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 0.00254989 s Info: 2452.73 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/TM19_popc128_proDtest 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 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 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 80 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 1400515861 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 5119 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: 1.21407 Info: TIME FOR READING PDB FILE: 0.0661001 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71205 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 0.951276 g/cm^3 Info: ATOM DENSITY = 0.0980019 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 24.3487 s, 2472.64 MB of memory in use Info: Startup phase 0 took 0.00379586 s, 2472.64 MB of memory in use Info: Startup phase 1 took 0.029407 s, 2478.14 MB of memory in use Info: Startup phase 2 took 0.00326014 s, 2478.39 MB of memory in use Info: Startup phase 3 took 0.00312996 s, 2478.39 MB of memory in use Info: PATCH GRID IS 3 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (21) HAS 981 ATOMS Info: Startup phase 4 took 0.013135 s, 2483.98 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 0.0040741 s, 2484.71 MB of memory in use Info: Startup phase 6 took 0.00298285 s, 2484.71 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00294518 s, 2484.71 MB of memory in use Info: CREATING 708 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 0.0316739 s, 2485.07 MB of memory in use Info: Startup phase 9 took 0.00305104 s, 2485.07 MB of memory in use Info: Startup phase 10 took 0.00296283 s, 2489.7 MB of memory in use Info: Finished startup at 24.4491 s, 2489.7 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps PRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26942e+09 -1.24859e+10 5.48184e+10 -2.67764e+10 -8.26942e+09 -2.67764e+10 3.08029e+10 GPRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26942e+09 -1.24859e+10 5.48184e+10 -2.67764e+10 -8.26943e+09 -2.67763e+10 3.08029e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 27.1688 9461.0691 6824.1439 70.2406 -64016.0021 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 329585.6008 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 281 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 6.08324e+08 -2.03151e+08 -2.01357e+08 -2.03151e+08 6.53291e+08 -2.63323e+08 -2.01357e+08 -2.63323e+08 4.43534e+08 GPRESSURE: 1 6.08323e+08 -2.03151e+08 -2.01357e+08 -2.03152e+08 6.53291e+08 -2.63325e+08 -2.01358e+08 -2.63321e+08 4.43529e+08 ENERGY: 1 326.8840 9589.8771 6828.9723 74.5244 -63999.9480 673820729.7653 0.0000 0.0000 0.0000 673773550.0751 0.0000 673773550.0751 673773550.0751 0.0000 568383258.8622 568380692.8362 329585.6008 568383258.8622 568380692.8362 MINIMIZER SLOWLY MOVING 211 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 5.12781e+07 4.89077e+06 2.04352e+06 4.89077e+06 4.5201e+07 -6.12629e+06 2.04352e+06 -6.12629e+06 2.61511e+07 GPRESSURE: 2 5.12754e+07 4.89018e+06 2.04359e+06 4.89012e+06 4.5202e+07 -6.12869e+06 2.04146e+06 -6.12561e+06 2.61456e+07 ENERGY: 2 1005.0252 9882.1210 6838.6359 79.2203 -63986.0790 48439797.5490 0.0000 0.0000 0.0000 48393616.4723 0.0000 48393616.4723 48393616.4723 0.0000 40876751.9484 40874348.2265 329585.6008 40876751.9484 40874348.2265 MINIMIZER SLOWLY MOVING 151 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.80586e+07 2.06747e+07 1.09208e+06 2.06747e+07 2.16068e+07 -261484 1.09208e+06 -261484 2.58907e+06 GPRESSURE: 3 2.80552e+07 2.06731e+07 1.09229e+06 2.06732e+07 2.16085e+07 -264056 1.09036e+06 -261348 2.58435e+06 ENERGY: 3 1791.6246 10229.7845 6847.4857 81.5494 -63979.9522 20631004.0025 0.0000 0.0000 0.0000 20585974.4944 0.0000 20585974.4944 20585974.4944 0.0000 17418158.9813 17416014.9393 329585.6008 17418158.9813 17416014.9393 LDB: ============= START OF LOAD BALANCING ============== 25.0689 LDB: ============== END OF LOAD BALANCING =============== 25.0689 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.0693 MINIMIZER SLOWLY MOVING 117 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 1.0458e+07 4.58771e+06 -2.11599e+06 4.58771e+06 2.71468e+06 -1.09083e+06 -2.11599e+06 -1.09083e+06 952990 GPRESSURE: 4 1.04546e+07 4.58471e+06 -2.11609e+06 4.58461e+06 2.71636e+06 -1.09251e+06 -2.11786e+06 -1.09055e+06 948628 ENERGY: 4 2630.5268 10585.5893 6855.6553 84.8738 -63978.8558 5564712.0286 0.0000 0.0000 0.0000 5520889.8180 0.0000 5520889.8180 5520889.8180 0.0000 4708561.6880 4706514.3408 329585.6008 4708561.6880 4706514.3408 MINIMIZER SLOWLY MOVING 88 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.4226e+06 231043 -509571 231043 211975 -88280.8 -509571 -88280.8 326777 GPRESSURE: 5 1.41861e+06 227335 -509617 229013 213638 -89551.5 -511875 -88038.3 322804 ENERGY: 5 3329.6417 10919.6333 6860.5434 86.4604 -63979.8834 758362.2880 0.0000 0.0000 0.0000 715578.6833 0.0000 715578.6833 715578.6833 0.0000 653783.5207 651684.7855 329585.6008 653783.5207 651684.7855 MINIMIZER SLOWLY MOVING 64 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 220994 -10850.2 -95971.3 -10850.2 74962.7 8938.04 -95971.3 8938.04 116689 GPRESSURE: 6 217254 -14147.9 -96212 -12548 76210 8067.43 -98003.4 9462.65 113107 ENERGY: 6 3940.3796 11234.3205 6865.8237 89.2129 -63981.3056 146756.8341 0.0000 0.0000 0.0000 104905.2651 0.0000 104905.2651 104905.2651 0.0000 137548.8562 135523.4487 329585.6008 137548.8562 135523.4487 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 71122.4 -8239.98 -21906.2 -8239.98 52653 7152.79 -21906.2 7152.79 62235.7 GPRESSURE: 7 67102.5 -10422 -21787.4 -10282.1 52799 6226.54 -22900.9 7485.65 58660.9 ENERGY: 7 4417.0113 11478.8544 6873.7194 95.1735 -63982.5472 57415.4108 0.0000 0.0000 0.0000 16297.6222 0.0000 16297.6222 16297.6222 0.0000 62003.7001 59520.7946 329585.6008 62003.7001 59520.7946 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 45224.4 -3819.03 -5665.72 -3819.03 46491.8 3281.05 -5665.72 3281.05 45728.7 GPRESSURE: 8 41633.2 -6692.61 -5976.45 -5435.9 46246.4 2261.59 -6214.02 3290.18 41943.3 ENERGY: 8 4709.9990 11593.5752 6875.7881 98.0035 -63983.1417 38326.1714 0.0000 0.0000 0.0000 -2379.6045 0.0000 -2379.6045 -2379.6045 0.0000 45814.9730 43274.2814 329585.6008 45814.9730 43274.2814 MINIMIZER SLOWLY MOVING 14 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 39821.1 -1983.4 -1328.27 -1983.4 43991.9 1904.08 -1328.27 1904.08 40017.6 GPRESSURE: 9 36260.9 -4315.39 -1159.68 -3468.23 43647.8 956.063 -2061.41 1762.47 35859.7 ENERGY: 9 4914.6303 11683.4887 6876.9031 100.6592 -63983.6235 33018.5223 0.0000 0.0000 0.0000 -7389.4199 0.0000 -7389.4199 -7389.4199 0.0000 41276.8852 38589.4315 329585.6008 41276.8852 38589.4315 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 38878.7 -1491.04 -552.248 -1491.04 43443.2 1711.73 -552.248 1711.73 38966.3 GPRESSURE: 10 34946.3 -3765.96 -181.711 -2549.96 43026.5 593.225 -1220.49 1630.95 34754.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 4963.8743 11692.0797 6877.6108 103.4848 -63984.2084 32025.7588 0.0000 0.0000 0.0000 -8321.4000 0.0000 -8321.4000 -8321.4000 0.0000 40429.3825 37575.8184 329585.6008 40429.3825 37575.8184 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.20063e+08 TO 420063 PRESSURE: 11 38545.6 -1486.66 -549.432 -1486.66 43041.2 1707.63 -549.432 1707.63 38598 GPRESSURE: 11 34502.2 -3722.25 -198.27 -2532.72 42436.7 614.75 -1222.92 1647.8 34281.7 ENERGY: 11 4970.8367 11691.0017 6877.6456 103.5118 -63991.7565 31609.8321 0.0000 0.0000 0.0000 -8738.9287 0.0000 -8738.9287 -8738.9287 0.0000 40061.5969 37073.5478 329585.6008 40061.5969 37073.5478 PRESSURE: 12 38218.1 -1482.26 -546.474 -1482.26 42646.8 1703.82 -546.474 1703.82 38236.7 GPRESSURE: 12 34066.8 -3679.44 -213.744 -2515.94 41860.1 635.878 -1224.55 1664.09 33819.2 ENERGY: 12 4977.8809 11689.9647 6877.6822 103.5394 -63999.3088 31201.8461 0.0000 0.0000 0.0000 -9148.3957 0.0000 -9148.3957 -9148.3957 0.0000 39700.5367 36582.0142 329585.6008 39700.5367 36582.0142 PRESSURE: 13 37579.5 -1473.48 -540.206 -1473.48 41879.9 1696.86 -540.206 1696.86 37534.1 GPRESSURE: 13 33221.2 -3596.39 -241.694 -2483.76 40744.4 676.718 -1225.68 1694.82 32924 ENERGY: 13 4992.2143 11688.0136 6877.7608 103.5969 -64014.4118 30408.8918 0.0000 0.0000 0.0000 -9943.9344 0.0000 -9943.9344 -9943.9344 0.0000 38997.8335 35629.8357 329585.6008 38997.8335 35629.8357 PRESSURE: 14 36363.5 -1455.86 -526.375 -1455.86 40428.7 1685.44 -526.375 1685.44 36204.7 GPRESSURE: 14 31624.3 -3439.86 -286.757 -2424.18 38653.2 753.356 -1220.32 1749.71 31245.9 ENERGY: 14 5021.8578 11684.6041 6877.9404 103.7203 -64044.6630 28909.7871 0.0000 0.0000 0.0000 -11446.7532 0.0000 -11446.7532 -11446.7532 0.0000 37665.6504 33841.1329 329585.6008 37665.6504 33841.1329 PRESSURE: 15 34152 -1420.61 -495.011 -1420.61 37820.2 1669.68 -495.011 1669.68 33816.1 GPRESSURE: 15 28765.2 -3160.45 -342.274 -2320.56 34963.1 887.54 -1186.67 1836.03 28284.7 ENERGY: 15 5085.0236 11679.7599 6878.3893 104.0014 -64105.1668 26221.2964 0.0000 0.0000 0.0000 -14136.6962 0.0000 -14136.6962 -14136.6962 0.0000 35262.7903 30671.0131 329585.6008 35262.7903 30671.0131 PRESSURE: 16 30447.6 -1351.17 -426.036 -1351.17 33543.8 1651.28 -426.036 1651.28 29907.6 GPRESSURE: 16 24114.7 -2707.88 -364.46 -2154.97 29117.7 1089.98 -1069.45 1934.63 23602 ENERGY: 16 5226.6451 11678.0059 6879.6583 104.7010 -64226.3062 21843.0816 0.0000 0.0000 0.0000 -18494.2143 0.0000 -18494.2143 -18494.2143 0.0000 31299.6714 25611.4941 329585.6008 31299.6714 25611.4941 PRESSURE: 17 25033.8 -1223.2 -299.183 -1223.2 27509.1 1611.94 -299.183 1611.94 24432 GPRESSURE: 17 17677.9 -2085.04 -265.63 -1908.43 21367 1303.28 -804.255 1947.88 17444.7 ENERGY: 17 5569.2361 11706.5121 6883.7898 106.6519 -64469.0123 15798.6265 0.0000 0.0000 0.0000 -24404.1960 0.0000 -24404.1960 -24404.1960 0.0000 25658.2862 18829.8698 329585.6008 25658.2862 18829.8698 PRESSURE: 18 18537.2 -1029.15 -156.619 -1029.15 20570.6 1456.32 -156.619 1456.32 18275.8 GPRESSURE: 18 10740.1 -1422 -31.8454 -1560.44 13454.3 1352.44 -485.55 1699.9 11333 ENERGY: 18 6477.0323 11893.6693 6899.7658 112.7611 -64956.6258 9379.0019 0.0000 0.0000 0.0000 -30194.3953 0.0000 -30194.3953 -30194.3953 0.0000 19127.8672 11842.4580 329585.6008 19127.8672 11842.4580 PRESSURE: 19 12286.6 -861.978 -146.36 -861.978 14014.3 1090.65 -146.36 1090.65 12730.1 GPRESSURE: 19 5613.61 -971.675 194.739 -1231.7 7916.41 1195.03 -440.755 1163.02 7372.16 ENERGY: 19 9056.4133 12801.5046 6950.1830 133.5223 -65940.7999 4996.7027 0.0000 0.0000 0.0000 -32002.4740 0.0000 -32002.4740 -32002.4740 0.0000 13010.3449 6967.3931 329585.6008 13010.3449 6967.3931 LDB: ============= START OF LOAD BALANCING ============== 27.5459 LDB: Largest compute 25 load 0.102152 is 4.7% of average load 2.189422 LDB: Average compute 0.011359 is 0.5% of average load 2.189422 LDB: Partitioning computes with target load 0.218942 LDB: Increased migratable compute count from 684 to 684 LDB: Largest unpartitionable compute is 0.010016 LDB: ============== END OF LOAD BALANCING =============== 27.5466 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27.5469 PRESSURE: 20 10179.1 -706.507 -1068.03 -706.507 10993.2 744.846 -1068.03 744.846 13395.2 GPRESSURE: 20 6005.61 403.872 2063.43 -2902.15 12311.2 1393.29 -3378.2 -632.026 12725 Info: Initial time: 4 CPUs 0.153608 s/step 1.77787 days/ns 2576.54 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 15448.2006 16792.9513 7077.9660 204.9588 -67939.9731 9983.4830 0.0000 0.0000 0.0000 -18432.4134 0.0000 -18432.4134 -18432.4134 0.0000 11522.5073 10347.2716 329585.6008 11522.5073 10347.2716 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1808.08 13570.1 DUDX -5.23642e+07 1.22692e+07 1.21755e+08 PRESSURE: 21 13326.2 -879.59 -130.475 -879.59 15120.9 1169.19 -130.475 1169.19 13639.2 GPRESSURE: 21 6294.88 -1025.28 155.52 -1267.22 8622.79 1223.8 -413.478 1274.21 7841.64 ENERGY: 21 8378.0621 12526.2588 6946.8909 127.7248 -65711.0684 5506.5076 0.0000 0.0000 0.0000 -32225.6242 0.0000 -32225.6242 -32225.6242 0.0000 14028.7910 7586.4376 329585.6008 14028.7910 7586.4376 LINE MINIMIZER BRACKET: DX 9.82507e-05 2.97493e-05 DU -2031.23 223.15 DUDX -5.23642e+07 2.56682e+06 1.22692e+07 PRESSURE: 22 13710.8 -886.884 -126.834 -886.884 15525.6 1195.85 -126.834 1195.85 13975.1 GPRESSURE: 22 6569.3 -1046.16 141.631 -1284.04 8911.79 1234.45 -408.515 1312.25 8038.63 ENERGY: 22 8163.5452 12444.0093 6943.2840 125.9354 -65635.3072 5724.9154 0.0000 0.0000 0.0000 -32233.6179 0.0000 -32233.6179 -32233.6179 0.0000 14403.8299 7839.9058 329585.6008 14403.8299 7839.9058 LINE MINIMIZER BRACKET: DX 8.84256e-05 9.82507e-06 DU -2039.22 7.99374 DUDX -5.23642e+07 -980844 2.56682e+06 PRESSURE: 23 13603.5 -884.748 -127.723 -884.748 15412.9 1188.52 -127.723 1188.52 13881.4 GPRESSURE: 23 6491.63 -1040.17 145.468 -1279.15 8829.83 1231.44 -409.66 1301.77 7982.5 ENERGY: 23 8221.6811 12466.0677 6944.4073 126.4182 -65655.9931 5662.5187 0.0000 0.0000 0.0000 -32234.9002 0.0000 -32234.9002 -32234.9002 0.0000 14299.2379 7767.9836 329585.6008 14299.2379 7767.9836 LDB: ============= START OF LOAD BALANCING ============== 28.1693 LDB: ============== END OF LOAD BALANCING =============== 28.1694 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28.1698 LINE MINIMIZER BRACKET: DX 2.68518e-06 7.13988e-06 DU -1.28223 9.27597 DUDX -980844 15906.9 2.56682e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.92821e+07 TO 39282.1 PRESSURE: 24 13541.8 -888.571 -127.561 -888.571 15319.8 1181.39 -127.561 1181.39 13806.5 GPRESSURE: 24 6473.09 -1042.09 143.091 -1273.73 8760.16 1214.71 -396.654 1283.35 7948.03 ENERGY: 24 8166.2187 12435.5166 6943.3778 125.9222 -65676.4295 5618.7733 0.0000 0.0000 0.0000 -32386.6210 0.0000 -32386.6210 -32386.6210 0.0000 14222.7020 7727.0936 329585.6008 14222.7020 7727.0936 PRESSURE: 25 13480.8 -891.68 -127.407 -891.68 15228.9 1174.86 -127.407 1174.86 13732.9 GPRESSURE: 25 6455.21 -1043.07 140.986 -1267.99 8693.98 1199.32 -384.282 1266.39 7915.02 ENERGY: 25 8111.1670 12405.1358 6942.1718 125.4288 -65696.8682 5576.7967 0.0000 0.0000 0.0000 -32536.1682 0.0000 -32536.1682 -32536.1682 0.0000 14147.5577 7688.0693 329585.6008 14147.5577 7688.0693 PRESSURE: 26 13360.8 -896.058 -127.169 -896.058 15053.3 1163.47 -127.169 1163.47 13589.3 GPRESSURE: 26 6421.23 -1042.69 137.496 -1255.7 8571.14 1172.2 -361.321 1236.45 7853.14 ENERGY: 26 8002.2991 12344.8929 6939.3306 124.4501 -65737.7568 5497.7819 0.0000 0.0000 0.0000 -32829.0021 0.0000 -32829.0021 -32829.0021 0.0000 14001.1340 7615.1719 329585.6008 14001.1340 7615.1719 PRESSURE: 27 13127.6 -898.61 -126.852 -898.61 14723.4 1146.52 -126.852 1146.52 13314.8 GPRESSURE: 27 6359.36 -1034.17 133.132 -1228.07 8358.36 1130.61 -321.342 1190.16 7744.3 ENERGY: 27 7789.5309 12226.5387 6932.6646 122.5255 -65819.5431 5357.2922 0.0000 0.0000 0.0000 -33390.9911 0.0000 -33390.9911 -33390.9911 0.0000 13721.9130 7487.3371 329585.6008 13721.9130 7487.3371 PRESSURE: 28 12681.9 -884.628 -126.392 -884.628 14130.3 1129.97 -126.392 1129.97 12807.2 GPRESSURE: 28 6255.83 -994.414 131.822 -1162.23 8032.8 1084.62 -259.42 1137.35 7575.04 ENERGY: 28 7384.0606 11998.7636 6919.3375 118.8126 -65983.1808 5132.9608 0.0000 0.0000 0.0000 -34429.2458 0.0000 -34429.2458 -34429.2458 0.0000 13206.4796 7287.8909 329585.6008 13206.4796 7287.8909 PRESSURE: 29 11852.6 -807.305 -123.083 -807.305 13115.9 1136.59 -123.083 1136.59 11907.1 GPRESSURE: 29 6114.48 -858.825 147.452 -1003.01 7633.06 1080.26 -181.57 1124.19 7375.06 ENERGY: 29 6654.8806 11580.7266 6899.3963 111.9730 -66311.1904 4845.8225 0.0000 0.0000 0.0000 -36218.3915 0.0000 -36218.3915 -36218.3915 0.0000 12291.8495 7040.8692 329585.6008 12291.8495 7040.8692 PRESSURE: 30 10376.7 -537.097 -86.4496 -537.097 11492.5 1246.1 -86.4496 1246.1 10415.8 GPRESSURE: 30 6028.93 -445.569 267.909 -625.319 7422.94 1292.03 -106.745 1310.44 7379.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 5534.3755 10896.7813 6873.9157 101.0040 -66969.0002 4721.6439 0.0000 0.0000 0.0000 -38841.2798 0.0000 -38841.2798 -38841.2798 0.0000 10761.6819 6943.9144 329585.6008 10761.6819 6943.9144 PRESSURE: 31 8631 1076.13 421.599 1076.13 10531.4 2279.73 421.599 2279.73 9175.08 GPRESSURE: 31 6726.98 2115.07 2468.59 463.446 10515.1 4544.14 -218.806 3271.85 10348 ENERGY: 31 4716.0658 10108.7679 6843.1022 94.2652 -68292.9311 6932.8029 0.0000 0.0000 0.0000 -39597.9270 0.0000 -39597.9270 -39597.9270 0.0000 9445.8446 9196.7082 329585.6008 9445.8446 9196.7082 PRESSURE: 32 58058.7 -30384.9 -79426.3 -30384.9 642524 342951 -79426.3 342951 291771 GPRESSURE: 32 94317.9 -15975.1 -55906.3 -35581.8 681865 422566 -125347 335500 303859 ENERGY: 32 9218.6629 10512.0370 6848.5194 433.3829 -70971.0312 396933.1773 0.0000 0.0000 0.0000 352974.7481 0.0000 352974.7481 352974.7481 0.0000 330784.7986 360014.1543 329585.6008 330784.7986 360014.1543 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -756.647 392573 DUDX -1.57034e+07 1.60089e+07 4.3456e+08 PRESSURE: 33 9030.61 49.0971 80.4274 49.0971 10304.3 1597.37 80.4274 1597.37 9262.05 GPRESSURE: 33 6248.18 459.129 853.696 -66.8839 8212.21 2180.98 -78.8582 1977.19 8254.64 ENERGY: 33 4823.7606 10350.9525 6853.7689 94.0086 -67732.8378 5379.8011 0.0000 0.0000 0.0000 -40230.5461 0.0000 -40230.5461 -40230.5461 0.0000 9532.3277 7571.6743 329585.6008 9532.3277 7571.6743 LINE MINIMIZER BRACKET: DX 0.000147949 0.000108051 DU -1389.27 632.619 DUDX -1.57034e+07 -2.09986e+06 1.60089e+07 PRESSURE: 34 8936.19 138.553 109.441 138.553 10253.9 1655.3 109.441 1655.3 9200.79 GPRESSURE: 34 6292.92 600.533 972.32 -2.45879 8387.56 2353.08 -83.3075 2088.31 8425.46 ENERGY: 34 4789.3679 10311.6299 6852.1618 93.7375 -67806.6690 5511.5638 0.0000 0.0000 0.0000 -40248.2080 0.0000 -40248.2080 -40248.2080 0.0000 9463.6389 7701.9804 329585.6008 9463.6389 7701.9804 LINE MINIMIZER BRACKET: DX 1.42616e-05 9.37894e-05 DU -17.6619 650.281 DUDX -2.09986e+06 -354593 1.60089e+07 PRESSURE: 35 8879.33 202.752 130.453 202.752 10230.3 1697.11 130.453 1697.11 9167.19 GPRESSURE: 35 6325.18 702.437 1060.95 41.1027 8517.91 2481.34 -87.6381 2168.47 8550.6 ENERGY: 35 4770.0704 10287.0078 6851.1359 93.6047 -67855.2345 5607.5596 0.0000 0.0000 0.0000 -40245.8560 0.0000 -40245.8560 -40245.8560 0.0000 9425.6153 7797.8995 329585.6008 9425.6153 7797.8995 LINE MINIMIZER BRACKET: DX 1.42616e-05 9.37894e-06 DU -17.6619 2.352 DUDX -2.09986e+06 -354593 866508 PRESSURE: 36 8919.07 156.884 115.427 156.884 10246.2 1667.21 115.427 1667.21 9190.38 GPRESSURE: 36 6302.12 629.594 997.341 10.2024 8424.42 2389.3 -84.4491 2111.17 8461 ENERGY: 36 4783.4429 10304.3173 6851.8588 93.6948 -67820.8917 5538.8764 0.0000 0.0000 0.0000 -40248.7014 0.0000 -40248.7014 -40248.7014 0.0000 9451.8823 7729.1820 329585.6008 9451.8823 7729.1820 LINE MINIMIZER BRACKET: DX 2.74685e-06 6.63209e-06 DU -0.493399 2.8454 DUDX -354593 -3429 866508 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.40219e+07 TO 64021.9 PRESSURE: 37 8486.94 -182.189 -158.019 -182.189 9705.6 1300.58 -158.019 1300.58 8480.05 GPRESSURE: 37 6084.55 28.4818 286.517 -137.353 7616.23 1534.04 -173.909 1369.41 7423.17 ENERGY: 37 4750.9976 10283.2756 6850.6342 91.3347 -67851.6385 4941.3549 0.0000 0.0000 0.0000 -40934.0416 0.0000 -40934.0416 -40934.0416 0.0000 8890.8639 7041.3194 329585.6008 8890.8639 7041.3194 PRESSURE: 38 8244.11 -321.56 -249.888 -321.56 9402.39 1160.33 -249.888 1160.33 8146.08 GPRESSURE: 38 5936.34 -192.978 59.4045 -217.407 7250.9 1237.95 -198.118 1113.57 7025.36 ENERGY: 38 4721.1996 10264.9407 6849.4715 89.0395 -67882.3622 4661.1607 0.0000 0.0000 0.0000 -41296.5501 0.0000 -41296.5501 -41296.5501 0.0000 8597.5283 6737.5339 329585.6008 8597.5283 6737.5339 PRESSURE: 39 7924.5 -442.689 -281.06 -442.689 9009.62 1075.83 -281.06 1075.83 7811.72 GPRESSURE: 39 5724.7 -360.919 -54.1628 -312.044 6867.88 1060.85 -188.285 967.701 6738.2 ENERGY: 39 4667.3273 10237.1275 6847.3510 84.6399 -67943.7815 4384.3797 0.0000 0.0000 0.0000 -41722.9561 0.0000 -41722.9561 -41722.9561 0.0000 8248.6111 6443.5936 329585.6008 8248.6111 6443.5936 LDB: ============= START OF LOAD BALANCING ============== 30.6869 LDB: Largest compute 27 load 0.099337 is 4.6% of average load 2.168926 LDB: Average compute 0.011267 is 0.5% of average load 2.168926 LDB: TIME 30.6911 LOAD: AVG 2.16893 MAX 2.35554 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2576.55 MB LDB: TIME 30.6942 LOAD: AVG 2.16893 MAX 2.1706 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 TorusLB MEM: 2576.55 MB LDB: ============== END OF LOAD BALANCING =============== 30.6953 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30.6992 PRESSURE: 40 7827.04 -340.496 383.108 -340.496 8615.3 1459.22 383.108 1459.22 8558.33 GPRESSURE: 40 6012.8 -258.568 540.765 -60.6969 6585.63 1402.24 862.528 1346.4 7667.81 Info: Initial time: 4 CPUs 0.157352 s/step 1.8212 days/ns 2571.07 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 4569.1440 10220.0819 6844.0607 76.5907 -68066.3234 4767.6250 0.0000 0.0000 0.0000 -41588.8211 0.0000 -41588.8211 -41588.8211 0.0000 8333.5565 6755.4137 329585.6008 8333.5565 6755.4137 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -426.406 134.135 DUDX -1.7883e+07 -1.00198e+07 3.39597e+07 PRESSURE: 41 7746.35 -483.281 -223.056 -483.281 8774.56 1090.84 -223.056 1090.84 7717.58 GPRESSURE: 41 5631.86 -415.416 -33.0737 -339.528 6668.36 1045.88 -100.402 961.829 6709.37 ENERGY: 41 4626.0724 10223.7582 6845.8283 81.1903 -67994.4986 4299.4068 0.0000 0.0000 0.0000 -41918.2426 0.0000 -41918.2426 -41918.2426 0.0000 8079.4931 6336.5305 329585.6008 8079.4931 6336.5305 LINE MINIMIZER BRACKET: DX 2.64644e-05 3.75356e-05 DU -195.286 329.421 DUDX -1.00198e+07 -4.07614e+06 3.39597e+07 PRESSURE: 42 7720.8 -483.747 -190.715 -483.747 8731.56 1108.37 -190.715 1108.37 7733.45 GPRESSURE: 42 5630.38 -417.904 -8.76375 -333.686 6634.45 1058.42 -53.1833 975.397 6739.48 ENERGY: 42 4616.9824 10221.9936 6845.5169 80.4379 -68005.9000 4304.8667 0.0000 0.0000 0.0000 -41936.1024 0.0000 -41936.1024 -41936.1024 0.0000 8061.9368 6334.7671 329585.6008 8061.9368 6334.7671 LINE MINIMIZER BRACKET: DX 5.95222e-06 3.15834e-05 DU -17.8598 347.281 DUDX -4.07614e+06 -1.8255e+06 3.39597e+07 PRESSURE: 43 7710.57 -481.995 -168.531 -481.995 8710.57 1121.08 -168.531 1121.08 7751.2 GPRESSURE: 43 5634.48 -417.006 9.19627 -327.524 6618.47 1068.7 -20.4203 986.221 6764.74 ENERGY: 43 4612.1739 10221.2422 6845.3565 80.0421 -68011.9480 4313.5269 0.0000 0.0000 0.0000 -41939.6064 0.0000 -41939.6064 -41939.6064 0.0000 8057.4489 6339.2294 329585.6008 8057.4489 6339.2294 LINE MINIMIZER BRACKET: DX 3.15834e-06 2.84251e-05 DU -3.50397 350.785 DUDX -1.8255e+06 -355804 3.39597e+07 PRESSURE: 44 7703.71 -478.981 -144.84 -478.981 8692.9 1135 -144.84 1135 7774 GPRESSURE: 44 5641.72 -414.585 29.1443 -319.723 6605.44 1080.58 14.9018 998.648 6794.35 ENERGY: 44 4607.8533 10220.6748 6845.2149 79.6881 -68017.4043 4325.4662 0.0000 0.0000 0.0000 -41938.5070 0.0000 -41938.5070 -41938.5070 0.0000 8056.8707 6347.1716 329585.6008 8056.8707 6347.1716 LINE MINIMIZER BRACKET: DX 3.15834e-06 2.84251e-06 DU -3.50397 1.09933 DUDX -1.8255e+06 -355804 1.1759e+06 PRESSURE: 45 7708.71 -481.397 -163.198 -481.397 8706.23 1124.19 -163.198 1124.19 7756.03 GPRESSURE: 45 5635.88 -416.567 13.6261 -325.857 6615.23 1071.3 -12.5005 988.947 6771.19 ENERGY: 45 4611.1382 10221.0969 6845.3223 79.9571 -68013.2556 4316.0062 0.0000 0.0000 0.0000 -41939.7348 0.0000 -41939.7348 -41939.7348 0.0000 8056.9893 6340.7668 329585.6008 8056.9893 6340.7668 LINE MINIMIZER BRACKET: DX 6.81014e-07 2.16149e-06 DU -0.128478 1.22781 DUDX -355804 -8392.02 1.1759e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.74916e+07 TO 17491.6 PRESSURE: 46 7497.93 -500.168 -218.029 -500.168 8473.04 1057.56 -218.029 1057.56 7494.12 GPRESSURE: 46 5497.24 -447.369 -41.051 -371.359 6460.99 987.934 -100.801 927.739 6589.57 ENERGY: 46 4533.2193 10163.4383 6843.2637 77.3152 -68063.9280 4144.5157 0.0000 0.0000 0.0000 -42302.1758 0.0000 -42302.1758 -42302.1758 0.0000 7821.6970 6182.5985 329585.6008 7821.6970 6182.5985 PRESSURE: 47 7301.89 -509.504 -253.654 -509.504 8255.24 1008.72 -253.654 1008.72 7273.8 GPRESSURE: 47 5380.74 -468.922 -76.6409 -402.466 6322.68 923.628 -157.657 881.293 6449.61 ENERGY: 47 4458.3482 10108.0452 6841.2917 74.7913 -68114.6005 4002.6449 0.0000 0.0000 0.0000 -42629.4791 0.0000 -42629.4791 -42629.4791 0.0000 7610.3066 6051.0079 329585.6008 7610.3066 6051.0079 PRESSURE: 48 6938.78 -512.235 -293.633 -512.235 7853.12 941.148 -293.633 941.148 6904.82 GPRESSURE: 48 5189.11 -495.096 -117.537 -442.001 6082.9 827.754 -221.47 813.579 6240.73 ENERGY: 48 4318.1990 10003.8938 6837.6113 70.0850 -68215.9656 3775.8509 0.0000 0.0000 0.0000 -43210.3257 0.0000 -43210.3257 -43210.3257 0.0000 7232.2409 5837.5793 329585.6008 7232.2409 5837.5793 PRESSURE: 49 6275.95 -490.929 -326.763 -490.929 7141.36 857.904 -326.763 857.904 6296.39 GPRESSURE: 49 4893.68 -513.902 -154.523 -488.517 5713.77 695.407 -272.347 722.021 5953.94 ENERGY: 49 4079.1324 9821.0328 6831.3112 61.9519 -68418.7848 3451.4438 0.0000 0.0000 0.0000 -44173.9127 0.0000 -44173.9127 -44173.9127 0.0000 6571.2362 5520.4608 329585.6008 6571.2362 5520.4608 PRESSURE: 50 5060.5 -426.514 -359.572 -426.514 5971.83 750.391 -359.572 750.391 5256.43 GPRESSURE: 50 4476.13 -509.836 -185.036 -584.217 5311.73 504.866 -286.901 586.216 5591.47 TIMING: 50 CPU: 8.02907, 0.156259/step Wall: 8.02907, 0.156259/step, 0.171451 hours remaining, 2573.898438 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: 50 3782.7441 9551.2709 6822.9295 50.2017 -68824.8501 3084.8073 0.0000 0.0000 0.0000 -45532.8968 0.0000 -45532.8968 -45532.8968 0.0000 5429.5881 5126.4435 329585.6008 5429.5881 5126.4435 PRESSURE: 51 2959.48 -488.108 -313.999 -488.108 4590.71 496.903 -313.999 496.903 3553.28 GPRESSURE: 51 4415.83 -819.065 123.948 -1271.79 5933.91 -55.77 101.385 150.623 5555.73 ENERGY: 51 3979.4856 9380.3512 6823.2804 41.0774 -69639.0574 3290.7217 0.0000 0.0000 0.0000 -46124.1411 0.0000 -46124.1411 -46124.1411 0.0000 3701.1571 5301.8227 329585.6008 3701.1571 5301.8227 PRESSURE: 52 1577.39 -883.893 -1127.63 -883.893 5098 2254.38 -1127.63 2254.38 3634.86 GPRESSURE: 52 7452.26 228.436 -584.673 -4599.02 12666.2 1188.05 1114.87 1664.05 10143.8 ENERGY: 52 7582.2407 10290.2279 6860.0892 63.4942 -71279.4396 8635.9952 0.0000 0.0000 0.0000 -37847.3925 0.0000 -37847.3925 -37847.3925 0.0000 3436.7486 10087.4454 329585.6008 3436.7486 10087.4454 LINE MINIMIZER BRACKET: DX 0.000370298 0.000740596 DU -591.244 8276.75 DUDX -5.49421e+06 3.06135e+06 2.60033e+07 PRESSURE: 53 3566.97 -395.54 -363.173 -395.54 4863.47 609.593 -363.173 609.593 4049.5 GPRESSURE: 53 4240.32 -578.952 -106.997 -896.308 5440.25 231.54 -133.391 365.25 5423.6 ENERGY: 53 3795.9685 9382.8515 6820.5924 42.2496 -69371.2298 3052.1396 0.0000 0.0000 0.0000 -46277.4283 0.0000 -46277.4283 -46277.4283 0.0000 4159.9822 5034.7260 329585.6008 4159.9822 5034.7260 LINE MINIMIZER BRACKET: DX 0.000248614 0.000121684 DU -744.531 153.287 DUDX -5.49421e+06 -337257 3.06135e+06 PRESSURE: 54 3496.38 -399.383 -360.434 -399.383 4823.25 600.13 -360.434 600.13 3993.54 GPRESSURE: 54 4244.45 -592.161 -93.59 -924.353 5472.97 211.172 -115.952 348.396 5428.13 ENERGY: 54 3809.8248 9380.1207 6820.7560 42.0479 -69399.5122 3066.9653 0.0000 0.0000 0.0000 -46279.7976 0.0000 -46279.7976 -46279.7976 0.0000 4104.3933 5048.5177 329585.6008 4104.3933 5048.5177 LINE MINIMIZER BRACKET: DX 1.28489e-05 0.000108835 DU -2.36936 155.656 DUDX -337257 -29025.2 3.06135e+06 PRESSURE: 55 3437.5 -403.414 -357.718 -403.414 4790.92 591.759 -357.718 591.759 3946.79 GPRESSURE: 55 4249.99 -604.876 -80.8022 -949.623 5503.47 192.754 -100.045 333.303 5433.45 ENERGY: 55 3822.5809 9378.2647 6820.9168 41.8919 -69423.4434 3081.1485 0.0000 0.0000 0.0000 -46278.6407 0.0000 -46278.6407 -46278.6407 0.0000 4058.4008 5062.3018 329585.6008 4058.4008 5062.3018 LINE MINIMIZER BRACKET: DX 1.28489e-05 1.08835e-05 DU -2.36936 1.15693 DUDX -337257 -29025.2 238722 PRESSURE: 56 3490.02 -399.781 -360.159 -399.781 4819.71 599.244 -360.159 599.244 3988.51 GPRESSURE: 56 4244.95 -593.456 -92.2828 -926.996 5476.11 209.246 -114.295 346.81 5428.65 ENERGY: 56 3811.1480 9379.9016 6820.7722 42.0305 -69402.0775 3068.4136 0.0000 0.0000 0.0000 -46279.8116 0.0000 -46279.8116 -46279.8116 0.0000 4099.4146 5049.9041 329585.6008 4099.4146 5049.9041 LINE MINIMIZER BRACKET: DX 1.16716e-06 9.71632e-06 DU -0.0140027 1.17093 DUDX -29025.2 -615.018 238722 LINE MINIMIZER REDUCING GRADIENT FROM 2.17262e+07 TO 21726.2 PRESSURE: 57 3045.88 -354.07 -383.561 -354.07 3700.65 772.011 -383.561 772.011 3463.92 GPRESSURE: 57 4032.55 -544.147 -85.0752 -462.61 4312.39 415.306 -260.61 589.031 5082.04 ENERGY: 57 3776.9086 9282.7983 6814.6270 41.2879 -69552.7397 2607.0880 0.0000 0.0000 0.0000 -47030.0299 0.0000 -47030.0299 -47030.0299 0.0000 3403.4856 4475.6594 329585.6008 3403.4856 4475.6594 PRESSURE: 58 2626.99 -344.676 -390.357 -344.676 3159.42 748.073 -390.357 748.073 3041.36 GPRESSURE: 58 3882.1 -558.8 -35.4356 -400.212 3989.97 342.069 -250.023 544.403 4877.34 ENERGY: 58 3771.5269 9207.5258 6809.1694 41.0723 -69703.5945 2438.0102 0.0000 0.0000 0.0000 -47436.2898 0.0000 -47436.2898 -47436.2898 0.0000 2942.5888 4249.8039 329585.6008 2942.5888 4249.8039 PRESSURE: 59 1846.89 -392.543 -390.848 -392.543 2446.65 654.38 -390.848 654.38 2253.58 GPRESSURE: 59 3729.95 -722.788 182.491 -485.483 3892.6 13.4276 -161.422 382.794 4582.69 ENERGY: 59 3843.2590 9122.5847 6800.2724 42.2413 -70005.6899 2334.9441 0.0000 0.0000 0.0000 -47862.3885 0.0000 -47862.3885 -47862.3885 0.0000 2182.3722 4068.4124 329585.6008 2182.3722 4068.4124 LDB: ============= START OF LOAD BALANCING ============== 33.8668 LDB: Largest compute 26 load 0.137146 is 5.0% of average load 2.715795 LDB: Average compute 0.014164 is 0.5% of average load 2.715795 LDB: TIME 33.8702 LOAD: AVG 2.7158 MAX 2.86261 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2573.95 MB LDB: TIME 33.8729 LOAD: AVG 2.7158 MAX 2.86261 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2573.95 MB LDB: TIME 33.876 LOAD: AVG 2.7158 MAX 2.75163 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2573.95 MB LDB: ============== END OF LOAD BALANCING =============== 33.8767 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33.8771 PRESSURE: 60 279.777 -616.633 -526.177 -616.633 2018.12 727.472 -526.177 727.472 655.284 GPRESSURE: 60 3623.41 -1212 752.675 -576.578 5159.95 -977.818 -269.565 479.646 3869.42 Info: Initial time: 4 CPUs 0.158255 s/step 1.83166 days/ns 2574.28 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 4322.4605 9194.8882 6789.4039 51.1312 -70610.8251 2690.5368 0.0000 0.0000 0.0000 -47562.4045 0.0000 -47562.4045 -47562.4045 0.0000 984.3940 4217.5923 329585.6008 984.3940 4217.5923 LINE MINIMIZER BRACKET: DX 0.000107685 0.00021537 DU -426.099 299.984 DUDX -6.06949e+06 -1.99837e+06 4.4179e+06 PRESSURE: 61 1407.92 -459.225 -401.463 -459.225 2190.81 620.504 -401.463 620.504 1789.49 GPRESSURE: 61 3716.89 -894.286 377.702 -592.797 4093.88 -276.657 -116.941 315.25 4425.07 ENERGY: 61 3936.1719 9112.1387 6796.2461 43.9431 -70183.8677 2375.0496 0.0000 0.0000 0.0000 -47920.3184 0.0000 -47920.3184 -47920.3184 0.0000 1796.0728 4078.6142 329585.6008 1796.0728 4078.6142 LINE MINIMIZER BRACKET: DX 6.34558e-05 0.000151914 DU -57.9299 357.914 DUDX -1.99837e+06 147820 4.4179e+06 PRESSURE: 62 1451.79 -451.561 -399.543 -451.561 2210.68 622.399 -399.543 622.399 1836.3 GPRESSURE: 62 3716.66 -875.594 356.918 -581.6 4065.02 -244.798 -119.892 319.635 4441.7 ENERGY: 62 3925.1618 9111.9212 6796.6118 43.7387 -70166.0583 2368.0139 0.0000 0.0000 0.0000 -47920.6109 0.0000 -47920.6109 -47920.6109 0.0000 1832.9244 4074.4602 329585.6008 1832.9244 4074.4602 LINE MINIMIZER BRACKET: DX 5.71103e-05 6.34558e-06 DU -58.2224 0.292511 DUDX -1.99837e+06 -59009.1 147820 PRESSURE: 63 1439.48 -453.693 -400.066 -453.693 2204.98 621.824 -400.066 621.824 1823.17 GPRESSURE: 63 3716.69 -880.817 362.728 -584.749 4072.94 -253.689 -119.026 318.335 4437.07 ENERGY: 63 3928.2134 9111.9545 6796.5084 43.7953 -70171.0559 2369.9246 0.0000 0.0000 0.0000 -47920.6597 0.0000 -47920.6597 -47920.6597 0.0000 1822.5439 4075.5671 329585.6008 1822.5439 4075.5671 LINE MINIMIZER BRACKET: DX 1.78129e-06 4.5643e-06 DU -0.0488334 0.341344 DUDX -59009.1 -740.073 147820 LINE MINIMIZER REDUCING GRADIENT FROM 2.18903e+07 TO 21890.3 PRESSURE: 64 668.825 -13.985 -440.509 -13.985 1288.14 830.41 -440.509 830.41 1223.36 GPRESSURE: 64 2933.1 -102.619 -172.226 602.855 2842.5 605.805 -287.19 677.986 3650.29 ENERGY: 64 3750.7801 9001.0136 6784.4000 46.8368 -70385.3302 1866.9692 0.0000 0.0000 0.0000 -48935.3305 0.0000 -48935.3305 -48935.3305 0.0000 1060.1089 3141.9641 329585.6008 1060.1089 3141.9641 PRESSURE: 65 217.809 229.216 -344.849 229.216 866.589 938.15 -344.849 938.15 726.566 GPRESSURE: 65 2928.2 160.868 -115.852 1295.44 2597.32 775.955 -100.524 803.635 3213.38 ENERGY: 65 3712.9960 8928.8922 6774.3265 51.7280 -70599.4260 1795.1030 0.0000 0.0000 0.0000 -49336.3803 0.0000 -49336.3803 -49336.3803 0.0000 603.6548 2912.9657 329585.6008 603.6548 2912.9657 PRESSURE: 66 -352.859 588.721 -185.98 588.721 -306.003 1049.12 -185.98 1049.12 -178.029 GPRESSURE: 66 3286.77 703.565 17.3917 1571.93 2258.78 928.652 -1.25411 1006.08 2548.35 ENERGY: 66 4123.5654 8939.0244 6761.7430 67.5516 -71027.5149 1904.2412 0.0000 0.0000 0.0000 -49231.3892 0.0000 -49231.3892 -49231.3892 0.0000 -278.9638 2697.9680 329585.6008 -278.9638 2697.9680 LINE MINIMIZER BRACKET: DX 9.73353e-05 0.000194671 DU -401.05 104.991 DUDX -5.92282e+06 -2.60795e+06 4.05929e+06 PRESSURE: 67 -51.9036 441.048 -238.647 441.048 462.335 1019.22 -238.647 1019.22 336.292 GPRESSURE: 67 3129.58 421.171 -35.8078 1700.52 2463.77 872.573 60.2812 922.03 2903.75 ENERGY: 67 3801.0290 8891.6936 6767.8751 57.2639 -70776.7317 1817.5804 0.0000 0.0000 0.0000 -49441.2897 0.0000 -49441.2897 -49441.2897 0.0000 248.9078 2832.3671 329585.6008 248.9078 2832.3671 LINE MINIMIZER BRACKET: DX 8.06557e-05 0.000114015 DU -104.909 209.9 DUDX -2.60795e+06 -28343.2 4.05929e+06 PRESSURE: 68 -83.8853 466.645 -225.374 466.645 393.604 1027.64 -225.374 1027.64 282.265 GPRESSURE: 68 3160.44 456.797 -25.3633 1727.52 2442.33 882.268 73.9462 937.108 2862.73 ENERGY: 68 3822.6893 8891.0452 6767.1125 58.1597 -70801.8351 1823.1648 0.0000 0.0000 0.0000 -49439.6636 0.0000 -49439.6636 -49439.6636 0.0000 197.3277 2821.8358 329585.6008 197.3277 2821.8358 LINE MINIMIZER BRACKET: DX 8.06557e-05 1.14015e-05 DU -104.909 1.62611 DUDX -2.60795e+06 -28343.2 318943 PRESSURE: 69 -55.1634 443.693 -237.278 443.693 455.587 1020.11 -237.278 1020.11 330.869 GPRESSURE: 69 3132.71 424.782 -34.7375 1703.63 2461.66 873.589 61.7964 923.575 2899.6 ENERGY: 69 3803.0906 8891.5745 6767.7972 57.3522 -70779.2502 1818.1221 0.0000 0.0000 0.0000 -49441.3136 0.0000 -49441.3136 -49441.3136 0.0000 243.7642 2831.3265 329585.6008 243.7642 2831.3265 LINE MINIMIZER BRACKET: DX 1.14015e-06 1.02614e-05 DU -0.0238885 1.65 DUDX -28343.2 6455.81 318943 LINE MINIMIZER REDUCING GRADIENT FROM 5.00891e+07 TO 50089.1 PRESSURE: 70 -721.962 17.5107 -393.455 17.5107 -723.009 756.726 -393.455 756.726 -80.1783 GPRESSURE: 70 1659.88 32.95 -270.268 131.267 1434.49 614.762 -595.264 691.746 2283.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 3888.2575 8796.2819 6755.8238 63.6395 -70986.3318 1279.6881 0.0000 0.0000 0.0000 -50202.6410 0.0000 -50202.6410 -50202.6410 0.0000 -508.3833 1792.4986 329585.6008 -508.3833 1792.4986 PRESSURE: 71 -750.323 128.016 -647.982 128.016 -967.095 645.768 -647.982 645.768 -174.291 GPRESSURE: 71 1835.33 333.993 -523.191 338.472 1782.45 451.837 -927.086 418.418 2077.67 ENERGY: 71 4265.7405 8897.0308 6749.3822 71.8637 -71192.3316 1628.9056 0.0000 0.0000 0.0000 -49579.4088 0.0000 -49579.4088 -49579.4088 0.0000 -630.5697 1898.4832 329585.6008 -630.5697 1898.4832 LINE MINIMIZER BRACKET: DX 8.47764e-05 8.47764e-05 DU -761.327 623.232 DUDX -5.00891e+07 1.06552e+06 1.49171e+07 PRESSURE: 72 -695.315 10.8531 -385.356 10.8531 -681.802 761.437 -385.356 761.437 -53.5699 GPRESSURE: 72 1679.35 22.0901 -260.175 119.126 1450.41 617.386 -578.006 698.206 2326.88 ENERGY: 72 3865.9329 8797.5678 6756.7734 62.9223 -70965.6877 1275.4170 0.0000 0.0000 0.0000 -50207.0743 0.0000 -50207.0743 -50207.0743 0.0000 -476.8956 1818.8834 329585.6008 -476.8956 1818.8834 LINE MINIMIZER BRACKET: DX 7.62988e-05 8.47764e-06 DU -765.761 4.43325 DUDX -5.00891e+07 -19536 1.06552e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.88998e+06 TO 8889.98 PRESSURE: 73 -636.296 -31.8497 -350.317 -31.8497 -616.412 691.971 -350.317 691.971 60.2724 GPRESSURE: 73 1370.55 -13.6437 -278.925 83.6327 1153.71 518.681 -485.713 593.926 2093.85 ENERGY: 73 3634.6090 8667.6485 6750.5789 58.5090 -70933.2075 1044.3545 0.0000 0.0000 0.0000 -50777.5077 0.0000 -50777.5077 -50777.5077 0.0000 -397.4783 1539.3710 329585.6008 -397.4783 1539.3710 PRESSURE: 74 -524.372 -55.3966 -331.169 -55.3966 -512.7 640.101 -331.169 640.101 205.989 GPRESSURE: 74 1146.15 -40.8157 -284.49 56.3775 923.56 457.88 -430.427 524.853 1902.09 ENERGY: 74 3432.1540 8551.1795 6744.3110 54.4681 -70900.7783 873.8152 0.0000 0.0000 0.0000 -51244.8506 0.0000 -51244.8506 -51244.8506 0.0000 -277.0276 1323.9328 329585.6008 -277.0276 1323.9328 PRESSURE: 75 -237.07 -78.1255 -311.507 -78.1255 -257.845 560.49 -311.507 560.49 542.714 GPRESSURE: 75 817.125 -78.9681 -279.008 17.3054 566.032 383.169 -361.487 432.286 1589.6 ENERGY: 75 3112.2154 8357.1419 6730.7453 47.5095 -70835.7592 630.1720 0.0000 0.0000 0.0000 -51957.9751 0.0000 -51957.9751 -51957.9751 0.0000 15.9329 990.9200 329585.6008 15.9329 990.9200 PRESSURE: 76 379.692 -94.1573 -281.77 -94.1573 294.264 436.825 -281.77 436.825 1266.67 GPRESSURE: 76 353.272 -127.733 -232.569 -29.1508 48.8694 289.611 -240.25 295.957 1112.8 ENERGY: 76 2803.6407 8111.3472 6713.0123 38.2167 -70705.3224 341.1424 0.0000 0.0000 0.0000 -52697.9631 0.0000 -52697.9631 -52697.9631 0.0000 646.8743 504.9810 329585.6008 646.8743 504.9810 PRESSURE: 77 1596.25 -146.548 4.24159 -146.548 1405.87 223.337 4.24159 223.337 2917.35 GPRESSURE: 77 172.5 -663.292 330.38 -137.509 -387.842 76.5138 646.132 -506.456 935.909 ENERGY: 77 3503.9515 8229.8231 6703.6718 37.5759 -70442.4071 423.7740 0.0000 0.0000 0.0000 -51543.6108 0.0000 -51543.6108 -51543.6108 0.0000 1973.1590 240.1889 329585.6008 1973.1590 240.1889 LINE MINIMIZER BRACKET: DX 0.000325043 0.000650085 DU -739.988 1154.35 DUDX -3.62158e+06 -975938 4.93979e+06 PRESSURE: 78 590.542 -99.8397 -266.063 -99.8397 489.073 396.653 -266.063 396.653 1527.2 GPRESSURE: 78 225.986 -150.775 -202.517 -43.5547 -91.6096 259.403 -181.069 240.279 980.226 ENERGY: 78 2798.7079 8071.6898 6710.7440 36.4321 -70658.8841 283.2091 0.0000 0.0000 0.0000 -52758.1012 0.0000 -52758.1012 -52758.1012 0.0000 868.9383 371.5340 329585.6008 868.9383 371.5340 LINE MINIMIZER BRACKET: DX 0.000115285 0.0005348 DU -60.1382 1214.49 DUDX -975938 -65019.8 4.93979e+06 PRESSURE: 79 686.434 -103.007 -256.724 -103.007 578.904 378.286 -256.724 378.286 1649.2 GPRESSURE: 79 174.023 -165.066 -184.551 -50.612 -149.358 244.943 -147.507 209.806 926.569 ENERGY: 79 2814.9829 8062.4091 6709.8031 35.8694 -70637.3312 264.1552 0.0000 0.0000 0.0000 -52750.1115 0.0000 -52750.1115 -52750.1115 0.0000 971.5144 317.0780 329585.6008 971.5144 317.0780 LDB: ============= START OF LOAD BALANCING ============== 37.0031 LDB: Largest compute 25 load 0.132133 is 4.9% of average load 2.686784 LDB: Average compute 0.013995 is 0.5% of average load 2.686784 LDB: TIME 37.0306 LOAD: AVG 2.68678 MAX 2.81382 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2573.96 MB LDB: TIME 37.0335 LOAD: AVG 2.68678 MAX 2.81382 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2573.96 MB LDB: TIME 37.0365 LOAD: AVG 2.68678 MAX 2.70364 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2573.96 MB LDB: ============== END OF LOAD BALANCING =============== 37.037 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37.0374 LINE MINIMIZER BRACKET: DX 0.000115285 5.348e-05 DU -60.1382 7.98973 DUDX -975938 -65019.8 365463 PRESSURE: 80 605.144 -100.277 -264.742 -100.277 502.717 393.859 -264.742 393.859 1545.64 GPRESSURE: 80 217.783 -152.742 -199.98 -44.5857 -100.672 257.237 -176.269 235.891 971.747 Info: Benchmark time: 4 CPUs 0.156322 s/step 1.80928 days/ns 2573.89 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 2800.4174 8069.9079 6710.5983 36.3361 -70655.6165 279.9903 0.0000 0.0000 0.0000 -52758.3666 0.0000 -52758.3666 -52758.3666 0.0000 884.5010 362.9523 329585.6008 884.5010 362.9523 LINE MINIMIZER BRACKET: DX 8.10868e-06 4.53714e-05 DU -0.265366 8.2551 DUDX -65019.8 -182.352 365463 LINE MINIMIZER REDUCING GRADIENT FROM 4.09256e+06 TO 4092.56 PRESSURE: 81 358.371 -136.201 -323.967 -136.201 345.277 377.783 -323.967 377.783 1338.7 GPRESSURE: 81 -124.152 -152.612 -256.403 -94.4334 -409.998 265.843 -290.275 287.781 631.887 ENERGY: 81 2511.7296 7826.6269 6701.3888 32.8743 -70810.5946 105.9608 0.0000 0.0000 0.0000 -53632.0142 0.0000 -53632.0142 -53632.0142 0.0000 680.7811 32.5789 329585.6008 680.7811 32.5789 PRESSURE: 82 106.38 -185.708 -360.964 -185.708 179.964 358.234 -360.964 358.234 1134.14 GPRESSURE: 82 -401.317 -188.175 -279.978 -166.533 -641.919 256.076 -348.472 303.667 351.538 ENERGY: 82 2382.1812 7657.1030 6693.4143 31.5176 -70965.3995 1.8565 0.0000 0.0000 0.0000 -54199.3268 0.0000 -54199.3268 -54199.3268 0.0000 473.4948 -230.5658 329585.6008 473.4948 -230.5658 PRESSURE: 83 -392.144 -282.895 -407.747 -282.895 -224.833 318.871 -407.747 318.871 659.276 GPRESSURE: 83 -767.522 -234.993 -314.536 -297.033 -965.719 200.818 -429.595 318.689 -140.125 ENERGY: 83 2596.1884 7550.6037 6682.9355 40.1055 -71274.1420 -37.3834 0.0000 0.0000 0.0000 -54441.6923 0.0000 -54441.6923 -54441.6923 0.0000 14.0999 -624.4555 329585.6008 14.0999 -624.4555 PRESSURE: 84 6008.59 2729.22 566.458 2729.22 1043.6 724.405 566.458 724.405 -299.479 GPRESSURE: 84 11671.3 8076.45 -2436.45 5286.56 3849.84 -1135.54 1184.08 1473.14 -967.175 ENERGY: 84 4809.9034 8182.7438 6688.4863 117.7662 -71888.1580 4493.5611 0.0000 0.0000 0.0000 -47595.6972 0.0000 -47595.6972 -47595.6972 0.0000 2250.9031 4851.3158 329585.6008 2250.9031 4851.3158 LINE MINIMIZER BRACKET: DX 0.000588691 0.00117738 DU -242.365 6846 DUDX -1.42836e+06 656658 2.12323e+07 PRESSURE: 85 -248.404 -258.427 -396.519 -258.427 -92.3433 330.473 -396.519 330.473 815.881 GPRESSURE: 85 -694.229 -236.781 -300.718 -267.839 -890.528 224.069 -406.899 313.443 3.54949 ENERGY: 85 2464.0534 7549.5637 6685.2522 35.4270 -71179.3519 -53.1406 0.0000 0.0000 0.0000 -54498.1961 0.0000 -54498.1961 -54498.1961 0.0000 158.3778 -527.0690 329585.6008 158.3778 -527.0690 LINE MINIMIZER BRACKET: DX 0.000407774 0.000180917 DU -298.869 56.5038 DUDX -1.42836e+06 -22157.6 656658 PRESSURE: 86 -263.572 -261.301 -397.787 -261.301 -105.484 329.298 -397.787 329.298 800.638 GPRESSURE: 86 -703.762 -237.729 -301.837 -271.555 -899.367 222.087 -409.271 313.915 -11.1084 ENERGY: 86 2474.6443 7548.3022 6684.9825 35.8045 -71188.8491 -52.9043 0.0000 0.0000 0.0000 -54498.0198 0.0000 -54498.0198 -54498.0198 0.0000 143.8606 -538.0791 329585.6008 143.8606 -538.0791 LINE MINIMIZER BRACKET: DX 0.000407774 1.80917e-05 DU -298.869 0.176357 DUDX -1.42836e+06 -22157.6 43306.9 PRESSURE: 87 -253.684 -259.423 -396.959 -259.423 -96.8984 330.066 -396.959 330.066 810.597 GPRESSURE: 87 -697.583 -237.121 -301.096 -269.134 -893.622 223.39 -407.72 313.608 -1.54945 ENERGY: 87 2467.6646 7549.0915 6685.1576 35.5559 -71182.6497 -53.0888 0.0000 0.0000 0.0000 -54498.2690 0.0000 -54498.2690 -54498.2690 0.0000 153.3382 -530.9184 329585.6008 153.3382 -530.9184 LINE MINIMIZER BRACKET: DX 6.2821e-06 1.18096e-05 DU -0.0728566 0.249214 DUDX -22157.6 525.941 43306.9 LINE MINIMIZER REDUCING GRADIENT FROM 3.83709e+06 TO 3837.09 PRESSURE: 88 -1292.55 -200.404 -350.137 -200.404 -1078.51 285.548 -350.137 285.548 -125.748 GPRESSURE: 88 -1028.17 -154.518 -349.615 -197.54 -1156.8 178.839 -382.516 274.143 -243.188 ENERGY: 88 2447.8041 7263.1378 6666.4808 41.1286 -71716.4619 -164.5802 0.0000 0.0000 0.0000 -55462.4908 0.0000 -55462.4908 -55462.4908 0.0000 -832.2663 -809.3888 329585.6008 -832.2663 -809.3888 PRESSURE: 89 -2368.03 -131.35 -291.268 -131.35 -2123.52 255.485 -291.268 255.485 -1149.16 GPRESSURE: 89 -1231.75 -39.6386 -398.552 -83.2548 -1313.07 141.415 -346.368 258.478 -451.273 ENERGY: 89 2774.3406 7154.7727 6655.7757 52.1797 -72250.4515 -143.9809 0.0000 0.0000 0.0000 -55757.3637 0.0000 -55757.3637 -55757.3637 0.0000 -1880.2387 -998.6970 329585.6008 -1880.2387 -998.6970 PRESSURE: 90 -4506.42 -28.4777 -152.478 -28.4777 -3918.53 341.106 -152.478 341.106 -3319.47 GPRESSURE: 90 -1067.42 317.885 -617.011 323.718 -712.468 212.914 -274.473 400.805 -600.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 4519.7884 7470.0900 6657.8048 82.4214 -73318.7069 590.4063 0.0000 0.0000 0.0000 -53998.1960 0.0000 -53998.1960 -53998.1960 0.0000 -3914.8070 -793.6044 329585.6008 -3914.8070 -793.6044 LINE MINIMIZER BRACKET: DX 0.00045368 0.000907361 DU -294.873 1759.17 DUDX -1.40231e+06 125432 4.07277e+06 PRESSURE: 91 -2259.36 -138.659 -297.683 -138.659 -2018.03 257.519 -297.683 257.519 -1043.3 GPRESSURE: 91 -1217.95 -53.053 -393.084 -97.2218 -1304.75 144.63 -350.31 258.571 -432.338 ENERGY: 91 2725.7135 7157.6404 6656.4847 50.8938 -72197.0517 -153.1035 0.0000 0.0000 0.0000 -55759.4228 0.0000 -55759.4228 -55759.4228 0.0000 -1773.5638 -985.0132 329585.6008 -1773.5638 -985.0132 LINE MINIMIZER BRACKET: DX 0.000408312 4.5368e-05 DU -296.932 2.05903 DUDX -1.40231e+06 -34150.4 125432 PRESSURE: 92 -2282.67 -137.103 -296.308 -137.103 -2040.67 257.079 -296.308 257.079 -1065.95 GPRESSURE: 92 -1221.04 -50.2234 -394.232 -94.2836 -1306.68 143.946 -349.462 258.539 -436.435 ENERGY: 92 2735.8503 7156.8756 6656.3257 51.1671 -72208.5051 -151.2932 0.0000 0.0000 0.0000 -55759.5796 0.0000 -55759.5796 -55759.5796 0.0000 -1796.4307 -988.0544 329585.6008 -1796.4307 -988.0544 LINE MINIMIZER BRACKET: DX 9.7399e-06 3.56281e-05 DU -0.156831 2.21586 DUDX -34150.4 -49.9232 125432 LINE MINIMIZER REDUCING GRADIENT FROM 4.54711e+06 TO 4547.11 PRESSURE: 93 -3130.24 -172.223 -323.76 -172.223 -2669.07 300.27 -323.76 300.27 -1759.61 GPRESSURE: 93 -1751.12 -195.216 -401.96 -169.79 -1565.35 263.629 -388.72 305.876 -649.872 ENERGY: 93 2778.3589 6851.7772 6641.1134 54.0526 -72646.7453 -321.6604 0.0000 0.0000 0.0000 -56643.1036 0.0000 -56643.1036 -56643.1036 0.0000 -2519.6397 -1322.1138 329585.6008 -2519.6397 -1322.1138 PRESSURE: 94 -3799.41 58.9338 -335.037 58.9338 -2798.21 429.471 -335.037 429.471 -2496.49 GPRESSURE: 94 -1726.48 62.3443 -504.96 334.542 -1088.2 330.392 -386.444 447.354 -791.904 ENERGY: 94 3084.3545 6745.4478 6636.6502 59.5026 -73085.1751 -16.2420 0.0000 0.0000 0.0000 -56575.4621 0.0000 -56575.4621 -56575.4621 0.0000 -3031.3694 -1202.1958 329585.6008 -3031.3694 -1202.1958 LINE MINIMIZER BRACKET: DX 0.000373488 0.000373488 DU -883.524 67.6415 DUDX -4.54711e+06 -1.14166e+06 1.86436e+06 PRESSURE: 95 -3428.46 -110.068 -326.368 -110.068 -2834.87 340.238 -326.368 340.238 -2076.06 GPRESSURE: 95 -1790.76 -126.575 -432.839 -46.9361 -1491.19 301.406 -388.293 352.821 -724.924 ENERGY: 95 2878.8143 6781.4897 6637.9045 56.0936 -72835.9493 -263.9999 0.0000 0.0000 0.0000 -56745.6471 0.0000 -56745.6471 -56745.6471 0.0000 -2779.7944 -1335.6225 329585.6008 -2779.7944 -1335.6225 LINE MINIMIZER BRACKET: DX 0.000161176 0.000212312 DU -102.543 170.185 DUDX -1.14166e+06 -95609.3 1.86436e+06 PRESSURE: 96 -3467.06 -98.5693 -326.884 -98.5693 -2848.23 346.848 -326.884 346.848 -2118.18 GPRESSURE: 96 -1791.08 -113.614 -438.128 -22.9126 -1470.49 305.801 -388.212 360.214 -733.54 ENERGY: 96 2895.6748 6774.9799 6637.6381 56.3971 -72860.8654 -249.8432 0.0000 0.0000 0.0000 -56746.0186 0.0000 -56746.0186 -56746.0186 0.0000 -2811.1575 -1331.7017 329585.6008 -2811.1575 -1331.7017 LINE MINIMIZER BRACKET: DX 2.12312e-05 0.000191081 DU -0.371542 170.557 DUDX -95609.3 61399.3 1.86436e+06 PRESSURE: 97 -3452.07 -103.147 -326.67 -103.147 -2843.35 344.247 -326.67 344.247 -2101.78 GPRESSURE: 97 -1791.11 -118.775 -436.022 -32.5245 -1478.93 304.132 -388.239 357.312 -730.226 ENERGY: 97 2889.0150 6777.4367 6637.7377 56.2780 -72851.1730 -255.5677 0.0000 0.0000 0.0000 -56746.2732 0.0000 -56746.2732 -56746.2732 0.0000 -2799.0668 -1333.4201 329585.6008 -2799.0668 -1333.4201 LINE MINIMIZER BRACKET: DX 1.29701e-05 8.26106e-06 DU -0.626155 0.254613 DUDX -95609.3 -415.301 61399.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.43823e+06 TO 4438.23 PRESSURE: 98 -3418.27 -190.406 -324.655 -190.406 -2889.13 327.508 -324.655 327.508 -2114.37 GPRESSURE: 98 -1947.52 -197.259 -395.672 -208.944 -1668.1 353.713 -396.855 351.898 -858.375 ENERGY: 98 2779.1876 6585.6050 6629.4065 54.6027 -72937.1364 -416.7846 0.0000 0.0000 0.0000 -57305.1193 0.0000 -57305.1193 -57305.1193 0.0000 -2807.2575 -1491.3318 329585.6008 -2807.2575 -1491.3318 PRESSURE: 99 -3383.38 -234.276 -320.124 -234.276 -2837.66 312.127 -320.124 312.127 -2155.69 GPRESSURE: 99 -2025.84 -230.67 -367.957 -280.662 -1701.13 373.757 -391.009 347.362 -978.501 ENERGY: 99 2744.1138 6454.2487 6624.1389 56.5494 -73023.0648 -486.7798 0.0000 0.0000 0.0000 -57630.7937 0.0000 -57630.7937 -57630.7937 0.0000 -2792.2445 -1568.4904 329585.6008 -2792.2445 -1568.4904 PRESSURE: 100 -3341.17 -413.018 -296.133 -413.018 -2465.91 193.922 -296.133 193.922 -2309.81 GPRESSURE: 100 -1997.31 -447.491 -302.93 -640.017 -1215.47 331.17 -306.503 218.697 -1178.12 Info: Benchmark time: 4 CPUs 0.156159 s/step 1.8074 days/ns 2573.97 MB memory TIMING: 100 CPU: 15.9264, 0.157946/step Wall: 15.9264, 0.157946/step, 0.171108 hours remaining, 2573.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 2913.4987 6371.8841 6622.9584 73.9131 -73194.8630 -366.7971 0.0000 0.0000 0.0000 -57579.4058 0.0000 -57579.4058 -57579.4058 0.0000 -2705.6325 -1463.6322 329585.6008 -2705.6325 -1463.6322 LINE MINIMIZER BRACKET: DX 0.000175598 0.000351196 DU -325.674 51.3879 DUDX -2.46618e+06 -1.25519e+06 1.96526e+06 PRESSURE: 101 -3364.29 -280.758 -315.082 -280.758 -2745.95 283.814 -315.082 283.814 -2215.58 GPRESSURE: 101 -2056.15 -275.69 -344.126 -360.191 -1626.52 374.274 -374.194 324.815 -1076.67 ENERGY: 101 2778.9303 6387.7600 6622.1528 61.9062 -73100.0029 -490.8033 0.0000 0.0000 0.0000 -57740.0569 0.0000 -57740.0569 -57740.0569 0.0000 -2775.2742 -1586.4441 329585.6008 -2775.2742 -1586.4441 LINE MINIMIZER BRACKET: DX 0.000157265 0.000193931 DU -109.263 160.651 DUDX -1.25519e+06 -101468 1.96526e+06 PRESSURE: 102 -3362.53 -288.638 -314.13 -288.638 -2729.74 278.447 -314.13 278.447 -2224.25 GPRESSURE: 102 -2056.57 -284.582 -340.863 -375.025 -1606.97 372.767 -370.663 319.51 -1087.99 ENERGY: 102 2787.7327 6382.8960 6622.0789 62.8277 -73109.4894 -486.5225 0.0000 0.0000 0.0000 -57740.4766 0.0000 -57740.4766 -57740.4766 0.0000 -2772.1705 -1583.8432 329585.6008 -2772.1705 -1583.8432 LINE MINIMIZER BRACKET: DX 1.93931e-05 0.000174538 DU -0.419666 161.071 DUDX -101468 59170.5 1.96526e+06 PRESSURE: 103 -3363.18 -285.688 -314.491 -285.688 -2735.87 280.471 -314.491 280.471 -2221.05 GPRESSURE: 103 -2056.54 -281.218 -342.07 -369.414 -1614.5 373.365 -372.008 321.536 -1083.87 ENERGY: 103 2784.3928 6384.5920 6622.1017 62.4834 -73106.0259 -488.2386 0.0000 0.0000 0.0000 -57740.6945 0.0000 -57740.6945 -57740.6945 0.0000 -2773.3663 -1584.9687 329585.6008 -2773.3663 -1584.9687 LINE MINIMIZER BRACKET: DX 1.22932e-05 7.09994e-06 DU -0.637537 0.217871 DUDX -101468 -346.759 59170.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.87924e+06 TO 2879.24 PRESSURE: 104 -2956.93 -323.443 -273.27 -323.443 -2334.27 216.968 -273.27 216.968 -1960.58 GPRESSURE: 104 -2024.26 -320.417 -277.673 -432.402 -1548.42 308.768 -310.948 263.387 -1193.64 ENERGY: 104 2591.6104 6200.1105 6615.9025 61.4492 -73081.5810 -536.9962 0.0000 0.0000 0.0000 -58149.5046 0.0000 -58149.5046 -58149.5046 0.0000 -2417.2592 -1588.7770 329585.6008 -2417.2592 -1588.7770 PRESSURE: 105 -2560.26 -384.741 -230.676 -384.741 -1866.12 159.892 -230.676 159.892 -1705 GPRESSURE: 105 -1956.66 -394.059 -212.953 -551.963 -1349.44 261.985 -238.467 209.975 -1277.89 ENERGY: 105 2452.1656 6056.1676 6611.3427 63.4781 -73057.0488 -520.5514 0.0000 0.0000 0.0000 -58394.4461 0.0000 -58394.4461 -58394.4461 0.0000 -2043.7967 -1527.9968 329585.6008 -2043.7967 -1527.9968 PRESSURE: 106 -1761.81 -659.499 -126.368 -659.499 -462.127 54.3251 -126.368 54.3251 -1204.14 GPRESSURE: 106 -1612.32 -778.519 -69.4663 -1163.47 -81.8814 218.952 2.41243 125.306 -1369.15 ENERGY: 106 2336.5906 5885.3000 6607.3683 76.1270 -73007.6229 -171.1678 0.0000 0.0000 0.0000 -58273.4047 0.0000 -58273.4047 -58273.4047 0.0000 -1142.6921 -1021.1164 329585.6008 -1142.6921 -1021.1164 LINE MINIMIZER BRACKET: DX 0.000195104 0.000390208 DU -244.941 121.041 DUDX -1.68635e+06 -805386 1.67186e+06 PRESSURE: 107 -2276.63 -452.344 -197.09 -452.344 -1459.43 119.95 -197.09 119.95 -1524.05 GPRESSURE: 107 -1875.13 -483.039 -164.135 -694.586 -1074.68 236.813 -171.806 173.015 -1324.21 ENERGY: 107 2384.9978 5977.1826 6609.2134 66.8102 -73039.2637 -456.2979 0.0000 0.0000 0.0000 -58457.3576 0.0000 -58457.3576 -58457.3576 0.0000 -1753.3682 -1424.6719 329585.6008 -1753.3682 -1424.6719 LINE MINIMIZER BRACKET: DX 0.000140854 0.000249354 DU -62.9115 183.953 DUDX -805386 -68570.2 1.67186e+06 PRESSURE: 108 -2226.22 -467.176 -190.726 -467.176 -1378.62 112.989 -190.726 112.989 -1492.25 GPRESSURE: 108 -1856.74 -503.272 -155.176 -726.783 -1009.74 233.226 -158.056 166.829 -1331.06 ENERGY: 108 2376.0705 5965.3172 6608.9510 67.5543 -73036.0903 -439.0628 0.0000 0.0000 0.0000 -58457.2601 0.0000 -58457.2601 -58457.2601 0.0000 -1699.0295 -1399.1794 329585.6008 -1699.0295 -1399.1794 LINE MINIMIZER BRACKET: DX 0.000140854 2.49354e-05 DU -62.9115 0.0974571 DUDX -805386 -68570.2 75453.3 PRESSURE: 109 -2252.78 -459.242 -194.101 -459.242 -1421.62 116.667 -194.101 116.667 -1509.01 GPRESSURE: 109 -1866.57 -492.421 -159.915 -709.519 -1044.7 235.094 -165.393 170.084 -1327.52 ENERGY: 109 2380.6630 5971.4922 6609.0850 67.1566 -73037.7697 -448.3930 0.0000 0.0000 0.0000 -58457.7658 0.0000 -58457.7658 -58457.7658 0.0000 -1727.8035 -1412.9318 329585.6008 -1727.8035 -1412.9318 LINE MINIMIZER BRACKET: DX 1.17954e-05 1.314e-05 DU -0.408278 0.505735 DUDX -68570.2 -1038.41 75453.3 LINE MINIMIZER REDUCING GRADIENT FROM 8.02716e+06 TO 8027.16 PRESSURE: 110 -1892.14 -279.244 -192.329 -279.244 -1538.72 218.424 -192.329 218.424 -1221.85 GPRESSURE: 110 -2074.93 -159.696 -130.429 -210.352 -1819.81 309.478 -223.623 341.905 -1446.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2267.2171 5817.3492 6601.4046 67.1859 -73032.1983 -732.0848 0.0000 0.0000 0.0000 -59011.1263 0.0000 -59011.1263 -59011.1263 0.0000 -1550.9034 -1780.3145 329585.6008 -1550.9034 -1780.3145 PRESSURE: 111 -1499.03 -276.183 -150.495 -276.183 -1230.94 223.407 -150.495 223.407 -937.987 GPRESSURE: 111 -2060.5 -117.387 -64.9831 -177.745 -1840.39 313.677 -181.03 358.702 -1524.99 ENERGY: 111 2291.1508 5755.5112 6597.2751 69.6680 -73026.8595 -734.5052 0.0000 0.0000 0.0000 -59047.7595 0.0000 -59047.7595 -59047.7595 0.0000 -1222.6523 -1808.6278 329585.6008 -1222.6523 -1808.6278 PRESSURE: 112 -829.228 -243.357 -75.8913 -243.357 -603.239 279.251 -75.8913 279.251 -455.867 GPRESSURE: 112 -1899.93 15.4259 43.2975 -69.1938 -1613.65 402.591 -135.431 463.204 -1615.54 ENERGY: 112 2673.8474 5941.5228 6602.1228 76.3778 -73016.1045 -509.7777 0.0000 0.0000 0.0000 -58232.0113 0.0000 -58232.0113 -58232.0113 0.0000 -629.4447 -1709.7072 329585.6008 -629.4447 -1709.7072 LINE MINIMIZER BRACKET: DX 0.00017199 0.00034398 DU -36.6332 815.748 DUDX -1.1584e+06 658124 4.27532e+06 PRESSURE: 113 -1642.6 -277.62 -165.912 -277.62 -1348.74 220.771 -165.912 220.771 -1041.59 GPRESSURE: 113 -2071.19 -132.38 -89.3294 -188.245 -1844.76 309.571 -196.077 351.526 -1497.02 ENERGY: 113 2267.4709 5767.6046 6598.1578 68.5612 -73028.8733 -742.8232 0.0000 0.0000 0.0000 -59069.9021 0.0000 -59069.9021 -59069.9021 0.0000 -1344.3066 -1804.3231 329585.6008 -1344.3066 -1804.3231 LINE MINIMIZER BRACKET: DX 0.000107022 6.49686e-05 DU -58.7758 22.1426 DUDX -1.1584e+06 19085.6 658124 PRESSURE: 114 -1666.87 -277.698 -168.508 -277.698 -1368.17 220.492 -168.508 220.492 -1059.06 GPRESSURE: 114 -2072.41 -134.783 -93.4191 -189.922 -1844.39 309.258 -198.673 350.551 -1492.19 ENERGY: 114 2265.2025 5770.9239 6598.3887 68.3946 -73029.1982 -743.2257 0.0000 0.0000 0.0000 -59069.5141 0.0000 -59069.5141 -59069.5141 0.0000 -1364.7003 -1802.9969 329585.6008 -1364.7003 -1802.9969 LINE MINIMIZER BRACKET: DX 1.07022e-05 6.49686e-05 DU -0.387938 22.1426 DUDX -89627.7 19085.6 658124 PRESSURE: 115 -1646.77 -277.646 -166.362 -277.646 -1352.09 220.725 -166.362 220.725 -1044.57 GPRESSURE: 115 -2071.41 -132.803 -90.038 -188.543 -1844.72 309.516 -196.526 351.36 -1496.17 ENERGY: 115 2267.0457 5768.1504 6598.1959 68.5321 -73028.9229 -742.9128 0.0000 0.0000 0.0000 -59069.9116 0.0000 -59069.9116 -59069.9116 0.0000 -1347.8094 -1804.1002 329585.6008 -1347.8094 -1804.1002 LINE MINIMIZER BRACKET: DX 8.85649e-06 1.84567e-06 DU -0.3975 0.00956174 DUDX -89627.7 420.891 19085.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.53783e+06 TO 2537.83 PRESSURE: 116 -1837.39 -297.272 -156.022 -297.272 -1727.04 190.592 -156.022 190.592 -1213.38 GPRESSURE: 116 -2179.68 -172.675 -103.608 -253.585 -2217.49 236.424 -219.201 260.866 -1564.42 ENERGY: 116 2182.5514 5670.9605 6588.8477 56.3810 -73176.0959 -891.4916 0.0000 0.0000 0.0000 -59568.8469 0.0000 -59568.8469 -59568.8469 0.0000 -1592.6044 -1987.1961 329585.6008 -1592.6044 -1987.1961 PRESSURE: 117 -2046.1 -301.655 -145.984 -301.655 -2013.24 203.981 -145.984 203.981 -1374.74 GPRESSURE: 117 -2274.83 -186.591 -119.675 -268.285 -2382.59 221.366 -226.06 249.856 -1601.24 ENERGY: 117 2172.9209 5615.2903 6581.5985 47.0837 -73323.1722 -965.7210 0.0000 0.0000 0.0000 -59871.9999 0.0000 -59871.9999 -59871.9999 0.0000 -1811.3585 -2086.2203 329585.6008 -1811.3585 -2086.2203 PRESSURE: 118 -2529.28 -296.825 -139.325 -296.825 -2586.71 256.079 -139.325 256.079 -1743.46 GPRESSURE: 118 -2445.2 -190.209 -169.865 -272.161 -2577.85 224.523 -254.099 258.887 -1649.93 ENERGY: 118 2384.9107 5624.9805 6573.8108 36.4913 -73617.5703 -1025.6991 0.0000 0.0000 0.0000 -60023.0761 0.0000 -60023.0761 -60023.0761 0.0000 -2286.4846 -2224.3277 329585.6008 -2286.4846 -2224.3277 PRESSURE: 119 -3567.08 -619.707 -147.694 -619.707 -3201.67 354.173 -147.694 354.173 -2639.27 GPRESSURE: 119 -2399.84 -843.218 -168.752 -862.571 -1244.86 -29.4976 -306.876 164.598 -1543.93 ENERGY: 119 3785.0600 6073.9333 6586.4389 45.5442 -74206.2599 -492.1924 0.0000 0.0000 0.0000 -58207.4758 0.0000 -58207.4758 -58207.4758 0.0000 -3136.0072 -1729.5421 329585.6008 -3136.0072 -1729.5421 LINE MINIMIZER BRACKET: DX 0.000530719 0.00106144 DU -151.076 1815.6 DUDX -843879 271092 4.45469e+06 PRESSURE: 120 -2403.35 -298.598 -139.076 -298.598 -2442.88 241.179 -139.076 241.179 -1646.94 GPRESSURE: 120 -2406.09 -190.852 -155.494 -272.18 -2540.84 221.373 -244.814 254.713 -1640.64 Info: Benchmark time: 4 CPUs 0.149668 s/step 1.73227 days/ns 2574.09 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 2304.2268 5608.1432 6574.7996 38.1177 -73545.8084 -1020.0543 0.0000 0.0000 0.0000 -60040.5754 0.0000 -60040.5754 -60040.5754 0.0000 -2164.3942 -2195.8562 329585.6008 -2164.3942 -2195.8562 LINE MINIMIZER BRACKET: DX 0.000401279 0.00012944 DU -168.576 17.4993 DUDX -843879 -261.192 271092 LINE MINIMIZER REDUCING GRADIENT FROM 1.44457e+06 TO 1444.57 PRESSURE: 121 -2845.31 -287.096 -190.342 -287.096 -2959.03 248.432 -190.342 248.432 -2187.51 GPRESSURE: 121 -2560.61 -215.24 -231.418 -276.554 -2717.22 208.71 -292.388 238.14 -1871.9 ENERGY: 121 2268.1135 5473.0054 6560.3278 38.1219 -73813.8041 -1111.6882 0.0000 0.0000 0.0000 -60585.9238 0.0000 -60585.9238 -60585.9238 0.0000 -2663.9503 -2383.2430 329585.6008 -2663.9503 -2383.2430 PRESSURE: 122 -3348.03 -263.804 -259.117 -263.804 -3501.91 273.741 -259.117 273.741 -2788.09 GPRESSURE: 122 -2706.42 -224.88 -319.727 -268.367 -2858.73 213.109 -358.639 236.98 -2107.17 ENERGY: 122 2454.5060 5430.0865 6549.2286 44.2627 -74081.9958 -1160.5871 0.0000 0.0000 0.0000 -60764.4991 0.0000 -60764.4991 -60764.4991 0.0000 -3212.6766 -2557.4395 329585.6008 -3212.6766 -2557.4395 PRESSURE: 123 -4535.28 -202.891 -450.654 -202.891 -4638.41 357.832 -450.654 357.832 -4131.92 GPRESSURE: 123 -2981.67 -236.552 -529.888 -254.652 -2976.82 239.719 -545.284 258.073 -2541.54 ENERGY: 123 3495.0900 5632.9944 6538.5100 83.3666 -74618.5707 -1104.1144 0.0000 0.0000 0.0000 -59972.7241 0.0000 -59972.7241 -59972.7241 0.0000 -4435.2007 -2833.3430 329585.6008 -4435.2007 -2833.3430 LINE MINIMIZER BRACKET: DX 0.000515791 0.00103158 DU -178.575 791.775 DUDX -703952 14809.2 1.5534e+06 PRESSURE: 124 -3294.99 -266.513 -251.423 -266.513 -3446.38 270.513 -251.423 270.513 -2725.44 GPRESSURE: 124 -2692.08 -224.341 -310.342 -269.483 -2846.16 212.058 -351.21 236.507 -2083.58 ENERGY: 124 2425.8666 5430.0852 6550.1774 43.3102 -74055.1565 -1157.6480 0.0000 0.0000 0.0000 -60763.3650 0.0000 -60763.3650 -60763.3650 0.0000 -3155.6012 -2540.6074 329585.6008 -3155.6012 -2540.6074 LINE MINIMIZER BRACKET: DX 5.15791e-05 0.00103158 DU -1.13408 791.775 DUDX -58000.1 14809.2 1.5534e+06 PRESSURE: 125 -3337.3 -264.357 -257.571 -264.357 -3490.71 273.089 -257.571 273.089 -2775.42 GPRESSURE: 125 -2703.53 -224.779 -317.845 -268.598 -2856.23 212.896 -357.147 236.883 -2102.4 ENERGY: 125 2448.5644 5430.0086 6549.4165 44.0644 -74076.5878 -1160.0319 0.0000 0.0000 0.0000 -60764.5657 0.0000 -60764.5657 -60764.5657 0.0000 -3201.1453 -2554.0566 329585.6008 -3201.1453 -2554.0566 LINE MINIMIZER BRACKET: DX 4.11998e-05 1.03793e-05 DU -1.20073 0.0666494 DUDX -58000.1 137.689 14809.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.69843e+06 TO 1698.43 PRESSURE: 126 -3418.69 -296.031 -203.243 -296.031 -3591.91 191.867 -203.243 191.867 -2772.29 GPRESSURE: 126 -2809.3 -268.091 -251.381 -301.03 -2985.97 143.9 -280.793 161.944 -2106.93 ENERGY: 126 2336.9164 5266.1085 6535.2523 36.9681 -74237.2384 -1221.9610 0.0000 0.0000 0.0000 -61283.9541 0.0000 -61283.9541 -61283.9541 0.0000 -3260.9621 -2634.0675 329585.6008 -3260.9621 -2634.0675 PRESSURE: 127 -3553.37 -321.244 -163.603 -321.244 -3718.42 117.192 -163.603 117.192 -2806.3 GPRESSURE: 127 -2913.69 -304.81 -197.375 -324.989 -3084.14 75.201 -225.081 88.4955 -2081.54 ENERGY: 127 2370.0275 5175.0792 6526.2014 33.5600 -74397.8770 -1240.6515 0.0000 0.0000 0.0000 -61533.6604 0.0000 -61533.6604 -61533.6604 0.0000 -3359.3641 -2693.1204 329585.6008 -3359.3641 -2693.1204 PRESSURE: 128 -3956.69 -372.247 -80.6607 -372.247 -3932.17 -124.199 -80.6607 -124.199 -2615.78 GPRESSURE: 128 -3112.86 -398.848 42.2469 -291.133 -3017.91 -557.388 -244.251 -258.514 -969.549 ENERGY: 128 2816.7182 5202.8015 6525.9298 39.2954 -74718.6166 -953.3981 0.0000 0.0000 0.0000 -61087.2698 0.0000 -61087.2698 -61087.2698 0.0000 -3501.5496 -2366.7749 329585.6008 -3501.5496 -2366.7749 LINE MINIMIZER BRACKET: DX 0.000395016 0.000790032 DU -249.706 446.391 DUDX -974045 -286056 1.84458e+06 PRESSURE: 129 -3610.12 -328.372 -152.804 -328.372 -3765.02 92.5173 -152.804 92.5173 -2819.41 GPRESSURE: 129 -2948.21 -316.193 -180.467 -330.553 -3107.73 47.7474 -211.346 61.7376 -2053.14 ENERGY: 129 2411.7474 5160.5315 6524.5531 33.2959 -74451.8287 -1234.0257 0.0000 0.0000 0.0000 -61555.7265 0.0000 -61555.7265 -61555.7265 0.0000 -3398.1840 -2703.0280 329585.6008 -3398.1840 -2703.0280 LINE MINIMIZER BRACKET: DX 0.000132768 0.000657264 DU -22.0662 468.457 DUDX -286056 -44988.7 1.84458e+06 PRESSURE: 130 -3640.18 -331.67 -147.843 -331.67 -3788.41 80.0665 -147.843 80.0665 -2824.46 GPRESSURE: 130 -2965.07 -321.735 -171.964 -332.645 -3117.03 31.9048 -205.761 47.434 -2031.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2437.8053 5156.2529 6524.0121 33.3379 -74478.4799 -1227.5116 0.0000 0.0000 0.0000 -61554.5832 0.0000 -61554.5832 -61554.5832 0.0000 -3417.6836 -2704.6075 329585.6008 -3417.6836 -2704.6075 LINE MINIMIZER BRACKET: DX 0.000132768 6.57264e-05 DU -22.0662 1.14337 DUDX -286056 -44988.7 78545 PRESSURE: 131 -3620.79 -329.594 -150.991 -329.594 -3773.46 88.0675 -150.991 88.0675 -2821.37 GPRESSURE: 131 -2954.3 -318.213 -177.427 -331.381 -3111.31 42.2698 -209.232 56.6959 -2046.06 ENERGY: 131 2420.7375 5158.7670 6524.3371 33.2977 -74461.4345 -1231.9495 0.0000 0.0000 0.0000 -61556.2447 0.0000 -61556.2447 -61556.2447 0.0000 -3405.2058 -2703.8876 329585.6008 -3405.2058 -2703.8876 LINE MINIMIZER BRACKET: DX 2.36993e-05 4.20271e-05 DU -0.518125 1.66149 DUDX -44988.7 -846.636 78545 LINE MINIMIZER REDUCING GRADIENT FROM 1.43269e+06 TO 1432.69 PRESSURE: 132 -3384.62 -333.863 -131.598 -333.863 -3507.3 65.2009 -131.598 65.2009 -2509.19 GPRESSURE: 132 -3061.73 -332.232 -132.888 -329.123 -3194.27 4.57627 -189.254 41.0752 -2009.93 ENERGY: 132 2261.4573 4998.1187 6516.8281 32.3000 -74506.0313 -1243.5179 0.0000 0.0000 0.0000 -61940.8450 0.0000 -61940.8450 -61940.8450 0.0000 -3133.7009 -2755.3090 329585.6008 -3133.7009 -2755.3090 PRESSURE: 133 -3181.86 -337.634 -110.431 -337.634 -3265.17 47.4738 -110.431 47.4738 -2193.87 GPRESSURE: 133 -3147.79 -354.574 -62.0093 -318.595 -3238.24 -66.5902 -174.781 19.3477 -1861.63 ENERGY: 133 2202.7454 4914.9596 6511.5141 33.5255 -74550.5354 -1195.9110 0.0000 0.0000 0.0000 -62083.7018 0.0000 -62083.7018 -62083.7018 0.0000 -2880.3009 -2749.2201 329585.6008 -2880.3009 -2749.2201 PRESSURE: 134 -2788.54 -341.966 -0.50003 -341.966 -2700.75 -74.6959 -0.50003 -74.6959 -1330.1 GPRESSURE: 134 -3136.45 -446.875 470.254 -160.327 -2996.01 -751.191 -204.681 -206.757 -416.95 ENERGY: 134 2425.8959 4992.1056 6507.8883 49.9648 -74639.6649 -736.4077 0.0000 0.0000 0.0000 -61400.2178 0.0000 -61400.2178 -61400.2178 0.0000 -2273.1307 -2183.1363 329585.6008 -2273.1307 -2183.1363 LINE MINIMIZER BRACKET: DX 0.000402586 0.000805171 DU -142.857 683.484 DUDX -669497 -21559.9 1.95974e+06 PRESSURE: 135 -3144.46 -338.402 -105.326 -338.402 -3217.9 43.1095 -105.326 43.1095 -2127.46 GPRESSURE: 135 -3161.13 -360.385 -41.5956 -314.228 -3239.89 -90.0666 -173.19 12.0508 -1809.03 ENERGY: 135 2203.8473 4908.0856 6510.7008 34.1509 -74559.4745 -1176.9591 0.0000 0.0000 0.0000 -62079.6491 0.0000 -62079.6491 -62079.6491 0.0000 -2829.9382 -2736.6828 329585.6008 -2829.9382 -2736.6828 LINE MINIMIZER BRACKET: DX 0.000402586 8.05171e-05 DU -142.857 4.05268 DUDX -669497 -21559.9 124051 PRESSURE: 136 -3176.18 -337.76 -109.7 -337.76 -3258.11 46.8596 -109.7 46.8596 -2184.02 GPRESSURE: 136 -3149.88 -355.423 -59.1393 -318.018 -3238.7 -69.8304 -174.511 18.3495 -1854.37 ENERGY: 136 2202.6290 4913.7197 6511.3865 33.6097 -74551.8727 -1193.3061 0.0000 0.0000 0.0000 -62083.8340 0.0000 -62083.8340 -62083.8340 0.0000 -2872.7703 -2747.6488 329585.6008 -2872.7703 -2747.6488 LINE MINIMIZER BRACKET: DX 1.20731e-05 6.8444e-05 DU -0.132253 4.18493 DUDX -21559.9 -145.911 124051 LINE MINIMIZER REDUCING GRADIENT FROM 2.5282e+06 TO 2528.2 PRESSURE: 137 -3016.37 -313.44 -115.027 -313.44 -3125.37 86.7986 -115.027 86.7986 -2167.62 GPRESSURE: 137 -3225.28 -342.62 -63.847 -291.827 -3362.27 34.6915 -151.268 93.8919 -2206.45 ENERGY: 137 2152.0083 4883.5975 6504.2740 37.9296 -74654.0094 -1255.3846 0.0000 0.0000 0.0000 -62331.5845 0.0000 -62331.5845 -62331.5845 0.0000 -2769.7879 -2931.3326 329585.6008 -2769.7879 -2931.3326 PRESSURE: 138 -2886.99 -274.367 -117.93 -274.367 -3029.66 126.584 -117.93 126.584 -2184.76 GPRESSURE: 138 -3236.16 -312.521 -52.6157 -224.908 -3432.47 104.112 -129.946 154.945 -2458.25 ENERGY: 138 2212.1652 4975.3381 6507.1477 80.3133 -74755.6460 -1237.8312 0.0000 0.0000 0.0000 -62218.5128 0.0000 -62218.5128 -62218.5128 0.0000 -2700.4684 -3042.2921 329585.6008 -2700.4684 -3042.2921 LINE MINIMIZER BRACKET: DX 0.000317181 0.000317181 DU -247.751 113.072 DUDX -2.5282e+06 -232860 940610 PRESSURE: 139 -2989.7 -307.371 -115.949 -307.371 -3103.24 94.2365 -115.949 94.2365 -2166.85 GPRESSURE: 139 -3234.39 -338.621 -63.2393 -282.461 -3379.98 49.6575 -147.416 106.474 -2261.71 ENERGY: 139 2154.9249 4892.9990 6503.9997 41.1484 -74674.1352 -1258.0543 0.0000 0.0000 0.0000 -62339.1175 0.0000 -62339.1175 -62339.1175 0.0000 -2753.2634 -2958.6947 329585.6008 -2753.2634 -2958.6947 LINE MINIMIZER BRACKET: DX 6.26613e-05 0.00025452 DU -7.53296 120.605 DUDX -232860 -5685.67 940610 PRESSURE: 140 -2979.15 -304.695 -116.191 -304.695 -3094.67 97.3201 -116.191 97.3201 -2166.98 GPRESSURE: 140 -3237.3 -336.759 -62.7192 -278.15 -3386.59 55.4884 -145.734 111.509 -2283.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2157.3473 4898.1729 6504.0672 42.9208 -74682.2966 -1258.2707 0.0000 0.0000 0.0000 -62338.0590 0.0000 -62338.0590 -62338.0590 0.0000 -2746.9339 -2969.0141 329585.6008 -2746.9339 -2969.0141 LINE MINIMIZER BRACKET: DX 6.26613e-05 2.5452e-05 DU -7.53296 1.05846 DUDX -232860 -5685.67 88877.1 PRESSURE: 141 -2988.6 -307.1 -115.978 -307.1 -3102.35 94.5466 -115.978 94.5466 -2166.86 GPRESSURE: 141 -3234.67 -338.432 -63.1968 -282.035 -3380.63 50.2501 -147.253 106.983 -2263.89 ENERGY: 141 2155.1348 4893.4818 6504.0016 41.3118 -74674.9372 -1258.0985 0.0000 0.0000 0.0000 -62339.1055 0.0000 -62339.1055 -62339.1055 0.0000 -2752.6036 -2959.7307 329585.6008 -2752.6036 -2959.7307 LINE MINIMIZER BRACKET: DX 6.26613e-05 2.5452e-06 DU -7.53296 0.0119522 DUDX -232860 -5685.67 3710.13 PRESSURE: 142 -2989.4 -307.298 -115.956 -307.298 -3103 94.3193 -115.956 94.3193 -2166.85 GPRESSURE: 142 -3234.47 -338.57 -63.2267 -282.346 -3380.16 49.8176 -147.37 106.611 -2262.31 ENERGY: 142 2154.9817 4893.1304 6504.0001 41.1929 -74674.3577 -1258.0669 0.0000 0.0000 0.0000 -62339.1195 0.0000 -62339.1195 -62339.1195 0.0000 -2753.0860 -2958.9823 329585.6008 -2753.0860 -2958.9823 LINE MINIMIZER BRACKET: DX 6.96957e-07 1.84824e-06 DU -0.00198462 0.0139369 DUDX -5685.67 -3114.24 3710.13 PRESSURE: 143 -2989.29 -307.264 -115.964 -307.264 -3102.91 94.3537 -115.964 94.3537 -2166.86 GPRESSURE: 143 -3234.5 -338.545 -63.2268 -282.296 -3380.23 49.8824 -147.358 106.667 -2262.55 ENERGY: 143 2155.0038 4893.1815 6504.0003 41.2102 -74674.4438 -1258.0717 0.0000 0.0000 0.0000 -62339.1197 0.0000 -62339.1197 -62339.1197 0.0000 -2753.0171 -2959.0937 329585.6008 -2753.0171 -2959.0937 LINE MINIMIZER BRACKET: DX 2.70105e-07 1.57814e-06 DU -0.000177589 0.0141145 DUDX -3114.24 -2117.4 3710.13 LINE MINIMIZER REDUCING GRADIENT FROM 1.79075e+06 TO 1790.75 PRESSURE: 144 -3077 -308.396 -117.72 -308.396 -3206.12 87.071 -117.72 87.071 -2275.48 GPRESSURE: 144 -3292.22 -335.282 -85.8375 -293.187 -3454.59 56.0566 -140.045 98.6451 -2381.08 ENERGY: 144 2114.3077 4871.5668 6499.9823 42.6786 -74778.2102 -1303.5919 0.0000 0.0000 0.0000 -62553.2667 0.0000 -62553.2667 -62553.2667 0.0000 -2852.8658 -3042.6310 329585.6008 -2852.8658 -3042.6310 PRESSURE: 145 -3174.21 -312.315 -120.744 -312.315 -3312.27 80.1815 -120.744 80.1815 -2390.08 GPRESSURE: 145 -3341.89 -335.815 -103.173 -303.023 -3512.13 52.9308 -136.389 88.0943 -2478.22 ENERGY: 145 2107.3745 4867.2268 6497.7876 48.5640 -74881.9046 -1331.6548 0.0000 0.0000 0.0000 -62692.6064 0.0000 -62692.6064 -62692.6064 0.0000 -2958.8554 -3110.7443 329585.6008 -2958.8554 -3110.7443 PRESSURE: 146 -3400.73 -322.074 -134.593 -322.074 -3548.15 68.7953 -134.593 68.7953 -2650.16 GPRESSURE: 146 -3420.7 -338.771 -134.752 -317.595 -3594.41 39.0905 -139.279 62.9906 -2649.09 ENERGY: 146 2197.0486 4908.9780 6495.0497 76.6803 -75089.3826 -1347.0173 0.0000 0.0000 0.0000 -62758.6433 0.0000 -62758.6433 -62758.6433 0.0000 -3199.6832 -3221.4010 329585.6008 -3199.6832 -3221.4010 PRESSURE: 147 -3995.47 -311.54 -204.42 -311.54 -4111.29 7.43042 -204.42 7.43042 -3248.5 GPRESSURE: 147 -3514.19 -292.738 -205.123 -295.052 -3606.39 -15.1374 -191.162 -79.7777 -2913.26 ENERGY: 147 2810.2557 5201.0819 6490.1057 139.7133 -75504.0328 -1199.9770 0.0000 0.0000 0.0000 -62062.8533 0.0000 -62062.8533 -62062.8533 0.0000 -3785.0855 -3344.6131 329585.6008 -3785.0855 -3344.6131 LINE MINIMIZER BRACKET: DX 0.000365029 0.000730059 DU -66.037 695.79 DUDX -565641 199392 1.79613e+06 PRESSURE: 148 -3337.04 -319.285 -129.581 -319.285 -3482.83 72.0942 -129.581 72.0942 -2577.83 GPRESSURE: 148 -3402.45 -337.95 -126.196 -314.264 -3576.56 43.6046 -136.998 70.748 -2606.02 ENERGY: 148 2159.9804 4891.6035 6495.5012 67.4219 -75035.0567 -1347.8532 0.0000 0.0000 0.0000 -62768.4030 0.0000 -62768.4030 -62768.4030 0.0000 -3132.5659 -3195.0094 329585.6008 -3132.5659 -3195.0094 LINE MINIMIZER BRACKET: DX 0.000269337 9.56926e-05 DU -75.7966 9.75964 DUDX -565641 3331.79 199392 PRESSURE: 149 -3319.62 -318.535 -128.373 -318.535 -3464.87 72.8992 -128.373 72.8992 -2557.95 GPRESSURE: 149 -3396.97 -337.72 -123.864 -313.275 -3571.04 44.7066 -136.571 72.6859 -2593.68 ENERGY: 149 2151.3001 4887.5376 6495.6452 65.0070 -75019.7164 -1347.4737 0.0000 0.0000 0.0000 -62767.7002 0.0000 -62767.7002 -62767.7002 0.0000 -3114.1457 -3187.2284 329585.6008 -3114.1457 -3187.2284 LINE MINIMIZER BRACKET: DX 2.69337e-05 9.56926e-05 DU -0.702785 9.75964 DUDX -52639.1 3331.79 199392 PRESSURE: 150 -3335.29 -319.21 -129.454 -319.21 -3481.03 72.1744 -129.454 72.1744 -2575.83 GPRESSURE: 150 -3401.91 -337.928 -125.959 -314.166 -3576.03 43.7157 -136.948 70.9441 -2604.78 TIMING: 150 CPU: 23.4533, 0.15054/step Wall: 23.4533, 0.15054/step, 0.160994 hours remaining, 2574.296875 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 2159.0778 4891.1806 6495.5152 67.1760 -75033.5258 -1347.8274 0.0000 0.0000 0.0000 -62768.4035 0.0000 -62768.4035 -62768.4035 0.0000 -3130.7172 -3194.2407 329585.6008 -3130.7172 -3194.2407 LINE MINIMIZER BRACKET: DX 2.42403e-05 2.69337e-06 DU -0.703342 0.000556629 DUDX -52639.1 -2244.64 3331.79 LINE MINIMIZER REDUCING GRADIENT FROM 1.3167e+06 TO 1316.7 PRESSURE: 151 -3658.91 -325.162 -158.132 -325.162 -3832.11 47.5788 -158.132 47.5788 -2904.44 GPRESSURE: 151 -3486.04 -340.206 -172.982 -324.899 -3670.97 22.7932 -164.193 27.8394 -2761.54 ENERGY: 151 2188.6633 4815.4233 6483.2360 45.2617 -75271.6684 -1394.8743 0.0000 0.0000 0.0000 -63133.9584 0.0000 -63133.9584 -63133.9584 0.0000 -3465.1552 -3306.1835 329585.6008 -3465.1552 -3306.1835 PRESSURE: 152 -4005.71 -309.876 -204.958 -309.876 -4183.45 14.4735 -204.958 14.4735 -3261.04 GPRESSURE: 152 -3539.34 -316.461 -225.901 -304.93 -3707.12 2.21049 -214.856 -40.5081 -2886.09 ENERGY: 152 2320.5921 4813.6298 6474.7891 39.0063 -75510.6806 -1386.9553 0.0000 0.0000 0.0000 -63249.6187 0.0000 -63249.6187 -63249.6187 0.0000 -3816.7343 -3377.5133 329585.6008 -3816.7343 -3377.5133 PRESSURE: 153 -4666.46 -89.2807 -513.59 -89.2807 -4744.47 -266.55 -513.59 -266.55 -3818.29 GPRESSURE: 153 -3432.3 75.739 -445.433 -18.8096 -3311.04 -137.185 -598.893 -652.543 -2959.5 ENERGY: 153 2891.8320 5032.8197 6470.2962 44.2484 -75990.4732 -1016.3420 0.0000 0.0000 0.0000 -62567.6188 0.0000 -62567.6188 -62567.6188 0.0000 -4409.7394 -3234.2813 329585.6008 -4409.7394 -3234.2813 LINE MINIMIZER BRACKET: DX 0.000378189 0.000756378 DU -115.66 682 DUDX -631637 28332.9 2.11739e+06 PRESSURE: 154 -3970.19 -312.695 -199.069 -312.695 -4148.61 18.7781 -199.069 18.7781 -3224.6 GPRESSURE: 154 -3535.53 -320.699 -220.009 -308.6 -3706.82 4.63715 -208.277 -31.4547 -2874.85 ENERGY: 154 2302.7970 4810.4047 6475.4685 39.2637 -75486.7838 -1390.5521 0.0000 0.0000 0.0000 -63249.4019 0.0000 -63249.4019 -63249.4019 0.0000 -3781.1343 -3372.3966 329585.6008 -3781.1343 -3372.3966 LINE MINIMIZER BRACKET: DX 3.78189e-05 0.000756378 DU -0.216756 682 DUDX -40504 28332.9 2.11739e+06 PRESSURE: 155 -3990.93 -311.097 -202.451 -311.097 -4168.98 16.317 -202.451 16.317 -3245.87 GPRESSURE: 155 -3537.81 -318.297 -223.413 -306.518 -3707.09 3.24972 -212.05 -36.6438 -2881.44 ENERGY: 155 2313.0675 4812.1963 6475.0672 39.1055 -75500.7415 -1388.5396 0.0000 0.0000 0.0000 -63249.8446 0.0000 -63249.8446 -63249.8446 0.0000 -3801.9267 -3375.4493 329585.6008 -3801.9267 -3375.4493 LINE MINIMIZER BRACKET: DX 2.2091e-05 1.57279e-05 DU -0.442713 0.225957 DUDX -40504 -428.578 28332.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.25395e+06 TO 1253.95 PRESSURE: 156 -4079.98 -296.761 -212.168 -296.761 -4311.69 16.2295 -212.168 16.2295 -3429.16 GPRESSURE: 156 -3566.72 -326.914 -240.13 -296.958 -3798.15 12.9724 -218.278 -27.6801 -2967.84 ENERGY: 156 2256.7587 4747.0162 6464.6197 38.8046 -75663.1479 -1420.8836 0.0000 0.0000 0.0000 -63576.8323 0.0000 -63576.8323 -63576.8323 0.0000 -3940.2772 -3444.2360 329585.6008 -3940.2772 -3444.2360 PRESSURE: 157 -4194 -270.116 -222.304 -270.116 -4492.25 -1.89783 -222.304 -1.89783 -3628.62 GPRESSURE: 157 -3579.19 -323.686 -254.057 -272.639 -3876.39 11.1303 -223.063 -34.382 -3023.63 ENERGY: 157 2327.9680 4731.3910 6456.5359 43.1079 -75826.4083 -1412.7586 0.0000 0.0000 0.0000 -63680.1640 0.0000 -63680.1640 -63680.1640 0.0000 -4104.9544 -3493.0704 329585.6008 -4104.9544 -3493.0704 PRESSURE: 158 -4400.86 -171.451 -200.019 -171.451 -4960.08 -74.049 -200.019 -74.049 -4036.7 GPRESSURE: 158 -3456.5 -285.073 -246.755 -163.008 -3991.65 3.00319 -165.461 -59.9181 -2991.87 ENERGY: 158 2873.1143 4851.8054 6447.2966 65.4029 -76154.5026 -1218.0291 0.0000 0.0000 0.0000 -63134.9125 0.0000 -63134.9125 -63134.9125 0.0000 -4465.8798 -3480.0107 329585.6008 -4465.8798 -3480.0107 LINE MINIMIZER BRACKET: DX 0.000349321 0.000698642 DU -103.332 545.252 DUDX -620519 36911.1 1.61579e+06 PRESSURE: 159 -4181.86 -273.415 -221.44 -273.415 -4472.45 0.644532 -221.44 0.644532 -3607.99 GPRESSURE: 159 -3579.08 -324.59 -252.88 -275.833 -3869.05 11.7122 -222.926 -33.2009 -3019.45 ENERGY: 159 2314.9433 4730.7067 6457.2272 42.4756 -75810.0514 -1415.5553 0.0000 0.0000 0.0000 -63680.2538 0.0000 -63680.2538 -63680.2538 0.0000 -4087.4326 -3489.1942 329585.6008 -4087.4326 -3489.1942 LINE MINIMIZER BRACKET: DX 0.000314389 3.49321e-05 DU -103.422 0.0897402 DUDX -620519 -30984.7 36911.1 PRESSURE: 160 -4187.44 -271.92 -221.849 -271.92 -4481.56 -0.504952 -221.849 -0.504952 -3617.51 GPRESSURE: 160 -3579.16 -324.199 -253.434 -274.391 -3872.47 11.4586 -223.006 -33.7316 -3021.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2320.7920 4730.9603 6456.9049 42.7620 -75817.6051 -1414.3234 0.0000 0.0000 0.0000 -63680.5093 0.0000 -63680.5093 -63680.5093 0.0000 -4095.4999 -3491.0185 329585.6008 -4095.4999 -3491.0185 LINE MINIMIZER BRACKET: DX 1.61288e-05 1.88033e-05 DU -0.255549 0.345289 DUDX -30984.7 291.662 36911.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.07317e+06 TO 1073.17 PRESSURE: 161 -3983.9 -283.068 -212.573 -283.068 -4284.46 0.550595 -212.573 0.550595 -3529.83 GPRESSURE: 161 -3586.45 -350.213 -228.738 -284.182 -3894.81 24.1638 -207.354 -16.1432 -3089.02 ENERGY: 161 2230.1105 4630.6390 6445.2828 42.5788 -75867.6680 -1456.6499 0.0000 0.0000 0.0000 -63975.7068 0.0000 -63975.7068 -63975.7068 0.0000 -3932.7308 -3523.4287 329585.6008 -3932.7308 -3523.4287 PRESSURE: 162 -3809.41 -293.052 -216.669 -293.052 -4124.29 3.68588 -216.669 3.68588 -3468.19 GPRESSURE: 162 -3583.62 -373.404 -210.853 -292.681 -3910.21 41.0757 -200.288 2.55218 -3143.6 ENERGY: 162 2224.5694 4580.3623 6436.7944 44.2876 -75918.4524 -1476.3500 0.0000 0.0000 0.0000 -64108.7887 0.0000 -64108.7887 -64108.7887 0.0000 -3800.6272 -3545.8115 329585.6008 -3800.6272 -3545.8115 PRESSURE: 163 -3550.54 -314.575 -260.742 -314.575 -3922.49 24.8477 -260.742 24.8477 -3430.65 GPRESSURE: 163 -3544.31 -421.968 -197.711 -311.068 -3931.02 95.6827 -207.471 63.4079 -3212.22 ENERGY: 163 2479.1351 4626.1394 6428.2110 53.0644 -76021.9829 -1454.2925 0.0000 0.0000 0.0000 -63889.7253 0.0000 -63889.7253 -63889.7253 0.0000 -3634.5562 -3562.5197 329585.6008 -3634.5562 -3562.5197 LINE MINIMIZER BRACKET: DX 0.000351139 0.000702278 DU -133.082 219.063 DUDX -609175 -148919 775588 PRESSURE: 164 -3759.43 -296.266 -220.594 -296.266 -4080.81 5.58511 -220.594 5.58511 -3454.35 GPRESSURE: 164 -3580.52 -380.761 -206.522 -295.424 -3914.3 47.8136 -199.492 9.75064 -3158.67 ENERGY: 164 2241.4133 4574.7191 6434.6936 45.2254 -75934.9868 -1478.3114 0.0000 0.0000 0.0000 -64117.2468 0.0000 -64117.2468 -64117.2468 0.0000 -3764.8656 -3551.1646 329585.6008 -3764.8656 -3551.1646 LINE MINIMIZER BRACKET: DX 0.000113467 0.000588811 DU -8.45814 227.521 DUDX -148919 -368.872 775588 LINE MINIMIZER REDUCING GRADIENT FROM 951083 TO 951.083 PRESSURE: 165 -3589.98 -306.309 -222.134 -306.309 -3914.83 24.2999 -222.134 24.2999 -3311.74 GPRESSURE: 165 -3610.94 -378.402 -189.507 -299.917 -3956.22 53.9876 -199.205 14.3489 -3239.63 ENERGY: 165 2151.2645 4493.1763 6423.0154 40.5460 -75979.5243 -1508.6494 0.0000 0.0000 0.0000 -64380.1715 0.0000 -64380.1715 -64380.1715 0.0000 -3605.5180 -3602.2635 329585.6008 -3605.5180 -3602.2635 PRESSURE: 166 -3445.86 -313.65 -224.716 -313.65 -3778.87 43.851 -224.716 43.851 -3199.24 GPRESSURE: 166 -3633.11 -375.069 -172.354 -302.507 -3993.3 62.3747 -197.068 21.0617 -3316.31 ENERGY: 166 2132.2389 4448.0213 6413.7868 39.6621 -76024.8215 -1521.7477 0.0000 0.0000 0.0000 -64512.8600 0.0000 -64512.8600 -64512.8600 0.0000 -3474.6570 -3647.5734 329585.6008 -3474.6570 -3647.5734 PRESSURE: 167 -3236.57 -321.468 -228.492 -321.468 -3599.76 87.1026 -228.492 87.1026 -3065.23 GPRESSURE: 167 -3652.44 -365.803 -127.173 -301.558 -4055.09 89.5621 -179.551 40.9114 -3457.16 ENERGY: 167 2309.9505 4470.8822 6401.5919 46.1405 -76117.5357 -1498.3927 0.0000 0.0000 0.0000 -64387.3633 0.0000 -64387.3633 -64387.3633 0.0000 -3300.5207 -3721.5639 329585.6008 -3300.5207 -3721.5639 LINE MINIMIZER BRACKET: DX 0.000345433 0.000690866 DU -132.689 125.497 DUDX -572112 -196259 563862 PRESSURE: 168 -3381.37 -316.567 -226.191 -316.567 -3720.5 54.4791 -226.191 54.4791 -3153.15 GPRESSURE: 168 -3641.56 -373.019 -162.602 -303.147 -4011.02 67.8683 -194.748 25.4201 -3355.01 ENERGY: 168 2150.5308 4439.2997 6409.9093 40.4232 -76048.7161 -1522.0885 0.0000 0.0000 0.0000 -64530.6416 0.0000 -64530.6416 -64530.6416 0.0000 -3418.3437 -3669.1940 329585.6008 -3418.3437 -3669.1940 LINE MINIMIZER BRACKET: DX 0.000179393 0.000511473 DU -17.7816 143.278 DUDX -196259 -859.275 563862 LINE MINIMIZER REDUCING GRADIENT FROM 1.02251e+06 TO 1022.51 PRESSURE: 169 -3487.78 -317.882 -229.56 -317.882 -3835.7 58.7723 -229.56 58.7723 -3211.35 GPRESSURE: 169 -3720.93 -357.932 -167.562 -292.584 -4098.19 69.6238 -197.721 23.6833 -3422.14 ENERGY: 169 2089.8112 4393.0622 6400.4561 40.3674 -76176.5873 -1531.3792 0.0000 0.0000 0.0000 -64784.2696 0.0000 -64784.2696 -64784.2696 0.0000 -3511.6097 -3747.0874 329585.6008 -3511.6097 -3747.0874 PRESSURE: 170 -3626.25 -324.95 -243.589 -324.95 -3984.67 59.9878 -243.589 59.9878 -3301.74 GPRESSURE: 170 -3794.56 -349.138 -180.218 -287.145 -4183.61 71.0965 -207.407 24.1912 -3486 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2105.8129 4384.3069 6392.5329 43.1607 -76305.5043 -1525.6933 0.0000 0.0000 0.0000 -64905.3843 0.0000 -64905.3843 -64905.3843 0.0000 -3637.5517 -3821.3912 329585.6008 -3637.5517 -3821.3912 PRESSURE: 171 -3998.27 -354.721 -300.048 -354.721 -4390.6 55.7667 -300.048 55.7667 -3577.19 GPRESSURE: 171 -3924.17 -349.932 -224.36 -291.374 -4353.31 76.1295 -243.326 33.8769 -3605.45 ENERGY: 171 2374.9145 4477.3555 6381.2671 57.7291 -76565.8721 -1470.9821 0.0000 0.0000 0.0000 -64745.5880 0.0000 -64745.5880 -64745.5880 0.0000 -3988.6868 -3960.9780 329585.6008 -3988.6868 -3960.9780 LINE MINIMIZER BRACKET: DX 0.000313193 0.000626386 DU -121.115 159.796 DUDX -597993 -174468 690110 PRESSURE: 172 -3691.58 -329.339 -252.057 -329.339 -4055.27 59.7776 -252.057 59.7776 -3347.53 GPRESSURE: 172 -3822.83 -347.257 -187.209 -286.353 -4218.12 71.8215 -212.993 25.1461 -3511.16 ENERGY: 172 2134.5421 4391.3862 6389.7369 45.1062 -76358.1120 -1519.2546 0.0000 0.0000 0.0000 -64916.5953 0.0000 -64916.5953 -64916.5953 0.0000 -3698.1282 -3850.7022 329585.6008 -3698.1282 -3850.7022 LINE MINIMIZER BRACKET: DX 0.0001272 0.000499186 DU -11.211 171.007 DUDX -174468 -1375.47 690110 PRESSURE: 173 -3718.63 -331.356 -255.818 -331.356 -4084.5 59.6263 -255.818 59.6263 -3367 GPRESSURE: 173 -3833.63 -346.849 -190.246 -286.333 -4231.54 72.1648 -215.447 25.6814 -3520.99 ENERGY: 173 2149.3709 4395.8293 6388.7087 46.0019 -76378.7790 -1516.0816 0.0000 0.0000 0.0000 -64914.9498 0.0000 -64914.9498 -64914.9498 0.0000 -3723.3755 -3862.0545 329585.6008 -3723.3755 -3862.0545 LINE MINIMIZER BRACKET: DX 0.0001272 4.99186e-05 DU -11.211 1.64555 DUDX -174468 -1375.47 66813.8 PRESSURE: 174 -3694.26 -329.537 -252.422 -329.537 -4058.17 59.7752 -252.422 59.7752 -3349.43 GPRESSURE: 174 -3823.92 -347.211 -187.504 -286.347 -4219.47 71.866 -213.231 25.2063 -3512.14 ENERGY: 174 2135.9344 4391.7884 6389.6323 45.1924 -76360.1820 -1518.9537 0.0000 0.0000 0.0000 -64916.5883 0.0000 -64916.5883 -64916.5883 0.0000 -3700.6200 -3851.8459 329585.6008 -3700.6200 -3851.8459 LINE MINIMIZER BRACKET: DX 0.0001272 4.99186e-06 DU -11.211 0.00703467 DUDX -174468 -1375.47 5436.34 PRESSURE: 175 -3692.24 -329.392 -252.145 -329.392 -4055.98 59.7786 -252.145 59.7786 -3348 GPRESSURE: 175 -3823.09 -347.249 -187.28 -286.355 -4218.45 71.834 -213.049 25.1625 -3511.4 ENERGY: 175 2134.8841 4391.4846 6389.7110 45.1274 -76358.6193 -1519.1807 0.0000 0.0000 0.0000 -64916.5928 0.0000 -64916.5928 -64916.5928 0.0000 -3698.7383 -3850.9803 329585.6008 -3698.7383 -3850.9803 LINE MINIMIZER BRACKET: DX 0.0001272 1.23284e-06 DU -11.211 0.00253732 DUDX -174468 -1375.47 306.875 LINE MINIMIZER REDUCING GRADIENT FROM 906402 TO 906.402 PRESSURE: 176 -3938.48 -346.315 -243.523 -346.315 -4313.55 38.3138 -243.523 38.3138 -3591.92 GPRESSURE: 176 -3897.22 -367.191 -189.482 -309.656 -4298.96 54.9396 -212.507 15.0855 -3575.93 ENERGY: 176 2141.6020 4350.8417 6381.8919 40.1798 -76533.9575 -1532.9746 0.0000 0.0000 0.0000 -65152.4167 0.0000 -65152.4167 -65152.4167 0.0000 -3947.9839 -3924.0382 329585.6008 -3947.9839 -3924.0382 PRESSURE: 177 -4206.18 -360.061 -234.439 -360.061 -4599.41 18.2401 -234.439 18.2401 -3862.68 GPRESSURE: 177 -3962.51 -387.215 -187.98 -331.35 -4374.27 42.6869 -208.987 9.0686 -3634.63 ENERGY: 177 2205.9892 4339.2211 6375.5134 36.8908 -76710.2012 -1532.0491 0.0000 0.0000 0.0000 -65284.6358 0.0000 -65284.6358 -65284.6358 0.0000 -4222.7560 -3990.4711 329585.6008 -4222.7560 -3990.4711 PRESSURE: 178 -4808.82 -380.491 -217.957 -380.491 -5261.67 -18.4451 -217.957 -18.4451 -4486.89 GPRESSURE: 178 -4072.99 -429.123 -179.472 -372.99 -4512.99 26.5135 -196.107 8.05908 -3740.83 ENERGY: 178 2507.1671 4402.9177 6366.7854 35.6185 -77065.5397 -1489.9774 0.0000 0.0000 0.0000 -65243.0283 0.0000 -65243.0283 -65243.0283 0.0000 -4852.4569 -4108.9359 329585.6008 -4852.4569 -4108.9359 LINE MINIMIZER BRACKET: DX 0.000318225 0.00063645 DU -132.219 41.6075 DUDX -577284 -254759 386527 PRESSURE: 179 -4434.9 -369.091 -227.451 -369.091 -4848.19 3.1071 -227.451 3.1071 -4097.93 GPRESSURE: 179 -4009.15 -403.415 -185.188 -347.905 -4431.22 35.2526 -204.654 7.01803 -3678.62 ENERGY: 179 2298.2439 4350.7178 6371.4169 35.5132 -76851.0681 -1521.6389 0.0000 0.0000 0.0000 -65316.8151 0.0000 -65316.8151 -65316.8151 0.0000 -4460.3412 -4039.6650 329585.6008 -4460.3412 -4039.6650 LINE MINIMIZER BRACKET: DX 0.00025324 0.000383209 DU -32.1793 73.7868 DUDX -254759 -138.243 386527 LINE MINIMIZER REDUCING GRADIENT FROM 820950 TO 820.95 PRESSURE: 180 -4501.75 -367.531 -205.068 -367.531 -4902.07 -11.8082 -205.068 -11.8082 -4178.95 GPRESSURE: 180 -4053.45 -402.697 -165.838 -349.373 -4472.34 22.1278 -186.47 -0.15248 -3720.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2261.6639 4308.4249 6364.0333 32.9585 -76957.1231 -1531.8840 0.0000 0.0000 0.0000 -65521.9265 0.0000 -65521.9265 -65521.9265 0.0000 -4527.5901 -4082.2410 329585.6008 -4527.5901 -4082.2410 PRESSURE: 181 -4590.97 -370.298 -188.056 -370.298 -4980.91 -26.2762 -188.056 -26.2762 -4281.23 GPRESSURE: 181 -4092.03 -408.648 -151.206 -358.194 -4509.08 9.75821 -172.855 -6.09908 -3758.71 ENERGY: 181 2283.5512 4295.4285 6358.3139 33.3242 -77063.7579 -1527.9626 0.0000 0.0000 0.0000 -65621.1027 0.0000 -65621.1027 -65621.1027 0.0000 -4617.7049 -4119.9397 329585.6008 -4617.7049 -4119.9397 PRESSURE: 182 -4839.19 -386.767 -174.15 -386.767 -5213.31 -58.1164 -174.15 -58.1164 -4549.76 GPRESSURE: 182 -4156.56 -437.315 -140.406 -396.004 -4564.86 -21.93 -163.955 -22.6503 -3820.86 ENERGY: 182 2499.4682 4359.6763 6351.5642 41.2037 -77279.4028 -1478.1308 0.0000 0.0000 0.0000 -65505.6213 0.0000 -65505.6213 -65505.6213 0.0000 -4867.4212 -4180.7584 329585.6008 -4867.4212 -4180.7584 LINE MINIMIZER BRACKET: DX 0.000314846 0.000629691 DU -99.1762 115.481 DUDX -482275 -148511 516555 PRESSURE: 183 -4638.49 -372.785 -182.504 -372.785 -5024.45 -32.9123 -182.504 -32.9123 -4334.21 GPRESSURE: 183 -4107.91 -413.259 -146.52 -364.325 -4524.06 3.8485 -168.598 -8.88655 -3774.54 ENERGY: 183 2312.0763 4299.2791 6356.2807 34.3227 -77111.7958 -1521.7924 0.0000 0.0000 0.0000 -65631.6295 0.0000 -65631.6295 -65631.6295 0.0000 -4665.7194 -4135.5005 329585.6008 -4665.7194 -4135.5005 LINE MINIMIZER BRACKET: DX 0.000140878 0.000488814 DU -10.5268 126.008 DUDX -148511 -0.00640072 516555 LINE MINIMIZER REDUCING GRADIENT FROM 713594 TO 713.594 PRESSURE: 184 -4499.48 -367.062 -182.279 -367.062 -4879.37 -43.4004 -182.279 -43.4004 -4188.41 GPRESSURE: 184 -4127.38 -389.699 -151.542 -344.524 -4555.15 -15.5332 -169.775 -24.3855 -3814.32 ENERGY: 184 2206.7056 4262.6469 6347.6086 35.1504 -77142.7882 -1524.6994 0.0000 0.0000 0.0000 -65815.3761 0.0000 -65815.3761 -65815.3761 0.0000 -4522.4184 -4165.6167 329585.6008 -4522.4184 -4165.6167 PRESSURE: 185 -4384.03 -359.886 -184.579 -359.886 -4755.07 -56.1906 -184.579 -56.1906 -4065.32 GPRESSURE: 185 -4145.3 -366.331 -157.282 -324.963 -4583.3 -37.5658 -172.009 -43.0483 -3854.77 ENERGY: 185 2149.8990 4252.0789 6340.4779 38.3338 -77174.5182 -1518.7827 0.0000 0.0000 0.0000 -65912.5114 0.0000 -65912.5114 -65912.5114 0.0000 -4401.4716 -4194.4575 329585.6008 -4401.4716 -4194.4575 PRESSURE: 186 -4224.93 -338.988 -194.054 -338.988 -4570.16 -89.8721 -194.054 -89.8721 -3883.91 GPRESSURE: 186 -4178.53 -317.14 -168.931 -283.629 -4630.77 -91.5479 -176.835 -94.0626 -3933.77 ENERGY: 186 2182.8585 4308.7161 6331.3714 56.9659 -77239.5365 -1481.0192 0.0000 0.0000 0.0000 -65840.6437 0.0000 -65840.6437 -65840.6437 0.0000 -4226.3341 -4247.6897 329585.6008 -4226.3341 -4247.6897 LINE MINIMIZER BRACKET: DX 0.000318129 0.000636259 DU -97.1353 71.8676 DUDX -441813 -167363 398894 PRESSURE: 187 -4326.32 -354.662 -186.908 -354.662 -4690.76 -64.9978 -186.908 -64.9978 -4002.26 GPRESSURE: 187 -4155.38 -352.14 -160.863 -313.063 -4598.59 -52.1384 -173.593 -56.056 -3878.84 ENERGY: 187 2139.2229 4258.1878 6337.0618 41.7663 -77193.6223 -1511.1487 0.0000 0.0000 0.0000 -65928.5323 0.0000 -65928.5323 -65928.5323 0.0000 -4339.7813 -4210.9337 329585.6008 -4339.7813 -4210.9337 LINE MINIMIZER BRACKET: DX 0.000189939 0.000446319 DU -16.0209 87.8886 DUDX -167363 -1294.13 398894 PRESSURE: 188 -4314.07 -353.299 -187.551 -353.299 -4676.86 -67.2218 -187.551 -67.2218 -3988.6 GPRESSURE: 188 -4157.79 -348.742 -161.723 -310.202 -4602.13 -55.7497 -173.983 -59.3669 -3884.49 ENERGY: 188 2139.2424 4260.9653 6336.3520 42.7833 -77198.1999 -1508.9104 0.0000 0.0000 0.0000 -65927.7675 0.0000 -65927.7675 -65927.7675 0.0000 -4326.5110 -4214.8033 329585.6008 -4326.5110 -4214.8033 LINE MINIMIZER BRACKET: DX 0.000189939 4.46319e-05 DU -16.0209 0.764829 DUDX -167363 -1294.13 38004 PRESSURE: 189 -4325.08 -354.526 -186.97 -354.526 -4689.37 -65.2229 -186.97 -65.2229 -4000.89 GPRESSURE: 189 -4155.63 -351.799 -160.949 -312.776 -4598.96 -52.5021 -173.631 -56.3881 -3879.42 ENERGY: 189 2139.1815 4258.4426 6336.9893 41.8641 -77194.0918 -1510.9325 0.0000 0.0000 0.0000 -65928.5470 0.0000 -65928.5470 -65928.5470 0.0000 -4338.4489 -4211.3359 329585.6008 -4338.4489 -4211.3359 LINE MINIMIZER BRACKET: DX 4.46319e-06 4.01688e-05 DU -0.0146743 0.779504 DUDX -1294.13 2630.53 38004 PRESSURE: 190 -4325.36 -354.553 -186.955 -354.553 -4689.68 -65.1696 -186.955 -65.1696 -4001.19 GPRESSURE: 190 -4155.58 -351.872 -160.929 -312.837 -4598.88 -52.4188 -173.622 -56.3117 -3879.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2139.1898 4258.3855 6337.0054 41.8423 -77193.9869 -1510.9807 0.0000 0.0000 0.0000 -65928.5447 0.0000 -65928.5447 -65928.5447 0.0000 -4338.7440 -4211.2460 329585.6008 -4338.7440 -4211.2460 LINE MINIMIZER BRACKET: DX 9.91873e-07 4.01688e-05 DU -0.0023064 0.779504 DUDX 1758.33 2630.53 38004 PRESSURE: 191 -4325.08 -354.526 -186.97 -354.526 -4689.37 -65.2229 -186.97 -65.2229 -4000.89 GPRESSURE: 191 -4155.63 -351.799 -160.949 -312.776 -4598.96 -52.5021 -173.631 -56.3881 -3879.42 ENERGY: 191 2139.1815 4258.4426 6336.9893 41.8641 -77194.0918 -1510.9325 0.0000 0.0000 0.0000 -65928.5470 0.0000 -65928.5470 -65928.5470 0.0000 -4338.4489 -4211.3359 329585.6008 -4338.4489 -4211.3359 LINE MINIMIZER REDUCING GRADIENT FROM 650266 TO 650.266 PRESSURE: 192 -4239.69 -349.535 -187.066 -349.535 -4614.98 -65.8036 -187.066 -65.8036 -3911.27 GPRESSURE: 192 -4189.28 -331.713 -169.553 -298.53 -4634.49 -58.6118 -180.436 -57.5969 -3925.21 ENERGY: 192 2083.5050 4219.8021 6328.7293 36.1462 -77250.8057 -1514.2369 0.0000 0.0000 0.0000 -66096.8600 0.0000 -66096.8600 -66096.8600 0.0000 -4255.3145 -4249.6599 329585.6008 -4255.3145 -4249.6599 PRESSURE: 193 -4174.88 -345.052 -187.281 -345.052 -4560.56 -64.4031 -187.281 -64.4031 -3844.49 GPRESSURE: 193 -4222.67 -312.978 -177.208 -285.479 -4669.72 -63.7709 -186.317 -57.7231 -3975.01 ENERGY: 193 2068.5751 4201.4874 6322.3920 32.4783 -77307.9475 -1511.8519 0.0000 0.0000 0.0000 -66194.8666 0.0000 -66194.8666 -66194.8666 0.0000 -4193.3094 -4289.1343 329585.6008 -4193.3094 -4289.1343 PRESSURE: 194 -4108.63 -337.086 -187.963 -337.086 -4513.71 -56.1136 -187.963 -56.1136 -3780.04 GPRESSURE: 194 -4291.2 -278.969 -189.818 -262.095 -4741.18 -71.9985 -195.433 -54.6546 -4087.42 ENERGY: 194 2159.1884 4226.3716 6312.8993 31.9795 -77424.0943 -1490.8932 0.0000 0.0000 0.0000 -66184.5486 0.0000 -66184.5486 -66184.5486 0.0000 -4134.1250 -4373.2662 329585.6008 -4134.1250 -4373.2662 LINE MINIMIZER BRACKET: DX 0.000312922 0.000625844 DU -98.0066 10.318 DUDX -424732 -202485 235088 PRESSURE: 195 -4133.79 -341.217 -187.56 -341.217 -4528.52 -61.4862 -187.56 -61.4862 -3803.38 GPRESSURE: 195 -4254.13 -296.692 -183.431 -274.248 -4702.5 -67.9364 -190.927 -56.9046 -4025.05 ENERGY: 195 2090.6102 4202.7795 6317.6156 31.0759 -77361.4009 -1504.7987 0.0000 0.0000 0.0000 -66224.1184 0.0000 -66224.1184 -66224.1184 0.0000 -4155.2292 -4327.2256 329585.6008 -4155.2292 -4327.2256 LINE MINIMIZER BRACKET: DX 0.000289362 0.000336482 DU -29.2517 39.5697 DUDX -202485 298.26 235088 LINE MINIMIZER REDUCING GRADIENT FROM 684470 TO 684.47 PRESSURE: 196 -4260.14 -331.345 -173.924 -331.345 -4658.77 -64.9364 -173.924 -64.9364 -3933.62 GPRESSURE: 196 -4325.62 -294.746 -176.773 -278.546 -4748.01 -66.3567 -186.018 -44.6642 -4085.33 ENERGY: 196 2089.3123 4178.8727 6310.2222 28.1327 -77493.9349 -1502.5680 0.0000 0.0000 0.0000 -66389.9630 0.0000 -66389.9630 -66389.9630 0.0000 -4284.1734 -4386.3210 329585.6008 -4284.1734 -4386.3210 PRESSURE: 197 -4406.42 -321.69 -160.367 -321.69 -4809.7 -68.2476 -160.367 -68.2476 -4085.42 GPRESSURE: 197 -4395.8 -293.191 -169.983 -283.312 -4792.07 -66.0578 -180.792 -34.0385 -4146.76 ENERGY: 197 2120.3532 4179.2993 6303.8847 27.1963 -77627.3145 -1493.3712 0.0000 0.0000 0.0000 -66489.9521 0.0000 -66489.9521 -66489.9521 0.0000 -4433.8476 -4444.8774 329585.6008 -4433.8476 -4444.8774 PRESSURE: 198 -4760.03 -302.982 -134.33 -302.982 -5175.25 -73.7308 -134.33 -73.7308 -4453.79 GPRESSURE: 198 -4533.41 -290.998 -156.623 -294.14 -4878.76 -67.4283 -170.234 -15.292 -4273.64 ENERGY: 198 2281.3228 4253.5740 6294.9679 30.1059 -77896.1051 -1455.5192 0.0000 0.0000 0.0000 -66491.6538 0.0000 -66491.6538 -66491.6538 0.0000 -4796.3545 -4561.9361 329585.6008 -4796.3545 -4561.9361 PRESSURE: 199 -5712.6 -266.332 -83.5426 -266.332 -6166.82 -83.1893 -83.5426 -83.1893 -5442.6 GPRESSURE: 199 -4794.21 -288.926 -121.145 -319.589 -5057.45 -81.5691 -143.912 16.3932 -4529.98 ENERGY: 199 3023.2725 4689.7121 6294.1539 50.8371 -78441.5445 -1299.0264 0.0000 0.0000 0.0000 -65682.5954 0.0000 -65682.5954 -65682.5954 0.0000 -5774.0079 -4793.8807 329585.6008 -5774.0079 -4793.8807 LINE MINIMIZER BRACKET: DX 0.000581291 0.00116258 DU -1.70168 809.058 DUDX -230566 225811 1.17954e+06 PRESSURE: 200 -4575.24 -312.098 -146.976 -312.098 -4984.07 -71.2802 -146.976 -71.2802 -4261.17 GPRESSURE: 200 -4465.91 -291.916 -163.202 -288.559 -4835.98 -66.5477 -175.442 -24.3016 -4210.34 TIMING: 200 CPU: 31.034, 0.151614/step Wall: 31.034, 0.151614/step, 0.160037 hours remaining, 2574.140625 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 2185.1813 4204.6843 6298.6831 27.9513 -77763.1012 -1477.3842 0.0000 0.0000 0.0000 -66523.9854 0.0000 -66523.9854 -66523.9854 0.0000 -4606.8259 -4504.0774 329585.6008 -4606.8259 -4504.0774 LINE MINIMIZER BRACKET: DX 0.000294365 0.000286926 DU -34.0333 32.3316 DUDX -230566 -396.21 225811 LINE MINIMIZER REDUCING GRADIENT FROM 626224 TO 626.224 PRESSURE: 201 -4910.16 -287.493 -128.396 -287.493 -5326.53 -74.1063 -128.396 -74.1063 -4567.98 GPRESSURE: 201 -4582.61 -296.267 -141.14 -300.945 -4931.96 -56.1948 -155.118 -9.00336 -4264.73 ENERGY: 201 2194.5213 4216.8248 6286.6458 24.8401 -78042.1124 -1452.6824 0.0000 0.0000 0.0000 -66771.9628 0.0000 -66771.9628 -66771.9628 0.0000 -4934.8906 -4593.0973 329585.6008 -4934.8906 -4593.0973 PRESSURE: 202 -5318.18 -262.519 -117.316 -262.519 -5742.32 -69.7302 -117.316 -69.7302 -4942.47 GPRESSURE: 202 -4695.3 -302.819 -121.138 -315.564 -5025.68 -41.7286 -137.223 12.638 -4307.66 ENERGY: 202 2341.0669 4298.2847 6278.3501 24.5185 -78323.9508 -1400.9604 0.0000 0.0000 0.0000 -66782.6908 0.0000 -66782.6908 -66782.6908 0.0000 -5334.3233 -4676.2126 329585.6008 -5334.3233 -4676.2126 PRESSURE: 203 -6323.56 -221.895 -80.1887 -221.895 -6792.43 -56.2358 -80.1887 -56.2358 -5847.61 GPRESSURE: 203 -4865.04 -332.053 -34.4154 -367.577 -5209.56 -37.9264 -58.6889 64.9467 -4276.66 ENERGY: 203 3086.9336 4662.0898 6271.7528 31.4419 -78895.5094 -1182.3550 0.0000 0.0000 0.0000 -66025.6463 0.0000 -66025.6463 -66025.6463 0.0000 -6321.2012 -4783.7575 329585.6008 -6321.2012 -4783.7575 LINE MINIMIZER BRACKET: DX 0.000585 0.00117 DU -10.728 757.045 DUDX -223965 190885 1.14466e+06 PRESSURE: 204 -5123.08 -273.998 -121.713 -273.998 -5543.39 -72.5016 -121.713 -72.5016 -4763.43 GPRESSURE: 204 -4644.57 -299.585 -130.375 -308.609 -4982.96 -48.5081 -145.458 2.05306 -4289.95 ENERGY: 204 2256.5535 4252.6485 6281.6829 24.3320 -78194.9970 -1428.0693 0.0000 0.0000 0.0000 -66807.8494 0.0000 -66807.8494 -66807.8494 0.0000 -5143.2991 -4639.1582 329585.6008 -5143.2991 -4639.1582 LINE MINIMIZER BRACKET: DX 0.000318138 0.000266862 DU -35.8866 25.1586 DUDX -223965 -1178.76 190885 PRESSURE: 205 -5141.96 -272.84 -121.29 -272.84 -5562.59 -72.31 -121.29 -72.31 -4780.7 GPRESSURE: 205 -4649.74 -299.872 -129.53 -309.267 -4987.24 -47.8628 -144.71 3.02738 -4291.85 ENERGY: 205 2263.6523 4256.5756 6281.3161 24.3259 -78207.8678 -1425.6335 0.0000 0.0000 0.0000 -66807.6313 0.0000 -66807.6313 -66807.6313 0.0000 -5161.7480 -4642.9451 329585.6008 -5161.7480 -4642.9451 LINE MINIMIZER BRACKET: DX 0.000318138 2.66862e-05 DU -35.8866 0.218106 DUDX -223965 -1178.76 17789 PRESSURE: 206 -5124.97 -273.878 -121.677 -273.878 -5545.3 -72.4856 -121.677 -72.4856 -4765.15 GPRESSURE: 206 -4645.09 -299.61 -130.298 -308.671 -4983.39 -48.4456 -145.391 2.14801 -4290.14 ENERGY: 206 2257.2500 4253.0348 6281.6459 24.3312 -78196.2863 -1427.8284 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6269.1957 20.8659 -78317.6551 -1399.0186 0.0000 0.0000 0.0000 -67011.6486 0.0000 -67011.6486 -67011.6486 0.0000 -5010.2338 -4639.6244 329585.6008 -5010.2338 -4639.6244 PRESSURE: 209 -4951.8 -265.664 -129.204 -265.664 -5355.92 -32.5582 -129.204 -32.5582 -4529.67 GPRESSURE: 209 -4672.5 -318.977 -109.286 -316.487 -5015.65 -43.3455 -123.016 -1.39252 -4238.49 ENERGY: 209 2325.0909 4215.3756 6260.1376 22.4202 -78441.2006 -1348.6341 0.0000 0.0000 0.0000 -66966.8105 0.0000 -66966.8105 -66966.8105 0.0000 -4945.7962 -4642.2130 329585.6008 -4945.7962 -4642.2130 LINE MINIMIZER BRACKET: DX 0.000583049 0.000583049 DU -203.793 44.8381 DUDX -563995 -138002 293498 PRESSURE: 210 -4983.3 -270.777 -123.871 -270.777 -5384.23 -49.8603 -123.871 -49.8603 -4578.12 GPRESSURE: 210 -4665.06 -312.646 -115.158 -314.598 -5000.14 -46.7316 -130.617 -2.65688 -4255.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2234.3518 4196.6852 6265.7876 20.8597 -78357.0923 -1385.2114 0.0000 0.0000 0.0000 -67024.6194 0.0000 -67024.6194 -67024.6194 0.0000 -4981.8835 -4640.2289 329585.6008 -4981.8835 -4640.2289 LINE MINIMIZER BRACKET: DX 0.000187204 0.000395846 DU -12.9708 57.8089 DUDX -138002 -493.836 293498 LINE MINIMIZER REDUCING GRADIENT FROM 482338 TO 482.338 PRESSURE: 211 -4789.58 -268.49 -126.875 -268.49 -5169.16 -45.3499 -126.875 -45.3499 -4386.44 GPRESSURE: 211 -4655.27 -305.019 -116.94 -305.799 -4984.05 -57.7423 -131.302 -18.3922 -4248.38 ENERGY: 211 2170.8013 4145.5865 6259.4026 21.1975 -78367.4145 -1374.7561 0.0000 0.0000 0.0000 -67145.1826 0.0000 -67145.1826 -67145.1826 0.0000 -4781.7247 -4629.2331 329585.6008 -4781.7247 -4629.2331 PRESSURE: 212 -4610.05 -265.219 -130.814 -265.219 -4969.81 -39.9373 -130.814 -39.9373 -4209.21 GPRESSURE: 212 -4645.76 -297.318 -119.451 -297.109 -4967.91 -68.1688 -132.533 -33.4203 -4241.73 ENERGY: 212 2130.8109 4110.6311 6254.5287 23.0327 -78378.1264 -1359.9699 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PRESSURE: 215 -4426.06 -260.699 -136.599 -260.699 -4765.9 -32.8107 -136.599 -32.8107 -4028.18 GPRESSURE: 215 -4635.09 -288.937 -123.371 -287.864 -4949.94 -79.1076 -134.694 -49.3718 -4234.73 ENERGY: 215 2113.4286 4090.8943 6250.2902 26.7408 -78390.4988 -1338.2883 0.0000 0.0000 0.0000 -67247.4332 0.0000 -67247.4332 -67247.4332 0.0000 -4406.7132 -4606.5892 329585.6008 -4406.7132 -4606.5892 LINE MINIMIZER BRACKET: DX 0.000333559 0.000263891 DU -28.3404 17.7506 DUDX -170041 169.094 134279 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 482504 TO 482.504 PRESSURE: 216 -5344.9 -276.622 -97.8418 -276.622 -5716.48 -84.224 -97.8418 -84.224 -5083.57 GPRESSURE: 216 -4727.43 -295.895 -91.4429 -316.936 -5086.81 -43.0161 -100.374 -9.63257 -4434.99 ENERGY: 216 2825.3602 4194.0298 6242.1540 20.6292 -78747.3553 -1358.1302 0.0000 0.0000 0.0000 -66823.3123 0.0000 -66823.3123 -66823.3123 0.0000 -5381.6488 -4749.7429 329585.6008 -5381.6488 -4749.7429 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 424.121 DUDX -482504 -482504 895229 PRESSURE: 217 -4715.75 -273.509 -112.792 -273.509 -5052.82 -57.6763 -112.792 -57.6763 -4350.28 GPRESSURE: 217 -4660.02 -294.395 -103.21 -301.677 -4977.53 -68.8428 -116.347 -38.2403 -4282.75 ENERGY: 217 2120.5447 4064.7624 6245.0410 21.9286 -78515.1438 -1356.8440 0.0000 0.0000 0.0000 -67419.7111 0.0000 -67419.7111 -67419.7111 0.0000 -4706.2845 -4640.0988 329585.6008 -4706.2845 -4640.0988 LINE MINIMIZER BRACKET: DX 0.000716485 0.00133151 DU -172.278 596.399 DUDX -482504 568.384 895229 PRESSURE: 218 -4685.34 -272.544 -114.731 -272.544 -5021.99 -55.4528 -114.731 -55.4528 -4315.95 GPRESSURE: 218 -4657.32 -293.95 -104.862 -300.399 -4973.88 -69.8874 -118.032 -39.3802 -4277.13 ENERGY: 218 2108.1713 4064.2916 6245.5021 22.3189 -78502.6867 -1355.6457 0.0000 0.0000 0.0000 -67418.0485 0.0000 -67418.0485 -67418.0485 0.0000 -4674.4245 -4636.1103 329585.6008 -4674.4245 -4636.1103 LINE MINIMIZER BRACKET: DX 7.16485e-05 0.00133151 DU -1.6626 596.399 DUDX -47530.7 568.384 895229 PRESSURE: 219 -4712.69 -273.416 -112.981 -273.416 -5049.72 -57.457 -112.981 -57.457 -4346.83 GPRESSURE: 219 -4659.75 -294.352 -103.371 -301.551 -4977.16 -68.9482 -116.512 -38.3551 -4282.18 ENERGY: 219 2119.1905 4064.6847 6245.0862 21.9667 -78513.8989 -1356.7301 0.0000 0.0000 0.0000 -67419.7008 0.0000 -67419.7008 -67419.7008 0.0000 -4703.0798 -4639.6936 329585.6008 -4703.0798 -4639.6936 LINE MINIMIZER BRACKET: DX 7.16485e-06 0.00133151 DU -0.0102495 596.399 DUDX -4240.95 568.384 895229 PRESSURE: 220 -4715.32 -273.496 -112.815 -273.496 -5052.38 -57.6462 -112.815 -57.6462 -4349.8 GPRESSURE: 220 -4659.98 -294.389 -103.23 -301.659 -4977.48 -68.8589 -116.367 -38.2576 -4282.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2120.3506 4064.7510 6245.0474 21.9340 -78514.9693 -1356.8279 0.0000 0.0000 0.0000 -67419.7142 0.0000 -67419.7142 -67419.7142 0.0000 -4705.8316 -4640.0441 329585.6008 -4705.8316 -4640.0441 LINE MINIMIZER BRACKET: DX 6.1462e-06 1.01865e-06 DU -0.0133936 0.00314404 DUDX -4240.95 -115.38 568.384 LINE MINIMIZER REDUCING GRADIENT FROM 254811 TO 254.811 PRESSURE: 221 -4745.23 -278.043 -108.025 -278.043 -5089.51 -52.6033 -108.025 -52.6033 -4385.18 GPRESSURE: 221 -4655.16 -294.583 -104.503 -300.695 -4978.61 -59.0104 -119.261 -30.436 -4291.99 ENERGY: 221 2118.4285 4036.6737 6242.3123 20.0110 -78538.7087 -1367.3863 0.0000 0.0000 0.0000 -67488.6696 0.0000 -67488.6696 -67488.6696 0.0000 -4739.9734 -4641.9212 329585.6008 -4739.9734 -4641.9212 PRESSURE: 222 -4776.66 -282.386 -103.04 -282.386 -5128.98 -47.4906 -103.04 -47.4906 -4424.88 GPRESSURE: 222 -4649.78 -294.628 -105.316 -299.744 -4980.21 -49.5234 -121.652 -22.4737 -4302.59 ENERGY: 222 2131.4707 4014.2470 6240.2930 18.9292 -78562.4688 -1375.9967 0.0000 0.0000 0.0000 -67533.5257 0.0000 -67533.5257 -67533.5257 0.0000 -4776.8382 -4644.1909 329585.6008 -4776.8382 -4644.1909 PRESSURE: 223 -4844.52 -290.033 -93.8829 -290.033 -5215.19 -37.2734 -93.8829 -37.2734 -4519.13 GPRESSURE: 223 -4638.35 -293.919 -107.002 -297.221 -4984.82 -31.5573 -126.345 -6.66589 -4330.31 ENERGY: 223 2202.1492 3986.3864 6237.6319 18.8531 -78609.9808 -1388.5100 0.0000 0.0000 0.0000 -67553.4702 0.0000 -67553.4702 -67553.4702 0.0000 -4859.6111 -4651.1636 329585.6008 -4859.6111 -4651.1636 PRESSURE: 224 -5002.11 -299.397 -82.405 -299.397 -5419.57 -14.7415 -82.405 -14.7415 -4773.38 GPRESSURE: 224 -4615.21 -288.206 -115.276 -287.508 -5002.17 4.21301 -139.803 25.7474 -4420.21 ENERGY: 224 2517.8914 3998.7108 6234.1758 25.2277 -78705.0933 -1399.1414 0.0000 0.0000 0.0000 -67328.2290 0.0000 -67328.2290 -67328.2290 0.0000 -5065.0233 -4679.1984 329585.6008 -5065.0233 -4679.1984 LINE MINIMIZER BRACKET: DX 0.000636999 0.001274 DU -19.9445 225.241 DUDX -103573 39791.9 311800 PRESSURE: 225 -4824.81 -288.078 -96.2524 -288.078 -5189.99 -40.1429 -96.2524 -40.1429 -4490.66 GPRESSURE: 225 -4641.58 -294.257 -106.428 -298.066 -4983.25 -36.4818 -124.952 -11.0708 -4321.53 ENERGY: 225 2176.4128 3991.8975 6238.2675 18.6229 -78596.6671 -1385.5702 0.0000 0.0000 0.0000 -67557.0366 0.0000 -67557.0366 -67557.0366 0.0000 -4835.1528 -4648.7863 329585.6008 -4835.1528 -4648.7863 LINE MINIMIZER BRACKET: DX 0.000458752 0.000178247 DU -23.511 3.56646 DUDX -103573 400.037 39791.9 PRESSURE: 226 -4819.83 -287.551 -96.8951 -287.551 -5183.66 -40.8766 -96.8951 -40.8766 -4483.63 GPRESSURE: 226 -4642.4 -294.328 -106.302 -298.265 -4982.9 -37.7579 -124.612 -12.2033 -4319.43 ENERGY: 226 2170.5357 3993.6033 6238.4404 18.5936 -78593.2552 -1384.7469 0.0000 0.0000 0.0000 -67556.8291 0.0000 -67556.8291 -67556.8291 0.0000 -4829.0385 -4648.2456 329585.6008 -4829.0385 -4648.2456 LINE MINIMIZER BRACKET: DX 4.58752e-05 0.000178247 DU -0.207555 3.56646 DUDX -9821.64 400.037 39791.9 PRESSURE: 227 -4824.31 -288.027 -96.323 -288.027 -5189.35 -40.2182 -96.323 -40.2182 -4489.95 GPRESSURE: 227 -4641.66 -294.266 -106.422 -298.087 -4983.21 -36.6111 -124.924 -11.186 -4321.32 ENERGY: 227 2175.8113 3992.0628 6238.2846 18.6194 -78596.3256 -1385.4891 0.0000 0.0000 0.0000 -67557.0366 0.0000 -67557.0366 -67557.0366 0.0000 -4834.5379 -4648.7306 329585.6008 -4834.5379 -4648.7306 LINE MINIMIZER BRACKET: DX 4.58752e-06 0.000178247 DU -2.38598e-05 3.56646 DUDX -620.5 400.037 39791.9 LINE MINIMIZER REDUCING GRADIENT FROM 319741 TO 319.741 PRESSURE: 228 -4752.1 -278.839 -114.376 -278.839 -5109.96 -38.8478 -114.376 -38.8478 -4397.71 GPRESSURE: 228 -4633.18 -276.641 -118.24 -278.099 -4981.2 -38.5906 -134.655 -16.5182 -4312.85 ENERGY: 228 2131.2015 3933.9923 6233.1660 18.9550 -78590.9828 -1396.2637 0.0000 0.0000 0.0000 -67669.9317 0.0000 -67669.9317 -67669.9317 0.0000 -4753.2568 -4642.4105 329585.6008 -4753.2568 -4642.4105 PRESSURE: 229 -4687.61 -270.61 -134.563 -270.61 -5043.5 -39.2084 -134.563 -39.2084 -4315.46 GPRESSURE: 229 -4624.14 -260.58 -131.567 -259.544 -4982.91 -42.1521 -146.036 -23.0291 -4305.03 ENERGY: 229 2113.3802 3899.1995 6229.1730 19.8245 -78585.5245 -1403.1101 0.0000 0.0000 0.0000 -67727.0574 0.0000 -67727.0574 -67727.0574 0.0000 -4682.1906 -4637.3606 329585.6008 -4682.1906 -4637.3606 PRESSURE: 230 -4581.74 -257.939 -181.076 -257.939 -4950.12 -43.9874 -181.076 -43.9874 -4180.91 GPRESSURE: 230 -4604.29 -234.066 -163.075 -227.561 -4998.19 -52.3871 -174.24 -37.4704 -4290.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2156.0435 3900.4485 6224.0253 24.2701 -78574.9474 -1404.4917 0.0000 0.0000 0.0000 -67674.6516 0.0000 -67674.6516 -67674.6516 0.0000 -4570.9226 -4631.0982 329585.6008 -4570.9226 -4631.0982 LINE MINIMIZER BRACKET: DX 0.000439685 0.00087937 DU -57.1257 52.4058 DUDX -193241 -66989.8 186899 PRESSURE: 231 -4656.64 -266.655 -146.099 -266.655 -5013.8 -39.9594 -146.099 -39.9594 -4276.12 GPRESSURE: 231 -4619.17 -252.715 -139.278 -250.31 -4985.55 -44.4855 -152.777 -26.7404 -4301.28 ENERGY: 231 2114.6019 3890.3048 6227.4800 20.5679 -78582.7309 -1405.1226 0.0000 0.0000 0.0000 -67734.8989 0.0000 -67734.8989 -67734.8989 0.0000 -4648.8511 -4635.3311 329585.6008 -4648.8511 -4635.3311 LINE MINIMIZER BRACKET: DX 0.000232686 0.000646684 DU -7.84152 60.2473 DUDX -66989.8 -191.948 186899 LINE MINIMIZER REDUCING GRADIENT FROM 234772 TO 234.772 PRESSURE: 232 -4608.56 -285.014 -131.307 -285.014 -4933.47 -47.7607 -131.307 -47.7607 -4239.52 GPRESSURE: 232 -4629.89 -276.494 -118.51 -271.256 -4969.7 -53.1367 -134.029 -37.2331 -4298.52 ENERGY: 232 2078.8009 3855.4743 6222.8864 19.5705 -78590.0178 -1409.7387 0.0000 0.0000 0.0000 -67823.0244 0.0000 -67823.0244 -67823.0244 0.0000 -4593.8503 -4632.7006 329585.6008 -4593.8503 -4632.7006 PRESSURE: 233 -4569.58 -304.545 -117.524 -304.545 -4865.03 -53.3721 -117.524 -53.3721 -4210.61 GPRESSURE: 233 -4641.72 -302.485 -99.1942 -294.44 -4957.37 -59.8152 -117.07 -45.0395 -4294.51 ENERGY: 233 2069.0520 3836.1235 6219.2319 20.5679 -78597.3704 -1411.3975 0.0000 0.0000 0.0000 -67863.7926 0.0000 -67863.7926 -67863.7926 0.0000 -4548.4097 -4631.2022 329585.6008 -4548.4097 -4631.2022 PRESSURE: 234 -4518.64 -345.687 -94.6507 -345.687 -4762.19 -58.4082 -94.6507 -58.4082 -4172.39 GPRESSURE: 234 -4667.38 -361.597 -66.9624 -347.306 -4940.08 -67.3799 -93.5557 -47.7847 -4276.81 ENERGY: 234 2127.3470 3843.7859 6212.7647 27.4317 -78612.3138 -1403.7082 0.0000 0.0000 0.0000 -67804.6927 0.0000 -67804.6927 -67804.6927 0.0000 -4484.4046 -4628.0931 329585.6008 -4484.4046 -4628.0931 LINE MINIMIZER BRACKET: DX 0.000476459 0.000952918 DU -40.7682 59.0999 DUDX -135246 -36415 162046 PRESSURE: 235 -4557.4 -312.002 -112.79 -312.002 -4842.76 -54.8447 -112.79 -54.8447 -4201.67 GPRESSURE: 235 -4646.24 -312.681 -92.5654 -303.568 -4953.68 -61.7297 -111.491 -47.0069 -4292.42 ENERGY: 235 2072.0246 3832.8903 6217.9709 21.3911 -78600.0991 -1411.1827 0.0000 0.0000 0.0000 -67867.0049 0.0000 -67867.0049 -67867.0049 0.0000 -4533.9435 -4630.7792 329585.6008 -4533.9435 -4630.7792 LINE MINIMIZER BRACKET: DX 0.000176261 0.000776657 DU -3.21231 62.3122 DUDX -36415 -303.76 162046 PRESSURE: 236 -4552.44 -315.338 -110.761 -315.338 -4833.41 -55.4179 -110.761 -55.4179 -4198.06 GPRESSURE: 236 -4648.28 -317.296 -89.7259 -307.704 -4952.13 -62.5066 -109.166 -47.7126 -4291.4 ENERGY: 236 2074.4604 3832.1377 6217.4135 21.8250 -78601.3097 -1410.9333 0.0000 0.0000 0.0000 -67866.4064 0.0000 -67866.4064 -67866.4064 0.0000 -4527.9678 -4630.6028 329585.6008 -4527.9678 -4630.6028 LINE MINIMIZER BRACKET: DX 0.000176261 7.76657e-05 DU -3.21231 0.598493 DUDX -36415 -303.76 15607.4 PRESSURE: 237 -4556.89 -312.338 -112.581 -312.338 -4841.8 -54.9044 -112.581 -54.9044 -4201.3 GPRESSURE: 237 -4646.44 -313.143 -92.2744 -303.983 -4953.51 -61.8097 -111.249 -47.0821 -4292.32 ENERGY: 237 2072.2372 3832.7965 6217.9152 21.4326 -78600.2164 -1411.1621 0.0000 0.0000 0.0000 -67866.9970 0.0000 -67866.9970 -67866.9970 0.0000 -4533.3309 -4630.7573 329585.6008 -4533.3309 -4630.7573 LINE MINIMIZER BRACKET: DX 0.000176261 7.76657e-06 DU -3.21231 0.00793501 DUDX -36415 -303.76 1286.54 PRESSURE: 238 -4557.34 -312.042 -112.765 -312.042 -4842.65 -54.851 -112.765 -54.851 -4201.63 GPRESSURE: 238 -4646.26 -312.735 -92.531 -303.617 -4953.66 -61.7383 -111.462 -47.0151 -4292.41 ENERGY: 238 2072.0486 3832.8793 6217.9645 21.3958 -78600.1119 -1411.1804 0.0000 0.0000 0.0000 -67867.0040 0.0000 -67867.0040 -67867.0040 0.0000 -4533.8723 -4630.7757 329585.6008 -4533.8723 -4630.7757 LINE MINIMIZER BRACKET: DX 0.000176261 8.89953e-07 DU -3.21231 0.000947529 DUDX -36415 -303.76 -121.553 PRESSURE: 239 -4557.4 -312.002 -112.79 -312.002 -4842.76 -54.8447 -112.79 -54.8447 -4201.67 GPRESSURE: 239 -4646.24 -312.681 -92.5654 -303.568 -4953.68 -61.7297 -111.491 -47.0069 -4292.42 ENERGY: 239 2072.0246 3832.8903 6217.9709 21.3911 -78600.0991 -1411.1827 0.0000 0.0000 0.0000 -67867.0049 0.0000 -67867.0049 -67867.0049 0.0000 -4533.9435 -4630.7792 329585.6008 -4533.9435 -4630.7792 LINE MINIMIZER REDUCING GRADIENT FROM 192382 TO 192.382 PRESSURE: 240 -4639.77 -306.098 -116.691 -306.098 -4937.13 -50.1021 -116.691 -50.1021 -4299.19 GPRESSURE: 240 -4665.12 -310.165 -101.685 -295.904 -4984.86 -48.7219 -119.159 -39.8345 -4324.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2072.2833 3820.8081 6213.9415 21.8137 -78656.8980 -1411.0223 0.0000 0.0000 0.0000 -67939.0737 0.0000 -67939.0737 -67939.0737 0.0000 -4625.3613 -4658.1784 329585.6008 -4625.3613 -4658.1784 PRESSURE: 241 -4729.23 -298.782 -121.024 -298.782 -5037.89 -44.9458 -121.024 -44.9458 -4403.21 GPRESSURE: 241 -4685.29 -307.097 -111.127 -287.614 -5016.42 -35.4036 -127.572 -31.6316 -4357.05 ENERGY: 241 2089.7195 3817.6081 6210.2063 22.7702 -78713.8700 -1408.8825 0.0000 0.0000 0.0000 -67982.4483 0.0000 -67982.4483 -67982.4483 0.0000 -4723.4450 -4686.2541 329585.6008 -4723.4450 -4686.2541 PRESSURE: 242 -4929.65 -280.129 -130.98 -280.129 -5258.87 -33.457 -130.98 -33.457 -4629.94 GPRESSURE: 242 -4729.45 -299.786 -131.013 -269.689 -5080.75 -7.80036 -147.372 -11.2793 -4421.71 ENERGY: 242 2177.1568 3838.0945 6203.6373 26.6186 -78828.4424 -1398.2930 0.0000 0.0000 0.0000 -67981.2282 0.0000 -67981.2282 -67981.2282 0.0000 -4939.4863 -4743.9716 329585.6008 -4939.4863 -4743.9716 LINE MINIMIZER BRACKET: DX 0.000448287 0.000896574 DU -43.3746 1.22012 DUDX -128966 -64506.9 67930.6 PRESSURE: 243 -4823.76 -290.317 -125.668 -290.317 -5142.9 -39.5651 -125.668 -39.5651 -4511.16 GPRESSURE: 243 -4706.27 -303.689 -120.681 -279.03 -5047.79 -22.1073 -136.68 -22.4626 -4388.85 ENERGY: 243 2123.6909 3823.1442 6206.8379 24.2986 -78769.8593 -1404.7856 0.0000 0.0000 0.0000 -67996.6733 0.0000 -67996.6733 -67996.6733 0.0000 -4825.9388 -4714.3048 329585.6008 -4825.9388 -4714.3048 LINE MINIMIZER BRACKET: DX 0.000439025 0.000457549 DU -14.225 15.4451 DUDX -64506.9 -281.742 67930.6 PRESSURE: 244 -4834.04 -289.385 -126.19 -289.385 -5154.19 -38.9605 -126.19 -38.9605 -4522.78 GPRESSURE: 244 -4708.56 -303.337 -121.708 -278.138 -5051.06 -20.6821 -137.703 -21.4079 -4392.19 ENERGY: 244 2128.2034 3824.2168 6206.5035 24.4952 -78775.7218 -1404.2406 0.0000 0.0000 0.0000 -67996.5434 0.0000 -67996.5434 -67996.5434 0.0000 -4837.0035 -4717.2721 329585.6008 -4837.0035 -4717.2721 LINE MINIMIZER BRACKET: DX 0.000439025 4.57549e-05 DU -14.225 0.129891 DUDX -64506.9 -281.742 6478.35 PRESSURE: 245 -4824.79 -290.222 -125.72 -290.222 -5144.04 -39.5059 -125.72 -39.5059 -4512.32 GPRESSURE: 245 -4706.51 -303.653 -120.784 -278.939 -5048.13 -21.966 -136.783 -22.3588 -4389.19 ENERGY: 245 2124.1339 3823.2472 6206.8044 24.3179 -78770.4514 -1404.7322 0.0000 0.0000 0.0000 -67996.6802 0.0000 -67996.6802 -67996.6802 0.0000 -4827.0491 -4714.6080 329585.6008 -4827.0491 -4714.6080 LINE MINIMIZER BRACKET: DX 4.57549e-06 4.11794e-05 DU -0.0068836 0.136774 DUDX -281.742 393.665 6478.35 PRESSURE: 246 -4824.68 -290.231 -125.716 -290.231 -5143.91 -39.5144 -125.716 -39.5144 -4512.19 GPRESSURE: 246 -4706.48 -303.655 -120.774 -278.947 -5048.08 -21.9829 -136.773 -22.3721 -4389.15 ENERGY: 246 2124.0879 3823.2365 6206.8078 24.3159 -78770.3844 -1404.7377 0.0000 0.0000 0.0000 -67996.6740 0.0000 -67996.6740 -67996.6740 0.0000 -4826.9274 -4714.5703 329585.6008 -4826.9274 -4714.5703 LINE MINIMIZER BRACKET: DX 4.74474e-07 4.11794e-05 DU -0.00621245 0.136774 DUDX 323.623 393.665 6478.35 PRESSURE: 247 -4824.79 -290.222 -125.72 -290.222 -5144.04 -39.5059 -125.72 -39.5059 -4512.32 GPRESSURE: 247 -4706.51 -303.653 -120.784 -278.939 -5048.13 -21.966 -136.783 -22.3588 -4389.19 ENERGY: 247 2124.1339 3823.2472 6206.8044 24.3179 -78770.4514 -1404.7322 0.0000 0.0000 0.0000 -67996.6802 0.0000 -67996.6802 -67996.6802 0.0000 -4827.0491 -4714.6080 329585.6008 -4827.0491 -4714.6080 LINE MINIMIZER REDUCING GRADIENT FROM 244250 TO 244.25 PRESSURE: 248 -4875.44 -306.077 -120.953 -306.077 -5171.2 -50.8145 -120.953 -50.8145 -4554.06 GPRESSURE: 248 -4722.07 -317.076 -117.749 -288.942 -5039.18 -28.329 -128.462 -33.1105 -4412.46 ENERGY: 248 2120.7308 3816.0543 6202.1719 22.9725 -78825.0872 -1404.7542 0.0000 0.0000 0.0000 -68067.9119 0.0000 -68067.9119 -68067.9119 0.0000 -4866.8975 -4724.5727 329585.6008 -4866.8975 -4724.5727 PRESSURE: 249 -4932.72 -320.853 -116.766 -320.853 -5208.16 -61.7064 -116.766 -61.7064 -4603.5 GPRESSURE: 249 -4738.01 -329.604 -115.422 -297.749 -5033.54 -34.1935 -120.865 -42.9438 -4436.53 ENERGY: 249 2139.0750 3817.6965 6197.7906 22.1069 -78879.9350 -1402.6828 0.0000 0.0000 0.0000 -68105.9489 0.0000 -68105.9489 -68105.9489 0.0000 -4914.7959 -4736.0293 329585.6008 -4914.7959 -4736.0293 PRESSURE: 250 -5067.15 -346.675 -109.773 -346.675 -5311.17 -82.3751 -109.773 -82.3751 -4725.73 GPRESSURE: 250 -4770.81 -351.501 -112.447 -311.387 -5031.9 -44.5671 -107.498 -60.1503 -4487.29 TIMING: 250 CPU: 38.5078, 0.149476/step Wall: 38.5078, 0.149476/step, 0.155704 hours remaining, 2577.585938 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 2241.7684 3846.9545 6189.8466 21.4933 -78990.1900 -1392.2201 0.0000 0.0000 0.0000 -68082.3473 0.0000 -68082.3473 -68082.3473 0.0000 -5034.6823 -4763.3350 329585.6008 -5034.6823 -4763.3350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 0.000359717 0.000719434 DU -38.037 23.6015 DUDX -151889 -59565.8 125235 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 0.005 seconds, 2579.336 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, 2580.301 MB of memory in use PRESSURE: 251 -4973.17 -329.767 -114.356 -329.767 -5237.18 -68.4932 -114.356 -68.4932 -4639.46 GPRESSURE: 251 -4748.46 -337.173 -114.268 -302.763 -5031.65 -37.699 -116.338 -48.7972 -4452.46 ENERGY: 251 2162.5282 3823.3815 6195.1053 21.7631 -78915.3969 -1400.2363 0.0000 0.0000 0.0000 -68112.8551 0.0000 -68112.8551 -68112.8551 0.0000 -4949.9367 -4744.1884 329585.6008 -4949.9367 -4744.1884 LINE MINIMIZER BRACKET: DX 0.000231964 0.00048747 DU -6.90619 30.5077 DUDX -59565.8 -14.2246 125235 LINE MINIMIZER REDUCING GRADIENT FROM 239832 TO 239.832 PRESSURE: 252 -4921.36 -323.627 -113.967 -323.627 -5186.22 -61.7357 -113.967 -61.7357 -4608.48 GPRESSURE: 252 -4757.57 -332.134 -109.273 -295.402 -5039.56 -35.4842 -110.498 -47.1041 -4474.25 ENERGY: 252 2131.6207 3811.2043 6190.2958 21.6602 -78938.0318 -1402.1793 0.0000 0.0000 0.0000 -68185.4301 0.0000 -68185.4301 -68185.4301 0.0000 -4905.3526 -4757.1282 329585.6008 -4905.3526 -4757.1282 PRESSURE: 253 -4876.71 -316.543 -113.948 -316.543 -5142.57 -55.3147 -113.948 -55.3147 -4583.6 GPRESSURE: 253 -4766.86 -326.8 -104.78 -287.763 -5048.12 -32.9992 -105.564 -44.4081 -4494.54 ENERGY: 253 2114.6362 3806.3640 6185.8209 21.8967 -78960.8519 -1401.7208 0.0000 0.0000 0.0000 -68233.8548 0.0000 -68233.8548 -68233.8548 0.0000 -4867.6261 -4769.8388 329585.6008 -4867.6261 -4769.8388 PRESSURE: 254 -4809.16 -298.922 -115.038 -298.922 -5077.41 -43.5398 -115.038 -43.5398 -4552.67 GPRESSURE: 254 -4786.38 -314.203 -97.1026 -270.726 -5067.71 -27.5779 -97.6866 -37.0915 -4531.74 ENERGY: 254 2122.6981 3818.6547 6177.8648 23.3122 -79006.9363 -1394.1144 0.0000 0.0000 0.0000 -68258.5209 0.0000 -68258.5209 -68258.5209 0.0000 -4813.0787 -4795.2802 329585.6008 -4813.0787 -4795.2802 PRESSURE: 255 -4762.26 -248.957 -120.533 -248.957 -5035.96 -25.2591 -120.533 -25.2591 -4569.85 GPRESSURE: 255 -4830.4 -279.094 -85.4136 -227.562 -5118.69 -17.4037 -86.5021 -19.4916 -4597.43 ENERGY: 255 2309.6424 3930.6833 6165.8444 29.5498 -79101.3819 -1353.2591 0.0000 0.0000 0.0000 -68018.9211 0.0000 -68018.9211 -68018.9211 0.0000 -4789.3568 -4848.8410 329585.6008 -4789.3568 -4848.8410 LINE MINIMIZER BRACKET: DX 0.000706426 0.00141285 DU -24.6661 239.6 DUDX -103023 32902.6 307174 PRESSURE: 256 -4822.84 -303.632 -114.655 -303.632 -5090.53 -46.2517 -114.655 -46.2517 -4557.76 GPRESSURE: 256 -4781.47 -317.522 -98.832 -275.101 -5062.67 -28.9145 -99.4088 -39.0357 -4523.01 ENERGY: 256 2115.5702 3812.9858 6179.6739 22.8584 -78995.6897 -1396.7538 0.0000 0.0000 0.0000 -68261.3552 0.0000 -68261.3552 -68261.3552 0.0000 -4823.7107 -4789.0494 329585.6008 -4823.7107 -4789.0494 LINE MINIMIZER BRACKET: DX 0.000535065 0.000171361 DU -27.5004 2.83425 DUDX -103023 -67.5854 32902.6 LINE MINIMIZER REDUCING GRADIENT FROM 217356 TO 217.356 PRESSURE: 257 -4756.54 -305.847 -124.18 -305.847 -5013.51 -45.9011 -124.18 -45.9011 -4507.43 GPRESSURE: 257 -4786.92 -322.238 -114.754 -280.466 -5052.97 -32.2862 -108.666 -43.1104 -4505.67 ENERGY: 257 2083.9151 3806.1240 6171.0263 21.6259 -79060.7746 -1393.9877 0.0000 0.0000 0.0000 -68372.0710 0.0000 -68372.0710 -68372.0710 0.0000 -4759.1610 -4781.8543 329585.6008 -4759.1610 -4781.8543 PRESSURE: 258 -4715.92 -305.684 -137.454 -305.684 -4960.96 -45.5728 -137.454 -45.5728 -4483.87 GPRESSURE: 258 -4795.32 -324.602 -134.256 -283.735 -5045.49 -34.665 -121.615 -45.6153 -4490.96 ENERGY: 258 2105.6422 3818.8163 6163.6448 21.5802 -79126.6670 -1384.6442 0.0000 0.0000 0.0000 -68401.6278 0.0000 -68401.6278 -68401.6278 0.0000 -4720.2466 -4777.2544 329585.6008 -4720.2466 -4777.2544 PRESSURE: 259 -4711.97 -297.745 -174.506 -297.745 -4928.95 -45.2496 -174.506 -45.2496 -4517.19 GPRESSURE: 259 -4821.05 -321.476 -183.926 -283.59 -5037.36 -36.8688 -158.399 -46.1763 -4469.13 ENERGY: 259 2309.5301 3903.2319 6152.6114 25.5974 -79261.0076 -1346.0746 0.0000 0.0000 0.0000 -68216.1115 0.0000 -68216.1115 -68216.1115 0.0000 -4719.3708 -4775.8439 329585.6008 -4719.3708 -4775.8439 LINE MINIMIZER BRACKET: DX 0.000696242 0.00139248 DU -29.5568 185.516 DUDX -100841 15799.9 251257 PRESSURE: 260 -4719.99 -305.843 -135.479 -305.843 -4966.71 -45.6213 -135.479 -45.6213 -4485.52 GPRESSURE: 260 -4794.07 -324.421 -131.442 -283.414 -5046.42 -34.4046 -119.681 -45.3695 -4492.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2099.5669 3815.9454 6164.5720 21.5127 -79117.7290 -1386.2953 0.0000 0.0000 0.0000 -68402.4274 0.0000 -68402.4274 -68402.4274 0.0000 -4724.0735 -4777.7765 329585.6008 -4724.0735 -4777.7765 LINE MINIMIZER BRACKET: DX 0.000601819 9.44225e-05 DU -30.3564 0.799598 DUDX -100841 -41.7883 15799.9 LINE MINIMIZER REDUCING GRADIENT FROM 283163 TO 283.163 PRESSURE: 261 -4809.84 -289.149 -129.391 -289.149 -5029.95 -50.8004 -129.391 -50.8004 -4494.1 GPRESSURE: 261 -4824.37 -308.489 -145.128 -266.65 -5047.75 -43.7848 -117.757 -50.4627 -4449.94 ENERGY: 261 2100.0441 3815.8700 6155.6177 22.6116 -79240.6731 -1376.1466 0.0000 0.0000 0.0000 -68522.6763 0.0000 -68522.6763 -68522.6763 0.0000 -4777.9632 -4774.0174 329585.6008 -4777.9632 -4774.0174 PRESSURE: 262 -4926.29 -270.333 -125.963 -270.333 -5126.17 -54.7327 -125.963 -54.7327 -4535 GPRESSURE: 262 -4853.17 -291.543 -159.634 -248.686 -5054.07 -52.3761 -116.951 -54.3926 -4411.85 ENERGY: 262 2154.6549 3838.9644 6148.0332 24.9596 -79364.6237 -1358.4041 0.0000 0.0000 0.0000 -68556.4157 0.0000 -68556.4157 -68556.4157 0.0000 -4862.4858 -4773.0291 329585.6008 -4862.4858 -4773.0291 PRESSURE: 263 -5239 -225.881 -125.721 -225.881 -5416.18 -59.5239 -125.721 -59.5239 -4715.67 GPRESSURE: 263 -4907.28 -254.207 -190.506 -209.413 -5080.13 -67.7989 -117.948 -59.2078 -4351.6 ENERGY: 263 2420.7856 3957.0413 6137.2619 33.7742 -79615.8229 -1300.4071 0.0000 0.0000 0.0000 -68367.3670 0.0000 -68367.3670 -68367.3670 0.0000 -5123.6172 -4779.6697 329585.6008 -5123.6172 -4779.6697 LINE MINIMIZER BRACKET: DX 0.000578836 0.00115767 DU -33.7394 189.049 DUDX -132877 15850.8 310728 PRESSURE: 264 -4912.64 -272.436 -126.204 -272.436 -5114.34 -54.3426 -126.204 -54.3426 -4529.03 GPRESSURE: 264 -4850.22 -293.391 -158.037 -250.65 -5053.19 -51.4657 -116.981 -54.0018 -4415.63 ENERGY: 264 2146.2763 3835.3716 6148.7758 24.6470 -79351.3382 -1360.6586 0.0000 0.0000 0.0000 -68556.9261 0.0000 -68556.9261 -68556.9261 0.0000 -4852.0020 -4773.0129 329585.6008 -4852.0020 -4773.0129 LINE MINIMIZER BRACKET: DX 0.000516959 6.1877e-05 DU -34.2497 0.510304 DUDX -132877 10.7902 15850.8 LINE MINIMIZER REDUCING GRADIENT FROM 257417 TO 257.417 PRESSURE: 265 -4957.1 -273.813 -113.784 -273.813 -5143.49 -52.2581 -113.784 -52.2581 -4584.42 GPRESSURE: 265 -4847.37 -297.711 -145.774 -254.098 -5038.23 -54.1747 -101.695 -46.7461 -4439.64 ENERGY: 265 2134.5499 3826.1698 6141.3427 24.2203 -79463.7097 -1334.3106 0.0000 0.0000 0.0000 -68671.7376 0.0000 -68671.7376 -68671.7376 0.0000 -4895.0026 -4775.0781 329585.6008 -4895.0026 -4775.0781 PRESSURE: 266 -5029.92 -272.163 -102.671 -272.163 -5197.44 -51.0837 -102.671 -51.0837 -4671.71 GPRESSURE: 266 -4847.26 -300.601 -133.832 -255.681 -5022.32 -57.6691 -86.5103 -40.2967 -4469.97 ENERGY: 266 2169.8891 3839.2524 6135.0607 24.7253 -79577.2811 -1301.4764 0.0000 0.0000 0.0000 -68709.8302 0.0000 -68709.8302 -68709.8302 0.0000 -4966.3564 -4779.8505 329585.6008 -4966.3564 -4779.8505 PRESSURE: 267 -5256.89 -260.604 -83.4361 -260.604 -5380.08 -51.5005 -83.4361 -51.5005 -4940.35 GPRESSURE: 267 -4851.52 -302.792 -110.523 -253.788 -4988.04 -67.6409 -55.6918 -30.5992 -4547.74 ENERGY: 267 2377.1362 3934.4596 6125.8664 29.2879 -79807.6624 -1215.2572 0.0000 0.0000 0.0000 -68556.1695 0.0000 -68556.1695 -68556.1695 0.0000 -5192.4391 -4795.7701 329585.6008 -5192.4391 -4795.7701 LINE MINIMIZER BRACKET: DX 0.000595394 0.00119079 DU -38.0926 153.661 DUDX -128137 426.438 257986 PRESSURE: 268 -5021.36 -272.438 -103.733 -272.438 -5190.87 -51.1373 -103.733 -51.1373 -4661.53 GPRESSURE: 268 -4847.15 -300.351 -135.014 -255.58 -5023.89 -57.2553 -88.0308 -40.8776 -4466.64 ENERGY: 268 2164.2726 3836.9235 6135.6389 24.6293 -79565.8425 -1305.0571 0.0000 0.0000 0.0000 -68709.4353 0.0000 -68709.4353 -68709.4353 0.0000 -4957.9203 -4779.2260 329585.6008 -4957.9203 -4779.2260 LINE MINIMIZER BRACKET: DX 5.95394e-05 0.00119079 DU -0.394867 153.661 DUDX -12414.3 426.438 257986 PRESSURE: 269 -5029.03 -272.191 -102.779 -272.191 -5196.76 -51.0887 -102.779 -51.0887 -4670.66 GPRESSURE: 269 -4847.22 -300.576 -133.953 -255.671 -5022.47 -57.6277 -86.665 -40.3541 -4469.62 ENERGY: 269 2169.3068 3839.0092 6135.1180 24.7152 -79576.1247 -1301.8375 0.0000 0.0000 0.0000 -68709.8130 0.0000 -68709.8130 -68709.8130 0.0000 -4965.4860 -4779.7723 329585.6008 -4965.4860 -4779.7723 LINE MINIMIZER BRACKET: DX 5.95394e-06 0.00119079 DU -0.0171394 153.661 DUDX -857.693 426.438 257986 PRESSURE: 270 -5029.83 -272.166 -102.682 -272.166 -5197.37 -51.0819 -102.682 -51.0819 -4671.61 GPRESSURE: 270 -4847.25 -300.599 -133.843 -255.681 -5022.33 -57.6624 -86.5255 -40.3 -4469.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2169.8306 3839.2280 6135.0664 24.7242 -79577.1652 -1301.5126 0.0000 0.0000 0.0000 -68709.8286 0.0000 -68709.8286 -68709.8286 0.0000 -4966.2690 -4779.8423 329585.6008 -4966.2690 -4779.8423 LINE MINIMIZER BRACKET: DX 5.95394e-07 0.00119079 DU -0.00159715 153.661 DUDX 298.071 426.438 257986 PRESSURE: 271 -5029.92 -272.163 -102.671 -272.163 -5197.44 -51.0837 -102.671 -51.0837 -4671.71 GPRESSURE: 271 -4847.26 -300.601 -133.832 -255.681 -5022.32 -57.6691 -86.5103 -40.2967 -4469.97 ENERGY: 271 2169.8891 3839.2524 6135.0607 24.7253 -79577.2811 -1301.4764 0.0000 0.0000 0.0000 -68709.8302 0.0000 -68709.8302 -68709.8302 0.0000 -4966.3564 -4779.8505 329585.6008 -4966.3564 -4779.8505 LINE MINIMIZER REDUCING GRADIENT FROM 264908 TO 264.908 PRESSURE: 272 -4972.46 -264.783 -90.9051 -264.783 -5143.18 -35.4217 -90.9051 -35.4217 -4536.65 GPRESSURE: 272 -4867.27 -292.941 -118.606 -252.377 -5046.29 -38.4028 -73.7737 -20.8781 -4410.78 ENERGY: 272 2139.3045 3804.3794 6127.4991 23.0582 -79644.2800 -1270.6661 0.0000 0.0000 0.0000 -68820.7050 0.0000 -68820.7050 -68820.7050 0.0000 -4884.0986 -4774.7811 329585.6008 -4884.0986 -4774.7811 PRESSURE: 273 -4940.72 -255.81 -81.8883 -255.81 -5118.39 -19.3625 -81.8883 -19.3625 -4432.24 GPRESSURE: 273 -4888.51 -283.626 -105.538 -247.63 -5074.2 -17.4873 -63.7225 0.46682 -4357.57 ENERGY: 273 2157.0791 3788.7952 6120.8735 22.7552 -79712.4925 -1234.0959 0.0000 0.0000 0.0000 -68857.0854 0.0000 -68857.0854 -68857.0854 0.0000 -4830.4529 -4773.4261 329585.6008 -4830.4529 -4773.4261 PRESSURE: 274 -4954.05 -232.8 -71.8425 -232.8 -5155.43 13.913 -71.8425 13.913 -4315.31 GPRESSURE: 274 -4934.9 -260.315 -85.2355 -233.952 -5140.55 29.1721 -51.3038 48.7712 -4268.5 ENERGY: 274 2336.6603 3816.3382 6110.3081 25.6702 -79852.1843 -1143.3171 0.0000 0.0000 0.0000 -68706.5245 0.0000 -68706.5245 -68706.5245 0.0000 -4808.2612 -4781.3162 329585.6008 -4808.2612 -4781.3162 LINE MINIMIZER BRACKET: DX 0.0005599 0.0011198 DU -36.3804 150.561 DUDX -131453 1600.77 267546 PRESSURE: 275 -4942.76 -256.809 -82.6563 -256.809 -5119.58 -21.0008 -82.6563 -21.0008 -4441.29 GPRESSURE: 275 -4886.35 -284.658 -106.741 -248.195 -5071.26 -19.668 -64.5971 -1.76958 -4362.61 ENERGY: 275 2153.1329 3789.4793 6121.4951 22.7288 -79705.6275 -1238.0132 0.0000 0.0000 0.0000 -68856.8044 0.0000 -68856.8044 -68856.8044 0.0000 -4834.5435 -4773.4069 329585.6008 -4834.5435 -4773.4069 LINE MINIMIZER BRACKET: DX 5.599e-05 0.0011198 DU -0.280948 150.561 DUDX -11693.2 1600.77 267546 PRESSURE: 276 -4940.95 -255.941 -81.9763 -255.941 -5118.53 -19.5569 -81.9763 -19.5569 -4433.3 GPRESSURE: 276 -4888.25 -283.761 -105.679 -247.709 -5073.85 -17.7477 -63.8232 0.198084 -4358.16 ENERGY: 276 2156.5763 3788.8675 6120.9482 22.7514 -79711.6593 -1234.5727 0.0000 0.0000 0.0000 -68857.0886 0.0000 -68857.0886 -68857.0886 0.0000 -4830.9297 -4773.4191 329585.6008 -4830.9297 -4773.4191 LINE MINIMIZER BRACKET: DX 4.92191e-05 6.77086e-06 DU -0.284117 0.00316955 DUDX -11693.2 -6.78994 1600.77 LINE MINIMIZER REDUCING GRADIENT FROM 256072 TO 256.072 PRESSURE: 277 -4889.58 -253.75 -94.3687 -253.75 -5038.77 -7.83834 -94.3687 -7.83834 -4395.48 GPRESSURE: 277 -4898.91 -282.44 -109.883 -250.977 -5052.2 -7.42002 -76.0026 8.1404 -4379.86 ENERGY: 277 2122.1211 3759.0166 6112.9142 21.9329 -79788.0329 -1195.7840 0.0000 0.0000 0.0000 -68967.8320 0.0000 -68967.8320 -68967.8320 0.0000 -4774.6089 -4776.9896 329585.6008 -4774.6089 -4776.9896 PRESSURE: 278 -4862.32 -250.8 -106.916 -250.8 -4985.64 5.21628 -106.916 5.21628 -4384.18 GPRESSURE: 278 -4910.45 -279.791 -113.904 -253.146 -5034.1 4.73109 -88.3053 18.2319 -4405.92 ENERGY: 278 2125.1853 3746.9434 6105.7182 21.6737 -79865.6093 -1152.0119 0.0000 0.0000 0.0000 -69018.1006 0.0000 -69018.1006 -69018.1006 0.0000 -4744.0466 -4783.4931 329585.6008 -4744.0466 -4783.4931 PRESSURE: 279 -4880.17 -242.665 -132.3 -242.665 -4958.42 35.6676 -132.3 35.6676 -4440.03 GPRESSURE: 279 -4935.7 -270.544 -121.112 -254.15 -5007.58 35.1396 -113.117 45.3019 -4470.26 ENERGY: 279 2243.6991 3775.8863 6093.9899 23.1087 -80024.3051 -1048.7722 0.0000 0.0000 0.0000 -68936.3933 0.0000 -68936.3933 -68936.3933 0.0000 -4759.5411 -4804.5142 329585.6008 -4759.5411 -4804.5142 LINE MINIMIZER BRACKET: DX 0.000550263 0.00110053 DU -50.2686 81.7073 DUDX -146222 -36236.7 185367 PRESSURE: 280 -4858.62 -249.678 -110.997 -249.678 -4973.86 9.83502 -110.997 9.83502 -4386.2 GPRESSURE: 280 -4914.41 -278.651 -115.112 -253.625 -5028.78 9.17791 -92.3021 22.0585 -4415.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2134.3453 3746.8479 6103.5472 21.7218 -79891.2692 -1136.5442 0.0000 0.0000 0.0000 -69021.3512 0.0000 -69021.3512 -69021.3512 0.0000 -4739.5584 -4786.1917 329585.6008 -4739.5584 -4786.1917 LINE MINIMIZER BRACKET: DX 0.000180482 0.000920045 DU -3.25058 84.9579 DUDX -36236.7 -80.1832 185367 LINE MINIMIZER REDUCING GRADIENT FROM 280986 TO 280.986 PRESSURE: 281 -4934.68 -238.855 -100.179 -238.855 -5076.04 23.4474 -100.179 23.4474 -4447.31 GPRESSURE: 281 -4913.38 -273.47 -102.284 -250.064 -5058.7 20.8229 -87.6125 38.007 -4423.51 ENERGY: 281 2133.1494 3734.6699 6094.7215 20.8482 -80020.6534 -1096.8532 0.0000 0.0000 0.0000 -69134.1175 0.0000 -69134.1175 -69134.1175 0.0000 -4819.3432 -4798.5323 329585.6008 -4819.3432 -4798.5323 PRESSURE: 282 -5034.97 -226.952 -88.5138 -226.952 -5205.06 37.1905 -88.5138 37.1905 -4535.5 GPRESSURE: 282 -4911.34 -267.168 -88.5248 -245.417 -5092.35 32.5244 -82.0233 54.4023 -4433.73 ENERGY: 282 2171.0238 3738.3850 6086.6704 20.5790 -80151.3240 -1051.5390 0.0000 0.0000 0.0000 -69186.2048 0.0000 -69186.2048 -69186.2048 0.0000 -4925.1783 -4812.4736 329585.6008 -4925.1783 -4812.4736 PRESSURE: 283 -5308.73 -200.555 -61.9903 -200.555 -5543.22 65.4971 -61.9903 65.4971 -4791.51 GPRESSURE: 283 -4903.84 -251.84 -57.2858 -233.627 -5169.85 56.3495 -67.5036 89.3321 -4458.97 ENERGY: 283 2367.3890 3793.3222 6073.0399 21.7068 -80416.3881 -943.1801 0.0000 0.0000 0.0000 -69104.1103 0.0000 -69104.1103 -69104.1103 0.0000 -5214.4850 -4844.2206 329585.6008 -5214.4850 -4844.2206 LINE MINIMIZER BRACKET: DX 0.000507687 0.00101537 DU -52.0874 82.0946 DUDX -162530 -42230.4 205164 PRESSURE: 284 -5075.03 -222.61 -84.2596 -222.61 -5255.52 41.985 -84.2596 41.985 -4571.74 GPRESSURE: 284 -4910.44 -264.741 -83.5188 -243.568 -5104.74 36.5926 -79.8438 60.2027 -4437.47 ENERGY: 284 2193.1689 3743.3141 6084.0946 20.6185 -80196.4100 -1034.6637 0.0000 0.0000 0.0000 -69189.8775 0.0000 -69189.8775 -69189.8775 0.0000 -4967.4310 -4817.5490 329585.6008 -4967.4310 -4817.5490 LINE MINIMIZER BRACKET: DX 0.000174192 0.000841183 DU -3.6727 85.7673 DUDX -42230.4 -474.666 205164 PRESSURE: 285 -5095.39 -220.49 -82.2309 -220.49 -5280.96 44.2661 -82.2309 44.2661 -4590.43 GPRESSURE: 285 -4909.94 -263.54 -81.1227 -242.653 -5110.81 38.5198 -78.8135 62.9869 -4439.41 ENERGY: 285 2205.5553 3746.3620 6082.8856 20.6610 -80218.2323 -1026.2667 0.0000 0.0000 0.0000 -69189.0351 0.0000 -69189.0351 -69189.0351 0.0000 -4988.9241 -4820.0522 329585.6008 -4988.9241 -4820.0522 LINE MINIMIZER BRACKET: DX 0.000174192 8.41183e-05 DU -3.6727 0.842434 DUDX -42230.4 -474.666 19785.1 PRESSURE: 286 -5077.03 -222.409 -84.0534 -222.409 -5258 42.2083 -84.0534 42.2083 -4573.57 GPRESSURE: 286 -4910.39 -264.631 -83.2764 -243.487 -5105.3 36.7812 -79.7365 60.4751 -4437.66 ENERGY: 286 2194.3578 3743.5993 6083.9726 20.6221 -80198.5779 -1033.8313 0.0000 0.0000 0.0000 -69189.8573 0.0000 -69189.8573 -69189.8573 0.0000 -4969.5334 -4817.7825 329585.6008 -4969.5334 -4817.7825 LINE MINIMIZER BRACKET: DX 0.000174192 8.41183e-06 DU -3.6727 0.020194 DUDX -42230.4 -474.666 1548.39 PRESSURE: 287 -5075.23 -222.594 -84.236 -222.594 -5255.77 42.0083 -84.236 42.0083 -4571.92 GPRESSURE: 287 -4910.43 -264.733 -83.4916 -243.563 -5104.79 36.6123 -79.8302 60.2309 -4437.49 ENERGY: 287 2193.2873 3743.3424 6084.0824 20.6189 -80196.6243 -1034.5805 0.0000 0.0000 0.0000 -69189.8739 0.0000 -69189.8739 -69189.8739 0.0000 -4967.6381 -4817.5697 329585.6008 -4967.6381 -4817.5697 LINE MINIMIZER BRACKET: DX 0.000174192 8.41183e-07 DU -3.6727 0.00365655 DUDX -42230.4 -474.666 -272.307 PRESSURE: 288 -5075.03 -222.61 -84.2596 -222.61 -5255.52 41.985 -84.2596 41.985 -4571.74 GPRESSURE: 288 -4910.44 -264.741 -83.5188 -243.568 -5104.74 36.5926 -79.8438 60.2027 -4437.47 ENERGY: 288 2193.1689 3743.3141 6084.0946 20.6185 -80196.4100 -1034.6637 0.0000 0.0000 0.0000 -69189.8775 0.0000 -69189.8775 -69189.8775 0.0000 -4967.4310 -4817.5490 329585.6008 -4967.4310 -4817.5490 LINE MINIMIZER REDUCING GRADIENT FROM 271627 TO 271.627 PRESSURE: 289 -5106.12 -227.225 -76.5182 -227.225 -5264.98 49.8734 -76.5182 49.8734 -4570.87 GPRESSURE: 289 -4894.87 -259.705 -74.785 -246.422 -5069.77 41.2002 -81.1397 63.6862 -4399.49 ENERGY: 289 2190.0273 3736.3813 6075.5086 19.8765 -80319.7444 -995.4062 0.0000 0.0000 0.0000 -69293.3569 0.0000 -69293.3569 -69293.3569 0.0000 -4980.6597 -4788.0437 329585.6008 -4980.6597 -4788.0437 PRESSURE: 290 -5162.38 -230.536 -69.1109 -230.536 -5302.05 57.6321 -69.1109 57.6321 -4594.78 GPRESSURE: 290 -4879.46 -253.606 -65.7766 -247.969 -5039.36 45.1613 -82.2356 67.4358 -4364.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2230.2438 3746.4609 6068.0856 20.1420 -80444.5341 -950.3592 0.0000 0.0000 0.0000 -69329.9609 0.0000 -69329.9609 -69329.9609 0.0000 -5019.7359 -4761.1211 329585.6008 -5019.7359 -4761.1211 PRESSURE: 291 -5352.18 -233.419 -55.0634 -233.419 -5458.68 73.915 -55.0634 73.915 -4715.52 GPRESSURE: 291 -4850.6 -237.894 -47.0296 -247.221 -4991.17 52.2109 -83.285 77.1707 -4302.38 ENERGY: 291 2444.1367 3816.8635 6056.9110 23.0869 -80698.6419 -842.3239 0.0000 0.0000 0.0000 -69199.9676 0.0000 -69199.9676 -69199.9676 0.0000 -5175.4592 -4714.7171 329585.6008 -5175.4592 -4714.7171 LINE MINIMIZER BRACKET: DX 0.000503796 0.00100759 DU -36.604 129.993 DUDX -139393 -6006.53 265468 PRESSURE: 292 -5176.85 -231.052 -67.5991 -231.052 -5312.88 59.2208 -67.5991 59.2208 -4602.59 GPRESSURE: 292 -4876.59 -252.263 -63.8755 -248.133 -5033.92 45.9314 -82.3531 68.2753 -4357.96 ENERGY: 292 2243.5595 3750.5025 6066.7478 20.3011 -80469.7670 -940.6464 0.0000 0.0000 0.0000 -69329.3027 0.0000 -69329.3027 -69329.3027 0.0000 -5030.7704 -4756.1571 329585.6008 -5030.7704 -4756.1571 LINE MINIMIZER BRACKET: DX 0.000503796 0.000100759 DU -36.604 0.65824 DUDX -139393 -6006.53 20837.2 PRESSURE: 293 -5165.77 -230.673 -68.7395 -230.673 -5304.56 58.0233 -68.7395 58.0233 -4596.6 GPRESSURE: 293 -4878.79 -253.296 -65.3127 -248.022 -5038.06 45.3572 -82.2561 67.6453 -4362.99 ENERGY: 293 2233.2719 3747.3677 6067.7607 20.1771 -80450.5922 -948.0545 0.0000 0.0000 0.0000 -69330.0694 0.0000 -69330.0694 -69330.0694 0.0000 -5022.3079 -4759.9468 329585.6008 -5022.3079 -4759.9468 LINE MINIMIZER BRACKET: DX 2.41326e-05 7.66266e-05 DU -0.108453 0.766693 DUDX -6006.53 417.271 20837.2 PRESSURE: 294 -5165.43 -230.661 -68.7903 -230.661 -5304.31 57.9831 -68.7903 57.9831 -4596.42 GPRESSURE: 294 -4878.87 -253.328 -65.3727 -248.018 -5038.2 45.3371 -82.268 67.6236 -4363.15 ENERGY: 294 2232.9645 3747.2753 6067.7930 20.1735 -80449.9927 -948.2855 0.0000 0.0000 0.0000 -69330.0719 0.0000 -69330.0719 -69330.0719 0.0000 -5022.0556 -4760.0718 329585.6008 -5022.0556 -4760.0718 LINE MINIMIZER BRACKET: DX 2.17194e-05 2.41326e-06 DU -0.111027 0.00257322 DUDX -6006.53 -225.215 417.271 LINE MINIMIZER REDUCING GRADIENT FROM 263992 TO 263.992 PRESSURE: 295 -5075.94 -243.807 -88.7387 -243.807 -5210.87 74.9547 -88.7387 74.9547 -4511.54 GPRESSURE: 295 -4873.01 -248.147 -79.796 -248.969 -5024.41 71.0971 -101.49 83.9369 -4347.81 ENERGY: 295 2194.1737 3737.7586 6060.2702 21.2088 -80535.0846 -905.9813 0.0000 0.0000 0.0000 -69427.6546 0.0000 -69427.6546 -69427.6546 0.0000 -4932.7855 -4748.4100 329585.6008 -4932.7855 -4748.4100 PRESSURE: 296 -5010.49 -255.907 -109.135 -255.907 -5144.38 93.0416 -109.135 93.0416 -4452.47 GPRESSURE: 296 -4868.38 -242.058 -94.6702 -248.982 -5015.97 98.0687 -121.005 101.912 -4336.87 ENERGY: 296 2200.5637 3743.6451 6053.8682 23.1079 -80621.3991 -858.4785 0.0000 0.0000 0.0000 -69458.6928 0.0000 -69458.6928 -69458.6928 0.0000 -4869.1123 -4740.4047 329585.6008 -4869.1123 -4740.4047 PRESSURE: 297 -4951.66 -276.899 -150.422 -276.899 -5091.76 131.78 -150.422 131.78 -4412.18 GPRESSURE: 297 -4863.02 -226.882 -125.582 -246.133 -5014.44 155.527 -160.008 142.453 -4328.04 ENERGY: 297 2350.6246 3802.5642 6044.3092 29.6882 -80797.7460 -747.5728 0.0000 0.0000 0.0000 -69318.1326 0.0000 -69318.1326 -69318.1326 0.0000 -4818.5351 -4735.1649 329585.6008 -4818.5351 -4735.1649 LINE MINIMIZER BRACKET: DX 0.000494627 0.000989254 DU -31.0382 140.56 DUDX -130169 4934.45 280573 PRESSURE: 298 -5015.93 -254.758 -107.047 -254.758 -5149.8 91.1839 -107.047 91.1839 -4457.2 GPRESSURE: 298 -4868.76 -242.722 -93.1318 -249.036 -5016.56 95.3152 -119.011 100.035 -4337.75 ENERGY: 298 2197.8806 3742.3570 6054.4580 22.8781 -80612.6980 -863.4636 0.0000 0.0000 0.0000 -69458.5880 0.0000 -69458.5880 -69458.5880 0.0000 -4874.3103 -4741.0238 329585.6008 -4874.3103 -4741.0238 LINE MINIMIZER BRACKET: DX 4.94627e-05 0.000989254 DU -0.104855 140.56 DUDX -8644.44 4934.45 280573 PRESSURE: 299 -5012.38 -255.499 -108.409 -255.499 -5146.23 92.3886 -108.409 92.3886 -4454.11 GPRESSURE: 299 -4868.52 -242.285 -94.1355 -248.994 -5016.16 97.1022 -120.311 101.251 -4337.19 ENERGY: 299 2199.5735 3743.1768 6054.0732 23.0265 -80618.3602 -860.2280 0.0000 0.0000 0.0000 -69458.7382 0.0000 -69458.7382 -69458.7382 0.0000 -4870.9078 -4740.6231 329585.6008 -4870.9078 -4740.6231 LINE MINIMIZER BRACKET: DX 3.21633e-05 1.72994e-05 DU -0.150232 0.0453773 DUDX -8644.44 184.159 4934.45 LINE MINIMIZER REDUCING GRADIENT FROM 244108 TO 244.108 PRESSURE: 300 -4896.89 -251.208 -92.8528 -251.208 -5025.92 88.4321 -92.8528 88.4321 -4349.38 GPRESSURE: 300 -4851.73 -232.936 -81.2112 -243.006 -4991.2 104.853 -106.234 103.465 -4320.96 TIMING: 300 CPU: 45.8704, 0.147251/step Wall: 45.8704, 0.147251/step, 0.151341 hours remaining, 2579.066406 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 2165.5264 3734.6689 6046.4126 21.8695 -80707.3731 -818.4015 0.0000 0.0000 0.0000 -69557.2973 0.0000 -69557.2973 -69557.2973 0.0000 -4757.3992 -4721.2972 329585.6008 -4757.3992 -4721.2972 PRESSURE: 301 -4803.12 -245.935 -76.5453 -245.935 -4927.93 86.0315 -76.5453 86.0315 -4267.41 GPRESSURE: 301 -4835.73 -223.404 -67.8318 -237.044 -4968.28 113.604 -91.6046 106.433 -4307.98 ENERGY: 301 2159.3029 3739.8879 6039.4930 21.1868 -80797.6143 -772.3096 0.0000 0.0000 0.0000 -69610.0533 0.0000 -69610.0533 -69610.0533 0.0000 -4666.1519 -4703.9969 329585.6008 -4666.1519 -4703.9969 PRESSURE: 302 -4680.19 -232.792 -41.6606 -232.792 -4798.13 84.9475 -41.6606 84.9475 -4171.04 GPRESSURE: 302 -4806.01 -204.328 -39.7026 -225.973 -4927.67 133.768 -60.707 114.292 -4290.65 ENERGY: 302 2230.1392 3792.2559 6028.0793 21.2414 -80981.2672 -667.2053 0.0000 0.0000 0.0000 -69576.7567 0.0000 -69576.7567 -69576.7567 0.0000 -4549.7867 -4674.7768 329585.6008 -4549.7867 -4674.7768 LINE MINIMIZER BRACKET: DX 0.000497798 0.000995597 DU -52.756 33.2966 DUDX -151960 -59731.7 127033 PRESSURE: 303 -4754.38 -242.096 -65.7438 -242.096 -4876.84 85.2628 -65.7438 85.2628 -4226.73 GPRESSURE: 303 -4825.88 -217.273 -59.0637 -233.358 -4954.66 119.763 -81.9945 108.742 -4301.22 ENERGY: 303 2169.9081 3750.5410 6035.4601 20.9980 -80856.0688 -740.5127 0.0000 0.0000 0.0000 -69619.6744 0.0000 -69619.6744 -69619.6744 0.0000 -4619.3171 -4693.9198 329585.6008 -4619.3171 -4693.9198 LINE MINIMIZER BRACKET: DX 0.000319122 0.000676475 DU -9.62112 42.9178 DUDX -59731.7 -308.375 127033 PRESSURE: 304 -4745.15 -241.252 -63.398 -241.252 -4867.15 85.135 -63.398 85.135 -4219.32 GPRESSURE: 304 -4823.81 -215.989 -57.1668 -232.605 -4951.84 121.086 -79.9152 109.235 -4299.95 ENERGY: 304 2173.6209 3753.5387 6034.6479 20.9829 -80868.5033 -733.5451 0.0000 0.0000 0.0000 -69619.2580 0.0000 -69619.2580 -69619.2580 0.0000 -4610.5380 -4691.8637 329585.6008 -4610.5380 -4691.8637 LINE MINIMIZER BRACKET: DX 0.000319122 6.76475e-05 DU -9.62112 0.416443 DUDX -59731.7 -308.375 12333.5 PRESSURE: 305 -4753.45 -242.018 -65.505 -242.018 -4875.86 85.2604 -65.505 85.2604 -4225.98 GPRESSURE: 305 -4825.69 -217.149 -58.8696 -233.287 -4954.38 119.905 -81.7814 108.801 -4301.09 ENERGY: 305 2170.2563 3750.8291 6035.3782 20.9961 -80857.3198 -739.8195 0.0000 0.0000 0.0000 -69619.6797 0.0000 -69619.6797 -69619.6797 0.0000 -4618.4306 -4693.7221 329585.6008 -4618.4306 -4693.7221 LINE MINIMIZER BRACKET: DX 6.76475e-06 6.08828e-05 DU -0.00524067 0.421684 DUDX -308.375 954.817 12333.5 PRESSURE: 306 -4753.71 -242.038 -65.5663 -242.038 -4876.13 85.259 -65.5663 85.259 -4226.19 GPRESSURE: 306 -4825.75 -217.182 -58.9188 -233.305 -4954.45 119.863 -81.8355 108.783 -4301.13 ENERGY: 306 2170.1597 3750.7493 6035.4008 20.9966 -80856.9731 -740.0109 0.0000 0.0000 0.0000 -69619.6778 0.0000 -69619.6778 -69619.6778 0.0000 -4618.6734 -4693.7750 329585.6008 -4618.6734 -4693.7750 LINE MINIMIZER BRACKET: DX 1.86731e-06 6.08828e-05 DU -0.00189204 0.421684 DUDX 606.076 954.817 12333.5 PRESSURE: 307 -4753.45 -242.018 -65.505 -242.018 -4875.86 85.2604 -65.505 85.2604 -4225.98 GPRESSURE: 307 -4825.69 -217.149 -58.8696 -233.287 -4954.38 119.905 -81.7814 108.801 -4301.09 ENERGY: 307 2170.2563 3750.8291 6035.3782 20.9961 -80857.3198 -739.8195 0.0000 0.0000 0.0000 -69619.6797 0.0000 -69619.6797 -69619.6797 0.0000 -4618.4306 -4693.7222 329585.6008 -4618.4306 -4693.7222 LINE MINIMIZER REDUCING GRADIENT FROM 259641 TO 259.641 PRESSURE: 308 -4793.4 -231.183 -77.8624 -231.183 -4903.59 96.2204 -77.8624 96.2204 -4261.95 GPRESSURE: 308 -4813.35 -215.879 -74.1974 -229.892 -4932.14 124.867 -97.7045 113.707 -4281.78 ENERGY: 308 2173.8405 3751.5856 6028.3319 19.9100 -80998.9857 -694.6845 0.0000 0.0000 0.0000 -69720.0023 0.0000 -69720.0023 -69720.0023 0.0000 -4652.9797 -4675.7556 329585.6008 -4652.9797 -4675.7556 PRESSURE: 309 -4856.37 -219.795 -91.2964 -219.795 -4952.82 107.921 -91.2964 107.921 -4321.2 GPRESSURE: 309 -4802.77 -214.477 -89.4448 -226.546 -4911.44 130.427 -113.493 119.038 -4266.21 ENERGY: 309 2202.6777 3764.1369 6022.1385 19.6512 -81142.2513 -645.1658 0.0000 0.0000 0.0000 -69778.8129 0.0000 -69778.8129 -69778.8129 0.0000 -4710.1297 -4660.1401 329585.6008 -4710.1297 -4660.1401 PRESSURE: 310 -5049.34 -195.678 -122.245 -195.678 -5114.29 133.11 -122.245 133.11 -4506.82 GPRESSURE: 310 -4785.15 -211.667 -120.749 -220.236 -4872.49 143.721 -145.375 131.273 -4243.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2336.1572 3825.5103 6012.4961 22.0000 -81432.1747 -532.3847 0.0000 0.0000 0.0000 -69768.3957 0.0000 -69768.3957 -69768.3957 0.0000 -4890.1527 -4633.6455 329585.6008 -4890.1527 -4633.6455 LINE MINIMIZER BRACKET: DX 0.000467264 0.000934529 DU -58.8106 10.4172 DUDX -170435 -80518.7 103783 PRESSURE: 311 -4930.16 -209.382 -104.091 -209.382 -5013.39 118.741 -104.091 118.741 -4391.77 GPRESSURE: 311 -4794.46 -213.217 -102.925 -223.685 -4894.02 135.896 -127.336 124.133 -4254.9 ENERGY: 311 2248.8149 3785.0688 6017.4393 20.1795 -81269.0177 -597.9565 0.0000 0.0000 0.0000 -69795.4717 0.0000 -69795.4717 -69795.4717 0.0000 -4778.4408 -4647.7937 329585.6008 -4778.4408 -4647.7937 LINE MINIMIZER BRACKET: DX 0.000410443 0.000524086 DU -16.6588 27.076 DUDX -80518.7 -462.794 103783 PRESSURE: 312 -4940.82 -208.076 -105.862 -208.076 -5022.27 120.079 -105.862 120.079 -4402.02 GPRESSURE: 312 -4793.46 -213.106 -104.723 -223.373 -4891.82 136.563 -129.171 124.739 -4253.6 ENERGY: 312 2256.1103 3788.4169 6016.8911 20.3016 -81285.2612 -591.6714 0.0000 0.0000 0.0000 -69795.2128 0.0000 -69795.2128 -69795.2128 0.0000 -4788.3716 -4646.2942 329585.6008 -4788.3716 -4646.2942 LINE MINIMIZER BRACKET: DX 0.000410443 5.24086e-05 DU -16.6588 0.25894 DUDX -80518.7 -462.794 9851.22 PRESSURE: 313 -4931.2 -209.253 -104.258 -209.253 -5014.26 118.872 -104.258 118.872 -4392.77 GPRESSURE: 313 -4794.34 -213.208 -103.096 -223.654 -4893.8 135.96 -127.512 124.189 -4254.76 ENERGY: 313 2249.5301 3785.3967 6017.3839 20.1911 -81270.6323 -597.3307 0.0000 0.0000 0.0000 -69795.4611 0.0000 -69795.4611 -69795.4611 0.0000 -4779.4109 -4647.6326 329585.6008 -4779.4109 -4647.6326 LINE MINIMIZER BRACKET: DX 0.000410443 5.24086e-06 DU -16.6588 0.0105858 DUDX -80518.7 -462.794 567.566 PRESSURE: 314 -4930.26 -209.368 -104.104 -209.368 -5013.47 118.755 -104.104 118.755 -4391.87 GPRESSURE: 314 -4794.44 -213.215 -102.938 -223.68 -4893.99 135.903 -127.351 124.14 -4254.89 ENERGY: 314 2248.8863 3785.1015 6017.4338 20.1806 -81269.1763 -597.8940 0.0000 0.0000 0.0000 -69795.4680 0.0000 -69795.4680 -69795.4680 0.0000 -4778.5344 -4647.7742 329585.6008 -4778.5344 -4647.7742 LINE MINIMIZER BRACKET: DX 0.000410443 5.24086e-07 DU -16.6588 0.00367887 DUDX -80518.7 -462.794 -359.844 PRESSURE: 315 -4930.16 -209.382 -104.091 -209.382 -5013.39 118.741 -104.091 118.741 -4391.77 GPRESSURE: 315 -4794.46 -213.217 -102.925 -223.685 -4894.02 135.896 -127.336 124.133 -4254.9 ENERGY: 315 2248.8149 3785.0688 6017.4393 20.1795 -81269.0177 -597.9565 0.0000 0.0000 0.0000 -69795.4717 0.0000 -69795.4717 -69795.4717 0.0000 -4778.4408 -4647.7937 329585.6008 -4778.4408 -4647.7937 LINE MINIMIZER REDUCING GRADIENT FROM 304459 TO 304.459 PRESSURE: 316 -4940.51 -215.445 -98.0641 -215.445 -5027.58 119.26 -98.0641 119.26 -4414.44 GPRESSURE: 316 -4765.6 -215.176 -91.6733 -222.007 -4872.74 131.979 -109.275 114.722 -4247.35 ENERGY: 316 2240.0223 3777.9748 6011.0253 20.1979 -81407.2830 -540.8911 0.0000 0.0000 0.0000 -69898.9537 0.0000 -69898.9537 -69898.9537 0.0000 -4794.1758 -4628.5610 329585.6008 -4794.1758 -4628.5610 PRESSURE: 317 -4975.82 -221.999 -93.2585 -221.999 -5065.44 118.09 -93.2585 118.09 -4465.24 GPRESSURE: 317 -4738.27 -217.405 -80.9979 -221.003 -4851.26 128.118 -91.4953 104.38 -4243.64 ENERGY: 317 2262.9934 3784.7453 6005.7117 21.1753 -81546.9992 -478.3040 0.0000 0.0000 0.0000 -69950.6776 0.0000 -69950.6776 -69950.6776 0.0000 -4835.4991 -4611.0551 329585.6008 -4835.4991 -4611.0551 PRESSURE: 318 -5119.39 -237.534 -88.5064 -237.534 -5210.82 111.277 -88.5064 111.277 -4648.78 GPRESSURE: 318 -4686.54 -224.367 -62.9228 -221.827 -4805.73 122.857 -57.3983 81.7859 -4242.98 ENERGY: 318 2405.1718 3841.2489 5997.9877 26.0371 -81830.1805 -334.9407 0.0000 0.0000 0.0000 -69894.6757 0.0000 -69894.6757 -69894.6757 0.0000 -4992.9981 -4578.4161 329585.6008 -4992.9981 -4578.4161 LINE MINIMIZER BRACKET: DX 0.000424764 0.000849529 DU -51.7239 56.0019 DUDX -183140 -59966.6 194015 PRESSURE: 319 -5001.23 -225.452 -91.5677 -225.452 -5091.83 117.061 -91.5677 117.061 -4499.22 GPRESSURE: 319 -4725.61 -218.785 -76.3186 -220.92 -4840.96 126.53 -83.2708 99.2612 -4242.99 ENERGY: 319 2285.1543 3792.9513 6003.5496 21.9792 -81614.0454 -446.4563 0.0000 0.0000 0.0000 -69956.8672 0.0000 -69956.8672 -69956.8672 0.0000 -4864.0928 -4603.1880 329585.6008 -4864.0928 -4603.1880 LINE MINIMIZER BRACKET: DX 0.000202336 0.000647192 DU -6.1896 62.1915 DUDX -59966.6 -560.974 194015 PRESSURE: 320 -5010.48 -226.542 -91.1091 -226.542 -5101.32 116.602 -91.1091 116.602 -4511.34 GPRESSURE: 320 -4721.57 -219.215 -74.8756 -220.885 -4837.56 126.005 -80.6696 97.5378 -4242.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2293.7783 3796.2631 6002.9038 22.2827 -81635.5009 -435.9805 0.0000 0.0000 0.0000 -69956.2535 0.0000 -69956.2535 -69956.2535 0.0000 -4874.3766 -4600.6534 329585.6008 -4874.3766 -4600.6534 LINE MINIMIZER BRACKET: DX 0.000202336 6.47192e-05 DU -6.1896 0.613675 DUDX -59966.6 -560.974 18561 PRESSURE: 321 -5002.11 -225.547 -91.5072 -225.547 -5092.75 117.018 -91.5072 117.018 -4500.41 GPRESSURE: 321 -4725.2 -218.813 -76.1615 -220.902 -4840.61 126.478 -82.9961 99.0905 -4242.98 ENERGY: 321 2285.9832 3793.2674 6003.4841 22.0086 -81616.1862 -445.4151 0.0000 0.0000 0.0000 -69956.8581 0.0000 -69956.8581 -69956.8581 0.0000 -4865.0912 -4602.9304 329585.6008 -4865.0912 -4602.9304 LINE MINIMIZER BRACKET: DX 0.000202336 6.47192e-06 DU -6.1896 0.00913708 DUDX -59966.6 -560.974 1348.35 PRESSURE: 322 -5001.36 -225.466 -91.5587 -225.466 -5091.96 117.057 -91.5587 117.057 -4499.39 GPRESSURE: 322 -4725.57 -218.789 -76.2957 -220.919 -4840.91 126.525 -83.2314 99.2394 -4243 ENERGY: 322 2285.2717 3792.9960 6003.5403 21.9834 -81614.3555 -446.3084 0.0000 0.0000 0.0000 -69956.8725 0.0000 -69956.8725 -69956.8725 0.0000 -4864.2412 -4603.1583 329585.6008 -4864.2412 -4603.1583 LINE MINIMIZER BRACKET: DX 9.2017e-07 5.55175e-06 DU -0.00523169 0.0143688 DUDX -560.974 -289.504 1348.35 LINE MINIMIZER REDUCING GRADIENT FROM 269938 TO 269.938 PRESSURE: 323 -4868.16 -235.027 -80.7712 -235.027 -4969.64 126.716 -80.7712 126.716 -4352.76 GPRESSURE: 323 -4692.86 -224.502 -64.2343 -224.066 -4811.79 135.419 -69.764 102.841 -4201.06 ENERGY: 323 2246.2774 3764.7018 5997.0340 20.6332 -81693.1591 -390.4522 0.0000 0.0000 0.0000 -70054.9649 0.0000 -70054.9649 -70054.9649 0.0000 -4730.1850 -4568.5703 329585.6008 -4730.1850 -4568.5703 PRESSURE: 324 -4757.82 -244.049 -71.047 -244.049 -4870.88 135.92 -71.047 135.92 -4228.53 GPRESSURE: 324 -4661.32 -231.169 -52.8269 -227.327 -4783.43 144.847 -56.5025 105.997 -4159.81 ENERGY: 324 2233.2504 3749.1446 5991.3115 19.9210 -81772.6790 -330.3892 0.0000 0.0000 0.0000 -70109.4407 0.0000 -70109.4407 -70109.4407 0.0000 -4619.0743 -4534.8524 329585.6008 -4619.0743 -4534.8524 PRESSURE: 325 -4604.79 -259.894 -55.1848 -259.894 -4743.37 153.437 -55.1848 153.437 -4046.49 GPRESSURE: 325 -4600.48 -246.827 -32.4933 -232.97 -4726.9 166.288 -30.0653 113.043 -4076.19 ENERGY: 325 2286.0782 3756.2544 5982.2342 20.3750 -81934.2715 -195.9910 0.0000 0.0000 0.0000 -70085.3207 0.0000 -70085.3207 -70085.3207 0.0000 -4464.8838 -4467.8588 329585.6008 -4464.8838 -4467.8588 LINE MINIMIZER BRACKET: DX 0.000443392 0.000886784 DU -54.4758 24.12 DUDX -172381 -73603.3 129181 PRESSURE: 326 -4691.44 -250.236 -64.7041 -250.236 -4813.57 142.495 -64.7041 142.495 -4152.08 GPRESSURE: 326 -4638.73 -236.61 -45.0143 -229.623 -4762.95 152.294 -46.9021 108.368 -4129.91 ENERGY: 326 2240.2607 3745.8395 5987.6317 19.7978 -81831.2796 -283.6547 0.0000 0.0000 0.0000 -70121.4048 0.0000 -70121.4048 -70121.4048 0.0000 -4552.3650 -4510.5313 329585.6008 -4552.3650 -4510.5313 LINE MINIMIZER BRACKET: DX 0.000323752 0.000563032 DU -11.9641 36.0841 DUDX -73603.3 -470.203 129181 PRESSURE: 327 -4681.2 -251.275 -63.6396 -251.275 -4804.86 143.582 -63.6396 143.582 -4140 GPRESSURE: 327 -4634.93 -237.602 -43.674 -230.005 -4759.36 153.596 -45.2071 108.757 -4124.7 ENERGY: 327 2242.9131 3745.9582 5987.0347 19.8103 -81841.5398 -275.2640 0.0000 0.0000 0.0000 -70121.0874 0.0000 -70121.0874 -70121.0874 0.0000 -4542.0210 -4506.3290 329585.6008 -4542.0210 -4506.3290 LINE MINIMIZER BRACKET: DX 0.000323752 5.63032e-05 DU -11.9641 0.317391 DUDX -73603.3 -470.203 12348.3 PRESSURE: 328 -4690.4 -250.345 -64.5909 -250.345 -4812.69 142.595 -64.5909 142.595 -4150.84 GPRESSURE: 328 -4638.35 -236.713 -44.8734 -229.666 -4762.59 152.415 -46.727 108.398 -4129.37 ENERGY: 328 2240.5067 3745.8421 5987.5714 19.7986 -81832.3017 -282.8193 0.0000 0.0000 0.0000 -70121.4022 0.0000 -70121.4022 -70121.4022 0.0000 -4551.3103 -4510.1071 329585.6008 -4551.3103 -4510.1071 LINE MINIMIZER BRACKET: DX 0.000323752 5.63032e-06 DU -11.9641 0.00262796 DUDX -73603.3 -470.203 810.074 PRESSURE: 329 -4691.18 -250.265 -64.6756 -250.265 -4813.35 142.521 -64.6756 142.521 -4151.77 GPRESSURE: 329 -4638.64 -236.637 -44.9788 -229.635 -4762.86 152.326 -46.8586 108.377 -4129.78 ENERGY: 329 2240.3220 3745.8399 5987.6165 19.7980 -81831.5366 -283.4452 0.0000 0.0000 0.0000 -70121.4053 0.0000 -70121.4053 -70121.4053 0.0000 -4552.1005 -4510.4253 329585.6008 -4552.1005 -4510.4253 LINE MINIMIZER BRACKET: DX 1.41276e-06 4.21755e-06 DU -0.00050185 0.00312981 DUDX -470.203 -149.078 810.074 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 279921 TO 279.921 PRESSURE: 330 -4747.8 -136.444 -92.4089 -136.444 -4815.81 80.3738 -92.4089 80.3738 -4538.89 GPRESSURE: 330 -4689.99 -144.374 -110.319 -135.343 -4800.21 111.763 -115.405 83.4206 -4384.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2679.6111 3760.5585 5987.7268 24.5210 -81881.6744 -326.4450 0.0000 0.0000 0.0000 -69755.7021 0.0000 -69755.7021 -69755.7021 0.0000 -4700.8293 -4624.8046 329585.6008 -4700.8293 -4624.8046 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 365.703 DUDX -279921 -279921 636465 PRESSURE: 331 -4685.26 -223.219 -68.5905 -223.219 -4792.59 123.927 -68.5905 123.927 -4233.71 GPRESSURE: 331 -4641.73 -215.54 -60.2766 -206.937 -4762.17 138.157 -63.6931 100.025 -4186.07 ENERGY: 331 2217.7989 3716.4408 5986.5317 18.5693 -81846.6880 -301.4417 0.0000 0.0000 0.0000 -70208.7889 0.0000 -70208.7889 -70208.7889 0.0000 -4570.5214 -4529.9912 329585.6008 -4570.5214 -4529.9912 LINE MINIMIZER BRACKET: DX 0.000625185 0.00142282 DU -87.3836 453.087 DUDX -279921 276.453 636465 LINE MINIMIZER REDUCING GRADIENT FROM 163833 TO 163.833 PRESSURE: 332 -4676.78 -226.395 -68.6468 -226.395 -4772.57 118.733 -68.6468 118.733 -4221.29 GPRESSURE: 332 -4641.88 -219.816 -65.7362 -209.605 -4752.37 133.931 -72.1925 98.6521 -4179.57 ENERGY: 332 2211.3951 3698.7780 5985.6042 17.8502 -81855.6547 -310.1471 0.0000 0.0000 0.0000 -70252.1743 0.0000 -70252.1743 -70252.1743 0.0000 -4556.8762 -4524.6054 329585.6008 -4556.8762 -4524.6054 PRESSURE: 333 -4670.14 -229.21 -68.9244 -229.21 -4754.24 114.032 -68.9244 114.032 -4211.38 GPRESSURE: 333 -4642.38 -223.718 -71.4427 -212.131 -4742.66 130.537 -80.7603 97.9131 -4173.58 ENERGY: 333 2213.6133 3685.3531 5984.9020 17.4969 -81864.5871 -317.9647 0.0000 0.0000 0.0000 -70281.1865 0.0000 -70281.1865 -70281.1865 0.0000 -4545.2507 -4519.5420 329585.6008 -4545.2507 -4519.5420 PRESSURE: 334 -4662.76 -233.649 -70.1734 -233.649 -4723.24 105.575 -70.1734 105.575 -4199.43 GPRESSURE: 334 -4644.79 -230.378 -83.6313 -216.592 -4724.25 125.524 -98.2585 97.8305 -4163.81 ENERGY: 334 2243.8783 3671.1716 5984.1624 17.8186 -81882.5323 -331.1751 0.0000 0.0000 0.0000 -70296.6766 0.0000 -70296.6766 -70296.6766 0.0000 -4528.4776 -4510.9474 329585.6008 -4528.4776 -4510.9474 PRESSURE: 335 -4672.21 -237.782 -75.6156 -237.782 -4685.22 92.1829 -75.6156 92.1829 -4208.09 GPRESSURE: 335 -4655.57 -239.539 -111.369 -222.859 -4693.62 121.728 -135.512 103.136 -4155.42 ENERGY: 335 2407.4576 3693.0726 5984.9726 22.2788 -81918.7844 -349.0147 0.0000 0.0000 0.0000 -70160.0175 0.0000 -70160.0175 -70160.0175 0.0000 -4521.8389 -4501.5360 329585.6008 -4521.8389 -4501.5360 LINE MINIMIZER BRACKET: DX 0.000616774 0.00123355 DU -15.4902 136.659 DUDX -71010.3 20511 200546 PRESSURE: 336 -4663.73 -232.787 -69.7934 -232.787 -4729.56 107.4 -69.7934 107.4 -4201.22 GPRESSURE: 336 -4644.08 -229.006 -80.7815 -215.659 -4728.26 126.486 -94.2567 97.7181 -4165.75 ENERGY: 336 2234.0779 3672.8915 5984.2554 17.6310 -81878.5039 -328.4727 0.0000 0.0000 0.0000 -70298.1210 0.0000 -70298.1210 -70298.1210 0.0000 -4531.4999 -4512.6969 329585.6008 -4531.4999 -4512.6969 LINE MINIMIZER BRACKET: DX 0.00047814 0.000138635 DU -16.9345 1.44433 DUDX -71010.3 46.871 20511 LINE MINIMIZER REDUCING GRADIENT FROM 166028 TO 166.028 PRESSURE: 337 -4648.82 -231.715 -60.3394 -231.715 -4739.38 108.436 -60.3394 108.436 -4191.24 GPRESSURE: 337 -4648.54 -222.551 -68.9606 -208.879 -4756.13 127.14 -83.0568 100.686 -4180.39 ENERGY: 337 2217.4007 3649.2875 5983.1276 17.6182 -81891.0792 -339.2326 0.0000 0.0000 0.0000 -70362.8779 0.0000 -70362.8779 -70362.8779 0.0000 -4526.4798 -4528.3554 329585.6008 -4526.4798 -4528.3554 PRESSURE: 338 -4639.97 -230.191 -51.058 -230.191 -4755.21 109.468 -51.058 109.468 -4186.16 GPRESSURE: 338 -4653.44 -215.905 -57.5486 -201.965 -4784.95 127.815 -72.2223 103.824 -4195.3 ENERGY: 338 2216.3778 3635.7307 5982.4793 17.8643 -81903.7726 -347.7681 0.0000 0.0000 0.0000 -70399.0886 0.0000 -70399.0886 -70399.0886 0.0000 -4527.1132 -4544.5620 329585.6008 -4527.1132 -4544.5620 PRESSURE: 339 -4640.82 -225.495 -33.0356 -225.495 -4805.04 111.54 -33.0356 111.54 -4190.53 GPRESSURE: 339 -4664.69 -202.023 -36.1611 -187.491 -4845.85 129.165 -52.0909 110.845 -4225.74 ENERGY: 339 2261.4548 3638.8869 5982.6605 19.0831 -81929.4674 -358.3334 0.0000 0.0000 0.0000 -70385.7154 0.0000 -70385.7154 -70385.7154 0.0000 -4545.4607 -4578.7609 329585.6008 -4545.4607 -4578.7609 LINE MINIMIZER BRACKET: DX 0.000475956 0.000951912 DU -36.2107 13.3732 DUDX -106043 -46076.6 74208.6 PRESSURE: 340 -4637.3 -228.636 -44.0798 -228.636 -4771.41 110.261 -44.0798 110.261 -4185.45 GPRESSURE: 340 -4657.46 -210.64 -49.1295 -196.499 -4807.73 128.337 -64.2498 106.376 -4206.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2226.2081 3632.1655 5982.3135 18.2200 -81913.5189 -352.8373 0.0000 0.0000 0.0000 -70407.4491 0.0000 -70407.4491 -70407.4491 0.0000 -4531.3864 -4557.3220 329585.6008 -4531.3864 -4557.3220 LINE MINIMIZER BRACKET: DX 0.000364745 0.000587167 DU -8.36056 21.7338 DUDX -46076.6 -61.6017 74208.6 LINE MINIMIZER REDUCING GRADIENT FROM 169286 TO 169.286 PRESSURE: 341 -4650.34 -236.523 -66.899 -236.523 -4764.05 102.756 -66.899 102.756 -4216.35 GPRESSURE: 341 -4672.91 -225.254 -70.6475 -210.716 -4798.11 115.483 -86.2985 99.8525 -4233.37 ENERGY: 341 2211.1597 3618.4806 5981.4619 17.5380 -81931.2859 -361.2841 0.0000 0.0000 0.0000 -70463.9298 0.0000 -70463.9298 -70463.9298 0.0000 -4543.5807 -4568.1303 329585.6008 -4543.5807 -4568.1303 PRESSURE: 342 -4669.89 -243.374 -90.4129 -243.374 -4763.95 95.443 -90.4129 95.443 -4253.86 GPRESSURE: 342 -4689.09 -239.286 -93.4687 -224.186 -4790.29 103.42 -109.664 94.3848 -4261.27 ENERGY: 342 2217.2922 3613.6401 5981.0036 17.0951 -81949.1568 -367.7936 0.0000 0.0000 0.0000 -70487.9193 0.0000 -70487.9193 -70487.9193 0.0000 -4562.5635 -4580.2177 329585.6008 -4562.5635 -4580.2177 PRESSURE: 343 -4728.6 -253.563 -139.539 -253.563 -4785.94 82.0696 -139.539 82.0696 -4348.14 GPRESSURE: 343 -4723.33 -265.591 -143.237 -248.621 -4780.42 82.352 -160.912 87.7564 -4320.21 ENERGY: 343 2293.7587 3630.4283 5981.2067 16.9109 -81985.2594 -374.8454 0.0000 0.0000 0.0000 -70437.8002 0.0000 -70437.8002 -70437.8002 0.0000 -4620.8954 -4607.9851 329585.6008 -4620.8954 -4607.9851 LINE MINIMIZER BRACKET: DX 0.00042923 0.000858461 DU -23.9896 50.1192 DUDX -93763.3 -17905.7 135173 PRESSURE: 344 -4675.46 -244.849 -96.0106 -244.849 -4765.01 93.8302 -96.0106 93.8302 -4263.62 GPRESSURE: 344 -4693.03 -242.52 -98.996 -227.259 -4788.75 100.776 -115.329 93.3434 -4268.01 ENERGY: 344 2221.8180 3613.7837 5980.9514 17.0252 -81953.3926 -369.0378 0.0000 0.0000 0.0000 -70488.8520 0.0000 -70488.8520 -70488.8520 0.0000 -4568.0329 -4583.2634 329585.6008 -4568.0329 -4583.2634 LINE MINIMIZER BRACKET: DX 0.000100745 0.000757716 DU -0.932617 51.0518 DUDX -17905.7 -43.2947 135173 LINE MINIMIZER REDUCING GRADIENT FROM 147208 TO 147.208 PRESSURE: 345 -4702.51 -221.043 -94.9928 -221.043 -4816.21 96.0711 -94.9928 96.0711 -4283.04 GPRESSURE: 345 -4711.16 -230.662 -100.643 -213.355 -4826.16 99.9785 -114.789 96.7765 -4278.74 ENERGY: 345 2211.0246 3604.1876 5979.9214 16.7776 -81974.0913 -376.6369 0.0000 0.0000 0.0000 -70538.8170 0.0000 -70538.8170 -70538.8170 0.0000 -4600.5856 -4605.3527 329585.6008 -4600.5856 -4605.3527 PRESSURE: 346 -4734.63 -196.691 -93.9981 -196.691 -4872.91 97.9658 -93.9981 97.9658 -4308.56 GPRESSURE: 346 -4729.43 -218.429 -102.509 -198.982 -4864.39 98.8958 -114.529 100.006 -4290.95 ENERGY: 346 2215.2722 3601.5470 5979.2419 16.8465 -81994.7185 -382.6630 0.0000 0.0000 0.0000 -70564.4738 0.0000 -70564.4738 -70564.4738 0.0000 -4638.6976 -4628.2550 329585.6008 -4638.6976 -4628.2550 PRESSURE: 347 -4814.99 -146.331 -92.2009 -146.331 -5003.4 100.379 -92.2009 100.379 -4378.97 GPRESSURE: 347 -4767.39 -192.822 -107.123 -168.736 -4943.81 95.5438 -115.116 105.604 -4320.86 ENERGY: 347 2268.9089 3617.1379 5978.8821 17.9389 -82036.4590 -390.0259 0.0000 0.0000 0.0000 -70543.6170 0.0000 -70543.6170 -70543.6170 0.0000 -4732.4532 -4677.3521 329585.6008 -4732.4532 -4677.3521 LINE MINIMIZER BRACKET: DX 0.000420961 0.000841923 DU -25.6569 20.8568 DUDX -89830.8 -32491 82132.4 PRESSURE: 348 -4755.36 -182.688 -93.5 -182.688 -4907.67 98.8609 -93.5 98.8609 -4325.91 GPRESSURE: 348 -4740.12 -211.382 -103.731 -190.668 -4886.58 98.1315 -114.579 101.732 -4298.69 ENERGY: 348 2224.3704 3603.1429 5979.0086 17.0268 -82006.5453 -385.3869 0.0000 0.0000 0.0000 -70568.3834 0.0000 -70568.3834 -70568.3834 0.0000 -4662.9794 -4641.7990 329585.6008 -4662.9794 -4641.7990 LINE MINIMIZER BRACKET: DX 0.000238849 0.000603073 DU -3.90958 24.7664 DUDX -32491 28.9261 82132.4 LINE MINIMIZER REDUCING GRADIENT FROM 139649 TO 139.649 PRESSURE: 349 -4787.51 -188.523 -96.5428 -188.523 -4926.53 89.0852 -96.5428 89.0852 -4364.15 GPRESSURE: 349 -4766.72 -218.153 -103.297 -195.327 -4896.38 89.9869 -107.318 92.9188 -4337.06 ENERGY: 349 2212.4919 3596.5274 5977.6810 17.3212 -82026.6091 -390.8299 0.0000 0.0000 0.0000 -70613.4175 0.0000 -70613.4175 -70613.4175 0.0000 -4692.7306 -4666.7171 329585.6008 -4692.7306 -4666.7171 PRESSURE: 350 -4824.04 -194.115 -99.4846 -194.115 -4950.27 79.1005 -99.4846 79.1005 -4408.39 GPRESSURE: 350 -4793.18 -224.806 -103.332 -199.748 -4906.67 81.519 -100.548 84.0065 -4376.97 TIMING: 350 CPU: 53.2479, 0.14755/step Wall: 53.2479, 0.14755/step, 0.149599 hours remaining, 2579.156250 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: 350 2212.6086 3595.2652 5976.5928 17.7520 -82046.7666 -394.9308 0.0000 0.0000 0.0000 -70639.4788 0.0000 -70639.4788 -70639.4788 0.0000 -4727.5689 -4692.2713 329585.6008 -4727.5689 -4692.2713 PRESSURE: 351 -4910.59 -204.36 -105.476 -204.36 -5011.62 57.963 -105.476 57.963 -4514.8 GPRESSURE: 351 -4846.1 -237.521 -105.216 -207.584 -4927.95 63.1302 -88.8845 65.4094 -4461.34 ENERGY: 351 2248.4307 3608.9336 5975.1498 19.0281 -82087.2127 -399.1499 0.0000 0.0000 0.0000 -70634.8204 0.0000 -70634.8204 -70634.8204 0.0000 -4812.3356 -4745.1281 329585.6008 -4812.3356 -4745.1281 LINE MINIMIZER BRACKET: DX 0.000390881 0.000781762 DU -26.0613 4.65841 DUDX -90920.9 -42397.1 54136.3 PRESSURE: 352 -4859.72 -198.726 -102.13 -198.726 -4974.79 69.9601 -102.13 69.9601 -4452.05 GPRESSURE: 352 -4816.32 -230.446 -103.894 -203.31 -4915.78 73.6266 -95.1608 75.908 -4413.15 ENERGY: 352 2222.5006 3598.5896 5975.8386 18.2427 -82064.4174 -397.4320 0.0000 0.0000 0.0000 -70646.6778 0.0000 -70646.6778 -70646.6778 0.0000 -4762.1844 -4715.0846 329585.6008 -4762.1844 -4715.0846 LINE MINIMIZER BRACKET: DX 0.000342713 0.000439049 DU -7.199 11.8574 DUDX -42397.1 -2.06801 54136.3 LINE MINIMIZER REDUCING GRADIENT FROM 132437 TO 132.437 PRESSURE: 353 -4874.31 -195.779 -98.292 -195.779 -4982.26 66.5362 -98.292 66.5362 -4459.32 GPRESSURE: 353 -4830.23 -225.231 -98.399 -198.655 -4925.99 69.5883 -86.3882 73.1546 -4422.71 ENERGY: 353 2210.9145 3592.6589 5974.6581 18.3738 -82081.0323 -403.3257 0.0000 0.0000 0.0000 -70687.7527 0.0000 -70687.7527 -70687.7527 0.0000 -4771.9660 -4726.3113 329585.6008 -4771.9660 -4726.3113 PRESSURE: 354 -4893.03 -192.448 -94.4092 -192.448 -4993.95 63.5439 -94.4092 63.5439 -4471.78 GPRESSURE: 354 -4844.14 -219.8 -93.2345 -193.732 -4936.68 65.9898 -78.0087 70.9818 -4433.35 ENERGY: 354 2209.8263 3591.0868 5973.6767 18.5818 -82097.6168 -408.0831 0.0000 0.0000 0.0000 -70712.5284 0.0000 -70712.5284 -70712.5284 0.0000 -4786.2522 -4738.0554 329585.6008 -4786.2522 -4738.0554 PRESSURE: 355 -4943.59 -184.977 -86.6373 -184.977 -5030.53 58.6758 -86.6373 58.6758 -4512.69 GPRESSURE: 355 -4872.83 -208.611 -83.946 -183.432 -4960.06 59.9486 -62.4412 68.1325 -4458.35 ENERGY: 355 2238.9229 3601.0233 5972.3094 19.2480 -82131.1524 -414.2812 0.0000 0.0000 0.0000 -70713.9299 0.0000 -70713.9299 -70713.9299 0.0000 -4828.9375 -4763.7467 329585.6008 -4828.9375 -4763.7467 PRESSURE: 356 -5096.05 -166.091 -70.1 -166.091 -5155.45 53.5981 -70.1 53.5981 -4658.35 GPRESSURE: 356 -4933.15 -184.193 -68.1992 -160.487 -5013.62 52.621 -34.4012 68.265 -4523.48 ENERGY: 356 2420.8755 3673.1689 5971.9227 21.7328 -82198.7840 -413.8162 0.0000 0.0000 0.0000 -70524.9004 0.0000 -70524.9004 -70524.9004 0.0000 -4969.9516 -4823.4189 329585.6008 -4969.9516 -4823.4189 LINE MINIMIZER BRACKET: DX 0.000742708 0.00148542 DU -1.40154 189.03 DUDX -45102.3 41470.1 212880 PRESSURE: 357 -4917.27 -188.655 -90.3297 -188.655 -5010.81 60.8333 -90.3297 60.8333 -4490.41 GPRESSURE: 357 -4859 -213.986 -88.1928 -188.402 -4948.52 62.6619 -69.6718 69.2656 -4445.72 ENERGY: 357 2219.8233 3594.0952 5972.8645 18.8861 -82115.0483 -411.8621 0.0000 0.0000 0.0000 -70721.2414 0.0000 -70721.2414 -70721.2414 0.0000 -4806.1657 -4751.0806 329585.6008 -4806.1657 -4751.0806 LINE MINIMIZER BRACKET: DX 0.000387517 0.000355191 DU -8.71296 7.31143 DUDX -45102.3 154.384 41470.1 PRESSURE: 358 -4914.6 -189.042 -90.7345 -189.042 -5008.93 61.0976 -90.7345 61.0976 -4488.31 GPRESSURE: 358 -4857.46 -214.568 -88.677 -188.938 -4947.33 62.9876 -70.4836 69.4248 -4444.44 ENERGY: 358 2218.3136 3593.5807 5972.9360 18.8515 -82113.3021 -411.5381 0.0000 0.0000 0.0000 -70721.1583 0.0000 -70721.1583 -70721.1583 0.0000 -4803.9469 -4749.7445 329585.6008 -4803.9469 -4749.7445 LINE MINIMIZER BRACKET: DX 3.87517e-05 0.000355191 DU -0.0830789 7.31143 DUDX -4362.63 154.384 41470.1 PRESSURE: 359 -4917 -188.692 -90.3643 -188.692 -5010.63 60.8596 -90.3643 60.8596 -4490.2 GPRESSURE: 359 -4858.85 -214.043 -88.2351 -188.455 -4948.41 62.6948 -69.7474 69.2813 -4445.59 ENERGY: 359 2219.6672 3594.0416 5972.8716 18.8825 -82114.8773 -411.8303 0.0000 0.0000 0.0000 -70721.2445 0.0000 -70721.2445 -70721.2445 0.0000 -4805.9457 -4750.9507 329585.6008 -4805.9457 -4750.9507 LINE MINIMIZER BRACKET: DX 3.48765e-05 3.87517e-06 DU -0.086234 0.00315517 DUDX -4362.63 -297.222 154.384 PRESSURE: 360 -4917.04 -188.688 -90.3627 -188.688 -5010.65 60.8565 -90.3627 60.8565 -4490.23 GPRESSURE: 360 -4858.87 -214.036 -88.2325 -188.448 -4948.42 62.6907 -69.7404 69.2794 -4445.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2219.6880 3594.0488 5972.8706 18.8830 -82114.8990 -411.8345 0.0000 0.0000 0.0000 -70721.2430 0.0000 -70721.2430 -70721.2430 0.0000 -4805.9737 -4750.9667 329585.6008 -4805.9737 -4750.9667 LINE MINIMIZER BRACKET: DX 3.48765e-05 5.18157e-07 DU -0.086234 0.00148775 DUDX -4362.63 -297.222 -236.833 PRESSURE: 361 -4917 -188.692 -90.3643 -188.692 -5010.63 60.8596 -90.3643 60.8596 -4490.2 GPRESSURE: 361 -4858.85 -214.043 -88.2352 -188.455 -4948.41 62.6948 -69.7474 69.2813 -4445.59 ENERGY: 361 2219.6672 3594.0416 5972.8716 18.8825 -82114.8773 -411.8303 0.0000 0.0000 0.0000 -70721.2445 0.0000 -70721.2445 -70721.2445 0.0000 -4805.9457 -4750.9507 329585.6008 -4805.9457 -4750.9507 LINE MINIMIZER REDUCING GRADIENT FROM 121151 TO 121.151 PRESSURE: 362 -4925.41 -202.781 -89.5686 -202.781 -5005.04 44.7606 -89.5686 44.7606 -4484.52 GPRESSURE: 362 -4870.41 -223.586 -87.6191 -197.264 -4953.75 48.2768 -66.3234 55.7271 -4437.76 ENERGY: 362 2213.5318 3587.2040 5971.2047 18.6513 -82149.0213 -423.6186 0.0000 0.0000 0.0000 -70782.0480 0.0000 -70782.0480 -70782.0480 0.0000 -4804.9890 -4753.9730 329585.6008 -4804.9890 -4753.9730 PRESSURE: 363 -4948.5 -215.1 -90.5341 -215.1 -5015.69 29.4522 -90.5341 29.4522 -4495.34 GPRESSURE: 363 -4882.72 -231.329 -88.6007 -204.455 -4961.2 34.9145 -64.714 43.5226 -4432.49 ENERGY: 363 2242.0223 3594.0696 5970.3599 19.0401 -82183.2153 -431.3752 0.0000 0.0000 0.0000 -70789.0987 0.0000 -70789.0987 -70789.0987 0.0000 -4819.8437 -4758.8043 329585.6008 -4819.8437 -4758.8043 PRESSURE: 364 -5039.44 -234.694 -98.0253 -234.694 -5086.53 1.90435 -98.0253 1.90435 -4566.68 GPRESSURE: 364 -4910.43 -241.714 -95.5417 -214.216 -4982.88 11.8484 -66.8863 23.373 -4430.14 ENERGY: 364 2402.7862 3649.1889 5971.1295 21.7605 -82251.9765 -435.1445 0.0000 0.0000 0.0000 -70642.2559 0.0000 -70642.2559 -70642.2559 0.0000 -4897.5488 -4774.4827 329585.6008 -4897.5488 -4774.4827 LINE MINIMIZER BRACKET: DX 0.000722319 0.00144464 DU -7.05073 146.843 DUDX -46815.9 27433 175983 PRESSURE: 365 -4938.24 -210.741 -89.9831 -210.741 -5009.75 34.9833 -89.9831 34.9833 -4489.36 GPRESSURE: 365 -4878.06 -228.66 -88.0646 -201.972 -4958.08 39.7008 -65.113 47.854 -4434.07 ENERGY: 365 2227.4877 3589.9378 5970.5756 18.8237 -82170.5405 -428.9767 0.0000 0.0000 0.0000 -70792.6924 0.0000 -70792.6924 -70792.6924 0.0000 -4812.4498 -4756.7353 329585.6008 -4812.4498 -4756.7353 LINE MINIMIZER BRACKET: DX 0.000455942 0.000266377 DU -10.6444 3.59364 DUDX -46815.9 56.5103 27433 LINE MINIMIZER REDUCING GRADIENT FROM 114924 TO 114.924 PRESSURE: 366 -4922.44 -212.821 -85.0668 -212.821 -4995.54 27.2674 -85.0668 27.2674 -4522.66 GPRESSURE: 366 -4875.19 -230.011 -85.4533 -205.07 -4956.21 30.3844 -63.8234 35.1498 -4475.47 ENERGY: 366 2219.9432 3584.9639 5968.6229 17.9104 -82207.8851 -433.9446 0.0000 0.0000 0.0000 -70850.3893 0.0000 -70850.3893 -70850.3893 0.0000 -4813.5450 -4768.9527 329585.6008 -4813.5450 -4768.9527 PRESSURE: 367 -4921.27 -213.713 -80.8475 -213.713 -4994.55 19.9453 -80.8475 19.9453 -4570.1 GPRESSURE: 367 -4874.02 -230.529 -83.7447 -207.266 -4955.2 21.9526 -63.5993 23.3927 -4518.5 ENERGY: 367 2240.0317 3591.3833 5967.3311 17.6772 -82245.3818 -435.7033 0.0000 0.0000 0.0000 -70864.6618 0.0000 -70864.6618 -70864.6618 0.0000 -4828.6393 -4782.5734 329585.6008 -4828.6393 -4782.5734 PRESSURE: 368 -4963.27 -211.662 -74.1465 -211.662 -5032.92 6.77051 -74.1465 6.77051 -4707.43 GPRESSURE: 368 -4877.24 -228.764 -82.6411 -208.551 -4956.61 8.06084 -65.8726 3.01463 -4609.69 ENERGY: 368 2363.6787 3638.0446 5966.7762 19.1939 -82320.9625 -429.8016 0.0000 0.0000 0.0000 -70763.0707 0.0000 -70763.0707 -70763.0707 0.0000 -4901.2068 -4814.5151 329585.6008 -4901.2068 -4814.5151 LINE MINIMIZER BRACKET: DX 0.000689912 0.00137982 DU -14.2726 101.591 DUDX -52031.2 10763.2 136578 PRESSURE: 369 -4920.4 -213.664 -81.5135 -213.664 -4993.68 21.1852 -81.5135 21.1852 -4560.95 GPRESSURE: 369 -4874.07 -230.522 -83.9646 -206.974 -4955.2 23.3461 -63.5574 25.3538 -4510.99 ENERGY: 369 2234.6301 3589.4804 5967.5048 17.6697 -82238.9111 -435.6270 0.0000 0.0000 0.0000 -70865.2532 0.0000 -70865.2532 -70865.2532 0.0000 -4825.0095 -4780.0886 329585.6008 -4825.0095 -4780.0886 LINE MINIMIZER BRACKET: DX 0.00057186 0.000118052 DU -14.8639 0.591342 DUDX -52031.2 19.6484 10763.2 LINE MINIMIZER REDUCING GRADIENT FROM 121614 TO 121.614 PRESSURE: 370 -4945.95 -222.527 -85.9412 -222.527 -4985.76 29.483 -85.9412 29.483 -4545.35 GPRESSURE: 370 -4916.05 -238.204 -92.5884 -217.013 -4970.23 30.9564 -74.1211 30.7828 -4510.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2225.2475 3585.3503 5965.4913 17.0301 -82272.6694 -436.4331 0.0000 0.0000 0.0000 -70915.9834 0.0000 -70915.9834 -70915.9834 0.0000 -4825.6847 -4798.9637 329585.6008 -4825.6847 -4798.9637 PRESSURE: 371 -4987.52 -228.735 -91.1135 -228.735 -4992.78 38.2673 -91.1135 38.2673 -4545.06 GPRESSURE: 371 -4961.17 -243.891 -102.104 -224.864 -4988.13 39.3302 -85.7955 36.9619 -4513.68 ENERGY: 371 2252.3344 3594.4181 5963.8955 16.6626 -82306.6790 -434.1979 0.0000 0.0000 0.0000 -70913.5663 0.0000 -70913.5663 -70913.5663 0.0000 -4841.7878 -4820.9930 329585.6008 -4841.7878 -4820.9930 LINE MINIMIZER BRACKET: DX 0.000634295 0.000634295 DU -50.7302 2.41702 DUDX -121614 -38099.4 45735.6 PRESSURE: 372 -4962.83 -225.697 -88.1814 -225.697 -4987.1 33.4116 -88.1814 33.4116 -4543.4 GPRESSURE: 372 -4936.14 -241.051 -96.7823 -220.871 -4978.02 34.6611 -79.2731 33.4997 -4511.65 ENERGY: 372 2233.0253 3587.8368 5964.7133 16.8297 -82288.1114 -435.7943 0.0000 0.0000 0.0000 -70921.5007 0.0000 -70921.5007 -70921.5007 0.0000 -4831.1082 -4808.6013 329585.6008 -4831.1082 -4808.6013 LINE MINIMIZER BRACKET: DX 0.000288312 0.000345983 DU -5.51734 7.93437 DUDX -38099.4 -37.1111 45735.6 LINE MINIMIZER REDUCING GRADIENT FROM 111794 TO 111.794 PRESSURE: 373 -4950.25 -229.185 -79.7811 -229.185 -4983.39 29.9874 -79.7811 29.9874 -4553.84 GPRESSURE: 373 -4932.73 -242.088 -88.9023 -220.8 -4987.06 32.3017 -71.2282 31.3215 -4526.63 ENERGY: 373 2224.5120 3582.1372 5963.3522 16.4255 -82303.3626 -434.7136 0.0000 0.0000 0.0000 -70951.6492 0.0000 -70951.6492 -70951.6492 0.0000 -4829.1619 -4815.4731 329585.6008 -4829.1619 -4815.4731 PRESSURE: 374 -4940.83 -232.401 -71.4749 -232.401 -4983.47 26.555 -71.4749 26.555 -4567.4 GPRESSURE: 374 -4929.47 -243.021 -81.0999 -220.622 -4996.94 29.9451 -63.3329 29.1504 -4541.85 ENERGY: 374 2222.6823 3579.3580 5962.1097 16.1202 -82318.7050 -432.9261 0.0000 0.0000 0.0000 -70971.3610 0.0000 -70971.3610 -70971.3610 0.0000 -4830.5663 -4822.7524 329585.6008 -4830.5663 -4822.7524 PRESSURE: 375 -4931.75 -237.625 -55.0526 -237.625 -4995.12 20.1679 -55.0526 20.1679 -4603.46 GPRESSURE: 375 -4923.64 -244.21 -65.6536 -219.583 -5019.33 25.7471 -47.836 25.3425 -4572.63 ENERGY: 375 2239.2302 3582.5030 5959.9837 15.8048 -82349.6688 -427.2294 0.0000 0.0000 0.0000 -70979.3764 0.0000 -70979.3764 -70979.3764 0.0000 -4843.4415 -4838.5362 329585.6008 -4843.4415 -4838.5362 PRESSURE: 376 -4952.33 -243.501 -23.2781 -243.501 -5064.46 8.88068 -23.2781 8.88068 -4712.44 GPRESSURE: 376 -4914.31 -244.376 -35.5374 -215.125 -5074.55 19.107 -18.1323 19.3739 -4636.64 ENERGY: 376 2354.3474 3623.1544 5957.1700 16.3466 -82412.9856 -407.2101 0.0000 0.0000 0.0000 -70869.1773 0.0000 -70869.1773 -70869.1773 0.0000 -4909.7417 -4875.1648 329585.6008 -4909.7417 -4875.1648 LINE MINIMIZER BRACKET: DX 0.000632845 0.00126569 DU -8.01546 110.199 DUDX -45903.8 20319 154027 PRESSURE: 377 -4933.21 -236.184 -60.0571 -236.184 -4989.89 22.0555 -60.0571 22.0555 -4591.03 GPRESSURE: 377 -4925.39 -243.93 -70.3637 -219.993 -5012.05 26.9504 -52.5428 26.4307 -4563.06 ENERGY: 377 2231.2483 3580.3028 5960.5872 15.8601 -82340.0910 -429.2863 0.0000 0.0000 0.0000 -70981.3790 0.0000 -70981.3790 -70981.3790 0.0000 -4838.0441 -4833.5004 329585.6008 -4838.0441 -4833.5004 LINE MINIMIZER BRACKET: DX 0.000437925 0.00019492 DU -10.018 2.00256 DUDX -45903.8 -118.191 20319 PRESSURE: 378 -4933.03 -236.338 -59.5558 -236.338 -4990.35 21.8508 -59.5558 21.8508 -4592.24 GPRESSURE: 378 -4925.23 -243.965 -69.8924 -219.961 -5012.77 26.8133 -52.0704 26.3048 -4564.03 ENERGY: 378 2231.9305 3580.4736 5960.5248 15.8529 -82341.0590 -429.0927 0.0000 0.0000 0.0000 -70981.3699 0.0000 -70981.3699 -70981.3699 0.0000 -4838.5403 -4834.0110 329585.6008 -4838.5403 -4834.0110 LINE MINIMIZER BRACKET: DX 0.000437925 1.9492e-05 DU -10.018 0.0090871 DUDX -45903.8 -118.191 1923.64 PRESSURE: 379 -4933.2 -236.197 -60.0063 -236.197 -4989.94 22.034 -60.0063 22.034 -4591.15 GPRESSURE: 379 -4925.38 -243.932 -70.3156 -219.988 -5012.13 26.936 -52.4951 26.4175 -4563.16 ENERGY: 379 2231.3161 3580.3196 5960.5809 15.8593 -82340.1915 -429.2668 0.0000 0.0000 0.0000 -70981.3825 0.0000 -70981.3825 -70981.3825 0.0000 -4838.0966 -4833.5549 329585.6008 -4838.0966 -4833.5549 LINE MINIMIZER BRACKET: DX 1.97111e-06 1.75209e-05 DU -0.00349166 0.0125788 DUDX -118.191 88.2531 1923.64 LINE MINIMIZER REDUCING GRADIENT FROM 93711 TO 93.711 PRESSURE: 380 -4959.49 -240.024 -62.3935 -240.024 -4997.49 25.5379 -62.3935 25.5379 -4613.9 GPRESSURE: 380 -4949.26 -246.709 -70.2597 -218.269 -5015.82 34.4898 -55.8391 34.2095 -4594.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2221.4499 3575.6457 5958.2229 16.0623 -82371.3562 -425.9294 0.0000 0.0000 0.0000 -71025.9049 0.0000 -71025.9049 -71025.9049 0.0000 -4856.9561 -4853.0472 329585.6008 -4856.9561 -4853.0472 PRESSURE: 381 -4996.02 -242.926 -64.3618 -242.926 -5015.85 29.1786 -64.3618 29.1786 -4648.04 GPRESSURE: 381 -4974 -248.588 -70.2359 -215.741 -5020.29 42.6701 -59.1736 42.5408 -4626.73 ENERGY: 381 2233.1218 3579.6067 5956.2693 16.6557 -82402.8343 -420.3482 0.0000 0.0000 0.0000 -71037.5292 0.0000 -71037.5292 -71037.5292 0.0000 -4886.6340 -4873.6746 329585.6008 -4886.6340 -4873.6746 PRESSURE: 382 -5101.1 -245.631 -67.187 -245.631 -5084.91 37.4024 -67.187 37.4024 -4750.85 GPRESSURE: 382 -5027.42 -249.318 -70.2275 -207.974 -5031.28 61.5768 -65.7796 61.2834 -4697.61 ENERGY: 382 2321.5959 3613.4202 5953.5638 19.1195 -82467.1765 -402.4114 0.0000 0.0000 0.0000 -70961.8885 0.0000 -70961.8885 -70961.8885 0.0000 -4978.9555 -4918.7690 329585.6008 -4978.9555 -4918.7690 LINE MINIMIZER BRACKET: DX 0.000650127 0.00130025 DU -11.6243 75.6407 DUDX -43332.4 7256.5 109250 PRESSURE: 383 -4990.06 -242.572 -64.1015 -242.572 -5012.57 28.6546 -64.1015 28.6546 -4642.41 GPRESSURE: 383 -4970.32 -248.38 -70.239 -216.161 -5019.64 41.4594 -58.695 41.3141 -4621.91 ENERGY: 383 2230.1024 3578.5016 5956.5263 16.5450 -82398.2681 -421.2924 0.0000 0.0000 0.0000 -71037.8851 0.0000 -71037.8851 -71037.8851 0.0000 -4881.6781 -4870.6230 329585.6008 -4881.6781 -4870.6230 LINE MINIMIZER BRACKET: DX 0.000556287 9.38405e-05 DU -11.9802 0.355886 DUDX -43332.4 -60.2171 7256.5 LINE MINIMIZER REDUCING GRADIENT FROM 91199.7 TO 91.1997 PRESSURE: 384 -5007.67 -240.794 -57.6738 -240.794 -5042.83 27.6753 -57.6738 27.6753 -4619.38 GPRESSURE: 384 -4983.27 -251.553 -63.1028 -220.013 -5040.85 41.8343 -53.0468 42.6462 -4604.76 ENERGY: 384 2226.1891 3573.3375 5954.5393 16.5909 -82431.1227 -418.9441 0.0000 0.0000 0.0000 -71079.4099 0.0000 -71079.4099 -71079.4099 0.0000 -4889.9614 -4876.2925 329585.6008 -4889.9614 -4876.2925 PRESSURE: 385 -5034.35 -238.075 -51.2216 -238.075 -5082.56 26.6364 -51.2216 26.6364 -4608.41 GPRESSURE: 385 -4996.43 -253.91 -56.4686 -223.062 -5063.11 42.4307 -47.7998 44.1725 -4590.77 ENERGY: 385 2241.9971 3576.2606 5952.8980 16.8541 -82464.5358 -414.7370 0.0000 0.0000 0.0000 -71091.2630 0.0000 -71091.2630 -71091.2630 0.0000 -4908.4409 -4883.4356 329585.6008 -4908.4409 -4883.4356 PRESSURE: 386 -5114.45 -230.224 -38.3224 -230.224 -5190.32 24.3791 -38.3224 24.3791 -4622.14 GPRESSURE: 386 -5023.01 -256.529 -44.8272 -227.223 -5110.6 44.4339 -38.6588 47.8781 -4571.66 ENERGY: 386 2333.1710 3606.0287 5950.6375 18.0358 -82532.7085 -400.7620 0.0000 0.0000 0.0000 -71025.5976 0.0000 -71025.5976 -71025.5976 0.0000 -4975.6370 -4901.7553 329585.6008 -4975.6370 -4901.7553 LINE MINIMIZER BRACKET: DX 0.000618697 0.00123739 DU -11.8531 65.6655 DUDX -43142.7 4899.08 101058 PRESSURE: 387 -5031.21 -238.409 -51.8828 -238.409 -5078.06 26.7395 -51.8828 26.7395 -4608.97 GPRESSURE: 387 -4995.07 -253.723 -57.125 -222.801 -5060.76 42.3528 -48.317 44.0031 -4592.05 ENERGY: 387 2239.4831 3575.5955 5953.0494 16.8174 -82461.0976 -415.2501 0.0000 0.0000 0.0000 -71091.4023 0.0000 -71091.4023 -71091.4023 0.0000 -4906.0804 -4882.6294 329585.6008 -4906.0804 -4882.6294 LINE MINIMIZER BRACKET: DX 0.0005557 6.29965e-05 DU -11.9924 0.139266 DUDX -43142.7 7.3697 4899.08 LINE MINIMIZER REDUCING GRADIENT FROM 102230 TO 102.23 PRESSURE: 388 -5039.31 -231.169 -53.0899 -231.169 -5094.17 28.6066 -53.0899 28.6066 -4644.67 GPRESSURE: 388 -5002.32 -252.687 -57.4131 -221.776 -5071.98 38.7203 -47.306 42.5651 -4612.66 ENERGY: 388 2230.1176 3572.8857 5950.9359 16.9819 -82494.6095 -411.0448 0.0000 0.0000 0.0000 -71134.7332 0.0000 -71134.7332 -71134.7332 0.0000 -4926.0486 -4895.6525 329585.6008 -4926.0486 -4895.6525 PRESSURE: 389 -5057.36 -223.608 -53.8434 -223.608 -5120.09 30.5391 -53.8434 30.5391 -4692.02 GPRESSURE: 389 -5009.86 -251.455 -57.5086 -220.568 -5084.1 35.6318 -46.1815 41.6465 -4636 ENERGY: 389 2238.3827 3578.4086 5949.1524 17.4223 -82528.8156 -404.8474 0.0000 0.0000 0.0000 -71150.2971 0.0000 -71150.2971 -71150.2971 0.0000 -4956.4903 -4909.9863 329585.6008 -4956.4903 -4909.9863 PRESSURE: 390 -5123.87 -207.404 -53.9022 -207.404 -5201.09 34.6771 -53.9022 34.6771 -4821.51 GPRESSURE: 390 -5026.49 -248.229 -57.0047 -217.542 -5110.64 31.2339 -43.6308 41.4371 -4690.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2307.7589 3614.3487 5946.5960 19.2323 -82599.3427 -386.4859 0.0000 0.0000 0.0000 -71097.8927 0.0000 -71097.8927 -71097.8927 0.0000 -5048.8221 -4942.6209 329585.6008 -5048.8221 -4942.6209 LINE MINIMIZER BRACKET: DX 0.000560422 0.00112084 DU -15.5639 52.4044 DUDX -52650.4 -3007.42 96723.6 PRESSURE: 391 -5062.26 -222.068 -53.9301 -222.068 -5126.42 30.9148 -53.9301 30.9148 -4702.85 GPRESSURE: 391 -5011.5 -251.198 -57.4936 -220.315 -5086.6 35.0621 -45.936 41.512 -4640.96 ENERGY: 391 2242.1495 3580.5057 5948.8357 17.5455 -82535.7485 -403.3697 0.0000 0.0000 0.0000 -71150.0818 0.0000 -71150.0818 -71150.0818 0.0000 -4963.8456 -4913.0196 329585.6008 -4963.8456 -4913.0196 LINE MINIMIZER BRACKET: DX 0.000560422 0.000112084 DU -15.5639 0.215301 DUDX -52650.4 -3007.42 6934.11 PRESSURE: 392 -5058.84 -223.114 -53.8653 -223.114 -5122.02 30.6535 -53.8653 30.6535 -4695.29 GPRESSURE: 392 -5010.38 -251.352 -57.4994 -220.467 -5084.9 35.456 -46.1014 41.6033 -4637.51 ENERGY: 392 2239.4574 3579.0133 5949.0543 17.4586 -82530.9492 -404.4050 0.0000 0.0000 0.0000 -71150.3706 0.0000 -71150.3706 -71150.3706 0.0000 -4958.7150 -4910.9310 329585.6008 -4958.7150 -4910.9310 LINE MINIMIZER BRACKET: DX 3.41989e-05 7.78855e-05 DU -0.0734518 0.288753 DUDX -3007.42 25.5917 6934.11 LINE MINIMIZER REDUCING GRADIENT FROM 97075.8 TO 97.0758 PRESSURE: 393 -5065.5 -227.284 -60.9779 -227.284 -5129.04 31.8728 -60.9779 31.8728 -4670.11 GPRESSURE: 393 -5018.36 -252.207 -60.8714 -221.873 -5087.17 31.9412 -52.6858 42.5409 -4623.34 ENERGY: 393 2232.3875 3576.3747 5947.2204 16.8312 -82564.9058 -399.6632 0.0000 0.0000 0.0000 -71191.7552 0.0000 -71191.7552 -71191.7552 0.0000 -4954.8820 -4909.6243 329585.6008 -4954.8820 -4909.6243 PRESSURE: 394 -5081.83 -230.242 -68.2614 -230.242 -5144.93 33.299 -68.2614 33.299 -4655.96 GPRESSURE: 394 -5027.31 -252.422 -64.2271 -222.665 -5090 28.8478 -59.3096 43.7863 -4611.93 ENERGY: 394 2242.3955 3580.6850 5945.6754 16.5747 -82599.6234 -393.2275 0.0000 0.0000 0.0000 -71207.5203 0.0000 -71207.5203 -71207.5203 0.0000 -4960.9057 -4909.7462 329585.6008 -4960.9057 -4909.7462 PRESSURE: 395 -5143.47 -232.668 -83.4964 -232.668 -5203.53 36.5829 -83.4964 36.5829 -4660.49 GPRESSURE: 395 -5048.14 -251.133 -71.0902 -222.607 -5097.42 23.7964 -72.8305 47.0469 -4597.13 ENERGY: 395 2313.4784 3610.0846 5943.4208 17.0759 -82671.3500 -375.2569 0.0000 0.0000 0.0000 -71162.5472 0.0000 -71162.5472 -71162.5472 0.0000 -5002.4952 -4914.2320 329585.6008 -5002.4952 -4914.2320 LINE MINIMIZER BRACKET: DX 0.000558396 0.00111679 DU -15.7651 44.9731 DUDX -51092 -5298.59 85888.2 PRESSURE: 396 -5086.24 -230.728 -69.7628 -230.728 -5149.13 33.6401 -69.7628 33.6401 -4654.41 GPRESSURE: 396 -5029.21 -252.43 -64.9212 -222.791 -5090.58 28.3127 -60.6618 44.1052 -4609.93 ENERGY: 396 2246.4422 3582.3796 5945.4004 16.5656 -82606.6278 -391.7372 0.0000 0.0000 0.0000 -71207.5771 0.0000 -71207.5771 -71207.5771 0.0000 -4963.2570 -4909.9054 329585.6008 -4963.2570 -4909.9054 LINE MINIMIZER BRACKET: DX 0.000111679 0.00100511 DU -0.0568062 45.03 DUDX -5298.59 3841.23 85888.2 PRESSURE: 397 -5084.24 -230.525 -69.0998 -230.525 -5147.23 33.4788 -69.0998 33.4788 -4655 GPRESSURE: 397 -5028.36 -252.436 -64.615 -222.744 -5090.32 28.5356 -60.0661 43.9542 -4610.76 ENERGY: 397 2244.5715 3581.5972 5945.5204 16.5679 -82603.5176 -392.4036 0.0000 0.0000 0.0000 -71207.6641 0.0000 -71207.6641 -71207.6641 0.0000 -4962.1541 -4909.8115 329585.6008 -4962.1541 -4909.8115 LINE MINIMIZER BRACKET: DX 6.23692e-05 4.931e-05 DU -0.143753 0.0869473 DUDX -5298.59 -193.6 3841.23 PRESSURE: 398 -5084.44 -230.544 -69.1638 -230.544 -5147.43 33.4905 -69.1638 33.4905 -4654.94 GPRESSURE: 398 -5028.46 -252.433 -64.643 -222.746 -5090.35 28.5091 -60.1235 43.9643 -4610.68 ENERGY: 398 2244.7526 3581.6730 5945.5083 16.5675 -82603.8368 -392.3375 0.0000 0.0000 0.0000 -71207.6728 0.0000 -71207.6728 -71207.6728 0.0000 -4962.2709 -4909.8305 329585.6008 -4962.2709 -4909.8305 LINE MINIMIZER BRACKET: DX 4.931e-06 4.4379e-05 DU -0.00873411 0.0956814 DUDX -193.6 209.983 3841.23 PRESSURE: 399 -5084.42 -230.542 -69.1575 -230.542 -5147.41 33.4894 -69.1575 33.4894 -4654.95 GPRESSURE: 399 -5028.45 -252.433 -64.6404 -222.746 -5090.35 28.512 -60.118 43.9633 -4610.69 ENERGY: 399 2244.7344 3581.6654 5945.5095 16.5676 -82603.8060 -392.3441 0.0000 0.0000 0.0000 -71207.6732 0.0000 -71207.6732 -71207.6732 0.0000 -4962.2605 -4909.8299 329585.6008 -4962.2605 -4909.8299 LINE MINIMIZER BRACKET: DX 4.4379e-06 4.931e-07 DU -0.00911016 0.000376045 DUDX -193.6 169.632 209.983 PRESSURE: 400 -5084.41 -230.541 -69.1524 -230.541 -5147.39 33.4872 -69.1524 33.4872 -4654.95 GPRESSURE: 400 -5028.45 -252.434 -64.6386 -222.747 -5090.35 28.5129 -60.1134 43.9612 -4610.7 TIMING: 400 CPU: 60.5059, 0.14516/step Wall: 60.5059, 0.14516/step, 0.14516 hours remaining, 2578.902344 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 2244.7181 3581.6586 5945.5106 16.5676 -82603.7787 -392.3501 0.0000 0.0000 0.0000 -71207.6739 0.0000 -71207.6739 -71207.6739 0.0000 -4962.2516 -4909.8299 329585.6008 -4962.2516 -4909.8299 LINE MINIMIZER BRACKET: DX 3.99411e-06 4.4379e-07 DU -0.00980122 0.000691065 DUDX -193.6 133.352 169.632 PRESSURE: 401 -5084.38 -230.539 -69.1465 -230.539 -5147.37 33.4876 -69.1465 33.4876 -4654.96 GPRESSURE: 401 -5028.43 -252.434 -64.6356 -222.746 -5090.34 28.5165 -60.1081 43.9618 -4610.7 ENERGY: 401 2244.7034 3581.6525 5945.5116 16.5676 -82603.7498 -392.3554 0.0000 0.0000 0.0000 -71207.6701 0.0000 -71207.6701 -71207.6701 0.0000 -4962.2385 -4909.8246 329585.6008 -4962.2385 -4909.8246 LINE MINIMIZER BRACKET: DX 3.99411e-07 4.4379e-07 DU -0.00375294 0.000691065 DUDX 100.623 133.352 169.632 PRESSURE: 402 -5084.41 -230.541 -69.1524 -230.541 -5147.39 33.4872 -69.1524 33.4872 -4654.95 GPRESSURE: 402 -5028.45 -252.434 -64.6386 -222.747 -5090.35 28.5129 -60.1134 43.9612 -4610.7 ENERGY: 402 2244.7181 3581.6586 5945.5106 16.5676 -82603.7787 -392.3501 0.0000 0.0000 0.0000 -71207.6739 0.0000 -71207.6739 -71207.6739 0.0000 -4962.2516 -4909.8299 329585.6008 -4962.2516 -4909.8299 LINE MINIMIZER REDUCING GRADIENT FROM 101114 TO 101.114 PRESSURE: 403 -5080.7 -225.776 -70.102 -225.776 -5159.77 38.6083 -70.102 38.6083 -4644.12 GPRESSURE: 403 -5032.46 -246.331 -64.8497 -218.47 -5101.38 34.7205 -64.829 47.5153 -4616.9 ENERGY: 403 2236.9745 3583.5393 5943.1399 15.9736 -82643.2366 -385.0756 0.0000 0.0000 0.0000 -71248.6849 0.0000 -71248.6849 -71248.6849 0.0000 -4961.5310 -4916.9129 329585.6008 -4961.5310 -4916.9129 PRESSURE: 404 -5086.93 -220.179 -71.1362 -220.179 -5181.5 43.8675 -71.1362 43.8675 -4644.4 GPRESSURE: 404 -5037.81 -239.813 -65.4005 -213.643 -5113.38 41.3498 -69.9567 51.5409 -4625.92 ENERGY: 404 2245.7612 3591.9074 5940.9990 15.7387 -82683.6954 -376.2163 0.0000 0.0000 0.0000 -71265.5054 0.0000 -71265.5054 -71265.5054 0.0000 -4970.9454 -4925.7038 329585.6008 -4970.9454 -4925.7038 PRESSURE: 405 -5128.59 -206.689 -73.656 -206.689 -5252.28 54.5314 -73.656 54.5314 -4677.04 GPRESSURE: 405 -5052.04 -225.629 -67.6234 -202.554 -5139.53 55.5506 -81.5279 60.6145 -4651.26 ENERGY: 405 2313.2108 3628.1354 5937.4318 16.3095 -82766.8875 -353.7045 0.0000 0.0000 0.0000 -71225.5045 0.0000 -71225.5045 -71225.5045 0.0000 -5019.3025 -4947.6093 329585.6008 -5019.3025 -4947.6093 LINE MINIMIZER BRACKET: DX 0.000526535 0.00105307 DU -16.8205 40.0009 DUDX -54875.1 -8515.93 84766.4 PRESSURE: 406 -5089.38 -218.96 -71.37 -218.96 -5186.91 44.8974 -71.37 44.8974 -4645.75 GPRESSURE: 406 -5039.06 -238.46 -65.5638 -212.61 -5115.83 42.6856 -71.045 52.3554 -4628.02 ENERGY: 406 2249.5078 3594.3603 5940.5989 15.7340 -82691.8796 -374.2539 0.0000 0.0000 0.0000 -71265.9325 0.0000 -71265.9325 -71265.9325 0.0000 -4974.0117 -4927.6384 329585.6008 -4974.0117 -4927.6384 LINE MINIMIZER BRACKET: DX 0.000105307 0.000947763 DU -0.427066 40.428 DUDX -8515.93 774.752 84766.4 PRESSURE: 407 -5089.11 -219.091 -71.3438 -219.091 -5186.33 44.7882 -71.3438 44.7882 -4645.61 GPRESSURE: 407 -5038.93 -238.604 -65.5455 -212.72 -5115.56 42.5449 -70.9332 52.2655 -4627.82 ENERGY: 407 2249.1032 3594.1033 5940.6385 15.7338 -82691.0550 -374.4530 0.0000 0.0000 0.0000 -71265.9291 0.0000 -71265.9291 -71265.9291 0.0000 -4973.6815 -4927.4368 329585.6008 -4973.6815 -4927.4368 LINE MINIMIZER BRACKET: DX 1.05307e-05 0.000947763 DU -0.00341074 40.428 DUDX -154.693 774.752 84766.4 PRESSURE: 408 -5089.27 -219.011 -71.3604 -219.011 -5186.7 44.8629 -71.3604 44.8629 -4645.7 GPRESSURE: 408 -5039.01 -238.515 -65.5572 -212.653 -5115.74 42.6407 -71.0055 52.3275 -4627.95 ENERGY: 408 2249.3644 3594.2694 5940.6128 15.7339 -82691.5851 -374.3242 0.0000 0.0000 0.0000 -71265.9288 0.0000 -71265.9288 -71265.9288 0.0000 -4973.8905 -4927.5629 329585.6008 -4973.8905 -4927.5629 LINE MINIMIZER BRACKET: DX 3.71309e-06 0.000947763 DU -0.00372897 40.428 DUDX 446.982 774.752 84766.4 PRESSURE: 409 -5089.38 -218.96 -71.37 -218.96 -5186.91 44.8974 -71.37 44.8974 -4645.75 GPRESSURE: 409 -5039.06 -238.46 -65.5638 -212.61 -5115.83 42.6856 -71.045 52.3554 -4628.02 ENERGY: 409 2249.5078 3594.3603 5940.5989 15.7340 -82691.8796 -374.2539 0.0000 0.0000 0.0000 -71265.9325 0.0000 -71265.9325 -71265.9325 0.0000 -4974.0117 -4927.6384 329585.6008 -4974.0117 -4927.6384 LINE MINIMIZER REDUCING GRADIENT FROM 102161 TO 102.161 PRESSURE: 410 -5088.98 -226.041 -66.5073 -226.041 -5183.59 44.8243 -66.5073 44.8243 -4660.32 GPRESSURE: 410 -5052.52 -246.078 -64.6711 -222.309 -5120.99 43.2173 -72.6485 49.1323 -4651.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2242.3342 3596.6989 5938.1764 15.1065 -82735.8885 -365.3399 0.0000 0.0000 0.0000 -71308.9124 0.0000 -71308.9124 -71308.9124 0.0000 -4977.6312 -4941.5284 329585.6008 -4977.6312 -4941.5284 PRESSURE: 411 -5097.14 -232.882 -61.5917 -232.882 -5189.25 44.7459 -61.5917 44.7459 -4683.99 GPRESSURE: 411 -5066.57 -253.645 -63.9415 -231.916 -5126.86 43.9956 -74.354 46.2603 -4674.72 ENERGY: 411 2246.2155 3604.5692 5936.0174 14.7425 -82780.7369 -354.8415 0.0000 0.0000 0.0000 -71334.0338 0.0000 -71334.0338 -71334.0338 0.0000 -4990.1255 -4956.0494 329585.6008 -4990.1255 -4956.0494 PRESSURE: 412 -5139.21 -245.918 -51.3122 -245.918 -5227.96 44.8569 -51.3122 44.8569 -4758.65 GPRESSURE: 412 -5096.59 -268.714 -62.6496 -250.895 -5141.11 46.3843 -77.8023 41.6402 -4724.22 ENERGY: 412 2287.1985 3636.9836 5932.5179 14.8178 -82873.1414 -329.0823 0.0000 0.0000 0.0000 -71330.7060 0.0000 -71330.7060 -71330.7060 0.0000 -5041.9389 -4987.3083 329585.6008 -5041.9389 -4987.3083 LINE MINIMIZER BRACKET: DX 0.000507581 0.00101516 DU -25.1214 3.32783 DUDX -67052 -31903.2 38764 PRESSURE: 413 -5112.01 -238.988 -56.9253 -238.988 -5202.26 44.7474 -56.9253 44.7474 -4713.47 GPRESSURE: 413 -5079.92 -260.581 -63.2459 -240.641 -5132.88 44.9555 -75.8327 43.987 -4696.92 ENERGY: 413 2259.2999 3616.5059 5934.2933 14.6428 -82822.2327 -343.9528 0.0000 0.0000 0.0000 -71341.4436 0.0000 -71341.4436 -71341.4436 0.0000 -5009.2443 -4969.9064 329585.6008 -5009.2443 -4969.9064 LINE MINIMIZER BRACKET: DX 0.000460286 0.000554876 DU -7.4098 10.7376 DUDX -31903.2 57.7375 38764 LINE MINIMIZER REDUCING GRADIENT FROM 121326 TO 121.326 PRESSURE: 414 -5103.65 -239.768 -52.0688 -239.768 -5185.92 32.5518 -52.0688 32.5518 -4693.94 GPRESSURE: 414 -5077.7 -259.195 -58.2762 -241.952 -5124.19 34.5622 -72.0904 31.1398 -4684.46 ENERGY: 414 2253.4781 3616.0242 5931.6491 14.1706 -82870.5365 -330.5365 0.0000 0.0000 0.0000 -71385.7510 0.0000 -71385.7510 -71385.7510 0.0000 -4994.5018 -4962.1149 329585.6008 -4994.5018 -4962.1149 PRESSURE: 415 -5105.38 -240.129 -47.2032 -240.129 -5180.04 20.5693 -47.2032 20.5693 -4685.11 GPRESSURE: 415 -5076.67 -257.583 -53.329 -243.043 -5116.95 24.4751 -68.3013 18.6322 -4673.5 ENERGY: 415 2262.3718 3621.3847 5929.3159 14.2025 -82919.9140 -315.4109 0.0000 0.0000 0.0000 -71408.0499 0.0000 -71408.0499 -71408.0499 0.0000 -4990.1762 -4955.7081 329585.6008 -4990.1762 -4955.7081 PRESSURE: 416 -5139.14 -239.668 -36.891 -239.668 -5199.26 -2.64303 -36.891 -2.64303 -4699.05 GPRESSURE: 416 -5078.15 -253.795 -42.993 -244.729 -5106.44 5.19597 -60.0144 -5.40702 -4655.68 ENERGY: 416 2324.0137 3649.6401 5925.5547 15.6913 -83021.8160 -279.8347 0.0000 0.0000 0.0000 -71386.7510 0.0000 -71386.7510 -71386.7510 0.0000 -5012.4849 -4946.7573 329585.6008 -5012.4849 -4946.7573 LINE MINIMIZER BRACKET: DX 0.000456168 0.000912336 DU -22.2989 21.299 DUDX -72935.1 -24711.7 71534.7 PRESSURE: 417 -5110.22 -240.167 -44.6862 -240.167 -5180.99 14.4743 -44.6862 14.4743 -4684.65 GPRESSURE: 417 -5076.63 -256.689 -50.7902 -243.55 -5113.7 19.3819 -66.3222 12.2934 -4668.36 ENERGY: 417 2272.6472 3626.4165 5928.2351 14.4078 -82945.6889 -306.9529 0.0000 0.0000 0.0000 -71410.9353 0.0000 -71410.9353 -71410.9353 0.0000 -4991.9521 -4952.8994 329585.6008 -4991.9521 -4952.8994 LINE MINIMIZER BRACKET: DX 0.000234568 0.000677768 DU -2.88535 24.1843 DUDX -24711.7 44.2844 71534.7 LINE MINIMIZER REDUCING GRADIENT FROM 136955 TO 136.955 PRESSURE: 418 -5099.94 -245.018 -49.9222 -245.018 -5183.85 25.2597 -49.9222 25.2597 -4713.35 GPRESSURE: 418 -5069.29 -256.608 -55.4417 -244.443 -5124.32 28.9993 -74.1134 20.0494 -4696.47 ENERGY: 418 2263.2813 3625.4911 5925.2527 15.1563 -82995.7238 -289.4310 0.0000 0.0000 0.0000 -71455.9735 0.0000 -71455.9735 -71455.9735 0.0000 -4999.0458 -4963.3570 329585.6008 -4999.0458 -4963.3570 PRESSURE: 419 -5101.75 -248.946 -54.9543 -248.946 -5198.64 36.7085 -54.9543 36.7085 -4753.28 GPRESSURE: 419 -5063.65 -255.858 -60.0925 -244.632 -5136.61 39.1312 -81.8881 28.3134 -4726.41 ENERGY: 419 2273.1496 3630.1644 5922.5241 16.4018 -83046.7889 -270.0783 0.0000 0.0000 0.0000 -71474.6273 0.0000 -71474.6273 -71474.6273 0.0000 -5017.8913 -4975.5575 329585.6008 -5017.8913 -4975.5575 PRESSURE: 420 -5141.64 -254.448 -64.1932 -254.448 -5264.68 61.6474 -64.1932 61.6474 -4866.46 GPRESSURE: 420 -5057.31 -252.742 -69.1336 -243.329 -5166.89 60.8929 -97.1172 46.3211 -4791.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2351.0287 3656.3069 5917.7916 20.3721 -83152.3576 -225.4930 0.0000 0.0000 0.0000 -71432.3514 0.0000 -71432.3514 -71432.3514 0.0000 -5090.9267 -5005.1976 329585.6008 -5090.9267 -5005.1976 LINE MINIMIZER BRACKET: DX 0.000423887 0.000847774 DU -18.6537 42.2759 DUDX -75154 -12967.7 112955 PRESSURE: 421 -5103.7 -249.668 -55.9666 -249.668 -5203.31 39.1498 -55.9666 39.1498 -4762.96 GPRESSURE: 421 -5062.76 -255.641 -61.0513 -244.606 -5139.49 41.2799 -83.4922 30.0761 -4732.86 ENERGY: 421 2277.5894 3631.8258 5921.9918 16.7204 -83057.5299 -265.8480 0.0000 0.0000 0.0000 -71475.2506 0.0000 -71475.2506 -71475.2506 0.0000 -5023.3234 -4978.3721 329585.6008 -5023.3234 -4978.3721 LINE MINIMIZER BRACKET: DX 8.7481e-05 0.000760293 DU -0.623311 42.8992 DUDX -12967.7 -77.4688 112955 LINE MINIMIZER REDUCING GRADIENT FROM 139871 TO 139.871 PRESSURE: 422 -5094.82 -253.698 -54.7713 -253.698 -5175.42 41.6261 -54.7713 41.6261 -4766.09 GPRESSURE: 422 -5059.69 -253.594 -58.0643 -244.675 -5121.73 41.9353 -81.8231 28.5473 -4736.3 ENERGY: 422 2270.5706 3625.9144 5918.4240 17.0897 -83110.4519 -247.6338 0.0000 0.0000 0.0000 -71526.0869 0.0000 -71526.0869 -71526.0869 0.0000 -5012.1089 -4972.5709 329585.6008 -5012.1089 -4972.5709 PRESSURE: 423 -5096.26 -257.534 -53.3673 -257.534 -5158.29 44.2103 -53.3673 44.2103 -4779.88 GPRESSURE: 423 -5056.98 -251.549 -55.0411 -244.807 -5104.77 42.7868 -80.1395 27.2105 -4740.68 ENERGY: 423 2272.1599 3624.0904 5915.0832 17.7628 -83164.6404 -227.7517 0.0000 0.0000 0.0000 -71563.2959 0.0000 -71563.2959 -71563.2959 0.0000 -5011.4787 -4967.4759 329585.6008 -5011.4787 -4967.4759 PRESSURE: 424 -5129.79 -264.678 -49.7849 -264.678 -5155.95 49.0004 -49.7849 49.0004 -4838.03 GPRESSURE: 424 -5052.21 -247.525 -48.603 -245.314 -5072.74 44.1965 -76.4506 24.2698 -4750.72 ENERGY: 424 2301.5259 3632.6394 5909.0813 19.9708 -83276.4876 -182.5903 0.0000 0.0000 0.0000 -71595.8606 0.0000 -71595.8606 -71595.8606 0.0000 -5041.2545 -4958.5587 329585.6008 -5041.2545 -4958.5587 PRESSURE: 425 -5315.66 -275.421 -41.2275 -275.421 -5273.73 58.8223 -41.2275 58.8223 -5075.81 GPRESSURE: 425 -5040.13 -238.189 -34.9794 -245.971 -5010.23 46.6274 -68.3637 18.2907 -4774.18 ENERGY: 425 2469.5917 3697.9493 5899.7531 27.4995 -83513.6287 -67.2323 0.0000 0.0000 0.0000 -71486.0674 0.0000 -71486.0674 -71486.0674 0.0000 -5221.7329 -4941.5143 329585.6008 -5221.7329 -4941.5143 LINE MINIMIZER BRACKET: DX 0.000826557 0.00165311 DU -32.5647 109.793 DUDX -73225.6 -4912.98 140339 PRESSURE: 426 -5141.3 -265.971 -48.9481 -265.971 -5160.31 50.0005 -48.9481 50.0005 -4854.61 GPRESSURE: 426 -5051.24 -246.678 -47.2393 -245.407 -5066.35 44.5134 -75.6385 23.7278 -4752.98 ENERGY: 426 2311.6605 3636.2904 5907.9895 20.5437 -83299.3650 -172.6341 0.0000 0.0000 0.0000 -71595.5149 0.0000 -71595.5149 -71595.5149 0.0000 -5052.0720 -4956.8555 329585.6008 -5052.0720 -4956.8555 LINE MINIMIZER BRACKET: DX 0.000826557 0.000165311 DU -32.5647 0.345695 DUDX -73225.6 -4912.98 9031.22 PRESSURE: 427 -5133.61 -265.143 -49.494 -265.143 -5157.24 49.3594 -49.494 49.3594 -4843.65 GPRESSURE: 427 -5051.84 -247.236 -48.1246 -245.351 -5070.44 44.3177 -76.1678 24.0878 -4751.5 ENERGY: 427 2304.9165 3633.8465 5908.6943 20.1669 -83284.4628 -179.1351 0.0000 0.0000 0.0000 -71595.9739 0.0000 -71595.9739 -71595.9739 0.0000 -5044.8310 -4957.9265 329585.6008 -5044.8310 -4957.9265 LINE MINIMIZER BRACKET: DX 5.79778e-05 0.000107334 DU -0.113268 0.458963 DUDX -4912.98 -35.0273 9031.22 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 197842 TO 197.842 PRESSURE: 428 -5009.92 -152.158 -116.952 -152.158 -5420.88 -19.2996 -116.952 -19.2996 -4721.08 GPRESSURE: 428 -5199.99 -218.26 -108.477 -171.429 -5556.8 42.1789 -103.879 76.4179 -4815.28 ENERGY: 428 4040.3110 3953.2796 5915.4351 24.2576 -83276.9794 -174.4915 0.0000 0.0000 0.0000 -69518.1876 0.0000 -69518.1876 -69518.1876 0.0000 -5050.6254 -5190.6931 329585.6008 -5050.6254 -5190.6931 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 2077.79 DUDX -197842 -197842 1.20866e+06 PRESSURE: 429 -5072.92 -252.447 -64.6019 -252.447 -5149.33 39.7995 -64.6019 39.7995 -4763.39 GPRESSURE: 429 -5045.56 -246.441 -58.9249 -239.003 -5107.23 42.9975 -81.863 30.2008 -4723.46 ENERGY: 429 2274.4553 3614.3271 5907.6667 17.4409 -83283.2139 -183.3162 0.0000 0.0000 0.0000 -71652.6401 0.0000 -71652.6401 -71652.6401 0.0000 -4995.2146 -4958.7479 329585.6008 -4995.2146 -4958.7479 LINE MINIMIZER BRACKET: DX 0.000574631 0.00352137 DU -56.6662 2134.45 DUDX -197842 668.565 1.20866e+06 PRESSURE: 430 -5078.36 -253.783 -63.1716 -253.783 -5149.46 40.7518 -63.1716 40.7518 -4770.49 GPRESSURE: 430 -5045.8 -246.589 -57.8722 -239.715 -5103.09 43.1048 -81.3178 29.5646 -4725.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2273.4201 3615.3640 5907.7429 17.6718 -83283.3398 -182.9689 0.0000 0.0000 0.0000 -71652.1099 0.0000 -71652.1099 -71652.1099 0.0000 -4999.4358 -4958.2014 329585.6008 -4999.4358 -4958.2014 LINE MINIMIZER BRACKET: DX 5.74631e-05 0.00352137 DU -0.5302 2134.45 DUDX -19175.1 668.565 1.20866e+06 PRESSURE: 431 -5073.47 -252.586 -64.464 -252.586 -5149.35 39.8888 -64.464 39.8888 -4764.1 GPRESSURE: 431 -5045.59 -246.461 -58.8244 -239.079 -5106.82 43.0022 -81.8131 30.1312 -4723.69 ENERGY: 431 2274.3111 3614.4216 5907.6741 17.4636 -83283.2356 -183.2822 0.0000 0.0000 0.0000 -71652.6475 0.0000 -71652.6475 -71652.6475 0.0000 -4995.6400 -4958.6994 329585.6008 -4995.6400 -4958.6994 LINE MINIMIZER BRACKET: DX 5.17168e-05 5.74631e-06 DU -0.537622 0.00742251 DUDX -19175.1 -1315.75 668.565 PRESSURE: 432 -5073.34 -252.552 -64.5002 -252.552 -5149.34 39.8628 -64.5002 39.8628 -4763.92 GPRESSURE: 432 -5045.58 -246.457 -58.8513 -239.061 -5106.92 42.9974 -81.8271 30.1452 -4723.63 ENERGY: 432 2274.3466 3614.3976 5907.6722 17.4579 -83283.2305 -183.2908 0.0000 0.0000 0.0000 -71652.6471 0.0000 -71652.6471 -71652.6471 0.0000 -4995.5330 -4958.7120 329585.6008 -4995.5330 -4958.7120 LINE MINIMIZER BRACKET: DX 5.17168e-05 1.44983e-06 DU -0.537622 0.000399306 DUDX -19175.1 -1315.75 -815.056 PRESSURE: 433 -5073.47 -252.586 -64.464 -252.586 -5149.35 39.8888 -64.464 39.8888 -4764.1 GPRESSURE: 433 -5045.59 -246.461 -58.8244 -239.079 -5106.82 43.0022 -81.8131 30.1312 -4723.69 ENERGY: 433 2274.3111 3614.4216 5907.6741 17.4636 -83283.2356 -183.2822 0.0000 0.0000 0.0000 -71652.6475 0.0000 -71652.6475 -71652.6475 0.0000 -4995.6400 -4958.6994 329585.6008 -4995.6400 -4958.6994 LINE MINIMIZER REDUCING GRADIENT FROM 84116.8 TO 84.1168 PRESSURE: 434 -5038.64 -247.11 -62.9536 -247.11 -5103.9 32.9942 -62.9536 32.9942 -4736.25 GPRESSURE: 434 -5047.02 -246.565 -56.37 -235.67 -5090.22 36.7564 -76.0725 28.9199 -4727.67 ENERGY: 434 2264.5373 3602.3612 5906.8807 15.5262 -83292.3917 -187.7896 0.0000 0.0000 0.0000 -71690.8760 0.0000 -71690.8760 -71690.8760 0.0000 -4959.5944 -4954.9683 329585.6008 -4959.5944 -4954.9683 PRESSURE: 435 -5010.33 -241.254 -61.0498 -241.254 -5064.93 27.0082 -61.0498 27.0082 -4714.83 GPRESSURE: 435 -5051.73 -246.306 -53.659 -231.838 -5076.82 31.1407 -70.1669 28.404 -4734.72 ENERGY: 435 2280.0733 3599.9712 5906.4938 14.8029 -83301.7053 -191.1250 0.0000 0.0000 0.0000 -71691.4891 0.0000 -71691.4891 -71691.4891 0.0000 -4930.0318 -4954.4235 329585.6008 -4930.0318 -4954.4235 PRESSURE: 436 -4972.48 -228.246 -56.3675 -228.246 -5006.26 17.4403 -56.3675 17.4403 -4691.19 GPRESSURE: 436 -5070.34 -244.571 -47.7331 -222.792 -5059.55 21.5119 -58.1446 29.127 -4757.78 ENERGY: 436 2386.5949 3624.4785 5906.9531 17.0621 -83320.3901 -194.4390 0.0000 0.0000 0.0000 -71579.7405 0.0000 -71579.7405 -71579.7405 0.0000 -4889.9762 -4962.5585 329585.6008 -4889.9762 -4962.5585 LINE MINIMIZER BRACKET: DX 0.000679248 0.0013585 DU -0.613097 111.749 DUDX -28546.8 26905.4 137527 PRESSURE: 437 -5023.27 -244.132 -62.0265 -244.132 -5082.97 29.8142 -62.0265 29.8142 -4724.39 GPRESSURE: 437 -5049.1 -246.472 -55.0099 -233.743 -5082.89 33.8034 -73.0504 28.5911 -4730.93 ENERGY: 437 2269.4055 3599.9152 5906.6294 15.0002 -83297.1966 -189.6548 0.0000 0.0000 0.0000 -71695.9011 0.0000 -71695.9011 -71695.9011 0.0000 -4943.5413 -4954.3065 329585.6008 -4943.5413 -4954.3065 LINE MINIMIZER BRACKET: DX 0.000350648 0.0003286 DU -5.02518 4.41208 DUDX -28546.8 92.4132 26905.4 PRESSURE: 438 -5024.74 -244.444 -62.1354 -244.444 -5084.98 30.1198 -62.1354 30.1198 -4725.5 GPRESSURE: 438 -5048.86 -246.495 -55.16 -233.951 -5083.58 34.0888 -73.3653 28.6142 -4730.57 ENERGY: 438 2268.6157 3600.0435 5906.6496 15.0382 -83296.7174 -189.4821 0.0000 0.0000 0.0000 -71695.8526 0.0000 -71695.8526 -71695.8526 0.0000 -4945.0725 -4954.3379 329585.6008 -4945.0725 -4954.3379 LINE MINIMIZER BRACKET: DX 3.50648e-05 0.0003286 DU -0.0485461 4.41208 DUDX -2770.24 92.4132 26905.4 PRESSURE: 439 -5023.41 -244.165 -62.0353 -244.165 -5083.17 29.8458 -62.0353 29.8458 -4724.5 GPRESSURE: 439 -5049.07 -246.476 -55.0228 -233.765 -5082.96 33.8328 -73.0797 28.5944 -4730.89 ENERGY: 439 2269.3234 3599.9269 5906.6313 15.0038 -83297.1480 -189.6376 0.0000 0.0000 0.0000 -71695.9001 0.0000 -71695.9001 -71695.9001 0.0000 -4943.6929 -4954.3086 329585.6008 -4943.6929 -4954.3086 LINE MINIMIZER BRACKET: DX 3.50648e-06 0.0003286 DU -0.00103577 4.41208 DUDX -193.839 92.4132 26905.4 PRESSURE: 440 -5023.28 -244.136 -62.027 -244.136 -5082.99 29.8185 -62.027 29.8185 -4724.4 GPRESSURE: 440 -5049.09 -246.473 -55.0108 -233.745 -5082.9 33.8075 -73.0533 28.5921 -4730.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2269.3957 3599.9166 5906.6296 15.0006 -83297.1915 -189.6527 0.0000 0.0000 0.0000 -71695.9018 0.0000 -71695.9018 -71695.9018 0.0000 -4943.5602 -4954.3077 329585.6008 -4943.5602 -4954.3077 LINE MINIMIZER BRACKET: DX 3.08868e-06 4.17799e-07 DU -0.00169333 0.00065756 DUDX -193.839 58.3045 92.4132 LINE MINIMIZER REDUCING GRADIENT FROM 93358.3 TO 93.3583 PRESSURE: 441 -5023.17 -242.399 -69.3841 -242.399 -5083.47 32.7649 -69.3841 32.7649 -4712.58 GPRESSURE: 441 -5050.67 -244.896 -62.5658 -230.019 -5086.55 35.315 -76.3883 32.1716 -4729.48 ENERGY: 441 2260.6109 3596.0759 5905.9212 14.6744 -83314.6200 -192.8135 0.0000 0.0000 0.0000 -71730.1511 0.0000 -71730.1511 -71730.1511 0.0000 -4939.7401 -4955.5675 329585.6008 -4939.7401 -4955.5675 PRESSURE: 442 -5026.27 -240.298 -76.4822 -240.298 -5087.56 36.0469 -76.4822 36.0469 -4704.78 GPRESSURE: 442 -5052.99 -243.011 -70.1298 -226.003 -5091.3 37.1 -79.7352 36.1092 -4728.69 ENERGY: 442 2262.4415 3598.4104 5905.4000 14.9138 -83332.0359 -194.9575 0.0000 0.0000 0.0000 -71745.8276 0.0000 -71745.8276 -71745.8276 0.0000 -4939.5351 -4957.6605 329585.6008 -4939.5351 -4957.6605 PRESSURE: 443 -5042.45 -235.076 -89.7239 -235.076 -5107.07 43.7248 -89.7239 43.7248 -4701.47 GPRESSURE: 443 -5060.19 -238.457 -85.1379 -217.252 -5104.72 41.6592 -86.3224 45.2866 -4729.12 ENERGY: 443 2297.9346 3621.6631 5904.9189 17.0852 -83367.1396 -196.1907 0.0000 0.0000 0.0000 -71721.7285 0.0000 -71721.7285 -71721.7285 0.0000 -4950.3284 -4964.6768 329585.6008 -4950.3284 -4964.6768 LINE MINIMIZER BRACKET: DX 0.000465474 0.000930947 DU -15.6765 24.0991 DUDX -53623.5 -13881.7 65714.9 PRESSURE: 444 -5028.12 -239.527 -78.8778 -239.527 -5089.87 37.2977 -78.8778 37.2977 -4702.99 GPRESSURE: 444 -5053.98 -242.33 -72.7553 -224.586 -5093.27 37.8187 -80.8866 37.6 -4728.55 ENERGY: 444 2265.5788 3600.6823 5905.2623 15.1304 -83338.1219 -195.4670 0.0000 0.0000 0.0000 -71746.9352 0.0000 -71746.9352 -71746.9352 0.0000 -4940.3265 -4958.5986 329585.6008 -4940.3265 -4958.5986 LINE MINIMIZER BRACKET: DX 0.00016248 0.000768467 DU -1.10759 25.2067 DUDX -13881.7 -3.27142 65714.9 LINE MINIMIZER REDUCING GRADIENT FROM 71142.3 TO 71.1423 PRESSURE: 445 -5041.5 -232.796 -76.2632 -232.796 -5094.92 31.3551 -76.2632 31.3551 -4686.82 GPRESSURE: 445 -5052.95 -237.567 -70.3325 -216.687 -5095.03 31.6304 -75.3743 34.0798 -4707.6 ENERGY: 445 2262.8082 3596.3427 5904.4335 14.7462 -83356.8479 -196.3758 0.0000 0.0000 0.0000 -71774.8931 0.0000 -71774.8931 -71774.8931 0.0000 -4941.0818 -4951.8631 329585.6008 -4941.0818 -4951.8631 PRESSURE: 446 -5057.44 -225.896 -73.4387 -225.896 -5102.95 25.4537 -73.4387 25.4537 -4673.89 GPRESSURE: 446 -5052.16 -232.792 -67.9125 -208.739 -5097.27 25.5759 -69.8777 30.7812 -4687.22 ENERGY: 446 2267.7060 3596.0936 5903.7479 14.5028 -83375.6593 -196.5060 0.0000 0.0000 0.0000 -71790.1149 0.0000 -71790.1149 -71790.1149 0.0000 -4944.7606 -4945.5515 329585.6008 -4944.7606 -4945.5515 PRESSURE: 447 -5097.03 -211.036 -67.5958 -211.036 -5127.69 13.6948 -67.5958 13.6948 -4657.28 GPRESSURE: 447 -5051.19 -222.744 -63.5107 -192.176 -5102.88 13.8009 -59.4133 24.9025 -4647.57 ENERGY: 447 2300.5801 3607.8440 5902.8078 14.4388 -83413.3794 -194.3758 0.0000 0.0000 0.0000 -71782.0845 0.0000 -71782.0845 -71782.0845 0.0000 -4960.6628 -4933.8800 329585.6008 -4960.6628 -4933.8800 LINE MINIMIZER BRACKET: DX 0.000482414 0.000964828 DU -15.2218 8.03039 DUDX -44698.7 -18209.4 34967.2 PRESSURE: 448 -5069.88 -220.915 -71.4985 -220.915 -5110.11 21.4113 -71.4985 21.4113 -4666.76 GPRESSURE: 448 -5051.75 -229.37 -66.3704 -203.113 -5099 21.4846 -66.2386 28.6476 -4673.42 ENERGY: 448 2275.5138 3598.2870 5903.3605 14.4172 -83388.5696 -196.1389 0.0000 0.0000 0.0000 -71793.1298 0.0000 -71793.1298 -71793.1298 0.0000 -4948.9149 -4941.3909 329585.6008 -4948.9149 -4941.3909 LINE MINIMIZER BRACKET: DX 0.000331083 0.000633745 DU -3.01496 11.0453 DUDX -18209.4 3.99678 34967.2 LINE MINIMIZER REDUCING GRADIENT FROM 85715.5 TO 85.7155 PRESSURE: 449 -5063.76 -216.175 -73.2811 -216.175 -5104.54 25.8905 -73.2811 25.8905 -4683.75 GPRESSURE: 449 -5048.37 -230.917 -70.3381 -201.338 -5101.22 24.7098 -68.1347 32.7835 -4688.41 ENERGY: 449 2267.7969 3593.3458 5902.5756 14.3691 -83401.9071 -195.9111 0.0000 0.0000 0.0000 -71819.7308 0.0000 -71819.7308 -71819.7308 0.0000 -4950.6843 -4946.0041 329585.6008 -4950.6843 -4946.0041 PRESSURE: 450 -5060.43 -211.17 -75.1787 -211.17 -5101.69 30.7007 -75.1787 30.7007 -4704.9 GPRESSURE: 450 -5045.18 -232.463 -74.5404 -199.486 -5103.74 28.3239 -70.2852 37.3538 -4704.98 TIMING: 450 CPU: 67.8492, 0.146865/step Wall: 67.8492, 0.146865/step, 0.144825 hours remaining, 2579.285156 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 2268.3288 3592.1017 5901.9979 14.6274 -83415.3315 -194.8875 0.0000 0.0000 0.0000 -71833.1633 0.0000 -71833.1633 -71833.1633 0.0000 -4955.6704 -4951.3015 329585.6008 -4955.6704 -4951.3015 PRESSURE: 451 -5062.08 -200.067 -79.202 -200.067 -5103.57 41.1767 -79.202 41.1767 -4759.34 GPRESSURE: 451 -5039.26 -235.365 -83.5475 -195.302 -5109.12 36.572 -75.2548 47.7452 -4742.43 ENERGY: 451 2294.2115 3600.6744 5901.4604 16.1234 -83442.2036 -190.4232 0.0000 0.0000 0.0000 -71820.1571 0.0000 -71820.1571 -71820.1571 0.0000 -4974.9953 -4963.6055 329585.6008 -4974.9953 -4963.6055 LINE MINIMIZER BRACKET: DX 0.000386929 0.000773859 DU -13.4325 13.0062 DUDX -51663 -17525.9 50989.3 PRESSURE: 452 -5059.86 -208.486 -76.1838 -208.486 -5101.15 33.2621 -76.1838 33.2621 -4717.24 GPRESSURE: 452 -5043.68 -233.236 -76.7702 -198.486 -5105.02 30.2971 -71.4723 39.8423 -4713.98 ENERGY: 452 2271.7857 3592.8897 5901.7837 14.8821 -83422.1845 -194.0562 0.0000 0.0000 0.0000 -71834.8995 0.0000 -71834.8995 -71834.8995 0.0000 -4959.4156 -4954.2245 329585.6008 -4959.4156 -4954.2245 LINE MINIMIZER BRACKET: DX 0.000197516 0.000576343 DU -1.73619 14.7424 DUDX -17525.9 -64.4929 50989.3 LINE MINIMIZER REDUCING GRADIENT FROM 78678.4 TO 78.6784 PRESSURE: 453 -5049.55 -209.821 -73.4186 -209.821 -5086.19 30.9374 -73.4186 30.9374 -4708.42 GPRESSURE: 453 -5046.22 -239.73 -75.3435 -204.898 -5099.71 29.5144 -66.5008 35.3536 -4714.37 ENERGY: 453 2263.4024 3586.6063 5900.7153 15.1607 -83432.8684 -192.9650 0.0000 0.0000 0.0000 -71859.9486 0.0000 -71859.9486 -71859.9486 0.0000 -4948.0560 -4953.4340 329585.6008 -4948.0560 -4953.4340 PRESSURE: 454 -5042 -210.83 -70.6017 -210.83 -5074.08 28.744 -70.6017 28.744 -4702.83 GPRESSURE: 454 -5048.91 -246.064 -73.8086 -211.147 -5094.68 28.9125 -61.4282 31.0157 -4715.49 ENERGY: 454 2261.8446 3583.0111 5899.7780 15.6195 -83443.6803 -191.1640 0.0000 0.0000 0.0000 -71874.5911 0.0000 -71874.5911 -71874.5911 0.0000 -4939.6396 -4953.0271 329585.6008 -4939.6396 -4953.0271 PRESSURE: 455 -5034.93 -212.33 -64.5639 -212.33 -5058.1 24.8943 -64.5639 24.8943 -4701.35 GPRESSURE: 455 -5054.48 -258.75 -70.1644 -223.661 -5085.15 28.3958 -50.7255 22.9532 -4719.9 ENERGY: 455 2279.3562 3583.8102 5898.3053 17.0610 -83465.5254 -185.4319 0.0000 0.0000 0.0000 -71872.4245 0.0000 -71872.4245 -71872.4245 0.0000 -4931.4579 -4953.1767 329585.6008 -4931.4579 -4953.1767 LINE MINIMIZER BRACKET: DX 0.000385685 0.000771371 DU -14.6425 2.16657 DUDX -51545.2 -24368.5 30127.5 PRESSURE: 456 -5037.52 -211.642 -67.9573 -211.642 -5065.6 26.892 -67.9573 26.892 -4700.51 GPRESSURE: 456 -5051.4 -251.804 -72.2695 -216.807 -5090.36 28.5325 -56.7177 27.262 -4717.05 ENERGY: 456 2266.2824 3582.0579 5899.0511 16.1807 -83453.4364 -188.9458 0.0000 0.0000 0.0000 -71878.8102 0.0000 -71878.8102 -71878.8102 0.0000 -4934.5432 -4952.9368 329585.6008 -4934.5432 -4952.9368 LINE MINIMIZER BRACKET: DX 0.000345825 0.000425546 DU -4.21911 6.38569 DUDX -24368.5 39.0711 30127.5 LINE MINIMIZER REDUCING GRADIENT FROM 64348.5 TO 64.3485 PRESSURE: 457 -5047.46 -209.45 -67.0538 -209.45 -5080.4 29.1095 -67.0538 29.1095 -4711.49 GPRESSURE: 457 -5050.93 -247.165 -70.6619 -211.54 -5094.22 31.7849 -55.6335 30.4306 -4717.64 ENERGY: 457 2264.1384 3575.8216 5897.8214 16.0535 -83468.3901 -185.8640 0.0000 0.0000 0.0000 -71900.4192 0.0000 -71900.4192 -71900.4192 0.0000 -4946.4520 -4954.2651 329585.6008 -4946.4520 -4954.2651 PRESSURE: 458 -5059.28 -207.126 -66.1408 -207.126 -5097.16 31.2955 -66.1408 31.2955 -4724.81 GPRESSURE: 458 -5050.46 -242.468 -69.0883 -206.23 -5098.2 35.099 -54.5836 33.6274 -4718.66 ENERGY: 458 2266.2620 3571.6164 5896.6733 16.0194 -83483.3434 -182.2722 0.0000 0.0000 0.0000 -71915.0445 0.0000 -71915.0445 -71915.0445 0.0000 -4960.4151 -4955.7713 329585.6008 -4960.4151 -4955.7713 PRESSURE: 459 -5088.91 -202.068 -64.2907 -202.068 -5136.5 35.8708 -64.2907 35.8708 -4759.02 GPRESSURE: 459 -5049.76 -232.909 -66.0392 -195.463 -5106.46 42.1823 -52.6116 40.4267 -4722.58 ENERGY: 459 2283.3754 3569.2803 5894.6276 16.2224 -83513.5008 -173.5674 0.0000 0.0000 0.0000 -71923.5625 0.0000 -71923.5625 -71923.5625 0.0000 -4994.8108 -4959.5986 329585.6008 -4994.8108 -4959.5986 PRESSURE: 460 -5171.98 -190.041 -60.385 -190.041 -5238.58 45.0746 -60.385 45.0746 -4856.79 GPRESSURE: 460 -5049.16 -212.854 -60.1919 -172.985 -5124.18 57.4465 -49.0977 54.9391 -4737.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2369.5610 3588.7420 5891.5559 17.6673 -83574.4676 -150.0863 0.0000 0.0000 0.0000 -71857.0278 0.0000 -71857.0278 -71857.0278 0.0000 -5089.1167 -4970.1287 329585.6008 -5089.1167 -4970.1287 LINE MINIMIZER BRACKET: DX 0.000779243 0.00155849 DU -8.51805 66.5347 DUDX -28758.3 6921.93 78635.8 PRESSURE: 461 -5082.55 -203.099 -64.641 -203.099 -5128.25 34.9667 -64.641 34.9667 -4751.64 GPRESSURE: 461 -5049.87 -234.786 -66.609 -197.575 -5104.82 40.7637 -52.9693 39.0696 -4721.66 ENERGY: 461 2278.7129 3569.1018 5894.9977 16.1552 -83507.6380 -175.4130 0.0000 0.0000 0.0000 -71924.0834 0.0000 -71924.0834 -71924.0834 0.0000 -4987.4794 -4958.7822 329585.6008 -4987.4794 -4958.7822 LINE MINIMIZER BRACKET: DX 0.000628181 0.000151062 DU -9.03891 0.52086 DUDX -28758.3 -3.39994 6921.93 LINE MINIMIZER REDUCING GRADIENT FROM 76599.4 TO 76.5994 PRESSURE: 462 -5103.49 -211.504 -70.1348 -211.504 -5135.4 30.9553 -70.1348 30.9553 -4801.34 GPRESSURE: 462 -5051.71 -236.165 -71.5817 -198.729 -5092.83 36.0653 -55.0945 34.3735 -4748.23 ENERGY: 462 2276.3989 3563.3808 5892.4032 15.7604 -83542.2946 -165.6223 0.0000 0.0000 0.0000 -71959.9736 0.0000 -71959.9736 -71959.9736 0.0000 -5013.4101 -4964.2565 329585.6008 -5013.4101 -4964.2565 PRESSURE: 463 -5132.33 -219.296 -75.5078 -219.296 -5151.74 27.3157 -75.5078 27.3157 -4861.95 GPRESSURE: 463 -5053.23 -237.104 -77.0501 -199.405 -5081.75 31.7872 -57.5969 30.1648 -4777.19 ENERGY: 463 2293.5547 3564.7752 5890.2926 15.8247 -83577.1552 -153.7585 0.0000 0.0000 0.0000 -71966.4665 0.0000 -71966.4665 -71966.4665 0.0000 -5048.6729 -4970.7240 329585.6008 -5048.6729 -4970.7240 PRESSURE: 464 -5214.23 -233.13 -85.739 -233.13 -5211.62 20.8595 -85.739 20.8595 -5015.53 GPRESSURE: 464 -5055.98 -237.655 -89.2769 -199.357 -5061.89 24.0953 -63.5182 22.8474 -4841.93 ENERGY: 464 2386.2039 3588.9582 5887.5522 17.3466 -83647.4400 -123.7987 0.0000 0.0000 0.0000 -71891.1778 0.0000 -71891.1778 -71891.1778 0.0000 -5147.1282 -4986.5987 329585.6008 -5147.1282 -4986.5987 LINE MINIMIZER BRACKET: DX 0.000659316 0.00131863 DU -6.49288 75.2887 DUDX -32056.6 12487.4 101657 PRESSURE: 465 -5123.47 -217.209 -74.0062 -217.209 -5146.26 28.3212 -74.0062 28.3212 -4843.9 GPRESSURE: 465 -5052.84 -236.916 -75.4581 -199.293 -5084.77 32.9699 -56.8487 31.3174 -4768.84 ENERGY: 465 2286.7998 3563.6681 5890.8330 15.7602 -83567.3915 -157.2834 0.0000 0.0000 0.0000 -71967.6139 0.0000 -71967.6139 -71967.6139 0.0000 -5037.8777 -4968.8171 329585.6008 -5037.8777 -4968.8171 LINE MINIMIZER BRACKET: DX 0.000475008 0.000184308 DU -7.64029 1.14741 DUDX -32056.6 33.8599 12487.4 LINE MINIMIZER REDUCING GRADIENT FROM 70640.2 TO 70.6402 PRESSURE: 466 -5090.25 -206.456 -71.6561 -206.456 -5128.66 19.4308 -71.6561 19.4308 -4793.63 GPRESSURE: 466 -5044.29 -221.1 -77.8284 -189.944 -5090.67 25.0981 -53.2885 22.1356 -4740.94 ENERGY: 466 2281.0120 3556.3577 5888.8284 15.2202 -83595.7571 -147.1807 0.0000 0.0000 0.0000 -72001.5196 0.0000 -72001.5196 -72001.5196 0.0000 -5004.1818 -4958.6347 329585.6008 -5004.1818 -4958.6347 PRESSURE: 467 -5064.98 -195.479 -68.9181 -195.479 -5119.03 11.4059 -68.9181 11.4059 -4752.3 GPRESSURE: 467 -5036.33 -205.246 -80.1159 -180.604 -5097.08 18.1434 -49.6357 13.8225 -4714.52 ENERGY: 467 2291.8040 3556.1541 5887.0787 14.8891 -83624.2174 -135.2624 0.0000 0.0000 0.0000 -72009.5538 0.0000 -72009.5538 -72009.5538 0.0000 -4978.7679 -4949.3110 329585.6008 -4978.7679 -4949.3110 PRESSURE: 468 -5038.39 -172.45 -62.4656 -172.45 -5124.42 -1.89864 -62.4656 -1.89864 -4696.95 GPRESSURE: 468 -5022.46 -172.914 -84.6746 -161.408 -5112.17 7.0276 -42.2636 -0.0620718 -4666.69 ENERGY: 468 2362.8108 3577.1221 5884.2975 14.8672 -83681.8703 -105.9372 0.0000 0.0000 0.0000 -71948.7098 0.0000 -71948.7098 -71948.7098 0.0000 -4953.2529 -4933.7736 329585.6008 -4953.2529 -4933.7736 LINE MINIMIZER BRACKET: DX 0.000662662 0.00132532 DU -8.03422 60.8441 DUDX -31669.3 7178.38 84659.4 PRESSURE: 469 -5069.06 -197.543 -69.4622 -197.543 -5120.18 12.8525 -69.4622 12.8525 -4759.26 GPRESSURE: 469 -5037.75 -208.205 -79.7041 -182.35 -5095.81 19.3863 -50.3253 15.3197 -4719.28 ENERGY: 469 2288.5464 3555.6532 5887.3854 14.9348 -83618.8885 -137.6161 0.0000 0.0000 0.0000 -72009.9848 0.0000 -72009.9848 -72009.9848 0.0000 -4982.8323 -4950.9450 329585.6008 -4982.8323 -4950.9450 LINE MINIMIZER BRACKET: DX 0.000539444 0.000123218 DU -8.46518 0.430957 DUDX -31669.3 -37.3455 7178.38 LINE MINIMIZER REDUCING GRADIENT FROM 75004.6 TO 75.0046 PRESSURE: 470 -5053.32 -212.463 -66.7002 -212.463 -5086.77 19.2684 -66.7002 19.2684 -4753.01 GPRESSURE: 470 -5044.84 -220.889 -81.6035 -198.654 -5080.73 26.6948 -52.5939 23.02 -4721.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2279.4520 3552.7276 5885.9239 14.5576 -83649.6661 -125.3877 0.0000 0.0000 0.0000 -72042.3926 0.0000 -72042.3926 -72042.3926 0.0000 -4964.3660 -4949.0615 329585.6008 -4964.3660 -4949.0615 PRESSURE: 471 -5045.59 -227.328 -63.3009 -227.328 -5061.16 25.8427 -63.3009 25.8427 -4755.56 GPRESSURE: 471 -5052.74 -233.826 -83.1198 -215.182 -5066.26 34.1739 -54.515 30.8407 -4725.53 ENERGY: 471 2288.1514 3556.5838 5884.6979 14.4251 -83680.5888 -111.3384 0.0000 0.0000 0.0000 -72048.0690 0.0000 -72048.0690 -72048.0690 0.0000 -4954.1040 -4948.1734 329585.6008 -4954.1040 -4948.1734 PRESSURE: 472 -5055.27 -256.714 -54.8643 -256.714 -5033.11 38.6775 -54.8643 38.6775 -4786.97 GPRESSURE: 472 -5072.05 -260.25 -85.3624 -248.61 -5038.98 48.7841 -57.625 46.0873 -4737.86 ENERGY: 472 2358.8182 3584.7393 5882.9125 14.9712 -83743.1815 -77.6631 0.0000 0.0000 0.0000 -71979.4034 0.0000 -71979.4034 -71979.4034 0.0000 -4958.4501 -4949.6268 329585.6008 -4958.4501 -4949.6268 LINE MINIMIZER BRACKET: DX 0.000609324 0.00121865 DU -5.67633 68.6655 DUDX -31246.6 12536.9 100339 PRESSURE: 473 -5046.98 -223.066 -64.3095 -223.066 -5067.68 23.9353 -64.3095 23.9353 -4753.93 GPRESSURE: 473 -5050.38 -230.085 -82.689 -210.417 -5070.32 32.0064 -53.9718 28.5816 -4724.25 ENERGY: 473 2283.8380 3554.7824 5885.0261 14.4370 -83671.6937 -115.5558 0.0000 0.0000 0.0000 -72049.1659 0.0000 -72049.1659 -72049.1659 0.0000 -4956.1976 -4948.3149 329585.6008 -4956.1976 -4948.3149 LINE MINIMIZER BRACKET: DX 0.000434539 0.000174785 DU -6.7733 1.09697 DUDX -31246.6 -27.3257 12536.9 LINE MINIMIZER REDUCING GRADIENT FROM 71482.9 TO 71.4829 PRESSURE: 474 -5034.19 -209.78 -68.2757 -209.78 -5053.96 20.2645 -68.2757 20.2645 -4722.61 GPRESSURE: 474 -5030.5 -215.099 -84.5869 -196.379 -5047.86 28.8379 -55.7958 27.3787 -4686.89 ENERGY: 474 2282.5840 3553.8112 5883.4040 14.3011 -83710.7426 -102.7028 0.0000 0.0000 0.0000 -72079.3450 0.0000 -72079.3450 -72079.3450 0.0000 -4936.9201 -4921.7494 329585.6008 -4936.9201 -4921.7494 PRESSURE: 475 -5029.44 -196.105 -71.7183 -196.105 -5048.08 16.633 -71.7183 16.633 -4699.67 GPRESSURE: 475 -5012.09 -200.141 -86.2891 -182.255 -5026.52 25.7613 -57.4466 26.1947 -4651.16 ENERGY: 475 2299.0205 3559.0142 5881.9611 14.4135 -83750.0612 -88.3644 0.0000 0.0000 0.0000 -72084.0164 0.0000 -72084.0164 -72084.0164 0.0000 -4925.7292 -4896.5895 329585.6008 -4925.7292 -4896.5895 PRESSURE: 476 -5043.7 -168.07 -77.1739 -168.07 -5059.47 9.51122 -77.1739 9.51122 -4679.24 GPRESSURE: 476 -4979.31 -170.79 -89.2321 -154.15 -4986.84 19.8466 -60.4191 23.9126 -4584.86 ENERGY: 476 2384.8924 3588.0413 5879.5717 15.4265 -83829.4294 -55.1894 0.0000 0.0000 0.0000 -72016.6869 0.0000 -72016.6869 -72016.6869 0.0000 -4927.4707 -4850.3390 329585.6008 -4927.4707 -4850.3390 LINE MINIMIZER BRACKET: DX 0.00059994 0.00119988 DU -4.67134 67.3295 DUDX -28956.2 13581.3 98785.1 PRESSURE: 477 -5030.05 -200.478 -70.6494 -200.478 -5049.08 17.7717 -70.6494 17.7717 -4706.01 GPRESSURE: 477 -5017.76 -204.878 -85.7374 -186.737 -5033.16 26.7187 -56.9086 26.5569 -4662.29 ENERGY: 477 2291.8806 3556.6898 5882.4008 14.3503 -83737.5104 -93.0825 0.0000 0.0000 0.0000 -72085.2715 0.0000 -72085.2715 -72085.2715 0.0000 -4928.3790 -4904.4043 329585.6008 -4928.3790 -4904.4043 LINE MINIMIZER BRACKET: DX 0.000409279 0.000190661 DU -5.92642 1.25508 DUDX -28956.2 60.4643 13581.3 LINE MINIMIZER REDUCING GRADIENT FROM 67049.8 TO 67.0498 PRESSURE: 478 -5037.45 -206.924 -71.9473 -206.924 -5056.14 24.9544 -71.9473 24.9544 -4689.89 GPRESSURE: 478 -5014.16 -214.804 -82.6939 -196.546 -5033.19 30.622 -55.4241 32.2258 -4649.56 ENERGY: 478 2288.9007 3558.2044 5880.3578 14.5452 -83778.4719 -79.5333 0.0000 0.0000 0.0000 -72115.9971 0.0000 -72115.9971 -72115.9971 0.0000 -4927.8284 -4898.9713 329585.6008 -4927.8284 -4898.9713 PRESSURE: 479 -5051.97 -213.357 -73.0856 -213.357 -5070.06 32.2564 -73.0856 32.2564 -4680.82 GPRESSURE: 479 -5011.55 -224.738 -79.5924 -206.314 -5033.8 34.9154 -53.9338 38.2752 -4637.64 ENERGY: 479 2297.0831 3564.7369 5878.6209 15.0858 -83819.7985 -64.7321 0.0000 0.0000 0.0000 -72129.0038 0.0000 -72129.0038 -72129.0038 0.0000 -4934.2826 -4894.3302 329585.6008 -4934.2826 -4894.3302 PRESSURE: 480 -5101.18 -226.115 -75.1084 -226.115 -5118.12 47.4358 -75.1084 47.4358 -4683.75 GPRESSURE: 480 -5008 -244.534 -73.4675 -225.595 -5036.41 44.7999 -51.2097 51.6463 -4616.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2346.8198 3592.8590 5876.0798 17.2164 -83903.1579 -31.3123 0.0000 0.0000 0.0000 -72101.4952 0.0000 -72101.4952 -72101.4952 0.0000 -4967.6840 -4886.8502 329585.6008 -4967.6840 -4886.8502 LINE MINIMIZER BRACKET: DX 0.000590467 0.00118093 DU -13.0067 27.5086 DUDX -36948.5 -6854.45 53308.7 PRESSURE: 481 -5056.18 -214.799 -73.3577 -214.799 -5074.21 33.9637 -73.3577 33.9637 -4679.81 GPRESSURE: 481 -5011.01 -226.98 -78.9185 -208.51 -5034.05 35.9747 -53.6322 39.7302 -4635.12 ENERGY: 481 2300.4974 3566.9225 5878.2697 15.2572 -83829.2523 -61.1910 0.0000 0.0000 0.0000 -72129.4964 0.0000 -72129.4964 -72129.4964 0.0000 -4936.7340 -4893.3905 329585.6008 -4936.7340 -4893.3905 LINE MINIMIZER BRACKET: DX 0.000134247 0.00104669 DU -0.492609 28.0012 DUDX -6854.45 -14.7417 53308.7 LINE MINIMIZER REDUCING GRADIENT FROM 74046 TO 74.046 PRESSURE: 482 -5041.93 -198.763 -68.281 -198.763 -5069.15 39.145 -68.281 39.145 -4683.58 GPRESSURE: 482 -5009.71 -211.788 -71.7783 -194.673 -5044.56 38.5044 -51.4371 41.9273 -4653.87 ENERGY: 482 2289.4225 3569.1378 5876.1434 15.2049 -83866.0310 -43.4360 0.0000 0.0000 0.0000 -72159.5584 0.0000 -72159.5584 -72159.5584 0.0000 -4931.5524 -4902.7139 329585.6008 -4931.5524 -4902.7139 PRESSURE: 483 -5034.5 -182.705 -63.1003 -182.705 -5071.09 44.2722 -63.1003 44.2722 -4696.12 GPRESSURE: 483 -5008.8 -196.464 -64.6998 -180.679 -5055.65 41.0948 -49.3002 44.2669 -4674.48 ENERGY: 483 2291.3560 3576.7150 5874.2835 15.3531 -83903.1350 -24.4399 0.0000 0.0000 0.0000 -72169.8672 0.0000 -72169.8672 -72169.8672 0.0000 -4933.9033 -4912.9764 329585.6008 -4933.9033 -4912.9764 PRESSURE: 484 -5041.06 -151.096 -52.5877 -151.096 -5096.29 54.3823 -52.5877 54.3823 -4747.36 GPRESSURE: 484 -5009.05 -165.932 -50.872 -152.828 -5079.88 46.5087 -45.3495 49.4133 -4721.05 ENERGY: 484 2334.1365 3608.0433 5871.3654 16.2716 -83978.7397 17.4051 0.0000 0.0000 0.0000 -72131.5179 0.0000 -72131.5179 -72131.5179 0.0000 -4961.5724 -4936.6591 329585.6008 -4961.5724 -4936.6591 LINE MINIMIZER BRACKET: DX 0.000539586 0.00107917 DU -10.3088 38.3493 DUDX -37563.5 -1041.75 72215.7 PRESSURE: 485 -5033.95 -179.553 -62.0901 -179.553 -5072.41 45.3039 -62.0901 45.3039 -4699.72 GPRESSURE: 485 -5008.78 -193.44 -63.33 -177.923 -5058.02 41.6346 -48.9158 44.7637 -4678.86 ENERGY: 485 2293.3007 3578.8760 5873.9437 15.4073 -83910.6680 -20.4891 0.0000 0.0000 0.0000 -72169.6295 0.0000 -72169.6295 -72169.6295 0.0000 -4935.3607 -4915.2227 329585.6008 -4935.3607 -4915.2227 LINE MINIMIZER BRACKET: DX 0.000539586 0.000107917 DU -10.3088 0.237755 DUDX -37563.5 -1041.75 6269.39 PRESSURE: 486 -5034.38 -182.197 -62.9391 -182.197 -5071.28 44.428 -62.9391 44.428 -4696.68 GPRESSURE: 486 -5008.78 -195.975 -64.4802 -180.235 -5056.02 41.1702 -49.238 44.3344 -4675.18 ENERGY: 486 2291.6332 3577.0474 5874.2283 15.3613 -83904.3367 -23.8091 0.0000 0.0000 0.0000 -72169.8757 0.0000 -72169.8757 -72169.8757 0.0000 -4934.1092 -4913.3260 329585.6008 -4934.1092 -4913.3260 LINE MINIMIZER BRACKET: DX 1.73231e-05 9.05941e-05 DU -0.00849542 0.246251 DUDX -1041.75 131.636 6269.39 PRESSURE: 487 -5034.39 -182.249 -62.9534 -182.249 -5071.26 44.4097 -62.9534 44.4097 -4696.63 GPRESSURE: 487 -5008.78 -196.025 -64.5004 -180.28 -5055.99 41.1606 -49.2422 44.3255 -4675.12 ENERGY: 487 2291.6033 3577.0119 5874.2341 15.3604 -83904.2151 -23.8759 0.0000 0.0000 0.0000 -72169.8814 0.0000 -72169.8814 -72169.8814 0.0000 -4934.0937 -4913.2957 329585.6008 -4934.0937 -4913.2957 LINE MINIMIZER BRACKET: DX 1.54902e-05 1.83295e-06 DU -0.0141409 0.00564548 DUDX -1041.75 7.48149 131.636 LINE MINIMIZER REDUCING GRADIENT FROM 76402.5 TO 76.4025 PRESSURE: 488 -5020.57 -188.236 -66.7507 -188.236 -5056.13 52.0091 -66.7507 52.0091 -4649.44 GPRESSURE: 488 -5013.53 -199.299 -70.0945 -183.952 -5058.08 50.0561 -57.914 52.6634 -4651.2 ENERGY: 488 2282.5672 3574.6374 5872.3545 14.8398 -83937.1674 -6.8389 0.0000 0.0000 0.0000 -72199.6074 0.0000 -72199.6074 -72199.6074 0.0000 -4908.7150 -4907.6031 329585.6008 -4908.7150 -4907.6031 PRESSURE: 489 -5013.69 -194.096 -70.2481 -194.096 -5048.12 59.5986 -70.2481 59.5986 -4611.32 GPRESSURE: 489 -5018.77 -202.559 -75.7075 -187.585 -5060.75 58.9992 -66.5751 61.0269 -4629.68 ENERGY: 489 2286.3968 3577.8324 5870.7420 14.5667 -83970.5281 11.4281 0.0000 0.0000 0.0000 -72209.5621 0.0000 -72209.5621 -72209.5621 0.0000 -4891.0395 -4903.0670 329585.6008 -4891.0395 -4903.0670 PRESSURE: 490 -5020.89 -205.728 -76.0924 -205.728 -5053.4 74.6088 -76.0924 74.6088 -4562.22 GPRESSURE: 490 -5030.86 -209.311 -86.7429 -194.981 -5067.68 76.9973 -83.5967 77.8078 -4593.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2332.7403 3600.9002 5868.2712 14.7049 -84038.5865 51.7638 0.0000 0.0000 0.0000 -72170.2061 0.0000 -72170.2061 -72170.2061 0.0000 -4878.8375 -4897.4592 329585.6008 -4878.8375 -4897.4592 LINE MINIMIZER BRACKET: DX 0.000517597 0.00103519 DU -9.95463 39.356 DUDX -38285.3 -165.762 76227.6 PRESSURE: 491 -5013.12 -195.288 -70.954 -195.288 -5047.34 61.1114 -70.954 61.1114 -4604.71 GPRESSURE: 491 -5019.85 -203.241 -76.8736 -188.341 -5061.33 60.7913 -68.3476 62.703 -4625.6 ENERGY: 491 2288.7079 3579.1391 5870.4505 14.5404 -83977.2193 15.2314 0.0000 0.0000 0.0000 -72209.1499 0.0000 -72209.1499 -72209.1499 0.0000 -4888.3919 -4902.2613 329585.6008 -4888.3919 -4902.2613 LINE MINIMIZER BRACKET: DX 0.000517597 0.000103519 DU -9.95463 0.412145 DUDX -38285.3 -165.762 7461.75 PRESSURE: 492 -5013.61 -194.212 -70.3242 -194.212 -5048.03 59.7456 -70.3242 59.7456 -4610.64 GPRESSURE: 492 -5018.87 -202.624 -75.8295 -187.656 -5060.81 59.173 -66.758 61.1903 -4629.27 ENERGY: 492 2286.6047 3577.9530 5870.7124 14.5636 -83971.1963 11.8062 0.0000 0.0000 0.0000 -72209.5563 0.0000 -72209.5563 -72209.5563 0.0000 -4890.7608 -4902.9847 329585.6008 -4890.7608 -4902.9847 LINE MINIMIZER BRACKET: DX 0.000517597 1.03519e-05 DU -9.95463 0.005725 DUDX -38285.3 -165.762 596.921 PRESSURE: 493 -5013.68 -194.111 -70.2556 -194.111 -5048.11 59.6165 -70.2556 59.6165 -4611.24 GPRESSURE: 493 -5018.78 -202.567 -75.7207 -187.595 -5060.76 59.0199 -66.595 61.0464 -4629.63 ENERGY: 493 2286.4205 3577.8462 5870.7386 14.5663 -83970.6038 11.4717 0.0000 0.0000 0.0000 -72209.5604 0.0000 -72209.5604 -72209.5604 0.0000 -4891.0055 -4903.0560 329585.6008 -4891.0055 -4903.0560 LINE MINIMIZER BRACKET: DX 0.000517597 1.19363e-06 DU -9.95463 0.00162912 DUDX -38285.3 -165.762 -77.8363 PRESSURE: 494 -5013.69 -194.096 -70.2481 -194.096 -5048.12 59.5986 -70.2481 59.5986 -4611.32 GPRESSURE: 494 -5018.77 -202.559 -75.7075 -187.585 -5060.75 58.9992 -66.5751 61.0269 -4629.68 ENERGY: 494 2286.3968 3577.8324 5870.7420 14.5667 -83970.5281 11.4281 0.0000 0.0000 0.0000 -72209.5621 0.0000 -72209.5621 -72209.5621 0.0000 -4891.0395 -4903.0670 329585.6008 -4891.0395 -4903.0670 LINE MINIMIZER REDUCING GRADIENT FROM 67973.1 TO 67.9731 PRESSURE: 495 -5003.34 -190.042 -70.6199 -190.042 -5045.14 64.7743 -70.6199 64.7743 -4615.94 GPRESSURE: 495 -5005.77 -199.897 -78.3302 -184.464 -5052.6 64.392 -71.538 66.0397 -4628.83 ENERGY: 495 2281.7686 3575.5569 5868.9026 14.3728 -84005.5164 26.8115 0.0000 0.0000 0.0000 -72238.1040 0.0000 -72238.1040 -72238.1040 0.0000 -4888.1398 -4895.7356 329585.6008 -4888.1398 -4895.7356 PRESSURE: 496 -4999.24 -185.54 -70.8797 -185.54 -5047.76 69.9692 -70.8797 69.9692 -4627.55 GPRESSURE: 496 -4993.42 -197.022 -81.2493 -181.115 -5044.46 69.8529 -76.727 71.0951 -4629.64 ENERGY: 496 2286.7563 3577.8615 5867.2413 14.3309 -84040.9866 43.3561 0.0000 0.0000 0.0000 -72251.4405 0.0000 -72251.4405 -72251.4405 0.0000 -4891.5147 -4889.1732 329585.6008 -4891.5147 -4889.1732 PRESSURE: 497 -5009.84 -175.258 -71.5701 -175.258 -5069.89 80.8939 -71.5701 80.8939 -4671.17 GPRESSURE: 497 -4970.72 -190.657 -88.4963 -173.787 -5028.28 81.3876 -88.3166 81.8599 -4635.63 ENERGY: 497 2325.7861 3596.2464 5864.4820 14.7004 -84113.3263 80.0232 0.0000 0.0000 0.0000 -72232.0882 0.0000 -72232.0882 -72232.0882 0.0000 -4916.9659 -4878.2080 329585.6008 -4916.9659 -4878.2080 LINE MINIMIZER BRACKET: DX 0.000531567 0.00106313 DU -13.3365 19.3523 DUDX -39454.3 -10772.9 47121.3 PRESSURE: 498 -4999.29 -183.77 -71.0212 -183.77 -5050.23 71.973 -71.0212 71.973 -4633.49 GPRESSURE: 498 -4988.97 -195.917 -82.4902 -179.83 -5041.5 71.9626 -78.7944 73.0635 -4630.21 ENERGY: 498 2291.0727 3579.8881 5866.6709 14.3539 -84054.2733 49.8077 0.0000 0.0000 0.0000 -72252.4800 0.0000 -72252.4800 -72252.4800 0.0000 -4894.3385 -4886.8961 329585.6008 -4894.3385 -4886.8961 LINE MINIMIZER BRACKET: DX 0.000197629 0.000865504 DU -1.03952 20.3918 DUDX -10772.9 -66.1682 47121.3 LINE MINIMIZER REDUCING GRADIENT FROM 71002.9 TO 71.0029 PRESSURE: 499 -4998.12 -192.679 -74.801 -192.679 -5049.14 76.5558 -74.801 76.5558 -4633.26 GPRESSURE: 499 -4979.33 -202.954 -82.9532 -186.614 -5032.05 76.8983 -82.2843 77.4191 -4618.42 ENERGY: 499 2291.4730 3576.2221 5864.5895 14.3189 -84093.3224 65.9701 0.0000 0.0000 0.0000 -72280.7488 0.0000 -72280.7488 -72280.7488 0.0000 -4893.5084 -4876.5980 329585.6008 -4893.5084 -4876.5980 PRESSURE: 500 -5003.03 -201.506 -78.2782 -201.506 -5053.72 81.3308 -78.2782 81.3308 -4639.83 GPRESSURE: 500 -4970.26 -210.018 -83.3817 -193.386 -5022.88 82.0868 -85.7592 82.0551 -4608.05 TIMING: 500 CPU: 74.9976, 0.142969/step Wall: 74.9976, 0.142969/step, 0.138998 hours remaining, 2578.101562 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 2301.6861 3576.4541 5862.6524 14.4097 -84132.8786 83.2020 0.0000 0.0000 0.0000 -72294.4743 0.0000 -72294.4743 -72294.4743 0.0000 -4898.8625 -4867.0622 329585.6008 -4898.8625 -4867.0622 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 0.005 seconds, 2579.602 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, 2579.602 MB of memory in use PRESSURE: 501 -5030.78 -218.32 -84.6641 -218.32 -5080.61 90.7172 -84.6641 90.7172 -4673.71 GPRESSURE: 501 -4953.56 -223.612 -84.4555 -206.335 -5006.07 92.4502 -92.9631 91.4753 -4591.91 ENERGY: 501 2351.7070 3588.5896 5859.2113 14.9610 -84213.7860 120.9634 0.0000 0.0000 0.0000 -72278.3536 0.0000 -72278.3536 -72278.3536 0.0000 -4928.3693 -4850.5143 329585.6008 -4928.3693 -4850.5143 LINE MINIMIZER BRACKET: DX 0.000500235 0.00100047 DU -13.7255 16.1206 DUDX -42045.2 -12998 45451.3 PRESSURE: 502 -5007.09 -205.319 -79.8242 -205.319 -5057.69 83.4223 -79.8242 83.4223 -4645.01 GPRESSURE: 502 -4966.3 -213.078 -83.6581 -196.31 -5018.96 84.3699 -87.3896 84.1206 -4603.93 ENERGY: 502 2309.4245 3577.8150 5861.8342 14.4904 -84150.7174 91.2469 0.0000 0.0000 0.0000 -72295.9064 0.0000 -72295.9064 -72295.9064 0.0000 -4903.2607 -4863.0606 329585.6008 -4903.2607 -4863.0606 LINE MINIMIZER BRACKET: DX 0.000223353 0.000777117 DU -1.43207 17.5527 DUDX -12998 6.5555 45451.3 LINE MINIMIZER REDUCING GRADIENT FROM 71030.1 TO 71.0301 PRESSURE: 503 -5001.31 -213.221 -70.5081 -213.221 -5037.31 84.4994 -70.5081 84.4994 -4609.8 GPRESSURE: 503 -4969.19 -217.425 -73.8247 -199.139 -5010.06 88.2095 -81.4615 85.8091 -4573.98 ENERGY: 503 2308.0440 3573.4228 5859.6338 14.4489 -84185.4072 106.7687 0.0000 0.0000 0.0000 -72323.0891 0.0000 -72323.0891 -72323.0891 0.0000 -4882.8059 -4851.0779 329585.6008 -4882.8059 -4851.0779 PRESSURE: 504 -5002.05 -220.844 -60.6922 -220.844 -5022.71 85.3354 -60.6922 85.3354 -4580.85 GPRESSURE: 504 -4973.2 -221.53 -63.7831 -201.668 -5001.65 91.9134 -75.336 87.3812 -4545.15 ENERGY: 504 2316.9072 3572.9299 5857.6225 14.5015 -84220.6332 123.2844 0.0000 0.0000 0.0000 -72335.3876 0.0000 -72335.3876 -72335.3876 0.0000 -4868.5348 -4839.9988 329585.6008 -4868.5348 -4839.9988 PRESSURE: 505 -5022.69 -236.131 -39.6395 -236.131 -5011.01 86.4871 -39.6395 86.4871 -4541.29 GPRESSURE: 505 -4984.18 -229.833 -43.124 -206.685 -4986.44 99.152 -62.4973 90.4127 -4490.39 ENERGY: 505 2365.1410 3583.7234 5854.1699 14.8823 -84292.6097 159.4029 0.0000 0.0000 0.0000 -72315.2902 0.0000 -72315.2902 -72315.2902 0.0000 -4858.3304 -4820.3396 329585.6008 -4858.3304 -4820.3396 LINE MINIMIZER BRACKET: DX 0.000486878 0.000973756 DU -12.2985 20.0974 DUDX -40415.4 -9843.3 51276.8 PRESSURE: 506 -5003.73 -223.302 -57.4255 -223.302 -5019.29 85.5757 -57.4255 85.5757 -4572.79 GPRESSURE: 506 -4974.77 -222.855 -60.5048 -202.473 -4999.11 93.1031 -73.3253 87.8862 -4536.03 ENERGY: 506 2321.9473 3573.6072 5857.0135 14.5383 -84232.1470 128.8340 0.0000 0.0000 0.0000 -72336.2066 0.0000 -72336.2066 -72336.2066 0.0000 -4865.2712 -4836.6363 329585.6008 -4865.2712 -4836.6363 LINE MINIMIZER BRACKET: DX 0.000157222 0.000816535 DU -0.81904 20.9165 DUDX -9843.3 24.3086 51276.8 LINE MINIMIZER REDUCING GRADIENT FROM 84421.4 TO 84.4214 PRESSURE: 507 -4965.43 -217.279 -66.6655 -217.279 -4988.29 89.2074 -66.6655 89.2074 -4560.89 GPRESSURE: 507 -4947.76 -217.578 -70.0203 -196.721 -4980.48 98.4197 -84.6967 90.4929 -4529.56 ENERGY: 507 2315.4554 3569.7014 5854.8096 14.6258 -84267.8951 147.0466 0.0000 0.0000 0.0000 -72366.2564 0.0000 -72366.2564 -72366.2564 0.0000 -4838.2048 -4819.2670 329585.6008 -4838.2048 -4819.2670 PRESSURE: 508 -4933.81 -211.406 -75.444 -211.406 -4963.55 93.0038 -75.444 93.0038 -4555.16 GPRESSURE: 508 -4921.46 -212.473 -79.2524 -191.155 -4962.18 103.991 -95.8374 93.3946 -4523.72 ENERGY: 508 2317.6311 3569.9524 5852.8379 14.8795 -84304.1512 166.4161 0.0000 0.0000 0.0000 -72382.4342 0.0000 -72382.4342 -72382.4342 0.0000 -4817.5067 -4802.4550 329585.6008 -4817.5067 -4802.4550 PRESSURE: 509 -4891.38 -200.483 -92.1993 -200.483 -4932.76 100.673 -92.1993 100.673 -4562.66 GPRESSURE: 509 -4871.79 -203.109 -97.366 -180.896 -4926.46 115.535 -117.944 99.6385 -4514.36 ENERGY: 509 2348.0323 3582.9076 5849.6254 15.9097 -84378.6253 208.7592 0.0000 0.0000 0.0000 -72373.3911 0.0000 -72373.3911 -72373.3911 0.0000 -4795.6014 -4770.8692 329585.6008 -4795.6014 -4770.8692 LINE MINIMIZER BRACKET: DX 0.000436332 0.000872665 DU -16.1779 9.04317 DUDX -52966 -21419.5 42107.3 PRESSURE: 510 -4916.55 -207.605 -81.2756 -207.605 -4950.42 95.5912 -81.2756 95.5912 -4554.9 GPRESSURE: 510 -4904.42 -209.196 -85.4768 -187.568 -4950.05 107.831 -103.388 95.443 -4520.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2323.9898 3572.4646 5851.6450 15.1472 -84329.0039 180.1385 0.0000 0.0000 0.0000 -72385.6187 0.0000 -72385.6187 -72385.6187 0.0000 -4807.2883 -4791.5784 329585.6008 -4807.2883 -4791.5784 LINE MINIMIZER BRACKET: DX 0.000294065 0.0005786 DU -3.18452 12.2277 DUDX -21419.5 -83.7882 42107.3 LINE MINIMIZER REDUCING GRADIENT FROM 89181.8 TO 89.1818 PRESSURE: 511 -4928.68 -207.134 -82.5096 -207.134 -4947.37 94.5864 -82.5096 94.5864 -4540.53 GPRESSURE: 511 -4910.16 -211.372 -82.9613 -191.644 -4937.02 103.978 -99.5533 89.7581 -4507.69 ENERGY: 511 2319.4649 3573.3020 5849.6843 15.1112 -84374.3432 201.6135 0.0000 0.0000 0.0000 -72415.1673 0.0000 -72415.1673 -72415.1673 0.0000 -4805.5264 -4784.9571 329585.6008 -4805.5264 -4784.9571 PRESSURE: 512 -4947.72 -206.457 -83.7341 -206.457 -4951.08 94.0068 -83.7341 94.0068 -4533.21 GPRESSURE: 512 -4916.8 -213.381 -80.6902 -195.596 -4924.61 100.749 -96.0115 84.6813 -4496.14 ENERGY: 512 2325.9647 3577.9409 5847.9071 15.3093 -84420.3665 224.2487 0.0000 0.0000 0.0000 -72428.9958 0.0000 -72428.9958 -72428.9958 0.0000 -4810.6655 -4779.1824 329585.6008 -4810.6655 -4779.1824 PRESSURE: 513 -5006.57 -204.186 -85.6028 -204.186 -4978.3 93.6788 -85.6028 93.6788 -4539.56 GPRESSURE: 513 -4932.78 -216.519 -76.2626 -202.773 -4900.99 95.77 -89.2 75.9583 -4475.95 ENERGY: 513 2372.2044 3598.6167 5844.8951 16.4309 -84514.4846 273.2234 0.0000 0.0000 0.0000 -72409.1141 0.0000 -72409.1141 -72409.1141 0.0000 -4841.4754 -4769.9063 329585.6008 -4841.4754 -4769.9063 LINE MINIMIZER BRACKET: DX 0.000419398 0.000838796 DU -13.8285 19.8816 DUDX -51834.7 -14287 61590.2 PRESSURE: 514 -4956.64 -206.108 -84.1271 -206.108 -4954.19 93.8187 -84.1271 93.8187 -4532.21 GPRESSURE: 514 -4919.5 -214.046 -79.8345 -197.005 -4920.06 99.6222 -94.6886 82.8537 -4492.01 ENERGY: 514 2331.2693 3580.6689 5847.2858 15.4456 -84437.8287 233.0722 0.0000 0.0000 0.0000 -72430.0869 0.0000 -72430.0869 -72430.0869 0.0000 -4814.3479 -4777.1901 329585.6008 -4814.3479 -4777.1901 LINE MINIMIZER BRACKET: DX 0.000157725 0.00068107 DU -1.09109 20.9727 DUDX -14287 -106.276 61590.2 PRESSURE: 515 -4960.76 -205.94 -84.2996 -205.94 -4955.78 93.8015 -84.2996 93.8015 -4532.08 GPRESSURE: 515 -4920.68 -214.319 -79.4772 -197.6 -4918.06 99.2079 -94.133 82.1385 -4490.25 ENERGY: 515 2334.0442 3582.0130 5847.0254 15.5149 -84445.3731 236.9361 0.0000 0.0000 0.0000 -72429.8394 0.0000 -72429.8394 -72429.8394 0.0000 -4816.2065 -4776.3316 329585.6008 -4816.2065 -4776.3316 LINE MINIMIZER BRACKET: DX 0.000157725 6.8107e-05 DU -1.09109 0.247446 DUDX -14287 -106.276 6027.66 PRESSURE: 516 -4957.07 -206.081 -84.1267 -206.081 -4954.36 93.8099 -84.1267 93.8099 -4532.19 GPRESSURE: 516 -4919.65 -214.064 -79.7807 -197.053 -4919.88 99.5734 -94.6156 82.7749 -4491.83 ENERGY: 516 2331.5337 3580.7988 5847.2595 15.4522 -84438.5949 233.4571 0.0000 0.0000 0.0000 -72430.0936 0.0000 -72430.0936 -72430.0936 0.0000 -4814.5403 -4777.1177 329585.6008 -4814.5403 -4777.1177 LINE MINIMIZER BRACKET: DX 6.8107e-06 6.12963e-05 DU -0.00669055 0.254137 DUDX -106.276 506.97 6027.66 PRESSURE: 517 -4957 -206.086 -84.1252 -206.086 -4954.33 93.8112 -84.1252 93.8112 -4532.19 GPRESSURE: 517 -4919.62 -214.061 -79.7883 -197.045 -4919.91 99.5814 -94.6265 82.788 -4491.85 ENERGY: 517 2331.4885 3580.7766 5847.2640 15.4511 -84438.4624 233.3916 0.0000 0.0000 0.0000 -72430.0906 0.0000 -72430.0906 -72430.0906 0.0000 -4814.5051 -4777.1274 329585.6008 -4814.5051 -4777.1274 LINE MINIMIZER BRACKET: DX 1.15919e-06 6.12963e-05 DU -0.0029419 0.254137 DUDX 402.572 506.97 6027.66 PRESSURE: 518 -4957.07 -206.081 -84.1267 -206.081 -4954.36 93.8099 -84.1267 93.8099 -4532.19 GPRESSURE: 518 -4919.65 -214.064 -79.7807 -197.053 -4919.88 99.5734 -94.6156 82.7749 -4491.83 ENERGY: 518 2331.5337 3580.7988 5847.2595 15.4522 -84438.5949 233.4571 0.0000 0.0000 0.0000 -72430.0936 0.0000 -72430.0936 -72430.0936 0.0000 -4814.5403 -4777.1177 329585.6008 -4814.5403 -4777.1177 LINE MINIMIZER REDUCING GRADIENT FROM 75845.9 TO 75.8459 PRESSURE: 519 -4952.23 -205.537 -80.6946 -205.537 -4973.41 98.5554 -80.6946 98.5554 -4527.72 GPRESSURE: 519 -4903.29 -213.865 -72.1436 -197.282 -4923.79 102.468 -85.054 83.5857 -4481.64 ENERGY: 519 2329.3720 3584.0682 5845.5334 15.2841 -84485.8648 254.4612 0.0000 0.0000 0.0000 -72457.1458 0.0000 -72457.1458 -72457.1458 0.0000 -4817.7860 -4769.5741 329585.6008 -4817.7860 -4769.5741 PRESSURE: 520 -4953.14 -204.729 -77.0028 -204.729 -4998.18 103.325 -77.0028 103.325 -4529.2 GPRESSURE: 520 -4887.49 -213.447 -64.4594 -197.317 -4928.26 105.625 -75.4537 84.625 -4472.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2336.6149 3590.4288 5843.9217 15.2935 -84533.6986 276.3663 0.0000 0.0000 0.0000 -72471.0734 0.0000 -72471.0734 -72471.0734 0.0000 -4826.8391 -4762.7293 329585.6008 -4826.8391 -4762.7293 PRESSURE: 521 -4972.12 -202.387 -69.3584 -202.387 -5064.44 112.489 -69.3584 112.489 -4550.34 GPRESSURE: 521 -4857.42 -211.913 -49.4466 -196.799 -4938.21 112.335 -56.5627 87.0172 -4457.28 ENERGY: 521 2379.4430 3612.3908 5841.0066 15.8529 -84631.1726 323.1130 0.0000 0.0000 0.0000 -72459.3663 0.0000 -72459.3663 -72459.3663 0.0000 -4862.3015 -4750.9689 329585.6008 -4862.3015 -4750.9689 LINE MINIMIZER BRACKET: DX 0.000443626 0.000887251 DU -13.9276 11.7072 DUDX -46353.8 -16721.9 43124.8 PRESSURE: 522 -4956.13 -204.155 -74.9385 -204.155 -5014.41 105.885 -74.9385 105.885 -4532.57 GPRESSURE: 522 -4878.88 -213.105 -60.2553 -197.238 -4930.87 107.393 -70.1694 85.1961 -4467.67 ENERGY: 522 2344.7716 3595.3278 5843.0671 15.3768 -84560.6454 289.0231 0.0000 0.0000 0.0000 -72473.0790 0.0000 -72473.0790 -72473.0790 0.0000 -4834.3699 -4759.1392 329585.6008 -4834.3699 -4759.1392 LINE MINIMIZER BRACKET: DX 0.000247963 0.000639288 DU -2.00555 13.7127 DUDX -16721.9 -82.8789 43124.8 PRESSURE: 523 -4957.25 -204.03 -74.3892 -204.03 -5018.87 106.567 -74.3892 106.567 -4533.82 GPRESSURE: 523 -4876.74 -213.038 -59.1651 -197.243 -4931.55 107.884 -68.8012 85.3757 -4466.57 ENERGY: 523 2347.3532 3596.7468 5842.8519 15.4075 -84567.6584 292.3360 0.0000 0.0000 0.0000 -72472.9630 0.0000 -72472.9630 -72472.9630 0.0000 -4836.6456 -4758.2872 329585.6008 -4836.6456 -4758.2872 LINE MINIMIZER BRACKET: DX 0.000247963 6.39288e-05 DU -2.00555 0.115979 DUDX -16721.9 -82.8789 4216.96 PRESSURE: 524 -4956.24 -204.146 -74.8846 -204.146 -5014.85 105.945 -74.8846 105.945 -4532.7 GPRESSURE: 524 -4878.67 -213.101 -60.1472 -197.241 -4930.94 107.433 -70.0333 85.2054 -4467.57 ENERGY: 524 2345.0209 3595.4668 5843.0455 15.3797 -84561.3502 289.3535 0.0000 0.0000 0.0000 -72473.0838 0.0000 -72473.0838 -72473.0838 0.0000 -4834.5968 -4759.0578 329585.6008 -4834.5968 -4759.0578 LINE MINIMIZER BRACKET: DX 6.39288e-06 5.75359e-05 DU -0.00480552 0.120785 DUDX -82.8789 346.855 4216.96 PRESSURE: 525 -4956.22 -204.145 -74.8906 -204.145 -5014.78 105.932 -74.8906 105.932 -4532.68 GPRESSURE: 525 -4878.7 -213.099 -60.1616 -197.238 -4930.92 107.423 -70.0525 85.2004 -4467.59 ENERGY: 525 2344.9814 3595.4448 5843.0489 15.3793 -84561.2393 289.3013 0.0000 0.0000 0.0000 -72473.0836 0.0000 -72473.0836 -72473.0836 0.0000 -4834.5613 -4759.0708 329585.6008 -4834.5613 -4759.0708 LINE MINIMIZER BRACKET: DX 1.00924e-06 5.75359e-05 DU -0.000234298 0.120785 DUDX 279.035 346.855 4216.96 PRESSURE: 526 -4956.24 -204.146 -74.8846 -204.146 -5014.85 105.945 -74.8846 105.945 -4532.7 GPRESSURE: 526 -4878.67 -213.101 -60.1472 -197.241 -4930.94 107.433 -70.0333 85.2054 -4467.57 ENERGY: 526 2345.0209 3595.4668 5843.0455 15.3797 -84561.3502 289.3535 0.0000 0.0000 0.0000 -72473.0838 0.0000 -72473.0838 -72473.0838 0.0000 -4834.5968 -4759.0578 329585.6008 -4834.5968 -4759.0578 LINE MINIMIZER REDUCING GRADIENT FROM 87648.5 TO 87.6485 PRESSURE: 527 -4948.98 -206.891 -80.9272 -206.891 -4998.88 104.222 -80.9272 104.222 -4540.22 GPRESSURE: 527 -4872.63 -216.083 -67.5759 -201.969 -4917.11 108.253 -76.1796 85.8776 -4474.11 ENERGY: 527 2339.8135 3598.1252 5841.0692 14.9919 -84610.0790 310.8732 0.0000 0.0000 0.0000 -72505.2061 0.0000 -72505.2061 -72505.2061 0.0000 -4829.3635 -4754.6166 329585.6008 -4829.3635 -4754.6166 PRESSURE: 528 -4946.99 -209.753 -86.7722 -209.753 -4987.99 102.248 -86.7722 102.248 -4553.11 GPRESSURE: 528 -4866.45 -219.136 -74.9257 -206.85 -4902.84 109.082 -82.224 86.5554 -4481.01 ENERGY: 528 2338.5551 3602.7282 5839.2078 14.7479 -84659.2849 333.3018 0.0000 0.0000 0.0000 -72530.7440 0.0000 -72530.7440 -72530.7440 0.0000 -4829.3633 -4750.0978 329585.6008 -4829.3633 -4750.0978 PRESSURE: 529 -4958.52 -215.181 -97.7731 -215.181 -4981.76 97.7448 -97.7731 97.7448 -4594.79 GPRESSURE: 529 -4853.26 -224.719 -89.2405 -216.41 -4873.13 111.023 -93.8838 88.1725 -4495.66 ENERGY: 529 2347.9470 3617.7753 5835.8383 14.6963 -84759.2952 381.1501 0.0000 0.0000 0.0000 -72561.8883 0.0000 -72561.8883 -72561.8883 0.0000 -4845.0250 -4740.6842 329585.6008 -4845.0250 -4740.6842 PRESSURE: 530 -5044.63 -224.969 -117.099 -224.969 -5029.86 85.9559 -117.099 85.9559 -4741.67 GPRESSURE: 530 -4823.43 -233.323 -115.819 -234.354 -4805.73 116.094 -115.071 92.3455 -4528.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2415.4714 3671.2743 5830.5101 16.3678 -84967.1477 491.1375 0.0000 0.0000 0.0000 -72542.3867 0.0000 -72542.3867 -72542.3867 0.0000 -4938.7205 -4719.0615 329585.6008 -4938.7205 -4719.0615 LINE MINIMIZER BRACKET: DX 0.000804532 0.00160906 DU -31.1443 19.5016 DUDX -55494.9 -22436.2 47984.5 PRESSURE: 531 -4977.36 -218.536 -104.449 -218.536 -4988.8 94.351 -104.449 94.351 -4633.3 GPRESSURE: 531 -4844.27 -227.956 -98.2091 -222.464 -4852.84 112.478 -101.122 89.372 -4505.85 ENERGY: 531 2362.6428 3631.7196 5833.9051 14.9776 -84825.6352 414.5863 0.0000 0.0000 0.0000 -72567.8039 0.0000 -72567.8039 -72567.8039 0.0000 -4866.4870 -4734.3187 329585.6008 -4866.4870 -4734.3187 LINE MINIMIZER BRACKET: DX 0.000522358 0.00108671 DU -5.91558 25.4172 DUDX -22436.2 -307.421 47984.5 PRESSURE: 532 -4982.47 -219.207 -105.794 -219.207 -4991.42 93.5732 -105.794 93.5732 -4642.48 GPRESSURE: 532 -4842.42 -228.575 -100.043 -223.701 -4848.55 112.784 -102.596 89.6183 -4508.07 ENERGY: 532 2366.5621 3635.0339 5833.5279 15.0675 -84839.6363 421.7987 0.0000 0.0000 0.0000 -72567.6461 0.0000 -72567.6461 -72567.6461 0.0000 -4872.1218 -4733.0131 329585.6008 -4872.1218 -4733.0131 LINE MINIMIZER BRACKET: DX 0.000522358 0.000108671 DU -5.91558 0.157796 DUDX -22436.2 -307.421 4375.41 PRESSURE: 533 -4977.86 -218.623 -104.581 -218.623 -4989.05 94.2606 -104.581 94.2606 -4634.18 GPRESSURE: 533 -4844.09 -228.04 -98.3906 -222.608 -4852.41 112.495 -101.267 89.3827 -4506.04 ENERGY: 533 2363.0213 3632.0446 5833.8670 14.9861 -84827.0280 415.3034 0.0000 0.0000 0.0000 -72567.8057 0.0000 -72567.8057 -72567.8057 0.0000 -4867.0275 -4734.1832 329585.6008 -4867.0275 -4734.1832 LINE MINIMIZER BRACKET: DX 1.08671e-05 9.78035e-05 DU -0.00174322 0.15954 DUDX -307.421 159.826 4375.41 PRESSURE: 534 -4977.73 -218.604 -104.542 -218.604 -4988.99 94.2891 -104.542 94.2891 -4633.97 GPRESSURE: 534 -4844.14 -228.022 -98.3398 -222.574 -4852.53 112.497 -101.226 89.3857 -4506.01 ENERGY: 534 2362.9265 3631.9634 5833.8765 14.9840 -84826.6865 415.1244 0.0000 0.0000 0.0000 -72567.8118 0.0000 -72567.8118 -72567.8118 0.0000 -4866.8995 -4734.2244 329585.6008 -4866.8995 -4734.2244 LINE MINIMIZER BRACKET: DX 8.15527e-06 2.71179e-06 DU -0.0078936 0.00615038 DUDX -307.421 43.0927 159.826 LINE MINIMIZER REDUCING GRADIENT FROM 155842 TO 155.842 PRESSURE: 535 -4930.03 -200.394 -98.3142 -200.394 -4941.98 103.547 -98.3142 103.547 -4504.49 GPRESSURE: 535 -4826.06 -206.295 -97.5589 -211.138 -4839.05 120.992 -101.992 100.896 -4420.96 ENERGY: 535 2355.6696 3626.5239 5829.2305 14.4665 -84944.4424 478.2223 0.0000 0.0000 0.0000 -72640.3296 0.0000 -72640.3296 -72640.3296 0.0000 -4792.1654 -4695.3567 329585.6008 -4792.1654 -4695.3567 PRESSURE: 536 -4918.79 -181.972 -90.1944 -181.972 -4933.8 110.029 -90.1944 110.029 -4418.96 GPRESSURE: 536 -4806.72 -183.767 -95.3269 -199.215 -4825.37 128.541 -101.482 111.245 -4344.43 ENERGY: 536 2401.8683 3637.6245 5825.1511 14.5085 -85066.1010 549.2611 0.0000 0.0000 0.0000 -72637.6874 0.0000 -72637.6874 -72637.6874 0.0000 -4757.1841 -4658.8399 329585.6008 -4757.1841 -4658.8399 LINE MINIMIZER BRACKET: DX 0.000702423 0.000702423 DU -72.5178 2.64219 DUDX -155842 -49917.1 58205.1 PRESSURE: 537 -4920.17 -191.86 -94.8724 -191.86 -4933.36 106.834 -94.8724 106.834 -4459.18 GPRESSURE: 537 -4817.15 -195.93 -96.8122 -205.659 -4832.75 124.539 -102.014 105.768 -4384.25 ENERGY: 537 2370.4570 3629.6474 5827.2649 14.4211 -85000.4217 510.1844 0.0000 0.0000 0.0000 -72648.4469 0.0000 -72648.4469 -72648.4469 0.0000 -4770.9032 -4678.0496 329585.6008 -4770.9032 -4678.0496 LINE MINIMIZER BRACKET: DX 0.0003266 0.000375823 DU -8.11733 10.7595 DUDX -49917.1 8.74162 58205.1 LINE MINIMIZER REDUCING GRADIENT FROM 166879 TO 166.879 PRESSURE: 538 -4861.42 -195.401 -95.3312 -195.401 -4877.24 111.141 -95.3312 111.141 -4465.36 GPRESSURE: 538 -4790.11 -194.319 -94.1193 -203.567 -4811.63 128.498 -99.4716 110.625 -4407.44 ENERGY: 538 2354.2876 3624.0194 5824.7464 14.4031 -85055.1796 541.8987 0.0000 0.0000 0.0000 -72695.8245 0.0000 -72695.8245 -72695.8245 0.0000 -4734.6757 -4669.7291 329585.6008 -4734.6757 -4669.7291 PRESSURE: 539 -4813.05 -199.191 -95.6129 -199.191 -4831.7 115.458 -95.6129 115.458 -4483 GPRESSURE: 539 -4762.86 -192.856 -91.2847 -201.645 -4790.26 132.843 -96.7953 115.897 -4432.27 ENERGY: 539 2351.0922 3622.9057 5822.4422 14.5880 -85110.8119 575.7009 0.0000 0.0000 0.0000 -72724.0829 0.0000 -72724.0829 -72724.0829 0.0000 -4709.2467 -4661.7948 329585.6008 -4709.2467 -4661.7948 PRESSURE: 540 -4747.76 -207.701 -95.7369 -207.701 -4771.87 123.886 -95.7369 123.886 -4552.15 GPRESSURE: 540 -4707.9 -190.55 -85.1728 -198.493 -4746.17 142.546 -91.0024 127.508 -4486.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2383.5442 3634.2701 5818.4942 15.5719 -85225.0619 650.2797 0.0000 0.0000 0.0000 -72722.9017 0.0000 -72722.9017 -72722.9017 0.0000 -4690.5939 -4646.7713 329585.6008 -4690.5939 -4646.7713 LINE MINIMIZER BRACKET: DX 0.000339787 0.000679574 DU -28.2585 1.1812 DUDX -111150 -55026.7 59114.8 PRESSURE: 541 -4776.15 -203.085 -95.7265 -203.085 -4797.47 119.445 -95.7265 119.445 -4510.88 GPRESSURE: 541 -4736.31 -191.554 -88.3867 -199.923 -4769.09 137.238 -94.0402 121.217 -4457.73 ENERGY: 541 2360.3508 3626.1469 5820.4172 14.9620 -85165.6356 610.6239 0.0000 0.0000 0.0000 -72733.1349 0.0000 -72733.1349 -72733.1349 0.0000 -4694.8335 -4654.3770 329585.6008 -4694.8335 -4654.3770 LINE MINIMIZER BRACKET: DX 0.000329383 0.000350191 DU -9.05192 10.2331 DUDX -55026.7 -74.8103 59114.8 LINE MINIMIZER REDUCING GRADIENT FROM 115238 TO 115.238 PRESSURE: 542 -4739.09 -209.201 -96.3715 -209.201 -4750.66 114.656 -96.3715 114.656 -4466.25 GPRESSURE: 542 -4717.17 -195.979 -90.3357 -200.697 -4739.68 134.033 -94.1564 122.992 -4424.23 ENERGY: 542 2352.9671 3619.4802 5818.3207 14.7282 -85210.2009 633.1994 0.0000 0.0000 0.0000 -72771.5053 0.0000 -72771.5053 -72771.5053 0.0000 -4651.9987 -4627.0250 329585.6008 -4651.9987 -4627.0250 PRESSURE: 543 -4709.65 -215.456 -96.509 -215.456 -4712.3 109.758 -96.509 109.758 -4430.03 GPRESSURE: 543 -4698.14 -200.431 -91.9658 -201.634 -4710.76 131.04 -93.973 124.969 -4391.86 ENERGY: 543 2356.2575 3616.7553 5816.3904 14.6820 -85255.3683 657.2753 0.0000 0.0000 0.0000 -72794.0078 0.0000 -72794.0078 -72794.0078 0.0000 -4617.3249 -4600.2531 329585.6008 -4617.3249 -4600.2531 PRESSURE: 544 -4673.5 -228.101 -96.0505 -228.101 -4660.12 99.6906 -96.0505 99.6906 -4381.89 GPRESSURE: 544 -4660.21 -209.158 -95.0212 -203.675 -4653.68 125.746 -93.4609 129.537 -4329.61 ENERGY: 544 2394.5428 3623.2376 5813.0389 15.1323 -85347.2065 710.2117 0.0000 0.0000 0.0000 -72791.0432 0.0000 -72791.0432 -72791.0432 0.0000 -4571.8364 -4547.8328 329585.6008 -4571.8364 -4547.8328 LINE MINIMIZER BRACKET: DX 0.000401822 0.000803644 DU -22.5025 2.96456 DUDX -75590.8 -35946.3 43587.6 PRESSURE: 545 -4689.41 -221.14 -96.4179 -221.14 -4684.47 105.282 -96.4179 105.282 -4404.21 GPRESSURE: 545 -4680.84 -204.387 -93.3795 -202.499 -4684.63 128.572 -93.7607 126.99 -4363.25 ENERGY: 545 2368.4009 3617.7151 5814.7858 14.7981 -85296.6952 680.4655 0.0000 0.0000 0.0000 -72800.5299 0.0000 -72800.5299 -72800.5299 0.0000 -4592.6952 -4576.2426 329585.6008 -4592.6952 -4576.2426 LINE MINIMIZER BRACKET: DX 0.000364424 0.00043922 DU -6.5221 9.48666 DUDX -35946.3 59.4462 43587.6 LINE MINIMIZER REDUCING GRADIENT FROM 111662 TO 111.662 PRESSURE: 546 -4674.63 -221.2 -96.4211 -221.2 -4678.12 108.463 -96.4211 108.463 -4389.1 GPRESSURE: 546 -4669.79 -207.581 -96.1248 -203.466 -4676.2 127.105 -93.8185 130.523 -4357.16 ENERGY: 546 2365.0182 3610.6248 5812.7125 14.6022 -85341.5650 701.8795 0.0000 0.0000 0.0000 -72836.7278 0.0000 -72836.7278 -72836.7278 0.0000 -4580.6178 -4567.7149 329585.6008 -4580.6178 -4567.7149 PRESSURE: 547 -4667.72 -221.212 -96.0341 -221.212 -4679.62 111.727 -96.0341 111.727 -4381.59 GPRESSURE: 547 -4659.24 -210.741 -98.5233 -204.518 -4668.28 126.071 -93.5665 134.454 -4351.94 ENERGY: 547 2372.4983 3607.6080 5810.8255 14.5604 -85386.7638 724.6709 0.0000 0.0000 0.0000 -72856.6006 0.0000 -72856.6006 -72856.6006 0.0000 -4576.3097 -4559.8184 329585.6008 -4576.3097 -4559.8184 PRESSURE: 548 -4678.03 -221.554 -93.6862 -221.554 -4707.05 119.096 -93.6862 119.096 -4389.37 GPRESSURE: 548 -4640.09 -217.397 -101.866 -207.211 -4654.92 125.801 -91.6695 144.007 -4344.18 ENERGY: 548 2420.2522 3613.7417 5807.6102 14.9264 -85478.6763 774.5650 0.0000 0.0000 0.0000 -72847.5808 0.0000 -72847.5808 -72847.5808 0.0000 -4591.4798 -4546.3950 329585.6008 -4591.4798 -4546.3950 LINE MINIMIZER BRACKET: DX 0.000395638 0.000791276 DU -19.8728 9.01982 DUDX -70813.3 -29803.5 52923.3 PRESSURE: 549 -4667.82 -221.257 -95.4064 -221.257 -4685.88 114.318 -95.4064 114.318 -4380.93 GPRESSURE: 549 -4652.1 -213.068 -99.9287 -205.375 -4663.16 125.757 -93.0776 137.711 -4348.75 ENERGY: 549 2384.7055 3607.9575 5809.5771 14.6244 -85419.8273 742.0393 0.0000 0.0000 0.0000 -72860.9235 0.0000 -72860.9235 -72860.9235 0.0000 -4578.2096 -4554.6710 329585.6008 -4578.2096 -4554.6710 LINE MINIMIZER BRACKET: DX 0.000286181 0.000505095 DU -4.32286 13.3427 DUDX -29803.5 -7.78295 52923.3 LINE MINIMIZER REDUCING GRADIENT FROM 120601 TO 120.601 PRESSURE: 550 -4671.9 -213.694 -90.7149 -213.694 -4692.24 111.682 -90.7149 111.682 -4402.7 GPRESSURE: 550 -4652.33 -206.719 -94.7125 -197.401 -4665.31 115.328 -86.1757 130.902 -4368.08 TIMING: 550 CPU: 82.1939, 0.143925/step Wall: 82.1939, 0.143925/step, 0.137928 hours remaining, 2579.089844 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 2378.3006 3602.7737 5807.7345 14.5129 -85463.1492 762.5905 0.0000 0.0000 0.0000 -72897.2371 0.0000 -72897.2371 -72897.2371 0.0000 -4588.9470 -4561.9069 329585.6008 -4588.9470 -4561.9069 PRESSURE: 551 -4684.71 -206.081 -85.8881 -206.081 -4707.49 108.983 -85.8881 108.983 -4433.24 GPRESSURE: 551 -4653.39 -200.351 -89.3735 -189.498 -4668.42 105.151 -79.1301 124.299 -4388.69 ENERGY: 551 2383.9676 3601.9359 5806.0866 14.5088 -85507.0500 784.5498 0.0000 0.0000 0.0000 -72916.0014 0.0000 -72916.0014 -72916.0014 0.0000 -4608.4812 -4570.1687 329585.6008 -4608.4812 -4570.1687 PRESSURE: 552 -4735.06 -190.319 -75.8371 -190.319 -4764.45 103.986 -75.8371 103.986 -4520.24 GPRESSURE: 552 -4656.41 -187.159 -78.3541 -173.421 -4677.37 86.0429 -64.6379 112.32 -4433.37 ENERGY: 552 2431.7193 3613.3416 5803.3626 14.8312 -85596.1330 832.8920 0.0000 0.0000 0.0000 -72899.9863 0.0000 -72899.9863 -72899.9863 0.0000 -4673.2494 -4589.0496 329585.6008 -4673.2494 -4589.0496 LINE MINIMIZER BRACKET: DX 0.000373981 0.000747962 DU -18.7642 16.0151 DUDX -73548.7 -26252.9 69360.3 PRESSURE: 553 -4695.2 -201.841 -83.1984 -201.841 -4719.74 107.575 -83.1984 107.575 -4453.65 GPRESSURE: 553 -4654.02 -196.809 -86.4123 -185.137 -4670.61 99.7463 -75.2173 120.864 -4400.43 ENERGY: 553 2392.2604 3603.3346 5805.2610 14.5532 -85531.3741 797.2631 0.0000 0.0000 0.0000 -72918.7018 0.0000 -72918.7018 -72918.7018 0.0000 -4622.8629 -4575.0200 329585.6008 -4622.8629 -4575.0200 LINE MINIMIZER BRACKET: DX 0.000205983 0.000541979 DU -2.70042 18.7155 DUDX -26252.9 -70.0707 69360.3 LINE MINIMIZER REDUCING GRADIENT FROM 107809 TO 107.809 PRESSURE: 554 -4696.94 -200.552 -88.0351 -200.552 -4705.02 113.433 -88.0351 113.433 -4425.7 GPRESSURE: 554 -4655.95 -194.7 -88.9834 -182.182 -4662.82 100.753 -81.2755 124.658 -4378.55 ENERGY: 554 2382.8160 3599.1762 5803.9810 14.3014 -85565.3989 811.0571 0.0000 0.0000 0.0000 -72954.0672 0.0000 -72954.0672 -72954.0672 0.0000 -4609.2191 -4565.7710 329585.6008 -4609.2191 -4565.7710 PRESSURE: 555 -4705.65 -199.05 -92.4286 -199.05 -4697.94 119.066 -92.4286 119.066 -4405.32 GPRESSURE: 555 -4657.61 -192.403 -91.2285 -179.081 -4655.22 101.739 -87.0061 128.432 -4357.43 ENERGY: 555 2381.9956 3598.4369 5802.8612 14.1570 -85599.8024 826.2481 0.0000 0.0000 0.0000 -72976.1036 0.0000 -72976.1036 -72976.1036 0.0000 -4602.9717 -4556.7509 329585.6008 -4602.9717 -4556.7509 PRESSURE: 556 -4744.64 -195.388 -100.121 -195.388 -4706.86 130.057 -100.121 130.057 -4387.44 GPRESSURE: 556 -4660.67 -187.237 -94.9245 -172.437 -4640.74 104.001 -97.7044 136.275 -4317.62 ENERGY: 556 2406.1951 3607.1981 5801.0957 14.1885 -85670.1052 860.9388 0.0000 0.0000 0.0000 -72980.4891 0.0000 -72980.4891 -72980.4891 0.0000 -4612.9823 -4539.6790 329585.6008 -4612.9823 -4539.6790 PRESSURE: 557 -4905.4 -185.562 -111.663 -185.562 -4814.84 151.526 -111.663 151.526 -4440.76 GPRESSURE: 557 -4661.83 -174.782 -99.64 -157.571 -4612.45 109.847 -116.515 153.444 -4245.35 ENERGY: 557 2558.5241 3665.5363 5799.4106 15.5236 -85815.2444 948.7527 0.0000 0.0000 0.0000 -72827.4972 0.0000 -72827.4972 -72827.4972 0.0000 -4720.3339 -4506.5425 329585.6008 -4720.3339 -4506.5425 LINE MINIMIZER BRACKET: DX 0.000778905 0.00155781 DU -4.3855 152.992 DUDX -39600.3 28827.7 168030 PRESSURE: 558 -4724.89 -196.957 -97.0015 -196.957 -4699.46 125.567 -97.0015 125.567 -4391.21 GPRESSURE: 558 -4659.49 -189.42 -93.4259 -175.22 -4646.75 103.078 -93.2737 133.011 -4333.87 ENERGY: 558 2391.8795 3601.8738 5801.7578 14.1235 -85640.4814 845.7166 0.0000 0.0000 0.0000 -72985.1301 0.0000 -72985.1301 -72985.1301 0.0000 -4605.1857 -4546.7028 329585.6008 -4605.1857 -4546.7028 LINE MINIMIZER BRACKET: DX 0.000453088 0.000325817 DU -9.0265 4.641 DUDX -39600.3 151.945 28827.7 PRESSURE: 559 -4722.53 -197.184 -96.5427 -197.184 -4698.8 124.922 -96.5427 124.922 -4392.14 GPRESSURE: 559 -4659.3 -189.734 -93.1984 -175.617 -4647.55 102.941 -92.6413 132.547 -4336.16 ENERGY: 559 2390.3666 3601.3223 5801.8585 14.1204 -85636.3682 843.6815 0.0000 0.0000 0.0000 -72985.0188 0.0000 -72985.0188 -72985.0188 0.0000 -4604.4905 -4547.6708 329585.6008 -4604.4905 -4547.6708 LINE MINIMIZER BRACKET: DX 4.53088e-05 0.000325817 DU -0.11127 4.641 DUDX -3828.83 151.945 28827.7 PRESSURE: 560 -4724.64 -196.97 -96.962 -196.97 -4699.39 125.504 -96.962 125.504 -4391.28 GPRESSURE: 560 -4659.46 -189.443 -93.4094 -175.25 -4646.83 103.066 -93.2166 132.966 -4334.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2391.7230 3601.8166 5801.7678 14.1232 -85640.0632 845.5122 0.0000 0.0000 0.0000 -72985.1205 0.0000 -72985.1205 -72985.1205 0.0000 -4605.1039 -4546.7917 329585.6008 -4605.1039 -4546.7917 LINE MINIMIZER BRACKET: DX 4.53088e-06 0.000325817 DU -0.00954955 4.641 DUDX -246.3 151.945 28827.7 PRESSURE: 561 -4724.87 -196.956 -96.9956 -196.956 -4699.45 125.562 -96.9956 125.562 -4391.22 GPRESSURE: 561 -4659.49 -189.421 -93.4222 -175.221 -4646.76 103.078 -93.2661 133.008 -4333.89 ENERGY: 561 2391.8638 3601.8681 5801.7588 14.1235 -85640.4409 845.6961 0.0000 0.0000 0.0000 -72985.1306 0.0000 -72985.1306 -72985.1306 0.0000 -4605.1791 -4546.7133 329585.6008 -4605.1791 -4546.7133 LINE MINIMIZER BRACKET: DX 4.07779e-06 4.53088e-07 DU -0.0100639 0.000514326 DUDX -246.3 112.12 151.945 PRESSURE: 562 -4724.85 -196.957 -97.001 -196.957 -4699.45 125.559 -97.001 125.559 -4391.22 GPRESSURE: 562 -4659.48 -189.422 -93.4297 -175.223 -4646.77 103.079 -93.2699 133.007 -4333.91 ENERGY: 562 2391.8497 3601.8629 5801.7597 14.1235 -85640.4026 845.6777 0.0000 0.0000 0.0000 -72985.1291 0.0000 -72985.1291 -72985.1291 0.0000 -4605.1708 -4546.7204 329585.6008 -4605.1708 -4546.7204 LINE MINIMIZER BRACKET: DX 4.07779e-07 4.53088e-07 DU -0.00151116 0.000514326 DUDX 76.2361 112.12 151.945 PRESSURE: 563 -4724.87 -196.956 -96.9956 -196.956 -4699.45 125.562 -96.9956 125.562 -4391.22 GPRESSURE: 563 -4659.49 -189.421 -93.4222 -175.221 -4646.76 103.078 -93.2661 133.008 -4333.89 ENERGY: 563 2391.8638 3601.8681 5801.7588 14.1235 -85640.4409 845.6961 0.0000 0.0000 0.0000 -72985.1306 0.0000 -72985.1306 -72985.1306 0.0000 -4605.1791 -4546.7133 329585.6008 -4605.1791 -4546.7133 LINE MINIMIZER REDUCING GRADIENT FROM 97656.3 TO 97.6563 PRESSURE: 564 -4716.25 -187.099 -96.5269 -187.099 -4724.44 133.302 -96.5269 133.302 -4380.03 GPRESSURE: 564 -4654.53 -187.386 -88.1267 -174.162 -4677.18 106.572 -91.797 140.699 -4335.49 ENERGY: 564 2382.2029 3597.9229 5799.3299 13.7497 -85708.2773 873.8638 0.0000 0.0000 0.0000 -73041.2080 0.0000 -73041.2080 -73041.2080 0.0000 -4606.9089 -4555.7325 329585.6008 -4606.9089 -4555.7325 PRESSURE: 565 -4734.3 -176.903 -95.1855 -176.903 -4775.66 139.767 -95.1855 139.767 -4395.66 GPRESSURE: 565 -4648.76 -184.675 -82.452 -172.387 -4707.06 109.874 -89.9687 148.272 -4339.55 ENERGY: 565 2398.6736 3606.8820 5797.4716 13.8129 -85777.6263 907.3202 0.0000 0.0000 0.0000 -73053.4660 0.0000 -73053.4660 -73053.4660 0.0000 -4635.2080 -4565.1229 329585.6008 -4635.2080 -4565.1229 PRESSURE: 566 -4849.59 -155.108 -89.4723 -155.108 -4954.26 149.544 -89.4723 149.544 -4506.66 GPRESSURE: 566 -4633.64 -176.788 -69.3415 -166.368 -4762.54 116.164 -84.6268 163.393 -4354.26 ENERGY: 566 2510.7928 3663.3011 5795.4123 15.5459 -85920.5071 991.2473 0.0000 0.0000 0.0000 -72944.2077 0.0000 -72944.2077 -72944.2077 0.0000 -4770.1713 -4583.4812 329585.6008 -4770.1713 -4583.4812 LINE MINIMIZER BRACKET: DX 0.00079898 0.00159796 DU -12.258 109.258 DUDX -42877 12276.7 125060 PRESSURE: 567 -4728.01 -179.277 -95.5013 -179.277 -4762.08 138.446 -95.5013 138.446 -4389.86 GPRESSURE: 567 -4650.14 -185.419 -83.6937 -172.925 -4700.54 109.164 -90.3505 146.61 -4338.43 ENERGY: 567 2392.7495 3603.7781 5797.8358 13.7578 -85762.0970 899.4151 0.0000 0.0000 0.0000 -73054.5607 0.0000 -73054.5607 -73054.5607 0.0000 -4626.6498 -4563.0364 329585.6008 -4626.6498 -4563.0364 LINE MINIMIZER BRACKET: DX 0.000621404 0.000177576 DU -13.3526 1.09463 DUDX -42877 -32.1249 12276.7 LINE MINIMIZER REDUCING GRADIENT FROM 93159.2 TO 93.1592 PRESSURE: 568 -4725.67 -176.435 -86.1882 -176.435 -4742.06 141.872 -86.1882 141.872 -4365.02 GPRESSURE: 568 -4644.9 -188.211 -73.7073 -173.112 -4669.95 110.386 -77.4055 149.807 -4319.82 ENERGY: 568 2391.1353 3600.9258 5794.7480 13.6922 -85827.8548 922.0976 0.0000 0.0000 0.0000 -73105.2559 0.0000 -73105.2559 -73105.2559 0.0000 -4610.9155 -4544.8899 329585.6008 -4610.9155 -4544.8899 PRESSURE: 569 -4748.06 -173.159 -76.2104 -173.159 -4747.37 144.41 -76.2104 144.41 -4367.94 GPRESSURE: 569 -4639.49 -190.831 -63.2343 -173.22 -4639.55 111.931 -64.0113 153.284 -4304.26 ENERGY: 569 2420.7625 3610.1063 5792.1589 14.0453 -85895.0938 949.7296 0.0000 0.0000 0.0000 -73108.2913 0.0000 -73108.2913 -73108.2913 0.0000 -4621.1241 -4527.7679 329585.6008 -4621.1241 -4527.7679 PRESSURE: 570 -4866.92 -165.182 -55.1724 -165.182 -4832.83 147.173 -55.1724 147.173 -4456.05 GPRESSURE: 570 -4627.69 -195.29 -41.6412 -172.978 -4577.99 116.12 -36.6414 161.193 -4281.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2574.1839 3664.8549 5788.3592 16.0481 -86034.0889 1020.8758 0.0000 0.0000 0.0000 -72969.7670 0.0000 -72969.7670 -72969.7670 0.0000 -4718.6027 -4495.6205 329585.6008 -4718.6027 -4495.6205 LINE MINIMIZER BRACKET: DX 0.000800008 0.00160002 DU -3.03538 138.524 DUDX -33688 26103.8 147815 PRESSURE: 571 -4735.31 -174.631 -80.621 -174.631 -4741.96 143.358 -80.621 143.358 -4363.26 GPRESSURE: 571 -4641.94 -189.695 -67.8384 -173.172 -4652.82 111.159 -69.8922 151.685 -4310.7 ENERGY: 571 2403.9848 3604.6140 5793.2301 13.8395 -85865.5769 937.0444 0.0000 0.0000 0.0000 -73112.8641 0.0000 -73112.8641 -73112.8641 0.0000 -4613.5097 -4535.1519 329585.6008 -4613.5097 -4535.1519 LINE MINIMIZER BRACKET: DX 0.000450766 0.000349242 DU -7.60823 4.57284 DUDX -33688 -55.7356 26103.8 LINE MINIMIZER REDUCING GRADIENT FROM 112604 TO 112.604 PRESSURE: 572 -4729.33 -164.474 -87.7801 -164.474 -4713.69 132.671 -87.7801 132.671 -4367.64 GPRESSURE: 572 -4642.26 -178.215 -79.9976 -163.411 -4627.13 105.944 -81.1683 143.339 -4308.86 ENERGY: 572 2400.5413 3606.5079 5789.7356 13.5708 -85935.3748 962.7115 0.0000 0.0000 0.0000 -73162.3078 0.0000 -73162.3078 -73162.3078 0.0000 -4603.5516 -4526.0840 329585.6008 -4603.5516 -4526.0840 PRESSURE: 573 -4756.12 -154.656 -93.477 -154.656 -4715.66 122.615 -93.477 122.615 -4405.33 GPRESSURE: 573 -4644.26 -167.599 -91.3459 -154.245 -4602.28 101.575 -91.6202 136.077 -4310.04 ENERGY: 573 2437.8867 3624.4744 5786.9274 13.7138 -86006.9942 994.5314 0.0000 0.0000 0.0000 -73149.4604 0.0000 -73149.4604 -73149.4604 0.0000 -4625.7039 -4518.8588 329585.6008 -4625.7039 -4518.8588 LINE MINIMIZER BRACKET: DX 0.00071527 0.00071527 DU -49.4437 12.8473 DUDX -112604 -25580.6 62033.3 PRESSURE: 574 -4733.79 -161.635 -89.522 -161.635 -4711.24 129.674 -89.522 129.674 -4375.3 GPRESSURE: 574 -4642.67 -175.087 -83.3352 -160.738 -4619.86 104.594 -84.2372 141.125 -4308.93 ENERGY: 574 2407.2779 3610.1129 5788.8411 13.5699 -85956.2573 971.4070 0.0000 0.0000 0.0000 -73165.0484 0.0000 -73165.0484 -73165.0484 0.0000 -4606.7783 -4523.8202 329585.6008 -4606.7783 -4523.8202 LINE MINIMIZER BRACKET: DX 0.000210108 0.000505163 DU -2.74069 15.588 DUDX -25580.6 74.8847 62033.3 LINE MINIMIZER REDUCING GRADIENT FROM 89191.6 TO 89.1916 PRESSURE: 575 -4703.9 -164.046 -84.3819 -164.046 -4684.96 124.841 -84.3819 124.841 -4357.3 GPRESSURE: 575 -4637.57 -174.405 -81.6026 -161.62 -4621.79 104.508 -82.3479 137.82 -4304.28 ENERGY: 575 2397.1808 3608.0658 5787.1171 13.3556 -85982.5290 982.7778 0.0000 0.0000 0.0000 -73194.0320 0.0000 -73194.0320 -73194.0320 0.0000 -4582.0551 -4521.2137 329585.6008 -4582.0551 -4521.2137 PRESSURE: 576 -4680.7 -166.469 -78.9404 -166.469 -4665.22 120.223 -78.9404 120.223 -4345.77 GPRESSURE: 576 -4632.74 -173.925 -79.7175 -162.623 -4624.11 104.646 -80.2768 134.744 -4300.2 ENERGY: 576 2395.5404 3609.0700 5785.5511 13.3496 -86009.1385 995.3432 0.0000 0.0000 0.0000 -73210.2842 0.0000 -73210.2842 -73210.2842 0.0000 -4563.8957 -4519.0175 329585.6008 -4563.8957 -4519.0175 PRESSURE: 577 -4654.46 -171.223 -67.2595 -171.223 -4644.29 111.447 -67.2595 111.447 -4342.08 GPRESSURE: 577 -4624.02 -173.318 -75.5963 -164.774 -4628.88 105.358 -75.7185 129.085 -4293.73 ENERGY: 577 2417.7029 3620.2207 5782.8749 13.9606 -86063.1544 1024.1405 0.0000 0.0000 0.0000 -73204.2549 0.0000 -73204.2549 -73204.2549 0.0000 -4546.9442 -4515.5414 329585.6008 -4546.9442 -4515.5414 LINE MINIMIZER BRACKET: DX 0.000396527 0.000793054 DU -16.2522 6.02935 DUDX -56971 -24704.3 40131.4 PRESSURE: 578 -4667.51 -168.266 -74.5839 -168.266 -4654.25 116.739 -74.5839 116.739 -4341.21 GPRESSURE: 578 -4629.28 -173.604 -78.1832 -163.386 -4625.87 104.796 -78.5855 132.449 -4297.35 ENERGY: 578 2400.0015 3611.8948 5784.4568 13.4853 -86029.6250 1005.7697 0.0000 0.0000 0.0000 -73214.0169 0.0000 -73214.0169 -73214.0169 0.0000 -4554.3229 -4517.4998 329585.6008 -4554.3229 -4517.4998 LINE MINIMIZER BRACKET: DX 0.000303214 0.00048984 DU -3.73267 9.76201 DUDX -24704.3 26.3875 40131.4 LINE MINIMIZER REDUCING GRADIENT FROM 87768.4 TO 87.7684 PRESSURE: 579 -4644.07 -165.169 -66.695 -165.169 -4644.03 113.408 -66.695 113.408 -4333.31 GPRESSURE: 579 -4626.86 -167.093 -69.0387 -157.491 -4634.65 105.34 -68.9568 129.664 -4311.7 ENERGY: 579 2392.0884 3610.8139 5782.9541 13.5180 -86056.6598 1015.3984 0.0000 0.0000 0.0000 -73241.8870 0.0000 -73241.8870 -73241.8870 0.0000 -4540.4695 -4524.3998 329585.6008 -4540.4695 -4524.3998 PRESSURE: 580 -4626.82 -161.739 -58.8899 -161.739 -4640.07 110.072 -58.8899 110.072 -4331.99 GPRESSURE: 580 -4624.7 -160.375 -60.0852 -151.384 -4643.57 106.091 -59.4912 127.042 -4326.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2392.7007 3612.8224 5781.6008 13.6942 -86083.9170 1026.1640 0.0000 0.0000 0.0000 -73256.9349 0.0000 -73256.9349 -73256.9349 0.0000 -4532.9598 -4531.6786 329585.6008 -4532.9598 -4531.6786 PRESSURE: 581 -4611.08 -154.173 -43.2177 -154.173 -4651.05 103.262 -43.2177 103.262 -4348.69 GPRESSURE: 581 -4621.22 -146.599 -42.3739 -138.798 -4662.06 108.047 -40.7615 122.111 -4358.71 ENERGY: 581 2419.4366 3626.0969 5779.3431 14.4632 -86139.1369 1051.1836 0.0000 0.0000 0.0000 -73248.6135 0.0000 -73248.6135 -73248.6135 0.0000 -4536.9415 -4547.3325 329585.6008 -4536.9415 -4547.3325 LINE MINIMIZER BRACKET: DX 0.000389502 0.000779004 DU -15.0479 8.32144 DUDX -54922.7 -22103.6 43556 PRESSURE: 582 -4618.76 -159.319 -53.6074 -159.319 -4641.1 107.872 -53.6074 107.872 -4334.7 GPRESSURE: 582 -4623.43 -155.806 -54.0731 -147.215 -4649.85 106.755 -53.1359 125.412 -4337.24 ENERGY: 582 2397.9155 3615.9186 5780.7729 13.8922 -86102.4638 1034.0728 0.0000 0.0000 0.0000 -73259.8918 0.0000 -73259.8918 -73259.8918 0.0000 -4531.5209 -4536.8394 329585.6008 -4531.5209 -4536.8394 LINE MINIMIZER BRACKET: DX 0.000262596 0.000516408 DU -2.95684 11.2783 DUDX -22103.6 18.6965 43556 LINE MINIMIZER REDUCING GRADIENT FROM 79629.8 TO 79.6298 PRESSURE: 583 -4605.9 -158.442 -57.5922 -158.442 -4628.74 101.588 -57.5922 101.588 -4324.14 GPRESSURE: 583 -4614.64 -154.411 -56.1555 -147.729 -4636.44 101.705 -54.6103 118.101 -4328.25 ENERGY: 583 2394.1673 3614.5069 5779.6274 13.7321 -86129.7262 1041.1150 0.0000 0.0000 0.0000 -73286.5775 0.0000 -73286.5775 -73286.5775 0.0000 -4519.5893 -4526.4458 329585.6008 -4519.5893 -4526.4458 PRESSURE: 584 -4599.13 -157.67 -61.4424 -157.67 -4621.76 95.2746 -61.4424 95.2746 -4319.25 GPRESSURE: 584 -4606.34 -153.034 -58.2248 -148.283 -4622.95 96.796 -56.06 110.887 -4319.92 ENERGY: 584 2396.9438 3615.9956 5778.5728 13.6360 -86157.2566 1049.1822 0.0000 0.0000 0.0000 -73302.9260 0.0000 -73302.9260 -73302.9260 0.0000 -4513.3837 -4516.4021 329585.6008 -4513.3837 -4516.4021 PRESSURE: 585 -4602.86 -156.09 -68.753 -156.09 -4624.2 82.4403 -68.753 82.4403 -4326.14 GPRESSURE: 585 -4590.15 -149.992 -62.366 -149.129 -4595.94 87.2451 -58.884 96.6334 -4304.76 ENERGY: 585 2422.1056 3627.6701 5776.7364 13.6300 -86212.8028 1068.4387 0.0000 0.0000 0.0000 -73304.2220 0.0000 -73304.2220 -73304.2220 0.0000 -4517.7330 -4496.9524 329585.6008 -4517.7330 -4496.9524 PRESSURE: 586 -4679.89 -153.694 -81.7402 -153.694 -4693.73 56.0455 -81.7402 56.0455 -4407.42 GPRESSURE: 586 -4559.8 -143.575 -70.6703 -150.689 -4540.94 69.2821 -64.3545 68.8417 -4281.42 ENERGY: 586 2551.4704 3685.7715 5774.1522 14.3220 -86326.3585 1119.9299 0.0000 0.0000 0.0000 -73180.7125 0.0000 -73180.7125 -73180.7125 0.0000 -4593.6792 -4460.7190 329585.6008 -4593.6792 -4460.7190 LINE MINIMIZER BRACKET: DX 0.000801597 0.00160319 DU -1.29596 123.51 DUDX -27698.4 24425.1 130011 PRESSURE: 587 -4598.29 -156.852 -65.355 -156.852 -4620.35 88.4786 -65.355 88.4786 -4320.2 GPRESSURE: 587 -4597.72 -151.488 -60.3891 -148.785 -4608.63 91.6583 -57.5387 103.274 -4311.67 ENERGY: 587 2407.0455 3620.7517 5777.5524 13.6025 -86186.6998 1058.8851 0.0000 0.0000 0.0000 -73308.8627 0.0000 -73308.8627 -73308.8627 0.0000 -4512.9457 -4506.0040 329585.6008 -4512.9457 -4506.0040 LINE MINIMIZER BRACKET: DX 0.000425681 0.000375916 DU -5.93664 4.64068 DUDX -27698.4 -57.0578 24425.1 LINE MINIMIZER REDUCING GRADIENT FROM 88022.3 TO 88.0223 PRESSURE: 588 -4595.39 -150.534 -70.0475 -150.534 -4630.91 98.6377 -70.0475 98.6377 -4338.26 GPRESSURE: 588 -4584.77 -147.605 -68.7445 -147.114 -4610.32 98.6729 -63.5269 106.793 -4294.32 ENERGY: 588 2405.3484 3617.2835 5775.5383 13.4093 -86238.2762 1075.6299 0.0000 0.0000 0.0000 -73351.0668 0.0000 -73351.0668 -73351.0668 0.0000 -4521.5210 -4496.4707 329585.6008 -4521.5210 -4496.4707 PRESSURE: 589 -4617.97 -143.966 -72.2019 -143.966 -4664.95 108.258 -72.2019 108.258 -4383.16 GPRESSURE: 589 -4572.59 -143.427 -74.9507 -145.189 -4611.46 105.874 -67.3302 110.458 -4281.41 ENERGY: 589 2435.3940 3624.0634 5774.1114 13.8883 -86290.8922 1096.9655 0.0000 0.0000 0.0000 -73346.4696 0.0000 -73346.4696 -73346.4696 0.0000 -4555.3629 -4488.4886 329585.6008 -4555.3629 -4488.4886 LINE MINIMIZER BRACKET: DX 0.000747306 0.000747306 DU -42.2041 4.59718 DUDX -88022.3 -25254.7 37780.7 PRESSURE: 590 -4601.5 -147.913 -71.2692 -147.913 -4641.78 102.565 -71.2692 102.565 -4353.05 GPRESSURE: 590 -4579.88 -145.948 -71.5413 -146.362 -4610.85 101.542 -65.363 108.241 -4288.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2413.6080 3618.7776 5774.8938 13.5213 -86259.3186 1083.6489 0.0000 0.0000 0.0000 -73354.8690 0.0000 -73354.8690 -73354.8690 0.0000 -4532.1118 -4493.0967 329585.6008 -4532.1118 -4493.0967 LINE MINIMIZER BRACKET: DX 0.000300464 0.000446842 DU -3.80227 8.39945 DUDX -25254.7 45.4558 37780.7 LINE MINIMIZER REDUCING GRADIENT FROM 77708.2 TO 77.7082 PRESSURE: 591 -4576.32 -148.489 -71.7323 -148.489 -4629.9 100.092 -71.7323 100.092 -4330.34 GPRESSURE: 591 -4564.98 -146.43 -72.6087 -146.265 -4610.42 98.2754 -64.9362 103.378 -4272.28 ENERGY: 591 2406.3162 3613.0739 5773.9665 13.3748 -86276.8929 1090.2140 0.0000 0.0000 0.0000 -73379.9475 0.0000 -73379.9475 -73379.9475 0.0000 -4512.1902 -4482.5602 329585.6008 -4512.1902 -4482.5602 PRESSURE: 592 -4556.66 -148.872 -72.406 -148.872 -4623.43 97.6234 -72.406 97.6234 -4313.58 GPRESSURE: 592 -4549.88 -146.739 -73.86 -146.02 -4609.83 95.2632 -64.7048 98.7494 -4256.87 ENERGY: 592 2406.1380 3609.9388 5773.1869 13.4233 -86294.5088 1097.7597 0.0000 0.0000 0.0000 -73394.0621 0.0000 -73394.0621 -73394.0621 0.0000 -4497.8879 -4472.1955 329585.6008 -4497.8879 -4472.1955 PRESSURE: 593 -4534.67 -149.343 -73.8774 -149.343 -4627.55 92.9144 -73.8774 92.9144 -4298.23 GPRESSURE: 593 -4519.88 -147.149 -76.4012 -145.395 -4608.99 90.1682 -64.3254 90.4112 -4229.07 ENERGY: 593 2427.1313 3611.3785 5772.0758 14.1309 -86330.4827 1115.8468 0.0000 0.0000 0.0000 -73389.9194 0.0000 -73389.9194 -73389.9194 0.0000 -4486.8149 -4452.6485 329585.6008 -4486.8149 -4452.6485 LINE MINIMIZER BRACKET: DX 0.000391474 0.000782949 DU -14.1146 4.14266 DUDX -50070.8 -22390.7 33187.6 PRESSURE: 594 -4545.16 -149.148 -72.9765 -149.148 -4622.48 95.6427 -72.9765 95.6427 -4304.5 GPRESSURE: 594 -4537.9 -146.97 -74.8778 -145.827 -4609.56 93.0078 -64.5345 95.1964 -4245.2 ENERGY: 594 2411.1983 3609.2828 5772.6653 13.6094 -86309.0362 1104.5891 0.0000 0.0000 0.0000 -73397.6914 0.0000 -73397.6914 -73397.6914 0.0000 -4490.7133 -4464.2214 329585.6008 -4490.7133 -4464.2214 LINE MINIMIZER BRACKET: DX 0.000316648 0.000466301 DU -3.62928 7.77194 DUDX -22390.7 46.0168 33187.6 LINE MINIMIZER REDUCING GRADIENT FROM 74626 TO 74.626 PRESSURE: 595 -4548.13 -152.779 -77.0022 -152.779 -4607.58 94.8858 -77.0022 94.8858 -4288.79 GPRESSURE: 595 -4545.92 -151.029 -78.8974 -147.912 -4596.76 92.7147 -67.2602 93.6942 -4243.24 ENERGY: 595 2404.5795 3604.9025 5771.6876 13.3859 -86325.8971 1109.3152 0.0000 0.0000 0.0000 -73422.0264 0.0000 -73422.0264 -73422.0264 0.0000 -4481.5000 -4461.9750 329585.6008 -4481.5000 -4461.9750 PRESSURE: 596 -4556.72 -156.391 -80.8915 -156.391 -4598.04 94.0315 -80.8915 94.0315 -4278.63 GPRESSURE: 596 -4554.23 -155.022 -82.7661 -149.936 -4584.1 92.4271 -69.8083 92.1886 -4241.75 ENERGY: 596 2404.3084 3602.8381 5770.8038 13.2264 -86342.9266 1114.9627 0.0000 0.0000 0.0000 -73436.7872 0.0000 -73436.7872 -73436.7872 0.0000 -4477.7935 -4460.0255 329585.6008 -4477.7935 -4460.0255 PRESSURE: 597 -4590.24 -163.382 -88.5108 -163.382 -4594.76 92.4598 -88.5108 92.4598 -4275.05 GPRESSURE: 597 -4571.2 -162.623 -90.2895 -153.645 -4558.91 92.3187 -74.6745 89.5758 -4240.22 ENERGY: 597 2422.7513 3605.6709 5769.3274 13.1034 -86377.3577 1129.0756 0.0000 0.0000 0.0000 -73437.4291 0.0000 -73437.4291 -73437.4291 0.0000 -4486.6835 -4456.7734 329585.6008 -4486.6835 -4456.7734 PRESSURE: 598 -4722.97 -176.773 -102.866 -176.773 -4651.75 89.1898 -102.866 89.1898 -4335.82 GPRESSURE: 598 -4606.95 -176.643 -104.315 -160.026 -4509.11 93.1822 -83.1632 85.064 -4243.99 ENERGY: 598 2535.5076 3639.2955 5767.5921 13.6722 -86448.5733 1169.0828 0.0000 0.0000 0.0000 -73323.4230 0.0000 -73323.4230 -73323.4230 0.0000 -4570.1812 -4453.3469 329585.6008 -4570.1812 -4453.3469 LINE MINIMIZER BRACKET: DX 0.00078098 0.00156196 DU -0.64184 114.006 DUDX -25533.8 23623.4 122833 PRESSURE: 599 -4571.41 -159.927 -84.8839 -159.927 -4593.79 93.1738 -84.8839 93.1738 -4274.08 GPRESSURE: 599 -4563.02 -158.9 -86.7199 -151.795 -4571.14 92.266 -72.3996 90.7576 -4240.8 ENERGY: 599 2410.6826 3603.1419 5769.9916 13.1299 -86360.7278 1121.7821 0.0000 0.0000 0.0000 -73441.9996 0.0000 -73441.9996 -73441.9996 0.0000 -4479.7596 -4458.3209 329585.6008 -4479.7596 -4458.3209 LINE MINIMIZER BRACKET: DX 0.000403618 0.000377362 DU -5.2124 4.57056 DUDX -25533.8 -147.945 23623.4 PRESSURE: 600 -4573.05 -160.286 -85.2733 -160.286 -4593.66 93.1068 -85.2733 93.1068 -4273.92 GPRESSURE: 600 -4563.83 -159.288 -87.1056 -151.993 -4569.91 92.2713 -72.6561 90.6416 -4240.7 TIMING: 600 CPU: 89.5671, 0.147464/step Wall: 89.5671, 0.147464/step, 0.139271 hours remaining, 2579.468750 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 2411.6239 3603.2971 5769.9210 13.1244 -86362.3757 1122.4713 0.0000 0.0000 0.0000 -73441.9379 0.0000 -73441.9379 -73441.9379 0.0000 -4480.2128 -4458.1465 329585.6008 -4480.2128 -4458.1465 LINE MINIMIZER BRACKET: DX 0.000403618 3.77362e-05 DU -5.2124 0.0617268 DUDX -25533.8 -147.945 2226.82 PRESSURE: 601 -4571.56 -159.952 -84.9289 -159.952 -4593.79 93.1652 -84.9289 93.1652 -4274.06 GPRESSURE: 601 -4563.09 -158.928 -86.7644 -151.804 -4571.03 92.2642 -72.431 90.7445 -4240.79 ENERGY: 601 2410.7741 3603.1564 5769.9845 13.1293 -86360.8930 1121.8506 0.0000 0.0000 0.0000 -73441.9980 0.0000 -73441.9980 -73441.9980 0.0000 -4479.8033 -4458.3037 329585.6008 -4479.8033 -4458.3037 LINE MINIMIZER BRACKET: DX 0.000403618 3.77362e-06 DU -5.2124 0.00165867 DUDX -25533.8 -147.945 89.6694 PRESSURE: 602 -4571.42 -159.928 -84.888 -159.928 -4593.79 93.1738 -84.888 93.1738 -4274.08 GPRESSURE: 602 -4563.03 -158.901 -86.724 -151.794 -4571.12 92.2668 -72.402 90.7571 -4240.8 ENERGY: 602 2410.6941 3603.1437 5769.9907 13.1298 -86360.7469 1121.7907 0.0000 0.0000 0.0000 -73441.9979 0.0000 -73441.9979 -73441.9979 0.0000 -4479.7632 -4458.3169 329585.6008 -4479.7632 -4458.3169 LINE MINIMIZER BRACKET: DX 0.000403618 4.75148e-07 DU -5.2124 0.00177556 DUDX -25533.8 -147.945 -118.014 PRESSURE: 603 -4571.41 -159.927 -84.8839 -159.927 -4593.79 93.1738 -84.8839 93.1738 -4274.08 GPRESSURE: 603 -4563.02 -158.9 -86.7199 -151.795 -4571.14 92.266 -72.3995 90.7576 -4240.8 ENERGY: 603 2410.6826 3603.1419 5769.9916 13.1299 -86360.7277 1121.7821 0.0000 0.0000 0.0000 -73441.9996 0.0000 -73441.9996 -73441.9996 0.0000 -4479.7596 -4458.3209 329585.6008 -4479.7596 -4458.3209 LINE MINIMIZER REDUCING GRADIENT FROM 77106.4 TO 77.1064 PRESSURE: 604 -4599.36 -139.853 -88.1761 -139.853 -4656.02 90.8428 -88.1761 90.8428 -4294.53 GPRESSURE: 604 -4563.89 -138.651 -93.2135 -129.85 -4602.32 93.009 -76.9684 89.1627 -4251.49 ENERGY: 604 2413.5083 3601.0009 5768.1628 12.4013 -86410.2638 1134.2775 0.0000 0.0000 0.0000 -73480.9130 0.0000 -73480.9130 -73480.9130 0.0000 -4516.6364 -4472.5701 329585.6008 -4516.6364 -4472.5701 PRESSURE: 605 -4651.06 -120.08 -91.9367 -120.08 -4739.86 88.024 -91.9367 88.024 -4337.89 GPRESSURE: 605 -4566.33 -118.598 -99.9947 -108.057 -4633.69 94.0444 -81.7841 87.7879 -4264.31 ENERGY: 605 2441.3776 3607.8007 5766.7911 12.5761 -86460.7375 1150.7303 0.0000 0.0000 0.0000 -73481.4616 0.0000 -73481.4616 -73481.4616 0.0000 -4576.2683 -4488.1111 329585.6008 -4576.2683 -4488.1111 PRESSURE: 606 -4825.34 -80.6569 -100.392 -80.6569 -4970.67 81.6704 -100.392 81.6704 -4492.4 GPRESSURE: 606 -4575.47 -78.3367 -113.881 -64.2077 -4694.99 97.4795 -91.6686 86.2182 -4295.31 ENERGY: 606 2572.8355 3648.1487 5765.6075 15.6653 -86564.1984 1196.1879 0.0000 0.0000 0.0000 -73365.7535 0.0000 -73365.7535 -73365.7535 0.0000 -4762.8041 -4521.9234 329585.6008 -4762.8041 -4521.9234 LINE MINIMIZER BRACKET: DX 0.000754984 0.00150997 DU -0.548688 115.708 DUDX -26228.5 24972.3 128961 PRESSURE: 607 -4623.03 -129.624 -90.0371 -129.624 -4696.36 89.3871 -90.0371 89.3871 -4314.02 GPRESSURE: 607 -4565.01 -128.289 -96.6507 -118.591 -4618.36 93.4419 -79.4036 88.3655 -4257.88 ENERGY: 607 2424.7040 3603.3817 5767.3960 12.3778 -86436.1031 1142.2333 0.0000 0.0000 0.0000 -73486.0103 0.0000 -73486.0103 -73486.0103 0.0000 -4544.4691 -4480.4159 329585.6008 -4544.4691 -4480.4159 LINE MINIMIZER BRACKET: DX 0.000388167 0.000366817 DU -5.09738 4.54869 DUDX -26228.5 44.1059 24972.3 LINE MINIMIZER REDUCING GRADIENT FROM 75865.6 TO 75.8656 PRESSURE: 608 -4643.31 -145.935 -85.0522 -145.935 -4710.53 90.0563 -85.0522 90.0563 -4312.87 GPRESSURE: 608 -4570.32 -146.595 -92.4537 -137.024 -4621.81 93.4658 -75.3745 87.5465 -4251.11 ENERGY: 608 2423.2638 3604.0558 5766.2027 12.5366 -86480.3444 1153.8885 0.0000 0.0000 0.0000 -73520.3970 0.0000 -73520.3970 -73520.3970 0.0000 -4555.5727 -4481.0818 329585.6008 -4555.5727 -4481.0818 PRESSURE: 609 -4687.87 -162.167 -78.7651 -162.167 -4747.01 90.7432 -78.7651 90.7432 -4335.32 GPRESSURE: 609 -4578.24 -165.05 -87.0619 -155.632 -4625.54 93.8014 -70.178 87.0572 -4246.9 ENERGY: 609 2451.9414 3615.5897 5765.4431 13.2884 -86525.2863 1169.4985 0.0000 0.0000 0.0000 -73509.5253 0.0000 -73509.5253 -73509.5253 0.0000 -4590.0682 -4483.5607 329585.6008 -4590.0682 -4483.5607 LINE MINIMIZER BRACKET: DX 0.000748167 0.000748167 DU -34.3867 10.8717 DUDX -75865.6 -15556.3 45071.2 PRESSURE: 610 -4652.54 -150.096 -83.5668 -150.096 -4717.91 90.2312 -83.5668 90.2312 -4316.43 GPRESSURE: 610 -4572.16 -151.309 -91.1917 -141.774 -4622.83 93.5248 -74.1524 87.3863 -4249.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2427.7881 3605.9947 5765.9655 12.6734 -86491.9292 1157.5391 0.0000 0.0000 0.0000 -73521.9683 0.0000 -73521.9683 -73521.9683 0.0000 -4562.2938 -4481.5950 329585.6008 -4562.2938 -4481.5950 LINE MINIMIZER BRACKET: DX 0.000193415 0.000554752 DU -1.57129 12.443 DUDX -15556.3 78.9062 45071.2 PRESSURE: 611 -4651.58 -149.652 -83.7269 -149.652 -4717.15 90.2228 -83.7269 90.2228 -4316.02 GPRESSURE: 611 -4571.99 -150.811 -91.3276 -141.272 -4622.78 93.526 -74.2855 87.4104 -4249.93 ENERGY: 611 2427.2450 3605.7682 5765.9879 12.6580 -86490.7936 1157.1621 0.0000 0.0000 0.0000 -73521.9723 0.0000 -73521.9723 -73521.9723 0.0000 -4561.5807 -4481.5673 329585.6008 -4561.5807 -4481.5673 LINE MINIMIZER BRACKET: DX 0.000174074 1.93415e-05 DU -1.5753 0.00400557 DUDX -15556.3 -1485.57 78.9062 PRESSURE: 612 -4651.99 -149.839 -83.6502 -149.839 -4717.47 90.2302 -83.6502 90.2302 -4316.18 GPRESSURE: 612 -4572.06 -151.022 -91.2605 -141.484 -4622.79 93.5292 -74.2209 87.4042 -4249.86 ENERGY: 612 2427.4808 3605.8667 5765.9781 12.6647 -86491.2831 1157.3272 0.0000 0.0000 0.0000 -73521.9656 0.0000 -73521.9656 -73521.9656 0.0000 -4561.8815 -4481.5693 329585.6008 -4561.8815 -4481.5693 LINE MINIMIZER BRACKET: DX 0.000174074 8.48754e-06 DU -1.5753 0.00673772 DUDX -15556.3 -1485.57 -799.073 PRESSURE: 613 -4651.58 -149.652 -83.7269 -149.652 -4717.15 90.2228 -83.7269 90.2228 -4316.02 GPRESSURE: 613 -4571.99 -150.811 -91.3276 -141.272 -4622.78 93.526 -74.2855 87.4104 -4249.93 ENERGY: 613 2427.2450 3605.7682 5765.9879 12.6580 -86490.7936 1157.1621 0.0000 0.0000 0.0000 -73521.9723 0.0000 -73521.9723 -73521.9723 0.0000 -4561.5807 -4481.5673 329585.6008 -4561.5807 -4481.5673 LINE MINIMIZER REDUCING GRADIENT FROM 71579.7 TO 71.5797 PRESSURE: 614 -4635.65 -147.698 -85.4534 -147.698 -4694.39 90.3977 -85.4534 90.3977 -4311.46 GPRESSURE: 614 -4572.48 -150.037 -91.3602 -141.099 -4617.02 90.25 -76.4886 84.1326 -4262.52 ENERGY: 614 2418.4106 3605.2743 5765.2515 12.6055 -86507.1573 1160.9803 0.0000 0.0000 0.0000 -73544.6351 0.0000 -73544.6351 -73544.6351 0.0000 -4547.1648 -4484.0078 329585.6008 -4547.1648 -4484.0078 PRESSURE: 615 -4625.5 -145.843 -86.9043 -145.843 -4677.16 90.5075 -86.9043 90.5075 -4312.54 GPRESSURE: 615 -4573.51 -149.401 -91.2493 -141.077 -4611.51 87.0239 -78.575 80.9112 -4275.84 ENERGY: 615 2415.3980 3607.1721 5764.6215 12.6324 -86523.9618 1165.7028 0.0000 0.0000 0.0000 -73558.4351 0.0000 -73558.4351 -73558.4351 0.0000 -4538.3967 -4486.9534 329585.6008 -4538.3967 -4486.9534 PRESSURE: 616 -4620.68 -142.419 -89.423 -142.419 -4657.98 90.8575 -89.423 90.8575 -4329.93 GPRESSURE: 616 -4575.29 -148.539 -91.018 -141.495 -4599.95 81.0445 -82.8328 74.9843 -4303.05 ENERGY: 616 2426.8648 3618.1529 5763.6649 12.9226 -86557.5630 1177.9112 0.0000 0.0000 0.0000 -73558.0465 0.0000 -73558.0465 -73558.0465 0.0000 -4536.1943 -4492.7610 329585.6008 -4536.1943 -4492.7610 LINE MINIMIZER BRACKET: DX 0.000381743 0.000763486 DU -13.8 0.388526 DUDX -47658.5 -23710.2 24348.3 PRESSURE: 617 -4620.41 -144.108 -88.2943 -144.108 -4665.08 90.7436 -88.2943 90.7436 -4318.33 GPRESSURE: 617 -4574.27 -148.895 -91.2271 -141.195 -4605.8 84.1088 -80.743 78.0142 -4288.89 ENERGY: 617 2418.0930 3611.3494 5764.1041 12.7352 -86540.2727 1171.2137 0.0000 0.0000 0.0000 -73562.7773 0.0000 -73562.7773 -73562.7773 0.0000 -4534.6067 -4489.6508 329585.6008 -4534.6067 -4489.6508 LINE MINIMIZER BRACKET: DX 0.000373722 0.000389764 DU -4.34227 4.73079 DUDX -23710.2 -220.201 24348.3 PRESSURE: 618 -4620.19 -143.951 -88.4172 -143.951 -4664.1 90.7358 -88.4172 90.7358 -4319.23 GPRESSURE: 618 -4574.37 -148.871 -91.2093 -141.233 -4605.19 83.7752 -80.9548 77.6863 -4290.27 ENERGY: 618 2418.6961 3611.9173 5764.0556 12.7502 -86541.9838 1171.8396 0.0000 0.0000 0.0000 -73562.7251 0.0000 -73562.7251 -73562.7251 0.0000 -4534.5051 -4489.9422 329585.6008 -4534.5051 -4489.9422 LINE MINIMIZER BRACKET: DX 0.000373722 3.89764e-05 DU -4.34227 0.0522704 DUDX -23710.2 -220.201 2233.66 PRESSURE: 619 -4620.39 -144.087 -88.3141 -144.087 -4665 90.7449 -88.3141 90.7449 -4318.44 GPRESSURE: 619 -4574.28 -148.888 -91.2329 -141.194 -4605.75 84.078 -80.7716 77.9837 -4289.04 ENERGY: 619 2418.1506 3611.4051 5764.0992 12.7366 -86540.4543 1171.2759 0.0000 0.0000 0.0000 -73562.7869 0.0000 -73562.7869 -73562.7869 0.0000 -4534.6063 -4489.6924 329585.6008 -4534.6063 -4489.6924 LINE MINIMIZER BRACKET: DX 3.89764e-06 3.50788e-05 DU -0.00956419 0.0618346 DUDX -220.201 25.1928 2233.66 LINE MINIMIZER REDUCING GRADIENT FROM 67103 TO 67.103 PRESSURE: 620 -4595.57 -143.528 -86.2459 -143.528 -4648.22 92.268 -86.2459 92.268 -4297.53 GPRESSURE: 620 -4567.72 -145.847 -88.2171 -137.261 -4606.51 85.5916 -78.9188 79.1197 -4284.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2411.9144 3610.6124 5763.2162 12.6449 -86557.5053 1174.4243 0.0000 0.0000 0.0000 -73584.6931 0.0000 -73584.6931 -73584.6931 0.0000 -4513.7716 -4486.3280 329585.6008 -4513.7716 -4486.3280 PRESSURE: 621 -4575.78 -142.757 -84.4333 -142.757 -4636.37 93.8981 -84.4333 93.8981 -4281.53 GPRESSURE: 621 -4561.28 -142.577 -85.4449 -133.089 -4607.26 87.3561 -77.3518 80.4896 -4280.77 ENERGY: 621 2410.1597 3611.8689 5762.4354 12.6721 -86574.7470 1178.4374 0.0000 0.0000 0.0000 -73599.1735 0.0000 -73599.1735 -73599.1735 0.0000 -4497.8945 -4483.1021 329585.6008 -4497.8945 -4483.1021 PRESSURE: 622 -4550.96 -140.486 -81.063 -140.486 -4627.41 96.6994 -81.063 96.6994 -4264.02 GPRESSURE: 622 -4548.42 -135.269 -80.1563 -123.955 -4608.64 90.8446 -74.5554 83.1363 -4273.45 ENERGY: 622 2420.0967 3620.5417 5761.1813 13.0894 -86609.6606 1189.1052 0.0000 0.0000 0.0000 -73605.6464 0.0000 -73605.6464 -73605.6464 0.0000 -4480.7964 -4476.8373 329585.6008 -4480.7964 -4476.8373 PRESSURE: 623 -4559.99 -133.829 -76.1633 -133.829 -4668.08 101.936 -76.1633 101.936 -4287.94 GPRESSURE: 623 -4522.37 -118.423 -71.5201 -103.443 -4610.52 99.0448 -71.1391 89.4823 -4262.44 ENERGY: 623 2494.0698 3662.6149 5759.9075 15.4135 -86681.6803 1221.4554 0.0000 0.0000 0.0000 -73528.2193 0.0000 -73528.2193 -73528.2193 0.0000 -4505.3353 -4465.1110 329585.6008 -4505.3353 -4465.1110 LINE MINIMIZER BRACKET: DX 0.000765033 0.00153007 DU -6.47284 77.4271 DUDX -28183.9 10914.2 90273.8 PRESSURE: 624 -4555.93 -141.172 -81.9995 -141.172 -4628.06 95.9573 -81.9995 95.9573 -4267.01 GPRESSURE: 624 -4552.01 -137.375 -81.6338 -126.574 -4608.39 89.8558 -75.3232 82.3915 -4275.43 ENERGY: 624 2415.4826 3617.2670 5761.4930 12.9225 -86599.7914 1185.7397 0.0000 0.0000 0.0000 -73606.8866 0.0000 -73606.8866 -73606.8866 0.0000 -4483.6661 -4478.6089 329585.6008 -4483.6661 -4478.6089 LINE MINIMIZER BRACKET: DX 0.000549557 0.000215476 DU -7.71309 1.24025 DUDX -28183.9 -125.437 10914.2 PRESSURE: 625 -4555.36 -141.091 -81.9092 -141.091 -4627.92 96.0241 -81.9092 96.0241 -4266.62 GPRESSURE: 625 -4551.65 -137.152 -81.4893 -126.3 -4608.4 89.9458 -75.2506 82.4565 -4275.21 ENERGY: 625 2415.8799 3617.5651 5761.4603 12.9374 -86600.7658 1186.0634 0.0000 0.0000 0.0000 -73606.8597 0.0000 -73606.8597 -73606.8597 0.0000 -4483.2975 -4478.4192 329585.6008 -4483.2975 -4478.4192 LINE MINIMIZER BRACKET: DX 0.000549557 2.15476e-05 DU -7.71309 0.0269392 DUDX -28183.9 -125.437 977.781 PRESSURE: 626 -4555.88 -141.16 -81.9951 -141.16 -4628.06 95.9621 -81.9951 95.9621 -4266.98 GPRESSURE: 626 -4551.98 -137.348 -81.624 -126.543 -4608.4 89.863 -75.3201 82.3961 -4275.42 ENERGY: 626 2415.5217 3617.2966 5761.4897 12.9239 -86599.8968 1185.7720 0.0000 0.0000 0.0000 -73606.8930 0.0000 -73606.8930 -73606.8930 0.0000 -4483.6379 -4478.5993 329585.6008 -4483.6379 -4478.5993 LINE MINIMIZER BRACKET: DX 2.15476e-06 1.93929e-05 DU -0.00637099 0.0333102 DUDX -125.437 -15.2056 977.781 LINE MINIMIZER REDUCING GRADIENT FROM 67930 TO 67.93 PRESSURE: 627 -4570.92 -152.306 -76.7334 -152.306 -4610.64 79.3145 -76.7334 79.3145 -4295.78 GPRESSURE: 627 -4567.22 -145.273 -74.3776 -132.135 -4598.78 80.0518 -66.4364 73.9845 -4293.64 ENERGY: 627 2414.2136 3621.6323 5759.6540 13.5852 -86639.1339 1191.9416 0.0000 0.0000 0.0000 -73638.1072 0.0000 -73638.1072 -73638.1072 0.0000 -4492.4495 -4486.5452 329585.6008 -4492.4495 -4486.5452 PRESSURE: 628 -4606.56 -163.315 -71.6885 -163.315 -4614.4 61.772 -71.6885 61.772 -4346.55 GPRESSURE: 628 -4582.76 -153.098 -67.136 -137.585 -4590.14 70.0954 -57.6013 65.5264 -4314.29 ENERGY: 628 2439.4062 3634.5704 5758.2343 14.8254 -86679.0769 1201.5133 0.0000 0.0000 0.0000 -73630.5275 0.0000 -73630.5275 -73630.5275 0.0000 -4522.5006 -4495.7329 329585.6008 -4522.5006 -4495.7329 LINE MINIMIZER BRACKET: DX 0.000746693 0.000746693 DU -31.2142 7.57975 DUDX -67930 -16139.2 35986.4 PRESSURE: 629 -4579.63 -155.733 -75.1797 -155.733 -4609.62 74.0475 -75.1797 74.0475 -4309.09 GPRESSURE: 629 -4571.92 -147.718 -72.1768 -133.85 -4596.11 77.0366 -63.7376 71.417 -4299.78 ENERGY: 629 2419.1229 3624.6860 5759.1735 13.9044 -86651.3446 1194.5129 0.0000 0.0000 0.0000 -73639.9449 0.0000 -73639.9449 -73639.9449 0.0000 -4499.4486 -4489.2687 329585.6008 -4499.4486 -4489.2687 LINE MINIMIZER BRACKET: DX 0.000229192 0.000517501 DU -1.83769 9.41744 DUDX -16139.2 -182.591 35986.4 PRESSURE: 630 -4581.84 -156.473 -74.8168 -156.473 -4609.6 72.8397 -74.8168 72.8397 -4312.35 GPRESSURE: 630 -4572.96 -148.238 -71.666 -134.205 -4595.44 76.3474 -63.117 70.8305 -4301.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2420.5771 3625.4878 5759.0705 13.9840 -86654.0767 1195.1382 0.0000 0.0000 0.0000 -73639.8191 0.0000 -73639.8191 -73639.8191 0.0000 -4501.2654 -4489.8592 329585.6008 -4501.2654 -4489.8592 LINE MINIMIZER BRACKET: DX 0.000229192 5.17501e-05 DU -1.83769 0.125761 DUDX -16139.2 -182.591 3425.43 PRESSURE: 631 -4579.85 -155.813 -75.1509 -155.813 -4609.6 73.9262 -75.1509 73.9262 -4309.44 GPRESSURE: 631 -4572.03 -147.776 -72.1331 -133.891 -4596.03 76.9678 -63.6835 71.3574 -4299.95 ENERGY: 631 2419.2626 3624.7643 5759.1631 13.9122 -86651.6228 1194.5747 0.0000 0.0000 0.0000 -73639.9458 0.0000 -73639.9458 -73639.9458 0.0000 -4499.6316 -4489.3335 329585.6008 -4499.6316 -4489.3335 LINE MINIMIZER BRACKET: DX 5.17501e-06 4.65751e-05 DU -0.000932139 0.126693 DUDX -182.591 178.124 3425.43 PRESSURE: 632 -4579.8 -155.798 -75.1603 -155.798 -4609.61 73.9547 -75.1603 73.9547 -4309.35 GPRESSURE: 632 -4572 -147.767 -72.1462 -133.886 -4596.05 76.9833 -63.6994 71.3705 -4299.91 ENERGY: 632 2419.2278 3624.7448 5759.1657 13.9102 -86651.5549 1194.5593 0.0000 0.0000 0.0000 -73639.9471 0.0000 -73639.9471 -73639.9471 0.0000 -4499.5876 -4489.3192 329585.6008 -4499.5876 -4489.3192 LINE MINIMIZER BRACKET: DX 3.88848e-06 1.28653e-06 DU -0.00216961 0.00123747 DUDX -182.591 88.452 178.124 PRESSURE: 633 -4579.78 -155.79 -75.1655 -155.79 -4609.62 73.9602 -75.1655 73.9602 -4309.33 GPRESSURE: 633 -4571.99 -147.761 -72.1524 -133.881 -4596.06 76.9847 -63.7065 71.3712 -4299.9 ENERGY: 633 2419.2172 3624.7389 5759.1665 13.9097 -86651.5364 1194.5547 0.0000 0.0000 0.0000 -73639.9494 0.0000 -73639.9494 -73639.9494 0.0000 -4499.5766 -4489.3170 329585.6008 -4499.5766 -4489.3170 LINE MINIMIZER BRACKET: DX 3.49963e-06 3.88848e-07 DU -0.004514 0.00234439 DUDX -182.591 61.3693 88.452 LINE MINIMIZER REDUCING GRADIENT FROM 53621.7 TO 53.6217 PRESSURE: 634 -4556.45 -149.741 -76.3908 -149.741 -4594.66 68.7996 -76.3908 68.7996 -4302.51 GPRESSURE: 634 -4554.04 -144.813 -72.8786 -131.424 -4590.27 71.3213 -65.9257 65.9634 -4296.02 ENERGY: 634 2415.9599 3623.0392 5758.0895 14.1876 -86664.7706 1195.2917 0.0000 0.0000 0.0000 -73658.2027 0.0000 -73658.2027 -73658.2027 0.0000 -4484.5396 -4480.1107 329585.6008 -4484.5396 -4480.1107 PRESSURE: 635 -4537.73 -143.827 -77.5561 -143.827 -4584.26 63.4867 -77.5561 63.4867 -4300.21 GPRESSURE: 635 -4536.7 -141.959 -73.6129 -129.058 -4584.92 65.5755 -68.14 60.5129 -4292.93 ENERGY: 635 2417.4649 3623.1567 5757.0840 14.5319 -86678.4641 1196.6971 0.0000 0.0000 0.0000 -73669.5295 0.0000 -73669.5295 -73669.5295 0.0000 -4474.0652 -4471.5157 329585.6008 -4474.0652 -4471.5157 PRESSURE: 636 -4512.52 -132.47 -79.1969 -132.47 -4575.92 52.5447 -79.1969 52.5447 -4307.55 GPRESSURE: 636 -4502.23 -136.604 -74.5837 -124.664 -4574.28 53.9894 -72.0253 49.584 -4287.53 ENERGY: 636 2434.7658 3628.8332 5755.2921 15.4164 -86706.0098 1201.5511 0.0000 0.0000 0.0000 -73670.1514 0.0000 -73670.1514 -73670.1514 0.0000 -4465.3305 -4454.6790 329585.6008 -4465.3305 -4454.6790 PRESSURE: 637 -4512.35 -111.467 -80.4226 -111.467 -4609.98 28.5695 -80.4226 28.5695 -4370.82 GPRESSURE: 637 -4435.34 -127.186 -75.2407 -117.112 -4554.27 29.538 -78.3846 26.7646 -4280.46 ENERGY: 637 2526.7601 3661.8878 5752.6023 17.9479 -86762.8545 1219.7645 0.0000 0.0000 0.0000 -73583.8919 0.0000 -73583.8919 -73583.8919 0.0000 -4497.7171 -4423.3545 329585.6008 -4497.7171 -4423.3545 LINE MINIMIZER BRACKET: DX 0.000823166 0.00164633 DU -0.621902 86.2595 DUDX -18435.9 16831.6 87980.2 PRESSURE: 638 -4522.53 -137.858 -78.4574 -137.858 -4577.92 57.8317 -78.4574 57.8317 -4301.97 GPRESSURE: 638 -4518.67 -139.135 -74.1272 -126.741 -4579.44 59.5519 -70.1869 54.8187 -4289.91 ENERGY: 638 2424.1082 3625.2125 5756.1128 14.9608 -86692.7958 1198.8849 0.0000 0.0000 0.0000 -73673.5166 0.0000 -73673.5166 -73673.5166 0.0000 -4467.4745 -4462.6705 329585.6008 -4467.4745 -4462.6705 LINE MINIMIZER BRACKET: DX 0.000429264 0.000393902 DU -3.98714 3.36523 DUDX -18435.9 -59.4276 16831.6 PRESSURE: 639 -4521.35 -137.324 -78.555 -137.324 -4577.58 57.3111 -78.555 57.3111 -4302.36 GPRESSURE: 639 -4517.01 -138.888 -74.1939 -126.54 -4578.95 59 -70.395 54.2992 -4289.65 ENERGY: 639 2424.9775 3625.4999 5756.0277 15.0037 -86694.1156 1199.1230 0.0000 0.0000 0.0000 -73673.4839 0.0000 -73673.4839 -73673.4839 0.0000 -4467.0935 -4461.8679 329585.6008 -4467.0935 -4461.8679 LINE MINIMIZER BRACKET: DX 0.000429264 3.93902e-05 DU -3.98714 0.0327284 DUDX -18435.9 -59.4276 1627.96 PRESSURE: 640 -4522.4 -137.807 -78.4685 -137.807 -4577.89 57.7834 -78.4685 57.7834 -4302 GPRESSURE: 640 -4518.49 -139.113 -74.1361 -126.723 -4579.39 59.5 -70.2089 54.7703 -4289.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2424.1932 3625.2405 5756.1043 14.9651 -86692.9228 1198.9084 0.0000 0.0000 0.0000 -73673.5113 0.0000 -73673.5113 -73673.5113 0.0000 -4467.4287 -4462.5842 329585.6008 -4467.4287 -4462.5842 LINE MINIMIZER BRACKET: DX 0.000429264 3.93902e-06 DU -3.98714 0.00527354 DUDX -18435.9 -59.4276 109.29 PRESSURE: 641 -4522.52 -137.852 -78.4579 -137.852 -4577.92 57.8268 -78.4579 57.8268 -4301.97 GPRESSURE: 641 -4518.65 -139.132 -74.1274 -126.739 -4579.43 59.5467 -70.1885 54.8138 -4289.91 ENERGY: 641 2424.1167 3625.2153 5756.1120 14.9612 -86692.8090 1198.8872 0.0000 0.0000 0.0000 -73673.5166 0.0000 -73673.5166 -73673.5166 0.0000 -4467.4704 -4462.6624 329585.6008 -4467.4704 -4462.6624 LINE MINIMIZER BRACKET: DX 0.000429264 3.93902e-07 DU -3.98714 2.36466e-05 DUDX -18435.9 -59.4276 -42.5515 PRESSURE: 642 -4522.53 -137.858 -78.4574 -137.858 -4577.92 57.8317 -78.4574 57.8317 -4301.97 GPRESSURE: 642 -4518.67 -139.135 -74.1272 -126.741 -4579.44 59.5519 -70.1869 54.8187 -4289.91 ENERGY: 642 2424.1082 3625.2125 5756.1128 14.9608 -86692.7958 1198.8849 0.0000 0.0000 0.0000 -73673.5166 0.0000 -73673.5166 -73673.5166 0.0000 -4467.4745 -4462.6705 329585.6008 -4467.4745 -4462.6705 LINE MINIMIZER REDUCING GRADIENT FROM 66584.2 TO 66.5842 PRESSURE: 643 -4541.29 -145.205 -73.6739 -145.205 -4593.6 62.5243 -73.6739 62.5243 -4309.58 GPRESSURE: 643 -4544.58 -148.062 -68.2625 -135.271 -4603.49 58.2669 -68.7414 53.3736 -4305.19 ENERGY: 643 2419.1673 3621.9858 5754.0962 15.7440 -86717.4111 1202.2888 0.0000 0.0000 0.0000 -73704.1290 0.0000 -73704.1290 -73704.1290 0.0000 -4481.4909 -4484.4182 329585.6008 -4481.4909 -4484.4182 PRESSURE: 644 -4581.03 -152.302 -68.0564 -152.302 -4629.4 67.4139 -68.0564 67.4139 -4336.49 GPRESSURE: 644 -4572.02 -157.005 -61.9804 -143.804 -4628.06 57.4636 -66.8604 52.3926 -4321.2 ENERGY: 644 2438.3704 3626.1982 5752.4540 16.8667 -86742.6667 1209.1280 0.0000 0.0000 0.0000 -73699.6493 0.0000 -73699.6493 -73699.6493 0.0000 -4515.6406 -4507.0918 329585.6008 -4515.6406 -4507.0918 LINE MINIMIZER BRACKET: DX 0.000721764 0.000721764 DU -30.6124 4.4797 DUDX -66584.2 -18300.7 30280.9 PRESSURE: 645 -4553.59 -147.909 -71.6718 -147.909 -4604.68 64.2887 -71.6718 64.2887 -4317.37 GPRESSURE: 645 -4554.57 -151.425 -65.9641 -138.476 -4612.67 57.8702 -68.0874 52.9247 -4311.08 ENERGY: 645 2423.5103 3622.6867 5753.4391 16.1233 -86726.7559 1204.4319 0.0000 0.0000 0.0000 -73706.5646 0.0000 -73706.5646 -73706.5646 0.0000 -4491.8829 -4492.7738 329585.6008 -4491.8829 -4492.7738 LINE MINIMIZER BRACKET: DX 0.000269487 0.000452277 DU -2.43564 6.91533 DUDX -18300.7 -205.215 30280.9 PRESSURE: 646 -4555.93 -148.356 -71.3373 -148.356 -4606.83 64.556 -71.3373 64.556 -4318.96 GPRESSURE: 646 -4556.25 -151.987 -65.5857 -139.011 -4614.23 57.7819 -67.9857 52.8212 -4312.09 ENERGY: 646 2424.5691 3622.9061 5753.3339 16.1916 -86728.3358 1204.8390 0.0000 0.0000 0.0000 -73706.4960 0.0000 -73706.4960 -73706.4960 0.0000 -4493.9047 -4494.1903 329585.6008 -4493.9047 -4494.1903 LINE MINIMIZER BRACKET: DX 0.000269487 4.52277e-05 DU -2.43564 0.0686096 DUDX -18300.7 -205.215 2836.44 PRESSURE: 647 -4553.8 -147.952 -71.6456 -147.952 -4604.88 64.3112 -71.6456 64.3112 -4317.53 GPRESSURE: 647 -4554.72 -151.479 -65.9339 -138.529 -4612.82 57.8573 -68.0847 52.9093 -4311.18 ENERGY: 647 2423.6119 3622.7074 5753.4285 16.1301 -86726.9054 1204.4720 0.0000 0.0000 0.0000 -73706.5556 0.0000 -73706.5556 -73706.5556 0.0000 -4492.0716 -4492.9059 329585.6008 -4492.0716 -4492.9059 LINE MINIMIZER BRACKET: DX 0.000269487 4.52277e-06 DU -2.43564 0.00900561 DUDX -18300.7 -205.215 98.9317 PRESSURE: 648 -4553.61 -147.914 -71.6662 -147.914 -4604.7 64.2911 -71.6662 64.2911 -4317.39 GPRESSURE: 648 -4554.58 -151.431 -65.9583 -138.482 -4612.68 57.8692 -68.0839 52.9232 -4311.09 ENERGY: 648 2423.5204 3622.6888 5753.4380 16.1240 -86726.7706 1204.4359 0.0000 0.0000 0.0000 -73706.5636 0.0000 -73706.5636 -73706.5636 0.0000 -4491.9015 -4492.7869 329585.6008 -4491.9015 -4492.7869 LINE MINIMIZER BRACKET: DX 0.000269487 4.52277e-07 DU -2.43564 0.00105185 DUDX -18300.7 -205.215 -174.872 PRESSURE: 649 -4553.59 -147.909 -71.6718 -147.909 -4604.68 64.2887 -71.6718 64.2887 -4317.37 GPRESSURE: 649 -4554.57 -151.425 -65.9642 -138.476 -4612.67 57.8702 -68.0874 52.9247 -4311.08 ENERGY: 649 2423.5103 3622.6867 5753.4391 16.1233 -86726.7559 1204.4319 0.0000 0.0000 0.0000 -73706.5646 0.0000 -73706.5646 -73706.5646 0.0000 -4491.8829 -4492.7738 329585.6008 -4491.8829 -4492.7738 LINE MINIMIZER REDUCING GRADIENT FROM 66976.4 TO 66.9764 PRESSURE: 650 -4551.58 -144.928 -72.6294 -144.928 -4612.7 58.8351 -72.6294 58.8351 -4324.67 GPRESSURE: 650 -4551.32 -147.116 -66.4587 -133.74 -4617.72 50.1925 -70.223 46.2765 -4317.7 TIMING: 650 CPU: 96.774, 0.144138/step Wall: 96.774, 0.144138/step, 0.134128 hours remaining, 2579.273438 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 2419.5851 3618.9672 5752.5069 15.8392 -86739.7812 1206.5758 0.0000 0.0000 0.0000 -73726.3071 0.0000 -73726.3071 -73726.3071 0.0000 -4496.3175 -4495.5823 329585.6008 -4496.3175 -4495.5823 PRESSURE: 651 -4555.28 -142.102 -73.3765 -142.102 -4625.96 53.0848 -73.3765 53.0848 -4337.21 GPRESSURE: 651 -4548.7 -142.965 -66.8756 -129.197 -4622.91 42.335 -72.2703 39.4546 -4324.68 ENERGY: 651 2420.9739 3617.1560 5751.6676 15.6433 -86753.2420 1209.5851 0.0000 0.0000 0.0000 -73738.2161 0.0000 -73738.2161 -73738.2161 0.0000 -4506.1486 -4498.7631 329585.6008 -4506.1486 -4498.7631 PRESSURE: 652 -4577.77 -136.786 -74.5187 -136.786 -4667.53 40.8705 -74.5187 40.8705 -4377.43 GPRESSURE: 652 -4543.24 -135.071 -67.7413 -120.58 -4633.03 26.2734 -76.3684 25.4202 -4339.17 ENERGY: 652 2439.7263 3619.2593 5750.2700 15.5111 -86780.5999 1218.2690 0.0000 0.0000 0.0000 -73737.5640 0.0000 -73737.5640 -73737.5640 0.0000 -4540.9126 -4505.1483 329585.6008 -4540.9126 -4505.1483 LINE MINIMIZER BRACKET: DX 0.000357288 0.000714577 DU -11.909 0.652131 DUDX -44451.9 -21879 23504.3 PRESSURE: 653 -4563.42 -139.488 -74.0036 -139.488 -4643.4 47.3068 -74.0036 47.3068 -4353.97 GPRESSURE: 653 -4545.97 -139.103 -67.3061 -124.977 -4627.81 34.6522 -74.2614 32.7489 -4331.54 ENERGY: 653 2427.3123 3617.2127 5750.9500 15.5372 -86766.2474 1213.3035 0.0000 0.0000 0.0000 -73741.9318 0.0000 -73741.9318 -73741.9318 0.0000 -4520.2648 -4501.7723 329585.6008 -4520.2648 -4501.7723 LINE MINIMIZER BRACKET: DX 0.000342982 0.000371595 DU -3.71568 4.36781 DUDX -21879 -142.2 23504.3 PRESSURE: 654 -4564.63 -139.201 -74.0654 -139.201 -4645.62 46.6574 -74.0654 46.6574 -4356.12 GPRESSURE: 654 -4545.72 -138.683 -67.3538 -124.516 -4628.39 33.8012 -74.4788 32.0062 -4332.35 ENERGY: 654 2428.2939 3617.3244 5750.8774 15.5304 -86767.7082 1213.7558 0.0000 0.0000 0.0000 -73741.9262 0.0000 -73741.9262 -73741.9262 0.0000 -4522.1237 -4502.1498 329585.6008 -4522.1237 -4502.1498 LINE MINIMIZER BRACKET: DX 0.000342982 3.71595e-05 DU -3.71568 0.00553843 DUDX -21879 -142.2 2217.36 PRESSURE: 655 -4563.7 -139.409 -74.009 -139.409 -4643.93 47.1447 -74.009 47.1447 -4354.5 GPRESSURE: 655 -4545.9 -138.991 -67.308 -124.855 -4627.94 34.4408 -74.3037 32.5642 -4331.74 ENERGY: 655 2427.5466 3617.2381 5750.9322 15.5354 -86766.5997 1213.4130 0.0000 0.0000 0.0000 -73741.9344 0.0000 -73741.9344 -73741.9344 0.0000 -4520.7088 -4501.8597 329585.6008 -4520.7088 -4501.8597 LINE MINIMIZER BRACKET: DX 9.07153e-06 2.80879e-05 DU -0.00262865 0.00816708 DUDX -142.2 433.499 2217.36 PRESSURE: 656 -4563.62 -139.433 -74.0087 -139.433 -4643.78 47.1952 -74.0087 47.1952 -4354.33 GPRESSURE: 656 -4545.93 -139.025 -67.3091 -124.892 -4627.91 34.506 -74.2925 32.6219 -4331.67 ENERGY: 656 2427.4761 3617.2303 5750.9375 15.5359 -86766.4977 1213.3801 0.0000 0.0000 0.0000 -73741.9378 0.0000 -73741.9378 -73741.9378 0.0000 -4520.5795 -4501.8377 329585.6008 -4520.5795 -4501.8377 LINE MINIMIZER BRACKET: DX 6.35297e-06 2.71856e-06 DU -0.00597977 0.00335112 DUDX -142.2 260.81 433.499 PRESSURE: 657 -4563.6 -139.44 -74.0089 -139.44 -4643.75 47.2117 -74.0089 47.2117 -4354.3 GPRESSURE: 657 -4545.93 -139.034 -67.3096 -124.902 -4627.91 34.5263 -74.2899 32.6401 -4331.66 ENERGY: 657 2427.4582 3617.2284 5750.9388 15.5361 -86766.4730 1213.3718 0.0000 0.0000 0.0000 -73741.9397 0.0000 -73741.9397 -73741.9397 0.0000 -4520.5482 -4501.8336 329585.6008 -4520.5482 -4501.8336 LINE MINIMIZER BRACKET: DX 5.66377e-06 6.89196e-07 DU -0.00788315 0.00190338 DUDX -142.2 217.067 260.81 PRESSURE: 658 -4563.58 -139.443 -74.0076 -139.443 -4643.71 47.2228 -74.0076 47.2228 -4354.27 GPRESSURE: 658 -4545.93 -139.039 -67.3085 -124.908 -4627.9 34.5404 -74.2863 32.6527 -4331.65 ENERGY: 658 2427.4436 3617.2268 5750.9399 15.5362 -86766.4504 1213.3649 0.0000 0.0000 0.0000 -73741.9389 0.0000 -73741.9389 -73741.9389 0.0000 -4520.5198 -4501.8274 329585.6008 -4520.5198 -4501.8274 LINE MINIMIZER BRACKET: DX 5.66377e-07 6.89196e-07 DU -0.000738757 0.00190338 DUDX 181.137 217.067 260.81 PRESSURE: 659 -4563.6 -139.44 -74.0089 -139.44 -4643.75 47.2117 -74.0089 47.2117 -4354.3 GPRESSURE: 659 -4545.93 -139.034 -67.3096 -124.902 -4627.91 34.5263 -74.2899 32.6401 -4331.66 ENERGY: 659 2427.4582 3617.2284 5750.9388 15.5361 -86766.4730 1213.3718 0.0000 0.0000 0.0000 -73741.9397 0.0000 -73741.9397 -73741.9397 0.0000 -4520.5482 -4501.8336 329585.6008 -4520.5482 -4501.8336 LINE MINIMIZER REDUCING GRADIENT FROM 58626.6 TO 58.6266 PRESSURE: 660 -4575.75 -136.017 -72.8008 -136.017 -4652.22 45.7928 -72.8008 45.7928 -4350.94 GPRESSURE: 660 -4548.84 -139.148 -65.765 -124.913 -4628.25 33.6119 -72.8418 32.8489 -4324.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2424.2016 3614.8018 5750.1875 14.8391 -86779.2749 1214.7262 0.0000 0.0000 0.0000 -73760.5186 0.0000 -73760.5186 -73760.5186 0.0000 -4526.3038 -4500.6764 329585.6008 -4526.3038 -4500.6764 PRESSURE: 661 -4592.22 -132.497 -71.4685 -132.497 -4665.21 44.3605 -71.4685 44.3605 -4352.04 GPRESSURE: 661 -4551.53 -139.265 -64.1231 -124.928 -4628.57 32.7406 -71.2878 33.0738 -4318.42 ENERGY: 661 2425.0896 3614.1693 5749.5040 14.2332 -86792.2289 1216.8851 0.0000 0.0000 0.0000 -73772.3478 0.0000 -73772.3478 -73772.3478 0.0000 -4536.4886 -4499.5061 329585.6008 -4536.4886 -4499.5061 PRESSURE: 662 -4638.24 -125.263 -68.6214 -125.263 -4704.86 41.208 -68.6214 41.208 -4367.56 GPRESSURE: 662 -4556.42 -139.601 -60.7229 -125.098 -4629.3 30.8208 -68.0395 33.3652 -4305.8 ENERGY: 662 2439.3284 3618.2801 5748.3410 13.2954 -86818.7114 1223.6844 0.0000 0.0000 0.0000 -73775.7821 0.0000 -73775.7821 -73775.7821 0.0000 -4570.2212 -4497.1744 329585.6008 -4570.2212 -4497.1744 PRESSURE: 663 -4782.56 -110.365 -62.2927 -110.365 -4838.51 33.9224 -62.2927 33.9224 -4451.81 GPRESSURE: 663 -4564.19 -141.194 -53.5109 -126.463 -4630.64 26.4331 -60.9051 33.3288 -4281.98 ENERGY: 663 2518.1347 3647.9691 5746.8346 12.5221 -86874.2710 1247.8032 0.0000 0.0000 0.0000 -73701.0073 0.0000 -73701.0073 -73701.0073 0.0000 -4690.9604 -4492.2700 329585.6008 -4690.9604 -4492.2700 LINE MINIMIZER BRACKET: DX 0.00074869 0.00149738 DU -3.4343 74.7747 DUDX -22778.4 13325.8 86910.6 PRESSURE: 664 -4618.96 -128.019 -69.7279 -128.019 -4687.85 42.3952 -69.7279 42.3952 -4359.61 GPRESSURE: 664 -4554.56 -139.488 -62.021 -125.047 -4628.88 31.529 -69.2894 33.2556 -4310.32 ENERGY: 664 2432.0873 3615.9144 5748.7418 13.6014 -86808.6638 1220.7623 0.0000 0.0000 0.0000 -73777.5566 0.0000 -73777.5566 -73777.5566 0.0000 -4555.4728 -4497.9206 329585.6008 -4555.4728 -4497.9206 LINE MINIMIZER BRACKET: DX 0.000470206 0.000278483 DU -5.20886 1.77456 DUDX -22778.4 -143.755 13325.8 PRESSURE: 665 -4620.78 -127.752 -69.6043 -127.752 -4689.44 42.304 -69.6043 42.304 -4360.25 GPRESSURE: 665 -4554.75 -139.506 -61.8778 -125.06 -4628.93 31.4827 -69.1507 33.2948 -4309.83 ENERGY: 665 2432.7076 3616.1064 5748.7000 13.5686 -86809.6522 1221.0334 0.0000 0.0000 0.0000 -73777.5363 0.0000 -73777.5363 -73777.5363 0.0000 -4556.8236 -4497.8332 329585.6008 -4556.8236 -4497.8332 LINE MINIMIZER BRACKET: DX 0.000470206 2.78483e-05 DU -5.20886 0.020293 DUDX -22778.4 -143.755 1201.14 PRESSURE: 666 -4619.14 -127.99 -69.7117 -127.99 -4688 42.3868 -69.7117 42.3868 -4359.68 GPRESSURE: 666 -4554.57 -139.487 -62.0027 -125.046 -4628.88 31.5252 -69.2718 33.2602 -4310.28 ENERGY: 666 2432.1483 3615.9331 5748.7376 13.5981 -86808.7615 1220.7892 0.0000 0.0000 0.0000 -73777.5552 0.0000 -73777.5552 -73777.5552 0.0000 -4555.6055 -4497.9105 329585.6008 -4555.6055 -4497.9105 LINE MINIMIZER BRACKET: DX 0.000470206 2.78483e-06 DU -5.20886 0.00138718 DUDX -22778.4 -143.755 -9.46335 PRESSURE: 667 -4618.96 -128.019 -69.7279 -128.019 -4687.85 42.3952 -69.7279 42.3952 -4359.61 GPRESSURE: 667 -4554.56 -139.488 -62.021 -125.047 -4628.88 31.529 -69.2894 33.2556 -4310.32 ENERGY: 667 2432.0873 3615.9144 5748.7418 13.6014 -86808.6638 1220.7623 0.0000 0.0000 0.0000 -73777.5566 0.0000 -73777.5566 -73777.5566 0.0000 -4555.4728 -4497.9206 329585.6008 -4555.4728 -4497.9206 LINE MINIMIZER REDUCING GRADIENT FROM 53167.8 TO 53.1678 PRESSURE: 668 -4624.85 -126.433 -74.2038 -126.433 -4686.73 41.8956 -74.2038 41.8956 -4366.84 GPRESSURE: 668 -4562.62 -140.274 -63.5469 -127.241 -4628.29 30.3996 -67.7291 29.5201 -4325.27 ENERGY: 668 2429.0543 3611.9239 5747.4427 12.7444 -86831.1507 1225.4696 0.0000 0.0000 0.0000 -73804.5158 0.0000 -73804.5158 -73804.5158 0.0000 -4559.4724 -4505.3945 329585.6008 -4559.4724 -4505.3945 PRESSURE: 669 -4646.58 -125.103 -78.4306 -125.103 -4701 40.7747 -78.4306 40.7747 -4391.71 GPRESSURE: 669 -4570.42 -141.243 -64.8917 -129.706 -4627.1 29.0797 -65.9427 25.5184 -4342.16 ENERGY: 669 2445.1227 3614.1289 5746.4530 12.3262 -86854.2741 1233.2054 0.0000 0.0000 0.0000 -73803.0379 0.0000 -73803.0379 -73803.0379 0.0000 -4579.7618 -4513.2227 329585.6008 -4579.7618 -4513.2227 LINE MINIMIZER BRACKET: DX 0.000771212 0.000771212 DU -26.9592 1.47794 DUDX -53167.8 -16494 20322.8 PRESSURE: 670 -4632.56 -125.755 -76.1106 -125.755 -4691.25 41.3833 -76.1106 41.3833 -4375.77 GPRESSURE: 670 -4566.09 -140.632 -64.1553 -128.258 -4627.86 29.7499 -66.9331 27.674 -4332.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2433.8943 3612.1437 5746.9612 12.5021 -86841.4048 1228.5514 0.0000 0.0000 0.0000 -73807.3521 0.0000 -73807.3521 -73807.3521 0.0000 -4566.5263 -4508.8411 329585.6008 -4566.5263 -4508.8411 LINE MINIMIZER BRACKET: DX 0.000345467 0.000425745 DU -2.83631 4.31425 DUDX -16494 -27.2927 20322.8 LINE MINIMIZER REDUCING GRADIENT FROM 63842.6 TO 63.8426 PRESSURE: 671 -4605.76 -126.888 -78.3073 -126.888 -4675.93 39.3566 -78.3073 39.3566 -4359.37 GPRESSURE: 671 -4550.46 -139.885 -67.5995 -129.433 -4620.7 28.3053 -69.9189 24.3493 -4324.36 ENERGY: 671 2429.5054 3608.3034 5746.2423 12.4024 -86852.7416 1230.3329 0.0000 0.0000 0.0000 -73825.9552 0.0000 -73825.9552 -73825.9552 0.0000 -4547.0197 -4498.5073 329585.6008 -4547.0197 -4498.5073 PRESSURE: 672 -4583.59 -128.056 -80.441 -128.056 -4665.36 37.1204 -80.441 37.1204 -4347.91 GPRESSURE: 672 -4534.71 -139.169 -70.9892 -130.691 -4613.55 26.7331 -72.8467 20.8903 -4316.45 ENERGY: 672 2429.5503 3606.2309 5745.6072 12.3625 -86864.2569 1232.9039 0.0000 0.0000 0.0000 -73837.6021 0.0000 -73837.6021 -73837.6021 0.0000 -4532.2853 -4488.2395 329585.6008 -4532.2853 -4488.2395 PRESSURE: 673 -4553.64 -130.348 -84.9351 -130.348 -4658.01 32.9534 -84.9351 32.9534 -4340.18 GPRESSURE: 673 -4503.4 -137.733 -78.0212 -133.28 -4598.83 24.1763 -78.943 14.503 -4301.85 ENERGY: 673 2442.9703 3607.3822 5744.5935 12.4588 -86887.9830 1240.4644 0.0000 0.0000 0.0000 -73840.1139 0.0000 -73840.1139 -73840.1139 0.0000 -4517.2751 -4468.0271 329585.6008 -4517.2751 -4468.0271 PRESSURE: 674 -4550.3 -134.805 -94.7721 -134.805 -4698.71 24.6829 -94.7721 24.6829 -4384.44 GPRESSURE: 674 -4440.53 -134.817 -92.9906 -138.843 -4567.78 20.0823 -92.007 2.5962 -4276.33 ENERGY: 674 2523.6295 3630.8301 5743.6116 13.3389 -86938.0077 1265.6813 0.0000 0.0000 0.0000 -73760.9162 0.0000 -73760.9162 -73760.9162 0.0000 -4544.4809 -4428.2125 329585.6008 -4544.4809 -4428.2125 LINE MINIMIZER BRACKET: DX 0.000690625 0.00138125 DU -2.51179 79.1976 DUDX -23766.2 16533.5 98438.8 PRESSURE: 675 -4563.71 -129.426 -83.0698 -129.426 -4658.73 34.6704 -83.0698 34.6704 -4340.99 GPRESSURE: 675 -4516.33 -138.344 -75.1158 -132.218 -4604.87 25.1904 -76.4156 17.0993 -4307.73 ENERGY: 675 2435.3167 3606.0568 5744.9673 12.3912 -86878.1858 1236.9711 0.0000 0.0000 0.0000 -73842.4827 0.0000 -73842.4827 -73842.4827 0.0000 -4521.1459 -4476.3083 329585.6008 -4521.1459 -4476.3083 LINE MINIMIZER BRACKET: DX 0.000407577 0.000283048 DU -4.88061 2.36882 DUDX -23766.2 -19.9847 16533.5 LINE MINIMIZER REDUCING GRADIENT FROM 63748.4 TO 63.7484 PRESSURE: 676 -4569.17 -136.741 -77.6286 -136.741 -4646.9 22.8742 -77.6286 22.8742 -4325.5 GPRESSURE: 676 -4532.73 -142.403 -78.2848 -139.614 -4604.62 24.13 -78.4464 15.6193 -4295.05 ENERGY: 676 2429.5314 3605.8238 5743.5731 12.4588 -86904.5519 1240.5636 0.0000 0.0000 0.0000 -73872.6012 0.0000 -73872.6012 -73872.6012 0.0000 -4513.8552 -4477.4657 329585.6008 -4513.8552 -4477.4657 PRESSURE: 677 -4593.79 -144.139 -72.1354 -144.139 -4654.42 11.019 -72.1354 11.019 -4329.3 GPRESSURE: 677 -4549.01 -146.597 -81.4216 -147.137 -4604.17 23.3466 -80.3794 14.3837 -4282.54 ENERGY: 677 2440.5591 3613.1647 5742.4858 12.6854 -86931.7769 1247.4053 0.0000 0.0000 0.0000 -73875.4766 0.0000 -73875.4766 -73875.4766 0.0000 -4525.8357 -4478.5761 329585.6008 -4525.8357 -4478.5761 PRESSURE: 678 -4700.4 -159.581 -61.5923 -159.581 -4727.36 -12.7358 -61.5923 -12.7358 -4393.53 GPRESSURE: 678 -4581.05 -155.721 -88.1122 -162.904 -4602.46 22.6231 -84.4984 12.637 -4256.59 ENERGY: 678 2513.6081 3650.6521 5741.2120 13.6050 -86988.6765 1271.2732 0.0000 0.0000 0.0000 -73798.3262 0.0000 -73798.3262 -73798.3262 0.0000 -4607.0959 -4480.0353 329585.6008 -4607.0959 -4480.0353 LINE MINIMIZER BRACKET: DX 0.000685289 0.00137058 DU -2.87544 77.1504 DUDX -24128.9 15755.4 96933.4 PRESSURE: 679 -4581.87 -141.138 -74.2731 -141.138 -4649.25 15.6584 -74.2731 15.6584 -4325.46 GPRESSURE: 679 -4542.7 -144.859 -80.1614 -144.08 -4604.49 23.5814 -79.5931 14.7928 -4287.43 ENERGY: 679 2434.1906 3609.3600 5742.8787 12.5771 -86920.9688 1244.3095 0.0000 0.0000 0.0000 -73877.6528 0.0000 -73877.6528 -73877.6528 0.0000 -4518.8596 -4478.2051 329585.6008 -4518.8596 -4478.2051 LINE MINIMIZER BRACKET: DX 0.000414706 0.000270583 DU -5.05164 2.1762 DUDX -24128.9 -32.2817 15755.4 LINE MINIMIZER REDUCING GRADIENT FROM 48464.2 TO 48.4642 PRESSURE: 680 -4532.71 -128.964 -88.454 -128.964 -4616.79 14.4764 -88.454 14.4764 -4295.72 GPRESSURE: 680 -4518.4 -138.26 -97.5211 -134.991 -4594.19 24.6395 -94.1736 16.8393 -4279 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2429.8190 3608.8119 5741.1729 12.5226 -86943.2299 1249.1131 0.0000 0.0000 0.0000 -73901.7906 0.0000 -73901.7906 -73901.7906 0.0000 -4481.7389 -4463.8613 329585.6008 -4481.7389 -4463.8613 PRESSURE: 681 -4499.73 -116.513 -102.755 -116.513 -4599.61 13.2903 -102.755 13.2903 -4281.32 GPRESSURE: 681 -4495.79 -131.755 -115.137 -125.998 -4584.21 26.0477 -108.974 19.2416 -4271.28 ENERGY: 681 2443.3559 3614.1314 5739.7955 12.8870 -86966.1789 1256.2705 0.0000 0.0000 0.0000 -73899.7387 0.0000 -73899.7387 -73899.7387 0.0000 -4460.2197 -4450.4284 329585.6008 -4460.2197 -4450.4284 LINE MINIMIZER BRACKET: DX 0.000771908 0.000771908 DU -24.1377 2.05182 DUDX -48464.2 -14456.8 19605.4 PRESSURE: 682 -4516.87 -123.749 -94.5092 -123.749 -4607.75 14.0117 -94.5092 14.0117 -4287.74 GPRESSURE: 682 -4508.7 -135.51 -104.962 -131.184 -4590.02 25.2312 -100.427 17.8442 -4275.63 ENERGY: 682 2433.3524 3610.3426 5740.5510 12.6259 -86952.8706 1251.8451 0.0000 0.0000 0.0000 -73904.1535 0.0000 -73904.1535 -73904.1535 0.0000 -4470.7884 -4458.1190 329585.6008 -4470.7884 -4458.1190 LINE MINIMIZER BRACKET: DX 0.000326012 0.000445897 DU -2.36297 4.41479 DUDX -14456.8 -80.9659 19605.4 PRESSURE: 683 -4514.91 -122.998 -95.3267 -122.998 -4606.7 13.95 -95.3267 13.95 -4286.81 GPRESSURE: 683 -4507.38 -135.102 -105.967 -130.634 -4589.43 25.3155 -101.275 17.9901 -4275.12 ENERGY: 683 2434.0839 3610.6334 5740.4705 12.6458 -86954.1693 1252.2516 0.0000 0.0000 0.0000 -73904.0840 0.0000 -73904.0840 -73904.0840 0.0000 -4469.4724 -4457.3098 329585.6008 -4469.4724 -4457.3098 LINE MINIMIZER BRACKET: DX 0.000326012 4.45897e-05 DU -2.36297 0.0694938 DUDX -14456.8 -80.9659 1886.13 PRESSURE: 684 -4516.66 -123.668 -94.593 -123.668 -4607.63 14.0017 -94.593 14.0017 -4287.65 GPRESSURE: 684 -4508.56 -135.463 -105.065 -131.123 -4589.95 25.2355 -100.514 17.855 -4275.58 ENERGY: 684 2433.4229 3610.3708 5740.5429 12.6278 -86952.9944 1251.8854 0.0000 0.0000 0.0000 -73904.1446 0.0000 -73904.1446 -73904.1446 0.0000 -4470.6475 -4458.0310 329585.6008 -4470.6475 -4458.0310 LINE MINIMIZER BRACKET: DX 0.000326012 4.45897e-06 DU -2.36297 0.00892236 DUDX -14456.8 -80.9659 115.758 PRESSURE: 685 -4516.85 -123.739 -94.5164 -123.739 -4607.74 14.0139 -94.5164 14.0139 -4287.73 GPRESSURE: 685 -4508.69 -135.504 -104.971 -131.177 -4590.01 25.2348 -100.435 17.8484 -4275.63 ENERGY: 685 2433.3594 3610.3454 5740.5502 12.6261 -86952.8825 1251.8491 0.0000 0.0000 0.0000 -73904.1522 0.0000 -73904.1522 -73904.1522 0.0000 -4470.7737 -4458.1097 329585.6008 -4470.7737 -4458.1097 LINE MINIMIZER BRACKET: DX 0.000326012 4.45897e-07 DU -2.36297 0.00133831 DUDX -14456.8 -80.9659 -61.3089 PRESSURE: 686 -4516.87 -123.749 -94.5092 -123.749 -4607.75 14.0117 -94.5092 14.0117 -4287.74 GPRESSURE: 686 -4508.7 -135.51 -104.962 -131.184 -4590.02 25.2312 -100.427 17.8442 -4275.63 ENERGY: 686 2433.3524 3610.3426 5740.5510 12.6259 -86952.8706 1251.8451 0.0000 0.0000 0.0000 -73904.1535 0.0000 -73904.1535 -73904.1535 0.0000 -4470.7884 -4458.1190 329585.6008 -4470.7884 -4458.1190 LINE MINIMIZER REDUCING GRADIENT FROM 57039.7 TO 57.0397 PRESSURE: 687 -4521.73 -128.818 -98.1937 -128.818 -4610.7 18.9988 -98.1937 18.9988 -4282.52 GPRESSURE: 687 -4526.85 -143.019 -108.202 -137.052 -4602.95 29.4196 -103.131 22.1348 -4280.02 ENERGY: 687 2427.8582 3610.8322 5739.6976 12.8004 -86965.4683 1253.9254 0.0000 0.0000 0.0000 -73920.3546 0.0000 -73920.3546 -73920.3546 0.0000 -4471.6477 -4469.9402 329585.6008 -4471.6477 -4469.9402 PRESSURE: 688 -4531.06 -133.903 -102.002 -133.903 -4618.04 24.1099 -102.002 24.1099 -4281.95 GPRESSURE: 688 -4545.25 -150.66 -111.576 -143.056 -4616.05 33.8282 -105.947 26.6251 -4284.91 ENERGY: 688 2426.9565 3613.1543 5738.9334 13.0784 -86978.3101 1256.6920 0.0000 0.0000 0.0000 -73929.4955 0.0000 -73929.4955 -73929.4955 0.0000 -4477.0152 -4482.0706 329585.6008 -4477.0152 -4482.0706 PRESSURE: 689 -4562.41 -144.031 -109.415 -144.031 -4645.87 34.5527 -109.415 34.5527 -4294.49 GPRESSURE: 689 -4582.08 -166.238 -118.099 -155.395 -4642.68 43.13 -111.371 36.0213 -4295.9 ENERGY: 689 2438.9685 3623.2979 5737.6705 13.9427 -87004.4607 1264.3279 0.0000 0.0000 0.0000 -73926.2531 0.0000 -73926.2531 -73926.2531 0.0000 -4500.9260 -4506.8871 329585.6008 -4500.9260 -4506.8871 LINE MINIMIZER BRACKET: DX 0.000347823 0.000695646 DU -9.14095 3.24238 DUDX -36557.5 -16027.7 25220.7 PRESSURE: 690 -4541.15 -137.761 -104.898 -137.761 -4626.75 28.0924 -104.898 28.0924 -4284.71 GPRESSURE: 690 -4559.47 -156.576 -114.127 -147.708 -4626.31 37.3231 -108.076 30.1724 -4289.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2429.4202 3616.2133 5738.4024 13.3646 -86988.3732 1259.3139 0.0000 0.0000 0.0000 -73931.6587 0.0000 -73931.6587 -73931.6587 0.0000 -4484.2041 -4491.6055 329585.6008 -4484.2041 -4491.6055 LINE MINIMIZER BRACKET: DX 0.000269462 0.000426184 DU -2.16322 5.4056 DUDX -16027.7 -84.5448 25220.7 PRESSURE: 691 -4542.93 -138.381 -105.338 -138.381 -4628.37 28.7252 -105.338 28.7252 -4285.36 GPRESSURE: 691 -4561.67 -157.529 -114.513 -148.462 -4627.93 37.8836 -108.393 30.7419 -4289.68 ENERGY: 691 2430.0631 3616.7979 5738.3233 13.4155 -86989.9485 1259.7673 0.0000 0.0000 0.0000 -73931.5815 0.0000 -73931.5815 -73931.5815 0.0000 -4485.5533 -4493.0953 329585.6008 -4485.5533 -4493.0953 LINE MINIMIZER BRACKET: DX 0.000269462 4.26184e-05 DU -2.16322 0.0772636 DUDX -16027.7 -84.5448 2441.03 PRESSURE: 692 -4541.32 -137.818 -104.935 -137.818 -4626.91 28.1624 -104.935 28.1624 -4284.76 GPRESSURE: 692 -4559.68 -156.666 -114.159 -147.778 -4626.47 37.3854 -108.1 30.2357 -4289.1 ENERGY: 692 2429.4813 3616.2705 5738.3944 13.3696 -86988.5253 1259.3588 0.0000 0.0000 0.0000 -73931.6506 0.0000 -73931.6506 -73931.6506 0.0000 -4484.3298 -4491.7483 329585.6008 -4484.3298 -4491.7483 LINE MINIMIZER BRACKET: DX 0.000269462 4.26184e-06 DU -2.16322 0.00816993 DUDX -16027.7 -84.5448 167.994 PRESSURE: 693 -4541.17 -137.768 -104.902 -137.768 -4626.77 28.0994 -104.902 28.0994 -4284.71 GPRESSURE: 693 -4559.49 -156.586 -114.13 -147.716 -4626.32 37.3294 -108.078 30.1789 -4289.05 ENERGY: 693 2429.4262 3616.2190 5738.4016 13.3651 -86988.3883 1259.3184 0.0000 0.0000 0.0000 -73931.6579 0.0000 -73931.6579 -73931.6579 0.0000 -4484.2166 -4491.6197 329585.6008 -4484.2166 -4491.6197 LINE MINIMIZER BRACKET: DX 0.000269462 4.26184e-07 DU -2.16322 0.000839751 DUDX -16027.7 -84.5448 -59.3009 PRESSURE: 694 -4541.15 -137.761 -104.898 -137.761 -4626.75 28.0924 -104.898 28.0924 -4284.71 GPRESSURE: 694 -4559.47 -156.576 -114.127 -147.708 -4626.31 37.3231 -108.076 30.1724 -4289.04 ENERGY: 694 2429.4202 3616.2133 5738.4024 13.3646 -86988.3732 1259.3139 0.0000 0.0000 0.0000 -73931.6587 0.0000 -73931.6587 -73931.6587 0.0000 -4484.2041 -4491.6055 329585.6008 -4484.2041 -4491.6055 LINE MINIMIZER REDUCING GRADIENT FROM 55207.6 TO 55.2076 PRESSURE: 695 -4540.77 -140.586 -108.54 -140.586 -4622.47 24.147 -108.54 24.147 -4285.68 GPRESSURE: 695 -4560.21 -157.26 -115.951 -149.005 -4622.1 35.809 -110.133 27.7592 -4286.32 ENERGY: 695 2425.1918 3616.6416 5737.6404 13.3738 -87002.1638 1261.1045 0.0000 0.0000 0.0000 -73948.2118 0.0000 -73948.2118 -73948.2118 0.0000 -4482.9744 -4489.5420 329585.6008 -4482.9744 -4489.5420 PRESSURE: 696 -4544.85 -143.406 -112.015 -143.406 -4622.37 20.2298 -112.015 20.2298 -4290.92 GPRESSURE: 696 -4561.21 -158.029 -117.643 -150.371 -4617.92 34.394 -112.062 25.4546 -4283.71 ENERGY: 696 2424.3915 3618.5170 5736.9354 13.4098 -87016.2502 1263.5612 0.0000 0.0000 0.0000 -73959.4354 0.0000 -73959.4354 -73959.4354 0.0000 -4486.0490 -4487.6120 329585.6008 -4486.0490 -4487.6120 PRESSURE: 697 -4564.77 -148.521 -118.606 -148.521 -4634.18 12.543 -118.606 12.543 -4313.61 GPRESSURE: 697 -4562.32 -159.309 -120.787 -152.796 -4609.11 31.9366 -115.685 21.2155 -4278.2 ENERGY: 697 2433.1135 3626.6129 5735.6952 13.5631 -87044.5515 1270.5092 0.0000 0.0000 0.0000 -73965.0576 0.0000 -73965.0576 -73965.0576 0.0000 -4504.1868 -4483.2112 329585.6008 -4504.1868 -4483.2112 PRESSURE: 698 -4654.18 -157.755 -130.184 -157.755 -4708.01 -2.47588 -130.184 -2.47588 -4408.98 GPRESSURE: 698 -4563.51 -161.951 -125.942 -157.551 -4591.82 28.155 -121.841 13.892 -4267.13 ENERGY: 698 2492.3362 3660.2156 5733.8894 14.2040 -87103.5448 1292.8420 0.0000 0.0000 0.0000 -73910.0576 0.0000 -73910.0576 -73910.0576 0.0000 -4590.3876 -4474.1516 329585.6008 -4590.3876 -4474.1516 LINE MINIMIZER BRACKET: DX 0.000700154 0.00140031 DU -5.62225 55 DUDX -24027.6 7388.94 71379.2 PRESSURE: 699 -4558.52 -147.353 -117.048 -147.353 -4629.8 14.3532 -117.048 14.3532 -4306.66 GPRESSURE: 699 -4562.11 -159.034 -120.04 -152.242 -4611.18 32.4717 -114.816 22.1773 -4279.53 ENERGY: 699 2429.7658 3624.1450 5735.9718 13.5164 -87037.7033 1268.5944 0.0000 0.0000 0.0000 -73965.7099 0.0000 -73965.7099 -73965.7099 0.0000 -4498.3270 -4484.2733 329585.6008 -4498.3270 -4484.2733 LINE MINIMIZER BRACKET: DX 0.000532393 0.000167761 DU -6.27453 0.652279 DUDX -24027.6 -166.271 7388.94 PRESSURE: 700 -4559.11 -147.492 -117.186 -147.492 -4630.18 14.1622 -117.186 14.1622 -4307.32 GPRESSURE: 700 -4562.15 -159.083 -120.096 -152.318 -4610.96 32.4075 -114.883 22.0703 -4279.4 TIMING: 700 CPU: 103.816, 0.140836/step Wall: 103.816, 0.140836/step, 0.1291 hours remaining, 2579.476562 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 2430.0648 3624.3768 5735.9436 13.5208 -87038.3877 1268.7787 0.0000 0.0000 0.0000 -73965.7031 0.0000 -73965.7031 -73965.7031 0.0000 -4498.8720 -4484.1701 329585.6008 -4498.8720 -4484.1701 LINE MINIMIZER BRACKET: DX 0.000532393 1.67761e-05 DU -6.27453 0.00685503 DUDX -24027.6 -166.271 588.372 PRESSURE: 701 -4558.59 -147.376 -117.062 -147.376 -4629.84 14.3243 -117.062 14.3243 -4306.75 GPRESSURE: 701 -4562.11 -159.043 -120.042 -152.255 -4611.14 32.4615 -114.82 22.1606 -4279.51 ENERGY: 701 2429.8085 3624.1783 5735.9677 13.5170 -87037.7961 1268.6209 0.0000 0.0000 0.0000 -73965.7036 0.0000 -73965.7036 -73965.7036 0.0000 -4498.3980 -4484.2511 329585.6008 -4498.3980 -4484.2511 LINE MINIMIZER BRACKET: DX 0.000532393 2.42601e-06 DU -6.27453 0.00633019 DUDX -24027.6 -166.271 -57.0591 PRESSURE: 702 -4558.52 -147.353 -117.048 -147.353 -4629.8 14.3532 -117.048 14.3532 -4306.66 GPRESSURE: 702 -4562.11 -159.034 -120.04 -152.242 -4611.18 32.4717 -114.816 22.1773 -4279.53 ENERGY: 702 2429.7658 3624.1450 5735.9718 13.5164 -87037.7033 1268.5944 0.0000 0.0000 0.0000 -73965.7099 0.0000 -73965.7099 -73965.7099 0.0000 -4498.3270 -4484.2733 329585.6008 -4498.3270 -4484.2733 LINE MINIMIZER REDUCING GRADIENT FROM 49807.6 TO 49.8076 PRESSURE: 703 -4559.35 -140.571 -117.035 -140.571 -4640.49 18.0474 -117.035 18.0474 -4299.06 GPRESSURE: 703 -4550.11 -153.891 -118.692 -147.641 -4614.29 35.9717 -114.903 24.4029 -4274.27 ENERGY: 703 2428.0277 3621.5350 5734.5950 12.9563 -87062.2725 1272.9821 0.0000 0.0000 0.0000 -73992.1764 0.0000 -73992.1764 -73992.1764 0.0000 -4499.6312 -4479.5565 329585.6008 -4499.6312 -4479.5565 PRESSURE: 704 -4575.31 -133.173 -117.105 -133.173 -4665.98 21.8118 -117.105 21.8118 -4306.93 GPRESSURE: 704 -4538.39 -148.563 -117.594 -142.8 -4617.03 39.8508 -115.145 27.0469 -4269.76 ENERGY: 704 2438.2985 3623.6799 5733.4589 12.7405 -87087.5557 1279.7647 0.0000 0.0000 0.0000 -73999.6130 0.0000 -73999.6130 -73999.6130 0.0000 -4516.0707 -4475.0605 329585.6008 -4516.0707 -4475.0605 PRESSURE: 705 -4650.85 -116.933 -117.669 -116.933 -4760.59 29.5702 -117.669 29.5702 -4368.67 GPRESSURE: 705 -4513.9 -137.694 -116.276 -132.768 -4620.7 48.5838 -116.311 33.4491 -4262.44 ENERGY: 705 2495.1895 3642.1962 5731.9388 13.3687 -87139.6206 1300.7894 0.0000 0.0000 0.0000 -73956.1381 0.0000 -73956.1381 -73956.1381 0.0000 -4593.3712 -4465.6808 329585.6008 -4593.3712 -4465.6808 LINE MINIMIZER BRACKET: DX 0.000725296 0.00145059 DU -7.43657 43.4749 DUDX -23428.7 3095.67 56934.7 PRESSURE: 706 -4572.67 -134.017 -117.104 -134.017 -4662.25 21.411 -117.104 21.411 -4305.17 GPRESSURE: 706 -4539.73 -149.147 -117.718 -143.331 -4616.72 39.4219 -115.118 26.76 -4270.2 ENERGY: 706 2436.4904 3623.1878 5733.5781 12.7477 -87084.5663 1278.8535 0.0000 0.0000 0.0000 -73999.7088 0.0000 -73999.7088 -73999.7088 0.0000 -4513.3657 -4475.5488 329585.6008 -4513.3657 -4475.5488 LINE MINIMIZER BRACKET: DX 0.000641196 8.41003e-05 DU -7.53234 0.0957754 DUDX -23428.7 9.87145 3095.67 LINE MINIMIZER REDUCING GRADIENT FROM 59968.8 TO 59.9688 PRESSURE: 707 -4605.63 -146.8 -111.949 -146.8 -4677.61 22.9923 -111.949 22.9923 -4302.26 GPRESSURE: 707 -4567.32 -161.708 -112.245 -154.228 -4635.63 33.2769 -114.547 22.311 -4277.49 ENERGY: 707 2433.8919 3618.6503 5732.4195 12.6017 -87105.5365 1283.8777 0.0000 0.0000 0.0000 -74024.0955 0.0000 -74024.0955 -74024.0955 0.0000 -4528.4989 -4493.4792 329585.6008 -4528.4989 -4493.4792 PRESSURE: 708 -4657.16 -159.034 -107.051 -159.034 -4710.9 24.2548 -107.051 24.2548 -4318.72 GPRESSURE: 708 -4595.78 -174.252 -107.288 -165.098 -4654.52 27.1364 -114.484 17.947 -4286.68 ENERGY: 708 2451.0566 3620.5163 5731.5151 12.7708 -87127.2877 1291.9206 0.0000 0.0000 0.0000 -74019.5084 0.0000 -74019.5084 -74019.5084 0.0000 -4562.2605 -4512.3256 329585.6008 -4562.2605 -4512.3256 LINE MINIMIZER BRACKET: DX 0.000649568 0.000649568 DU -24.3867 4.58702 DUDX -59968.8 -15321.4 29441 PRESSURE: 709 -4621.18 -151.033 -110.266 -151.033 -4687.1 23.4448 -110.266 23.4448 -4305.81 GPRESSURE: 709 -4576.97 -165.989 -110.506 -157.931 -4642.2 31.1571 -114.482 20.7931 -4280.51 ENERGY: 709 2437.5422 3618.5675 5732.0811 12.6239 -87112.9510 1286.2876 0.0000 0.0000 0.0000 -74025.8487 0.0000 -74025.8487 -74025.8487 0.0000 -4538.0277 -4499.8940 329585.6008 -4538.0277 -4499.8940 LINE MINIMIZER BRACKET: DX 0.000222318 0.00042725 DU -1.75326 6.34028 DUDX -15321.4 -22.033 29441 LINE MINIMIZER REDUCING GRADIENT FROM 50274.8 TO 50.2748 PRESSURE: 710 -4594.88 -150.846 -111.612 -150.846 -4664.39 24.887 -111.612 24.887 -4292.54 GPRESSURE: 710 -4561.23 -162.285 -111.127 -152.601 -4632.2 30.815 -118.167 21.2027 -4273.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2433.4525 3613.3723 5731.3971 12.4788 -87119.5658 1287.9172 0.0000 0.0000 0.0000 -74040.9478 0.0000 -74040.9478 -74040.9478 0.0000 -4517.2713 -4488.9994 329585.6008 -4517.2713 -4488.9994 PRESSURE: 711 -4572.36 -150.613 -112.846 -150.613 -4645.52 26.2954 -112.846 26.2954 -4283.24 GPRESSURE: 711 -4545.51 -158.636 -111.707 -147.323 -4622.19 30.4668 -121.788 21.6164 -4266.82 ENERGY: 711 2432.5561 3609.5601 5730.7678 12.3608 -87126.3336 1290.1151 0.0000 0.0000 0.0000 -74050.9736 0.0000 -74050.9736 -74050.9736 0.0000 -4500.3728 -4478.1717 329585.6008 -4500.3728 -4478.1717 PRESSURE: 712 -4538.71 -150.158 -114.992 -150.158 -4619.08 29.3789 -114.992 29.3789 -4276.23 GPRESSURE: 712 -4514.2 -151.624 -112.723 -137.07 -4601.98 30.1073 -128.886 22.7922 -4253.62 ENERGY: 712 2440.3412 3606.0781 5729.6741 12.2063 -87140.2334 1296.2510 0.0000 0.0000 0.0000 -74055.6828 0.0000 -74055.6828 -74055.6828 0.0000 -4478.0079 -4456.5982 329585.6008 -4478.0079 -4456.5982 PRESSURE: 713 -4516.99 -149.074 -118.458 -149.074 -4611.66 36.3864 -118.458 36.3864 -4309.53 GPRESSURE: 713 -4451.97 -138.504 -114.678 -117.478 -4561.05 30.4671 -142.914 26.3013 -4229.24 ENERGY: 713 2494.4124 3615.6395 5728.1473 12.2276 -87170.0351 1315.7739 0.0000 0.0000 0.0000 -74003.8344 0.0000 -74003.8344 -74003.8344 0.0000 -4479.3912 -4414.0845 329585.6008 -4479.3912 -4414.0845 LINE MINIMIZER BRACKET: DX 0.000702788 0.00140558 DU -4.70916 51.8484 DUDX -21359.5 7646.29 66331.2 PRESSURE: 714 -4546.17 -150.244 -114.431 -150.244 -4624.72 28.6217 -114.431 28.6217 -4276.59 GPRESSURE: 714 -4522.51 -153.414 -112.439 -139.727 -4607.46 30.2588 -126.977 22.531 -4257.1 ENERGY: 714 2437.0176 3606.4666 5729.9440 12.2368 -87136.4928 1294.3861 0.0000 0.0000 0.0000 -74056.4417 0.0000 -74056.4417 -74056.4417 0.0000 -4482.4937 -4462.3550 329585.6008 -4482.4937 -4462.3550 LINE MINIMIZER BRACKET: DX 0.000515511 0.000187277 DU -5.46802 0.758865 DUDX -21359.5 -96.1527 7646.29 PRESSURE: 715 -4545.35 -150.217 -114.486 -150.217 -4624.11 28.705 -114.486 28.705 -4276.49 GPRESSURE: 715 -4521.66 -153.214 -112.465 -139.44 -4606.91 30.251 -127.168 22.5649 -4256.74 ENERGY: 715 2437.3091 3606.4102 5729.9163 12.2334 -87136.8557 1294.5651 0.0000 0.0000 0.0000 -74056.4217 0.0000 -74056.4217 -74056.4217 0.0000 -4481.9852 -4461.7681 329585.6008 -4481.9852 -4461.7681 LINE MINIMIZER BRACKET: DX 0.000515511 1.87277e-05 DU -5.46802 0.0199846 DUDX -21359.5 -96.1527 677.664 PRESSURE: 716 -4546.09 -150.238 -114.432 -150.238 -4624.65 28.6276 -114.432 28.6276 -4276.59 GPRESSURE: 716 -4522.42 -153.391 -112.437 -139.694 -4607.4 30.2555 -126.991 22.5317 -4257.07 ENERGY: 716 2437.0464 3606.4608 5729.9412 12.2364 -87136.5293 1294.4040 0.0000 0.0000 0.0000 -74056.4405 0.0000 -74056.4405 -74056.4405 0.0000 -4482.4426 -4462.2965 329585.6008 -4482.4426 -4462.2965 LINE MINIMIZER BRACKET: DX 0.000515511 1.87277e-06 DU -5.46802 0.00111862 DUDX -21359.5 -96.1527 -18.8599 PRESSURE: 717 -4546.17 -150.244 -114.431 -150.244 -4624.72 28.6217 -114.431 28.6217 -4276.59 GPRESSURE: 717 -4522.51 -153.414 -112.439 -139.727 -4607.46 30.2588 -126.977 22.531 -4257.1 ENERGY: 717 2437.0176 3606.4666 5729.9440 12.2368 -87136.4928 1294.3861 0.0000 0.0000 0.0000 -74056.4416 0.0000 -74056.4416 -74056.4416 0.0000 -4482.4937 -4462.3550 329585.6008 -4482.4937 -4462.3550 LINE MINIMIZER REDUCING GRADIENT FROM 56005.2 TO 56.0052 PRESSURE: 718 -4571.17 -150.241 -106.047 -150.241 -4654.28 39.7643 -106.047 39.7643 -4283.76 GPRESSURE: 718 -4545.72 -148.913 -102.538 -131.924 -4633.15 46.5889 -122.361 39.8593 -4260.93 ENERGY: 718 2436.1845 3601.8934 5728.7069 12.0938 -87159.7222 1300.2912 0.0000 0.0000 0.0000 -74080.5524 0.0000 -74080.5524 -74080.5524 0.0000 -4503.0707 -4479.9351 329585.6008 -4503.0707 -4479.9351 PRESSURE: 719 -4613.68 -149.492 -97.9308 -149.492 -4700.51 50.6124 -97.9308 50.6124 -4308.37 GPRESSURE: 719 -4569.98 -144.149 -93.1849 -123.853 -4658.8 62.9432 -118.243 57.209 -4265.74 ENERGY: 719 2452.3814 3602.9961 5727.8423 12.3012 -87183.4952 1308.7346 0.0000 0.0000 0.0000 -74079.2395 0.0000 -74079.2395 -74079.2395 0.0000 -4540.8536 -4498.1732 329585.6008 -4540.8536 -4498.1732 LINE MINIMIZER BRACKET: DX 0.000654656 0.000654656 DU -24.1107 1.31286 DUDX -56005.2 -17479.8 21332 PRESSURE: 720 -4588 -150.024 -102.373 -150.024 -4672.94 44.6996 -102.373 44.6996 -4292.59 GPRESSURE: 720 -4556.41 -146.841 -98.274 -128.369 -4644.64 53.9554 -120.452 47.6742 -4262.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2441.3358 3601.6855 5728.2745 12.1438 -87170.2753 1303.7590 0.0000 0.0000 0.0000 -74083.0768 0.0000 -74083.0768 -74083.0768 0.0000 -4517.8443 -4487.9904 329585.6008 -4517.8443 -4487.9904 LINE MINIMIZER BRACKET: DX 0.00029364 0.000361017 DU -2.52438 3.83724 DUDX -17479.8 -113.95 21332 PRESSURE: 721 -4590.28 -150.021 -101.904 -150.021 -4675.42 45.2779 -101.904 45.2779 -4293.92 GPRESSURE: 721 -4557.7 -146.615 -97.7349 -127.958 -4646.01 54.8371 -120.203 48.6104 -4263.18 ENERGY: 721 2442.2061 3601.7388 5728.2264 12.1548 -87171.5590 1304.2210 0.0000 0.0000 0.0000 -74083.0120 0.0000 -74083.0120 -74083.0120 0.0000 -4519.8742 -4488.9638 329585.6008 -4519.8742 -4488.9638 LINE MINIMIZER BRACKET: DX 0.00029364 3.61017e-05 DU -2.52438 0.064787 DUDX -17479.8 -113.95 2025.85 PRESSURE: 722 -4588.24 -150.026 -102.322 -150.026 -4673.19 44.7553 -102.322 44.7553 -4292.72 GPRESSURE: 722 -4556.55 -146.82 -98.2154 -128.329 -4644.78 54.0413 -120.422 47.7651 -4262.94 ENERGY: 722 2441.4205 3601.6900 5728.2696 12.1449 -87170.4081 1303.8049 0.0000 0.0000 0.0000 -74083.0783 0.0000 -74083.0783 -74083.0783 0.0000 -4518.0501 -4488.0930 329585.6008 -4518.0501 -4488.0930 LINE MINIMIZER BRACKET: DX 3.61017e-06 3.24915e-05 DU -0.00151378 0.0663008 DUDX -113.95 99.874 2025.85 PRESSURE: 723 -4588.22 -150.029 -102.328 -150.029 -4673.16 44.752 -102.328 44.752 -4292.71 GPRESSURE: 723 -4556.54 -146.825 -98.2226 -128.336 -4644.76 54.0352 -120.427 47.7585 -4262.94 ENERGY: 723 2441.4120 3601.6895 5728.2701 12.1448 -87170.3925 1303.8003 0.0000 0.0000 0.0000 -74083.0758 0.0000 -74083.0758 -74083.0758 0.0000 -4518.0269 -4488.0802 329585.6008 -4518.0269 -4488.0802 LINE MINIMIZER BRACKET: DX 3.61017e-07 3.24915e-05 DU -0.00243075 0.0663008 DUDX 78.5676 99.874 2025.85 PRESSURE: 724 -4588.24 -150.026 -102.322 -150.026 -4673.19 44.7553 -102.322 44.7553 -4292.72 GPRESSURE: 724 -4556.55 -146.82 -98.2154 -128.329 -4644.78 54.0413 -120.422 47.7651 -4262.94 ENERGY: 724 2441.4205 3601.6900 5728.2696 12.1449 -87170.4081 1303.8049 0.0000 0.0000 0.0000 -74083.0783 0.0000 -74083.0783 -74083.0783 0.0000 -4518.0501 -4488.0930 329585.6008 -4518.0501 -4488.0930 LINE MINIMIZER REDUCING GRADIENT FROM 49001.7 TO 49.0017 PRESSURE: 725 -4586.35 -149.347 -105.002 -149.347 -4671.41 43.517 -105.002 43.517 -4289.54 GPRESSURE: 725 -4552.16 -147.758 -100.113 -127.586 -4639.01 54.7326 -122.789 48.5404 -4260.58 ENERGY: 725 2440.7210 3599.1433 5727.7394 12.1048 -87183.3096 1306.2554 0.0000 0.0000 0.0000 -74097.3457 0.0000 -74097.3457 -74097.3457 0.0000 -4515.7695 -4483.9149 329585.6008 -4515.7695 -4483.9149 PRESSURE: 726 -4588.13 -148.443 -107.69 -148.443 -4673.47 42.3877 -107.69 42.3877 -4290.38 GPRESSURE: 726 -4547.79 -148.583 -102.052 -126.741 -4633.3 55.5629 -125.195 49.4474 -4258.57 ENERGY: 726 2443.3361 3597.9874 5727.2813 12.1189 -87196.3956 1309.2684 0.0000 0.0000 0.0000 -74106.4034 0.0000 -74106.4034 -74106.4034 0.0000 -4517.3269 -4479.8875 329585.6008 -4517.3269 -4479.8875 PRESSURE: 727 -4603.43 -146.22 -113.179 -146.22 -4689.17 40.5326 -113.179 40.5326 -4303.47 GPRESSURE: 727 -4539.79 -150.196 -106.121 -125.02 -4622.21 57.7202 -130.174 51.7423 -4255 ENERGY: 727 2458.5100 3599.8537 5726.5781 12.3069 -87223.2031 1317.0152 0.0000 0.0000 0.0000 -74108.9392 0.0000 -74108.9392 -74108.9392 0.0000 -4532.0218 -4472.3323 329585.6008 -4532.0218 -4472.3323 PRESSURE: 728 -4678.52 -139.936 -124.649 -139.936 -4765.02 38.1688 -124.649 38.1688 -4374.75 GPRESSURE: 728 -4524.14 -153.021 -115.03 -121.132 -4599.49 63.6924 -140.781 57.9314 -4248.94 ENERGY: 728 2528.8113 3620.3344 5725.9779 13.3048 -87278.1552 1339.6653 0.0000 0.0000 0.0000 -74050.0617 0.0000 -74050.0617 -74050.0617 0.0000 -4606.0941 -4457.5233 329585.6008 -4606.0941 -4457.5233 LINE MINIMIZER BRACKET: DX 0.000690602 0.0013812 DU -2.53579 58.8775 DUDX -18618.8 11866.1 73484.3 PRESSURE: 729 -4595.88 -147.187 -111.054 -147.187 -4681.4 41.1745 -111.054 41.1745 -4296.7 GPRESSURE: 729 -4542.86 -149.635 -104.524 -125.736 -4626.44 56.8146 -128.234 50.7915 -4256.33 ENERGY: 729 2451.1502 3598.4832 5726.8136 12.2102 -87212.9228 1313.7833 0.0000 0.0000 0.0000 -74110.4823 0.0000 -74110.4823 -74110.4823 0.0000 -4524.6566 -4475.2092 329585.6008 -4524.6566 -4475.2092 LINE MINIMIZER BRACKET: DX 0.000426901 0.000263701 DU -4.07883 1.54304 DUDX -18618.8 208.793 11866.1 PRESSURE: 730 -4594.92 -147.312 -110.745 -147.312 -4680.35 41.2942 -110.745 41.2942 -4295.85 GPRESSURE: 730 -4543.44 -149.519 -104.304 -125.826 -4627.13 56.6871 -127.955 50.6544 -4256.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2450.1408 3598.3378 5726.8556 12.1974 -87211.2974 1313.2921 0.0000 0.0000 0.0000 -74110.4737 0.0000 -74110.4737 -74110.4737 0.0000 -4523.7075 -4475.7163 329585.6008 -4523.7075 -4475.7163 LINE MINIMIZER BRACKET: DX 4.26901e-05 0.000263701 DU -0.0085114 1.54304 DUDX -1675.89 208.793 11866.1 PRESSURE: 731 -4595.62 -147.22 -110.975 -147.22 -4681.15 41.2042 -110.975 41.2042 -4296.48 GPRESSURE: 731 -4543.01 -149.607 -104.467 -125.76 -4626.64 56.7809 -128.163 50.754 -4256.4 ENERGY: 731 2450.8872 3598.4440 5726.8243 12.2068 -87212.5150 1313.6568 0.0000 0.0000 0.0000 -74110.4959 0.0000 -74110.4959 -74110.4959 0.0000 -4524.4180 -4475.3488 329585.6008 -4524.4180 -4475.3488 LINE MINIMIZER BRACKET: DX 3.17713e-05 1.09187e-05 DU -0.0222052 0.0136938 DUDX -1675.89 -273.252 208.793 PRESSURE: 732 -4595.65 -147.217 -110.984 -147.217 -4681.17 41.1975 -110.984 41.1975 -4296.51 GPRESSURE: 732 -4543 -149.61 -104.475 -125.758 -4626.61 56.7806 -128.172 50.7543 -4256.4 ENERGY: 732 2450.9134 3598.4478 5726.8232 12.2071 -87212.5564 1313.6694 0.0000 0.0000 0.0000 -74110.4954 0.0000 -74110.4954 -74110.4954 0.0000 -4524.4424 -4475.3357 329585.6008 -4524.4424 -4475.3357 LINE MINIMIZER BRACKET: DX 3.17713e-05 1.09187e-06 DU -0.0222052 0.000544329 DUDX -1675.89 -273.252 -225.021 PRESSURE: 733 -4595.62 -147.22 -110.975 -147.22 -4681.15 41.2042 -110.975 41.2042 -4296.48 GPRESSURE: 733 -4543.01 -149.607 -104.467 -125.76 -4626.64 56.7809 -128.163 50.754 -4256.4 ENERGY: 733 2450.8872 3598.4440 5726.8243 12.2068 -87212.5150 1313.6568 0.0000 0.0000 0.0000 -74110.4959 0.0000 -74110.4959 -74110.4959 0.0000 -4524.4180 -4475.3488 329585.6008 -4524.4180 -4475.3488 LINE MINIMIZER REDUCING GRADIENT FROM 48437.5 TO 48.4375 PRESSURE: 734 -4578.35 -143.052 -113.685 -143.052 -4667.05 47.8219 -113.685 47.8219 -4309.26 GPRESSURE: 734 -4536.89 -152.745 -110.509 -124.501 -4625.47 61.8873 -131.1 53.4482 -4265.56 ENERGY: 734 2444.5984 3598.2995 5725.7689 11.9115 -87233.3122 1318.3648 0.0000 0.0000 0.0000 -74134.3690 0.0000 -74134.3690 -74134.3690 0.0000 -4518.2217 -4475.9730 329585.6008 -4518.2217 -4475.9730 PRESSURE: 735 -4575.37 -138.462 -116.498 -138.462 -4667.39 53.6992 -116.498 53.6992 -4337.04 GPRESSURE: 735 -4530.64 -155.904 -116.861 -123.266 -4624.24 66.7615 -134.298 55.9258 -4275.45 ENERGY: 735 2450.0081 3603.0796 5724.9342 11.7540 -87254.6984 1325.2118 0.0000 0.0000 0.0000 -74139.7107 0.0000 -74139.7107 -74139.7107 0.0000 -4526.6005 -4476.7768 329585.6008 -4526.6005 -4476.7768 PRESSURE: 736 -4611.72 -127.429 -121.679 -127.429 -4711.06 63.4813 -121.679 63.4813 -4437.38 GPRESSURE: 736 -4516.86 -161.684 -129.651 -120.369 -4621.42 76.0925 -140.698 60.5048 -4297.09 ENERGY: 736 2496.1579 3627.4380 5723.9361 11.8526 -87299.1724 1345.6463 0.0000 0.0000 0.0000 -74094.1414 0.0000 -74094.1414 -74094.1414 0.0000 -4586.7189 -4478.4543 329585.6008 -4586.7189 -4478.4543 LINE MINIMIZER BRACKET: DX 0.00068488 0.00136976 DU -5.3417 45.5693 DUDX -21387.3 5811.05 61006.1 PRESSURE: 737 -4574.75 -139.514 -115.946 -139.514 -4666.11 52.5364 -115.946 52.5364 -4329.92 GPRESSURE: 737 -4531.93 -155.263 -115.537 -123.563 -4624.51 65.7718 -133.65 55.4488 -4273.35 ENERGY: 737 2447.8696 3601.6454 5725.0937 11.7761 -87250.0824 1323.5668 0.0000 0.0000 0.0000 -74140.1308 0.0000 -74140.1308 -74140.1308 0.0000 -4523.5905 -4476.5937 329585.6008 -4523.5905 -4476.5937 LINE MINIMIZER BRACKET: DX 0.000538674 0.000146206 DU -5.76174 0.420042 DUDX -21387.3 -12.2411 5811.05 LINE MINIMIZER REDUCING GRADIENT FROM 52265.2 TO 52.2652 PRESSURE: 738 -4567.52 -135.995 -114.152 -135.995 -4656.02 56.3919 -114.152 56.3919 -4313.9 GPRESSURE: 738 -4544 -152.041 -117.315 -121.736 -4639.59 71.2085 -134.291 59.7294 -4265.84 ENERGY: 738 2439.7695 3602.8452 5724.0821 11.6006 -87269.2997 1327.9184 0.0000 0.0000 0.0000 -74163.0839 0.0000 -74163.0839 -74163.0839 0.0000 -4512.4788 -4483.1463 329585.6008 -4512.4788 -4483.1463 PRESSURE: 739 -4575.69 -132.195 -112.04 -132.195 -4661.53 59.6183 -112.04 59.6183 -4314.09 GPRESSURE: 739 -4555.86 -149.046 -119.188 -120.156 -4654.76 76.3776 -135.004 63.8078 -4259.32 ENERGY: 739 2446.5377 3609.0868 5723.3041 11.6818 -87288.9568 1334.6201 0.0000 0.0000 0.0000 -74163.7263 0.0000 -74163.7263 -74163.7263 0.0000 -4517.1040 -4489.9813 329585.6008 -4517.1040 -4489.9813 PRESSURE: 740 -4639.42 -123.577 -106.991 -123.577 -4719.79 64.0467 -106.991 64.0467 -4363.19 GPRESSURE: 740 -4579.83 -143.663 -123.32 -117.535 -4685.84 85.7454 -136.732 71.1717 -4249.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2504.9933 3636.7330 5722.4436 12.6184 -87330.3591 1355.4587 0.0000 0.0000 0.0000 -74098.1122 0.0000 -74098.1122 -74098.1122 0.0000 -4574.1323 -4504.9413 329585.6008 -4574.1323 -4504.9413 LINE MINIMIZER BRACKET: DX 0.000648929 0.00129786 DU -0.642433 65.6141 DUDX -18221.6 16015.3 85531.4 PRESSURE: 741 -4569.89 -134.023 -113.067 -134.023 -4656.95 58.1411 -113.067 58.1411 -4311.96 GPRESSURE: 741 -4550.28 -150.429 -118.29 -120.875 -4647.57 73.9432 -134.649 61.8768 -4262.25 ENERGY: 741 2441.4956 3605.5191 5723.6415 11.6116 -87279.6132 1331.1660 0.0000 0.0000 0.0000 -74166.1794 0.0000 -74166.1794 -74166.1794 0.0000 -4512.9328 -4486.6994 329585.6008 -4512.9328 -4486.6994 LINE MINIMIZER BRACKET: DX 0.000343354 0.000305575 DU -3.09548 2.45304 DUDX -18221.6 -137.753 16015.3 PRESSURE: 742 -4570.27 -133.827 -112.963 -133.827 -4657.27 58.3098 -112.963 58.3098 -4312.01 GPRESSURE: 742 -4550.8 -150.273 -118.374 -120.785 -4648.31 74.2027 -134.679 62.0857 -4261.95 ENERGY: 742 2441.8511 3605.8255 5723.6055 11.6160 -87280.5358 1331.4874 0.0000 0.0000 0.0000 -74166.1504 0.0000 -74166.1504 -74166.1504 0.0000 -4513.1849 -4487.0175 329585.6008 -4513.1849 -4487.0175 LINE MINIMIZER BRACKET: DX 0.000343354 3.05575e-05 DU -3.09548 0.029012 DUDX -18221.6 -137.753 1474.83 PRESSURE: 743 -4569.92 -133.998 -113.055 -133.998 -4656.98 58.152 -113.055 58.152 -4311.99 GPRESSURE: 743 -4550.33 -150.408 -118.297 -120.862 -4647.64 73.9633 -134.65 61.8926 -4262.25 ENERGY: 743 2441.5297 3605.5492 5723.6379 11.6120 -87279.7137 1331.1979 0.0000 0.0000 0.0000 -74166.1870 0.0000 -74166.1870 -74166.1870 0.0000 -4512.9661 -4486.7410 329585.6008 -4512.9661 -4486.7410 LINE MINIMIZER BRACKET: DX 3.05575e-06 2.75018e-05 DU -0.00759072 0.0366027 DUDX -137.753 23.6077 1474.83 LINE MINIMIZER REDUCING GRADIENT FROM 51528.1 TO 51.5281 PRESSURE: 744 -4549.01 -132.287 -120.211 -132.287 -4626.42 48.5505 -120.211 48.5505 -4284.57 GPRESSURE: 744 -4538.2 -145.361 -122.59 -121.865 -4631.48 69.191 -137.279 56.0437 -4252.74 ENERGY: 744 2437.1113 3606.0822 5722.6110 11.8240 -87301.2394 1334.1216 0.0000 0.0000 0.0000 -74189.4892 0.0000 -74189.4892 -74189.4892 0.0000 -4486.6673 -4474.1393 329585.6008 -4486.6673 -4474.1393 PRESSURE: 745 -4544.12 -129.792 -127.212 -129.792 -4611.23 39.0195 -127.212 39.0195 -4272.09 GPRESSURE: 745 -4526.56 -140.297 -127.038 -122.851 -4615.05 64.6864 -140.038 50.4894 -4243.31 ENERGY: 745 2446.0802 3611.2208 5721.8217 12.2828 -87323.2556 1339.3882 0.0000 0.0000 0.0000 -74192.4619 0.0000 -74192.4619 -74192.4619 0.0000 -4475.8133 -4461.6371 329585.6008 -4475.8133 -4461.6371 PRESSURE: 746 -4582.25 -123.197 -140.946 -123.197 -4626.82 20.4615 -140.946 20.4615 -4292.18 GPRESSURE: 746 -4504.51 -130.839 -136.565 -125.422 -4581.27 56.6386 -146.116 40.4504 -4224.69 ENERGY: 746 2504.3463 3635.3734 5720.9485 13.9318 -87369.0059 1357.3036 0.0000 0.0000 0.0000 -74137.1023 0.0000 -74137.1023 -74137.1023 0.0000 -4500.4165 -4436.8241 329585.6008 -4500.4165 -4436.8241 LINE MINIMIZER BRACKET: DX 0.000646517 0.00129303 DU -2.97273 55.3596 DUDX -20270.6 11116.8 74744.1 PRESSURE: 747 -4544.01 -130.804 -124.741 -130.804 -4614.79 42.3797 -124.741 42.3797 -4274.84 GPRESSURE: 747 -4530.61 -142.133 -125.432 -122.547 -4620.84 66.2511 -139.035 52.419 -4246.69 ENERGY: 747 2441.3772 3608.8760 5722.0738 12.0925 -87315.4022 1337.2526 0.0000 0.0000 0.0000 -74193.7301 0.0000 -74193.7301 -74193.7301 0.0000 -4477.8797 -4466.0433 329585.6008 -4477.8797 -4466.0433 LINE MINIMIZER BRACKET: DX 0.000417842 0.000228676 DU -4.2409 1.26818 DUDX -20270.6 -6.81645 11116.8 LINE MINIMIZER REDUCING GRADIENT FROM 47841.9 TO 47.8419 PRESSURE: 748 -4563.46 -131.076 -128.743 -131.076 -4625.7 37.3253 -128.743 37.3253 -4280.06 GPRESSURE: 748 -4544.91 -144.524 -126.569 -129.609 -4628.44 62.4369 -138.904 44.0809 -4257.31 ENERGY: 748 2440.7013 3610.9010 5721.1745 12.4145 -87340.6755 1339.3516 0.0000 0.0000 0.0000 -74216.1327 0.0000 -74216.1327 -74216.1327 0.0000 -4489.7425 -4476.8853 329585.6008 -4489.7425 -4476.8853 PRESSURE: 749 -4597.3 -131.187 -133.388 -131.187 -4650.92 32.2751 -133.388 32.2751 -4299.64 GPRESSURE: 749 -4559.57 -147.249 -128.236 -137.006 -4635.94 58.8781 -139.344 36.0545 -4268.5 ENERGY: 749 2452.0256 3617.5326 5720.4740 12.8736 -87366.5057 1343.5882 0.0000 0.0000 0.0000 -74220.0116 0.0000 -74220.0116 -74220.0116 0.0000 -4515.9495 -4488.0043 329585.6008 -4515.9495 -4488.0043 PRESSURE: 750 -4707.52 -131.029 -143.107 -131.029 -4744.3 21.7355 -143.107 21.7355 -4381.37 GPRESSURE: 750 -4589.22 -153.764 -131.666 -152.856 -4650.78 52.0035 -140.394 20.4255 -4291.93 TIMING: 750 CPU: 111.115, 0.145977/step Wall: 111.115, 0.145977/step, 0.131785 hours remaining, 2578.757812 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: 750 2511.0788 3644.6523 5719.6616 14.2123 -87419.7753 1358.7949 0.0000 0.0000 0.0000 -74171.3753 0.0000 -74171.3753 -74171.3753 0.0000 -4611.0624 -4510.6444 329585.6008 -4611.0624 -4510.6444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 0.000662108 0.00132422 DU -3.87887 48.6363 DUDX -19922.5 8212.31 65512.7 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 0.005 seconds, 2581.000 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, 2581.355 MB of memory in use PRESSURE: 751 -4585.79 -131.129 -132.046 -131.129 -4642.07 33.7546 -132.046 33.7546 -4292.49 GPRESSURE: 751 -4555.12 -146.377 -127.773 -134.776 -4633.76 59.899 -139.24 38.3709 -4265.23 ENERGY: 751 2447.4767 3615.1208 5720.6580 12.7253 -87358.8796 1342.1267 0.0000 0.0000 0.0000 -74220.7720 0.0000 -74220.7720 -74220.7720 0.0000 -4506.7872 -4484.7017 329585.6008 -4506.7872 -4484.7017 LINE MINIMIZER BRACKET: DX 0.00046889 0.000193219 DU -4.63934 0.760464 DUDX -19922.5 -25.9156 8212.31 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 53700.6 TO 53.7006 PRESSURE: 752 -4229.34 -100.893 -136.208 -100.893 -4379.49 115.541 -136.208 115.541 -4010.16 GPRESSURE: 752 -4358 -100.315 -155.26 -90.8498 -4507.61 116.056 -183.808 97.6573 -4066.32 ENERGY: 752 2837.5526 3670.2194 5720.3897 13.4634 -87326.5452 1327.7451 0.0000 0.0000 0.0000 -73757.1749 0.0000 -73757.1749 -73757.1749 0.0000 -4206.3319 -4310.6434 329585.6008 -4206.3319 -4310.6434 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 463.597 DUDX -53700.6 -53700.6 280010 PRESSURE: 753 -4514.78 -124.676 -135.138 -124.676 -4591.5 47.1629 -135.138 47.1629 -4226.43 GPRESSURE: 753 -4513.9 -137.028 -134.198 -125.758 -4609.63 68.5079 -148.393 47.4487 -4218.81 ENERGY: 753 2436.1276 3607.8292 5720.1386 12.2539 -87353.7366 1338.8555 0.0000 0.0000 0.0000 -74238.5318 0.0000 -74238.5318 -74238.5318 0.0000 -4444.2361 -4447.4461 329585.6008 -4444.2361 -4447.4461 LINE MINIMIZER BRACKET: DX 0.000659016 0.00343698 DU -17.7597 481.357 DUDX -53700.6 24.9225 280010 LINE MINIMIZER REDUCING GRADIENT FROM 40467.9 TO 40.4679 PRESSURE: 754 -4523.66 -134.571 -133.154 -134.571 -4600.82 56.0982 -133.154 56.0982 -4228.34 GPRESSURE: 754 -4538.46 -144.486 -133.081 -132.31 -4630.25 72.9247 -147.314 53.1413 -4234.08 ENERGY: 754 2429.5414 3604.0373 5719.5168 12.1159 -87357.4710 1335.2064 0.0000 0.0000 0.0000 -74257.0531 0.0000 -74257.0531 -74257.0531 0.0000 -4450.9368 -4467.5981 329585.6008 -4450.9368 -4467.5981 PRESSURE: 755 -4534.71 -144.522 -131.032 -144.522 -4611.88 64.994 -131.032 64.994 -4232.19 GPRESSURE: 755 -4563.63 -152.079 -131.9 -138.981 -4651.11 77.3312 -146.154 58.8017 -4249.84 ENERGY: 755 2428.4967 3602.9322 5718.9961 12.1873 -87361.1810 1331.9201 0.0000 0.0000 0.0000 -74266.6486 0.0000 -74266.6486 -74266.6486 0.0000 -4459.5916 -4488.1934 329585.6008 -4459.5916 -4488.1934 PRESSURE: 756 -4563.32 -164.539 -126.327 -164.539 -4639.38 82.6889 -126.327 82.6889 -4246.03 GPRESSURE: 756 -4615.79 -167.617 -129.288 -152.621 -4693.66 86.1433 -143.531 70.0722 -4283.09 ENERGY: 756 2443.0341 3608.7958 5718.2580 12.9545 -87368.6484 1326.4281 0.0000 0.0000 0.0000 -74259.1780 0.0000 -74259.1780 -74259.1780 0.0000 -4482.9105 -4530.8503 329585.6008 -4482.9105 -4530.8503 LINE MINIMIZER BRACKET: DX 0.000567045 0.00113409 DU -9.59544 7.47056 DUDX -24798 -9127.04 22222 PRESSURE: 757 -4542.14 -150.291 -129.733 -150.291 -4619.13 70.1726 -129.733 70.1726 -4235.43 GPRESSURE: 757 -4578.55 -156.515 -131.179 -142.873 -4663.36 79.9185 -145.438 62.1072 -4259.33 ENERGY: 757 2430.4341 3603.5252 5718.7400 12.3245 -87363.3712 1330.1771 0.0000 0.0000 0.0000 -74268.1702 0.0000 -74268.1702 -74268.1702 0.0000 -4465.5706 -4500.4115 329585.6008 -4465.5706 -4500.4115 LINE MINIMIZER BRACKET: DX 0.000329346 0.000804745 DU -1.52162 8.99218 DUDX -9127.04 -24.3397 22222 LINE MINIMIZER REDUCING GRADIENT FROM 58090.4 TO 58.0904 PRESSURE: 758 -4546.68 -151.269 -134.305 -151.269 -4627.38 68.5695 -134.305 68.5695 -4242.77 GPRESSURE: 758 -4570.96 -153.664 -132.769 -140.702 -4655.7 75.7952 -147.457 59.9927 -4263.22 ENERGY: 758 2432.2934 3601.4799 5718.1614 12.4703 -87378.2690 1325.9692 0.0000 0.0000 0.0000 -74287.8948 0.0000 -74287.8948 -74287.8948 0.0000 -4472.2794 -4496.6273 329585.6008 -4472.2794 -4496.6273 PRESSURE: 759 -4553.43 -152.352 -138.784 -152.352 -4637.79 66.8243 -138.784 66.8243 -4252.54 GPRESSURE: 759 -4563.62 -150.95 -134.245 -138.636 -4648.25 71.5638 -149.364 57.7653 -4267.45 ENERGY: 759 2439.0190 3601.4690 5717.6646 12.6946 -87393.2546 1322.2804 0.0000 0.0000 0.0000 -74300.1269 0.0000 -74300.1269 -74300.1269 0.0000 -4481.2520 -4493.1036 329585.6008 -4481.2520 -4493.1036 PRESSURE: 760 -4573.28 -154.58 -147.551 -154.58 -4664.43 62.7319 -147.551 62.7319 -4279.08 GPRESSURE: 760 -4549.4 -145.68 -136.961 -134.571 -4633.32 62.6074 -152.922 52.7959 -4276.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2467.0544 3607.5601 5716.9148 13.3752 -87423.1427 1316.4429 0.0000 0.0000 0.0000 -74301.7952 0.0000 -74301.7952 -74301.7952 0.0000 -4505.5977 -4486.4497 329585.6008 -4505.5977 -4486.4497 PRESSURE: 761 -4638.89 -159.966 -163.972 -159.966 -4742.08 52.1826 -163.972 52.1826 -4361.09 GPRESSURE: 761 -4523.49 -136.45 -141.06 -127.325 -4604.47 42.7479 -158.66 40.8009 -4298.75 ENERGY: 761 2581.4117 3644.2529 5716.3735 15.6410 -87483.1890 1310.8284 0.0000 0.0000 0.0000 -74214.6815 0.0000 -74214.6815 -74214.6815 0.0000 -4580.6863 -4475.5690 329585.6008 -4580.6863 -4475.5690 LINE MINIMIZER BRACKET: DX 0.000810601 0.0016212 DU -1.66832 87.1137 DUDX -20757.2 16511 90941.8 PRESSURE: 762 -4563.41 -153.572 -143.684 -153.572 -4651.62 64.6663 -143.684 64.6663 -4266.1 GPRESSURE: 762 -4555.65 -147.99 -135.793 -136.364 -4639.95 66.6865 -151.381 55.1047 -4272.4 ENERGY: 762 2452.1906 3603.8450 5717.2082 13.0347 -87409.8622 1318.7861 0.0000 0.0000 0.0000 -74304.7976 0.0000 -74304.7976 -74304.7976 0.0000 -4493.7116 -4489.3332 329585.6008 -4493.7116 -4489.3332 LINE MINIMIZER BRACKET: DX 0.000450222 0.000360378 DU -4.67074 3.00242 DUDX -20757.2 -51.4004 16511 LINE MINIMIZER REDUCING GRADIENT FROM 70139 TO 70.139 PRESSURE: 763 -4650.4 -157.336 -136.984 -157.336 -4727.45 67.4763 -136.984 67.4763 -4306.83 GPRESSURE: 763 -4616.53 -146.182 -125.766 -140.758 -4685.69 68.3899 -144.278 59.4875 -4288.3 ENERGY: 763 2456.3321 3606.9186 5716.2809 12.9536 -87442.7098 1311.2093 0.0000 0.0000 0.0000 -74339.0153 0.0000 -74339.0153 -74339.0153 0.0000 -4561.5578 -4530.1741 329585.6008 -4561.5578 -4530.1741 PRESSURE: 764 -4748.54 -161.21 -130.354 -161.21 -4813.99 69.4585 -130.354 69.4585 -4360.82 GPRESSURE: 764 -4677.21 -144.404 -115.772 -145.184 -4730.95 69.5568 -137.171 63.3331 -4305.82 ENERGY: 764 2483.4262 3619.0743 5715.6471 13.0489 -87475.7824 1306.5358 0.0000 0.0000 0.0000 -74338.0501 0.0000 -74338.0501 -74338.0501 0.0000 -4641.1155 -4571.3269 329585.6008 -4641.1155 -4571.3269 LINE MINIMIZER BRACKET: DX 0.00074002 0.00074002 DU -34.2177 0.965263 DUDX -70139 -22491.7 25242.3 PRESSURE: 765 -4695.43 -159.138 -133.812 -159.138 -4767.05 68.4494 -133.812 68.4494 -4330.71 GPRESSURE: 765 -4645.28 -145.325 -121.009 -142.832 -4707.18 68.9419 -140.895 61.3048 -4296.39 ENERGY: 765 2466.2686 3611.5321 5715.9449 12.9766 -87458.3415 1308.6414 0.0000 0.0000 0.0000 -74342.9779 0.0000 -74342.9779 -74342.9779 0.0000 -4597.7293 -4549.6183 329585.6008 -4597.7293 -4549.6183 LINE MINIMIZER BRACKET: DX 0.000349728 0.000390292 DU -3.96256 4.92782 DUDX -22491.7 52.7934 25242.3 LINE MINIMIZER REDUCING GRADIENT FROM 59333.7 TO 59.3337 PRESSURE: 766 -4660.83 -158.654 -134.039 -158.654 -4731.47 66.1082 -134.039 66.1082 -4323.9 GPRESSURE: 766 -4628.68 -145.333 -122.31 -144.859 -4692.74 65.4613 -141.138 58.3531 -4298.47 ENERGY: 766 2455.6982 3608.1453 5715.3471 12.7024 -87459.2040 1305.6721 0.0000 0.0000 0.0000 -74361.6388 0.0000 -74361.6388 -74361.6388 0.0000 -4572.0687 -4539.9644 329585.6008 -4572.0687 -4539.9644 PRESSURE: 767 -4628.66 -158.248 -134.138 -158.248 -4698.26 63.9222 -134.138 63.9222 -4320.16 GPRESSURE: 767 -4612.14 -145.457 -123.502 -146.991 -4678.21 62.079 -141.279 55.5088 -4301.05 ENERGY: 767 2450.4963 3606.7085 5714.8504 12.5779 -87460.1175 1303.3285 0.0000 0.0000 0.0000 -74372.1560 0.0000 -74372.1560 -74372.1560 0.0000 -4549.0261 -4530.4695 329585.6008 -4549.0261 -4530.4695 PRESSURE: 768 -4571.55 -157.581 -134.2 -157.581 -4638.71 60.22 -134.2 60.22 -4321.61 GPRESSURE: 768 -4579.19 -145.958 -125.815 -151.492 -4648.64 55.8289 -141.511 50.3397 -4307.48 ENERGY: 768 2456.1574 3609.6878 5714.1733 12.7906 -87461.9423 1300.5052 0.0000 0.0000 0.0000 -74368.6279 0.0000 -74368.6279 -74368.6279 0.0000 -4510.6226 -4511.7709 329585.6008 -4510.6226 -4511.7709 LINE MINIMIZER BRACKET: DX 0.000383297 0.000766594 DU -10.5172 3.52802 DUDX -38014.7 -16714.2 25847.8 PRESSURE: 769 -4605.09 -157.9 -134.22 -157.9 -4673.75 62.3282 -134.22 62.3282 -4319.25 GPRESSURE: 769 -4599.18 -145.549 -124.455 -148.654 -4666.64 59.5167 -141.412 53.3615 -4303.31 ENERGY: 769 2450.1658 3606.9463 5714.5338 12.5870 -87460.7886 1301.9262 0.0000 0.0000 0.0000 -74374.6295 0.0000 -74374.6295 -74374.6295 0.0000 -4532.6964 -4523.0394 329585.6008 -4532.6964 -4523.0394 LINE MINIMIZER BRACKET: DX 0.000300543 0.000466051 DU -2.47358 6.0016 DUDX -16714.2 -22.4985 25847.8 LINE MINIMIZER REDUCING GRADIENT FROM 52919.5 TO 52.9195 PRESSURE: 770 -4612.1 -160.997 -129.308 -160.997 -4669.44 57.6384 -129.308 57.6384 -4309.39 GPRESSURE: 770 -4615.41 -151.221 -121.399 -154.951 -4676.75 55.8791 -135.299 49.9334 -4308.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2441.9773 3603.5413 5714.1367 12.6236 -87463.7200 1300.7267 0.0000 0.0000 0.0000 -74390.7143 0.0000 -74390.7143 -74390.7143 0.0000 -4530.3138 -4533.7037 329585.6008 -4530.3138 -4533.7037 PRESSURE: 771 -4620.97 -164.123 -124.297 -164.123 -4667.09 52.8694 -124.297 52.8694 -4302.13 GPRESSURE: 771 -4631.57 -156.919 -118.27 -161.286 -4686.85 52.1514 -129.119 46.4044 -4315.19 ENERGY: 771 2438.5953 3601.8558 5713.8069 12.7494 -87466.6297 1299.9989 0.0000 0.0000 0.0000 -74399.6235 0.0000 -74399.6235 -74399.6235 0.0000 -4530.0661 -4544.5355 329585.6008 -4530.0661 -4544.5355 PRESSURE: 772 -4644.39 -170.385 -114.098 -170.385 -4668.48 43.0512 -114.098 43.0512 -4295.95 GPRESSURE: 772 -4663.79 -168.329 -111.934 -173.932 -4707.2 44.3862 -116.662 39.0012 -4330.06 ENERGY: 772 2446.2211 3603.6444 5713.3518 13.2696 -87472.6351 1299.9518 0.0000 0.0000 0.0000 -74396.1962 0.0000 -74396.1962 -74396.1962 0.0000 -4536.2738 -4567.0167 329585.6008 -4536.2738 -4567.0167 LINE MINIMIZER BRACKET: DX 0.00037069 0.00074138 DU -8.90915 3.42721 DUDX -33690.6 -14483.1 23873.5 PRESSURE: 773 -4628.92 -166.47 -120.45 -166.47 -4666.71 49.1878 -120.45 49.1878 -4298.48 GPRESSURE: 773 -4643.77 -161.215 -115.873 -166.057 -4694.58 49.2537 -124.403 43.6475 -4320.44 ENERGY: 773 2439.2296 3601.7241 5713.6022 12.9043 -87468.8785 1299.7604 0.0000 0.0000 0.0000 -74401.6578 0.0000 -74401.6578 -74401.6578 0.0000 -4531.3689 -4552.9312 329585.6008 -4531.3689 -4552.9312 LINE MINIMIZER BRACKET: DX 0.000281 0.00046038 DU -2.03439 5.4616 DUDX -14483.1 63.689 23873.5 PRESSURE: 774 -4628.1 -166.243 -120.84 -166.243 -4666.71 49.5571 -120.84 49.5571 -4298.78 GPRESSURE: 774 -4642.58 -160.791 -116.117 -165.588 -4693.82 49.5466 -124.88 43.9242 -4319.91 ENERGY: 774 2439.0422 3601.6928 5713.6209 12.8865 -87468.6669 1299.7721 0.0000 0.0000 0.0000 -74401.6524 0.0000 -74401.6524 -74401.6524 0.0000 -4531.1983 -4552.1018 329585.6008 -4531.1983 -4552.1018 LINE MINIMIZER BRACKET: DX 2.81e-05 0.00046038 DU -0.00545401 5.4616 DUDX -1390.41 63.689 23873.5 PRESSURE: 775 -4628.82 -166.442 -120.501 -166.442 -4666.7 49.235 -120.501 49.235 -4298.51 GPRESSURE: 775 -4643.62 -161.163 -115.906 -165.999 -4694.49 49.2912 -124.466 43.6832 -4320.37 ENERGY: 775 2439.2050 3601.7197 5713.6045 12.9021 -87468.8494 1299.7617 0.0000 0.0000 0.0000 -74401.6565 0.0000 -74401.6565 -74401.6565 0.0000 -4531.3437 -4552.8253 329585.6008 -4531.3437 -4552.8253 LINE MINIMIZER BRACKET: DX 3.47127e-06 0.00046038 DU -0.00138524 5.4616 DUDX -115.96 63.689 23873.5 PRESSURE: 776 -4628.91 -166.467 -120.454 -166.467 -4666.71 49.1923 -120.454 49.1923 -4298.48 GPRESSURE: 776 -4643.75 -161.209 -115.876 -166.051 -4694.57 49.2573 -124.409 43.6509 -4320.43 ENERGY: 776 2439.2271 3601.7236 5713.6024 12.9041 -87468.8758 1299.7606 0.0000 0.0000 0.0000 -74401.6579 0.0000 -74401.6579 -74401.6579 0.0000 -4531.3665 -4552.9207 329585.6008 -4531.3665 -4552.9207 LINE MINIMIZER BRACKET: DX 3.12414e-06 3.47127e-07 DU -0.00144242 5.71832e-05 DUDX -115.96 45.7265 63.689 LINE MINIMIZER REDUCING GRADIENT FROM 48339.6 TO 48.3396 PRESSURE: 777 -4634.8 -162.961 -123.584 -162.961 -4675.23 45.8336 -123.584 45.8336 -4309.58 GPRESSURE: 777 -4636.08 -161.654 -119.321 -166.081 -4690 49.9998 -124.126 43.6747 -4320.52 ENERGY: 777 2439.1426 3600.0425 5713.2025 12.9014 -87481.2204 1299.6758 0.0000 0.0000 0.0000 -74416.2556 0.0000 -74416.2556 -74416.2556 0.0000 -4539.8697 -4548.8666 329585.6008 -4539.8697 -4548.8666 PRESSURE: 778 -4642.2 -159.451 -126.699 -159.451 -4685.43 42.4371 -126.699 42.4371 -4322.69 GPRESSURE: 778 -4628.28 -162.091 -122.765 -166.106 -4685.36 50.6898 -123.844 43.6372 -4320.87 ENERGY: 778 2442.5655 3599.9345 5712.8488 12.9261 -87493.5244 1299.9586 0.0000 0.0000 0.0000 -74425.2910 0.0000 -74425.2910 -74425.2910 0.0000 -4550.1055 -4544.8373 329585.6008 -4550.1055 -4544.8373 PRESSURE: 779 -4661.98 -152.432 -132.859 -152.432 -4711.08 35.6902 -132.859 35.6902 -4355.25 GPRESSURE: 779 -4612.72 -162.962 -129.634 -166.142 -4676.14 52.062 -123.263 43.528 -4322.67 ENERGY: 779 2459.9527 3604.4351 5712.2801 13.0581 -87518.2878 1301.6239 0.0000 0.0000 0.0000 -74426.9380 0.0000 -74426.9380 -74426.9380 0.0000 -4576.1037 -4537.1748 329585.6008 -4576.1037 -4537.1748 PRESSURE: 780 -4720.59 -138.482 -144.453 -138.482 -4783.56 21.9555 -144.453 21.9555 -4445.73 GPRESSURE: 780 -4580.88 -164.792 -142.838 -166.33 -4657.99 54.4278 -121.616 42.7736 -4330.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2537.0560 3632.2763 5711.6924 13.6566 -87568.2049 1309.3412 0.0000 0.0000 0.0000 -74364.1824 0.0000 -74364.1824 -74364.1824 0.0000 -4649.9631 -4523.1828 329585.6008 -4649.9631 -4523.1828 LINE MINIMIZER BRACKET: DX 0.000716185 0.00143237 DU -1.64702 62.7556 DUDX -17667 13045.5 74640.5 PRESSURE: 781 -4652.77 -155.413 -130.292 -155.413 -4699.28 38.5033 -130.292 38.5033 -4340.4 GPRESSURE: 781 -4619.34 -162.591 -126.758 -166.124 -4680 51.4315 -123.554 43.5336 -4321.75 ENERGY: 781 2450.8427 3601.7539 5712.4993 12.9885 -87507.7354 1300.7371 0.0000 0.0000 0.0000 -74428.9140 0.0000 -74428.9140 -74428.9140 0.0000 -4564.1508 -4540.3649 329585.6008 -4564.1508 -4540.3649 LINE MINIMIZER BRACKET: DX 0.000411758 0.000304427 DU -3.62302 1.976 DUDX -17667 -15.063 13045.5 LINE MINIMIZER REDUCING GRADIENT FROM 38946.5 TO 38.9465 PRESSURE: 782 -4678.26 -153.82 -125.997 -153.82 -4721.72 30.1091 -125.997 30.1091 -4376.56 GPRESSURE: 782 -4638.52 -161.957 -125.171 -163.674 -4691.6 45.3437 -119.571 39.9298 -4333.84 ENERGY: 782 2452.2663 3602.4131 5712.1500 12.7846 -87531.0125 1301.6471 0.0000 0.0000 0.0000 -74449.7514 0.0000 -74449.7514 -74449.7514 0.0000 -4592.1809 -4554.6571 329585.6008 -4592.1809 -4554.6571 PRESSURE: 783 -4709.09 -152.404 -121.546 -152.404 -4749.57 21.4417 -121.546 21.4417 -4418.52 GPRESSURE: 783 -4658.1 -161.503 -123.417 -161.427 -4703.36 39.0457 -115.434 36.1158 -4346.66 ENERGY: 783 2463.5303 3607.4560 5712.0062 12.8866 -87554.4369 1303.6038 0.0000 0.0000 0.0000 -74454.9540 0.0000 -74454.9540 -74454.9540 0.0000 -4625.7289 -4569.3698 329585.6008 -4625.7289 -4569.3698 PRESSURE: 784 -4786.21 -150.045 -112.178 -150.045 -4821.29 3.98118 -112.178 3.98118 -4519.47 GPRESSURE: 784 -4697.9 -161.132 -119.431 -157.517 -4726.98 26.5084 -106.749 28.5653 -4374.09 ENERGY: 784 2515.6549 3630.7126 5712.3116 14.0153 -87601.3826 1310.6491 0.0000 0.0000 0.0000 -74418.0390 0.0000 -74418.0390 -74418.0390 0.0000 -4708.9910 -4599.6570 329585.6008 -4708.9910 -4599.6570 LINE MINIMIZER BRACKET: DX 0.000737167 0.00147433 DU -5.20255 36.9149 DUDX -17648.1 3669.75 46392.4 PRESSURE: 785 -4703.5 -152.628 -122.334 -152.628 -4744.43 22.9528 -122.334 22.9528 -4410.95 GPRESSURE: 785 -4654.78 -161.561 -123.741 -161.792 -4701.34 40.1495 -116.165 36.7935 -4344.43 ENERGY: 785 2460.9052 3606.2824 5712.0165 12.8474 -87550.4426 1303.1950 0.0000 0.0000 0.0000 -74455.1960 0.0000 -74455.1960 -74455.1960 0.0000 -4619.6259 -4566.8498 329585.6008 -4619.6259 -4566.8498 LINE MINIMIZER BRACKET: DX 0.000611076 0.000126091 DU -5.44462 0.242066 DUDX -17648.1 21.7808 3669.75 LINE MINIMIZER REDUCING GRADIENT FROM 40345.4 TO 40.3454 PRESSURE: 786 -4643.51 -151.434 -121.901 -151.434 -4699.57 29.9619 -121.901 29.9619 -4356.05 GPRESSURE: 786 -4637.41 -162.209 -130.245 -159.307 -4691.6 42.4605 -120.003 39.9064 -4332.83 ENERGY: 786 2451.1033 3601.1490 5711.5800 12.8312 -87553.4637 1303.3349 0.0000 0.0000 0.0000 -74473.4653 0.0000 -74473.4653 -74473.4653 0.0000 -4566.3761 -4553.9461 329585.6008 -4566.3761 -4553.9461 PRESSURE: 787 -4589.34 -150.343 -121.397 -150.343 -4660.31 37.116 -121.397 37.116 -4306.66 GPRESSURE: 787 -4621.11 -162.988 -136.666 -156.934 -4682.62 44.9452 -123.766 43.1905 -4321.98 ENERGY: 787 2452.9014 3600.3503 5711.2984 12.9839 -87556.6451 1304.4656 0.0000 0.0000 0.0000 -74474.6455 0.0000 -74474.6455 -74474.6455 0.0000 -4518.7708 -4541.8992 329585.6008 -4518.7708 -4541.8992 PRESSURE: 788 -4498.08 -148.46 -120.169 -148.46 -4597.95 51.5149 -120.169 51.5149 -4224.19 GPRESSURE: 788 -4591.43 -164.895 -149.281 -152.542 -4666.2 50.1036 -131.019 49.9536 -4302.32 ENERGY: 788 2491.1539 3611.8130 5711.1959 13.7788 -87563.1374 1309.6985 0.0000 0.0000 0.0000 -74425.4974 0.0000 -74425.4974 -74425.4974 0.0000 -4440.0703 -4519.9806 329585.6008 -4440.0703 -4519.9806 LINE MINIMIZER BRACKET: DX 0.000667754 0.00133551 DU -1.18021 49.1482 DUDX -14596.8 11104.9 62403.9 PRESSURE: 789 -4612 -150.786 -121.599 -150.786 -4676.55 34.0543 -121.599 34.0543 -4327.27 GPRESSURE: 789 -4628.01 -162.62 -133.882 -157.93 -4686.39 43.8984 -122.13 41.7964 -4326.55 ENERGY: 789 2450.7056 3600.1623 5711.4009 12.8976 -87555.2477 1303.8564 0.0000 0.0000 0.0000 -74476.2248 0.0000 -74476.2248 -74476.2248 0.0000 -4538.6067 -4546.9816 329585.6008 -4538.6067 -4546.9816 LINE MINIMIZER BRACKET: DX 0.00037972 0.000288034 DU -2.75955 1.57934 DUDX -14596.8 23.8919 11104.9 LINE MINIMIZER REDUCING GRADIENT FROM 41467.1 TO 41.4671 PRESSURE: 790 -4596.97 -142.09 -112.017 -142.09 -4674.27 40.6652 -112.017 40.6652 -4311.78 GPRESSURE: 790 -4642.01 -152.349 -127.253 -146.855 -4709.44 46.766 -114.454 44.8133 -4347.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2441.1565 3596.8248 5710.9074 12.8495 -87560.0103 1304.4373 0.0000 0.0000 0.0000 -74493.8347 0.0000 -74493.8347 -74493.8347 0.0000 -4527.6720 -4566.2537 329585.6008 -4527.6720 -4566.2537 PRESSURE: 791 -4587.96 -133.617 -102.049 -133.617 -4677.31 47.5 -102.049 47.5 -4301.82 GPRESSURE: 791 -4657.01 -142.37 -120.38 -136.085 -4732.9 49.9082 -106.571 48.0991 -4368.53 ENERGY: 791 2443.5542 3597.4600 5710.5576 12.9206 -87564.8108 1305.9931 0.0000 0.0000 0.0000 -74494.3253 0.0000 -74494.3253 -74494.3253 0.0000 -4522.3636 -4586.1446 329585.6008 -4522.3636 -4586.1446 PRESSURE: 792 -4588.05 -117.444 -80.8966 -117.444 -4699.38 61.7762 -80.8966 61.7762 -4299.1 GPRESSURE: 792 -4690.05 -123.423 -105.874 -115.551 -4780.98 56.9192 -90.1313 55.3882 -4413.01 ENERGY: 792 2484.0848 3610.6451 5710.2885 13.4138 -87574.7187 1312.0383 0.0000 0.0000 0.0000 -74444.2481 0.0000 -74444.2481 -74444.2481 0.0000 -4528.8449 -4628.0160 329585.6008 -4528.8449 -4628.0160 LINE MINIMIZER BRACKET: DX 0.000629292 0.00125858 DU -0.490555 50.0772 DUDX -14346.5 12732.2 66770.1 PRESSURE: 793 -4591.45 -137.549 -106.795 -137.549 -4675.24 44.2702 -106.795 44.2702 -4305.79 GPRESSURE: 793 -4649.81 -146.999 -123.648 -141.089 -4721.82 48.4157 -110.315 46.536 -4358.44 ENERGY: 793 2440.9380 3596.6658 5710.7043 12.8724 -87562.5390 1305.1385 0.0000 0.0000 0.0000 -74496.2200 0.0000 -74496.2200 -74496.2200 0.0000 -4524.1575 -4576.6901 329585.6008 -4524.1575 -4576.6901 LINE MINIMIZER BRACKET: DX 0.000332799 0.000296493 DU -2.38524 1.89468 DUDX -14346.5 -20.809 12732.2 LINE MINIMIZER REDUCING GRADIENT FROM 36929 TO 36.929 PRESSURE: 794 -4613.59 -143.595 -103.397 -143.595 -4680.81 37.5782 -103.397 37.5782 -4320 GPRESSURE: 794 -4645.09 -148.739 -117.765 -145.144 -4704.19 41.9956 -108.123 40.3208 -4351.85 ENERGY: 794 2443.3399 3594.7384 5710.2719 12.6865 -87579.7185 1305.1546 0.0000 0.0000 0.0000 -74513.5272 0.0000 -74513.5272 -74513.5272 0.0000 -4538.1314 -4567.0437 329585.6008 -4538.1314 -4567.0437 PRESSURE: 795 -4640.56 -149.476 -99.9954 -149.476 -4691.09 30.8804 -99.9954 30.8804 -4338.9 GPRESSURE: 795 -4640.74 -150.437 -111.907 -149.149 -4686.71 35.5879 -105.952 34.0787 -4345.49 ENERGY: 795 2453.4665 3596.2780 5709.9794 12.7025 -87597.0255 1306.0701 0.0000 0.0000 0.0000 -74518.5290 0.0000 -74518.5290 -74518.5290 0.0000 -4556.8494 -4557.6500 329585.6008 -4556.8494 -4557.6500 PRESSURE: 796 -4709.29 -161.457 -93.6146 -161.457 -4726.26 17.544 -93.6146 17.544 -4390.56 GPRESSURE: 796 -4633.39 -154.425 -100.668 -157.697 -4652.77 22.8227 -102.072 21.5727 -4333.22 ENERGY: 796 2497.0143 3609.7155 5709.8119 13.3485 -87632.1699 1310.5993 0.0000 0.0000 0.0000 -74491.6803 0.0000 -74491.6803 -74491.6803 0.0000 -4608.7032 -4539.7942 329585.6008 -4608.7032 -4539.7942 LINE MINIMIZER BRACKET: DX 0.000635871 0.00127174 DU -5.00188 26.8487 DUDX -17606.7 1743.64 40562.3 PRESSURE: 797 -4637.65 -148.88 -100.318 -148.88 -4689.82 31.547 -100.318 31.547 -4336.76 GPRESSURE: 797 -4641.17 -150.255 -112.475 -148.739 -4688.42 36.2251 -106.152 34.7013 -4346.09 ENERGY: 797 2452.1054 3595.9683 5710.0024 12.6917 -87595.2705 1305.9381 0.0000 0.0000 0.0000 -74518.5645 0.0000 -74518.5645 -74518.5645 0.0000 -4554.7422 -4558.5574 329585.6008 -4554.7422 -4558.5574 LINE MINIMIZER BRACKET: DX 0.000572284 6.35871e-05 DU -5.03736 0.03548 DUDX -17606.7 -192.753 1743.64 PRESSURE: 798 -4638.02 -148.959 -100.272 -148.959 -4689.97 31.4614 -100.272 31.4614 -4337.04 GPRESSURE: 798 -4641.11 -150.28 -112.397 -148.793 -4688.19 36.1431 -106.121 34.6211 -4346.01 ENERGY: 798 2452.2758 3596.0061 5709.9994 12.6930 -87595.4930 1305.9545 0.0000 0.0000 0.0000 -74518.5642 0.0000 -74518.5642 -74518.5642 0.0000 -4555.0069 -4558.4377 329585.6008 -4555.0069 -4558.4377 LINE MINIMIZER BRACKET: DX 0.000572284 8.16313e-06 DU -5.03736 0.000358886 DUDX -17606.7 -192.753 55.7954 PRESSURE: 799 -4637.79 -148.911 -100.298 -148.911 -4689.88 31.5125 -100.298 31.5125 -4336.88 GPRESSURE: 799 -4641.14 -150.264 -112.442 -148.76 -4688.33 36.1919 -106.137 34.6691 -4346.06 ENERGY: 799 2452.1746 3595.9836 5710.0012 12.6922 -87595.3617 1305.9448 0.0000 0.0000 0.0000 -74518.5653 0.0000 -74518.5653 -74518.5653 0.0000 -4554.8507 -4558.5094 329585.6008 -4554.8507 -4558.5094 LINE MINIMIZER BRACKET: DX 3.32352e-06 4.83961e-06 DU -0.000751741 0.00111063 DUDX -192.753 -91.5613 55.7954 PRESSURE: 800 -4637.83 -148.918 -100.294 -148.918 -4689.89 31.5044 -100.294 31.5044 -4336.9 GPRESSURE: 800 -4641.14 -150.266 -112.436 -148.765 -4688.31 36.1841 -106.136 34.6613 -4346.05 TIMING: 800 CPU: 118.321, 0.144134/step Wall: 118.321, 0.144134/step, 0.12812 hours remaining, 2579.105469 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: 800 2452.1890 3595.9868 5710.0009 12.6923 -87595.3813 1305.9462 0.0000 0.0000 0.0000 -74518.5660 0.0000 -74518.5660 -74518.5660 0.0000 -4554.8739 -4558.5002 329585.6008 -4554.8739 -4558.5002 LINE MINIMIZER BRACKET: DX 6.90117e-07 4.1495e-06 DU -0.000773944 0.00188457 DUDX -91.5613 -70.544 55.7954 PRESSURE: 801 -4637.84 -148.921 -100.292 -148.921 -4689.9 31.5 -100.292 31.5 -4336.91 GPRESSURE: 801 -4641.13 -150.268 -112.432 -148.767 -4688.3 36.1799 -106.134 34.6572 -4346.05 ENERGY: 801 2452.1977 3595.9887 5710.0008 12.6924 -87595.3925 1305.9470 0.0000 0.0000 0.0000 -74518.5659 0.0000 -74518.5659 -74518.5659 0.0000 -4554.8872 -4558.4940 329585.6008 -4554.8872 -4558.4940 LINE MINIMIZER BRACKET: DX 6.90117e-07 4.1495e-07 DU -0.000773944 0.000172727 DUDX -91.5613 -70.544 -57.9058 PRESSURE: 802 -4637.83 -148.918 -100.294 -148.918 -4689.89 31.5044 -100.294 31.5044 -4336.9 GPRESSURE: 802 -4641.14 -150.266 -112.436 -148.765 -4688.31 36.1841 -106.136 34.6613 -4346.05 ENERGY: 802 2452.1890 3595.9868 5710.0009 12.6923 -87595.3813 1305.9462 0.0000 0.0000 0.0000 -74518.5660 0.0000 -74518.5660 -74518.5660 0.0000 -4554.8739 -4558.5002 329585.6008 -4554.8739 -4558.5002 LINE MINIMIZER REDUCING GRADIENT FROM 32536.2 TO 32.5362 PRESSURE: 803 -4663.09 -144.387 -98.5908 -144.387 -4733.81 38.1783 -98.5908 38.1783 -4363.8 GPRESSURE: 803 -4642.76 -147.758 -107.216 -146.351 -4708.54 38.2193 -102.318 34.131 -4350.36 ENERGY: 803 2455.4044 3595.1405 5709.2689 12.5166 -87613.2914 1307.2020 0.0000 0.0000 0.0000 -74533.7591 0.0000 -74533.7591 -74533.7591 0.0000 -4586.8985 -4567.2195 329585.6008 -4586.8985 -4567.2195 PRESSURE: 804 -4692.47 -139.827 -96.8024 -139.827 -4781.91 44.6282 -96.8024 44.6282 -4395.2 GPRESSURE: 804 -4644.78 -145.28 -101.865 -143.993 -4729.08 40.1568 -98.3666 33.511 -4355.31 ENERGY: 804 2466.0065 3597.2432 5708.6550 12.4790 -87631.3637 1309.1459 0.0000 0.0000 0.0000 -74537.8342 0.0000 -74537.8342 -74537.8342 0.0000 -4623.1925 -4576.3903 329585.6008 -4623.1925 -4576.3903 PRESSURE: 805 -4763.82 -130.72 -93.1259 -130.72 -4890.25 57.7424 -93.1259 57.7424 -4471.53 GPRESSURE: 805 -4650.23 -140.495 -90.949 -139.526 -4770.73 44.6257 -90.2167 32.899 -4367.14 ENERGY: 805 2509.4494 3610.2665 5707.7818 12.8182 -87667.9466 1315.1054 0.0000 0.0000 0.0000 -74512.5253 0.0000 -74512.5253 -74512.5253 0.0000 -4708.5356 -4596.0324 329585.6008 -4708.5356 -4596.0324 LINE MINIMIZER BRACKET: DX 0.000637379 0.00127476 DU -4.07513 25.3089 DUDX -15089.5 2377.45 37390.4 PRESSURE: 806 -4688.23 -140.457 -97.0255 -140.457 -4775.14 43.7441 -97.0255 43.7441 -4390.67 GPRESSURE: 806 -4644.46 -145.624 -102.573 -144.322 -4726.27 39.8773 -98.889 33.5782 -4354.6 ENERGY: 806 2464.1363 3596.7857 5708.7312 12.4760 -87628.8962 1308.8421 0.0000 0.0000 0.0000 -74537.9249 0.0000 -74537.9249 -74537.9249 0.0000 -4618.0134 -4575.1111 329585.6008 -4618.0134 -4575.1111 LINE MINIMIZER BRACKET: DX 0.000550996 8.63832e-05 DU -4.16584 0.0907178 DUDX -15089.5 8.58502 2377.45 LINE MINIMIZER REDUCING GRADIENT FROM 32630.8 TO 32.6308 PRESSURE: 807 -4678.94 -143.125 -101.194 -143.125 -4762.68 53.0802 -101.194 53.0802 -4402.94 GPRESSURE: 807 -4649.25 -151.566 -102.76 -147.98 -4726.69 42.9888 -100.677 36.8368 -4375.19 ENERGY: 807 2457.3927 3593.5361 5707.8210 12.3527 -87632.3319 1309.5461 0.0000 0.0000 0.0000 -74551.6833 0.0000 -74551.6833 -74551.6833 0.0000 -4614.8544 -4583.7122 329585.6008 -4614.8544 -4583.7122 PRESSURE: 808 -4673.5 -145.79 -105.281 -145.79 -4753.97 62.2887 -105.281 62.2887 -4420.07 GPRESSURE: 808 -4654.36 -157.572 -102.928 -151.719 -4727.3 46.0801 -102.427 40.0751 -4396.93 ENERGY: 808 2458.6622 3593.2645 5707.0447 12.3434 -87635.9601 1310.9476 0.0000 0.0000 0.0000 -74553.6977 0.0000 -74553.6977 -74553.6977 0.0000 -4615.8470 -4592.8661 329585.6008 -4615.8470 -4592.8661 PRESSURE: 809 -4674.29 -151.23 -113.491 -151.23 -4747.32 80.4441 -113.491 80.4441 -4469.25 GPRESSURE: 809 -4665.65 -169.894 -103.492 -159.527 -4728.65 52.3173 -106.108 46.5625 -4444.23 ENERGY: 809 2485.1441 3601.7207 5705.8818 12.6600 -87643.7846 1315.8322 0.0000 0.0000 0.0000 -74522.5457 0.0000 -74522.5457 -74522.5457 0.0000 -4630.2846 -4612.8414 329585.6008 -4630.2846 -4612.8414 LINE MINIMIZER BRACKET: DX 0.000600836 0.00120167 DU -2.01435 31.152 DUDX -13077.4 6447.58 45440.9 PRESSURE: 810 -4674.84 -144.921 -103.925 -144.921 -4756.45 59.2454 -103.925 59.2454 -4413.85 GPRESSURE: 810 -4652.62 -155.599 -102.856 -150.486 -4727.11 45.0397 -101.835 38.9885 -4389.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2457.3618 3593.0241 5707.2854 12.3340 -87634.7331 1310.4098 0.0000 0.0000 0.0000 -74554.3179 0.0000 -74554.3179 -74554.3179 0.0000 -4615.0478 -4589.7798 329585.6008 -4615.0478 -4589.7798 LINE MINIMIZER BRACKET: DX 0.000403189 0.000197647 DU -2.6346 0.620253 DUDX -13077.4 27.5044 6447.58 LINE MINIMIZER REDUCING GRADIENT FROM 32952 TO 32.952 PRESSURE: 811 -4669.9 -145.399 -98.3222 -145.399 -4745.08 59.8787 -98.3222 59.8787 -4380.79 GPRESSURE: 811 -4667.35 -154.475 -94.7328 -148.661 -4738.11 45.5302 -97.193 42.5875 -4377.84 ENERGY: 811 2448.4406 3590.1857 5706.4675 12.4769 -87637.3001 1310.9774 0.0000 0.0000 0.0000 -74568.7519 0.0000 -74568.7519 -74568.7519 0.0000 -4598.5909 -4594.4323 329585.6008 -4598.5909 -4594.4323 PRESSURE: 812 -4668.71 -146.059 -92.5021 -146.059 -4737.5 60.463 -92.5021 60.463 -4351.95 GPRESSURE: 812 -4682.47 -153.538 -86.5188 -147.017 -4749.36 45.9326 -92.4624 46.0774 -4366.7 ENERGY: 812 2445.0838 3589.8688 5705.7807 12.7703 -87640.2301 1312.2362 0.0000 0.0000 0.0000 -74574.4902 0.0000 -74574.4902 -74574.4902 0.0000 -4586.0581 -4599.5100 329585.6008 -4586.0581 -4599.5100 PRESSURE: 813 -4676.25 -147.712 -80.1189 -147.712 -4733.35 61.6971 -80.1189 61.6971 -4306.52 GPRESSURE: 813 -4712.55 -152.001 -69.7181 -144.063 -4772.25 46.6764 -82.6565 52.8922 -4345.9 ENERGY: 813 2455.0644 3596.7746 5704.7825 13.8104 -87646.5563 1316.8242 0.0000 0.0000 0.0000 -74559.3002 0.0000 -74559.3002 -74559.3002 0.0000 -4572.0416 -4610.2355 329585.6008 -4572.0416 -4610.2355 LINE MINIMIZER BRACKET: DX 0.000574058 0.00114812 DU -5.73832 15.1901 DUDX -17518.3 -2107.23 28677.5 PRESSURE: 814 -4668.84 -146.227 -91.3096 -146.227 -4736.39 60.5748 -91.3096 60.5748 -4346.68 GPRESSURE: 814 -4685.45 -153.389 -84.8635 -146.723 -4751.59 46.0039 -91.5042 46.76 -4364.54 ENERGY: 814 2445.0801 3590.1074 5705.6587 12.8471 -87640.8158 1312.5708 0.0000 0.0000 0.0000 -74574.5517 0.0000 -74574.5517 -74574.5517 0.0000 -4583.9711 -4600.5267 329585.6008 -4583.9711 -4600.5267 LINE MINIMIZER BRACKET: DX 0.000114812 0.0010333 DU -0.061482 15.2515 DUDX -2107.23 972.948 28677.5 PRESSURE: 815 -4668.78 -146.154 -91.6937 -146.154 -4736.74 60.5494 -91.6937 60.5494 -4348.39 GPRESSURE: 815 -4684.48 -153.417 -85.3957 -146.798 -4750.87 45.9912 -91.812 46.551 -4365.27 ENERGY: 815 2445.0570 3590.0195 5705.6975 12.8217 -87640.6342 1312.4599 0.0000 0.0000 0.0000 -74574.5786 0.0000 -74574.5786 -74574.5786 0.0000 -4584.6374 -4600.2076 329585.6008 -4584.6374 -4600.2076 LINE MINIMIZER BRACKET: DX 7.7785e-05 3.70266e-05 DU -0.0884178 0.0269358 DUDX -2107.23 -20.3173 972.948 LINE MINIMIZER REDUCING GRADIENT FROM 29901.3 TO 29.9013 PRESSURE: 816 -4682.11 -148.74 -94.9926 -148.74 -4751.97 59.547 -94.9926 59.547 -4376.81 GPRESSURE: 816 -4681.74 -152.122 -88.0608 -146.405 -4755.26 49.3403 -95.2997 49.1185 -4378.25 ENERGY: 816 2447.6907 3590.4933 5705.0435 13.2576 -87658.2040 1313.6647 0.0000 0.0000 0.0000 -74588.0543 0.0000 -74588.0543 -74588.0543 0.0000 -4603.6319 -4605.0843 329585.6008 -4603.6319 -4605.0843 PRESSURE: 817 -4698.59 -151.175 -98.2466 -151.175 -4770.29 58.5949 -98.2466 58.5949 -4408.65 GPRESSURE: 817 -4679.18 -150.734 -90.7314 -145.914 -4759.65 52.7757 -98.7667 51.7775 -4391.57 ENERGY: 817 2455.3424 3593.0550 5704.4838 13.8208 -87675.9622 1315.4659 0.0000 0.0000 0.0000 -74593.7944 0.0000 -74593.7944 -74593.7944 0.0000 -4625.8429 -4610.1361 329585.6008 -4625.8429 -4610.1361 PRESSURE: 818 -4741.09 -155.945 -104.809 -155.945 -4816.55 56.3706 -104.809 56.3706 -4482.31 GPRESSURE: 818 -4674.67 -148.023 -96.2731 -144.975 -4768.81 59.4375 -105.81 56.8428 -4418.99 ENERGY: 818 2485.7159 3604.4594 5703.6470 15.3322 -87712.1105 1320.8702 0.0000 0.0000 0.0000 -74582.0857 0.0000 -74582.0857 -74582.0857 0.0000 -4679.9851 -4620.8232 329585.6008 -4679.9851 -4620.8232 LINE MINIMIZER BRACKET: DX 0.000578922 0.00115784 DU -5.74015 11.7087 DUDX -16560.7 -3201.45 23591.8 PRESSURE: 819 -4703.01 -151.713 -99.0354 -151.713 -4775.16 58.3398 -99.0354 58.3398 -4416.77 GPRESSURE: 819 -4678.58 -150.365 -91.3869 -145.758 -4760.72 53.581 -99.6088 52.3927 -4394.78 ENERGY: 819 2457.9310 3593.9828 5704.3632 13.9752 -87680.2469 1315.9884 0.0000 0.0000 0.0000 -74594.0062 0.0000 -74594.0062 -74594.0062 0.0000 -4631.6472 -4611.3598 329585.6008 -4631.6472 -4611.3598 LINE MINIMIZER BRACKET: DX 0.000139207 0.00101864 DU -0.211802 11.9205 DUDX -3201.45 14.2392 23591.8 LINE MINIMIZER REDUCING GRADIENT FROM 29952.2 TO 29.9522 PRESSURE: 820 -4707.48 -156.177 -98.1239 -156.177 -4773.02 57.9528 -98.1239 57.9528 -4416.43 GPRESSURE: 820 -4677.03 -156.711 -91.5067 -153.922 -4755.11 53.0066 -98.8297 50.8101 -4391.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2459.5751 3593.9385 5703.7801 14.1282 -87695.4273 1317.2894 0.0000 0.0000 0.0000 -74606.7160 0.0000 -74606.7160 -74606.7160 0.0000 -4632.3104 -4607.9464 329585.6008 -4632.3104 -4607.9464 PRESSURE: 821 -4715.06 -160.39 -97.4594 -160.39 -4773.82 57.6146 -97.4594 57.6146 -4419.22 GPRESSURE: 821 -4675.84 -162.935 -91.8933 -161.954 -4749.6 52.4785 -98.3063 49.2691 -4388.92 ENERGY: 821 2466.5190 3595.7666 5703.2784 14.3868 -87710.8093 1319.1901 0.0000 0.0000 0.0000 -74611.6685 0.0000 -74611.6685 -74611.6685 0.0000 -4636.0364 -4604.7904 329585.6008 -4636.0364 -4604.7904 PRESSURE: 822 -4739.79 -168.098 -96.893 -168.098 -4783.62 57.1621 -96.893 57.1621 -4434.04 GPRESSURE: 822 -4674.77 -175.033 -93.4647 -177.642 -4738.28 51.5996 -98.0586 46.3858 -4384.12 ENERGY: 822 2496.3377 3605.0373 5702.5307 15.2289 -87742.0054 1324.7847 0.0000 0.0000 0.0000 -74598.0862 0.0000 -74598.0862 -74598.0862 0.0000 -4652.4839 -4599.0583 329585.6008 -4652.4839 -4599.0583 LINE MINIMIZER BRACKET: DX 0.000552561 0.00110512 DU -4.95242 13.5822 DUDX -15915.5 -1862.31 26315.5 PRESSURE: 823 -4716.86 -161.186 -97.3303 -161.186 -4774.31 57.5187 -97.3303 57.5187 -4420.16 GPRESSURE: 823 -4675.56 -164.147 -91.975 -163.527 -4748.49 52.3433 -98.2072 48.9327 -4388.41 ENERGY: 823 2468.5444 3596.3568 5703.1881 14.4514 -87713.8752 1319.6420 0.0000 0.0000 0.0000 -74611.6925 0.0000 -74611.6925 -74611.6925 0.0000 -4637.1088 -4604.1500 329585.6008 -4637.1088 -4604.1500 LINE MINIMIZER BRACKET: DX 0.000110512 0.00099461 DU -0.0240725 13.6063 DUDX -1862.31 950.853 26315.5 PRESSURE: 824 -4716.09 -160.86 -97.3944 -160.86 -4774.12 57.5468 -97.3944 57.5468 -4419.79 GPRESSURE: 824 -4675.65 -163.65 -91.9537 -162.884 -4748.96 52.3878 -98.2606 49.0594 -4388.64 ENERGY: 824 2467.6948 3596.1076 5703.2244 14.4246 -87712.6326 1319.4552 0.0000 0.0000 0.0000 -74611.7258 0.0000 -74611.7258 -74611.7258 0.0000 -4636.6643 -4604.4153 329585.6008 -4636.6643 -4604.4153 LINE MINIMIZER BRACKET: DX 6.55552e-05 4.49571e-05 DU -0.0573637 0.0332912 DUDX -1862.31 -193.561 950.853 PRESSURE: 825 -4716.17 -160.898 -97.3929 -160.898 -4774.15 57.5415 -97.3929 57.5415 -4419.82 GPRESSURE: 825 -4675.64 -163.705 -91.9611 -162.954 -4748.92 52.3803 -98.2602 49.0438 -4388.61 ENERGY: 825 2467.7812 3596.1329 5703.2206 14.4274 -87712.7648 1319.4744 0.0000 0.0000 0.0000 -74611.7282 0.0000 -74611.7282 -74611.7282 0.0000 -4636.7134 -4604.3915 329585.6008 -4636.7134 -4604.3915 LINE MINIMIZER BRACKET: DX 4.65807e-06 4.0299e-05 DU -0.00240262 0.0356938 DUDX -193.561 -75.0207 950.853 PRESSURE: 826 -4716.24 -160.931 -97.3856 -160.931 -4774.16 57.5446 -97.3856 57.5446 -4419.85 GPRESSURE: 826 -4675.63 -163.755 -91.9619 -163.016 -4748.88 52.3817 -98.2538 49.0377 -4388.59 ENERGY: 826 2467.8563 3596.1548 5703.2174 14.4298 -87712.8752 1319.4910 0.0000 0.0000 0.0000 -74611.7260 0.0000 -74611.7260 -74611.7260 0.0000 -4636.7516 -4604.3664 329585.6008 -4636.7516 -4604.3664 LINE MINIMIZER BRACKET: DX 4.65807e-06 4.0299e-06 DU -0.00240262 0.00225238 DUDX -193.561 -75.0207 27.5826 LINE MINIMIZER REDUCING GRADIENT FROM 31994.7 TO 31.9947 PRESSURE: 827 -4695.19 -155.773 -93.1596 -155.773 -4752.15 56.5827 -93.1596 56.5827 -4389.87 GPRESSURE: 827 -4675.57 -158.672 -89.1104 -157.889 -4748.84 51.7834 -93.7929 49.3254 -4382.23 ENERGY: 827 2460.5274 3594.1363 5702.7793 14.1991 -87716.1145 1320.1688 0.0000 0.0000 0.0000 -74624.3035 0.0000 -74624.3035 -74624.3035 0.0000 -4612.4035 -4602.2135 329585.6008 -4612.4035 -4602.2135 PRESSURE: 828 -4677.41 -150.59 -88.9763 -150.59 -4733.1 55.6281 -88.9763 55.6281 -4363.06 GPRESSURE: 828 -4676.01 -153.696 -86.3324 -152.863 -4748.88 51.1906 -89.4053 49.6128 -4376.13 ENERGY: 828 2458.6519 3593.9641 5702.4477 14.0814 -87719.5191 1321.4220 0.0000 0.0000 0.0000 -74628.9520 0.0000 -74628.9520 -74628.9520 0.0000 -4591.1899 -4600.3398 329585.6008 -4591.1899 -4600.3398 PRESSURE: 829 -4651.85 -140.372 -80.5189 -140.372 -4704.37 53.6552 -80.5189 53.6552 -4318.61 GPRESSURE: 829 -4678.52 -144.292 -80.7999 -143.326 -4749.69 49.9386 -80.6744 50.1502 -4364.36 ENERGY: 829 2471.2564 3599.1625 5702.1192 14.1758 -87726.9323 1325.6745 0.0000 0.0000 0.0000 -74614.5440 0.0000 -74614.5440 -74614.5440 0.0000 -4558.2778 -4597.5240 329585.6008 -4558.2778 -4597.5240 LINE MINIMIZER BRACKET: DX 0.000517321 0.00103464 DU -4.64853 14.408 DUDX -16718.8 -1431.4 29182.9 PRESSURE: 830 -4674.22 -149.54 -88.1367 -149.54 -4729.68 55.4475 -88.1367 55.4475 -4357.99 GPRESSURE: 830 -4676.12 -152.703 -85.7791 -151.86 -4748.93 51.0833 -88.5341 49.6821 -4374.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2458.9310 3594.1513 5702.3946 14.0712 -87720.1944 1321.7421 0.0000 0.0000 0.0000 -74628.9042 0.0000 -74628.9042 -74628.9042 0.0000 -4587.2931 -4599.9671 329585.6008 -4587.2931 -4599.9671 LINE MINIMIZER BRACKET: DX 0.000517321 0.000103464 DU -4.64853 0.0478064 DUDX -16718.8 -1431.4 1627.73 PRESSURE: 831 -4676.18 -150.203 -88.6684 -150.203 -4731.79 55.5519 -88.6684 55.5519 -4361.1 GPRESSURE: 831 -4676.03 -153.33 -86.1323 -152.494 -4748.9 51.1424 -89.0839 49.6325 -4375.62 ENERGY: 831 2458.7318 3594.0262 5702.4271 14.0770 -87719.7622 1321.5402 0.0000 0.0000 0.0000 -74628.9599 0.0000 -74628.9599 -74628.9599 0.0000 -4589.6889 -4600.1844 329585.6008 -4589.6889 -4600.1844 LINE MINIMIZER BRACKET: DX 3.9108e-05 6.43562e-05 DU -0.00788433 0.0556907 DUDX -1431.4 -275.092 1627.73 PRESSURE: 832 -4675.93 -150.128 -88.6069 -150.128 -4731.53 55.5437 -88.6069 55.5437 -4360.72 GPRESSURE: 832 -4676.04 -153.259 -86.0923 -152.422 -4748.9 51.1393 -89.02 49.6427 -4375.52 ENERGY: 832 2458.7513 3594.0397 5702.4231 14.0762 -87719.8109 1321.5641 0.0000 0.0000 0.0000 -74628.9564 0.0000 -74628.9564 -74628.9564 0.0000 -4589.3935 -4600.1541 329585.6008 -4589.3935 -4600.1541 LINE MINIMIZER BRACKET: DX 3.9108e-05 7.76184e-06 DU -0.00788433 0.00348451 DUDX -1431.4 -275.092 -45.6315 PRESSURE: 833 -4676.18 -150.203 -88.6684 -150.203 -4731.79 55.5519 -88.6684 55.5519 -4361.1 GPRESSURE: 833 -4676.03 -153.33 -86.1323 -152.494 -4748.9 51.1424 -89.0839 49.6325 -4375.62 ENERGY: 833 2458.7318 3594.0262 5702.4271 14.0770 -87719.7622 1321.5402 0.0000 0.0000 0.0000 -74628.9599 0.0000 -74628.9599 -74628.9599 0.0000 -4589.6889 -4600.1844 329585.6008 -4589.6889 -4600.1844 LINE MINIMIZER REDUCING GRADIENT FROM 32061 TO 32.061 PRESSURE: 834 -4657.55 -153.958 -89.2213 -153.958 -4710.78 57.3963 -89.2213 57.3963 -4335.85 GPRESSURE: 834 -4673.93 -152.313 -87.4705 -151.071 -4742.33 56.5158 -89.4203 55.1853 -4363.99 ENERGY: 834 2450.9797 3592.0736 5702.0794 13.6310 -87723.2443 1323.1751 0.0000 0.0000 0.0000 -74641.3055 0.0000 -74641.3055 -74641.3055 0.0000 -4568.0592 -4593.4163 329585.6008 -4568.0592 -4593.4163 PRESSURE: 835 -4641.95 -157.836 -89.8216 -157.836 -4692.83 59.2932 -89.8216 59.2932 -4313.85 GPRESSURE: 835 -4672.22 -151.496 -88.8141 -149.823 -4735.94 62.0032 -89.7405 60.8668 -4352.81 ENERGY: 835 2448.5396 3591.9308 5701.8067 13.2812 -87726.9311 1325.3559 0.0000 0.0000 0.0000 -74646.0170 0.0000 -74646.0170 -74646.0170 0.0000 -4549.5429 -4586.9884 329585.6008 -4549.5429 -4586.9884 PRESSURE: 836 -4619.62 -166.032 -91.2321 -166.032 -4666.6 62.9603 -91.2321 62.9603 -4279.28 GPRESSURE: 836 -4669.79 -150.529 -91.5638 -147.948 -4724.15 73.064 -90.3877 72.3209 -4331.45 ENERGY: 836 2459.6189 3597.0820 5701.4826 12.8746 -87734.9252 1331.3829 0.0000 0.0000 0.0000 -74632.4841 0.0000 -74632.4841 -74632.4841 0.0000 -4521.8358 -4575.1311 329585.6008 -4521.8358 -4575.1311 LINE MINIMIZER BRACKET: DX 0.000505136 0.00101027 DU -4.71152 13.5329 DUDX -16910.6 -1735.12 28719.3 PRESSURE: 837 -4639.2 -158.617 -89.9165 -158.617 -4689.62 59.6285 -89.9165 59.6285 -4309.86 GPRESSURE: 837 -4671.94 -151.347 -89.0493 -149.588 -4734.69 63.0677 -89.7668 61.9709 -4350.65 ENERGY: 837 2448.6894 3592.1196 5701.7611 13.2228 -87727.7071 1325.8581 0.0000 0.0000 0.0000 -74646.0561 0.0000 -74646.0561 -74646.0561 0.0000 -4546.2293 -4585.7596 329585.6008 -4546.2293 -4585.7596 LINE MINIMIZER BRACKET: DX 0.000101027 0.000909245 DU -0.0390297 13.5719 DUDX -1735.12 1303.8 28719.3 PRESSURE: 838 -4640.24 -158.312 -89.8836 -158.312 -4690.85 59.4898 -89.8836 59.4898 -4311.38 GPRESSURE: 838 -4672.04 -151.4 -88.9625 -149.673 -4735.17 62.6483 -89.7609 61.5361 -4351.48 ENERGY: 838 2448.6064 3592.0382 5701.7783 13.2449 -87727.4046 1325.6618 0.0000 0.0000 0.0000 -74646.0751 0.0000 -74646.0751 -74646.0751 0.0000 -4547.4901 -4586.2294 329585.6008 -4547.4901 -4586.2294 LINE MINIMIZER BRACKET: DX 6.206e-05 3.89672e-05 DU -0.0580328 0.0190031 DUDX -1735.12 131.702 1303.8 PRESSURE: 839 -4640.42 -158.265 -89.8806 -158.265 -4691.03 59.4675 -89.8806 59.4675 -4311.64 GPRESSURE: 839 -4672.07 -151.411 -88.9509 -149.689 -4735.23 62.5803 -89.7618 61.4666 -4351.62 ENERGY: 839 2448.5961 3592.0262 5701.7811 13.2484 -87727.3591 1325.6308 0.0000 0.0000 0.0000 -74646.0764 0.0000 -74646.0764 -74646.0764 0.0000 -4547.6956 -4586.3074 329585.6008 -4547.6956 -4586.3074 LINE MINIMIZER BRACKET: DX 5.5854e-05 6.206e-06 DU -0.0594198 0.00138704 DUDX -1735.12 -54.9516 131.702 PRESSURE: 840 -4640.4 -158.269 -89.8824 -158.269 -4691.01 59.4693 -89.8824 59.4693 -4311.61 GPRESSURE: 840 -4672.07 -151.409 -88.9536 -149.686 -4735.23 62.5865 -89.7632 61.473 -4351.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2448.5971 3592.0274 5701.7808 13.2481 -87727.3638 1325.6339 0.0000 0.0000 0.0000 -74646.0765 0.0000 -74646.0765 -74646.0765 0.0000 -4547.6751 -4586.2997 329585.6008 -4547.6751 -4586.2997 LINE MINIMIZER BRACKET: DX 6.206e-07 5.5854e-06 DU -4.08928e-05 0.00142793 DUDX -54.9516 -36.2733 131.702 PRESSURE: 841 -4640.39 -158.272 -89.8826 -158.272 -4691 59.4736 -89.8826 59.4736 -4311.59 GPRESSURE: 841 -4672.06 -151.407 -88.9543 -149.684 -4735.22 62.595 -89.7632 61.4813 -4351.59 ENERGY: 841 2448.5980 3592.0285 5701.7806 13.2478 -87727.3689 1325.6367 0.0000 0.0000 0.0000 -74646.0774 0.0000 -74646.0774 -74646.0774 0.0000 -4547.6578 -4586.2937 329585.6008 -4547.6578 -4586.2937 LINE MINIMIZER BRACKET: DX 5.5854e-07 5.02686e-06 DU -0.000872921 0.00230085 DUDX -36.2733 -19.4684 131.702 LINE MINIMIZER REDUCING GRADIENT FROM 30326.4 TO 30.3264 PRESSURE: 842 -4661.67 -158.102 -94.0385 -158.102 -4718.95 60.5011 -94.0385 60.5011 -4334.94 GPRESSURE: 842 -4679.16 -150.14 -93.5068 -148.753 -4742.61 64.5238 -93.0271 63.0463 -4361.46 ENERGY: 842 2450.0249 3592.5527 5701.3524 12.7206 -87742.0602 1327.8317 0.0000 0.0000 0.0000 -74657.5779 0.0000 -74657.5779 -74657.5779 0.0000 -4571.8539 -4594.4101 329585.6008 -4571.8539 -4594.4101 PRESSURE: 843 -4686 -158.026 -98.3805 -158.026 -4749.94 61.5534 -98.3805 61.5534 -4361.08 GPRESSURE: 843 -4686.91 -148.984 -98.1921 -147.927 -4750.39 66.5666 -96.4199 64.7292 -4371.57 ENERGY: 843 2456.8802 3594.6303 5700.9851 12.3110 -87756.9646 1330.5055 0.0000 0.0000 0.0000 -74661.6526 0.0000 -74661.6526 -74661.6526 0.0000 -4599.0087 -4602.9576 329585.6008 -4599.0087 -4602.9576 PRESSURE: 844 -4743.96 -157.998 -107.307 -157.998 -4820.36 63.8057 -107.307 63.8057 -4421.69 GPRESSURE: 844 -4704.45 -146.849 -107.656 -146.435 -4766.49 71.0592 -103.282 68.5115 -4392.5 ENERGY: 844 2486.9110 3603.4423 5700.4334 11.8497 -87787.2661 1337.3132 0.0000 0.0000 0.0000 -74647.3166 0.0000 -74647.3166 -74647.3166 0.0000 -4662.0063 -4621.1456 329585.6008 -4662.0063 -4621.1456 LINE MINIMIZER BRACKET: DX 0.000501338 0.00100268 DU -4.07464 14.3359 DUDX -15463 -574.589 29304.7 PRESSURE: 845 -4691.23 -158.03 -99.2525 -158.03 -4756.44 61.7812 -99.2525 61.7812 -4366.67 GPRESSURE: 845 -4688.52 -148.773 -99.1284 -147.781 -4751.94 67.0024 -97.0964 65.096 -4373.65 ENERGY: 845 2458.9034 3595.2322 5700.9189 12.2432 -87759.9585 1331.0982 0.0000 0.0000 0.0000 -74661.5626 0.0000 -74661.5626 -74661.5626 0.0000 -4604.7797 -4604.7033 329585.6008 -4604.7797 -4604.7033 LINE MINIMIZER BRACKET: DX 0.000501338 0.000100268 DU -4.07464 0.0899994 DUDX -15463 -574.589 2407.2 PRESSURE: 846 -4687.04 -158.026 -98.5584 -158.026 -4751.23 61.6121 -98.5584 61.6121 -4362.17 GPRESSURE: 846 -4687.25 -148.942 -98.383 -147.898 -4750.73 66.6652 -96.5604 64.8145 -4371.98 ENERGY: 846 2457.2580 3594.7429 5700.9720 12.2974 -87757.5663 1330.6196 0.0000 0.0000 0.0000 -74661.6765 0.0000 -74661.6765 -74661.6765 0.0000 -4600.1468 -4603.3188 329585.6008 -4600.1468 -4603.3188 LINE MINIMIZER BRACKET: DX 1.95671e-05 8.07005e-05 DU -0.0238872 0.113887 DUDX -574.589 7.25999 2407.2 LINE MINIMIZER REDUCING GRADIENT FROM 29776.1 TO 29.7761 PRESSURE: 847 -4713.36 -152.961 -96.5792 -152.961 -4781.3 65.6027 -96.5792 65.6027 -4379.95 GPRESSURE: 847 -4695.31 -148.026 -97.5005 -146.588 -4757.96 67.6583 -93.6223 66.1421 -4371.16 ENERGY: 847 2460.7440 3594.5051 5700.4258 12.0963 -87774.3979 1333.1243 0.0000 0.0000 0.0000 -74673.5025 0.0000 -74673.5025 -74673.5025 0.0000 -4624.8703 -4608.1448 329585.6008 -4624.8703 -4608.1448 PRESSURE: 848 -4742.39 -147.829 -94.5948 -147.829 -4813.88 69.4932 -94.5948 69.4932 -4400.26 GPRESSURE: 848 -4703.71 -147.136 -96.5829 -145.32 -4765.28 68.6255 -90.6575 67.4365 -4370.4 ENERGY: 848 2467.8894 3595.7404 5699.9552 12.0234 -87791.3587 1336.0481 0.0000 0.0000 0.0000 -74679.7022 0.0000 -74679.7022 -74679.7022 0.0000 -4652.1774 -4613.1328 329585.6008 -4652.1774 -4613.1328 PRESSURE: 849 -4808.48 -137.135 -91.0014 -137.135 -4886.65 77.0867 -91.0014 77.0867 -4448.99 GPRESSURE: 849 -4721.35 -145.251 -95.0426 -142.672 -4780.25 70.5824 -85.0393 70.0583 -4369.57 ENERGY: 849 2493.1895 3602.6289 5699.2382 12.2455 -87825.8282 1343.1842 0.0000 0.0000 0.0000 -74675.3419 0.0000 -74675.3419 -74675.3419 0.0000 -4714.7039 -4623.7262 329585.6008 -4714.7039 -4623.7262 LINE MINIMIZER BRACKET: DX 0.000489705 0.000979411 DU -6.19974 4.36036 DUDX -18376.1 -6960.68 15945.4 PRESSURE: 850 -4761.36 -144.637 -93.4696 -144.637 -4835 71.8102 -93.4696 71.8102 -4414.07 GPRESSURE: 850 -4708.92 -146.583 -96.0954 -144.531 -4769.81 69.1912 -88.9287 68.2059 -4370.15 TIMING: 850 CPU: 125.5, 0.143569/step Wall: 125.5, 0.143569/step, 0.125623 hours remaining, 2579.363281 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 2474.0470 3597.2168 5699.7051 12.0401 -87801.8063 1338.0404 0.0000 0.0000 0.0000 -74680.7569 0.0000 -74680.7569 -74680.7569 0.0000 -4670.1444 -4616.2926 329585.6008 -4670.1444 -4616.2926 LINE MINIMIZER BRACKET: DX 0.000298675 0.000680736 DU -1.05466 5.41501 DUDX -6960.68 13.081 15945.4 LINE MINIMIZER REDUCING GRADIENT FROM 30997.7 TO 30.9977 PRESSURE: 851 -4747.89 -144.661 -95.046 -144.661 -4828.78 70.0838 -95.046 70.0838 -4417.13 GPRESSURE: 851 -4708.87 -148.146 -100.614 -144.724 -4776.68 67.4669 -92.3462 67.3226 -4380.25 ENERGY: 851 2467.2537 3594.7447 5699.0716 12.1102 -87805.4112 1339.6274 0.0000 0.0000 0.0000 -74692.6035 0.0000 -74692.6035 -74692.6035 0.0000 -4664.6025 -4621.9322 329585.6008 -4664.6025 -4621.9322 PRESSURE: 852 -4737.01 -144.847 -96.4245 -144.847 -4825.19 68.3082 -96.4245 68.3082 -4422.81 GPRESSURE: 852 -4709.01 -149.921 -104.974 -145.133 -4783.71 65.7583 -95.6052 66.4451 -4390.49 ENERGY: 852 2463.9836 3593.6764 5698.4898 12.2223 -87809.1912 1341.6324 0.0000 0.0000 0.0000 -74699.1867 0.0000 -74699.1867 -74699.1867 0.0000 -4661.6685 -4627.7357 329585.6008 -4661.6685 -4627.7357 PRESSURE: 853 -4722.35 -145.024 -98.8276 -145.024 -4825.62 64.395 -98.8276 64.395 -4442.44 GPRESSURE: 853 -4709.16 -153.466 -113.455 -145.936 -4797.99 62.1224 -101.861 64.48 -4411.86 ENERGY: 853 2468.0134 3595.7552 5697.4794 12.5729 -87817.1722 1346.9310 0.0000 0.0000 0.0000 -74696.4204 0.0000 -74696.4204 -74696.4204 0.0000 -4663.4684 -4639.6724 329585.6008 -4663.4684 -4639.6724 LINE MINIMIZER BRACKET: DX 0.000466827 0.000933654 DU -6.58322 2.76633 DUDX -19720.9 -8429.37 14226.1 PRESSURE: 854 -4730.43 -144.895 -97.3393 -144.895 -4824.09 66.9167 -97.3393 66.9167 -4428.76 GPRESSURE: 854 -4709.03 -151.188 -108.122 -145.385 -4788.89 64.4466 -97.9324 65.753 -4398.24 ENERGY: 854 2463.8316 3593.7901 5698.0924 12.3323 -87812.0365 1343.3899 0.0000 0.0000 0.0000 -74700.6003 0.0000 -74700.6003 -74700.6003 0.0000 -4661.0958 -4632.0515 329585.6008 -4661.0958 -4632.0515 LINE MINIMIZER BRACKET: DX 0.000345414 0.000588239 DU -1.41361 4.17995 DUDX -8429.37 -60.5845 14226.1 PRESSURE: 855 -4729.44 -144.897 -97.4856 -144.897 -4824.06 66.6645 -97.4856 66.6645 -4429.95 GPRESSURE: 855 -4709.03 -151.401 -108.647 -145.424 -4789.79 64.2115 -98.3208 65.6236 -4399.59 ENERGY: 855 2463.9979 3593.8861 5698.0274 12.3534 -87812.5376 1343.7127 0.0000 0.0000 0.0000 -74700.5601 0.0000 -74700.5601 -74700.5601 0.0000 -4661.1481 -4632.8034 329585.6008 -4661.1481 -4632.8034 LINE MINIMIZER BRACKET: DX 0.000345414 5.88239e-05 DU -1.41361 0.0402479 DUDX -8429.37 -60.5845 1365.62 PRESSURE: 856 -4730.32 -144.895 -97.3599 -144.895 -4824.09 66.8848 -97.3599 66.8848 -4428.87 GPRESSURE: 856 -4709.02 -151.208 -108.181 -145.388 -4788.98 64.4161 -97.9766 65.7339 -4398.36 ENERGY: 856 2463.8457 3593.7987 5698.0858 12.3344 -87812.0810 1343.4218 0.0000 0.0000 0.0000 -74700.5946 0.0000 -74700.5946 -74700.5946 0.0000 -4661.0927 -4632.1204 329585.6008 -4661.0927 -4632.1204 LINE MINIMIZER BRACKET: DX 0.000345414 5.88239e-06 DU -1.41361 0.00570505 DUDX -8429.37 -60.5845 81.9696 PRESSURE: 857 -4730.41 -144.896 -97.3386 -144.896 -4824.1 66.9138 -97.3386 66.9138 -4428.77 GPRESSURE: 857 -4709.02 -151.19 -108.125 -145.386 -4788.9 64.4439 -97.934 65.7512 -4398.25 ENERGY: 857 2463.8329 3593.7909 5698.0917 12.3326 -87812.0395 1343.3931 0.0000 0.0000 0.0000 -74700.5983 0.0000 -74700.5983 -74700.5983 0.0000 -4661.0937 -4632.0568 329585.6008 -4661.0937 -4632.0568 LINE MINIMIZER BRACKET: DX 0.000345414 5.88239e-07 DU -1.41361 0.00202442 DUDX -8429.37 -60.5845 -46.3617 PRESSURE: 858 -4730.43 -144.895 -97.3393 -144.895 -4824.09 66.9167 -97.3393 66.9167 -4428.76 GPRESSURE: 858 -4709.03 -151.188 -108.122 -145.385 -4788.89 64.4466 -97.9324 65.753 -4398.24 ENERGY: 858 2463.8316 3593.7901 5698.0924 12.3323 -87812.0365 1343.3899 0.0000 0.0000 0.0000 -74700.6003 0.0000 -74700.6003 -74700.6003 0.0000 -4661.0958 -4632.0515 329585.6008 -4661.0958 -4632.0515 LINE MINIMIZER REDUCING GRADIENT FROM 32331.4 TO 32.3314 PRESSURE: 859 -4718.93 -151.147 -101.266 -151.147 -4804.44 65.6719 -101.266 65.6719 -4402.23 GPRESSURE: 859 -4715.89 -156.168 -112.628 -148.754 -4787.89 65.6143 -100.936 67.1216 -4388.94 ENERGY: 859 2457.9772 3590.5095 5697.2195 12.2869 -87814.8616 1344.6047 0.0000 0.0000 0.0000 -74712.2638 0.0000 -74712.2638 -74712.2638 0.0000 -4641.8673 -4630.9052 329585.6008 -4641.8673 -4630.9052 LDB: ============= START OF LOAD BALANCING ============== 151.23 LDB: ============== END OF LOAD BALANCING =============== 151.23 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 151.231 PRESSURE: 860 -4710.19 -157.325 -105.018 -157.325 -4787.3 64.536 -105.018 64.536 -4378.43 GPRESSURE: 860 -4723.12 -161.155 -116.958 -152.149 -4786.94 66.9422 -103.77 68.6461 -4379.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2456.0378 3588.5698 5696.4121 12.3262 -87817.8452 1346.2162 0.0000 0.0000 0.0000 -74718.2830 0.0000 -74718.2830 -74718.2830 0.0000 -4625.3079 -4630.0130 329585.6008 -4625.3079 -4630.0130 PRESSURE: 861 -4700.99 -169.261 -112.175 -169.261 -4760.74 62.296 -112.175 62.296 -4338.96 GPRESSURE: 861 -4738.63 -170.998 -125.271 -158.854 -4785.43 69.7393 -109.099 71.8635 -4363.01 ENERGY: 861 2463.8912 3588.7169 5694.9969 12.6480 -87824.3474 1350.6699 0.0000 0.0000 0.0000 -74713.4245 0.0000 -74713.4245 -74713.4245 0.0000 -4600.2303 -4629.0234 329585.6008 -4600.2303 -4629.0234 LINE MINIMIZER BRACKET: DX 0.000447499 0.000894998 DU -6.01925 4.85854 DUDX -19771.2 -7203.79 17978.1 PRESSURE: 862 -4706.49 -160.768 -107.103 -160.768 -4778.83 63.8742 -107.103 63.8742 -4366.14 GPRESSURE: 862 -4727.44 -163.963 -119.374 -154.058 -4786.61 67.7027 -105.334 69.5203 -4375.08 ENERGY: 862 2456.6832 3588.0644 5695.9814 12.3855 -87819.6992 1347.3166 0.0000 0.0000 0.0000 -74719.2681 0.0000 -74719.2681 -74719.2681 0.0000 -4617.1523 -4629.7105 329585.6008 -4617.1523 -4629.7105 LINE MINIMIZER BRACKET: DX 0.000255194 0.000639805 DU -0.985089 5.84362 DUDX -7203.79 -31.1391 17978.1 LINE MINIMIZER REDUCING GRADIENT FROM 38447.2 TO 38.4472 PRESSURE: 863 -4705.86 -156.792 -104.907 -156.792 -4780.48 62.4185 -104.907 62.4185 -4375.81 GPRESSURE: 863 -4722.04 -159.771 -115.557 -149.611 -4786.19 67.135 -102.07 69.0996 -4377.69 ENERGY: 863 2456.8380 3587.4699 5695.1906 12.4586 -87832.9646 1349.0989 0.0000 0.0000 0.0000 -74731.9085 0.0000 -74731.9085 -74731.9085 0.0000 -4620.7163 -4628.6388 329585.6008 -4620.7163 -4628.6388 PRESSURE: 864 -4708.21 -152.753 -102.886 -152.753 -4785.14 60.9387 -102.886 60.9387 -4388.85 GPRESSURE: 864 -4716.93 -155.573 -111.88 -145.154 -4785.94 66.5923 -98.9409 68.6999 -4380.88 ENERGY: 864 2460.7449 3588.2645 5694.4694 12.6470 -87846.5310 1351.3516 0.0000 0.0000 0.0000 -74739.0537 0.0000 -74739.0537 -74739.0537 0.0000 -4627.4010 -4627.9163 329585.6008 -4627.4010 -4627.9163 PRESSURE: 865 -4722.02 -144.573 -98.942 -144.573 -4803.12 57.9731 -98.942 57.9731 -4424.43 GPRESSURE: 865 -4707.64 -147.243 -104.494 -136.358 -4785.61 65.6888 -92.6583 68.0497 -4388.41 ENERGY: 865 2479.8839 3594.0164 5693.2368 13.3816 -87874.3795 1357.3321 0.0000 0.0000 0.0000 -74736.5286 0.0000 -74736.5286 -74736.5286 0.0000 -4649.8587 -4627.2228 329585.6008 -4649.8587 -4627.2228 LINE MINIMIZER BRACKET: DX 0.000402912 0.000805824 DU -7.14515 2.52501 DUDX -24631.3 -10737.6 17330.3 PRESSURE: 866 -4712.14 -149.683 -101.376 -149.683 -4790.7 59.8161 -101.376 59.8161 -4401.02 GPRESSURE: 866 -4713.2 -152.416 -109.057 -141.817 -4785.75 66.2418 -96.5449 68.4499 -4383.51 ENERGY: 866 2466.3559 3589.8327 5693.9590 12.8739 -87857.1612 1353.4283 0.0000 0.0000 0.0000 -74740.7114 0.0000 -74740.7114 -74740.7114 0.0000 -4634.6185 -4627.4888 329585.6008 -4634.6185 -4627.4888 LINE MINIMIZER BRACKET: DX 0.000311895 0.000493929 DU -1.65772 4.18273 DUDX -10737.6 78.0907 17330.3 PRESSURE: 867 -4711.64 -150.007 -101.537 -150.007 -4790.05 59.9176 -101.537 59.9176 -4399.68 GPRESSURE: 867 -4713.55 -152.748 -109.352 -142.167 -4785.75 66.2649 -96.7967 68.4614 -4383.2 ENERGY: 867 2465.6930 3589.6385 5694.0082 12.8480 -87856.0705 1353.2073 0.0000 0.0000 0.0000 -74740.6757 0.0000 -74740.6757 -74740.6757 0.0000 -4633.7902 -4627.5001 329585.6008 -4633.7902 -4627.5001 LINE MINIMIZER BRACKET: DX 3.11895e-05 0.000493929 DU -0.0356823 4.18273 DUDX -1006.25 78.0907 17330.3 PRESSURE: 868 -4712.08 -149.72 -101.397 -149.72 -4790.63 59.8306 -101.397 59.8306 -4400.89 GPRESSURE: 868 -4713.23 -152.455 -109.091 -141.857 -4785.75 66.249 -96.5745 68.4561 -4383.48 ENERGY: 868 2466.2886 3589.8129 5693.9639 12.8712 -87857.0503 1353.4061 0.0000 0.0000 0.0000 -74740.7075 0.0000 -74740.7075 -74740.7075 0.0000 -4634.5327 -4627.4879 329585.6008 -4634.5327 -4627.4879 LINE MINIMIZER BRACKET: DX 3.11895e-06 0.000493929 DU -0.00384651 4.18273 DUDX -30.3049 78.0907 17330.3 LINE MINIMIZER REDUCING GRADIENT FROM 35778.4 TO 35.7784 PRESSURE: 869 -4722.35 -152.49 -101.814 -152.49 -4799.36 60.994 -101.814 60.994 -4418.28 GPRESSURE: 869 -4710.36 -155.691 -107.509 -147.764 -4784.54 65.2807 -97.4155 68.5655 -4387.08 ENERGY: 869 2468.4075 3590.0974 5693.4455 12.9812 -87873.2632 1355.1892 0.0000 0.0000 0.0000 -74753.1424 0.0000 -74753.1424 -74753.1424 0.0000 -4646.6631 -4627.3273 329585.6008 -4646.6631 -4627.3273 PRESSURE: 870 -4735.27 -155.126 -102.108 -155.126 -4810.92 62.1407 -102.108 62.1407 -4438.3 GPRESSURE: 870 -4707.61 -158.882 -105.751 -153.624 -4783.51 64.3071 -98.0569 68.6706 -4390.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2473.7707 3591.5910 5692.9770 13.1282 -87889.6443 1357.4170 0.0000 0.0000 0.0000 -74760.7605 0.0000 -74760.7605 -74760.7605 0.0000 -4661.4996 -4627.2732 329585.6008 -4661.4996 -4627.2732 PRESSURE: 871 -4769.04 -159.937 -102.74 -159.937 -4842.28 64.3065 -102.74 64.3065 -4486.18 GPRESSURE: 871 -4702.34 -165.074 -102.088 -165.165 -4781.7 62.2906 -99.1568 68.7923 -4397.97 ENERGY: 871 2494.2808 3598.2033 5692.1892 13.5335 -87922.8538 1363.2718 0.0000 0.0000 0.0000 -74761.3751 0.0000 -74761.3751 -74761.3751 0.0000 -4699.1644 -4627.3353 329585.6008 -4699.1644 -4627.3353 PRESSURE: 872 -4868.73 -168.107 -103.563 -168.107 -4937.11 68.2581 -103.563 68.2581 -4613.45 GPRESSURE: 872 -4693.07 -177.065 -93.5511 -187.862 -4778.2 58.1172 -99.9636 68.7901 -4412.79 ENERGY: 872 2574.9486 3625.9221 5691.2058 14.7882 -87991.4298 1381.1207 0.0000 0.0000 0.0000 -74703.4445 0.0000 -74703.4445 -74703.4445 0.0000 -4806.4285 -4628.0212 329585.6008 -4806.4285 -4628.0212 LINE MINIMIZER BRACKET: DX 0.000824253 0.00164851 DU -0.614666 57.9307 DUDX -12487.6 11083.5 59421.4 PRESSURE: 873 -4751.82 -157.73 -102.449 -157.73 -4826.25 63.2887 -102.449 63.2887 -4462.39 GPRESSURE: 873 -4704.69 -162.178 -103.845 -159.763 -4782.53 63.2206 -98.6829 68.7305 -4394.51 ENERGY: 873 2483.0430 3594.5039 5692.5336 13.3252 -87907.1843 1360.2907 0.0000 0.0000 0.0000 -74763.4879 0.0000 -74763.4879 -74763.4879 0.0000 -4680.1538 -4627.2402 329585.6008 -4680.1538 -4627.2402 LINE MINIMIZER BRACKET: DX 0.000438107 0.000386145 DU -2.72746 2.1128 DUDX -12487.6 0.793549 11083.5 LINE MINIMIZER REDUCING GRADIENT FROM 35174.2 TO 35.1742 PRESSURE: 874 -4727.49 -151.506 -101.081 -151.506 -4792.03 63.235 -101.081 63.235 -4402.9 GPRESSURE: 874 -4708.54 -151.45 -100.056 -151.776 -4774.65 62.9679 -98.3855 68.6633 -4371.51 ENERGY: 874 2474.2487 3591.4941 5691.3615 13.2408 -87915.9076 1364.5846 0.0000 0.0000 0.0000 -74780.9780 0.0000 -74780.9780 -74780.9780 0.0000 -4640.8072 -4618.2323 329585.6008 -4640.8072 -4618.2323 PRESSURE: 875 -4713.97 -145.354 -99.8967 -145.354 -4768.74 63.2734 -99.8967 63.2734 -4354.28 GPRESSURE: 875 -4713.33 -141.082 -96.3153 -144.158 -4767.31 62.8913 -98.1739 68.7169 -4349.73 ENERGY: 875 2480.9124 3593.5582 5690.4331 13.4454 -87925.3402 1370.6516 0.0000 0.0000 0.0000 -74776.3395 0.0000 -74776.3395 -74776.3395 0.0000 -4612.3287 -4610.1225 329585.6008 -4612.3287 -4610.1225 LINE MINIMIZER BRACKET: DX 0.000812189 0.000812189 DU -17.4901 4.63849 DUDX -35174.2 -7964.87 19403.8 PRESSURE: 876 -4722.55 -149.713 -100.756 -149.713 -4784.15 63.2511 -100.756 63.2511 -4387.74 GPRESSURE: 876 -4709.95 -148.402 -99.0002 -149.53 -4772.49 62.9454 -98.3588 68.6827 -4365.16 ENERGY: 876 2474.5931 3591.5720 5691.0659 13.2708 -87918.6489 1366.1622 0.0000 0.0000 0.0000 -74781.9848 0.0000 -74781.9848 -74781.9848 0.0000 -4631.4775 -4615.8643 329585.6008 -4631.4775 -4615.8643 LINE MINIMIZER BRACKET: DX 0.000236509 0.00057568 DU -1.00684 5.64532 DUDX -7964.87 -15.3565 19403.8 LINE MINIMIZER REDUCING GRADIENT FROM 35860.9 TO 35.8609 PRESSURE: 877 -4710.91 -157.266 -102.122 -157.266 -4766.14 63.7963 -102.122 63.7963 -4378.64 GPRESSURE: 877 -4718.75 -154.379 -98.9331 -154.755 -4773.7 64.7374 -99.9404 69.3037 -4381.52 ENERGY: 877 2465.7411 3589.6526 5690.4616 13.1319 -87920.7186 1368.6665 0.0000 0.0000 0.0000 -74793.0648 0.0000 -74793.0648 -74793.0648 0.0000 -4618.5666 -4624.6565 329585.6008 -4618.5666 -4624.6565 PRESSURE: 878 -4702.23 -164.847 -103.418 -164.847 -4750.96 64.404 -103.418 64.404 -4372.47 GPRESSURE: 878 -4728.01 -160.439 -98.7636 -160.083 -4775.17 66.6342 -101.43 70.0357 -4398.38 ENERGY: 878 2461.1345 3589.0485 5689.9312 13.0740 -87923.0586 1371.6135 0.0000 0.0000 0.0000 -74798.2570 0.0000 -74798.2570 -74798.2570 0.0000 -4608.5564 -4633.8525 329585.6008 -4608.5564 -4633.8525 PRESSURE: 879 -4692.97 -179.901 -105.654 -179.901 -4728.59 65.6458 -105.654 65.6458 -4368.51 GPRESSURE: 879 -4747.18 -172.624 -97.9353 -170.845 -4778.41 70.5756 -103.982 71.6396 -4433.14 ENERGY: 879 2464.6810 3591.7921 5689.0916 13.2054 -87928.1420 1378.9137 0.0000 0.0000 0.0000 -74790.4582 0.0000 -74790.4582 -74790.4582 0.0000 -4596.6877 -4652.9077 329585.6008 -4596.6877 -4652.9077 LDB: ============= START OF LOAD BALANCING ============== 154.185 LDB: Largest compute 14 load 0.115864 is 4.6% of average load 2.509350 LDB: Average compute 0.012963 is 0.5% of average load 2.509350 LDB: TIME 154.189 LOAD: AVG 2.50935 MAX 2.70327 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2579.42 MB LDB: TIME 154.191 LOAD: AVG 2.50935 MAX 2.70327 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2579.42 MB LDB: TIME 154.195 LOAD: AVG 2.50935 MAX 2.53636 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2579.42 MB LDB: ============== END OF LOAD BALANCING =============== 154.196 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 154.196 LINE MINIMIZER BRACKET: DX 0.00039449 0.00078898 DU -5.19215 7.79875 DUDX -20703.4 -5484.75 25182.1 PRESSURE: 880 -4699.8 -167.563 -103.812 -167.563 -4746.18 64.5828 -103.812 64.5828 -4370.97 GPRESSURE: 880 -4731.38 -162.626 -98.6261 -162.014 -4775.71 67.2827 -101.888 70.2682 -4404.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2460.5194 3589.1516 5689.7598 13.0731 -87923.9307 1372.7759 0.0000 0.0000 0.0000 -74798.6509 0.0000 -74798.6509 -74798.6509 0.0000 -4605.6495 -4637.1951 329585.6008 -4605.6495 -4637.1951 LINE MINIMIZER BRACKET: DX 0.000140779 0.000648201 DU -0.393928 8.19268 DUDX -5484.75 -36.8275 25182.1 PRESSURE: 881 -4698.81 -168.778 -103.962 -168.778 -4744.08 64.6662 -103.962 64.6662 -4370.41 GPRESSURE: 881 -4732.97 -163.603 -98.528 -162.869 -4775.95 67.5825 -102.066 70.3766 -4407.34 ENERGY: 881 2460.4182 3589.2555 5689.6840 13.0762 -87924.3449 1373.3311 0.0000 0.0000 0.0000 -74798.5798 0.0000 -74798.5798 -74798.5798 0.0000 -4604.4355 -4638.7525 329585.6008 -4604.4355 -4638.7525 LINE MINIMIZER BRACKET: DX 0.000140779 6.48201e-05 DU -0.393928 0.0711389 DUDX -5484.75 -36.8275 2474.4 PRESSURE: 882 -4699.71 -167.691 -103.823 -167.691 -4745.97 64.6033 -103.823 64.6033 -4370.91 GPRESSURE: 882 -4731.55 -162.73 -98.612 -162.106 -4775.74 67.3252 -101.9 70.2915 -4404.77 ENERGY: 882 2460.5041 3589.1604 5689.7521 13.0733 -87923.9760 1372.8308 0.0000 0.0000 0.0000 -74798.6553 0.0000 -74798.6553 -74798.6553 0.0000 -4605.5296 -4637.3555 329585.6008 -4605.5296 -4637.3555 LINE MINIMIZER BRACKET: DX 6.48201e-06 5.83381e-05 DU -0.00434188 0.0754808 DUDX -36.8275 214.198 2474.4 PRESSURE: 883 -4699.71 -167.676 -103.825 -167.676 -4746 64.5958 -103.825 64.5958 -4370.92 GPRESSURE: 883 -4731.53 -162.718 -98.6177 -162.096 -4775.74 67.3151 -101.903 70.2838 -4404.74 ENERGY: 883 2460.5059 3589.1593 5689.7530 13.0733 -87923.9701 1372.8242 0.0000 0.0000 0.0000 -74798.6544 0.0000 -74798.6544 -74798.6544 0.0000 -4605.5436 -4637.3356 329585.6008 -4605.5436 -4637.3356 LINE MINIMIZER BRACKET: DX 7.85283e-07 5.83381e-05 DU -0.000847412 0.0754808 DUDX 183.811 214.198 2474.4 PRESSURE: 884 -4699.71 -167.691 -103.823 -167.691 -4745.97 64.6033 -103.823 64.6033 -4370.91 GPRESSURE: 884 -4731.55 -162.73 -98.612 -162.106 -4775.74 67.3252 -101.9 70.2915 -4404.77 ENERGY: 884 2460.5041 3589.1604 5689.7521 13.0733 -87923.9760 1372.8308 0.0000 0.0000 0.0000 -74798.6553 0.0000 -74798.6553 -74798.6553 0.0000 -4605.5296 -4637.3555 329585.6008 -4605.5296 -4637.3555 LINE MINIMIZER REDUCING GRADIENT FROM 32764.1 TO 32.7641 PRESSURE: 885 -4711.65 -167.44 -103.261 -167.44 -4754.37 63.5314 -103.261 63.5314 -4375.01 GPRESSURE: 885 -4735.46 -164.188 -97.8463 -162.52 -4779.61 66.5159 -101.54 69.283 -4405.45 ENERGY: 885 2460.0517 3588.2780 5689.2340 12.9829 -87935.1508 1374.9297 0.0000 0.0000 0.0000 -74809.6746 0.0000 -74809.6746 -74809.6746 0.0000 -4613.6753 -4640.1738 329585.6008 -4613.6753 -4640.1738 PRESSURE: 886 -4726.08 -167.192 -102.712 -167.192 -4765.42 62.3206 -102.712 62.3206 -4381.47 GPRESSURE: 886 -4739.58 -165.72 -97.0986 -163.013 -4783.73 65.6134 -101.193 68.1647 -4406.24 ENERGY: 886 2462.2313 3588.7498 5688.7628 12.9375 -87946.5404 1377.4177 0.0000 0.0000 0.0000 -74816.4412 0.0000 -74816.4412 -74816.4412 0.0000 -4624.3254 -4643.1849 329585.6008 -4624.3254 -4643.1849 PRESSURE: 887 -4762.02 -166.466 -101.243 -166.466 -4794.66 60.1135 -101.243 60.1135 -4401.97 GPRESSURE: 887 -4748.15 -168.764 -95.2472 -163.971 -4791.8 64.1152 -100.145 66.1989 -4408.63 ENERGY: 887 2474.5206 3593.7507 5687.9600 12.9824 -87969.7987 1383.6267 0.0000 0.0000 0.0000 -74816.9582 0.0000 -74816.9582 -74816.9582 0.0000 -4652.8852 -4649.5258 329585.6008 -4652.8852 -4649.5258 PRESSURE: 888 -4860.93 -163.471 -96.7056 -163.471 -4881.81 55.6549 -96.7056 55.6549 -4471.72 GPRESSURE: 888 -4764.85 -174.111 -89.8412 -165.069 -4807.4 61.5015 -96.4504 62.5027 -4415.03 ENERGY: 888 2531.1927 3619.9321 5686.9055 13.6202 -88017.8724 1401.5391 0.0000 0.0000 0.0000 -74764.6827 0.0000 -74764.6827 -74764.6827 0.0000 -4738.1504 -4662.4245 329585.6008 -4738.1504 -4662.4245 LINE MINIMIZER BRACKET: DX 0.000807383 0.00161477 DU -0.517031 52.2755 DUDX -11352.2 10293.7 54644.5 PRESSURE: 889 -4743.98 -166.807 -102.009 -166.807 -4779.7 61.1407 -102.009 61.1407 -4391.14 GPRESSURE: 889 -4744.12 -167.292 -96.1924 -163.485 -4788.01 64.7867 -100.717 67.1023 -4407.44 ENERGY: 889 2467.4152 3590.7234 5688.3148 12.9387 -87958.7976 1380.4932 0.0000 0.0000 0.0000 -74818.9124 0.0000 -74818.9124 -74818.9124 0.0000 -4638.2719 -4646.5245 329585.6008 -4638.2719 -4646.5245 LINE MINIMIZER BRACKET: DX 0.000427335 0.000380049 DU -2.47117 1.95414 DUDX -11352.2 70.1593 10293.7 PRESSURE: 890 -4742.09 -166.846 -102.106 -166.846 -4778.19 61.2485 -102.106 61.2485 -4390.07 GPRESSURE: 890 -4743.68 -167.132 -96.309 -163.434 -4787.62 64.857 -100.793 67.1991 -4407.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2466.7633 3590.4579 5688.3572 12.9363 -87957.5851 1380.1646 0.0000 0.0000 0.0000 -74818.9057 0.0000 -74818.9057 -74818.9057 0.0000 -4636.7805 -4646.2100 329585.6008 -4636.7805 -4646.2100 LINE MINIMIZER BRACKET: DX 4.27335e-05 0.000380049 DU -0.00668032 1.95414 DUDX -1075.6 70.1593 10293.7 PRESSURE: 891 -4743.68 -166.815 -102.034 -166.815 -4779.46 61.1597 -102.034 61.1597 -4390.97 GPRESSURE: 891 -4744.04 -167.27 -96.2195 -163.48 -4787.95 64.8003 -100.739 67.1192 -4407.42 ENERGY: 891 2467.3123 3590.6813 5688.3213 12.9383 -87958.6051 1380.4420 0.0000 0.0000 0.0000 -74818.9099 0.0000 -74818.9099 -74818.9099 0.0000 -4638.0338 -4646.4704 329585.6008 -4638.0338 -4646.4704 LINE MINIMIZER BRACKET: DX 6.61889e-06 0.000380049 DU -0.00243048 1.95414 DUDX -107.244 70.1593 10293.7 PRESSURE: 892 -4743.95 -166.808 -102.012 -166.808 -4779.68 61.1422 -102.012 61.1422 -4391.12 GPRESSURE: 892 -4744.12 -167.29 -96.1954 -163.485 -4788.01 64.7879 -100.72 67.1035 -4407.44 ENERGY: 892 2467.4048 3590.7192 5688.3154 12.9387 -87958.7800 1380.4881 0.0000 0.0000 0.0000 -74818.9139 0.0000 -74818.9139 -74818.9139 0.0000 -4638.2501 -4646.5210 329585.6008 -4638.2501 -4646.5210 LINE MINIMIZER BRACKET: DX 5.957e-06 6.61889e-07 DU -0.00392014 0.00148966 DUDX -107.244 52.4087 70.1593 PRESSURE: 893 -4743.92 -166.808 -102.014 -166.808 -4779.65 61.1444 -102.014 61.1444 -4391.11 GPRESSURE: 893 -4744.11 -167.287 -96.198 -163.483 -4788 64.7897 -100.722 67.1055 -4407.44 ENERGY: 893 2467.3956 3590.7154 5688.3160 12.9386 -87958.7630 1380.4835 0.0000 0.0000 0.0000 -74818.9139 0.0000 -74818.9139 -74818.9139 0.0000 -4638.2288 -4646.5164 329585.6008 -4638.2288 -4646.5164 LINE MINIMIZER BRACKET: DX 5.3613e-06 5.957e-07 DU -0.0039956 7.54635e-05 DUDX -107.244 36.4511 52.4087 PRESSURE: 894 -4743.9 -166.809 -102.015 -166.809 -4779.63 61.146 -102.015 61.146 -4391.09 GPRESSURE: 894 -4744.1 -167.285 -96.1995 -163.483 -4787.99 64.7908 -100.723 67.1071 -4407.44 ENERGY: 894 2467.3872 3590.7119 5688.3166 12.9386 -87958.7473 1380.4793 0.0000 0.0000 0.0000 -74818.9137 0.0000 -74818.9137 -74818.9137 0.0000 -4638.2094 -4646.5120 329585.6008 -4638.2094 -4646.5120 LINE MINIMIZER BRACKET: DX 5.3613e-07 5.957e-07 DU -0.000281255 7.54635e-05 DUDX 22.0749 36.4511 52.4087 PRESSURE: 895 -4743.92 -166.808 -102.014 -166.808 -4779.65 61.1444 -102.014 61.1444 -4391.11 GPRESSURE: 895 -4744.11 -167.287 -96.1979 -163.483 -4788 64.7897 -100.722 67.1055 -4407.44 ENERGY: 895 2467.3956 3590.7154 5688.3160 12.9386 -87958.7630 1380.4835 0.0000 0.0000 0.0000 -74818.9139 0.0000 -74818.9139 -74818.9139 0.0000 -4638.2288 -4646.5164 329585.6008 -4638.2288 -4646.5164 LINE MINIMIZER REDUCING GRADIENT FROM 27878.3 TO 27.8783 PRESSURE: 896 -4796.91 -164.097 -103.017 -164.097 -4821.55 64.5439 -103.017 64.5439 -4433 GPRESSURE: 896 -4759.45 -167.951 -100.983 -161.976 -4795.77 67.1658 -105.862 69.5486 -4407.06 ENERGY: 896 2476.1982 3591.4084 5687.8184 12.9264 -87987.7866 1383.9890 0.0000 0.0000 0.0000 -74835.4462 0.0000 -74835.4462 -74835.4462 0.0000 -4683.8184 -4654.0955 329585.6008 -4683.8184 -4654.0955 PRESSURE: 897 -4857.54 -160.879 -103.769 -160.879 -4871.65 67.5617 -103.769 67.5617 -4483.54 GPRESSURE: 897 -4774.76 -168.323 -105.498 -160.216 -4803.49 69.2679 -110.775 71.6538 -4407.47 ENERGY: 897 2494.6902 3595.8787 5687.5108 13.0924 -88017.2300 1388.8131 0.0000 0.0000 0.0000 -74837.2447 0.0000 -74837.2447 -74837.2447 0.0000 -4737.5767 -4661.9072 329585.6008 -4737.5767 -4661.9072 PRESSURE: 898 -5002.12 -153.239 -104.893 -153.239 -4996.36 72.7315 -104.893 72.7315 -4610.17 GPRESSURE: 898 -4805.34 -168.48 -114.034 -156.163 -4818.61 72.933 -120.192 75.1046 -4410.21 ENERGY: 898 2560.8775 3616.1490 5687.4706 13.9694 -88077.6304 1402.8239 0.0000 0.0000 0.0000 -74796.3400 0.0000 -74796.3400 -74796.3400 0.0000 -4869.5489 -4678.0515 329585.6008 -4869.5489 -4678.0515 LINE MINIMIZER BRACKET: DX 0.000855452 0.0017109 DU -1.79851 40.9047 DUDX -10769.6 6467.7 41520.7 PRESSURE: 899 -4833.79 -162.093 -103.549 -162.093 -4851.76 66.4723 -103.549 66.4723 -4463.47 GPRESSURE: 899 -4769.02 -168.156 -103.864 -160.855 -4800.57 68.513 -108.981 70.8998 -4407.25 ENERGY: 899 2486.5730 3593.7482 5687.6044 13.0086 -88006.0755 1386.8320 0.0000 0.0000 0.0000 -74838.3092 0.0000 -74838.3092 -74838.3092 0.0000 -4716.3431 -4658.9446 329585.6008 -4716.3431 -4658.9446 LINE MINIMIZER BRACKET: DX 0.000532655 0.000322797 DU -2.86304 1.06453 DUDX -10769.6 -54.562 6467.7 PRESSURE: 900 -4836.09 -161.967 -103.572 -161.967 -4853.7 66.5789 -103.572 66.5789 -4465.44 GPRESSURE: 900 -4769.57 -168.167 -104.028 -160.786 -4800.86 68.5864 -109.162 70.9714 -4407.28 TIMING: 900 CPU: 132.789, 0.145779/step Wall: 132.789, 0.145779/step, 0.125532 hours remaining, 2578.597656 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: 900 2487.3225 3593.9371 5687.5938 13.0159 -88007.1854 1387.0212 0.0000 0.0000 0.0000 -74838.2949 0.0000 -74838.2949 -74838.2949 0.0000 -4718.4112 -4659.2370 329585.6008 -4718.4112 -4659.2370 LINE MINIMIZER BRACKET: DX 0.000532655 3.22797e-05 DU -2.86304 0.0142775 DUDX -10769.6 -54.562 596.632 PRESSURE: 901 -4834.01 -162.076 -103.543 -162.076 -4851.96 66.4893 -103.543 66.4893 -4463.68 GPRESSURE: 901 -4769.07 -168.153 -103.872 -160.844 -4800.6 68.5267 -108.992 70.9134 -4407.26 ENERGY: 901 2486.6473 3593.7668 5687.6033 13.0094 -88006.1861 1386.8508 0.0000 0.0000 0.0000 -74838.3084 0.0000 -74838.3084 -74838.3084 0.0000 -4716.5489 -4658.9733 329585.6008 -4716.5489 -4658.9733 LINE MINIMIZER BRACKET: DX 0.000532655 3.22797e-06 DU -2.86304 0.000801579 DUDX -10769.6 -54.562 10.5761 LINE MINIMIZER REDUCING GRADIENT FROM 29420.2 TO 29.4202 PRESSURE: 902 -4810.35 -160.113 -109.369 -160.113 -4831.39 74.9169 -109.369 74.9169 -4454.5 GPRESSURE: 902 -4768.03 -165.129 -107.325 -155.659 -4792.53 73.863 -110.347 74.9028 -4410.84 ENERGY: 902 2478.8621 3590.2894 5687.1225 12.9260 -88012.6234 1388.5528 0.0000 0.0000 0.0000 -74854.8706 0.0000 -74854.8706 -74854.8706 0.0000 -4698.7474 -4657.1318 329585.6008 -4698.7474 -4657.1318 PRESSURE: 903 -4794.75 -157.83 -115.009 -157.83 -4818.83 83.4569 -115.009 83.4569 -4454.33 GPRESSURE: 903 -4766.95 -161.982 -110.623 -150.338 -4784.05 79.2509 -111.569 78.9307 -4415.28 ENERGY: 903 2480.9342 3590.3446 5686.8381 13.0765 -88019.2935 1391.6020 0.0000 0.0000 0.0000 -74856.4981 0.0000 -74856.4981 -74856.4981 0.0000 -4689.3017 -4655.4267 329585.6008 -4689.3017 -4655.4267 PRESSURE: 904 -4788.5 -152.482 -125.712 -152.482 -4818.34 100.216 -125.712 100.216 -4482.02 GPRESSURE: 904 -4765.28 -155.404 -116.727 -139.416 -4766.49 89.5402 -113.568 86.4266 -4427.73 ENERGY: 904 2514.7762 3601.0279 5686.8370 14.0801 -88034.2503 1402.0719 0.0000 0.0000 0.0000 -74815.4572 0.0000 -74815.4572 -74815.4572 0.0000 -4696.2867 -4653.1657 329585.6008 -4696.2867 -4653.1657 LINE MINIMIZER BRACKET: DX 0.000811152 0.0016223 DU -1.62742 41.0409 DUDX -11286.3 6942.1 43880.4 PRESSURE: 905 -4799.84 -158.762 -112.839 -158.762 -4822.73 80.1494 -112.839 80.1494 -4453.32 GPRESSURE: 905 -4767.38 -163.223 -109.355 -152.425 -4787.36 77.1737 -111.104 77.3824 -4413.44 ENERGY: 905 2478.9593 3589.9042 5686.9254 12.9903 -88016.6663 1390.2544 0.0000 0.0000 0.0000 -74857.6325 0.0000 -74857.6325 -74857.6325 0.0000 -4691.9632 -4656.0619 329585.6008 -4691.9632 -4656.0619 LINE MINIMIZER BRACKET: DX 0.000496509 0.000314642 DU -2.7619 1.13448 DUDX -11286.3 -143.218 6942.1 PRESSURE: 906 -4799.22 -158.691 -113.068 -158.691 -4822.21 80.4718 -113.068 80.4718 -4453.34 GPRESSURE: 906 -4767.28 -163.119 -109.493 -152.238 -4786.96 77.3735 -111.162 77.5307 -4413.6 ENERGY: 906 2479.0900 3589.9244 5686.9154 12.9974 -88016.8851 1390.3797 0.0000 0.0000 0.0000 -74857.5783 0.0000 -74857.5783 -74857.5783 0.0000 -4691.5911 -4655.9486 329585.6008 -4691.5911 -4655.9486 LINE MINIMIZER BRACKET: DX 0.000496509 3.14642e-05 DU -2.7619 0.0542658 DUDX -11286.3 -143.218 564.537 PRESSURE: 907 -4799.77 -158.753 -112.865 -158.753 -4822.66 80.1834 -112.865 80.1834 -4453.31 GPRESSURE: 907 -4767.36 -163.211 -109.373 -152.405 -4787.31 77.1953 -111.113 77.3989 -4413.45 ENERGY: 907 2478.9717 3589.9060 5686.9244 12.9910 -88016.6777 1390.2668 0.0000 0.0000 0.0000 -74857.6177 0.0000 -74857.6177 -74857.6177 0.0000 -4691.9133 -4656.0384 329585.6008 -4691.9133 -4656.0384 LINE MINIMIZER BRACKET: DX 0.000496509 3.14642e-06 DU -2.7619 0.0148246 DUDX -11286.3 -143.218 -72.4548 PRESSURE: 908 -4799.84 -158.762 -112.839 -158.762 -4822.73 80.1494 -112.839 80.1494 -4453.32 GPRESSURE: 908 -4767.38 -163.223 -109.355 -152.425 -4787.36 77.1737 -111.104 77.3824 -4413.44 ENERGY: 908 2478.9593 3589.9042 5686.9254 12.9903 -88016.6663 1390.2544 0.0000 0.0000 0.0000 -74857.6326 0.0000 -74857.6326 -74857.6326 0.0000 -4691.9632 -4656.0619 329585.6008 -4691.9632 -4656.0619 LINE MINIMIZER REDUCING GRADIENT FROM 34641.7 TO 34.6417 PRESSURE: 909 -4768.63 -164.7 -111.913 -164.7 -4795.05 76.3089 -111.913 76.3089 -4405.16 GPRESSURE: 909 -4764.62 -168.92 -109.211 -158.301 -4784.88 73.1495 -104.857 72.749 -4395.23 ENERGY: 909 2467.8919 3586.6389 5686.2443 12.6170 -88019.2708 1391.4841 0.0000 0.0000 0.0000 -74874.3946 0.0000 -74874.3946 -74874.3946 0.0000 -4656.2805 -4648.2456 329585.6008 -4656.2805 -4648.2456 PRESSURE: 910 -4747.01 -170.261 -110.959 -170.261 -4777.16 72.414 -110.959 72.414 -4367.84 GPRESSURE: 910 -4762.12 -174.437 -109.016 -164.031 -4782.45 69.1219 -98.62 68.0489 -4378.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2468.9849 3587.7300 5685.7310 12.3854 -88022.1932 1394.2366 0.0000 0.0000 0.0000 -74873.1253 0.0000 -74873.1253 -74873.1253 0.0000 -4630.6682 -4640.9310 329585.6008 -4630.6682 -4640.9310 LINE MINIMIZER BRACKET: DX 0.000738636 0.000738636 DU -16.7621 1.26934 DUDX -34641.7 -10470.5 13830.3 PRESSURE: 911 -4758.16 -167.154 -111.45 -167.154 -4786.14 74.6682 -111.45 74.6682 -4387.86 GPRESSURE: 911 -4763.51 -171.332 -109.076 -160.799 -4783.81 71.4462 -102.124 70.764 -4387.84 ENERGY: 911 2466.8697 3586.5745 5686.0034 12.5003 -88020.4893 1392.4751 0.0000 0.0000 0.0000 -74876.0664 0.0000 -74876.0664 -74876.0664 0.0000 -4644.0526 -4645.0509 329585.6008 -4644.0526 -4645.0509 LINE MINIMIZER BRACKET: DX 0.000317249 0.000421387 DU -1.67173 2.94107 DUDX -10470.5 -53.0447 13830.3 PRESSURE: 912 -4756.94 -167.487 -111.404 -167.487 -4785.13 74.4482 -111.404 74.4482 -4385.74 GPRESSURE: 912 -4763.4 -171.66 -109.073 -161.14 -4783.7 71.2174 -101.776 70.4977 -4386.9 ENERGY: 912 2466.9028 3586.6264 5685.9737 12.4867 -88020.6841 1392.6282 0.0000 0.0000 0.0000 -74876.0663 0.0000 -74876.0663 -74876.0663 0.0000 -4642.6014 -4644.6662 329585.6008 -4642.6014 -4644.6662 LINE MINIMIZER BRACKET: DX 0.000317249 4.21387e-05 DU -1.67173 4.90959e-05 DUDX -10470.5 -53.0447 1332.53 LINE MINIMIZER REDUCING GRADIENT FROM 35320.4 TO 35.3204 PRESSURE: 913 -4759.96 -166.333 -115.996 -166.333 -4789.82 71.5743 -115.996 71.5743 -4397.16 GPRESSURE: 913 -4762.35 -170.072 -115.121 -159.069 -4786.48 69.1266 -106.218 68.053 -4394.09 ENERGY: 913 2466.2474 3586.6408 5685.5593 12.2679 -88031.0095 1393.9527 0.0000 0.0000 0.0000 -74886.3414 0.0000 -74886.3414 -74886.3414 0.0000 -4648.9829 -4647.6377 329585.6008 -4648.9829 -4647.6377 PRESSURE: 914 -4765.57 -165.11 -120.525 -165.11 -4797.05 68.7684 -120.525 68.7684 -4411.47 GPRESSURE: 914 -4761.4 -168.488 -121.138 -156.999 -4789.22 67.1069 -110.635 65.6684 -4401.59 ENERGY: 914 2468.5625 3587.6945 5685.1874 12.0871 -88041.4397 1395.6770 0.0000 0.0000 0.0000 -74892.2312 0.0000 -74892.2312 -74892.2312 0.0000 -4658.0302 -4650.7379 329585.6008 -4658.0302 -4650.7379 PRESSURE: 915 -4785.04 -162.501 -129.687 -162.501 -4819.39 63.2661 -129.687 63.2661 -4448.93 GPRESSURE: 915 -4760.31 -165.344 -133.37 -152.91 -4794.88 63.223 -119.685 61.007 -4417.74 ENERGY: 915 2482.1339 3592.9208 5684.5701 11.8400 -88062.9265 1400.3675 0.0000 0.0000 0.0000 -74891.0942 0.0000 -74891.0942 -74891.0942 0.0000 -4684.4558 -4657.6440 329585.6008 -4684.4558 -4657.6440 LINE MINIMIZER BRACKET: DX 0.000354777 0.000709553 DU -5.88982 1.13708 DUDX -23024.4 -10685.6 14169.8 PRESSURE: 916 -4772.75 -164.042 -124.493 -164.042 -4805.46 66.3819 -124.493 66.3819 -4426.36 GPRESSURE: 916 -4760.87 -167.155 -126.425 -155.26 -4791.64 65.4194 -114.537 63.6482 -4408.47 ENERGY: 916 2472.9955 3589.4558 5684.8983 11.9608 -88050.7059 1397.5096 0.0000 0.0000 0.0000 -74893.8858 0.0000 -74893.8858 -74893.8858 0.0000 -4668.1891 -4653.6598 329585.6008 -4668.1891 -4653.6598 LINE MINIMIZER BRACKET: DX 0.000308509 0.000401044 DU -1.65452 2.7916 DUDX -10685.6 90.0063 14169.8 PRESSURE: 917 -4771.95 -164.128 -124.12 -164.128 -4804.56 66.5974 -124.12 66.5974 -4424.8 GPRESSURE: 917 -4760.92 -167.264 -125.919 -155.411 -4791.42 65.5655 -114.17 63.8296 -4407.8 ENERGY: 917 2472.4508 3589.2443 5684.9258 11.9722 -88049.7917 1397.3122 0.0000 0.0000 0.0000 -74893.8865 0.0000 -74893.8865 -74893.8865 0.0000 -4667.1018 -4653.3821 329585.6008 -4667.1018 -4653.3821 LINE MINIMIZER BRACKET: DX 0.000277658 3.08509e-05 DU -1.65531 0.000784819 DUDX -10685.6 -989.497 90.0063 LINE MINIMIZER REDUCING GRADIENT FROM 31262.6 TO 31.2626 PRESSURE: 918 -4780.76 -162.917 -121.367 -162.917 -4813.1 61.9869 -121.367 61.9869 -4432.87 GPRESSURE: 918 -4761.34 -164.09 -122.831 -151.231 -4792.88 61.8941 -111.163 59.9042 -4408.73 ENERGY: 918 2474.4920 3589.3698 5684.3788 11.8989 -88061.7077 1397.8888 0.0000 0.0000 0.0000 -74903.6795 0.0000 -74903.6795 -74903.6795 0.0000 -4675.5790 -4654.3153 329585.6008 -4675.5790 -4654.3153 PRESSURE: 919 -4791.75 -161.607 -118.559 -161.607 -4823.87 57.3803 -118.559 57.3803 -4443.53 GPRESSURE: 919 -4761.81 -160.826 -119.724 -146.951 -4794.33 58.2137 -108.146 55.9676 -4410.1 ENERGY: 919 2479.5690 3590.5832 5683.8752 11.8809 -88073.7022 1398.8027 0.0000 0.0000 0.0000 -74908.9912 0.0000 -74908.9912 -74908.9912 0.0000 -4686.3852 -4655.4122 329585.6008 -4686.3852 -4655.4122 PRESSURE: 920 -4820.38 -159.25 -112.661 -159.25 -4852.43 48.2633 -112.661 48.2633 -4472.86 GPRESSURE: 920 -4763.03 -154.576 -113.337 -138.661 -4797.56 50.9247 -101.93 48.1559 -4414.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2498.8352 3596.2740 5682.9986 12.0083 -88098.1470 1401.6688 0.0000 0.0000 0.0000 -74906.3622 0.0000 -74906.3622 -74906.3622 0.0000 -4715.2223 -4658.3312 329585.6008 -4715.2223 -4658.3312 LINE MINIMIZER BRACKET: DX 0.000383281 0.000766563 DU -5.31167 2.62899 DUDX -19634.7 -7991.1 15367.1 PRESSURE: 921 -4800.87 -160.764 -116.469 -160.764 -4832.89 54.1629 -116.469 54.1629 -4452.62 GPRESSURE: 921 -4762.3 -158.616 -117.446 -144.032 -4795.5 55.6392 -105.924 53.2165 -4411.4 ENERGY: 921 2484.9269 3592.0792 5683.5487 11.9009 -88082.2519 1399.6462 0.0000 0.0000 0.0000 -74910.1499 0.0000 -74910.1499 -74910.1499 0.0000 -4695.4579 -4656.4011 329585.6008 -4695.4579 -4656.4011 LINE MINIMIZER BRACKET: DX 0.000268184 0.000498379 DU -1.15877 3.78776 DUDX -7991.1 168.129 15367.1 PRESSURE: 922 -4799.92 -160.848 -116.659 -160.848 -4831.96 54.4769 -116.659 54.4769 -4451.65 GPRESSURE: 922 -4762.26 -158.836 -117.655 -144.323 -4795.4 55.8877 -106.127 53.484 -4411.26 ENERGY: 922 2484.3242 3591.9057 5683.5804 11.8977 -88081.4015 1399.5542 0.0000 0.0000 0.0000 -74910.1393 0.0000 -74910.1393 -74910.1393 0.0000 -4694.5069 -4656.3061 329585.6008 -4694.5069 -4656.3061 LINE MINIMIZER BRACKET: DX 2.68184e-05 0.000498379 DU -0.0105872 3.78776 DUDX -648.407 168.129 15367.1 PRESSURE: 923 -4800.73 -160.781 -116.495 -160.781 -4832.74 54.2145 -116.495 54.2145 -4452.46 GPRESSURE: 923 -4762.3 -158.653 -117.475 -144.08 -4795.47 55.6817 -105.952 53.2614 -4411.37 ENERGY: 923 2484.8360 3592.0530 5683.5534 11.9004 -88082.1182 1399.6324 0.0000 0.0000 0.0000 -74910.1431 0.0000 -74910.1431 -74910.1431 0.0000 -4695.3074 -4656.3790 329585.6008 -4695.3074 -4656.3790 LINE MINIMIZER BRACKET: DX 4.00509e-06 0.000498379 DU -0.00680706 3.78776 DUDX 46.1427 168.129 15367.1 PRESSURE: 924 -4800.87 -160.764 -116.469 -160.764 -4832.89 54.1629 -116.469 54.1629 -4452.62 GPRESSURE: 924 -4762.3 -158.616 -117.446 -144.032 -4795.5 55.6392 -105.924 53.2166 -4411.4 ENERGY: 924 2484.9269 3592.0792 5683.5487 11.9009 -88082.2519 1399.6462 0.0000 0.0000 0.0000 -74910.1499 0.0000 -74910.1499 -74910.1499 0.0000 -4695.4579 -4656.4011 329585.6008 -4695.4579 -4656.4011 LINE MINIMIZER REDUCING GRADIENT FROM 28077.8 TO 28.0778 PRESSURE: 925 -4790.74 -164.481 -115.029 -164.481 -4819.9 49.8749 -115.029 49.8749 -4439.97 GPRESSURE: 925 -4763.19 -161.645 -116.19 -147.408 -4791.35 53.3513 -105.041 50.8346 -4412.15 ENERGY: 925 2481.2695 3590.6139 5682.9280 11.9214 -88085.6262 1399.5134 0.0000 0.0000 0.0000 -74919.3800 0.0000 -74919.3800 -74919.3800 0.0000 -4683.5392 -4655.5661 329585.6008 -4683.5392 -4655.5661 PRESSURE: 926 -4782.56 -168.137 -113.564 -168.137 -4808.98 45.6051 -113.564 45.6051 -4429.47 GPRESSURE: 926 -4764.12 -164.627 -114.896 -150.731 -4787.3 51.0895 -104.137 48.469 -4413.09 ENERGY: 926 2479.8741 3590.0724 5682.3518 11.9759 -88089.0762 1399.6806 0.0000 0.0000 0.0000 -74925.1214 0.0000 -74925.1214 -74925.1214 0.0000 -4673.6722 -4654.8366 329585.6008 -4673.6722 -4654.8366 PRESSURE: 927 -4772.1 -175.26 -110.608 -175.26 -4792.93 37.161 -110.608 37.161 -4414.49 GPRESSURE: 927 -4766.12 -170.424 -112.282 -157.203 -4779.06 46.66 -102.33 43.843 -4415.18 ENERGY: 927 2483.8611 3591.7634 5681.3338 12.1851 -88096.0034 1400.9327 0.0000 0.0000 0.0000 -74925.9273 0.0000 -74925.9273 -74925.9273 0.0000 -4659.8435 -4653.4551 329585.6008 -4659.8435 -4653.4551 PRESSURE: 928 -4774.93 -188.906 -104.144 -188.906 -4785.53 20.1327 -104.144 20.1327 -4411.09 GPRESSURE: 928 -4770.93 -181.47 -106.491 -169.545 -4763.58 37.7567 -98.2857 34.5444 -4422.6 ENERGY: 928 2518.9700 3606.2632 5679.8379 12.9953 -88111.2519 1407.2565 0.0000 0.0000 0.0000 -74885.9290 0.0000 -74885.9290 -74885.9290 0.0000 -4657.1848 -4652.3714 329585.6008 -4657.1848 -4652.3714 LINE MINIMIZER BRACKET: DX 0.00077691 0.00155382 DU -0.805821 39.9983 DUDX -10174 7765.65 43906.9 PRESSURE: 929 -4775.79 -172.144 -111.961 -172.144 -4798.99 40.8596 -111.961 40.8596 -4420.02 GPRESSURE: 929 -4765.25 -167.891 -113.485 -154.374 -4782.65 48.5833 -103.172 45.8561 -4414.14 ENERGY: 929 2480.9889 3590.5613 5681.7607 12.0765 -88092.9085 1400.2279 0.0000 0.0000 0.0000 -74927.2932 0.0000 -74927.2932 -74927.2932 0.0000 -4664.9330 -4654.0155 329585.6008 -4664.9330 -4654.0155 LINE MINIMIZER BRACKET: DX 0.000434226 0.000342685 DU -2.17177 1.36595 DUDX -10174 -153.655 7765.65 PRESSURE: 930 -4775.35 -172.463 -111.813 -172.463 -4798.31 40.478 -111.813 40.478 -4419.4 GPRESSURE: 930 -4765.34 -168.151 -113.353 -154.664 -4782.29 48.3803 -103.075 45.6416 -4414.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2481.1970 3590.6491 5681.7165 12.0862 -88093.2156 1400.2875 0.0000 0.0000 0.0000 -74927.2794 0.0000 -74927.2794 -74927.2794 0.0000 -4664.3528 -4653.9563 329585.6008 -4664.3528 -4653.9563 LINE MINIMIZER BRACKET: DX 0.000434226 3.42685e-05 DU -2.17177 0.0138274 DUDX -10174 -153.655 637.718 PRESSURE: 931 -4775.72 -172.192 -111.937 -172.192 -4798.9 40.8046 -111.937 40.8046 -4419.93 GPRESSURE: 931 -4765.26 -167.93 -113.463 -154.418 -4782.6 48.5524 -103.154 45.8237 -4414.16 ENERGY: 931 2481.0165 3590.5730 5681.7546 12.0778 -88092.9488 1400.2360 0.0000 0.0000 0.0000 -74927.2910 0.0000 -74927.2910 -74927.2910 0.0000 -4664.8499 -4654.0052 329585.6008 -4664.8499 -4654.0052 LINE MINIMIZER BRACKET: DX 0.000434226 4.72536e-06 DU -2.17177 0.00223042 DUDX -10174 -153.655 -44.564 PRESSURE: 932 -4775.79 -172.144 -111.961 -172.144 -4798.99 40.8596 -111.961 40.8596 -4420.02 GPRESSURE: 932 -4765.25 -167.891 -113.485 -154.374 -4782.65 48.5833 -103.172 45.8561 -4414.14 ENERGY: 932 2480.9889 3590.5613 5681.7607 12.0765 -88092.9085 1400.2279 0.0000 0.0000 0.0000 -74927.2932 0.0000 -74927.2932 -74927.2932 0.0000 -4664.9330 -4654.0155 329585.6008 -4664.9330 -4654.0155 LINE MINIMIZER REDUCING GRADIENT FROM 30449.5 TO 30.4495 PRESSURE: 933 -4742.65 -166.361 -106.265 -166.361 -4776.76 38.217 -106.265 38.217 -4403.8 GPRESSURE: 933 -4760.08 -163.35 -112.052 -150.222 -4781.96 50.5857 -101.761 47.2722 -4419.6 ENERGY: 933 2470.6131 3588.1126 5680.8462 12.3131 -88093.9329 1400.1465 0.0000 0.0000 0.0000 -74941.9014 0.0000 -74941.9014 -74941.9014 0.0000 -4641.0722 -4653.8822 329585.6008 -4641.0722 -4653.8822 PRESSURE: 934 -4718.16 -160.453 -100.8 -160.453 -4763.21 35.7167 -100.8 35.7167 -4396.97 GPRESSURE: 934 -4755.34 -158.842 -110.779 -146.073 -4781.62 52.797 -100.556 48.8848 -4426.25 ENERGY: 934 2470.6255 3589.6477 5680.1030 12.6570 -88095.4321 1401.3439 0.0000 0.0000 0.0000 -74941.0550 0.0000 -74941.0550 -74941.0550 0.0000 -4626.1152 -4654.4031 329585.6008 -4626.1152 -4654.4031 LINE MINIMIZER BRACKET: DX 0.000735884 0.000735884 DU -14.6082 0.846414 DUDX -30449.5 -9369.77 11790.3 PRESSURE: 935 -4730.66 -163.772 -103.809 -163.772 -4769.64 37.0363 -103.809 37.0363 -4399.59 GPRESSURE: 935 -4757.9 -161.364 -111.475 -148.405 -4781.75 51.4911 -101.205 47.9145 -4422.41 ENERGY: 935 2469.3348 3588.3036 5680.4941 12.4530 -88094.5283 1400.5195 0.0000 0.0000 0.0000 -74943.4233 0.0000 -74943.4233 -74943.4233 0.0000 -4633.2974 -4654.0186 329585.6008 -4633.2974 -4654.0186 LINE MINIMIZER BRACKET: DX 0.000327713 0.000408171 DU -1.52189 2.3683 DUDX -9369.77 40.9058 11790.3 PRESSURE: 936 -4731.8 -164.053 -104.038 -164.053 -4770.28 37.1571 -104.038 37.1571 -4399.99 GPRESSURE: 936 -4758.13 -161.581 -111.517 -148.61 -4781.78 51.403 -101.245 47.8512 -4422.17 ENERGY: 936 2469.3699 3588.2490 5680.5278 12.4380 -88094.4881 1400.4707 0.0000 0.0000 0.0000 -74943.4327 0.0000 -74943.4327 -74943.4327 0.0000 -4634.0232 -4654.0267 329585.6008 -4634.0232 -4654.0267 LINE MINIMIZER BRACKET: DX 0.000294942 3.27713e-05 DU -1.53133 0.00944571 DUDX -9369.77 -900.955 40.9058 PRESSURE: 937 -4731.38 -163.938 -103.942 -163.938 -4770.06 37.1106 -103.942 37.1106 -4399.84 GPRESSURE: 937 -4758.05 -161.49 -111.492 -148.524 -4781.79 51.4358 -101.22 47.8745 -4422.27 ENERGY: 937 2469.3542 3588.2687 5680.5150 12.4437 -88094.5148 1400.4889 0.0000 0.0000 0.0000 -74943.4443 0.0000 -74943.4443 -74943.4443 0.0000 -4633.7597 -4654.0369 329585.6008 -4633.7597 -4654.0369 LINE MINIMIZER BRACKET: DX 1.24142e-05 2.03572e-05 DU -0.0115841 0.0210298 DUDX -900.955 -544.394 40.9058 PRESSURE: 938 -4731.26 -163.906 -103.915 -163.906 -4770 37.1005 -103.915 37.1005 -4399.8 GPRESSURE: 938 -4758.03 -161.465 -111.485 -148.499 -4781.79 51.4476 -101.213 47.8839 -4422.29 ENERGY: 938 2469.3503 3588.2745 5680.5114 12.4453 -88094.5213 1400.4941 0.0000 0.0000 0.0000 -74943.4457 0.0000 -74943.4457 -74943.4457 0.0000 -4633.6843 -4654.0390 329585.6008 -4633.6843 -4654.0390 LINE MINIMIZER BRACKET: DX 3.51276e-06 1.68444e-05 DU -0.00139156 0.0224214 DUDX -544.394 -443.402 40.9058 PRESSURE: 939 -4731.19 -163.889 -103.901 -163.889 -4769.96 37.0941 -103.901 37.0941 -4399.77 GPRESSURE: 939 -4758.03 -161.452 -111.483 -148.487 -4781.79 51.4546 -101.211 47.8893 -4422.31 ENERGY: 939 2469.3481 3588.2781 5680.5092 12.4462 -88094.5269 1400.4972 0.0000 0.0000 0.0000 -74943.4481 0.0000 -74943.4481 -74943.4481 0.0000 -4633.6413 -4654.0421 329585.6008 -4633.6413 -4654.0421 LINE MINIMIZER BRACKET: DX 2.1045e-06 1.47399e-05 DU -0.00238941 0.0248108 DUDX -443.402 -382.881 40.9058 PRESSURE: 940 -4731.14 -163.874 -103.896 -163.874 -4769.92 37.0863 -103.896 37.0863 -4399.75 GPRESSURE: 940 -4758.01 -161.44 -111.486 -148.475 -4781.79 51.4563 -101.214 47.89 -4422.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2469.3465 3588.2805 5680.5077 12.4469 -88094.5259 1400.4994 0.0000 0.0000 0.0000 -74943.4448 0.0000 -74943.4448 -74943.4448 0.0000 -4633.6055 -4654.0385 329585.6008 -4633.6055 -4654.0385 LINE MINIMIZER BRACKET: DX 2.1045e-06 1.47399e-06 DU -0.00238941 0.00327218 DUDX -443.402 -382.881 -340.502 PRESSURE: 941 -4731.19 -163.889 -103.901 -163.889 -4769.96 37.0941 -103.901 37.0941 -4399.77 GPRESSURE: 941 -4758.03 -161.452 -111.483 -148.487 -4781.79 51.4546 -101.211 47.8893 -4422.31 ENERGY: 941 2469.3481 3588.2781 5680.5092 12.4462 -88094.5269 1400.4972 0.0000 0.0000 0.0000 -74943.4481 0.0000 -74943.4481 -74943.4481 0.0000 -4633.6413 -4654.0421 329585.6008 -4633.6413 -4654.0421 LINE MINIMIZER REDUCING GRADIENT FROM 30275.8 TO 30.2758 PRESSURE: 942 -4738.36 -166.65 -101.127 -166.65 -4776.13 37.6547 -101.127 37.6547 -4399.54 GPRESSURE: 942 -4762.63 -165.052 -108.935 -152.491 -4784.74 52.0181 -98.7048 48.1863 -4418.38 ENERGY: 942 2468.5034 3587.3825 5680.0831 12.6175 -88100.9498 1399.7010 0.0000 0.0000 0.0000 -74952.6624 0.0000 -74952.6624 -74952.6624 0.0000 -4638.0092 -4655.2510 329585.6008 -4638.0092 -4655.2510 PRESSURE: 943 -4747.59 -169.331 -98.2784 -169.331 -4784.39 38.1667 -98.2784 38.1667 -4401.71 GPRESSURE: 943 -4767.28 -168.622 -106.293 -156.456 -4787.75 52.5787 -96.0988 48.4831 -4414.8 ENERGY: 943 2470.0684 3587.4370 5679.7056 12.8308 -88107.4923 1399.2230 0.0000 0.0000 0.0000 -74958.2274 0.0000 -74958.2274 -74958.2274 0.0000 -4644.5615 -4656.6120 329585.6008 -4644.5615 -4656.6120 PRESSURE: 944 -4772.36 -174.573 -92.3526 -174.573 -4806.84 39.1463 -92.3526 39.1463 -4412.59 GPRESSURE: 944 -4776.81 -175.79 -100.706 -164.377 -4793.61 53.7977 -90.6432 49.2133 -4408.01 ENERGY: 944 2480.4318 3590.3987 5679.0979 13.3846 -88120.7043 1399.2422 0.0000 0.0000 0.0000 -74958.1491 0.0000 -74958.1491 -74958.1491 0.0000 -4663.9307 -4659.4770 329585.6008 -4663.9307 -4659.4770 LINE MINIMIZER BRACKET: DX 0.000365095 0.000730191 DU -5.56502 0.0783601 DUDX -20225.3 -10157.1 10047.1 PRESSURE: 945 -4758.91 -171.947 -95.3521 -171.947 -4794.49 38.6904 -95.3521 38.6904 -4405.96 GPRESSURE: 945 -4772.07 -172.168 -103.543 -160.382 -4790.66 53.198 -93.4149 48.8521 -4411.34 ENERGY: 945 2473.9898 3588.4267 5679.3803 13.0836 -88114.0237 1399.0682 0.0000 0.0000 0.0000 -74960.0751 0.0000 -74960.0751 -74960.0751 0.0000 -4653.1207 -4658.0209 329585.6008 -4653.1207 -4658.0209 LINE MINIMIZER BRACKET: DX 0.000361278 0.000368913 DU -1.84765 1.92601 DUDX -10157.1 -173.293 10047.1 PRESSURE: 946 -4760.14 -172.196 -95.034 -172.196 -4795.63 38.741 -95.034 38.741 -4406.53 GPRESSURE: 946 -4772.52 -172.515 -103.242 -160.766 -4790.95 53.2625 -93.1206 48.8901 -4411.01 ENERGY: 946 2474.5231 3588.5802 5679.3498 13.1117 -88114.6863 1399.0704 0.0000 0.0000 0.0000 -74960.0511 0.0000 -74960.0511 -74960.0511 0.0000 -4654.1019 -4658.1615 329585.6008 -4654.1019 -4658.1615 LINE MINIMIZER BRACKET: DX 0.000361278 3.68913e-05 DU -1.84765 0.0239848 DUDX -10157.1 -173.293 847.434 PRESSURE: 947 -4759.02 -171.969 -95.3183 -171.969 -4794.62 38.6951 -95.3183 38.6951 -4406.03 GPRESSURE: 947 -4772.1 -172.2 -103.511 -160.418 -4790.69 53.2046 -93.3835 48.8557 -4411.32 ENERGY: 947 2474.0448 3588.4424 5679.3771 13.0865 -88114.0954 1399.0683 0.0000 0.0000 0.0000 -74960.0763 0.0000 -74960.0763 -74960.0763 0.0000 -4653.2253 -4658.0379 329585.6008 -4653.2253 -4658.0379 LINE MINIMIZER BRACKET: DX 3.88187e-06 3.30094e-05 DU -0.00126785 0.0252527 DUDX -173.293 -65.7926 847.434 PRESSURE: 948 -4759.14 -171.987 -95.2943 -171.987 -4794.72 38.7004 -95.2943 38.7004 -4406.08 GPRESSURE: 948 -4772.15 -172.226 -103.489 -160.449 -4790.72 53.2105 -93.3613 48.8599 -4411.28 ENERGY: 948 2474.0917 3588.4559 5679.3743 13.0890 -88114.1539 1399.0683 0.0000 0.0000 0.0000 -74960.0746 0.0000 -74960.0746 -74960.0746 0.0000 -4653.3116 -4658.0496 329585.6008 -4653.3116 -4658.0496 LINE MINIMIZER BRACKET: DX 3.88187e-06 3.30094e-06 DU -0.00126785 0.00172824 DUDX -173.293 -65.7926 25.5549 LINE MINIMIZER REDUCING GRADIENT FROM 27826.9 TO 27.8269 PRESSURE: 949 -4775.44 -166.525 -97.8693 -166.525 -4808.25 40.8725 -97.8693 40.8725 -4427.54 GPRESSURE: 949 -4775.09 -168.519 -103.445 -158.327 -4792.19 52.2623 -95.4291 48.2673 -4419.13 ENERGY: 949 2475.8395 3588.6458 5679.1102 13.2679 -88123.9634 1398.3594 0.0000 0.0000 0.0000 -74968.7405 0.0000 -74968.7405 -74968.7405 0.0000 -4670.4100 -4662.1354 329585.6008 -4670.4100 -4662.1354 PRESSURE: 950 -4793.81 -161.079 -100.548 -161.079 -4823.87 43.0564 -100.548 43.0564 -4451.25 GPRESSURE: 950 -4778.22 -164.835 -103.506 -156.236 -4793.8 51.3358 -97.6071 47.702 -4427.33 TIMING: 950 CPU: 139.949, 0.143195/step Wall: 139.949, 0.143195/step, 0.121318 hours remaining, 2578.894531 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: 950 2479.7798 3589.5960 5678.8951 13.4858 -88133.9858 1397.9390 0.0000 0.0000 0.0000 -74974.2901 0.0000 -74974.2901 -74974.2901 0.0000 -4689.6456 -4666.4512 329585.6008 -4689.6456 -4666.4512 PRESSURE: 951 -4836.41 -150.047 -105.78 -150.047 -4861.15 47.6595 -105.78 47.6595 -4504.59 GPRESSURE: 951 -4784.67 -157.356 -103.511 -151.928 -4797.27 49.7826 -101.863 46.8504 -4443.96 ENERGY: 951 2494.2563 3593.7766 5678.6093 14.0373 -88154.2756 1397.9831 0.0000 0.0000 0.0000 -74975.6130 0.0000 -74975.6130 -74975.6130 0.0000 -4734.0501 -4675.3025 329585.6008 -4734.0501 -4675.3025 PRESSURE: 952 -4943.97 -127.858 -116.238 -127.858 -4958.92 56.9957 -116.238 56.9957 -4635.4 GPRESSURE: 952 -4797.22 -142.377 -103.594 -143.19 -4804.14 47.0709 -110.496 45.5643 -4478.57 ENERGY: 952 2549.7913 3611.2569 5678.5955 15.5939 -88195.5150 1401.7641 0.0000 0.0000 0.0000 -74938.5134 0.0000 -74938.5134 -74938.5134 0.0000 -4846.0966 -4693.3141 329585.6008 -4846.0966 -4693.3141 LINE MINIMIZER BRACKET: DX 0.000743691 0.00148738 DU -1.32291 37.0997 DUDX -10384.7 7149.45 42641.2 PRESSURE: 953 -4818.47 -154.545 -103.697 -154.545 -4845.26 45.7866 -103.697 45.7866 -4482.25 GPRESSURE: 953 -4782.11 -160.43 -103.518 -153.734 -4795.85 50.365 -100.168 47.1544 -4437.23 ENERGY: 953 2487.4025 3591.7379 5678.7008 13.7981 -88146.1159 1397.8221 0.0000 0.0000 0.0000 -74976.6546 0.0000 -74976.6546 -74976.6546 0.0000 -4715.3269 -4671.7318 329585.6008 -4715.3269 -4671.7318 LINE MINIMIZER BRACKET: DX 0.000445931 0.000297761 DU -2.36444 1.04153 DUDX -10384.7 115.721 7149.45 PRESSURE: 954 -4815.89 -155.206 -103.372 -155.206 -4843.03 45.5206 -103.372 45.5206 -4479.02 GPRESSURE: 954 -4781.73 -160.878 -103.508 -153.991 -4795.67 50.4686 -99.9031 47.2149 -4436.24 ENERGY: 954 2486.4978 3591.4745 5678.7171 13.7643 -88144.9111 1397.8145 0.0000 0.0000 0.0000 -74976.6428 0.0000 -74976.6428 -74976.6428 0.0000 -4712.6467 -4671.2145 329585.6008 -4712.6467 -4671.2145 LINE MINIMIZER BRACKET: DX 4.45931e-05 0.000297761 DU -0.0118116 1.04153 DUDX -936.221 115.721 7149.45 PRESSURE: 955 -4818.08 -154.648 -103.652 -154.648 -4844.93 45.7394 -103.652 45.7394 -4481.77 GPRESSURE: 955 -4782.05 -160.502 -103.521 -153.776 -4795.83 50.3735 -100.132 47.1568 -4437.1 ENERGY: 955 2487.2629 3591.6971 5678.7032 13.7929 -88145.9406 1397.8207 0.0000 0.0000 0.0000 -74976.6638 0.0000 -74976.6638 -74976.6638 0.0000 -4714.9270 -4671.6623 329585.6008 -4714.9270 -4671.6623 LINE MINIMIZER BRACKET: DX 3.78138e-05 6.77931e-06 DU -0.0210506 0.00923902 DUDX -936.221 -44.1597 115.721 PRESSURE: 956 -4818.11 -154.639 -103.655 -154.639 -4844.96 45.742 -103.655 45.742 -4481.82 GPRESSURE: 956 -4782.06 -160.495 -103.519 -153.772 -4795.83 50.3708 -100.134 47.1547 -4437.11 ENERGY: 956 2487.2768 3591.7012 5678.7030 13.7934 -88145.9565 1397.8208 0.0000 0.0000 0.0000 -74976.6613 0.0000 -74976.6613 -74976.6613 0.0000 -4714.9650 -4671.6674 329585.6008 -4714.9650 -4671.6674 LINE MINIMIZER BRACKET: DX 3.78138e-05 6.77931e-07 DU -0.0210506 0.00256148 DUDX -936.221 -44.1597 -28.1862 PRESSURE: 957 -4818.08 -154.648 -103.652 -154.648 -4844.93 45.7394 -103.652 45.7394 -4481.77 GPRESSURE: 957 -4782.05 -160.502 -103.521 -153.776 -4795.83 50.3735 -100.132 47.1568 -4437.1 ENERGY: 957 2487.2629 3591.6971 5678.7032 13.7929 -88145.9406 1397.8207 0.0000 0.0000 0.0000 -74976.6638 0.0000 -74976.6638 -74976.6638 0.0000 -4714.9270 -4671.6623 329585.6008 -4714.9270 -4671.6623 LINE MINIMIZER REDUCING GRADIENT FROM 26487.1 TO 26.4871 PRESSURE: 958 -4824.45 -153.514 -97.054 -153.514 -4850.33 49.5045 -97.054 49.5045 -4489 GPRESSURE: 958 -4789.68 -161.472 -97.687 -156.527 -4806.25 51.3721 -95.5404 47.6954 -4443.92 ENERGY: 958 2482.0017 3590.2860 5678.4431 13.4598 -88152.8137 1397.8315 0.0000 0.0000 0.0000 -74990.7916 0.0000 -74990.7916 -74990.7916 0.0000 -4721.2583 -4679.9482 329585.6008 -4721.2583 -4679.9482 PRESSURE: 959 -4838.39 -152.223 -90.9181 -152.223 -4862.75 53.2876 -90.9181 53.2876 -4503.2 GPRESSURE: 959 -4797.7 -162.441 -92.3137 -159.256 -4816.53 52.5641 -91.4186 48.4279 -4450.95 ENERGY: 959 2484.6687 3591.5445 5678.2925 13.2415 -88159.8049 1398.9048 0.0000 0.0000 0.0000 -74993.1530 0.0000 -74993.1530 -74993.1530 0.0000 -4734.7805 -4688.3929 329585.6008 -4734.7805 -4688.3929 PRESSURE: 960 -4889.42 -149.103 -79.7152 -149.103 -4909.24 61.6872 -79.7152 61.6872 -4553.62 GPRESSURE: 960 -4815.35 -164.304 -82.6599 -164.556 -4837.36 56.3423 -84.3003 51.2689 -4466.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2513.9305 3602.0241 5678.3142 13.1649 -88174.8351 1404.3780 0.0000 0.0000 0.0000 -74963.0235 0.0000 -74963.0235 -74963.0235 0.0000 -4784.0942 -4706.4476 329585.6008 -4784.0942 -4706.4476 LINE MINIMIZER BRACKET: DX 0.000748617 0.00149723 DU -2.36137 30.1295 DUDX -11057 4434.32 35717.4 PRESSURE: 961 -4833.54 -152.651 -92.6725 -152.651 -4858.39 52.2143 -92.6725 52.2143 -4498.24 GPRESSURE: 961 -4795.32 -162.195 -93.8462 -158.494 -4813.53 52.2275 -92.5834 48.2265 -4448.79 ENERGY: 961 2483.0681 3590.9015 5678.3252 13.2932 -88157.7244 1398.4795 0.0000 0.0000 0.0000 -74993.6569 0.0000 -74993.6569 -74993.6569 0.0000 -4730.0578 -4685.8799 329585.6008 -4730.0578 -4685.8799 LINE MINIMIZER BRACKET: DX 0.000529895 0.000218722 DU -2.86536 0.503988 DUDX -11057 -99.668 4434.32 PRESSURE: 962 -4833.98 -152.609 -92.5007 -152.609 -4858.79 52.3064 -92.5007 52.3064 -4498.71 GPRESSURE: 962 -4795.53 -162.221 -93.6981 -158.57 -4813.82 52.246 -92.471 48.2305 -4449 ENERGY: 962 2483.1976 3590.9555 5678.3215 13.2876 -88157.9218 1398.5178 0.0000 0.0000 0.0000 -74993.6417 0.0000 -74993.6417 -74993.6417 0.0000 -4730.4905 -4686.1184 329585.6008 -4730.4905 -4686.1184 LINE MINIMIZER BRACKET: DX 0.000529895 2.18722e-05 DU -2.86536 0.015287 DUDX -11057 -99.668 353.237 PRESSURE: 963 -4833.58 -152.653 -92.6514 -152.653 -4858.43 52.2251 -92.6514 52.2251 -4498.28 GPRESSURE: 963 -4795.33 -162.204 -93.8275 -158.507 -4813.56 52.2315 -92.5685 48.2285 -4448.8 ENERGY: 963 2483.0808 3590.9068 5678.3249 13.2927 -88157.7388 1398.4833 0.0000 0.0000 0.0000 -74993.6505 0.0000 -74993.6505 -74993.6505 0.0000 -4730.0944 -4685.8971 329585.6008 -4730.0944 -4685.8971 LINE MINIMIZER BRACKET: DX 0.000529895 2.18722e-06 DU -2.86536 0.00641776 DUDX -11057 -99.668 -54.3135 PRESSURE: 964 -4833.54 -152.651 -92.6725 -152.651 -4858.39 52.2143 -92.6725 52.2143 -4498.24 GPRESSURE: 964 -4795.32 -162.195 -93.8462 -158.494 -4813.53 52.2275 -92.5834 48.2265 -4448.79 ENERGY: 964 2483.0681 3590.9015 5678.3252 13.2932 -88157.7244 1398.4795 0.0000 0.0000 0.0000 -74993.6569 0.0000 -74993.6569 -74993.6569 0.0000 -4730.0578 -4685.8799 329585.6008 -4730.0578 -4685.8799 LINE MINIMIZER REDUCING GRADIENT FROM 35466 TO 35.466 PRESSURE: 965 -4817.71 -153.719 -95.8319 -153.719 -4835.64 50.4004 -95.8319 50.4004 -4474.38 GPRESSURE: 965 -4795.8 -160.898 -99.8477 -156.768 -4806.93 48.9868 -99.1249 45.551 -4445.92 ENERGY: 965 2474.4648 3589.3393 5677.9250 12.7219 -88160.1491 1397.5319 0.0000 0.0000 0.0000 -75008.1662 0.0000 -75008.1662 -75008.1662 0.0000 -4709.2413 -4682.8816 329585.6008 -4709.2413 -4682.8816 PRESSURE: 966 -4811.76 -154.783 -99.1381 -154.783 -4822.65 48.6559 -99.1381 48.6559 -4460.81 GPRESSURE: 966 -4796.63 -159.785 -106.071 -155.202 -4800.61 46.1185 -105.95 43.2626 -4444.38 ENERGY: 966 2476.8107 3591.5047 5677.6742 12.3718 -88163.0989 1398.0400 0.0000 0.0000 0.0000 -75006.6976 0.0000 -75006.6976 -75006.6976 0.0000 -4698.4035 -4680.5419 329585.6008 -4698.4035 -4680.5419 LINE MINIMIZER BRACKET: DX 0.000638578 0.000638578 DU -14.5092 1.46859 DUDX -35466 -10345.3 14889.5 PRESSURE: 967 -4814.15 -154.173 -97.2347 -154.173 -4829.16 49.6854 -97.2347 49.6854 -4467.51 GPRESSURE: 967 -4796.18 -160.438 -102.438 -156.123 -4804.32 47.7731 -101.946 44.5743 -4445.05 ENERGY: 967 2474.0996 3589.7745 5677.8043 12.5518 -88161.2947 1397.5610 0.0000 0.0000 0.0000 -75009.5035 0.0000 -75009.5035 -75009.5035 0.0000 -4703.6070 -4681.8487 329585.6008 -4703.6070 -4681.8487 LINE MINIMIZER BRACKET: DX 0.00026122 0.000377359 DU -1.33727 2.80586 DUDX -10345.3 -41.5701 14889.5 PRESSURE: 968 -4813.78 -154.256 -97.4173 -154.256 -4828.4 49.6022 -97.4173 49.6022 -4466.67 GPRESSURE: 968 -4796.24 -160.393 -102.793 -156.053 -4803.99 47.6223 -102.337 44.456 -4444.96 ENERGY: 968 2474.1984 3589.8890 5677.7890 12.5303 -88161.4869 1397.5856 0.0000 0.0000 0.0000 -75009.4948 0.0000 -75009.4948 -75009.4948 0.0000 -4702.9537 -4681.7324 329585.6008 -4702.9537 -4681.7324 LINE MINIMIZER BRACKET: DX 0.00026122 3.77359e-05 DU -1.33727 0.00869976 DUDX -10345.3 -41.5701 1449.07 PRESSURE: 969 -4814.11 -154.181 -97.2485 -154.181 -4829.07 49.6732 -97.2485 49.6732 -4467.41 GPRESSURE: 969 -4796.18 -160.433 -102.469 -156.116 -4804.27 47.7544 -101.98 44.5588 -4445.03 ENERGY: 969 2474.1077 3589.7854 5677.8028 12.5496 -88161.3051 1397.5633 0.0000 0.0000 0.0000 -75009.4963 0.0000 -75009.4963 -75009.4963 0.0000 -4703.5297 -4681.8268 329585.6008 -4703.5297 -4681.8268 LINE MINIMIZER BRACKET: DX 0.00026122 3.77359e-06 DU -1.33727 0.00713766 DUDX -10345.3 -41.5701 107.462 PRESSURE: 970 -4814.15 -154.173 -97.2367 -154.173 -4829.15 49.684 -97.2367 49.684 -4467.5 GPRESSURE: 970 -4796.18 -160.437 -102.442 -156.122 -4804.31 47.771 -101.95 44.5725 -4445.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2474.1004 3589.7756 5677.8042 12.5515 -88161.2963 1397.5613 0.0000 0.0000 0.0000 -75009.5033 0.0000 -75009.5033 -75009.5033 0.0000 -4703.5998 -4681.8472 329585.6008 -4703.5998 -4681.8472 LINE MINIMIZER BRACKET: DX 0.00026122 3.77359e-07 DU -1.33727 0.000121527 DUDX -10345.3 -41.5701 -26.669 PRESSURE: 971 -4814.15 -154.173 -97.2347 -154.173 -4829.16 49.6854 -97.2347 49.6854 -4467.51 GPRESSURE: 971 -4796.18 -160.438 -102.438 -156.123 -4804.32 47.7731 -101.946 44.5743 -4445.05 ENERGY: 971 2474.0996 3589.7745 5677.8043 12.5518 -88161.2947 1397.5610 0.0000 0.0000 0.0000 -75009.5034 0.0000 -75009.5034 -75009.5034 0.0000 -4703.6070 -4681.8487 329585.6008 -4703.6070 -4681.8487 LINE MINIMIZER REDUCING GRADIENT FROM 28480 TO 28.48 PRESSURE: 972 -4810.88 -156.869 -97.157 -156.869 -4822.61 49.7692 -97.157 49.7692 -4462.89 GPRESSURE: 972 -4797.91 -160.989 -101.274 -155.672 -4802.09 46.3796 -102.209 44.8837 -4447.27 ENERGY: 972 2472.3432 3589.2622 5677.5533 12.4302 -88165.9586 1396.3142 0.0000 0.0000 0.0000 -75018.0556 0.0000 -75018.0556 -75018.0556 0.0000 -4698.7922 -4682.4225 329585.6008 -4698.7922 -4682.4225 PRESSURE: 973 -4809.47 -159.518 -97.1662 -159.518 -4818.08 49.729 -97.1662 49.729 -4460.14 GPRESSURE: 973 -4799.54 -161.566 -100.193 -155.238 -4799.92 44.8953 -102.568 45.1168 -4449.53 ENERGY: 973 2472.6135 3589.4553 5677.3330 12.3438 -88170.6596 1395.3575 0.0000 0.0000 0.0000 -75023.5565 0.0000 -75023.5565 -75023.5565 0.0000 -4695.8975 -4682.9957 329585.6008 -4695.8975 -4682.9957 PRESSURE: 974 -4813.04 -164.532 -97.38 -164.532 -4815.04 49.6978 -97.38 49.6978 -4460.77 GPRESSURE: 974 -4803.28 -162.631 -98.201 -154.274 -4795.71 42.0944 -103.468 45.7648 -4454.65 ENERGY: 974 2479.2341 3591.9578 5676.9862 12.2768 -88180.5378 1394.3298 0.0000 0.0000 0.0000 -75025.7531 0.0000 -75025.7531 -75025.7531 0.0000 -4696.2821 -4684.5474 329585.6008 -4696.2821 -4684.5474 PRESSURE: 975 -4843.77 -173.708 -98.1173 -173.708 -4832.28 49.366 -98.1173 49.366 -4485.28 GPRESSURE: 975 -4810.66 -164.657 -94.4707 -152.213 -4787.18 36.7286 -105.625 47.4154 -4466.07 ENERGY: 975 2516.8777 3605.4370 5676.6735 12.5668 -88201.1783 1395.9405 0.0000 0.0000 0.0000 -74993.6829 0.0000 -74993.6829 -74993.6829 0.0000 -4720.4414 -4687.9700 329585.6008 -4720.4414 -4687.9700 LINE MINIMIZER BRACKET: DX 0.000706809 0.00141362 DU -2.19655 32.0702 DUDX -11494.1 5543.66 39945.7 PRESSURE: 976 -4811.01 -162.945 -97.2852 -162.945 -4815.13 49.6803 -97.2852 49.6803 -4459.64 GPRESSURE: 976 -4802.06 -162.285 -98.8176 -154.576 -4797.02 42.946 -103.15 45.5098 -4452.88 ENERGY: 976 2476.2299 3590.8487 5677.0836 12.2829 -88177.2992 1394.5291 0.0000 0.0000 0.0000 -75026.3249 0.0000 -75026.3249 -75026.3249 0.0000 -4695.2586 -4683.9875 329585.6008 -4695.2586 -4683.9875 LINE MINIMIZER BRACKET: DX 0.000480353 0.000226456 DU -2.76836 0.571803 DUDX -11494.1 76.4891 5543.66 PRESSURE: 977 -4810.69 -162.629 -97.2631 -162.629 -4815.23 49.6945 -97.2631 49.6945 -4459.52 GPRESSURE: 977 -4801.8 -162.234 -98.9437 -154.663 -4797.28 43.147 -103.082 45.4771 -4452.53 ENERGY: 977 2475.6997 3590.6507 5677.1060 12.2861 -88176.6161 1394.5873 0.0000 0.0000 0.0000 -75026.2864 0.0000 -75026.2864 -75026.2864 0.0000 -4695.1446 -4683.8704 329585.6008 -4695.1446 -4683.8704 LINE MINIMIZER BRACKET: DX 4.80353e-05 0.000226456 DU -0.0385084 0.571803 DUDX -1081.91 76.4891 5543.66 PRESSURE: 978 -4810.99 -162.915 -97.2762 -162.915 -4815.15 49.6845 -97.2762 49.6845 -4459.64 GPRESSURE: 978 -4802.05 -162.28 -98.8238 -154.586 -4797.06 42.9691 -103.137 45.5093 -4452.86 ENERGY: 978 2476.1752 3590.8283 5677.0859 12.2832 -88177.2413 1394.5347 0.0000 0.0000 0.0000 -75026.3340 0.0000 -75026.3340 -75026.3340 0.0000 -4695.2579 -4683.9880 329585.6008 -4695.2579 -4683.9880 LINE MINIMIZER BRACKET: DX 4.32318e-05 4.80353e-06 DU -0.0476629 0.00915459 DUDX -1081.91 -39.402 76.4891 PRESSURE: 979 -4810.99 -162.918 -97.2763 -162.918 -4815.15 49.6844 -97.2763 49.6844 -4459.64 GPRESSURE: 979 -4802.05 -162.281 -98.8225 -154.585 -4797.06 42.9671 -103.138 45.5098 -4452.86 ENERGY: 979 2476.1806 3590.8304 5677.0856 12.2832 -88177.2478 1394.5342 0.0000 0.0000 0.0000 -75026.3339 0.0000 -75026.3339 -75026.3339 0.0000 -4695.2589 -4683.9889 329585.6008 -4695.2589 -4683.9889 LINE MINIMIZER BRACKET: DX 4.32318e-05 4.80353e-07 DU -0.0476629 0.000176926 DUDX -1081.91 -39.402 -27.8171 PRESSURE: 980 -4810.99 -162.915 -97.2762 -162.915 -4815.15 49.6845 -97.2762 49.6845 -4459.64 GPRESSURE: 980 -4802.05 -162.28 -98.8238 -154.586 -4797.06 42.969 -103.137 45.5093 -4452.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2476.1752 3590.8283 5677.0859 12.2832 -88177.2413 1394.5347 0.0000 0.0000 0.0000 -75026.3340 0.0000 -75026.3340 -75026.3340 0.0000 -4695.2579 -4683.9880 329585.6008 -4695.2579 -4683.9880 LINE MINIMIZER REDUCING GRADIENT FROM 28629.7 TO 28.6297 PRESSURE: 981 -4816.08 -155.741 -95.6778 -155.741 -4820.98 55.9445 -95.6778 55.9445 -4468.21 GPRESSURE: 981 -4803.46 -154.599 -96.368 -145.707 -4803.5 48.4779 -100.501 52.5153 -4457.38 ENERGY: 981 2479.1275 3590.4627 5676.6575 12.3344 -88192.3727 1393.9766 0.0000 0.0000 0.0000 -75039.8141 0.0000 -75039.8141 -75039.8141 0.0000 -4701.7578 -4688.1144 329585.6008 -4701.7578 -4688.1144 PRESSURE: 982 -4829.91 -148.167 -94.3729 -148.167 -4834.27 62.1813 -94.3729 62.1813 -4484.64 GPRESSURE: 982 -4805.99 -146.719 -94.2671 -136.609 -4809.85 54.2451 -98.2198 59.7765 -4462.53 ENERGY: 982 2490.6553 3593.1219 5676.3751 12.5357 -88207.9013 1394.5391 0.0000 0.0000 0.0000 -75040.6742 0.0000 -75040.6742 -75040.6742 0.0000 -4716.2731 -4692.7909 329585.6008 -4716.2731 -4692.7909 PRESSURE: 983 -4882.86 -132.024 -92.7349 -132.024 -4882.86 74.845 -92.7349 74.845 -4540.34 GPRESSURE: 983 -4813.39 -130.45 -91.2082 -117.857 -4821.98 66.8656 -94.8643 75.3536 -4473.92 ENERGY: 983 2539.5548 3607.5353 5676.2530 13.3918 -88239.6771 1399.1536 0.0000 0.0000 0.0000 -75003.7886 0.0000 -75003.7886 -75003.7886 0.0000 -4768.6877 -4703.0983 329585.6008 -4768.6877 -4703.0983 LINE MINIMIZER BRACKET: DX 0.0006909 0.0013818 DU -0.860109 36.8856 DUDX -10312.9 8071.43 45211.1 PRESSURE: 984 -4823 -151.5 -94.8883 -151.5 -4827.63 59.4831 -94.8883 59.4831 -4476.69 GPRESSURE: 984 -4804.91 -150.162 -95.1238 -140.585 -4807.15 51.7115 -99.1518 56.6001 -4460.36 ENERGY: 984 2484.6077 3591.5984 5676.4794 12.4300 -88201.2158 1394.1560 0.0000 0.0000 0.0000 -75041.9444 0.0000 -75041.9444 -75041.9444 0.0000 -4709.1086 -4690.8052 329585.6008 -4709.1086 -4690.8052 LINE MINIMIZER BRACKET: DX 0.000391611 0.000299289 DU -2.13024 1.27013 DUDX -10312.9 95.8883 8071.43 PRESSURE: 985 -4822.22 -151.948 -94.9466 -151.948 -4826.85 59.1535 -94.9466 59.1535 -4475.75 GPRESSURE: 985 -4804.79 -150.627 -95.2262 -141.12 -4806.77 51.4088 -99.2639 56.2111 -4460.07 ENERGY: 985 2483.9356 3591.4411 5676.4951 12.4182 -88200.3400 1394.1217 0.0000 0.0000 0.0000 -75041.9282 0.0000 -75041.9282 -75041.9282 0.0000 -4708.2743 -4690.5442 329585.6008 -4708.2743 -4690.5442 LINE MINIMIZER BRACKET: DX 3.91611e-05 0.000299289 DU -0.0161664 1.27013 DUDX -946.475 95.8883 8071.43 PRESSURE: 986 -4822.93 -151.546 -94.8918 -151.546 -4827.55 59.4526 -94.8918 59.4526 -4476.58 GPRESSURE: 986 -4804.91 -150.209 -95.1318 -140.64 -4807.11 51.6831 -99.1613 56.5638 -4460.31 ENERGY: 986 2484.5392 3591.5823 5676.4809 12.4288 -88201.1252 1394.1524 0.0000 0.0000 0.0000 -75041.9416 0.0000 -75041.9416 -75041.9416 0.0000 -4709.0205 -4690.7754 329585.6008 -4709.0205 -4690.7754 LINE MINIMIZER BRACKET: DX 3.91611e-06 0.000299289 DU -0.00279236 1.27013 DUDX -8.30143 95.8883 8071.43 LINE MINIMIZER REDUCING GRADIENT FROM 26411.1 TO 26.4111 PRESSURE: 987 -4815.49 -147.687 -94.6953 -147.687 -4813.95 55.1531 -94.6953 55.1531 -4454.59 GPRESSURE: 987 -4804.42 -146.452 -96.0906 -136.063 -4805.17 49.0615 -98.225 53.9645 -4444.31 ENERGY: 987 2481.9479 3589.7052 5676.1383 12.5148 -88207.7052 1392.9199 0.0000 0.0000 0.0000 -75054.4790 0.0000 -75054.4790 -75054.4790 0.0000 -4694.6784 -4684.6321 329585.6008 -4694.6784 -4684.6321 PRESSURE: 988 -4815.67 -143.439 -94.4072 -143.439 -4807.75 50.6886 -94.4072 50.6886 -4440.08 GPRESSURE: 988 -4804.56 -142.527 -97.0487 -131.307 -4803.57 46.4963 -97.2702 51.4058 -4428.87 ENERGY: 988 2487.9220 3590.4573 5675.9343 12.7853 -88214.6617 1392.6898 0.0000 0.0000 0.0000 -75054.8731 0.0000 -75054.8731 -75054.8731 0.0000 -4687.8350 -4678.9999 329585.6008 -4687.8350 -4678.9999 PRESSURE: 989 -4838.22 -133.563 -93.7309 -133.563 -4816.88 41.0146 -93.7309 41.0146 -4433.66 GPRESSURE: 989 -4805.98 -133.883 -99.1365 -120.995 -4800.73 41.271 -95.5131 46.2044 -4399.88 ENERGY: 989 2525.6677 3599.8519 5675.9422 13.8659 -88229.4463 1395.3356 0.0000 0.0000 0.0000 -75018.7830 0.0000 -75018.7830 -75018.7830 0.0000 -4696.2534 -4668.8622 329585.6008 -4696.2534 -4668.8622 LINE MINIMIZER BRACKET: DX 0.000708207 0.00141641 DU -0.394117 36.0901 DUDX -9207.32 8037.13 42786.4 PRESSURE: 990 -4814.68 -145.495 -94.5615 -145.495 -4809.72 52.8218 -94.5615 52.8218 -4445.91 GPRESSURE: 990 -4804.46 -144.407 -96.6075 -133.576 -4804.27 47.7109 -97.7254 52.6226 -4435.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2484.0613 3589.7784 5676.0124 12.6361 -88211.3616 1392.6712 0.0000 0.0000 0.0000 -75056.2022 0.0000 -75056.2022 -75056.2022 0.0000 -4690.1029 -4681.5717 329585.6008 -4690.1029 -4681.5717 LINE MINIMIZER BRACKET: DX 0.000377034 0.000331173 DU -1.72321 1.32909 DUDX -9207.32 -34.1642 8037.13 PRESSURE: 991 -4814.72 -145.322 -94.5314 -145.322 -4809.49 52.5958 -94.5314 52.5958 -4445.22 GPRESSURE: 991 -4804.48 -144.25 -96.6378 -133.379 -4804.23 47.5753 -97.663 52.4864 -4435.23 ENERGY: 991 2484.3630 3589.8204 5676.0033 12.6492 -88211.6925 1392.6631 0.0000 0.0000 0.0000 -75056.1936 0.0000 -75056.1936 -75056.1936 0.0000 -4689.8079 -4681.3153 329585.6008 -4689.8079 -4681.3153 LINE MINIMIZER BRACKET: DX 0.000377034 3.31173e-05 DU -1.72321 0.00855881 DUDX -9207.32 -34.1642 772.05 PRESSURE: 992 -4814.68 -145.477 -94.5636 -145.477 -4809.69 52.8019 -94.5636 52.8019 -4445.84 GPRESSURE: 992 -4804.46 -144.391 -96.6156 -133.556 -4804.26 47.7 -97.7244 52.6122 -4435.91 ENERGY: 992 2484.0906 3589.7823 5676.0115 12.6374 -88211.3946 1392.6703 0.0000 0.0000 0.0000 -75056.2025 0.0000 -75056.2025 -75056.2025 0.0000 -4690.0726 -4681.5457 329585.6008 -4690.0726 -4681.5457 LINE MINIMIZER BRACKET: DX 3.31173e-06 2.98056e-05 DU -0.000310261 0.00886907 DUDX -34.1642 46.5029 772.05 PRESSURE: 993 -4814.68 -145.479 -94.563 -145.479 -4809.7 52.8058 -94.563 52.8058 -4445.85 GPRESSURE: 993 -4804.46 -144.393 -96.6139 -133.558 -4804.26 47.7024 -97.7243 52.6145 -4435.92 ENERGY: 993 2484.0858 3589.7816 5676.0117 12.6372 -88211.3881 1392.6705 0.0000 0.0000 0.0000 -75056.2014 0.0000 -75056.2014 -75056.2014 0.0000 -4690.0764 -4681.5488 329585.6008 -4690.0764 -4681.5488 LINE MINIMIZER BRACKET: DX 5.49279e-07 2.98056e-05 DU -0.00105838 0.00886907 DUDX 33.137 46.5029 772.05 PRESSURE: 994 -4814.68 -145.477 -94.5636 -145.477 -4809.69 52.8019 -94.5636 52.8019 -4445.84 GPRESSURE: 994 -4804.46 -144.391 -96.6156 -133.556 -4804.26 47.7 -97.7244 52.6122 -4435.91 ENERGY: 994 2484.0906 3589.7823 5676.0115 12.6374 -88211.3946 1392.6703 0.0000 0.0000 0.0000 -75056.2025 0.0000 -75056.2025 -75056.2025 0.0000 -4690.0726 -4681.5457 329585.6008 -4690.0726 -4681.5457 LINE MINIMIZER REDUCING GRADIENT FROM 25041.4 TO 25.0414 PRESSURE: 995 -4803.42 -155.706 -97.5196 -155.706 -4796.75 52.4748 -97.5196 52.4748 -4441.23 GPRESSURE: 995 -4805.83 -153.779 -97.8881 -140.672 -4804.02 48.8299 -98.8994 55.2522 -4443.61 ENERGY: 995 2478.0523 3587.1319 5675.4739 12.6933 -88213.7705 1391.5267 0.0000 0.0000 0.0000 -75068.8923 0.0000 -75068.8923 -75068.8923 0.0000 -4680.4645 -4684.4864 329585.6008 -4680.4645 -4684.4864 PRESSURE: 996 -4799.13 -165.62 -100.452 -165.62 -4790.73 52.0029 -100.452 52.0029 -4443.41 GPRESSURE: 996 -4807.67 -162.999 -99.1801 -147.667 -4804.1 50.0111 -100.075 57.9175 -4451.7 ENERGY: 996 2478.7459 3587.1565 5675.0410 12.8508 -88216.4420 1391.3001 0.0000 0.0000 0.0000 -75071.3476 0.0000 -75071.3476 -75071.3476 0.0000 -4677.7584 -4687.8235 329585.6008 -4677.7584 -4687.8235 PRESSURE: 997 -4810.8 -184.891 -105.965 -184.891 -4799.53 50.5484 -105.965 50.5484 -4468.12 GPRESSURE: 997 -4812.01 -181.226 -101.564 -161.586 -4805.26 52.5228 -102.199 63.29 -4468.97 ENERGY: 997 2500.4016 3595.2362 5674.4909 13.4715 -88222.5590 1393.7059 0.0000 0.0000 0.0000 -75045.2528 0.0000 -75045.2528 -75045.2528 0.0000 -4692.8167 -4695.4128 329585.6008 -4692.8167 -4695.4128 LINE MINIMIZER BRACKET: DX 0.00071386 0.00142772 DU -2.45532 26.0948 DUDX -10714.4 3654 32633.7 PRESSURE: 998 -4799.65 -163.068 -99.6738 -163.068 -4791.64 52.1182 -99.6738 52.1182 -4442.19 GPRESSURE: 998 -4807.24 -160.613 -98.8167 -145.852 -4804.07 49.6775 -99.7491 57.2072 -4449.56 ENERGY: 998 2477.9231 3586.8944 5675.1425 12.8005 -88215.7508 1391.2694 0.0000 0.0000 0.0000 -75071.7209 0.0000 -75071.7209 -75071.7209 0.0000 -4677.8265 -4686.9560 329585.6008 -4677.8265 -4686.9560 LINE MINIMIZER BRACKET: DX 0.000529998 0.000183862 DU -2.82857 0.373255 DUDX -10714.4 -52.0644 3654 PRESSURE: 999 -4799.59 -163.333 -99.7685 -163.333 -4791.53 52.1075 -99.7685 52.1075 -4442.33 GPRESSURE: 999 -4807.29 -160.86 -98.8693 -146.043 -4804.07 49.7111 -99.7981 57.2804 -4449.82 ENERGY: 999 2477.9853 3586.9126 5675.1320 12.8052 -88215.8348 1391.2697 0.0000 0.0000 0.0000 -75071.7299 0.0000 -75071.7299 -75071.7299 0.0000 -4677.8177 -4687.0595 329585.6008 -4677.8177 -4687.0595 LINE MINIMIZER BRACKET: DX 1.83862e-05 0.000165476 DU -0.0090542 0.382309 DUDX -52.0644 318.52 3654 PRESSURE: 1000 -4799.6 -163.281 -99.7529 -163.281 -4791.56 52.1039 -99.7529 52.1039 -4442.31 GPRESSURE: 1000 -4807.28 -160.812 -98.8616 -146.006 -4804.08 49.699 -99.7919 57.2601 -4449.77 TIMING: 1000 CPU: 147.056, 0.14215/step Wall: 147.056, 0.14215/step, 0.118458 hours remaining, 2578.777344 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 2477.9727 3586.9089 5675.1341 12.8043 -88215.8223 1391.2696 0.0000 0.0000 0.0000 -75071.7327 0.0000 -75071.7327 -75071.7327 0.0000 -4677.8237 -4687.0436 329585.6008 -4677.8237 -4687.0436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 1.47754e-05 3.61073e-06 DU -0.0118164 0.00276219 DUDX -52.0644 245.738 318.52 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 0.005 seconds, 2580.270 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.004 seconds, 2580.625 MB of memory in use PRESSURE: 1001 -4799.61 -163.26 -99.742 -163.26 -4791.57 52.1114 -99.742 52.1114 -4442.3 GPRESSURE: 1001 -4807.28 -160.792 -98.8546 -145.991 -4804.08 49.702 -99.7852 57.2595 -4449.75 ENERGY: 1001 2477.9668 3586.9071 5675.1351 12.8039 -88215.8173 1391.2696 0.0000 0.0000 0.0000 -75071.7350 0.0000 -75071.7350 -75071.7350 0.0000 -4677.8280 -4687.0372 329585.6008 -4677.8280 -4687.0372 LINE MINIMIZER BRACKET: DX 1.3039e-05 1.73648e-06 DU -0.014136 0.00231963 DUDX -52.0644 210.713 245.738 PRESSURE: 1002 -4799.62 -163.242 -99.7368 -163.242 -4791.58 52.1103 -99.7368 52.1103 -4442.3 GPRESSURE: 1002 -4807.28 -160.775 -98.8523 -145.979 -4804.08 49.6977 -99.7829 57.2523 -4449.74 ENERGY: 1002 2477.9623 3586.9058 5675.1358 12.8035 -88215.8142 1391.2695 0.0000 0.0000 0.0000 -75071.7372 0.0000 -75071.7372 -75071.7372 0.0000 -4677.8318 -4687.0333 329585.6008 -4677.8318 -4687.0333 LINE MINIMIZER BRACKET: DX 1.17351e-05 1.3039e-06 DU -0.0163662 0.00223019 DUDX -52.0644 184.399 210.713 PRESSURE: 1003 -4799.63 -163.227 -99.7297 -163.227 -4791.59 52.1101 -99.7297 52.1101 -4442.29 GPRESSURE: 1003 -4807.28 -160.762 -98.848 -145.968 -4804.08 49.6949 -99.7788 57.247 -4449.73 ENERGY: 1003 2477.9583 3586.9046 5675.1365 12.8032 -88215.8102 1391.2695 0.0000 0.0000 0.0000 -75071.7381 0.0000 -75071.7381 -75071.7381 0.0000 -4677.8340 -4687.0284 329585.6008 -4677.8340 -4687.0284 LINE MINIMIZER BRACKET: DX 1.05616e-05 1.17351e-06 DU -0.0172656 0.000899387 DUDX -52.0644 160.765 184.399 PRESSURE: 1004 -4799.63 -163.212 -99.7255 -163.212 -4791.59 52.1159 -99.7255 52.1159 -4442.28 GPRESSURE: 1004 -4807.28 -160.748 -98.8463 -145.957 -4804.07 49.698 -99.7776 57.2477 -4449.71 ENERGY: 1004 2477.9547 3586.9036 5675.1371 12.8030 -88215.8035 1391.2695 0.0000 0.0000 0.0000 -75071.7357 0.0000 -75071.7357 -75071.7357 0.0000 -4677.8323 -4687.0205 329585.6008 -4677.8323 -4687.0205 LINE MINIMIZER BRACKET: DX 1.05616e-06 1.17351e-06 DU -0.00243271 0.000899387 DUDX 139.486 160.765 184.399 PRESSURE: 1005 -4799.63 -163.227 -99.7297 -163.227 -4791.59 52.1101 -99.7297 52.1101 -4442.29 GPRESSURE: 1005 -4807.28 -160.762 -98.848 -145.968 -4804.08 49.6949 -99.7788 57.247 -4449.73 ENERGY: 1005 2477.9583 3586.9046 5675.1365 12.8032 -88215.8102 1391.2695 0.0000 0.0000 0.0000 -75071.7381 0.0000 -75071.7381 -75071.7381 0.0000 -4677.8340 -4687.0284 329585.6008 -4677.8340 -4687.0284 LINE MINIMIZER REDUCING GRADIENT FROM 29166.3 TO 29.1663 PRESSURE: 1006 -4811.5 -149.574 -100.186 -149.574 -4813.62 54.3631 -100.186 54.3631 -4451.07 GPRESSURE: 1006 -4811.36 -149.42 -100.532 -134.192 -4814.58 50.5577 -100.1 59.7939 -4454.12 ENERGY: 1006 2477.2167 3586.4076 5674.3790 12.8204 -88227.3565 1392.1829 0.0000 0.0000 0.0000 -75084.3499 0.0000 -75084.3499 -75084.3499 0.0000 -4692.0640 -4693.3543 329585.6008 -4692.0640 -4693.3543 PRESSURE: 1007 -4831.6 -135.638 -100.805 -135.638 -4843.43 56.5798 -100.805 56.5798 -4468 GPRESSURE: 1007 -4816.06 -137.911 -102.402 -122.303 -4825.18 51.6508 -100.599 62.5429 -4459.31 ENERGY: 1007 2485.1973 3588.8293 5673.7513 12.9424 -88239.2100 1394.1790 0.0000 0.0000 0.0000 -75084.3107 0.0000 -75084.3107 -75084.3107 0.0000 -4714.3420 -4700.1837 329585.6008 -4714.3420 -4700.1837 LINE MINIMIZER BRACKET: DX 0.000650678 0.000650678 DU -12.6118 0.0392194 DUDX -29166.3 -9854.9 9554.01 PRESSURE: 1008 -4820.49 -142.661 -100.417 -142.661 -4827.48 55.452 -100.417 55.452 -4458.4 GPRESSURE: 1008 -4813.64 -143.703 -101.378 -128.277 -4819.86 51.0536 -100.268 61.1167 -4456.54 ENERGY: 1008 2480.0907 3587.2462 5674.0507 12.8680 -88233.2035 1393.0371 0.0000 0.0000 0.0000 -75085.9107 0.0000 -75085.9107 -75085.9107 0.0000 -4702.1254 -4696.6822 329585.6008 -4702.1254 -4696.6822 LINE MINIMIZER BRACKET: DX 0.000323361 0.000327317 DU -1.56077 1.59999 DUDX -9854.9 -224.538 9554.01 PRESSURE: 1009 -4821.43 -141.97 -100.469 -141.97 -4828.94 55.5568 -100.469 55.5568 -4459.25 GPRESSURE: 1009 -4813.8 -143.133 -101.495 -127.687 -4820.34 51.1018 -100.314 61.2484 -4456.79 ENERGY: 1009 2480.5018 3587.3713 5674.0193 12.8743 -88233.7581 1393.1386 0.0000 0.0000 0.0000 -75085.8528 0.0000 -75085.8528 -75085.8528 0.0000 -4703.2058 -4696.9773 329585.6008 -4703.2058 -4696.9773 LINE MINIMIZER BRACKET: DX 0.000323361 3.27317e-05 DU -1.56077 0.0578852 DUDX -9854.9 -224.538 752.131 PRESSURE: 1010 -4820.58 -142.593 -100.417 -142.593 -4827.62 55.462 -100.417 55.462 -4458.49 GPRESSURE: 1010 -4813.66 -143.648 -101.385 -128.219 -4819.9 51.0582 -100.267 61.129 -4456.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2480.1308 3587.2584 5674.0476 12.8686 -88233.2572 1393.0471 0.0000 0.0000 0.0000 -75085.9046 0.0000 -75085.9046 -75085.9046 0.0000 -4702.2305 -4696.7095 329585.6008 -4702.2305 -4696.7095 LINE MINIMIZER BRACKET: DX 0.000323361 3.27317e-06 DU -1.56077 0.00606691 DUDX -9854.9 -224.538 -126.896 PRESSURE: 1011 -4820.49 -142.661 -100.417 -142.661 -4827.48 55.452 -100.417 55.452 -4458.4 GPRESSURE: 1011 -4813.64 -143.703 -101.378 -128.277 -4819.86 51.0536 -100.268 61.1167 -4456.54 ENERGY: 1011 2480.0907 3587.2462 5674.0507 12.8680 -88233.2035 1393.0371 0.0000 0.0000 0.0000 -75085.9107 0.0000 -75085.9107 -75085.9107 0.0000 -4702.1254 -4696.6822 329585.6008 -4702.1254 -4696.6822 LINE MINIMIZER REDUCING GRADIENT FROM 26754.4 TO 26.7544 PRESSURE: 1012 -4837.59 -142.596 -98.8743 -142.596 -4845.98 55.5401 -98.8743 55.5401 -4473.83 GPRESSURE: 1012 -4821.21 -146.936 -101.513 -132.622 -4828.62 50.116 -99.8026 60.1241 -4460.87 ENERGY: 1012 2480.0755 3587.4420 5673.7979 12.8273 -88241.8934 1394.2330 0.0000 0.0000 0.0000 -75093.5177 0.0000 -75093.5177 -75093.5177 0.0000 -4719.1329 -4703.5648 329585.6008 -4719.1329 -4703.5648 PRESSURE: 1013 -4856.57 -142.398 -97.3199 -142.398 -4866.52 55.5522 -97.3199 55.5522 -4491.13 GPRESSURE: 1013 -4828.93 -150.099 -101.659 -136.9 -4837.63 49.1614 -99.3509 59.1046 -4465.34 ENERGY: 1013 2481.9686 3588.2858 5673.5720 12.8105 -88250.7479 1395.6776 0.0000 0.0000 0.0000 -75098.4333 0.0000 -75098.4333 -75098.4333 0.0000 -4738.0720 -4710.6330 329585.6008 -4738.0720 -4710.6330 PRESSURE: 1014 -4899.67 -141.782 -94.2128 -141.782 -4913.09 55.508 -94.2128 55.508 -4531.23 GPRESSURE: 1014 -4844.35 -156.373 -102.009 -145.406 -4855.79 47.3569 -98.5043 57.1641 -4474.59 ENERGY: 1014 2491.4903 3591.9145 5673.2020 12.8495 -88268.6142 1399.3316 0.0000 0.0000 0.0000 -75099.8263 0.0000 -75099.8263 -75099.8263 0.0000 -4781.3306 -4724.9088 329585.6008 -4781.3306 -4724.9088 PRESSURE: 1015 -5007.46 -139.704 -87.6428 -139.704 -5028.61 55.3412 -87.6428 55.3412 -4634.09 GPRESSURE: 1015 -4876.06 -168.716 -102.642 -162.283 -4893.05 44.3683 -96.767 53.846 -4494.94 ENERGY: 1015 2533.6122 3606.9174 5672.7907 13.2199 -88305.6680 1409.8514 0.0000 0.0000 0.0000 -75069.2765 0.0000 -75069.2765 -75069.2765 0.0000 -4890.0495 -4754.6818 329585.6008 -4890.0495 -4754.6818 LINE MINIMIZER BRACKET: DX 0.000677505 0.00135501 DU -1.393 30.5498 DUDX -10381.2 6076.85 39376.1 PRESSURE: 1016 -4882.72 -141.984 -95.4091 -141.984 -4894.8 55.562 -95.4091 55.562 -4515.38 GPRESSURE: 1016 -4838.54 -153.975 -101.905 -142.169 -4848.95 48.0381 -98.8464 57.9007 -4471.08 ENERGY: 1016 2487.0370 3590.2563 5673.3275 12.8236 -88261.8902 1397.8454 0.0000 0.0000 0.0000 -75100.6006 0.0000 -75100.6006 -75100.6006 0.0000 -4764.3026 -4719.5259 329585.6008 -4764.3026 -4719.5259 LINE MINIMIZER BRACKET: DX 0.000424392 0.000253113 DU -2.16726 0.77426 DUDX -10381.2 -84.4263 6076.85 PRESSURE: 1017 -4884.37 -141.97 -95.2955 -141.97 -4896.58 55.5658 -95.2955 55.5658 -4516.91 GPRESSURE: 1017 -4839.12 -154.219 -101.92 -142.497 -4849.62 47.9782 -98.8177 57.8353 -4471.42 ENERGY: 1017 2487.4342 3590.4058 5673.3142 12.8256 -88262.5547 1397.9874 0.0000 0.0000 0.0000 -75100.5874 0.0000 -75100.5874 -75100.5874 0.0000 -4765.9527 -4720.0553 329585.6008 -4765.9527 -4720.0553 LINE MINIMIZER BRACKET: DX 0.000424392 2.53113e-05 DU -2.16726 0.0131471 DUDX -10381.2 -84.4263 530.579 PRESSURE: 1018 -4882.88 -141.983 -95.4002 -141.983 -4894.98 55.5663 -95.4002 55.5663 -4515.53 GPRESSURE: 1018 -4838.6 -154 -101.909 -142.202 -4849.02 48.0356 -98.8464 57.8987 -4471.11 ENERGY: 1018 2487.0762 3590.2711 5673.3261 12.8238 -88261.9533 1397.8595 0.0000 0.0000 0.0000 -75100.5966 0.0000 -75100.5966 -75100.5966 0.0000 -4764.4632 -4719.5746 329585.6008 -4764.4632 -4719.5746 LINE MINIMIZER BRACKET: DX 0.000424392 2.53113e-06 DU -2.16726 0.00399924 DUDX -10381.2 -84.4263 -22.8989 PRESSURE: 1019 -4882.72 -141.984 -95.4091 -141.984 -4894.8 55.562 -95.4091 55.562 -4515.38 GPRESSURE: 1019 -4838.54 -153.975 -101.905 -142.169 -4848.95 48.0381 -98.8464 57.9007 -4471.08 ENERGY: 1019 2487.0370 3590.2563 5673.3275 12.8236 -88261.8902 1397.8454 0.0000 0.0000 0.0000 -75100.6006 0.0000 -75100.6006 -75100.6006 0.0000 -4764.3026 -4719.5259 329585.6008 -4764.3026 -4719.5259 LINE MINIMIZER REDUCING GRADIENT FROM 25813.4 TO 25.8134 PRESSURE: 1020 -4877.95 -132.253 -104.273 -132.253 -4887.01 56.0524 -104.273 56.0524 -4535.11 GPRESSURE: 1020 -4835.7 -148.043 -111.4 -137.675 -4846.13 50.8103 -108.856 58.9254 -4488.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2483.4246 3589.7892 5672.9347 12.7259 -88271.7503 1399.9982 0.0000 0.0000 0.0000 -75112.8777 0.0000 -75112.8777 -75112.8777 0.0000 -4766.6907 -4723.4775 329585.6008 -4766.6907 -4723.4775 PRESSURE: 1021 -4880.12 -122.212 -113.08 -122.212 -4886.26 56.6212 -113.08 56.6212 -4562.03 GPRESSURE: 1021 -4833.29 -142.028 -120.829 -133.125 -4843.47 53.8159 -118.795 60.2131 -4506.73 ENERGY: 1021 2486.8846 3591.7585 5672.6374 12.7047 -88282.0872 1403.1976 0.0000 0.0000 0.0000 -75114.9044 0.0000 -75114.9044 -75114.9044 0.0000 -4776.1380 -4727.8283 329585.6008 -4776.1380 -4727.8283 PRESSURE: 1022 -4903.87 -101.716 -130.796 -101.716 -4905.6 57.1625 -130.796 57.1625 -4636.44 GPRESSURE: 1022 -4828.2 -130.199 -139.77 -124.342 -4838.48 59.7568 -138.704 62.7461 -4543.74 ENERGY: 1022 2515.1200 3603.0047 5672.3228 12.8939 -88303.5659 1412.9164 0.0000 0.0000 0.0000 -75087.3082 0.0000 -75087.3082 -75087.3082 0.0000 -4815.3043 -4736.8072 329585.6008 -4815.3043 -4736.8072 LINE MINIMIZER BRACKET: DX 0.00067691 0.00135382 DU -2.02672 27.5963 DUDX -10492.5 4901.31 36036.8 PRESSURE: 1023 -4878.74 -125.348 -110.302 -125.348 -4885.77 56.4569 -110.302 56.4569 -4552.91 GPRESSURE: 1023 -4834.03 -143.891 -117.857 -134.531 -4844.3 52.8782 -115.667 59.8062 -4501.04 ENERGY: 1023 2485.0528 3590.8865 5672.7195 12.7031 -88278.8431 1402.0900 0.0000 0.0000 0.0000 -75115.3912 0.0000 -75115.3912 -75115.3912 0.0000 -4772.4709 -4726.4558 329585.6008 -4772.4709 -4726.4558 LINE MINIMIZER BRACKET: DX 0.000466803 0.000210107 DU -2.51353 0.486808 DUDX -10492.5 113.568 4901.31 PRESSURE: 1024 -4878.55 -126.025 -109.698 -126.025 -4885.79 56.4139 -109.698 56.4139 -4550.99 GPRESSURE: 1024 -4834.22 -144.288 -117.21 -134.827 -4844.53 52.6652 -114.982 59.7115 -4499.8 ENERGY: 1024 2484.7385 3590.7247 5672.7390 12.7037 -88278.1522 1401.8580 0.0000 0.0000 0.0000 -75115.3883 0.0000 -75115.3883 -75115.3883 0.0000 -4771.7758 -4726.1836 329585.6008 -4771.7758 -4726.1836 LINE MINIMIZER BRACKET: DX 4.66803e-05 0.000210107 DU -0.00295926 0.486808 DUDX -949.437 113.568 4901.31 PRESSURE: 1025 -4878.67 -125.56 -110.11 -125.56 -4885.77 56.4325 -110.11 56.4325 -4552.28 GPRESSURE: 1025 -4834.09 -144.013 -117.65 -134.62 -4844.37 52.7988 -115.449 59.7659 -4500.64 ENERGY: 1025 2484.9482 3590.8333 5672.7257 12.7032 -88278.6197 1402.0150 0.0000 0.0000 0.0000 -75115.3942 0.0000 -75115.3942 -75115.3942 0.0000 -4772.2426 -4726.3671 329585.6008 -4772.2426 -4726.3671 LINE MINIMIZER BRACKET: DX 3.17014e-05 1.49789e-05 DU -0.00589434 0.00293508 DUDX -949.437 -227.443 113.568 PRESSURE: 1026 -4878.7 -125.502 -110.165 -125.502 -4885.78 56.4323 -110.165 56.4323 -4552.45 GPRESSURE: 1026 -4834.08 -143.979 -117.709 -134.595 -4844.36 52.814 -115.511 59.7702 -4500.75 ENERGY: 1026 2484.9760 3590.8475 5672.7241 12.7032 -88278.6838 1402.0351 0.0000 0.0000 0.0000 -75115.3980 0.0000 -75115.3980 -75115.3980 0.0000 -4772.3083 -4726.3958 329585.6008 -4772.3083 -4726.3958 LINE MINIMIZER BRACKET: DX 4.02328e-06 1.09556e-05 DU -0.00384262 0.0067777 DUDX -227.443 -135.782 113.568 PRESSURE: 1027 -4878.7 -125.486 -110.179 -125.486 -4885.78 56.4376 -110.179 56.4376 -4552.49 GPRESSURE: 1027 -4834.08 -143.97 -117.725 -134.588 -4844.36 52.8232 -115.528 59.7764 -4500.78 ENERGY: 1027 2484.9836 3590.8514 5672.7236 12.7032 -88278.7026 1402.0406 0.0000 0.0000 0.0000 -75115.4003 0.0000 -75115.4003 -75115.4003 0.0000 -4772.3279 -4726.4052 329585.6008 -4772.3279 -4726.4052 LINE MINIMIZER BRACKET: DX 1.09556e-06 9.86003e-06 DU -0.00228199 0.0090597 DUDX -135.782 -110.847 113.568 PRESSURE: 1028 -4878.7 -125.476 -110.198 -125.476 -4885.78 56.4415 -110.198 56.4415 -4552.53 GPRESSURE: 1028 -4834.06 -143.966 -117.744 -134.586 -4844.36 52.8308 -115.548 59.7812 -4500.79 ENERGY: 1028 2484.9904 3590.8549 5672.7232 12.7031 -88278.7126 1402.0455 0.0000 0.0000 0.0000 -75115.3955 0.0000 -75115.3955 -75115.3955 0.0000 -4772.3375 -4726.4055 329585.6008 -4772.3375 -4726.4055 LINE MINIMIZER BRACKET: DX 1.09556e-06 9.86003e-07 DU -0.00228199 0.00479438 DUDX -135.782 -110.847 -88.4217 PRESSURE: 1029 -4878.7 -125.486 -110.179 -125.486 -4885.78 56.4376 -110.179 56.4376 -4552.49 GPRESSURE: 1029 -4834.08 -143.97 -117.725 -134.588 -4844.36 52.8232 -115.528 59.7764 -4500.78 ENERGY: 1029 2484.9836 3590.8514 5672.7236 12.7032 -88278.7026 1402.0406 0.0000 0.0000 0.0000 -75115.4003 0.0000 -75115.4003 -75115.4003 0.0000 -4772.3279 -4726.4052 329585.6008 -4772.3279 -4726.4052 LINE MINIMIZER REDUCING GRADIENT FROM 27340.3 TO 27.3403 PRESSURE: 1030 -4856.35 -125.051 -104.526 -125.051 -4866.01 56.514 -104.526 56.514 -4512.7 GPRESSURE: 1030 -4835.01 -140.422 -110.101 -132.962 -4847.2 55.0294 -108.035 60.4801 -4485.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2478.6392 3590.0817 5672.2083 12.5863 -88284.5750 1403.7024 0.0000 0.0000 0.0000 -75127.3572 0.0000 -75127.3572 -75127.3572 0.0000 -4745.0180 -4722.6076 329585.6008 -4745.0180 -4722.6076 PRESSURE: 1031 -4841.27 -124.322 -99.1742 -124.322 -4853.55 56.0276 -99.1742 56.0276 -4480.34 GPRESSURE: 1031 -4836.28 -136.771 -102.823 -131.261 -4850.19 56.9251 -100.856 60.9016 -4471.02 ENERGY: 1031 2480.2260 3591.9855 5671.8210 12.5772 -88290.8451 1406.5187 0.0000 0.0000 0.0000 -75127.7166 0.0000 -75127.7166 -75127.7166 0.0000 -4725.0528 -4719.1671 329585.6008 -4725.0528 -4719.1671 PRESSURE: 1032 -4832.67 -121.638 -88.9988 -121.638 -4849.8 54.1475 -88.9988 54.1475 -4438.03 GPRESSURE: 1032 -4839.43 -128.75 -88.9166 -127.26 -4855.88 60.6128 -87.1459 61.6653 -4443.7 ENERGY: 1032 2507.2254 3603.8021 5671.4321 12.8820 -88304.4757 1415.8240 0.0000 0.0000 0.0000 -75093.3101 0.0000 -75093.3101 -75093.3101 0.0000 -4706.8358 -4713.0064 329585.6008 -4706.8358 -4713.0064 LINE MINIMIZER BRACKET: DX 0.000649164 0.00129833 DU -0.359377 34.4065 DUDX -9437.31 8523.29 44755.2 PRESSURE: 1033 -4847.34 -124.661 -101.67 -124.661 -4858.5 56.3219 -101.67 56.3219 -4494.53 GPRESSURE: 1033 -4835.55 -138.459 -106.223 -132.026 -4848.78 56.0665 -104.209 60.7353 -4477.72 ENERGY: 1033 2478.4934 3590.7589 5671.9869 12.5681 -88287.8047 1405.0496 0.0000 0.0000 0.0000 -75128.9479 0.0000 -75128.9479 -75128.9479 0.0000 -4733.4597 -4720.6854 329585.6008 -4733.4597 -4720.6854 LINE MINIMIZER BRACKET: DX 0.000344378 0.000304785 DU -1.59066 1.23128 DUDX -9437.31 81.6366 8523.29 PRESSURE: 1034 -4848.15 -124.712 -101.958 -124.712 -4859.18 56.3688 -101.958 56.3688 -4496.26 GPRESSURE: 1034 -4835.49 -138.665 -106.614 -132.129 -4848.65 55.9879 -104.595 60.7328 -4478.51 ENERGY: 1034 2478.4075 3590.6573 5672.0074 12.5685 -88287.4844 1404.9001 0.0000 0.0000 0.0000 -75128.9436 0.0000 -75128.9436 -75128.9436 0.0000 -4734.5318 -4720.8832 329585.6008 -4734.5318 -4720.8832 LINE MINIMIZER BRACKET: DX 3.44378e-05 0.000304785 DU -0.00428904 1.23128 DUDX -871.223 81.6366 8523.29 PRESSURE: 1035 -4847.5 -124.667 -101.731 -124.667 -4858.63 56.326 -101.731 56.326 -4494.88 GPRESSURE: 1035 -4835.54 -138.495 -106.304 -132.042 -4848.75 56.0458 -104.289 60.7299 -4477.89 ENERGY: 1035 2478.4746 3590.7382 5671.9909 12.5681 -88287.7433 1405.0197 0.0000 0.0000 0.0000 -75128.9517 0.0000 -75128.9517 -75128.9517 0.0000 -4733.6728 -4720.7270 329585.6008 -4733.6728 -4720.7270 LINE MINIMIZER BRACKET: DX 2.76201e-05 6.81775e-06 DU -0.00815101 0.00386197 DUDX -871.223 -107.189 81.6366 PRESSURE: 1036 -4847.49 -124.668 -101.726 -124.668 -4858.62 56.3269 -101.726 56.3269 -4494.85 GPRESSURE: 1036 -4835.54 -138.493 -106.297 -132.042 -4848.76 56.0491 -104.282 60.7318 -4477.87 ENERGY: 1036 2478.4764 3590.7403 5671.9905 12.5681 -88287.7495 1405.0227 0.0000 0.0000 0.0000 -75128.9515 0.0000 -75128.9515 -75128.9515 0.0000 -4733.6515 -4720.7230 329585.6008 -4733.6515 -4720.7230 LINE MINIMIZER BRACKET: DX 2.76201e-05 6.81775e-07 DU -0.00815101 0.000213067 DUDX -871.223 -107.189 -88.3166 PRESSURE: 1037 -4847.5 -124.667 -101.731 -124.667 -4858.63 56.326 -101.731 56.326 -4494.88 GPRESSURE: 1037 -4835.54 -138.495 -106.304 -132.042 -4848.75 56.0458 -104.289 60.7299 -4477.89 ENERGY: 1037 2478.4746 3590.7382 5671.9909 12.5681 -88287.7433 1405.0197 0.0000 0.0000 0.0000 -75128.9517 0.0000 -75128.9517 -75128.9517 0.0000 -4733.6728 -4720.7270 329585.6008 -4733.6728 -4720.7270 LINE MINIMIZER REDUCING GRADIENT FROM 25979.5 TO 25.9795 PRESSURE: 1038 -4823.92 -135.465 -97.7319 -135.465 -4844.87 56.2623 -97.7319 56.2623 -4485.96 GPRESSURE: 1038 -4824.69 -144.224 -100.687 -141.383 -4845.56 56.0292 -98.2343 59.493 -4477.91 ENERGY: 1038 2476.3631 3590.1073 5671.5833 12.6842 -88299.0321 1407.2015 0.0000 0.0000 0.0000 -75141.0928 0.0000 -75141.0928 -75141.0928 0.0000 -4718.2509 -4716.0552 329585.6008 -4718.2509 -4716.0552 PRESSURE: 1039 -4806.89 -145.798 -93.9405 -145.798 -4838 56.2839 -93.9405 56.2839 -4483.72 GPRESSURE: 1039 -4813.66 -149.628 -95.2862 -150.449 -4842.53 56.2337 -92.3546 58.4874 -4478.06 ENERGY: 1039 2480.7366 3592.1285 5671.3128 12.9344 -88310.5316 1410.4726 0.0000 0.0000 0.0000 -75142.9465 0.0000 -75142.9465 -75142.9465 0.0000 -4709.5400 -4711.4153 329585.6008 -4709.5400 -4711.4153 PRESSURE: 1040 -4793.05 -165.773 -86.3628 -165.773 -4845.36 55.8729 -86.3628 55.8729 -4499.44 GPRESSURE: 1040 -4791.46 -160.118 -84.5158 -168.38 -4837.45 56.5786 -80.5279 56.4152 -4478.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2509.0252 3604.1128 5671.1818 13.8313 -88334.6240 1420.4721 0.0000 0.0000 0.0000 -75116.0008 0.0000 -75116.0008 -75116.0008 0.0000 -4712.6175 -4702.5659 329585.6008 -4712.6175 -4702.5659 LINE MINIMIZER BRACKET: DX 0.000658073 0.00131615 DU -1.85371 26.9458 DUDX -10543.3 4960.58 36304.9 PRESSURE: 1041 -4811.65 -142.562 -95.0732 -142.562 -4839.42 56.3125 -95.0732 56.3125 -4483.77 GPRESSURE: 1041 -4817.23 -147.951 -96.9309 -147.595 -4843.45 56.19 -94.1556 58.8349 -4478.06 ENERGY: 1041 2478.6368 3591.1961 5671.3842 12.8402 -88306.8572 1409.3084 0.0000 0.0000 0.0000 -75143.4915 0.0000 -75143.4915 -75143.4915 0.0000 -4711.6101 -4712.9108 329585.6008 -4711.6101 -4712.9108 LINE MINIMIZER BRACKET: DX 0.000448208 0.000209865 DU -2.39867 0.544965 DUDX -10543.3 7.37019 4960.58 LINE MINIMIZER REDUCING GRADIENT FROM 23373 TO 23.373 PRESSURE: 1042 -4807.43 -142.471 -95.1987 -142.471 -4828.54 53.3495 -95.1987 53.3495 -4481.88 GPRESSURE: 1042 -4805.4 -143.997 -99.3099 -146.759 -4826.36 55.0191 -96.1089 56.7418 -4466.79 ENERGY: 1042 2482.0233 3590.7681 5671.0473 12.8539 -88324.1793 1412.0526 0.0000 0.0000 0.0000 -75155.4341 0.0000 -75155.4341 -75155.4341 0.0000 -4705.9500 -4699.5179 329585.6008 -4705.9500 -4699.5179 PRESSURE: 1043 -4808.97 -142.331 -95.0673 -142.331 -4823.95 50.2392 -95.0673 50.2392 -4485.91 GPRESSURE: 1043 -4793.32 -140.211 -101.469 -146.111 -4809.52 53.9093 -97.8518 54.7525 -4455.51 ENERGY: 1043 2490.6400 3592.4506 5670.8085 12.9333 -88341.7978 1415.7720 0.0000 0.0000 0.0000 -75159.1935 0.0000 -75159.1935 -75159.1935 0.0000 -4706.2804 -4686.1127 329585.6008 -4706.2804 -4686.1127 PRESSURE: 1044 -4829.42 -140.639 -94.6148 -140.639 -4832.7 43.4484 -94.6148 43.4484 -4510.9 GPRESSURE: 1044 -4768.4 -131.83 -105.713 -144.082 -4775.59 51.7765 -101.304 50.9803 -4432.07 ENERGY: 1044 2523.6023 3602.1690 5670.6286 13.2922 -88377.5660 1426.2959 0.0000 0.0000 0.0000 -75141.5781 0.0000 -75141.5781 -75141.5781 0.0000 -4724.3400 -4658.6838 329585.6008 -4724.3400 -4658.6838 LINE MINIMIZER BRACKET: DX 0.000681811 0.00136362 DU -3.75938 17.6155 DUDX -11403.3 629.513 24977 PRESSURE: 1045 -4808.47 -142.373 -95.1241 -142.373 -4824.11 50.551 -95.1241 50.551 -4485.18 GPRESSURE: 1045 -4794.44 -140.606 -101.296 -146.195 -4811.17 54.0128 -97.7209 54.9428 -4456.57 ENERGY: 1045 2489.5429 3592.1872 5670.8279 12.9224 -88339.9714 1415.3551 0.0000 0.0000 0.0000 -75159.1359 0.0000 -75159.1359 -75159.1359 0.0000 -4705.9187 -4687.3955 329585.6008 -4705.9187 -4687.3955 LINE MINIMIZER BRACKET: DX 6.81811e-05 0.00136362 DU -0.0576054 17.6155 DUDX -577.381 629.513 24977 PRESSURE: 1046 -4808.86 -142.339 -95.0822 -142.339 -4823.99 50.305 -95.0822 50.305 -4485.76 GPRESSURE: 1046 -4793.56 -140.294 -101.435 -146.128 -4809.87 53.9303 -97.8267 54.7919 -4455.74 ENERGY: 1046 2490.4014 3592.3926 5670.8126 12.9309 -88341.4108 1415.6822 0.0000 0.0000 0.0000 -75159.1912 0.0000 -75159.1912 -75159.1912 0.0000 -4706.2018 -4686.3909 329585.6008 -4706.2018 -4686.3909 LINE MINIMIZER BRACKET: DX 1.45554e-05 0.00136362 DU -0.00226079 17.6155 DUDX 371.575 629.513 24977 PRESSURE: 1047 -4808.97 -142.331 -95.0673 -142.331 -4823.95 50.2392 -95.0673 50.2392 -4485.91 GPRESSURE: 1047 -4793.32 -140.211 -101.469 -146.111 -4809.52 53.9093 -97.8518 54.7525 -4455.51 ENERGY: 1047 2490.6400 3592.4506 5670.8085 12.9333 -88341.7978 1415.7720 0.0000 0.0000 0.0000 -75159.1935 0.0000 -75159.1935 -75159.1935 0.0000 -4706.2804 -4686.1127 329585.6008 -4706.2804 -4686.1127 LINE MINIMIZER REDUCING GRADIENT FROM 24584.4 TO 24.5844 PRESSURE: 1048 -4805.86 -156.661 -89.473 -156.661 -4824.62 50.1815 -89.473 50.1815 -4461.06 GPRESSURE: 1048 -4798.21 -149.684 -95.409 -156.774 -4817.1 54.6266 -93.0636 55.4458 -4439.96 ENERGY: 1048 2489.5445 3590.9509 5670.3480 12.6718 -88354.0701 1420.5092 0.0000 0.0000 0.0000 -75170.0457 0.0000 -75170.0457 -75170.0457 0.0000 -4697.1790 -4685.0884 329585.6008 -4697.1790 -4685.0884 PRESSURE: 1049 -4809.14 -170.896 -83.86 -170.896 -4831.87 50.0046 -83.86 50.0046 -4442.83 GPRESSURE: 1049 -4803.12 -159.068 -89.3167 -167.4 -4824.79 55.3853 -88.2733 56.2095 -4424.81 ENERGY: 1049 2495.1397 3591.7759 5669.9869 12.4835 -88366.6286 1426.2913 0.0000 0.0000 0.0000 -75170.9513 0.0000 -75170.9513 -75170.9513 0.0000 -4694.6166 -4684.2429 329585.6008 -4694.6166 -4684.2429 PRESSURE: 1050 -4835.18 -199.207 -72.5913 -199.207 -4865.98 49.4105 -72.5913 49.4105 -4426.3 GPRESSURE: 1050 -4813.19 -177.692 -77.0927 -188.601 -4840.4 57.1421 -78.6851 58.0848 -4395.74 TIMING: 1050 CPU: 154.391, 0.146704/step Wall: 154.391, 0.146704/step, 0.120216 hours remaining, 2578.664062 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: 1050 2526.4075 3600.4066 5669.5607 12.3249 -88392.8006 1441.1751 0.0000 0.0000 0.0000 -75142.9259 0.0000 -75142.9259 -75142.9259 0.0000 -4709.1545 -4683.1064 329585.6008 -4709.1545 -4683.1064 LINE MINIMIZER BRACKET: DX 0.000646418 0.00129284 DU -0.905667 28.0254 DUDX -9249.32 6132.64 37152.8 PRESSURE: 1051 -4807.12 -165.152 -86.1464 -165.152 -4828.19 50.0917 -86.1464 50.0917 -4449.46 GPRESSURE: 1051 -4801.2 -155.298 -91.7947 -163.117 -4821.71 55.071 -90.2249 55.8907 -4430.93 ENERGY: 1051 2492.0553 3591.1595 5670.1219 12.5514 -88361.5246 1423.8090 0.0000 0.0000 0.0000 -75171.8274 0.0000 -75171.8274 -75171.8274 0.0000 -4694.9224 -4684.6151 329585.6008 -4694.9224 -4684.6151 LINE MINIMIZER BRACKET: DX 0.000383316 0.000263101 DU -1.7817 0.876037 DUDX -9249.32 -136.152 6132.64 PRESSURE: 1052 -4807.28 -165.74 -85.9061 -165.74 -4828.49 50.0712 -85.9061 50.0712 -4448.77 GPRESSURE: 1052 -4801.4 -155.689 -91.5357 -163.556 -4822 55.0892 -90.0181 55.9097 -4430.35 ENERGY: 1052 2492.3139 3591.2038 5670.1077 12.5440 -88362.0369 1424.0492 0.0000 0.0000 0.0000 -75171.8182 0.0000 -75171.8182 -75171.8182 0.0000 -4694.8481 -4684.5811 329585.6008 -4694.8481 -4684.5811 LINE MINIMIZER BRACKET: DX 0.000383316 2.63101e-05 DU -1.7817 0.00920062 DUDX -9249.32 -136.152 490.086 PRESSURE: 1053 -4807.14 -165.234 -86.108 -165.234 -4828.23 50.0883 -86.108 50.0883 -4449.35 GPRESSURE: 1053 -4801.22 -155.351 -91.7534 -163.178 -4821.75 55.073 -90.1908 55.8932 -4430.84 ENERGY: 1053 2492.0909 3591.1655 5670.1199 12.5503 -88361.5919 1423.8426 0.0000 0.0000 0.0000 -75171.8227 0.0000 -75171.8227 -75171.8227 0.0000 -4694.9062 -4684.6052 329585.6008 -4694.9062 -4684.6052 LINE MINIMIZER BRACKET: DX 0.000383316 3.6865e-06 DU -1.7817 0.00472237 DUDX -9249.32 -136.152 -48.4731 PRESSURE: 1054 -4807.12 -165.152 -86.1464 -165.152 -4828.19 50.0917 -86.1464 50.0917 -4449.46 GPRESSURE: 1054 -4801.2 -155.298 -91.7947 -163.117 -4821.71 55.071 -90.2249 55.8907 -4430.93 ENERGY: 1054 2492.0553 3591.1595 5670.1219 12.5514 -88361.5245 1423.8090 0.0000 0.0000 0.0000 -75171.8274 0.0000 -75171.8274 -75171.8274 0.0000 -4694.9224 -4684.6151 329585.6008 -4694.9224 -4684.6151 LINE MINIMIZER REDUCING GRADIENT FROM 26497.4 TO 26.4974 PRESSURE: 1055 -4787.52 -161.105 -91.6414 -161.105 -4817.48 49.9847 -91.6414 49.9847 -4460.9 GPRESSURE: 1055 -4796.37 -149.108 -94.8454 -156.892 -4823.3 53.8499 -95.3199 53.9735 -4455.88 ENERGY: 1055 2484.4354 3589.0056 5669.4874 12.4654 -88367.5154 1429.7202 0.0000 0.0000 0.0000 -75182.4014 0.0000 -75182.4014 -75182.4014 0.0000 -4688.6347 -4691.8465 329585.6008 -4688.6347 -4691.8465 PRESSURE: 1056 -4775.2 -156.977 -97.2147 -156.977 -4813.88 49.898 -97.2147 49.898 -4479.43 GPRESSURE: 1056 -4792.06 -142.877 -98.0254 -150.649 -4825.11 52.6188 -100.552 52.0764 -4481.35 ENERGY: 1056 2484.8973 3589.5464 5668.9775 12.5144 -88373.8374 1436.7078 0.0000 0.0000 0.0000 -75181.1939 0.0000 -75181.1939 -75181.1939 0.0000 -4689.5066 -4699.5064 329585.6008 -4689.5066 -4699.5064 LINE MINIMIZER BRACKET: DX 0.000626593 0.000626593 DU -10.574 1.20746 DUDX -26497.4 -7689.39 11206.7 PRESSURE: 1057 -4781.73 -159.425 -93.8335 -159.425 -4815.11 49.9284 -93.8335 49.9284 -4467.31 GPRESSURE: 1057 -4794.59 -146.579 -96.073 -154.362 -4823.91 53.3389 -97.3687 53.1932 -4465.85 ENERGY: 1057 2483.6498 3588.8983 5669.2685 12.4688 -88369.9380 1432.3822 0.0000 0.0000 0.0000 -75183.2704 0.0000 -75183.2704 -75183.2704 0.0000 -4688.0500 -4694.7839 329585.6008 -4688.0500 -4694.7839 LINE MINIMIZER BRACKET: DX 0.000250515 0.000376078 DU -0.86898 2.07644 DUDX -7689.39 -146.781 11206.7 PRESSURE: 1058 -4780.94 -159.183 -94.1657 -159.183 -4814.88 49.9296 -94.1657 49.9296 -4468.44 GPRESSURE: 1058 -4794.31 -146.212 -96.2627 -153.994 -4824.04 53.2701 -97.6797 53.0868 -4467.43 ENERGY: 1058 2483.6435 3588.9194 5669.2374 12.4711 -88370.3290 1432.7968 0.0000 0.0000 0.0000 -75183.2608 0.0000 -75183.2608 -75183.2608 0.0000 -4688.0877 -4695.2572 329585.6008 -4688.0877 -4695.2572 LINE MINIMIZER BRACKET: DX 0.000250515 3.76078e-05 DU -0.86898 0.00955291 DUDX -7689.39 -146.781 986.635 PRESSURE: 1059 -4781.59 -159.376 -93.893 -159.376 -4815.05 49.9253 -93.893 49.9253 -4467.51 GPRESSURE: 1059 -4794.55 -146.508 -96.1068 -154.29 -4823.93 53.3222 -97.4241 53.1705 -4466.13 ENERGY: 1059 2483.6465 3588.9014 5669.2628 12.4692 -88370.0060 1432.4578 0.0000 0.0000 0.0000 -75183.2683 0.0000 -75183.2683 -75183.2683 0.0000 -4688.0509 -4694.8665 329585.6008 -4688.0509 -4694.8665 LINE MINIMIZER BRACKET: DX 0.000250515 6.88645e-06 DU -0.86898 0.00208362 DUDX -7689.39 -146.781 60.8393 PRESSURE: 1060 -4781.7 -159.421 -93.8424 -159.421 -4815.1 49.925 -93.8424 49.925 -4467.34 GPRESSURE: 1060 -4794.58 -146.571 -96.0775 -154.354 -4823.92 53.3333 -97.377 53.1866 -4465.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2483.6492 3588.8988 5669.2676 12.4688 -88369.9487 1432.3945 0.0000 0.0000 0.0000 -75183.2697 0.0000 -75183.2697 -75183.2697 0.0000 -4688.0497 -4694.7969 329585.6008 -4688.0497 -4694.7969 LINE MINIMIZER BRACKET: DX 0.000250515 1.12474e-06 DU -0.86898 0.000659396 DUDX -7689.39 -146.781 -112.837 PRESSURE: 1061 -4781.73 -159.425 -93.8335 -159.425 -4815.11 49.9284 -93.8335 49.9284 -4467.31 GPRESSURE: 1061 -4794.59 -146.579 -96.073 -154.362 -4823.91 53.3389 -97.3687 53.1932 -4465.85 ENERGY: 1061 2483.6498 3588.8983 5669.2685 12.4688 -88369.9380 1432.3822 0.0000 0.0000 0.0000 -75183.2704 0.0000 -75183.2704 -75183.2704 0.0000 -4688.0500 -4694.7839 329585.6008 -4688.0500 -4694.7839 LINE MINIMIZER REDUCING GRADIENT FROM 22034.5 TO 22.0345 PRESSURE: 1062 -4785.17 -159.248 -94.351 -159.248 -4817.66 49.8015 -94.351 49.8015 -4468.56 GPRESSURE: 1062 -4795.53 -146.956 -95.9167 -154.408 -4824.87 52.0951 -97.554 51.8663 -4466.82 ENERGY: 1062 2480.8774 3588.0433 5668.9644 12.4851 -88374.9775 1434.7939 0.0000 0.0000 0.0000 -75189.8134 0.0000 -75189.8134 -75189.8134 0.0000 -4690.4622 -4695.7401 329585.6008 -4690.4622 -4695.7401 PRESSURE: 1063 -4790.16 -159.083 -94.7893 -159.083 -4821.87 49.6828 -94.7893 49.6828 -4471.08 GPRESSURE: 1063 -4796.58 -147.357 -95.7013 -154.486 -4826.04 50.8779 -97.6724 50.5591 -4467.68 ENERGY: 1063 2479.3000 3587.6708 5668.6830 12.5243 -88380.1374 1437.4221 0.0000 0.0000 0.0000 -75194.5372 0.0000 -75194.5372 -75194.5372 0.0000 -4694.3730 -4696.7686 329585.6008 -4694.3730 -4696.7686 PRESSURE: 1064 -4804.23 -158.711 -95.5264 -158.711 -4834.49 49.3921 -95.5264 49.3921 -4480.26 GPRESSURE: 1064 -4798.43 -148.166 -95.2088 -154.68 -4828.25 48.4262 -97.8458 47.9179 -4469.33 ENERGY: 1064 2479.7370 3588.3722 5668.1885 12.6720 -88390.5244 1443.3447 0.0000 0.0000 0.0000 -75198.2100 0.0000 -75198.2100 -75198.2100 0.0000 -4706.3266 -4698.6717 329585.6008 -4706.3266 -4698.6717 PRESSURE: 1065 -4849.26 -157.705 -96.3015 -157.705 -4877.13 48.8276 -96.3015 48.8276 -4515.27 GPRESSURE: 1065 -4801.69 -149.716 -93.783 -155.027 -4832.81 43.7267 -97.7382 42.8148 -4472.51 ENERGY: 1065 2495.0583 3595.5519 5667.4707 13.2470 -88412.0747 1457.9922 0.0000 0.0000 0.0000 -75182.7547 0.0000 -75182.7547 -75182.7547 0.0000 -4747.2219 -4702.3332 329585.6008 -4747.2219 -4702.3332 LINE MINIMIZER BRACKET: DX 0.000678299 0.0013566 DU -3.67289 15.4554 DUDX -10965.8 163.103 22694.8 PRESSURE: 1066 -4802.57 -158.748 -95.4734 -158.748 -4832.99 49.4229 -95.4734 49.4229 -4479.08 GPRESSURE: 1066 -4798.25 -148.079 -95.2773 -154.657 -4828.05 48.6711 -97.8458 48.183 -4469.15 ENERGY: 1066 2479.4774 3588.2153 5668.2339 12.6531 -88389.4751 1442.7117 0.0000 0.0000 0.0000 -75198.1838 0.0000 -75198.1838 -75198.1838 0.0000 -4704.8764 -4698.4828 329585.6008 -4704.8764 -4698.4828 LINE MINIMIZER BRACKET: DX 6.78299e-05 0.0013566 DU -0.0262507 15.4554 DUDX -953.248 163.103 22694.8 PRESSURE: 1067 -4803.97 -158.718 -95.516 -158.718 -4834.27 49.4008 -95.516 49.4008 -4480.09 GPRESSURE: 1067 -4798.4 -148.154 -95.2168 -154.677 -4828.23 48.4674 -97.8433 47.9612 -4469.31 ENERGY: 1067 2479.6954 3588.3477 5668.1952 12.6692 -88390.3707 1443.2502 0.0000 0.0000 0.0000 -75198.2130 0.0000 -75198.2130 -75198.2130 0.0000 -4706.1104 -4698.6460 329585.6008 -4706.1104 -4698.6460 LINE MINIMIZER BRACKET: DX 5.77744e-05 1.00555e-05 DU -0.02922 0.00296924 DUDX -953.248 -2.32735 163.103 LINE MINIMIZER REDUCING GRADIENT FROM 22685.6 TO 22.6856 PRESSURE: 1068 -4824.09 -162.455 -96.4632 -162.455 -4857.77 52.6496 -96.4632 52.6496 -4487.62 GPRESSURE: 1068 -4796.07 -153.296 -93.296 -158.426 -4833.66 50.4614 -95.0855 51.0162 -4459.48 ENERGY: 1068 2484.5633 3587.6554 5667.6867 12.7188 -88410.5811 1449.1923 0.0000 0.0000 0.0000 -75208.7647 0.0000 -75208.7647 -75208.7647 0.0000 -4723.1585 -4696.4059 329585.6008 -4723.1585 -4696.4059 PRESSURE: 1069 -4850.14 -166.192 -97.3274 -166.192 -4887.07 55.9074 -97.3274 55.9074 -4501.16 GPRESSURE: 1069 -4793.76 -158.385 -91.3521 -162.166 -4839.08 52.6327 -92.2961 54.2386 -4449.91 ENERGY: 1069 2495.2427 3589.0429 5667.2745 12.8284 -88431.0216 1456.0836 0.0000 0.0000 0.0000 -75210.5495 0.0000 -75210.5495 -75210.5495 0.0000 -4746.1251 -4694.2504 329585.6008 -4746.1251 -4694.2504 PRESSURE: 1070 -4919.68 -173.788 -98.82 -173.788 -4962.87 61.902 -98.82 61.902 -4547.21 GPRESSURE: 1070 -4788.76 -168.512 -87.3866 -169.656 -4849.7 57.0128 -86.5401 60.6708 -4432.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2534.1083 3598.0600 5666.7366 13.2304 -88472.8771 1472.9335 0.0000 0.0000 0.0000 -75187.8081 0.0000 -75187.8081 -75187.8081 0.0000 -4809.9206 -4690.2815 329585.6008 -4809.9206 -4690.2815 LINE MINIMIZER BRACKET: DX 0.000655055 0.00131011 DU -1.78482 22.7414 DUDX -9437.3 3890.82 30902.8 PRESSURE: 1071 -4841.82 -165.112 -97.0432 -165.112 -4877.82 54.911 -97.0432 54.911 -4496.49 GPRESSURE: 1071 -4794.39 -156.913 -91.8833 -161.089 -4837.45 51.9385 -93.0817 53.2326 -4452.63 ENERGY: 1071 2491.4983 3588.4190 5667.3857 12.7899 -88424.9429 1453.9556 0.0000 0.0000 0.0000 -75210.8944 0.0000 -75210.8944 -75210.8944 0.0000 -4738.7088 -4694.8248 329585.6008 -4738.7088 -4694.8248 LINE MINIMIZER BRACKET: DX 0.000462424 0.000192631 DU -2.12969 0.344875 DUDX -9437.3 -38.0612 3890.82 PRESSURE: 1072 -4842.63 -165.21 -97.0577 -165.21 -4878.71 55.0155 -97.0577 55.0155 -4496.93 GPRESSURE: 1072 -4794.33 -157.052 -91.8153 -161.186 -4837.6 52.0118 -92.991 53.3379 -4452.36 ENERGY: 1072 2491.8501 3588.4733 5667.3742 12.7935 -88425.5488 1454.1645 0.0000 0.0000 0.0000 -75210.8931 0.0000 -75210.8931 -75210.8931 0.0000 -4739.4263 -4694.7654 329585.6008 -4739.4263 -4694.7654 LINE MINIMIZER BRACKET: DX 0.000462424 1.92631e-05 DU -2.12969 0.00125462 DUDX -9437.3 -38.0612 354.276 PRESSURE: 1073 -4841.97 -165.133 -97.051 -165.133 -4877.99 54.9317 -97.051 54.9317 -4496.56 GPRESSURE: 1073 -4794.38 -156.942 -91.8763 -161.111 -4837.48 51.9536 -93.0704 53.2537 -4452.58 ENERGY: 1073 2491.5628 3588.4289 5667.3836 12.7906 -88425.0536 1453.9941 0.0000 0.0000 0.0000 -75210.8937 0.0000 -75210.8937 -75210.8937 0.0000 -4738.8394 -4694.8124 329585.6008 -4738.8394 -4694.8124 LINE MINIMIZER BRACKET: DX 0.000462424 3.5525e-06 DU -2.12969 0.000734139 DUDX -9437.3 -38.0612 34.2898 PRESSURE: 1074 -4841.83 -165.115 -97.045 -165.115 -4877.84 54.9121 -97.045 54.9121 -4496.5 GPRESSURE: 1074 -4794.39 -156.916 -91.8836 -161.092 -4837.46 51.9391 -93.0815 53.2341 -4452.63 ENERGY: 1074 2491.5048 3588.4200 5667.3855 12.7900 -88424.9557 1453.9594 0.0000 0.0000 0.0000 -75210.8960 0.0000 -75210.8960 -75210.8960 0.0000 -4738.7239 -4694.8256 329585.6008 -4738.7239 -4694.8256 LINE MINIMIZER BRACKET: DX 3.5525e-07 3.19725e-06 DU -0.00161737 0.00235151 DUDX -38.0612 -30.8353 34.2898 PRESSURE: 1075 -4841.85 -165.116 -97.0454 -165.116 -4877.85 54.9136 -97.0454 54.9136 -4496.51 GPRESSURE: 1075 -4794.39 -156.919 -91.8826 -161.094 -4837.46 51.94 -93.0802 53.2355 -4452.63 ENERGY: 1075 2491.5106 3588.4208 5667.3853 12.7900 -88424.9657 1453.9629 0.0000 0.0000 0.0000 -75210.8960 0.0000 -75210.8960 -75210.8960 0.0000 -4738.7357 -4694.8245 329585.6008 -4738.7357 -4694.8245 LINE MINIMIZER BRACKET: DX 3.5525e-07 3.19725e-07 DU -0.00161737 1.45154e-05 DUDX -38.0612 -30.8353 -24.3207 PRESSURE: 1076 -4841.83 -165.115 -97.045 -165.115 -4877.84 54.9121 -97.045 54.9121 -4496.5 GPRESSURE: 1076 -4794.39 -156.916 -91.8836 -161.092 -4837.46 51.9391 -93.0815 53.234 -4452.63 ENERGY: 1076 2491.5048 3588.4200 5667.3855 12.7900 -88424.9557 1453.9594 0.0000 0.0000 0.0000 -75210.8960 0.0000 -75210.8960 -75210.8960 0.0000 -4738.7239 -4694.8256 329585.6008 -4738.7239 -4694.8256 LINE MINIMIZER REDUCING GRADIENT FROM 25238.3 TO 25.2383 PRESSURE: 1077 -4843.23 -162.997 -96.5284 -162.997 -4877.68 50.332 -96.5284 50.332 -4521.6 GPRESSURE: 1077 -4792.53 -158.904 -89.4601 -162.363 -4835.24 48.1001 -89.2015 49.0167 -4467.62 ENERGY: 1077 2493.0637 3587.8980 5666.8925 12.9266 -88442.9909 1460.5105 0.0000 0.0000 0.0000 -75221.6996 0.0000 -75221.6996 -75221.6996 0.0000 -4747.5020 -4698.4641 329585.6008 -4747.5020 -4698.4641 PRESSURE: 1078 -4850.78 -160.992 -95.8331 -160.992 -4884.35 45.4239 -95.8331 45.4239 -4553.64 GPRESSURE: 1078 -4790.26 -160.941 -86.9021 -163.707 -4833.26 44.1596 -85.1419 44.6755 -4483.25 ENERGY: 1078 2500.9936 3589.5454 5666.5030 13.1974 -88461.3592 1468.1632 0.0000 0.0000 0.0000 -75222.9567 0.0000 -75222.9567 -75222.9567 0.0000 -4762.9240 -4702.2565 329585.6008 -4762.9240 -4702.2565 PRESSURE: 1079 -4885.37 -157.503 -94.1976 -157.503 -4917.65 34.7444 -94.1976 34.7444 -4637.27 GPRESSURE: 1079 -4785.46 -165.334 -81.6121 -166.781 -4829.47 36.1266 -76.7531 35.8377 -4514.96 ENERGY: 1079 2536.0705 3599.3613 5666.0338 14.1423 -88499.0877 1487.0412 0.0000 0.0000 0.0000 -75196.4385 0.0000 -75196.4385 -75196.4385 0.0000 -4813.4276 -4709.9662 329585.6008 -4813.4276 -4709.9662 LINE MINIMIZER BRACKET: DX 0.000614923 0.00122985 DU -1.25712 26.5183 DUDX -9770.78 5815.76 37490.2 PRESSURE: 1080 -4847.25 -161.699 -96.0655 -161.699 -4881.07 47.2358 -96.0655 47.2358 -4541.03 GPRESSURE: 1080 -4791.12 -160.162 -87.8147 -163.179 -4833.94 45.5919 -86.6202 46.2504 -4477.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2497.3162 3588.6829 5666.6350 13.0816 -88454.5258 1465.1998 0.0000 0.0000 0.0000 -75223.6104 0.0000 -75223.6104 -75223.6104 0.0000 -4756.4490 -4700.8407 329585.6008 -4756.4490 -4700.8407 LINE MINIMIZER BRACKET: DX 0.000387429 0.000227493 DU -1.91078 0.653662 DUDX -9770.78 33.7563 5815.76 PRESSURE: 1081 -4846.74 -161.824 -96.1239 -161.824 -4880.67 47.5566 -96.1239 47.5566 -4538.99 GPRESSURE: 1081 -4791.28 -160.032 -87.9918 -163.095 -4834.13 45.8495 -86.891 46.5343 -4476.48 ENERGY: 1081 2496.7770 3588.5657 5666.6589 13.0637 -88453.3918 1464.7108 0.0000 0.0000 0.0000 -75223.6157 0.0000 -75223.6157 -75223.6157 0.0000 -4755.4658 -4700.6307 329585.6008 -4755.4658 -4700.6307 LINE MINIMIZER BRACKET: DX 0.000348686 3.87429e-05 DU -1.91615 0.00537223 DUDX -9770.78 -948.912 33.7563 PRESSURE: 1082 -4846.94 -161.758 -96.1114 -161.758 -4880.84 47.4074 -96.1114 47.4074 -4539.88 GPRESSURE: 1082 -4791.19 -160.076 -87.9276 -163.12 -4834.05 45.728 -86.785 46.4003 -4476.91 ENERGY: 1082 2497.0091 3588.6158 5666.6484 13.0714 -88453.8827 1464.9236 0.0000 0.0000 0.0000 -75223.6144 0.0000 -75223.6144 -75223.6144 0.0000 -4755.8872 -4700.7175 329585.6008 -4755.8872 -4700.7175 LINE MINIMIZER BRACKET: DX 0.000348686 1.69016e-05 DU -1.91615 0.00132562 DUDX -9770.78 -948.912 -520.153 PRESSURE: 1083 -4846.74 -161.824 -96.1239 -161.824 -4880.67 47.5566 -96.1239 47.5566 -4538.99 GPRESSURE: 1083 -4791.28 -160.032 -87.9918 -163.095 -4834.13 45.8495 -86.891 46.5343 -4476.48 ENERGY: 1083 2496.7770 3588.5657 5666.6589 13.0637 -88453.3918 1464.7108 0.0000 0.0000 0.0000 -75223.6157 0.0000 -75223.6157 -75223.6157 0.0000 -4755.4658 -4700.6307 329585.6008 -4755.4658 -4700.6307 LINE MINIMIZER REDUCING GRADIENT FROM 22582.7 TO 22.5827 PRESSURE: 1084 -4808.93 -162.314 -92.697 -162.314 -4850.04 48.2843 -92.697 48.2843 -4495.62 GPRESSURE: 1084 -4782.69 -162.469 -86.8739 -165.304 -4829.57 47.4311 -85.2643 46.9225 -4457.02 ENERGY: 1084 2490.1161 3587.5874 5666.2329 13.0776 -88460.5869 1469.3188 0.0000 0.0000 0.0000 -75234.2540 0.0000 -75234.2540 -75234.2540 0.0000 -4718.1959 -4689.7601 329585.6008 -4718.1959 -4689.7601 PRESSURE: 1085 -4777.07 -162.901 -89.293 -162.901 -4825.15 48.5475 -89.293 48.5475 -4458.16 GPRESSURE: 1085 -4774.19 -164.845 -85.7301 -167.483 -4825.01 48.8279 -83.5987 47.1228 -4437.85 ENERGY: 1085 2488.8364 3588.6997 5665.8868 13.1719 -88468.1572 1474.9283 0.0000 0.0000 0.0000 -75236.6341 0.0000 -75236.6341 -75236.6341 0.0000 -4686.7916 -4679.0168 329585.6008 -4686.7916 -4679.0168 PRESSURE: 1086 -4729.79 -164.376 -82.5481 -164.376 -4792.36 48.1162 -82.5481 48.1162 -4399.64 GPRESSURE: 1086 -4755.97 -169.443 -83.309 -171.779 -4815.68 51.5165 -80.1574 47.3708 -4399.03 ENERGY: 1086 2502.3806 3597.2021 5665.4242 13.5979 -88483.7996 1489.4009 0.0000 0.0000 0.0000 -75215.7938 0.0000 -75215.7938 -75215.7938 0.0000 -4640.5979 -4656.8952 329585.6008 -4640.5979 -4656.8952 LINE MINIMIZER BRACKET: DX 0.000654336 0.00130867 DU -2.38008 20.8402 DUDX -9858.75 2910.82 28715 PRESSURE: 1087 -4783.69 -162.757 -90.0586 -162.757 -4830.21 48.5135 -90.0586 48.5135 -4466.01 GPRESSURE: 1087 -4776.12 -164.32 -85.9991 -166.994 -4826.05 48.519 -83.9835 47.0788 -4442.14 ENERGY: 1087 2488.6565 3588.2717 5665.9569 13.1440 -88466.4731 1473.5921 0.0000 0.0000 0.0000 -75236.8517 0.0000 -75236.8517 -75236.8517 0.0000 -4693.3037 -4681.4354 329585.6008 -4693.3037 -4681.4354 LINE MINIMIZER BRACKET: DX 0.000508903 0.000145433 DU -2.59772 0.217639 DUDX -9858.75 67.6481 2910.82 PRESSURE: 1088 -4786.04 -162.709 -90.3091 -162.709 -4832.04 48.5245 -90.3091 48.5245 -4468.8 GPRESSURE: 1088 -4776.77 -164.137 -86.0739 -166.826 -4826.41 48.4379 -84.0996 47.0905 -4443.61 ENERGY: 1088 2488.6562 3588.1464 5665.9824 13.1352 -88465.8712 1473.1368 0.0000 0.0000 0.0000 -75236.8142 0.0000 -75236.8142 -75236.8142 0.0000 -4695.6305 -4682.2617 329585.6008 -4695.6305 -4682.2617 LINE MINIMIZER BRACKET: DX 5.08903e-05 0.000145433 DU -0.0375171 0.217639 DUDX -926.675 67.6481 2910.82 PRESSURE: 1089 -4783.92 -162.749 -90.0814 -162.749 -4830.39 48.512 -90.0814 48.512 -4466.28 GPRESSURE: 1089 -4776.19 -164.298 -86.0047 -166.974 -4826.08 48.5076 -83.9923 47.0773 -4442.27 ENERGY: 1089 2488.6550 3588.2586 5665.9595 13.1431 -88466.4096 1473.5463 0.0000 0.0000 0.0000 -75236.8470 0.0000 -75236.8470 -75236.8470 0.0000 -4693.5310 -4681.5141 329585.6008 -4693.5310 -4681.5141 LINE MINIMIZER BRACKET: DX 5.08903e-06 0.000145433 DU -0.00471739 0.217639 DUDX -31.815 67.6481 2910.82 PRESSURE: 1090 -4783.71 -162.756 -90.0612 -162.756 -4830.23 48.5142 -90.0612 48.5142 -4466.04 GPRESSURE: 1090 -4776.13 -164.318 -86 -166.992 -4826.05 48.5185 -83.9848 47.0794 -4442.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2488.6564 3588.2704 5665.9572 13.1439 -88466.4666 1473.5875 0.0000 0.0000 0.0000 -75236.8512 0.0000 -75236.8512 -75236.8512 0.0000 -4693.3263 -4681.4432 329585.6008 -4693.3263 -4681.4432 LINE MINIMIZER BRACKET: DX 5.08903e-07 0.000145433 DU -0.000544794 0.217639 DUDX 57.7012 67.6481 2910.82 PRESSURE: 1091 -4783.69 -162.757 -90.0586 -162.757 -4830.21 48.5135 -90.0586 48.5135 -4466.01 GPRESSURE: 1091 -4776.12 -164.32 -85.9991 -166.994 -4826.05 48.519 -83.9835 47.0788 -4442.14 ENERGY: 1091 2488.6565 3588.2717 5665.9569 13.1440 -88466.4731 1473.5921 0.0000 0.0000 0.0000 -75236.8517 0.0000 -75236.8517 -75236.8517 0.0000 -4693.3037 -4681.4354 329585.6008 -4693.3037 -4681.4354 LINE MINIMIZER REDUCING GRADIENT FROM 21992.6 TO 21.9926 PRESSURE: 1092 -4751.25 -157.936 -91.4503 -157.936 -4805.27 54.6898 -91.4503 54.6898 -4434.29 GPRESSURE: 1092 -4761.8 -158.528 -87.8442 -159.212 -4818.03 55.3945 -85.6903 53.3052 -4427.84 ENERGY: 1092 2485.3102 3587.7393 5665.2755 12.9284 -88477.7302 1479.7496 0.0000 0.0000 0.0000 -75246.7272 0.0000 -75246.7272 -75246.7272 0.0000 -4663.6043 -4669.2223 329585.6008 -4663.6043 -4669.2223 PRESSURE: 1093 -4724.41 -153.054 -92.5645 -153.054 -4786.25 60.8396 -92.5645 60.8396 -4408.4 GPRESSURE: 1093 -4747.28 -152.608 -89.4219 -151.3 -4810.14 62.5272 -87.139 59.7694 -4413.69 ENERGY: 1093 2487.5032 3588.9464 5664.6765 12.7838 -88489.3586 1486.9780 0.0000 0.0000 0.0000 -75248.4707 0.0000 -75248.4707 -75248.4707 0.0000 -4639.6885 -4657.0362 329585.6008 -4639.6885 -4657.0362 PRESSURE: 1094 -4687.25 -143.819 -94.6464 -143.819 -4765.79 72.7169 -94.6464 72.7169 -4373.56 GPRESSURE: 1094 -4717.29 -141.081 -92.3963 -135.748 -4794.49 77.2314 -89.8934 73.0812 -4385.22 ENERGY: 1094 2508.5162 3596.5908 5663.7255 12.7086 -88513.7238 1504.9961 0.0000 0.0000 0.0000 -75227.1866 0.0000 -75227.1866 -75227.1866 0.0000 -4608.8678 -4632.3299 329585.6008 -4608.8678 -4632.3299 LINE MINIMIZER BRACKET: DX 0.000639673 0.00127935 DU -1.74352 21.2841 DUDX -9251.11 3595.36 29777.5 PRESSURE: 1095 -4731.48 -154.448 -92.246 -154.448 -4791.02 59.0931 -92.246 59.0931 -4415.16 GPRESSURE: 1095 -4751.42 -154.305 -88.9681 -153.564 -4812.34 60.4702 -86.7267 57.9038 -4417.69 ENERGY: 1095 2486.3160 3588.4259 5664.8384 12.8177 -88485.9969 1484.8088 0.0000 0.0000 0.0000 -75248.7900 0.0000 -75248.7900 -75248.7900 0.0000 -4645.8861 -4660.4833 329585.6008 -4645.8861 -4660.4833 LINE MINIMIZER BRACKET: DX 0.000457751 0.000181922 DU -2.06281 0.319287 DUDX -9251.11 -71.3174 3595.36 PRESSURE: 1096 -4730.77 -154.304 -92.2891 -154.304 -4790.53 59.2596 -92.2891 59.2596 -4414.46 GPRESSURE: 1096 -4751.03 -154.132 -89.0223 -153.334 -4812.12 60.6668 -86.7788 58.0811 -4417.29 ENERGY: 1096 2486.4146 3588.4716 5664.8219 12.8141 -88486.3387 1485.0216 0.0000 0.0000 0.0000 -75248.7949 0.0000 -75248.7949 -75248.7949 0.0000 -4645.2536 -4660.1462 329585.6008 -4645.2536 -4660.1462 LINE MINIMIZER BRACKET: DX 1.81922e-05 0.00016373 DU -0.00489898 0.324186 DUDX -71.3174 294.885 3595.36 PRESSURE: 1097 -4730.93 -154.34 -92.2779 -154.34 -4790.66 59.2164 -92.2779 59.2164 -4414.63 GPRESSURE: 1097 -4751.11 -154.175 -89.0076 -153.392 -4812.18 60.6154 -86.7654 58.0346 -4417.38 ENERGY: 1097 2486.3884 3588.4595 5664.8262 12.8150 -88486.2395 1484.9659 0.0000 0.0000 0.0000 -75248.7844 0.0000 -75248.7844 -75248.7844 0.0000 -4645.4070 -4660.2231 329585.6008 -4645.4070 -4660.2231 LINE MINIMIZER BRACKET: DX 4.75438e-06 0.00016373 DU -0.010497 0.324186 DUDX 199.234 294.885 3595.36 PRESSURE: 1098 -4730.77 -154.304 -92.2891 -154.304 -4790.53 59.2596 -92.2891 59.2596 -4414.46 GPRESSURE: 1098 -4751.03 -154.132 -89.0223 -153.334 -4812.12 60.6668 -86.7788 58.0811 -4417.29 ENERGY: 1098 2486.4146 3588.4716 5664.8219 12.8141 -88486.3387 1485.0216 0.0000 0.0000 0.0000 -75248.7949 0.0000 -75248.7949 -75248.7949 0.0000 -4645.2536 -4660.1462 329585.6008 -4645.2536 -4660.1462 LINE MINIMIZER REDUCING GRADIENT FROM 24290.4 TO 24.2904 PRESSURE: 1099 -4735.56 -158.806 -87.4726 -158.806 -4800.74 57.1383 -87.4726 57.1383 -4426.34 GPRESSURE: 1099 -4747.16 -159.921 -82.5093 -158.547 -4814.95 58.931 -80.4423 56.0155 -4422.88 ENERGY: 1099 2489.0551 3590.3407 5664.0074 12.6624 -88508.9243 1493.8538 0.0000 0.0000 0.0000 -75259.0049 0.0000 -75259.0049 -75259.0049 0.0000 -4654.2142 -4661.6656 329585.6008 -4654.2142 -4661.6656 PRESSURE: 1100 -4746.43 -163.258 -82.4799 -163.258 -4817.47 54.5754 -82.4799 54.5754 -4444.48 GPRESSURE: 1100 -4743.01 -165.596 -75.8705 -163.623 -4817.87 57.0597 -73.9927 53.7954 -4428.43 TIMING: 1100 CPU: 161.582, 0.143816/step Wall: 161.582, 0.143816/step, 0.115852 hours remaining, 2578.562500 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 2497.2347 3594.3085 5663.3239 12.6831 -88531.7881 1503.8664 0.0000 0.0000 0.0000 -75260.3715 0.0000 -75260.3715 -75260.3715 0.0000 -4669.4596 -4663.1002 329585.6008 -4669.4596 -4663.1002 PRESSURE: 1101 -4786.28 -172.755 -71.9329 -172.755 -4870.46 48.2941 -71.9329 48.2941 -4499.53 GPRESSURE: 1101 -4733.56 -177.287 -62.1022 -174.11 -4823.9 53.1299 -60.6183 49.0919 -4439.29 ENERGY: 1101 2530.3182 3608.5590 5662.3641 13.2494 -88578.5482 1527.7516 0.0000 0.0000 0.0000 -75236.3058 0.0000 -75236.3058 -75236.3058 0.0000 -4718.7563 -4665.5804 329585.6008 -4718.7563 -4665.5804 LINE MINIMIZER BRACKET: DX 0.000599403 0.00119881 DU -1.36654 24.0656 DUDX -9698.36 5053.53 35210.2 PRESSURE: 1102 -4741.99 -161.756 -84.1863 -161.756 -4810.94 55.469 -84.1863 55.469 -4437.47 GPRESSURE: 1102 -4744.47 -163.68 -78.1461 -161.917 -4816.83 57.6781 -76.1977 54.538 -4426.47 ENERGY: 1102 2493.7897 3592.7041 5663.5444 12.6563 -88523.8498 1500.2787 0.0000 0.0000 0.0000 -75260.8766 0.0000 -75260.8766 -75260.8766 0.0000 -4663.4669 -4662.5874 329585.6008 -4663.4669 -4662.5874 LINE MINIMIZER BRACKET: DX 0.000392874 0.000206528 DU -1.8716 0.505061 DUDX -9698.36 -49.9201 5053.53 PRESSURE: 1103 -4742.43 -161.906 -84.0114 -161.906 -4811.59 55.3697 -84.0114 55.3697 -4438.14 GPRESSURE: 1103 -4744.35 -163.873 -77.9139 -162.088 -4816.95 57.6043 -75.9733 54.4526 -4426.67 ENERGY: 1103 2494.1045 3592.8533 5663.5216 12.6581 -88524.6590 1500.6309 0.0000 0.0000 0.0000 -75260.8906 0.0000 -75260.8906 -75260.8906 0.0000 -4664.0527 -4662.6596 329585.6008 -4664.0527 -4662.6596 LINE MINIMIZER BRACKET: DX 2.06528e-05 0.000185875 DU -0.0140927 0.519154 DUDX -49.9201 459.511 5053.53 PRESSURE: 1104 -4742.34 -161.887 -84.0519 -161.887 -4811.44 55.3792 -84.0519 55.3792 -4437.99 GPRESSURE: 1104 -4744.37 -163.846 -77.9656 -162.065 -4816.91 57.6081 -76.0239 54.4596 -4426.62 ENERGY: 1104 2494.0407 3592.8231 5663.5262 12.6577 -88524.4870 1500.5599 0.0000 0.0000 0.0000 -75260.8795 0.0000 -75260.8795 -75260.8795 0.0000 -4663.9235 -4662.6342 329585.6008 -4663.9235 -4662.6342 LINE MINIMIZER BRACKET: DX 4.15554e-06 0.000185875 DU -0.0111445 0.519154 DUDX 356.976 459.511 5053.53 PRESSURE: 1105 -4742.43 -161.906 -84.0114 -161.906 -4811.59 55.3697 -84.0114 55.3697 -4438.14 GPRESSURE: 1105 -4744.35 -163.873 -77.9139 -162.088 -4816.95 57.6043 -75.9733 54.4526 -4426.67 ENERGY: 1105 2494.1045 3592.8533 5663.5216 12.6581 -88524.6590 1500.6309 0.0000 0.0000 0.0000 -75260.8906 0.0000 -75260.8906 -75260.8906 0.0000 -4664.0527 -4662.6596 329585.6008 -4664.0527 -4662.6596 LINE MINIMIZER REDUCING GRADIENT FROM 24008 TO 24.008 PRESSURE: 1106 -4742.64 -160.922 -85.6109 -160.922 -4817.94 56.3875 -85.6109 56.3875 -4438.06 GPRESSURE: 1106 -4734.92 -165.026 -80.5169 -164.956 -4811.64 58.388 -79.5519 53.5558 -4423.41 ENERGY: 1106 2496.2790 3593.0849 5662.8582 12.7873 -88545.3253 1509.5589 0.0000 0.0000 0.0000 -75270.7569 0.0000 -75270.7569 -75270.7569 0.0000 -4666.2160 -4656.6561 329585.6008 -4666.2160 -4656.6561 PRESSURE: 1107 -4748.79 -160.048 -86.9888 -160.048 -4830.96 56.9895 -86.9888 56.9895 -4444.4 GPRESSURE: 1107 -4725.12 -166.265 -82.8935 -167.913 -4806.45 59.0177 -82.8601 52.501 -4420.09 ENERGY: 1107 2504.2109 3595.4010 5662.2880 13.0015 -88566.3010 1519.6662 0.0000 0.0000 0.0000 -75271.7335 0.0000 -75271.7335 -75271.7335 0.0000 -4674.7176 -4650.5535 329585.6008 -4674.7176 -4650.5535 PRESSURE: 1108 -4778.75 -158.808 -89.2915 -158.808 -4876.38 56.9504 -89.2915 56.9504 -4476.26 GPRESSURE: 1108 -4704.11 -169.204 -87.121 -174.273 -4795.83 59.7663 -88.898 49.953 -4413.09 ENERGY: 1108 2537.4270 3606.2879 5661.4284 13.6799 -88609.1710 1543.7153 0.0000 0.0000 0.0000 -75246.6325 0.0000 -75246.6325 -75246.6325 0.0000 -4710.4664 -4637.6797 329585.6008 -4710.4664 -4637.6797 LINE MINIMIZER BRACKET: DX 0.000596586 0.00119317 DU -0.976606 25.101 DUDX -9140.75 5850.19 36377.9 PRESSURE: 1109 -4745.64 -160.396 -86.4571 -160.396 -4825.08 56.775 -86.4571 56.775 -4441.16 GPRESSURE: 1109 -4728.95 -165.784 -81.9685 -166.769 -4808.47 58.7631 -81.5778 52.9027 -4421.39 ENERGY: 1109 2500.4260 3594.2480 5662.4996 12.9078 -88558.0545 1515.5728 0.0000 0.0000 0.0000 -75272.4002 0.0000 -75272.4002 -75272.4002 0.0000 -4670.6282 -4652.9367 329585.6008 -4670.6282 -4652.9367 LINE MINIMIZER BRACKET: DX 0.000363512 0.000233075 DU -1.64337 0.666759 DUDX -9140.75 -24.3078 5850.19 PRESSURE: 1110 -4745.93 -160.351 -86.5156 -160.351 -4825.66 56.7832 -86.5156 56.7832 -4441.46 GPRESSURE: 1110 -4728.58 -165.822 -82.0672 -166.872 -4808.3 58.7734 -81.7122 52.8477 -4421.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2500.7649 3594.3490 5662.4778 12.9166 -88558.8964 1515.9737 0.0000 0.0000 0.0000 -75272.4143 0.0000 -75272.4143 -75272.4143 0.0000 -4671.0166 -4652.7229 329585.6008 -4671.0166 -4652.7229 LINE MINIMIZER BRACKET: DX 2.33075e-05 0.000209767 DU -0.0141139 0.680873 DUDX -24.3078 562.027 5850.19 PRESSURE: 1111 -4745.87 -160.364 -86.4967 -160.364 -4825.52 56.7823 -86.4967 56.7823 -4441.39 GPRESSURE: 1111 -4728.68 -165.815 -82.0385 -166.85 -4808.35 58.772 -81.6749 52.8622 -4421.31 ENERGY: 1111 2500.6825 3594.3244 5662.4831 12.9145 -88558.6989 1515.8771 0.0000 0.0000 0.0000 -75272.4174 0.0000 -75272.4174 -75272.4174 0.0000 -4670.9283 -4652.7805 329585.6008 -4670.9283 -4652.7805 LINE MINIMIZER BRACKET: DX 1.76978e-05 5.60966e-06 DU -0.0171224 0.00300856 DUDX -24.3078 420.787 562.027 PRESSURE: 1112 -4745.84 -160.367 -86.4979 -160.367 -4825.46 56.7877 -86.4979 56.7877 -4441.35 GPRESSURE: 1112 -4728.73 -165.809 -82.0353 -166.836 -4808.37 58.7771 -81.6671 52.875 -4421.32 ENERGY: 1112 2500.6433 3594.3127 5662.4856 12.9135 -88558.6039 1515.8309 0.0000 0.0000 0.0000 -75272.4179 0.0000 -75272.4179 -75272.4179 0.0000 -4670.8855 -4652.8072 329585.6008 -4670.8855 -4652.8072 LINE MINIMIZER BRACKET: DX 1.50157e-05 2.68211e-06 DU -0.0176975 0.00057511 DUDX -24.3078 353.325 420.787 PRESSURE: 1113 -4745.82 -160.37 -86.4939 -160.37 -4825.42 56.7886 -86.4939 56.7886 -4441.34 GPRESSURE: 1113 -4728.75 -165.806 -82.0286 -166.827 -4808.38 58.778 -81.6578 52.8808 -4421.34 ENERGY: 1113 2500.6181 3594.3052 5662.4872 12.9128 -88558.5431 1515.8011 0.0000 0.0000 0.0000 -75272.4188 0.0000 -75272.4188 -75272.4188 0.0000 -4670.8588 -4652.8253 329585.6008 -4670.8588 -4652.8253 LINE MINIMIZER BRACKET: DX 1.32841e-05 1.73162e-06 DU -0.0185574 0.000859895 DUDX -24.3078 309.804 353.325 PRESSURE: 1114 -4745.8 -160.372 -86.489 -160.372 -4825.39 56.7877 -86.489 56.7877 -4441.32 GPRESSURE: 1114 -4728.78 -165.803 -82.0212 -166.82 -4808.39 58.7769 -81.6481 52.8836 -4421.34 ENERGY: 1114 2500.5988 3594.2994 5662.4884 12.9123 -88558.4944 1515.7782 0.0000 0.0000 0.0000 -75272.4173 0.0000 -75272.4173 -75272.4173 0.0000 -4670.8356 -4652.8367 329585.6008 -4670.8356 -4652.8367 LINE MINIMIZER BRACKET: DX 1.32841e-06 1.73162e-06 DU -0.00152726 0.000859895 DUDX 276.418 309.804 353.325 PRESSURE: 1115 -4745.82 -160.37 -86.4939 -160.37 -4825.42 56.7886 -86.4939 56.7886 -4441.34 GPRESSURE: 1115 -4728.75 -165.806 -82.0286 -166.827 -4808.38 58.778 -81.6578 52.8808 -4421.34 ENERGY: 1115 2500.6181 3594.3052 5662.4872 12.9128 -88558.5431 1515.8011 0.0000 0.0000 0.0000 -75272.4188 0.0000 -75272.4188 -75272.4188 0.0000 -4670.8588 -4652.8253 329585.6008 -4670.8588 -4652.8253 LINE MINIMIZER REDUCING GRADIENT FROM 20145.9 TO 20.1459 PRESSURE: 1116 -4730.55 -162.362 -83.4595 -162.362 -4811.91 58.5186 -83.4595 58.5186 -4423.97 GPRESSURE: 1116 -4727.43 -166.306 -81.2076 -167.186 -4801.13 60.9689 -81.2509 52.1663 -4415.85 ENERGY: 1116 2494.7007 3591.0941 5661.8680 12.9506 -88566.2375 1523.7675 0.0000 0.0000 0.0000 -75281.8566 0.0000 -75281.8566 -75281.8566 0.0000 -4655.4753 -4648.1378 329585.6008 -4655.4753 -4648.1378 PRESSURE: 1117 -4720.5 -164.474 -80.3483 -164.474 -4804.11 59.9256 -80.3483 59.9256 -4411.86 GPRESSURE: 1117 -4726.11 -166.91 -80.3709 -167.652 -4794.16 63.0732 -80.8235 51.3839 -4410.32 ENERGY: 1117 2492.9568 3589.7768 5661.3419 13.1084 -88574.2505 1532.6338 0.0000 0.0000 0.0000 -75284.4329 0.0000 -75284.4329 -75284.4329 0.0000 -4645.4901 -4643.5306 329585.6008 -4645.4901 -4643.5306 PRESSURE: 1118 -4715.7 -168.939 -74.1641 -168.939 -4803.63 61.8991 -74.1641 61.8991 -4403.85 GPRESSURE: 1118 -4723.1 -168.308 -78.9631 -168.741 -4779.03 67.1396 -80.2059 49.7376 -4399.52 ENERGY: 1118 2502.0019 3592.8207 5660.5687 13.7859 -88590.8000 1553.2257 0.0000 0.0000 0.0000 -75268.3972 0.0000 -75268.3972 -75268.3972 0.0000 -4641.0635 -4633.8856 329585.6008 -4641.0635 -4633.8856 LINE MINIMIZER BRACKET: DX 0.000645188 0.00129038 DU -2.57629 16.0357 DUDX -9357.68 1479.97 23391.5 PRESSURE: 1119 -4721.5 -164.15 -80.7701 -164.15 -4804.84 59.7603 -80.7701 59.7603 -4413.17 GPRESSURE: 1119 -4726.24 -166.792 -80.4838 -167.553 -4795.1 62.8009 -80.8788 51.4971 -4411.05 ENERGY: 1119 2492.9487 3589.8442 5661.4075 13.0800 -88573.1295 1531.3811 0.0000 0.0000 0.0000 -75284.4679 0.0000 -75284.4679 -75284.4679 0.0000 -4646.5034 -4644.1270 329585.6008 -4646.5034 -4644.1270 LINE MINIMIZER BRACKET: DX 0.000557955 8.72328e-05 DU -2.61135 0.0350524 DUDX -9357.68 11.1251 1479.97 LINE MINIMIZER REDUCING GRADIENT FROM 21492.1 TO 21.4921 PRESSURE: 1120 -4718.59 -168.834 -75.1796 -168.834 -4808 57.345 -75.1796 57.345 -4417.21 GPRESSURE: 1120 -4727.53 -169.276 -75.1377 -169.523 -4798.67 62.1703 -75.7418 48.9606 -4415.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2488.8510 3587.4579 5660.7627 13.0653 -88583.6419 1539.8904 0.0000 0.0000 0.0000 -75293.6146 0.0000 -75293.6146 -75293.6146 0.0000 -4647.9338 -4647.3634 329585.6008 -4647.9338 -4647.3634 PRESSURE: 1121 -4721.04 -173.336 -69.546 -173.336 -4816.9 54.9894 -69.546 54.9894 -4427.03 GPRESSURE: 1121 -4728.85 -171.599 -69.8981 -171.293 -4802.24 61.8292 -70.7057 46.6899 -4420.93 ENERGY: 1121 2490.3499 3587.0917 5660.2197 13.1803 -88594.1719 1549.2135 0.0000 0.0000 0.0000 -75294.1167 0.0000 -75294.1167 -75294.1167 0.0000 -4654.9910 -4650.6703 329585.6008 -4654.9910 -4650.6703 PRESSURE: 1122 -4742.72 -181.789 -58.508 -181.789 -4852.84 49.8528 -58.508 49.8528 -4464.29 GPRESSURE: 1122 -4732.16 -175.707 -60.1101 -174.232 -4810.28 61.3872 -61.2884 42.3329 -4431.81 ENERGY: 1122 2510.2159 3592.4080 5659.4415 13.8134 -88615.9170 1570.4240 0.0000 0.0000 0.0000 -75269.6142 0.0000 -75269.6142 -75269.6142 0.0000 -4686.6181 -4658.0844 329585.6008 -4686.6181 -4658.0844 LINE MINIMIZER BRACKET: DX 0.000618762 0.00123752 DU -0.502055 24.5025 DUDX -7802.48 5949.44 33732.6 PRESSURE: 1123 -4719.32 -171.311 -72.048 -171.311 -4812.27 56.0664 -72.048 56.0664 -4422.04 GPRESSURE: 1123 -4728.29 -170.535 -72.2075 -170.471 -4800.66 61.9943 -72.9282 47.7067 -4418.74 ENERGY: 1123 2489.0001 3587.0041 5660.4460 13.1135 -88589.5509 1545.0093 0.0000 0.0000 0.0000 -75294.9778 0.0000 -75294.9778 -75294.9778 0.0000 -4651.2111 -4649.2279 329585.6008 -4651.2111 -4649.2279 LINE MINIMIZER BRACKET: DX 0.000346511 0.000272251 DU -1.36319 0.861138 DUDX -7802.48 -110.691 5949.44 PRESSURE: 1124 -4719.43 -171.498 -71.7846 -171.498 -4812.68 55.9628 -71.7846 55.9628 -4422.45 GPRESSURE: 1124 -4728.33 -170.625 -71.9621 -170.538 -4800.82 61.9816 -72.6918 47.6085 -4418.91 ENERGY: 1124 2489.0862 3586.9953 5660.4225 13.1190 -88589.9968 1545.4225 0.0000 0.0000 0.0000 -75294.9512 0.0000 -75294.9512 -75294.9512 0.0000 -4651.5213 -4649.3526 329585.6008 -4651.5213 -4649.3526 LINE MINIMIZER BRACKET: DX 0.000346511 2.72251e-05 DU -1.36319 0.0266113 DUDX -7802.48 -110.691 494.672 PRESSURE: 1125 -4719.33 -171.33 -72.0242 -171.33 -4812.31 56.0565 -72.0242 56.0565 -4422.08 GPRESSURE: 1125 -4728.29 -170.544 -72.1854 -170.478 -4800.67 61.9935 -72.9065 47.6976 -4418.76 ENERGY: 1125 2489.0082 3587.0031 5660.4437 13.1141 -88589.5935 1545.0506 0.0000 0.0000 0.0000 -75294.9739 0.0000 -75294.9739 -75294.9739 0.0000 -4651.2393 -4649.2380 329585.6008 -4651.2393 -4649.2380 LINE MINIMIZER BRACKET: DX 0.000346511 2.72251e-06 DU -1.36319 0.00391175 DUDX -7802.48 -110.691 -50.177 PRESSURE: 1126 -4719.32 -171.311 -72.048 -171.311 -4812.27 56.0664 -72.048 56.0664 -4422.04 GPRESSURE: 1126 -4728.29 -170.535 -72.2075 -170.471 -4800.66 61.9943 -72.9282 47.7067 -4418.74 ENERGY: 1126 2489.0001 3587.0041 5660.4460 13.1135 -88589.5509 1545.0093 0.0000 0.0000 0.0000 -75294.9778 0.0000 -75294.9778 -75294.9778 0.0000 -4651.2111 -4649.2279 329585.6008 -4651.2111 -4649.2279 LINE MINIMIZER REDUCING GRADIENT FROM 20410.6 TO 20.4106 PRESSURE: 1127 -4736.92 -166.199 -79.1255 -166.199 -4824.47 57.7385 -79.1255 57.7385 -4436.86 GPRESSURE: 1127 -4727.4 -166.191 -79.0803 -166.413 -4797.78 65.1672 -79.2163 50.3675 -4417.75 ENERGY: 1127 2493.2763 3586.5399 5659.8495 13.0905 -88609.6793 1552.9663 0.0000 0.0000 0.0000 -75303.9566 0.0000 -75303.9566 -75303.9566 0.0000 -4666.0828 -4647.6421 329585.6008 -4666.0828 -4647.6421 PRESSURE: 1128 -4760.17 -160.754 -86.2889 -160.754 -4842.46 59.2629 -86.2889 59.2629 -4457.29 GPRESSURE: 1128 -4726.95 -161.565 -86.0938 -162.064 -4795.23 68.43 -85.6767 53.0974 -4417.22 ENERGY: 1128 2502.6442 3587.8167 5659.3309 13.1392 -88630.1286 1561.6621 0.0000 0.0000 0.0000 -75305.5356 0.0000 -75305.5356 -75305.5356 0.0000 -4686.6408 -4646.4662 329585.6008 -4686.6408 -4646.4662 PRESSURE: 1129 -4822.45 -149.697 -100.735 -149.697 -4894.97 61.5707 -100.735 61.5707 -4514.69 GPRESSURE: 1129 -4726.12 -152.345 -100.484 -153.342 -4790.26 74.8695 -98.9721 58.4165 -4417.21 ENERGY: 1129 2536.7727 3595.5764 5658.5267 13.4452 -88671.3936 1581.3605 0.0000 0.0000 0.0000 -75285.7120 0.0000 -75285.7120 -75285.7120 0.0000 -4744.0366 -4644.5310 329585.6008 -4744.0366 -4644.5310 LINE MINIMIZER BRACKET: DX 0.000629876 0.00125975 DU -1.57894 19.8236 DUDX -8429.58 3607.15 27932 PRESSURE: 1130 -4752.75 -162.379 -84.2012 -162.379 -4836.55 58.7944 -84.2012 58.7944 -4450.76 GPRESSURE: 1130 -4727.07 -162.943 -84.0438 -163.362 -4795.95 67.4257 -83.7923 52.2485 -4417.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2499.3499 3587.2593 5659.4758 13.1175 -88624.0900 1559.0188 0.0000 0.0000 0.0000 -75305.8688 0.0000 -75305.8688 -75305.8688 0.0000 -4680.0181 -4646.8057 329585.6008 -4680.0181 -4646.8057 LINE MINIMIZER BRACKET: DX 0.000444065 0.000185811 DU -1.9122 0.333262 DUDX -8429.58 49.3486 3607.15 PRESSURE: 1131 -4751.04 -162.772 -83.7034 -162.772 -4835.22 58.6942 -83.7034 58.6942 -4449.24 GPRESSURE: 1131 -4727.09 -163.276 -83.5548 -163.68 -4796.14 67.1996 -83.3419 52.0603 -4417.42 ENERGY: 1131 2498.6284 3587.1484 5659.5114 13.1132 -88622.6436 1558.3968 0.0000 0.0000 0.0000 -75305.8454 0.0000 -75305.8454 -75305.8454 0.0000 -4678.4997 -4646.8827 329585.6008 -4678.4997 -4646.8827 LINE MINIMIZER BRACKET: DX 4.44065e-05 0.000185811 DU -0.023482 0.333262 DUDX -799.815 49.3486 3607.15 PRESSURE: 1132 -4752.57 -162.42 -84.1457 -162.42 -4836.41 58.7828 -84.1457 58.7828 -4450.6 GPRESSURE: 1132 -4727.07 -162.979 -83.9887 -163.396 -4795.97 67.4016 -83.7419 52.2283 -4417.41 ENERGY: 1132 2499.2766 3587.2478 5659.4793 13.1171 -88623.9442 1558.9564 0.0000 0.0000 0.0000 -75305.8671 0.0000 -75305.8671 -75305.8671 0.0000 -4679.8637 -4646.8124 329585.6008 -4679.8637 -4646.8124 LINE MINIMIZER BRACKET: DX 4.44065e-06 0.000185811 DU -0.00178589 0.333262 DUDX -35.451 49.3486 3607.15 PRESSURE: 1133 -4752.74 -162.381 -84.1928 -162.381 -4836.53 58.7932 -84.1928 58.7932 -4450.74 GPRESSURE: 1133 -4727.07 -162.945 -84.0353 -163.363 -4795.95 67.4233 -83.7841 52.2465 -4417.41 ENERGY: 1133 2499.3425 3587.2581 5659.4761 13.1175 -88624.0768 1559.0125 0.0000 0.0000 0.0000 -75305.8700 0.0000 -75305.8700 -75305.8700 0.0000 -4680.0042 -4646.8082 329585.6008 -4680.0042 -4646.8082 LINE MINIMIZER BRACKET: DX 3.99658e-06 4.44065e-07 DU -0.00296786 0.00118197 DUDX -35.451 40.8365 49.3486 PRESSURE: 1134 -4752.72 -162.383 -84.1872 -162.383 -4836.52 58.7931 -84.1872 58.7931 -4450.73 GPRESSURE: 1134 -4727.07 -162.946 -84.03 -163.364 -4795.95 67.4219 -83.779 52.2455 -4417.41 ENERGY: 1134 2499.3359 3587.2571 5659.4765 13.1174 -88624.0627 1559.0069 0.0000 0.0000 0.0000 -75305.8689 0.0000 -75305.8689 -75305.8689 0.0000 -4679.9892 -4646.8077 329585.6008 -4679.9892 -4646.8077 LINE MINIMIZER BRACKET: DX 3.99658e-07 4.44065e-07 DU -0.00111522 0.00118197 DUDX 33.2164 40.8365 49.3486 PRESSURE: 1135 -4752.74 -162.381 -84.1928 -162.381 -4836.53 58.7932 -84.1928 58.7932 -4450.74 GPRESSURE: 1135 -4727.07 -162.945 -84.0353 -163.363 -4795.95 67.4233 -83.7841 52.2465 -4417.41 ENERGY: 1135 2499.3425 3587.2581 5659.4761 13.1175 -88624.0768 1559.0125 0.0000 0.0000 0.0000 -75305.8700 0.0000 -75305.8700 -75305.8700 0.0000 -4680.0042 -4646.8082 329585.6008 -4680.0042 -4646.8082 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 25950.1 TO 25.9501 PRESSURE: 1136 -4670.78 -209.874 -54.9801 -209.874 -4787.66 16.9458 -54.9801 16.9458 -4403.1 GPRESSURE: 1136 -4730.03 -214.19 -60.7459 -207.738 -4822.02 17.1109 -52.1486 15.4227 -4429.03 ENERGY: 1136 2678.9648 3629.0478 5660.6378 13.4132 -88634.4273 1548.6868 0.0000 0.0000 0.0000 -75103.6768 0.0000 -75103.6768 -75103.6768 0.0000 -4620.5137 -4660.3595 329585.6008 -4620.5137 -4660.3595 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 202.193 DUDX -25950.1 -25950.1 124563 PRESSURE: 1137 -4732.79 -171.185 -79.004 -171.185 -4822.92 51.6691 -79.004 51.6691 -4432.99 GPRESSURE: 1137 -4724.2 -172.283 -79.4875 -171.601 -4797.59 58.6304 -77.7556 45.8318 -4413.06 ENERGY: 1137 2494.9788 3586.8840 5659.3909 12.8370 -88625.8459 1556.7245 0.0000 0.0000 0.0000 -75315.0308 0.0000 -75315.0308 -75315.0308 0.0000 -4662.8981 -4644.9519 329585.6008 -4662.8981 -4644.9519 LINE MINIMIZER BRACKET: DX 0.000705659 0.00339034 DU -9.16078 211.354 DUDX -25950.1 13.1982 124563 LINE MINIMIZER REDUCING GRADIENT FROM 20082.7 TO 20.0827 PRESSURE: 1138 -4710.88 -168.056 -85.4475 -168.056 -4803.27 52.7007 -85.4475 52.7007 -4414.86 GPRESSURE: 1138 -4715.92 -169.029 -86.1561 -168.397 -4792.21 58.4148 -84.3324 48.2872 -4411.02 ENERGY: 1138 2492.8907 3586.2521 5659.3224 12.7024 -88629.4855 1554.6428 0.0000 0.0000 0.0000 -75323.6751 0.0000 -75323.6751 -75323.6751 0.0000 -4643.0045 -4639.7182 329585.6008 -4643.0045 -4639.7182 PRESSURE: 1139 -4689.86 -164.849 -91.7867 -164.849 -4784.75 53.7779 -91.7867 53.7779 -4397.9 GPRESSURE: 1139 -4707.83 -165.697 -92.7373 -165.11 -4787.26 58.2446 -90.8302 50.7888 -4409.36 ENERGY: 1139 2494.1922 3587.0719 5659.3146 12.6644 -88633.1609 1552.7802 0.0000 0.0000 0.0000 -75327.1375 0.0000 -75327.1375 -75327.1375 0.0000 -4624.1699 -4634.8181 329585.6008 -4624.1699 -4634.8181 PRESSURE: 1140 -4650.8 -158.373 -104.441 -158.373 -4750.83 56.1387 -104.441 56.1387 -4367.4 GPRESSURE: 1140 -4692.51 -158.974 -105.939 -158.434 -4778.48 58.1137 -103.885 55.9902 -4407.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2506.9625 3593.0691 5659.4816 12.8739 -88640.6050 1549.6950 0.0000 0.0000 0.0000 -75318.5229 0.0000 -75318.5229 -75318.5229 0.0000 -4589.6774 -4626.0315 329585.6008 -4589.6774 -4626.0315 LINE MINIMIZER BRACKET: DX 0.000561816 0.00112363 DU -3.46241 8.61463 DUDX -10821.8 -1569.71 16908.3 PRESSURE: 1141 -4685.76 -164.223 -93.0518 -164.223 -4781.16 54.0083 -93.0518 54.0083 -4394.63 GPRESSURE: 1141 -4706.24 -165.046 -94.0538 -164.465 -4786.31 58.2254 -92.1306 51.3044 -4409.05 ENERGY: 1141 2494.8592 3587.4102 5659.3204 12.6683 -88633.8890 1552.4336 0.0000 0.0000 0.0000 -75327.1974 0.0000 -75327.1974 -75327.1974 0.0000 -4620.5173 -4633.8663 329585.6008 -4620.5173 -4633.8663 LINE MINIMIZER BRACKET: DX 0.000112363 0.00101127 DU -0.0598575 8.67448 DUDX -1569.71 279.631 16908.3 PRESSURE: 1142 -4686.46 -164.329 -92.8379 -164.329 -4781.78 53.9696 -92.8379 53.9696 -4395.2 GPRESSURE: 1142 -4706.51 -165.157 -93.8308 -164.575 -4786.48 58.2297 -91.9107 51.217 -4409.11 ENERGY: 1142 2494.7348 3587.3478 5659.3192 12.6674 -88633.7664 1552.4926 0.0000 0.0000 0.0000 -75327.2047 0.0000 -75327.2047 -75327.2047 0.0000 -4621.1462 -4634.0322 329585.6008 -4621.1462 -4634.0322 LINE MINIMIZER BRACKET: DX 9.3024e-05 1.93392e-05 DU -0.0671541 0.00729655 DUDX -1569.71 -38.6444 279.631 PRESSURE: 1143 -4686.4 -164.317 -92.8587 -164.317 -4781.71 53.9743 -92.8587 53.9743 -4395.14 GPRESSURE: 1143 -4706.48 -165.144 -93.8525 -164.563 -4786.45 58.2299 -91.9321 51.2265 -4409.11 ENERGY: 1143 2494.7470 3587.3540 5659.3193 12.6675 -88633.7784 1552.4867 0.0000 0.0000 0.0000 -75327.2040 0.0000 -75327.2040 -75327.2040 0.0000 -4621.0830 -4634.0155 329585.6008 -4621.0830 -4634.0155 LINE MINIMIZER BRACKET: DX 9.3024e-05 1.93392e-06 DU -0.0671541 0.000697112 DUDX -1569.71 -38.6444 -6.82238 PRESSURE: 1144 -4686.46 -164.329 -92.8379 -164.329 -4781.78 53.9696 -92.8379 53.9696 -4395.2 GPRESSURE: 1144 -4706.51 -165.157 -93.8308 -164.575 -4786.48 58.2297 -91.9107 51.217 -4409.11 ENERGY: 1144 2494.7348 3587.3478 5659.3192 12.6674 -88633.7664 1552.4926 0.0000 0.0000 0.0000 -75327.2047 0.0000 -75327.2047 -75327.2047 0.0000 -4621.1462 -4634.0322 329585.6008 -4621.1462 -4634.0322 LINE MINIMIZER REDUCING GRADIENT FROM 24689 TO 24.689 PRESSURE: 1145 -4687.21 -165.641 -91.9534 -165.641 -4778.96 52.8923 -91.9534 52.8923 -4387.49 GPRESSURE: 1145 -4710.49 -165.769 -91.6351 -164.797 -4790.55 56.7191 -89.4 52.155 -4405.23 ENERGY: 1145 2493.5573 3588.5918 5659.1972 12.5692 -88641.3462 1551.4553 0.0000 0.0000 0.0000 -75335.9754 0.0000 -75335.9754 -75335.9754 0.0000 -4617.8851 -4635.4241 329585.6008 -4617.8851 -4635.4241 PRESSURE: 1146 -4688.77 -166.925 -91.0438 -166.925 -4777.02 51.8189 -91.0438 51.8189 -4380.73 GPRESSURE: 1146 -4714.45 -166.35 -89.4159 -164.993 -4794.68 55.1988 -86.8544 53.0919 -4401.38 ENERGY: 1146 2494.7419 3590.8880 5659.1117 12.5134 -88648.9160 1550.7033 0.0000 0.0000 0.0000 -75340.9578 0.0000 -75340.9578 -75340.9578 0.0000 -4615.5046 -4636.8366 329585.6008 -4615.5046 -4636.8366 PRESSURE: 1147 -4694.62 -169.529 -89.1488 -169.529 -4775.92 49.6766 -89.1488 49.6766 -4370.35 GPRESSURE: 1147 -4722.61 -167.553 -84.9234 -165.428 -4803.21 52.107 -81.6665 54.9424 -4394.14 ENERGY: 1147 2504.1928 3598.6352 5659.0497 12.5272 -88664.2181 1550.0308 0.0000 0.0000 0.0000 -75339.7823 0.0000 -75339.7823 -75339.7823 0.0000 -4613.6341 -4639.9880 329585.6008 -4613.6341 -4639.9880 LINE MINIMIZER BRACKET: DX 0.000431481 0.000862962 DU -4.98239 1.17555 DUDX -15975.6 -7281.23 10056.4 PRESSURE: 1148 -4690.79 -168.03 -90.2415 -168.03 -4776.18 50.9627 -90.2415 50.9627 -4375.87 GPRESSURE: 1148 -4717.84 -166.864 -87.5164 -165.185 -4798.3 53.9534 -84.6683 53.9211 -4398.28 ENERGY: 1148 2497.5719 3593.6385 5659.0679 12.4990 -88655.3609 1550.2865 0.0000 0.0000 0.0000 -75342.2970 0.0000 -75342.2970 -75342.2970 0.0000 -4614.2759 -4638.1391 329585.6008 -4614.2759 -4638.1391 LINE MINIMIZER BRACKET: DX 0.000363479 0.000499483 DU -1.33923 2.51478 DUDX -7281.23 29.0859 10056.4 PRESSURE: 1149 -4690.58 -167.917 -90.3282 -167.917 -4776.24 51.0515 -90.3282 51.0515 -4376.31 GPRESSURE: 1149 -4717.52 -166.81 -87.713 -165.163 -4797.94 54.0826 -84.8935 53.8419 -4398.57 ENERGY: 1149 2497.2135 3593.3299 5659.0711 12.4991 -88654.7200 1550.3194 0.0000 0.0000 0.0000 -75342.2869 0.0000 -75342.2869 -75342.2869 0.0000 -4614.3742 -4638.0116 329585.6008 -4614.3742 -4638.0116 LINE MINIMIZER BRACKET: DX 3.63479e-05 0.000499483 DU -0.010096 2.51478 DUDX -701.409 29.0859 10056.4 PRESSURE: 1150 -4690.76 -168.018 -90.2464 -168.018 -4776.18 50.9661 -90.2464 50.9661 -4375.91 GPRESSURE: 1150 -4717.81 -166.858 -87.5326 -165.182 -4798.26 53.9613 -84.6867 53.9077 -4398.3 TIMING: 1150 CPU: 168.736, 0.143081/step Wall: 168.736, 0.143081/step, 0.113272 hours remaining, 2578.531250 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 2497.5353 3593.6073 5659.0682 12.4990 -88655.2943 1550.2897 0.0000 0.0000 0.0000 -75342.2947 0.0000 -75342.2947 -75342.2947 0.0000 -4614.2826 -4638.1234 329585.6008 -4614.2826 -4638.1234 LINE MINIMIZER BRACKET: DX 3.63479e-06 0.000499483 DU -0.00233061 2.51478 DUDX -43.9462 29.0859 10056.4 PRESSURE: 1151 -4690.78 -168.029 -90.2418 -168.029 -4776.18 50.9639 -90.2418 50.9639 -4375.87 GPRESSURE: 1151 -4717.84 -166.863 -87.5177 -165.184 -4798.29 53.955 -84.6699 53.9204 -4398.28 ENERGY: 1151 2497.5683 3593.6354 5659.0679 12.4990 -88655.3540 1550.2869 0.0000 0.0000 0.0000 -75342.2966 0.0000 -75342.2966 -75342.2966 0.0000 -4614.2764 -4638.1373 329585.6008 -4614.2764 -4638.1373 LINE MINIMIZER BRACKET: DX 3.63479e-07 0.000499483 DU -0.000429157 2.51478 DUDX 21.7807 29.0859 10056.4 PRESSURE: 1152 -4690.79 -168.03 -90.2415 -168.03 -4776.18 50.9627 -90.2415 50.9627 -4375.87 GPRESSURE: 1152 -4717.84 -166.864 -87.5164 -165.185 -4798.3 53.9534 -84.6683 53.9211 -4398.28 ENERGY: 1152 2497.5719 3593.6385 5659.0679 12.4990 -88655.3609 1550.2865 0.0000 0.0000 0.0000 -75342.2970 0.0000 -75342.2970 -75342.2970 0.0000 -4614.2759 -4638.1391 329585.6008 -4614.2759 -4638.1391 LINE MINIMIZER REDUCING GRADIENT FROM 26711.2 TO 26.7112 PRESSURE: 1153 -4691.35 -162.033 -94.798 -162.033 -4771.89 51.1121 -94.798 51.1121 -4383.31 GPRESSURE: 1153 -4715.06 -160.919 -91.8731 -158.207 -4794.63 53.5465 -88.1894 54.1929 -4399.86 ENERGY: 1153 2495.9935 3594.4700 5658.9223 12.4329 -88662.1227 1549.1156 0.0000 0.0000 0.0000 -75351.1884 0.0000 -75351.1884 -75351.1884 0.0000 -4615.5160 -4636.5154 329585.6008 -4615.5160 -4636.5154 PRESSURE: 1154 -4692.82 -156.073 -99.2796 -156.073 -4768.64 51.2387 -99.2796 51.2387 -4392.03 GPRESSURE: 1154 -4712.18 -155.003 -96.1727 -151.256 -4790.97 53.1229 -91.6495 54.4454 -4401.67 ENERGY: 1154 2496.7839 3596.0943 5658.8053 12.3903 -88668.9466 1548.2580 0.0000 0.0000 0.0000 -75356.6148 0.0000 -75356.6148 -75356.6148 0.0000 -4617.8305 -4634.9396 329585.6008 -4617.8305 -4634.9396 PRESSURE: 1155 -4698.32 -144.261 -108.106 -144.261 -4765.32 51.3709 -108.106 51.3709 -4412.97 GPRESSURE: 1155 -4705.98 -143.254 -104.678 -137.441 -4783.7 52.1641 -98.4791 54.8372 -4405.71 ENERGY: 1155 2505.4825 3601.7202 5658.6574 12.3765 -88682.6361 1547.4599 0.0000 0.0000 0.0000 -75356.9396 0.0000 -75356.9396 -75356.9396 0.0000 -4625.5376 -4631.8005 329585.6008 -4625.5376 -4631.8005 PRESSURE: 1156 -4719.8 -120.787 -125.618 -120.787 -4770.75 51.0938 -125.618 51.0938 -4469.24 GPRESSURE: 1156 -4691.99 -119.796 -121.809 -109.847 -4768.87 49.7067 -112.204 55.0714 -4415.88 ENERGY: 1156 2551.4515 3622.4737 5658.7047 12.6420 -88710.0605 1549.3945 0.0000 0.0000 0.0000 -75315.3941 0.0000 -75315.3941 -75315.3941 0.0000 -4653.2637 -4625.5793 329585.6008 -4653.2637 -4625.5793 LINE MINIMIZER BRACKET: DX 0.000796123 0.00159225 DU -0.32478 41.5455 DUDX -9118.53 8452.02 43586.2 PRESSURE: 1157 -4695.19 -149.887 -103.874 -149.887 -4766.36 51.3489 -103.874 51.3489 -4402.38 GPRESSURE: 1157 -4708.94 -148.856 -100.591 -144.028 -4787.14 52.663 -95.1919 54.6899 -4403.69 ENERGY: 1157 2500.1485 3598.6415 5658.7137 12.3711 -88676.0678 1547.6900 0.0000 0.0000 0.0000 -75358.5030 0.0000 -75358.5030 -75358.5030 0.0000 -4621.3103 -4633.2576 329585.6008 -4621.3103 -4633.2576 LINE MINIMIZER BRACKET: DX 0.00041639 0.000379733 DU -1.88819 1.56341 DUDX -9118.53 72.9037 8452.02 PRESSURE: 1158 -4694.92 -150.501 -103.413 -150.501 -4766.56 51.3317 -103.413 51.3317 -4401.32 GPRESSURE: 1158 -4709.28 -149.467 -100.148 -144.747 -4787.55 52.7033 -94.8355 54.6588 -4403.52 ENERGY: 1158 2499.6952 3598.3477 5658.7214 12.3719 -88675.3753 1547.7318 0.0000 0.0000 0.0000 -75358.5073 0.0000 -75358.5073 -75358.5073 0.0000 -4620.9356 -4633.4501 329585.6008 -4620.9356 -4633.4501 LINE MINIMIZER BRACKET: DX 0.000374751 4.1639e-05 DU -1.89247 0.00428114 DUDX -9118.53 -846.052 72.9037 PRESSURE: 1159 -4695.04 -150.23 -103.617 -150.23 -4766.47 51.3456 -103.617 51.3456 -4401.79 GPRESSURE: 1159 -4709.13 -149.198 -100.344 -144.43 -4787.37 52.6922 -94.9926 54.6789 -4403.59 ENERGY: 1159 2499.8941 3598.4776 5658.7179 12.3715 -88675.6839 1547.7127 0.0000 0.0000 0.0000 -75358.5100 0.0000 -75358.5100 -75358.5100 0.0000 -4621.1011 -4633.3640 329585.6008 -4621.1011 -4633.3640 LINE MINIMIZER BRACKET: DX 1.85636e-05 2.30754e-05 DU -0.00269863 0.00697977 DUDX -846.052 -436.317 72.9037 PRESSURE: 1160 -4695.09 -150.133 -103.69 -150.133 -4766.44 51.3471 -103.69 51.3471 -4401.97 GPRESSURE: 1160 -4709.07 -149.102 -100.415 -144.316 -4787.3 52.6842 -95.0494 54.6826 -4403.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2499.9684 3598.5257 5658.7167 12.3714 -88675.7986 1547.7059 0.0000 0.0000 0.0000 -75358.5105 0.0000 -75358.5105 -75358.5105 0.0000 -4621.1640 -4633.3341 329585.6008 -4621.1640 -4633.3341 LINE MINIMIZER BRACKET: DX 6.81395e-06 1.62615e-05 DU -0.000548921 0.00752869 DUDX -436.317 -285.952 72.9037 PRESSURE: 1161 -4695.1 -150.085 -103.722 -150.085 -4766.42 51.3481 -103.722 51.3481 -4402.04 GPRESSURE: 1161 -4709.04 -149.054 -100.446 -144.26 -4787.27 52.6808 -95.0734 54.6844 -4403.64 ENERGY: 1161 2500.0025 3598.5477 5658.7161 12.3713 -88675.8482 1547.7028 0.0000 0.0000 0.0000 -75358.5077 0.0000 -75358.5077 -75358.5077 0.0000 -4621.1898 -4633.3174 329585.6008 -4621.1898 -4633.3174 LINE MINIMIZER BRACKET: DX 6.81395e-06 3.10443e-06 DU -0.000548921 0.00279507 DUDX -436.317 -285.952 -217.451 PRESSURE: 1162 -4695.09 -150.133 -103.69 -150.133 -4766.44 51.3471 -103.69 51.3471 -4401.97 GPRESSURE: 1162 -4709.07 -149.102 -100.415 -144.316 -4787.3 52.6842 -95.0494 54.6826 -4403.63 ENERGY: 1162 2499.9684 3598.5257 5658.7167 12.3714 -88675.7986 1547.7059 0.0000 0.0000 0.0000 -75358.5105 0.0000 -75358.5105 -75358.5105 0.0000 -4621.1640 -4633.3341 329585.6008 -4621.1640 -4633.3341 LINE MINIMIZER REDUCING GRADIENT FROM 28812.6 TO 28.8126 PRESSURE: 1163 -4707.45 -155.591 -102.818 -155.591 -4773.29 49.6548 -102.818 49.6548 -4385.25 GPRESSURE: 1163 -4717.9 -156.575 -101.11 -153.349 -4793.63 49.0056 -96.4627 52.0258 -4389.84 ENERGY: 1163 2497.1907 3596.1404 5658.6148 12.3652 -88683.7040 1546.2981 0.0000 0.0000 0.0000 -75373.0948 0.0000 -75373.0948 -75373.0948 0.0000 -4621.9987 -4633.7924 329585.6008 -4621.9987 -4633.7924 PRESSURE: 1164 -4723.82 -161.091 -101.959 -161.091 -4784.09 47.6486 -101.959 47.6486 -4373.14 GPRESSURE: 1164 -4726.43 -164.088 -101.79 -162.418 -4799.72 45.1014 -97.8678 49.1612 -4376.4 ENERGY: 1164 2502.6020 3596.6376 5658.6857 12.6478 -88691.7541 1546.2155 0.0000 0.0000 0.0000 -75374.9655 0.0000 -75374.9655 -75374.9655 0.0000 -4627.0137 -4634.1833 329585.6008 -4627.0137 -4634.1833 PRESSURE: 1165 -4769.16 -172.004 -100.542 -172.004 -4817.86 43.1125 -100.542 43.1125 -4362.58 GPRESSURE: 1165 -4743.19 -178.988 -103.427 -180.465 -4811.56 36.9995 -100.973 43.181 -4350.53 ENERGY: 1165 2538.0149 3606.2445 5659.3165 14.0707 -88708.3246 1549.7923 0.0000 0.0000 0.0000 -75340.8857 0.0000 -75340.8857 -75340.8857 0.0000 -4649.8659 -4635.0915 329585.6008 -4649.8659 -4635.0915 LINE MINIMIZER BRACKET: DX 0.000728852 0.0014577 DU -1.87068 34.0798 DUDX -11297.2 6112.88 40712 PRESSURE: 1166 -4717.54 -159.151 -102.256 -159.151 -4779.84 48.3823 -102.256 48.3823 -4376.91 GPRESSURE: 1166 -4723.4 -161.44 -101.55 -159.222 -4797.61 46.4945 -97.3685 50.1884 -4381.13 ENERGY: 1166 2499.7622 3596.1343 5658.6414 12.5155 -88688.9012 1546.0976 0.0000 0.0000 0.0000 -75375.7503 0.0000 -75375.7503 -75375.7503 0.0000 -4624.7648 -4634.0448 329585.6008 -4624.7648 -4634.0448 LINE MINIMIZER BRACKET: DX 0.00047219 0.000256662 DU -2.65547 0.784792 DUDX -11297.2 -7.59458 6112.88 LINE MINIMIZER REDUCING GRADIENT FROM 26190 TO 26.19 PRESSURE: 1167 -4730.68 -148.72 -99.9506 -148.72 -4790.76 43.447 -99.9506 43.447 -4417.15 GPRESSURE: 1167 -4731.71 -151.348 -98.7396 -150.239 -4799.35 42.0101 -94.2072 45.5248 -4415.99 ENERGY: 1167 2496.1814 3591.2646 5658.1756 12.7089 -88695.2186 1548.9629 0.0000 0.0000 0.0000 -75387.9251 0.0000 -75387.9251 -75387.9251 0.0000 -4646.1958 -4649.0136 329585.6008 -4646.1958 -4649.0136 PRESSURE: 1168 -4747.8 -138.094 -97.4718 -138.094 -4805.36 38.2978 -97.4718 38.2978 -4461.91 GPRESSURE: 1168 -4740.08 -140.994 -95.6785 -141.042 -4801.16 37.426 -90.7731 40.7883 -4451.76 ENERGY: 1168 2502.0116 3589.1473 5657.7943 13.0019 -88701.7044 1552.8488 0.0000 0.0000 0.0000 -75386.9005 0.0000 -75386.9005 -75386.9005 0.0000 -4671.6885 -4664.3347 329585.6008 -4671.6885 -4664.3347 LINE MINIMIZER BRACKET: DX 0.000718281 0.000718281 DU -12.1748 1.02462 DUDX -26190 -7704.65 10783.2 PRESSURE: 1169 -4737.42 -144.26 -98.9873 -144.26 -4796.53 41.318 -98.9873 41.318 -4435.54 GPRESSURE: 1169 -4735.23 -147.01 -97.5395 -146.387 -4800.16 40.1089 -92.8546 43.5547 -4431.02 ENERGY: 1169 2497.4928 3590.0353 5658.0044 12.8204 -88697.9683 1550.4791 0.0000 0.0000 0.0000 -75389.1364 0.0000 -75389.1364 -75389.1364 0.0000 -4656.4942 -4655.4725 329585.6008 -4656.4942 -4655.4725 LINE MINIMIZER BRACKET: DX 0.000303035 0.000415246 DU -1.21128 2.23591 DUDX -7704.65 94.368 10783.2 PRESSURE: 1170 -4736.73 -144.705 -99.0758 -144.705 -4795.95 41.5246 -99.0758 41.5246 -4433.67 GPRESSURE: 1170 -4734.89 -147.443 -97.6532 -146.77 -4800.11 40.293 -92.983 43.7442 -4429.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2497.2863 3590.1362 5658.0208 12.8084 -88697.7047 1550.3193 0.0000 0.0000 0.0000 -75389.1336 0.0000 -75389.1336 -75389.1336 0.0000 -4655.4468 -4654.8383 329585.6008 -4655.4468 -4654.8383 LINE MINIMIZER BRACKET: DX 3.03035e-05 0.000415246 DU -0.00273461 2.23591 DUDX -685.522 94.368 10783.2 PRESSURE: 1171 -4737.24 -144.371 -99.0183 -144.371 -4796.37 41.371 -99.0183 41.371 -4435.05 GPRESSURE: 1171 -4735.15 -147.118 -97.5768 -146.483 -4800.14 40.156 -92.8956 43.6032 -4430.63 ENERGY: 1171 2497.4384 3590.0606 5658.0085 12.8173 -88697.8954 1550.4381 0.0000 0.0000 0.0000 -75389.1324 0.0000 -75389.1324 -75389.1324 0.0000 -4656.2194 -4655.3041 329585.6008 -4656.2194 -4655.3041 LINE MINIMIZER BRACKET: DX 7.74524e-06 0.000415246 DU -0.0039656 2.23591 DUDX -104.985 94.368 10783.2 PRESSURE: 1172 -4737.4 -144.27 -98.9868 -144.27 -4796.52 41.3216 -98.9868 41.3216 -4435.49 GPRESSURE: 1172 -4735.23 -147.019 -97.5397 -146.395 -4800.16 40.1118 -92.8551 43.5578 -4430.99 ENERGY: 1172 2497.4873 3590.0378 5658.0048 12.8201 -88697.9631 1550.4750 0.0000 0.0000 0.0000 -75389.1382 0.0000 -75389.1382 -75389.1382 0.0000 -4656.4692 -4655.4581 329585.6008 -4656.4692 -4655.4581 LINE MINIMIZER BRACKET: DX 6.97072e-06 7.74524e-07 DU -0.00573874 0.00177314 DUDX -104.985 74.4207 94.368 PRESSURE: 1173 -4737.38 -144.279 -98.9923 -144.279 -4796.5 41.3246 -98.9923 41.3246 -4435.44 GPRESSURE: 1173 -4735.22 -147.028 -97.5458 -146.403 -4800.16 40.1144 -92.8616 43.5605 -4430.94 ENERGY: 1173 2497.4824 3590.0401 5658.0051 12.8198 -88697.9544 1550.4713 0.0000 0.0000 0.0000 -75389.1357 0.0000 -75389.1357 -75389.1357 0.0000 -4656.4420 -4655.4405 329585.6008 -4656.4420 -4655.4405 LINE MINIMIZER BRACKET: DX 6.97072e-07 7.74524e-07 DU -0.0024505 0.00177314 DUDX 56.4764 74.4207 94.368 PRESSURE: 1174 -4737.4 -144.27 -98.9868 -144.27 -4796.52 41.3216 -98.9868 41.3216 -4435.49 GPRESSURE: 1174 -4735.23 -147.019 -97.5397 -146.395 -4800.16 40.1118 -92.8551 43.5578 -4430.99 ENERGY: 1174 2497.4873 3590.0378 5658.0048 12.8201 -88697.9631 1550.4750 0.0000 0.0000 0.0000 -75389.1382 0.0000 -75389.1382 -75389.1382 0.0000 -4656.4692 -4655.4581 329585.6008 -4656.4692 -4655.4581 LINE MINIMIZER REDUCING GRADIENT FROM 22847.2 TO 22.8472 PRESSURE: 1175 -4750.01 -150.401 -99.5817 -150.401 -4805.14 43.0062 -99.5817 43.0062 -4436.9 GPRESSURE: 1175 -4740.81 -151.953 -98.4614 -151.403 -4800.57 41.5226 -93.5677 44.8047 -4427.5 ENERGY: 1175 2496.5240 3587.9375 5657.7275 12.7624 -88702.4843 1551.5775 0.0000 0.0000 0.0000 -75395.9554 0.0000 -75395.9554 -75395.9554 0.0000 -4664.0204 -4656.2943 329585.6008 -4664.0204 -4656.2943 PRESSURE: 1176 -4763.33 -156.536 -100.16 -156.536 -4814.63 44.6588 -100.16 44.6588 -4439.31 GPRESSURE: 1176 -4746.35 -156.865 -99.3677 -156.405 -4801.11 42.9269 -94.2624 46.0381 -4424.27 ENERGY: 1176 2497.3418 3586.4797 5657.4743 12.7306 -88707.0576 1552.8730 0.0000 0.0000 0.0000 -75400.1582 0.0000 -75400.1582 -75400.1582 0.0000 -4672.4202 -4657.2394 329585.6008 -4672.4202 -4657.2394 PRESSURE: 1177 -4792.2 -168.834 -101.296 -168.834 -4835.86 47.7897 -101.296 47.7897 -4446.87 GPRESSURE: 1177 -4757.41 -166.66 -101.167 -166.394 -4802.25 45.6114 -95.6157 48.4049 -4418.32 ENERGY: 1177 2504.3313 3585.4885 5657.0401 12.7431 -88716.2481 1556.0360 0.0000 0.0000 0.0000 -75400.6090 0.0000 -75400.6090 -75400.6090 0.0000 -4691.6415 -4659.3284 329585.6008 -4691.6415 -4659.3284 PRESSURE: 1178 -4858.66 -193.296 -103.353 -193.296 -4887.17 53.464 -103.353 53.464 -4472.73 GPRESSURE: 1178 -4779.26 -185.876 -104.583 -186.079 -4804.63 50.6009 -98.0893 52.7833 -4408.24 ENERGY: 1178 2539.8060 3591.1757 5656.4608 13.0644 -88734.5514 1564.6087 0.0000 0.0000 0.0000 -75369.4358 0.0000 -75369.4358 -75369.4358 0.0000 -4739.5223 -4664.0454 329585.6008 -4739.5223 -4664.0454 LINE MINIMIZER BRACKET: DX 0.000712941 0.00142588 DU -0.450842 31.1732 DUDX -7961.07 6924.37 36711.1 PRESSURE: 1179 -4778.66 -163.227 -100.77 -163.227 -4825.75 46.3767 -100.77 46.3767 -4442.96 GPRESSURE: 1179 -4752.4 -162.208 -100.335 -161.851 -4801.71 44.3943 -94.9924 47.3295 -4420.97 ENERGY: 1179 2500.2420 3585.6245 5657.2271 12.7249 -88712.0499 1554.4927 0.0000 0.0000 0.0000 -75401.7387 0.0000 -75401.7387 -75401.7387 0.0000 -4682.4568 -4658.3607 329585.6008 -4682.4568 -4658.3607 LINE MINIMIZER BRACKET: DX 0.000386301 0.00032664 DU -1.58052 1.12968 DUDX -7961.07 104.305 6924.37 PRESSURE: 1180 -4777.09 -162.562 -100.708 -162.562 -4824.59 46.1977 -100.708 46.1977 -4442.55 GPRESSURE: 1180 -4751.8 -161.678 -100.236 -161.311 -4801.64 44.2401 -94.9176 47.1919 -4421.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2499.8576 3585.6762 5657.2505 12.7241 -88711.5504 1554.3207 0.0000 0.0000 0.0000 -75401.7212 0.0000 -75401.7212 -75401.7212 0.0000 -4681.4111 -4658.2460 329585.6008 -4681.4111 -4658.2460 LINE MINIMIZER BRACKET: DX 3.86301e-05 0.00032664 DU -0.0174637 1.12968 DUDX -702.249 104.305 6924.37 PRESSURE: 1181 -4778.5 -163.158 -100.763 -163.158 -4825.63 46.3605 -100.763 46.3605 -4442.92 GPRESSURE: 1181 -4752.34 -162.153 -100.324 -161.794 -4801.7 44.3807 -94.9838 47.3175 -4421 ENERGY: 1181 2500.2026 3585.6293 5657.2294 12.7248 -88711.9977 1554.4754 0.0000 0.0000 0.0000 -75401.7360 0.0000 -75401.7360 -75401.7360 0.0000 -4682.3492 -4658.3466 329585.6008 -4682.3492 -4658.3466 LINE MINIMIZER BRACKET: DX 3.86301e-06 0.00032664 DU -0.00263735 1.12968 DUDX 23.6563 104.305 6924.37 PRESSURE: 1182 -4778.66 -163.227 -100.77 -163.227 -4825.75 46.3767 -100.77 46.3767 -4442.96 GPRESSURE: 1182 -4752.4 -162.208 -100.335 -161.851 -4801.71 44.3943 -94.9924 47.3295 -4420.97 ENERGY: 1182 2500.2420 3585.6245 5657.2271 12.7249 -88712.0499 1554.4927 0.0000 0.0000 0.0000 -75401.7387 0.0000 -75401.7387 -75401.7387 0.0000 -4682.4568 -4658.3607 329585.6008 -4682.4568 -4658.3607 LINE MINIMIZER REDUCING GRADIENT FROM 21286.8 TO 21.2868 PRESSURE: 1183 -4778 -154.961 -99.6736 -154.961 -4827.04 43.7113 -99.6736 43.7113 -4451.84 GPRESSURE: 1183 -4744.61 -154.836 -101.677 -154.761 -4795.75 42.4881 -97.4246 44.352 -4425.02 ENERGY: 1183 2499.8677 3583.9231 5656.7223 12.6670 -88721.8103 1556.3409 0.0000 0.0000 0.0000 -75412.2892 0.0000 -75412.2892 -75412.2892 0.0000 -4685.6260 -4655.1282 329585.6008 -4685.6260 -4655.1282 PRESSURE: 1184 -4779.88 -146.686 -98.4414 -146.686 -4830.81 41.1187 -98.4414 41.1187 -4463.47 GPRESSURE: 1184 -4736.74 -147.45 -103.009 -147.65 -4789.77 40.6318 -99.8332 41.433 -4429.25 ENERGY: 1184 2504.8106 3584.1783 5656.3278 12.7443 -88731.5372 1558.8149 0.0000 0.0000 0.0000 -75414.6612 0.0000 -75414.6612 -75414.6612 0.0000 -4691.3859 -4651.9167 329585.6008 -4691.3859 -4651.9167 PRESSURE: 1185 -4791.95 -129.996 -95.5656 -129.996 -4846.11 36.2926 -95.5656 36.2926 -4495.45 GPRESSURE: 1185 -4721.41 -132.507 -105.641 -133.265 -4778.06 37.1889 -104.613 35.8826 -4438.65 ENERGY: 1185 2530.7013 3590.5527 5655.8738 13.2947 -88751.2833 1565.6099 0.0000 0.0000 0.0000 -75395.2510 0.0000 -75395.2510 -75395.2510 0.0000 -4711.1712 -4646.0393 329585.6008 -4711.1712 -4646.0393 LINE MINIMIZER BRACKET: DX 0.000685509 0.00137102 DU -2.372 19.4103 DUDX -9451.24 2387.46 26085.1 PRESSURE: 1186 -4779.34 -148.371 -98.6866 -148.371 -4829.81 41.6425 -98.6866 41.6425 -4460.85 GPRESSURE: 1186 -4738.4 -148.955 -102.721 -149.099 -4790.96 41.0065 -99.3254 42.0265 -4428.35 ENERGY: 1186 2503.3690 3583.9674 5656.3993 12.7177 -88729.5557 1558.2594 0.0000 0.0000 0.0000 -75414.8428 0.0000 -75414.8428 -75414.8428 0.0000 -4690.0009 -4652.5713 329585.6008 -4690.0009 -4652.5713 LINE MINIMIZER BRACKET: DX 0.00054557 0.000139938 DU -2.55363 0.181629 DUDX -9451.24 -29.767 2387.46 PRESSURE: 1187 -4779.38 -148.213 -98.6599 -148.213 -4829.9 41.5842 -98.6599 41.5842 -4461.11 GPRESSURE: 1187 -4738.23 -148.814 -102.747 -148.963 -4790.84 40.9627 -99.3738 41.9608 -4428.44 ENERGY: 1187 2503.5032 3583.9848 5656.3920 12.7201 -88729.7514 1558.3138 0.0000 0.0000 0.0000 -75414.8375 0.0000 -75414.8375 -75414.8375 0.0000 -4690.1316 -4652.5034 329585.6008 -4690.1316 -4652.5034 LINE MINIMIZER BRACKET: DX 0.00054557 1.39938e-05 DU -2.55363 0.00536578 DUDX -9451.24 -29.767 211.964 PRESSURE: 1188 -4779.34 -148.354 -98.685 -148.354 -4829.82 41.6379 -98.685 41.6379 -4460.87 GPRESSURE: 1188 -4738.38 -148.939 -102.725 -149.083 -4790.95 41.0035 -99.3315 42.021 -4428.35 ENERGY: 1188 2503.3823 3583.9691 5656.3986 12.7179 -88729.5736 1558.2649 0.0000 0.0000 0.0000 -75414.8408 0.0000 -75414.8408 -75414.8408 0.0000 -4690.0119 -4652.5625 329585.6008 -4690.0119 -4652.5625 LINE MINIMIZER BRACKET: DX 0.00054557 1.39938e-06 DU -2.55363 0.00199413 DUDX -9451.24 -29.767 -5.60649 PRESSURE: 1189 -4779.34 -148.371 -98.6866 -148.371 -4829.81 41.6425 -98.6866 41.6425 -4460.85 GPRESSURE: 1189 -4738.4 -148.955 -102.721 -149.099 -4790.96 41.0066 -99.3254 42.0265 -4428.35 ENERGY: 1189 2503.3690 3583.9674 5656.3993 12.7177 -88729.5557 1558.2594 0.0000 0.0000 0.0000 -75414.8428 0.0000 -75414.8428 -75414.8428 0.0000 -4690.0009 -4652.5713 329585.6008 -4690.0009 -4652.5713 LINE MINIMIZER REDUCING GRADIENT FROM 18145.2 TO 18.1452 PRESSURE: 1190 -4770.62 -155.433 -98.3715 -155.433 -4821.61 42.9763 -98.3715 42.9763 -4453.62 GPRESSURE: 1190 -4747.99 -152.207 -102.956 -152.131 -4796.98 45.3204 -98.6873 45.9083 -4433.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2501.2216 3582.2334 5656.0452 12.6221 -88736.8657 1560.9379 0.0000 0.0000 0.0000 -75423.8054 0.0000 -75423.8054 -75423.8054 0.0000 -4681.9499 -4659.5145 329585.6008 -4681.9499 -4659.5145 PRESSURE: 1191 -4764.47 -162.507 -97.9605 -162.507 -4815.68 44.3495 -97.9605 44.3495 -4448.52 GPRESSURE: 1191 -4757.99 -155.482 -103.132 -155.184 -4803.32 49.658 -98.0188 49.8317 -4438.85 ENERGY: 1191 2504.0047 3582.2972 5655.7624 12.5864 -88744.2241 1564.0803 0.0000 0.0000 0.0000 -75425.4932 0.0000 -75425.4932 -75425.4932 0.0000 -4676.2217 -4666.7212 329585.6008 -4676.2217 -4666.7212 PRESSURE: 1192 -4759.33 -176.297 -97.0655 -176.297 -4810.59 47.1897 -97.0655 47.1897 -4445.13 GPRESSURE: 1192 -4778.71 -161.701 -103.494 -160.949 -4816.88 58.3813 -96.7509 57.753 -4450.04 ENERGY: 1192 2524.3182 3587.8241 5655.4017 12.6989 -88759.0382 1571.7496 0.0000 0.0000 0.0000 -75407.0458 0.0000 -75407.0458 -75407.0458 0.0000 -4671.6819 -4681.8776 329585.6008 -4671.6819 -4681.8776 LINE MINIMIZER BRACKET: DX 0.000695217 0.00139043 DU -1.68773 18.4474 DUDX -7629.2 2867.14 23812.1 PRESSURE: 1193 -4765.86 -160.598 -98.0738 -160.598 -4817.03 43.9473 -98.0738 43.9473 -4449.66 GPRESSURE: 1193 -4755.22 -154.6 -103.083 -154.36 -4801.55 48.4536 -98.1955 48.7394 -4437.39 ENERGY: 1193 2502.7651 3582.1023 5655.8321 12.5901 -88742.2037 1563.1838 0.0000 0.0000 0.0000 -75425.7303 0.0000 -75425.7303 -75425.7303 0.0000 -4677.5157 -4664.7160 329585.6008 -4677.5157 -4664.7160 LINE MINIMIZER BRACKET: DX 0.000506986 0.000188231 DU -1.92488 0.237151 DUDX -7629.2 27.1853 2867.14 PRESSURE: 1194 -4766.27 -160.084 -98.1081 -160.084 -4817.42 43.8564 -98.1081 43.8564 -4450.01 GPRESSURE: 1194 -4754.48 -154.364 -103.075 -154.139 -4801.07 48.1483 -98.2484 48.4638 -4437.01 ENERGY: 1194 2502.4929 3582.0724 5655.8517 12.5919 -88741.6673 1562.9481 0.0000 0.0000 0.0000 -75425.7103 0.0000 -75425.7103 -75425.7103 0.0000 -4677.9019 -4664.1883 329585.6008 -4677.9019 -4664.1883 LINE MINIMIZER BRACKET: DX 5.06986e-05 0.000188231 DU -0.020006 0.237151 DUDX -737.981 27.1853 2867.14 PRESSURE: 1195 -4765.89 -160.552 -98.0735 -160.552 -4817.06 43.9302 -98.0735 43.9302 -4449.69 GPRESSURE: 1195 -4755.14 -154.582 -103.079 -154.344 -4801.49 48.4144 -98.1976 48.7038 -4437.35 ENERGY: 1195 2502.7367 3582.0989 5655.8340 12.5903 -88742.1451 1563.1601 0.0000 0.0000 0.0000 -75425.7251 0.0000 -75425.7251 -75425.7251 0.0000 -4677.5481 -4664.6574 329585.6008 -4677.5481 -4664.6574 LINE MINIMIZER BRACKET: DX 5.06986e-06 0.000188231 DU -0.00521105 0.237151 DUDX -49.3158 27.1853 2867.14 PRESSURE: 1196 -4765.86 -160.594 -98.0731 -160.594 -4817.03 43.9446 -98.0731 43.9446 -4449.66 GPRESSURE: 1196 -4755.21 -154.599 -103.082 -154.359 -4801.54 48.4486 -98.1952 48.7349 -4437.38 ENERGY: 1196 2502.7622 3582.1020 5655.8323 12.5901 -88742.1972 1563.1815 0.0000 0.0000 0.0000 -75425.7291 0.0000 -75425.7291 -75425.7291 0.0000 -4677.5182 -4664.7094 329585.6008 -4677.5182 -4664.7094 LINE MINIMIZER BRACKET: DX 5.06986e-07 0.000188231 DU -0.00118981 0.237151 DUDX 19.5389 27.1853 2867.14 PRESSURE: 1197 -4765.86 -160.598 -98.0738 -160.598 -4817.03 43.9473 -98.0738 43.9473 -4449.66 GPRESSURE: 1197 -4755.22 -154.6 -103.083 -154.36 -4801.55 48.4536 -98.1955 48.7394 -4437.39 ENERGY: 1197 2502.7651 3582.1023 5655.8321 12.5901 -88742.2037 1563.1838 0.0000 0.0000 0.0000 -75425.7303 0.0000 -75425.7303 -75425.7303 0.0000 -4677.5157 -4664.7160 329585.6008 -4677.5157 -4664.7160 LINE MINIMIZER REDUCING GRADIENT FROM 19948.9 TO 19.9489 PRESSURE: 1198 -4737.05 -157.794 -92.1294 -157.794 -4791.4 39.4549 -92.1294 39.4549 -4413.41 GPRESSURE: 1198 -4741.14 -150.481 -98.066 -150.742 -4787.51 45.2598 -91.211 45.0155 -4410.67 ENERGY: 1198 2500.9419 3581.7445 5655.4900 12.2996 -88749.1630 1564.6103 0.0000 0.0000 0.0000 -75434.0766 0.0000 -75434.0766 -75434.0766 0.0000 -4647.2870 -4646.4390 329585.6008 -4647.2870 -4646.4390 PRESSURE: 1199 -4710.7 -154.853 -86.0637 -154.853 -4768.06 34.8255 -86.0637 34.8255 -4379.81 GPRESSURE: 1199 -4727.35 -146.303 -92.9709 -147.043 -4773.6 41.9124 -84.1566 41.1426 -4384.48 ENERGY: 1199 2504.9321 3583.2419 5655.2054 12.0803 -88756.0950 1566.5034 0.0000 0.0000 0.0000 -75434.1318 0.0000 -75434.1318 -75434.1318 0.0000 -4619.5238 -4628.4735 329585.6008 -4619.5238 -4628.4735 PRESSURE: 1200 -4665.9 -148.811 -73.5946 -148.811 -4728.94 25.3153 -73.5946 25.3153 -4319.66 GPRESSURE: 1200 -4701.22 -137.983 -82.568 -139.667 -4746.86 34.9417 -69.8818 33.1291 -4332.71 TIMING: 1200 CPU: 175.977, 0.144811/step Wall: 175.977, 0.144811/step, 0.112631 hours remaining, 2578.777344 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 2530.3167 3591.8024 5654.8092 11.8537 -88769.9638 1571.6809 0.0000 0.0000 0.0000 -75409.5010 0.0000 -75409.5010 -75409.5010 0.0000 -4571.4995 -4593.5988 329585.6008 -4571.4995 -4593.5988 LINE MINIMIZER BRACKET: DX 0.000620264 0.00124053 DU -0.0551694 24.6308 DUDX -6649.92 6628.86 33137.4 PRESSURE: 1201 -4723.38 -156.298 -89.0501 -156.298 -4779.23 37.0907 -89.0501 37.0907 -4396.06 GPRESSURE: 1201 -4734.1 -148.348 -95.4723 -148.852 -4780.39 43.5448 -87.6247 43.0345 -4397.34 ENERGY: 1201 2502.2375 3582.2713 5655.3387 12.1797 -88752.6588 1565.5112 0.0000 0.0000 0.0000 -75435.1205 0.0000 -75435.1205 -75435.1205 0.0000 -4632.8905 -4637.2760 329585.6008 -4632.8905 -4637.2760 LINE MINIMIZER BRACKET: DX 0.000314238 0.000306026 DU -1.04388 0.988712 DUDX -6649.92 79.7924 6628.86 PRESSURE: 1202 -4724.72 -156.442 -89.3584 -156.442 -4780.42 37.3402 -89.3584 37.3402 -4397.77 GPRESSURE: 1202 -4734.81 -148.555 -95.7309 -149.035 -4781.1 43.7294 -87.9829 43.2454 -4398.67 ENERGY: 1202 2502.0409 3582.1972 5655.3531 12.1908 -88752.3120 1565.4158 0.0000 0.0000 0.0000 -75435.1142 0.0000 -75435.1142 -75435.1142 0.0000 -4634.3045 -4638.1927 329585.6008 -4634.3045 -4638.1927 LINE MINIMIZER BRACKET: DX 3.14238e-05 0.000306026 DU -0.00623636 0.988712 DUDX -592.898 79.7924 6628.86 PRESSURE: 1203 -4723.57 -156.317 -89.0936 -156.317 -4779.4 37.1257 -89.0936 37.1257 -4396.3 GPRESSURE: 1203 -4734.2 -148.377 -95.5087 -148.878 -4780.5 43.5709 -87.6754 43.0637 -4397.53 ENERGY: 1203 2502.2084 3582.2604 5655.3407 12.1813 -88752.6091 1565.4975 0.0000 0.0000 0.0000 -75435.1209 0.0000 -75435.1209 -75435.1209 0.0000 -4633.0930 -4637.4074 329585.6008 -4633.0930 -4637.4074 LINE MINIMIZER BRACKET: DX 2.69182e-05 4.5056e-06 DU -0.00671105 0.000474686 DUDX -592.898 -16.6641 79.7924 LINE MINIMIZER REDUCING GRADIENT FROM 17837.8 TO 17.8378 PRESSURE: 1204 -4720.29 -156.595 -97.3226 -156.595 -4769.42 39.6662 -97.3226 39.6662 -4394.12 GPRESSURE: 1204 -4729.12 -153.539 -103.734 -153.782 -4771.63 45.5547 -95.1999 43.6715 -4391.5 ENERGY: 1204 2500.8611 3583.9678 5655.0162 12.1196 -88762.2468 1567.1125 0.0000 0.0000 0.0000 -75443.1696 0.0000 -75443.1696 -75443.1696 0.0000 -4627.9433 -4630.7514 329585.6008 -4627.9433 -4630.7514 PRESSURE: 1205 -4719.2 -156.905 -105.388 -156.905 -4761.69 42.1656 -105.388 42.1656 -4393.9 GPRESSURE: 1205 -4724.25 -158.731 -111.792 -158.718 -4763.02 47.4983 -102.574 44.2482 -4385.42 ENERGY: 1205 2503.9886 3587.1918 5654.7632 12.1539 -88771.8462 1569.1411 0.0000 0.0000 0.0000 -75444.6077 0.0000 -75444.6077 -75444.6077 0.0000 -4624.9310 -4624.2289 329585.6008 -4624.9310 -4624.2289 PRESSURE: 1206 -4723.45 -157.741 -121.243 -157.741 -4753.18 47.04 -121.243 47.04 -4400.16 GPRESSURE: 1206 -4715.05 -169.329 -127.645 -168.833 -4746.67 51.2457 -117.051 45.3051 -4373.86 ENERGY: 1206 2523.7047 3598.1923 5654.4841 12.5177 -88791.1610 1574.4340 0.0000 0.0000 0.0000 -75427.8282 0.0000 -75427.8282 -75427.8282 0.0000 -4625.5954 -4611.8630 329585.6008 -4625.5954 -4611.8630 LINE MINIMIZER BRACKET: DX 0.000630698 0.0012614 DU -1.43801 16.7794 DUDX -7480.96 2895.55 23714 PRESSURE: 1207 -4719.31 -156.813 -103.121 -156.813 -4763.68 41.471 -103.121 41.471 -4393.77 GPRESSURE: 1207 -4725.61 -157.276 -109.528 -157.331 -4765.46 46.9563 -100.498 44.0894 -4387.13 ENERGY: 1207 2502.6625 3586.1371 5654.8265 12.1345 -88769.1887 1568.5320 0.0000 0.0000 0.0000 -75444.8960 0.0000 -75444.8960 -75444.8960 0.0000 -4625.5863 -4626.0692 329585.6008 -4625.5863 -4626.0692 LINE MINIMIZER BRACKET: DX 0.000454272 0.000176426 DU -1.7264 0.288385 DUDX -7480.96 -9.12296 2895.55 LINE MINIMIZER REDUCING GRADIENT FROM 16007.6 TO 16.0076 PRESSURE: 1208 -4719.01 -150.546 -101.057 -150.546 -4771.71 46.6857 -101.057 46.6857 -4395.46 GPRESSURE: 1208 -4724.54 -153.722 -105.047 -151.156 -4776.09 51.0332 -97.1414 48.6126 -4392.33 ENERGY: 1208 2502.0967 3586.6581 5654.3858 12.1316 -88779.0011 1571.3226 0.0000 0.0000 0.0000 -75452.4063 0.0000 -75452.4063 -75452.4063 0.0000 -4628.7258 -4630.9874 329585.6008 -4628.7258 -4630.9874 PRESSURE: 1209 -4720.93 -144.302 -99.0883 -144.302 -4781.56 51.8925 -99.0883 51.8925 -4398.96 GPRESSURE: 1209 -4723.97 -150.242 -100.643 -145.069 -4786.82 55.135 -93.8463 53.1672 -4397.6 ENERGY: 1209 2504.8249 3588.4521 5653.9881 12.1736 -88788.9183 1574.4701 0.0000 0.0000 0.0000 -75455.0096 0.0000 -75455.0096 -75455.0096 0.0000 -4633.8156 -4636.1306 329585.6008 -4633.8156 -4636.1306 PRESSURE: 1210 -4730.61 -131.441 -95.482 -131.441 -4806.57 62.407 -95.482 62.407 -4411.43 GPRESSURE: 1210 -4723.5 -143.063 -92.0872 -132.693 -4808.45 63.5224 -87.5249 62.4949 -4408.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2520.1558 3595.8580 5653.3211 12.3941 -88808.8023 1581.8330 0.0000 0.0000 0.0000 -75445.2403 0.0000 -75445.2403 -75445.2403 0.0000 -4649.5393 -4646.7765 329585.6008 -4649.5393 -4646.7765 LINE MINIMIZER BRACKET: DX 0.000627258 0.00125452 DU -2.60327 9.76929 DUDX -8081.22 -160.159 15673.9 PRESSURE: 1211 -4721.52 -143.053 -98.7177 -143.053 -4783.73 52.953 -98.7177 52.953 -4399.83 GPRESSURE: 1211 -4723.86 -149.552 -99.7789 -143.857 -4788.96 55.9757 -93.2078 54.1005 -4398.61 ENERGY: 1211 2505.7657 3588.9636 5653.9137 12.1874 -88790.8814 1575.1423 0.0000 0.0000 0.0000 -75454.9087 0.0000 -75454.9087 -75454.9087 0.0000 -4635.0290 -4637.1470 329585.6008 -4635.0290 -4637.1470 LINE MINIMIZER BRACKET: DX 0.000627258 0.000125452 DU -2.60327 0.100877 DUDX -8081.22 -160.159 1423.57 PRESSURE: 1212 -4720.99 -144.18 -99.0485 -144.18 -4781.77 51.9963 -99.0485 51.9963 -4399.04 GPRESSURE: 1212 -4723.96 -150.175 -100.554 -144.95 -4787.03 55.2171 -93.7793 53.2583 -4397.7 ENERGY: 1212 2504.9131 3588.5010 5653.9805 12.1749 -88789.1146 1574.5366 0.0000 0.0000 0.0000 -75455.0085 0.0000 -75455.0085 -75455.0085 0.0000 -4633.9337 -4636.2323 329585.6008 -4633.9337 -4636.2323 LINE MINIMIZER BRACKET: DX 0.000627258 1.25452e-05 DU -2.60327 0.00106002 DUDX -8081.22 -160.159 -1.78258 PRESSURE: 1213 -4720.93 -144.302 -99.0883 -144.302 -4781.56 51.8925 -99.0883 51.8925 -4398.96 GPRESSURE: 1213 -4723.97 -150.242 -100.643 -145.069 -4786.82 55.135 -93.8463 53.1672 -4397.6 ENERGY: 1213 2504.8249 3588.4521 5653.9881 12.1736 -88788.9183 1574.4701 0.0000 0.0000 0.0000 -75455.0096 0.0000 -75455.0096 -75455.0096 0.0000 -4633.8156 -4636.1306 329585.6008 -4633.8156 -4636.1306 LINE MINIMIZER REDUCING GRADIENT FROM 16663.2 TO 16.6632 PRESSURE: 1214 -4731.73 -144.682 -103.877 -144.682 -4782.24 50.6526 -103.877 50.6526 -4388.08 GPRESSURE: 1214 -4737.41 -151.182 -104.192 -144.488 -4789.97 52.7814 -97.8442 51.6635 -4391.5 ENERGY: 1214 2501.5807 3588.9088 5653.4947 12.0767 -88795.2583 1577.2981 0.0000 0.0000 0.0000 -75461.8994 0.0000 -75461.8994 -75461.8994 0.0000 -4634.0137 -4639.6277 329585.6008 -4634.0137 -4639.6277 PRESSURE: 1215 -4744.61 -144.996 -108.757 -144.996 -4784.84 49.4543 -108.757 49.4543 -4379.4 GPRESSURE: 1215 -4751.22 -152.117 -107.833 -143.901 -4793.34 50.4738 -101.929 50.206 -4385.88 ENERGY: 1215 2502.2531 3590.6462 5653.0541 12.0232 -88801.7512 1580.4725 0.0000 0.0000 0.0000 -75463.3021 0.0000 -75463.3021 -75463.3021 0.0000 -4636.2823 -4643.4792 329585.6008 -4636.2823 -4643.4792 PRESSURE: 1216 -4776.26 -145.381 -118.5 -145.381 -4795.65 47.0573 -118.5 47.0573 -4368.16 GPRESSURE: 1216 -4779.59 -153.913 -115.098 -142.668 -4800.57 45.8501 -110.065 47.2891 -4375.53 ENERGY: 1216 2515.3381 3597.9634 5652.3337 12.0455 -88814.9034 1587.8578 0.0000 0.0000 0.0000 -75449.3649 0.0000 -75449.3649 -75449.3649 0.0000 -4646.6886 -4651.8978 329585.6008 -4646.6886 -4651.8978 LINE MINIMIZER BRACKET: DX 0.000585758 0.00117152 DU -1.40267 13.9372 DUDX -7119.38 2418.07 21483.3 PRESSURE: 1217 -4741.18 -144.92 -107.508 -144.92 -4784.01 49.7515 -107.508 49.7515 -4381.37 GPRESSURE: 1217 -4747.72 -151.878 -106.893 -144.046 -4792.47 51.0484 -100.881 50.5666 -4387.25 ENERGY: 1217 2501.7160 3590.0892 5653.1598 12.0326 -88800.1088 1579.6425 0.0000 0.0000 0.0000 -75463.4687 0.0000 -75463.4687 -75463.4687 0.0000 -4635.5212 -4642.4822 329585.6008 -4635.5212 -4642.4822 LINE MINIMIZER BRACKET: DX 0.000438606 0.000147153 DU -1.56929 0.166617 DUDX -7119.38 22.4803 2418.07 PRESSURE: 1218 -4740.18 -144.899 -107.139 -144.899 -4783.78 49.8374 -107.139 49.8374 -4382 GPRESSURE: 1218 -4746.68 -151.81 -106.616 -144.092 -4792.22 51.2165 -100.573 50.6732 -4387.67 ENERGY: 1218 2501.6037 3589.9389 5653.1919 12.0359 -88799.6226 1579.3993 0.0000 0.0000 0.0000 -75463.4529 0.0000 -75463.4529 -75463.4529 0.0000 -4635.3214 -4642.1910 329585.6008 -4635.3214 -4642.1910 LINE MINIMIZER BRACKET: DX 4.38606e-05 0.000147153 DU -0.01577 0.166617 DUDX -691.568 22.4803 2418.07 PRESSURE: 1219 -4741.08 -144.915 -107.471 -144.915 -4783.99 49.7592 -107.471 49.7592 -4381.44 GPRESSURE: 1219 -4747.62 -151.869 -106.865 -144.049 -4792.46 51.0646 -100.85 50.5759 -4387.3 ENERGY: 1219 2501.7038 3590.0739 5653.1630 12.0329 -88800.0651 1579.6181 0.0000 0.0000 0.0000 -75463.4735 0.0000 -75463.4735 -75463.4735 0.0000 -4635.5066 -4642.4592 329585.6008 -4635.5066 -4642.4592 LINE MINIMIZER BRACKET: DX 3.94745e-05 4.38606e-06 DU -0.0205904 0.00482043 DUDX -691.568 -48.908 22.4803 PRESSURE: 1220 -4741.09 -144.917 -107.474 -144.917 -4784 49.7593 -107.474 49.7593 -4381.44 GPRESSURE: 1220 -4747.63 -151.871 -106.867 -144.05 -4792.46 51.0638 -100.852 50.5757 -4387.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2501.7050 3590.0754 5653.1627 12.0329 -88800.0714 1579.6205 0.0000 0.0000 0.0000 -75463.4750 0.0000 -75463.4750 -75463.4750 0.0000 -4635.5103 -4642.4637 329585.6008 -4635.5103 -4642.4637 LINE MINIMIZER BRACKET: DX 4.38606e-07 3.94745e-06 DU -0.0014491 0.00626953 DUDX -48.908 -41.775 22.4803 PRESSURE: 1221 -4741.1 -144.918 -107.477 -144.918 -4784 49.7587 -107.477 49.7587 -4381.43 GPRESSURE: 1221 -4747.64 -151.872 -106.869 -144.05 -4792.47 51.0624 -100.855 50.575 -4387.3 ENERGY: 1221 2501.7061 3590.0768 5653.1624 12.0329 -88800.0764 1579.6227 0.0000 0.0000 0.0000 -75463.4756 0.0000 -75463.4756 -75463.4756 0.0000 -4635.5129 -4642.4670 329585.6008 -4635.5129 -4642.4670 LINE MINIMIZER BRACKET: DX 3.94745e-07 3.55271e-06 DU -0.000640687 0.00691022 DUDX -41.775 -35.3485 22.4803 PRESSURE: 1222 -4741.11 -144.918 -107.48 -144.918 -4784 49.7595 -107.48 49.7595 -4381.43 GPRESSURE: 1222 -4747.65 -151.872 -106.871 -144.049 -4792.46 51.0626 -100.857 50.5756 -4387.29 ENERGY: 1222 2501.7071 3590.0780 5653.1621 12.0328 -88800.0788 1579.6247 0.0000 0.0000 0.0000 -75463.4740 0.0000 -75463.4740 -75463.4740 0.0000 -4635.5126 -4642.4674 329585.6008 -4635.5126 -4642.4674 LINE MINIMIZER BRACKET: DX 3.94745e-07 3.55271e-07 DU -0.000640687 0.0015619 DUDX -41.775 -35.3485 -29.5623 PRESSURE: 1223 -4741.1 -144.918 -107.477 -144.918 -4784 49.7587 -107.477 49.7587 -4381.43 GPRESSURE: 1223 -4747.64 -151.872 -106.869 -144.05 -4792.47 51.0624 -100.855 50.575 -4387.3 ENERGY: 1223 2501.7061 3590.0768 5653.1624 12.0329 -88800.0764 1579.6227 0.0000 0.0000 0.0000 -75463.4756 0.0000 -75463.4756 -75463.4756 0.0000 -4635.5129 -4642.4670 329585.6008 -4635.5129 -4642.4670 LINE MINIMIZER REDUCING GRADIENT FROM 14899.7 TO 14.8997 PRESSURE: 1224 -4739.86 -144.655 -108.587 -144.655 -4786.35 51.1575 -108.587 51.1575 -4395.9 GPRESSURE: 1224 -4744.05 -153.912 -110.174 -145.544 -4790.19 50.941 -104.388 51.0867 -4395.14 ENERGY: 1224 2498.0927 3589.6651 5652.7832 12.0069 -88805.4903 1582.9184 0.0000 0.0000 0.0000 -75470.0241 0.0000 -75470.0241 -75470.0241 0.0000 -4640.7067 -4643.1283 329585.6008 -4640.7067 -4643.1283 PRESSURE: 1225 -4740.26 -144.294 -109.685 -144.294 -4790.34 52.4412 -109.685 52.4412 -4411.87 GPRESSURE: 1225 -4740.59 -155.887 -113.468 -146.977 -4788.02 50.7065 -107.894 51.4831 -4403.01 ENERGY: 1225 2497.5937 3590.4217 5652.4616 12.0494 -88810.8648 1586.5128 0.0000 0.0000 0.0000 -75471.8258 0.0000 -75471.8258 -75471.8258 0.0000 -4647.4905 -4643.8753 329585.6008 -4647.4905 -4643.8753 PRESSURE: 1226 -4745.95 -143.141 -111.989 -143.141 -4803.3 54.9795 -111.989 54.9795 -4448.98 GPRESSURE: 1226 -4734.01 -159.511 -120.178 -149.543 -4784.16 50.2406 -114.972 52.2399 -4419.45 ENERGY: 1226 2505.9473 3595.4445 5651.9913 12.3401 -88821.7042 1594.5974 0.0000 0.0000 0.0000 -75461.3836 0.0000 -75461.3836 -75461.3836 0.0000 -4666.0754 -4645.8716 329585.6008 -4666.0754 -4645.8716 LINE MINIMIZER BRACKET: DX 0.000592107 0.00118421 DU -1.80163 10.4421 DUDX -7025.96 851.873 16627.2 PRESSURE: 1227 -4740.12 -144.316 -109.573 -144.316 -4789.82 52.2964 -109.573 52.2964 -4410.03 GPRESSURE: 1227 -4740.94 -155.652 -113.116 -146.8 -4788.25 50.7272 -107.519 51.4351 -4402.13 ENERGY: 1227 2497.4965 3590.2820 5652.4940 12.0414 -88810.2662 1586.1051 0.0000 0.0000 0.0000 -75471.8473 0.0000 -75471.8473 -75471.8473 0.0000 -4646.6561 -4643.7742 329585.6008 -4646.6561 -4643.7742 LINE MINIMIZER BRACKET: DX 0.000527351 6.47562e-05 DU -1.82314 0.0215117 DUDX -7025.96 -10.0077 851.873 LINE MINIMIZER REDUCING GRADIENT FROM 13497.7 TO 13.4977 PRESSURE: 1228 -4748.56 -140.95 -105.19 -140.95 -4801.96 55.3907 -105.19 55.3907 -4404.68 GPRESSURE: 1228 -4744.37 -152.855 -109.574 -143.113 -4792.3 51.6005 -104.568 53.7897 -4394.4 ENERGY: 1228 2498.5737 3588.6297 5652.0624 12.1414 -88818.8004 1589.5447 0.0000 0.0000 0.0000 -75477.8485 0.0000 -75477.8485 -75477.8485 0.0000 -4651.7352 -4643.6900 329585.6008 -4651.7352 -4643.6900 PRESSURE: 1229 -4758.27 -137.438 -100.888 -137.438 -4815.49 58.5461 -100.888 58.5461 -4400.7 GPRESSURE: 1229 -4747.86 -149.952 -106.101 -139.339 -4796.47 52.5229 -101.685 56.2153 -4386.81 ENERGY: 1229 2502.3735 3587.9221 5651.6684 12.2818 -88827.3233 1593.2417 0.0000 0.0000 0.0000 -75479.8358 0.0000 -75479.8358 -75479.8358 0.0000 -4658.1547 -4643.7147 329585.6008 -4658.1547 -4643.7147 PRESSURE: 1230 -4782.19 -130.196 -92.2637 -130.196 -4846.7 64.6362 -92.2637 64.6362 -4397.1 GPRESSURE: 1230 -4755.72 -144.072 -99.119 -131.724 -4805.2 54.1342 -95.8592 60.8549 -4372.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2518.1587 3589.3342 5650.9927 12.6824 -88844.6064 1601.4103 0.0000 0.0000 0.0000 -75472.0281 0.0000 -75472.0281 -75472.0281 0.0000 -4675.3313 -4644.4084 329585.6008 -4675.3313 -4644.4084 LINE MINIMIZER BRACKET: DX 0.000590357 0.00118071 DU -1.98731 7.80774 DUDX -6797.14 -91.5467 13336.3 PRESSURE: 1231 -4760.41 -136.744 -100.024 -136.744 -4818.35 59.1536 -100.024 59.1536 -4400.06 GPRESSURE: 1231 -4748.6 -149.385 -105.402 -138.598 -4797.31 52.6828 -101.102 56.6752 -4385.3 ENERGY: 1231 2503.4605 3587.8938 5651.5941 12.3147 -88829.0300 1594.0120 0.0000 0.0000 0.0000 -75479.7548 0.0000 -75479.7548 -75479.7548 0.0000 -4659.6035 -4643.7371 329585.6008 -4659.6035 -4643.7371 LINE MINIMIZER BRACKET: DX 0.000590357 0.000118071 DU -1.98731 0.0809824 DUDX -6797.14 -91.5467 1250.12 PRESSURE: 1232 -4758.48 -137.377 -100.8 -137.377 -4815.78 58.6041 -100.8 58.6041 -4400.63 GPRESSURE: 1232 -4747.93 -149.903 -106.03 -139.274 -4796.56 52.5363 -101.625 56.2589 -4386.65 ENERGY: 1232 2502.4773 3587.9176 5651.6609 12.2850 -88827.4911 1593.3183 0.0000 0.0000 0.0000 -75479.8320 0.0000 -75479.8320 -75479.8320 0.0000 -4658.2938 -4643.7137 329585.6008 -4658.2938 -4643.7137 LINE MINIMIZER BRACKET: DX 0.000590357 1.18071e-05 DU -1.98731 0.00380519 DUDX -6797.14 -91.5467 42.6171 PRESSURE: 1233 -4758.29 -137.43 -100.878 -137.43 -4815.52 58.553 -100.878 58.553 -4400.7 GPRESSURE: 1233 -4747.87 -149.945 -106.093 -139.331 -4796.48 52.5248 -101.678 56.2205 -4386.8 ENERGY: 1233 2502.3849 3587.9216 5651.6676 12.2822 -88827.3423 1593.2502 0.0000 0.0000 0.0000 -75479.8359 0.0000 -75479.8359 -75479.8359 0.0000 -4658.1706 -4643.7151 329585.6008 -4658.1706 -4643.7151 LINE MINIMIZER BRACKET: DX 1.30599e-06 1.05011e-05 DU -8.97217e-05 0.00389491 DUDX -91.5467 -76.7076 42.6171 PRESSURE: 1234 -4758.31 -137.424 -100.87 -137.424 -4815.55 58.5585 -100.87 58.5585 -4400.69 GPRESSURE: 1234 -4747.87 -149.94 -106.087 -139.324 -4796.49 52.5263 -101.673 56.2247 -4386.78 ENERGY: 1234 2502.3941 3587.9212 5651.6669 12.2824 -88827.3576 1593.2570 0.0000 0.0000 0.0000 -75479.8360 0.0000 -75479.8360 -75479.8360 0.0000 -4658.1834 -4643.7154 329585.6008 -4658.1834 -4643.7154 LINE MINIMIZER BRACKET: DX 1.05011e-06 9.45103e-06 DU -8.7752e-05 0.00398266 DUDX -76.7076 -64.7756 42.6171 PRESSURE: 1235 -4758.33 -137.416 -100.865 -137.416 -4815.57 58.562 -100.865 58.562 -4400.68 GPRESSURE: 1235 -4747.88 -149.934 -106.083 -139.317 -4796.49 52.5263 -101.669 56.2271 -4386.77 ENERGY: 1235 2502.4024 3587.9208 5651.6663 12.2827 -88827.3701 1593.2631 0.0000 0.0000 0.0000 -75479.8348 0.0000 -75479.8348 -75479.8348 0.0000 -4658.1935 -4643.7143 329585.6008 -4658.1935 -4643.7143 LINE MINIMIZER BRACKET: DX 1.05011e-06 9.45103e-07 DU -8.7752e-05 0.00119836 DUDX -76.7076 -64.7756 -54.0399 PRESSURE: 1236 -4758.31 -137.424 -100.87 -137.424 -4815.55 58.5585 -100.87 58.5585 -4400.69 GPRESSURE: 1236 -4747.87 -149.94 -106.087 -139.324 -4796.49 52.5263 -101.673 56.2247 -4386.78 ENERGY: 1236 2502.3941 3587.9212 5651.6669 12.2824 -88827.3576 1593.2570 0.0000 0.0000 0.0000 -75479.8360 0.0000 -75479.8360 -75479.8360 0.0000 -4658.1834 -4643.7154 329585.6008 -4658.1834 -4643.7154 LINE MINIMIZER REDUCING GRADIENT FROM 14306.1 TO 14.3061 PRESSURE: 1237 -4760.23 -149.025 -100.144 -149.025 -4817.98 54.283 -100.144 54.283 -4403.27 GPRESSURE: 1237 -4747.91 -157.2 -103.524 -146.091 -4796.66 48.6891 -100.219 54.056 -4388.16 ENERGY: 1237 2503.3528 3586.6510 5651.2267 12.3703 -88835.4444 1596.0060 0.0000 0.0000 0.0000 -75485.8378 0.0000 -75485.8378 -75485.8378 0.0000 -4660.4937 -4644.2427 329585.6008 -4660.4937 -4644.2427 PRESSURE: 1238 -4763.52 -160.576 -99.5746 -160.576 -4821.66 50.0393 -99.5746 50.0393 -4407.34 GPRESSURE: 1238 -4748.09 -164.45 -101.096 -152.85 -4796.84 44.8822 -98.9027 51.9168 -4389.78 ENERGY: 1238 2506.9424 3586.2616 5650.8214 12.4840 -88843.5459 1598.9857 0.0000 0.0000 0.0000 -75488.0508 0.0000 -75488.0508 -75488.0508 0.0000 -4664.1737 -4644.9029 329585.6008 -4664.1737 -4644.9029 PRESSURE: 1239 -4774.62 -183.575 -98.7501 -183.575 -4832.97 41.4921 -98.7501 41.4921 -4419.44 GPRESSURE: 1239 -4749.34 -178.962 -96.5032 -166.405 -4797.41 37.2228 -96.5274 47.5948 -4393.23 ENERGY: 1239 2522.0088 3588.1303 5650.1161 12.7893 -88859.8230 1605.6377 0.0000 0.0000 0.0000 -75481.1408 0.0000 -75481.1408 -75481.1408 0.0000 -4675.6764 -4646.6614 329585.6008 -4675.6764 -4646.6614 LINE MINIMIZER BRACKET: DX 0.000549137 0.00109827 DU -2.21304 6.91006 DUDX -7451.05 -596.336 13115.7 PRESSURE: 1240 -4764.38 -162.898 -99.4802 -162.898 -4822.56 49.1794 -99.4802 49.1794 -4408.31 GPRESSURE: 1240 -4748.19 -165.914 -100.628 -154.22 -4796.89 44.1125 -98.6574 51.4788 -4390.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2507.9759 3586.2896 5650.7445 12.5099 -88845.1772 1599.6093 0.0000 0.0000 0.0000 -75488.0480 0.0000 -75488.0480 -75488.0480 0.0000 -4665.0846 -4645.0624 329585.6008 -4665.0846 -4645.0624 LINE MINIMIZER BRACKET: DX 0.000549137 0.000109827 DU -2.21304 0.00283068 DUDX -7451.05 -596.336 774.7 PRESSURE: 1241 -4763.94 -161.69 -99.5172 -161.69 -4822.08 49.6234 -99.5172 49.6234 -4407.81 GPRESSURE: 1241 -4748.15 -165.153 -100.86 -153.508 -4796.86 44.5096 -98.7739 51.7028 -4389.95 ENERGY: 1241 2507.4246 3586.2706 5650.7843 12.4963 -88844.3319 1599.2834 0.0000 0.0000 0.0000 -75488.0726 0.0000 -75488.0726 -75488.0726 0.0000 -4664.6084 -4644.9838 329585.6008 -4664.6084 -4644.9838 LINE MINIMIZER BRACKET: DX 5.26386e-05 5.71887e-05 DU -0.0217826 0.0246133 DUDX -596.336 60.7581 774.7 PRESSURE: 1242 -4763.9 -161.582 -99.5298 -161.582 -4822.04 49.6612 -99.5298 49.6612 -4407.75 GPRESSURE: 1242 -4748.15 -165.085 -100.891 -153.446 -4796.85 44.543 -98.7935 51.72 -4389.92 ENERGY: 1242 2507.3753 3586.2694 5650.7880 12.4951 -88844.2520 1599.2535 0.0000 0.0000 0.0000 -75488.0706 0.0000 -75488.0706 -75488.0706 0.0000 -4664.5628 -4644.9741 329585.6008 -4664.5628 -4644.9741 LINE MINIMIZER BRACKET: DX 5.26386e-06 5.71887e-05 DU -0.00196057 0.0246133 DUDX -4.96852 60.7581 774.7 LINE MINIMIZER REDUCING GRADIENT FROM 13070.4 TO 13.0704 PRESSURE: 1243 -4749.27 -159.659 -102.438 -159.659 -4802.21 48.4134 -102.438 48.4134 -4393.97 GPRESSURE: 1243 -4739.07 -160.3 -103.871 -149.102 -4785.06 45.1044 -103.232 52.2234 -4379.94 ENERGY: 1243 2505.7924 3585.1079 5650.5166 12.4516 -88849.7918 1602.3227 0.0000 0.0000 0.0000 -75493.6006 0.0000 -75493.6006 -75493.6006 0.0000 -4648.4839 -4634.6900 329585.6008 -4648.4839 -4634.6900 PRESSURE: 1244 -4735.98 -157.748 -105.359 -157.748 -4783.54 47.118 -105.359 47.118 -4381.44 GPRESSURE: 1244 -4730.24 -155.53 -106.861 -144.782 -4773.29 45.6524 -107.685 52.7168 -4370.13 ENERGY: 1244 2506.5130 3584.7612 5650.2843 12.4521 -88855.3530 1605.6119 0.0000 0.0000 0.0000 -75495.7305 0.0000 -75495.7305 -75495.7305 0.0000 -4633.6558 -4624.5509 329585.6008 -4633.6558 -4624.5509 PRESSURE: 1245 -4713.49 -153.741 -111.293 -153.741 -4749.86 44.4682 -111.293 44.4682 -4359.88 GPRESSURE: 1245 -4713.31 -145.829 -112.929 -135.992 -4750.07 46.7927 -116.679 53.7432 -4350.79 ENERGY: 1245 2514.8578 3586.5161 5649.9365 12.5848 -88866.5359 1612.8594 0.0000 0.0000 0.0000 -75489.7812 0.0000 -75489.7812 -75489.7812 0.0000 -4607.7401 -4604.7262 329585.6008 -4607.7401 -4604.7262 LINE MINIMIZER BRACKET: DX 0.000554071 0.00110814 DU -2.12985 5.94927 DUDX -6938.25 -804.177 11472.5 PRESSURE: 1246 -4733.43 -157.344 -105.932 -157.344 -4779.93 46.8594 -105.932 46.8594 -4379.04 GPRESSURE: 1246 -4728.44 -154.555 -107.447 -143.898 -4770.92 45.7665 -108.564 52.8205 -4368.14 ENERGY: 1246 2506.9334 3584.7897 5650.2425 12.4575 -88856.4334 1606.2964 0.0000 0.0000 0.0000 -75495.7140 0.0000 -75495.7140 -75495.7140 0.0000 -4630.7998 -4622.5017 329585.6008 -4630.7998 -4622.5017 LINE MINIMIZER BRACKET: DX 0.000554071 0.000110814 DU -2.12985 0.0165198 DUDX -6938.25 -804.177 422.97 PRESSURE: 1247 -4734.92 -157.583 -105.601 -157.583 -4782.03 47.0035 -105.601 47.0035 -4380.4 GPRESSURE: 1247 -4729.5 -155.125 -107.109 -144.414 -4772.3 45.6955 -108.056 52.7558 -4369.27 ENERGY: 1247 2506.6791 3584.7692 5650.2665 12.4541 -88855.8117 1605.8995 0.0000 0.0000 0.0000 -75495.7432 0.0000 -75495.7432 -75495.7432 0.0000 -4632.4486 -4623.6892 329585.6008 -4632.4486 -4623.6892 LINE MINIMIZER BRACKET: DX 4.67422e-05 6.40721e-05 DU -0.0126937 0.0292135 DUDX -804.177 -286.53 422.97 PRESSURE: 1248 -4734.65 -157.537 -105.656 -157.537 -4781.64 46.9823 -105.656 46.9823 -4380.15 GPRESSURE: 1248 -4729.31 -155.015 -107.166 -144.314 -4772.05 45.7164 -108.145 52.7749 -4369.06 ENERGY: 1248 2506.7258 3584.7723 5650.2618 12.4547 -88855.9439 1605.9759 0.0000 0.0000 0.0000 -75495.7534 0.0000 -75495.7534 -75495.7534 0.0000 -4632.1436 -4623.4751 329585.6008 -4632.1436 -4623.4751 LINE MINIMIZER BRACKET: DX 1.2363e-05 5.1709e-05 DU -0.0101647 0.0393782 DUDX -286.53 -149.631 422.97 PRESSURE: 1249 -4734.53 -157.518 -105.685 -157.518 -4781.47 46.9729 -105.685 46.9729 -4380.04 GPRESSURE: 1249 -4729.23 -154.97 -107.195 -144.273 -4771.94 45.7244 -108.188 52.7827 -4368.97 ENERGY: 1249 2506.7456 3584.7737 5650.2599 12.4550 -88855.9962 1606.0078 0.0000 0.0000 0.0000 -75495.7542 0.0000 -75495.7542 -75495.7542 0.0000 -4632.0128 -4623.3817 329585.6008 -4632.0128 -4623.3817 LINE MINIMIZER BRACKET: DX 5.1709e-06 4.65381e-05 DU -0.000818185 0.0401964 DUDX -149.631 -92.3728 422.97 PRESSURE: 1250 -4734.42 -157.504 -105.71 -157.504 -4781.3 46.9598 -105.71 46.9598 -4379.94 GPRESSURE: 1250 -4729.15 -154.932 -107.22 -144.238 -4771.83 45.7265 -108.226 52.7844 -4368.89 TIMING: 1250 CPU: 183.167, 0.143805/step Wall: 183.167, 0.143805/step, 0.109851 hours remaining, 2578.804688 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 2506.7637 3584.7751 5650.2581 12.4552 -88856.0360 1606.0366 0.0000 0.0000 0.0000 -75495.7473 0.0000 -75495.7473 -75495.7473 0.0000 -4631.8864 -4623.2887 329585.6008 -4631.8864 -4623.2887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 5.1709e-06 4.65381e-06 DU -0.000818185 0.00690597 DUDX -149.631 -92.3728 -40.8389 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 0.031 seconds, 2580.305 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, 2580.562 MB of memory in use PRESSURE: 1251 -4734.53 -157.518 -105.685 -157.518 -4781.47 46.9729 -105.685 46.9729 -4380.04 GPRESSURE: 1251 -4729.23 -154.97 -107.195 -144.273 -4771.94 45.7244 -108.188 52.7827 -4368.97 ENERGY: 1251 2506.7456 3584.7737 5650.2599 12.4550 -88855.9962 1606.0078 0.0000 0.0000 0.0000 -75495.7542 0.0000 -75495.7542 -75495.7542 0.0000 -4632.0128 -4623.3817 329585.6008 -4632.0128 -4623.3817 LINE MINIMIZER REDUCING GRADIENT FROM 13873.3 TO 13.8733 PRESSURE: 1252 -4727.42 -155.27 -105.204 -155.27 -4774.51 46.0933 -105.204 46.0933 -4363.86 GPRESSURE: 1252 -4728.08 -153.774 -106.057 -143.566 -4772.57 44.3102 -107.87 51.4684 -4358.56 ENERGY: 1252 2505.1170 3583.5285 5650.0299 12.3833 -88862.5580 1610.1057 0.0000 0.0000 0.0000 -75501.3937 0.0000 -75501.3937 -75501.3937 0.0000 -4621.9303 -4619.7372 329585.6008 -4621.9303 -4619.7372 PRESSURE: 1253 -4721.61 -152.883 -104.669 -152.883 -4768.82 45.2326 -104.669 45.2326 -4348.86 GPRESSURE: 1253 -4727.15 -152.445 -104.881 -142.746 -4773.38 42.9538 -107.522 50.2035 -4348.25 ENERGY: 1253 2505.5301 3583.0692 5649.8419 12.3515 -88869.1618 1614.4059 0.0000 0.0000 0.0000 -75503.9632 0.0000 -75503.9632 -75503.9632 0.0000 -4613.0967 -4616.2614 329585.6008 -4613.0967 -4616.2614 PRESSURE: 1254 -4713.72 -148.651 -103.362 -148.651 -4761.01 43.4656 -103.362 43.4656 -4322.52 GPRESSURE: 1254 -4725.77 -150.317 -102.361 -141.685 -4775.3 40.2905 -106.648 47.7252 -4328.09 ENERGY: 1254 2512.4866 3584.5089 5649.5933 12.4063 -88882.4213 1623.6172 0.0000 0.0000 0.0000 -75499.8091 0.0000 -75499.8091 -75499.8091 0.0000 -4599.0851 -4609.7179 329585.6008 -4599.0851 -4609.7179 LINE MINIMIZER BRACKET: DX 0.000518631 0.00103726 DU -2.56953 4.15412 DUDX -7924.43 -1972.43 9945.77 PRESSURE: 1255 -4719.99 -152.143 -104.464 -152.143 -4767.17 44.9458 -104.464 44.9458 -4344.19 GPRESSURE: 1255 -4726.9 -152.052 -104.472 -142.525 -4773.63 42.5094 -107.382 49.7913 -4344.9 ENERGY: 1255 2506.1146 3583.0902 5649.7892 12.3497 -88871.3448 1615.8694 0.0000 0.0000 0.0000 -75504.1316 0.0000 -75504.1316 -75504.1316 0.0000 -4610.4492 -4615.1446 329585.6008 -4610.4492 -4615.1446 LINE MINIMIZER BRACKET: DX 0.000171141 0.000866121 DU -0.168394 4.32252 DUDX -1972.43 -7.13504 9945.77 LINE MINIMIZER REDUCING GRADIENT FROM 14945.7 TO 14.9457 PRESSURE: 1256 -4710.74 -154.62 -105.309 -154.62 -4759.87 46.1188 -105.309 46.1188 -4347.61 GPRESSURE: 1256 -4716.47 -154.771 -102.829 -145.901 -4765.94 41.6048 -106.68 49.2349 -4347.77 ENERGY: 1256 2506.0426 3583.1763 5649.4904 12.2784 -88880.9170 1620.4777 0.0000 0.0000 0.0000 -75509.4516 0.0000 -75509.4516 -75509.4516 0.0000 -4606.0743 -4610.0606 329585.6008 -4606.0743 -4610.0606 PRESSURE: 1257 -4702.97 -157.124 -106.149 -157.124 -4753.92 47.2223 -106.149 47.2223 -4352.35 GPRESSURE: 1257 -4706.37 -157.546 -101.197 -149.336 -4758.45 40.6572 -105.991 48.6489 -4350.86 ENERGY: 1257 2508.7910 3584.0496 5649.2168 12.2363 -88890.5297 1625.2881 0.0000 0.0000 0.0000 -75510.9479 0.0000 -75510.9479 -75510.9479 0.0000 -4603.0809 -4605.2260 329585.6008 -4603.0809 -4605.2260 PRESSURE: 1258 -4691.7 -162.182 -107.512 -162.182 -4746.26 49.6059 -107.512 49.6059 -4365.67 GPRESSURE: 1258 -4687.01 -163.237 -97.671 -156.364 -4744.3 39.0433 -104.348 47.7343 -4357.53 ENERGY: 1258 2522.7466 3588.1628 5648.7448 12.2422 -88909.8602 1635.5211 0.0000 0.0000 0.0000 -75502.4427 0.0000 -75502.4427 -75502.4427 0.0000 -4601.2126 -4596.2816 329585.6008 -4601.2126 -4596.2816 LINE MINIMIZER BRACKET: DX 0.000485542 0.000971084 DU -1.49626 8.50521 DUDX -7048.87 852.372 16673 PRESSURE: 1259 -4703.72 -156.839 -106.071 -156.839 -4754.48 47.1161 -106.071 47.1161 -4351.76 GPRESSURE: 1259 -4707.43 -157.229 -101.386 -148.947 -4759.24 40.771 -106.077 48.7226 -4350.5 ENERGY: 1259 2508.3570 3583.9169 5649.2452 12.2395 -88889.4718 1624.7572 0.0000 0.0000 0.0000 -75510.9559 0.0000 -75510.9559 -75510.9559 0.0000 -4603.3213 -4605.7196 329585.6008 -4603.3213 -4605.7196 LINE MINIMIZER BRACKET: DX 0.000432941 5.26007e-05 DU -1.50432 0.00806641 DUDX -7048.87 -3.78103 852.372 LINE MINIMIZER REDUCING GRADIENT FROM 13333.5 TO 13.3335 PRESSURE: 1260 -4709.62 -157.115 -107.808 -157.115 -4752.92 45.9907 -107.808 45.9907 -4349.83 GPRESSURE: 1260 -4707.52 -156.505 -102.605 -149.447 -4753.41 39.1564 -106.994 46.8405 -4346.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2507.8937 3585.1365 5648.8595 12.1743 -88899.0104 1628.8329 0.0000 0.0000 0.0000 -75516.1136 0.0000 -75516.1136 -75516.1136 0.0000 -4604.1199 -4602.5191 329585.6008 -4604.1199 -4602.5191 PRESSURE: 1261 -4716.75 -157.307 -109.53 -157.307 -4752.58 44.8259 -109.53 44.8259 -4349.06 GPRESSURE: 1261 -4707.81 -155.73 -103.823 -149.891 -4747.81 37.5433 -107.921 44.9539 -4342.95 ENERGY: 1261 2509.4454 3587.0889 5648.5059 12.1450 -88908.6277 1633.0861 0.0000 0.0000 0.0000 -75518.3563 0.0000 -75518.3563 -75518.3563 0.0000 -4606.1291 -4599.5194 329585.6008 -4606.1291 -4599.5194 PRESSURE: 1262 -4734.86 -157.613 -112.819 -157.613 -4755.41 42.4852 -112.819 42.4852 -4350.65 GPRESSURE: 1262 -4709.14 -154.181 -106.17 -150.799 -4737.03 34.4369 -109.68 41.2868 -4335.79 ENERGY: 1262 2518.5893 3593.1942 5647.8946 12.1970 -88927.9828 1642.1336 0.0000 0.0000 0.0000 -75513.9741 0.0000 -75513.9741 -75513.9741 0.0000 -4613.6384 -4593.9876 329585.6008 -4613.6384 -4593.9876 LINE MINIMIZER BRACKET: DX 0.000500762 0.00100152 DU -2.24269 4.38217 DUDX -7417.48 -1498.37 10351.6 PRESSURE: 1263 -4718.81 -157.331 -109.961 -157.331 -4752.7 44.5817 -109.961 44.5817 -4349.04 GPRESSURE: 1263 -4707.96 -155.515 -104.133 -149.984 -4746.42 37.1904 -108.154 44.5328 -4342.02 ENERGY: 1263 2510.1637 3587.7043 5648.4208 12.1434 -88911.1059 1634.1998 0.0000 0.0000 0.0000 -75518.4739 0.0000 -75518.4739 -75518.4739 0.0000 -4606.8500 -4598.8015 329585.6008 -4606.8500 -4598.8015 LINE MINIMIZER BRACKET: DX 0.00012774 0.000873785 DU -0.117643 4.49982 DUDX -1498.37 12.2153 10351.6 LINE MINIMIZER REDUCING GRADIENT FROM 12354.9 TO 12.3549 PRESSURE: 1264 -4716.27 -156.905 -108.934 -156.905 -4758.16 44.2987 -108.934 44.2987 -4344.82 GPRESSURE: 1264 -4706.02 -157.186 -105.049 -152.535 -4751.78 37.9092 -108.181 44.1956 -4337.21 ENERGY: 1264 2507.9210 3587.6434 5648.0580 12.0962 -88918.4693 1639.1534 0.0000 0.0000 0.0000 -75523.5972 0.0000 -75523.5972 -75523.5972 0.0000 -4606.4173 -4598.3351 329585.6008 -4606.4173 -4598.3351 PRESSURE: 1265 -4714.87 -156.45 -107.959 -156.45 -4764.64 44.0529 -107.959 44.0529 -4341.61 GPRESSURE: 1265 -4704.3 -158.845 -106.029 -155.07 -4757.23 38.689 -108.277 43.9269 -4332.55 ENERGY: 1265 2507.0717 3588.1331 5647.7219 12.0738 -88925.9182 1644.2389 0.0000 0.0000 0.0000 -75526.6788 0.0000 -75526.6788 -75526.6788 0.0000 -4607.0425 -4598.0269 329585.6008 -4607.0425 -4598.0269 PRESSURE: 1266 -4714.99 -155.503 -105.862 -155.503 -4780.57 43.4589 -105.862 43.4589 -4337.82 GPRESSURE: 1266 -4701.08 -162.162 -107.899 -160.157 -4768.32 40.2253 -108.393 43.3559 -4323.24 ENERGY: 1266 2509.5548 3590.7636 5647.1294 12.1023 -88940.7844 1654.8089 0.0000 0.0000 0.0000 -75526.4254 0.0000 -75526.4254 -75526.4254 0.0000 -4611.1236 -4597.5444 329585.6008 -4611.1236 -4597.5444 LINE MINIMIZER BRACKET: DX 0.000500935 0.00100187 DU -3.0816 0.253347 DUDX -8156.02 -3956.3 4449.12 PRESSURE: 1267 -4714.41 -155.995 -106.984 -155.995 -4771.61 43.7727 -106.984 43.7727 -4339.36 GPRESSURE: 1267 -4702.72 -160.388 -106.906 -157.443 -4762.39 39.3977 -108.332 43.6433 -4328.13 ENERGY: 1267 2507.5441 3589.0952 5647.4302 12.0750 -88932.8855 1649.1398 0.0000 0.0000 0.0000 -75527.6012 0.0000 -75527.6012 -75527.6012 0.0000 -4608.4621 -4597.7493 329585.6008 -4608.4621 -4597.7493 LINE MINIMIZER BRACKET: DX 0.00047084 0.000531029 DU -0.922422 1.17577 DUDX -3956.3 -7.04934 4449.12 LINE MINIMIZER REDUCING GRADIENT FROM 14349.2 TO 14.3492 PRESSURE: 1268 -4709.7 -151.455 -109.19 -151.455 -4766.05 43.0613 -109.19 43.0613 -4347.43 GPRESSURE: 1268 -4700.77 -157.942 -109.196 -154.713 -4757.74 38.6572 -110.791 43.0483 -4335.55 ENERGY: 1268 2506.0374 3589.1988 5647.0131 12.1231 -88940.4063 1653.2388 0.0000 0.0000 0.0000 -75532.7952 0.0000 -75532.7952 -75532.7952 0.0000 -4607.7252 -4598.0197 329585.6008 -4607.7252 -4598.0197 PRESSURE: 1269 -4706.06 -146.925 -111.34 -146.925 -4761.63 42.3624 -111.34 42.3624 -4356.6 GPRESSURE: 1269 -4698.9 -155.505 -111.417 -151.983 -4753.24 37.9621 -113.194 42.4963 -4343.13 ENERGY: 1269 2506.3738 3589.9158 5646.6244 12.1990 -88947.9264 1657.4761 0.0000 0.0000 0.0000 -75535.3374 0.0000 -75535.3374 -75535.3374 0.0000 -4608.0992 -4598.4238 329585.6008 -4608.0992 -4598.4238 PRESSURE: 1270 -4702.1 -137.638 -115.411 -137.638 -4756.28 41.0792 -115.411 41.0792 -4378.63 GPRESSURE: 1270 -4695.48 -150.363 -115.59 -146.279 -4744.71 36.7832 -117.756 41.6117 -4359.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2512.5762 3593.1924 5645.9313 12.4348 -88963.1003 1666.3704 0.0000 0.0000 0.0000 -75532.5951 0.0000 -75532.5951 -75532.5951 0.0000 -4612.3353 -4599.7888 329585.6008 -4612.3353 -4599.7888 LINE MINIMIZER BRACKET: DX 0.000451746 0.000903493 DU -2.54218 2.74225 DUDX -8539.41 -2726.01 8913.46 PRESSURE: 1271 -4704.68 -144.753 -112.299 -144.753 -4759.93 42.0406 -112.299 42.0406 -4361.42 GPRESSURE: 1271 -4698.01 -154.316 -112.406 -150.665 -4751.14 37.6502 -114.273 42.2587 -4346.88 ENERGY: 1271 2507.1753 3590.4690 5646.4503 12.2446 -88951.4957 1659.5296 0.0000 0.0000 0.0000 -75535.6268 0.0000 -75535.6268 -75535.6268 0.0000 -4608.6764 -4598.6744 329585.6008 -4608.6764 -4598.6744 LINE MINIMIZER BRACKET: DX 0.000213752 0.00068974 DU -0.289472 3.03173 DUDX -2726.01 25.9463 8913.46 PRESSURE: 1272 -4704.83 -144.967 -112.2 -144.967 -4760.07 42.0875 -112.2 42.0875 -4360.94 GPRESSURE: 1272 -4698.11 -154.432 -112.303 -150.795 -4751.33 37.6965 -114.161 42.2962 -4346.51 ENERGY: 1272 2507.0766 3590.4075 5646.4675 12.2398 -88951.1431 1659.3228 0.0000 0.0000 0.0000 -75535.6290 0.0000 -75535.6290 -75535.6290 0.0000 -4608.6127 -4598.6534 329585.6008 -4608.6127 -4598.6534 LINE MINIMIZER BRACKET: DX 0.000192377 2.13752e-05 DU -0.291617 0.00214461 DUDX -2726.01 -249.301 25.9463 PRESSURE: 1273 -4704.79 -144.892 -112.238 -144.892 -4760.02 42.0724 -112.238 42.0724 -4361.12 GPRESSURE: 1273 -4698.09 -154.392 -112.342 -150.75 -4751.27 37.6813 -114.203 42.2842 -4346.65 ENERGY: 1273 2507.1113 3590.4293 5646.4613 12.2415 -88951.2743 1659.3965 0.0000 0.0000 0.0000 -75535.6344 0.0000 -75535.6344 -75535.6344 0.0000 -4608.6415 -4598.6674 329585.6008 -4608.6415 -4598.6674 LINE MINIMIZER BRACKET: DX 7.62067e-06 1.37546e-05 DU -0.0054015 0.00754612 DUDX -249.301 -151.256 25.9463 PRESSURE: 1274 -4704.77 -144.876 -112.244 -144.876 -4760.01 42.0704 -112.244 42.0704 -4361.15 GPRESSURE: 1274 -4698.08 -154.384 -112.349 -150.74 -4751.25 37.6795 -114.211 42.2829 -4346.67 ENERGY: 1274 2507.1181 3590.4336 5646.4602 12.2418 -88951.2976 1659.4109 0.0000 0.0000 0.0000 -75535.6331 0.0000 -75535.6331 -75535.6331 0.0000 -4608.6446 -4598.6676 329585.6008 -4608.6446 -4598.6676 LINE MINIMIZER BRACKET: DX 7.62067e-06 1.4863e-06 DU -0.0054015 0.00128254 DUDX -249.301 -151.256 -132.105 PRESSURE: 1275 -4704.79 -144.892 -112.238 -144.892 -4760.02 42.0724 -112.238 42.0724 -4361.12 GPRESSURE: 1275 -4698.09 -154.392 -112.342 -150.75 -4751.27 37.6813 -114.203 42.2842 -4346.65 ENERGY: 1275 2507.1113 3590.4293 5646.4613 12.2415 -88951.2743 1659.3965 0.0000 0.0000 0.0000 -75535.6344 0.0000 -75535.6344 -75535.6344 0.0000 -4608.6415 -4598.6674 329585.6008 -4608.6415 -4598.6674 LINE MINIMIZER REDUCING GRADIENT FROM 16773.6 TO 16.7736 PRESSURE: 1276 -4704.86 -145.437 -111.104 -145.437 -4759.43 43.2695 -111.104 43.2695 -4350.31 GPRESSURE: 1276 -4698.89 -154.611 -111.261 -150.946 -4750.82 40.0515 -112.003 44.6722 -4337.17 ENERGY: 1276 2507.2834 3590.6974 5645.9365 12.2865 -88960.6667 1663.2103 0.0000 0.0000 0.0000 -75541.2525 0.0000 -75541.2525 -75541.2525 0.0000 -4604.8689 -4595.6236 329585.6008 -4604.8689 -4595.6236 PRESSURE: 1277 -4706.28 -145.904 -110.002 -145.904 -4759.97 44.4661 -110.002 44.4661 -4340.81 GPRESSURE: 1277 -4699.9 -154.762 -110.199 -151.064 -4750.35 42.4638 -109.823 47.106 -4327.92 ENERGY: 1277 2509.3489 3591.6590 5645.4417 12.3624 -88970.0505 1667.1707 0.0000 0.0000 0.0000 -75544.0676 0.0000 -75544.0676 -75544.0676 0.0000 -4602.3541 -4592.7227 329585.6008 -4602.3541 -4592.7227 PRESSURE: 1278 -4712.76 -146.762 -107.678 -146.762 -4765.15 46.7654 -107.678 46.7654 -4325.51 GPRESSURE: 1278 -4702.14 -154.991 -107.927 -151.236 -4750.07 47.3405 -105.304 52.0207 -4309.91 ENERGY: 1278 2519.1606 3595.6615 5644.5422 12.6041 -88988.8300 1675.5378 0.0000 0.0000 0.0000 -75541.3238 0.0000 -75541.3238 -75541.3238 0.0000 -4601.1401 -4587.3774 329585.6008 -4601.1401 -4587.3774 LINE MINIMIZER BRACKET: DX 0.000414243 0.000828486 DU -2.81513 2.74385 DUDX -10098.3 -3421.79 9939.17 PRESSURE: 1279 -4707.4 -146.097 -109.407 -146.097 -4760.84 45.0774 -109.407 45.0774 -4336.5 GPRESSURE: 1279 -4700.38 -154.793 -109.623 -151.082 -4750.27 43.7128 -108.675 48.3655 -4323.33 ENERGY: 1279 2511.1241 3592.4133 5645.2018 12.4126 -88974.8359 1669.2399 0.0000 0.0000 0.0000 -75544.4442 0.0000 -75544.4442 -75544.4442 0.0000 -4601.5821 -4591.3260 329585.6008 -4601.5821 -4591.3260 LINE MINIMIZER BRACKET: DX 0.000210502 0.000617984 DU -0.37659 3.12044 DUDX -3421.79 -27.6079 9939.17 PRESSURE: 1280 -4707.78 -146.157 -109.231 -146.157 -4761.15 45.2641 -109.231 45.2641 -4335.24 GPRESSURE: 1280 -4700.51 -154.805 -109.453 -151.09 -4750.24 44.089 -108.333 48.7439 -4321.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2511.7380 3592.6688 5645.1328 12.4288 -88976.2178 1669.8547 0.0000 0.0000 0.0000 -75544.3947 0.0000 -75544.3947 -75544.3947 0.0000 -4601.3905 -4590.8946 329585.6008 -4601.3905 -4590.8946 LINE MINIMIZER BRACKET: DX 0.000210502 6.17984e-05 DU -0.37659 0.0495551 DUDX -3421.79 -27.6079 968.508 PRESSURE: 1281 -4707.44 -146.101 -109.392 -146.101 -4760.87 45.0981 -109.392 45.0981 -4336.36 GPRESSURE: 1281 -4700.4 -154.793 -109.608 -151.081 -4750.26 43.7519 -108.643 48.4049 -4323.17 ENERGY: 1281 2511.1836 3592.4382 5645.1948 12.4142 -88974.9703 1669.3013 0.0000 0.0000 0.0000 -75544.4383 0.0000 -75544.4383 -75544.4383 0.0000 -4601.5572 -4591.2782 329585.6008 -4601.5572 -4591.2782 LINE MINIMIZER BRACKET: DX 0.000210502 6.17984e-06 DU -0.37659 0.00596906 DUDX -3421.79 -27.6079 71.9934 PRESSURE: 1282 -4707.41 -146.097 -109.405 -146.097 -4760.84 45.0809 -109.405 45.0809 -4336.49 GPRESSURE: 1282 -4700.39 -154.793 -109.621 -151.082 -4750.26 43.7182 -108.671 48.371 -4323.31 ENERGY: 1282 2511.1300 3592.4158 5645.2011 12.4127 -88974.8489 1669.2461 0.0000 0.0000 0.0000 -75544.4432 0.0000 -75544.4432 -75544.4432 0.0000 -4601.5790 -4591.3206 329585.6008 -4601.5790 -4591.3206 LINE MINIMIZER BRACKET: DX 0.000210502 6.17984e-07 DU -0.37659 0.00108252 DUDX -3421.79 -27.6079 -17.6499 PRESSURE: 1283 -4707.4 -146.097 -109.407 -146.097 -4760.84 45.0774 -109.407 45.0774 -4336.5 GPRESSURE: 1283 -4700.38 -154.793 -109.623 -151.082 -4750.27 43.7128 -108.675 48.3655 -4323.33 ENERGY: 1283 2511.1241 3592.4133 5645.2018 12.4126 -88974.8359 1669.2399 0.0000 0.0000 0.0000 -75544.4442 0.0000 -75544.4442 -75544.4442 0.0000 -4601.5821 -4591.3260 329585.6008 -4601.5821 -4591.3260 LINE MINIMIZER REDUCING GRADIENT FROM 13873.6 TO 13.8736 PRESSURE: 1284 -4700.45 -147.52 -109.374 -147.52 -4757.02 43.6025 -109.374 43.6025 -4334.54 GPRESSURE: 1284 -4695.1 -153.774 -111.563 -150.04 -4747.43 43.9221 -108.733 47.738 -4321.17 ENERGY: 1284 2510.4503 3592.2040 5644.8270 12.3483 -88982.7955 1673.3827 0.0000 0.0000 0.0000 -75549.5833 0.0000 -75549.5833 -75549.5833 0.0000 -4597.3345 -4587.8985 329585.6008 -4597.3345 -4587.8985 PRESSURE: 1285 -4694.62 -148.9 -109.186 -148.9 -4754.16 42.0998 -109.186 42.0998 -4333.64 GPRESSURE: 1285 -4689.97 -152.738 -113.366 -148.982 -4744.61 44.1397 -108.646 47.1233 -4319.18 ENERGY: 1285 2511.1756 3592.4815 5644.4793 12.3073 -88990.7688 1677.6343 0.0000 0.0000 0.0000 -75552.6909 0.0000 -75552.6909 -75552.6909 0.0000 -4594.1375 -4584.5877 329585.6008 -4594.1375 -4584.5877 PRESSURE: 1286 -4686.13 -151.455 -108.78 -151.455 -4751.93 39.0717 -108.78 39.0717 -4334.93 GPRESSURE: 1286 -4680.01 -150.535 -116.989 -146.74 -4739.53 44.6777 -108.481 45.9744 -4315.69 ENERGY: 1286 2516.8330 3594.4960 5643.8653 12.2953 -89006.8454 1686.4685 0.0000 0.0000 0.0000 -75552.8872 0.0000 -75552.8872 -75552.8872 0.0000 -4590.9966 -4578.4110 329585.6008 -4590.9966 -4578.4110 PRESSURE: 1287 -4682.12 -156.306 -108.039 -156.306 -4760.05 32.4552 -108.039 32.4552 -4349.27 GPRESSURE: 1287 -4661.46 -146.132 -124.481 -142.304 -4730.33 45.6752 -108.324 43.5282 -4309.92 ENERGY: 1287 2545.0631 3604.3561 5642.9634 12.5504 -89039.0457 1705.4966 0.0000 0.0000 0.0000 -75528.6161 0.0000 -75528.6161 -75528.6161 0.0000 -4597.1468 -4567.2365 329585.6008 -4597.1468 -4567.2365 LINE MINIMIZER BRACKET: DX 0.000890995 0.00178199 DU -0.196241 24.2711 DUDX -4772.95 4358.48 22743.9 PRESSURE: 1288 -4689.59 -150.255 -108.991 -150.255 -4752.44 40.5343 -108.991 40.5343 -4333.77 GPRESSURE: 1288 -4684.65 -151.584 -115.273 -147.81 -4741.88 44.4226 -108.577 46.5249 -4317.25 ENERGY: 1288 2513.4399 3593.2946 5644.1440 12.2894 -88999.1558 1682.2084 0.0000 0.0000 0.0000 -75553.7795 0.0000 -75553.7795 -75553.7795 0.0000 -4591.9318 -4581.2600 329585.6008 -4591.9318 -4581.2600 LINE MINIMIZER BRACKET: DX 0.000466927 0.000424068 DU -1.08856 0.892315 DUDX -4772.95 8.20716 4358.48 LINE MINIMIZER REDUCING GRADIENT FROM 13899.4 TO 13.8994 PRESSURE: 1289 -4683.43 -150.268 -105.115 -150.268 -4740.52 37.8926 -105.115 37.8926 -4324.01 GPRESSURE: 1289 -4687.77 -150.34 -110.163 -145.338 -4736.95 42.0989 -103.173 43.8347 -4321.07 ENERGY: 1289 2511.4828 3591.7500 5643.6146 12.0131 -89010.0994 1689.2812 0.0000 0.0000 0.0000 -75561.9577 0.0000 -75561.9577 -75561.9577 0.0000 -4582.6508 -4581.9334 329585.6008 -4582.6508 -4581.9334 PRESSURE: 1290 -4681.14 -150.432 -101.278 -150.432 -4732.57 35.1464 -101.278 35.1464 -4318.23 GPRESSURE: 1290 -4691.19 -149.222 -105.086 -143.013 -4732.34 39.863 -97.8082 41.2374 -4325.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2514.6577 3592.2385 5643.1665 11.8241 -89021.0190 1696.7535 0.0000 0.0000 0.0000 -75562.3786 0.0000 -75562.3786 -75562.3786 0.0000 -4577.3123 -4582.9912 329585.6008 -4577.3123 -4582.9912 PRESSURE: 1291 -4689.16 -151.072 -93.4392 -151.072 -4729.25 29.0336 -93.4392 29.0336 -4318.61 GPRESSURE: 1291 -4699.9 -147.206 -94.7309 -138.664 -4724.65 35.3961 -86.879 36.0348 -4335.9 ENERGY: 1291 2536.4105 3599.3194 5642.5158 11.7078 -89043.2800 1712.9408 0.0000 0.0000 0.0000 -75540.3857 0.0000 -75540.3857 -75540.3857 0.0000 -4579.0074 -4586.8175 329585.6008 -4579.0074 -4586.8175 LINE MINIMIZER BRACKET: DX 0.00086251 0.00172502 DU -0.420949 21.9929 DUDX -5035.51 3838.9 21654.5 PRESSURE: 1292 -4681.68 -150.36 -102.993 -150.36 -4735.56 36.3465 -102.993 36.3465 -4320.3 GPRESSURE: 1292 -4689.64 -149.72 -107.351 -144.043 -4734.3 40.815 -100.204 42.3467 -4323.44 ENERGY: 1292 2512.6161 3591.7709 5643.3552 11.8971 -89016.1656 1693.3888 0.0000 0.0000 0.0000 -75563.1375 0.0000 -75563.1375 -75563.1375 0.0000 -4579.1802 -4582.4574 329585.6008 -4579.1802 -4582.4574 LINE MINIMIZER BRACKET: DX 0.000479898 0.000382612 DU -1.17985 0.758898 DUDX -5035.51 -99.6586 3838.9 PRESSURE: 1293 -4681.59 -150.372 -102.814 -150.372 -4735.22 36.2106 -102.814 36.2106 -4320.05 GPRESSURE: 1293 -4689.79 -149.677 -107.118 -143.946 -4734.09 40.7016 -99.9555 42.2191 -4323.63 ENERGY: 1293 2512.7748 3591.7996 5643.3356 11.8890 -89016.6479 1693.7217 0.0000 0.0000 0.0000 -75563.1272 0.0000 -75563.1272 -75563.1272 0.0000 -4578.9547 -4582.5043 329585.6008 -4578.9547 -4582.5043 LINE MINIMIZER BRACKET: DX 0.000479898 3.82612e-05 DU -1.17985 0.0103815 DUDX -5035.51 -99.6586 294.001 PRESSURE: 1294 -4681.67 -150.361 -102.969 -150.361 -4735.52 36.3361 -102.969 36.3361 -4320.28 GPRESSURE: 1294 -4689.66 -149.714 -107.32 -144.03 -4734.28 40.8081 -100.171 42.3373 -4323.47 ENERGY: 1294 2512.6368 3591.7745 5643.3526 11.8960 -89016.2379 1693.4335 0.0000 0.0000 0.0000 -75563.1445 0.0000 -75563.1445 -75563.1445 0.0000 -4579.1582 -4582.4721 329585.6008 -4579.1582 -4582.4721 LINE MINIMIZER BRACKET: DX 5.13901e-06 3.31222e-05 DU -0.00697679 0.0173583 DUDX -99.6586 -46.799 294.001 PRESSURE: 1295 -4681.66 -150.364 -102.96 -150.364 -4735.5 36.3273 -102.96 36.3273 -4320.25 GPRESSURE: 1295 -4689.67 -149.712 -107.305 -144.023 -4734.26 40.8011 -100.155 42.3294 -4323.49 ENERGY: 1295 2512.6503 3591.7769 5643.3509 11.8953 -89016.2787 1693.4623 0.0000 0.0000 0.0000 -75563.1431 0.0000 -75563.1431 -75563.1431 0.0000 -4579.1373 -4582.4751 329585.6008 -4579.1373 -4582.4751 LINE MINIMIZER BRACKET: DX 5.13901e-06 3.31222e-06 DU -0.00697679 0.00143721 DUDX -99.6586 -46.799 -12.7105 PRESSURE: 1296 -4681.67 -150.361 -102.969 -150.361 -4735.52 36.3361 -102.969 36.3361 -4320.28 GPRESSURE: 1296 -4689.66 -149.714 -107.32 -144.03 -4734.28 40.8081 -100.171 42.3373 -4323.47 ENERGY: 1296 2512.6368 3591.7745 5643.3526 11.8960 -89016.2379 1693.4335 0.0000 0.0000 0.0000 -75563.1445 0.0000 -75563.1445 -75563.1445 0.0000 -4579.1582 -4582.4721 329585.6008 -4579.1582 -4582.4721 LINE MINIMIZER REDUCING GRADIENT FROM 17052.6 TO 17.0526 PRESSURE: 1297 -4651.89 -142.735 -118.12 -142.735 -4714.61 37.3402 -118.12 37.3402 -4294.96 GPRESSURE: 1297 -4662.68 -140.441 -119.864 -136.128 -4717.61 39.8356 -112.95 40.2795 -4304.07 ENERGY: 1297 2512.9220 3589.0940 5642.7899 11.6457 -89027.5932 1700.4543 0.0000 0.0000 0.0000 -75570.6874 0.0000 -75570.6874 -75570.6874 0.0000 -4553.8176 -4561.4536 329585.6008 -4553.8176 -4561.4536 PRESSURE: 1298 -4627.61 -135.248 -133.363 -135.248 -4698.7 38.2291 -133.363 38.2291 -4274.51 GPRESSURE: 1298 -4636.96 -131.308 -132.477 -128.384 -4701.57 38.9668 -125.786 38.3152 -4285.55 ENERGY: 1298 2521.2833 3588.7877 5642.3044 11.4679 -89039.0608 1707.9245 0.0000 0.0000 0.0000 -75567.2930 0.0000 -75567.2930 -75567.2930 0.0000 -4533.6060 -4541.3606 329585.6008 -4533.6060 -4541.3606 LINE MINIMIZER BRACKET: DX 0.000766477 0.000766477 DU -7.54285 3.39443 DUDX -17052.6 -2784.77 11506.9 PRESSURE: 1299 -4646.76 -141.245 -121.088 -141.245 -4711.15 37.5139 -121.088 37.5139 -4290.62 GPRESSURE: 1299 -4657.61 -138.633 -122.327 -134.586 -4714.47 39.6565 -115.454 39.8897 -4300.41 ENERGY: 1299 2513.9069 3588.8499 5642.6902 11.6057 -89029.7924 1701.8608 0.0000 0.0000 0.0000 -75570.8789 0.0000 -75570.8789 -75570.8789 0.0000 -4549.5104 -4557.4975 329585.6008 -4549.5104 -4557.4975 LINE MINIMIZER BRACKET: DX 0.000147951 0.000618525 DU -0.191544 3.58597 DUDX -2784.77 -28.5813 11506.9 PRESSURE: 1300 -4644.71 -140.668 -122.327 -140.668 -4709.76 37.5947 -122.327 37.5947 -4288.89 GPRESSURE: 1300 -4655.54 -137.923 -123.354 -133.986 -4713.16 39.5893 -116.501 39.7359 -4298.92 TIMING: 1300 CPU: 190.439, 0.145443/step Wall: 190.439, 0.145443/step, 0.109082 hours remaining, 2578.906250 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: 1300 2514.4078 3588.7741 5642.6493 11.5898 -89030.7320 1702.4538 0.0000 0.0000 0.0000 -75570.8571 0.0000 -75570.8571 -75570.8571 0.0000 -4547.7886 -4555.8746 329585.6008 -4547.7886 -4555.8746 LINE MINIMIZER BRACKET: DX 0.000147951 6.18525e-05 DU -0.191544 0.0218176 DUDX -2784.77 -28.5813 1123.88 PRESSURE: 1301 -4646.56 -141.19 -121.221 -141.19 -4710.99 37.5258 -121.221 37.5258 -4290.43 GPRESSURE: 1301 -4657.41 -138.564 -122.439 -134.528 -4714.32 39.6533 -115.568 39.8776 -4300.25 ENERGY: 1301 2513.9546 3588.8416 5642.6861 11.6041 -89029.8785 1701.9200 0.0000 0.0000 0.0000 -75570.8721 0.0000 -75570.8721 -75570.8721 0.0000 -4549.3275 -4557.3260 329585.6008 -4549.3275 -4557.3260 LINE MINIMIZER BRACKET: DX 0.000147951 6.18525e-06 DU -0.191544 0.00681075 DUDX -2784.77 -28.5813 86.7202 PRESSURE: 1302 -4646.74 -141.24 -121.102 -141.24 -4711.13 37.5157 -121.102 37.5157 -4290.6 GPRESSURE: 1302 -4657.59 -138.626 -122.339 -134.58 -4714.45 39.6569 -115.466 39.8891 -4300.39 ENERGY: 1302 2513.9116 3588.8491 5642.6898 11.6056 -89029.8005 1701.8667 0.0000 0.0000 0.0000 -75570.8778 0.0000 -75570.8778 -75570.8778 0.0000 -4549.4916 -4557.4798 329585.6008 -4549.4916 -4557.4798 LINE MINIMIZER BRACKET: DX 0.000147951 6.18525e-07 DU -0.191544 0.00112265 DUDX -2784.77 -28.5813 -17.063 PRESSURE: 1303 -4646.76 -141.245 -121.088 -141.245 -4711.15 37.5139 -121.088 37.5139 -4290.62 GPRESSURE: 1303 -4657.61 -138.633 -122.327 -134.586 -4714.47 39.6565 -115.454 39.8897 -4300.41 ENERGY: 1303 2513.9069 3588.8499 5642.6902 11.6057 -89029.7924 1701.8608 0.0000 0.0000 0.0000 -75570.8789 0.0000 -75570.8789 -75570.8789 0.0000 -4549.5104 -4557.4975 329585.6008 -4549.5104 -4557.4975 LINE MINIMIZER REDUCING GRADIENT FROM 16097.4 TO 16.0974 PRESSURE: 1304 -4660 -142.88 -117.685 -142.88 -4721.55 40.9424 -117.685 40.9424 -4295.41 GPRESSURE: 1304 -4666.56 -139.816 -118.616 -136.579 -4723.1 41.8043 -111.609 41.3916 -4299.04 ENERGY: 1304 2513.0771 3588.2971 5642.4478 11.5636 -89036.8046 1705.3594 0.0000 0.0000 0.0000 -75576.0596 0.0000 -75576.0596 -75576.0596 0.0000 -4558.9838 -4562.8976 329585.6008 -4558.9838 -4562.8976 PRESSURE: 1305 -4674.26 -144.432 -114.225 -144.432 -4733.18 44.2634 -114.225 44.2634 -4301.36 GPRESSURE: 1305 -4675.54 -140.922 -114.853 -138.499 -4731.9 43.9061 -107.712 42.8374 -4297.88 ENERGY: 1305 2513.7294 3588.3166 5642.2297 11.5396 -89043.8221 1708.9602 0.0000 0.0000 0.0000 -75579.0467 0.0000 -75579.0467 -75579.0467 0.0000 -4569.6008 -4568.4391 329585.6008 -4569.6008 -4568.4391 PRESSURE: 1306 -4706.43 -147.698 -107.179 -147.698 -4760.09 50.8344 -107.179 50.8344 -4316.62 GPRESSURE: 1306 -4694.13 -143.333 -107.193 -142.537 -4749.97 48.1905 -99.7839 45.8332 -4296.06 ENERGY: 1306 2519.4923 3590.0706 5641.8675 11.5469 -89057.9723 1716.4757 0.0000 0.0000 0.0000 -75578.5193 0.0000 -75578.5193 -75578.5193 0.0000 -4594.3776 -4580.0544 329585.6008 -4594.3776 -4580.0544 LINE MINIMIZER BRACKET: DX 0.000389936 0.000779871 DU -2.98706 0.527401 DUDX -10528.6 -4947.05 6257.46 PRESSURE: 1307 -4687.85 -145.882 -111.173 -145.882 -4744.44 47.1462 -111.173 47.1462 -4307.58 GPRESSURE: 1307 -4683.65 -141.988 -111.53 -140.281 -4739.79 45.7587 -104.276 44.1185 -4297.05 ENERGY: 1307 2515.5310 3588.8065 5642.0582 11.5337 -89050.0583 1712.2138 0.0000 0.0000 0.0000 -75579.9152 0.0000 -75579.9152 -75579.9152 0.0000 -4579.9541 -4573.4967 329585.6008 -4579.9541 -4573.4967 LINE MINIMIZER BRACKET: DX 0.000343041 0.00043683 DU -0.86849 1.39589 DUDX -4947.05 -25.3454 6257.46 PRESSURE: 1308 -4689.67 -146.063 -110.784 -146.063 -4745.92 47.5168 -110.784 47.5168 -4308.43 GPRESSURE: 1308 -4684.72 -142.12 -111.107 -140.504 -4740.79 46.0016 -103.838 44.2881 -4296.95 ENERGY: 1308 2515.8430 3588.9006 5642.0377 11.5339 -89050.8559 1712.6340 0.0000 0.0000 0.0000 -75579.9067 0.0000 -75579.9067 -75579.9067 0.0000 -4581.3398 -4574.1523 329585.6008 -4581.3398 -4574.1523 LINE MINIMIZER BRACKET: DX 0.000343041 4.3683e-05 DU -0.86849 0.00852194 DUDX -4947.05 -25.3454 602.097 PRESSURE: 1309 -4688.04 -145.899 -111.135 -145.899 -4744.58 47.1885 -111.135 47.1885 -4307.67 GPRESSURE: 1309 -4683.76 -142 -111.488 -140.302 -4739.89 45.7878 -104.233 44.1412 -4297.04 ENERGY: 1309 2515.5613 3588.8156 5642.0561 11.5337 -89050.1413 1712.2558 0.0000 0.0000 0.0000 -75579.9188 0.0000 -75579.9188 -75579.9188 0.0000 -4580.0959 -4573.5656 329585.6008 -4580.0959 -4573.5656 LINE MINIMIZER BRACKET: DX 4.3683e-06 3.93147e-05 DU -0.00361114 0.0121331 DUDX -25.3454 37.4181 602.097 PRESSURE: 1310 -4688.02 -145.897 -111.137 -145.897 -4744.57 47.1826 -111.137 47.1826 -4307.66 GPRESSURE: 1310 -4683.75 -141.998 -111.491 -140.299 -4739.88 45.7832 -104.236 44.1376 -4297.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2515.5583 3588.8147 5642.0563 11.5337 -89050.1343 1712.2516 0.0000 0.0000 0.0000 -75579.9198 0.0000 -75579.9198 -75579.9198 0.0000 -4580.0833 -4573.5603 329585.6008 -4580.0833 -4573.5603 LINE MINIMIZER BRACKET: DX 3.93147e-06 4.3683e-07 DU -0.00462223 0.00101109 DUDX -25.3454 31.1449 37.4181 PRESSURE: 1311 -4688 -145.895 -111.141 -145.895 -4744.56 47.1787 -111.141 47.1787 -4307.65 GPRESSURE: 1311 -4683.74 -141.996 -111.495 -140.297 -4739.87 45.7805 -104.24 44.1354 -4297.05 ENERGY: 1311 2515.5555 3588.8139 5642.0565 11.5337 -89050.1270 1712.2478 0.0000 0.0000 0.0000 -75579.9196 0.0000 -75579.9196 -75579.9196 0.0000 -4580.0707 -4573.5542 329585.6008 -4580.0707 -4573.5542 LINE MINIMIZER BRACKET: DX 3.93147e-07 4.3683e-07 DU -0.000200964 0.00101109 DUDX 25.4914 31.1449 37.4181 PRESSURE: 1312 -4688.02 -145.897 -111.137 -145.897 -4744.57 47.1826 -111.137 47.1826 -4307.66 GPRESSURE: 1312 -4683.75 -141.998 -111.491 -140.299 -4739.88 45.7832 -104.236 44.1376 -4297.04 ENERGY: 1312 2515.5583 3588.8147 5642.0563 11.5337 -89050.1343 1712.2516 0.0000 0.0000 0.0000 -75579.9198 0.0000 -75579.9198 -75579.9198 0.0000 -4580.0833 -4573.5603 329585.6008 -4580.0833 -4573.5603 LINE MINIMIZER REDUCING GRADIENT FROM 15048.4 TO 15.0484 PRESSURE: 1313 -4685.6 -142.761 -114.908 -142.761 -4742.7 49.1016 -114.908 49.1016 -4308.54 GPRESSURE: 1313 -4676.63 -140.034 -114.185 -138.017 -4733.87 47.6608 -107.516 45.7495 -4295.83 ENERGY: 1313 2515.0365 3587.7722 5641.7586 11.4891 -89056.0866 1715.1196 0.0000 0.0000 0.0000 -75584.9105 0.0000 -75584.9105 -75584.9105 0.0000 -4578.9463 -4568.7783 329585.6008 -4578.9463 -4568.7783 PRESSURE: 1314 -4684.29 -139.639 -118.576 -139.639 -4741.87 51.0622 -118.576 51.0622 -4310.53 GPRESSURE: 1314 -4669.71 -138.085 -116.794 -135.75 -4727.93 49.6043 -110.707 47.4325 -4294.85 ENERGY: 1314 2515.7611 3587.2115 5641.4837 11.4701 -89062.0876 1718.0850 0.0000 0.0000 0.0000 -75588.0763 0.0000 -75588.0763 -75588.0763 0.0000 -4578.8933 -4564.1640 329585.6008 -4578.8933 -4564.1640 PRESSURE: 1315 -4684.92 -133.294 -125.941 -133.294 -4743.6 54.8027 -125.941 54.8027 -4317.75 GPRESSURE: 1315 -4656.36 -134.079 -122.091 -131.13 -4716.57 53.3691 -117.139 50.6955 -4293.52 ENERGY: 1315 2520.9488 3587.5369 5641.0030 11.5096 -89074.2866 1724.3149 0.0000 0.0000 0.0000 -75588.9734 0.0000 -75588.9734 -75588.9734 0.0000 -4582.0920 -4555.4839 329585.6008 -4582.0920 -4555.4839 PRESSURE: 1316 -4698.16 -120.381 -140.552 -120.381 -4759.39 62.1087 -140.552 62.1087 -4344.47 GPRESSURE: 1316 -4630.62 -125.764 -132.711 -121.7 -4694.58 60.9619 -129.942 57.3315 -4292.59 ENERGY: 1316 2546.3029 3593.9832 5640.3226 11.9045 -89098.6282 1738.0281 0.0000 0.0000 0.0000 -75568.0869 0.0000 -75568.0869 -75568.0869 0.0000 -4600.6727 -4539.2657 329585.6008 -4600.6727 -4539.2657 LINE MINIMIZER BRACKET: DX 0.000788573 0.00157715 DU -0.897087 20.8865 DUDX -5665.01 3747.18 22698.9 PRESSURE: 1317 -4684.15 -135.724 -123.096 -135.724 -4742.44 53.367 -123.096 53.367 -4314.5 GPRESSURE: 1317 -4661.39 -135.616 -120.032 -132.9 -4720.89 51.9155 -114.652 49.4282 -4293.96 ENERGY: 1317 2518.3696 3587.1839 5641.1764 11.4822 -89069.5927 1721.8776 0.0000 0.0000 0.0000 -75589.5031 0.0000 -75589.5031 -75589.5031 0.0000 -4580.3637 -4558.7469 329585.6008 -4580.3637 -4558.7469 LINE MINIMIZER BRACKET: DX 0.000486111 0.000302462 DU -1.42676 0.529674 DUDX -5665.01 132.924 3747.18 PRESSURE: 1318 -4684.12 -136.134 -122.652 -136.134 -4742.32 53.1466 -122.652 53.1466 -4314.03 GPRESSURE: 1318 -4662.24 -135.882 -119.716 -133.202 -4721.6 51.6923 -114.265 49.2358 -4294.04 ENERGY: 1318 2518.0235 3587.1537 5641.2056 11.4792 -89068.8520 1721.4914 0.0000 0.0000 0.0000 -75589.4987 0.0000 -75589.4987 -75589.4987 0.0000 -4580.1582 -4559.2932 329585.6008 -4580.1582 -4559.2932 LINE MINIMIZER BRACKET: DX 4.86111e-05 0.000302462 DU -0.0043823 0.529674 DUDX -447.465 132.924 3747.18 PRESSURE: 1319 -4684.16 -135.852 -122.97 -135.852 -4742.41 53.2987 -122.97 53.2987 -4314.36 GPRESSURE: 1319 -4661.66 -135.7 -119.943 -132.995 -4721.11 51.8468 -114.543 49.3686 -4293.99 ENERGY: 1319 2518.2645 3587.1741 5641.1851 11.4813 -89069.3811 1721.7624 0.0000 0.0000 0.0000 -75589.5138 0.0000 -75589.5138 -75589.5138 0.0000 -4580.3115 -4558.9202 329585.6008 -4580.3115 -4558.9202 LINE MINIMIZER BRACKET: DX 3.41281e-05 1.4483e-05 DU -0.015083 0.0107007 DUDX -447.465 -39.9698 132.924 PRESSURE: 1320 -4684.16 -135.84 -122.982 -135.84 -4742.42 53.3074 -122.982 53.3074 -4314.38 GPRESSURE: 1320 -4661.63 -135.693 -119.952 -132.987 -4721.09 51.8556 -114.553 49.3765 -4293.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2518.2749 3587.1751 5641.1842 11.4813 -89069.4039 1721.7739 0.0000 0.0000 0.0000 -75589.5145 0.0000 -75589.5145 -75589.5145 0.0000 -4580.3186 -4558.9049 329585.6008 -4580.3186 -4558.9049 LINE MINIMIZER BRACKET: DX 1.4483e-06 1.30347e-05 DU -0.000730544 0.0114312 DUDX -39.9698 -22.6735 132.924 PRESSURE: 1321 -4684.16 -135.827 -122.996 -135.827 -4742.42 53.3137 -122.996 53.3137 -4314.39 GPRESSURE: 1321 -4661.61 -135.684 -119.962 -132.976 -4721.07 51.862 -114.566 49.3818 -4293.98 ENERGY: 1321 2518.2843 3587.1759 5641.1834 11.4814 -89069.4229 1721.7842 0.0000 0.0000 0.0000 -75589.5135 0.0000 -75589.5135 -75589.5135 0.0000 -4580.3232 -4558.8892 329585.6008 -4580.3232 -4558.8892 LINE MINIMIZER BRACKET: DX 1.4483e-06 1.30347e-06 DU -0.000730544 0.000968196 DUDX -39.9698 -22.6735 -7.12608 PRESSURE: 1322 -4684.16 -135.84 -122.982 -135.84 -4742.42 53.3074 -122.982 53.3074 -4314.38 GPRESSURE: 1322 -4661.63 -135.693 -119.952 -132.987 -4721.09 51.8556 -114.553 49.3765 -4293.99 ENERGY: 1322 2518.2749 3587.1751 5641.1842 11.4813 -89069.4039 1721.7739 0.0000 0.0000 0.0000 -75589.5145 0.0000 -75589.5145 -75589.5145 0.0000 -4580.3186 -4558.9049 329585.6008 -4580.3186 -4558.9049 LINE MINIMIZER REDUCING GRADIENT FROM 14699 TO 14.699 PRESSURE: 1323 -4687.72 -139.051 -119.636 -139.051 -4738.12 51.8257 -119.636 51.8257 -4296.42 GPRESSURE: 1323 -4667.15 -140.098 -115.727 -138.293 -4718.6 51.3303 -112.917 48.6556 -4281.67 ENERGY: 1323 2516.7957 3586.1268 5640.5689 11.6177 -89079.0772 1726.4470 0.0000 0.0000 0.0000 -75597.5210 0.0000 -75597.5210 -75597.5210 0.0000 -4574.0885 -4555.8060 329585.6008 -4574.0885 -4555.8060 PRESSURE: 1324 -4695.09 -142.236 -116.288 -142.236 -4737.8 50.1309 -116.288 50.1309 -4282.68 GPRESSURE: 1324 -4673 -144.534 -111.442 -143.655 -4716.42 50.7423 -111.212 47.8908 -4270.17 ENERGY: 1324 2520.0313 3586.9357 5640.0258 11.8146 -89088.8623 1731.5181 0.0000 0.0000 0.0000 -75598.5368 0.0000 -75598.5368 -75598.5368 0.0000 -4571.8561 -4553.1963 329585.6008 -4571.8561 -4553.1963 PRESSURE: 1325 -4721.6 -148.313 -109.257 -148.313 -4748.97 46.3168 -109.257 46.3168 -4267.41 GPRESSURE: 1325 -4686.02 -153.196 -102.404 -154.287 -4712.92 49.5439 -107.249 46.4028 -4249.15 ENERGY: 1325 2540.6364 3594.1224 5639.1576 12.3882 -89108.7645 1742.9190 0.0000 0.0000 0.0000 -75579.5409 0.0000 -75579.5409 -75579.5409 0.0000 -4579.3276 -4549.3605 329585.6008 -4579.3276 -4549.3605 LINE MINIMIZER BRACKET: DX 0.000782704 0.00156541 DU -1.01579 18.9959 DUDX -5748.97 3210.45 21204.2 PRESSURE: 1326 -4692.04 -141.113 -117.533 -141.113 -4737.51 50.8106 -117.533 50.8106 -4287.08 GPRESSURE: 1326 -4670.89 -142.959 -113.026 -141.748 -4717.22 51.0136 -111.881 48.2235 -4274.16 ENERGY: 1326 2518.3391 3586.4349 5640.2109 11.7376 -89085.3797 1729.6659 0.0000 0.0000 0.0000 -75598.9913 0.0000 -75598.9913 -75598.9913 0.0000 -4572.2103 -4554.0891 329585.6008 -4572.2103 -4554.0891 LINE MINIMIZER BRACKET: DX 0.000504011 0.000278693 DU -1.47035 0.454558 DUDX -5748.97 18.9435 3210.45 PRESSURE: 1327 -4691.57 -140.914 -117.74 -140.914 -4737.47 50.937 -117.74 50.937 -4287.92 GPRESSURE: 1327 -4670.55 -142.679 -113.297 -141.408 -4717.33 51.0682 -111.984 48.288 -4274.88 ENERGY: 1327 2518.0969 3586.3694 5640.2453 11.7244 -89084.7464 1729.3365 0.0000 0.0000 0.0000 -75598.9739 0.0000 -75598.9739 -75598.9739 0.0000 -4572.3227 -4554.2513 329585.6008 -4572.3227 -4554.2513 LINE MINIMIZER BRACKET: DX 5.04011e-05 0.000278693 DU -0.0174515 0.454558 DUDX -558.151 18.9435 3210.45 PRESSURE: 1328 -4691.99 -141.086 -117.555 -141.086 -4737.5 50.825 -117.555 50.825 -4287.16 GPRESSURE: 1328 -4670.85 -142.924 -113.055 -141.707 -4717.22 51.0208 -111.893 48.2312 -4274.23 ENERGY: 1328 2518.3140 3586.4280 5640.2143 11.7362 -89085.3134 1729.6329 0.0000 0.0000 0.0000 -75598.9880 0.0000 -75598.9880 -75598.9880 0.0000 -4572.2174 -4554.1021 329585.6008 -4572.2174 -4554.1021 LINE MINIMIZER BRACKET: DX 5.04011e-06 0.000278693 DU -0.00336842 0.454558 DUDX -38.7496 18.9435 3210.45 PRESSURE: 1329 -4692.03 -141.108 -117.535 -141.108 -4737.51 50.8125 -117.535 50.8125 -4287.08 GPRESSURE: 1329 -4670.88 -142.953 -113.029 -141.741 -4717.22 51.0145 -111.882 48.2247 -4274.16 ENERGY: 1329 2518.3366 3586.4342 5640.2112 11.7374 -89085.3700 1729.6626 0.0000 0.0000 0.0000 -75598.9879 0.0000 -75598.9879 -75598.9879 0.0000 -4572.2075 -4554.0870 329585.6008 -4572.2075 -4554.0870 LINE MINIMIZER BRACKET: DX 5.04011e-07 0.000278693 DU -0.00340394 0.454558 DUDX 13.1789 18.9435 3210.45 PRESSURE: 1330 -4692.04 -141.113 -117.533 -141.113 -4737.51 50.8106 -117.533 50.8106 -4287.08 GPRESSURE: 1330 -4670.89 -142.959 -113.026 -141.748 -4717.22 51.0136 -111.881 48.2235 -4274.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2518.3391 3586.4349 5640.2109 11.7376 -89085.3797 1729.6659 0.0000 0.0000 0.0000 -75598.9913 0.0000 -75598.9913 -75598.9913 0.0000 -4572.2103 -4554.0891 329585.6008 -4572.2103 -4554.0891 LINE MINIMIZER REDUCING GRADIENT FROM 16773.3 TO 16.7733 PRESSURE: 1331 -4684.45 -136.746 -113.893 -136.746 -4729.11 56.5175 -113.893 56.5175 -4291.9 GPRESSURE: 1331 -4668.23 -138.656 -112.324 -137.842 -4718.05 55.9794 -114.308 53.7828 -4277.86 ENERGY: 1331 2516.2140 3587.2503 5639.4423 11.9073 -89096.6977 1735.2778 0.0000 0.0000 0.0000 -75606.6060 0.0000 -75606.6060 -75606.6060 0.0000 -4568.4856 -4554.7133 329585.6008 -4568.4856 -4554.7133 PRESSURE: 1332 -4681.43 -132.234 -110.271 -132.234 -4725.41 62.0483 -110.271 62.0483 -4301.59 GPRESSURE: 1332 -4666.27 -134.239 -111.639 -133.844 -4719.49 60.8208 -116.764 59.2077 -4282.52 ENERGY: 1332 2520.2042 3590.3389 5638.7736 12.1467 -89108.2127 1741.3462 0.0000 0.0000 0.0000 -75605.4032 0.0000 -75605.4032 -75605.4032 0.0000 -4569.4764 -4556.0961 329585.6008 -4569.4764 -4556.0961 LINE MINIMIZER BRACKET: DX 0.000719642 0.000719642 DU -7.61463 1.20279 DUDX -16773.3 -4416.94 7978.11 PRESSURE: 1333 -4682.85 -135.124 -112.591 -135.124 -4727.2 58.5542 -112.591 58.5542 -4294.83 GPRESSURE: 1333 -4667.46 -137.067 -112.092 -136.402 -4718.49 57.7602 -115.211 55.776 -4279.41 ENERGY: 1333 2516.9543 3588.1079 5639.1882 11.9861 -89100.8444 1737.4252 0.0000 0.0000 0.0000 -75607.1827 0.0000 -75607.1827 -75607.1827 0.0000 -4568.2919 -4555.1213 329585.6008 -4568.2919 -4555.1213 LINE MINIMIZER BRACKET: DX 0.000261042 0.0004586 DU -0.576699 1.77949 DUDX -4416.94 73.5834 7978.11 PRESSURE: 1334 -4682.97 -135.291 -112.724 -135.291 -4727.35 58.3351 -112.724 58.3351 -4294.48 GPRESSURE: 1334 -4667.52 -137.229 -112.116 -136.551 -4718.43 57.5664 -115.123 55.5616 -4279.23 ENERGY: 1334 2516.8441 3588.0087 5639.2130 11.9778 -89100.4168 1737.2078 0.0000 0.0000 0.0000 -75607.1655 0.0000 -75607.1655 -75607.1655 0.0000 -4568.2697 -4555.0622 329585.6008 -4568.2697 -4555.0622 LINE MINIMIZER BRACKET: DX 2.61042e-05 0.0004586 DU -0.0171422 1.77949 DUDX -375.681 73.5834 7978.11 PRESSURE: 1335 -4682.87 -135.14 -112.603 -135.14 -4727.22 58.5358 -112.603 58.5358 -4294.79 GPRESSURE: 1335 -4667.47 -137.082 -112.092 -136.416 -4718.49 57.7445 -115.201 55.7579 -4279.4 ENERGY: 1335 2516.9429 3588.0978 5639.1907 11.9852 -89100.8061 1737.4035 0.0000 0.0000 0.0000 -75607.1859 0.0000 -75607.1859 -75607.1859 0.0000 -4568.2947 -4555.1205 329585.6008 -4568.2947 -4555.1205 LINE MINIMIZER BRACKET: DX 2.34938e-05 2.61042e-06 DU -0.020407 0.00326484 DUDX -375.681 28.682 73.5834 PRESSURE: 1336 -4682.87 -135.151 -112.617 -135.151 -4727.23 58.5103 -112.617 58.5103 -4294.76 GPRESSURE: 1336 -4667.48 -137.093 -112.097 -136.426 -4718.48 57.721 -115.195 55.7332 -4279.37 ENERGY: 1336 2516.9327 3588.0888 5639.1929 11.9845 -89100.7636 1737.3839 0.0000 0.0000 0.0000 -75607.1808 0.0000 -75607.1808 -75607.1808 0.0000 -4568.2879 -4555.1103 329585.6008 -4568.2879 -4555.1103 LINE MINIMIZER BRACKET: DX 2.34938e-06 2.61042e-06 DU -0.005112 0.00326484 DUDX -11.7659 28.682 73.5834 LINE MINIMIZER REDUCING GRADIENT FROM 14022.9 TO 14.0229 PRESSURE: 1337 -4680.22 -135.541 -110.021 -135.541 -4724.31 54.6195 -110.021 54.6195 -4291.79 GPRESSURE: 1337 -4667.34 -136.461 -109.95 -135.763 -4718.15 54.168 -114.161 52.4859 -4278.9 ENERGY: 1337 2516.0385 3588.8906 5638.7513 11.9589 -89107.0639 1739.6290 0.0000 0.0000 0.0000 -75611.7955 0.0000 -75611.7955 -75611.7955 0.0000 -4565.4407 -4554.7946 329585.6008 -4565.4407 -4554.7946 PRESSURE: 1338 -4678.68 -135.962 -107.492 -135.962 -4722.19 50.6787 -107.492 50.6787 -4289.88 GPRESSURE: 1338 -4667.49 -135.875 -107.872 -135.159 -4717.76 50.5817 -113.193 49.2115 -4278.68 ENERGY: 1338 2516.3162 3590.1098 5638.3327 11.9610 -89113.4290 1741.9683 0.0000 0.0000 0.0000 -75614.7409 0.0000 -75614.7409 -75614.7409 0.0000 -4563.5842 -4554.6421 329585.6008 -4563.5842 -4554.6421 PRESSURE: 1339 -4678.11 -136.652 -102.294 -136.652 -4720.69 42.681 -102.294 42.681 -4288.72 GPRESSURE: 1339 -4667.82 -134.621 -103.572 -133.86 -4717.1 43.3616 -111.114 42.6083 -4278.53 ENERGY: 1339 2520.3910 3593.8004 5637.5641 12.0470 -89126.0718 1746.9367 0.0000 0.0000 0.0000 -75615.3326 0.0000 -75615.3326 -75615.3326 0.0000 -4562.5077 -4554.4859 329585.6008 -4562.5077 -4554.4859 PRESSURE: 1340 -4688.14 -137.764 -91.911 -137.764 -4728.97 26.4278 -91.911 26.4278 -4298.01 GPRESSURE: 1340 -4669.77 -132.048 -94.9346 -131.259 -4716.66 28.8813 -106.941 29.368 -4280.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2542.6617 3606.1905 5636.2983 12.5374 -89151.7322 1758.0898 0.0000 0.0000 0.0000 -75595.9546 0.0000 -75595.9546 -75595.9546 0.0000 -4571.7063 -4555.5526 329585.6008 -4571.7063 -4555.5526 LINE MINIMIZER BRACKET: DX 0.000776984 0.00155397 DU -0.591751 19.3781 DUDX -5211.5 3625.31 21418 PRESSURE: 1341 -4677.91 -136.414 -104.492 -136.414 -4720.82 45.9956 -104.492 45.9956 -4288.69 GPRESSURE: 1341 -4667.65 -135.177 -105.403 -134.432 -4717.31 46.3479 -112.022 45.3403 -4278.47 ENERGY: 1341 2518.1380 3592.0730 5637.8706 11.9984 -89120.8181 1744.8363 0.0000 0.0000 0.0000 -75615.9017 0.0000 -75615.9017 -75615.9017 0.0000 -4562.4755 -4554.4776 329585.6008 -4562.4755 -4554.4776 LINE MINIMIZER BRACKET: DX 0.000455937 0.000321047 DU -1.16082 0.569066 DUDX -5211.5 -30.1634 3625.31 PRESSURE: 1342 -4677.89 -136.433 -104.27 -136.433 -4720.79 45.6563 -104.27 45.6563 -4288.67 GPRESSURE: 1342 -4667.66 -135.117 -105.218 -134.369 -4717.3 46.0411 -111.93 45.0602 -4278.48 ENERGY: 1342 2518.3272 3592.2329 5637.8393 12.0024 -89121.3461 1745.0433 0.0000 0.0000 0.0000 -75615.9010 0.0000 -75615.9010 -75615.9010 0.0000 -4562.4539 -4554.4788 329585.6008 -4562.4539 -4554.4788 LINE MINIMIZER BRACKET: DX 0.000455937 3.21047e-05 DU -1.16082 0.000745745 DUDX -5211.5 -30.1634 335.232 PRESSURE: 1343 -4677.92 -136.422 -104.435 -136.422 -4720.82 45.9007 -104.435 45.9007 -4288.69 GPRESSURE: 1343 -4667.67 -135.162 -105.357 -134.417 -4717.31 46.262 -112.001 45.2612 -4278.48 ENERGY: 1343 2518.1907 3592.1179 5637.8617 11.9995 -89120.9745 1744.8947 0.0000 0.0000 0.0000 -75615.9100 0.0000 -75615.9100 -75615.9100 0.0000 -4562.4774 -4554.4865 329585.6008 -4562.4774 -4554.4865 LINE MINIMIZER BRACKET: DX 9.06867e-06 2.3036e-05 DU -0.00827917 0.00902492 DUDX -30.1634 73.021 335.232 PRESSURE: 1344 -4677.92 -136.419 -104.441 -136.419 -4720.82 45.9106 -104.441 45.9106 -4288.69 GPRESSURE: 1344 -4667.67 -135.161 -105.362 -134.415 -4717.31 46.2711 -112.005 45.2698 -4278.48 ENERGY: 1344 2518.1854 3592.1134 5637.8626 11.9994 -89120.9586 1744.8889 0.0000 0.0000 0.0000 -75615.9089 0.0000 -75615.9089 -75615.9089 0.0000 -4562.4768 -4554.4853 329585.6008 -4562.4768 -4554.4853 LINE MINIMIZER BRACKET: DX 9.06867e-07 2.3036e-05 DU -0.00109253 0.00902492 DUDX 62.7143 73.021 335.232 PRESSURE: 1345 -4677.92 -136.422 -104.435 -136.422 -4720.82 45.9007 -104.435 45.9007 -4288.69 GPRESSURE: 1345 -4667.67 -135.162 -105.357 -134.417 -4717.31 46.262 -112.001 45.2612 -4278.48 ENERGY: 1345 2518.1907 3592.1179 5637.8617 11.9995 -89120.9745 1744.8947 0.0000 0.0000 0.0000 -75615.9100 0.0000 -75615.9100 -75615.9100 0.0000 -4562.4774 -4554.4865 329585.6008 -4562.4774 -4554.4865 LINE MINIMIZER REDUCING GRADIENT FROM 14927.1 TO 14.9271 PRESSURE: 1346 -4668.16 -137.773 -102.225 -137.773 -4720.43 49.6297 -102.225 49.6297 -4280.41 GPRESSURE: 1346 -4661.53 -134.547 -100.735 -133.632 -4717.03 51.0933 -108.201 50.5863 -4277.91 ENERGY: 1346 2516.9309 3594.0646 5637.0226 11.9684 -89132.3969 1748.9696 0.0000 0.0000 0.0000 -75623.4408 0.0000 -75623.4408 -75623.4408 0.0000 -4556.3348 -4552.1566 329585.6008 -4556.3348 -4552.1566 PRESSURE: 1347 -4662.3 -139.06 -99.964 -139.06 -4723.92 53.1009 -99.964 53.1009 -4276.24 GPRESSURE: 1347 -4655.95 -133.962 -96.034 -132.889 -4717.09 55.7714 -104.296 55.7495 -4278.06 ENERGY: 1347 2520.4214 3597.7582 5636.2532 11.9908 -89143.9556 1753.4398 0.0000 0.0000 0.0000 -75624.0922 0.0000 -75624.0922 -75624.0922 0.0000 -4554.1524 -4550.3657 329585.6008 -4554.1524 -4550.3657 PRESSURE: 1348 -4661.7 -141.741 -95.2847 -141.741 -4742.26 59.5528 -95.2847 59.5528 -4279.99 GPRESSURE: 1348 -4645.89 -133.103 -86.4214 -131.775 -4717.85 64.9448 -96.1588 65.8704 -4280.3 ENERGY: 1348 2541.6876 3610.3825 5634.9268 12.1951 -89167.2278 1763.6324 0.0000 0.0000 0.0000 -75604.4034 0.0000 -75604.4034 -75604.4034 0.0000 -4561.3188 -4548.0144 329585.6008 -4561.3188 -4548.0144 LINE MINIMIZER BRACKET: DX 0.000734457 0.00146891 DU -0.651337 19.6888 DUDX -5519.6 3915.78 22911.5 PRESSURE: 1349 -4664.19 -138.555 -100.886 -138.555 -4722.11 51.6881 -100.886 51.6881 -4277.49 GPRESSURE: 1349 -4658.13 -134.208 -97.9524 -133.202 -4717.11 53.8558 -105.895 53.6361 -4277.96 ENERGY: 1349 2518.4245 3596.0415 5636.5584 11.9752 -89139.2555 1751.5688 0.0000 0.0000 0.0000 -75624.6871 0.0000 -75624.6871 -75624.6871 0.0000 -4554.5982 -4551.0650 329585.6008 -4554.5982 -4551.0650 LINE MINIMIZER BRACKET: DX 0.000435039 0.000299418 DU -1.24622 0.594884 DUDX -5519.6 65.0814 3915.78 PRESSURE: 1350 -4664.57 -138.474 -101.022 -138.474 -4721.87 51.4997 -101.022 51.4997 -4277.75 GPRESSURE: 1350 -4658.51 -134.238 -98.2338 -133.24 -4717.08 53.5958 -106.129 53.3477 -4277.97 TIMING: 1350 CPU: 197.721, 0.145636/step Wall: 197.721, 0.145636/step, 0.107205 hours remaining, 2578.976562 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: 1350 2518.2002 3595.8163 5636.6037 11.9737 -89138.5854 1751.3025 0.0000 0.0000 0.0000 -75624.6891 0.0000 -75624.6891 -75624.6891 0.0000 -4554.7304 -4551.1865 329585.6008 -4554.7304 -4551.1865 LINE MINIMIZER BRACKET: DX 0.000391535 4.35039e-05 DU -1.24824 0.00201589 DUDX -5519.6 -493.852 65.0814 PRESSURE: 1351 -4664.38 -138.514 -100.957 -138.514 -4721.99 51.5958 -100.957 51.5958 -4277.62 GPRESSURE: 1351 -4658.32 -134.228 -98.1025 -133.226 -4717.1 53.7248 -106.019 53.4908 -4277.95 ENERGY: 1351 2518.3007 3595.9185 5636.5829 11.9744 -89138.8872 1751.4240 0.0000 0.0000 0.0000 -75624.6867 0.0000 -75624.6867 -75624.6867 0.0000 -4554.6631 -4551.1259 329585.6008 -4554.6631 -4551.1259 LINE MINIMIZER BRACKET: DX 0.000391535 1.98861e-05 DU -1.24824 0.00235394 DUDX -5519.6 -493.852 -238.264 PRESSURE: 1352 -4664.57 -138.474 -101.022 -138.474 -4721.87 51.4997 -101.022 51.4997 -4277.75 GPRESSURE: 1352 -4658.51 -134.238 -98.2338 -133.24 -4717.08 53.5958 -106.129 53.3477 -4277.97 ENERGY: 1352 2518.2002 3595.8163 5636.6037 11.9737 -89138.5854 1751.3025 0.0000 0.0000 0.0000 -75624.6891 0.0000 -75624.6891 -75624.6891 0.0000 -4554.7304 -4551.1865 329585.6008 -4554.7304 -4551.1865 LINE MINIMIZER REDUCING GRADIENT FROM 13729.2 TO 13.7292 PRESSURE: 1353 -4647.5 -136.335 -105.343 -136.335 -4706.9 50.0844 -105.343 50.0844 -4271.31 GPRESSURE: 1353 -4647.58 -131.784 -101.253 -131.962 -4707.73 52.3115 -108.952 52.1605 -4278.17 ENERGY: 1353 2515.8816 3595.6083 5635.9963 11.9733 -89146.1798 1754.9456 0.0000 0.0000 0.0000 -75631.7747 0.0000 -75631.7747 -75631.7747 0.0000 -4541.9028 -4544.4925 329585.6008 -4541.9028 -4544.4925 PRESSURE: 1354 -4633.99 -134.134 -109.584 -134.134 -4695.6 48.457 -109.584 48.457 -4268.54 GPRESSURE: 1354 -4637.11 -129.321 -104.184 -130.697 -4698.9 50.8745 -111.651 50.819 -4279.1 ENERGY: 1354 2518.2318 3597.1175 5635.4515 12.0363 -89153.9353 1758.9407 0.0000 0.0000 0.0000 -75632.1575 0.0000 -75632.1575 -75632.1575 0.0000 -4532.7088 -4538.3711 329585.6008 -4532.7088 -4538.3711 PRESSURE: 1355 -4618.02 -129.489 -117.775 -129.489 -4683.15 45.0427 -117.775 45.0427 -4273.34 GPRESSURE: 1355 -4617.96 -124.339 -109.706 -128.149 -4681.99 48.0453 -116.669 48.1715 -4282.42 ENERGY: 1355 2536.9730 3605.2800 5634.5513 12.3544 -89169.6356 1768.0394 0.0000 0.0000 0.0000 -75612.4376 0.0000 -75612.4376 -75612.4376 0.0000 -4524.8368 -4527.4573 329585.6008 -4524.8368 -4527.4573 LINE MINIMIZER BRACKET: DX 0.00076747 0.00153494 DU -0.382823 19.7199 DUDX -4901.98 3949.17 21749.5 PRESSURE: 1356 -4639.47 -135.102 -107.745 -135.102 -4700.25 49.1481 -107.745 49.1481 -4269.38 GPRESSURE: 1356 -4641.63 -130.396 -102.928 -131.241 -4702.84 51.4695 -110.505 51.375 -4278.66 ENERGY: 1356 2516.6118 3596.2357 5635.6856 12.0005 -89150.4927 1757.1229 0.0000 0.0000 0.0000 -75632.8362 0.0000 -75632.8362 -75632.8362 0.0000 -4536.3659 -4541.0417 329585.6008 -4536.3659 -4541.0417 LINE MINIMIZER BRACKET: DX 0.000426768 0.000340701 DU -1.06149 0.678663 DUDX -4901.98 16.754 3949.17 PRESSURE: 1357 -4640.23 -135.248 -107.502 -135.248 -4700.86 49.2394 -107.502 49.2394 -4269.51 GPRESSURE: 1357 -4642.23 -130.555 -102.757 -131.335 -4703.32 51.5507 -110.347 51.4505 -4278.59 ENERGY: 1357 2516.4738 3596.1491 5635.7158 11.9969 -89150.0582 1756.9002 0.0000 0.0000 0.0000 -75632.8224 0.0000 -75632.8224 -75632.8224 0.0000 -4536.8680 -4541.3787 329585.6008 -4536.8680 -4541.3787 LINE MINIMIZER BRACKET: DX 4.26768e-05 0.000340701 DU -0.0138001 0.678663 DUDX -475.624 16.754 3949.17 PRESSURE: 1358 -4639.55 -135.116 -107.721 -135.116 -4700.3 49.1529 -107.721 49.1529 -4269.39 GPRESSURE: 1358 -4641.69 -130.411 -102.911 -131.251 -4702.88 51.4732 -110.489 51.3783 -4278.64 ENERGY: 1358 2516.5973 3596.2268 5635.6886 12.0001 -89150.4471 1757.1006 0.0000 0.0000 0.0000 -75632.8336 0.0000 -75632.8336 -75632.8336 0.0000 -4536.4132 -4541.0730 329585.6008 -4536.4132 -4541.0730 LINE MINIMIZER BRACKET: DX 4.26768e-06 0.000340701 DU -0.00255406 0.678663 DUDX -32.4294 16.754 3949.17 PRESSURE: 1359 -4639.48 -135.103 -107.744 -135.103 -4700.25 49.1491 -107.744 49.1491 -4269.38 GPRESSURE: 1359 -4641.64 -130.397 -102.928 -131.242 -4702.84 51.4705 -110.505 51.3759 -4278.66 ENERGY: 1359 2516.6103 3596.2349 5635.6859 12.0004 -89150.4877 1757.1207 0.0000 0.0000 0.0000 -75632.8355 0.0000 -75632.8355 -75632.8355 0.0000 -4536.3702 -4541.0443 329585.6008 -4536.3702 -4541.0443 LINE MINIMIZER BRACKET: DX 4.26768e-07 0.000340701 DU -0.000676584 0.678663 DUDX 11.8282 16.754 3949.17 PRESSURE: 1360 -4639.47 -135.102 -107.745 -135.102 -4700.25 49.1481 -107.745 49.1481 -4269.38 GPRESSURE: 1360 -4641.63 -130.396 -102.928 -131.241 -4702.84 51.4695 -110.505 51.375 -4278.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2516.6118 3596.2357 5635.6856 12.0005 -89150.4927 1757.1229 0.0000 0.0000 0.0000 -75632.8362 0.0000 -75632.8362 -75632.8362 0.0000 -4536.3659 -4541.0417 329585.6008 -4536.3659 -4541.0417 LINE MINIMIZER REDUCING GRADIENT FROM 14917.1 TO 14.9171 PRESSURE: 1361 -4637.31 -129.717 -108.603 -129.717 -4703.43 46.9655 -108.603 46.9655 -4258.81 GPRESSURE: 1361 -4643.2 -126.644 -104.174 -127.357 -4709.46 47.5758 -111.989 48.8768 -4265.99 ENERGY: 1361 2515.6541 3595.7484 5635.0914 11.9929 -89158.3363 1760.2334 0.0000 0.0000 0.0000 -75639.6161 0.0000 -75639.6161 -75639.6161 0.0000 -4533.1812 -4539.5492 329585.6008 -4533.1812 -4539.5492 PRESSURE: 1362 -4638.99 -124.317 -109.437 -124.317 -4710.37 44.6666 -109.437 44.6666 -4252.08 GPRESSURE: 1362 -4645.29 -122.878 -105.34 -123.498 -4716.45 43.6351 -113.381 46.3255 -4254 ENERGY: 1362 2520.1395 3596.9839 5634.5893 12.0836 -89166.1746 1763.7260 0.0000 0.0000 0.0000 -75638.6523 0.0000 -75638.6523 -75638.6523 0.0000 -4533.8144 -4538.5784 329585.6008 -4533.8144 -4538.5784 LINE MINIMIZER BRACKET: DX 0.000710128 0.000710128 DU -6.77996 0.963777 DUDX -14917.1 -4168.02 6605.35 PRESSURE: 1363 -4637.57 -127.673 -108.912 -127.673 -4705.62 46.1051 -108.912 46.1051 -4255.85 GPRESSURE: 1363 -4644.01 -125.217 -104.614 -125.89 -4712.07 46.088 -112.516 47.9188 -4261.41 ENERGY: 1363 2516.7064 3596.0121 5634.8911 12.0156 -89161.3304 1761.5052 0.0000 0.0000 0.0000 -75640.2001 0.0000 -75640.2001 -75640.2001 0.0000 -4533.0157 -4539.1639 329585.6008 -4533.0157 -4539.1639 LINE MINIMIZER BRACKET: DX 0.000267848 0.000442281 DU -0.584018 1.54779 DUDX -4168.02 -108.232 6605.35 PRESSURE: 1364 -4637.62 -127.323 -108.974 -127.323 -4706.04 45.957 -108.974 45.957 -4255.4 GPRESSURE: 1364 -4644.1 -124.968 -104.696 -125.635 -4712.51 45.8379 -112.612 47.7535 -4260.65 ENERGY: 1364 2516.9547 3596.0792 5634.8593 12.0206 -89161.8068 1761.7204 0.0000 0.0000 0.0000 -75640.1725 0.0000 -75640.1725 -75640.1725 0.0000 -4533.0194 -4539.0870 329585.6008 -4533.0194 -4539.0870 LINE MINIMIZER BRACKET: DX 0.000267848 4.42281e-05 DU -0.584018 0.0275943 DUDX -4168.02 -108.232 562.639 PRESSURE: 1365 -4637.56 -127.639 -108.912 -127.639 -4705.66 46.093 -108.912 46.093 -4255.8 GPRESSURE: 1365 -4644 -125.192 -104.616 -125.865 -4712.11 46.0655 -112.519 47.9049 -4261.33 ENERGY: 1365 2516.7303 3596.0185 5634.8879 12.0160 -89161.3715 1761.5266 0.0000 0.0000 0.0000 -75640.1921 0.0000 -75640.1921 -75640.1921 0.0000 -4533.0076 -4539.1479 329585.6008 -4533.0076 -4539.1479 LINE MINIMIZER BRACKET: DX 0.000267848 4.42281e-06 DU -0.584018 0.00802758 DUDX -4168.02 -108.232 -41.1343 PRESSURE: 1366 -4637.57 -127.673 -108.912 -127.673 -4705.62 46.1051 -108.912 46.1051 -4255.85 GPRESSURE: 1366 -4644.01 -125.217 -104.614 -125.89 -4712.07 46.088 -112.516 47.9188 -4261.41 ENERGY: 1366 2516.7064 3596.0121 5634.8911 12.0156 -89161.3304 1761.5052 0.0000 0.0000 0.0000 -75640.2001 0.0000 -75640.2001 -75640.2001 0.0000 -4533.0157 -4539.1639 329585.6008 -4533.0157 -4539.1639 LINE MINIMIZER REDUCING GRADIENT FROM 14675 TO 14.675 PRESSURE: 1367 -4632.98 -129.016 -110.786 -129.016 -4701.95 48.1314 -110.786 48.1314 -4260.71 GPRESSURE: 1367 -4638.44 -127.472 -106.366 -127.084 -4706.53 46.9892 -114.147 49.1855 -4261.03 ENERGY: 1367 2516.5436 3594.9987 5634.5660 11.9453 -89165.4511 1762.9128 0.0000 0.0000 0.0000 -75644.4848 0.0000 -75644.4848 -75644.4848 0.0000 -4531.8821 -4535.3320 329585.6008 -4531.8821 -4535.3320 PRESSURE: 1368 -4629.44 -130.324 -112.637 -130.324 -4699.33 50.0743 -112.637 50.0743 -4266.65 GPRESSURE: 1368 -4633.1 -129.705 -108.079 -128.242 -4701.16 47.8101 -115.737 50.3715 -4260.92 ENERGY: 1368 2517.5676 3594.3673 5634.2633 11.9000 -89169.6901 1764.4088 0.0000 0.0000 0.0000 -75647.1830 0.0000 -75647.1830 -75647.1830 0.0000 -4531.8073 -4531.7254 329585.6008 -4531.8073 -4531.7254 PRESSURE: 1369 -4625.21 -133.017 -116.386 -133.017 -4696.93 54.0196 -116.386 54.0196 -4281.42 GPRESSURE: 1369 -4622.82 -134.233 -111.528 -130.664 -4690.66 49.5372 -118.925 52.812 -4261.22 ENERGY: 1369 2523.1800 3594.2497 5633.7261 11.8853 -89178.2622 1767.6725 0.0000 0.0000 0.0000 -75647.5487 0.0000 -75647.5487 -75647.5487 0.0000 -4534.5218 -4524.8997 329585.6008 -4534.5218 -4524.8997 PRESSURE: 1370 -4627.81 -138.548 -123.795 -138.548 -4703.49 61.9145 -123.795 61.9145 -4322.34 GPRESSURE: 1370 -4603.49 -143.457 -118.228 -135.735 -4670.56 53.0729 -125.047 57.7198 -4263.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2548.6982 3598.5909 5632.9297 12.1655 -89195.6465 1775.3329 0.0000 0.0000 0.0000 -75627.9294 0.0000 -75627.9294 -75627.9294 0.0000 -4551.2101 -4512.5653 329585.6008 -4551.2101 -4512.5653 LINE MINIMIZER BRACKET: DX 0.000710591 0.00142118 DU -0.365691 19.6193 DUDX -5222.04 4260.34 23345.3 PRESSURE: 1371 -4626.63 -131.813 -114.733 -131.813 -4697.48 52.2679 -114.733 52.2679 -4274.3 GPRESSURE: 1371 -4627.34 -132.208 -110.013 -129.575 -4695.26 48.7716 -117.528 51.732 -4260.95 ENERGY: 1371 2520.0888 3594.1135 5633.9544 11.8793 -89174.3924 1766.1713 0.0000 0.0000 0.0000 -75648.1851 0.0000 -75648.1851 -75648.1851 0.0000 -4532.8038 -4527.8479 329585.6008 -4532.8038 -4527.8479 LINE MINIMIZER BRACKET: DX 0.000393588 0.000317003 DU -1.00206 0.636368 DUDX -5222.04 25.693 4260.34 PRESSURE: 1372 -4626.83 -131.666 -114.544 -131.666 -4697.6 52.0528 -114.544 52.0528 -4273.49 GPRESSURE: 1372 -4627.88 -131.96 -109.84 -129.445 -4695.83 48.6788 -117.37 51.6011 -4260.95 ENERGY: 1372 2519.7710 3594.1178 5633.9841 11.8800 -89173.9121 1765.9900 0.0000 0.0000 0.0000 -75648.1692 0.0000 -75648.1692 -75648.1692 0.0000 -4532.6418 -4528.2192 329585.6008 -4532.6418 -4528.2192 LINE MINIMIZER BRACKET: DX 3.93588e-05 0.000317003 DU -0.0158362 0.636368 DUDX -499.598 25.693 4260.34 PRESSURE: 1373 -4626.66 -131.792 -114.71 -131.792 -4697.51 52.251 -114.71 52.251 -4274.22 GPRESSURE: 1373 -4627.4 -132.178 -109.991 -129.557 -4695.33 48.7667 -117.508 51.723 -4260.96 ENERGY: 1373 2520.0563 3594.1138 5633.9574 11.8793 -89174.3522 1766.1531 0.0000 0.0000 0.0000 -75648.1923 0.0000 -75648.1923 -75648.1923 0.0000 -4532.7964 -4527.8941 329585.6008 -4532.7964 -4527.8941 LINE MINIMIZER BRACKET: DX 3.54229e-05 3.93588e-06 DU -0.0230735 0.00723726 DUDX -499.598 -26.9082 25.693 PRESSURE: 1374 -4626.65 -131.796 -114.71 -131.796 -4697.5 52.2496 -114.71 52.2496 -4274.23 GPRESSURE: 1374 -4627.39 -132.182 -109.991 -129.56 -4695.32 48.7641 -117.508 51.7208 -4260.95 ENERGY: 1374 2520.0596 3594.1137 5633.9571 11.8793 -89174.3547 1766.1549 0.0000 0.0000 0.0000 -75648.1901 0.0000 -75648.1901 -75648.1901 0.0000 -4532.7953 -4527.8877 329585.6008 -4532.7953 -4527.8877 LINE MINIMIZER BRACKET: DX 3.54229e-05 3.93588e-07 DU -0.0230735 0.00225342 DUDX -499.598 -26.9082 -21.6441 PRESSURE: 1375 -4626.66 -131.792 -114.71 -131.792 -4697.51 52.251 -114.71 52.251 -4274.22 GPRESSURE: 1375 -4627.4 -132.178 -109.991 -129.557 -4695.33 48.7667 -117.508 51.723 -4260.96 ENERGY: 1375 2520.0563 3594.1138 5633.9574 11.8793 -89174.3522 1766.1531 0.0000 0.0000 0.0000 -75648.1923 0.0000 -75648.1923 -75648.1923 0.0000 -4532.7964 -4527.8941 329585.6008 -4532.7964 -4527.8941 LINE MINIMIZER REDUCING GRADIENT FROM 14112.6 TO 14.1126 PRESSURE: 1376 -4638.6 -130.793 -115.188 -130.793 -4709.65 50.9937 -115.188 50.9937 -4271.11 GPRESSURE: 1376 -4631.06 -132.413 -110.402 -128.299 -4700.44 50.2723 -115.409 51.9161 -4254.77 ENERGY: 1376 2520.4932 3592.3541 5633.3394 11.6785 -89182.6795 1769.2471 0.0000 0.0000 0.0000 -75655.5671 0.0000 -75655.5671 -75655.5671 0.0000 -4539.7832 -4528.7559 329585.6008 -4539.7832 -4528.7559 PRESSURE: 1377 -4654.06 -129.697 -115.62 -129.697 -4725.27 49.6916 -115.62 49.6916 -4271.35 GPRESSURE: 1377 -4635.09 -132.574 -110.698 -126.984 -4705.73 51.7829 -113.162 52.1164 -4248.94 ENERGY: 1377 2524.5582 3592.0093 5632.7751 11.5265 -89191.0552 1772.6941 0.0000 0.0000 0.0000 -75657.4920 0.0000 -75657.4920 -75657.4920 0.0000 -4550.2287 -4529.9183 329585.6008 -4550.2287 -4529.9183 PRESSURE: 1378 -4695.63 -127.504 -116.803 -127.504 -4767 46.7892 -116.803 46.7892 -4282.01 GPRESSURE: 1378 -4644.35 -133.011 -111.399 -124.466 -4716.82 54.6373 -108.695 52.376 -4238.32 ENERGY: 1378 2543.5662 3595.5689 5631.8089 11.3697 -89208.0310 1780.6953 0.0000 0.0000 0.0000 -75645.0218 0.0000 -75645.0218 -75645.0218 0.0000 -4581.5444 -4533.1642 329585.6008 -4581.5444 -4533.1642 LINE MINIMIZER BRACKET: DX 0.000711125 0.00142225 DU -1.92484 12.4702 DUDX -6519.23 1085.48 16358.6 PRESSURE: 1379 -4651.68 -129.868 -115.557 -129.868 -4722.87 49.8827 -115.557 49.8827 -4271.13 GPRESSURE: 1379 -4634.54 -132.564 -110.658 -127.185 -4705.01 51.5675 -113.489 52.0888 -4249.77 ENERGY: 1379 2523.7541 3591.9718 5632.8525 11.5453 -89189.8873 1772.1787 0.0000 0.0000 0.0000 -75657.5849 0.0000 -75657.5849 -75657.5849 0.0000 -4548.5618 -4529.7748 329585.6008 -4548.5618 -4529.7748 LINE MINIMIZER BRACKET: DX 0.00060935 0.000101775 DU -2.01773 0.0928901 DUDX -6519.23 -3.82431 1085.48 LINE MINIMIZER REDUCING GRADIENT FROM 12755.9 TO 12.7559 PRESSURE: 1380 -4644.4 -128.805 -120.049 -128.805 -4716.27 49.267 -120.049 49.267 -4265.16 GPRESSURE: 1380 -4627.98 -132.236 -117.925 -126.991 -4701.18 52.6761 -120.525 52.1992 -4248.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2521.4904 3590.7406 5632.3139 11.3607 -89194.9495 1774.7822 0.0000 0.0000 0.0000 -75664.2618 0.0000 -75664.2618 -75664.2618 0.0000 -4541.9428 -4526.0284 329585.6008 -4541.9428 -4526.0284 PRESSURE: 1381 -4640.71 -127.554 -124.559 -127.554 -4713.15 48.6541 -124.559 48.6541 -4262.34 GPRESSURE: 1381 -4622.23 -131.727 -125.162 -126.621 -4697.94 53.789 -127.54 52.3196 -4248.49 ENERGY: 1381 2522.6594 3590.8169 5631.8354 11.2794 -89200.2667 1777.7007 0.0000 0.0000 0.0000 -75665.9748 0.0000 -75665.9748 -75665.9748 0.0000 -4538.7305 -4522.8882 329585.6008 -4538.7305 -4522.8882 PRESSURE: 1382 -4643 -125.153 -133.802 -125.153 -4716.61 47.455 -133.802 47.455 -4265.85 GPRESSURE: 1382 -4612.05 -130.862 -139.701 -126.047 -4692.49 56.0816 -141.668 52.6406 -4248.63 ENERGY: 1382 2535.2979 3594.8933 5631.0576 11.4249 -89211.0980 1784.5256 0.0000 0.0000 0.0000 -75653.8987 0.0000 -75653.8987 -75653.8987 0.0000 -4541.8191 -4517.7224 329585.6008 -4541.8191 -4517.7224 LINE MINIMIZER BRACKET: DX 0.000734541 0.00146908 DU -1.71297 12.076 DUDX -5781.41 1202.76 15221.2 PRESSURE: 1383 -4641.08 -127.766 -123.805 -127.766 -4713.46 48.7451 -123.805 48.7451 -4262.61 GPRESSURE: 1383 -4623.15 -131.811 -123.949 -126.678 -4698.48 53.5855 -126.362 52.2857 -4248.55 ENERGY: 1383 2522.2183 3590.7116 5631.9126 11.2860 -89199.3562 1777.1815 0.0000 0.0000 0.0000 -75666.0463 0.0000 -75666.0463 -75666.0463 0.0000 -4539.0513 -4523.3937 329585.6008 -4539.0513 -4523.3937 LINE MINIMIZER BRACKET: DX 0.000609572 0.000124969 DU -1.78445 0.0714867 DUDX -5781.41 13.2637 1202.76 PRESSURE: 1384 -4641.31 -127.866 -123.423 -127.866 -4713.63 48.8042 -123.423 48.8042 -4262.76 GPRESSURE: 1384 -4623.62 -131.849 -123.344 -126.708 -4698.73 53.501 -125.772 52.2864 -4248.57 ENERGY: 1384 2522.0391 3590.6740 5631.9509 11.2903 -89198.9071 1776.9316 0.0000 0.0000 0.0000 -75666.0213 0.0000 -75666.0213 -75666.0213 0.0000 -4539.2345 -4523.6382 329585.6008 -4539.2345 -4523.6382 LINE MINIMIZER BRACKET: DX 6.09572e-05 0.000124969 DU -0.0249546 0.0714867 DUDX -566.577 13.2637 1202.76 PRESSURE: 1385 -4641.12 -127.773 -123.767 -127.773 -4713.49 48.747 -123.767 48.747 -4262.62 GPRESSURE: 1385 -4623.22 -131.812 -123.889 -126.678 -4698.51 53.573 -126.303 52.282 -4248.55 ENERGY: 1385 2522.1993 3590.7074 5631.9164 11.2864 -89199.3170 1777.1564 0.0000 0.0000 0.0000 -75666.0512 0.0000 -75666.0512 -75666.0512 0.0000 -4539.0754 -4523.4244 329585.6008 -4539.0754 -4523.4244 LINE MINIMIZER BRACKET: DX 5.48615e-05 6.09572e-06 DU -0.0298479 0.00489326 DUDX -566.577 -44.7786 13.2637 PRESSURE: 1386 -4641.11 -127.773 -123.771 -127.773 -4713.48 48.7459 -123.771 48.7459 -4262.62 GPRESSURE: 1386 -4623.21 -131.813 -123.894 -126.679 -4698.51 53.5732 -126.308 52.2817 -4248.55 ENERGY: 1386 2522.2012 3590.7078 5631.9160 11.2863 -89199.3199 1777.1589 0.0000 0.0000 0.0000 -75666.0496 0.0000 -75666.0496 -75666.0496 0.0000 -4539.0717 -4523.4199 329585.6008 -4539.0717 -4523.4199 LINE MINIMIZER BRACKET: DX 5.48615e-05 6.09572e-07 DU -0.0298479 0.00153737 DUDX -566.577 -44.7786 -38.9845 PRESSURE: 1387 -4641.12 -127.773 -123.767 -127.773 -4713.49 48.747 -123.767 48.747 -4262.62 GPRESSURE: 1387 -4623.22 -131.812 -123.889 -126.678 -4698.51 53.573 -126.303 52.282 -4248.55 ENERGY: 1387 2522.1993 3590.7074 5631.9164 11.2864 -89199.3170 1777.1564 0.0000 0.0000 0.0000 -75666.0512 0.0000 -75666.0512 -75666.0512 0.0000 -4539.0754 -4523.4244 329585.6008 -4539.0754 -4523.4244 LINE MINIMIZER REDUCING GRADIENT FROM 15149.6 TO 15.1496 PRESSURE: 1388 -4644.08 -127.86 -120.67 -127.86 -4713.59 49.5709 -120.67 49.5709 -4264.41 GPRESSURE: 1388 -4630.31 -132.091 -121.825 -126.621 -4699.6 51.2638 -124.752 49.6499 -4254.13 ENERGY: 1388 2520.2035 3591.0737 5631.3036 11.3185 -89206.7025 1780.0639 0.0000 0.0000 0.0000 -75672.7394 0.0000 -75672.7394 -75672.7394 0.0000 -4540.6939 -4528.0133 329585.6008 -4540.6939 -4528.0133 PRESSURE: 1389 -4651.12 -127.871 -117.502 -127.871 -4717.62 50.2673 -117.502 50.2673 -4270.24 GPRESSURE: 1389 -4638.23 -132.261 -119.651 -126.492 -4701.16 48.8976 -123.116 46.9653 -4260.69 ENERGY: 1389 2522.7778 3592.9974 5630.7622 11.4569 -89214.3833 1783.3419 0.0000 0.0000 0.0000 -75673.0471 0.0000 -75673.0471 -75673.0471 0.0000 -4546.3257 -4533.3594 329585.6008 -4546.3257 -4533.3594 PRESSURE: 1390 -4676.29 -127.793 -110.805 -127.793 -4737.36 51.0455 -110.805 51.0455 -4293.07 GPRESSURE: 1390 -4655.33 -132.351 -114.831 -126.093 -4705.73 43.7467 -119.415 41.173 -4275.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2541.6572 3601.5229 5629.8966 12.0534 -89230.0647 1791.0709 0.0000 0.0000 0.0000 -75653.8637 0.0000 -75653.8637 -75653.8637 0.0000 -4568.9079 -4545.5981 329585.6008 -4568.9079 -4545.5981 LINE MINIMIZER BRACKET: DX 0.000664081 0.00132816 DU -0.307713 19.1834 DUDX -5284.61 4607.31 24506.5 PRESSURE: 1391 -4647.47 -127.921 -118.984 -127.921 -4715.3 50.0039 -118.984 50.0039 -4267.12 GPRESSURE: 1391 -4634.58 -132.245 -120.684 -126.603 -4700.38 50.0166 -123.904 48.2313 -4257.62 ENERGY: 1391 2521.0416 3591.9303 5630.9993 11.3808 -89210.8783 1781.8058 0.0000 0.0000 0.0000 -75673.7205 0.0000 -75673.7205 -75673.7205 0.0000 -4543.2951 -4530.8597 329585.6008 -4543.2951 -4530.8597 LINE MINIMIZER BRACKET: DX 0.000362383 0.000301698 DU -0.981148 0.673436 DUDX -5284.61 109.575 4607.31 PRESSURE: 1392 -4647.1 -127.926 -119.15 -127.926 -4715.11 49.9856 -119.15 49.9856 -4266.81 GPRESSURE: 1392 -4634.17 -132.241 -120.797 -126.617 -4700.33 50.1653 -123.986 48.3969 -4257.27 ENERGY: 1392 2520.8965 3591.8238 5631.0288 11.3731 -89210.4790 1781.6266 0.0000 0.0000 0.0000 -75673.7302 0.0000 -75673.7302 -75673.7302 0.0000 -4543.0072 -4530.5909 329585.6008 -4543.0072 -4530.5909 LINE MINIMIZER BRACKET: DX 0.000326145 3.62383e-05 DU -0.990779 0.00963071 DUDX -5284.61 -430.217 109.575 PRESSURE: 1393 -4647.2 -127.934 -119.111 -127.934 -4715.16 49.9941 -119.111 49.9941 -4266.91 GPRESSURE: 1393 -4634.29 -132.251 -120.774 -126.621 -4700.34 50.1224 -123.973 48.3491 -4257.38 ENERGY: 1393 2520.9399 3591.8562 5631.0196 11.3755 -89210.5999 1781.6819 0.0000 0.0000 0.0000 -75673.7268 0.0000 -75673.7268 -75673.7268 0.0000 -4543.0920 -4530.6711 329585.6008 -4543.0920 -4530.6711 LINE MINIMIZER BRACKET: DX 0.000326145 1.12003e-05 DU -0.990779 0.00338878 DUDX -5284.61 -430.217 -263.353 PRESSURE: 1394 -4647.1 -127.926 -119.15 -127.926 -4715.11 49.9856 -119.15 49.9856 -4266.81 GPRESSURE: 1394 -4634.17 -132.241 -120.797 -126.617 -4700.33 50.1653 -123.987 48.3969 -4257.27 ENERGY: 1394 2520.8965 3591.8238 5631.0288 11.3731 -89210.4790 1781.6266 0.0000 0.0000 0.0000 -75673.7302 0.0000 -75673.7302 -75673.7302 0.0000 -4543.0072 -4530.5909 329585.6008 -4543.0072 -4530.5909 LINE MINIMIZER REDUCING GRADIENT FROM 14328.1 TO 14.3281 PRESSURE: 1395 -4641.04 -128.364 -118.997 -128.364 -4711.77 58.5028 -118.997 58.5028 -4258.29 GPRESSURE: 1395 -4628.26 -131.888 -118.731 -126.094 -4695.13 55.7131 -123.526 54.7742 -4250.65 ENERGY: 1395 2520.9657 3592.8358 5630.3852 11.3764 -89220.5589 1784.3779 0.0000 0.0000 0.0000 -75680.6179 0.0000 -75680.6179 -75680.6179 0.0000 -4537.0354 -4524.6823 329585.6008 -4537.0354 -4524.6823 PRESSURE: 1396 -4638.62 -128.917 -118.801 -128.917 -4712.2 66.9732 -118.801 66.9732 -4253.41 GPRESSURE: 1396 -4622.88 -131.664 -116.584 -125.709 -4690.51 61.2378 -122.96 61.1415 -4244.75 ENERGY: 1396 2525.1417 3595.3635 5629.7944 11.4017 -89230.8908 1787.4733 0.0000 0.0000 0.0000 -75681.7161 0.0000 -75681.7161 -75681.7161 0.0000 -4534.7430 -4519.3814 329585.6008 -4534.7430 -4519.3814 PRESSURE: 1397 -4644.01 -129.763 -118.807 -129.763 -4723.38 83.6529 -118.807 83.6529 -4253.42 GPRESSURE: 1397 -4612.96 -130.991 -112.576 -124.785 -4682.04 72.1474 -122.078 73.7173 -4233.99 ENERGY: 1397 2545.8660 3604.9660 5628.7734 11.5176 -89251.5691 1794.7550 0.0000 0.0000 0.0000 -75665.6911 0.0000 -75665.6911 -75665.6911 0.0000 -4540.2723 -4509.6659 329585.6008 -4540.2723 -4509.6659 LINE MINIMIZER BRACKET: DX 0.000684396 0.00136879 DU -1.09825 16.025 DUDX -5695.22 2971.74 20436.9 PRESSURE: 1398 -4639.01 -128.733 -118.861 -128.733 -4711.7 64.232 -118.861 64.232 -4254.57 GPRESSURE: 1398 -4624.57 -131.733 -117.283 -125.827 -4692 59.4528 -123.142 59.0822 -4246.57 ENERGY: 1398 2523.3349 3594.3767 5629.9804 11.3910 -89227.5175 1786.4298 0.0000 0.0000 0.0000 -75682.0047 0.0000 -75682.0047 -75682.0047 0.0000 -4535.0951 -4521.0477 329585.6008 -4535.0951 -4521.0477 LINE MINIMIZER BRACKET: DX 0.000462187 0.000222208 DU -1.38684 0.288592 DUDX -5695.22 153.7 2971.74 PRESSURE: 1399 -4639.16 -128.709 -118.888 -128.709 -4711.67 63.6877 -118.888 63.6877 -4254.88 GPRESSURE: 1399 -4624.95 -131.762 -117.442 -125.866 -4692.35 59.1079 -123.196 58.6811 -4246.97 ENERGY: 1399 2523.0136 3594.1915 5630.0198 11.3891 -89226.8360 1786.2174 0.0000 0.0000 0.0000 -75682.0046 0.0000 -75682.0046 -75682.0046 0.0000 -4535.2367 -4521.4213 329585.6008 -4535.2367 -4521.4213 LINE MINIMIZER BRACKET: DX 4.62187e-05 0.000222208 DU -0.000160476 0.288592 DUDX -432.103 153.7 2971.74 LINE MINIMIZER REDUCING GRADIENT FROM 13571.6 TO 13.5716 PRESSURE: 1400 -4637.92 -131.16 -121.062 -131.16 -4702.51 62.1917 -121.062 62.1917 -4255.15 GPRESSURE: 1400 -4624.54 -133.088 -117.913 -127.187 -4688.88 60.9515 -124.364 60.8666 -4247.54 TIMING: 1400 CPU: 204.938, 0.144337/step Wall: 204.938, 0.144337/step, 0.104243 hours remaining, 2578.824219 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 2521.3018 3596.1786 5629.3977 11.3682 -89234.9526 1787.7611 0.0000 0.0000 0.0000 -75688.9452 0.0000 -75688.9452 -75688.9452 0.0000 -4531.8595 -4520.3214 329585.6008 -4531.8595 -4520.3214 PRESSURE: 1401 -4640 -133.595 -123.268 -133.595 -4696.7 60.6613 -123.268 60.6613 -4258.25 GPRESSURE: 1401 -4624.5 -134.437 -118.39 -128.541 -4685.8 62.8281 -125.505 63.0842 -4248.25 ENERGY: 1401 2522.9491 3599.4191 5628.8439 11.4512 -89243.1304 1789.6400 0.0000 0.0000 0.0000 -75690.8271 0.0000 -75690.8271 -75690.8271 0.0000 -4531.6488 -4519.5152 329585.6008 -4531.6488 -4519.5152 PRESSURE: 1402 -4654.37 -138.114 -127.835 -138.114 -4694.86 57.8244 -127.835 57.8244 -4273.76 GPRESSURE: 1402 -4625.75 -136.927 -119.414 -131.026 -4680.47 66.9501 -127.79 67.9303 -4250.87 ENERGY: 1402 2536.3847 3609.6557 5627.9419 11.9345 -89259.9454 1794.4627 0.0000 0.0000 0.0000 -75679.5659 0.0000 -75679.5659 -75679.5659 0.0000 -4540.9972 -4519.0288 329585.6008 -4540.9972 -4519.0288 LINE MINIMIZER BRACKET: DX 0.000691827 0.00138365 DU -1.8819 11.2611 DUDX -6370.44 870.037 15493.9 PRESSURE: 1403 -4639.55 -133.291 -123.001 -133.291 -4697.26 60.8252 -123.001 60.8252 -4257.68 GPRESSURE: 1403 -4624.47 -134.261 -118.333 -128.369 -4686.18 62.5755 -125.369 62.7889 -4248.11 ENERGY: 1403 2522.5702 3598.9598 5628.9074 11.4356 -89242.1281 1789.3941 0.0000 0.0000 0.0000 -75690.8612 0.0000 -75690.8612 -75690.8612 0.0000 -4531.4965 -4519.5880 329585.6008 -4531.4965 -4519.5880 LINE MINIMIZER BRACKET: DX 0.000608 8.3827e-05 DU -1.91605 0.0341579 DUDX -6370.44 -9.52488 870.037 LINE MINIMIZER REDUCING GRADIENT FROM 13618.1 TO 13.6181 PRESSURE: 1404 -4618.78 -131.427 -118.719 -131.427 -4673.45 55.4508 -118.719 55.4508 -4240.92 GPRESSURE: 1404 -4615.27 -132.359 -114.453 -125.841 -4676.28 58.5799 -121.306 59.9999 -4240.97 ENERGY: 1404 2520.1953 3598.8539 5628.2182 11.6554 -89247.1811 1791.0081 0.0000 0.0000 0.0000 -75697.2502 0.0000 -75697.2502 -75697.2502 0.0000 -4511.0510 -4510.8368 329585.6008 -4511.0510 -4510.8368 PRESSURE: 1405 -4601.51 -129.531 -114.674 -129.531 -4653.04 50.0343 -114.674 50.0343 -4227.46 GPRESSURE: 1405 -4606.62 -130.4 -110.736 -123.278 -4666.7 54.576 -117.386 57.2015 -4234.36 ENERGY: 1405 2521.7423 3599.9666 5627.5958 11.9816 -89252.4040 1792.9659 0.0000 0.0000 0.0000 -75698.1517 0.0000 -75698.1517 -75698.1517 0.0000 -4494.0019 -4502.5620 329585.6008 -4494.0019 -4502.5620 PRESSURE: 1406 -4577.23 -125.957 -106.618 -125.957 -4621.98 39.4017 -106.618 39.4017 -4210.39 GPRESSURE: 1406 -4590.78 -126.623 -103.093 -118.363 -4648.16 46.9196 -109.351 51.9326 -4222.7 ENERGY: 1406 2536.5861 3605.8468 5626.5571 12.9495 -89263.2263 1797.9799 0.0000 0.0000 0.0000 -75683.3069 0.0000 -75683.3069 -75683.3069 0.0000 -4469.8707 -4487.2101 329585.6008 -4469.8707 -4487.2101 LINE MINIMIZER BRACKET: DX 0.000670155 0.00134031 DU -0.90157 14.8448 DUDX -5404.58 2820.26 19337.3 PRESSURE: 1407 -4606.95 -130.158 -116.055 -130.158 -4659.6 51.8557 -116.055 51.8557 -4231.58 GPRESSURE: 1407 -4609.48 -131.051 -112.017 -124.129 -4669.93 55.916 -118.732 58.1324 -4236.47 ENERGY: 1407 2520.7799 3599.4536 5627.7989 11.8593 -89250.6021 1792.2637 0.0000 0.0000 0.0000 -75698.4467 0.0000 -75698.4467 -75698.4467 0.0000 -4499.3765 -4505.2952 329585.6008 -4499.3765 -4505.2952 LINE MINIMIZER BRACKET: DX 0.000443294 0.000226861 DU -1.19653 0.294964 DUDX -5404.58 33.9755 2820.26 PRESSURE: 1408 -4608.05 -130.299 -116.32 -130.299 -4660.94 52.2222 -116.32 52.2222 -4232.46 GPRESSURE: 1408 -4610.03 -131.196 -112.262 -124.314 -4670.58 56.1919 -118.991 58.3255 -4236.93 ENERGY: 1408 2520.6443 3599.3696 5627.8395 11.8369 -89250.2616 1792.1312 0.0000 0.0000 0.0000 -75698.4402 0.0000 -75698.4402 -75698.4402 0.0000 -4500.4831 -4505.8457 329585.6008 -4500.4831 -4505.8457 LINE MINIMIZER BRACKET: DX 4.43294e-05 0.000226861 DU -0.00654565 0.294964 DUDX -510.348 33.9755 2820.26 PRESSURE: 1409 -4607.05 -130.176 -116.085 -130.176 -4659.74 51.8887 -116.085 51.8887 -4231.67 GPRESSURE: 1409 -4609.53 -131.069 -112.045 -124.153 -4670.01 55.9399 -118.762 58.1476 -4236.52 ENERGY: 1409 2520.7656 3599.4449 5627.8029 11.8571 -89250.5695 1792.2503 0.0000 0.0000 0.0000 -75698.4486 0.0000 -75698.4486 -75698.4486 0.0000 -4499.4882 -4505.3517 329585.6008 -4499.4882 -4505.3517 LINE MINIMIZER BRACKET: DX 3.98965e-05 4.43294e-06 DU -0.00844389 0.00189824 DUDX -510.348 -20.478 33.9755 PRESSURE: 1410 -4607.05 -130.174 -116.081 -130.174 -4659.73 51.8853 -116.081 51.8853 -4231.66 GPRESSURE: 1410 -4609.53 -131.067 -112.041 -124.15 -4670 55.9372 -118.758 58.1461 -4236.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2520.7670 3599.4458 5627.8025 11.8573 -89250.5759 1792.2517 0.0000 0.0000 0.0000 -75698.4516 0.0000 -75698.4516 -75698.4516 0.0000 -4499.4808 -4505.3500 329585.6008 -4499.4808 -4505.3500 LINE MINIMIZER BRACKET: DX 4.43294e-07 3.98965e-06 DU -0.00301138 0.00490962 DUDX -20.478 -15.0508 33.9755 PRESSURE: 1411 -4607.04 -130.172 -116.079 -130.172 -4659.72 51.8846 -116.079 51.8846 -4231.65 GPRESSURE: 1411 -4609.52 -131.065 -112.039 -124.147 -4670 55.9372 -118.756 58.1471 -4236.51 ENERGY: 1411 2520.7683 3599.4466 5627.8022 11.8575 -89250.5785 1792.2529 0.0000 0.0000 0.0000 -75698.4511 0.0000 -75698.4511 -75698.4511 0.0000 -4499.4703 -4505.3444 329585.6008 -4499.4703 -4505.3444 LINE MINIMIZER BRACKET: DX 4.43294e-07 3.98965e-07 DU -0.00301138 0.00053474 DUDX -20.478 -15.0508 -10.1558 PRESSURE: 1412 -4607.05 -130.174 -116.081 -130.174 -4659.73 51.8853 -116.081 51.8853 -4231.66 GPRESSURE: 1412 -4609.53 -131.067 -112.041 -124.15 -4670 55.9372 -118.758 58.1461 -4236.52 ENERGY: 1412 2520.7670 3599.4458 5627.8025 11.8573 -89250.5759 1792.2517 0.0000 0.0000 0.0000 -75698.4516 0.0000 -75698.4516 -75698.4516 0.0000 -4499.4808 -4505.3500 329585.6008 -4499.4808 -4505.3500 LINE MINIMIZER REDUCING GRADIENT FROM 15110.6 TO 15.1106 PRESSURE: 1413 -4598.88 -128.877 -115.599 -128.877 -4658.75 50.9316 -115.599 50.9316 -4232.55 GPRESSURE: 1413 -4608.13 -129.614 -112.111 -123.347 -4675.45 52.8571 -119.215 55.498 -4242.24 ENERGY: 1413 2518.9925 3599.0827 5627.0901 12.0178 -89256.3554 1794.2890 0.0000 0.0000 0.0000 -75704.8833 0.0000 -75704.8833 -75704.8833 0.0000 -4496.7271 -4508.6049 329585.6008 -4496.7271 -4508.6049 PRESSURE: 1414 -4594.38 -127.653 -115.385 -127.653 -4661.66 49.8132 -115.385 49.8132 -4237.31 GPRESSURE: 1414 -4607.18 -128.246 -112.375 -122.64 -4681.41 49.6986 -119.845 52.7532 -4248.74 ENERGY: 1414 2521.6805 3600.0316 5626.4287 12.2112 -89262.3777 1796.7058 0.0000 0.0000 0.0000 -75705.3198 0.0000 -75705.3198 -75705.3198 0.0000 -4497.7801 -4512.4413 329585.6008 -4497.7801 -4512.4413 PRESSURE: 1415 -4596.57 -125.055 -115.192 -125.055 -4679.06 47.7152 -115.192 47.7152 -4257.56 GPRESSURE: 1415 -4606.8 -125.41 -112.889 -121.191 -4694.84 43.7606 -121.081 47.6162 -4263.18 ENERGY: 1415 2540.4615 3605.8626 5625.2624 12.6966 -89275.0127 1802.7635 0.0000 0.0000 0.0000 -75687.9662 0.0000 -75687.9662 -75687.9662 0.0000 -4511.0605 -4521.6067 329585.6008 -4511.0605 -4521.6067 LINE MINIMIZER BRACKET: DX 0.000629316 0.00125863 DU -0.43651 17.3536 DUDX -5491.62 4155.97 23586.3 PRESSURE: 1416 -4595.91 -128.192 -115.444 -128.192 -4659.97 50.3174 -115.444 50.3174 -4234.75 GPRESSURE: 1416 -4607.58 -128.842 -112.244 -122.956 -4678.83 51.0655 -119.555 53.9454 -4245.82 ENERGY: 1416 2519.9823 3599.4644 5626.7058 12.1243 -89259.7791 1795.6225 0.0000 0.0000 0.0000 -75705.8798 0.0000 -75705.8798 -75705.8798 0.0000 -4496.8776 -4510.7418 329585.6008 -4496.8776 -4510.7418 LINE MINIMIZER BRACKET: DX 0.000359663 0.000269653 DU -0.996461 0.559951 DUDX -5491.62 17.9312 4155.97 PRESSURE: 1417 -4596.14 -128.282 -115.463 -128.282 -4659.77 50.4001 -115.463 50.4001 -4234.44 GPRESSURE: 1417 -4607.62 -128.941 -112.237 -123.018 -4678.46 51.266 -119.526 54.1212 -4245.42 ENERGY: 1417 2519.8177 3599.4070 5626.7435 12.1132 -89259.4124 1795.4835 0.0000 0.0000 0.0000 -75705.8477 0.0000 -75705.8477 -75705.8477 0.0000 -4496.7825 -4510.4959 329585.6008 -4496.7825 -4510.4959 LINE MINIMIZER BRACKET: DX 3.59663e-05 0.000269653 DU -0.0321163 0.559951 DUDX -533.589 17.9312 4155.97 PRESSURE: 1418 -4595.93 -128.208 -115.447 -128.208 -4659.96 50.3324 -115.447 50.3324 -4234.72 GPRESSURE: 1418 -4607.58 -128.859 -112.245 -122.969 -4678.8 51.0923 -119.554 53.9692 -4245.77 ENERGY: 1418 2519.9652 3599.4585 5626.7096 12.1232 -89259.7426 1795.6085 0.0000 0.0000 0.0000 -75705.8777 0.0000 -75705.8777 -75705.8777 0.0000 -4496.8679 -4510.7176 329585.6008 -4496.8679 -4510.7176 LINE MINIMIZER BRACKET: DX 3.59663e-06 0.000269653 DU -0.00206518 0.559951 DUDX -37.2576 17.9312 4155.97 PRESSURE: 1419 -4595.91 -128.194 -115.442 -128.194 -4659.98 50.3204 -115.442 50.3204 -4234.75 GPRESSURE: 1419 -4607.58 -128.843 -112.242 -122.957 -4678.83 51.0697 -119.553 53.9492 -4245.81 ENERGY: 1419 2519.9806 3599.4638 5626.7062 12.1242 -89259.7770 1795.6211 0.0000 0.0000 0.0000 -75705.8812 0.0000 -75705.8812 -75705.8812 0.0000 -4496.8786 -4510.7414 329585.6008 -4496.8786 -4510.7414 LINE MINIMIZER BRACKET: DX 3.23697e-06 3.59663e-07 DU -0.00349007 0.00142488 DUDX -37.2576 12.4096 17.9312 LINE MINIMIZER REDUCING GRADIENT FROM 14699.9 TO 14.6999 PRESSURE: 1420 -4601.51 -134.222 -116.827 -134.222 -4667.51 49.4499 -116.827 49.4499 -4250.89 GPRESSURE: 1420 -4604.27 -134.228 -113.449 -129.968 -4679.59 49.1406 -119.878 52.1342 -4252.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2520.0045 3599.1682 5625.9962 11.9635 -89267.9065 1797.8927 0.0000 0.0000 0.0000 -75712.8815 0.0000 -75712.8815 -75712.8815 0.0000 -4506.6366 -4512.0940 329585.6008 -4506.6366 -4512.0940 PRESSURE: 1421 -4610.94 -140.09 -118.215 -140.09 -4678.38 48.5909 -118.215 48.5909 -4270 GPRESSURE: 1421 -4601.54 -139.511 -114.612 -136.891 -4680.45 47.2745 -120.15 50.374 -4259 ENERGY: 1421 2523.2804 3600.0496 5625.3526 11.8832 -89276.1067 1800.5389 0.0000 0.0000 0.0000 -75715.0019 0.0000 -75715.0019 -75715.0019 0.0000 -4519.7774 -4513.6617 329585.6008 -4519.7774 -4513.6617 PRESSURE: 1422 -4640.91 -151.345 -120.985 -151.345 -4710.26 47.1568 -120.985 47.1568 -4318.57 GPRESSURE: 1422 -4597.38 -149.838 -116.803 -150.482 -4682.62 43.947 -120.536 47.2338 -4273.42 ENERGY: 1422 2539.6301 3605.3467 5624.2627 11.9659 -89293.1076 1807.0385 0.0000 0.0000 0.0000 -75704.8637 0.0000 -75704.8637 -75704.8637 0.0000 -4556.5825 -4517.8028 329585.6008 -4556.5825 -4517.8028 LINE MINIMIZER BRACKET: DX 0.000631456 0.00126291 DU -2.12043 10.1382 DUDX -7168.58 401.534 15708.5 PRESSURE: 1423 -4609.83 -139.513 -118.07 -139.513 -4677.12 48.6614 -118.07 48.6614 -4267.92 GPRESSURE: 1423 -4601.79 -138.99 -114.493 -136.204 -4680.32 47.4436 -120.12 50.5336 -4258.31 ENERGY: 1423 2522.8062 3599.9085 5625.4140 11.8876 -89275.2654 1800.2568 0.0000 0.0000 0.0000 -75714.9922 0.0000 -75714.9922 -75714.9922 0.0000 -4518.2904 -4513.4749 329585.6008 -4518.2904 -4513.4749 LINE MINIMIZER BRACKET: DX 6.31456e-05 0.00126291 DU -0.00971918 10.1382 DUDX -357.492 401.534 15708.5 PRESSURE: 1424 -4610.53 -139.874 -118.152 -139.874 -4677.93 48.6105 -118.152 48.6105 -4269.25 GPRESSURE: 1424 -4601.63 -139.315 -114.558 -136.634 -4680.41 47.3306 -120.128 50.4259 -4258.75 ENERGY: 1424 2523.1052 3599.9972 5625.3748 11.8847 -89275.8037 1800.4365 0.0000 0.0000 0.0000 -75715.0053 0.0000 -75715.0053 -75715.0053 0.0000 -4519.2375 -4513.5953 329585.6008 -4519.2375 -4513.5953 LINE MINIMIZER BRACKET: DX 4.03217e-05 2.28239e-05 DU -0.0131016 0.00338241 DUDX -357.492 126.921 401.534 PRESSURE: 1425 -4610.43 -139.819 -118.14 -139.819 -4677.81 48.6173 -118.14 48.6173 -4269.08 GPRESSURE: 1425 -4601.64 -139.265 -114.55 -136.569 -4680.39 47.346 -120.127 50.4409 -4258.7 ENERGY: 1425 2523.0624 3599.9845 5625.3803 11.8851 -89275.7300 1800.4112 0.0000 0.0000 0.0000 -75715.0065 0.0000 -75715.0065 -75715.0065 0.0000 -4519.1059 -4513.5803 329585.6008 -4519.1059 -4513.5803 LINE MINIMIZER BRACKET: DX 3.46586e-05 5.66305e-06 DU -0.0143245 0.00122288 DUDX -357.492 58.9474 126.921 PRESSURE: 1426 -4610.37 -139.782 -118.131 -139.782 -4677.74 48.6248 -118.131 48.6248 -4268.97 GPRESSURE: 1426 -4601.66 -139.231 -114.541 -136.526 -4680.39 47.3589 -120.124 50.4532 -4258.67 ENERGY: 1426 2523.0364 3599.9767 5625.3836 11.8854 -89275.6847 1800.3957 0.0000 0.0000 0.0000 -75715.0070 0.0000 -75715.0070 -75715.0070 0.0000 -4519.0253 -4513.5712 329585.6008 -4519.0253 -4513.5712 LINE MINIMIZER BRACKET: DX 3.11928e-05 3.46586e-06 DU -0.0147925 0.000468034 DUDX -357.492 17.2633 58.9474 PRESSURE: 1427 -4610.32 -139.747 -118.122 -139.747 -4677.68 48.6281 -118.122 48.6281 -4268.87 GPRESSURE: 1427 -4601.68 -139.199 -114.534 -136.485 -4680.39 47.3678 -120.121 50.4611 -4258.64 ENERGY: 1427 2523.0130 3599.9698 5625.3867 11.8856 -89275.6484 1800.3818 0.0000 0.0000 0.0000 -75715.0116 0.0000 -75715.0116 -75715.0116 0.0000 -4518.9580 -4513.5681 329585.6008 -4518.9580 -4513.5681 LINE MINIMIZER BRACKET: DX 2.80735e-05 3.11928e-06 DU -0.0194536 0.00466108 DUDX -357.492 -20.2137 17.2633 PRESSURE: 1428 -4610.33 -139.751 -118.123 -139.751 -4677.69 48.6285 -118.123 48.6285 -4268.88 GPRESSURE: 1428 -4601.68 -139.202 -114.535 -136.49 -4680.38 47.3677 -120.121 50.461 -4258.64 ENERGY: 1428 2523.0153 3599.9704 5625.3864 11.8856 -89275.6519 1800.3831 0.0000 0.0000 0.0000 -75715.0111 0.0000 -75715.0111 -75715.0111 0.0000 -4518.9646 -4513.5682 329585.6008 -4518.9646 -4513.5682 LINE MINIMIZER BRACKET: DX 2.80735e-05 3.11928e-07 DU -0.0194536 0.000575102 DUDX -357.492 -20.2137 -16.4556 PRESSURE: 1429 -4610.32 -139.747 -118.122 -139.747 -4677.68 48.6281 -118.122 48.6281 -4268.87 GPRESSURE: 1429 -4601.68 -139.199 -114.534 -136.485 -4680.39 47.3678 -120.121 50.4611 -4258.64 ENERGY: 1429 2523.0130 3599.9698 5625.3867 11.8856 -89275.6484 1800.3818 0.0000 0.0000 0.0000 -75715.0116 0.0000 -75715.0116 -75715.0116 0.0000 -4518.9580 -4513.5681 329585.6008 -4518.9580 -4513.5681 LINE MINIMIZER REDUCING GRADIENT FROM 13494.4 TO 13.4944 PRESSURE: 1430 -4618.16 -135.719 -117.914 -135.719 -4683.38 47.1986 -117.914 47.1986 -4268.57 GPRESSURE: 1430 -4603.47 -136.55 -113.771 -133.38 -4680.86 46.9355 -118.86 51.1216 -4256.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2522.7554 3598.6509 5624.7824 11.6189 -89281.8298 1802.5443 0.0000 0.0000 0.0000 -75721.4780 0.0000 -75721.4780 -75721.4780 0.0000 -4523.3690 -4513.5177 329585.6008 -4523.3690 -4513.5177 PRESSURE: 1431 -4629.33 -131.482 -117.62 -131.482 -4692.44 45.5916 -117.62 45.5916 -4271.53 GPRESSURE: 1431 -4605.68 -133.731 -112.862 -130.099 -4681.68 46.3369 -117.471 51.5859 -4254.3 ENERGY: 1431 2525.6735 3598.4154 5624.2415 11.4597 -89288.2170 1805.0392 0.0000 0.0000 0.0000 -75723.3878 0.0000 -75723.3878 -75723.3878 0.0000 -4531.0990 -4513.8870 329585.6008 -4531.0990 -4513.8870 PRESSURE: 1432 -4661.91 -122.415 -116.982 -122.415 -4720.01 42.4509 -116.982 42.4509 -4286.77 GPRESSURE: 1432 -4611.57 -127.607 -110.864 -123.102 -4683.67 45.2328 -114.527 52.5431 -4251.41 ENERGY: 1432 2541.0280 3601.1923 5623.3495 11.4642 -89301.4200 1811.0912 0.0000 0.0000 0.0000 -75713.2948 0.0000 -75713.2948 -75713.2948 0.0000 -4556.2308 -4515.5515 329585.6008 -4556.2308 -4515.5515 LINE MINIMIZER BRACKET: DX 0.000650982 0.00130196 DU -1.90986 10.0931 DUDX -6441.02 624.421 14829.8 PRESSURE: 1433 -4628.07 -131.905 -117.647 -131.905 -4691.43 45.7861 -117.647 45.7861 -4271.06 GPRESSURE: 1433 -4605.45 -134.01 -112.953 -130.424 -4681.63 46.4313 -117.608 51.574 -4254.44 ENERGY: 1433 2525.2389 3598.3902 5624.2927 11.4708 -89287.5766 1804.7743 0.0000 0.0000 0.0000 -75723.4097 0.0000 -75723.4097 -75723.4097 0.0000 -4530.1859 -4513.8419 329585.6008 -4530.1859 -4513.8419 LINE MINIMIZER BRACKET: DX 0.000585884 6.50982e-05 DU -1.93176 0.0219034 DUDX -6441.02 -82.9184 624.421 PRESSURE: 1434 -4628.2 -131.857 -117.65 -131.857 -4691.53 45.7597 -117.65 45.7597 -4271.1 GPRESSURE: 1434 -4605.48 -133.976 -112.949 -130.386 -4681.63 46.4154 -117.599 51.5682 -4254.42 ENERGY: 1434 2525.2809 3598.3922 5624.2876 11.4696 -89287.6397 1804.8007 0.0000 0.0000 0.0000 -75723.4088 0.0000 -75723.4088 -75723.4088 0.0000 -4530.2748 -4513.8455 329585.6008 -4530.2748 -4513.8455 LINE MINIMIZER BRACKET: DX 0.000585884 6.50982e-06 DU -1.93176 0.000952041 DUDX -6441.02 -82.9184 -12.1294 PRESSURE: 1435 -4628.07 -131.905 -117.647 -131.905 -4691.43 45.7861 -117.647 45.7861 -4271.06 GPRESSURE: 1435 -4605.45 -134.01 -112.953 -130.424 -4681.63 46.4313 -117.608 51.574 -4254.44 ENERGY: 1435 2525.2389 3598.3902 5624.2927 11.4708 -89287.5766 1804.7743 0.0000 0.0000 0.0000 -75723.4097 0.0000 -75723.4097 -75723.4097 0.0000 -4530.1859 -4513.8419 329585.6008 -4530.1859 -4513.8419 LINE MINIMIZER REDUCING GRADIENT FROM 13330.3 TO 13.3303 PRESSURE: 1436 -4626.55 -131.466 -115.579 -131.466 -4693.95 47.4869 -115.579 47.4869 -4266.97 GPRESSURE: 1436 -4610.17 -135.714 -110.941 -131.953 -4685.61 46.6407 -114.361 50.8997 -4254.78 ENERGY: 1436 2523.7833 3596.0393 5623.6710 11.2874 -89291.1434 1806.8308 0.0000 0.0000 0.0000 -75729.5316 0.0000 -75729.5316 -75729.5316 0.0000 -4529.1592 -4516.8542 329585.6008 -4529.1592 -4516.8542 PRESSURE: 1437 -4628.71 -130.843 -113.509 -130.843 -4699.78 49.4876 -113.509 49.4876 -4265.64 GPRESSURE: 1437 -4615.76 -137.226 -108.852 -133.298 -4689.93 47.117 -111.036 50.4826 -4255.18 ENERGY: 1437 2525.9571 3594.8247 5623.0910 11.1424 -89294.8522 1809.1968 0.0000 0.0000 0.0000 -75730.6402 0.0000 -75730.6402 -75730.6402 0.0000 -4531.3775 -4520.2893 329585.6008 -4531.3775 -4520.2893 PRESSURE: 1438 -4643.4 -129.213 -109.524 -129.213 -4721.24 54.0553 -109.524 54.0553 -4272.41 GPRESSURE: 1438 -4628.84 -139.843 -104.626 -135.607 -4699.45 48.5458 -104.326 50.0913 -4257.31 ENERGY: 1438 2541.2224 3595.8037 5622.0574 10.9681 -89302.8699 1814.9273 0.0000 0.0000 0.0000 -75717.8910 0.0000 -75717.8910 -75717.8910 0.0000 -4545.6817 -4528.5357 329585.6008 -4545.6817 -4528.5357 LINE MINIMIZER BRACKET: DX 0.000646826 0.00129365 DU -1.10855 12.7492 DUDX -5634.18 2092.69 17667.5 PRESSURE: 1439 -4627.78 -131.036 -114.082 -131.036 -4697.84 48.9582 -114.082 48.9582 -4265.67 GPRESSURE: 1439 -4614.16 -136.833 -109.435 -132.945 -4688.7 47.0088 -111.96 50.6188 -4255 ENERGY: 1439 2524.9975 3595.0453 5623.2462 11.1785 -89293.8043 1808.5146 0.0000 0.0000 0.0000 -75730.8221 0.0000 -75730.8221 -75730.8221 0.0000 -4530.4286 -4519.2876 329585.6008 -4530.4286 -4519.2876 LINE MINIMIZER BRACKET: DX 0.000469025 0.000177801 DU -1.29048 0.181928 DUDX -5634.18 -34.4372 2092.69 PRESSURE: 1440 -4627.88 -131.019 -114.02 -131.019 -4698.04 49.0162 -114.02 49.0162 -4265.66 GPRESSURE: 1440 -4614.34 -136.875 -109.372 -132.982 -4688.84 47.0247 -111.863 50.6096 -4255.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2525.0811 3595.0194 5623.2306 11.1747 -89293.9205 1808.5817 0.0000 0.0000 0.0000 -75730.8330 0.0000 -75730.8330 -75730.8330 0.0000 -4530.5265 -4519.4007 329585.6008 -4530.5265 -4519.4007 LINE MINIMIZER BRACKET: DX 1.77801e-05 0.000160021 DU -0.0108433 0.192771 DUDX -34.4372 178.226 2092.69 PRESSURE: 1441 -4627.87 -131.018 -114.025 -131.018 -4698.02 49.0082 -114.025 49.0082 -4265.67 GPRESSURE: 1441 -4614.32 -136.868 -109.376 -132.976 -4688.83 47.0217 -111.872 50.6095 -4255.03 ENERGY: 1441 2525.0715 3595.0223 5623.2323 11.1751 -89293.9114 1808.5741 0.0000 0.0000 0.0000 -75730.8360 0.0000 -75730.8360 -75730.8360 0.0000 -4530.5200 -4519.3929 329585.6008 -4530.5200 -4519.3929 LINE MINIMIZER BRACKET: DX 1.57696e-05 2.0105e-06 DU -0.0138686 0.00302531 DUDX -34.4372 154.16 178.226 PRESSURE: 1442 -4627.86 -131.021 -114.035 -131.021 -4698 49.0063 -114.035 49.0063 -4265.66 GPRESSURE: 1442 -4614.3 -136.865 -109.387 -132.973 -4688.81 47.0233 -111.885 50.6135 -4255.02 ENERGY: 1442 2525.0640 3595.0246 5623.2337 11.1755 -89293.8978 1808.5682 0.0000 0.0000 0.0000 -75730.8318 0.0000 -75730.8318 -75730.8318 0.0000 -4530.5073 -4519.3790 329585.6008 -4530.5073 -4519.3790 LINE MINIMIZER BRACKET: DX 1.57696e-06 2.0105e-06 DU -0.00419404 0.00302531 DUDX 135.297 154.16 178.226 PRESSURE: 1443 -4627.87 -131.018 -114.025 -131.018 -4698.02 49.0082 -114.025 49.0082 -4265.67 GPRESSURE: 1443 -4614.32 -136.868 -109.376 -132.976 -4688.83 47.0217 -111.872 50.6095 -4255.03 ENERGY: 1443 2525.0715 3595.0223 5623.2323 11.1751 -89293.9114 1808.5741 0.0000 0.0000 0.0000 -75730.8360 0.0000 -75730.8360 -75730.8360 0.0000 -4530.5200 -4519.3929 329585.6008 -4530.5200 -4519.3929 LINE MINIMIZER REDUCING GRADIENT FROM 14861.3 TO 14.8613 PRESSURE: 1444 -4613.49 -130.285 -115.116 -130.285 -4687.37 51.6674 -115.116 51.6674 -4264.17 GPRESSURE: 1444 -4602.99 -135.88 -112.212 -133.083 -4676.5 48.9026 -112.422 49.793 -4252.86 ENERGY: 1444 2524.0306 3593.3552 5622.5373 11.0837 -89299.3328 1810.8124 0.0000 0.0000 0.0000 -75737.5137 0.0000 -75737.5137 -75737.5137 0.0000 -4521.6763 -4510.7819 329585.6008 -4521.6763 -4510.7819 PRESSURE: 1445 -4602.71 -129.526 -116.125 -129.526 -4680.38 54.5801 -116.125 54.5801 -4266 GPRESSURE: 1445 -4592.11 -134.865 -114.961 -133.148 -4664.56 50.9956 -112.868 49.177 -4250.92 ENERGY: 1445 2526.0590 3592.8831 5621.9196 11.0521 -89304.8908 1813.3614 0.0000 0.0000 0.0000 -75739.6156 0.0000 -75739.6156 -75739.6156 0.0000 -4516.3615 -4502.5300 329585.6008 -4516.3615 -4502.5300 PRESSURE: 1446 -4591.75 -127.884 -118.136 -127.884 -4677.43 60.3346 -118.136 60.3346 -4279.95 GPRESSURE: 1446 -4571.42 -132.68 -120.445 -133.138 -4642 54.9668 -113.741 47.6699 -4248.08 ENERGY: 1446 2539.3396 3595.5264 5620.9223 11.1671 -89316.5221 1819.4644 0.0000 0.0000 0.0000 -75730.1024 0.0000 -75730.1024 -75730.1024 0.0000 -4516.3752 -4487.1664 329585.6008 -4516.3752 -4487.1664 LINE MINIMIZER BRACKET: DX 0.000600524 0.00120105 DU -2.1019 9.51324 DUDX -7324.22 242.432 15507.5 PRESSURE: 1447 -4603.58 -129.616 -116.011 -129.616 -4680.92 54.2901 -116.011 54.2901 -4265.63 GPRESSURE: 1447 -4593.13 -134.981 -114.674 -133.156 -4665.74 50.7895 -112.811 49.2439 -4251.06 ENERGY: 1447 2525.7180 3592.8765 5621.9778 11.0526 -89304.3066 1813.0920 0.0000 0.0000 0.0000 -75739.5897 0.0000 -75739.5897 -75739.5897 0.0000 -4516.7085 -4503.3136 329585.6008 -4516.7085 -4503.3136 LINE MINIMIZER BRACKET: DX 6.00524e-05 0.00120105 DU -0.0259586 9.51324 DUDX -515.504 242.432 15507.5 PRESSURE: 1448 -4602.87 -129.534 -116.104 -129.534 -4680.49 54.534 -116.104 54.534 -4265.95 GPRESSURE: 1448 -4592.3 -134.877 -114.91 -133.141 -4664.79 50.9647 -112.857 49.195 -4250.96 ENERGY: 1448 2525.9954 3592.8810 5621.9300 11.0521 -89304.7976 1813.3128 0.0000 0.0000 0.0000 -75739.6262 0.0000 -75739.6262 -75739.6262 0.0000 -4516.4351 -4502.6841 329585.6008 -4516.4351 -4502.6841 LINE MINIMIZER BRACKET: DX 4.92634e-05 1.0789e-05 DU -0.0365107 0.010552 DUDX -515.504 106.275 242.432 PRESSURE: 1449 -4602.93 -129.548 -116.102 -129.548 -4680.53 54.5071 -116.102 54.5071 -4265.91 GPRESSURE: 1449 -4592.38 -134.893 -114.893 -133.148 -4664.88 50.9446 -112.86 49.1975 -4250.97 ENERGY: 1449 2525.9668 3592.8802 5621.9347 11.0522 -89304.7473 1813.2906 0.0000 0.0000 0.0000 -75739.6228 0.0000 -75739.6228 -75739.6228 0.0000 -4516.4600 -4502.7459 329585.6008 -4516.4600 -4502.7459 LINE MINIMIZER BRACKET: DX 4.92634e-06 1.0789e-05 DU -0.00338498 0.010552 DUDX 44.0883 106.275 242.432 PRESSURE: 1450 -4602.87 -129.534 -116.104 -129.534 -4680.49 54.534 -116.104 54.534 -4265.95 GPRESSURE: 1450 -4592.3 -134.877 -114.91 -133.14 -4664.79 50.9647 -112.857 49.195 -4250.96 TIMING: 1450 CPU: 211.991, 0.141072/step Wall: 211.991, 0.141072/step, 0.0999263 hours remaining, 2578.867188 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 2525.9954 3592.8810 5621.9300 11.0521 -89304.7976 1813.3128 0.0000 0.0000 0.0000 -75739.6262 0.0000 -75739.6262 -75739.6262 0.0000 -4516.4351 -4502.6841 329585.6008 -4516.4351 -4502.6841 LINE MINIMIZER REDUCING GRADIENT FROM 14824.5 TO 14.8245 PRESSURE: 1451 -4610.23 -125.331 -114.036 -125.331 -4685.41 51.1625 -114.036 51.1625 -4266.89 GPRESSURE: 1451 -4593.91 -128.149 -114.776 -127.425 -4663.98 50.122 -112.068 46.7348 -4249.26 ENERGY: 1451 2525.9302 3593.7633 5621.3118 11.0571 -89313.1335 1815.2641 0.0000 0.0000 0.0000 -75745.8071 0.0000 -75745.8071 -75745.8071 0.0000 -4520.8423 -4502.3845 329585.6008 -4520.8423 -4502.3845 PRESSURE: 1452 -4621.51 -120.79 -112.04 -120.79 -4694.28 47.7187 -112.04 47.7187 -4271.45 GPRESSURE: 1452 -4596.2 -121.136 -114.765 -121.43 -4663.88 49.2148 -111.394 44.1944 -4248.16 ENERGY: 1452 2529.5942 3595.7952 5620.7482 11.1278 -89321.8323 1817.5197 0.0000 0.0000 0.0000 -75747.0473 0.0000 -75747.0473 -75747.0473 0.0000 -4529.0802 -4502.7480 329585.6008 -4529.0802 -4502.7480 PRESSURE: 1453 -4655.3 -111.338 -107.933 -111.338 -4722.54 40.7727 -107.933 40.7727 -4290.35 GPRESSURE: 1453 -4602.31 -106.906 -114.759 -109.277 -4664.44 47.3402 -110.09 38.9912 -4246.69 ENERGY: 1453 2548.1556 3603.3050 5619.7898 11.4749 -89339.5432 1823.0187 0.0000 0.0000 0.0000 -75733.7991 0.0000 -75733.7991 -75733.7991 0.0000 -4556.0663 -4504.4823 329585.6008 -4556.0663 -4504.4823 LINE MINIMIZER BRACKET: DX 0.000598005 0.00119601 DU -1.24016 13.2482 DUDX -6275.56 2318.9 19683 PRESSURE: 1454 -4618.1 -122.012 -112.547 -122.012 -4691.55 48.5773 -112.547 48.5773 -4269.93 GPRESSURE: 1454 -4595.48 -123.005 -114.744 -123.032 -4663.83 49.4039 -111.55 44.8143 -4248.43 ENERGY: 1454 2528.2643 3595.1472 5620.8916 11.1026 -89319.4935 1816.8938 0.0000 0.0000 0.0000 -75747.1940 0.0000 -75747.1940 -75747.1940 0.0000 -4526.5259 -4502.5797 329585.6008 -4526.5259 -4502.5797 LINE MINIMIZER BRACKET: DX 0.000440163 0.000157842 DU -1.38691 0.146754 DUDX -6275.56 45.6692 2318.9 PRESSURE: 1455 -4617.22 -122.358 -112.699 -122.358 -4690.84 48.8344 -112.699 48.8344 -4269.53 GPRESSURE: 1455 -4595.31 -123.533 -114.749 -123.482 -4663.83 49.477 -111.601 45.0062 -4248.49 ENERGY: 1455 2527.9399 3594.9808 5620.9323 11.0964 -89318.8472 1816.7232 0.0000 0.0000 0.0000 -75747.1746 0.0000 -75747.1746 -75747.1746 0.0000 -4525.8627 -4502.5427 329585.6008 -4525.8627 -4502.5427 LINE MINIMIZER BRACKET: DX 4.40163e-05 0.000157842 DU -0.0193645 0.146754 DUDX -587.552 45.6692 2318.9 PRESSURE: 1456 -4618.01 -122.052 -112.572 -122.052 -4691.49 48.6004 -112.572 48.6004 -4269.89 GPRESSURE: 1456 -4595.46 -123.063 -114.754 -123.081 -4663.84 49.4084 -111.564 44.8316 -4248.43 ENERGY: 1456 2528.2310 3595.1303 5620.8957 11.1020 -89319.4325 1816.8766 0.0000 0.0000 0.0000 -75747.1970 0.0000 -75747.1970 -75747.1970 0.0000 -4526.4630 -4502.5801 329585.6008 -4526.4630 -4502.5801 LINE MINIMIZER BRACKET: DX 3.96147e-05 4.40163e-06 DU -0.0223552 0.00299073 DUDX -587.552 -17.7232 45.6692 PRESSURE: 1457 -4618.02 -122.048 -112.569 -122.048 -4691.5 48.598 -112.569 48.598 -4269.89 GPRESSURE: 1457 -4595.47 -123.058 -114.753 -123.077 -4663.84 49.4079 -111.562 44.8299 -4248.43 ENERGY: 1457 2528.2343 3595.1320 5620.8953 11.1020 -89319.4385 1816.8783 0.0000 0.0000 0.0000 -75747.1965 0.0000 -75747.1965 -75747.1965 0.0000 -4526.4691 -4502.5799 329585.6008 -4526.4691 -4502.5799 LINE MINIMIZER BRACKET: DX 3.96147e-05 4.40163e-07 DU -0.0223552 0.000478056 DUDX -587.552 -17.7232 -11.3952 PRESSURE: 1458 -4618.01 -122.052 -112.572 -122.052 -4691.49 48.6004 -112.572 48.6004 -4269.89 GPRESSURE: 1458 -4595.46 -123.063 -114.754 -123.081 -4663.84 49.4084 -111.564 44.8316 -4248.43 ENERGY: 1458 2528.2310 3595.1303 5620.8957 11.1020 -89319.4325 1816.8766 0.0000 0.0000 0.0000 -75747.1970 0.0000 -75747.1970 -75747.1970 0.0000 -4526.4630 -4502.5801 329585.6008 -4526.4630 -4502.5801 LINE MINIMIZER REDUCING GRADIENT FROM 14593.7 TO 14.5937 PRESSURE: 1459 -4606.51 -127.173 -110.906 -127.173 -4674.43 43.4101 -110.906 43.4101 -4258.74 GPRESSURE: 1459 -4589.03 -127.057 -114.181 -126.967 -4651.46 46.3739 -109.302 41.426 -4243.75 ENERGY: 1459 2527.8009 3595.2671 5620.1723 11.1359 -89326.9941 1819.1740 0.0000 0.0000 0.0000 -75753.4438 0.0000 -75753.4438 -75753.4438 0.0000 -4513.2273 -4494.7451 329585.6008 -4513.2273 -4494.7451 PRESSURE: 1460 -4598.78 -132.166 -109.178 -132.166 -4660.9 38.2095 -109.178 38.2095 -4250.82 GPRESSURE: 1460 -4583.28 -130.957 -113.544 -130.763 -4639.48 43.3433 -106.977 37.985 -4239.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2530.9396 3596.4952 5619.4941 11.2052 -89334.8010 1821.8110 0.0000 0.0000 0.0000 -75754.8559 0.0000 -75754.8559 -75754.8559 0.0000 -4503.5041 -4487.3961 329585.6008 -4503.5041 -4487.3961 PRESSURE: 1461 -4594.46 -141.768 -105.728 -141.768 -4643.57 27.9547 -105.728 27.9547 -4244.6 GPRESSURE: 1461 -4573.67 -138.477 -112.283 -138.113 -4615.84 37.3984 -102.343 31.2193 -4231.77 ENERGY: 1461 2547.9154 3602.2310 5618.2784 11.4505 -89350.9408 1828.2296 0.0000 0.0000 0.0000 -75742.8360 0.0000 -75742.8360 -75742.8360 0.0000 -4494.2126 -4473.7575 329585.6008 -4494.2126 -4473.7575 LINE MINIMIZER BRACKET: DX 0.000598613 0.00119723 DU -1.41208 12.0199 DUDX -6440.87 1748.68 18296.2 PRESSURE: 1462 -4600.08 -131.087 -109.544 -131.087 -4663.53 39.3191 -109.544 39.3191 -4252.2 GPRESSURE: 1462 -4584.42 -130.108 -113.679 -129.937 -4642.03 43.9913 -107.47 38.7239 -4240.28 ENERGY: 1462 2529.9727 3596.1423 5619.6347 11.1875 -89333.1079 1821.2198 0.0000 0.0000 0.0000 -75754.9509 0.0000 -75754.9509 -75754.9509 0.0000 -4505.2684 -4488.9081 329585.6008 -4505.2684 -4488.9081 LINE MINIMIZER BRACKET: DX 0.000471193 0.00012742 DU -1.50711 0.0950297 DUDX -6440.87 1.70663 1748.68 LINE MINIMIZER REDUCING GRADIENT FROM 15033.1 TO 15.0331 PRESSURE: 1463 -4589.78 -125.698 -112.116 -125.698 -4658.22 39.6253 -112.116 39.6253 -4246.87 GPRESSURE: 1463 -4588.13 -126.562 -117.601 -125.174 -4650.19 45.6813 -109.391 39.4074 -4244.49 ENERGY: 1463 2526.9479 3596.7438 5618.8389 11.2598 -89339.6671 1824.1763 0.0000 0.0000 0.0000 -75761.7003 0.0000 -75761.7003 -75761.7003 0.0000 -4498.2899 -4494.2712 329585.6008 -4498.2899 -4494.2712 PRESSURE: 1464 -4582.76 -120.24 -114.78 -120.24 -4656.51 39.9306 -114.78 39.9306 -4244.88 GPRESSURE: 1464 -4591.98 -122.94 -121.601 -120.356 -4658.72 47.3696 -111.388 40.0893 -4249.14 ENERGY: 1464 2526.5760 3598.3738 5618.0976 11.3946 -89346.4548 1827.4804 0.0000 0.0000 0.0000 -75764.5323 0.0000 -75764.5323 -75764.5323 0.0000 -4494.7205 -4499.9490 329585.6008 -4494.7205 -4499.9490 PRESSURE: 1465 -4578.54 -109.243 -120.206 -109.243 -4663.42 40.2598 -120.206 40.2598 -4250.29 GPRESSURE: 1465 -4600.05 -115.614 -129.704 -110.661 -4676.49 50.4807 -115.485 41.1048 -4259.08 ENERGY: 1465 2533.8004 3604.7245 5616.7817 11.8493 -89360.4739 1835.2397 0.0000 0.0000 0.0000 -75758.0783 0.0000 -75758.0783 -75758.0783 0.0000 -4497.4178 -4511.8708 329585.6008 -4497.4178 -4511.8708 LINE MINIMIZER BRACKET: DX 0.000583118 0.00116624 DU -2.83199 6.45403 DUDX -8253.35 -1435.06 12372.2 PRESSURE: 1466 -4581.76 -119.115 -115.33 -119.115 -4656.63 39.9563 -115.33 39.9563 -4244.87 GPRESSURE: 1466 -4592.82 -122.193 -122.426 -119.368 -4660.55 47.6826 -111.801 40.1871 -4250.13 ENERGY: 1466 2526.8289 3598.8373 5617.9518 11.4300 -89347.8913 1828.2063 0.0000 0.0000 0.0000 -75764.6371 0.0000 -75764.6371 -75764.6371 0.0000 -4494.4188 -4501.1685 329585.6008 -4494.4188 -4501.1685 LINE MINIMIZER BRACKET: DX 0.000120073 0.00104616 DU -0.104763 6.55879 DUDX -1435.06 -25.0932 12372.2 PRESSURE: 1467 -4580.91 -118.169 -115.818 -118.169 -4656.73 40.0001 -115.818 40.0001 -4244.95 GPRESSURE: 1467 -4593.48 -121.575 -123.153 -118.538 -4662.03 47.9745 -112.172 40.2928 -4250.99 ENERGY: 1467 2527.1409 3599.2767 5617.8267 11.4630 -89349.0883 1828.8518 0.0000 0.0000 0.0000 -75764.5292 0.0000 -75764.5292 -75764.5292 0.0000 -4494.1992 -4502.1666 329585.6008 -4494.1992 -4502.1666 LINE MINIMIZER BRACKET: DX 0.000120073 0.000104616 DU -0.104763 0.107855 DUDX -1435.06 -25.0932 1205 PRESSURE: 1468 -4581.68 -119.02 -115.37 -119.02 -4656.64 39.958 -115.37 39.958 -4244.85 GPRESSURE: 1468 -4592.9 -122.131 -122.489 -119.285 -4660.7 47.7099 -111.828 40.1951 -4250.19 ENERGY: 1468 2526.8562 3598.8798 5617.9392 11.4332 -89348.0075 1828.2703 0.0000 0.0000 0.0000 -75764.6288 0.0000 -75764.6288 -75764.6288 0.0000 -4494.3882 -4501.2642 329585.6008 -4494.3882 -4501.2642 LINE MINIMIZER BRACKET: DX 0.000120073 1.04616e-05 DU -0.104763 0.00824375 DUDX -1435.06 -25.0932 97.9592 PRESSURE: 1469 -4581.75 -119.105 -115.333 -119.105 -4656.63 39.9569 -115.333 39.9569 -4244.86 GPRESSURE: 1469 -4592.83 -122.187 -122.431 -119.359 -4660.57 47.6856 -111.803 40.1884 -4250.13 ENERGY: 1469 2526.8315 3598.8415 5617.9505 11.4303 -89347.9013 1828.2127 0.0000 0.0000 0.0000 -75764.6347 0.0000 -75764.6347 -75764.6347 0.0000 -4494.4138 -4501.1761 329585.6008 -4494.4138 -4501.1761 LINE MINIMIZER BRACKET: DX 0.000120073 1.04616e-06 DU -0.104763 0.00235903 DUDX -1435.06 -25.0932 -12.7947 PRESSURE: 1470 -4581.76 -119.115 -115.33 -119.115 -4656.63 39.9563 -115.33 39.9563 -4244.87 GPRESSURE: 1470 -4592.82 -122.193 -122.426 -119.368 -4660.55 47.6826 -111.801 40.1872 -4250.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2526.8289 3598.8373 5617.9518 11.4300 -89347.8913 1828.2063 0.0000 0.0000 0.0000 -75764.6371 0.0000 -75764.6371 -75764.6371 0.0000 -4494.4188 -4501.1685 329585.6008 -4494.4188 -4501.1685 LINE MINIMIZER REDUCING GRADIENT FROM 15863.4 TO 15.8634 PRESSURE: 1471 -4577.89 -119.402 -112.567 -119.402 -4639.2 38.4748 -112.567 38.4748 -4248.78 GPRESSURE: 1471 -4589.4 -124.34 -119.583 -120.933 -4646.04 48.5402 -110.282 40.1134 -4250.08 ENERGY: 1471 2524.2548 3600.1951 5617.3169 11.4223 -89355.6919 1831.6146 0.0000 0.0000 0.0000 -75770.8882 0.0000 -75770.8882 -75770.8882 0.0000 -4488.6230 -4495.1751 329585.6008 -4488.6230 -4495.1751 PRESSURE: 1472 -4577.82 -119.551 -109.757 -119.551 -4625.48 36.9995 -109.757 36.9995 -4256.33 GPRESSURE: 1472 -4586.45 -126.364 -116.724 -122.37 -4631.98 49.3759 -108.728 40.0311 -4250.62 ENERGY: 1472 2525.3370 3602.7207 5616.7471 11.4666 -89363.8024 1835.4453 0.0000 0.0000 0.0000 -75772.0858 0.0000 -75772.0858 -75772.0858 0.0000 -4486.5419 -4489.6853 329585.6008 -4486.5419 -4489.6853 PRESSURE: 1473 -4587.88 -119.391 -104.345 -119.391 -4608.77 33.82 -104.345 33.82 -4281.68 GPRESSURE: 1473 -4580.69 -129.954 -111.341 -124.814 -4604.79 50.7325 -105.926 39.5762 -4252.81 ENERGY: 1473 2538.4954 3611.2866 5615.8005 11.7141 -89380.4486 1844.5343 0.0000 0.0000 0.0000 -75758.6177 0.0000 -75758.6177 -75758.6177 0.0000 -4492.7770 -4479.4315 329585.6008 -4492.7770 -4479.4315 LINE MINIMIZER BRACKET: DX 0.000563106 0.00112621 DU -1.1976 13.4681 DUDX -6716.66 2498.02 21209.2 PRESSURE: 1474 -4577.45 -119.57 -110.527 -119.57 -4628.81 37.409 -110.527 37.409 -4253.86 GPRESSURE: 1474 -4587.19 -125.878 -117.507 -122.039 -4635.73 49.1645 -109.155 40.0685 -4250.34 ENERGY: 1474 2524.6841 3601.9234 5616.8946 11.4494 -89361.5544 1834.3671 0.0000 0.0000 0.0000 -75772.2358 0.0000 -75772.2358 -75772.2358 0.0000 -4486.7079 -4491.0876 329585.6008 -4486.7079 -4491.0876 LINE MINIMIZER BRACKET: DX 0.000411029 0.000152077 DU -1.34761 0.150007 DUDX -6716.66 1.8611 2498.02 LINE MINIMIZER REDUCING GRADIENT FROM 14791.1 TO 14.7911 PRESSURE: 1475 -4585.35 -123.016 -112.907 -123.016 -4634.52 35.9542 -112.907 35.9542 -4259.33 GPRESSURE: 1475 -4585.4 -129.697 -116.714 -125.651 -4635.28 49.0834 -109.816 38.9099 -4248.28 ENERGY: 1475 2524.0723 3602.6025 5616.3006 11.3306 -89370.5077 1837.8599 0.0000 0.0000 0.0000 -75778.3418 0.0000 -75778.3418 -75778.3418 0.0000 -4493.0657 -4489.6519 329585.6008 -4493.0657 -4489.6519 PRESSURE: 1476 -4596.63 -126.318 -115.386 -126.318 -4643.7 34.4227 -115.386 34.4227 -4267.97 GPRESSURE: 1476 -4583.83 -133.408 -116.061 -129.152 -4635.23 48.9344 -110.619 37.6777 -4246.59 ENERGY: 1476 2526.6521 3604.4279 5615.7584 11.2579 -89379.7716 1841.8473 0.0000 0.0000 0.0000 -75779.8280 0.0000 -75779.8280 -75779.8280 0.0000 -4502.7695 -4488.5519 329585.6008 -4502.7695 -4488.5519 PRESSURE: 1477 -4627.93 -132.267 -120.935 -132.267 -4672.09 31.3132 -120.935 31.3132 -4294.81 GPRESSURE: 1477 -4579.88 -140.27 -115.512 -135.57 -4635.97 48.6276 -113.002 35.166 -4244.27 ENERGY: 1477 2541.4297 3611.5252 5614.8327 11.2556 -89398.9530 1851.5952 0.0000 0.0000 0.0000 -75768.3146 0.0000 -75768.3146 -75768.3146 0.0000 -4531.6106 -4486.7073 329585.6008 -4531.6106 -4486.7073 LINE MINIMIZER BRACKET: DX 0.000577405 0.00115481 DU -1.48615 11.5133 DUDX -6679.41 1546.04 18490.4 PRESSURE: 1478 -4594.31 -125.715 -114.929 -125.715 -4641.72 34.6921 -114.929 34.6921 -4266.09 GPRESSURE: 1478 -4584.16 -132.725 -116.188 -128.512 -4635.22 48.9418 -110.472 37.8914 -4246.86 ENERGY: 1478 2525.9244 3603.9979 5615.8561 11.2680 -89378.0191 1841.0585 0.0000 0.0000 0.0000 -75779.9140 0.0000 -75779.9140 -75779.9140 0.0000 -4500.7076 -4488.7468 329585.6008 -4500.7076 -4488.7468 LINE MINIMIZER BRACKET: DX 0.000469066 0.000108339 DU -1.5722 0.0860507 DUDX -6679.41 -7.27075 1546.04 LINE MINIMIZER REDUCING GRADIENT FROM 12878.8 TO 12.8788 PRESSURE: 1479 -4593.9 -125.13 -115.333 -125.13 -4647.28 37.5704 -115.333 37.5704 -4262.59 GPRESSURE: 1479 -4581.33 -131.682 -114.388 -127.829 -4640.53 49.7406 -109.215 37.2101 -4246.8 ENERGY: 1479 2525.5943 3603.1735 5615.1934 11.1969 -89385.7772 1844.6510 0.0000 0.0000 0.0000 -75785.9680 0.0000 -75785.9680 -75785.9680 0.0000 -4501.2588 -4489.5521 329585.6008 -4501.2588 -4489.5521 PRESSURE: 1480 -4596.18 -124.485 -115.914 -124.485 -4655.79 40.336 -115.914 40.336 -4261.89 GPRESSURE: 1480 -4578.47 -130.562 -112.786 -127.075 -4646.1 50.4555 -108.146 36.4232 -4247.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2527.7412 3603.2429 5614.5855 11.1939 -89393.6705 1848.5861 0.0000 0.0000 0.0000 -75788.3208 0.0000 -75788.3208 -75788.3208 0.0000 -4504.6221 -4490.5514 329585.6008 -4504.6221 -4490.5514 PRESSURE: 1481 -4609.14 -123.233 -116.897 -123.233 -4681.64 45.6529 -116.897 45.6529 -4268.83 GPRESSURE: 1481 -4573 -128.304 -109.496 -125.6 -4657.96 51.7145 -105.939 34.6634 -4248.57 ENERGY: 1481 2539.4691 3606.0626 5613.5393 11.3924 -89410.0071 1857.5739 0.0000 0.0000 0.0000 -75781.9698 0.0000 -75781.9698 -75781.9698 0.0000 -4519.8698 -4493.1750 329585.6008 -4519.8698 -4493.1750 LINE MINIMIZER BRACKET: DX 0.000611241 0.00122248 DU -2.3528 6.35101 DUDX -6871.87 -833.857 11372.4 PRESSURE: 1482 -4596.97 -124.386 -116.017 -124.386 -4657.82 40.8475 -116.017 40.8475 -4262.06 GPRESSURE: 1482 -4577.91 -130.367 -112.456 -126.957 -4647.22 50.5535 -107.925 36.2263 -4247.14 ENERGY: 1482 2528.4678 3603.3640 5614.4707 11.2015 -89395.2531 1849.4161 0.0000 0.0000 0.0000 -75788.3331 0.0000 -75788.3331 -75788.3331 0.0000 -4505.6162 -4490.7572 329585.6008 -4505.6162 -4490.7572 LINE MINIMIZER BRACKET: DX 0.000122248 0.00110023 DU -0.0122636 6.36327 DUDX -833.857 378.4 11372.4 PRESSURE: 1483 -4596.66 -124.426 -115.965 -124.426 -4657 40.6565 -115.965 40.6565 -4261.99 GPRESSURE: 1483 -4578.14 -130.444 -112.576 -127.003 -4646.77 50.526 -108.001 36.3139 -4247.13 ENERGY: 1483 2528.1688 3603.3119 5614.5158 11.1982 -89394.6319 1849.0863 0.0000 0.0000 0.0000 -75788.3509 0.0000 -75788.3509 -75788.3509 0.0000 -4505.2156 -4490.6807 329585.6008 -4505.2156 -4490.6807 LINE MINIMIZER BRACKET: DX 7.3933e-05 4.83153e-05 DU -0.030093 0.0178293 DUDX -833.857 -100.887 378.4 PRESSURE: 1484 -4596.69 -124.419 -115.966 -124.419 -4657.08 40.6786 -115.966 40.6786 -4262 GPRESSURE: 1484 -4578.12 -130.433 -112.559 -126.995 -4646.82 50.5297 -107.989 36.3058 -4247.13 ENERGY: 1484 2528.2001 3603.3172 5614.5109 11.1985 -89394.6980 1849.1216 0.0000 0.0000 0.0000 -75788.3496 0.0000 -75788.3496 -75788.3496 0.0000 -4505.2572 -4490.6884 329585.6008 -4505.2572 -4490.6884 LINE MINIMIZER BRACKET: DX 7.3933e-05 5.18654e-06 DU -0.030093 0.00135411 DUDX -833.857 -100.887 -49.4579 PRESSURE: 1485 -4596.66 -124.426 -115.965 -124.426 -4657 40.6565 -115.965 40.6565 -4261.99 GPRESSURE: 1485 -4578.14 -130.444 -112.576 -127.003 -4646.77 50.526 -108.001 36.3139 -4247.13 ENERGY: 1485 2528.1688 3603.3119 5614.5158 11.1982 -89394.6319 1849.0863 0.0000 0.0000 0.0000 -75788.3509 0.0000 -75788.3509 -75788.3509 0.0000 -4505.2156 -4490.6807 329585.6008 -4505.2156 -4490.6807 LINE MINIMIZER REDUCING GRADIENT FROM 12827.6 TO 12.8276 PRESSURE: 1486 -4580.6 -126.035 -112.608 -126.035 -4636.06 39.5176 -112.608 39.5176 -4255.67 GPRESSURE: 1486 -4567.7 -130.437 -110.845 -127.995 -4629.97 47.2819 -107.904 33.1042 -4244.83 ENERGY: 1486 2526.4776 3602.2251 5613.8785 11.2020 -89400.3634 1852.2304 0.0000 0.0000 0.0000 -75794.3497 0.0000 -75794.3497 -75794.3497 0.0000 -4490.7785 -4480.8339 329585.6008 -4490.7785 -4480.8339 PRESSURE: 1487 -4567.32 -127.611 -109.275 -127.611 -4617.9 38.4506 -109.275 38.4506 -4252.25 GPRESSURE: 1487 -4557.39 -130.398 -109.143 -128.972 -4613.34 44.1629 -107.839 29.9987 -4242.94 ENERGY: 1487 2527.1587 3602.1303 5613.2866 11.2336 -89406.2641 1855.7147 0.0000 0.0000 0.0000 -75796.7403 0.0000 -75796.7403 -75796.7403 0.0000 -4479.1562 -4471.2248 329585.6008 -4479.1562 -4471.2248 PRESSURE: 1488 -4548.73 -130.39 -102.831 -130.39 -4589.96 35.8578 -102.831 35.8578 -4253.46 GPRESSURE: 1488 -4536.81 -129.962 -105.982 -130.573 -4580.72 37.6031 -107.987 23.4291 -4239.69 ENERGY: 1488 2535.6161 3604.9063 5612.2431 11.3815 -89418.3752 1863.7799 0.0000 0.0000 0.0000 -75790.4483 0.0000 -75790.4483 -75790.4483 0.0000 -4464.0493 -4452.4061 329585.6008 -4464.0493 -4452.4061 LINE MINIMIZER BRACKET: DX 0.000606082 0.00121216 DU -2.39053 6.29194 DUDX -6850.15 -860.044 11192.9 PRESSURE: 1489 -4565.04 -127.889 -108.611 -127.889 -4614.66 38.1819 -108.611 38.1819 -4251.91 GPRESSURE: 1489 -4555.38 -130.356 -108.801 -129.131 -4610.1 43.4863 -107.828 29.3277 -4242.6 ENERGY: 1489 2527.5790 3602.2301 5613.1737 11.2433 -89407.4909 1856.4540 0.0000 0.0000 0.0000 -75796.8108 0.0000 -75796.8108 -75796.8108 0.0000 -4477.1989 -4469.3591 329585.6008 -4477.1989 -4469.3591 LINE MINIMIZER BRACKET: DX 0.000121216 0.00109095 DU -0.0705372 6.36248 DUDX -860.044 340.425 11192.9 PRESSURE: 1490 -4565.41 -127.85 -108.728 -127.85 -4615.24 38.2363 -108.728 38.2363 -4251.97 GPRESSURE: 1490 -4555.72 -130.375 -108.86 -129.114 -4610.69 43.6153 -107.825 29.4568 -4242.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2527.4943 3602.2087 5613.1944 11.2414 -89407.2556 1856.3165 0.0000 0.0000 0.0000 -75796.8003 0.0000 -75796.8003 -75796.8003 0.0000 -4477.5419 -4469.6926 329585.6008 -4477.5419 -4469.6926 LINE MINIMIZER BRACKET: DX 2.23699e-05 0.00109095 DU -0.0105275 6.36248 DUDX 118.88 340.425 11192.9 PRESSURE: 1491 -4565.04 -127.889 -108.611 -127.889 -4614.66 38.1819 -108.611 38.1819 -4251.91 GPRESSURE: 1491 -4555.38 -130.356 -108.801 -129.131 -4610.1 43.4863 -107.828 29.3277 -4242.6 ENERGY: 1491 2527.5790 3602.2301 5613.1737 11.2433 -89407.4909 1856.4540 0.0000 0.0000 0.0000 -75796.8108 0.0000 -75796.8108 -75796.8108 0.0000 -4477.1989 -4469.3591 329585.6008 -4477.1989 -4469.3591 LINE MINIMIZER REDUCING GRADIENT FROM 15833.2 TO 15.8332 PRESSURE: 1492 -4565.07 -127.113 -108.614 -127.113 -4626.26 41.0486 -108.614 41.0486 -4245.51 GPRESSURE: 1492 -4557.69 -127.2 -108.884 -125.085 -4620.81 44.4661 -109.799 31.9462 -4237.38 ENERGY: 1492 2527.4478 3601.8870 5612.4256 11.1645 -89416.0382 1860.4686 0.0000 0.0000 0.0000 -75802.6447 0.0000 -75802.6447 -75802.6447 0.0000 -4478.9457 -4471.9608 329585.6008 -4478.9457 -4471.9608 PRESSURE: 1493 -4568.72 -126.441 -108.512 -126.441 -4641.79 43.9912 -108.512 43.9912 -4242.59 GPRESSURE: 1493 -4560.25 -124.159 -108.883 -121.152 -4632.16 45.5591 -111.681 34.6738 -4232.56 ENERGY: 1493 2530.9730 3602.6691 5611.7307 11.1115 -89424.7850 1864.8910 0.0000 0.0000 0.0000 -75803.4096 0.0000 -75803.4096 -75803.4096 0.0000 -4484.3659 -4474.9942 329585.6008 -4484.3659 -4474.9942 PRESSURE: 1494 -4587.06 -125.162 -108.144 -125.162 -4683.95 49.7821 -108.144 49.7821 -4247.46 GPRESSURE: 1494 -4566.35 -118.195 -108.819 -113.411 -4656.1 47.7842 -115.366 40.102 -4224.34 ENERGY: 1494 2549.0282 3607.5965 5610.5058 11.0822 -89442.8839 1875.0454 0.0000 0.0000 0.0000 -75789.6258 0.0000 -75789.6258 -75789.6258 0.0000 -4506.1564 -4482.2635 329585.6008 -4506.1564 -4482.2635 LINE MINIMIZER BRACKET: DX 0.000531734 0.00106347 DU -0.764938 13.7838 DUDX -6274.81 3322.19 22700.4 PRESSURE: 1495 -4566.95 -126.648 -108.587 -126.648 -4635.91 42.9835 -108.587 42.9835 -4243.16 GPRESSURE: 1495 -4559.24 -125.193 -108.92 -122.493 -4628.12 45.1914 -111.059 33.7385 -4234.15 ENERGY: 1495 2529.3273 3602.2686 5611.9671 11.1271 -89421.6669 1863.3004 0.0000 0.0000 0.0000 -75803.6764 0.0000 -75803.6764 -75803.6764 0.0000 -4482.0074 -4473.8357 329585.6008 -4482.0074 -4473.8357 LINE MINIMIZER BRACKET: DX 0.000346205 0.000185529 DU -1.0317 0.266767 DUDX -6274.81 -32.1922 3322.19 PRESSURE: 1496 -4567.1 -126.647 -108.568 -126.647 -4636.47 43.0875 -108.568 43.0875 -4243.09 GPRESSURE: 1496 -4559.34 -125.11 -108.906 -122.38 -4628.51 45.232 -111.109 33.8359 -4234 ENERGY: 1496 2529.4718 3602.3025 5611.9431 11.1254 -89421.9767 1863.4571 0.0000 0.0000 0.0000 -75803.6767 0.0000 -75803.6767 -75803.6767 0.0000 -4482.2222 -4473.9488 329585.6008 -4482.2222 -4473.9488 LINE MINIMIZER BRACKET: DX 1.85529e-05 0.000166976 DU -0.000300066 0.267067 DUDX -32.1922 302.775 3322.19 PRESSURE: 1497 -4567.05 -126.653 -108.576 -126.653 -4636.22 43.0386 -108.576 43.0386 -4243.12 GPRESSURE: 1497 -4559.31 -125.154 -108.912 -122.439 -4628.34 45.2133 -111.083 33.7906 -4234.06 ENERGY: 1497 2529.4027 3602.2863 5611.9545 11.1262 -89421.8394 1863.3826 0.0000 0.0000 0.0000 -75803.6871 0.0000 -75803.6871 -75803.6871 0.0000 -4482.1312 -4473.9064 329585.6008 -4482.1312 -4473.9064 LINE MINIMIZER BRACKET: DX 9.74686e-06 8.80606e-06 DU -0.0107471 0.010447 DUDX -32.1922 143.696 302.775 PRESSURE: 1498 -4567.04 -126.653 -108.576 -126.653 -4636.19 43.0327 -108.576 43.0327 -4243.12 GPRESSURE: 1498 -4559.31 -125.158 -108.912 -122.445 -4628.31 45.2105 -111.08 33.7852 -4234.07 ENERGY: 1498 2529.3951 3602.2845 5611.9558 11.1263 -89421.8199 1863.3744 0.0000 0.0000 0.0000 -75803.6838 0.0000 -75803.6838 -75803.6838 0.0000 -4482.1161 -4473.8965 329585.6008 -4482.1161 -4473.8965 LINE MINIMIZER BRACKET: DX 9.74686e-07 8.80606e-06 DU -0.0032944 0.010447 DUDX 126.133 143.696 302.775 PRESSURE: 1499 -4567.05 -126.653 -108.576 -126.653 -4636.22 43.0386 -108.576 43.0386 -4243.12 GPRESSURE: 1499 -4559.31 -125.154 -108.912 -122.439 -4628.34 45.2133 -111.083 33.7906 -4234.06 ENERGY: 1499 2529.4027 3602.2863 5611.9545 11.1262 -89421.8394 1863.3826 0.0000 0.0000 0.0000 -75803.6871 0.0000 -75803.6871 -75803.6871 0.0000 -4482.1312 -4473.9064 329585.6008 -4482.1312 -4473.9064 LINE MINIMIZER REDUCING GRADIENT FROM 15106.7 TO 15.1067 PRESSURE: 1500 -4559.14 -126.116 -111.97 -126.116 -4632.36 43.3369 -111.97 43.3369 -4237.78 GPRESSURE: 1500 -4550.57 -123.51 -110.019 -118.301 -4621.89 43.7775 -113.811 34.6534 -4230.27 TIMING: 1500 CPU: 219.192, 0.144011/step Wall: 219.192, 0.144011/step, 0.100008 hours remaining, 2578.796875 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: 1500 2530.5221 3600.9633 5611.2487 10.9603 -89431.5085 1867.8648 0.0000 0.0000 0.0000 -75809.9495 0.0000 -75809.9495 -75809.9495 0.0000 -4476.4246 -4467.5774 329585.6008 -4476.4246 -4467.5774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 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 0.005 seconds, 2579.547 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4554.63 -125.617 -115.311 -125.617 -4631.84 43.6214 -115.311 43.6214 -4235.72 GPRESSURE: 1501 -4542.03 -121.911 -111.108 -114.201 -4615.66 42.373 -116.507 35.5344 -4226.75 ENERGY: 1501 2534.4545 3600.6258 5610.6126 10.8546 -89441.2889 1872.6999 0.0000 0.0000 0.0000 -75812.0415 0.0000 -75812.0415 -75812.0415 0.0000 -4474.0648 -4461.4806 329585.6008 -4474.0648 -4461.4806 PRESSURE: 1502 -4555.96 -124.836 -121.763 -124.836 -4640.94 43.9649 -121.763 43.9649 -4241.64 GPRESSURE: 1502 -4525.67 -119.001 -113.178 -106.281 -4603.96 39.4917 -121.772 37.1932 -4220.63 ENERGY: 1502 2550.7895 3602.9121 5609.5496 10.8209 -89461.3648 1883.5106 0.0000 0.0000 0.0000 -75803.7822 0.0000 -75803.7822 -75803.7822 0.0000 -4479.5155 -4450.0868 329585.6008 -4479.5155 -4450.0868 LINE MINIMIZER BRACKET: DX 0.000547018 0.00109404 DU -2.09204 8.25935 DUDX -7597.83 -50.0549 15212.6 PRESSURE: 1503 -4554.12 -125.567 -115.98 -125.567 -4632.17 43.6442 -115.98 43.6442 -4235.74 GPRESSURE: 1503 -4540.33 -121.644 -111.33 -113.432 -4614.47 42.0628 -117.051 35.6821 -4226.11 ENERGY: 1503 2535.5790 3600.6767 5610.4937 10.8406 -89443.2744 1873.7110 0.0000 0.0000 0.0000 -75811.9734 0.0000 -75811.9734 -75811.9734 0.0000 -4474.0115 -4460.3054 329585.6008 -4474.0115 -4460.3054 LINE MINIMIZER BRACKET: DX 0.000547018 0.000109404 DU -2.09204 0.0681255 DUDX -7597.83 -50.0549 1464.82 PRESSURE: 1504 -4554.58 -125.608 -115.38 -125.608 -4631.88 43.629 -115.38 43.629 -4235.71 GPRESSURE: 1504 -4541.86 -121.879 -111.133 -114.119 -4615.55 42.3475 -116.564 35.5541 -4226.68 ENERGY: 1504 2534.5619 3600.6291 5610.6005 10.8531 -89441.4897 1872.8004 0.0000 0.0000 0.0000 -75812.0447 0.0000 -75812.0447 -75812.0447 0.0000 -4474.0563 -4461.3655 329585.6008 -4474.0563 -4461.3655 LINE MINIMIZER BRACKET: DX 1.09404e-05 9.84633e-05 DU -0.00314535 0.0712709 DUDX -50.0549 101.325 1464.82 PRESSURE: 1505 -4554.59 -125.612 -115.372 -125.612 -4631.87 43.6284 -115.372 43.6284 -4235.71 GPRESSURE: 1505 -4541.88 -121.886 -111.131 -114.133 -4615.56 42.3514 -116.558 35.5518 -4226.69 ENERGY: 1505 2534.5478 3600.6287 5610.6021 10.8533 -89441.4612 1872.7873 0.0000 0.0000 0.0000 -75812.0421 0.0000 -75812.0421 -75812.0421 0.0000 -4474.0546 -4461.3778 329585.6008 -4474.0546 -4461.3778 LINE MINIMIZER BRACKET: DX 1.42549e-06 9.84633e-05 DU -0.0025668 0.0712709 DUDX 81.5889 101.325 1464.82 PRESSURE: 1506 -4554.58 -125.608 -115.38 -125.608 -4631.88 43.629 -115.38 43.629 -4235.71 GPRESSURE: 1506 -4541.86 -121.879 -111.133 -114.119 -4615.55 42.3475 -116.564 35.5541 -4226.68 ENERGY: 1506 2534.5619 3600.6291 5610.6005 10.8531 -89441.4897 1872.8004 0.0000 0.0000 0.0000 -75812.0446 0.0000 -75812.0446 -75812.0446 0.0000 -4474.0563 -4461.3655 329585.6008 -4474.0563 -4461.3655 LINE MINIMIZER REDUCING GRADIENT FROM 13930.4 TO 13.9304 PRESSURE: 1507 -4550.4 -126.223 -114.447 -126.223 -4625.5 44.445 -114.447 44.445 -4237.29 GPRESSURE: 1507 -4539.19 -124.104 -111.282 -114.772 -4611.75 43.181 -117.013 37.9266 -4229.59 ENERGY: 1507 2532.7419 3600.4281 5610.0165 10.7800 -89449.4686 1877.3811 0.0000 0.0000 0.0000 -75818.1209 0.0000 -75818.1209 -75818.1209 0.0000 -4471.0654 -4460.1725 329585.6008 -4471.0654 -4460.1725 PRESSURE: 1508 -4549.43 -126.814 -113.414 -126.814 -4622.21 45.1311 -113.414 45.1311 -4242.12 GPRESSURE: 1508 -4536.86 -126.352 -111.404 -115.452 -4608.18 43.9598 -117.418 40.2246 -4232.97 ENERGY: 1508 2533.2224 3601.1037 5609.4815 10.7464 -89457.6860 1882.2882 0.0000 0.0000 0.0000 -75820.8439 0.0000 -75820.8439 -75820.8439 0.0000 -4471.2529 -4459.3357 329585.6008 -4471.2529 -4459.3357 PRESSURE: 1509 -4555.86 -127.978 -110.988 -127.978 -4624.86 46.1591 -110.988 46.1591 -4261.08 GPRESSURE: 1509 -4532.03 -131.008 -111.504 -116.988 -4601.73 45.4145 -118.076 44.6707 -4240.65 ENERGY: 1509 2541.1366 3605.0921 5608.5604 10.7968 -89474.4239 1893.1583 0.0000 0.0000 0.0000 -75815.6797 0.0000 -75815.6797 -75815.6797 0.0000 -4480.6008 -4458.1405 329585.6008 -4480.6008 -4458.1405 LINE MINIMIZER BRACKET: DX 0.000564274 0.00112855 DU -2.72294 5.16412 DUDX -7844.08 -1711.31 10743.1 PRESSURE: 1510 -4549.72 -126.956 -113.123 -126.956 -4621.86 45.314 -113.123 45.314 -4244.03 GPRESSURE: 1510 -4536.29 -126.953 -111.44 -115.63 -4607.26 44.1862 -117.533 40.858 -4233.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2533.7528 3601.4396 5609.3445 10.7441 -89459.9793 1883.6828 0.0000 0.0000 0.0000 -75821.0155 0.0000 -75821.0155 -75821.0155 0.0000 -4471.8696 -4459.1828 329585.6008 -4471.8696 -4459.1828 LINE MINIMIZER BRACKET: DX 0.000153589 0.000974958 DU -0.171693 5.33582 DUDX -1711.31 -32.3072 10743.1 PRESSURE: 1511 -4549.9 -127.046 -112.919 -127.046 -4621.8 45.3702 -112.919 45.3702 -4245.32 GPRESSURE: 1511 -4535.81 -127.338 -111.447 -115.746 -4606.73 44.2723 -117.59 41.198 -4234.62 ENERGY: 1511 2534.1786 3601.6866 5609.2594 10.7441 -89461.4057 1884.5815 0.0000 0.0000 0.0000 -75820.9556 0.0000 -75820.9556 -75820.9556 0.0000 -4472.3372 -4459.0529 329585.6008 -4472.3372 -4459.0529 LINE MINIMIZER BRACKET: DX 0.000153589 9.74958e-05 DU -0.171693 0.0599471 DUDX -1711.31 -32.3072 1035.54 PRESSURE: 1512 -4549.74 -126.964 -113.11 -126.964 -4621.85 45.3174 -113.11 45.3174 -4244.15 GPRESSURE: 1512 -4536.25 -126.991 -111.449 -115.642 -4607.21 44.1924 -117.547 40.8909 -4234.05 ENERGY: 1512 2533.7923 3601.4631 5609.3359 10.7440 -89460.1234 1883.7722 0.0000 0.0000 0.0000 -75821.0159 0.0000 -75821.0159 -75821.0159 0.0000 -4471.9141 -4459.1711 329585.6008 -4471.9141 -4459.1711 LINE MINIMIZER BRACKET: DX 9.74958e-06 8.77462e-05 DU -0.000333796 0.0602809 DUDX -32.3072 74.4527 1035.54 PRESSURE: 1513 -4549.74 -126.967 -113.106 -126.967 -4621.86 45.315 -113.106 45.315 -4244.12 GPRESSURE: 1513 -4536.27 -126.984 -111.437 -115.644 -4607.24 44.1886 -117.534 40.8784 -4234.05 ENERGY: 1513 2533.7787 3601.4550 5609.3388 10.7440 -89460.0819 1883.7416 0.0000 0.0000 0.0000 -75821.0238 0.0000 -75821.0238 -75821.0238 0.0000 -4471.9081 -4459.1844 329585.6008 -4471.9081 -4459.1844 LINE MINIMIZER BRACKET: DX 6.41034e-06 3.33924e-06 DU -0.00824301 0.00790921 DUDX -32.3072 37.8536 74.4527 PRESSURE: 1514 -4549.73 -126.968 -113.107 -126.968 -4621.86 45.3178 -113.107 45.3178 -4244.11 GPRESSURE: 1514 -4536.27 -126.982 -111.437 -115.644 -4607.24 44.1912 -117.533 40.879 -4234.03 ENERGY: 1514 2533.7761 3601.4534 5609.3394 10.7440 -89460.0674 1883.7357 0.0000 0.0000 0.0000 -75821.0188 0.0000 -75821.0188 -75821.0188 0.0000 -4471.8992 -4459.1792 329585.6008 -4471.8992 -4459.1792 LINE MINIMIZER BRACKET: DX 6.41034e-07 3.33924e-06 DU -0.00502534 0.00790921 DUDX 30.8446 37.8536 74.4527 PRESSURE: 1515 -4549.74 -126.967 -113.106 -126.967 -4621.86 45.315 -113.106 45.315 -4244.12 GPRESSURE: 1515 -4536.27 -126.984 -111.437 -115.644 -4607.24 44.1886 -117.534 40.8783 -4234.05 ENERGY: 1515 2533.7787 3601.4550 5609.3388 10.7440 -89460.0819 1883.7416 0.0000 0.0000 0.0000 -75821.0238 0.0000 -75821.0238 -75821.0238 0.0000 -4471.9081 -4459.1844 329585.6008 -4471.9081 -4459.1844 LINE MINIMIZER REDUCING GRADIENT FROM 15238.9 TO 15.2389 PRESSURE: 1516 -4545.16 -125.836 -106.597 -125.836 -4618.5 47.7653 -106.597 47.7653 -4235.99 GPRESSURE: 1516 -4536.88 -128.634 -109.042 -116.206 -4608.29 47.6223 -113.696 45.1424 -4224.22 ENERGY: 1516 2531.4985 3601.4079 5608.7619 10.6651 -89468.0860 1888.8243 0.0000 0.0000 0.0000 -75826.9284 0.0000 -75826.9284 -75826.9284 0.0000 -4466.5476 -4456.4621 329585.6008 -4466.5476 -4456.4621 PRESSURE: 1517 -4543.97 -124.714 -100.147 -124.714 -4618.61 50.3005 -100.147 50.3005 -4231.47 GPRESSURE: 1517 -4537.8 -130.319 -106.793 -116.786 -4609.79 51.2136 -110.021 49.5599 -4215.02 ENERGY: 1517 2532.0665 3602.4225 5608.2383 10.6051 -89476.4012 1894.2911 0.0000 0.0000 0.0000 -75828.7777 0.0000 -75828.7777 -75828.7777 0.0000 -4464.6832 -4454.2039 329585.6008 -4464.6832 -4454.2039 PRESSURE: 1518 -4551.27 -122.331 -86.9709 -122.331 -4628.71 55.1006 -86.9709 55.1006 -4232.71 GPRESSURE: 1518 -4540.05 -133.611 -102.32 -117.876 -4613.62 58.3415 -102.667 58.2815 -4197.94 ENERGY: 1518 2541.7938 3607.6348 5607.3542 10.5422 -89493.5810 1906.4648 0.0000 0.0000 0.0000 -75819.7912 0.0000 -75819.7912 -75819.7912 0.0000 -4470.8999 -4450.5355 329585.6008 -4470.8999 -4450.5355 LINE MINIMIZER BRACKET: DX 0.000535164 0.00107033 DU -1.84934 8.98649 DUDX -7402.87 477.854 16431.2 PRESSURE: 1519 -4543.94 -124.823 -100.763 -124.823 -4618.43 50.0364 -100.763 50.0364 -4231.81 GPRESSURE: 1519 -4537.7 -130.148 -106.985 -116.725 -4609.62 50.8405 -110.357 49.1046 -4215.97 ENERGY: 1519 2531.8812 3602.2733 5608.2882 10.6103 -89475.5700 1893.7265 0.0000 0.0000 0.0000 -75828.7904 0.0000 -75828.7904 -75828.7904 0.0000 -4464.7297 -4454.4265 329585.6008 -4464.7297 -4454.4265 LINE MINIMIZER BRACKET: DX 0.000481647 5.35164e-05 DU -1.86202 0.0126753 DUDX -7402.87 -312.417 477.854 PRESSURE: 1520 -4543.95 -124.784 -100.571 -124.784 -4618.47 50.1124 -100.571 50.1124 -4231.71 GPRESSURE: 1520 -4537.73 -130.189 -106.912 -116.735 -4609.65 50.9481 -110.244 49.2356 -4215.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2531.9310 3602.3147 5608.2740 10.6088 -89475.8032 1893.8867 0.0000 0.0000 0.0000 -75828.7881 0.0000 -75828.7881 -75828.7881 0.0000 -4464.7096 -4454.3593 329585.6008 -4464.7096 -4454.3593 LINE MINIMIZER BRACKET: DX 0.000481647 1.52198e-05 DU -1.86202 0.0022855 DUDX -7402.87 -312.417 -87.6676 PRESSURE: 1521 -4543.94 -124.823 -100.763 -124.823 -4618.43 50.0364 -100.763 50.0364 -4231.81 GPRESSURE: 1521 -4537.7 -130.148 -106.985 -116.725 -4609.62 50.8405 -110.357 49.1046 -4215.97 ENERGY: 1521 2531.8812 3602.2733 5608.2882 10.6103 -89475.5700 1893.7265 0.0000 0.0000 0.0000 -75828.7904 0.0000 -75828.7904 -75828.7904 0.0000 -4464.7297 -4454.4265 329585.6008 -4464.7297 -4454.4265 LINE MINIMIZER REDUCING GRADIENT FROM 15213.5 TO 15.2135 PRESSURE: 1522 -4533.97 -120.687 -98.5179 -120.687 -4609.69 42.4627 -98.5179 42.4627 -4234.25 GPRESSURE: 1522 -4530.71 -127.664 -105.106 -113.982 -4602.81 44.6168 -107.186 43.1668 -4216.42 ENERGY: 1522 2530.5715 3602.2013 5607.8425 10.5220 -89484.8020 1898.8674 0.0000 0.0000 0.0000 -75834.7974 0.0000 -75834.7974 -75834.7974 0.0000 -4459.3031 -4449.9813 329585.6008 -4459.3031 -4449.9813 PRESSURE: 1523 -4527.26 -116.421 -96.1772 -116.421 -4604.38 34.8229 -96.1772 34.8229 -4240.16 GPRESSURE: 1523 -4523.94 -125.021 -103.2 -111.076 -4596.49 38.3853 -103.983 37.2091 -4217.48 ENERGY: 1523 2532.0009 3603.2762 5607.4684 10.5033 -89494.3006 1904.3968 0.0000 0.0000 0.0000 -75836.6551 0.0000 -75836.6551 -75836.6551 0.0000 -4457.2633 -4445.9712 329585.6008 -4457.2633 -4445.9712 PRESSURE: 1524 -4523.5 -107.709 -91.7746 -107.709 -4603.41 19.5274 -91.7746 19.5274 -4261.44 GPRESSURE: 1524 -4511.02 -119.461 -99.84 -105.044 -4584.64 26.0999 -98.0346 25.3907 -4220.38 ENERGY: 1524 2543.0541 3608.8692 5606.9392 10.6733 -89513.6937 1916.7006 0.0000 0.0000 0.0000 -75827.4573 0.0000 -75827.4573 -75827.4573 0.0000 -4462.7817 -4438.6811 329585.6008 -4462.7817 -4438.6811 LINE MINIMIZER BRACKET: DX 0.000537732 0.00107546 DU -1.85769 9.19779 DUDX -7294.68 635.066 16586.8 PRESSURE: 1525 -4527.8 -116.844 -96.4304 -116.844 -4604.75 35.5823 -96.4304 35.5823 -4239.36 GPRESSURE: 1525 -4524.63 -125.282 -103.406 -111.364 -4597.1 39.0009 -104.319 37.7994 -4217.3 ENERGY: 1525 2531.7349 3603.1171 5607.5026 10.5020 -89493.3299 1903.8258 0.0000 0.0000 0.0000 -75836.6475 0.0000 -75836.6475 -75836.6475 0.0000 -4457.3051 -4446.3427 329585.6008 -4457.3051 -4446.3427 LINE MINIMIZER BRACKET: DX 5.37732e-05 0.00107546 DU -0.00756497 9.19779 DUDX -158.718 635.066 16586.8 PRESSURE: 1526 -4527.49 -116.582 -96.2703 -116.582 -4604.53 35.1446 -96.2703 35.1446 -4239.83 GPRESSURE: 1526 -4524.24 -125.115 -103.273 -111.181 -4596.74 38.6486 -104.111 37.4619 -4217.4 ENERGY: 1526 2531.8887 3603.2097 5607.4823 10.5027 -89493.9076 1904.1626 0.0000 0.0000 0.0000 -75836.6617 0.0000 -75836.6617 -75836.6617 0.0000 -4457.2817 -4446.1275 329585.6008 -4457.2817 -4446.1275 LINE MINIMIZER BRACKET: DX 3.17625e-05 2.20107e-05 DU -0.0141643 0.00659937 DUDX -158.718 310.203 635.066 PRESSURE: 1527 -4527.53 -116.627 -96.3111 -116.627 -4604.56 35.2339 -96.3111 35.2339 -4239.72 GPRESSURE: 1527 -4524.3 -125.141 -103.308 -111.21 -4596.81 38.7215 -104.161 37.5308 -4217.37 ENERGY: 1527 2531.8564 3603.1904 5607.4864 10.5025 -89493.7783 1904.0934 0.0000 0.0000 0.0000 -75836.6493 0.0000 -75836.6493 -75836.6493 0.0000 -4457.2731 -4446.1593 329585.6008 -4457.2731 -4446.1593 LINE MINIMIZER BRACKET: DX 6.51515e-06 2.20107e-05 DU -0.0124105 0.00659937 DUDX 214.062 310.203 635.066 PRESSURE: 1528 -4527.49 -116.582 -96.2703 -116.582 -4604.53 35.1446 -96.2703 35.1446 -4239.83 GPRESSURE: 1528 -4524.24 -125.115 -103.273 -111.181 -4596.74 38.6486 -104.111 37.4619 -4217.4 ENERGY: 1528 2531.8887 3603.2097 5607.4823 10.5027 -89493.9076 1904.1626 0.0000 0.0000 0.0000 -75836.6617 0.0000 -75836.6617 -75836.6617 0.0000 -4457.2817 -4446.1275 329585.6008 -4457.2817 -4446.1275 LINE MINIMIZER REDUCING GRADIENT FROM 13290.1 TO 13.2901 PRESSURE: 1529 -4527.11 -117.744 -96.9376 -117.744 -4603.43 30.5329 -96.9376 30.5329 -4243.21 GPRESSURE: 1529 -4521.18 -125.808 -100.679 -113.464 -4594.95 35.0717 -100.626 34.51 -4221.68 ENERGY: 1529 2531.5985 3604.8386 5607.0773 10.6155 -89504.1517 1908.3551 0.0000 0.0000 0.0000 -75841.6667 0.0000 -75841.6667 -75841.6667 0.0000 -4457.9169 -4445.9371 329585.6008 -4457.9169 -4445.9371 PRESSURE: 1530 -4529.82 -118.988 -97.5871 -118.988 -4605.69 25.7198 -97.5871 25.7198 -4249.58 GPRESSURE: 1530 -4518.42 -126.52 -98.1231 -115.78 -4593.79 31.3969 -97.1901 31.437 -4226.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2534.6788 3607.5961 5606.7410 10.7980 -89514.5635 1912.8787 0.0000 0.0000 0.0000 -75841.8708 0.0000 -75841.8708 -75841.8708 0.0000 -4461.6956 -4446.1711 329585.6008 -4461.6956 -4446.1711 PRESSURE: 1531 -4544.7 -121.771 -98.5767 -121.771 -4619.78 15.7554 -98.5767 15.7554 -4271.15 GPRESSURE: 1531 -4514 -128.06 -92.8654 -120.587 -4592.94 24.0154 -90.2111 25.2021 -4236.39 ENERGY: 1531 2550.9943 3616.4985 5606.2766 11.3736 -89535.8187 1922.9775 0.0000 0.0000 0.0000 -75827.6982 0.0000 -75827.6982 -75827.6982 0.0000 -4478.5424 -4447.7743 329585.6008 -4478.5424 -4447.7743 LINE MINIMIZER BRACKET: DX 0.000558284 0.00111657 DU -0.204171 14.1727 DUDX -4646.08 4032.31 21542 PRESSURE: 1532 -4528.23 -118.367 -97.324 -118.367 -4604.19 27.9492 -97.324 27.9492 -4246.27 GPRESSURE: 1532 -4519.69 -126.15 -99.3219 -114.671 -4594.2 33.0893 -98.7907 32.8578 -4224.12 ENERGY: 1532 2532.8478 3606.1919 5606.8867 10.7056 -89509.7596 1910.7630 0.0000 0.0000 0.0000 -75842.3647 0.0000 -75842.3647 -75842.3647 0.0000 -4459.5624 -4446.0016 329585.6008 -4459.5624 -4446.0016 LINE MINIMIZER BRACKET: DX 0.000302354 0.00025593 DU -0.697985 0.493814 DUDX -4646.08 49.2142 4032.31 PRESSURE: 1533 -4528.1 -118.313 -97.3002 -118.313 -4604.08 28.1955 -97.3002 28.1955 -4245.93 GPRESSURE: 1533 -4519.86 -126.125 -99.4728 -114.558 -4594.27 33.2744 -98.9872 33.0112 -4223.88 ENERGY: 1533 2532.6784 3606.0417 5606.9048 10.6957 -89509.2067 1910.5178 0.0000 0.0000 0.0000 -75842.3684 0.0000 -75842.3684 -75842.3684 0.0000 -4459.3682 -4446.0016 329585.6008 -4459.3682 -4446.0016 LINE MINIMIZER BRACKET: DX 0.000272118 3.02354e-05 DU -0.701717 0.00373212 DUDX -4646.08 -420.753 49.2142 PRESSURE: 1534 -4528.15 -118.332 -97.3105 -118.332 -4604.12 28.0979 -97.3105 28.0979 -4246.05 GPRESSURE: 1534 -4519.79 -126.133 -99.4159 -114.6 -4594.24 33.2005 -98.9121 32.9498 -4223.96 ENERGY: 1534 2532.7427 3606.0993 5606.8978 10.6995 -89509.4174 1910.6125 0.0000 0.0000 0.0000 -75842.3656 0.0000 -75842.3656 -75842.3656 0.0000 -4459.4387 -4445.9980 329585.6008 -4459.4387 -4445.9980 LINE MINIMIZER BRACKET: DX 0.000272118 1.16886e-05 DU -0.701717 0.00279616 DUDX -4646.08 -420.753 -239.182 PRESSURE: 1535 -4528.1 -118.313 -97.3002 -118.313 -4604.08 28.1955 -97.3002 28.1955 -4245.93 GPRESSURE: 1535 -4519.86 -126.125 -99.4728 -114.558 -4594.27 33.2744 -98.9872 33.0112 -4223.88 ENERGY: 1535 2532.6784 3606.0417 5606.9048 10.6957 -89509.2067 1910.5178 0.0000 0.0000 0.0000 -75842.3684 0.0000 -75842.3684 -75842.3684 0.0000 -4459.3682 -4446.0016 329585.6008 -4459.3682 -4446.0016 LINE MINIMIZER REDUCING GRADIENT FROM 10507.6 TO 10.5076 PRESSURE: 1536 -4518.61 -119.863 -98.4553 -119.863 -4586.24 26.529 -98.4553 26.529 -4231.14 GPRESSURE: 1536 -4512.28 -126.5 -100.854 -116.774 -4581.1 31.0843 -99.7108 31.5454 -4214.19 ENERGY: 1536 2531.9875 3607.1484 5606.4434 10.8126 -89518.2731 1913.9498 0.0000 0.0000 0.0000 -75847.9313 0.0000 -75847.9313 -75847.9313 0.0000 -4445.3309 -4435.8574 329585.6008 -4445.3309 -4435.8574 PRESSURE: 1537 -4511.34 -121.404 -99.6069 -121.404 -4570.51 24.7794 -99.6069 24.7794 -4218.31 GPRESSURE: 1537 -4504.89 -126.813 -102.244 -118.941 -4568.02 28.8647 -100.461 30.0475 -4204.51 ENERGY: 1537 2532.9532 3608.7378 5606.0138 10.9516 -89527.3520 1917.6164 0.0000 0.0000 0.0000 -75851.0791 0.0000 -75851.0791 -75851.0791 0.0000 -4433.3852 -4425.8041 329585.6008 -4433.3852 -4425.8041 PRESSURE: 1538 -4503.31 -124.373 -102.01 -124.373 -4545.74 21.4933 -102.01 21.4933 -4199.32 GPRESSURE: 1538 -4490.5 -127.198 -105.159 -123.052 -4542.53 24.8564 -102.131 27.4273 -4185.95 ENERGY: 1538 2539.8290 3613.3643 5605.2513 11.2968 -89545.8792 1925.6825 0.0000 0.0000 0.0000 -75850.4552 0.0000 -75850.4552 -75850.4552 0.0000 -4416.1254 -4406.3241 329585.6008 -4416.1254 -4406.3241 LINE MINIMIZER BRACKET: DX 0.000635071 0.00127014 DU -3.14781 0.623891 DUDX -6822.64 -3139.67 4237.88 PRESSURE: 1539 -4506.78 -122.651 -100.66 -122.651 -4558.69 23.3804 -100.66 23.3804 -4209.06 GPRESSURE: 1539 -4498.58 -126.968 -103.508 -120.703 -4556.87 27.1263 -101.183 28.9055 -4196.41 ENERGY: 1539 2535.1183 3610.5013 5605.6682 11.0898 -89535.3044 1920.9815 0.0000 0.0000 0.0000 -75851.9453 0.0000 -75851.9453 -75851.9453 0.0000 -4424.8434 -4417.2873 329585.6008 -4424.8434 -4417.2873 LINE MINIMIZER BRACKET: DX 0.000549156 0.000720986 DU -0.866182 1.49007 DUDX -3139.67 46.1105 4237.88 PRESSURE: 1540 -4507.17 -122.511 -100.559 -122.511 -4559.81 23.5006 -100.559 23.5006 -4209.93 GPRESSURE: 1540 -4499.22 -126.938 -103.385 -120.514 -4558 27.2775 -101.116 28.9982 -4197.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2534.8464 3610.3087 5605.7017 11.0752 -89534.5184 1920.6367 0.0000 0.0000 0.0000 -75851.9496 0.0000 -75851.9496 -75851.9496 0.0000 -4425.6389 -4418.1480 329585.6008 -4425.6389 -4418.1480 LINE MINIMIZER BRACKET: DX 0.00049424 5.49156e-05 DU -0.870522 0.00433978 DUDX -3139.67 -272.661 46.1105 PRESSURE: 1541 -4507.01 -122.565 -100.609 -122.565 -4559.37 23.4642 -100.609 23.4642 -4209.61 GPRESSURE: 1541 -4498.96 -126.95 -103.442 -120.586 -4557.56 27.2286 -101.152 28.9725 -4196.92 ENERGY: 1541 2534.9503 3610.3829 5605.6887 11.0809 -89534.8221 1920.7702 0.0000 0.0000 0.0000 -75851.9492 0.0000 -75851.9492 -75851.9492 0.0000 -4425.3276 -4417.8132 329585.6008 -4425.3276 -4417.8132 LINE MINIMIZER BRACKET: DX 0.00049424 2.12879e-05 DU -0.870522 0.000468755 DUDX -3139.67 -272.661 -149.013 PRESSURE: 1542 -4507.17 -122.511 -100.559 -122.511 -4559.81 23.5006 -100.559 23.5006 -4209.93 GPRESSURE: 1542 -4499.22 -126.938 -103.385 -120.514 -4558 27.2775 -101.116 28.9982 -4197.23 ENERGY: 1542 2534.8464 3610.3087 5605.7017 11.0752 -89534.5184 1920.6367 0.0000 0.0000 0.0000 -75851.9496 0.0000 -75851.9496 -75851.9496 0.0000 -4425.6389 -4418.1480 329585.6008 -4425.6389 -4418.1480 LINE MINIMIZER REDUCING GRADIENT FROM 23996.8 TO 23.9968 PRESSURE: 1543 -4500.5 -121.987 -98.4814 -121.987 -4569.76 24.8239 -98.4814 24.8239 -4208.72 GPRESSURE: 1543 -4498.94 -125.881 -104.315 -119.694 -4574.91 26.5306 -101.892 28.6239 -4202.58 ENERGY: 1543 2531.9199 3610.3705 5605.0960 11.1179 -89548.7144 1927.8937 0.0000 0.0000 0.0000 -75862.3163 0.0000 -75862.3163 -75862.3163 0.0000 -4426.3266 -4425.4751 329585.6008 -4426.3266 -4425.4751 PRESSURE: 1544 -4498.9 -121.452 -96.7995 -121.452 -4584.83 26.3287 -96.7995 26.3287 -4213.41 GPRESSURE: 1544 -4499.14 -124.833 -105.637 -118.897 -4592.35 26.0658 -103.052 28.4858 -4209.24 ENERGY: 1544 2535.7438 3612.5041 5604.5992 11.2365 -89562.9752 1935.7022 0.0000 0.0000 0.0000 -75863.1893 0.0000 -75863.1893 -75863.1893 0.0000 -4432.3808 -4433.5750 329585.6008 -4432.3808 -4433.5750 PRESSURE: 1545 -4512.04 -120.333 -94.3385 -120.333 -4630.61 29.9579 -94.3385 29.9579 -4240.58 GPRESSURE: 1545 -4501.98 -122.744 -109.177 -117.333 -4629.09 26.0988 -106.237 29.0323 -4226.57 ENERGY: 1545 2563.7531 3623.0630 5603.9331 11.7018 -89592.2047 1953.1059 0.0000 0.0000 0.0000 -75836.6478 0.0000 -75836.6478 -75836.6478 0.0000 -4461.0748 -4452.5483 329585.6008 -4461.0748 -4452.5483 LINE MINIMIZER BRACKET: DX 0.000624291 0.00124858 DU -0.87301 26.5415 DUDX -9029.24 6043.98 36611.9 PRESSURE: 1546 -4498.83 -121.662 -97.4032 -121.662 -4578.07 25.6317 -97.4032 25.6317 -4210.81 GPRESSURE: 1546 -4498.9 -125.251 -105.023 -119.211 -4585.18 26.1549 -102.504 28.4503 -4206.4 ENERGY: 1546 2533.3757 3611.3868 5604.7878 11.1792 -89557.1433 1932.4631 0.0000 0.0000 0.0000 -75863.9507 0.0000 -75863.9507 -75863.9507 0.0000 -4429.2380 -4430.1578 329585.6008 -4429.2380 -4430.1578 LINE MINIMIZER BRACKET: DX 0.000370797 0.000253494 DU -1.6344 0.761387 DUDX -9029.24 -90.7837 6043.98 PRESSURE: 1547 -4498.79 -121.645 -97.3512 -121.645 -4578.74 25.6786 -97.3512 25.6786 -4211.04 GPRESSURE: 1547 -4498.91 -125.213 -105.094 -119.183 -4585.93 26.1225 -102.568 28.4296 -4206.68 ENERGY: 1547 2533.5623 3611.4830 5604.7681 11.1844 -89557.7365 1932.7828 0.0000 0.0000 0.0000 -75863.9559 0.0000 -75863.9559 -75863.9559 0.0000 -4429.5249 -4430.5069 329585.6008 -4429.5249 -4430.5069 LINE MINIMIZER BRACKET: DX 2.53494e-05 0.000228145 DU -0.00514355 0.766531 DUDX -90.7837 521.752 6043.98 PRESSURE: 1548 -4498.81 -121.655 -97.3751 -121.655 -4578.51 25.6598 -97.3751 25.6598 -4210.96 GPRESSURE: 1548 -4498.91 -125.229 -105.074 -119.197 -4585.67 26.1321 -102.55 28.4344 -4206.58 ENERGY: 1548 2533.4939 3611.4480 5604.7752 11.1825 -89557.5267 1932.6676 0.0000 0.0000 0.0000 -75863.9596 0.0000 -75863.9596 -75863.9596 0.0000 -4429.4250 -4430.3852 329585.6008 -4429.4250 -4430.3852 LINE MINIMIZER BRACKET: DX 1.62237e-05 9.12576e-06 DU -0.0088631 0.00371954 DUDX -90.7837 301.315 521.752 PRESSURE: 1549 -4498.81 -121.654 -97.377 -121.654 -4578.43 25.6545 -97.377 25.6545 -4210.93 GPRESSURE: 1549 -4498.91 -125.231 -105.062 -119.197 -4585.57 26.1362 -102.539 28.4367 -4206.54 ENERGY: 1549 2533.4725 3611.4370 5604.7774 11.1819 -89557.4558 1932.6312 0.0000 0.0000 0.0000 -75863.9558 0.0000 -75863.9558 -75863.9558 0.0000 -4429.3883 -4430.3412 329585.6008 -4429.3883 -4430.3412 LINE MINIMIZER BRACKET: DX 2.88361e-06 9.12576e-06 DU -0.00381075 0.00371954 DUDX 231.553 301.315 521.752 PRESSURE: 1550 -4498.81 -121.655 -97.3751 -121.655 -4578.51 25.6598 -97.3751 25.6598 -4210.96 GPRESSURE: 1550 -4498.91 -125.229 -105.074 -119.197 -4585.67 26.1321 -102.55 28.4344 -4206.58 TIMING: 1550 CPU: 226.455, 0.145263/step Wall: 226.455, 0.145263/step, 0.0988596 hours remaining, 2578.957031 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: 1550 2533.4939 3611.4480 5604.7752 11.1825 -89557.5267 1932.6676 0.0000 0.0000 0.0000 -75863.9596 0.0000 -75863.9596 -75863.9596 0.0000 -4429.4250 -4430.3852 329585.6008 -4429.4250 -4430.3852 LINE MINIMIZER REDUCING GRADIENT FROM 19530.2 TO 19.5302 PRESSURE: 1551 -4487.63 -127.258 -97.6138 -127.258 -4559.75 31.4938 -97.6138 31.4938 -4192.43 GPRESSURE: 1551 -4491.76 -129.831 -103.007 -125.229 -4567.91 29.697 -101.269 33.0918 -4194.66 ENERGY: 1551 2532.4851 3609.9553 5604.0758 11.1502 -89568.1648 1938.0694 0.0000 0.0000 0.0000 -75872.4290 0.0000 -75872.4290 -75872.4290 0.0000 -4413.2681 -4418.1096 329585.6008 -4413.2681 -4418.1096 PRESSURE: 1552 -4481.02 -132.832 -97.8977 -132.832 -4545.73 37.3329 -97.8977 37.3329 -4179.53 GPRESSURE: 1552 -4485.05 -134.414 -100.969 -131.236 -4550.83 33.3782 -100.018 37.8011 -4184.31 ENERGY: 1552 2538.5623 3610.4567 5603.4779 11.1850 -89578.9615 1943.9685 0.0000 0.0000 0.0000 -75871.3110 0.0000 -75871.3110 -75871.3110 0.0000 -4402.0928 -4406.7326 329585.6008 -4402.0928 -4406.7326 LINE MINIMIZER BRACKET: DX 0.000680508 0.000680508 DU -8.46942 1.11796 DUDX -19530.2 -5447.25 8683.84 PRESSURE: 1553 -4484.55 -129.393 -97.7107 -129.393 -4553.83 33.7124 -97.7107 33.7124 -4186.88 GPRESSURE: 1553 -4489.14 -131.588 -102.216 -127.531 -4561.3 31.0762 -100.78 34.8735 -4190.57 ENERGY: 1553 2533.9802 3609.9125 5603.8341 11.1558 -89572.3212 1940.2755 0.0000 0.0000 0.0000 -75873.1632 0.0000 -75873.1632 -75873.1632 0.0000 -4408.4194 -4413.6684 329585.6008 -4408.4194 -4413.6684 LINE MINIMIZER BRACKET: DX 0.000261415 0.000419094 DU -0.734195 1.85215 DUDX -5447.25 -25.7266 8683.84 PRESSURE: 1554 -4484.1 -129.723 -97.7292 -129.723 -4552.93 34.0814 -97.7292 34.0814 -4186.03 GPRESSURE: 1554 -4488.71 -131.856 -102.089 -127.888 -4560.23 31.3107 -100.703 35.1718 -4189.9 ENERGY: 1554 2534.3172 3609.9330 5603.7967 11.1576 -89572.9697 1940.6361 0.0000 0.0000 0.0000 -75873.1291 0.0000 -75873.1291 -75873.1291 0.0000 -4407.6869 -4412.9447 329585.6008 -4407.6869 -4412.9447 LINE MINIMIZER BRACKET: DX 0.000261415 4.19094e-05 DU -0.734195 0.034069 DUDX -5447.25 -25.7266 844.138 PRESSURE: 1555 -4484.49 -129.424 -97.7137 -129.424 -4553.73 33.7402 -97.7137 33.7402 -4186.78 GPRESSURE: 1555 -4489.08 -131.612 -102.205 -127.565 -4561.19 31.0904 -100.774 34.8946 -4190.49 ENERGY: 1555 2534.0127 3609.9142 5603.8303 11.1559 -89572.3788 1940.3115 0.0000 0.0000 0.0000 -75873.1541 0.0000 -75873.1541 -75873.1541 0.0000 -4408.3368 -4413.5873 329585.6008 -4408.3368 -4413.5873 LINE MINIMIZER BRACKET: DX 0.000261415 4.19094e-06 DU -0.734195 0.00907742 DUDX -5447.25 -25.7266 61.3007 PRESSURE: 1556 -4484.55 -129.395 -97.7119 -129.395 -4553.82 33.7181 -97.7119 33.7181 -4186.86 GPRESSURE: 1556 -4489.14 -131.589 -102.216 -127.534 -4561.29 31.0807 -100.781 34.8785 -4190.55 ENERGY: 1556 2533.9834 3609.9127 5603.8337 11.1558 -89572.3267 1940.2791 0.0000 0.0000 0.0000 -75873.1620 0.0000 -75873.1620 -75873.1620 0.0000 -4408.4108 -4413.6600 329585.6008 -4408.4108 -4413.6600 LINE MINIMIZER BRACKET: DX 0.000261415 4.19094e-07 DU -0.734195 0.00120081 DUDX -5447.25 -25.7266 -17.0316 PRESSURE: 1557 -4484.55 -129.393 -97.7107 -129.393 -4553.83 33.7124 -97.7107 33.7124 -4186.88 GPRESSURE: 1557 -4489.14 -131.588 -102.216 -127.531 -4561.3 31.0762 -100.78 34.8735 -4190.57 ENERGY: 1557 2533.9802 3609.9125 5603.8341 11.1558 -89572.3212 1940.2755 0.0000 0.0000 0.0000 -75873.1632 0.0000 -75873.1632 -75873.1632 0.0000 -4408.4194 -4413.6684 329585.6008 -4408.4194 -4413.6684 LINE MINIMIZER REDUCING GRADIENT FROM 15590.3 TO 15.5903 PRESSURE: 1558 -4486.57 -129.555 -99.6382 -129.555 -4556.75 33.2202 -99.6382 33.2202 -4185.24 GPRESSURE: 1558 -4489.77 -130.297 -101.751 -127.744 -4561.71 30.1253 -101.523 33.9292 -4188.39 ENERGY: 1558 2532.1655 3609.5791 5603.5556 11.1129 -89577.0115 1942.4395 0.0000 0.0000 0.0000 -75878.1590 0.0000 -75878.1590 -75878.1590 0.0000 -4409.5207 -4413.2892 329585.6008 -4409.5207 -4413.2892 PRESSURE: 1559 -4489.76 -129.665 -101.509 -129.665 -4560.75 32.7305 -101.509 32.7305 -4184.69 GPRESSURE: 1559 -4490.7 -128.953 -101.224 -127.891 -4562.38 29.2038 -102.196 33.0053 -4186.49 ENERGY: 1559 2531.4616 3609.5952 5603.2999 11.0775 -89581.8729 1944.7029 0.0000 0.0000 0.0000 -75881.7359 0.0000 -75881.7359 -75881.7359 0.0000 -4411.7348 -4413.1907 329585.6008 -4411.7348 -4413.1907 PRESSURE: 1560 -4498.61 -130.034 -105.446 -130.034 -4571.58 31.7193 -105.446 31.7193 -4186.43 GPRESSURE: 1560 -4492.51 -126.395 -100.342 -128.331 -4564.07 27.4208 -103.727 31.2089 -4183.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2533.3864 3610.6754 5602.8564 11.0295 -89591.5776 1949.5344 0.0000 0.0000 0.0000 -75884.0955 0.0000 -75884.0955 -75884.0955 0.0000 -4418.8733 -4413.2212 329585.6008 -4418.8733 -4413.2212 PRESSURE: 1561 -4527.62 -130.949 -113.609 -130.949 -4604.54 29.7003 -113.609 29.7003 -4201.15 GPRESSURE: 1561 -4497.2 -121.433 -98.815 -129.317 -4568.92 24.2072 -106.954 27.9146 -4177.68 ENERGY: 1561 2550.5908 3617.0223 5602.2385 11.0258 -89611.3266 1960.4611 0.0000 0.0000 0.0000 -75869.9882 0.0000 -75869.9882 -75869.9882 0.0000 -4444.4368 -4414.5994 329585.6008 -4444.4368 -4414.5994 LINE MINIMIZER BRACKET: DX 0.000750752 0.0015015 DU -2.35966 14.1074 DUDX -7261.53 1083.54 17859.1 PRESSURE: 1562 -4497.29 -130.021 -104.95 -130.021 -4569.96 31.8257 -104.95 31.8257 -4186 GPRESSURE: 1562 -4492.29 -126.759 -100.464 -128.312 -4563.81 27.6193 -103.542 31.4098 -4183.5 ENERGY: 1562 2532.8913 3610.4589 5602.9081 11.0339 -89590.3312 1948.8921 0.0000 0.0000 0.0000 -75884.1467 0.0000 -75884.1467 -75884.1467 0.0000 -4417.7521 -4413.1963 329585.6008 -4417.7521 -4413.1963 LINE MINIMIZER BRACKET: DX 0.00065452 9.62322e-05 DU -2.41087 0.0512063 DUDX -7261.53 12.4797 1083.54 LINE MINIMIZER REDUCING GRADIENT FROM 17629.1 TO 17.6291 PRESSURE: 1563 -4489.41 -132.288 -97.456 -132.288 -4567.62 36.9016 -97.456 36.9016 -4186.13 GPRESSURE: 1563 -4482.82 -126.61 -94.3653 -130.373 -4559.18 30.9426 -98.201 36.3425 -4181.16 ENERGY: 1563 2534.4079 3607.2889 5602.3428 10.8931 -89602.9842 1954.9619 0.0000 0.0000 0.0000 -75893.0895 0.0000 -75893.0895 -75893.0895 0.0000 -4414.3852 -4407.7228 329585.6008 -4414.3852 -4407.7228 PRESSURE: 1564 -4485.9 -134.642 -89.8377 -134.642 -4569.6 42.0407 -89.8377 42.0407 -4190.2 GPRESSURE: 1564 -4473.99 -126.532 -88.1113 -132.516 -4555.24 34.4223 -92.7062 41.4065 -4179.22 ENERGY: 1564 2540.5741 3605.5343 5601.8550 10.7822 -89615.7819 1961.4766 0.0000 0.0000 0.0000 -75895.5598 0.0000 -75895.5598 -75895.5598 0.0000 -4415.2311 -4402.8158 329585.6008 -4415.2311 -4402.8158 PRESSURE: 1565 -4491.08 -139.491 -74.2878 -139.491 -4585.7 52.408 -74.2878 52.408 -4210.6 GPRESSURE: 1565 -4457.22 -126.484 -75.217 -136.906 -4548.66 41.793 -81.3173 51.8804 -4176.93 ENERGY: 1565 2566.8991 3606.2666 5601.1123 10.6494 -89641.4821 1975.8967 0.0000 0.0000 0.0000 -75880.6581 0.0000 -75880.6581 -75880.6581 0.0000 -4429.1299 -4394.2678 329585.6008 -4429.1299 -4394.2678 LINE MINIMIZER BRACKET: DX 0.000690271 0.00138054 DU -2.47025 14.9016 DUDX -8222.22 1210.63 20207.2 PRESSURE: 1566 -4486.1 -134.331 -90.7966 -134.331 -4569.09 41.3829 -90.7966 41.3829 -4189.46 GPRESSURE: 1566 -4475.07 -126.531 -88.8977 -132.232 -4555.68 33.9705 -93.3996 40.7533 -4179.44 ENERGY: 1566 2539.5378 3605.6780 5601.9124 10.7946 -89614.1506 1960.6282 0.0000 0.0000 0.0000 -75895.5997 0.0000 -75895.5997 -75895.5997 0.0000 -4414.8852 -4403.3981 329585.6008 -4414.8852 -4403.3981 LINE MINIMIZER BRACKET: DX 0.000603029 8.72427e-05 DU -2.5102 0.0399441 DUDX -8222.22 16.5124 1210.63 LINE MINIMIZER REDUCING GRADIENT FROM 19761.5 TO 19.7615 PRESSURE: 1567 -4499.33 -130.653 -92.4228 -130.653 -4585.36 38.6045 -92.4228 38.6045 -4196.16 GPRESSURE: 1567 -4485.65 -121.711 -91.6381 -129.099 -4569.85 30.4134 -95.7865 38.6952 -4183.25 ENERGY: 1567 2540.2076 3605.2813 5601.4499 10.7064 -89627.1569 1965.8992 0.0000 0.0000 0.0000 -75903.6125 0.0000 -75903.6125 -75903.6125 0.0000 -4426.9511 -4412.9184 329585.6008 -4426.9511 -4412.9184 PRESSURE: 1568 -4517.75 -127.21 -93.7515 -127.21 -4606.61 35.6736 -93.7515 35.6736 -4207.62 GPRESSURE: 1568 -4497.16 -117.119 -94.0641 -126.182 -4584.89 26.8388 -97.8511 36.5814 -4187.81 ENERGY: 1568 2548.1296 3606.5554 5601.0630 10.6533 -89640.2636 1971.6785 0.0000 0.0000 0.0000 -75902.1837 0.0000 -75902.1837 -75902.1837 0.0000 -4443.9968 -4423.2889 329585.6008 -4443.9968 -4423.2889 LINE MINIMIZER BRACKET: DX 0.00064622 0.00064622 DU -8.01275 1.42875 DUDX -19761.5 -5191.43 9416.82 PRESSURE: 1569 -4505.24 -129.42 -92.8728 -129.42 -4592.26 37.6149 -92.8728 37.6149 -4199.62 GPRESSURE: 1569 -4489.62 -120.076 -92.4737 -128.051 -4575.04 29.1821 -96.4959 37.983 -4184.76 ENERGY: 1569 2542.1590 3605.5382 5601.3056 10.6838 -89631.7513 1967.8673 0.0000 0.0000 0.0000 -75904.1975 0.0000 -75904.1975 -75904.1975 0.0000 -4432.3735 -4416.4712 329585.6008 -4432.3735 -4416.4712 LINE MINIMIZER BRACKET: DX 0.000226604 0.000419616 DU -0.585044 2.01379 DUDX -5191.43 -74.1096 9416.82 PRESSURE: 1570 -4506.4 -129.209 -92.9695 -129.209 -4593.56 37.4289 -92.9695 37.4289 -4200.33 GPRESSURE: 1570 -4490.36 -119.788 -92.6405 -127.872 -4575.97 28.9545 -96.6406 37.8494 -4185.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2542.6182 3605.6082 5601.2799 10.6801 -89632.5906 1968.2386 0.0000 0.0000 0.0000 -75904.1655 0.0000 -75904.1655 -75904.1655 0.0000 -4433.4296 -4417.1261 329585.6008 -4433.4296 -4417.1261 LINE MINIMIZER BRACKET: DX 0.000226604 4.19616e-05 DU -0.585044 0.0319781 DUDX -5191.43 -74.1096 874.048 PRESSURE: 1571 -4505.36 -129.397 -92.8758 -129.397 -4592.4 37.591 -92.8758 37.591 -4199.7 GPRESSURE: 1571 -4489.7 -120.046 -92.4833 -128.03 -4575.14 29.1539 -96.504 37.965 -4184.79 ENERGY: 1571 2542.2035 3605.5448 5601.3030 10.6834 -89631.8402 1967.9043 0.0000 0.0000 0.0000 -75904.2011 0.0000 -75904.2011 -75904.2011 0.0000 -4432.4839 -4416.5424 329585.6008 -4432.4839 -4416.5424 LINE MINIMIZER BRACKET: DX 4.19616e-06 3.77654e-05 DU -0.00355745 0.0355355 DUDX -74.1096 20.6627 874.048 PRESSURE: 1572 -4505.34 -129.397 -92.8746 -129.397 -4592.38 37.5935 -92.8746 37.5935 -4199.69 GPRESSURE: 1572 -4489.69 -120.047 -92.4815 -128.03 -4575.13 29.1567 -96.5023 37.9669 -4184.79 ENERGY: 1572 2542.1991 3605.5442 5601.3033 10.6835 -89631.8300 1967.9006 0.0000 0.0000 0.0000 -75904.1994 0.0000 -75904.1994 -75904.1994 0.0000 -4432.4713 -4416.5337 329585.6008 -4432.4713 -4416.5337 LINE MINIMIZER BRACKET: DX 4.19616e-07 3.77654e-05 DU -0.00166219 0.0355355 DUDX 11.1869 20.6627 874.048 PRESSURE: 1573 -4505.36 -129.397 -92.8758 -129.397 -4592.4 37.591 -92.8758 37.591 -4199.7 GPRESSURE: 1573 -4489.7 -120.046 -92.4833 -128.03 -4575.14 29.1539 -96.504 37.965 -4184.79 ENERGY: 1573 2542.2035 3605.5448 5601.3030 10.6834 -89631.8402 1967.9043 0.0000 0.0000 0.0000 -75904.2011 0.0000 -75904.2011 -75904.2011 0.0000 -4432.4839 -4416.5424 329585.6008 -4432.4839 -4416.5424 LINE MINIMIZER REDUCING GRADIENT FROM 17413.6 TO 17.4136 PRESSURE: 1574 -4495.12 -132.516 -92.8504 -132.516 -4578.01 39.5045 -92.8504 39.5045 -4196.33 GPRESSURE: 1574 -4480.13 -123.411 -91.5659 -132.004 -4561.71 31.2671 -95.6052 39.9518 -4180.88 ENERGY: 1574 2540.2849 3605.1631 5601.0767 10.6694 -89636.5094 1970.1153 0.0000 0.0000 0.0000 -75909.2001 0.0000 -75909.2001 -75909.2001 0.0000 -4423.1520 -4407.5726 329585.6008 -4423.1520 -4407.5726 PRESSURE: 1575 -4486.13 -135.696 -92.7549 -135.696 -4564.92 41.4082 -92.7549 41.4082 -4194.03 GPRESSURE: 1575 -4470.88 -126.84 -90.5712 -136.034 -4548.65 33.3826 -94.6243 41.9393 -4177.13 ENERGY: 1575 2539.6767 3605.0987 5600.8653 10.6637 -89641.3140 1972.4362 0.0000 0.0000 0.0000 -75912.5733 0.0000 -75912.5733 -75912.5733 0.0000 -4415.0255 -4398.8877 329585.6008 -4415.0255 -4398.8877 PRESSURE: 1576 -4471.33 -142.151 -92.3888 -142.151 -4541.92 45.3624 -92.3888 45.3624 -4192.6 GPRESSURE: 1576 -4452.77 -133.791 -88.3787 -144.191 -4522.88 37.8036 -92.4561 46.0848 -4170.12 ENERGY: 1576 2542.3906 3605.9239 5600.4871 10.6779 -89650.9599 1977.4125 0.0000 0.0000 0.0000 -75914.0679 0.0000 -75914.0679 -75914.0679 0.0000 -4401.9520 -4381.9233 329585.6008 -4401.9520 -4381.9233 PRESSURE: 1577 -4454.67 -155.417 -91.4383 -155.417 -4509.35 53.2632 -91.4383 53.2632 -4201.7 GPRESSURE: 1577 -4418.22 -148.075 -83.663 -160.849 -4473.55 46.8272 -87.798 54.503 -4157.27 ENERGY: 1577 2563.5560 3611.4016 5599.9086 10.8096 -89670.4633 1988.7370 0.0000 0.0000 0.0000 -75896.0505 0.0000 -75896.0505 -75896.0505 0.0000 -4388.5708 -4349.6837 329585.6008 -4388.5708 -4349.6837 LINE MINIMIZER BRACKET: DX 0.000680865 0.00136173 DU -1.49462 18.0174 DUDX -7207.87 3014.43 23563.7 PRESSURE: 1578 -4475.1 -140.255 -92.498 -140.255 -4548.08 44.2449 -92.498 44.2449 -4192.61 GPRESSURE: 1578 -4457.88 -131.75 -89.0235 -141.805 -4530.22 36.5453 -93.0923 44.9046 -4172.12 ENERGY: 1578 2541.0667 3605.5543 5600.5904 10.6703 -89648.1334 1975.9266 0.0000 0.0000 0.0000 -75914.3250 0.0000 -75914.3250 -75914.3250 0.0000 -4405.2628 -4386.7391 329585.6008 -4405.2628 -4386.7391 LINE MINIMIZER BRACKET: DX 0.000483881 0.000196984 DU -1.75179 0.257169 DUDX -7207.87 54.4907 3014.43 PRESSURE: 1579 -4476.08 -139.772 -92.5399 -139.772 -4549.63 43.969 -92.5399 43.969 -4192.66 GPRESSURE: 1579 -4459.14 -131.229 -89.1954 -141.201 -4532.02 36.2377 -93.2609 44.6144 -4172.61 ENERGY: 1579 2540.8086 3605.4798 5600.6166 10.6689 -89647.4346 1975.5674 0.0000 0.0000 0.0000 -75914.2934 0.0000 -75914.2934 -75914.2934 0.0000 -4406.1244 -4387.9239 329585.6008 -4406.1244 -4387.9239 LINE MINIMIZER BRACKET: DX 4.83881e-05 0.000196984 DU -0.0316654 0.257169 DUDX -672.037 54.4907 3014.43 PRESSURE: 1580 -4475.19 -140.204 -92.4997 -140.204 -4548.24 44.2141 -92.4997 44.2141 -4192.61 GPRESSURE: 1580 -4458 -131.695 -89.0384 -141.741 -4530.41 36.5115 -93.1075 44.8722 -4172.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2541.0397 3605.5466 5600.5930 10.6702 -89648.0606 1975.8906 0.0000 0.0000 0.0000 -75914.3206 0.0000 -75914.3206 -75914.3206 0.0000 -4405.3447 -4386.8542 329585.6008 -4405.3447 -4386.8542 LINE MINIMIZER BRACKET: DX 4.83881e-06 0.000196984 DU -0.00439558 0.257169 DUDX -18.1329 54.4907 3014.43 PRESSURE: 1581 -4475.11 -140.25 -92.4977 -140.25 -4548.09 44.2404 -92.4977 44.2404 -4192.61 GPRESSURE: 1581 -4457.89 -131.744 -89.0246 -141.798 -4530.24 36.5405 -93.0932 44.9 -4172.12 ENERGY: 1581 2541.0640 3605.5535 5600.5907 10.6703 -89648.1279 1975.9230 0.0000 0.0000 0.0000 -75914.3264 0.0000 -75914.3264 -75914.3264 0.0000 -4405.2731 -4386.7527 329585.6008 -4405.2731 -4386.7527 LINE MINIMIZER BRACKET: DX 4.35493e-06 4.83881e-07 DU -0.00577296 0.00137738 DUDX -18.1329 47.2249 54.4907 PRESSURE: 1582 -4475.11 -140.243 -92.5007 -140.243 -4548.11 44.2369 -92.5007 44.2369 -4192.61 GPRESSURE: 1582 -4457.9 -131.736 -89.0289 -141.79 -4530.26 36.5366 -93.0975 44.8963 -4172.13 ENERGY: 1582 2541.0615 3605.5528 5600.5909 10.6703 -89648.1189 1975.9197 0.0000 0.0000 0.0000 -75914.3236 0.0000 -75914.3236 -75914.3236 0.0000 -4405.2776 -4386.7601 329585.6008 -4405.2776 -4386.7601 LINE MINIMIZER BRACKET: DX 4.35493e-07 4.83881e-07 DU -0.00285803 0.00137738 DUDX 40.6621 47.2249 54.4907 PRESSURE: 1583 -4475.11 -140.25 -92.4977 -140.25 -4548.09 44.2404 -92.4977 44.2404 -4192.61 GPRESSURE: 1583 -4457.89 -131.744 -89.0246 -141.798 -4530.24 36.5405 -93.0932 44.9 -4172.12 ENERGY: 1583 2541.0640 3605.5535 5600.5907 10.6703 -89648.1279 1975.9230 0.0000 0.0000 0.0000 -75914.3264 0.0000 -75914.3264 -75914.3264 0.0000 -4405.2731 -4386.7527 329585.6008 -4405.2731 -4386.7527 LINE MINIMIZER REDUCING GRADIENT FROM 18032.5 TO 18.0325 PRESSURE: 1584 -4473.85 -133.578 -91.6257 -133.578 -4553.98 40.5837 -91.6257 40.5837 -4182.54 GPRESSURE: 1584 -4458.8 -126.159 -88.4902 -136.303 -4539.84 33.6202 -92.1458 42.0395 -4165.16 ENERGY: 1584 2539.1686 3605.2983 5600.0736 10.6684 -89660.8548 1982.2797 0.0000 0.0000 0.0000 -75923.3661 0.0000 -75923.3661 -75923.3661 0.0000 -4403.4557 -4387.9315 329585.6008 -4403.4557 -4387.9315 PRESSURE: 1585 -4476.86 -126.893 -90.6263 -126.893 -4564.35 36.951 -90.6263 36.951 -4176.7 GPRESSURE: 1585 -4460.04 -120.556 -87.864 -130.808 -4550.11 30.7894 -91.1097 39.2488 -4158.79 ENERGY: 1585 2541.4036 3606.1353 5599.6106 10.7023 -89673.7849 1989.1003 0.0000 0.0000 0.0000 -75926.8328 0.0000 -75926.8328 -75926.8328 0.0000 -4405.9698 -4389.6443 329585.6008 -4405.9698 -4389.6443 PRESSURE: 1586 -4495.56 -114.193 -88.3279 -114.193 -4597.88 29.8248 -88.3279 29.8248 -4176.9 GPRESSURE: 1586 -4463.31 -110.057 -86.4315 -120.532 -4571.99 25.4862 -88.8215 33.9306 -4146.98 ENERGY: 1586 2558.3183 3611.0830 5598.8467 10.8765 -89699.8140 2004.1723 0.0000 0.0000 0.0000 -75916.5173 0.0000 -75916.5173 -75916.5173 0.0000 -4423.4447 -4394.0933 329585.6008 -4423.4447 -4394.0933 LINE MINIMIZER BRACKET: DX 0.000657744 0.00131549 DU -3.46667 10.3155 DUDX -9421.53 -785.66 16615.6 PRESSURE: 1587 -4477.97 -125.58 -90.4226 -125.58 -4566.95 36.1958 -90.4226 36.1958 -4176 GPRESSURE: 1587 -4460.32 -119.457 -87.7423 -129.731 -4552.23 30.1991 -90.9027 38.6639 -4157.54 ENERGY: 1587 2542.3471 3606.4336 5599.5245 10.7133 -89676.3781 1990.5208 0.0000 0.0000 0.0000 -75926.8386 0.0000 -75926.8386 -75926.8386 0.0000 -4406.9716 -4390.0291 329585.6008 -4406.9716 -4390.0291 LINE MINIMIZER BRACKET: DX 0.000131549 0.00118394 DU -0.00581576 10.3214 DUDX -785.66 946.021 16615.6 PRESSURE: 1588 -4477.44 -126.212 -90.5186 -126.212 -4565.67 36.5654 -90.5186 36.5654 -4176.32 GPRESSURE: 1588 -4460.2 -119.988 -87.798 -130.25 -4551.2 30.4892 -90.9991 38.951 -4158.14 ENERGY: 1588 2541.8758 3606.2857 5599.5654 10.7079 -89675.1438 1989.8399 0.0000 0.0000 0.0000 -75926.8692 0.0000 -75926.8692 -75926.8692 0.0000 -4406.4779 -4389.8488 329585.6008 -4406.4779 -4389.8488 LINE MINIMIZER BRACKET: DX 6.8711e-05 6.28378e-05 DU -0.0363928 0.0305771 DUDX -785.66 118.554 946.021 PRESSURE: 1589 -4477.37 -126.286 -90.5364 -126.286 -4565.53 36.6098 -90.5364 36.6098 -4176.36 GPRESSURE: 1589 -4460.18 -120.051 -87.812 -130.311 -4551.08 30.5249 -91.0178 38.9865 -4158.2 ENERGY: 1589 2541.8265 3606.2701 5599.5699 10.7073 -89675.0023 1989.7657 0.0000 0.0000 0.0000 -75926.8628 0.0000 -75926.8628 -75926.8628 0.0000 -4406.4185 -4389.8216 329585.6008 -4406.4185 -4389.8216 LINE MINIMIZER BRACKET: DX 6.8711e-06 6.28378e-05 DU -0.00645619 0.0305771 DUDX 28.2 118.554 946.021 PRESSURE: 1590 -4477.44 -126.212 -90.5186 -126.212 -4565.67 36.5654 -90.5186 36.5654 -4176.32 GPRESSURE: 1590 -4460.2 -119.988 -87.798 -130.25 -4551.2 30.4892 -90.9991 38.951 -4158.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2541.8758 3606.2857 5599.5654 10.7079 -89675.1438 1989.8399 0.0000 0.0000 0.0000 -75926.8692 0.0000 -75926.8692 -75926.8692 0.0000 -4406.4779 -4389.8488 329585.6008 -4406.4779 -4389.8488 LINE MINIMIZER REDUCING GRADIENT FROM 19101.8 TO 19.1018 PRESSURE: 1591 -4463.71 -130.319 -90.0628 -130.319 -4556.48 35.2509 -90.0628 35.2509 -4170.98 GPRESSURE: 1591 -4449.73 -125.229 -90.3717 -134.575 -4547.06 30.0472 -92.4651 37.9836 -4154.06 ENERGY: 1591 2541.1906 3607.6206 5599.1774 10.7041 -89690.0429 1996.0527 0.0000 0.0000 0.0000 -75935.2975 0.0000 -75935.2975 -75935.2975 0.0000 -4397.0571 -4383.6140 329585.6008 -4397.0571 -4383.6140 PRESSURE: 1592 -4454.31 -134.5 -89.5603 -134.5 -4551.73 33.9617 -89.5603 33.9617 -4170.32 GPRESSURE: 1592 -4439.44 -130.506 -92.9341 -138.946 -4543.33 29.7638 -93.9091 37.1296 -4150.73 ENERGY: 1592 2545.8893 3610.4571 5598.8620 10.7571 -89704.9614 2002.7725 0.0000 0.0000 0.0000 -75936.2234 0.0000 -75936.2234 -75936.2234 0.0000 -4392.1195 -4377.8353 329585.6008 -4392.1195 -4377.8353 PRESSURE: 1593 -4449.19 -143.198 -88.4568 -143.198 -4555.05 31.7489 -88.4568 31.7489 -4183.6 GPRESSURE: 1593 -4420.11 -141.322 -98.0779 -147.972 -4536.54 29.9674 -96.7889 36.0851 -4146.99 ENERGY: 1593 2571.4924 3620.6484 5598.4469 11.0318 -89735.1053 2017.7860 0.0000 0.0000 0.0000 -75915.6997 0.0000 -75915.6997 -75915.6997 0.0000 -4395.9470 -4367.8793 329585.6008 -4395.9470 -4367.8793 LINE MINIMIZER BRACKET: DX 0.000630934 0.00126187 DU -0.925911 20.5237 DUDX -7387.73 4361.93 28033.6 PRESSURE: 1594 -4457.33 -132.928 -89.7567 -132.928 -4553.02 34.4091 -89.7567 34.4091 -4170.09 GPRESSURE: 1594 -4443.28 -128.528 -91.9843 -137.307 -4544.71 29.8169 -93.3733 37.4011 -4151.95 ENERGY: 1594 2543.5005 3609.2199 5598.9715 10.7307 -89699.4108 2000.1983 0.0000 0.0000 0.0000 -75936.7899 0.0000 -75936.7899 -75936.7899 0.0000 -4393.4812 -4379.9843 329585.6008 -4393.4812 -4379.9843 LINE MINIMIZER BRACKET: DX 0.000394883 0.00023605 DU -1.49245 0.566541 DUDX -7387.73 -39.2977 4361.93 PRESSURE: 1595 -4456.98 -133.081 -89.7455 -133.081 -4552.83 34.3647 -89.7455 34.3647 -4170.09 GPRESSURE: 1595 -4442.88 -128.722 -92.0866 -137.465 -4544.53 29.8123 -93.4347 37.3748 -4151.83 ENERGY: 1595 2543.7054 3609.3342 5598.9601 10.7330 -89699.9507 2000.4524 0.0000 0.0000 0.0000 -75936.7656 0.0000 -75936.7656 -75936.7656 0.0000 -4393.2992 -4379.7491 329585.6008 -4393.2992 -4379.7491 LINE MINIMIZER BRACKET: DX 0.000394883 2.3605e-05 DU -1.49245 0.0243013 DUDX -7387.73 -39.2977 400.561 PRESSURE: 1596 -4457.3 -132.946 -89.7529 -132.946 -4553.01 34.4012 -89.7529 34.4012 -4170.09 GPRESSURE: 1596 -4443.24 -128.55 -91.992 -137.326 -4544.7 29.8128 -93.3769 37.3952 -4151.95 ENERGY: 1596 2543.5206 3609.2313 5598.9704 10.7309 -89699.4666 2000.2237 0.0000 0.0000 0.0000 -75936.7897 0.0000 -75936.7897 -75936.7897 0.0000 -4393.4649 -4379.9629 329585.6008 -4393.4649 -4379.9629 LINE MINIMIZER BRACKET: DX 0.000394883 2.3605e-06 DU -1.49245 0.000180505 DUDX -7387.73 -39.2977 4.67596 LINE MINIMIZER REDUCING GRADIENT FROM 17693.5 TO 17.6935 PRESSURE: 1597 -4446.15 -128.532 -91.4053 -128.532 -4532.57 37.9919 -91.4053 37.9919 -4162.59 GPRESSURE: 1597 -4440.28 -125.906 -96.2222 -133.923 -4531.61 33.638 -95.4298 40.9722 -4147.23 ENERGY: 1597 2540.8272 3611.5551 5598.5468 10.8067 -89711.3504 2005.0809 0.0000 0.0000 0.0000 -75944.5336 0.0000 -75944.5336 -75944.5336 0.0000 -4380.4357 -4373.0411 329585.6008 -4380.4357 -4373.0411 PRESSURE: 1598 -4439.43 -124.211 -93.0292 -124.211 -4516.34 41.5757 -93.0292 41.5757 -4159.45 GPRESSURE: 1598 -4437.92 -123.303 -100.427 -130.552 -4519.01 37.5017 -97.4444 44.5398 -4143.27 ENERGY: 1598 2543.4794 3615.3349 5598.1919 10.9201 -89723.3950 2010.4122 0.0000 0.0000 0.0000 -75945.0565 0.0000 -75945.0565 -75945.0565 0.0000 -4371.7393 -4366.7316 329585.6008 -4371.7393 -4366.7316 PRESSURE: 1599 -4438.35 -115.618 -96.4966 -115.618 -4496.66 48.6671 -96.4966 48.6671 -4166.86 GPRESSURE: 1599 -4434.14 -117.989 -109.071 -123.687 -4495.38 45.3047 -101.689 51.623 -4138.17 ENERGY: 1599 2564.8138 3627.2762 5597.6919 11.2597 -89747.9545 2022.5430 0.0000 0.0000 0.0000 -75924.3699 0.0000 -75924.3699 -75924.3699 0.0000 -4367.2898 -4355.8992 329585.6008 -4367.2898 -4355.8992 LINE MINIMIZER BRACKET: DX 0.000650277 0.00130055 DU -0.522875 20.6865 DUDX -6523.19 4661.09 27118.4 PRESSURE: 1600 -4441.69 -126.058 -92.3683 -126.058 -4522.64 40.0766 -92.3683 40.0766 -4160.15 GPRESSURE: 1600 -4438.79 -124.425 -98.6664 -132.003 -4524.22 35.8794 -96.6159 43.0511 -4144.77 TIMING: 1600 CPU: 233.631, 0.143528/step Wall: 233.631, 0.143528/step, 0.0956857 hours remaining, 2579.000000 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 2541.6951 3613.5448 5598.3347 10.8671 -89718.1626 2008.0801 0.0000 0.0000 0.0000 -75945.6408 0.0000 -75945.6408 -75945.6408 0.0000 -4374.8289 -4369.2583 329585.6008 -4374.8289 -4369.2583 LINE MINIMIZER BRACKET: DX 0.000372976 0.000277302 DU -1.10718 0.584306 DUDX -6523.19 -110.603 4661.09 PRESSURE: 1601 -4441.44 -125.871 -92.4328 -125.871 -4521.96 40.2404 -92.4328 40.2404 -4160.04 GPRESSURE: 1601 -4438.7 -124.31 -98.84 -131.856 -4523.68 36.0534 -96.6982 43.2134 -4144.6 ENERGY: 1601 2541.8298 3613.7119 5598.3199 10.8721 -89718.6804 2008.3094 0.0000 0.0000 0.0000 -75945.6373 0.0000 -75945.6373 -75945.6373 0.0000 -4374.4797 -4368.9962 329585.6008 -4374.4797 -4368.9962 LINE MINIMIZER BRACKET: DX 0.000372976 2.77302e-05 DU -1.10718 0.00345113 DUDX -6523.19 -110.603 366.371 PRESSURE: 1602 -4441.64 -126.017 -92.384 -126.017 -4522.49 40.1125 -92.384 40.1125 -4160.13 GPRESSURE: 1602 -4438.78 -124.401 -98.7078 -131.971 -4524.1 35.9177 -96.635 43.0873 -4144.73 ENERGY: 1602 2541.7259 3613.5839 5598.3312 10.8683 -89718.2909 2008.1340 0.0000 0.0000 0.0000 -75945.6477 0.0000 -75945.6477 -75945.6477 0.0000 -4374.7537 -4369.2040 329585.6008 -4374.7537 -4369.2040 LINE MINIMIZER BRACKET: DX 6.52403e-06 2.12061e-05 DU -0.00686081 0.0103119 DUDX -110.603 1.61006 366.371 LINE MINIMIZER REDUCING GRADIENT FROM 15960.3 TO 15.9603 PRESSURE: 1603 -4433.1 -125.424 -87.8681 -125.424 -4526.74 36.5241 -87.8681 36.5241 -4138.51 GPRESSURE: 1603 -4440.03 -123.7 -93.8471 -130.981 -4535.19 33.3785 -90.3349 39.3731 -4134.35 ENERGY: 1603 2538.5001 3613.2347 5597.9816 10.8679 -89728.4431 2014.0688 0.0000 0.0000 0.0000 -75953.7900 0.0000 -75953.7900 -75953.7900 0.0000 -4366.1174 -4369.8575 329585.6008 -4366.1174 -4369.8575 PRESSURE: 1604 -4428.28 -125.025 -83.1958 -125.025 -4534.7 33.0987 -83.1958 33.0987 -4120.57 GPRESSURE: 1604 -4441.57 -123.175 -88.9038 -130.183 -4546.65 31.0767 -83.9556 35.8805 -4124.47 ENERGY: 1604 2539.0065 3614.0529 5597.6920 10.8894 -89738.7249 2020.4339 0.0000 0.0000 0.0000 -75956.6502 0.0000 -75956.6502 -75956.6502 0.0000 -4361.1846 -4370.8936 329585.6008 -4361.1846 -4370.8936 PRESSURE: 1605 -4429.57 -124.568 -73.4631 -124.568 -4562 26.2609 -73.4631 26.2609 -4094.77 GPRESSURE: 1605 -4445.22 -122.488 -78.8666 -128.917 -4570.87 26.7197 -71.0652 29.0847 -4105.23 ENERGY: 1605 2551.2459 3619.1856 5597.2912 10.9987 -89759.4354 2034.4957 0.0000 0.0000 0.0000 -75946.2183 0.0000 -75946.2183 -75946.2183 0.0000 -4362.1127 -4373.7719 329585.6008 -4362.1127 -4373.7719 LINE MINIMIZER BRACKET: DX 0.000674046 0.00134809 DU -2.86019 10.4319 DUDX -8103.18 -229.885 15607.5 PRESSURE: 1606 -4427.71 -124.969 -82.248 -124.969 -4536.76 32.3812 -82.248 32.3812 -4117.29 GPRESSURE: 1606 -4441.85 -123.095 -87.9137 -130.046 -4549 30.5934 -82.6755 35.155 -4122.41 ENERGY: 1606 2539.5561 3614.3565 5597.6413 10.8963 -89740.7485 2021.7594 0.0000 0.0000 0.0000 -75956.5390 0.0000 -75956.5390 -75956.5390 0.0000 -4360.5851 -4371.0890 329585.6008 -4360.5851 -4371.0890 LINE MINIMIZER BRACKET: DX 0.000674046 0.000134809 DU -2.86019 0.111199 DUDX -8103.18 -229.885 1347.92 PRESSURE: 1607 -4428.21 -125.008 -83.0824 -125.008 -4534.92 33.0063 -83.0824 33.0063 -4120.22 GPRESSURE: 1607 -4441.6 -123.156 -88.7862 -130.157 -4546.91 31.01 -83.806 35.787 -4124.25 ENERGY: 1607 2539.0591 3614.0837 5597.6864 10.8901 -89738.9490 2020.5775 0.0000 0.0000 0.0000 -75956.6522 0.0000 -75956.6522 -75956.6522 0.0000 -4361.1165 -4370.9184 329585.6008 -4361.1165 -4370.9184 LINE MINIMIZER BRACKET: DX 1.4691e-05 0.000120118 DU -0.00200113 0.113201 DUDX -229.885 -58.0513 1347.92 PRESSURE: 1608 -4428.15 -124.994 -83.0008 -124.994 -4535.12 32.9407 -83.0008 32.9407 -4119.91 GPRESSURE: 1608 -4441.62 -123.139 -88.7013 -130.135 -4547.13 30.965 -83.6945 35.7209 -4124.06 ENERGY: 1608 2539.1035 3614.1093 5597.6818 10.8907 -89739.1313 2020.6950 0.0000 0.0000 0.0000 -75956.6510 0.0000 -75956.6510 -75956.6510 0.0000 -4361.0610 -4370.9380 329585.6008 -4361.0610 -4370.9380 LINE MINIMIZER BRACKET: DX 1.4691e-05 1.20118e-05 DU -0.00200113 0.00124589 DUDX -229.885 -58.0513 82.5365 PRESSURE: 1609 -4428.2 -125.004 -83.0659 -125.004 -4534.95 32.9934 -83.0659 32.9934 -4120.16 GPRESSURE: 1609 -4441.6 -123.152 -88.7689 -130.152 -4546.95 31.0009 -83.7841 35.7738 -4124.22 ENERGY: 1609 2539.0670 3614.0883 5597.6855 10.8902 -89738.9802 2020.5985 0.0000 0.0000 0.0000 -75956.6506 0.0000 -75956.6506 -75956.6506 0.0000 -4361.1047 -4370.9203 329585.6008 -4361.1047 -4370.9203 LINE MINIMIZER BRACKET: DX 1.4691e-05 2.15518e-06 DU -0.00200113 0.00157592 DUDX -229.885 -58.0513 -32.8252 PRESSURE: 1610 -4428.21 -125.008 -83.0824 -125.008 -4534.92 33.0063 -83.0824 33.0063 -4120.22 GPRESSURE: 1610 -4441.6 -123.156 -88.7862 -130.157 -4546.91 31.01 -83.806 35.787 -4124.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2539.0591 3614.0837 5597.6864 10.8901 -89738.9490 2020.5775 0.0000 0.0000 0.0000 -75956.6522 0.0000 -75956.6522 -75956.6522 0.0000 -4361.1165 -4370.9184 329585.6008 -4361.1165 -4370.9184 LINE MINIMIZER REDUCING GRADIENT FROM 16058.7 TO 16.0587 PRESSURE: 1611 -4416.44 -123.412 -86.8705 -123.412 -4513.21 34.6785 -86.8705 34.6785 -4113.97 GPRESSURE: 1611 -4425.89 -121.91 -93.2018 -126.38 -4521.55 35.3312 -87.1449 38.1103 -4120.37 ENERGY: 1611 2538.5103 3613.1178 5597.2798 10.8569 -89748.9457 2024.7985 0.0000 0.0000 0.0000 -75964.3825 0.0000 -75964.3825 -75964.3825 0.0000 -4347.8709 -4355.9379 329585.6008 -4347.8709 -4355.9379 PRESSURE: 1612 -4408.23 -121.828 -90.5112 -121.828 -4495.25 36.2152 -90.5112 36.2152 -4111.18 GPRESSURE: 1612 -4410.39 -120.664 -97.5137 -122.603 -4496.58 39.5965 -90.4153 40.3655 -4116.71 ENERGY: 1612 2542.2349 3613.3425 5596.9262 10.8652 -89758.9579 2029.4525 0.0000 0.0000 0.0000 -75966.1365 0.0000 -75966.1365 -75966.1365 0.0000 -4338.2193 -4341.2283 329585.6008 -4338.2193 -4341.2283 PRESSURE: 1613 -4403.39 -119.39 -97.5085 -119.39 -4471.13 39.1964 -97.5085 39.1964 -4116.57 GPRESSURE: 1613 -4380.81 -118.853 -106.029 -115.75 -4448.41 48.264 -96.8767 44.9752 -4110.66 ENERGY: 1613 2562.5365 3617.3653 5596.3776 11.0047 -89779.6302 2040.1056 0.0000 0.0000 0.0000 -75952.2404 0.0000 -75952.2404 -75952.2404 0.0000 -4330.3638 -4313.2962 329585.6008 -4330.3638 -4313.2962 LINE MINIMIZER BRACKET: DX 0.00066254 0.00132508 DU -1.75394 13.8961 DUDX -7225.76 1626.11 19435.9 PRESSURE: 1614 -4409.44 -122.149 -89.8132 -122.149 -4498.35 35.9311 -89.8132 35.9311 -4111.42 GPRESSURE: 1614 -4413.25 -120.924 -96.684 -123.34 -4501.27 38.7861 -89.781 39.9383 -4117.37 ENERGY: 1614 2541.1969 3613.2080 5596.9894 10.8604 -89757.0137 2028.5332 0.0000 0.0000 0.0000 -75966.2258 0.0000 -75966.2258 -75966.2258 0.0000 -4339.7346 -4343.9613 329585.6008 -4339.7346 -4343.9613 LINE MINIMIZER BRACKET: DX 0.000536486 0.000126054 DU -1.84324 0.0893004 DUDX -7225.76 -60.272 1626.11 PRESSURE: 1615 -4409.31 -122.128 -89.891 -122.128 -4498.02 35.9589 -89.891 35.9589 -4111.35 GPRESSURE: 1615 -4412.96 -120.91 -96.7744 -123.277 -4500.79 38.8667 -89.8532 39.9811 -4117.27 ENERGY: 1615 2541.2937 3613.2195 5596.9830 10.8609 -89757.1956 2028.6244 0.0000 0.0000 0.0000 -75966.2141 0.0000 -75966.2141 -75966.2141 0.0000 -4339.5626 -4343.6732 329585.6008 -4339.5626 -4343.6732 LINE MINIMIZER BRACKET: DX 0.000536486 1.26054e-05 DU -1.84324 0.0116206 DUDX -7225.76 -60.272 108.223 PRESSURE: 1616 -4409.43 -122.142 -89.8178 -122.142 -4498.32 35.9352 -89.8178 35.9352 -4111.42 GPRESSURE: 1616 -4413.22 -120.917 -96.6899 -123.329 -4501.23 38.7957 -89.7854 39.9439 -4117.36 ENERGY: 1616 2541.2065 3613.2092 5596.9887 10.8605 -89757.0367 2028.5423 0.0000 0.0000 0.0000 -75966.2295 0.0000 -75966.2295 -75966.2295 0.0000 -4339.7230 -4343.9380 329585.6008 -4339.7230 -4343.9380 LINE MINIMIZER BRACKET: DX 1.26054e-06 1.13449e-05 DU -0.0037748 0.0153954 DUDX -60.272 -43.4334 108.223 PRESSURE: 1617 -4409.42 -122.137 -89.8233 -122.137 -4498.3 35.9392 -89.8233 35.9392 -4111.4 GPRESSURE: 1617 -4413.19 -120.913 -96.6967 -123.32 -4501.19 38.8045 -89.7905 39.9497 -4117.34 ENERGY: 1617 2541.2151 3613.2102 5596.9882 10.8605 -89757.0496 2028.5505 0.0000 0.0000 0.0000 -75966.2250 0.0000 -75966.2250 -75966.2250 0.0000 -4339.7034 -4343.9079 329585.6008 -4339.7034 -4343.9079 LINE MINIMIZER BRACKET: DX 1.26054e-06 1.13449e-06 DU -0.0037748 0.00449241 DUDX -60.272 -43.4334 -28.2558 PRESSURE: 1618 -4409.43 -122.142 -89.8178 -122.142 -4498.32 35.9352 -89.8178 35.9352 -4111.42 GPRESSURE: 1618 -4413.22 -120.917 -96.6899 -123.329 -4501.23 38.7957 -89.7854 39.9439 -4117.36 ENERGY: 1618 2541.2065 3613.2092 5596.9887 10.8605 -89757.0367 2028.5423 0.0000 0.0000 0.0000 -75966.2295 0.0000 -75966.2295 -75966.2295 0.0000 -4339.7230 -4343.9380 329585.6008 -4339.7230 -4343.9380 LINE MINIMIZER REDUCING GRADIENT FROM 17063.5 TO 17.0635 PRESSURE: 1619 -4435.62 -125.039 -86.5038 -125.039 -4518.5 37.7676 -86.5038 37.7676 -4124.45 GPRESSURE: 1619 -4432.21 -125.391 -92.5137 -126.336 -4513.27 40.7687 -85.4526 40.1833 -4122.84 ENERGY: 1619 2542.0702 3613.6684 5596.5850 10.9089 -89769.8656 2033.3095 0.0000 0.0000 0.0000 -75973.3234 0.0000 -75973.3234 -75973.3234 0.0000 -4359.5254 -4356.1067 329585.6008 -4359.5254 -4356.1067 PRESSURE: 1620 -4466.15 -128.393 -82.8806 -128.393 -4542.9 39.7549 -82.8806 39.7549 -4141.48 GPRESSURE: 1620 -4451.92 -130.325 -88.1287 -129.8 -4525.97 42.9692 -80.9025 40.6142 -4128.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2548.6115 3615.5481 5596.2362 10.9918 -89782.8547 2038.5217 0.0000 0.0000 0.0000 -75972.9455 0.0000 -75972.9455 -75972.9455 0.0000 -4383.5061 -4368.9384 329585.6008 -4383.5061 -4368.9384 LINE MINIMIZER BRACKET: DX 0.000634678 0.000634678 DU -7.0939 0.377978 DUDX -17063.5 -5265.93 6569.27 PRESSURE: 1621 -4448.82 -126.539 -84.8737 -126.539 -4528.87 38.6425 -84.8737 38.6425 -4131.56 GPRESSURE: 1621 -4440.99 -127.603 -90.5287 -127.886 -4518.83 41.7322 -83.3929 40.3553 -4125.45 ENERGY: 1621 2544.3056 3614.3370 5596.4215 10.9419 -89775.6542 2035.5951 0.0000 0.0000 0.0000 -75974.0532 0.0000 -75974.0532 -75974.0532 0.0000 -4369.7508 -4361.7578 329585.6008 -4369.7508 -4361.7578 LINE MINIMIZER BRACKET: DX 0.000285096 0.000349582 DU -0.729759 1.10774 DUDX -5265.93 45.21 6569.27 PRESSURE: 1622 -4447.49 -126.378 -85.0385 -126.378 -4527.82 38.5661 -85.0385 38.5661 -4130.84 GPRESSURE: 1622 -4440.14 -127.371 -90.7261 -127.721 -4518.28 41.6476 -83.5997 40.3492 -4125.21 ENERGY: 1622 2544.0305 3614.2572 5596.4374 10.9383 -89775.0971 2035.3624 0.0000 0.0000 0.0000 -75974.0714 0.0000 -75974.0714 -75974.0714 0.0000 -4368.7175 -4361.2140 329585.6008 -4368.7175 -4361.2140 LINE MINIMIZER BRACKET: DX 0.000256587 2.85096e-05 DU -0.747934 0.0181744 DUDX -5265.93 -486.345 45.21 PRESSURE: 1623 -4447.78 -126.417 -84.9985 -126.417 -4528.03 38.5786 -84.9985 38.5786 -4131 GPRESSURE: 1623 -4440.33 -127.425 -90.6785 -127.761 -4518.39 41.6617 -83.5505 40.3464 -4125.27 ENERGY: 1623 2544.0890 3614.2742 5596.4339 10.9391 -89775.2153 2035.4127 0.0000 0.0000 0.0000 -75974.0664 0.0000 -75974.0664 -75974.0664 0.0000 -4368.9376 -4361.3287 329585.6008 -4368.9376 -4361.3287 LINE MINIMIZER BRACKET: DX 0.000256587 6.16887e-06 DU -0.747934 0.00501187 DUDX -5265.93 -486.345 -371.378 PRESSURE: 1624 -4447.49 -126.378 -85.0385 -126.378 -4527.82 38.5661 -85.0385 38.5661 -4130.84 GPRESSURE: 1624 -4440.14 -127.371 -90.7261 -127.721 -4518.28 41.6476 -83.5997 40.3493 -4125.21 ENERGY: 1624 2544.0305 3614.2572 5596.4374 10.9383 -89775.0971 2035.3624 0.0000 0.0000 0.0000 -75974.0714 0.0000 -75974.0714 -75974.0714 0.0000 -4368.7175 -4361.2140 329585.6008 -4368.7175 -4361.2140 LINE MINIMIZER REDUCING GRADIENT FROM 15214.5 TO 15.2145 PRESSURE: 1625 -4441.21 -123.603 -84.1768 -123.603 -4526.1 39.0409 -84.1768 39.0409 -4125.12 GPRESSURE: 1625 -4434.8 -125.271 -89.5766 -125.757 -4516.52 41.0552 -82.9439 39.3258 -4118.6 ENERGY: 1625 2543.3157 3612.8601 5596.2277 10.9387 -89779.3956 2037.5925 0.0000 0.0000 0.0000 -75978.4609 0.0000 -75978.4609 -75978.4609 0.0000 -4364.1414 -4356.6405 329585.6008 -4364.1414 -4356.6405 PRESSURE: 1626 -4436.01 -120.896 -83.2667 -120.896 -4525.4 39.5473 -83.2667 39.5473 -4120.42 GPRESSURE: 1626 -4429.76 -123.243 -88.4047 -123.862 -4514.98 40.512 -82.269 38.3449 -4112.25 ENERGY: 1626 2543.6104 3611.7258 5596.0309 10.9461 -89783.8616 2039.9226 0.0000 0.0000 0.0000 -75981.6258 0.0000 -75981.6258 -75981.6258 0.0000 -4360.6074 -4352.3303 329585.6008 -4360.6074 -4352.3303 PRESSURE: 1627 -4428.14 -115.47 -81.4125 -115.47 -4526.55 40.4973 -81.4125 40.4973 -4113.34 GPRESSURE: 1627 -4419.8 -119.199 -86.0999 -120.08 -4512.11 39.4158 -80.9607 36.3656 -4099.57 ENERGY: 1627 2547.2285 3610.2450 5595.6759 10.9823 -89792.7414 2044.8876 0.0000 0.0000 0.0000 -75983.7221 0.0000 -75983.7221 -75983.7221 0.0000 -4356.0113 -4343.8266 329585.6008 -4356.0113 -4343.8266 PRESSURE: 1628 -4423.3 -104.803 -77.2017 -104.803 -4539.66 42.5729 -77.2017 42.5729 -4108.86 GPRESSURE: 1628 -4401.25 -111.37 -81.3013 -112.769 -4507.67 37.5894 -78.1911 32.7621 -4074.67 ENERGY: 1628 2566.6007 3610.4343 5595.1213 11.1395 -89810.8001 2056.0713 0.0000 0.0000 0.0000 -75971.4330 0.0000 -75971.4330 -75971.4330 0.0000 -4357.2755 -4327.8646 329585.6008 -4357.2755 -4327.8646 LINE MINIMIZER BRACKET: DX 0.000672092 0.00134418 DU -2.09633 12.2891 DUDX -7102.62 1024.84 17366.8 PRESSURE: 1629 -4428.89 -116.124 -81.644 -116.124 -4526.23 40.3557 -81.644 40.3557 -4114.06 GPRESSURE: 1629 -4420.98 -119.682 -86.3811 -120.53 -4512.45 39.5239 -81.1181 36.5818 -4101.14 ENERGY: 1629 2546.5622 3610.3712 5595.7170 10.9763 -89791.6369 2044.2514 0.0000 0.0000 0.0000 -75983.7588 0.0000 -75983.7588 -75983.7588 0.0000 -4356.3892 -4344.8562 329585.6008 -4356.3892 -4344.8562 LINE MINIMIZER BRACKET: DX 0.000588985 8.31073e-05 DU -2.13299 0.0366577 DUDX -7102.62 18.5299 1024.84 PRESSURE: 1630 -4429.46 -116.627 -81.8068 -116.627 -4526.02 40.2722 -81.8068 40.2722 -4114.58 GPRESSURE: 1630 -4421.83 -120.063 -86.5806 -120.891 -4512.69 39.6155 -81.2307 36.7552 -4102.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2546.1274 3610.4704 5595.7466 10.9723 -89790.8533 2043.8043 0.0000 0.0000 0.0000 -75983.7322 0.0000 -75983.7322 -75983.7322 0.0000 -4356.6872 -4345.5883 329585.6008 -4356.6872 -4345.5883 LINE MINIMIZER BRACKET: DX 5.88985e-05 8.31073e-05 DU -0.02653 0.0366577 DUDX -694.48 18.5299 1024.84 PRESSURE: 1631 -4428.94 -116.177 -81.6702 -116.177 -4526.21 40.3467 -81.6702 40.3467 -4114.11 GPRESSURE: 1631 -4421.07 -119.723 -86.4116 -120.57 -4512.48 39.5326 -81.1397 36.599 -4101.26 ENERGY: 1631 2546.5174 3610.3808 5595.7200 10.9759 -89791.5638 2044.2065 0.0000 0.0000 0.0000 -75983.7633 0.0000 -75983.7633 -75983.7633 0.0000 -4356.4240 -4344.9353 329585.6008 -4356.4240 -4344.9353 LINE MINIMIZER BRACKET: DX 5.30087e-05 5.88985e-06 DU -0.0310995 0.00456944 DUDX -694.48 -52.8186 18.5299 PRESSURE: 1632 -4428.95 -116.171 -81.6662 -116.171 -4526.22 40.3479 -81.6662 40.3479 -4114.11 GPRESSURE: 1632 -4421.07 -119.717 -86.4074 -120.564 -4512.48 39.5319 -81.1362 36.5976 -4101.25 ENERGY: 1632 2546.5218 3610.3798 5595.7197 10.9759 -89791.5762 2044.2110 0.0000 0.0000 0.0000 -75983.7680 0.0000 -75983.7680 -75983.7680 0.0000 -4356.4264 -4344.9335 329585.6008 -4356.4264 -4344.9335 LINE MINIMIZER BRACKET: DX 5.88985e-07 5.30087e-06 DU -0.00464286 0.0092123 DUDX -52.8186 -45.6966 18.5299 PRESSURE: 1633 -4428.94 -116.166 -81.6647 -116.166 -4526.22 40.3487 -81.6647 40.3487 -4114.11 GPRESSURE: 1633 -4421.06 -119.714 -86.4056 -120.561 -4512.48 39.5311 -81.1352 36.5961 -4101.24 ENERGY: 1633 2546.5259 3610.3789 5595.7194 10.9760 -89791.5832 2044.2151 0.0000 0.0000 0.0000 -75983.7680 0.0000 -75983.7680 -75983.7680 0.0000 -4356.4238 -4344.9269 329585.6008 -4356.4238 -4344.9269 LINE MINIMIZER BRACKET: DX 5.30087e-07 4.77078e-06 DU -8.95723e-06 0.00922126 DUDX -45.6966 -39.2796 18.5299 PRESSURE: 1634 -4428.94 -116.162 -81.6632 -116.162 -4526.22 40.3494 -81.6632 40.3494 -4114.1 GPRESSURE: 1634 -4421.06 -119.711 -86.4038 -120.558 -4512.48 39.5304 -81.1341 36.5947 -4101.23 ENERGY: 1634 2546.5295 3610.3782 5595.7192 10.9760 -89791.5900 2044.2187 0.0000 0.0000 0.0000 -75983.7685 0.0000 -75983.7685 -75983.7685 0.0000 -4356.4220 -4344.9214 329585.6008 -4356.4220 -4344.9214 LINE MINIMIZER BRACKET: DX 4.77078e-07 4.2937e-06 DU -0.000499958 0.00972122 DUDX -39.2796 -33.5034 18.5299 PRESSURE: 1635 -4428.93 -116.159 -81.6608 -116.159 -4526.22 40.3483 -81.6608 40.3483 -4114.1 GPRESSURE: 1635 -4421.05 -119.709 -86.4009 -120.556 -4512.47 39.5279 -81.1322 36.5916 -4101.22 ENERGY: 1635 2546.5327 3610.3775 5595.7189 10.9760 -89791.5925 2044.2220 0.0000 0.0000 0.0000 -75983.7654 0.0000 -75983.7654 -75983.7654 0.0000 -4356.4162 -4344.9124 329585.6008 -4356.4162 -4344.9124 LINE MINIMIZER BRACKET: DX 4.77078e-07 4.2937e-07 DU -0.000499958 0.00312439 DUDX -39.2796 -33.5034 -28.3053 PRESSURE: 1636 -4428.94 -116.162 -81.6632 -116.162 -4526.22 40.3494 -81.6632 40.3494 -4114.1 GPRESSURE: 1636 -4421.06 -119.711 -86.4038 -120.558 -4512.48 39.5304 -81.1341 36.5948 -4101.23 ENERGY: 1636 2546.5295 3610.3782 5595.7192 10.9760 -89791.5900 2044.2187 0.0000 0.0000 0.0000 -75983.7685 0.0000 -75983.7685 -75983.7685 0.0000 -4356.4220 -4344.9214 329585.6008 -4356.4220 -4344.9214 LINE MINIMIZER REDUCING GRADIENT FROM 16802.2 TO 16.8022 PRESSURE: 1637 -4444.7 -120.216 -80.1811 -120.216 -4527.18 39.37 -80.1811 39.37 -4122.31 GPRESSURE: 1637 -4435.92 -121.743 -86.0902 -122.838 -4512.7 39.6876 -80.9993 36.4847 -4112.37 ENERGY: 1637 2545.0932 3608.3911 5595.2696 10.9892 -89800.1850 2048.7975 0.0000 0.0000 0.0000 -75991.6443 0.0000 -75991.6443 -75991.6443 0.0000 -4364.7321 -4353.6658 329585.6008 -4364.7321 -4353.6658 PRESSURE: 1638 -4464.49 -124.477 -78.5532 -124.477 -4532.04 38.4425 -78.5532 38.4425 -4134.37 GPRESSURE: 1638 -4451.17 -124.003 -85.7053 -125.344 -4513.34 39.9602 -80.8164 36.4834 -4123.9 ENERGY: 1638 2547.3868 3607.4329 5594.8736 11.0418 -89808.9853 2053.8182 0.0000 0.0000 0.0000 -75994.4320 0.0000 -75994.4320 -75994.4320 0.0000 -4376.9661 -4362.8014 329585.6008 -4376.9661 -4362.8014 PRESSURE: 1639 -4515.67 -133.119 -74.831 -133.119 -4552.72 36.4541 -74.831 36.4541 -4169.85 GPRESSURE: 1639 -4482.37 -128.677 -84.6679 -130.542 -4515.13 40.5312 -80.2032 36.4896 -4147.87 ENERGY: 1639 2563.1965 3608.6190 5594.2404 11.2650 -89826.8499 2065.2412 0.0000 0.0000 0.0000 -75984.2878 0.0000 -75984.2878 -75984.2878 0.0000 -4412.7476 -4381.7907 329585.6008 -4412.7476 -4381.7907 LINE MINIMIZER BRACKET: DX 0.000621716 0.00124343 DU -2.78776 10.1443 DUDX -8525.23 -217.69 16549.6 PRESSURE: 1640 -4468.8 -125.392 -78.2344 -125.392 -4533.37 38.2376 -78.2344 38.2376 -4137.21 GPRESSURE: 1640 -4454.14 -124.519 -85.6404 -125.914 -4513.41 40.0005 -80.7925 36.4719 -4126.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2548.2936 3607.3651 5594.8008 11.0571 -89810.6936 2054.8765 0.0000 0.0000 0.0000 -75994.3007 0.0000 -75994.3007 -75994.3007 0.0000 -4379.7933 -4364.5870 329585.6008 -4379.7933 -4364.5870 LINE MINIMIZER BRACKET: DX 0.000621716 0.000124343 DU -2.78776 0.131363 DUDX -8525.23 -217.69 1448.77 PRESSURE: 1641 -4464.91 -124.563 -78.5269 -124.563 -4532.17 38.4147 -78.5269 38.4147 -4134.65 GPRESSURE: 1641 -4451.46 -124.049 -85.7051 -125.396 -4513.36 39.9566 -80.8199 36.4753 -4124.13 ENERGY: 1641 2547.4708 3607.4243 5594.8662 11.0433 -89809.1564 2053.9232 0.0000 0.0000 0.0000 -75994.4288 0.0000 -75994.4288 -75994.4288 0.0000 -4377.2424 -4362.9803 329585.6008 -4377.2424 -4362.9803 LINE MINIMIZER BRACKET: DX 0.000621716 1.24343e-05 DU -2.78776 0.00328828 DUDX -8525.23 -217.69 -50.9636 PRESSURE: 1642 -4464.49 -124.477 -78.5532 -124.477 -4532.04 38.4425 -78.5532 38.4425 -4134.37 GPRESSURE: 1642 -4451.17 -124.003 -85.7054 -125.344 -4513.34 39.9602 -80.8164 36.4834 -4123.9 ENERGY: 1642 2547.3868 3607.4329 5594.8736 11.0418 -89808.9853 2053.8182 0.0000 0.0000 0.0000 -75994.4320 0.0000 -75994.4320 -75994.4320 0.0000 -4376.9661 -4362.8014 329585.6008 -4376.9661 -4362.8014 LINE MINIMIZER REDUCING GRADIENT FROM 16415.1 TO 16.4151 PRESSURE: 1643 -4449.01 -123.284 -83.2316 -123.284 -4519.26 39.0293 -83.2316 39.0293 -4121.05 GPRESSURE: 1643 -4431.64 -120.803 -88.8407 -123.123 -4497.87 41.4415 -84.0975 38.283 -4109.22 ENERGY: 1643 2546.5944 3605.8978 5594.4993 11.0279 -89817.8306 2058.3049 0.0000 0.0000 0.0000 -76001.5064 0.0000 -76001.5064 -76001.5064 0.0000 -4363.1100 -4346.2418 329585.6008 -4363.1100 -4346.2418 PRESSURE: 1644 -4437.33 -122.048 -87.7417 -122.048 -4510.12 39.623 -87.7417 39.623 -4111.73 GPRESSURE: 1644 -4412.38 -117.554 -91.8926 -120.868 -4482.6 43.0295 -87.3077 40.1781 -4095.1 ENERGY: 1644 2550.7215 3605.5454 5594.1911 11.0553 -89826.7250 2063.2471 0.0000 0.0000 0.0000 -76001.9647 0.0000 -76001.9647 -76001.9647 0.0000 -4353.0587 -4330.0282 329585.6008 -4353.0587 -4330.0282 PRESSURE: 1645 -4425.33 -119.667 -96.3714 -119.667 -4503.19 41.1215 -96.3714 41.1215 -4105.79 GPRESSURE: 1645 -4374.68 -111.142 -97.861 -116.439 -4453.17 46.8189 -93.5959 44.5707 -4069.28 ENERGY: 1645 2573.7687 3608.3815 5593.7698 11.2298 -89845.0441 2074.5572 0.0000 0.0000 0.0000 -75983.3371 0.0000 -75983.3371 -75983.3371 0.0000 -4344.7700 -4299.0427 329585.6008 -4344.7700 -4299.0427 LINE MINIMIZER BRACKET: DX 0.000626658 0.00125332 DU -0.458263 18.6275 DUDX -6003.05 4431.87 25423.5 PRESSURE: 1646 -4441.9 -122.552 -85.825 -122.552 -4513.62 39.392 -85.825 39.392 -4115.19 GPRESSURE: 1646 -4420.63 -118.921 -90.5892 -121.812 -4489.14 42.3571 -85.9376 39.3762 -4101.04 ENERGY: 1646 2548.3473 3605.5519 5594.3153 11.0385 -89822.8978 2061.0693 0.0000 0.0000 0.0000 -76002.5755 0.0000 -76002.5755 -76002.5755 0.0000 -4356.9029 -4336.9388 329585.6008 -4356.9029 -4336.9388 LINE MINIMIZER BRACKET: DX 0.000357707 0.000268951 DU -1.06911 0.610849 DUDX -6003.05 -49.9859 4431.87 PRESSURE: 1647 -4441.42 -122.506 -86.0331 -122.506 -4513.25 39.4015 -86.0331 39.4015 -4114.82 GPRESSURE: 1647 -4419.81 -118.79 -90.7343 -121.723 -4488.51 42.411 -86.0901 39.4412 -4100.45 ENERGY: 1647 2548.5439 3605.5414 5594.3023 11.0399 -89823.2898 2061.2832 0.0000 0.0000 0.0000 -76002.5790 0.0000 -76002.5790 -76002.5790 0.0000 -4356.4983 -4336.2559 329585.6008 -4356.4983 -4336.2559 LINE MINIMIZER BRACKET: DX 2.68951e-05 0.000242056 DU -0.0035169 0.614366 DUDX -49.9859 398.207 4431.87 PRESSURE: 1648 -4441.59 -122.52 -85.9668 -122.52 -4513.39 39.3985 -85.9668 39.3985 -4114.96 GPRESSURE: 1648 -4420.11 -118.836 -90.6921 -121.754 -4488.75 42.3899 -86.0445 39.4174 -4100.67 ENERGY: 1648 2548.4689 3605.5451 5594.3072 11.0394 -89823.1408 2061.2026 0.0000 0.0000 0.0000 -76002.5777 0.0000 -76002.5777 -76002.5777 0.0000 -4356.6481 -4336.5113 329585.6008 -4356.6481 -4336.5113 LINE MINIMIZER BRACKET: DX 1.01233e-05 0.000242056 DU -0.00133445 0.614366 DUDX 229.313 398.207 4431.87 PRESSURE: 1649 -4441.42 -122.506 -86.0332 -122.506 -4513.25 39.4015 -86.0332 39.4015 -4114.82 GPRESSURE: 1649 -4419.81 -118.79 -90.7343 -121.723 -4488.51 42.4109 -86.0901 39.4412 -4100.45 ENERGY: 1649 2548.5439 3605.5414 5594.3023 11.0399 -89823.2898 2061.2832 0.0000 0.0000 0.0000 -76002.5790 0.0000 -76002.5790 -76002.5790 0.0000 -4356.4983 -4336.2559 329585.6008 -4356.4983 -4336.2559 LINE MINIMIZER REDUCING GRADIENT FROM 16343.8 TO 16.3438 PRESSURE: 1650 -4455.86 -124.124 -84.1442 -124.124 -4516.35 41.4676 -84.1442 41.4676 -4113.18 GPRESSURE: 1650 -4432.88 -121.199 -86.8649 -125.659 -4493.82 42.3912 -83.7267 40.3186 -4096.79 TIMING: 1650 CPU: 240.93, 0.145972/step Wall: 240.93, 0.145972/step, 0.0952871 hours remaining, 2579.039062 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 2547.2981 3606.4301 5593.8748 11.0815 -89834.7197 2066.1241 0.0000 0.0000 0.0000 -76009.9112 0.0000 -76009.9112 -76009.9112 0.0000 -4361.7953 -4341.1612 329585.6008 -4361.7953 -4341.1612 PRESSURE: 1651 -4474.19 -125.773 -82.155 -125.773 -4523.07 43.4335 -82.155 43.4335 -4115.58 GPRESSURE: 1651 -4446.2 -123.667 -82.9456 -129.649 -4499.28 42.3349 -81.3105 41.1632 -4093.62 ENERGY: 1651 2549.8623 3608.4447 5593.5032 11.1539 -89846.2722 2071.4014 0.0000 0.0000 0.0000 -76011.9067 0.0000 -76011.9067 -76011.9067 0.0000 -4370.9478 -4346.3698 329585.6008 -4370.9478 -4346.3698 PRESSURE: 1652 -4522.44 -128.945 -77.8083 -128.945 -4547.98 47.2797 -77.8083 47.2797 -4132.2 GPRESSURE: 1652 -4473.47 -128.518 -74.8514 -137.554 -4511.22 42.3408 -76.2451 42.9723 -4088.49 ENERGY: 1652 2566.4822 3615.8602 5592.9289 11.3923 -89869.8393 2083.3360 0.0000 0.0000 0.0000 -75999.8397 0.0000 -75999.8397 -75999.8397 0.0000 -4400.8740 -4357.7281 329585.6008 -4400.8740 -4357.7281 LINE MINIMIZER BRACKET: DX 0.000609284 0.00121857 DU -1.99547 12.067 DUDX -7626 1138.89 18877.7 PRESSURE: 1653 -4471.57 -125.593 -82.4366 -125.593 -4521.97 43.146 -82.4366 43.146 -4115.05 GPRESSURE: 1653 -4444.43 -123.381 -83.4762 -129.165 -4498.55 42.3057 -81.644 41.0147 -4094 ENERGY: 1653 2549.3171 3608.1214 5593.5480 11.1428 -89844.7579 2070.6954 0.0000 0.0000 0.0000 -76011.9331 0.0000 -76011.9331 -76011.9331 0.0000 -4369.5310 -4345.6612 329585.6008 -4369.5310 -4345.6612 LINE MINIMIZER BRACKET: DX 0.000530681 7.86032e-05 DU -2.02193 0.0264595 DUDX -7626 5.12098 1138.89 LINE MINIMIZER REDUCING GRADIENT FROM 13920.9 TO 13.9209 PRESSURE: 1654 -4445.7 -125.384 -82.8252 -125.384 -4493.31 39.796 -82.8252 39.796 -4098.56 GPRESSURE: 1654 -4427.73 -123.402 -85.4046 -128.87 -4482.08 38.0459 -84.1784 37.7329 -4087.4 ENERGY: 1654 2547.1914 3607.8751 5593.1167 11.0620 -89851.9696 2073.9166 0.0000 0.0000 0.0000 -76018.8078 0.0000 -76018.8078 -76018.8078 0.0000 -4345.8573 -4332.4038 329585.6008 -4345.8573 -4332.4038 PRESSURE: 1655 -4423.28 -125.107 -83.022 -125.107 -4467.74 36.1286 -83.022 36.1286 -4085.59 GPRESSURE: 1655 -4411.43 -123.36 -87.2042 -128.511 -4465.77 33.5566 -86.5885 34.2251 -4081.29 ENERGY: 1655 2548.4589 3608.5648 5592.7402 11.0041 -89859.3708 2077.4942 0.0000 0.0000 0.0000 -76021.1087 0.0000 -76021.1087 -76021.1087 0.0000 -4325.5376 -4319.5000 329585.6008 -4325.5376 -4319.5000 PRESSURE: 1656 -4388.24 -124.692 -82.8894 -124.692 -4425.48 28.6044 -82.8894 28.6044 -4069.34 GPRESSURE: 1656 -4379.44 -123.43 -90.3874 -127.961 -4433.27 24.629 -91.0385 27.2518 -4069.69 ENERGY: 1656 2561.2016 3612.7511 5592.1511 10.9580 -89874.2668 2085.7751 0.0000 0.0000 0.0000 -76011.4299 0.0000 -76011.4299 -76011.4299 0.0000 -4294.3537 -4294.1335 329585.6008 -4294.3537 -4294.1335 LINE MINIMIZER BRACKET: DX 0.000660095 0.00132019 DU -2.30091 9.67874 DUDX -6866.25 212.45 14484.6 PRESSURE: 1657 -4425.44 -125.143 -83.0022 -125.143 -4470.22 36.4679 -83.0022 36.4679 -4086.76 GPRESSURE: 1657 -4413.12 -123.371 -87.0212 -128.553 -4467.46 33.9759 -86.345 34.5446 -4081.92 ENERGY: 1657 2548.1794 3608.4537 5592.7754 11.0089 -89858.6704 2077.1200 0.0000 0.0000 0.0000 -76021.1331 0.0000 -76021.1331 -76021.1331 0.0000 -4327.4756 -4320.8310 329585.6008 -4327.4756 -4320.8310 LINE MINIMIZER BRACKET: DX 0.000594085 6.60095e-05 DU -2.32534 0.0244324 DUDX -6866.25 -496.879 212.45 PRESSURE: 1658 -4424.83 -125.123 -83.0169 -125.123 -4469.5 36.3739 -83.0169 36.3739 -4086.41 GPRESSURE: 1658 -4412.65 -123.359 -87.0824 -128.531 -4466.96 33.8588 -86.4246 34.456 -4081.73 ENERGY: 1658 2548.2560 3608.4845 5592.7652 11.0075 -89858.8672 2077.2268 0.0000 0.0000 0.0000 -76021.1271 0.0000 -76021.1271 -76021.1271 0.0000 -4326.9125 -4320.4448 329585.6008 -4326.9125 -4320.4448 LINE MINIMIZER BRACKET: DX 0.000594085 1.89148e-05 DU -2.32534 0.00598088 DUDX -6866.25 -496.879 -293.599 PRESSURE: 1659 -4425.44 -125.143 -83.0022 -125.143 -4470.22 36.4679 -83.0022 36.4679 -4086.76 GPRESSURE: 1659 -4413.12 -123.371 -87.0212 -128.553 -4467.46 33.9759 -86.345 34.5446 -4081.92 ENERGY: 1659 2548.1794 3608.4537 5592.7754 11.0089 -89858.6704 2077.1200 0.0000 0.0000 0.0000 -76021.1331 0.0000 -76021.1331 -76021.1331 0.0000 -4327.4756 -4320.8310 329585.6008 -4327.4756 -4320.8310 LDB: ============= START OF LOAD BALANCING ============== 266.628 LDB: ============== END OF LOAD BALANCING =============== 266.628 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 266.629 LINE MINIMIZER REDUCING GRADIENT FROM 13304.7 TO 13.3047 PRESSURE: 1660 -4425.46 -125.8 -82.2219 -125.8 -4466.87 36.9923 -82.2219 36.9923 -4065.05 GPRESSURE: 1660 -4423.14 -122.931 -86.1889 -127.604 -4471.17 38.1399 -85.5942 38.3712 -4069.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2545.6592 3610.0388 5592.3599 10.8633 -89866.5317 2080.1486 0.0000 0.0000 0.0000 -76027.4618 0.0000 -76027.4618 -76027.4618 0.0000 -4319.1277 -4321.1224 329585.6008 -4319.1277 -4321.1224 PRESSURE: 1661 -4428.66 -126.364 -81.4369 -126.364 -4466.64 37.3492 -81.4369 37.3492 -4046.49 GPRESSURE: 1661 -4433.6 -122.405 -85.3631 -126.559 -4475.3 42.2374 -84.8719 42.1414 -4056.54 ENERGY: 1661 2547.0257 3612.6366 5591.9874 10.7482 -89874.5016 2083.5058 0.0000 0.0000 0.0000 -76028.5980 0.0000 -76028.5980 -76028.5980 0.0000 -4313.9319 -4321.8155 329585.6008 -4313.9319 -4321.8155 PRESSURE: 1662 -4444.65 -127.351 -79.7052 -127.351 -4474.9 37.8455 -79.7052 37.8455 -4018.84 GPRESSURE: 1662 -4455.83 -121.201 -83.54 -124.303 -4484.14 50.5123 -83.2977 49.7847 -4032.57 ENERGY: 1662 2561.4238 3620.8741 5591.3709 10.6070 -89890.6373 2091.2597 0.0000 0.0000 0.0000 -76015.1017 0.0000 -76015.1017 -76015.1017 0.0000 -4312.7978 -4324.1811 329585.6008 -4312.7978 -4324.1811 LINE MINIMIZER BRACKET: DX 0.000674305 0.00134861 DU -1.13617 13.4963 DUDX -5572.91 2174.66 17757.1 PRESSURE: 1663 -4427.46 -126.202 -81.7038 -126.202 -4466.39 37.2242 -81.7038 37.2242 -4051.36 GPRESSURE: 1663 -4430.63 -122.552 -85.6424 -126.85 -4474.09 41.0446 -85.1168 41.0465 -4059.99 ENERGY: 1663 2546.2476 3611.8022 5592.0880 10.7776 -89872.2389 2082.5261 0.0000 0.0000 0.0000 -76028.7975 0.0000 -76028.7975 -76028.7975 0.0000 -4315.0698 -4321.5738 329585.6008 -4315.0698 -4321.5738 LINE MINIMIZER BRACKET: DX 0.00048434 0.000189965 DU -1.33562 0.199452 DUDX -5572.91 -10.0091 2174.66 LINE MINIMIZER REDUCING GRADIENT FROM 15262.4 TO 15.2624 PRESSURE: 1664 -4410.89 -121.758 -81.9732 -121.758 -4454.84 37.1131 -81.9732 37.1131 -4051.57 GPRESSURE: 1664 -4417.58 -118.197 -82.4311 -122.136 -4461.48 41.235 -82.3066 41.9931 -4060 ENERGY: 1664 2544.7999 3612.5221 5591.6231 10.7090 -89881.1384 2086.0234 0.0000 0.0000 0.0000 -76035.4610 0.0000 -76035.4610 -76035.4610 0.0000 -4305.7673 -4313.0229 329585.6008 -4305.7673 -4313.0229 PRESSURE: 1665 -4397.99 -117.408 -82.1497 -117.408 -4446.74 37.0871 -82.1497 37.0871 -4055.43 GPRESSURE: 1665 -4404.93 -113.923 -79.1324 -117.499 -4449.13 41.5798 -79.4116 43.1097 -4060.45 ENERGY: 1665 2547.1865 3614.2954 5591.2002 10.6652 -89890.1395 2089.9010 0.0000 0.0000 0.0000 -76036.8912 0.0000 -76036.8912 -76036.8912 0.0000 -4300.0544 -4304.8347 329585.6008 -4300.0544 -4304.8347 PRESSURE: 1666 -4383.24 -108.88 -82.0972 -108.88 -4440.79 37.1662 -82.0972 37.1662 -4074.04 GPRESSURE: 1666 -4380.77 -105.477 -72.1518 -108.348 -4425.07 42.6395 -73.2432 45.748 -4062.61 ENERGY: 1666 2563.5210 3621.0040 5590.4807 10.6527 -89908.4638 2098.8698 0.0000 0.0000 0.0000 -76023.9355 0.0000 -76023.9355 -76023.9355 0.0000 -4299.3572 -4289.4808 329585.6008 -4299.3572 -4289.4808 LINE MINIMIZER BRACKET: DX 0.000610619 0.00122124 DU -1.43016 12.9557 DUDX -6689.24 1926.81 19347.9 PRESSURE: 1667 -4400.58 -118.386 -82.1036 -118.386 -4448.34 37.1055 -82.1036 37.1055 -4054.21 GPRESSURE: 1667 -4407.75 -114.884 -79.8701 -118.542 -4451.96 41.5113 -80.0572 42.8622 -4060.28 ENERGY: 1667 2546.3123 3613.8032 5591.2920 10.6729 -89888.1085 2088.9918 0.0000 0.0000 0.0000 -76037.0364 0.0000 -76037.0364 -76037.0364 0.0000 -4301.0417 -4306.6640 329585.6008 -4301.0417 -4306.6640 LINE MINIMIZER BRACKET: DX 0.000472816 0.000137803 DU -1.5754 0.145237 DUDX -6689.24 -22.0159 1926.81 PRESSURE: 1668 -4400.31 -118.285 -82.1085 -118.285 -4448.16 37.1053 -82.1085 37.1053 -4054.33 GPRESSURE: 1668 -4407.47 -114.785 -79.7959 -118.434 -4451.67 41.5194 -79.9926 42.8887 -4060.31 ENERGY: 1668 2546.3909 3613.8500 5591.2827 10.6721 -89888.3135 2089.0818 0.0000 0.0000 0.0000 -76037.0361 0.0000 -76037.0361 -76037.0361 0.0000 -4300.9373 -4306.4826 329585.6008 -4300.9373 -4306.4826 LINE MINIMIZER BRACKET: DX 0.000472816 1.37803e-05 DU -1.5754 0.000357962 DUDX -6689.24 -22.0159 172.822 PRESSURE: 1669 -4400.52 -118.367 -82.1029 -118.367 -4448.3 37.1051 -82.1029 37.1051 -4054.24 GPRESSURE: 1669 -4407.68 -114.865 -79.8513 -118.521 -4451.9 41.513 -80.0405 42.8681 -4060.28 ENERGY: 1669 2546.3301 3613.8139 5591.2899 10.6727 -89888.1558 2089.0124 0.0000 0.0000 0.0000 -76037.0368 0.0000 -76037.0368 -76037.0368 0.0000 -4301.0179 -4306.6226 329585.6008 -4301.0179 -4306.6226 LINE MINIMIZER BRACKET: DX 3.16077e-06 1.06195e-05 DU -0.000403379 0.000761341 DUDX -22.0159 22.6601 172.822 PRESSURE: 1670 -4400.53 -118.369 -82.1028 -118.369 -4448.3 37.1052 -82.1028 37.1052 -4054.23 GPRESSURE: 1670 -4407.69 -114.867 -79.853 -118.523 -4451.91 41.5128 -80.042 42.8675 -4060.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2546.3284 3613.8128 5591.2901 10.6727 -89888.1511 2089.0103 0.0000 0.0000 0.0000 -76037.0368 0.0000 -76037.0368 -76037.0368 0.0000 -4301.0203 -4306.6268 329585.6008 -4301.0203 -4306.6268 LINE MINIMIZER BRACKET: DX 3.16077e-07 1.06195e-05 DU -1.67652e-05 0.000761341 DUDX 18.1929 22.6601 172.822 PRESSURE: 1671 -4400.52 -118.367 -82.1029 -118.367 -4448.3 37.1051 -82.1029 37.1051 -4054.24 GPRESSURE: 1671 -4407.68 -114.865 -79.8513 -118.521 -4451.9 41.513 -80.0405 42.8681 -4060.28 ENERGY: 1671 2546.3301 3613.8139 5591.2899 10.6727 -89888.1558 2089.0124 0.0000 0.0000 0.0000 -76037.0368 0.0000 -76037.0368 -76037.0368 0.0000 -4301.0179 -4306.6226 329585.6008 -4301.0179 -4306.6226 LINE MINIMIZER REDUCING GRADIENT FROM 15400.5 TO 15.4005 PRESSURE: 1672 -4413.02 -121.081 -82.4457 -121.081 -4455.71 34.947 -82.4457 34.947 -4062.87 GPRESSURE: 1672 -4417.76 -120.234 -80.0213 -122.435 -4455.49 35.6732 -80.3081 38.2998 -4066.09 ENERGY: 1672 2546.3408 3614.4283 5590.8588 10.6059 -89898.5862 2092.6740 0.0000 0.0000 0.0000 -76043.6784 0.0000 -76043.6784 -76043.6784 0.0000 -4310.5327 -4313.1107 329585.6008 -4310.5327 -4313.1107 PRESSURE: 1673 -4429.33 -123.875 -82.5573 -123.875 -4466.83 32.645 -82.5573 32.645 -4075.09 GPRESSURE: 1673 -4428.28 -125.689 -80.0181 -126.437 -4459.49 29.811 -80.387 33.7267 -4072.12 ENERGY: 1673 2550.2024 3615.9618 5590.4787 10.5705 -89909.1504 2096.7284 0.0000 0.0000 0.0000 -76045.2087 0.0000 -76045.2087 -76045.2087 0.0000 -4323.7507 -4319.9619 329585.6008 -4323.7507 -4319.9619 PRESSURE: 1674 -4472.76 -129.576 -82.6435 -129.576 -4500.09 27.6423 -82.6435 27.6423 -4110.55 GPRESSURE: 1674 -4450.04 -136.731 -80.0209 -134.554 -4468.6 18.028 -80.5676 24.5654 -4085.1 ENERGY: 1674 2569.5130 3621.7887 5589.8712 10.5923 -89930.5981 2106.0897 0.0000 0.0000 0.0000 -76032.7432 0.0000 -76032.7432 -76032.7432 0.0000 -4361.1362 -4334.5771 329585.6008 -4361.1362 -4334.5771 LINE MINIMIZER BRACKET: DX 0.000603105 0.00120621 DU -1.53027 12.4655 DUDX -6845.38 1743.89 19084.1 PRESSURE: 1675 -4425.71 -123.293 -82.5028 -123.293 -4464.26 33.1207 -82.5028 33.1207 -4072.31 GPRESSURE: 1675 -4426.11 -124.565 -79.9849 -125.611 -4458.64 31.0038 -80.3362 34.6538 -4070.87 ENERGY: 1675 2549.1034 3615.5749 5590.5519 10.5752 -89906.9911 2095.8700 0.0000 0.0000 0.0000 -76045.3157 0.0000 -76045.3157 -76045.3157 0.0000 -4320.7626 -4318.5399 329585.6008 -4320.7626 -4318.5399 LINE MINIMIZER BRACKET: DX 0.000480272 0.000122833 DU -1.63731 0.107046 DUDX -6845.38 -9.07025 1743.89 LINE MINIMIZER REDUCING GRADIENT FROM 14890 TO 14.89 PRESSURE: 1676 -4425.38 -117.815 -84.5224 -117.815 -4460.6 35.9499 -84.5224 35.9499 -4074.89 GPRESSURE: 1676 -4424.03 -120.929 -85.8849 -120.279 -4452.59 35.1067 -84.8405 37.9066 -4070.52 ENERGY: 1676 2547.8464 3614.3455 5590.0751 10.5925 -89913.9464 2099.1337 0.0000 0.0000 0.0000 -76051.9532 0.0000 -76051.9532 -76051.9532 0.0000 -4320.2887 -4315.7141 329585.6008 -4320.2887 -4315.7141 PRESSURE: 1677 -4428.43 -112.334 -86.2875 -112.334 -4460.27 38.6489 -86.2875 38.6489 -4081.02 GPRESSURE: 1677 -4422.13 -117.292 -91.5812 -114.941 -4446.66 39.1415 -89.1363 41.0942 -4070.46 ENERGY: 1677 2550.3035 3613.9880 5589.6432 10.6368 -89920.9025 2102.7791 0.0000 0.0000 0.0000 -76053.5520 0.0000 -76053.5520 -76053.5520 0.0000 -4323.2414 -4313.0821 329585.6008 -4323.2414 -4313.0821 PRESSURE: 1678 -4444.9 -101.44 -89.6651 -101.44 -4469.89 43.7871 -89.6651 43.7871 -4104.16 GPRESSURE: 1678 -4419.03 -110.047 -102.946 -104.293 -4435.35 47.1294 -97.7446 47.4114 -4071.49 ENERGY: 1678 2566.3799 3615.8838 5588.9142 10.8057 -89935.0626 2111.2796 0.0000 0.0000 0.0000 -76041.7993 0.0000 -76041.7993 -76041.7993 0.0000 -4339.6518 -4308.6238 329585.6008 -4339.6518 -4308.6238 LINE MINIMIZER BRACKET: DX 0.000607348 0.0012147 DU -1.59881 11.7527 DUDX -6722.76 1467.68 17964.9 PRESSURE: 1679 -4427.62 -113.285 -86.0066 -113.285 -4460.05 38.1551 -86.0066 38.1551 -4079.64 GPRESSURE: 1679 -4422.44 -117.912 -90.5902 -115.87 -4447.68 38.4067 -88.4005 40.5088 -4070.43 ENERGY: 1679 2549.5907 3613.9880 5589.7172 10.6269 -89919.6356 2102.0979 0.0000 0.0000 0.0000 -76053.6149 0.0000 -76053.6149 -76053.6149 0.0000 -4322.4364 -4313.5142 329585.6008 -4322.4364 -4313.5142 LDB: ============= START OF LOAD BALANCING ============== 269.463 LDB: Largest compute 29 load 0.112623 is 4.6% of average load 2.436703 LDB: Average compute 0.012539 is 0.5% of average load 2.436703 LDB: TIME 269.466 LOAD: AVG 2.4367 MAX 2.46421 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2579.21 MB LDB: TIME 269.47 LOAD: AVG 2.4367 MAX 2.46421 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2579.21 MB LDB: TIME 269.473 LOAD: AVG 2.4367 MAX 2.46421 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2579.21 MB LDB: ============== END OF LOAD BALANCING =============== 269.474 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 269.474 LINE MINIMIZER BRACKET: DX 0.000498644 0.000108703 DU -1.66174 0.062933 DUDX -6722.76 -0.648981 1467.68 LINE MINIMIZER REDUCING GRADIENT FROM 13926.6 TO 13.9266 PRESSURE: 1680 -4433.38 -116.848 -86.0558 -116.848 -4464.66 33.4179 -86.0558 33.4179 -4080.96 GPRESSURE: 1680 -4427.08 -119.651 -89.8314 -117.531 -4452.31 36.7376 -86.5009 38.639 -4071.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2547.1076 3612.1893 5589.3380 10.6881 -89924.6402 2105.4820 0.0000 0.0000 0.0000 -76059.8352 0.0000 -76059.8352 -76059.8352 0.0000 -4326.3314 -4317.1210 329585.6008 -4326.3314 -4317.1210 PRESSURE: 1681 -4442.38 -120.493 -86.1853 -120.493 -4472.57 28.7344 -86.1853 28.7344 -4085.77 GPRESSURE: 1681 -4431.94 -121.433 -89.1518 -119.253 -4457.19 35.1797 -84.7132 36.9056 -4074.03 ENERGY: 1681 2548.1348 3611.3808 5589.0201 10.7860 -89929.6980 2109.1877 0.0000 0.0000 0.0000 -76061.1887 0.0000 -76061.1887 -76061.1887 0.0000 -4333.5761 -4321.0516 329585.6008 -4333.5761 -4321.0516 PRESSURE: 1682 -4470.24 -127.77 -86.662 -127.77 -4498.05 19.6766 -86.662 19.6766 -4105.88 GPRESSURE: 1682 -4442.42 -124.914 -88.0395 -122.599 -4467.38 32.5824 -81.434 33.955 -4079.6 ENERGY: 1682 2560.7415 3612.7319 5588.5708 11.0925 -89939.9622 2117.6097 0.0000 0.0000 0.0000 -76049.2158 0.0000 -76049.2158 -76049.2158 0.0000 -4358.0600 -4329.7990 329585.6008 -4358.0600 -4329.7990 LINE MINIMIZER BRACKET: DX 0.000620117 0.00124023 DU -1.35349 11.9729 DUDX -6083.23 1779.25 17600.8 PRESSURE: 1683 -4440.08 -119.658 -86.1381 -119.658 -4470.5 29.7883 -86.1381 29.7883 -4084.41 GPRESSURE: 1683 -4430.83 -121.018 -89.2845 -118.853 -4456.07 35.5256 -85.0922 37.2914 -4073.55 ENERGY: 1683 2547.5984 3611.4762 5589.0861 10.7609 -89928.5630 2108.3270 0.0000 0.0000 0.0000 -76061.3145 0.0000 -76061.3145 -76061.3145 0.0000 -4331.6645 -4320.1471 329585.6008 -4331.6645 -4320.1471 LINE MINIMIZER BRACKET: DX 0.000480872 0.000139245 DU -1.4793 0.125812 DUDX -6083.23 12.0473 1779.25 LINE MINIMIZER REDUCING GRADIENT FROM 12653.9 TO 12.6539 PRESSURE: 1684 -4439.96 -120.606 -89.4217 -120.606 -4465.78 29.5206 -89.4217 29.5206 -4083.55 GPRESSURE: 1684 -4429.91 -121.417 -90.3149 -119.36 -4452.45 34.7625 -87.0789 37.3273 -4075.62 ENERGY: 1684 2547.6277 3609.2818 5588.7938 10.8566 -89934.1227 2110.2395 0.0000 0.0000 0.0000 -76067.3233 0.0000 -76067.3233 -76067.3233 0.0000 -4329.7631 -4319.3303 329585.6008 -4329.7631 -4319.3303 PRESSURE: 1685 -4442.61 -121.609 -92.7504 -121.609 -4464.01 29.215 -92.7504 29.215 -4085.91 GPRESSURE: 1685 -4429.05 -121.871 -91.4211 -119.908 -4449.01 34.0065 -89.1445 37.3581 -4078.22 ENERGY: 1685 2550.8034 3607.9774 5588.5427 10.9727 -89939.6880 2112.4366 0.0000 0.0000 0.0000 -76068.9551 0.0000 -76068.9551 -76068.9551 0.0000 -4330.8430 -4318.7623 329585.6008 -4330.8430 -4318.7623 PRESSURE: 1686 -4456.77 -123.403 -99.3317 -123.403 -4469.5 28.3561 -99.3317 28.3561 -4099.77 GPRESSURE: 1686 -4428.04 -122.554 -93.6577 -120.788 -4442.8 32.3241 -93.334 37.2863 -4084.51 ENERGY: 1686 2566.6197 3608.0369 5588.1628 11.2649 -89950.9257 2117.7225 0.0000 0.0000 0.0000 -76059.1188 0.0000 -76059.1188 -76059.1188 0.0000 -4342.0153 -4318.4505 329585.6008 -4342.0153 -4318.4505 LINE MINIMIZER BRACKET: DX 0.000641309 0.00128262 DU -1.63175 9.83629 DUDX -5904.43 861.026 14468 PRESSURE: 1687 -4442.12 -121.49 -92.2915 -121.49 -4464.04 29.2454 -92.2915 29.2454 -4085.45 GPRESSURE: 1687 -4429.17 -121.819 -91.2416 -119.847 -4449.4 34.0927 -88.8459 37.3435 -4077.88 ENERGY: 1687 2550.2280 3608.0932 5588.5722 10.9569 -89938.9808 2112.1429 0.0000 0.0000 0.0000 -76068.9876 0.0000 -76068.9876 -76068.9876 0.0000 -4330.5383 -4318.8175 329585.6008 -4330.5383 -4318.8175 LINE MINIMIZER BRACKET: DX 0.000560235 8.10738e-05 DU -1.6643 0.0325436 DUDX -5904.43 4.82527 861.026 LINE MINIMIZER REDUCING GRADIENT FROM 14523.1 TO 14.5231 PRESSURE: 1688 -4431.12 -116.275 -94.1986 -116.275 -4461.76 30.8904 -94.1986 30.8904 -4083.01 GPRESSURE: 1688 -4417.95 -118.439 -93.7161 -116.091 -4447.58 34.4194 -91.532 38.3181 -4072.93 ENERGY: 1688 2550.8471 3606.3101 5588.2563 11.0405 -89945.5446 2113.7091 0.0000 0.0000 0.0000 -76075.3815 0.0000 -76075.3815 -76075.3815 0.0000 -4325.2960 -4312.8203 329585.6008 -4325.2960 -4312.8203 PRESSURE: 1689 -4423.31 -110.916 -96.0005 -110.916 -4462.72 32.483 -96.0005 32.483 -4084.02 GPRESSURE: 1689 -4406.82 -114.947 -96.1619 -112.223 -4445.84 34.7548 -94.1956 39.3183 -4068.39 ENERGY: 1689 2554.7001 3605.3825 5587.9793 11.1438 -89952.1020 2115.6002 0.0000 0.0000 0.0000 -76077.2960 0.0000 -76077.2960 -76077.2960 0.0000 -4323.3496 -4307.0140 329585.6008 -4323.3496 -4307.0140 PRESSURE: 1690 -4417.65 -100.301 -99.3519 -100.301 -4474.94 35.351 -99.3519 35.351 -4096.64 GPRESSURE: 1690 -4385.22 -108.122 -100.994 -104.647 -4443.16 35.2704 -99.5009 41.2133 -4060.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2572.1420 3606.0920 5587.5410 11.4103 -89965.5857 2120.4156 0.0000 0.0000 0.0000 -76067.9848 0.0000 -76067.9848 -76067.9848 0.0000 -4329.7433 -4296.3771 329585.6008 -4329.7433 -4296.3771 LINE MINIMIZER BRACKET: DX 0.000591189 0.00118238 DU -1.91454 9.31126 DUDX -7072.43 406.417 15493.7 PRESSURE: 1691 -4423.98 -111.455 -95.8272 -111.455 -4462.46 32.3412 -95.8272 32.3412 -4083.8 GPRESSURE: 1691 -4407.96 -115.297 -95.9208 -112.613 -4445.98 34.7362 -93.9323 39.2323 -4068.86 ENERGY: 1691 2554.1691 3605.4368 5588.0052 11.1326 -89951.4577 2115.3961 0.0000 0.0000 0.0000 -76077.3178 0.0000 -76077.3178 -76077.3178 0.0000 -4323.4094 -4307.5998 329585.6008 -4323.4094 -4307.5998 LINE MINIMIZER BRACKET: DX 0.00053207 5.91189e-05 DU -1.93637 0.0218303 DUDX -7072.43 -343.078 406.417 PRESSURE: 1692 -4423.81 -111.328 -95.8712 -111.328 -4462.53 32.3846 -95.8712 32.3846 -4083.84 GPRESSURE: 1692 -4407.69 -115.215 -95.9806 -112.522 -4445.96 34.7499 -93.998 39.2618 -4068.74 ENERGY: 1692 2554.2940 3605.4230 5587.9990 11.1353 -89951.6148 2115.4449 0.0000 0.0000 0.0000 -76077.3187 0.0000 -76077.3187 -76077.3187 0.0000 -4323.3944 -4307.4616 329585.6008 -4323.3944 -4307.4616 LINE MINIMIZER BRACKET: DX 1.42364e-05 4.48824e-05 DU -0.000817872 0.0226482 DUDX -343.078 -162.695 406.417 PRESSURE: 1693 -4423.76 -111.277 -95.8815 -111.277 -4462.56 32.3951 -95.8815 32.3951 -4083.88 GPRESSURE: 1693 -4407.59 -115.182 -95.997 -112.485 -4445.96 34.7489 -94.0159 39.2667 -4068.71 ENERGY: 1693 2554.3425 3605.4178 5587.9965 11.1363 -89951.6857 2115.4638 0.0000 0.0000 0.0000 -76077.3288 0.0000 -76077.3288 -76077.3288 0.0000 -4323.4014 -4307.4205 329585.6008 -4323.4014 -4307.4205 LINE MINIMIZER BRACKET: DX 5.47135e-06 3.94111e-05 DU -0.0101516 0.0327998 DUDX -162.695 -93.3719 406.417 PRESSURE: 1694 -4423.73 -111.239 -95.8858 -111.239 -4462.58 32.3925 -95.8858 32.3925 -4083.9 GPRESSURE: 1694 -4407.53 -115.157 -96.0058 -112.457 -4445.94 34.7386 -94.0261 39.2604 -4068.69 ENERGY: 1694 2554.3776 3605.4141 5587.9948 11.1371 -89951.7315 2115.4773 0.0000 0.0000 0.0000 -76077.3306 0.0000 -76077.3306 -76077.3306 0.0000 -4323.4004 -4307.3843 329585.6008 -4323.4004 -4307.3843 LINE MINIMIZER BRACKET: DX 3.94111e-06 3.547e-05 DU -0.00177306 0.0345729 DUDX -93.3719 -43.4308 406.417 PRESSURE: 1695 -4423.68 -111.201 -95.9013 -111.201 -4462.58 32.3925 -95.9013 32.3925 -4083.91 GPRESSURE: 1695 -4407.45 -115.131 -96.0251 -112.428 -4445.93 34.7313 -94.047 39.2571 -4068.66 ENERGY: 1695 2554.4093 3605.4108 5587.9932 11.1377 -89951.7658 2115.4896 0.0000 0.0000 0.0000 -76077.3251 0.0000 -76077.3251 -76077.3251 0.0000 -4323.3916 -4307.3441 329585.6008 -4323.3916 -4307.3441 LINE MINIMIZER BRACKET: DX 3.94111e-06 3.547e-06 DU -0.00177306 0.00546212 DUDX -93.3719 -43.4308 1.55644 LINE MINIMIZER REDUCING GRADIENT FROM 14144.8 TO 14.1448 PRESSURE: 1696 -4432.73 -115.873 -91.9616 -115.873 -4460.3 30.0067 -91.9616 30.0067 -4074.8 GPRESSURE: 1696 -4419.34 -118.734 -93.07 -117.472 -4447.33 32.4622 -90.9677 36.9475 -4063.48 ENERGY: 1696 2553.2441 3605.0858 5587.6791 11.0426 -89957.7510 2116.9964 0.0000 0.0000 0.0000 -76083.7028 0.0000 -76083.7028 -76083.7028 0.0000 -4322.6096 -4310.0477 329585.6008 -4322.6096 -4310.0477 PRESSURE: 1697 -4445.06 -120.497 -87.9115 -120.497 -4461.3 27.5795 -87.9115 27.5795 -4068.89 GPRESSURE: 1697 -4431.48 -122.3 -90.0437 -122.491 -4448.9 30.1813 -87.8393 34.638 -4058.53 ENERGY: 1697 2555.0349 3605.5856 5587.4047 10.9698 -89963.8050 2118.8365 0.0000 0.0000 0.0000 -76085.9736 0.0000 -76085.9736 -76085.9736 0.0000 -4325.0829 -4312.9717 329585.6008 -4325.0829 -4312.9717 PRESSURE: 1698 -4479.64 -129.805 -79.7005 -129.805 -4473.07 22.7971 -79.7005 22.7971 -4066.37 GPRESSURE: 1698 -4456.61 -129.519 -84.0243 -132.639 -4452.48 25.7497 -81.6311 30.254 -4049.06 ENERGY: 1698 2567.4908 3609.0662 5586.9736 10.8904 -89976.0922 2123.5875 0.0000 0.0000 0.0000 -76078.0837 0.0000 -76078.0837 -76078.0837 0.0000 -4339.6945 -4319.3828 329585.6008 -4339.6945 -4319.3828 LINE MINIMIZER BRACKET: DX 0.000594605 0.00118921 DU -2.27078 7.88993 DUDX -7251.2 -333.975 13622.4 PRESSURE: 1699 -4447.92 -121.471 -87.0732 -121.471 -4461.84 27.0812 -87.0732 27.0812 -4068.04 GPRESSURE: 1699 -4433.94 -123.063 -89.4159 -123.546 -4449.18 29.7158 -87.1931 34.1702 -4057.52 ENERGY: 1699 2555.7477 3605.7846 5587.3545 10.9579 -89964.9942 2119.2459 0.0000 0.0000 0.0000 -76085.9035 0.0000 -76085.9035 -76085.9035 0.0000 -4325.9317 -4313.5472 329585.6008 -4325.9317 -4313.5472 LINE MINIMIZER BRACKET: DX 0.000594605 0.000118921 DU -2.27078 0.0700843 DUDX -7251.2 -333.975 1053.71 PRESSURE: 1700 -4445.58 -120.665 -87.7693 -120.665 -4461.39 27.4928 -87.7693 27.4928 -4068.73 GPRESSURE: 1700 -4431.94 -122.429 -89.9397 -122.674 -4448.96 30.1001 -87.7315 34.5563 -4058.35 TIMING: 1700 CPU: 248.13, 0.144002/step Wall: 248.13, 0.144002/step, 0.0920015 hours remaining, 2579.285156 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 2555.1550 3605.6191 5587.3955 10.9676 -89964.0258 2118.9095 0.0000 0.0000 0.0000 -76085.9791 0.0000 -76085.9791 -76085.9791 0.0000 -4325.2338 -4313.0821 329585.6008 -4325.2338 -4313.0821 LINE MINIMIZER BRACKET: DX 2.15077e-05 9.74132e-05 DU -0.00549497 0.0755792 DUDX -333.975 -83.0014 1053.71 PRESSURE: 1701 -4445.82 -120.748 -87.6953 -120.748 -4461.41 27.4518 -87.6953 27.4518 -4068.66 GPRESSURE: 1701 -4432.14 -122.495 -89.8835 -122.764 -4448.96 30.0618 -87.673 34.518 -4058.28 ENERGY: 1701 2555.2107 3605.6347 5587.3914 10.9666 -89964.1217 2118.9427 0.0000 0.0000 0.0000 -76085.9756 0.0000 -76085.9756 -76085.9756 0.0000 -4325.2987 -4313.1273 329585.6008 -4325.2987 -4313.1273 LINE MINIMIZER BRACKET: DX 2.15077e-05 9.74132e-06 DU -0.00549497 0.00343387 DUDX -333.975 -83.0014 30.6614 PRESSURE: 1702 -4445.61 -120.673 -87.7625 -120.673 -4461.39 27.49 -87.7625 27.49 -4068.72 GPRESSURE: 1702 -4431.96 -122.435 -89.9349 -122.683 -4448.96 30.0974 -87.7262 34.554 -4058.34 ENERGY: 1702 2555.1606 3605.6207 5587.3951 10.9675 -89964.0343 2118.9128 0.0000 0.0000 0.0000 -76085.9777 0.0000 -76085.9777 -76085.9777 0.0000 -4325.2390 -4313.0854 329585.6008 -4325.2390 -4313.0854 LINE MINIMIZER BRACKET: DX 2.15077e-05 9.74132e-07 DU -0.00549497 0.00136505 DUDX -333.975 -83.0014 -71.6105 PRESSURE: 1703 -4445.58 -120.665 -87.7693 -120.665 -4461.39 27.4928 -87.7693 27.4928 -4068.73 GPRESSURE: 1703 -4431.94 -122.429 -89.9397 -122.674 -4448.96 30.1001 -87.7314 34.5563 -4058.35 ENERGY: 1703 2555.1550 3605.6191 5587.3955 10.9676 -89964.0258 2118.9095 0.0000 0.0000 0.0000 -76085.9791 0.0000 -76085.9791 -76085.9791 0.0000 -4325.2338 -4313.0821 329585.6008 -4325.2338 -4313.0821 LINE MINIMIZER REDUCING GRADIENT FROM 13169.6 TO 13.1696 PRESSURE: 1704 -4417.52 -117.307 -93.3368 -117.307 -4440.29 27.7906 -93.3368 27.7906 -4057.54 GPRESSURE: 1704 -4410.05 -117.633 -94.8252 -118.896 -4434.34 30.1847 -92.6007 34.2062 -4054.09 ENERGY: 1704 2552.3458 3605.0094 5587.0383 10.7906 -89967.0135 2120.2438 0.0000 0.0000 0.0000 -76091.5856 0.0000 -76091.5856 -76091.5856 0.0000 -4305.1167 -4299.4952 329585.6008 -4305.1167 -4299.4952 PRESSURE: 1705 -4393.01 -113.808 -98.8736 -113.808 -4422.65 28.1682 -98.8736 28.1682 -4049.45 GPRESSURE: 1705 -4388.9 -112.745 -99.7387 -115.017 -4420.41 30.3573 -97.5043 33.9465 -4050.26 ENERGY: 1705 2553.0107 3605.2501 5586.7165 10.6335 -89970.3105 2121.9120 0.0000 0.0000 0.0000 -76092.7877 0.0000 -76092.7877 -76092.7877 0.0000 -4288.3690 -4286.5240 329585.6008 -4288.3690 -4286.5240 PRESSURE: 1706 -4353.08 -107.017 -109.758 -107.017 -4396.07 29.2255 -109.758 29.2255 -4041.77 GPRESSURE: 1706 -4347.28 -103.277 -109.569 -107.569 -4392.87 30.9895 -107.289 33.778 -4043.1 ENERGY: 1706 2564.7710 3608.2860 5586.1797 10.3791 -89976.7525 2126.3275 0.0000 0.0000 0.0000 -76080.8092 0.0000 -76080.8092 -76080.8092 0.0000 -4263.6405 -4261.0837 329585.6008 -4263.6405 -4261.0837 LINE MINIMIZER BRACKET: DX 0.00061074 0.00122148 DU -1.20213 11.9786 DUDX -5567.59 2060.33 17440.5 PRESSURE: 1707 -4399.01 -114.695 -97.4954 -114.695 -4426.84 28.0553 -97.4954 28.0553 -4051.22 GPRESSURE: 1707 -4394.31 -113.981 -98.5136 -115.999 -4423.93 30.2982 -96.2816 33.9949 -4051.19 ENERGY: 1707 2552.5101 3605.1076 5586.7954 10.6717 -89969.4600 2121.4527 0.0000 0.0000 0.0000 -76092.9226 0.0000 -76092.9226 -76092.9226 0.0000 -4292.3578 -4289.8107 329585.6008 -4292.3578 -4289.8107 LINE MINIMIZER BRACKET: DX 0.000454567 0.000156173 DU -1.33697 0.134843 DUDX -5567.59 106.626 2060.33 PRESSURE: 1708 -4400.75 -114.986 -97.0788 -114.986 -4428.11 28.0377 -97.0788 28.0377 -4051.78 GPRESSURE: 1708 -4395.85 -114.375 -98.1425 -116.316 -4424.96 30.2956 -95.9124 34.0244 -4051.48 ENERGY: 1708 2552.4070 3605.0765 5586.8188 10.6831 -89969.2063 2121.3233 0.0000 0.0000 0.0000 -76092.8975 0.0000 -76092.8975 -76092.8975 0.0000 -4293.5484 -4290.7626 329585.6008 -4293.5484 -4290.7626 LINE MINIMIZER BRACKET: DX 4.54567e-05 0.000156173 DU -0.0250395 0.134843 DUDX -461.507 106.626 2060.33 PRESSURE: 1709 -4399.19 -114.733 -97.4604 -114.733 -4426.97 28.0502 -97.4604 28.0502 -4051.28 GPRESSURE: 1709 -4394.47 -114.03 -98.4833 -116.041 -4424.03 30.2946 -96.2513 33.9946 -4051.23 ENERGY: 1709 2552.4989 3605.1042 5586.7977 10.6729 -89969.4375 2121.4397 0.0000 0.0000 0.0000 -76092.9241 0.0000 -76092.9241 -76092.9241 0.0000 -4292.4795 -4289.9091 329585.6008 -4292.4795 -4289.9091 LINE MINIMIZER BRACKET: DX 4.09111e-05 4.54567e-06 DU -0.0265825 0.00154301 DUDX -461.507 49.7926 106.626 PRESSURE: 1710 -4399.35 -114.762 -97.4201 -114.762 -4427.08 28.043 -97.4201 28.043 -4051.33 GPRESSURE: 1710 -4394.61 -114.068 -98.4466 -116.072 -4424.12 30.2888 -96.2157 33.9909 -4051.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2552.4890 3605.1013 5586.7998 10.6739 -89969.4138 2121.4279 0.0000 0.0000 0.0000 -76092.9218 0.0000 -76092.9218 -76092.9218 0.0000 -4292.5850 -4289.9934 329585.6008 -4292.5850 -4289.9934 LINE MINIMIZER BRACKET: DX 4.09111e-06 4.54567e-06 DU -0.00235338 0.00154301 DUDX -1.31383 49.7926 106.626 LINE MINIMIZER REDUCING GRADIENT FROM 13907.8 TO 13.9078 PRESSURE: 1711 -4412.29 -118.935 -97.9778 -118.935 -4434.26 26.9867 -97.9778 26.9867 -4061.57 GPRESSURE: 1711 -4411.94 -118.769 -99.4996 -120.961 -4434.4 28.0084 -97.2239 31.6484 -4063.36 ENERGY: 1711 2550.3153 3606.7035 5586.5035 10.4696 -89975.4973 2122.8332 0.0000 0.0000 0.0000 -76098.6723 0.0000 -76098.6723 -76098.6723 0.0000 -4302.7091 -4303.2352 329585.6008 -4302.7091 -4303.2352 PRESSURE: 1712 -4428.69 -123.209 -98.5159 -123.209 -4444.79 25.9911 -98.5159 25.9911 -4075.03 GPRESSURE: 1712 -4429.75 -123.624 -100.601 -126.012 -4445.1 25.8106 -98.2868 29.4053 -4075.82 ENERGY: 1712 2551.6418 3609.1358 5586.2428 10.2982 -89981.7705 2124.6107 0.0000 0.0000 0.0000 -76099.8413 0.0000 -76099.8413 -76099.8413 0.0000 -4316.1715 -4316.8906 329585.6008 -4316.1715 -4316.8906 PRESSURE: 1713 -4471.07 -132.038 -99.6107 -132.038 -4475.41 24.0639 -99.6107 24.0639 -4110.9 GPRESSURE: 1713 -4466.04 -133.83 -103.032 -136.548 -4467.21 21.5714 -100.636 25.1172 -4101.08 ENERGY: 1713 2564.8156 3616.4922 5585.8280 10.0533 -89994.4015 2129.3715 0.0000 0.0000 0.0000 -76087.8409 0.0000 -76087.8409 -76087.8409 0.0000 -4352.4613 -4344.7775 329585.6008 -4352.4613 -4344.7775 LINE MINIMIZER BRACKET: DX 0.000585543 0.00117109 DU -1.169 12.0004 DUDX -5915.8 2110.86 18323.9 PRESSURE: 1714 -4424.2 -122.102 -98.3828 -122.102 -4441.78 26.2735 -98.3828 26.2735 -4071.27 GPRESSURE: 1714 -4425.18 -122.363 -100.313 -124.699 -4442.33 26.3988 -98.0088 30.0046 -4072.58 ENERGY: 1714 2550.9666 3608.4315 5586.3063 10.3391 -89980.1592 2124.1173 0.0000 0.0000 0.0000 -76099.9984 0.0000 -76099.9984 -76099.9984 0.0000 -4312.4166 -4313.3642 329585.6008 -4312.4166 -4313.3642 LINE MINIMIZER BRACKET: DX 0.000435079 0.000150464 DU -1.32609 0.157093 DUDX -5915.8 44.573 2110.86 PRESSURE: 1715 -4422.94 -121.771 -98.3271 -121.771 -4440.98 26.3546 -98.3271 26.3546 -4070.26 GPRESSURE: 1715 -4423.86 -121.988 -100.215 -124.31 -4441.56 26.5685 -97.913 30.1785 -4071.69 ENERGY: 1715 2550.8145 3608.2381 5586.3252 10.3513 -89979.7110 2123.9794 0.0000 0.0000 0.0000 -76100.0026 0.0000 -76100.0026 -76100.0026 0.0000 -4311.3898 -4312.3681 329585.6008 -4311.3898 -4312.3681 LINE MINIMIZER BRACKET: DX 0.000391571 4.35079e-05 DU -1.33024 0.00415521 DUDX -5915.8 -552.493 44.573 PRESSURE: 1716 -4423.48 -121.913 -98.3604 -121.913 -4441.31 26.3254 -98.3604 26.3254 -4070.69 GPRESSURE: 1716 -4424.42 -122.15 -100.266 -124.477 -4441.88 26.5014 -97.9633 30.109 -4072.07 ENERGY: 1716 2550.8770 3608.3200 5586.3171 10.3461 -89979.9015 2124.0379 0.0000 0.0000 0.0000 -76100.0034 0.0000 -76100.0034 -76100.0034 0.0000 -4311.8247 -4312.7921 329585.6008 -4311.8247 -4312.7921 LINE MINIMIZER BRACKET: DX 1.85477e-05 2.49601e-05 DU -0.00082627 0.00498148 DUDX -552.493 -297.906 44.573 PRESSURE: 1717 -4423.7 -121.972 -98.3699 -121.972 -4441.46 26.3058 -98.3699 26.3058 -4070.86 GPRESSURE: 1717 -4424.66 -122.217 -100.282 -124.546 -4442.02 26.4668 -97.9805 30.0741 -4072.23 ENERGY: 1717 2550.9032 3608.3532 5586.3139 10.3440 -89979.9839 2124.0616 0.0000 0.0000 0.0000 -76100.0080 0.0000 -76100.0080 -76100.0080 0.0000 -4312.0075 -4312.9694 329585.6008 -4312.0075 -4312.9694 LINE MINIMIZER BRACKET: DX 7.47339e-06 1.74867e-05 DU -0.0046446 0.00962608 DUDX -297.906 -195.47 44.573 PRESSURE: 1718 -4423.77 -121.989 -98.3681 -121.989 -4441.5 26.3052 -98.3681 26.3052 -4070.92 GPRESSURE: 1718 -4424.73 -122.235 -100.283 -124.565 -4442.06 26.4615 -97.981 30.0683 -4072.28 ENERGY: 1718 2550.9113 3608.3634 5586.3129 10.3433 -89980.0083 2124.0689 0.0000 0.0000 0.0000 -76100.0085 0.0000 -76100.0085 -76100.0085 0.0000 -4312.0626 -4313.0226 329585.6008 -4312.0626 -4313.0226 LINE MINIMIZER BRACKET: DX 2.29113e-06 1.51956e-05 DU -0.000467066 0.0100932 DUDX -195.47 -164.031 44.573 PRESSURE: 1719 -4423.81 -122.001 -98.3697 -122.001 -4441.53 26.3034 -98.3697 26.3034 -4070.95 GPRESSURE: 1719 -4424.78 -122.249 -100.286 -124.58 -4442.08 26.4567 -97.984 30.0633 -4072.31 ENERGY: 1719 2550.9167 3608.3702 5586.3122 10.3429 -89980.0225 2124.0737 0.0000 0.0000 0.0000 -76100.0067 0.0000 -76100.0067 -76100.0067 0.0000 -4312.0969 -4313.0558 329585.6008 -4312.0969 -4313.0558 LINE MINIMIZER BRACKET: DX 2.29113e-06 1.51956e-06 DU -0.000467066 0.00179856 DUDX -195.47 -164.031 -143.187 PRESSURE: 1720 -4423.77 -121.989 -98.3681 -121.989 -4441.5 26.3052 -98.3681 26.3052 -4070.92 GPRESSURE: 1720 -4424.73 -122.235 -100.283 -124.565 -4442.06 26.4615 -97.981 30.0683 -4072.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2550.9113 3608.3634 5586.3129 10.3433 -89980.0083 2124.0689 0.0000 0.0000 0.0000 -76100.0085 0.0000 -76100.0085 -76100.0085 0.0000 -4312.0626 -4313.0226 329585.6008 -4312.0626 -4313.0226 LINE MINIMIZER REDUCING GRADIENT FROM 13220.4 TO 13.2204 PRESSURE: 1721 -4423.49 -117.278 -97.7656 -117.278 -4444.5 30.2201 -97.7656 30.2201 -4073.47 GPRESSURE: 1721 -4423.44 -118.104 -101.531 -120.848 -4443.33 29.2427 -100.013 32.4573 -4071.95 ENERGY: 1721 2550.6428 3609.1630 5586.0495 10.2829 -89987.3312 2125.3093 0.0000 0.0000 0.0000 -76105.8838 0.0000 -76105.8838 -76105.8838 0.0000 -4313.8191 -4312.9063 329585.6008 -4313.8191 -4312.9063 PRESSURE: 1722 -4426.37 -112.584 -97.1001 -112.584 -4450.68 34.3587 -97.1001 34.3587 -4079.02 GPRESSURE: 1722 -4422.48 -114.061 -102.786 -117.2 -4444.94 32.2779 -102.031 35.106 -4071.93 ENERGY: 1722 2553.1342 3610.7793 5585.8255 10.2556 -89994.8551 2126.9158 0.0000 0.0000 0.0000 -76107.9446 0.0000 -76107.9446 -76107.9446 0.0000 -4318.6901 -4313.1189 329585.6008 -4318.6901 -4313.1189 PRESSURE: 1723 -4441 -102.953 -95.7941 -102.953 -4471.77 42.8503 -95.7941 42.8503 -4098.36 GPRESSURE: 1723 -4420.85 -105.915 -105.517 -109.858 -4448.37 38.6006 -106.285 40.7565 -4072.09 ENERGY: 1723 2566.4286 3616.4630 5585.4942 10.2978 -90009.9331 2131.2991 0.0000 0.0000 0.0000 -76099.9502 0.0000 -76099.9502 -76099.9502 0.0000 -4337.0412 -4313.7688 329585.6008 -4337.0412 -4313.7688 LINE MINIMIZER BRACKET: DX 0.000598213 0.00119643 DU -2.06081 7.99439 DUDX -6650.76 -48.207 13297.4 PRESSURE: 1724 -4427.34 -111.605 -96.9683 -111.605 -4452.25 35.2063 -96.9683 35.2063 -4080.46 GPRESSURE: 1724 -4422.33 -113.221 -103.046 -116.439 -4445.25 32.9063 -102.447 35.6625 -4071.94 ENERGY: 1724 2553.9643 3611.2006 5585.7854 10.2541 -89996.3651 2127.2826 0.0000 0.0000 0.0000 -76107.8782 0.0000 -76107.8782 -76107.8782 0.0000 -4320.0146 -4313.1751 329585.6008 -4320.0146 -4313.1751 LINE MINIMIZER BRACKET: DX 0.000598213 0.000119643 DU -2.06081 0.0664216 DUDX -6650.76 -48.207 1277.12 PRESSURE: 1725 -4426.48 -112.485 -97.0843 -112.485 -4450.84 34.4566 -97.0843 34.4566 -4079.15 GPRESSURE: 1725 -4422.48 -113.977 -102.81 -117.123 -4444.98 32.3551 -102.069 35.1745 -4071.93 ENERGY: 1725 2553.2122 3610.8199 5585.8214 10.2554 -89995.0098 2126.9518 0.0000 0.0000 0.0000 -76107.9489 0.0000 -76107.9489 -76107.9489 0.0000 -4318.8217 -4313.1286 329585.6008 -4318.8217 -4313.1286 LINE MINIMIZER BRACKET: DX 1.19643e-05 0.000107678 DU -0.0042998 0.0707214 DUDX -48.207 84.3716 1277.12 PRESSURE: 1726 -4426.47 -112.493 -97.0845 -112.493 -4450.82 34.4473 -97.0845 34.4473 -4079.14 GPRESSURE: 1726 -4422.48 -113.983 -102.806 -117.129 -4444.97 32.3479 -102.064 35.1682 -4071.94 ENERGY: 1726 2553.2044 3610.8158 5585.8219 10.2554 -89994.9952 2126.9482 0.0000 0.0000 0.0000 -76107.9495 0.0000 -76107.9495 -76107.9495 0.0000 -4318.8095 -4313.1286 329585.6008 -4318.8095 -4313.1286 LINE MINIMIZER BRACKET: DX 1.07678e-05 1.19643e-06 DU -0.00485158 0.000551782 DUDX -48.207 71.1217 84.3716 PRESSURE: 1727 -4426.46 -112.501 -97.0848 -112.501 -4450.81 34.4362 -97.0848 34.4362 -4079.13 GPRESSURE: 1727 -4422.48 -113.99 -102.802 -117.135 -4444.97 32.3387 -102.059 35.1597 -4071.94 ENERGY: 1727 2553.1973 3610.8122 5585.8222 10.2554 -89994.9840 2126.9450 0.0000 0.0000 0.0000 -76107.9519 0.0000 -76107.9519 -76107.9519 0.0000 -4318.8008 -4313.1309 329585.6008 -4318.8008 -4313.1309 LINE MINIMIZER BRACKET: DX 9.69105e-06 1.07678e-06 DU -0.00723595 0.00238437 DUDX -48.207 59.1285 71.1217 PRESSURE: 1728 -4426.45 -112.513 -97.0858 -112.513 -4450.8 34.4269 -97.0858 34.4269 -4079.12 GPRESSURE: 1728 -4422.48 -114 -102.8 -117.145 -4444.97 32.3311 -102.056 35.1528 -4071.94 ENERGY: 1728 2553.1910 3610.8089 5585.8226 10.2555 -89994.9723 2126.9421 0.0000 0.0000 0.0000 -76107.9524 0.0000 -76107.9524 -76107.9524 0.0000 -4318.7912 -4313.1311 329585.6008 -4318.7912 -4313.1311 LINE MINIMIZER BRACKET: DX 8.72194e-06 9.69105e-07 DU -0.00774813 0.000512182 DUDX -48.207 48.449 59.1285 PRESSURE: 1729 -4426.44 -112.521 -97.088 -112.521 -4450.79 34.4178 -97.088 34.4178 -4079.11 GPRESSURE: 1729 -4422.48 -114.007 -102.8 -117.151 -4444.97 32.3236 -102.054 35.146 -4071.94 ENERGY: 1729 2553.1853 3610.8059 5585.8228 10.2555 -89994.9583 2126.9394 0.0000 0.0000 0.0000 -76107.9493 0.0000 -76107.9493 -76107.9493 0.0000 -4318.7783 -4313.1272 329585.6008 -4318.7783 -4313.1272 LINE MINIMIZER BRACKET: DX 8.72194e-07 9.69105e-07 DU -0.00305271 0.000512182 DUDX 38.8041 48.449 59.1285 PRESSURE: 1730 -4426.45 -112.513 -97.0858 -112.513 -4450.8 34.4269 -97.0858 34.4269 -4079.12 GPRESSURE: 1730 -4422.48 -114 -102.8 -117.145 -4444.97 32.3311 -102.056 35.1528 -4071.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2553.1910 3610.8089 5585.8226 10.2555 -89994.9723 2126.9421 0.0000 0.0000 0.0000 -76107.9524 0.0000 -76107.9524 -76107.9524 0.0000 -4318.7912 -4313.1311 329585.6008 -4318.7912 -4313.1311 LINE MINIMIZER REDUCING GRADIENT FROM 12948.6 TO 12.9486 PRESSURE: 1731 -4435.25 -110.261 -93.4042 -110.261 -4461.17 33.8168 -93.4042 33.8168 -4091.37 GPRESSURE: 1731 -4429.86 -110.406 -99.2051 -113.885 -4453.2 30.6781 -99.0592 34.3788 -4080.21 ENERGY: 1731 2551.7940 3612.0353 5585.5854 10.3260 -90001.1767 2127.9570 0.0000 0.0000 0.0000 -76113.4790 0.0000 -76113.4790 -76113.4790 0.0000 -4329.2624 -4321.0919 329585.6008 -4329.2624 -4321.0919 PRESSURE: 1732 -4447.26 -107.938 -89.8532 -107.938 -4474.51 33.3248 -89.8532 33.3248 -4106.65 GPRESSURE: 1732 -4437.64 -106.801 -95.7863 -110.616 -4461.59 29.1837 -96.2286 33.7745 -4088.86 ENERGY: 1732 2553.3884 3614.0509 5585.3934 10.4211 -90007.4790 2129.2981 0.0000 0.0000 0.0000 -76114.9272 0.0000 -76114.9272 -76114.9272 0.0000 -4342.8075 -4329.3628 329585.6008 -4342.8075 -4329.3628 PRESSURE: 1733 -4480.96 -103.056 -82.9915 -103.056 -4510.19 32.5145 -82.9915 32.5145 -4145.74 GPRESSURE: 1733 -4454.41 -99.539 -89.3055 -104.016 -4478.83 26.4266 -90.928 32.8791 -4106.73 ENERGY: 1733 2565.5662 3620.4494 5585.1439 10.6871 -90020.2764 2133.0072 0.0000 0.0000 0.0000 -76105.4226 0.0000 -76105.4226 -76105.4226 0.0000 -4378.9591 -4346.6561 329585.6008 -4378.9591 -4346.6561 LINE MINIMIZER BRACKET: DX 0.00059277 0.00118554 DU -1.44819 9.50454 DUDX -6007.13 954.551 14976.2 PRESSURE: 1734 -4445.42 -108.3 -90.3285 -108.3 -4472.54 33.4189 -90.3285 33.4189 -4104.33 GPRESSURE: 1734 -4436.56 -107.339 -96.2414 -111.107 -4460.48 29.4177 -96.6016 33.8804 -4087.64 ENERGY: 1734 2552.9837 3613.7201 5585.4177 10.4062 -90006.6262 2129.0896 0.0000 0.0000 0.0000 -76115.0088 0.0000 -76115.0088 -76115.0088 0.0000 -4340.7647 -4328.2282 329585.6008 -4340.7647 -4328.2282 LINE MINIMIZER BRACKET: DX 0.000509502 8.32681e-05 DU -1.52983 0.0816463 DUDX -6007.13 -24.984 954.551 PRESSURE: 1735 -4445.6 -108.257 -90.2809 -108.257 -4472.72 33.4111 -90.2809 33.4111 -4104.56 GPRESSURE: 1735 -4436.67 -107.279 -96.1967 -111.051 -4460.58 29.3961 -96.5643 33.872 -4087.76 ENERGY: 1735 2553.0215 3613.7525 5585.4152 10.4077 -90006.7073 2129.1101 0.0000 0.0000 0.0000 -76115.0002 0.0000 -76115.0002 -76115.0002 0.0000 -4340.9614 -4328.3365 329585.6008 -4340.9614 -4328.3365 LINE MINIMIZER BRACKET: DX 0.000509502 8.32681e-06 DU -1.52983 0.00862807 DUDX -6007.13 -24.984 72.947 PRESSURE: 1736 -4445.44 -108.296 -90.3226 -108.296 -4472.56 33.418 -90.3226 33.418 -4104.36 GPRESSURE: 1736 -4436.58 -107.334 -96.2357 -111.102 -4460.49 29.4154 -96.5966 33.8792 -4087.65 ENERGY: 1736 2552.9875 3613.7234 5585.4174 10.4064 -90006.6357 2129.0916 0.0000 0.0000 0.0000 -76115.0094 0.0000 -76115.0094 -76115.0094 0.0000 -4340.7860 -4328.2408 329585.6008 -4340.7860 -4328.2408 LINE MINIMIZER BRACKET: DX 8.32681e-07 7.49413e-06 DU -0.000596909 0.00922498 DUDX -24.984 -15.1885 72.947 PRESSURE: 1737 -4445.46 -108.294 -90.32 -108.294 -4472.57 33.4183 -90.32 33.4183 -4104.38 GPRESSURE: 1737 -4436.59 -107.33 -96.2336 -111.098 -4460.5 29.4147 -96.5949 33.8794 -4087.66 ENERGY: 1737 2552.9909 3613.7263 5585.4172 10.4065 -90006.6433 2129.0935 0.0000 0.0000 0.0000 -76115.0090 0.0000 -76115.0090 -76115.0090 0.0000 -4340.8040 -4328.2510 329585.6008 -4340.8040 -4328.2510 LINE MINIMIZER BRACKET: DX 8.32681e-07 7.49413e-07 DU -0.000596909 0.000420163 DUDX -24.984 -15.1885 -6.3834 PRESSURE: 1738 -4445.44 -108.296 -90.3226 -108.296 -4472.56 33.418 -90.3226 33.418 -4104.36 GPRESSURE: 1738 -4436.58 -107.334 -96.2357 -111.102 -4460.49 29.4154 -96.5966 33.8792 -4087.65 ENERGY: 1738 2552.9875 3613.7234 5585.4174 10.4064 -90006.6357 2129.0916 0.0000 0.0000 0.0000 -76115.0094 0.0000 -76115.0094 -76115.0094 0.0000 -4340.7860 -4328.2408 329585.6008 -4340.7860 -4328.2408 LINE MINIMIZER REDUCING GRADIENT FROM 12352.8 TO 12.3528 PRESSURE: 1739 -4431.37 -110.24 -97.1135 -110.24 -4462 36.7367 -97.1135 36.7367 -4096.26 GPRESSURE: 1739 -4427.31 -109.564 -101.357 -113.1 -4452.49 32.2065 -102.089 36.6586 -4082.98 ENERGY: 1739 2550.7173 3613.1545 5585.1297 10.4165 -90008.6056 2128.6281 0.0000 0.0000 0.0000 -76120.5597 0.0000 -76120.5597 -76120.5597 0.0000 -4329.8730 -4320.9257 329585.6008 -4329.8730 -4320.9257 PRESSURE: 1740 -4420.25 -112.016 -103.86 -112.016 -4454.28 40.0166 -103.86 40.0166 -4090.91 GPRESSURE: 1740 -4418.28 -111.682 -106.464 -114.977 -4444.62 34.9864 -107.576 39.43 -4078.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2551.1679 3613.2334 5584.8821 10.4552 -90010.6190 2128.4679 0.0000 0.0000 0.0000 -76122.4125 0.0000 -76122.4125 -76122.4125 0.0000 -4321.8098 -4313.8072 329585.6008 -4321.8098 -4313.8072 PRESSURE: 1741 -4406.74 -115.428 -117.363 -115.428 -4447.42 46.4996 -117.363 46.4996 -4088.49 GPRESSURE: 1741 -4400.82 -115.929 -116.718 -118.752 -4429.36 40.5622 -118.601 44.9818 -4070.28 ENERGY: 1741 2560.2399 3615.3315 5584.5063 10.6170 -90014.7768 2129.0789 0.0000 0.0000 0.0000 -76115.0032 0.0000 -76115.0032 -76115.0032 0.0000 -4314.2174 -4300.1531 329585.6008 -4314.2174 -4300.1531 LINE MINIMIZER BRACKET: DX 0.000601698 0.0012034 DU -1.85286 7.40934 DUDX -6228.96 -99.9818 12202.2 PRESSURE: 1742 -4418.37 -112.384 -105.208 -112.384 -4453.06 40.6991 -105.208 40.6991 -4090.08 GPRESSURE: 1742 -4416.5 -112.124 -107.491 -115.368 -4443.05 35.5736 -108.671 40.0127 -4077.56 ENERGY: 1742 2551.5846 3613.3269 5584.8374 10.4663 -90010.9976 2128.4727 0.0000 0.0000 0.0000 -76122.3097 0.0000 -76122.3097 -76122.3097 0.0000 -4320.5044 -4312.3719 329585.6008 -4320.5044 -4312.3719 LINE MINIMIZER BRACKET: DX 0.000601698 0.00012034 DU -1.85286 0.102796 DUDX -6228.96 -99.9818 1127.48 PRESSURE: 1743 -4420.07 -112.047 -103.993 -112.047 -4454.15 40.0852 -103.993 40.0852 -4090.83 GPRESSURE: 1743 -4418.12 -111.72 -106.566 -115.011 -4444.46 35.045 -107.684 39.4875 -4078.43 ENERGY: 1743 2551.2046 3613.2416 5584.8776 10.4562 -90010.6637 2128.4678 0.0000 0.0000 0.0000 -76122.4158 0.0000 -76122.4158 -76122.4158 0.0000 -4321.6823 -4313.6713 329585.6008 -4321.6823 -4313.6713 LINE MINIMIZER BRACKET: DX 1.2034e-05 0.000108306 DU -0.00328615 0.106083 DUDX -99.9818 22.7065 1127.48 PRESSURE: 1744 -4420.09 -112.041 -103.982 -112.041 -4454.16 40.0776 -103.982 40.0776 -4090.84 GPRESSURE: 1744 -4418.14 -111.714 -106.558 -115.004 -4444.48 35.0384 -107.676 39.481 -4078.44 ENERGY: 1744 2551.2009 3613.2408 5584.8780 10.4561 -90010.6590 2128.4678 0.0000 0.0000 0.0000 -76122.4153 0.0000 -76122.4153 -76122.4153 0.0000 -4321.6947 -4313.6845 329585.6008 -4321.6947 -4313.6845 LINE MINIMIZER BRACKET: DX 1.2034e-06 0.000108306 DU -0.000486942 0.106083 DUDX 10.4411 22.7065 1127.48 PRESSURE: 1745 -4420.07 -112.047 -103.993 -112.047 -4454.15 40.0852 -103.993 40.0852 -4090.83 GPRESSURE: 1745 -4418.12 -111.72 -106.566 -115.011 -4444.46 35.045 -107.684 39.4875 -4078.43 ENERGY: 1745 2551.2046 3613.2416 5584.8776 10.4562 -90010.6637 2128.4678 0.0000 0.0000 0.0000 -76122.4158 0.0000 -76122.4158 -76122.4158 0.0000 -4321.6823 -4313.6713 329585.6008 -4321.6823 -4313.6713 LINE MINIMIZER REDUCING GRADIENT FROM 13582.6 TO 13.5826 PRESSURE: 1746 -4416.51 -108.35 -101.199 -108.35 -4453.82 34.0275 -101.199 34.0275 -4083.61 GPRESSURE: 1746 -4416.59 -109.718 -102.953 -111.601 -4449.13 29.6633 -104.559 32.8357 -4076.83 ENERGY: 1746 2550.2427 3612.2116 5584.5252 10.4482 -90014.2753 2128.6819 0.0000 0.0000 0.0000 -76128.1658 0.0000 -76128.1658 -76128.1658 0.0000 -4317.9815 -4314.1828 329585.6008 -4317.9815 -4314.1828 PRESSURE: 1747 -4416.29 -104.486 -98.2701 -104.486 -4456.92 28.0032 -98.2701 28.0032 -4079.51 GPRESSURE: 1747 -4415.4 -107.587 -99.2208 -108.055 -4454.18 24.3383 -101.315 26.251 -4075.55 ENERGY: 1747 2551.8704 3611.9254 5584.2099 10.4632 -90018.0521 2129.1935 0.0000 0.0000 0.0000 -76130.3897 0.0000 -76130.3897 -76130.3897 0.0000 -4317.5709 -4315.0419 329585.6008 -4317.5709 -4315.0419 PRESSURE: 1748 -4424.85 -96.7385 -92.424 -96.7385 -4473.17 15.8535 -92.424 15.8535 -4080.86 GPRESSURE: 1748 -4412.97 -103.445 -91.7761 -101.058 -4465.17 13.5998 -94.8529 13.0355 -4074.23 ENERGY: 1748 2562.9251 3613.5849 5583.6908 10.5632 -90025.8481 2131.1435 0.0000 0.0000 0.0000 -76123.9405 0.0000 -76123.9405 -76123.9405 0.0000 -4326.2945 -4317.4580 329585.6008 -4326.2945 -4317.4580 LINE MINIMIZER BRACKET: DX 0.00056684 0.00113368 DU -2.22385 6.44917 DUDX -7195.11 -785.417 12134.5 PRESSURE: 1749 -4416.59 -103.745 -97.6904 -103.745 -4458 26.8164 -97.6904 26.8164 -4079.11 GPRESSURE: 1749 -4415.14 -107.198 -98.4813 -107.388 -4455.28 23.292 -100.674 24.9523 -4075.39 ENERGY: 1749 2552.5072 3611.9574 5584.1513 10.4690 -90018.8429 2129.3323 0.0000 0.0000 0.0000 -76130.4257 0.0000 -76130.4257 -76130.4257 0.0000 -4317.9013 -4315.2709 329585.6008 -4317.9013 -4315.2709 LINE MINIMIZER BRACKET: DX 0.000113368 0.00102031 DU -0.0360301 6.4852 DUDX -785.417 499.915 12134.5 PRESSURE: 1750 -4416.51 -103.961 -97.8566 -103.961 -4457.65 27.1865 -97.8566 27.1865 -4079.27 GPRESSURE: 1750 -4415.24 -107.308 -98.6951 -107.58 -4454.94 23.6194 -100.86 25.3574 -4075.49 TIMING: 1750 CPU: 255.387, 0.14513/step Wall: 255.387, 0.14513/step, 0.0907062 hours remaining, 2579.074219 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 2552.3015 3611.9445 5584.1691 10.4672 -90018.6207 2129.2885 0.0000 0.0000 0.0000 -76130.4500 0.0000 -76130.4500 -76130.4500 0.0000 -4317.8100 -4315.2229 329585.6008 -4317.8100 -4315.2229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 7.87146e-05 3.46534e-05 DU -0.0603081 0.024278 DUDX -785.417 106.768 499.915 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, 2581.180 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4416.48 -104.011 -97.9144 -104.011 -4457.58 27.2763 -97.9144 27.2763 -4079.29 GPRESSURE: 1751 -4415.26 -107.333 -98.7643 -107.626 -4454.87 23.7 -100.921 25.4551 -4075.5 ENERGY: 1751 2552.2561 3611.9419 5584.1731 10.4667 -90018.5667 2129.2788 0.0000 0.0000 0.0000 -76130.4500 0.0000 -76130.4500 -76130.4500 0.0000 -4317.7868 -4315.2082 329585.6008 -4317.7868 -4315.2082 LINE MINIMIZER BRACKET: DX 7.08431e-05 7.87146e-06 DU -0.0603439 3.57358e-05 DUDX -785.417 17.4626 106.768 LINE MINIMIZER REDUCING GRADIENT FROM 13251.8 TO 13.2518 PRESSURE: 1752 -4421.39 -102.801 -97.9395 -102.801 -4454.73 24.9394 -97.9395 24.9394 -4084.84 GPRESSURE: 1752 -4417.21 -105.663 -97.3007 -104.696 -4452.41 21.3964 -100.774 22.8181 -4081.35 ENERGY: 1752 2552.8219 3611.2298 5583.8609 10.3744 -90023.3843 2129.2443 0.0000 0.0000 0.0000 -76135.8530 0.0000 -76135.8530 -76135.8530 0.0000 -4320.3191 -4316.9868 329585.6008 -4320.3191 -4316.9868 PRESSURE: 1753 -4429.69 -101.53 -97.8979 -101.53 -4455.14 22.7059 -97.8979 22.7059 -4093.55 GPRESSURE: 1753 -4419.58 -103.95 -95.7775 -101.728 -4450.18 19.219 -100.565 20.3287 -4087.63 ENERGY: 1753 2556.4930 3611.2805 5583.5809 10.2986 -90028.3178 2129.5071 0.0000 0.0000 0.0000 -76137.1577 0.0000 -76137.1577 -76137.1577 0.0000 -4326.1268 -4319.1312 329585.6008 -4326.1268 -4319.1312 PRESSURE: 1754 -4456.45 -98.927 -97.8072 -98.927 -4465.81 18.4486 -97.8072 18.4486 -4119.86 GPRESSURE: 1754 -4425.61 -100.542 -92.6637 -95.791 -4446.49 15.125 -100.072 15.6617 -4100.85 ENERGY: 1754 2573.1771 3613.6745 5583.1179 10.1977 -90038.3892 2130.9588 0.0000 0.0000 0.0000 -76127.2632 0.0000 -76127.2632 -76127.2632 0.0000 -4347.3711 -4324.3165 329585.6008 -4347.3711 -4324.3165 LINE MINIMIZER BRACKET: DX 0.000569589 0.00113918 DU -1.30473 9.89448 DUDX -5976 1319.89 16016.5 PRESSURE: 1755 -4427.92 -101.77 -97.9207 -101.77 -4454.83 23.1147 -97.9207 23.1147 -4091.8 GPRESSURE: 1755 -4419.11 -104.267 -96.0708 -102.277 -4450.58 19.6187 -100.618 20.7847 -4086.53 ENERGY: 1755 2555.5899 3611.2142 5583.6297 10.3112 -90027.4309 2129.4365 0.0000 0.0000 0.0000 -76137.2494 0.0000 -76137.2494 -76137.2494 0.0000 -4324.8485 -4318.7410 329585.6008 -4324.8485 -4318.7410 LINE MINIMIZER BRACKET: DX 0.000465478 0.000104111 DU -1.39637 0.0916387 DUDX -5976 -15.9628 1319.89 PRESSURE: 1756 -4428.1 -101.746 -97.9178 -101.746 -4454.85 23.0766 -97.9178 23.0766 -4091.97 GPRESSURE: 1756 -4419.16 -104.234 -96.0412 -102.222 -4450.54 19.5817 -100.612 20.742 -4086.64 ENERGY: 1756 2555.6755 3611.2197 5583.6248 10.3099 -90027.5212 2129.4431 0.0000 0.0000 0.0000 -76137.2482 0.0000 -76137.2482 -76137.2482 0.0000 -4324.9736 -4318.7813 329585.6008 -4324.9736 -4318.7813 LINE MINIMIZER BRACKET: DX 0.000465478 1.04111e-05 DU -1.39637 0.00113854 DUDX -5976 -15.9628 117.648 PRESSURE: 1757 -4427.94 -101.765 -97.923 -101.765 -4454.84 23.1097 -97.923 23.1097 -4091.82 GPRESSURE: 1757 -4419.12 -104.261 -96.0707 -102.269 -4450.58 19.6141 -100.62 20.7795 -4086.55 ENERGY: 1757 2555.5984 3611.2147 5583.6292 10.3111 -90027.4446 2129.4372 0.0000 0.0000 0.0000 -76137.2540 0.0000 -76137.2540 -76137.2540 0.0000 -4324.8665 -4318.7505 329585.6008 -4324.8665 -4318.7505 LINE MINIMIZER BRACKET: DX 1.04111e-06 9.37001e-06 DU -0.00461992 0.00575846 DUDX -15.9628 -2.66975 117.648 LINE MINIMIZER REDUCING GRADIENT FROM 13312.9 TO 13.3129 PRESSURE: 1758 -4420.53 -106.365 -99.8174 -106.365 -4455.44 25.4902 -99.8174 25.4902 -4087.65 GPRESSURE: 1758 -4412.01 -107.969 -95.3408 -104.764 -4450.49 22.9128 -102.102 23.1815 -4082.87 ENERGY: 1758 2555.1926 3609.8114 5583.3182 10.1913 -90030.6124 2129.3407 0.0000 0.0000 0.0000 -76142.7581 0.0000 -76142.7581 -76142.7581 0.0000 -4321.2089 -4315.1247 329585.6008 -4321.2089 -4315.1247 PRESSURE: 1759 -4416.42 -110.889 -101.69 -110.889 -4459.24 27.8652 -101.69 27.8652 -4086.5 GPRESSURE: 1759 -4405.18 -111.62 -94.5956 -107.192 -4450.53 26.2485 -103.57 25.6281 -4079.44 ENERGY: 1759 2557.7394 3609.1418 5583.0431 10.0965 -90033.8238 2129.5558 0.0000 0.0000 0.0000 -76144.2472 0.0000 -76144.2472 -76144.2472 0.0000 -4320.7232 -4311.7168 329585.6008 -4320.7232 -4311.7168 PRESSURE: 1760 -4418.09 -119.965 -105.357 -119.965 -4477.03 32.7167 -105.357 32.7167 -4093.19 GPRESSURE: 1760 -4392.28 -118.994 -92.9945 -112.112 -4451.57 33.1136 -106.404 30.7425 -4073.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2571.7139 3610.0097 5582.6005 9.9811 -90040.5456 2130.9466 0.0000 0.0000 0.0000 -76135.2938 0.0000 -76135.2938 -76135.2938 0.0000 -4329.4401 -4305.6916 329585.6008 -4329.4401 -4305.6916 LINE MINIMIZER BRACKET: DX 0.000563032 0.00112606 DU -1.48916 8.95338 DUDX -6245.34 836.889 15096.9 PRESSURE: 1761 -4416.73 -110.354 -101.457 -110.354 -4458.6 27.5809 -101.457 27.5809 -4086.5 GPRESSURE: 1761 -4405.97 -111.189 -94.6793 -106.907 -4450.51 25.8469 -103.385 25.3338 -4079.86 ENERGY: 1761 2557.2771 3609.1834 5583.0743 10.1065 -90033.4331 2129.5133 0.0000 0.0000 0.0000 -76144.2784 0.0000 -76144.2784 -76144.2784 0.0000 -4320.6112 -4312.1128 329585.6008 -4320.6112 -4312.1128 LINE MINIMIZER BRACKET: DX 0.000495366 6.7666e-05 DU -1.52031 0.0311541 DUDX -6245.34 -15.4232 836.889 PRESSURE: 1762 -4416.7 -110.406 -101.472 -110.406 -4458.66 27.6077 -101.472 27.6077 -4086.5 GPRESSURE: 1762 -4405.9 -111.231 -94.6621 -106.933 -4450.5 25.8851 -103.395 25.3617 -4079.82 ENERGY: 1762 2557.3214 3609.1788 5583.0712 10.1055 -90033.4708 2129.5174 0.0000 0.0000 0.0000 -76144.2766 0.0000 -76144.2766 -76144.2766 0.0000 -4320.6187 -4312.0716 329585.6008 -4320.6187 -4312.0716 LINE MINIMIZER BRACKET: DX 0.000495366 6.7666e-06 DU -1.52031 0.00182304 DUDX -6245.34 -15.4232 69.756 PRESSURE: 1763 -4416.73 -110.356 -101.457 -110.356 -4458.61 27.583 -101.457 27.583 -4086.5 GPRESSURE: 1763 -4405.97 -111.191 -94.6759 -106.906 -4450.5 25.8501 -103.385 25.336 -4079.86 ENERGY: 1763 2557.2816 3609.1829 5583.0740 10.1064 -90033.4390 2129.5137 0.0000 0.0000 0.0000 -76144.2803 0.0000 -76144.2803 -76144.2803 0.0000 -4320.6144 -4312.1112 329585.6008 -4320.6144 -4312.1112 LINE MINIMIZER BRACKET: DX 6.7666e-07 6.08994e-06 DU -0.00194365 0.00376669 DUDX -15.4232 -6.90003 69.756 LINE MINIMIZER REDUCING GRADIENT FROM 12115.9 TO 12.1159 PRESSURE: 1764 -4418.11 -109.489 -98.0147 -109.489 -4457.11 24.0562 -98.0147 24.0562 -4083.37 GPRESSURE: 1764 -4412.91 -111.072 -89.9588 -105.76 -4451.11 24.7007 -100.56 23.1446 -4079.41 ENERGY: 1764 2554.6658 3608.0047 5582.8336 10.0618 -90034.5531 2129.4427 0.0000 0.0000 0.0000 -76149.5445 0.0000 -76149.5445 -76149.5445 0.0000 -4319.5301 -4314.4750 329585.6008 -4319.5301 -4314.4750 PRESSURE: 1765 -4422.51 -108.755 -94.5672 -108.755 -4458.59 20.453 -94.5672 20.453 -4082.99 GPRESSURE: 1765 -4420.13 -111.058 -85.2458 -104.711 -4451.87 23.5349 -97.735 20.9491 -4079.2 ENERGY: 1765 2554.6925 3607.5591 5582.6281 10.0386 -90035.7306 2129.6553 0.0000 0.0000 0.0000 -76151.1571 0.0000 -76151.1571 -76151.1571 0.0000 -4321.3652 -4317.0670 329585.6008 -4321.3652 -4317.0670 PRESSURE: 1766 -4440.45 -107.425 -87.551 -107.425 -4470.75 13.3549 -87.551 13.3549 -4090.36 GPRESSURE: 1766 -4435.56 -111.109 -75.6748 -102.664 -4454.11 21.445 -91.9188 16.8428 -4079.33 ENERGY: 1766 2562.6844 3608.8732 5582.3215 10.0556 -90038.3397 2130.9496 0.0000 0.0000 0.0000 -76143.4553 0.0000 -76143.4553 -76143.4553 0.0000 -4333.8549 -4322.9986 329585.6008 -4333.8549 -4322.9986 LINE MINIMIZER BRACKET: DX 0.000584275 0.00116855 DU -1.61253 7.7018 DUDX -5897.61 328.205 12847.4 PRESSURE: 1767 -4421.95 -108.85 -94.9067 -108.85 -4458.29 20.8089 -94.9067 20.8089 -4082.89 GPRESSURE: 1767 -4419.41 -111.081 -85.7101 -104.838 -4451.77 23.6445 -98.0123 21.1624 -4079.2 ENERGY: 1767 2554.5709 3607.5707 5582.6471 10.0399 -90035.6054 2129.6211 0.0000 0.0000 0.0000 -76151.1557 0.0000 -76151.1557 -76151.1557 0.0000 -4321.0450 -4316.7925 329585.6008 -4321.0450 -4316.7925 LINE MINIMIZER BRACKET: DX 5.84275e-05 0.00116855 DU -0.00137228 7.7018 DUDX -295.066 328.205 12847.4 PRESSURE: 1768 -4422.25 -108.801 -94.7283 -108.801 -4458.47 20.6125 -94.7283 20.6125 -4082.94 GPRESSURE: 1768 -4419.8 -111.07 -85.4655 -104.772 -4451.84 23.58 -97.8671 21.0415 -4079.2 ENERGY: 1768 2554.6325 3607.5636 5582.6369 10.0392 -90035.6797 2129.6390 0.0000 0.0000 0.0000 -76151.1686 0.0000 -76151.1686 -76151.1686 0.0000 -4321.2211 -4316.9476 329585.6008 -4321.2211 -4316.9476 LINE MINIMIZER BRACKET: DX 3.11647e-05 2.72628e-05 DU -0.012916 0.0115437 DUDX -295.066 37.4008 328.205 PRESSURE: 1769 -4422.22 -108.802 -94.7422 -108.802 -4458.45 20.6281 -94.7422 20.6281 -4082.95 GPRESSURE: 1769 -4419.76 -111.066 -85.4858 -104.775 -4451.83 23.5824 -97.8779 21.0492 -4079.21 ENERGY: 1769 2554.6260 3607.5642 5582.6379 10.0392 -90035.6734 2129.6372 0.0000 0.0000 0.0000 -76151.1689 0.0000 -76151.1689 -76151.1689 0.0000 -4321.2044 -4316.9335 329585.6008 -4321.2044 -4316.9335 LINE MINIMIZER BRACKET: DX 2.80482e-05 3.11647e-06 DU -0.0131747 0.000258679 DUDX -295.066 4.19547 37.4008 LINE MINIMIZER REDUCING GRADIENT FROM 12337.6 TO 12.3376 PRESSURE: 1770 -4416.44 -107.656 -94.685 -107.656 -4459.73 22.933 -94.685 22.933 -4081.14 GPRESSURE: 1770 -4416.07 -110.339 -84.8398 -105.049 -4453.84 26.3707 -98.9732 23.2413 -4077.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2552.8499 3607.2129 5582.4290 10.0868 -90038.5012 2129.5411 0.0000 0.0000 0.0000 -76156.3815 0.0000 -76156.3815 -76156.3815 0.0000 -4319.1052 -4315.7160 329585.6008 -4319.1052 -4315.7160 PRESSURE: 1771 -4413.66 -106.473 -94.5511 -106.473 -4464.08 25.2366 -94.5511 25.2366 -4081.93 GPRESSURE: 1771 -4412.63 -109.55 -84.0922 -105.26 -4456.05 29.2215 -99.9619 25.4996 -4075.33 ENERGY: 1771 2553.8319 3607.5662 5582.2551 10.1536 -90041.3249 2129.7277 0.0000 0.0000 0.0000 -76157.7903 0.0000 -76157.7903 -76157.7903 0.0000 -4319.8886 -4314.6674 329585.6008 -4319.8886 -4314.6674 PRESSURE: 1772 -4417.09 -104.1 -94.3561 -104.1 -4482.15 29.7909 -94.3561 29.7909 -4092.53 GPRESSURE: 1772 -4406.55 -107.902 -82.6032 -105.564 -4461.21 35.0148 -101.91 30.1315 -4072.86 ENERGY: 1772 2564.0972 3610.3936 5582.0108 10.3450 -90047.3891 2130.9721 0.0000 0.0000 0.0000 -76149.5703 0.0000 -76149.5703 -76149.5703 0.0000 -4330.5902 -4313.5398 329585.6008 -4330.5902 -4313.5398 LINE MINIMIZER BRACKET: DX 0.000572035 0.00114407 DU -1.40886 8.22001 DUDX -5839.09 676.294 13800.3 PRESSURE: 1773 -4413.79 -106.595 -94.5654 -106.595 -4463.45 24.9806 -94.5654 24.9806 -4081.71 GPRESSURE: 1773 -4412.96 -109.632 -84.1745 -105.236 -4455.78 28.9028 -99.8571 25.2454 -4075.52 ENERGY: 1773 2553.5935 3607.4942 5582.2722 10.1455 -90041.0075 2129.6939 0.0000 0.0000 0.0000 -76157.8082 0.0000 -76157.8082 -76157.8082 0.0000 -4319.6500 -4314.7572 329585.6008 -4319.6500 -4314.7572 LINE MINIMIZER BRACKET: DX 0.000510416 6.16186e-05 DU -1.42676 0.0179011 DUDX -5839.09 -26.7892 676.294 PRESSURE: 1774 -4413.78 -106.58 -94.5703 -106.58 -4463.5 24.9952 -94.5703 24.9952 -4081.72 GPRESSURE: 1774 -4412.93 -109.621 -84.1726 -105.235 -4455.8 28.9241 -99.8741 25.2599 -4075.49 ENERGY: 1774 2553.6159 3607.5011 5582.2704 10.1463 -90041.0335 2129.6971 0.0000 0.0000 0.0000 -76157.8027 0.0000 -76157.8027 -76157.8027 0.0000 -4319.6657 -4314.7411 329585.6008 -4319.6657 -4314.7411 LINE MINIMIZER BRACKET: DX 0.000510416 6.16186e-06 DU -1.42676 0.0054964 DUDX -5839.09 -26.7892 43.4436 PRESSURE: 1775 -4413.79 -106.595 -94.5634 -106.595 -4463.46 24.9832 -94.5634 24.9832 -4081.71 GPRESSURE: 1775 -4412.96 -109.632 -84.172 -105.237 -4455.79 28.906 -99.8562 25.2479 -4075.52 ENERGY: 1775 2553.5957 3607.4949 5582.2720 10.1456 -90041.0114 2129.6942 0.0000 0.0000 0.0000 -76157.8091 0.0000 -76157.8091 -76157.8091 0.0000 -4319.6532 -4314.7572 329585.6008 -4319.6532 -4314.7572 LINE MINIMIZER BRACKET: DX 6.16186e-07 5.54567e-06 DU -0.000839159 0.00633556 DUDX -26.7892 -19.7734 43.4436 PRESSURE: 1776 -4413.79 -106.594 -94.5669 -106.594 -4463.46 24.9807 -94.5669 24.9807 -4081.7 GPRESSURE: 1776 -4412.96 -109.632 -84.1749 -105.238 -4455.79 28.9042 -99.8606 25.2453 -4075.52 ENERGY: 1776 2553.5977 3607.4955 5582.2718 10.1456 -90041.0119 2129.6945 0.0000 0.0000 0.0000 -76157.8067 0.0000 -76157.8067 -76157.8067 0.0000 -4319.6524 -4314.7535 329585.6008 -4319.6524 -4314.7535 LINE MINIMIZER BRACKET: DX 6.16186e-07 5.54567e-07 DU -0.000839159 0.00237154 DUDX -26.7892 -19.7734 -13.4323 PRESSURE: 1777 -4413.79 -106.595 -94.5634 -106.595 -4463.46 24.9832 -94.5634 24.9832 -4081.71 GPRESSURE: 1777 -4412.96 -109.632 -84.172 -105.237 -4455.79 28.906 -99.8562 25.2479 -4075.52 ENERGY: 1777 2553.5957 3607.4949 5582.2720 10.1456 -90041.0114 2129.6942 0.0000 0.0000 0.0000 -76157.8091 0.0000 -76157.8091 -76157.8091 0.0000 -4319.6532 -4314.7572 329585.6008 -4319.6532 -4314.7572 LINE MINIMIZER REDUCING GRADIENT FROM 13271.8 TO 13.2718 PRESSURE: 1778 -4422.95 -108.395 -92.3656 -108.395 -4468.4 21.8505 -92.3656 21.8505 -4091.29 GPRESSURE: 1778 -4418.08 -110.478 -81.9904 -107.756 -4457.47 24.4272 -98.3965 20.893 -4081.95 ENERGY: 1778 2553.6261 3608.0917 5582.0518 10.2170 -90046.3463 2129.2045 0.0000 0.0000 0.0000 -76163.1552 0.0000 -76163.1552 -76163.1552 0.0000 -4327.5499 -4319.1680 329585.6008 -4327.5499 -4319.1680 PRESSURE: 1779 -4435.31 -110.21 -90.1893 -110.21 -4476.75 18.7221 -90.1893 18.7221 -4104.18 GPRESSURE: 1779 -4423.41 -111.344 -79.8161 -110.3 -4459.5 20.0237 -96.9242 16.6267 -4088.92 ENERGY: 1779 2556.4366 3609.4589 5581.8716 10.3059 -90051.8523 2129.0089 0.0000 0.0000 0.0000 -76164.7704 0.0000 -76164.7704 -76164.7704 0.0000 -4338.7444 -4323.9458 329585.6008 -4338.7444 -4323.9458 PRESSURE: 1780 -4469.64 -114.024 -85.9425 -114.024 -4503.22 12.4646 -85.9425 12.4646 -4138.6 GPRESSURE: 1780 -4434.78 -113.247 -75.5002 -115.578 -4464.13 11.3928 -93.9743 8.34756 -4103.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2570.4381 3614.5120 5581.6298 10.5364 -90062.9383 2129.5315 0.0000 0.0000 0.0000 -76156.2906 0.0000 -76156.2906 -76156.2906 0.0000 -4370.4896 -4334.0511 329585.6008 -4370.4896 -4334.0511 LINE MINIMIZER BRACKET: DX 0.000547309 0.00109462 DU -1.61522 8.4798 DUDX -6303.55 691.362 14816 PRESSURE: 1781 -4433.95 -110.032 -90.3827 -110.032 -4475.71 19.0402 -90.3827 19.0402 -4102.77 GPRESSURE: 1781 -4422.89 -111.264 -80.011 -110.049 -4459.24 20.4653 -97.0497 17.0527 -4088.23 ENERGY: 1781 2556.0303 3609.2875 5581.8878 10.2962 -90051.2940 2129.0150 0.0000 0.0000 0.0000 -76164.7772 0.0000 -76164.7772 -76164.7772 0.0000 -4337.4767 -4323.4518 329585.6008 -4337.4767 -4323.4518 LINE MINIMIZER BRACKET: DX 0.000492578 5.47309e-05 DU -1.62203 0.00681463 DUDX -6303.55 -9.6895 691.362 LINE MINIMIZER REDUCING GRADIENT FROM 11345 TO 11.345 PRESSURE: 1782 -4431.9 -109.438 -89.2638 -109.438 -4470.2 20.8877 -89.2638 20.8877 -4103.4 GPRESSURE: 1782 -4421.39 -109.976 -79.3881 -108.809 -4454.88 21.4366 -97 18.0069 -4090.57 ENERGY: 1782 2555.3270 3609.5053 5581.6957 10.2447 -90055.2839 2128.5222 0.0000 0.0000 0.0000 -76169.9891 0.0000 -76169.9891 -76169.9891 0.0000 -4335.1670 -4322.2827 329585.6008 -4335.1670 -4322.2827 PRESSURE: 1783 -4432.67 -108.796 -88.1623 -108.796 -4467.39 22.681 -88.1623 22.681 -4106.43 GPRESSURE: 1783 -4420.13 -108.623 -78.7874 -107.51 -4450.62 22.4339 -96.967 18.9824 -4092.91 ENERGY: 1783 2556.6911 3610.3390 5581.5344 10.2191 -90059.2843 2128.2717 0.0000 0.0000 0.0000 -76172.2290 0.0000 -76172.2290 -76172.2290 0.0000 -4335.4957 -4321.2221 329585.6008 -4335.4957 -4321.2221 PRESSURE: 1784 -4442.63 -107.646 -85.6844 -107.646 -4470.23 26.0486 -85.6844 26.0486 -4120.17 GPRESSURE: 1784 -4418.32 -106.009 -77.3059 -105.006 -4442.75 24.4245 -96.6188 20.9575 -4098.06 ENERGY: 1784 2565.6414 3613.8505 5581.3046 10.2456 -90067.5684 2128.5257 0.0000 0.0000 0.0000 -76168.0006 0.0000 -76168.0006 -76168.0006 0.0000 -4344.3426 -4319.7115 329585.6008 -4344.3426 -4319.7115 LINE MINIMIZER BRACKET: DX 0.000586376 0.00117275 DU -2.23994 4.22839 DUDX -6376.35 -1393.54 8646.37 PRESSURE: 1785 -4433.37 -108.657 -87.8433 -108.657 -4467.13 23.1261 -87.8433 23.1261 -4107.77 GPRESSURE: 1785 -4419.81 -108.283 -78.6093 -107.184 -4449.49 22.6721 -96.9464 19.2142 -4093.62 ENERGY: 1785 2557.4403 3610.6810 5581.4950 10.2165 -90060.4292 2128.2460 0.0000 0.0000 0.0000 -76172.3504 0.0000 -76172.3504 -76172.3504 0.0000 -4336.0898 -4320.9779 329585.6008 -4336.0898 -4320.9779 LINE MINIMIZER BRACKET: DX 0.000163458 0.00100929 DU -0.121391 4.34978 DUDX -1393.54 -1.01174 8646.37 LINE MINIMIZER REDUCING GRADIENT FROM 11485.3 TO 11.4853 PRESSURE: 1786 -4426.91 -108.311 -85.8977 -108.311 -4465.27 19.6759 -85.8977 19.6759 -4101.59 GPRESSURE: 1786 -4421.23 -108.179 -76.5733 -107.738 -4456.91 20.449 -96.5365 17.6492 -4092.65 ENERGY: 1786 2554.4191 3611.4709 5581.2500 10.1975 -90062.8820 2128.0962 0.0000 0.0000 0.0000 -76177.4484 0.0000 -76177.4484 -76177.4484 0.0000 -4331.2531 -4323.5976 329585.6008 -4331.2531 -4323.5976 PRESSURE: 1787 -4423.37 -108.043 -83.8456 -108.043 -4466.19 16.137 -83.8456 16.137 -4098.01 GPRESSURE: 1787 -4423.04 -108.123 -74.4278 -108.34 -4464.53 18.215 -96.0092 16.0744 -4091.86 ENERGY: 1787 2553.6280 3612.7853 5581.0344 10.1984 -90065.4494 2128.1856 0.0000 0.0000 0.0000 -76179.6177 0.0000 -76179.6177 -76179.6177 0.0000 -4329.1917 -4326.4788 329585.6008 -4329.1917 -4326.4788 PRESSURE: 1788 -4424.01 -107.433 -79.6925 -107.433 -4476.28 8.74843 -79.6925 8.74843 -4098.68 GPRESSURE: 1788 -4426.81 -107.844 -70.0505 -109.366 -4480.17 13.6531 -94.8218 12.821 -4090.79 ENERGY: 1788 2558.7443 3616.9882 5580.6910 10.2597 -90070.6002 2129.1090 0.0000 0.0000 0.0000 -76174.8080 0.0000 -76174.8080 -76174.8080 0.0000 -4332.9912 -4332.5918 329585.6008 -4332.9912 -4332.5918 LINE MINIMIZER BRACKET: DX 0.000575122 0.00115024 DU -2.16926 4.8097 DUDX -6296.36 -1097.54 9361.53 PRESSURE: 1789 -4422.91 -108.032 -83.4207 -108.032 -4466.72 15.374 -83.4207 15.374 -4097.56 GPRESSURE: 1789 -4423.37 -108.15 -73.9845 -108.507 -4466.12 17.7339 -95.8968 15.7265 -4091.68 ENERGY: 1789 2553.7435 3613.1245 5580.9932 10.2011 -90065.9550 2128.2349 0.0000 0.0000 0.0000 -76179.6577 0.0000 -76179.6577 -76179.6577 0.0000 -4329.0613 -4327.0587 329585.6008 -4329.0613 -4327.0587 LINE MINIMIZER BRACKET: DX 0.000119572 0.00103067 DU -0.0400724 4.84977 DUDX -1097.54 -14.3497 9361.53 PRESSURE: 1790 -4422.69 -107.992 -83.022 -107.992 -4467.32 14.7365 -83.022 14.7365 -4097.34 GPRESSURE: 1790 -4423.75 -108.14 -73.5693 -108.62 -4467.54 17.3424 -95.7628 15.448 -4091.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2553.9206 3613.4350 5580.9588 10.2041 -90066.4538 2128.2859 0.0000 0.0000 0.0000 -76179.6495 0.0000 -76179.6495 -76179.6495 0.0000 -4329.1144 -4327.6369 329585.6008 -4329.1144 -4327.6369 LINE MINIMIZER BRACKET: DX 0.000119572 0.000103067 DU -0.0400724 0.0082726 DUDX -1097.54 -14.3497 919.46 PRESSURE: 1791 -4422.89 -108.026 -83.3729 -108.026 -4466.77 15.3143 -83.3729 15.3143 -4097.52 GPRESSURE: 1791 -4423.42 -108.146 -73.9355 -108.517 -4466.26 17.6985 -95.8753 15.7017 -4091.66 ENERGY: 1791 2553.7580 3613.1548 5580.9897 10.2014 -90066.0001 2128.2396 0.0000 0.0000 0.0000 -76179.6565 0.0000 -76179.6565 -76179.6565 0.0000 -4329.0572 -4327.1111 329585.6008 -4329.0572 -4327.1111 LINE MINIMIZER BRACKET: DX 0.000119572 1.03067e-05 DU -0.0400724 0.0012058 DUDX -1097.54 -14.3497 78.9119 PRESSURE: 1792 -4422.91 -108.035 -83.4167 -108.035 -4466.72 15.3681 -83.4167 15.3681 -4097.55 GPRESSURE: 1792 -4423.38 -108.153 -73.9803 -108.512 -4466.14 17.7301 -95.8953 15.7241 -4091.68 ENERGY: 1792 2553.7450 3613.1275 5580.9929 10.2011 -90065.9604 2128.2353 0.0000 0.0000 0.0000 -76179.6585 0.0000 -76179.6585 -76179.6585 0.0000 -4329.0619 -4327.0648 329585.6008 -4329.0619 -4327.0648 LINE MINIMIZER BRACKET: DX 1.03067e-06 9.27606e-06 DU -0.000809808 0.0020156 DUDX -14.3497 -5.012 78.9119 LINE MINIMIZER REDUCING GRADIENT FROM 14147.6 TO 14.1476 PRESSURE: 1793 -4421.15 -108.769 -86.4146 -108.769 -4455.28 12.9755 -86.4146 12.9755 -4099.28 GPRESSURE: 1793 -4424.91 -109.622 -75.2557 -110.773 -4458.73 15.2875 -97.2469 14.7373 -4095.3 ENERGY: 1793 2551.7232 3613.8856 5580.6907 10.2063 -90069.0496 2127.4717 0.0000 0.0000 0.0000 -76185.0722 0.0000 -76185.0722 -76185.0722 0.0000 -4325.2373 -4326.3144 329585.6008 -4325.2373 -4326.3144 PRESSURE: 1794 -4422.65 -109.638 -89.3872 -109.638 -4447.1 10.5661 -89.3872 10.5661 -4104.12 GPRESSURE: 1794 -4426.61 -111.202 -76.4565 -113.15 -4451.4 12.9027 -98.527 13.804 -4099.11 ENERGY: 1794 2552.5144 3615.3608 5580.4286 10.2298 -90072.0851 2126.9921 0.0000 0.0000 0.0000 -76186.5593 0.0000 -76186.5593 -76186.5593 0.0000 -4324.6233 -4325.7089 329585.6008 -4324.6233 -4325.7089 PRESSURE: 1795 -4436.05 -111.93 -95.2628 -111.93 -4441.24 5.72199 -95.2628 5.72199 -4123.75 GPRESSURE: 1795 -4431.25 -114.885 -78.645 -118.429 -4437.69 8.28458 -100.847 12.1176 -4107.83 ENERGY: 1795 2562.5789 3620.4664 5580.0247 10.3333 -90078.5716 2126.9197 0.0000 0.0000 0.0000 -76178.2486 0.0000 -76178.2486 -76178.2486 0.0000 -4333.6817 -4325.5902 329585.6008 -4333.6817 -4325.5902 LINE MINIMIZER BRACKET: DX 0.000514307 0.00102861 DU -1.48711 8.31071 DUDX -6759.49 659.568 15646.3 PRESSURE: 1796 -4422.35 -109.542 -89.0853 -109.542 -4447.79 10.7753 -89.0853 10.7753 -4103.47 GPRESSURE: 1796 -4426.43 -111.035 -76.3335 -112.902 -4452.15 13.1054 -98.3981 13.864 -4098.7 ENERGY: 1796 2552.3085 3615.1810 5580.4530 10.2266 -90071.7838 2127.0271 0.0000 0.0000 0.0000 -76186.5876 0.0000 -76186.5876 -76186.5876 0.0000 -4324.5403 -4325.7633 329585.6008 -4324.5403 -4325.7633 LINE MINIMIZER BRACKET: DX 0.000462876 5.14307e-05 DU -1.51546 0.0283536 DUDX -6759.49 -83.924 659.568 PRESSURE: 1797 -4422.38 -109.546 -89.1086 -109.546 -4447.72 10.7512 -89.1086 10.7512 -4103.53 GPRESSURE: 1797 -4426.45 -111.047 -76.3386 -112.922 -4452.07 13.082 -98.4039 13.8548 -4098.74 ENERGY: 1797 2552.3278 3615.1986 5580.4506 10.2270 -90071.8112 2127.0234 0.0000 0.0000 0.0000 -76186.5838 0.0000 -76186.5838 -76186.5838 0.0000 -4324.5438 -4325.7547 329585.6008 -4324.5438 -4325.7547 LINE MINIMIZER BRACKET: DX 0.000462876 5.14307e-06 DU -1.51546 0.00378385 DUDX -6759.49 -83.924 -9.56594 PRESSURE: 1798 -4422.35 -109.542 -89.0853 -109.542 -4447.79 10.7753 -89.0853 10.7753 -4103.47 GPRESSURE: 1798 -4426.43 -111.035 -76.3335 -112.902 -4452.15 13.1054 -98.3981 13.864 -4098.7 ENERGY: 1798 2552.3085 3615.1810 5580.4530 10.2266 -90071.7838 2127.0271 0.0000 0.0000 0.0000 -76186.5876 0.0000 -76186.5876 -76186.5876 0.0000 -4324.5403 -4325.7633 329585.6008 -4324.5403 -4325.7633 LINE MINIMIZER REDUCING GRADIENT FROM 13256.9 TO 13.2569 PRESSURE: 1799 -4425.2 -109.26 -85.5422 -109.26 -4453.05 12.5474 -85.5422 12.5474 -4103.32 GPRESSURE: 1799 -4425.55 -111.213 -72.4516 -112.96 -4455.48 12.5621 -93.5131 13.7725 -4100.05 ENERGY: 1799 2552.6481 3615.3564 5580.2019 10.2119 -90076.7325 2126.4312 0.0000 0.0000 0.0000 -76191.8831 0.0000 -76191.8831 -76191.8831 0.0000 -4327.1891 -4327.0248 329585.6008 -4327.1891 -4327.0248 PRESSURE: 1800 -4431.41 -108.962 -81.9638 -108.962 -4461.52 14.2733 -81.9638 14.2733 -4106.28 GPRESSURE: 1800 -4425.07 -111.37 -68.5047 -113.007 -4459.04 12.0358 -88.5516 13.717 -4101.74 TIMING: 1800 CPU: 262.687, 0.146011/step Wall: 262.687, 0.146011/step, 0.0892288 hours remaining, 2579.253906 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 2555.5226 3616.1885 5579.9846 10.2166 -90081.8209 2126.1002 0.0000 0.0000 0.0000 -76193.8084 0.0000 -76193.8084 -76193.8084 0.0000 -4333.0699 -4328.6196 329585.6008 -4333.0699 -4328.6196 PRESSURE: 1801 -4452.9 -108.512 -75.0666 -108.512 -4488.19 17.4407 -75.0666 17.4407 -4120.93 GPRESSURE: 1801 -4424.35 -111.853 -60.7705 -113.26 -4466.95 10.88 -78.7547 13.5046 -4105.46 ENERGY: 1801 2568.9132 3619.8227 5579.6511 10.2837 -90091.9873 2126.2632 0.0000 0.0000 0.0000 -76187.0533 0.0000 -76187.0533 -76187.0533 0.0000 -4354.0042 -4332.2527 329585.6008 -4354.0042 -4332.2527 LINE MINIMIZER BRACKET: DX 0.000530169 0.00106034 DU -1.9253 6.75505 DUDX -6748 -216.672 12965.4 PRESSURE: 1802 -4432.98 -108.918 -81.2531 -108.918 -4463.56 14.5947 -81.2531 14.5947 -4107.23 GPRESSURE: 1802 -4424.95 -111.419 -67.7138 -113.028 -4459.75 11.9144 -87.5582 13.6869 -4102.1 ENERGY: 1802 2556.4022 3616.4338 5579.9452 10.2198 -90082.8192 2126.0665 0.0000 0.0000 0.0000 -76193.7517 0.0000 -76193.7517 -76193.7517 0.0000 -4334.5911 -4328.9329 329585.6008 -4334.5911 -4328.9329 LINE MINIMIZER BRACKET: DX 0.000530169 0.000106034 DU -1.9253 0.056665 DUDX -6748 -216.672 1092.95 PRESSURE: 1803 -4431.64 -108.954 -81.8632 -108.954 -4461.8 14.3284 -81.8632 14.3284 -4106.41 GPRESSURE: 1803 -4425.06 -111.375 -68.3928 -113.007 -4459.14 12.0275 -88.412 13.7213 -4101.79 ENERGY: 1803 2555.6432 3616.2223 5579.9789 10.2170 -90081.9664 2126.0947 0.0000 0.0000 0.0000 -76193.8104 0.0000 -76193.8104 -76193.8104 0.0000 -4333.2834 -4328.6657 329585.6008 -4333.2834 -4328.6657 LINE MINIMIZER BRACKET: DX 1.52944e-05 9.07395e-05 DU -0.00200995 0.0586749 DUDX -216.672 -27.9022 1092.95 PRESSURE: 1804 -4431.76 -108.951 -81.8008 -108.951 -4461.95 14.359 -81.8008 14.359 -4106.48 GPRESSURE: 1804 -4425.04 -111.382 -68.3226 -113.011 -4459.18 12.0219 -88.3254 13.7221 -4101.81 ENERGY: 1804 2555.7157 3616.2426 5579.9755 10.2172 -90082.0402 2126.0915 0.0000 0.0000 0.0000 -76193.7977 0.0000 -76193.7977 -76193.7977 0.0000 -4333.3968 -4328.6781 329585.6008 -4333.3968 -4328.6781 LINE MINIMIZER BRACKET: DX 1.52944e-05 9.07395e-06 DU -0.00200995 0.0126572 DUDX -216.672 -27.9022 84.0832 PRESSURE: 1805 -4431.65 -108.953 -81.8576 -108.953 -4461.82 14.3314 -81.8576 14.3314 -4106.42 GPRESSURE: 1805 -4425.06 -111.376 -68.3866 -113.007 -4459.15 12.0268 -88.4038 13.7214 -4101.79 ENERGY: 1805 2555.6504 3616.2243 5579.9785 10.2170 -90081.9744 2126.0944 0.0000 0.0000 0.0000 -76193.8098 0.0000 -76193.8098 -76193.8098 0.0000 -4333.2954 -4328.6677 329585.6008 -4333.2954 -4328.6677 LINE MINIMIZER BRACKET: DX 1.52944e-05 9.07395e-07 DU -0.00200995 0.000600344 DUDX -216.672 -27.9022 -16.6899 PRESSURE: 1806 -4431.64 -108.954 -81.8632 -108.954 -4461.8 14.3284 -81.8632 14.3284 -4106.41 GPRESSURE: 1806 -4425.06 -111.375 -68.3928 -113.007 -4459.14 12.0275 -88.412 13.7213 -4101.79 ENERGY: 1806 2555.6432 3616.2223 5579.9789 10.2170 -90081.9664 2126.0947 0.0000 0.0000 0.0000 -76193.8104 0.0000 -76193.8104 -76193.8104 0.0000 -4333.2834 -4328.6657 329585.6008 -4333.2834 -4328.6657 LINE MINIMIZER REDUCING GRADIENT FROM 10746.2 TO 10.7462 PRESSURE: 1807 -4430.53 -105.989 -81.0223 -105.989 -4457.7 12.9048 -81.0223 12.9048 -4098.95 GPRESSURE: 1807 -4425.3 -107.693 -69.5954 -109.846 -4457.79 10.1534 -88.6211 12.4213 -4096.73 ENERGY: 1807 2554.9695 3614.8817 5579.7999 10.2092 -90083.8860 2125.4857 0.0000 0.0000 0.0000 -76198.5401 0.0000 -76198.5401 -76198.5401 0.0000 -4329.0612 -4326.6062 329585.6008 -4329.0612 -4326.6062 PRESSURE: 1808 -4431.96 -103.068 -80.3009 -103.068 -4456.32 11.3204 -80.3009 11.3204 -4093.96 GPRESSURE: 1808 -4425.66 -104.053 -70.8716 -106.732 -4456.72 8.17399 -88.8997 11.0339 -4091.93 ENERGY: 1808 2556.5120 3614.0985 5579.6536 10.2245 -90085.8607 2125.0880 0.0000 0.0000 0.0000 -76200.2841 0.0000 -76200.2841 -76200.2841 0.0000 -4327.4126 -4324.7707 329585.6008 -4327.4126 -4324.7707 PRESSURE: 1809 -4442.67 -97.2494 -78.7442 -97.2494 -4461.17 8.06722 -78.7442 8.06722 -4091.19 GPRESSURE: 1809 -4427.08 -96.8077 -73.1768 -100.539 -4454.91 4.3251 -89.1554 8.37515 -4082.88 ENERGY: 1809 2566.2374 3614.2019 5579.4598 10.3236 -90089.8581 2124.9487 0.0000 0.0000 0.0000 -76194.6866 0.0000 -76194.6866 -76194.6866 0.0000 -4331.6795 -4321.6231 329585.6008 -4331.6795 -4321.6231 LINE MINIMIZER BRACKET: DX 0.000581103 0.00116221 DU -1.74408 5.59749 DUDX -5588.48 -430.757 9913.26 PRESSURE: 1810 -4432.57 -102.443 -80.1472 -102.443 -4456.37 11.0238 -80.1472 11.0238 -4093.27 GPRESSURE: 1810 -4425.78 -103.284 -71.1103 -106.071 -4456.54 7.81094 -88.9376 10.7855 -4091.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2557.0862 3614.0087 5579.6283 10.2303 -90086.2756 2125.0343 0.0000 0.0000 0.0000 -76200.2879 0.0000 -76200.2879 -76200.2879 0.0000 -4327.4068 -4324.4467 329585.6008 -4327.4068 -4324.4467 LINE MINIMIZER BRACKET: DX 0.000116221 0.00104598 DU -0.0037226 5.60121 DUDX -430.757 601.329 9913.26 PRESSURE: 1811 -4432.26 -102.738 -80.2246 -102.738 -4456.35 11.1648 -80.2246 11.1648 -4093.59 GPRESSURE: 1811 -4425.71 -103.647 -71.0021 -106.383 -4456.64 7.98398 -88.9242 10.9046 -4091.45 ENERGY: 1811 2556.8026 3614.0485 5579.6402 10.2274 -90086.0772 2125.0587 0.0000 0.0000 0.0000 -76200.2998 0.0000 -76200.2998 -76200.2998 0.0000 -4327.3953 -4324.5980 329585.6008 -4327.3953 -4324.5980 LINE MINIMIZER BRACKET: DX 6.1049e-05 5.51715e-05 DU -0.0156435 0.0119209 DUDX -430.757 111.209 601.329 PRESSURE: 1812 -4432.21 -102.786 -80.2338 -102.786 -4456.35 11.1898 -80.2338 11.1898 -4093.63 GPRESSURE: 1812 -4425.7 -103.706 -70.9808 -106.434 -4456.66 8.01439 -88.9178 10.9253 -4091.52 ENERGY: 1812 2556.7570 3614.0557 5579.6422 10.2269 -90086.0464 2125.0630 0.0000 0.0000 0.0000 -76200.3015 0.0000 -76200.3015 -76200.3015 0.0000 -4327.3984 -4324.6263 329585.6008 -4327.3984 -4324.6263 LINE MINIMIZER BRACKET: DX 5.18109e-05 9.23814e-06 DU -0.0174027 0.00175921 DUDX -430.757 29.1455 111.209 PRESSURE: 1813 -4432.19 -102.821 -80.2326 -102.821 -4456.34 11.2001 -80.2326 11.2001 -4093.66 GPRESSURE: 1813 -4425.71 -103.748 -70.961 -106.47 -4456.66 8.02729 -88.9079 10.9333 -4091.56 ENERGY: 1813 2556.7317 3614.0598 5579.6433 10.2267 -90086.0279 2125.0654 0.0000 0.0000 0.0000 -76200.3009 0.0000 -76200.3009 -76200.3009 0.0000 -4327.3990 -4324.6405 329585.6008 -4327.3990 -4324.6405 LINE MINIMIZER BRACKET: DX 5.18109e-06 9.23814e-06 DU -0.000605039 0.00175921 DUDX -16.8668 29.1455 111.209 PRESSURE: 1814 -4432.21 -102.792 -80.232 -102.792 -4456.34 11.1874 -80.232 11.1874 -4093.63 GPRESSURE: 1814 -4425.7 -103.713 -70.9769 -106.44 -4456.65 8.01236 -88.9152 10.9225 -4091.52 ENERGY: 1814 2556.7545 3614.0561 5579.6423 10.2269 -90086.0406 2125.0632 0.0000 0.0000 0.0000 -76200.2975 0.0000 -76200.2975 -76200.2975 0.0000 -4327.3938 -4324.6230 329585.6008 -4327.3938 -4324.6230 LINE MINIMIZER BRACKET: DX 5.18109e-07 9.23814e-06 DU -0.00402277 0.00175921 DUDX 24.5487 29.1455 111.209 PRESSURE: 1815 -4432.21 -102.786 -80.2338 -102.786 -4456.35 11.1898 -80.2338 11.1898 -4093.63 GPRESSURE: 1815 -4425.7 -103.706 -70.9808 -106.434 -4456.66 8.01439 -88.9178 10.9253 -4091.52 ENERGY: 1815 2556.7570 3614.0557 5579.6422 10.2269 -90086.0464 2125.0630 0.0000 0.0000 0.0000 -76200.3015 0.0000 -76200.3015 -76200.3015 0.0000 -4327.3984 -4324.6263 329585.6008 -4327.3984 -4324.6263 LINE MINIMIZER REDUCING GRADIENT FROM 13004 TO 13.004 PRESSURE: 1816 -4426.89 -106.153 -82.5678 -106.153 -4457.95 11.7287 -82.5678 11.7287 -4093.17 GPRESSURE: 1816 -4425.02 -105.691 -73.4951 -109.343 -4460.03 9.30931 -89.5842 13.5224 -4091.3 ENERGY: 1816 2554.9867 3612.6199 5579.5000 10.2628 -90086.8884 2124.2851 0.0000 0.0000 0.0000 -76205.2338 0.0000 -76205.2338 -76205.2338 0.0000 -4326.0017 -4325.4486 329585.6008 -4326.0017 -4325.4486 PRESSURE: 1817 -4424.39 -109.589 -84.8919 -109.589 -4462.61 12.1299 -84.8919 12.1299 -4095.59 GPRESSURE: 1817 -4424.34 -107.754 -75.9244 -112.329 -4463.54 10.5079 -90.1655 16.0225 -4091.31 ENERGY: 1817 2555.9185 3611.8593 5579.3993 10.3263 -90087.6607 2123.7742 0.0000 0.0000 0.0000 -76206.3831 0.0000 -76206.3831 -76206.3831 0.0000 -4327.5317 -4326.3965 329585.6008 -4327.5317 -4326.3965 PRESSURE: 1818 -4428.89 -116.803 -89.5967 -116.803 -4481.61 12.8992 -89.5967 12.8992 -4109.37 GPRESSURE: 1818 -4424.07 -112.218 -80.6477 -118.664 -4471.55 12.965 -91.1359 21.1157 -4092.16 ENERGY: 1818 2565.8978 3612.3671 5579.3212 10.5385 -90089.5223 2123.5848 0.0000 0.0000 0.0000 -76197.8129 0.0000 -76197.8129 -76197.8129 0.0000 -4339.9586 -4329.2621 329585.6008 -4339.9586 -4329.2621 LINE MINIMIZER BRACKET: DX 0.000520775 0.00104155 DU -1.14927 8.57025 DUDX -5980.13 1056.38 15214.9 PRESSURE: 1819 -4424.61 -109.014 -84.5626 -109.014 -4461.66 12.068 -84.5626 12.068 -4094.99 GPRESSURE: 1819 -4424.45 -107.398 -75.5823 -111.825 -4462.98 10.3131 -90.1242 15.6169 -4091.28 ENERGY: 1819 2555.5844 3611.9366 5579.4128 10.3141 -90087.5415 2123.8385 0.0000 0.0000 0.0000 -76206.4551 0.0000 -76206.4551 -76206.4551 0.0000 -4327.0871 -4326.2362 329585.6008 -4327.0871 -4326.2362 LINE MINIMIZER BRACKET: DX 0.000436482 8.42933e-05 DU -1.22122 0.0719458 DUDX -5980.13 -84.048 1056.38 PRESSURE: 1820 -4424.6 -109.068 -84.605 -109.068 -4461.75 12.0743 -84.605 12.0743 -4095.05 GPRESSURE: 1820 -4424.46 -107.43 -75.6263 -111.872 -4463.04 10.3336 -90.1373 15.6575 -4091.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2555.6146 3611.9281 5579.4114 10.3153 -90087.5598 2123.8318 0.0000 0.0000 0.0000 -76206.4586 0.0000 -76206.4586 -76206.4586 0.0000 -4327.1355 -4326.2596 329585.6008 -4327.1355 -4326.2596 LINE MINIMIZER BRACKET: DX 8.42933e-06 7.58639e-05 DU -0.0035914 0.0755372 DUDX -84.048 29.9848 1056.38 PRESSURE: 1821 -4424.6 -109.061 -84.6034 -109.061 -4461.75 12.0718 -84.6034 12.0718 -4095.05 GPRESSURE: 1821 -4424.46 -107.426 -75.6245 -111.866 -4463.03 10.3296 -90.1388 15.6516 -4091.29 ENERGY: 1821 2555.6116 3611.9289 5579.4116 10.3152 -90087.5585 2123.8324 0.0000 0.0000 0.0000 -76206.4589 0.0000 -76206.4589 -76206.4589 0.0000 -4327.1312 -4326.2577 329585.6008 -4327.1312 -4326.2577 LINE MINIMIZER BRACKET: DX 7.58639e-06 8.42933e-07 DU -0.00380033 0.000208932 DUDX -84.048 18.6138 29.9848 PRESSURE: 1822 -4424.6 -109.059 -84.5997 -109.059 -4461.74 12.0715 -84.5997 12.0715 -4095.04 GPRESSURE: 1822 -4424.46 -107.425 -75.6206 -111.864 -4463.03 10.3282 -90.1377 15.6482 -4091.29 ENERGY: 1822 2555.6088 3611.9297 5579.4117 10.3151 -90087.5571 2123.8330 0.0000 0.0000 0.0000 -76206.4589 0.0000 -76206.4589 -76206.4589 0.0000 -4327.1272 -4326.2560 329585.6008 -4327.1272 -4326.2560 LINE MINIMIZER BRACKET: DX 6.82775e-06 7.58639e-07 DU -0.00382769 2.73617e-05 DUDX -84.048 8.36209 18.6138 LINE MINIMIZER REDUCING GRADIENT FROM 12084.7 TO 12.0847 PRESSURE: 1823 -4425.36 -108.597 -84.501 -108.597 -4461.32 7.84901 -84.501 7.84901 -4095.11 GPRESSURE: 1823 -4425.99 -106.279 -75.6998 -110.938 -4459.24 6.1789 -88.26 12.3783 -4091.86 ENERGY: 1823 2555.0297 3610.4673 5579.2544 10.2834 -90089.3947 2122.9577 0.0000 0.0000 0.0000 -76211.4021 0.0000 -76211.4021 -76211.4021 0.0000 -4327.2642 -4325.6965 329585.6008 -4327.2642 -4325.6965 PRESSURE: 1824 -4428.89 -108.17 -84.4981 -108.17 -4463.93 3.64404 -84.4981 3.64404 -4097.82 GPRESSURE: 1824 -4427.6 -105.173 -75.8492 -110.048 -4455.76 2.08606 -86.4314 9.1575 -4092.56 ENERGY: 1824 2556.5917 3609.5753 5579.1246 10.2697 -90091.3041 2122.3437 0.0000 0.0000 0.0000 -76213.3990 0.0000 -76213.3990 -76213.3990 0.0000 -4330.2105 -4325.3083 329585.6008 -4330.2105 -4325.3083 PRESSURE: 1825 -4444.55 -107.381 -84.5255 -107.381 -4477.8 -5.03561 -84.5255 -5.03561 -4111.6 GPRESSURE: 1825 -4431.47 -103.051 -76.1126 -108.354 -4449.29 -6.25012 -82.7248 2.57266 -4094.75 ENERGY: 1825 2566.1632 3609.5064 5578.9468 10.2956 -90095.4567 2121.9286 0.0000 0.0000 0.0000 -76208.6161 0.0000 -76208.6161 -76208.6161 0.0000 -4344.6503 -4325.1701 329585.6008 -4344.6503 -4325.1701 LINE MINIMIZER BRACKET: DX 0.00053798 0.00107596 DU -1.99693 4.78294 DUDX -6590.23 -1075.72 10045.7 PRESSURE: 1826 -4429.96 -108.063 -84.4989 -108.063 -4464.8 2.78658 -84.4989 2.78658 -4098.66 GPRESSURE: 1826 -4427.97 -104.929 -75.8773 -109.85 -4455.09 1.25922 -86.0642 8.50412 -4092.71 ENERGY: 1826 2557.1614 3609.4654 5579.1020 10.2691 -90091.6985 2122.2529 0.0000 0.0000 0.0000 -76213.4477 0.0000 -76213.4477 -76213.4477 0.0000 -4331.1412 -4325.2548 329585.6008 -4331.1412 -4325.2548 LINE MINIMIZER BRACKET: DX 0.000107596 0.000968364 DU -0.0486468 4.83159 DUDX -1075.72 30.2526 10045.7 PRESSURE: 1827 -4429.84 -108.063 -84.502 -108.063 -4464.71 2.86946 -84.502 2.86946 -4098.59 GPRESSURE: 1827 -4427.92 -104.942 -75.8777 -109.86 -4455.16 1.33787 -86.1048 8.56561 -4092.7 ENERGY: 1827 2557.1006 3609.4753 5579.1042 10.2692 -90091.6614 2122.2615 0.0000 0.0000 0.0000 -76213.4505 0.0000 -76213.4505 -76213.4505 0.0000 -4331.0460 -4325.2623 329585.6008 -4331.0460 -4325.2623 LINE MINIMIZER BRACKET: DX 9.68364e-05 1.07596e-05 DU -0.0515255 0.00287871 DUDX -1075.72 -80.375 30.2526 PRESSURE: 1828 -4429.86 -108.066 -84.5004 -108.066 -4464.73 2.86128 -84.5004 2.86128 -4098.6 GPRESSURE: 1828 -4427.93 -104.945 -75.8765 -109.862 -4455.16 1.33018 -86.099 8.56002 -4092.7 ENERGY: 1828 2557.1076 3609.4742 5579.1039 10.2692 -90091.6692 2122.2605 0.0000 0.0000 0.0000 -76213.4538 0.0000 -76213.4538 -76213.4538 0.0000 -4331.0611 -4325.2657 329585.6008 -4331.0611 -4325.2657 LINE MINIMIZER BRACKET: DX 1.24281e-06 9.51679e-06 DU -0.00329005 0.00616876 DUDX -80.375 -67.6323 30.2526 PRESSURE: 1829 -4429.87 -108.063 -84.502 -108.063 -4464.74 2.85025 -84.502 2.85025 -4098.6 GPRESSURE: 1829 -4427.94 -104.94 -75.8783 -109.858 -4455.16 1.32004 -86.0974 8.55079 -4092.71 ENERGY: 1829 2557.1129 3609.4733 5579.1037 10.2692 -90091.6735 2122.2597 0.0000 0.0000 0.0000 -76213.4546 0.0000 -76213.4546 -76213.4546 0.0000 -4331.0707 -4325.2663 329585.6008 -4331.0707 -4325.2663 LINE MINIMIZER BRACKET: DX 9.51679e-07 8.56511e-06 DU -0.000812815 0.00698157 DUDX -67.6323 -57.8658 30.2526 PRESSURE: 1830 -4429.88 -108.063 -84.5034 -108.063 -4464.75 2.84303 -84.5034 2.84303 -4098.61 GPRESSURE: 1830 -4427.94 -104.939 -75.8799 -109.857 -4455.15 1.31325 -86.0957 8.54537 -4092.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2557.1178 3609.4725 5579.1036 10.2692 -90091.6767 2122.2591 0.0000 0.0000 0.0000 -76213.4547 0.0000 -76213.4547 -76213.4547 0.0000 -4331.0785 -4325.2659 329585.6008 -4331.0785 -4325.2659 LINE MINIMIZER BRACKET: DX 8.56511e-07 7.7086e-06 DU -5.68408e-05 0.00703841 DUDX -57.8658 -49.0548 30.2526 PRESSURE: 1831 -4429.89 -108.063 -84.5014 -108.063 -4464.75 2.83822 -84.5014 2.83822 -4098.62 GPRESSURE: 1831 -4427.94 -104.938 -75.8779 -109.856 -4455.15 1.30869 -86.0906 8.54228 -4092.71 ENERGY: 1831 2557.1221 3609.4718 5579.1034 10.2692 -90091.6796 2122.2584 0.0000 0.0000 0.0000 -76213.4547 0.0000 -76213.4547 -76213.4547 0.0000 -4331.0855 -4325.2656 329585.6008 -4331.0855 -4325.2656 LINE MINIMIZER BRACKET: DX 8.56511e-07 7.7086e-07 DU -5.68408e-05 3.0481e-05 DUDX -57.8658 -49.0548 -41.1517 PRESSURE: 1832 -4429.88 -108.063 -84.5034 -108.063 -4464.75 2.84303 -84.5034 2.84303 -4098.61 GPRESSURE: 1832 -4427.94 -104.939 -75.8799 -109.857 -4455.15 1.31325 -86.0957 8.54537 -4092.71 ENERGY: 1832 2557.1178 3609.4725 5579.1036 10.2692 -90091.6767 2122.2591 0.0000 0.0000 0.0000 -76213.4547 0.0000 -76213.4547 -76213.4547 0.0000 -4331.0785 -4325.2659 329585.6008 -4331.0785 -4325.2659 LINE MINIMIZER REDUCING GRADIENT FROM 10565 TO 10.565 PRESSURE: 1833 -4435.81 -105.628 -84.1669 -105.628 -4474.89 2.82685 -84.1669 2.82685 -4103.6 GPRESSURE: 1833 -4428.15 -103.586 -77.9963 -108.69 -4460 0.614883 -87.3399 7.19204 -4095.1 ENERGY: 1833 2557.3519 3608.9113 5578.9379 10.1430 -90095.8715 2122.3585 0.0000 0.0000 0.0000 -76218.1689 0.0000 -76218.1689 -76218.1689 0.0000 -4338.1008 -4327.7504 329585.6008 -4338.1008 -4327.7504 PRESSURE: 1834 -4444.32 -103.15 -83.7978 -103.15 -4487.6 2.84131 -83.7978 2.84131 -4110.88 GPRESSURE: 1834 -4428.61 -102.224 -80.0618 -107.508 -4465.05 0.0212945 -88.5238 5.9454 -4097.65 ENERGY: 1834 2559.4498 3608.8843 5578.8006 10.0396 -90100.1728 2122.6952 0.0000 0.0000 0.0000 -76220.3034 0.0000 -76220.3034 -76220.3034 0.0000 -4347.6020 -4330.4365 329585.6008 -4347.6020 -4330.4365 PRESSURE: 1835 -4468.26 -98.1116 -83.2129 -98.1116 -4520.31 2.41886 -83.2129 2.41886 -4132.35 GPRESSURE: 1835 -4429.57 -99.5228 -84.2988 -105.144 -4475.32 -1.42365 -90.9987 3.20962 -4103.25 ENERGY: 1835 2569.2478 3610.4360 5578.6116 9.9002 -90108.7718 2124.1031 0.0000 0.0000 0.0000 -76216.4730 0.0000 -76216.4730 -76216.4730 0.0000 -4373.6397 -4336.0495 329585.6008 -4373.6397 -4336.0495 LINE MINIMIZER BRACKET: DX 0.000570353 0.00114071 DU -2.13453 3.83041 DUDX -5956.8 -1337.08 7959.32 PRESSURE: 1836 -4447.08 -102.421 -83.7145 -102.421 -4491.65 2.82256 -83.7145 2.82256 -4113.35 GPRESSURE: 1836 -4428.66 -101.824 -80.6645 -107.15 -4466.48 -0.161737 -88.88 5.57685 -4098.39 ENERGY: 1836 2560.3884 3608.9744 5578.7667 10.0143 -90101.3595 2122.8352 0.0000 0.0000 0.0000 -76220.3805 0.0000 -76220.3805 -76220.3805 0.0000 -4350.6928 -4331.1741 329585.6008 -4350.6928 -4331.1741 LINE MINIMIZER BRACKET: DX 0.000162429 0.000978277 DU -0.0770917 3.90751 DUDX -1337.08 -18.8547 7959.32 PRESSURE: 1837 -4448.95 -101.999 -83.6178 -101.999 -4494.24 2.78534 -83.6178 2.78534 -4114.93 GPRESSURE: 1837 -4428.81 -101.595 -80.9822 -106.956 -4467.4 -0.295551 -89.0478 5.33312 -4098.85 ENERGY: 1837 2561.0268 3609.0496 5578.7474 9.9999 -90102.1278 2122.9291 0.0000 0.0000 0.0000 -76220.3749 0.0000 -76220.3749 -76220.3749 0.0000 -4352.7089 -4331.6841 329585.6008 -4352.7089 -4331.6841 LINE MINIMIZER BRACKET: DX 0.000162429 9.78277e-05 DU -0.0770917 0.00556912 DUDX -1337.08 -18.8547 776.085 PRESSURE: 1838 -4447.32 -102.371 -83.7039 -102.371 -4491.96 2.82343 -83.7039 2.82343 -4113.52 GPRESSURE: 1838 -4428.68 -101.797 -80.7067 -107.128 -4466.58 -0.17384 -88.9024 5.55119 -4098.42 ENERGY: 1838 2560.4649 3608.9829 5578.7643 10.0125 -90101.4472 2122.8465 0.0000 0.0000 0.0000 -76220.3762 0.0000 -76220.3762 -76220.3762 0.0000 -4350.9306 -4331.2279 329585.6008 -4350.9306 -4331.2279 LINE MINIMIZER BRACKET: DX 0.000162429 1.21698e-05 DU -0.0770917 0.00430824 DUDX -1337.08 -18.8547 79.9651 PRESSURE: 1839 -4447.1 -102.419 -83.7128 -102.419 -4491.68 2.82277 -83.7128 2.82277 -4113.36 GPRESSURE: 1839 -4428.66 -101.824 -80.6687 -107.151 -4466.49 -0.162894 -88.8814 5.57444 -4098.39 ENERGY: 1839 2560.3960 3608.9752 5578.7665 10.0141 -90101.3668 2122.8363 0.0000 0.0000 0.0000 -76220.3786 0.0000 -76220.3786 -76220.3786 0.0000 -4350.7147 -4331.1777 329585.6008 -4350.7147 -4331.1777 LINE MINIMIZER BRACKET: DX 0.000162429 1.21698e-06 DU -0.0770917 0.00188662 DUDX -1337.08 -18.8547 -8.99387 PRESSURE: 1840 -4447.08 -102.421 -83.7145 -102.421 -4491.65 2.82256 -83.7145 2.82256 -4113.35 GPRESSURE: 1840 -4428.66 -101.824 -80.6645 -107.15 -4466.48 -0.161738 -88.88 5.57685 -4098.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2560.3884 3608.9744 5578.7667 10.0143 -90101.3595 2122.8352 0.0000 0.0000 0.0000 -76220.3805 0.0000 -76220.3805 -76220.3805 0.0000 -4350.6928 -4331.1740 329585.6008 -4350.6928 -4331.1740 LINE MINIMIZER REDUCING GRADIENT FROM 11393.5 TO 11.3935 PRESSURE: 1841 -4446.61 -103.353 -84.0872 -103.353 -4497.77 2.8916 -84.0872 2.8916 -4118.56 GPRESSURE: 1841 -4429.09 -103.122 -82.2383 -109.075 -4473.97 0.0598743 -88.8387 5.28506 -4102.51 ENERGY: 1841 2558.5806 3609.6041 5578.5917 9.9718 -90104.7570 2122.8740 0.0000 0.0000 0.0000 -76225.1348 0.0000 -76225.1348 -76225.1348 0.0000 -4354.3118 -4335.1901 329585.6008 -4354.3118 -4335.1901 PRESSURE: 1842 -4448.7 -104.443 -84.4367 -104.443 -4506.37 2.90958 -84.4367 2.90958 -4126.09 GPRESSURE: 1842 -4429.62 -104.594 -83.7694 -111.167 -4481.46 0.285052 -88.7426 4.98378 -4106.73 ENERGY: 1842 2558.9649 3610.7340 5578.4424 9.9509 -90108.1192 2123.1787 0.0000 0.0000 0.0000 -76226.8484 0.0000 -76226.8484 -76226.8484 0.0000 -4360.3884 -4339.2696 329585.6008 -4360.3884 -4339.2696 PRESSURE: 1843 -4460.5 -106.644 -85.0655 -106.644 -4532.09 2.91937 -85.0655 2.91937 -4148.61 GPRESSURE: 1843 -4430.93 -107.615 -86.7155 -115.411 -4497.43 0.878411 -88.3992 4.4925 -4115.92 ENERGY: 1843 2566.3136 3614.4965 5578.2213 9.9747 -90115.1723 2124.6132 0.0000 0.0000 0.0000 -76221.5529 0.0000 -76221.5529 -76221.5529 0.0000 -4380.4001 -4348.0916 329585.6008 -4380.4001 -4348.0916 LINE MINIMIZER BRACKET: DX 0.000542385 0.00108477 DU -1.71354 5.29547 DUDX -5976.69 -548.84 10365.6 PRESSURE: 1844 -4449.42 -104.648 -84.4984 -104.648 -4508.52 2.92865 -84.4984 2.92865 -4127.97 GPRESSURE: 1844 -4429.73 -104.878 -84.0622 -111.575 -4483.08 0.35177 -88.7109 4.94356 -4107.68 ENERGY: 1844 2559.3048 3611.0200 5578.4157 9.9493 -90108.8500 2123.2722 0.0000 0.0000 0.0000 -76226.8881 0.0000 -76226.8881 -76226.8881 0.0000 -4361.9716 -4340.1641 329585.6008 -4361.9716 -4340.1641 LINE MINIMIZER BRACKET: DX 0.000108477 0.000976293 DU -0.0397306 5.3352 DUDX -548.84 538.932 10365.6 PRESSURE: 1845 -4449.17 -104.579 -84.5024 -104.579 -4507.87 2.91093 -84.5024 2.91093 -4127.37 GPRESSURE: 1845 -4429.67 -104.785 -83.9997 -111.445 -4482.61 0.318604 -88.7429 4.94391 -4107.36 ENERGY: 1845 2559.1944 3610.9327 5578.4235 9.9497 -90108.6166 2123.2432 0.0000 0.0000 0.0000 -76226.8731 0.0000 -76226.8731 -76226.8731 0.0000 -4361.4712 -4339.8788 329585.6008 -4361.4712 -4339.8788 LINE MINIMIZER BRACKET: DX 3.22925e-05 0.000976293 DU -0.0150351 5.3352 DUDX 214.986 538.932 10365.6 PRESSURE: 1846 -4449.42 -104.648 -84.4984 -104.648 -4508.52 2.92865 -84.4984 2.92865 -4127.97 GPRESSURE: 1846 -4429.73 -104.878 -84.0622 -111.575 -4483.08 0.35177 -88.7109 4.94356 -4107.68 ENERGY: 1846 2559.3048 3611.0200 5578.4157 9.9493 -90108.8500 2123.2722 0.0000 0.0000 0.0000 -76226.8881 0.0000 -76226.8881 -76226.8881 0.0000 -4361.9716 -4340.1641 329585.6008 -4361.9716 -4340.1641 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 14428.9 TO 14.4289 PRESSURE: 1847 -4407.51 -111.32 -97.9949 -111.32 -4328.93 -2.13699 -97.9949 -2.13699 -4017.43 GPRESSURE: 1847 -4481.23 -90.1647 -83.7934 -97.1877 -4386.4 1.01071 -81.1086 5.92294 -4084.76 ENERGY: 1847 2708.6608 3633.8305 5577.9844 10.7955 -90100.0488 2119.7321 0.0000 0.0000 0.0000 -76049.0456 0.0000 -76049.0456 -76049.0456 0.0000 -4251.2900 -4317.4641 329585.6008 -4251.2900 -4317.4641 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 177.843 DUDX -14428.9 -14428.9 101218 PRESSURE: 1848 -4440.02 -105.277 -86.724 -105.277 -4482.92 1.95966 -86.724 1.95966 -4110.16 GPRESSURE: 1848 -4432.76 -102.719 -84.4802 -109.463 -4468.56 0.0501796 -88.2082 4.67385 -4101.74 ENERGY: 1848 2556.4435 3609.9112 5578.2606 9.9876 -90107.7614 2122.6061 0.0000 0.0000 0.0000 -76230.5524 0.0000 -76230.5524 -76230.5524 0.0000 -4344.3650 -4334.3547 329585.6008 -4344.3650 -4334.3547 LINE MINIMIZER BRACKET: DX 0.000510831 0.00358517 DU -3.66431 181.507 DUDX -14428.9 6.84836 101218 LINE MINIMIZER REDUCING GRADIENT FROM 7498.46 TO 7.49846 PRESSURE: 1849 -4426.56 -107.436 -85.3844 -107.436 -4473.77 2.43587 -85.3844 2.43587 -4098.43 GPRESSURE: 1849 -4430.94 -103.061 -81.7 -109.836 -4470.55 0.823039 -84.7662 5.19897 -4099.69 ENERGY: 1849 2554.1006 3610.3511 5578.1494 10.0289 -90108.9049 2121.8068 0.0000 0.0000 0.0000 -76234.4680 0.0000 -76234.4680 -76234.4680 0.0000 -4332.9180 -4333.7263 329585.6008 -4332.9180 -4333.7263 PRESSURE: 1850 -4413.46 -109.586 -84.023 -109.586 -4464.97 2.89224 -84.023 2.89224 -4087.08 GPRESSURE: 1850 -4429.14 -103.409 -78.9089 -110.212 -4472.56 1.59127 -81.3076 5.71922 -4097.71 TIMING: 1850 CPU: 269.869, 0.143626/step Wall: 269.869, 0.143626/step, 0.0857769 hours remaining, 2579.156250 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: 1850 2552.9124 3611.3185 5578.0613 10.0990 -90109.9982 2121.0707 0.0000 0.0000 0.0000 -76236.5363 0.0000 -76236.5363 -76236.5363 0.0000 -4321.8374 -4333.1357 329585.6008 -4321.8374 -4333.1357 PRESSURE: 1851 -4388.8 -113.898 -81.1867 -113.898 -4448.62 3.8672 -81.1867 3.8672 -4065.68 GPRESSURE: 1851 -4426.05 -104.18 -73.2331 -111.029 -4476.88 3.2335 -74.3018 6.86042 -4094.08 ENERGY: 1851 2554.0017 3614.8350 5577.9533 10.3266 -90112.2535 2119.7878 0.0000 0.0000 0.0000 -76235.3491 0.0000 -76235.3491 -76235.3491 0.0000 -4301.0336 -4332.3357 329585.6008 -4301.0336 -4332.3357 LINE MINIMIZER BRACKET: DX 0.000640087 0.00128017 DU -2.06836 1.1872 DUDX -4688.54 -1878.19 3743.99 PRESSURE: 1852 -4404.97 -111.049 -83.085 -111.049 -4459.34 3.19649 -83.085 3.19649 -4079.76 GPRESSURE: 1852 -4428.03 -103.679 -77.0166 -110.498 -4473.99 2.11372 -78.9708 6.0722 -4096.48 ENERGY: 1852 2552.7624 3612.2607 5578.0150 10.1621 -90110.7614 2120.6133 0.0000 0.0000 0.0000 -76236.9478 0.0000 -76236.9478 -76236.9478 0.0000 -4314.6939 -4332.8346 329585.6008 -4314.6939 -4332.8346 LINE MINIMIZER BRACKET: DX 0.000428509 0.000851666 DU -0.411481 1.59868 DUDX -1878.19 3.43549 3743.99 LINE MINIMIZER REDUCING GRADIENT FROM 13919.8 TO 13.9198 PRESSURE: 1853 -4406.23 -110.748 -84.0015 -110.748 -4453.23 5.60328 -84.0015 5.60328 -4077.75 GPRESSURE: 1853 -4427.04 -104.578 -79.779 -111.59 -4469.12 4.13175 -81.8063 7.71247 -4092.89 ENERGY: 1853 2552.1501 3614.0533 5577.9568 10.1186 -90116.2375 2120.0526 0.0000 0.0000 0.0000 -76241.9061 0.0000 -76241.9061 -76241.9061 0.0000 -4312.4032 -4329.6847 329585.6008 -4312.4032 -4329.6847 PRESSURE: 1854 -4408.07 -110.466 -84.929 -110.466 -4447.67 8.00516 -84.929 8.00516 -4076.25 GPRESSURE: 1854 -4426.22 -105.506 -82.5511 -112.708 -4464.36 6.16037 -84.6538 9.35937 -4089.37 ENERGY: 1854 2552.8923 3616.2304 5577.9132 10.0889 -90121.7498 2119.5877 0.0000 0.0000 0.0000 -76245.0373 0.0000 -76245.0373 -76245.0373 0.0000 -4310.6641 -4326.6489 329585.6008 -4310.6641 -4326.6489 PRESSURE: 1855 -4413.2 -109.956 -86.7253 -109.956 -4437.82 12.6491 -86.7253 12.6491 -4074.79 GPRESSURE: 1855 -4424.73 -107.456 -88.0355 -115.029 -4454.8 10.0817 -90.2976 12.5259 -4082.5 ENERGY: 1855 2558.4451 3621.7363 5577.8701 10.0707 -90132.6803 2118.9447 0.0000 0.0000 0.0000 -76245.6134 0.0000 -76245.6134 -76245.6134 0.0000 -4308.6039 -4320.6792 329585.6008 -4308.6039 -4320.6792 PRESSURE: 1856 -4429.51 -108.987 -90.0654 -108.987 -4424.06 21.706 -90.0654 21.706 -4078.12 GPRESSURE: 1856 -4422.63 -111.558 -98.7327 -119.864 -4436.42 17.8234 -101.33 18.7602 -4069.62 ENERGY: 1856 2585.8625 3637.3430 5577.9601 10.2002 -90154.5099 2118.8022 0.0000 0.0000 0.0000 -76224.3418 0.0000 -76224.3418 -76224.3418 0.0000 -4310.5651 -4309.5549 329585.6008 -4310.5651 -4309.5549 LINE MINIMIZER BRACKET: DX 0.000847456 0.00169491 DU -0.576189 21.2716 DUDX -5109.05 3707.34 21368.7 PRESSURE: 1857 -4410.8 -110.143 -85.9626 -110.143 -4441.73 10.7068 -85.9626 10.7068 -4075.15 GPRESSURE: 1857 -4425.33 -106.597 -85.7148 -114.014 -4458.8 8.44046 -87.9086 11.2026 -4085.36 ENERGY: 1857 2555.4368 3619.2228 5577.8811 10.0717 -90128.0621 2119.1697 0.0000 0.0000 0.0000 -76246.2800 0.0000 -76246.2800 -76246.2800 0.0000 -4309.2259 -4323.1654 329585.6008 -4309.2259 -4323.1654 LINE MINIMIZER BRACKET: DX 0.000489394 0.000358062 DU -1.24273 0.666545 DUDX -5109.05 -18.5375 3707.34 PRESSURE: 1858 -4411.02 -110.123 -86.0438 -110.123 -4441.31 10.9089 -86.0438 10.9089 -4075.08 GPRESSURE: 1858 -4425.26 -106.681 -85.9514 -114.115 -4458.39 8.61197 -88.1522 11.3434 -4085.06 ENERGY: 1858 2555.6940 3619.4618 5577.8796 10.0711 -90128.5138 2119.1442 0.0000 0.0000 0.0000 -76246.2631 0.0000 -76246.2631 -76246.2631 0.0000 -4309.1354 -4322.9028 329585.6008 -4309.1354 -4322.9028 LINE MINIMIZER BRACKET: DX 0.000489394 3.58062e-05 DU -1.24273 0.0168537 DUDX -5109.05 -18.5375 353.973 PRESSURE: 1859 -4410.83 -110.142 -85.9697 -110.142 -4441.69 10.7279 -85.9697 10.7279 -4075.14 GPRESSURE: 1859 -4425.33 -106.606 -85.7373 -114.026 -4458.76 8.45828 -87.9318 11.2178 -4085.33 ENERGY: 1859 2555.4621 3619.2466 5577.8810 10.0716 -90128.1096 2119.1672 0.0000 0.0000 0.0000 -76246.2812 0.0000 -76246.2812 -76246.2812 0.0000 -4309.2193 -4323.1417 329585.6008 -4309.2193 -4323.1417 LINE MINIMIZER BRACKET: DX 3.58062e-06 3.22255e-05 DU -0.00120934 0.018063 DUDX -18.5375 18.7087 353.973 PRESSURE: 1860 -4410.83 -110.142 -85.9697 -110.142 -4441.69 10.7266 -85.9697 10.7266 -4075.14 GPRESSURE: 1860 -4425.33 -106.605 -85.7357 -114.024 -4458.77 8.45724 -87.9303 11.2169 -4085.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2555.4595 3619.2442 5577.8810 10.0716 -90128.1055 2119.1674 0.0000 0.0000 0.0000 -76246.2818 0.0000 -76246.2818 -76246.2818 0.0000 -4309.2208 -4323.1449 329585.6008 -4309.2208 -4323.1449 LINE MINIMIZER BRACKET: DX 3.22255e-06 3.58062e-07 DU -0.0017654 0.00055606 DUDX -18.5375 14.9822 18.7087 PRESSURE: 1861 -4410.82 -110.143 -85.969 -110.143 -4441.7 10.7248 -85.969 10.7248 -4075.14 GPRESSURE: 1861 -4425.33 -106.605 -85.7336 -114.024 -4458.77 8.45573 -87.9281 11.2157 -4085.34 ENERGY: 1861 2555.4573 3619.2421 5577.8810 10.0716 -90128.1014 2119.1677 0.0000 0.0000 0.0000 -76246.2818 0.0000 -76246.2818 -76246.2818 0.0000 -4309.2215 -4323.1472 329585.6008 -4309.2215 -4323.1472 LINE MINIMIZER BRACKET: DX 2.9003e-06 3.22255e-07 DU -0.00181155 4.61519e-05 DUDX -18.5375 11.6296 14.9822 LINE MINIMIZER REDUCING GRADIENT FROM 16946.2 TO 16.9462 PRESSURE: 1862 -4419.12 -108.38 -80.9216 -108.38 -4457.73 12.2615 -80.9216 12.2615 -4085.13 GPRESSURE: 1862 -4425.61 -105.772 -82.5617 -111.86 -4472.62 9.20407 -85.0835 10.7404 -4092.06 ENERGY: 1862 2557.1814 3621.8994 5577.6987 9.9229 -90140.6596 2119.0831 0.0000 0.0000 0.0000 -76254.8740 0.0000 -76254.8740 -76254.8740 0.0000 -4320.6621 -4330.0947 329585.6008 -4320.6621 -4330.0947 PRESSURE: 1863 -4430.43 -106.64 -75.8417 -106.64 -4476.53 13.7651 -75.8417 13.7651 -4097.82 GPRESSURE: 1863 -4426.4 -105.015 -79.2844 -109.762 -4486.72 9.86722 -82.1217 10.1858 -4099.06 ENERGY: 1863 2565.7587 3626.2647 5577.5796 9.8252 -90153.1808 2119.5379 0.0000 0.0000 0.0000 -76254.2147 0.0000 -76254.2147 -76254.2147 0.0000 -4334.9282 -4337.3954 329585.6008 -4334.9282 -4337.3954 LINE MINIMIZER BRACKET: DX 0.000780017 0.000780017 DU -8.59224 0.659312 DUDX -16946.2 -5096.83 6753.85 PRESSURE: 1864 -4423.61 -107.61 -78.7406 -107.61 -4465.42 12.9471 -78.7406 12.9471 -4090.25 GPRESSURE: 1864 -4425.89 -105.416 -81.1649 -110.931 -4478.6 9.53626 -83.8218 10.5514 -4095.03 ENERGY: 1864 2560.0204 3623.5625 5577.6398 9.8747 -90146.0275 2119.2122 0.0000 0.0000 0.0000 -76255.7178 0.0000 -76255.7178 -76255.7178 0.0000 -4326.4265 -4333.1732 329585.6008 -4326.4265 -4333.1732 LINE MINIMIZER BRACKET: DX 0.00033453 0.000445487 DU -0.843777 1.50309 DUDX -5096.83 -14.9985 6753.85 LINE MINIMIZER REDUCING GRADIENT FROM 18089.6 TO 18.0896 PRESSURE: 1865 -4422.06 -109.712 -80.5419 -109.712 -4460.91 12.5124 -80.5419 12.5124 -4090.33 GPRESSURE: 1865 -4428.84 -107.4 -81.2005 -112.284 -4475.98 8.87997 -84.2058 9.7219 -4098.21 ENERGY: 1865 2557.3376 3622.3115 5577.5760 9.8529 -90147.5873 2119.2948 0.0000 0.0000 0.0000 -76261.2145 0.0000 -76261.2145 -76261.2145 0.0000 -4324.4338 -4334.3426 329585.6008 -4324.4338 -4334.3426 PRESSURE: 1866 -4421.24 -111.876 -82.3195 -111.876 -4456.89 12.1559 -82.3195 12.1559 -4091.04 GPRESSURE: 1866 -4431.83 -109.46 -81.2016 -113.712 -4473.15 8.29407 -84.5533 8.967 -4101.35 ENERGY: 1866 2556.3107 3621.4657 5577.5343 9.8554 -90149.0408 2119.5296 0.0000 0.0000 0.0000 -76264.3450 0.0000 -76264.3450 -76264.3450 0.0000 -4323.0587 -4335.4428 329585.6008 -4323.0587 -4335.4428 PRESSURE: 1867 -4422.12 -116.146 -85.7582 -116.146 -4451.21 11.4224 -85.7582 11.4224 -4094.72 GPRESSURE: 1867 -4438.22 -113.555 -81.0551 -116.536 -4467.8 7.0841 -85.0916 7.40617 -4107.87 ENERGY: 1867 2559.2274 3620.9895 5577.5180 9.9344 -90152.0738 2120.4552 0.0000 0.0000 0.0000 -76263.9493 0.0000 -76263.9493 -76263.9493 0.0000 -4322.6837 -4337.9631 329585.6008 -4322.6837 -4337.9631 LINE MINIMIZER BRACKET: DX 0.000364695 0.000729391 DU -3.13049 0.395667 DUDX -11876.9 -5663.08 6771.6 PRESSURE: 1868 -4421.3 -113.833 -83.9183 -113.833 -4453.95 11.8098 -83.9183 11.8098 -4092.35 GPRESSURE: 1868 -4434.75 -111.332 -81.1721 -115.004 -4470.7 7.73035 -84.835 8.24522 -4104.28 ENERGY: 1868 2556.8191 3621.0474 5577.5158 9.8792 -90150.4359 2119.8767 0.0000 0.0000 0.0000 -76265.2978 0.0000 -76265.2978 -76265.2978 0.0000 -4322.5321 -4336.5774 329585.6008 -4322.5321 -4336.5774 LINE MINIMIZER BRACKET: DX 0.000332815 0.000396576 DU -0.952752 1.34842 DUDX -5663.08 9.40046 6771.6 LINE MINIMIZER REDUCING GRADIENT FROM 16028 TO 16.028 PRESSURE: 1869 -4422.09 -113.596 -84.2373 -113.596 -4459.85 10.7185 -84.2373 10.7185 -4093.2 GPRESSURE: 1869 -4437.02 -111.091 -80.9639 -114.689 -4475.74 7.71222 -85.248 7.9487 -4105.16 ENERGY: 1869 2554.1024 3618.9500 5577.4516 9.9443 -90150.7591 2120.1475 0.0000 0.0000 0.0000 -76270.1634 0.0000 -76270.1634 -76270.1634 0.0000 -4325.0433 -4339.3104 329585.6008 -4325.0433 -4339.3104 PRESSURE: 1870 -4423.54 -113.328 -84.4793 -113.328 -4466.39 9.61848 -84.4793 9.61848 -4094.67 GPRESSURE: 1870 -4439.41 -110.829 -80.6867 -114.357 -4480.87 7.67889 -85.5896 7.64293 -4106.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2552.8163 3617.2176 5577.3974 10.0230 -90151.0987 2120.5442 0.0000 0.0000 0.0000 -76273.1001 0.0000 -76273.1001 -76273.1001 0.0000 -4328.2011 -4342.1249 329585.6008 -4328.2011 -4342.1249 PRESSURE: 1871 -4428.23 -112.782 -84.9181 -112.782 -4481.26 7.33696 -84.9181 7.33696 -4099.49 GPRESSURE: 1871 -4444.24 -110.345 -80.1171 -113.711 -4491.19 7.52174 -86.2479 6.93295 -4108.17 ENERGY: 1871 2554.5349 3614.8484 5577.3195 10.2214 -90151.7181 2121.7149 0.0000 0.0000 0.0000 -76273.0790 0.0000 -76273.0790 -76273.0790 0.0000 -4336.3294 -4347.8644 329585.6008 -4336.3294 -4347.8644 LINE MINIMIZER BRACKET: DX 0.000364839 0.000729678 DU -2.93667 0.0211377 DUDX -10690.2 -5353.99 5316.94 PRESSURE: 1872 -4425.57 -113.08 -84.7182 -113.08 -4473.51 8.5084 -84.7182 8.5084 -4096.71 GPRESSURE: 1872 -4441.78 -110.604 -80.4196 -114.053 -4486 7.62575 -85.933 7.31517 -4107.06 ENERGY: 1872 2552.9559 3615.8567 5577.3536 10.1149 -90151.4060 2121.0636 0.0000 0.0000 0.0000 -76274.0613 0.0000 -76274.0613 -76274.0613 0.0000 -4331.9287 -4344.9494 329585.6008 -4331.9287 -4344.9494 LINE MINIMIZER BRACKET: DX 0.000362875 0.000366802 DU -0.961161 0.982298 DUDX -5353.99 -47.1155 5316.94 PRESSURE: 1873 -4425.81 -113.04 -84.7527 -113.04 -4474.25 8.38937 -84.7527 8.38937 -4096.96 GPRESSURE: 1873 -4442.04 -110.568 -80.403 -114.008 -4486.51 7.61386 -85.9793 7.27531 -4107.16 ENERGY: 1873 2553.0488 3615.7393 5577.3497 10.1249 -90151.4365 2121.1231 0.0000 0.0000 0.0000 -76274.0508 0.0000 -76274.0508 -76274.0508 0.0000 -4332.3394 -4345.2373 329585.6008 -4332.3394 -4345.2373 LINE MINIMIZER BRACKET: DX 0.000362875 3.66802e-05 DU -0.961161 0.0104579 DUDX -5353.99 -47.1155 489.296 PRESSURE: 1874 -4425.6 -113.073 -84.7195 -113.073 -4473.58 8.49669 -84.7195 8.49669 -4096.74 GPRESSURE: 1874 -4441.82 -110.598 -80.4159 -114.045 -4486.05 7.62471 -85.9356 7.31158 -4107.07 ENERGY: 1874 2552.9646 3615.8448 5577.3532 10.1159 -90151.4108 2121.0695 0.0000 0.0000 0.0000 -76274.0629 0.0000 -76274.0629 -76274.0629 0.0000 -4331.9716 -4344.9803 329585.6008 -4331.9716 -4344.9803 LINE MINIMIZER BRACKET: DX 3.66802e-06 3.30122e-05 DU -0.00164866 0.0121066 DUDX -47.1155 6.52724 489.296 LINE MINIMIZER REDUCING GRADIENT FROM 13925.3 TO 13.9253 PRESSURE: 1875 -4432.6 -111.579 -84.8171 -111.579 -4477.51 8.87649 -84.8171 8.87649 -4101.12 GPRESSURE: 1875 -4441.35 -108.797 -81.7711 -112.182 -4482.73 8.75492 -87.1442 8.06297 -4105.11 ENERGY: 1875 2553.4494 3613.9075 5577.2714 10.1358 -90154.4973 2121.4706 0.0000 0.0000 0.0000 -76278.2625 0.0000 -76278.2625 -76278.2625 0.0000 -4337.0776 -4343.0617 329585.6008 -4337.0776 -4343.0617 PRESSURE: 1876 -4440.19 -110.136 -84.8617 -110.136 -4482 9.28669 -84.8617 9.28669 -4105.97 GPRESSURE: 1876 -4441.02 -107.059 -83.0668 -110.375 -4479.51 9.90912 -88.2939 8.83679 -4103.2 ENERGY: 1876 2555.1169 3612.2989 5577.2050 10.1679 -90157.6079 2121.9659 0.0000 0.0000 0.0000 -76280.8534 0.0000 -76280.8534 -76280.8534 0.0000 -4342.7181 -4341.2410 329585.6008 -4342.7181 -4341.2410 PRESSURE: 1877 -4457.05 -107.173 -84.8446 -107.173 -4492.4 10.1102 -84.8446 10.1102 -4117.09 GPRESSURE: 1877 -4440.75 -103.522 -85.5297 -106.702 -4473.16 12.1977 -90.4706 10.3717 -4099.5 ENERGY: 1877 2561.9954 3610.0691 5577.1178 10.2681 -90163.8246 2123.2381 0.0000 0.0000 0.0000 -76281.1360 0.0000 -76281.1360 -76281.1360 0.0000 -4355.5131 -4337.8062 329585.6008 -4355.5131 -4337.8062 PRESSURE: 1878 -4497.53 -101.013 -84.3977 -101.013 -4519.01 11.4866 -84.3977 11.4866 -4144.97 GPRESSURE: 1878 -4441.69 -96.3001 -89.9658 -99.1805 -4460.93 16.4604 -94.355 13.1173 -4092.63 ENERGY: 1878 2589.8958 3609.5741 5577.1246 10.6126 -90176.2499 2126.9066 0.0000 0.0000 0.0000 -76262.1363 0.0000 -76262.1363 -76262.1363 0.0000 -4387.1710 -4331.7519 329585.6008 -4387.1710 -4331.7519 LINE MINIMIZER BRACKET: DX 0.000722343 0.00144469 DU -0.282654 18.9998 DUDX -4874.54 4165.85 22222.6 PRESSURE: 1879 -4449.14 -108.512 -84.9169 -108.512 -4487.4 9.7227 -84.9169 9.7227 -4111.8 GPRESSURE: 1879 -4440.89 -105.119 -84.4717 -108.363 -4476.03 11.143 -89.5418 9.66338 -4101.2 ENERGY: 1879 2558.2657 3610.9247 5577.1501 10.2163 -90161.0100 2122.6100 0.0000 0.0000 0.0000 -76281.8431 0.0000 -76281.8431 -76281.8431 0.0000 -4349.4450 -4339.3748 329585.6008 -4349.4450 -4339.3748 LINE MINIMIZER BRACKET: DX 0.000392184 0.000330159 DU -0.989758 0.707104 DUDX -4874.54 35.0507 4165.85 PRESSURE: 1880 -4448.22 -108.676 -84.9091 -108.676 -4486.83 9.67504 -84.9091 9.67504 -4111.21 GPRESSURE: 1880 -4440.91 -105.315 -84.3303 -108.565 -4476.38 11.0176 -89.414 9.57699 -4101.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2557.8882 3611.0446 5577.1548 10.2108 -90160.6747 2122.5406 0.0000 0.0000 0.0000 -76281.8357 0.0000 -76281.8357 -76281.8357 0.0000 -4348.7514 -4339.5643 329585.6008 -4348.7514 -4339.5643 LINE MINIMIZER BRACKET: DX 3.92184e-05 0.000330159 DU -0.00748172 0.707104 DUDX -455.778 35.0507 4165.85 PRESSURE: 1881 -4449.05 -108.527 -84.914 -108.527 -4487.34 9.71661 -84.914 9.71661 -4111.74 GPRESSURE: 1881 -4440.9 -105.138 -84.4553 -108.381 -4476.07 11.1292 -89.5267 9.65344 -4101.22 ENERGY: 1881 2558.2273 3610.9365 5577.1505 10.2158 -90160.9800 2122.6030 0.0000 0.0000 0.0000 -76281.8468 0.0000 -76281.8468 -76281.8468 0.0000 -4349.3796 -4339.3979 329585.6008 -4349.3796 -4339.3979 LINE MINIMIZER BRACKET: DX 3.52965e-05 3.92184e-06 DU -0.0111389 0.00365716 DUDX -455.778 -14.0232 35.0507 PRESSURE: 1882 -4449.06 -108.525 -84.914 -108.525 -4487.35 9.71804 -84.914 9.71804 -4111.75 GPRESSURE: 1882 -4440.9 -105.136 -84.4566 -108.38 -4476.07 11.1314 -89.528 9.65536 -4101.22 ENERGY: 1882 2558.2311 3610.9353 5577.1505 10.2158 -90160.9828 2122.6037 0.0000 0.0000 0.0000 -76281.8462 0.0000 -76281.8462 -76281.8462 0.0000 -4349.3859 -4339.3953 329585.6008 -4349.3859 -4339.3953 LINE MINIMIZER BRACKET: DX 3.52965e-05 3.92184e-07 DU -0.0111389 0.00058174 DUDX -455.778 -14.0232 -9.10744 PRESSURE: 1883 -4449.05 -108.527 -84.914 -108.527 -4487.34 9.71661 -84.914 9.71661 -4111.74 GPRESSURE: 1883 -4440.9 -105.138 -84.4553 -108.381 -4476.07 11.1292 -89.5267 9.65344 -4101.22 ENERGY: 1883 2558.2273 3610.9365 5577.1505 10.2158 -90160.9800 2122.6030 0.0000 0.0000 0.0000 -76281.8468 0.0000 -76281.8468 -76281.8468 0.0000 -4349.3796 -4339.3978 329585.6008 -4349.3796 -4339.3978 LINE MINIMIZER REDUCING GRADIENT FROM 12692.5 TO 12.6925 PRESSURE: 1884 -4461.71 -111.733 -82.3803 -111.733 -4505.77 10.1084 -82.3803 10.1084 -4130.29 GPRESSURE: 1884 -4444.22 -107.231 -80.6768 -110.15 -4483.91 10.3076 -84.5074 8.9573 -4110.42 ENERGY: 1884 2561.3167 3608.5689 5576.9235 10.2413 -90168.3185 2123.3951 0.0000 0.0000 0.0000 -76287.8729 0.0000 -76287.8729 -76287.8729 0.0000 -4365.9220 -4346.1846 329585.6008 -4365.9220 -4346.1846 PRESSURE: 1885 -4476.47 -114.971 -79.7465 -114.971 -4525.81 10.3561 -79.7465 10.3561 -4150.48 GPRESSURE: 1885 -4448.19 -109.38 -76.8253 -111.969 -4491.92 9.37886 -79.4142 8.15269 -4119.81 ENERGY: 1885 2568.5751 3607.3146 5576.7448 10.3131 -90175.7077 2124.4859 0.0000 0.0000 0.0000 -76288.2742 0.0000 -76288.2742 -76288.2742 0.0000 -4384.2521 -4353.3042 329585.6008 -4384.2521 -4353.3042 PRESSURE: 1886 -4511.78 -121.412 -73.9786 -121.412 -4570.58 10.6844 -73.9786 10.6844 -4195.54 GPRESSURE: 1886 -4457.53 -113.736 -68.6969 -115.64 -4508.27 7.46442 -68.8098 6.47729 -4138.88 ENERGY: 1886 2595.6043 3608.1500 5576.5325 10.5965 -90190.3732 2127.5602 0.0000 0.0000 0.0000 -76271.9297 0.0000 -76271.9297 -76271.9297 0.0000 -4425.9654 -4368.2248 329585.6008 -4425.9654 -4368.2248 LINE MINIMIZER BRACKET: DX 0.000700106 0.00140021 DU -0.401258 16.3444 DUDX -4579.49 3534.73 19773.1 PRESSURE: 1887 -4469.82 -113.568 -80.8872 -113.568 -4516.99 10.2494 -80.8872 10.2494 -4141.59 GPRESSURE: 1887 -4446.36 -108.44 -78.4858 -111.175 -4488.45 9.77462 -81.6086 8.49393 -4115.75 ENERGY: 1887 2564.9413 3607.7177 5576.8158 10.2765 -90172.5097 2123.9800 0.0000 0.0000 0.0000 -76288.7784 0.0000 -76288.7784 -76288.7784 0.0000 -4376.1319 -4350.1849 329585.6008 -4376.1319 -4350.1849 LINE MINIMIZER BRACKET: DX 0.000398893 0.000301213 DU -0.905504 0.504246 DUDX -4579.49 43.3525 3534.73 PRESSURE: 1888 -4468.98 -113.389 -81.0334 -113.389 -4515.86 10.236 -81.0334 10.236 -4140.43 GPRESSURE: 1888 -4446.14 -108.322 -78.7002 -111.075 -4488.01 9.82809 -81.8945 8.54106 -4115.21 ENERGY: 1888 2564.5179 3607.7866 5576.8259 10.2723 -90172.0951 2123.9172 0.0000 0.0000 0.0000 -76288.7752 0.0000 -76288.7752 -76288.7752 0.0000 -4375.0908 -4349.7864 329585.6008 -4375.0908 -4349.7864 LINE MINIMIZER BRACKET: DX 3.98893e-05 0.000301213 DU -0.00316523 0.504246 DUDX -418.946 43.3525 3534.73 PRESSURE: 1889 -4469.66 -113.537 -80.9154 -113.537 -4516.79 10.2429 -80.9154 10.2429 -4141.39 GPRESSURE: 1889 -4446.31 -108.42 -78.5264 -111.157 -4488.37 9.78002 -81.6617 8.49829 -4115.65 ENERGY: 1889 2564.8655 3607.7296 5576.8176 10.2758 -90172.4355 2123.9689 0.0000 0.0000 0.0000 -76288.7782 0.0000 -76288.7782 -76288.7782 0.0000 -4375.9464 -4350.1131 329585.6008 -4375.9464 -4350.1131 LINE MINIMIZER BRACKET: DX 7.0467e-06 0.000301213 DU -0.000203438 0.504246 DUDX -38.3267 43.3525 3534.73 PRESSURE: 1890 -4469.78 -113.558 -80.8986 -113.558 -4516.93 10.2472 -80.8986 10.2472 -4141.53 GPRESSURE: 1890 -4446.35 -108.433 -78.501 -111.168 -4488.43 9.77582 -81.6276 8.49495 -4115.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2564.9185 3607.7213 5576.8163 10.2763 -90172.4898 2123.9767 0.0000 0.0000 0.0000 -76288.7807 0.0000 -76288.7807 -76288.7807 0.0000 -4376.0789 -4350.1660 329585.6008 -4376.0789 -4350.1660 LINE MINIMIZER BRACKET: DX 4.93176e-06 2.11494e-06 DU -0.00253455 0.00233111 DUDX -38.3267 18.8552 43.3525 PRESSURE: 1891 -4469.76 -113.556 -80.901 -113.556 -4516.91 10.247 -80.901 10.247 -4141.51 GPRESSURE: 1891 -4446.34 -108.431 -78.5039 -111.167 -4488.42 9.77648 -81.6317 8.49548 -4115.71 ENERGY: 1891 2564.9132 3607.7221 5576.8164 10.2763 -90172.4834 2123.9759 0.0000 0.0000 0.0000 -76288.7796 0.0000 -76288.7796 -76288.7796 0.0000 -4376.0646 -4350.1597 329585.6008 -4376.0646 -4350.1597 LINE MINIMIZER BRACKET: DX 4.93176e-07 2.11494e-06 DU -0.00115855 0.00233111 DUDX 13.1412 18.8552 43.3525 PRESSURE: 1892 -4469.78 -113.558 -80.8986 -113.558 -4516.93 10.2472 -80.8986 10.2472 -4141.53 GPRESSURE: 1892 -4446.35 -108.433 -78.501 -111.168 -4488.43 9.77582 -81.6276 8.49495 -4115.72 ENERGY: 1892 2564.9185 3607.7213 5576.8163 10.2763 -90172.4898 2123.9767 0.0000 0.0000 0.0000 -76288.7807 0.0000 -76288.7807 -76288.7807 0.0000 -4376.0789 -4350.1660 329585.6008 -4376.0789 -4350.1660 LINE MINIMIZER REDUCING GRADIENT FROM 11978.2 TO 11.9782 PRESSURE: 1893 -4457.6 -112.286 -85.4227 -112.286 -4507.83 14.2811 -85.4227 14.2811 -4122.33 GPRESSURE: 1893 -4442.67 -108.075 -80.6996 -110.761 -4486.03 13.0292 -84.3715 11.5697 -4103.99 ENERGY: 1893 2562.7255 3606.0653 5576.6045 10.2385 -90174.4029 2124.4182 0.0000 0.0000 0.0000 -76294.3509 0.0000 -76294.3509 -76294.3509 0.0000 -4362.5886 -4344.2300 329585.6008 -4362.5886 -4344.2300 PRESSURE: 1894 -4446.83 -110.985 -89.7437 -110.985 -4500.13 18.2847 -89.7437 18.2847 -4104.47 GPRESSURE: 1894 -4439.08 -107.71 -82.7141 -110.339 -4483.69 16.2537 -86.9356 14.6177 -4092.35 ENERGY: 1894 2564.3229 3605.4200 5576.4339 10.2357 -90176.1638 2125.1257 0.0000 0.0000 0.0000 -76294.6255 0.0000 -76294.6255 -76294.6255 0.0000 -4350.4777 -4338.3739 329585.6008 -4350.4777 -4338.3739 PRESSURE: 1895 -4430.36 -108.324 -97.931 -108.324 -4489.79 26.2543 -97.931 26.2543 -4073.33 GPRESSURE: 1895 -4433.05 -106.993 -86.3495 -109.476 -4480.09 22.6576 -91.6586 20.6811 -4069.88 ENERGY: 1895 2578.8970 3607.1598 5576.2161 10.3330 -90179.8765 2127.3348 0.0000 0.0000 0.0000 -76279.9359 0.0000 -76279.9359 -76279.9359 0.0000 -4331.1588 -4327.6742 329585.6008 -4331.1588 -4327.6742 LINE MINIMIZER BRACKET: DX 0.000672903 0.00134581 DU -0.274617 14.6896 DUDX -4336.94 3303.85 18587.4 PRESSURE: 1896 -4451.39 -111.564 -87.8355 -111.564 -4503.35 16.5096 -87.8355 16.5096 -4112.19 GPRESSURE: 1896 -4440.6 -107.868 -81.8293 -110.526 -4484.69 14.8256 -85.8058 13.2692 -4097.46 ENERGY: 1896 2563.1439 3605.5824 5576.5047 10.2327 -90175.3539 2124.7780 0.0000 0.0000 0.0000 -76295.1122 0.0000 -76295.1122 -76295.1122 0.0000 -4355.6441 -4340.9161 329585.6008 -4355.6441 -4340.9161 LINE MINIMIZER BRACKET: DX 0.000373442 0.00029946 DU -0.761304 0.486687 DUDX -4336.94 -96.4584 3303.85 PRESSURE: 1897 -4450.91 -111.512 -88.026 -111.512 -4502.99 16.68 -88.026 16.68 -4111.37 GPRESSURE: 1897 -4440.43 -107.858 -81.9163 -110.513 -4484.57 14.9608 -85.9189 13.3969 -4096.9 ENERGY: 1897 2563.2280 3605.5572 5576.4973 10.2327 -90175.4136 2124.8104 0.0000 0.0000 0.0000 -76295.0881 0.0000 -76295.0881 -76295.0881 0.0000 -4355.0887 -4340.6343 329585.6008 -4355.0887 -4340.6343 LINE MINIMIZER BRACKET: DX 0.000373442 2.9946e-05 DU -0.761304 0.0240947 DUDX -4336.94 -96.4584 243.641 PRESSURE: 1898 -4451.35 -111.556 -87.8517 -111.556 -4503.31 16.5273 -87.8517 16.5273 -4112.11 GPRESSURE: 1898 -4440.59 -107.864 -81.8352 -110.522 -4484.68 14.8396 -85.8142 13.2826 -4097.4 ENERGY: 1898 2563.1520 3605.5798 5576.5040 10.2327 -90175.3618 2124.7813 0.0000 0.0000 0.0000 -76295.1121 0.0000 -76295.1121 -76295.1121 0.0000 -4355.5907 -4340.8902 329585.6008 -4355.5907 -4340.8902 LINE MINIMIZER BRACKET: DX 0.000373442 2.9946e-06 DU -0.761304 4.32515e-05 DUDX -4336.94 -96.4584 -62.4533 PRESSURE: 1899 -4451.39 -111.564 -87.8355 -111.564 -4503.35 16.5096 -87.8355 16.5096 -4112.19 GPRESSURE: 1899 -4440.6 -107.868 -81.8293 -110.526 -4484.69 14.8256 -85.8058 13.2692 -4097.46 ENERGY: 1899 2563.1439 3605.5824 5576.5047 10.2327 -90175.3539 2124.7780 0.0000 0.0000 0.0000 -76295.1122 0.0000 -76295.1122 -76295.1122 0.0000 -4355.6441 -4340.9161 329585.6008 -4355.6441 -4340.9161 LINE MINIMIZER REDUCING GRADIENT FROM 11746.1 TO 11.7461 PRESSURE: 1900 -4440.53 -108.022 -86.635 -108.022 -4492.58 15.5104 -86.635 15.5104 -4103.61 GPRESSURE: 1900 -4440.76 -105.98 -80.6357 -108.123 -4485.84 14.6295 -86.1835 13.2604 -4100.55 TIMING: 1900 CPU: 277.024, 0.143102/step Wall: 277.024, 0.143102/step, 0.0834764 hours remaining, 2579.394531 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 2558.7921 3606.0233 5576.3928 10.1066 -90177.4476 2125.7362 0.0000 0.0000 0.0000 -76300.3967 0.0000 -76300.3967 -76300.3967 0.0000 -4345.5728 -4342.3822 329585.6008 -4345.5728 -4342.3822 PRESSURE: 1901 -4431.22 -104.428 -85.2868 -104.428 -4483.29 14.4807 -85.2868 14.4807 -4096.51 GPRESSURE: 1901 -4441.24 -104.063 -79.3114 -105.687 -4487.13 14.4275 -86.4236 13.268 -4103.88 ENERGY: 1901 2557.8565 3607.3417 5576.3117 10.0027 -90179.5745 2126.9397 0.0000 0.0000 0.0000 -76301.1223 0.0000 -76301.1223 -76301.1223 0.0000 -4337.0088 -4344.0811 329585.6008 -4337.0088 -4344.0811 PRESSURE: 1902 -4417.03 -97.3312 -82.0976 -97.3312 -4468.85 12.2605 -82.0976 12.2605 -4086.68 GPRESSURE: 1902 -4442.88 -100.396 -76.2097 -100.97 -4489.84 13.9816 -86.4505 13.2746 -4111.19 ENERGY: 1902 2566.2338 3612.6123 5576.2429 9.8625 -90183.7439 2130.0824 0.0000 0.0000 0.0000 -76288.7100 0.0000 -76288.7100 -76288.7100 0.0000 -4324.1883 -4347.9721 329585.6008 -4324.1883 -4347.9721 LINE MINIMIZER BRACKET: DX 0.000643848 0.0012877 DU -0.725581 12.4124 DUDX -4627.43 2491.39 16733.9 PRESSURE: 1903 -4434.24 -105.665 -85.7689 -105.665 -4486.36 14.8484 -85.7689 14.8484 -4098.77 GPRESSURE: 1903 -4441.02 -104.72 -79.7828 -106.526 -4486.7 14.5079 -86.3572 13.2734 -4102.69 ENERGY: 1903 2557.7930 3606.7887 5576.3361 10.0360 -90178.8404 2126.4977 0.0000 0.0000 0.0000 -76301.3890 0.0000 -76301.3890 -76301.3890 0.0000 -4339.7891 -4343.4702 329585.6008 -4339.7891 -4343.4702 LINE MINIMIZER BRACKET: DX 0.000422188 0.000221659 DU -0.992228 0.266647 DUDX -4627.43 40.5318 2491.39 PRESSURE: 1904 -4434.83 -105.903 -85.8504 -105.903 -4486.93 14.9144 -85.8504 14.9144 -4099.24 GPRESSURE: 1904 -4440.98 -104.848 -79.8628 -106.688 -4486.59 14.5194 -86.3344 13.2701 -4102.49 ENERGY: 1904 2557.8268 3606.6952 5576.3412 10.0426 -90178.6973 2126.4168 0.0000 0.0000 0.0000 -76301.3748 0.0000 -76301.3748 -76301.3748 0.0000 -4340.3345 -4343.3532 329585.6008 -4340.3345 -4343.3532 LINE MINIMIZER BRACKET: DX 4.22188e-05 0.000221659 DU -0.0142173 0.266647 DUDX -426.308 40.5318 2491.39 PRESSURE: 1905 -4434.3 -105.686 -85.7744 -105.686 -4486.42 14.8556 -85.7744 14.8556 -4098.81 GPRESSURE: 1905 -4441.02 -104.73 -79.7882 -106.539 -4486.7 14.5094 -86.3522 13.2732 -4102.66 ENERGY: 1905 2557.7957 3606.7792 5576.3366 10.0366 -90178.8270 2126.4895 0.0000 0.0000 0.0000 -76301.3893 0.0000 -76301.3893 -76301.3893 0.0000 -4339.8444 -4343.4596 329585.6008 -4339.8444 -4343.4596 LINE MINIMIZER BRACKET: DX 3.7997e-05 4.22188e-06 DU -0.0145829 0.000365619 DUDX -426.308 -6.14789 40.5318 LINE MINIMIZER REDUCING GRADIENT FROM 10785.9 TO 10.7859 PRESSURE: 1906 -4429.68 -110.24 -88.5072 -110.24 -4481.76 15.1195 -88.5072 15.1195 -4093.25 GPRESSURE: 1906 -4436.64 -109.242 -82.6442 -110.659 -4484.28 15.2953 -88.7365 14.399 -4100 ENERGY: 1906 2557.5526 3608.0214 5576.1947 9.9034 -90185.7915 2127.7006 0.0000 0.0000 0.0000 -76306.4188 0.0000 -76306.4188 -76306.4188 0.0000 -4334.8955 -4340.3065 329585.6008 -4334.8955 -4340.3065 PRESSURE: 1907 -4426.48 -114.854 -91.1484 -114.854 -4478.43 15.4273 -91.1484 15.4273 -4088.92 GPRESSURE: 1907 -4432.52 -113.816 -85.4091 -114.846 -4481.98 16.1304 -91.0251 15.5873 -4097.47 ENERGY: 1907 2559.8782 3609.9984 5576.0799 9.8008 -90192.7975 2129.1424 0.0000 0.0000 0.0000 -76307.8979 0.0000 -76307.8979 -76307.8979 0.0000 -4331.2778 -4337.3227 329585.6008 -4331.2778 -4337.3227 PRESSURE: 1908 -4424.62 -124.155 -96.2189 -124.155 -4475.82 15.958 -96.2189 15.958 -4083.59 GPRESSURE: 1908 -4425.35 -123.077 -90.7246 -123.3 -4477.76 17.7542 -95.3865 17.9252 -4092.4 ENERGY: 1908 2572.2431 3616.1511 5575.9322 9.6872 -90206.9100 2132.7178 0.0000 0.0000 0.0000 -76300.1786 0.0000 -76300.1786 -76300.1786 0.0000 -4328.0087 -4331.8358 329585.6008 -4328.0087 -4331.8358 LINE MINIMIZER BRACKET: DX 0.000634598 0.0012692 DU -1.4791 7.71933 DUDX -5152.14 481.547 11754.3 PRESSURE: 1909 -4426.73 -114.377 -90.8922 -114.377 -4478.7 15.3955 -90.8922 15.3955 -4089.31 GPRESSURE: 1909 -4432.92 -113.342 -85.141 -114.411 -4482.2 16.0453 -90.8053 15.4672 -4097.73 ENERGY: 1909 2559.5300 3609.7676 5576.0902 9.8097 -90192.0958 2128.9878 0.0000 0.0000 0.0000 -76307.9105 0.0000 -76307.9105 -76307.9105 0.0000 -4331.5806 -4337.6142 329585.6008 -4331.5806 -4337.6142 LINE MINIMIZER BRACKET: DX 0.000571138 6.34598e-05 DU -1.49175 0.0126454 DUDX -5152.14 -81.9363 481.547 PRESSURE: 1910 -4426.69 -114.451 -90.9238 -114.451 -4478.66 15.3997 -90.9238 15.3997 -4089.24 GPRESSURE: 1910 -4432.86 -113.416 -85.1736 -114.479 -4482.17 16.0567 -90.8315 15.484 -4097.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2559.5791 3609.8008 5576.0887 9.8084 -90192.1963 2129.0102 0.0000 0.0000 0.0000 -76307.9092 0.0000 -76307.9092 -76307.9092 0.0000 -4331.5337 -4337.5694 329585.6008 -4331.5337 -4337.5694 LINE MINIMIZER BRACKET: DX 0.000571138 9.24539e-06 DU -1.49175 0.00132203 DUDX -5152.14 -81.9363 0.151542 LINE MINIMIZER REDUCING GRADIENT FROM 10380.5 TO 10.3805 PRESSURE: 1911 -4433.94 -111.193 -90.1113 -111.193 -4479.01 12.7002 -90.1113 12.7002 -4093.16 GPRESSURE: 1911 -4437.03 -109.429 -85.9657 -111.286 -4481.42 11.6548 -90.3757 12.283 -4099.49 ENERGY: 1911 2560.4447 3611.8925 5575.9260 9.8445 -90200.8264 2130.1715 0.0000 0.0000 0.0000 -76312.5472 0.0000 -76312.5472 -76312.5472 0.0000 -4335.3696 -4339.3110 329585.6008 -4335.3696 -4339.3110 PRESSURE: 1912 -4442.68 -107.96 -89.2147 -107.96 -4480.59 9.94422 -89.2147 9.94422 -4098.16 GPRESSURE: 1912 -4441.58 -105.465 -86.675 -108.107 -4480.75 7.21043 -89.8402 9.0472 -4101.35 ENERGY: 1912 2563.8530 3614.6619 5575.7919 9.9046 -90209.5016 2131.5465 0.0000 0.0000 0.0000 -76313.7436 0.0000 -76313.7436 -76313.7436 0.0000 -4340.4805 -4341.2256 329585.6008 -4340.4805 -4341.2256 PRESSURE: 1913 -4464.04 -101.673 -87.1454 -101.673 -4487.38 4.46089 -87.1454 4.46089 -4111.88 GPRESSURE: 1913 -4451.22 -97.6979 -87.8213 -101.904 -4479.59 -1.5873 -88.499 2.67763 -4105.66 ENERGY: 1913 2578.3012 3622.2286 5575.6098 10.0974 -90226.9052 2134.9385 0.0000 0.0000 0.0000 -76305.7299 0.0000 -76305.7299 -76305.7299 0.0000 -4354.4310 -4345.4890 329585.6008 -4354.4310 -4345.4890 LINE MINIMIZER BRACKET: DX 0.000612691 0.00122538 DU -1.19641 8.01371 DUDX -4733.91 911.584 12205.5 PRESSURE: 1914 -4441.19 -108.484 -89.3581 -108.484 -4480.26 10.3751 -89.3581 10.3751 -4097.28 GPRESSURE: 1914 -4440.83 -106.106 -86.5639 -108.623 -4480.85 7.9082 -89.9259 9.55023 -4101.03 ENERGY: 1914 2563.1405 3614.1760 5575.8113 9.8935 -90208.1112 2131.3134 0.0000 0.0000 0.0000 -76313.7766 0.0000 -76313.7766 -76313.7766 0.0000 -4339.5739 -4340.9018 329585.6008 -4339.5739 -4340.9018 LINE MINIMIZER BRACKET: DX 0.000515194 9.7497e-05 DU -1.22941 0.0330081 DUDX -4733.91 13.299 911.584 PRESSURE: 1915 -4440.42 -108.758 -89.434 -108.758 -4480.1 10.6157 -89.434 10.6157 -4096.83 GPRESSURE: 1915 -4440.44 -106.441 -86.5047 -108.893 -4480.91 8.29078 -89.9712 9.83056 -4100.87 ENERGY: 1915 2562.7900 3613.9261 5575.8219 9.8878 -90207.3849 2131.1924 0.0000 0.0000 0.0000 -76313.7667 0.0000 -76313.7667 -76313.7667 0.0000 -4339.1170 -4340.7409 329585.6008 -4339.1170 -4340.7409 LINE MINIMIZER BRACKET: DX 5.15194e-05 9.7497e-05 DU -0.00988734 0.0330081 DUDX -461.471 13.299 911.584 PRESSURE: 1916 -4441.11 -108.503 -89.3647 -108.503 -4480.24 10.4004 -89.3647 10.4004 -4097.23 GPRESSURE: 1916 -4440.79 -106.131 -86.5571 -108.641 -4480.86 7.94781 -89.9292 9.57939 -4101.01 ENERGY: 1916 2563.1047 3614.1508 5575.8124 9.8929 -90208.0397 2131.3012 0.0000 0.0000 0.0000 -76313.7778 0.0000 -76313.7778 -76313.7778 0.0000 -4339.5290 -4340.8870 329585.6008 -4339.5290 -4340.8870 LINE MINIMIZER BRACKET: DX 4.63675e-05 5.15194e-06 DU -0.0111258 0.00123846 DUDX -461.471 -34.1554 13.299 PRESSURE: 1917 -4441.12 -108.501 -89.3643 -108.501 -4480.25 10.3985 -89.3643 10.3985 -4097.23 GPRESSURE: 1917 -4440.79 -106.128 -86.558 -108.639 -4480.86 7.94437 -89.9292 9.57733 -4101.01 ENERGY: 1917 2563.1083 3614.1533 5575.8123 9.8929 -90208.0464 2131.3024 0.0000 0.0000 0.0000 -76313.7773 0.0000 -76313.7773 -76313.7773 0.0000 -4339.5330 -4340.8880 329585.6008 -4339.5330 -4340.8880 LINE MINIMIZER BRACKET: DX 4.63675e-05 5.15194e-07 DU -0.0111258 0.000562122 DUDX -461.471 -34.1554 -29.4179 PRESSURE: 1918 -4441.11 -108.503 -89.3647 -108.503 -4480.24 10.4004 -89.3647 10.4004 -4097.23 GPRESSURE: 1918 -4440.79 -106.131 -86.5571 -108.641 -4480.86 7.94781 -89.9292 9.57939 -4101.01 ENERGY: 1918 2563.1047 3614.1508 5575.8124 9.8929 -90208.0397 2131.3012 0.0000 0.0000 0.0000 -76313.7778 0.0000 -76313.7778 -76313.7778 0.0000 -4339.5290 -4340.8870 329585.6008 -4339.5290 -4340.8870 LINE MINIMIZER REDUCING GRADIENT FROM 9842.05 TO 9.84205 PRESSURE: 1919 -4436.33 -108.818 -88.1195 -108.818 -4480.36 14.7884 -88.1195 14.7884 -4095.6 GPRESSURE: 1919 -4439.44 -106.825 -87.722 -111.102 -4484.64 10.9765 -90.4927 13.223 -4101.17 ENERGY: 1919 2560.1664 3614.9414 5575.6945 10.0029 -90211.1551 2132.3215 0.0000 0.0000 0.0000 -76318.0285 0.0000 -76318.0285 -76318.0285 0.0000 -4337.4283 -4341.7527 329585.6008 -4337.4283 -4341.7527 PRESSURE: 1920 -4432.66 -109.135 -86.7281 -109.135 -4481.7 19.1329 -86.7281 19.1329 -4095.14 GPRESSURE: 1920 -4438.2 -107.538 -88.7365 -113.574 -4488.63 13.9741 -90.9118 16.8365 -4101.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2559.7467 3616.3957 5575.6076 10.1391 -90214.2954 2133.5253 0.0000 0.0000 0.0000 -76318.8812 0.0000 -76318.8812 -76318.8812 0.0000 -4336.5000 -4342.7796 329585.6008 -4336.5000 -4342.7796 PRESSURE: 1921 -4429.05 -109.989 -83.7466 -109.989 -4487.55 27.8507 -83.7466 27.8507 -4097.64 GPRESSURE: 1921 -4436.41 -109.23 -90.5585 -118.766 -4496.61 20.0477 -91.5546 24.1449 -4102.64 ENERGY: 1921 2566.4703 3621.2918 5575.5253 10.4906 -90220.5821 2136.4854 0.0000 0.0000 0.0000 -76310.3187 0.0000 -76310.3187 -76310.3187 0.0000 -4338.0803 -4345.2183 329585.6008 -4338.0803 -4345.2183 LINE MINIMIZER BRACKET: DX 0.000600408 0.00120082 DU -0.85275 8.56253 DUDX -4200.27 1443.28 12739.5 PRESSURE: 1922 -4433.44 -109.033 -87.0855 -109.033 -4481.24 18.0308 -87.0855 18.0308 -4095.17 GPRESSURE: 1922 -4438.46 -107.335 -88.4871 -112.93 -4487.6 13.2106 -90.8108 15.9171 -4101.43 ENERGY: 1922 2559.6150 3615.9667 5575.6266 10.1023 -90213.4952 2133.2046 0.0000 0.0000 0.0000 -76318.9801 0.0000 -76318.9801 -76318.9801 0.0000 -4336.6159 -4342.4989 329585.6008 -4336.6159 -4342.4989 LINE MINIMIZER BRACKET: DX 0.000449101 0.000151307 DU -0.951659 0.098909 DUDX -4200.27 20.848 1443.28 PRESSURE: 1923 -4433.7 -109.008 -87.1997 -109.008 -4481.09 17.7018 -87.1997 17.7018 -4095.18 GPRESSURE: 1923 -4438.56 -107.279 -88.4218 -112.743 -4487.26 12.9827 -90.7897 15.6437 -4101.4 ENERGY: 1923 2559.6067 3615.8475 5575.6326 10.0917 -90213.2500 2133.1116 0.0000 0.0000 0.0000 -76318.9600 0.0000 -76318.9600 -76318.9600 0.0000 -4336.6553 -4342.4079 329585.6008 -4336.6553 -4342.4079 LINE MINIMIZER BRACKET: DX 4.49101e-05 0.000151307 DU -0.0201414 0.098909 DUDX -401.285 20.848 1443.28 PRESSURE: 1924 -4433.46 -109.028 -87.0987 -109.028 -4481.23 17.9964 -87.0987 17.9964 -4095.17 GPRESSURE: 1924 -4438.47 -107.327 -88.4823 -112.909 -4487.57 13.1864 -90.8105 15.8886 -4101.44 ENERGY: 1924 2559.6135 3615.9546 5575.6272 10.1012 -90213.4736 2133.1952 0.0000 0.0000 0.0000 -76318.9819 0.0000 -76318.9819 -76318.9819 0.0000 -4336.6230 -4342.4934 329585.6008 -4336.6230 -4342.4934 LINE MINIMIZER BRACKET: DX 4.0419e-05 4.49101e-06 DU -0.0219274 0.00178601 DUDX -401.285 -21.3679 20.848 PRESSURE: 1925 -4433.46 -109.029 -87.0977 -109.029 -4481.23 17.9997 -87.0977 17.9997 -4095.17 GPRESSURE: 1925 -4438.47 -107.328 -88.4831 -112.91 -4487.57 13.1887 -90.8108 15.8913 -4101.44 ENERGY: 1925 2559.6137 3615.9558 5575.6271 10.1013 -90213.4760 2133.1962 0.0000 0.0000 0.0000 -76318.9819 0.0000 -76318.9819 -76318.9819 0.0000 -4336.6225 -4342.4942 329585.6008 -4336.6225 -4342.4942 LINE MINIMIZER BRACKET: DX 4.49101e-07 4.0419e-06 DU -2.94768e-05 0.00181549 DUDX -21.3679 -17.1465 20.848 PRESSURE: 1926 -4433.46 -109.029 -87.0966 -109.029 -4481.24 18.0029 -87.0966 18.0029 -4095.17 GPRESSURE: 1926 -4438.47 -107.329 -88.4837 -112.913 -4487.58 13.1909 -90.811 15.8939 -4101.44 ENERGY: 1926 2559.6138 3615.9569 5575.6271 10.1014 -90213.4785 2133.1970 0.0000 0.0000 0.0000 -76318.9823 0.0000 -76318.9823 -76318.9823 0.0000 -4336.6225 -4342.4952 329585.6008 -4336.6225 -4342.4952 LINE MINIMIZER BRACKET: DX 4.0419e-07 3.63771e-06 DU -0.000403071 0.00221856 DUDX -17.1465 -13.3454 20.848 PRESSURE: 1927 -4433.46 -109.03 -87.0958 -109.03 -4481.24 18.0055 -87.0958 18.0055 -4095.17 GPRESSURE: 1927 -4438.47 -107.329 -88.4843 -112.914 -4487.58 13.1928 -90.8112 15.8961 -4101.44 ENERGY: 1927 2559.6139 3615.9579 5575.6270 10.1015 -90213.4803 2133.1978 0.0000 0.0000 0.0000 -76318.9823 0.0000 -76318.9823 -76318.9823 0.0000 -4336.6221 -4342.4959 329585.6008 -4336.6221 -4342.4959 LINE MINIMIZER BRACKET: DX 4.0419e-07 3.63771e-07 DU -0.000403071 5.58533e-05 DUDX -17.1465 -13.3454 -9.92626 PRESSURE: 1928 -4433.46 -109.029 -87.0966 -109.029 -4481.24 18.0029 -87.0966 18.0029 -4095.17 GPRESSURE: 1928 -4438.47 -107.329 -88.4837 -112.913 -4487.58 13.1909 -90.811 15.8939 -4101.44 ENERGY: 1928 2559.6138 3615.9569 5575.6271 10.1014 -90213.4785 2133.1970 0.0000 0.0000 0.0000 -76318.9823 0.0000 -76318.9823 -76318.9823 0.0000 -4336.6225 -4342.4952 329585.6008 -4336.6225 -4342.4952 LINE MINIMIZER REDUCING GRADIENT FROM 9174.27 TO 9.17427 PRESSURE: 1929 -4434.58 -109.08 -86.9272 -109.08 -4478.05 15.4735 -86.9272 15.4735 -4093.49 GPRESSURE: 1929 -4444.29 -107.389 -89.0787 -114.3 -4485.49 12.1754 -89.9983 14.6565 -4103.33 ENERGY: 1929 2556.6999 3615.2663 5575.4970 10.0894 -90214.7400 2134.2729 0.0000 0.0000 0.0000 -76322.9145 0.0000 -76322.9145 -76322.9145 0.0000 -4335.3748 -4344.3678 329585.6008 -4335.3748 -4344.3678 PRESSURE: 1930 -4436.83 -109.139 -86.7484 -109.139 -4475.85 12.91 -86.7484 12.91 -4092.71 GPRESSURE: 1930 -4450.34 -107.472 -89.6602 -115.7 -4483.45 11.1298 -89.1668 13.4012 -4105.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2556.0077 3615.1472 5575.3945 10.1011 -90215.9939 2135.5122 0.0000 0.0000 0.0000 -76323.8310 0.0000 -76323.8310 -76323.8310 0.0000 -4335.1287 -4346.3647 329585.6008 -4335.1287 -4346.3647 PRESSURE: 1931 -4444.81 -109.467 -86.1186 -109.467 -4474.91 7.87655 -86.1186 7.87655 -4094.06 GPRESSURE: 1931 -4463.3 -107.883 -90.5351 -118.744 -4480.05 9.14758 -87.2194 11.0052 -4109.72 ENERGY: 1931 2561.2868 3616.6237 5575.2714 10.1947 -90218.7244 2138.4828 0.0000 0.0000 0.0000 -76316.8650 0.0000 -76316.8650 -76316.8650 0.0000 -4337.9275 -4351.0233 329585.6008 -4337.9275 -4351.0233 LINE MINIMIZER BRACKET: DX 0.000591895 0.00118379 DU -0.916558 6.96606 DUDX -4143.45 885.654 10944.5 PRESSURE: 1932 -4436.33 -109.138 -86.7934 -109.138 -4476.15 13.3821 -86.7934 13.3821 -4092.79 GPRESSURE: 1932 -4449.21 -107.467 -89.5663 -115.457 -4483.79 11.327 -89.3318 13.6333 -4104.94 ENERGY: 1932 2555.9683 3615.1264 5575.4112 10.0972 -90215.7574 2135.2746 0.0000 0.0000 0.0000 -76323.8797 0.0000 -76323.8797 -76323.8797 0.0000 -4335.0885 -4345.9806 329585.6008 -4335.0885 -4345.9806 LINE MINIMIZER BRACKET: DX 0.000484217 0.000107678 DU -0.965228 0.0486698 DUDX -4143.45 -29.1909 885.654 PRESSURE: 1933 -4436.38 -109.139 -86.7852 -109.139 -4476.12 13.3305 -86.7852 13.3305 -4092.78 GPRESSURE: 1933 -4449.33 -107.468 -89.5718 -115.482 -4483.76 11.3028 -89.3114 13.6061 -4104.98 ENERGY: 1933 2555.9690 3615.1276 5575.4094 10.0976 -90215.7868 2135.2981 0.0000 0.0000 0.0000 -76323.8851 0.0000 -76323.8851 -76323.8851 0.0000 -4335.0977 -4346.0258 329585.6008 -4335.0977 -4346.0258 LINE MINIMIZER BRACKET: DX 1.07678e-05 9.69106e-05 DU -0.00534401 0.0540138 DUDX -29.1909 62.2964 885.654 PRESSURE: 1934 -4436.38 -109.138 -86.7853 -109.138 -4476.13 13.3348 -86.7853 13.3348 -4092.79 GPRESSURE: 1934 -4449.32 -107.468 -89.5706 -115.479 -4483.77 11.3043 -89.3127 13.6082 -4104.98 ENERGY: 1934 2555.9689 3615.1275 5575.4096 10.0975 -90215.7849 2135.2958 0.0000 0.0000 0.0000 -76323.8856 0.0000 -76323.8856 -76323.8856 0.0000 -4335.0980 -4346.0225 329585.6008 -4335.0980 -4346.0225 LINE MINIMIZER BRACKET: DX 9.69106e-06 1.07678e-06 DU -0.00589624 0.000552227 DUDX -29.1909 53.1449 62.2964 PRESSURE: 1935 -4436.38 -109.138 -86.7854 -109.138 -4476.13 13.3391 -86.7854 13.3391 -4092.79 GPRESSURE: 1935 -4449.31 -107.467 -89.5694 -115.477 -4483.77 11.3061 -89.3139 13.6103 -4104.97 ENERGY: 1935 2555.9688 3615.1273 5575.4098 10.0975 -90215.7824 2135.2936 0.0000 0.0000 0.0000 -76323.8854 0.0000 -76323.8854 -76323.8854 0.0000 -4335.0974 -4346.0187 329585.6008 -4335.0974 -4346.0187 LINE MINIMIZER BRACKET: DX 9.69106e-07 1.07678e-06 DU -0.000259803 0.000552227 DUDX 44.9095 53.1449 62.2964 PRESSURE: 1936 -4436.38 -109.138 -86.7853 -109.138 -4476.13 13.3348 -86.7853 13.3348 -4092.79 GPRESSURE: 1936 -4449.32 -107.468 -89.5706 -115.479 -4483.77 11.3042 -89.3127 13.6082 -4104.98 ENERGY: 1936 2555.9689 3615.1275 5575.4096 10.0975 -90215.7849 2135.2958 0.0000 0.0000 0.0000 -76323.8856 0.0000 -76323.8856 -76323.8856 0.0000 -4335.0980 -4346.0225 329585.6008 -4335.0980 -4346.0225 LINE MINIMIZER REDUCING GRADIENT FROM 9043.18 TO 9.04318 PRESSURE: 1937 -4442.73 -110.686 -88.3018 -110.686 -4488.76 15.9222 -88.3018 15.9222 -4098.31 GPRESSURE: 1937 -4450.26 -107.855 -90.6644 -116.387 -4490.37 14.9671 -89.829 16.9154 -4104.49 ENERGY: 1937 2556.3331 3614.3054 5575.2892 10.0162 -90220.4309 2136.7435 0.0000 0.0000 0.0000 -76327.7435 0.0000 -76327.7435 -76327.7435 0.0000 -4343.2667 -4348.3750 329585.6008 -4343.2667 -4348.3750 PRESSURE: 1938 -4450.09 -112.326 -89.7673 -112.326 -4502.35 18.5399 -89.7673 18.5399 -4104.75 GPRESSURE: 1938 -4451.38 -108.353 -91.6945 -117.408 -4497.11 18.6811 -90.2843 20.2737 -4104.12 ENERGY: 1938 2558.5793 3613.9955 5575.1930 9.9596 -90225.1266 2138.3429 0.0000 0.0000 0.0000 -76329.0563 0.0000 -76329.0563 -76329.0563 0.0000 -4352.3969 -4350.8727 329585.6008 -4352.3969 -4350.8727 PRESSURE: 1939 -4467.9 -115.682 -92.5747 -115.682 -4532.32 23.6577 -92.5747 23.6577 -4120.23 GPRESSURE: 1939 -4454.25 -109.474 -93.5907 -119.537 -4510.86 26.082 -91.0246 26.9543 -4103.63 ENERGY: 1939 2568.7219 3614.9111 5575.0739 9.9206 -90234.6185 2141.9982 0.0000 0.0000 0.0000 -76323.9930 0.0000 -76323.9930 -76323.9930 0.0000 -4373.4846 -4356.2462 329585.6008 -4373.4846 -4356.2462 LINE MINIMIZER BRACKET: DX 0.000567885 0.00113577 DU -1.31274 5.06331 DUDX -4536 -27.2451 8997.83 PRESSURE: 1940 -4451.68 -112.682 -90.0592 -112.682 -4505.18 19.0375 -90.0592 19.0375 -4106.15 GPRESSURE: 1940 -4451.63 -108.483 -91.8982 -117.637 -4498.47 19.4034 -90.3706 20.9222 -4104.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2559.2545 3613.9949 5575.1767 9.9512 -90226.0703 2138.6810 0.0000 0.0000 0.0000 -76329.0119 0.0000 -76329.0119 -76329.0119 0.0000 -4354.3365 -4351.3879 329585.6008 -4354.3365 -4351.3879 LINE MINIMIZER BRACKET: DX 0.000567885 0.000113577 DU -1.31274 0.0444278 DUDX -4536 -27.2451 874.717 PRESSURE: 1941 -4450.25 -112.36 -89.7964 -112.36 -4502.63 18.5813 -89.7964 18.5813 -4104.88 GPRESSURE: 1941 -4451.41 -108.365 -91.7143 -117.43 -4497.24 18.7448 -90.2923 20.3297 -4104.12 ENERGY: 1941 2558.6435 3613.9945 5575.1914 9.9587 -90225.2194 2138.3765 0.0000 0.0000 0.0000 -76329.0549 0.0000 -76329.0549 -76329.0549 0.0000 -4352.5873 -4350.9224 329585.6008 -4352.5873 -4350.9224 LINE MINIMIZER BRACKET: DX 0.000567885 1.13577e-05 DU -1.31274 0.00141013 DUDX -4536 -27.2451 62.9395 PRESSURE: 1942 -4450.11 -112.33 -89.7702 -112.33 -4502.38 18.5451 -89.7702 18.5451 -4104.76 GPRESSURE: 1942 -4451.39 -108.354 -91.6965 -117.41 -4497.12 18.6885 -90.2853 20.2804 -4104.12 ENERGY: 1942 2558.5857 3613.9954 5575.1929 9.9595 -90225.1361 2138.3463 0.0000 0.0000 0.0000 -76329.0564 0.0000 -76329.0564 -76329.0564 0.0000 -4352.4161 -4350.8778 329585.6008 -4352.4161 -4350.8778 LINE MINIMIZER BRACKET: DX 1.13577e-06 1.02219e-05 DU -0.000103392 0.00151352 DUDX -27.2451 -18.2257 62.9395 PRESSURE: 1943 -4450.12 -112.333 -89.7727 -112.333 -4502.41 18.5488 -89.7727 18.5488 -4104.77 GPRESSURE: 1943 -4451.39 -108.355 -91.6983 -117.412 -4497.14 18.6943 -90.2855 20.2854 -4104.12 ENERGY: 1943 2558.5915 3613.9953 5575.1927 9.9594 -90225.1436 2138.3493 0.0000 0.0000 0.0000 -76329.0555 0.0000 -76329.0555 -76329.0555 0.0000 -4352.4324 -4350.8816 329585.6008 -4352.4324 -4350.8816 LINE MINIMIZER BRACKET: DX 1.13577e-06 1.02219e-06 DU -0.000103392 0.000900843 DUDX -27.2451 -18.2257 -10.1058 PRESSURE: 1944 -4450.11 -112.33 -89.7702 -112.33 -4502.38 18.5451 -89.7702 18.5451 -4104.76 GPRESSURE: 1944 -4451.39 -108.354 -91.6965 -117.41 -4497.12 18.6885 -90.2853 20.2804 -4104.12 ENERGY: 1944 2558.5857 3613.9954 5575.1929 9.9595 -90225.1361 2138.3463 0.0000 0.0000 0.0000 -76329.0564 0.0000 -76329.0564 -76329.0564 0.0000 -4352.4161 -4350.8778 329585.6008 -4352.4161 -4350.8778 LINE MINIMIZER REDUCING GRADIENT FROM 8727.77 TO 8.72777 PRESSURE: 1945 -4460.83 -114.995 -87.7316 -114.995 -4502.53 19.6812 -87.7316 19.6812 -4117.05 GPRESSURE: 1945 -4453.9 -110.656 -90.4584 -120.33 -4492.74 18.9722 -89.7892 20.394 -4108.85 ENERGY: 1945 2560.2883 3613.3152 5575.0390 9.8966 -90230.7097 2139.4432 0.0000 0.0000 0.0000 -76332.7274 0.0000 -76332.7274 -76332.7274 0.0000 -4360.1372 -4351.8290 329585.6008 -4360.1372 -4351.8290 PRESSURE: 1946 -4472.52 -117.685 -85.6453 -117.685 -4503.61 20.8003 -85.6453 20.8003 -4130.31 GPRESSURE: 1946 -4456.59 -112.991 -89.1575 -123.281 -4488.54 19.2615 -89.2401 20.5109 -4113.8 ENERGY: 1946 2563.7614 3613.0992 5574.9056 9.8509 -90236.3752 2140.6666 0.0000 0.0000 0.0000 -76334.0915 0.0000 -76334.0915 -76334.0915 0.0000 -4368.8123 -4352.9787 329585.6008 -4368.8123 -4352.9787 PRESSURE: 1947 -4498.54 -123.108 -81.3564 -123.108 -4508.22 22.9695 -81.3564 22.9695 -4159.19 GPRESSURE: 1947 -4462.3 -117.732 -86.4254 -129.226 -4480.34 19.8453 -88.0077 20.7722 -4123.87 ENERGY: 1947 2576.0227 3614.0613 5574.6998 9.8120 -90247.6634 2143.4951 0.0000 0.0000 0.0000 -76329.5725 0.0000 -76329.5725 -76329.5725 0.0000 -4388.6479 -4355.5048 329585.6008 -4388.6479 -4355.5048 LINE MINIMIZER BRACKET: DX 0.000557974 0.00111595 DU -1.36414 4.51903 DUDX -4472.26 -213.756 8315.11 PRESSURE: 1948 -4474.95 -118.217 -85.2376 -118.217 -4503.92 21.0339 -85.2376 21.0339 -4133.02 GPRESSURE: 1948 -4457.13 -113.454 -88.9063 -123.866 -4487.71 19.3301 -89.1391 20.548 -4114.77 ENERGY: 1948 2564.6686 3613.1117 5574.8813 9.8439 -90237.4927 2140.9265 0.0000 0.0000 0.0000 -76334.0607 0.0000 -76334.0607 -76334.0607 0.0000 -4370.6305 -4353.2023 329585.6008 -4370.6305 -4353.2023 LINE MINIMIZER BRACKET: DX 0.000557974 0.000111595 DU -1.36414 0.0307902 DUDX -4472.26 -213.756 638.292 PRESSURE: 1949 -4473.05 -117.803 -85.5434 -117.803 -4503.68 20.8445 -85.5434 20.8445 -4130.89 GPRESSURE: 1949 -4456.72 -113.093 -89.0899 -123.409 -4488.36 19.2697 -89.2044 20.5119 -4114.01 ENERGY: 1949 2563.9534 3613.1003 5574.9002 9.8493 -90236.6205 2140.7229 0.0000 0.0000 0.0000 -76334.0944 0.0000 -76334.0944 -76334.0944 0.0000 -4369.2078 -4353.0285 329585.6008 -4369.2078 -4353.0285 LINE MINIMIZER BRACKET: DX 2.43575e-05 8.72374e-05 DU -0.00286187 0.033652 DUDX -213.756 -27.7692 638.292 PRESSURE: 1950 -4473.24 -117.844 -85.5151 -117.844 -4503.7 20.8661 -85.5151 20.8661 -4131.1 GPRESSURE: 1950 -4456.76 -113.129 -89.0732 -123.455 -4488.3 19.2777 -89.2001 20.5181 -4114.08 TIMING: 1950 CPU: 284.235, 0.144232/step Wall: 284.235, 0.144232/step, 0.0821321 hours remaining, 2578.988281 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 2564.0229 3613.1010 5574.8983 9.8487 -90236.7073 2140.7432 0.0000 0.0000 0.0000 -76334.0932 0.0000 -76334.0932 -76334.0932 0.0000 -4369.3486 -4353.0452 329585.6008 -4369.3486 -4353.0452 LINE MINIMIZER BRACKET: DX 2.43575e-05 8.72374e-06 DU -0.00286187 0.00121222 DUDX -213.756 -27.7692 38.8347 PRESSURE: 1951 -4473.07 -117.808 -85.5384 -117.808 -4503.68 20.8461 -85.5384 20.8461 -4130.91 GPRESSURE: 1951 -4456.72 -113.098 -89.0859 -123.414 -4488.35 19.2698 -89.2016 20.512 -4114.01 ENERGY: 1951 2563.9603 3613.1004 5574.9000 9.8493 -90236.6270 2140.7250 0.0000 0.0000 0.0000 -76334.0921 0.0000 -76334.0921 -76334.0921 0.0000 -4369.2194 -4353.0275 329585.6008 -4369.2194 -4353.0275 LINE MINIMIZER BRACKET: DX 2.43575e-05 8.72374e-07 DU -0.00286187 0.00229284 DUDX -213.756 -27.7692 -21.0968 PRESSURE: 1952 -4473.05 -117.803 -85.5434 -117.803 -4503.68 20.8445 -85.5434 20.8445 -4130.89 GPRESSURE: 1952 -4456.72 -113.093 -89.0899 -123.409 -4488.36 19.2697 -89.2044 20.5119 -4114.01 ENERGY: 1952 2563.9534 3613.1003 5574.9002 9.8493 -90236.6205 2140.7229 0.0000 0.0000 0.0000 -76334.0944 0.0000 -76334.0944 -76334.0944 0.0000 -4369.2078 -4353.0285 329585.6008 -4369.2078 -4353.0285 LINE MINIMIZER REDUCING GRADIENT FROM 8208.81 TO 8.20881 PRESSURE: 1953 -4469.17 -118.662 -86.893 -118.662 -4501.46 21.0666 -86.893 21.0666 -4118.84 GPRESSURE: 1953 -4456.42 -115.327 -90.0404 -124.718 -4489.94 20.1568 -90.0329 19.9754 -4106.56 ENERGY: 1953 2563.0970 3611.5584 5574.7246 9.8312 -90238.5318 2141.6987 0.0000 0.0000 0.0000 -76337.6219 0.0000 -76337.6219 -76337.6219 0.0000 -4363.1546 -4350.9738 329585.6008 -4363.1546 -4350.9738 PRESSURE: 1954 -4466.03 -119.578 -88.2051 -119.578 -4500.12 21.2322 -88.2051 21.2322 -4107.43 GPRESSURE: 1954 -4456.22 -117.633 -90.9434 -126.097 -4491.71 21.0197 -90.8063 19.4132 -4099.12 ENERGY: 1954 2563.7018 3610.4543 5574.5689 9.8302 -90240.4498 2142.7871 0.0000 0.0000 0.0000 -76339.1075 0.0000 -76339.1075 -76339.1075 0.0000 -4357.8591 -4349.0151 329585.6008 -4357.8591 -4349.0151 PRESSURE: 1955 -4462.11 -121.484 -90.7928 -121.484 -4499.8 21.4942 -90.7928 21.4942 -4086.85 GPRESSURE: 1955 -4456.17 -122.385 -92.6613 -128.972 -4495.58 22.7572 -92.2731 18.31 -4084.55 ENERGY: 1955 2569.2956 3609.5606 5574.3165 9.8797 -90244.3457 2145.3048 0.0000 0.0000 0.0000 -76335.9885 0.0000 -76335.9885 -76335.9885 0.0000 -4349.5854 -4345.4355 329585.6008 -4349.5854 -4345.4355 LINE MINIMIZER BRACKET: DX 0.00055247 0.00110494 DU -1.48561 3.11901 DUDX -4531.67 -852.959 6511.56 PRESSURE: 1956 -4465.37 -119.83 -88.5312 -119.83 -4499.9 21.2594 -88.5312 21.2594 -4104.88 GPRESSURE: 1956 -4456.14 -118.212 -91.1733 -126.457 -4492.11 21.21 -91.0067 19.2768 -4097.41 ENERGY: 1956 2564.0511 3610.2607 5574.5356 9.8324 -90240.8751 2143.0558 0.0000 0.0000 0.0000 -76339.1396 0.0000 -76339.1396 -76339.1396 0.0000 -4356.7143 -4348.5505 329585.6008 -4356.7143 -4348.5505 LINE MINIMIZER BRACKET: DX 0.000128201 0.000976739 DU -0.0320592 3.15107 DUDX -852.959 0.963982 6511.56 LINE MINIMIZER REDUCING GRADIENT FROM 9431.16 TO 9.43116 PRESSURE: 1957 -4451.57 -117.05 -90.7931 -117.05 -4482.21 19.1777 -90.7931 19.1777 -4097.99 GPRESSURE: 1957 -4449 -114.82 -91.6727 -121.465 -4479.95 20.466 -91.4609 18.3556 -4096.31 ENERGY: 1957 2561.8283 3608.4670 5574.3447 9.8905 -90241.1883 2143.9579 0.0000 0.0000 0.0000 -76342.7000 0.0000 -76342.7000 -76342.7000 0.0000 -4343.9231 -4341.7551 329585.6008 -4343.9231 -4341.7551 PRESSURE: 1958 -4438.69 -114.309 -93.0009 -114.309 -4465.39 17.1269 -93.0009 17.1269 -4091.93 GPRESSURE: 1958 -4442.04 -111.478 -92.1179 -116.512 -4467.94 19.7758 -91.8619 17.4815 -4095.37 ENERGY: 1958 2561.3032 3607.1058 5574.1679 9.9634 -90241.5368 2144.9837 0.0000 0.0000 0.0000 -76344.0128 0.0000 -76344.0128 -76344.0128 0.0000 -4332.0032 -4335.1178 329585.6008 -4332.0032 -4335.1178 PRESSURE: 1959 -4415.67 -108.901 -97.2016 -108.901 -4434.25 12.8959 -97.2016 12.8959 -4082.23 GPRESSURE: 1959 -4428.69 -104.899 -92.7957 -106.687 -4444.24 18.3445 -92.4482 15.6656 -4093.85 ENERGY: 1959 2565.3500 3605.6790 5573.8572 10.1538 -90242.2889 2147.4093 0.0000 0.0000 0.0000 -76339.8396 0.0000 -76339.8396 -76339.8396 0.0000 -4310.7168 -4322.2583 329585.6008 -4310.7168 -4322.2583 LINE MINIMIZER BRACKET: DX 0.000497005 0.00099401 DU -1.31287 4.17321 DUDX -4876.22 -319.204 8806.02 PRESSURE: 1960 -4436.21 -113.743 -93.4395 -113.743 -4462.1 16.7024 -93.4395 16.7024 -4090.8 GPRESSURE: 1960 -4440.66 -110.792 -92.2052 -115.504 -4465.53 19.6269 -91.939 17.2934 -4095.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2561.4020 3606.8854 5574.1343 9.9798 -90241.5942 2145.2037 0.0000 0.0000 0.0000 -76343.9890 0.0000 -76343.9890 -76343.9890 0.0000 -4329.7044 -4333.7893 329585.6008 -4329.7044 -4333.7893 LINE MINIMIZER BRACKET: DX 0.000497005 9.9401e-05 DU -1.31287 0.0237776 DUDX -4876.22 -319.204 592.631 PRESSURE: 1961 -4437.98 -114.152 -93.1225 -114.152 -4464.45 16.9984 -93.1225 16.9984 -4091.61 GPRESSURE: 1961 -4441.65 -111.287 -92.1388 -116.228 -4467.25 19.7271 -91.8804 17.421 -4095.32 ENERGY: 1961 2561.3245 3607.0410 5574.1582 9.9681 -90241.5545 2145.0460 0.0000 0.0000 0.0000 -76344.0166 0.0000 -76344.0166 -76344.0166 0.0000 -4331.3442 -4334.7391 329585.6008 -4331.3442 -4334.7391 LINE MINIMIZER BRACKET: DX 2.84102e-05 7.09908e-05 DU -0.00380063 0.0275783 DUDX -319.204 -58.6069 592.631 PRESSURE: 1962 -4437.79 -114.125 -93.1507 -114.125 -4464.22 16.9732 -93.1507 16.9732 -4091.52 GPRESSURE: 1962 -4441.54 -111.251 -92.1422 -116.169 -4467.08 19.7212 -91.8824 17.4125 -4095.3 ENERGY: 1962 2561.3307 3607.0251 5574.1558 9.9692 -90241.5558 2145.0617 0.0000 0.0000 0.0000 -76344.0133 0.0000 -76344.0133 -76344.0133 0.0000 -4331.1765 -4334.6408 329585.6008 -4331.1765 -4334.6408 LINE MINIMIZER BRACKET: DX 2.84102e-05 7.09908e-06 DU -0.00380063 0.00327663 DUDX -319.204 -58.6069 6.49283 LINE MINIMIZER REDUCING GRADIENT FROM 9044.52 TO 9.04452 PRESSURE: 1963 -4438.93 -118.995 -92.8647 -118.995 -4467.35 16.4711 -92.8647 16.4711 -4088.16 GPRESSURE: 1963 -4442.1 -114.966 -90.941 -119.368 -4470.87 19.7141 -91.1663 17.3458 -4092.36 ENERGY: 1963 2561.0483 3606.8877 5574.0296 10.0758 -90245.5294 2145.9209 0.0000 0.0000 0.0000 -76347.5672 0.0000 -76347.5672 -76347.5672 0.0000 -4331.4814 -4335.1104 329585.6008 -4331.4814 -4335.1104 PRESSURE: 1964 -4440.87 -123.914 -92.4907 -123.914 -4471.25 15.9909 -92.4907 15.9909 -4085.51 GPRESSURE: 1964 -4442.76 -118.751 -89.6428 -122.614 -4474.71 19.7633 -90.3598 17.3332 -4089.47 ENERGY: 1964 2562.2323 3607.1179 5573.9164 10.1973 -90249.4919 2146.8968 0.0000 0.0000 0.0000 -76349.1312 0.0000 -76349.1312 -76349.1312 0.0000 -4332.5432 -4335.6476 329585.6008 -4332.5432 -4335.6476 PRESSURE: 1965 -4447.22 -133.786 -91.7397 -133.786 -4481.38 14.9044 -91.7397 14.9044 -4082.45 GPRESSURE: 1965 -4444.43 -126.38 -87.0618 -129.159 -4482.66 19.8376 -88.7527 17.276 -4083.89 ENERGY: 1965 2568.9997 3608.6839 5573.7291 10.4846 -90257.4528 2149.2022 0.0000 0.0000 0.0000 -76346.3532 0.0000 -76346.3532 -76346.3532 0.0000 -4337.0167 -4336.9935 329585.6008 -4337.0167 -4336.9935 LINE MINIMIZER BRACKET: DX 0.000496729 0.000993459 DU -1.56399 2.77797 DUDX -5093.84 -1140.62 6776.88 PRESSURE: 1966 -4441.6 -125.317 -92.3965 -125.317 -4472.54 15.8164 -92.3965 15.8164 -4084.87 GPRESSURE: 1966 -4442.98 -119.829 -89.2827 -123.536 -4475.87 19.7473 -90.143 17.2994 -4088.63 ENERGY: 1966 2562.8493 3607.2534 5573.8860 10.2353 -90250.6472 2147.2014 0.0000 0.0000 0.0000 -76349.2217 0.0000 -76349.2217 -76349.2217 0.0000 -4333.0031 -4335.8254 329585.6008 -4333.0031 -4335.8254 LINE MINIMIZER BRACKET: DX 0.000143916 0.000849543 DU -0.0905968 2.86857 DUDX -1140.62 5.38044 6776.88 LINE MINIMIZER REDUCING GRADIENT FROM 8614.98 TO 8.61498 PRESSURE: 1967 -4444.55 -120.973 -90.1188 -120.973 -4474.72 18.1349 -90.1188 18.1349 -4085.62 GPRESSURE: 1967 -4442.01 -117.652 -88.4506 -120.531 -4475.13 21.4571 -89.2127 18.8074 -4086.23 ENERGY: 1967 2563.5745 3607.7287 5573.7935 10.3100 -90255.9542 2147.9831 0.0000 0.0000 0.0000 -76352.5644 0.0000 -76352.5644 -76352.5644 0.0000 -4334.9629 -4334.4555 329585.6008 -4334.9629 -4334.4555 PRESSURE: 1968 -4448.32 -116.622 -87.8041 -116.622 -4477.75 20.3995 -87.8041 20.3995 -4087.22 GPRESSURE: 1968 -4441.21 -115.487 -87.5651 -117.525 -4474.61 23.1406 -88.2384 20.2904 -4084.07 ENERGY: 1968 2565.5015 3608.5612 5573.7153 10.3949 -90261.3755 2148.8633 0.0000 0.0000 0.0000 -76354.3394 0.0000 -76354.3394 -76354.3394 0.0000 -4337.7622 -4333.2969 329585.6008 -4337.7622 -4333.2969 PRESSURE: 1969 -4457.92 -108.068 -83.0185 -108.068 -4486.13 24.9428 -83.0185 24.9428 -4092.44 GPRESSURE: 1969 -4439.77 -111.342 -85.6246 -111.696 -4473.97 26.5973 -86.1051 23.336 -4079.94 ENERGY: 1969 2572.9645 3611.2973 5573.6014 10.5952 -90272.2382 2150.9221 0.0000 0.0000 0.0000 -76352.8577 0.0000 -76352.8577 -76352.8577 0.0000 -4345.4978 -4331.2249 329585.6008 -4345.4978 -4331.2249 LINE MINIMIZER BRACKET: DX 0.000492873 0.000985747 DU -1.77493 1.48164 DUDX -5231.49 -1845.49 4936.82 PRESSURE: 1970 -4450.71 -114.259 -86.4743 -114.259 -4479.77 21.6657 -86.4743 21.6657 -4088.42 GPRESSURE: 1970 -4440.82 -114.332 -87.0204 -115.909 -4474.39 24.0937 -87.6425 21.1346 -4082.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2567.0775 3609.1727 5573.6782 10.4461 -90264.3856 2149.3907 0.0000 0.0000 0.0000 -76354.6205 0.0000 -76354.6205 -76354.6205 0.0000 -4339.6323 -4332.7169 329585.6008 -4339.6323 -4332.7169 LINE MINIMIZER BRACKET: DX 0.000271638 0.000714109 DU -0.281097 1.76274 DUDX -1845.49 21.9409 4936.82 PRESSURE: 1971 -4450.45 -114.483 -86.6126 -114.483 -4479.57 21.5431 -86.6126 21.5431 -4088.29 GPRESSURE: 1971 -4440.84 -114.435 -87.0811 -116.059 -4474.43 24.0028 -87.7077 21.0532 -4083.05 ENERGY: 1971 2566.9034 3609.1066 5573.6817 10.4408 -90264.0860 2149.3366 0.0000 0.0000 0.0000 -76354.6168 0.0000 -76354.6168 -76354.6168 0.0000 -4339.4372 -4332.7752 329585.6008 -4339.4372 -4332.7752 LINE MINIMIZER BRACKET: DX 2.71638e-05 0.000714109 DU -0.0037143 1.76274 DUDX -164.8 21.9409 4936.82 PRESSURE: 1972 -4450.67 -114.279 -86.4888 -114.279 -4479.75 21.6525 -86.4888 21.6525 -4088.41 GPRESSURE: 1972 -4440.81 -114.339 -87.0274 -115.922 -4474.39 24.0835 -87.6495 21.1255 -4082.95 ENERGY: 1972 2567.0599 3609.1660 5573.6786 10.4455 -90264.3537 2149.3853 0.0000 0.0000 0.0000 -76354.6183 0.0000 -76354.6183 -76354.6183 0.0000 -4339.6103 -4332.7202 329585.6008 -4339.6103 -4332.7202 LINE MINIMIZER BRACKET: DX 2.71638e-06 0.000714109 DU -0.00213686 1.76274 DUDX 3.2721 21.9409 4936.82 PRESSURE: 1973 -4450.71 -114.259 -86.4743 -114.259 -4479.77 21.6657 -86.4743 21.6657 -4088.42 GPRESSURE: 1973 -4440.82 -114.332 -87.0204 -115.909 -4474.39 24.0937 -87.6425 21.1346 -4082.94 ENERGY: 1973 2567.0775 3609.1727 5573.6782 10.4461 -90264.3857 2149.3907 0.0000 0.0000 0.0000 -76354.6205 0.0000 -76354.6205 -76354.6205 0.0000 -4339.6323 -4332.7169 329585.6008 -4339.6323 -4332.7169 LINE MINIMIZER REDUCING GRADIENT FROM 8791.72 TO 8.79172 PRESSURE: 1974 -4454.18 -114.724 -86.0636 -114.724 -4485.47 22.2649 -86.0636 22.2649 -4095.71 GPRESSURE: 1974 -4446.94 -115.757 -86.1852 -115.902 -4480.09 25.1746 -86.7357 22.5221 -4090.81 ENERGY: 1974 2565.1689 3610.0690 5573.5638 10.4111 -90267.7098 2150.5690 0.0000 0.0000 0.0000 -76357.9280 0.0000 -76357.9280 -76357.9280 0.0000 -4345.1214 -4339.2818 329585.6008 -4345.1214 -4339.2818 PRESSURE: 1975 -4458.37 -115.199 -85.5831 -115.199 -4491.98 22.9084 -85.5831 22.9084 -4103.7 GPRESSURE: 1975 -4453.14 -117.19 -85.2807 -115.892 -4485.95 26.3052 -85.7519 23.9593 -4098.79 ENERGY: 1975 2564.5987 3611.3171 5573.4632 10.3838 -90271.0518 2151.8384 0.0000 0.0000 0.0000 -76359.4505 0.0000 -76359.4505 -76359.4505 0.0000 -4351.3495 -4345.9602 329585.6008 -4351.3495 -4345.9602 PRESSURE: 1976 -4468.93 -116.355 -84.5606 -116.355 -4507.04 24.2426 -84.5606 24.2426 -4121.47 GPRESSURE: 1976 -4465.81 -120.247 -83.4015 -116.04 -4497.75 28.642 -83.7278 26.9183 -4114.77 ENERGY: 1976 2567.4743 3614.8701 5573.3035 10.3522 -90277.6106 2154.6541 0.0000 0.0000 0.0000 -76356.9564 0.0000 -76356.9564 -76356.9564 0.0000 -4365.8116 -4359.4413 329585.6008 -4365.8116 -4359.4413 LINE MINIMIZER BRACKET: DX 0.000473008 0.000946016 DU -1.52254 2.4941 DUDX -5009.25 -1223.81 6359.89 PRESSURE: 1977 -4459.83 -115.372 -85.4084 -115.372 -4494.14 23.1027 -85.4084 23.1027 -4106.36 GPRESSURE: 1977 -4455.11 -117.668 -84.97 -115.909 -4487.77 26.6558 -85.4192 24.4098 -4101.31 ENERGY: 1977 2564.6974 3611.7863 5573.4342 10.3768 -90272.0841 2152.2600 0.0000 0.0000 0.0000 -76359.5295 0.0000 -76359.5295 -76359.5295 0.0000 -4353.4420 -4348.0622 329585.6008 -4353.4420 -4348.0622 LINE MINIMIZER BRACKET: DX 0.000149958 0.000796058 DU -0.0789846 2.57309 DUDX -1223.81 -22.8048 6359.89 PRESSURE: 1978 -4460.66 -115.478 -85.334 -115.478 -4495.33 23.2203 -85.334 23.2203 -4107.75 GPRESSURE: 1978 -4456.18 -117.932 -84.823 -115.931 -4488.74 26.8569 -85.261 24.6634 -4102.62 ENERGY: 1978 2564.8044 3612.0497 5573.4193 10.3733 -90272.6285 2152.4876 0.0000 0.0000 0.0000 -76359.4940 0.0000 -76359.4940 -76359.4940 0.0000 -4354.5777 -4349.1783 329585.6008 -4354.5777 -4349.1783 LINE MINIMIZER BRACKET: DX 0.000149958 7.96058e-05 DU -0.0789846 0.0355043 DUDX -1223.81 -22.8048 615.024 PRESSURE: 1979 -4459.92 -115.388 -85.4047 -115.388 -4494.27 23.1174 -85.4047 23.1174 -4106.48 GPRESSURE: 1979 -4455.22 -117.7 -84.9588 -115.917 -4487.87 26.6787 -85.4074 24.4384 -4101.43 ENERGY: 1979 2564.7064 3611.8122 5573.4327 10.3764 -90272.1403 2152.2827 0.0000 0.0000 0.0000 -76359.5300 0.0000 -76359.5300 -76359.5300 0.0000 -4353.5567 -4348.1757 329585.6008 -4353.5567 -4348.1757 LINE MINIMIZER BRACKET: DX 7.96058e-06 7.16452e-05 DU -0.000467486 0.0359718 DUDX -22.8048 40.9473 615.024 PRESSURE: 1980 -4459.89 -115.384 -85.4023 -115.384 -4494.25 23.1154 -85.4023 23.1154 -4106.47 GPRESSURE: 1980 -4455.19 -117.692 -84.9577 -115.914 -4487.85 26.6751 -85.4068 24.4334 -4101.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2564.7045 3611.8068 5573.4330 10.3765 -90272.1310 2152.2780 0.0000 0.0000 0.0000 -76359.5321 0.0000 -76359.5321 -76359.5321 0.0000 -4353.5356 -4348.1550 329585.6008 -4353.5356 -4348.1550 LINE MINIMIZER BRACKET: DX 6.3254e-06 1.63518e-06 DU -0.00262042 0.00215293 DUDX -22.8048 27.883 40.9473 PRESSURE: 1981 -4459.88 -115.381 -85.4045 -115.381 -4494.23 23.1123 -85.4045 23.1123 -4106.45 GPRESSURE: 1981 -4455.18 -117.688 -84.9607 -115.912 -4487.84 26.6714 -85.4096 24.4292 -4101.41 ENERGY: 1981 2564.7038 3611.8048 5573.4331 10.3765 -90272.1231 2152.2762 0.0000 0.0000 0.0000 -76359.5287 0.0000 -76359.5287 -76359.5287 0.0000 -4353.5225 -4348.1420 329585.6008 -4353.5225 -4348.1420 LINE MINIMIZER BRACKET: DX 6.3254e-07 1.63518e-06 DU -0.00345959 0.00215293 DUDX 22.8172 27.883 40.9473 PRESSURE: 1982 -4459.89 -115.384 -85.4023 -115.384 -4494.25 23.1154 -85.4023 23.1154 -4106.47 GPRESSURE: 1982 -4455.19 -117.692 -84.9577 -115.914 -4487.85 26.6751 -85.4068 24.4334 -4101.42 ENERGY: 1982 2564.7045 3611.8068 5573.4330 10.3765 -90272.1310 2152.2780 0.0000 0.0000 0.0000 -76359.5321 0.0000 -76359.5321 -76359.5321 0.0000 -4353.5356 -4348.1550 329585.6008 -4353.5356 -4348.1550 LINE MINIMIZER REDUCING GRADIENT FROM 9524.06 TO 9.52406 PRESSURE: 1983 -4447.97 -115.988 -87.7656 -115.988 -4484.81 20.7938 -87.7656 20.7938 -4097.39 GPRESSURE: 1983 -4448.79 -117.484 -86.449 -115.165 -4480.69 25.4264 -86.7744 23.5236 -4097.05 ENERGY: 1983 2561.8262 3612.1737 5573.3190 10.2458 -90273.3705 2153.0730 0.0000 0.0000 0.0000 -76362.7328 0.0000 -76362.7328 -76362.7328 0.0000 -4343.3900 -4342.1752 329585.6008 -4343.3900 -4342.1752 PRESSURE: 1984 -4436.92 -116.665 -90.0643 -116.665 -4476.32 18.4847 -90.0643 18.4847 -4089.14 GPRESSURE: 1984 -4442.59 -117.343 -87.8633 -114.48 -4473.78 24.2005 -88.0792 22.639 -4092.89 ENERGY: 1984 2560.4075 3612.9461 5573.2213 10.1295 -90274.6957 2153.9602 0.0000 0.0000 0.0000 -76364.0311 0.0000 -76364.0311 -76364.0311 0.0000 -4334.1250 -4336.4210 329585.6008 -4334.1250 -4336.4210 PRESSURE: 1985 -4417.13 -118.221 -94.5118 -118.221 -4461.86 14.0436 -94.5118 14.0436 -4074.78 GPRESSURE: 1985 -4430.52 -117.254 -90.5467 -113.289 -4460.47 21.9811 -90.5229 21.1003 -4084.85 ENERGY: 1985 2561.9501 3615.7053 5573.0744 9.9396 -90277.3379 2156.0142 0.0000 0.0000 0.0000 -76360.6544 0.0000 -76360.6544 -76360.6544 0.0000 -4317.9250 -4325.2791 329585.6008 -4317.9250 -4325.2791 LINE MINIMIZER BRACKET: DX 0.000444114 0.000888228 DU -1.29829 3.37674 DUDX -5077.34 -630.313 8271.33 PRESSURE: 1986 -4434.79 -116.827 -90.5027 -116.827 -4474.72 18.0351 -90.5027 18.0351 -4087.53 GPRESSURE: 1986 -4441.35 -117.342 -88.1248 -114.367 -4472.42 23.9701 -88.3158 22.476 -4092.03 ENERGY: 1986 2560.2989 3613.1492 5573.2036 10.1079 -90274.9462 2154.1487 0.0000 0.0000 0.0000 -76364.0377 0.0000 -76364.0377 -76364.0377 0.0000 -4332.3486 -4335.2677 329585.6008 -4332.3486 -4335.2677 LINE MINIMIZER BRACKET: DX 8.88228e-05 0.000799406 DU -0.00659324 3.38333 DUDX -630.313 259.343 8271.33 PRESSURE: 1987 -4435.63 -116.767 -90.3389 -116.767 -4475.36 18.2058 -90.3389 18.2058 -4088.15 GPRESSURE: 1987 -4441.85 -117.345 -88.0298 -114.414 -4472.97 24.0552 -88.2304 22.5348 -4092.36 ENERGY: 1987 2560.3342 3613.0684 5573.2104 10.1162 -90274.8568 2154.0750 0.0000 0.0000 0.0000 -76364.0526 0.0000 -76364.0526 -76364.0526 0.0000 -4333.0448 -4335.7248 329585.6008 -4333.0448 -4335.7248 LINE MINIMIZER BRACKET: DX 5.42942e-05 3.45286e-05 DU -0.0214704 0.0148772 DUDX -630.313 -86.5147 259.343 PRESSURE: 1988 -4435.55 -116.775 -90.3544 -116.775 -4475.29 18.1895 -90.3544 18.1895 -4088.08 GPRESSURE: 1988 -4441.8 -117.346 -88.0385 -114.41 -4472.91 24.0477 -88.2378 22.5303 -4092.32 ENERGY: 1988 2560.3303 3613.0763 5573.2097 10.1154 -90274.8631 2154.0823 0.0000 0.0000 0.0000 -76364.0490 0.0000 -76364.0490 -76364.0490 0.0000 -4332.9718 -4335.6759 329585.6008 -4332.9718 -4335.6759 LINE MINIMIZER BRACKET: DX 5.42942e-05 3.45286e-06 DU -0.0214704 0.00357943 DUDX -630.313 -86.5147 -51.9381 PRESSURE: 1989 -4435.63 -116.767 -90.3389 -116.767 -4475.36 18.2058 -90.3389 18.2058 -4088.15 GPRESSURE: 1989 -4441.85 -117.345 -88.0298 -114.414 -4472.97 24.0552 -88.2304 22.5348 -4092.36 ENERGY: 1989 2560.3342 3613.0684 5573.2104 10.1162 -90274.8568 2154.0750 0.0000 0.0000 0.0000 -76364.0526 0.0000 -76364.0526 -76364.0526 0.0000 -4333.0448 -4335.7248 329585.6008 -4333.0448 -4335.7248 LINE MINIMIZER REDUCING GRADIENT FROM 7777.49 TO 7.77749 PRESSURE: 1990 -4444.66 -118.319 -86.5722 -118.319 -4478 19.458 -86.5722 19.458 -4088.72 GPRESSURE: 1990 -4451.06 -119.662 -86.2831 -116.745 -4476.63 24.4569 -86.3346 23.3967 -4092.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2559.4903 3614.0922 5573.1144 10.0413 -90278.7784 2154.9198 0.0000 0.0000 0.0000 -76367.1205 0.0000 -76367.1205 -76367.1205 0.0000 -4337.1293 -4340.2255 329585.6008 -4337.1293 -4340.2255 PRESSURE: 1991 -4454.15 -119.952 -82.7776 -119.952 -4481.42 20.652 -82.7776 20.652 -4089.94 GPRESSURE: 1991 -4460.19 -122.053 -84.5074 -119.154 -4480.48 24.8158 -84.4 24.216 -4093.76 ENERGY: 1991 2559.6385 3615.4080 5573.0317 9.9792 -90282.7139 2155.8349 0.0000 0.0000 0.0000 -76368.8216 0.0000 -76368.8216 -76368.8216 0.0000 -4341.8406 -4344.8112 329585.6008 -4341.8406 -4344.8112 PRESSURE: 1992 -4475.2 -123.229 -75.1396 -123.229 -4490.19 22.9113 -75.1396 22.9113 -4094.1 GPRESSURE: 1992 -4478.87 -126.849 -80.8831 -123.977 -4488.41 25.4487 -80.4501 25.7598 -4095.48 ENERGY: 1992 2562.9131 3618.9154 5572.9065 9.8935 -90290.6442 2157.8791 0.0000 0.0000 0.0000 -76368.1365 0.0000 -76368.1365 -76368.1365 0.0000 -4353.1623 -4354.2521 329585.6008 -4353.1623 -4354.2521 LINE MINIMIZER BRACKET: DX 0.000482252 0.000964504 DU -1.70116 0.685135 DUDX -4933.35 -2086.62 3616.15 PRESSURE: 1993 -4461.74 -121.131 -79.8866 -121.131 -4484.39 21.5249 -79.8866 21.5249 -4091.2 GPRESSURE: 1993 -4467.14 -123.8 -83.1155 -120.91 -4483.41 25.0782 -82.8896 24.8175 -4094.35 ENERGY: 1993 2560.3954 3616.5797 5572.9788 9.9412 -90285.6704 2156.5639 0.0000 0.0000 0.0000 -76369.2114 0.0000 -76369.2114 -76369.2114 0.0000 -4345.7767 -4348.3001 329585.6008 -4345.7767 -4348.3001 LINE MINIMIZER BRACKET: DX 0.000359774 0.00060473 DU -0.389737 1.07487 DUDX -2086.62 38.8812 3616.15 PRESSURE: 1994 -4460.97 -121.007 -80.1759 -121.007 -4484.09 21.4268 -80.1759 21.4268 -4091.05 GPRESSURE: 1994 -4466.46 -123.62 -83.2559 -120.729 -4483.12 25.0421 -83.0405 24.7452 -4094.28 ENERGY: 1994 2560.2948 3616.4553 5572.9837 9.9447 -90285.3773 2156.4892 0.0000 0.0000 0.0000 -76369.2096 0.0000 -76369.2096 -76369.2096 0.0000 -4345.3707 -4347.9522 329585.6008 -4345.3707 -4347.9522 LINE MINIMIZER BRACKET: DX 3.59774e-05 0.00060473 DU -0.00179103 1.07487 DUDX -173.695 38.8812 3616.15 PRESSURE: 1995 -4461.58 -121.104 -79.9485 -121.104 -4484.33 21.5019 -79.9485 21.5019 -4091.17 GPRESSURE: 1995 -4467 -123.76 -83.144 -120.871 -4483.35 25.0681 -82.9213 24.7998 -4094.33 ENERGY: 1995 2560.3729 3616.5523 5572.9799 9.9420 -90285.6083 2156.5474 0.0000 0.0000 0.0000 -76369.2139 0.0000 -76369.2139 -76369.2139 0.0000 -4345.6899 -4348.2263 329585.6008 -4345.6899 -4348.2263 LINE MINIMIZER BRACKET: DX 2.80889e-05 7.88851e-06 DU -0.00429066 0.00249963 DUDX -173.695 -7.74077 38.8812 LINE MINIMIZER REDUCING GRADIENT FROM 7211.49 TO 7.21149 PRESSURE: 1996 -4457.19 -118.806 -81.0608 -118.806 -4485.26 22.8841 -81.0608 22.8841 -4095.98 GPRESSURE: 1996 -4460.44 -122.443 -83.5476 -119.145 -4482.22 24.6743 -83.4615 25.2055 -4095.66 ENERGY: 1996 2561.2122 3616.3907 5572.8829 9.9143 -90289.5905 2157.1054 0.0000 0.0000 0.0000 -76372.0850 0.0000 -76372.0850 -76372.0850 0.0000 -4346.1436 -4346.1082 329585.6008 -4346.1436 -4346.1082 PRESSURE: 1997 -4453.26 -116.5 -82.1204 -116.5 -4486.71 24.2799 -82.1204 24.2799 -4101.28 GPRESSURE: 1997 -4453.87 -121.12 -83.8886 -117.401 -4481.1 24.3067 -83.9439 25.6386 -4097.02 ENERGY: 1997 2562.9576 3616.4988 5572.8022 9.8966 -90293.5144 2157.7240 0.0000 0.0000 0.0000 -76373.6353 0.0000 -76373.6353 -76373.6353 0.0000 -4347.0825 -4343.9980 329585.6008 -4347.0825 -4343.9980 PRESSURE: 1998 -4447.26 -112.004 -84.1921 -112.004 -4491.48 27.0779 -84.1921 27.0779 -4113.34 GPRESSURE: 1998 -4441.12 -118.582 -84.5203 -114.014 -4479.25 23.6169 -84.844 26.546 -4099.83 ENERGY: 1998 2569.1701 3617.5229 5572.6892 9.8911 -90301.4256 2159.1454 0.0000 0.0000 0.0000 -76373.0070 0.0000 -76373.0070 -76373.0070 0.0000 -4350.6937 -4340.0658 329585.6008 -4350.6937 -4340.0658 LINE MINIMIZER BRACKET: DX 0.000479752 0.000959504 DU -1.55032 0.62827 DUDX -4594.85 -1976.32 3269.01 PRESSURE: 1999 -4450.69 -114.807 -82.9007 -114.807 -4488.26 25.3079 -82.9007 25.3079 -4105.53 GPRESSURE: 1999 -4448.99 -120.163 -84.1318 -116.127 -4480.41 24.0174 -84.2866 25.9515 -4098.01 ENERGY: 1999 2564.8651 3616.7571 5572.7522 9.8898 -90296.4714 2158.2288 0.0000 0.0000 0.0000 -76373.9783 0.0000 -76373.9783 -76373.9783 0.0000 -4348.1628 -4342.4709 329585.6008 -4348.1628 -4342.4709 LINE MINIMIZER BRACKET: DX 0.000360359 0.000599145 DU -0.343058 0.971328 DUDX -1976.32 -7.65836 3269.01 PRESSURE: 2000 -4450.34 -114.524 -83.0335 -114.524 -4488.56 25.4882 -83.0335 25.4882 -4106.29 GPRESSURE: 2000 -4448.23 -120.001 -84.1752 -115.912 -4480.3 23.9796 -84.3472 26.0138 -4098.2 TIMING: 2000 CPU: 291.389, 0.143075/step Wall: 291.389, 0.143075/step, 0.0794859 hours remaining, 2578.250000 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 2565.2319 3616.8148 5572.7448 9.8892 -90296.9824 2158.3161 0.0000 0.0000 0.0000 -76373.9856 0.0000 -76373.9856 -76373.9856 0.0000 -4348.3954 -4342.2436 329585.6008 -4348.3954 -4342.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 5.99145e-05 0.00053923 DU -0.00723809 0.978566 DUDX -7.65836 319.89 3269.01 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, 2581.242 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4450.48 -114.634 -82.9733 -114.634 -4488.45 25.4169 -82.9733 25.4169 -4106.01 GPRESSURE: 2001 -4448.52 -120.068 -84.1476 -115.997 -4480.34 23.9875 -84.3127 25.9851 -4098.13 ENERGY: 2001 2565.0971 3616.7934 5572.7475 9.8894 -90296.7999 2158.2843 0.0000 0.0000 0.0000 -76373.9881 0.0000 -76373.9881 -76373.9881 0.0000 -4348.3135 -4342.3295 329585.6008 -4348.3135 -4342.3295 LINE MINIMIZER BRACKET: DX 3.81693e-05 2.17452e-05 DU -0.00981605 0.00257796 DUDX -7.65836 200.991 319.89 PRESSURE: 2002 -4450.53 -114.669 -82.9576 -114.669 -4488.41 25.3851 -82.9576 25.3851 -4105.9 GPRESSURE: 2002 -4448.62 -120.087 -84.1446 -116.023 -4480.36 23.9862 -84.3071 25.9698 -4098.09 ENERGY: 2002 2565.0457 3616.7853 5572.7485 9.8895 -90296.7264 2158.2721 0.0000 0.0000 0.0000 -76373.9853 0.0000 -76373.9853 -76373.9853 0.0000 -4348.2785 -4342.3587 329585.6008 -4348.2785 -4342.3587 LINE MINIMIZER BRACKET: DX 8.37225e-06 2.17452e-05 DU -0.00289241 0.00257796 DUDX 155.247 200.991 319.89 PRESSURE: 2003 -4450.48 -114.634 -82.9733 -114.634 -4488.45 25.4169 -82.9733 25.4169 -4106.01 GPRESSURE: 2003 -4448.52 -120.068 -84.1476 -115.997 -4480.34 23.9875 -84.3127 25.9851 -4098.13 ENERGY: 2003 2565.0971 3616.7934 5572.7475 9.8894 -90296.7999 2158.2843 0.0000 0.0000 0.0000 -76373.9882 0.0000 -76373.9882 -76373.9882 0.0000 -4348.3135 -4342.3295 329585.6008 -4348.3135 -4342.3295 LINE MINIMIZER REDUCING GRADIENT FROM 9240.64 TO 9.24064 PRESSURE: 2004 -4454.85 -118.013 -82.908 -118.013 -4492.44 25.2426 -82.908 25.2426 -4101.98 GPRESSURE: 2004 -4453.81 -122.67 -81.5702 -118.956 -4484.38 23.6279 -82.2707 26.1833 -4094.87 ENERGY: 2004 2564.5862 3616.3605 5572.7180 9.8668 -90299.4143 2158.9111 0.0000 0.0000 0.0000 -76376.9717 0.0000 -76376.9717 -76376.9717 0.0000 -4349.7557 -4344.3529 329585.6008 -4349.7557 -4344.3529 PRESSURE: 2005 -4459.96 -121.477 -82.7618 -121.477 -4497.24 25.033 -82.7618 25.033 -4098.54 GPRESSURE: 2005 -4459.24 -125.361 -78.9039 -121.996 -4488.6 23.2376 -80.1417 26.3477 -4091.63 ENERGY: 2005 2565.3077 3616.1951 5572.6994 9.8518 -90302.0429 2159.6131 0.0000 0.0000 0.0000 -76378.3759 0.0000 -76378.3759 -76378.3759 0.0000 -4351.9130 -4346.4916 329585.6008 -4351.9130 -4346.4916 PRESSURE: 2006 -4472.43 -128.66 -82.4692 -128.66 -4509.06 24.8711 -82.4692 24.8711 -4093.67 GPRESSURE: 2006 -4470.53 -130.963 -73.5486 -128.308 -4497.4 22.7378 -75.8503 26.936 -4085.47 ENERGY: 2006 2570.4487 3616.6685 5572.6946 9.8441 -90307.3592 2161.2478 0.0000 0.0000 0.0000 -76376.4554 0.0000 -76376.4554 -76376.4554 0.0000 -4358.3880 -4351.1305 329585.6008 -4358.3880 -4351.1305 LINE MINIMIZER BRACKET: DX 0.000408425 0.000816849 DU -1.40417 1.9205 DUDX -5368.38 -1492.56 6273.88 PRESSURE: 2007 -4462.11 -122.847 -82.7273 -122.847 -4499.36 24.9925 -82.7273 24.9925 -4097.41 GPRESSURE: 2007 -4461.35 -126.425 -77.8864 -123.199 -4490.33 23.1302 -79.3342 26.4506 -4090.43 ENERGY: 2007 2565.9201 3616.2030 5572.6951 9.8479 -90303.0816 2159.9063 0.0000 0.0000 0.0000 -76378.5092 0.0000 -76378.5092 -76378.5092 0.0000 -4352.9597 -4347.3683 329585.6008 -4352.9597 -4347.3683 LINE MINIMIZER BRACKET: DX 0.000158598 0.000658251 DU -0.133265 2.05376 DUDX -1492.56 13.7245 6273.88 PRESSURE: 2008 -4461.89 -122.708 -82.7372 -122.708 -4499.16 24.9943 -82.7372 24.9943 -4097.51 GPRESSURE: 2008 -4461.13 -126.317 -77.995 -123.077 -4490.17 23.1379 -79.4215 26.4382 -4090.54 ENERGY: 2008 2565.8505 3616.2004 5572.6954 9.8483 -90302.9800 2159.8764 0.0000 0.0000 0.0000 -76378.5090 0.0000 -76378.5090 -76378.5090 0.0000 -4352.8530 -4347.2828 329585.6008 -4352.8530 -4347.2828 LINE MINIMIZER BRACKET: DX 1.58598e-05 0.000658251 DU -0.000201738 2.05376 DUDX -136.914 13.7245 6273.88 PRESSURE: 2009 -4462.05 -122.811 -82.7303 -122.811 -4499.3 24.9899 -82.7303 24.9899 -4097.44 GPRESSURE: 2009 -4461.29 -126.397 -77.9153 -123.167 -4490.28 23.1288 -79.3571 26.4445 -4090.46 ENERGY: 2009 2565.9018 3616.2023 5572.6952 9.8480 -90303.0524 2159.8985 0.0000 0.0000 0.0000 -76378.5065 0.0000 -76378.5065 -76378.5065 0.0000 -4352.9287 -4347.3429 329585.6008 -4352.9287 -4347.3429 LINE MINIMIZER BRACKET: DX 4.11556e-06 0.000658251 DU -0.00261928 2.05376 DUDX -25.3613 13.7245 6273.88 PRESSURE: 2010 -4462.11 -122.844 -82.7284 -122.844 -4499.35 24.9927 -82.7284 24.9927 -4097.41 GPRESSURE: 2010 -4461.34 -126.423 -77.8902 -123.196 -4490.32 23.1305 -79.3373 26.4505 -4090.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2565.9183 3616.2030 5572.6951 9.8479 -90303.0784 2159.9055 0.0000 0.0000 0.0000 -76378.5086 0.0000 -76378.5086 -76378.5086 0.0000 -4352.9562 -4347.3653 329585.6008 -4352.9562 -4347.3653 LINE MINIMIZER BRACKET: DX 4.11556e-07 0.000658251 DU -0.000572701 2.05376 DUDX 9.81058 13.7245 6273.88 PRESSURE: 2011 -4462.11 -122.847 -82.7273 -122.847 -4499.36 24.9925 -82.7273 24.9925 -4097.41 GPRESSURE: 2011 -4461.35 -126.425 -77.8864 -123.199 -4490.33 23.1302 -79.3342 26.4506 -4090.43 ENERGY: 2011 2565.9201 3616.2030 5572.6951 9.8479 -90303.0816 2159.9063 0.0000 0.0000 0.0000 -76378.5092 0.0000 -76378.5092 -76378.5092 0.0000 -4352.9597 -4347.3683 329585.6008 -4352.9597 -4347.3683 LINE MINIMIZER REDUCING GRADIENT FROM 9392.72 TO 9.39272 PRESSURE: 2012 -4450.45 -121.093 -82.6425 -121.093 -4489.93 26.6204 -82.6425 26.6204 -4088.69 GPRESSURE: 2012 -4453.12 -123.451 -77.5448 -120.895 -4485.75 25.7846 -79.1208 28.891 -4085.77 ENERGY: 2012 2563.7043 3614.6567 5572.6401 9.8543 -90302.5710 2160.0959 0.0000 0.0000 0.0000 -76381.6197 0.0000 -76381.6197 -76381.6197 0.0000 -4343.0266 -4341.5455 329585.6008 -4343.0266 -4341.5455 PRESSURE: 2013 -4439.6 -119.335 -82.5837 -119.335 -4481.29 28.1892 -82.5837 28.1892 -4080.53 GPRESSURE: 2013 -4445.08 -120.468 -77.2357 -118.58 -4481.33 28.3939 -78.9391 31.2861 -4081.05 ENERGY: 2013 2562.5326 3613.3947 5572.6002 9.8732 -90302.0897 2160.3620 0.0000 0.0000 0.0000 -76383.3271 0.0000 -76383.3271 -76383.3271 0.0000 -4333.8093 -4335.8216 329585.6008 -4333.8093 -4335.8216 PRESSURE: 2014 -4419.91 -115.966 -82.3185 -115.966 -4466.22 31.3864 -82.3185 31.3864 -4066.34 GPRESSURE: 2014 -4429.14 -114.635 -76.4822 -114.084 -4472.78 33.7198 -78.4248 36.1852 -4071.95 ENERGY: 2014 2563.3258 3611.7224 5572.5656 9.9488 -90301.1926 2161.1281 0.0000 0.0000 0.0000 -76382.5019 0.0000 -76382.5019 -76382.5019 0.0000 -4317.4931 -4324.6231 329585.6008 -4317.4931 -4324.6231 LINE MINIMIZER BRACKET: DX 0.00040746 0.00081492 DU -1.70736 0.82519 DUDX -5907.96 -2418.94 4575.19 PRESSURE: 2015 -4432.31 -118.158 -82.5119 -118.158 -4475.64 29.3985 -82.5119 29.3985 -4075.14 GPRESSURE: 2015 -4439.4 -118.426 -76.986 -117.009 -4478.26 30.3471 -78.7792 33.0887 -4077.73 ENERGY: 2015 2562.3345 3612.6758 5572.5811 9.8941 -90301.7300 2160.5961 0.0000 0.0000 0.0000 -76383.6484 0.0000 -76383.6484 -76383.6484 0.0000 -4327.6971 -4331.7965 329585.6008 -4327.6971 -4331.7965 LINE MINIMIZER BRACKET: DX 0.000287224 0.000527696 DU -0.321282 1.14647 DUDX -2418.94 43.3686 4575.19 PRESSURE: 2016 -4433 -118.282 -82.5329 -118.282 -4476.17 29.2702 -82.5329 29.2702 -4075.66 GPRESSURE: 2016 -4439.94 -118.637 -77.0251 -117.173 -4478.54 30.1446 -78.81 32.9006 -4078.06 ENERGY: 2016 2562.3309 3612.7413 5572.5827 9.8917 -90301.7525 2160.5709 0.0000 0.0000 0.0000 -76383.6348 0.0000 -76383.6348 -76383.6348 0.0000 -4328.2773 -4332.1816 329585.6008 -4328.2773 -4332.1816 LINE MINIMIZER BRACKET: DX 2.87224e-05 0.000527696 DU -0.0135144 1.14647 DUDX -202.973 43.3686 4575.19 PRESSURE: 2017 -4432.38 -118.168 -82.5109 -118.168 -4475.69 29.3843 -82.5109 29.3843 -4075.19 GPRESSURE: 2017 -4439.45 -118.444 -76.9865 -117.022 -4478.28 30.3258 -78.779 33.0686 -4077.77 ENERGY: 2017 2562.3339 3612.6823 5572.5813 9.8938 -90301.7306 2160.5936 0.0000 0.0000 0.0000 -76383.6457 0.0000 -76383.6457 -76383.6457 0.0000 -4327.7530 -4331.8331 329585.6008 -4327.7530 -4331.8331 LINE MINIMIZER BRACKET: DX 2.87224e-06 0.000527696 DU -0.00264147 1.14647 DUDX 18.7771 43.3686 4575.19 PRESSURE: 2018 -4432.31 -118.158 -82.5119 -118.158 -4475.64 29.3985 -82.5119 29.3985 -4075.14 GPRESSURE: 2018 -4439.4 -118.426 -76.986 -117.009 -4478.26 30.3471 -78.7792 33.0887 -4077.73 ENERGY: 2018 2562.3345 3612.6758 5572.5811 9.8941 -90301.7300 2160.5961 0.0000 0.0000 0.0000 -76383.6484 0.0000 -76383.6484 -76383.6484 0.0000 -4327.6971 -4331.7965 329585.6008 -4327.6971 -4331.7965 LINE MINIMIZER REDUCING GRADIENT FROM 7853.38 TO 7.85338 PRESSURE: 2019 -4436.66 -119.917 -81.0688 -119.917 -4476.62 29.6211 -81.0688 29.6211 -4078.59 GPRESSURE: 2019 -4442.53 -120.532 -77.5462 -119.572 -4482.25 30.0229 -78.9989 32.5511 -4083.28 ENERGY: 2019 2562.4470 3611.2564 5572.5071 9.9222 -90303.9830 2161.2265 0.0000 0.0000 0.0000 -76386.6238 0.0000 -76386.6238 -76386.6238 0.0000 -4330.6211 -4336.0178 329585.6008 -4330.6211 -4336.0178 PRESSURE: 2020 -4441.46 -121.737 -79.7031 -121.737 -4478.11 29.8675 -79.7031 29.8675 -4082.41 GPRESSURE: 2020 -4445.61 -122.698 -78.1773 -122.194 -4486.22 29.7307 -79.2894 32.0407 -4088.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2563.3310 3610.0830 5572.4429 9.9571 -90306.1474 2161.9163 0.0000 0.0000 0.0000 -76388.4171 0.0000 -76388.4171 -76388.4171 0.0000 -4333.9927 -4340.1776 329585.6008 -4333.9927 -4340.1776 PRESSURE: 2021 -4452.79 -125.516 -76.8351 -125.516 -4482.68 30.406 -76.8351 30.406 -4091.8 GPRESSURE: 2021 -4451.96 -127.144 -79.302 -127.559 -4494.2 29.2279 -79.7244 31.084 -4099.82 ENERGY: 2021 2567.4149 3608.4742 5572.3442 10.0472 -90310.5080 2163.4783 0.0000 0.0000 0.0000 -76388.7491 0.0000 -76388.7491 -76388.7491 0.0000 -4342.4243 -4348.6603 329585.6008 -4342.4243 -4348.6603 PRESSURE: 2022 -4482.27 -133.238 -71.0707 -133.238 -4498.72 31.4403 -71.0707 31.4403 -4117.02 GPRESSURE: 2022 -4465.32 -136.141 -81.5316 -138.393 -4510.82 28.333 -80.5632 29.2248 -4122.52 ENERGY: 2022 2584.8700 3608.2100 5572.2652 10.3078 -90319.3511 2167.3639 0.0000 0.0000 0.0000 -76376.3342 0.0000 -76376.3342 -76376.3342 0.0000 -4366.0053 -4366.2175 329585.6008 -4366.0053 -4366.2175 LINE MINIMIZER BRACKET: DX 0.000869327 0.00173865 DU -0.332014 12.4149 DUDX -2879.98 2107.27 12140.7 PRESSURE: 2023 -4447.71 -123.927 -78.0509 -123.927 -4480.47 30.1821 -78.0509 30.1821 -4087.58 GPRESSURE: 2023 -4449.24 -125.276 -78.8316 -125.295 -4490.8 29.4379 -79.5433 31.4934 -4095.11 ENERGY: 2023 2565.3091 3609.0351 5572.3812 10.0058 -90308.6595 2162.7871 0.0000 0.0000 0.0000 -76389.1413 0.0000 -76389.1413 -76389.1413 0.0000 -4338.5839 -4345.0484 329585.6008 -4338.5839 -4345.0484 LINE MINIMIZER BRACKET: DX 0.000501355 0.000367973 DU -0.724213 0.3922 DUDX -2879.98 -5.80803 2107.27 LINE MINIMIZER REDUCING GRADIENT FROM 7705.99 TO 7.70599 PRESSURE: 2024 -4453.12 -119.861 -81.6222 -119.861 -4492.17 30.1494 -81.6222 30.1494 -4089.15 GPRESSURE: 2024 -4442.17 -120.966 -80.3738 -122.119 -4491.33 26.806 -81.9411 29.9663 -4086.07 ENERGY: 2024 2567.9131 3608.1666 5572.2551 10.0320 -90315.4058 2163.8145 0.0000 0.0000 0.0000 -76393.2245 0.0000 -76393.2245 -76393.2245 0.0000 -4344.8121 -4339.8580 329585.6008 -4344.8121 -4339.8580 PRESSURE: 2025 -4460.89 -115.949 -85.0887 -115.949 -4506.08 30.1405 -85.0887 30.1405 -4092.77 GPRESSURE: 2025 -4435.48 -116.779 -81.7827 -119.051 -4492.14 24.1965 -84.1891 28.4624 -4077.28 ENERGY: 2025 2574.3486 3608.2336 5572.1843 10.0930 -90322.1532 2165.0697 0.0000 0.0000 0.0000 -76392.2239 0.0000 -76392.2239 -76392.2239 0.0000 -4353.2473 -4334.9698 329585.6008 -4353.2473 -4334.9698 LINE MINIMIZER BRACKET: DX 0.000854415 0.000854415 DU -4.08318 1.00063 DUDX -7705.99 -1815.26 4089.7 PRESSURE: 2026 -4455.21 -118.672 -82.7295 -118.672 -4496.11 30.1262 -82.7295 30.1262 -4089.96 GPRESSURE: 2026 -4440.08 -119.7 -80.8556 -121.189 -4491.5 25.9905 -82.6832 29.4914 -4083.3 ENERGY: 2026 2569.4633 3608.0881 5572.2277 10.0469 -90317.4139 2164.1716 0.0000 0.0000 0.0000 -76393.4162 0.0000 -76393.4162 -76393.4162 0.0000 -4347.0927 -4338.2916 329585.6008 -4347.0927 -4338.2916 LINE MINIMIZER BRACKET: DX 0.000259676 0.00059474 DU -0.191748 1.19238 DUDX -1815.26 -22.3563 4089.7 PRESSURE: 2027 -4455.71 -118.388 -82.9655 -118.388 -4497.05 30.1395 -82.9655 30.1395 -4090.18 GPRESSURE: 2027 -4439.6 -119.396 -80.9492 -120.965 -4491.54 25.8234 -82.8353 29.3982 -4082.68 ENERGY: 2027 2569.8682 3608.0823 5572.2221 10.0508 -90317.8769 2164.2563 0.0000 0.0000 0.0000 -76393.3971 0.0000 -76393.3971 -76393.3971 0.0000 -4347.6473 -4337.9400 329585.6008 -4347.6473 -4337.9400 LINE MINIMIZER BRACKET: DX 0.000259676 5.9474e-05 DU -0.191748 0.0191291 DUDX -1815.26 -22.3563 388.564 PRESSURE: 2028 -4455.27 -118.642 -82.7554 -118.642 -4496.2 30.1255 -82.7554 30.1255 -4089.99 GPRESSURE: 2028 -4440.04 -119.668 -80.8673 -121.165 -4491.5 25.9717 -82.701 29.4794 -4083.24 ENERGY: 2028 2569.5030 3608.0873 5572.2271 10.0473 -90317.4637 2164.1800 0.0000 0.0000 0.0000 -76393.4189 0.0000 -76393.4189 -76393.4189 0.0000 -4347.1518 -4338.2607 329585.6008 -4347.1518 -4338.2607 LINE MINIMIZER BRACKET: DX 5.9474e-06 5.35266e-05 DU -0.00267545 0.0218045 DUDX -22.3563 18.7367 388.564 PRESSURE: 2029 -4455.27 -118.647 -82.7519 -118.647 -4496.2 30.1266 -82.7519 30.1266 -4089.99 GPRESSURE: 2029 -4440.05 -119.673 -80.8651 -121.17 -4491.51 25.9747 -82.6983 29.4819 -4083.25 ENERGY: 2029 2569.4990 3608.0874 5572.2272 10.0473 -90317.4630 2164.1792 0.0000 0.0000 0.0000 -76393.4229 0.0000 -76393.4229 -76393.4229 0.0000 -4347.1510 -4338.2688 329585.6008 -4347.1510 -4338.2688 LINE MINIMIZER BRACKET: DX 5.35266e-06 5.9474e-07 DU -0.00671844 0.00404298 DUDX -22.3563 14.6143 18.7367 PRESSURE: 2030 -4455.26 -118.651 -82.7499 -118.651 -4496.19 30.1272 -82.7499 30.1272 -4089.99 GPRESSURE: 2030 -4440.05 -119.677 -80.8643 -121.173 -4491.5 25.9766 -82.6971 29.4834 -4083.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2569.4955 3608.0874 5572.2272 10.0472 -90317.4576 2164.1784 0.0000 0.0000 0.0000 -76393.4218 0.0000 -76393.4218 -76393.4218 0.0000 -4347.1446 -4338.2705 329585.6008 -4347.1446 -4338.2705 LINE MINIMIZER BRACKET: DX 5.35266e-07 5.9474e-07 DU -0.00115666 0.00404298 DUDX 10.9211 14.6143 18.7367 PRESSURE: 2031 -4455.27 -118.647 -82.7519 -118.647 -4496.2 30.1266 -82.7519 30.1266 -4089.99 GPRESSURE: 2031 -4440.05 -119.673 -80.8651 -121.169 -4491.51 25.9747 -82.6983 29.4819 -4083.25 ENERGY: 2031 2569.4990 3608.0874 5572.2272 10.0473 -90317.4630 2164.1792 0.0000 0.0000 0.0000 -76393.4229 0.0000 -76393.4229 -76393.4229 0.0000 -4347.1510 -4338.2688 329585.6008 -4347.1510 -4338.2688 LINE MINIMIZER REDUCING GRADIENT FROM 8506.63 TO 8.50663 PRESSURE: 2032 -4463.98 -121.045 -79.6296 -121.045 -4500.33 31.5054 -79.6296 31.5054 -4101.86 GPRESSURE: 2032 -4447.03 -121.312 -77.119 -123.131 -4490.91 27.5216 -79.1038 31.0906 -4090.52 ENERGY: 2032 2568.6321 3608.4644 5572.1805 10.0676 -90320.4267 2164.9128 0.0000 0.0000 0.0000 -76396.1693 0.0000 -76396.1693 -76396.1693 0.0000 -4355.3902 -4342.8199 329585.6008 -4355.3902 -4342.8199 PRESSURE: 2033 -4473.29 -123.515 -76.5216 -123.515 -4504.99 32.8508 -76.5216 32.8508 -4114.23 GPRESSURE: 2033 -4454.08 -123.009 -73.3731 -125.153 -4490.31 29.0456 -75.5084 32.6675 -4097.8 ENERGY: 2033 2568.7934 3609.1139 5572.1479 10.0958 -90323.3316 2165.7069 0.0000 0.0000 0.0000 -76397.4736 0.0000 -76397.4736 -76397.4736 0.0000 -4364.1700 -4347.3958 329585.6008 -4364.1700 -4347.3958 PRESSURE: 2034 -4493.87 -128.561 -70.1557 -128.561 -4516.19 35.5144 -70.1557 35.5144 -4140.86 GPRESSURE: 2034 -4468.48 -126.491 -65.6895 -129.287 -4489.43 32.1012 -68.134 35.8117 -4112.75 ENERGY: 2034 2572.2026 3611.2318 5572.1256 10.1767 -90329.2141 2167.4812 0.0000 0.0000 0.0000 -76395.9962 0.0000 -76395.9962 -76395.9962 0.0000 -4383.6394 -4356.8895 329585.6008 -4383.6394 -4356.8895 LINE MINIMIZER BRACKET: DX 0.000397949 0.000795897 DU -1.3043 1.47744 DUDX -5067.94 -1624.02 5280.33 PRESSURE: 2035 -4477.86 -124.691 -75.0335 -124.691 -4507.36 33.4696 -75.0335 33.4696 -4120.17 GPRESSURE: 2035 -4457.4 -123.822 -71.5831 -126.12 -4490.06 29.7519 -73.7908 33.3936 -4101.2 ENERGY: 2035 2569.2206 3609.5104 5572.1376 10.1118 -90324.6795 2166.0985 0.0000 0.0000 0.0000 -76397.6007 0.0000 -76397.6007 -76397.6007 0.0000 -4368.4663 -4349.5503 329585.6008 -4368.4663 -4349.5503 LINE MINIMIZER BRACKET: DX 0.000185694 0.000610204 DU -0.127082 1.60452 DUDX -1624.02 -15.1802 5280.33 PRESSURE: 2036 -4479.38 -125.073 -74.5687 -125.073 -4508.21 33.6715 -74.5687 33.6715 -4122.21 GPRESSURE: 2036 -4458.48 -124.085 -71.019 -126.433 -4490.01 29.9837 -73.248 33.6341 -4102.37 ENERGY: 2036 2569.4099 3609.6536 5572.1349 10.1174 -90325.1448 2166.2301 0.0000 0.0000 0.0000 -76397.5989 0.0000 -76397.5989 -76397.5989 0.0000 -4369.9332 -4350.2886 329585.6008 -4369.9332 -4350.2886 LINE MINIMIZER BRACKET: DX 0.000185694 6.10204e-05 DU -0.127082 0.0018036 DUDX -1624.02 -15.1802 513.765 PRESSURE: 2037 -4478.1 -124.753 -74.9599 -124.753 -4507.5 33.5068 -74.9599 33.5068 -4120.5 GPRESSURE: 2037 -4457.56 -123.864 -71.4917 -126.17 -4490.04 29.7948 -73.7041 33.4371 -4101.37 ENERGY: 2037 2569.2510 3609.5342 5572.1371 10.1128 -90324.7455 2166.1207 0.0000 0.0000 0.0000 -76397.5897 0.0000 -76397.5897 -76397.5897 0.0000 -4368.6990 -4349.6602 329585.6008 -4368.6990 -4349.6602 LINE MINIMIZER BRACKET: DX 0.000185694 1.03526e-05 DU -0.127082 0.010982 DUDX -1624.02 -15.1802 74.5556 PRESSURE: 2038 -4477.88 -124.699 -75.0296 -124.699 -4507.38 33.4724 -75.0296 33.4724 -4120.2 GPRESSURE: 2038 -4457.41 -123.828 -71.5771 -126.127 -4490.06 29.7554 -73.7856 33.3969 -4101.21 ENERGY: 2038 2569.2236 3609.5128 5572.1375 10.1119 -90324.6840 2166.1007 0.0000 0.0000 0.0000 -76397.5976 0.0000 -76397.5976 -76397.5976 0.0000 -4368.4872 -4349.5591 329585.6008 -4368.4872 -4349.5591 LINE MINIMIZER BRACKET: DX 0.000185694 1.03526e-06 DU -0.127082 0.00312354 DUDX -1624.02 -15.1802 -6.18816 PRESSURE: 2039 -4477.86 -124.691 -75.0335 -124.691 -4507.36 33.4696 -75.0335 33.4696 -4120.17 GPRESSURE: 2039 -4457.4 -123.822 -71.5831 -126.12 -4490.06 29.7519 -73.7908 33.3936 -4101.2 ENERGY: 2039 2569.2206 3609.5104 5572.1376 10.1118 -90324.6795 2166.0985 0.0000 0.0000 0.0000 -76397.6007 0.0000 -76397.6007 -76397.6007 0.0000 -4368.4663 -4349.5503 329585.6008 -4368.4663 -4349.5503 LINE MINIMIZER REDUCING GRADIENT FROM 8081.41 TO 8.08141 PRESSURE: 2040 -4467.74 -122.642 -75.4679 -122.642 -4508.13 33.4764 -75.4679 33.4764 -4116.19 GPRESSURE: 2040 -4452.77 -121.41 -73.6583 -123.903 -4494.06 31.2045 -75.6086 33.6737 -4102.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2567.0610 3609.3651 5572.0520 10.1374 -90325.4098 2166.4547 0.0000 0.0000 0.0000 -76400.3395 0.0000 -76400.3395 -76400.3395 0.0000 -4364.0207 -4349.9204 329585.6008 -4364.0207 -4349.9204 PRESSURE: 2041 -4458.32 -120.669 -75.9329 -120.669 -4509.27 33.5068 -75.9329 33.5068 -4112.61 GPRESSURE: 2041 -4448.3 -119.081 -75.7593 -121.761 -4497.91 32.6773 -77.4502 33.9751 -4104.59 ENERGY: 2041 2565.6887 3609.4383 5571.9765 10.1694 -90326.0802 2166.8676 0.0000 0.0000 0.0000 -76401.9396 0.0000 -76401.9396 -76401.9396 0.0000 -4360.0627 -4350.2667 329585.6008 -4360.0627 -4350.2667 PRESSURE: 2042 -4441.11 -116.628 -76.7093 -116.628 -4513.51 33.4931 -76.7093 33.4931 -4106.96 GPRESSURE: 2042 -4439.45 -114.314 -79.7552 -117.37 -4506.03 35.5488 -80.9267 34.4834 -4107.95 ENERGY: 2042 2565.3066 3610.2394 5571.8556 10.2523 -90327.4576 2167.8678 0.0000 0.0000 0.0000 -76401.9360 0.0000 -76401.9360 -76401.9360 0.0000 -4353.8591 -4351.1414 329585.6008 -4353.8591 -4351.1414 LINE MINIMIZER BRACKET: DX 0.000402649 0.000805298 DU -1.60014 0.0036507 DUDX -5439.04 -2794.33 2504.22 PRESSURE: 2043 -4449.49 -118.629 -76.3256 -118.629 -4511.19 33.503 -76.3256 33.503 -4109.58 GPRESSURE: 2043 -4443.91 -116.68 -77.7662 -119.552 -4502.02 34.1142 -79.1971 34.2358 -4106.3 ENERGY: 2043 2565.1041 3609.7292 5571.9111 10.2076 -90326.8221 2167.3375 0.0000 0.0000 0.0000 -76402.5327 0.0000 -76402.5327 -76402.5327 0.0000 -4356.7519 -4350.7457 329585.6008 -4356.7519 -4350.7457 LINE MINIMIZER BRACKET: DX 0.000401997 0.000403301 DU -0.593034 0.596684 DUDX -2794.33 -151.057 2504.22 PRESSURE: 2044 -4448.62 -118.432 -76.3746 -118.432 -4511.37 33.4871 -76.3746 33.4871 -4109.3 GPRESSURE: 2044 -4443.46 -116.447 -77.9754 -119.338 -4502.39 34.2435 -79.3811 34.2456 -4106.47 ENERGY: 2044 2565.0888 3609.7703 5571.9051 10.2118 -90326.8790 2167.3878 0.0000 0.0000 0.0000 -76402.5151 0.0000 -76402.5151 -76402.5151 0.0000 -4356.4297 -4350.7753 329585.6008 -4356.4297 -4350.7753 LINE MINIMIZER BRACKET: DX 0.000401997 4.03301e-05 DU -0.593034 0.0175109 DUDX -2794.33 -151.057 114.432 PRESSURE: 2045 -4449.38 -118.604 -76.3351 -118.604 -4511.2 33.5069 -76.3351 33.5069 -4109.54 GPRESSURE: 2045 -4443.86 -116.652 -77.796 -119.525 -4502.06 34.1365 -79.2242 34.2431 -4106.32 ENERGY: 2045 2565.1017 3609.7344 5571.9103 10.2082 -90326.8276 2167.3439 0.0000 0.0000 0.0000 -76402.5291 0.0000 -76402.5291 -76402.5291 0.0000 -4356.7077 -4350.7470 329585.6008 -4356.7077 -4350.7470 LINE MINIMIZER BRACKET: DX 0.000401997 5.20478e-06 DU -0.593034 0.00352674 DUDX -2794.33 -151.057 -116.788 PRESSURE: 2046 -4449.49 -118.629 -76.3256 -118.629 -4511.19 33.503 -76.3256 33.503 -4109.58 GPRESSURE: 2046 -4443.91 -116.68 -77.7662 -119.552 -4502.02 34.1142 -79.1971 34.2358 -4106.3 ENERGY: 2046 2565.1041 3609.7292 5571.9111 10.2076 -90326.8221 2167.3375 0.0000 0.0000 0.0000 -76402.5327 0.0000 -76402.5327 -76402.5327 0.0000 -4356.7519 -4350.7457 329585.6008 -4356.7519 -4350.7457 LINE MINIMIZER REDUCING GRADIENT FROM 7234.38 TO 7.23438 PRESSURE: 2047 -4450.63 -118.866 -73.3062 -118.866 -4507.87 31.0904 -73.3062 31.0904 -4104.48 GPRESSURE: 2047 -4448.09 -117.676 -74.9778 -120.641 -4501.93 31.7899 -76.9611 31.4038 -4104.46 ENERGY: 2047 2564.3711 3610.2895 5571.8112 10.2386 -90329.1363 2167.4809 0.0000 0.0000 0.0000 -76404.9449 0.0000 -76404.9449 -76404.9449 0.0000 -4354.3273 -4351.4957 329585.6008 -4354.3273 -4351.4957 PRESSURE: 2048 -4452.42 -119.122 -70.3728 -119.122 -4505.2 28.714 -70.3728 28.714 -4100.06 GPRESSURE: 2048 -4452.44 -118.683 -72.2595 -121.743 -4502.01 29.5062 -74.7935 28.6043 -4102.87 ENERGY: 2048 2564.4408 3611.0270 5571.7200 10.2745 -90331.5769 2167.6739 0.0000 0.0000 0.0000 -76406.4407 0.0000 -76406.4407 -76406.4407 0.0000 -4352.5586 -4352.4422 329585.6008 -4352.5586 -4352.4422 PRESSURE: 2049 -4457.48 -119.68 -64.4978 -119.68 -4501.59 23.8536 -64.4978 23.8536 -4092.69 GPRESSURE: 2049 -4461.2 -120.736 -66.7716 -123.976 -4502.51 24.8135 -70.4014 22.8909 -4099.86 ENERGY: 2049 2566.9869 3613.0338 5571.5635 10.3614 -90336.4943 2168.2124 0.0000 0.0000 0.0000 -76406.3362 0.0000 -76406.3362 -76406.3362 0.0000 -4350.5829 -4354.5254 329585.6008 -4350.5829 -4354.5254 LINE MINIMIZER BRACKET: DX 0.00041891 0.00083782 DU -1.49578 0.104439 DUDX -4775.54 -2316.06 2608.62 PRESSURE: 2050 -4454.58 -119.388 -67.5825 -119.388 -4503.23 26.4098 -67.5825 26.4098 -4096.3 GPRESSURE: 2050 -4456.59 -119.659 -69.6584 -122.803 -4502.24 27.2847 -72.7165 25.8975 -4101.41 TIMING: 2050 CPU: 298.584, 0.143906/step Wall: 298.584, 0.143906/step, 0.0779489 hours remaining, 2579.187500 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 2565.2489 3611.8907 5571.6414 10.3133 -90333.9126 2167.9038 0.0000 0.0000 0.0000 -76406.9146 0.0000 -76406.9146 -76406.9146 0.0000 -4351.3720 -4353.4106 329585.6008 -4351.3720 -4353.4106 LINE MINIMIZER BRACKET: DX 0.000397515 0.000440305 DU -0.473898 0.578337 DUDX -2316.06 19.5404 2608.62 PRESSURE: 2051 -4454.35 -119.358 -67.868 -119.358 -4503.43 26.6434 -67.868 26.6434 -4096.66 GPRESSURE: 2051 -4456.18 -119.558 -69.9261 -122.694 -4502.23 27.5095 -72.9314 26.1718 -4101.55 ENERGY: 2051 2565.1356 3611.7971 5571.6489 10.3092 -90333.6856 2167.8787 0.0000 0.0000 0.0000 -76406.9161 0.0000 -76406.9161 -76406.9161 0.0000 -4351.4778 -4353.3197 329585.6008 -4351.4778 -4353.3197 LINE MINIMIZER BRACKET: DX 0.000357763 3.97515e-05 DU -0.475421 0.00152232 DUDX -2316.06 -214.163 19.5404 PRESSURE: 2052 -4454.46 -119.371 -67.7468 -119.371 -4503.34 26.5405 -67.7468 26.5405 -4096.5 GPRESSURE: 2052 -4456.36 -119.601 -69.812 -122.74 -4502.23 27.4099 -72.8401 26.0513 -4101.49 ENERGY: 2052 2565.1827 3611.8366 5571.6457 10.3109 -90333.7822 2167.8893 0.0000 0.0000 0.0000 -76406.9170 0.0000 -76406.9170 -76406.9170 0.0000 -4351.4328 -4353.3586 329585.6008 -4351.4328 -4353.3586 LINE MINIMIZER BRACKET: DX 1.68608e-05 2.28907e-05 DU -0.000852413 0.00237473 DUDX -214.163 -115.037 19.5404 PRESSURE: 2053 -4454.48 -119.374 -67.7023 -119.374 -4503.31 26.5062 -67.7023 26.5062 -4096.46 GPRESSURE: 2053 -4456.42 -119.615 -69.7707 -122.755 -4502.22 27.3771 -72.8066 26.0112 -4101.47 ENERGY: 2053 2565.1999 3611.8508 5571.6446 10.3115 -90333.8151 2167.8931 0.0000 0.0000 0.0000 -76406.9152 0.0000 -76406.9152 -76406.9152 0.0000 -4351.4151 -4353.3708 329585.6008 -4351.4151 -4353.3708 LINE MINIMIZER BRACKET: DX 1.68608e-05 6.01813e-06 DU -0.000852413 0.00171847 DUDX -214.163 -115.037 -79.6675 PRESSURE: 2054 -4454.46 -119.371 -67.7468 -119.371 -4503.34 26.5405 -67.7468 26.5405 -4096.5 GPRESSURE: 2054 -4456.36 -119.601 -69.812 -122.74 -4502.23 27.4099 -72.8401 26.0513 -4101.49 ENERGY: 2054 2565.1827 3611.8366 5571.6457 10.3109 -90333.7822 2167.8893 0.0000 0.0000 0.0000 -76406.9170 0.0000 -76406.9170 -76406.9170 0.0000 -4351.4328 -4353.3586 329585.6008 -4351.4328 -4353.3586 LINE MINIMIZER REDUCING GRADIENT FROM 8137.13 TO 8.13713 PRESSURE: 2055 -4453.47 -118.311 -70.8752 -118.311 -4503.83 27.3007 -70.8752 27.3007 -4102.35 GPRESSURE: 2055 -4454.28 -119.208 -72.1793 -121.686 -4502.33 28.2155 -75.2307 26.9681 -4103.81 ENERGY: 2055 2564.9847 3612.8678 5571.5552 10.3161 -90337.2544 2168.0028 0.0000 0.0000 0.0000 -76409.5277 0.0000 -76409.5277 -76409.5277 0.0000 -4353.2194 -4353.4721 329585.6008 -4353.2194 -4353.4721 PRESSURE: 2056 -4453.12 -117.284 -74.0378 -117.284 -4504.95 28.0681 -74.0378 28.0681 -4108.85 GPRESSURE: 2056 -4452.31 -118.847 -74.5553 -120.666 -4502.54 29.0366 -77.6306 27.8969 -4106.3 ENERGY: 2056 2565.5390 3614.1134 5571.4744 10.3279 -90340.7935 2168.1691 0.0000 0.0000 0.0000 -76411.1697 0.0000 -76411.1697 -76411.1697 0.0000 -4355.6394 -4353.7189 329585.6008 -4355.6394 -4353.7189 PRESSURE: 2057 -4454.11 -115.056 -80.282 -115.056 -4508.84 29.5874 -80.282 29.5874 -4123.37 GPRESSURE: 2057 -4448.51 -117.944 -79.1456 -118.444 -4503.09 30.6936 -82.2891 29.754 -4111.42 ENERGY: 2057 2568.9067 3617.2470 5571.3416 10.3715 -90347.8417 2168.6648 0.0000 0.0000 0.0000 -76411.3101 0.0000 -76411.3101 -76411.3101 0.0000 -4362.1043 -4354.3416 329585.6008 -4362.1043 -4354.3416 PRESSURE: 2058 -4462.95 -110.759 -92.8128 -110.759 -4523.53 32.2388 -92.8128 32.2388 -4159.35 GPRESSURE: 2058 -4441.61 -116.305 -88.0975 -114.142 -4504.92 33.7036 -91.3879 33.1396 -4122.91 ENERGY: 2058 2584.7038 3626.0817 5571.1911 10.5397 -90362.1936 2170.3430 0.0000 0.0000 0.0000 -76399.3342 0.0000 -76399.3342 -76399.3342 0.0000 -4381.9436 -4356.4816 329585.6008 -4381.9436 -4356.4816 LINE MINIMIZER BRACKET: DX 0.000770475 0.00154095 DU -0.14042 11.9759 DUDX -2838.78 2475.39 13172.7 PRESSURE: 2059 -4453.43 -116.069 -77.3772 -116.069 -4506.77 28.9031 -77.3772 28.9031 -4116.33 GPRESSURE: 2059 -4450.32 -118.339 -77.0206 -119.456 -4502.84 29.9413 -80.1342 28.9099 -4109.01 ENERGY: 2059 2566.9633 3615.6811 5571.3987 10.3479 -90344.5820 2168.4065 0.0000 0.0000 0.0000 -76411.7845 0.0000 -76411.7845 -76411.7845 0.0000 -4358.8451 -4354.0530 329585.6008 -4358.8451 -4354.0530 LINE MINIMIZER BRACKET: DX 0.000411655 0.000358819 DU -0.614808 0.474388 DUDX -2838.78 -1.64616 2475.39 LINE MINIMIZER REDUCING GRADIENT FROM 8972.35 TO 8.97235 PRESSURE: 2060 -4445.46 -120.86 -77.277 -120.86 -4500.48 31.4795 -77.277 31.4795 -4104.98 GPRESSURE: 2060 -4443.85 -122.077 -76.8189 -123.424 -4498.92 32.1426 -78.4939 31.0606 -4101.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2566.3198 3616.0345 5571.2339 10.2508 -90348.4482 2168.7532 0.0000 0.0000 0.0000 -76415.8560 0.0000 -76415.8560 -76415.8560 0.0000 -4350.3084 -4348.0139 329585.6008 -4350.3084 -4348.0139 PRESSURE: 2061 -4440.11 -125.656 -77.2024 -125.656 -4496.91 34.0184 -77.2024 34.0184 -4096.11 GPRESSURE: 2061 -4437.66 -125.829 -76.5205 -127.396 -4495.34 34.3216 -76.7628 33.1831 -4093.94 ENERGY: 2061 2569.2217 3617.3626 5571.1161 10.1838 -90352.3930 2169.3535 0.0000 0.0000 0.0000 -76415.1553 0.0000 -76415.1553 -76415.1553 0.0000 -4344.3743 -4342.3134 329585.6008 -4344.3743 -4342.3134 LINE MINIMIZER BRACKET: DX 0.000719914 0.000719914 DU -4.07142 0.700709 DUDX -8972.35 -2351.34 4289.72 PRESSURE: 2062 -4443.21 -122.553 -77.2799 -122.553 -4498.84 32.4066 -77.2799 32.4066 -4101.54 GPRESSURE: 2062 -4441.58 -123.395 -76.76 -124.827 -4497.55 32.943 -77.9222 31.8406 -4098.6 ENERGY: 2062 2566.9405 3616.3928 5571.1869 10.2237 -90349.7904 2168.9358 0.0000 0.0000 0.0000 -76416.1107 0.0000 -76416.1107 -76416.1107 0.0000 -4347.8621 -4345.9091 329585.6008 -4347.8621 -4345.9091 LINE MINIMIZER BRACKET: DX 0.000254577 0.000465337 DU -0.254697 0.955405 DUDX -2351.34 -5.70203 4289.72 LINE MINIMIZER REDUCING GRADIENT FROM 6939.26 TO 6.93926 PRESSURE: 2063 -4438.88 -120.651 -76.9538 -120.651 -4494.66 29.3599 -76.9538 29.3599 -4097.21 GPRESSURE: 2063 -4442.11 -121.133 -76.8064 -123.125 -4498.94 29.5154 -77.1977 28.337 -4099.99 ENERGY: 2063 2564.9881 3615.5682 5571.0956 10.1723 -90349.1043 2168.8750 0.0000 0.0000 0.0000 -76418.4052 0.0000 -76418.4052 -76418.4052 0.0000 -4343.5798 -4347.0120 329585.6008 -4343.5798 -4347.0120 PRESSURE: 2064 -4435.03 -118.7 -76.5982 -118.7 -4490.94 26.241 -76.5982 26.241 -4093.44 GPRESSURE: 2064 -4442.67 -118.823 -76.8116 -121.372 -4500.34 26.0303 -76.4327 24.7733 -4101.5 ENERGY: 2064 2563.8360 3614.9461 5571.0116 10.1278 -90348.4170 2168.8592 0.0000 0.0000 0.0000 -76419.6364 0.0000 -76419.6364 -76419.6364 0.0000 -4339.8009 -4348.1703 329585.6008 -4339.8009 -4348.1703 PRESSURE: 2065 -4429.09 -114.704 -75.9114 -114.704 -4485.07 20.0813 -75.9114 20.0813 -4087.45 GPRESSURE: 2065 -4444.19 -114.11 -76.8094 -117.784 -4503.32 19.1765 -74.8831 17.7555 -4104.82 ENERGY: 2065 2563.9319 3614.3100 5570.8658 10.0598 -90347.1389 2168.9670 0.0000 0.0000 0.0000 -76419.0044 0.0000 -76419.0044 -76419.0044 0.0000 -4333.8667 -4350.7763 329585.6008 -4333.8667 -4350.7763 LINE MINIMIZER BRACKET: DX 0.000402885 0.00080577 DU -1.23116 0.631975 DUDX -4346.87 -1752.64 3444.04 PRESSURE: 2066 -4432.69 -117.331 -76.3766 -117.331 -4488.71 24.1088 -76.3766 24.1088 -4091.13 GPRESSURE: 2066 -4443.11 -117.206 -76.8324 -120.144 -4501.38 23.6523 -75.9175 22.3396 -4102.6 ENERGY: 2066 2563.5074 3614.6346 5570.9579 10.1011 -90347.9632 2168.8752 0.0000 0.0000 0.0000 -76419.8870 0.0000 -76419.8870 -76419.8870 0.0000 -4337.5093 -4349.0309 329585.6008 -4337.5093 -4349.0309 LINE MINIMIZER BRACKET: DX 0.000278331 0.000527439 DU -0.250673 0.882648 DUDX -1752.64 41.1106 3444.04 PRESSURE: 2067 -4432.91 -117.472 -76.4005 -117.472 -4488.93 24.3171 -76.4005 24.3171 -4091.35 GPRESSURE: 2067 -4443.07 -117.372 -76.8321 -120.27 -4501.29 23.8845 -75.9705 22.5776 -4102.49 ENERGY: 2067 2563.5231 3614.6614 5570.9631 10.1036 -90348.0129 2168.8726 0.0000 0.0000 0.0000 -76419.8891 0.0000 -76419.8891 -76419.8891 0.0000 -4337.7326 -4348.9483 329585.6008 -4337.7326 -4348.9483 LINE MINIMIZER BRACKET: DX 0.000250498 2.78331e-05 DU -0.25269 0.00201643 DUDX -1752.64 -138.285 41.1106 PRESSURE: 2068 -4432.83 -117.42 -76.3987 -117.42 -4488.85 24.2464 -76.3987 24.2464 -4091.27 GPRESSURE: 2068 -4443.07 -117.312 -76.8379 -120.223 -4501.31 23.8058 -75.959 22.497 -4102.52 ENERGY: 2068 2563.5175 3614.6525 5570.9614 10.1028 -90347.9899 2168.8734 0.0000 0.0000 0.0000 -76419.8823 0.0000 -76419.8823 -76419.8823 0.0000 -4337.6511 -4348.9675 329585.6008 -4337.6511 -4348.9675 LINE MINIMIZER BRACKET: DX 0.000250498 9.13222e-06 DU -0.25269 0.00680914 DUDX -1752.64 -138.285 -79.429 PRESSURE: 2069 -4432.91 -117.472 -76.4005 -117.472 -4488.93 24.3171 -76.4005 24.3171 -4091.35 GPRESSURE: 2069 -4443.07 -117.372 -76.8321 -120.27 -4501.29 23.8845 -75.9705 22.5776 -4102.49 ENERGY: 2069 2563.5231 3614.6614 5570.9631 10.1036 -90348.0129 2168.8726 0.0000 0.0000 0.0000 -76419.8891 0.0000 -76419.8891 -76419.8891 0.0000 -4337.7326 -4348.9483 329585.6008 -4337.7326 -4348.9483 LINE MINIMIZER REDUCING GRADIENT FROM 6426.43 TO 6.42643 PRESSURE: 2070 -4432.2 -117.662 -75.2708 -117.662 -4486.28 25.4984 -75.2708 25.4984 -4094.65 GPRESSURE: 2070 -4442.51 -117.267 -75.316 -120.61 -4499.99 25.3259 -74.5366 24.501 -4103.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2562.8883 3613.6393 5570.8916 10.0804 -90348.4541 2168.8204 0.0000 0.0000 0.0000 -76422.1341 0.0000 -76422.1341 -76422.1341 0.0000 -4337.7091 -4348.7660 329585.6008 -4337.7091 -4348.7660 PRESSURE: 2071 -4431.99 -117.865 -74.2047 -117.865 -4484.2 26.6581 -74.2047 26.6581 -4098.32 GPRESSURE: 2071 -4442.04 -117.178 -73.8392 -120.96 -4498.86 26.7619 -73.1516 26.4155 -4105.12 ENERGY: 2071 2562.8430 3612.7930 5570.8282 10.0662 -90348.9418 2168.8081 0.0000 0.0000 0.0000 -76423.6033 0.0000 -76423.6033 -76423.6033 0.0000 -4338.1725 -4348.6746 329585.6008 -4338.1725 -4348.6746 PRESSURE: 2072 -4432.85 -118.33 -72.0201 -118.33 -4481.32 28.7983 -72.0201 28.7983 -4107.07 GPRESSURE: 2072 -4441.18 -117.07 -70.7868 -121.72 -4496.64 29.4888 -70.278 30.095 -4108.06 ENERGY: 2072 2564.5223 3611.6277 5570.7254 10.0656 -90349.9364 2168.9064 0.0000 0.0000 0.0000 -76424.0890 0.0000 -76424.0890 -76424.0890 0.0000 -4340.4162 -4348.6257 329585.6008 -4340.4162 -4348.6257 PRESSURE: 2073 -4439.68 -119.061 -67.9382 -119.061 -4481.1 33.0316 -67.9382 33.0316 -4129.29 GPRESSURE: 2073 -4439.69 -116.709 -64.7613 -123.061 -4492.74 35.0397 -64.6277 37.5479 -4114.22 ENERGY: 2073 2574.9769 3611.4048 5570.6167 10.1762 -90351.8948 2169.6196 0.0000 0.0000 0.0000 -76415.1006 0.0000 -76415.1006 -76415.1006 0.0000 -4350.0224 -4348.8829 329585.6008 -4350.0224 -4348.8829 LINE MINIMIZER BRACKET: DX 0.000820407 0.00164081 DU -0.485772 8.98847 DUDX -2496.42 1443.97 9372.32 PRESSURE: 2074 -4432.32 -118.142 -72.8098 -118.142 -4482.11 28.016 -72.8098 28.016 -4103.72 GPRESSURE: 2074 -4441.44 -117.082 -71.8909 -121.431 -4497.37 28.4929 -71.3185 28.7626 -4106.95 ENERGY: 2074 2563.6566 3611.9605 5570.7582 10.0616 -90349.5508 2168.8525 0.0000 0.0000 0.0000 -76424.2615 0.0000 -76424.2615 -76424.2615 0.0000 -4339.3849 -4348.5881 329585.6008 -4339.3849 -4348.5881 LINE MINIMIZER BRACKET: DX 0.000529494 0.000290913 DU -0.658214 0.172442 DUDX -2496.42 45.1129 1443.97 PRESSURE: 2075 -4432.26 -118.114 -72.9402 -118.114 -4482.27 27.8788 -72.9402 27.8788 -4103.14 GPRESSURE: 2075 -4441.5 -117.09 -72.0771 -121.384 -4497.51 28.3177 -71.4951 28.5245 -4106.75 ENERGY: 2075 2563.5310 3612.0305 5570.7646 10.0614 -90349.4837 2168.8449 0.0000 0.0000 0.0000 -76424.2512 0.0000 -76424.2512 -76424.2512 0.0000 -4339.2240 -4348.5867 329585.6008 -4339.2240 -4348.5867 LINE MINIMIZER BRACKET: DX 5.29494e-05 0.000290913 DU -0.0102394 0.172442 DUDX -209.332 45.1129 1443.97 PRESSURE: 2076 -4432.32 -118.136 -72.8261 -118.136 -4482.13 28.0073 -72.8261 28.0073 -4103.67 GPRESSURE: 2076 -4441.45 -117.08 -71.9125 -121.423 -4497.39 28.4806 -71.339 28.7439 -4106.93 ENERGY: 2076 2563.6436 3611.9673 5570.7588 10.0616 -90349.5475 2168.8517 0.0000 0.0000 0.0000 -76424.2645 0.0000 -76424.2645 -76424.2645 0.0000 -4339.3725 -4348.5918 329585.6008 -4339.3725 -4348.5918 LINE MINIMIZER BRACKET: DX 4.76545e-05 5.29494e-06 DU -0.0132306 0.00299128 DUDX -209.332 19.6422 45.1129 PRESSURE: 2077 -4432.31 -118.132 -72.8366 -118.132 -4482.14 27.9947 -72.8366 27.9947 -4103.6 GPRESSURE: 2077 -4441.45 -117.079 -71.928 -121.419 -4497.4 28.4647 -71.3539 28.7222 -4106.9 ENERGY: 2077 2563.6320 3611.9736 5570.7594 10.0616 -90349.5354 2168.8510 0.0000 0.0000 0.0000 -76424.2579 0.0000 -76424.2579 -76424.2579 0.0000 -4339.3507 -4348.5845 329585.6008 -4339.3507 -4348.5845 LINE MINIMIZER BRACKET: DX 4.76545e-06 5.29494e-06 DU -0.00653593 0.00299128 DUDX -3.23046 19.6422 45.1129 LINE MINIMIZER REDUCING GRADIENT FROM 7138.04 TO 7.13804 PRESSURE: 2078 -4454.21 -119.178 -75.5349 -119.178 -4503.58 25.435 -75.5349 25.435 -4113.24 GPRESSURE: 2078 -4450.77 -117.916 -75.8874 -122.721 -4506.6 25.3428 -75.6362 26.2979 -4106.05 ENERGY: 2078 2567.0316 3610.4352 5570.6393 10.0149 -90354.7378 2168.7352 0.0000 0.0000 0.0000 -76427.8816 0.0000 -76427.8816 -76427.8816 0.0000 -4357.0090 -4354.4737 329585.6008 -4357.0090 -4354.4737 PRESSURE: 2079 -4478.02 -120.056 -78.2136 -120.056 -4527.13 22.8702 -78.2136 22.8702 -4124.73 GPRESSURE: 2079 -4460.22 -118.617 -79.7394 -123.886 -4516.09 22.2597 -79.8077 23.908 -4105.45 ENERGY: 2079 2573.0812 3609.6559 5570.5476 9.9850 -90359.9572 2168.7919 0.0000 0.0000 0.0000 -76427.8956 0.0000 -76427.8956 -76427.8956 0.0000 -4376.6292 -4360.5860 329585.6008 -4376.6292 -4360.5860 PRESSURE: 2080 -4531.71 -121.675 -83.5944 -121.675 -4580.54 17.553 -83.5944 17.553 -4153.59 GPRESSURE: 2080 -4479.89 -119.989 -87.2139 -126.167 -4535.88 16.0536 -87.9318 19.0439 -4105.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2593.1579 3610.3740 5570.4490 9.9744 -90370.6317 2169.4486 0.0000 0.0000 0.0000 -76417.2277 0.0000 -76417.2277 -76417.2277 0.0000 -4421.9468 -4373.6689 329585.6008 -4421.9468 -4373.6689 LINE MINIMIZER BRACKET: DX 0.000754946 0.00150989 DU -0.0139628 10.6679 DUDX -2429.04 2292.79 11793.5 PRESSURE: 2081 -4466 -119.616 -76.8554 -119.616 -4515.22 24.1545 -76.8554 24.1545 -4118.85 GPRESSURE: 2081 -4455.54 -118.26 -77.8114 -123.3 -4511.39 23.796 -77.7202 25.0992 -4105.77 ENERGY: 2081 2569.7490 3609.9476 5570.5895 9.9977 -90357.3988 2168.7419 0.0000 0.0000 0.0000 -76428.3731 0.0000 -76428.3731 -76428.3731 0.0000 -4366.6910 -4357.5654 329585.6008 -4366.6910 -4357.5654 LINE MINIMIZER BRACKET: DX 0.000380493 0.000374452 DU -0.491461 0.477498 DUDX -2429.04 -51.1346 2292.79 PRESSURE: 2082 -4467.15 -119.644 -76.9843 -119.644 -4516.38 24.0334 -76.9843 24.0334 -4119.37 GPRESSURE: 2082 -4455.97 -118.281 -77.9987 -123.342 -4511.84 23.6496 -77.9218 24.9872 -4105.69 ENERGY: 2082 2570.0529 3609.9100 5570.5850 9.9963 -90357.6282 2168.7449 0.0000 0.0000 0.0000 -76428.3391 0.0000 -76428.3391 -76428.3391 0.0000 -4367.6324 -4357.8341 329585.6008 -4367.6324 -4357.8341 LINE MINIMIZER BRACKET: DX 0.000380493 3.74452e-05 DU -0.491461 0.0339253 DUDX -2429.04 -51.1346 183.064 PRESSURE: 2083 -4466.1 -119.618 -76.8681 -119.618 -4515.33 24.1431 -76.8681 24.1431 -4118.9 GPRESSURE: 2083 -4455.57 -118.262 -77.8303 -123.303 -4511.43 23.7818 -77.7396 25.089 -4105.76 ENERGY: 2083 2569.7791 3609.9437 5570.5891 9.9976 -90357.4157 2168.7421 0.0000 0.0000 0.0000 -76428.3640 0.0000 -76428.3640 -76428.3640 0.0000 -4366.7778 -4357.5852 329585.6008 -4366.7778 -4357.5852 LINE MINIMIZER BRACKET: DX 0.000380493 3.74452e-06 DU -0.491461 0.0090204 DUDX -2429.04 -51.1346 -27.7223 PRESSURE: 2084 -4466 -119.616 -76.8554 -119.616 -4515.22 24.1545 -76.8554 24.1545 -4118.85 GPRESSURE: 2084 -4455.54 -118.26 -77.8114 -123.3 -4511.39 23.796 -77.7202 25.0992 -4105.77 ENERGY: 2084 2569.7490 3609.9476 5570.5895 9.9977 -90357.3988 2168.7419 0.0000 0.0000 0.0000 -76428.3731 0.0000 -76428.3731 -76428.3731 0.0000 -4366.6910 -4357.5654 329585.6008 -4366.6910 -4357.5654 LINE MINIMIZER REDUCING GRADIENT FROM 7835.93 TO 7.83593 PRESSURE: 2085 -4465.34 -118.045 -73.6326 -118.045 -4518.61 25.7407 -73.6326 25.7407 -4135.71 GPRESSURE: 2085 -4447.94 -116.784 -75.5041 -121.192 -4505.24 23.5919 -75.2217 24.9193 -4115.88 ENERGY: 2085 2570.9635 3607.7630 5570.4230 9.9713 -90359.3735 2168.3838 0.0000 0.0000 0.0000 -76431.8689 0.0000 -76431.8689 -76431.8689 0.0000 -4373.2228 -4356.3529 329585.6008 -4373.2228 -4356.3529 PRESSURE: 2086 -4467.1 -116.384 -70.4031 -116.384 -4524.35 27.2347 -70.4031 27.2347 -4154.77 GPRESSURE: 2086 -4440.8 -115.254 -73.0606 -119.021 -4499.44 23.3281 -72.6035 24.6685 -4126.41 ENERGY: 2086 2575.2686 3606.3415 5570.2893 9.9754 -90361.4907 2168.2074 0.0000 0.0000 0.0000 -76431.4085 0.0000 -76431.4085 -76431.4085 0.0000 -4382.0742 -4355.5513 329585.6008 -4382.0742 -4355.5513 LINE MINIMIZER BRACKET: DX 0.000714887 0.000714887 DU -3.49585 0.460398 DUDX -7835.93 -2218.86 3417.78 PRESSURE: 2087 -4465.72 -117.435 -72.3699 -117.435 -4520.58 26.307 -72.3699 26.307 -4142.79 GPRESSURE: 2087 -4445.1 -116.221 -74.5599 -120.382 -4502.97 23.4754 -74.2091 24.807 -4119.87 ENERGY: 2087 2572.2647 3607.1215 5570.3673 9.9692 -90360.1642 2168.2935 0.0000 0.0000 0.0000 -76432.1480 0.0000 -76432.1480 -76432.1480 0.0000 -4376.3630 -4355.9794 329585.6008 -4376.3630 -4355.9794 LINE MINIMIZER BRACKET: DX 0.000277035 0.000437852 DU -0.279042 0.73944 DUDX -2218.86 -36.7705 3417.78 PRESSURE: 2088 -4465.82 -117.337 -72.1671 -117.337 -4520.93 26.4024 -72.1671 26.4024 -4143.94 GPRESSURE: 2088 -4444.66 -116.131 -74.4053 -120.252 -4502.63 23.4619 -74.0442 24.7967 -4120.5 ENERGY: 2088 2572.5129 3607.0306 5570.3589 9.9693 -90360.2944 2168.2818 0.0000 0.0000 0.0000 -76432.1410 0.0000 -76432.1410 -76432.1410 0.0000 -4376.8950 -4355.9296 329585.6008 -4376.8950 -4355.9296 LINE MINIMIZER BRACKET: DX 0.000277035 4.37852e-05 DU -0.279042 0.00697839 DUDX -2218.86 -36.7705 308.4 PRESSURE: 2089 -4465.73 -117.429 -72.3506 -117.429 -4520.62 26.3203 -72.3506 26.3203 -4142.91 GPRESSURE: 2089 -4445.06 -116.215 -74.5453 -120.373 -4502.94 23.4775 -74.1937 24.8096 -4119.93 ENERGY: 2089 2572.2890 3607.1122 5570.3664 9.9692 -90360.1794 2168.2923 0.0000 0.0000 0.0000 -76432.1502 0.0000 -76432.1502 -76432.1502 0.0000 -4376.4185 -4355.9768 329585.6008 -4376.4185 -4355.9768 LINE MINIMIZER BRACKET: DX 4.37852e-06 3.94067e-05 DU -0.00221912 0.00919751 DUDX -36.7705 -2.28776 308.4 LINE MINIMIZER REDUCING GRADIENT FROM 7235.81 TO 7.23581 PRESSURE: 2090 -4466.72 -116.135 -71.3087 -116.135 -4518.8 27.293 -71.3087 27.293 -4138.33 GPRESSURE: 2090 -4449.76 -114.55 -72.9004 -118.704 -4503.99 24.2967 -72.7415 26.1227 -4119.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2570.4972 3606.5854 5570.2729 9.9752 -90359.5635 2167.7782 0.0000 0.0000 0.0000 -76434.4545 0.0000 -76434.4545 -76434.4545 0.0000 -4374.6169 -4357.7968 329585.6008 -4374.6169 -4357.7968 PRESSURE: 2091 -4468.13 -114.844 -70.319 -114.844 -4517.39 28.3055 -70.319 28.3055 -4134.21 GPRESSURE: 2091 -4454.42 -112.891 -71.2913 -117.044 -4504.99 25.1698 -71.3187 27.4857 -4119.39 ENERGY: 2091 2569.2629 3606.1981 5570.1857 9.9860 -90358.9068 2167.3031 0.0000 0.0000 0.0000 -76435.9711 0.0000 -76435.9711 -76435.9711 0.0000 -4373.2457 -4359.5988 329585.6008 -4373.2457 -4359.5988 PRESSURE: 2092 -4472.52 -112.34 -68.2664 -112.34 -4516.42 30.1022 -68.2664 30.1022 -4127.39 GPRESSURE: 2092 -4463.95 -109.682 -67.9409 -113.823 -4507.43 26.7317 -68.3364 30.0277 -4119.04 ENERGY: 2092 2568.4660 3605.8416 5570.0300 10.0218 -90357.7423 2166.4717 0.0000 0.0000 0.0000 -76436.9113 0.0000 -76436.9113 -76436.9113 0.0000 -4372.1105 -4363.4769 329585.6008 -4372.1105 -4363.4769 PRESSURE: 2093 -4487.39 -107.101 -64.6195 -107.101 -4520.59 33.7582 -64.6195 33.7582 -4119.58 GPRESSURE: 2093 -4483.66 -103.159 -61.4384 -107.266 -4512.79 30.1167 -62.5907 35.3651 -4119.2 ENERGY: 2093 2573.5657 3606.8013 5569.7936 10.1502 -90355.6691 2165.3008 0.0000 0.0000 0.0000 -76430.0576 0.0000 -76430.0576 -76430.0576 0.0000 -4375.8534 -4371.8796 329585.6008 -4375.8534 -4371.8796 LINE MINIMIZER BRACKET: DX 0.000731507 0.00146301 DU -0.940188 6.85368 DUDX -3248.7 742.479 8753.96 PRESSURE: 2094 -4471.62 -112.782 -68.6345 -112.782 -4516.4 29.7792 -68.6345 29.7792 -4128.51 GPRESSURE: 2094 -4462.25 -110.249 -68.5532 -114.394 -4506.93 26.4477 -68.8822 29.563 -4119.1 ENERGY: 2094 2568.4452 3605.8652 5570.0566 10.0138 -90357.9559 2166.6119 0.0000 0.0000 0.0000 -76436.9633 0.0000 -76436.9633 -76436.9633 0.0000 -4372.1761 -4362.7587 329585.6008 -4372.1761 -4362.7587 LINE MINIMIZER BRACKET: DX 0.000597583 0.000133924 DU -0.9922 0.0520122 DUDX -3248.7 11.2392 742.479 PRESSURE: 2095 -4471.21 -112.994 -68.7984 -112.994 -4516.39 29.6531 -68.7984 29.6531 -4129.02 GPRESSURE: 2095 -4461.46 -110.516 -68.8249 -114.664 -4506.69 26.3398 -69.1226 29.3737 -4119.12 ENERGY: 2095 2568.4600 3605.8817 5570.0687 10.0105 -90358.0363 2166.6762 0.0000 0.0000 0.0000 -76436.9392 0.0000 -76436.9392 -76436.9392 0.0000 -4372.2085 -4362.4219 329585.6008 -4372.2085 -4362.4219 LINE MINIMIZER BRACKET: DX 5.97583e-05 0.000133924 DU -0.0240668 0.0520122 DUDX -314.967 11.2392 742.479 PRESSURE: 2096 -4471.57 -112.802 -68.6491 -112.802 -4516.4 29.7665 -68.6491 29.7665 -4128.55 GPRESSURE: 2096 -4462.16 -110.275 -68.5787 -114.421 -4506.91 26.4366 -68.9046 29.5441 -4119.1 ENERGY: 2096 2568.4460 3605.8666 5570.0578 10.0135 -90357.9624 2166.6183 0.0000 0.0000 0.0000 -76436.9602 0.0000 -76436.9602 -76436.9602 0.0000 -4372.1769 -4362.7231 329585.6008 -4372.1769 -4362.7231 LINE MINIMIZER BRACKET: DX 5.97583e-06 0.000133924 DU -0.00305419 0.0520122 DUDX -21.3906 11.2392 742.479 PRESSURE: 2097 -4471.61 -112.785 -68.6355 -112.785 -4516.41 29.7786 -68.6355 29.7786 -4128.51 GPRESSURE: 2097 -4462.24 -110.253 -68.5554 -114.398 -4506.93 26.4472 -68.884 29.5618 -4119.1 ENERGY: 2097 2568.4452 3605.8653 5570.0567 10.0138 -90357.9579 2166.6125 0.0000 0.0000 0.0000 -76436.9643 0.0000 -76436.9643 -76436.9643 0.0000 -4372.1778 -4362.7568 329585.6008 -4372.1778 -4362.7568 LINE MINIMIZER BRACKET: DX 5.37825e-06 5.97583e-07 DU -0.00408995 0.00103576 DUDX -21.3906 7.97241 11.2392 PRESSURE: 2098 -4471.61 -112.788 -68.6374 -112.788 -4516.4 29.7783 -68.6374 29.7783 -4128.52 GPRESSURE: 2098 -4462.23 -110.257 -68.5582 -114.402 -4506.93 26.4469 -68.8866 29.561 -4119.1 ENERGY: 2098 2568.4453 3605.8654 5570.0568 10.0137 -90357.9576 2166.6131 0.0000 0.0000 0.0000 -76436.9631 0.0000 -76436.9631 -76436.9631 0.0000 -4372.1767 -4362.7525 329585.6008 -4372.1767 -4362.7525 LINE MINIMIZER BRACKET: DX 5.37825e-07 5.97583e-07 DU -0.00117527 0.00103576 DUDX 5.04155 7.97241 11.2392 PRESSURE: 2099 -4471.61 -112.785 -68.6355 -112.785 -4516.41 29.7786 -68.6355 29.7786 -4128.51 GPRESSURE: 2099 -4462.24 -110.253 -68.5554 -114.398 -4506.93 26.4472 -68.884 29.5618 -4119.1 ENERGY: 2099 2568.4452 3605.8653 5570.0567 10.0138 -90357.9579 2166.6125 0.0000 0.0000 0.0000 -76436.9643 0.0000 -76436.9643 -76436.9643 0.0000 -4372.1778 -4362.7568 329585.6008 -4372.1778 -4362.7568 LINE MINIMIZER REDUCING GRADIENT FROM 8013.27 TO 8.01327 PRESSURE: 2100 -4460.22 -114.797 -69.6933 -114.797 -4508.9 30.8517 -69.6933 30.8517 -4121.95 GPRESSURE: 2100 -4454.34 -112.112 -69.1282 -117.013 -4503.49 27.8195 -69.5569 30.8909 -4116.58 TIMING: 2100 CPU: 305.696, 0.142242/step Wall: 305.696, 0.142242/step, 0.0750723 hours remaining, 2579.015625 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: 2100 2567.0216 3606.1691 5569.9598 10.0316 -90360.0262 2165.8243 0.0000 0.0000 0.0000 -76441.0198 0.0000 -76441.0198 -76441.0198 0.0000 -4363.6896 -4358.1356 329585.6008 -4363.6896 -4358.1356 PRESSURE: 2101 -4451.04 -116.663 -70.7975 -116.663 -4503.54 31.824 -70.7975 31.824 -4117.44 GPRESSURE: 2101 -4446.72 -113.881 -69.6301 -119.536 -4500.16 29.148 -70.1586 32.1836 -4114.31 ENERGY: 2101 2567.7545 3607.0729 5569.8875 10.0612 -90362.1669 2165.1965 0.0000 0.0000 0.0000 -76442.1944 0.0000 -76442.1944 -76442.1944 0.0000 -4357.3412 -4353.7317 329585.6008 -4357.3412 -4353.7317 PRESSURE: 2102 -4439.1 -120.458 -73.4835 -120.458 -4500 33.706 -73.4835 33.706 -4114.62 GPRESSURE: 2102 -4432.08 -117.685 -70.8122 -124.812 -4494.58 31.9384 -71.5229 34.9011 -4110.56 ENERGY: 2102 2575.7195 3610.6795 5569.8161 10.1557 -90366.8342 2164.4444 0.0000 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-76442.2465 -76442.2465 0.0000 -4357.8714 -4354.1660 329585.6008 -4357.8714 -4354.1660 LINE MINIMIZER REDUCING GRADIENT FROM 8178.41 TO 8.17841 PRESSURE: 2107 -4466.28 -111.779 -68.7275 -111.779 -4520.27 31.2875 -68.7275 31.2875 -4135.57 GPRESSURE: 2107 -4459.88 -109.037 -68.5912 -113.687 -4512.35 27.6184 -68.8492 31.016 -4128.17 ENERGY: 2107 2568.1919 3609.5896 5569.7951 10.0833 -90368.6438 2165.1255 0.0000 0.0000 0.0000 -76445.8585 0.0000 -76445.8585 -76445.8585 0.0000 -4374.0387 -4366.8005 329585.6008 -4374.0387 -4366.8005 PRESSURE: 2108 -4483.06 -107.137 -66.8416 -107.137 -4538.87 30.8405 -66.8416 30.8405 -4155.36 GPRESSURE: 2108 -4472.71 -104.494 -67.5489 -108.175 -4524.45 26.2604 -67.5578 30.0115 -4141.98 ENERGY: 2108 2571.8040 3612.9662 5569.7266 10.1257 -90375.3066 2165.1749 0.0000 0.0000 0.0000 -76445.5092 0.0000 -76445.5092 -76445.5092 0.0000 -4392.4322 -4379.7157 329585.6008 -4392.4322 -4379.7157 LINE MINIMIZER BRACKET: DX 0.000669118 0.000669118 DU -3.61202 0.349322 DUDX -8178.41 -2346.75 3502.37 PRESSURE: 2109 -4472.77 -109.871 -67.9718 -109.871 -4527.58 31.0968 -67.9718 31.0968 -4143.4 GPRESSURE: 2109 -4465 -107.162 -68.1941 -111.419 -4517.26 27.0501 -68.3494 30.5874 -4133.77 ENERGY: 2109 2569.3039 3610.8795 5569.7635 10.0985 -90371.3295 2165.1247 0.0000 0.0000 0.0000 -76446.1592 0.0000 -76446.1592 -76446.1592 0.0000 -4381.2510 -4372.0086 329585.6008 -4381.2510 -4372.0086 LINE MINIMIZER BRACKET: DX 0.000273676 0.000395442 DU -0.3007 0.650022 DUDX -2346.75 42.8643 3502.37 PRESSURE: 2110 -4472.1 -110.067 -68.0654 -110.067 -4526.85 31.1314 -68.0654 31.1314 -4142.61 GPRESSURE: 2110 -4464.47 -107.356 -68.2537 -111.652 -4516.78 27.1228 -68.4173 30.6448 -4133.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2569.1700 3610.7449 5569.7664 10.0969 -90371.0651 2165.1235 0.0000 0.0000 0.0000 -76446.1634 0.0000 -76446.1634 -76446.1634 0.0000 -4380.5183 -4371.4899 329585.6008 -4380.5183 -4371.4899 LINE MINIMIZER BRACKET: DX 0.000246309 2.73676e-05 DU -0.304876 0.00417601 DUDX -2346.75 -196.223 42.8643 PRESSURE: 2111 -4472.29 -110.017 -68.0399 -110.017 -4527.06 31.1221 -68.0399 31.1221 -4142.83 GPRESSURE: 2111 -4464.62 -107.306 -68.2382 -111.591 -4516.92 27.1031 -68.3988 30.629 -4133.37 ENERGY: 2111 2569.2072 3610.7826 5569.7656 10.0973 -90371.1407 2165.1238 0.0000 0.0000 0.0000 -76446.1642 0.0000 -76446.1642 -76446.1642 0.0000 -4380.7255 -4371.6375 329585.6008 -4380.7255 -4371.6375 LINE MINIMIZER BRACKET: DX 7.69778e-06 1.96699e-05 DU -0.000785986 0.004962 DUDX -196.223 -128.947 42.8643 PRESSURE: 2112 -4472.37 -109.995 -68.0294 -109.995 -4527.15 31.1163 -68.0294 31.1163 -4142.93 GPRESSURE: 2112 -4464.68 -107.285 -68.2318 -111.565 -4516.98 27.093 -68.3913 30.6204 -4133.44 ENERGY: 2112 2569.2233 3610.7990 5569.7652 10.0975 -90371.1745 2165.1240 0.0000 0.0000 0.0000 -76446.1654 0.0000 -76446.1654 -76446.1654 0.0000 -4380.8163 -4371.7025 329585.6008 -4380.8163 -4371.7025 LINE MINIMIZER BRACKET: DX 3.32673e-06 1.63431e-05 DU -0.00122795 0.00618995 DUDX -128.947 -99.8839 42.8643 PRESSURE: 2113 -4472.41 -109.984 -68.0257 -109.984 -4527.2 31.1161 -68.0257 31.1161 -4142.97 GPRESSURE: 2113 -4464.72 -107.274 -68.2301 -111.551 -4517.01 27.0902 -68.3892 30.6187 -4133.48 ENERGY: 2113 2569.2317 3610.8074 5569.7651 10.0976 -90371.1911 2165.1240 0.0000 0.0000 0.0000 -76446.1654 0.0000 -76446.1654 -76446.1654 0.0000 -4380.8622 -4371.7350 329585.6008 -4380.8622 -4371.7350 LINE MINIMIZER BRACKET: DX 3.32673e-06 1.70529e-06 DU -0.00122795 3.59708e-05 DUDX -128.947 -99.8839 -84.973 PRESSURE: 2114 -4472.37 -109.995 -68.0294 -109.995 -4527.15 31.1163 -68.0294 31.1163 -4142.93 GPRESSURE: 2114 -4464.68 -107.285 -68.2318 -111.565 -4516.98 27.093 -68.3913 30.6204 -4133.44 ENERGY: 2114 2569.2233 3610.7990 5569.7652 10.0975 -90371.1745 2165.1240 0.0000 0.0000 0.0000 -76446.1654 0.0000 -76446.1654 -76446.1654 0.0000 -4380.8163 -4371.7025 329585.6008 -4380.8163 -4371.7025 LINE MINIMIZER REDUCING GRADIENT FROM 6786.62 TO 6.78662 PRESSURE: 2115 -4467.51 -109.397 -67.0903 -109.397 -4523.39 31.3317 -67.0903 31.3317 -4134.64 GPRESSURE: 2115 -4462.01 -106.686 -67.4464 -110.553 -4513.97 26.7569 -67.7698 30.6291 -4127.84 ENERGY: 2115 2568.6005 3611.3357 5569.6737 10.0938 -90372.6501 2164.7073 0.0000 0.0000 0.0000 -76448.2390 0.0000 -76448.2390 -76448.2390 0.0000 -4375.1803 -4367.9401 329585.6008 -4375.1803 -4367.9401 PRESSURE: 2116 -4462.99 -108.771 -66.1262 -108.771 -4520.27 31.4986 -66.1262 31.4986 -4126.72 GPRESSURE: 2116 -4459.26 -106.07 -66.6155 -109.518 -4511.17 26.3781 -67.1019 30.5987 -4122.22 ENERGY: 2116 2568.6503 3612.0437 5569.5892 10.0941 -90374.1196 2164.3244 0.0000 0.0000 0.0000 -76449.4177 0.0000 -76449.4177 -76449.4177 0.0000 -4369.9917 -4364.2203 329585.6008 -4369.9917 -4364.2203 PRESSURE: 2117 -4455.35 -107.563 -64.1969 -107.563 -4515.38 31.8734 -64.1969 31.8734 -4112.32 GPRESSURE: 2117 -4453.96 -104.922 -64.8888 -107.524 -4505.67 25.6959 -65.7042 30.6078 -4111.31 ENERGY: 2117 2570.7675 3613.9740 5569.4412 10.1067 -90377.0943 2163.6627 0.0000 0.0000 0.0000 -76449.1420 0.0000 -76449.1420 -76449.1420 0.0000 -4361.0175 -4356.9801 329585.6008 -4361.0175 -4356.9801 LINE MINIMIZER BRACKET: DX 0.000364077 0.000728153 DU -1.1787 0.275732 DUDX -4395.31 -2003.04 2786.48 PRESSURE: 2118 -4459.52 -108.241 -65.2632 -108.241 -4517.96 31.6365 -65.2632 31.6365 -4120.46 GPRESSURE: 2118 -4456.97 -105.557 -65.8455 -108.652 -4508.82 26.0656 -66.4737 30.5805 -4117.62 ENERGY: 2118 2569.2129 3612.7719 5569.5236 10.0975 -90375.3577 2164.0291 0.0000 0.0000 0.0000 -76449.7228 0.0000 -76449.7228 -76449.7228 0.0000 -4365.9822 -4361.1366 329585.6008 -4365.9822 -4361.1366 LINE MINIMIZER BRACKET: DX 0.000306191 0.000421962 DU -0.305102 0.580834 DUDX -2003.04 9.82734 2786.48 PRESSURE: 2119 -4459.86 -108.297 -65.3414 -108.297 -4518.21 31.6325 -65.3414 31.6325 -4121.06 GPRESSURE: 2119 -4457.21 -105.612 -65.9153 -108.742 -4509.08 26.1062 -66.5298 30.5917 -4118.06 ENERGY: 2119 2569.1352 3612.6936 5569.5299 10.0970 -90375.2394 2164.0575 0.0000 0.0000 0.0000 -76449.7262 0.0000 -76449.7262 -76449.7262 0.0000 -4366.3753 -4361.4497 329585.6008 -4366.3753 -4361.4497 LINE MINIMIZER BRACKET: DX 0.000275572 3.06191e-05 DU -0.308432 0.00333046 DUDX -2003.04 -191.58 9.82734 PRESSURE: 2120 -4459.75 -108.282 -65.3185 -108.282 -4518.13 31.6337 -65.3185 31.6337 -4120.86 GPRESSURE: 2120 -4457.13 -105.598 -65.8956 -108.717 -4508.99 26.0934 -66.5143 30.5885 -4117.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2569.1595 3612.7184 5569.5279 10.0972 -90375.2755 2164.0484 0.0000 0.0000 0.0000 -76449.7241 0.0000 -76449.7241 -76449.7241 0.0000 -4366.2476 -4361.3477 329585.6008 -4366.2476 -4361.3477 LINE MINIMIZER BRACKET: DX 0.000275572 9.76529e-06 DU -0.308432 0.00205138 DUDX -2003.04 -191.58 -127.312 PRESSURE: 2121 -4459.86 -108.297 -65.3414 -108.297 -4518.21 31.6325 -65.3414 31.6325 -4121.06 GPRESSURE: 2121 -4457.21 -105.612 -65.9153 -108.742 -4509.08 26.1062 -66.5298 30.5917 -4118.06 ENERGY: 2121 2569.1352 3612.6936 5569.5299 10.0970 -90375.2394 2164.0575 0.0000 0.0000 0.0000 -76449.7262 0.0000 -76449.7262 -76449.7262 0.0000 -4366.3753 -4361.4497 329585.6008 -4366.3753 -4361.4497 LINE MINIMIZER REDUCING GRADIENT FROM 6535.12 TO 6.53512 PRESSURE: 2122 -4458.19 -110.31 -65.748 -110.31 -4516.29 31.0218 -65.748 31.0218 -4120.2 GPRESSURE: 2122 -4459.56 -108.453 -66.1602 -111.125 -4512.19 26.0345 -66.9187 29.9752 -4121.09 ENERGY: 2122 2567.1404 3612.9198 5569.4730 10.1101 -90375.2565 2163.7571 0.0000 0.0000 0.0000 -76451.8561 0.0000 -76451.8561 -76451.8561 0.0000 -4364.8928 -4364.2811 329585.6008 -4364.8928 -4364.2811 PRESSURE: 2123 -4456.83 -112.311 -66.1899 -112.311 -4514.61 30.5087 -66.1899 30.5087 -4119.7 GPRESSURE: 2123 -4461.86 -111.293 -66.4166 -113.505 -4515.13 26.0656 -67.3271 29.4731 -4124.14 ENERGY: 2123 2565.5736 3613.2713 5569.4221 10.1268 -90375.1976 2163.4913 0.0000 0.0000 0.0000 -76453.3124 0.0000 -76453.3124 -76453.3124 0.0000 -4363.7110 -4367.0434 329585.6008 -4363.7110 -4367.0434 PRESSURE: 2124 -4455.4 -116.279 -67.0667 -116.279 -4512.74 29.2858 -67.0667 29.2858 -4119.77 GPRESSURE: 2124 -4466.62 -116.97 -66.8635 -118.248 -4521.35 25.961 -68.0745 28.2948 -4130.27 ENERGY: 2124 2563.7249 3614.3507 5569.3384 10.1709 -90375.1852 2163.0667 0.0000 0.0000 0.0000 -76454.5335 0.0000 -76454.5335 -76454.5335 0.0000 -4362.6377 -4372.7474 329585.6008 -4362.6377 -4372.7474 PRESSURE: 2125 -4457.38 -123.969 -68.8668 -123.969 -4514.36 27.0188 -68.8668 27.0188 -4124.88 GPRESSURE: 2125 -4476.52 -128.258 -67.5787 -127.601 -4534.41 26.0482 -69.3982 26.2534 -4143.33 ENERGY: 2125 2565.1790 3618.0172 5569.2432 10.3029 -90375.5071 2162.6682 0.0000 0.0000 0.0000 -76450.0966 0.0000 -76450.0966 -76450.0966 0.0000 -4365.5398 -4384.7515 329585.6008 -4365.5398 -4384.7515 LINE MINIMIZER BRACKET: DX 0.000731105 0.00146221 DU -1.22106 4.43689 DUDX -3365.17 -185.274 6222.2 PRESSURE: 2126 -4455.28 -117.067 -67.2497 -117.067 -4512.57 29.0503 -67.2497 29.0503 -4120.01 GPRESSURE: 2126 -4467.56 -118.107 -66.9515 -119.193 -4522.6 25.9568 -68.2198 28.0705 -4131.55 ENERGY: 2126 2563.5609 3614.6269 5569.3245 10.1815 -90375.1895 2162.9993 0.0000 0.0000 0.0000 -76454.4963 0.0000 -76454.4963 -76454.4963 0.0000 -4362.6172 -4373.9035 329585.6008 -4362.6172 -4373.9035 LINE MINIMIZER BRACKET: DX 0.000731105 0.000146221 DU -1.22106 0.0372142 DUDX -3365.17 -185.274 452.329 PRESSURE: 2127 -4455.36 -116.445 -67.0978 -116.445 -4512.71 29.2328 -67.0978 29.2328 -4119.82 GPRESSURE: 2127 -4466.81 -117.209 -66.8741 -118.446 -4521.62 25.9568 -68.0978 28.2444 -4130.54 ENERGY: 2127 2563.6847 3614.4072 5569.3354 10.1731 -90375.1876 2163.0520 0.0000 0.0000 0.0000 -76454.5352 0.0000 -76454.5352 -76454.5352 0.0000 -4362.6301 -4372.9923 329585.6008 -4362.6301 -4372.9923 LINE MINIMIZER BRACKET: DX 3.08005e-05 0.000115421 DU -0.00168735 0.0389016 DUDX -185.274 -51.0434 452.329 PRESSURE: 2128 -4455.35 -116.507 -67.1133 -116.507 -4512.7 29.219 -67.1133 29.219 -4119.85 GPRESSURE: 2128 -4466.88 -117.298 -66.8824 -118.521 -4521.72 25.9615 -68.1101 28.2315 -4130.65 ENERGY: 2128 2563.6704 3614.4286 5569.3343 10.1739 -90375.1899 2163.0466 0.0000 0.0000 0.0000 -76454.5361 0.0000 -76454.5361 -76454.5361 0.0000 -4362.6296 -4373.0858 329585.6008 -4362.6296 -4373.0858 LINE MINIMIZER BRACKET: DX 1.15421e-05 0.000103878 DU -0.000935111 0.0398367 DUDX -51.0434 -0.741875 452.329 LINE MINIMIZER REDUCING GRADIENT FROM 7831.99 TO 7.83199 PRESSURE: 2129 -4448.22 -110.945 -66.3204 -110.945 -4505.49 27.9816 -66.3204 27.9816 -4127.21 GPRESSURE: 2129 -4458.85 -113.019 -67.68 -112.983 -4515.06 26.8279 -68.3506 27.913 -4135.45 ENERGY: 2129 2563.1805 3614.2435 5569.2383 10.1847 -90377.3692 2162.3590 0.0000 0.0000 0.0000 -76458.1633 0.0000 -76458.1633 -76458.1633 0.0000 -4360.3082 -4369.7876 329585.6008 -4360.3082 -4369.7876 PRESSURE: 2130 -4443.22 -105.367 -65.5498 -105.367 -4500.31 26.6991 -65.5498 26.6991 -4136.41 GPRESSURE: 2130 -4451.12 -108.788 -68.4145 -107.479 -4508.53 27.7052 -68.5094 27.6073 -4140.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2564.8911 3614.6456 5569.1710 10.2093 -90379.6227 2161.8392 0.0000 0.0000 0.0000 -76458.8666 0.0000 -76458.8666 -76458.8666 0.0000 -4359.9798 -4366.6884 329585.6008 -4359.9798 -4366.6884 PRESSURE: 2131 -4439.73 -94.2415 -64.4138 -94.2415 -4496.19 23.8363 -64.4138 23.8363 -4160.85 GPRESSURE: 2131 -4436.72 -100.611 -70.0329 -96.6789 -4496.05 29.3058 -68.9597 26.8587 -4151.29 ENERGY: 2131 2574.9382 3617.2147 5569.1218 10.3017 -90384.6326 2161.3465 0.0000 0.0000 0.0000 -76451.7097 0.0000 -76451.7097 -76451.7097 0.0000 -4365.5886 -4361.3514 329585.6008 -4365.5886 -4361.3514 LINE MINIMIZER BRACKET: DX 0.000649097 0.00129819 DU -0.703323 7.15689 DUDX -3366.3 1120.11 10183.8 PRESSURE: 2132 -4444.27 -106.797 -65.7285 -106.797 -4501.49 27.0048 -65.7285 27.0048 -4133.96 GPRESSURE: 2132 -4453.04 -109.869 -68.2177 -108.884 -4510.24 27.4573 -68.4587 27.6623 -4139.2 ENERGY: 2132 2564.2476 3614.4877 5569.1854 10.2017 -90379.0714 2161.9548 0.0000 0.0000 0.0000 -76458.9942 0.0000 -76458.9942 -76458.9942 0.0000 -4359.9083 -4367.4908 329585.6008 -4359.9083 -4367.4908 LINE MINIMIZER BRACKET: DX 0.000484129 0.000164967 DU -0.830975 0.127653 DUDX -3366.3 -22.3022 1120.11 PRESSURE: 2133 -4444.16 -106.663 -65.7006 -106.663 -4501.36 26.9718 -65.7006 26.9718 -4134.21 GPRESSURE: 2133 -4452.84 -109.769 -68.228 -108.752 -4510.06 27.4786 -68.4536 27.6544 -4139.32 ENERGY: 2133 2564.3055 3614.5018 5569.1839 10.2024 -90379.1258 2161.9427 0.0000 0.0000 0.0000 -76458.9896 0.0000 -76458.9896 -76458.9896 0.0000 -4359.9092 -4367.4095 329585.6008 -4359.9092 -4367.4095 LINE MINIMIZER BRACKET: DX 0.000484129 1.64967e-05 DU -0.830975 0.00466221 DUDX -3366.3 -22.3022 91.8136 PRESSURE: 2134 -4444.27 -106.781 -65.7257 -106.781 -4501.47 27.0031 -65.7257 27.0031 -4133.99 GPRESSURE: 2134 -4453.02 -109.856 -68.2188 -108.869 -4510.22 27.4609 -68.4582 27.6628 -4139.21 ENERGY: 2134 2564.2533 3614.4891 5569.1852 10.2017 -90379.0776 2161.9536 0.0000 0.0000 0.0000 -76458.9947 0.0000 -76458.9947 -76458.9947 0.0000 -4359.9093 -4367.4836 329585.6008 -4359.9093 -4367.4836 LINE MINIMIZER BRACKET: DX 1.64967e-06 1.48471e-05 DU -0.000438432 0.00510065 DUDX -22.3022 -10.8834 91.8136 PRESSURE: 2135 -4444.26 -106.771 -65.726 -106.771 -4501.47 26.9954 -65.726 26.9954 -4134.01 GPRESSURE: 2135 -4453.01 -109.849 -68.2226 -108.858 -4510.21 27.458 -68.4606 27.6573 -4139.23 ENERGY: 2135 2564.2585 3614.4903 5569.1851 10.2018 -90379.0867 2161.9525 0.0000 0.0000 0.0000 -76458.9985 0.0000 -76458.9985 -76458.9985 0.0000 -4359.9143 -4367.4813 329585.6008 -4359.9143 -4367.4813 LINE MINIMIZER BRACKET: DX 1.48471e-06 1.33623e-05 DU -0.00383698 0.00893763 DUDX -10.8834 -0.605777 91.8136 LINE MINIMIZER REDUCING GRADIENT FROM 7306.69 TO 7.30669 PRESSURE: 2136 -4463.31 -110.852 -62.1873 -110.852 -4517.94 27.2618 -62.1873 27.2618 -4130.43 GPRESSURE: 2136 -4465.48 -113.282 -65.3819 -112.695 -4520.47 28.4331 -65.3904 28.9275 -4130.44 ENERGY: 2136 2567.0144 3613.9696 5569.0400 10.1601 -90383.4271 2161.0022 0.0000 0.0000 0.0000 -76462.2408 0.0000 -76462.2408 -76462.2408 0.0000 -4370.5577 -4372.1308 329585.6008 -4370.5577 -4372.1308 PRESSURE: 2137 -4484.47 -114.941 -58.6162 -114.941 -4536.52 27.5601 -58.6162 27.5601 -4128.89 GPRESSURE: 2137 -4478.39 -116.782 -62.426 -116.577 -4531.09 29.4872 -62.1993 30.2714 -4122.15 ENERGY: 2137 2572.2972 3614.0275 5568.9220 10.1420 -90388.0019 2160.2316 0.0000 0.0000 0.0000 -76462.3817 0.0000 -76462.3817 -76462.3817 0.0000 -4383.2946 -4377.2080 329585.6008 -4383.2946 -4377.2080 PRESSURE: 2138 -4532.16 -123.128 -51.5223 -123.128 -4579.38 28.1806 -51.5223 28.1806 -4131.12 GPRESSURE: 2138 -4504.54 -124.002 -56.3135 -124.51 -4552.74 31.7547 -55.5876 33.1072 -4106.19 ENERGY: 2138 2590.4707 3615.8799 5568.7659 10.1740 -90397.1882 2159.2781 0.0000 0.0000 0.0000 -76452.6196 0.0000 -76452.6196 -76452.6196 0.0000 -4414.2212 -4387.8257 329585.6008 -4414.2212 -4387.8257 LINE MINIMIZER BRACKET: DX 0.000666949 0.0013339 DU -0.140887 9.76209 DUDX -2459.83 2407.99 12234.3 PRESSURE: 2139 -4474.51 -113.072 -60.2596 -113.072 -4527.75 27.4113 -60.2596 27.4113 -4129.36 GPRESSURE: 2139 -4472.42 -115.176 -63.7999 -114.8 -4526.2 28.9835 -63.6817 29.639 -4125.93 ENERGY: 2139 2569.5547 3613.9290 5568.9729 10.1474 -90385.8914 2160.5628 0.0000 0.0000 0.0000 -76462.7245 0.0000 -76462.7245 -76462.7245 0.0000 -4377.2057 -4374.8483 329585.6008 -4377.2057 -4374.8483 LINE MINIMIZER BRACKET: DX 0.000360369 0.00030658 DU -0.48375 0.342864 DUDX -2459.83 167.581 2407.99 PRESSURE: 2140 -4473.36 -112.838 -60.4589 -112.838 -4526.73 27.4135 -60.4589 27.4135 -4129.45 GPRESSURE: 2140 -4471.72 -114.974 -63.9658 -114.575 -4525.61 28.9457 -63.8599 29.5841 -4126.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2569.2674 3613.9254 5568.9793 10.1484 -90385.6396 2160.6043 0.0000 0.0000 0.0000 -76462.7148 0.0000 -76462.7148 -76462.7148 0.0000 -4376.5108 -4374.5688 329585.6008 -4376.5108 -4374.5688 LINE MINIMIZER BRACKET: DX 3.60369e-05 0.00030658 DU -0.00976967 0.342864 DUDX -95.4719 167.581 2407.99 PRESSURE: 2141 -4474.27 -113.024 -60.2995 -113.024 -4527.55 27.4192 -60.2995 27.4192 -4129.36 GPRESSURE: 2141 -4472.27 -115.134 -63.8333 -114.754 -4526.08 28.9841 -63.7177 29.636 -4126 ENERGY: 2141 2569.4992 3613.9282 5568.9741 10.1476 -90385.8325 2160.5707 0.0000 0.0000 0.0000 -76462.7126 0.0000 -76462.7126 -76462.7126 0.0000 -4377.0598 -4374.7821 329585.6008 -4377.0598 -4374.7821 LINE MINIMIZER BRACKET: DX 6.88321e-06 0.00030658 DU -0.0119012 0.342864 DUDX 117.368 167.581 2407.99 PRESSURE: 2142 -4474.51 -113.072 -60.2596 -113.072 -4527.75 27.4113 -60.2596 27.4113 -4129.36 GPRESSURE: 2142 -4472.42 -115.176 -63.7999 -114.8 -4526.2 28.9835 -63.6817 29.639 -4125.93 ENERGY: 2142 2569.5547 3613.9290 5568.9729 10.1474 -90385.8914 2160.5628 0.0000 0.0000 0.0000 -76462.7246 0.0000 -76462.7246 -76462.7246 0.0000 -4377.2057 -4374.8483 329585.6008 -4377.2057 -4374.8483 LINE MINIMIZER REDUCING GRADIENT FROM 7630.82 TO 7.63082 PRESSURE: 2143 -4472.35 -113.937 -63.0586 -113.937 -4526.04 27.1335 -63.0586 27.1335 -4143.78 GPRESSURE: 2143 -4468.59 -115.781 -65.7797 -115.416 -4523.14 28.4956 -66.0462 29.3724 -4134.7 ENERGY: 2143 2569.5826 3611.9080 5568.7881 10.1256 -90386.3877 2159.6680 0.0000 0.0000 0.0000 -76466.3154 0.0000 -76466.3154 -76466.3154 0.0000 -4380.7241 -4375.4776 329585.6008 -4380.7241 -4375.4776 PRESSURE: 2144 -4472.09 -114.836 -65.9305 -114.836 -4526.44 26.8726 -65.9305 26.8726 -4159.96 GPRESSURE: 2144 -4464.89 -116.499 -67.7401 -116.127 -4520.4 28.0544 -68.391 29.1613 -4143.57 ENERGY: 2144 2571.5360 3610.3912 5568.6295 10.1220 -90386.9848 2158.9620 0.0000 0.0000 0.0000 -76467.3442 0.0000 -76467.3442 -76467.3442 0.0000 -4386.1626 -4376.2854 329585.6008 -4386.1626 -4376.2854 PRESSURE: 2145 -4477.07 -116.498 -71.8719 -116.498 -4532.83 26.3901 -71.8719 26.3901 -4197.96 GPRESSURE: 2145 -4457.76 -118.065 -71.5739 -117.613 -4515.06 27.323 -72.9736 28.905 -4161.95 ENERGY: 2145 2581.2370 3608.8705 5568.3905 10.1699 -90388.3780 2158.1778 0.0000 0.0000 0.0000 -76461.5323 0.0000 -76461.5323 -76461.5323 0.0000 -4402.6196 -4378.2541 329585.6008 -4402.6196 -4378.2541 LINE MINIMIZER BRACKET: DX 0.000636497 0.00127299 DU -1.02882 5.8119 DUDX -3614.95 425.12 8611.99 PRESSURE: 2146 -4472.02 -114.758 -65.6282 -114.758 -4526.3 26.9107 -65.6282 26.9107 -4158.22 GPRESSURE: 2146 -4465.27 -116.439 -67.5371 -116.067 -4520.68 28.1109 -68.1466 29.1912 -4142.66 ENERGY: 2146 2571.2427 3610.5256 5568.6448 10.1215 -90386.9250 2159.0263 0.0000 0.0000 0.0000 -76467.3641 0.0000 -76467.3641 -76467.3641 0.0000 -4385.5155 -4376.2023 329585.6008 -4385.5155 -4376.2023 LINE MINIMIZER BRACKET: DX 0.000570225 6.62717e-05 DU -1.04876 0.0199355 DUDX -3614.95 3.11735 425.12 LINE MINIMIZER REDUCING GRADIENT FROM 7837.03 TO 7.83703 PRESSURE: 2147 -4475.06 -113.998 -63.1473 -113.998 -4528.65 29.7519 -63.1473 29.7519 -4152.75 GPRESSURE: 2147 -4473.41 -115.837 -64.942 -114.379 -4524.99 31.4377 -66.0185 32.4785 -4140.28 ENERGY: 2147 2568.8193 3608.2089 5568.4785 10.0561 -90384.8301 2158.3728 0.0000 0.0000 0.0000 -76470.8946 0.0000 -76470.8946 -76470.8946 0.0000 -4385.4864 -4379.5636 329585.6008 -4385.4864 -4379.5636 PRESSURE: 2148 -4480.15 -113.287 -60.7279 -113.287 -4533.02 32.598 -60.7279 32.598 -4149.11 GPRESSURE: 2148 -4481.86 -115.364 -62.3224 -112.817 -4529.54 34.8189 -63.8562 35.8137 -4138.08 ENERGY: 2148 2568.4603 3606.3851 5568.3352 10.0074 -90382.8709 2157.9018 0.0000 0.0000 0.0000 -76471.7810 0.0000 -76471.7810 -76471.7810 0.0000 -4387.4273 -4383.1590 329585.6008 -4387.4273 -4383.1590 PRESSURE: 2149 -4496.44 -111.852 -55.874 -111.852 -4547.62 38.0543 -55.874 38.0543 -4147.36 GPRESSURE: 2149 -4499.61 -114.695 -56.7752 -109.925 -4539.07 41.4962 -59.1937 42.4031 -4134.2 ENERGY: 2149 2573.9709 3604.2170 5568.1176 9.9613 -90379.3420 2157.5730 0.0000 0.0000 0.0000 -76465.5023 0.0000 -76465.5023 -76465.5023 0.0000 -4397.1375 -4390.9588 329585.6008 -4397.1375 -4390.9588 LINE MINIMIZER BRACKET: DX 0.00062877 0.00125754 DU -0.886479 6.27872 DUDX -3586.02 697.845 9396.89 PRESSURE: 2150 -4479.18 -113.408 -61.1121 -113.408 -4532.2 32.1318 -61.1121 32.1318 -4149.59 GPRESSURE: 2150 -4480.46 -115.439 -62.7469 -113.074 -4528.82 34.2593 -64.2049 35.2634 -4138.43 TIMING: 2150 CPU: 312.775, 0.141565/step Wall: 312.775, 0.141565/step, 0.0727489 hours remaining, 2579.125000 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 2568.3768 3606.6530 5568.3574 10.0143 -90383.2039 2157.9665 0.0000 0.0000 0.0000 -76471.8359 0.0000 -76471.8359 -76471.8359 0.0000 -4386.9917 -4382.5680 329585.6008 -4386.9917 -4382.5680 LINE MINIMIZER BRACKET: DX 0.00052468 0.00010409 DU -0.941307 0.054828 DUDX -3586.02 -13.9069 697.845 PRESSURE: 2151 -4479.27 -113.394 -61.0738 -113.394 -4532.27 32.1806 -61.0738 32.1806 -4149.52 GPRESSURE: 2151 -4480.59 -115.429 -62.7054 -113.046 -4528.88 34.317 -64.1696 35.321 -4138.38 ENERGY: 2151 2568.3826 3606.6256 5568.3551 10.0136 -90383.1614 2157.9598 0.0000 0.0000 0.0000 -76471.8246 0.0000 -76471.8246 -76471.8246 0.0000 -4387.0222 -4382.6161 329585.6008 -4387.0222 -4382.6161 LINE MINIMIZER BRACKET: DX 0.00052468 1.0409e-05 DU -0.941307 0.0112634 DUDX -3586.02 -13.9069 57.1999 PRESSURE: 2152 -4479.19 -113.405 -61.1065 -113.405 -4532.21 32.1373 -61.1065 32.1373 -4149.58 GPRESSURE: 2152 -4480.47 -115.437 -62.7411 -113.07 -4528.82 34.2657 -64.1993 35.2701 -4138.42 ENERGY: 2152 2568.3774 3606.6502 5568.3571 10.0142 -90383.1991 2157.9659 0.0000 0.0000 0.0000 -76471.8342 0.0000 -76471.8342 -76471.8342 0.0000 -4386.9940 -4382.5720 329585.6008 -4386.9940 -4382.5720 LINE MINIMIZER BRACKET: DX 0.00052468 1.0409e-06 DU -0.941307 0.00165467 DUDX -3586.02 -13.9069 -6.81443 PRESSURE: 2153 -4479.18 -113.408 -61.1121 -113.408 -4532.2 32.1318 -61.1121 32.1318 -4149.59 GPRESSURE: 2153 -4480.46 -115.439 -62.7469 -113.074 -4528.82 34.2593 -64.2049 35.2634 -4138.43 ENERGY: 2153 2568.3768 3606.6530 5568.3574 10.0143 -90383.2039 2157.9665 0.0000 0.0000 0.0000 -76471.8359 0.0000 -76471.8359 -76471.8359 0.0000 -4386.9917 -4382.5680 329585.6008 -4386.9917 -4382.5680 LINE MINIMIZER REDUCING GRADIENT FROM 7417.17 TO 7.41717 PRESSURE: 2154 -4477.31 -116.044 -61.1224 -116.044 -4534.25 32.3853 -61.1224 32.3853 -4144.75 GPRESSURE: 2154 -4477.4 -117.37 -61.93 -115.071 -4527.41 34.2587 -64.4867 35.6155 -4134.78 ENERGY: 2154 2567.9397 3605.1906 5568.2010 9.9429 -90383.8084 2157.4425 0.0000 0.0000 0.0000 -76475.0917 0.0000 -76475.0917 -76475.0917 0.0000 -4385.4371 -4379.8652 329585.6008 -4385.4371 -4379.8652 PRESSURE: 2155 -4477.32 -118.659 -61.1449 -118.659 -4538.11 32.7089 -61.1449 32.7089 -4141.55 GPRESSURE: 2155 -4474.59 -119.35 -61.015 -117.113 -4526.16 34.3677 -64.6675 36.0767 -4131.24 ENERGY: 2155 2569.8435 3604.2873 5568.0715 9.9002 -90384.4603 2157.1187 0.0000 0.0000 0.0000 -76475.2391 0.0000 -76475.2391 -76475.2391 0.0000 -4385.6579 -4377.3294 329585.6008 -4385.6579 -4377.3294 PRESSURE: 2156 -4483.22 -124.054 -61.3385 -124.054 -4551.13 33.4987 -61.3385 33.4987 -4140.34 GPRESSURE: 2156 -4470.01 -123.719 -59.027 -121.575 -4524.03 34.8401 -64.8315 37.2358 -4124.63 ENERGY: 2156 2580.6986 3604.1562 5567.8927 9.9011 -90386.0674 2157.1258 0.0000 0.0000 0.0000 -76466.2930 0.0000 -76466.2930 -76466.2930 0.0000 -4391.5657 -4372.8887 329585.6008 -4391.5657 -4372.8887 LINE MINIMIZER BRACKET: DX 0.00063913 0.00127826 DU -0.147374 8.94605 DUDX -2651.89 2136.73 11814.6 PRESSURE: 2157 -4477.12 -117.506 -61.1198 -117.506 -4536.11 32.6028 -61.1198 32.6028 -4142.75 GPRESSURE: 2157 -4475.87 -118.472 -61.4255 -116.21 -4526.68 34.3534 -64.5863 35.9023 -4132.79 ENERGY: 2157 2568.6942 3604.6258 5568.1266 9.9159 -90384.1525 2157.2393 0.0000 0.0000 0.0000 -76475.5507 0.0000 -76475.5507 -76475.5507 0.0000 -4385.3300 -4378.4463 329585.6008 -4385.3300 -4378.4463 LINE MINIMIZER BRACKET: DX 0.000350692 0.000288438 DU -0.459036 0.311662 DUDX -2651.89 -27.7735 2136.73 PRESSURE: 2158 -4477.13 -117.602 -61.1121 -117.602 -4536.29 32.6114 -61.1121 32.6114 -4142.62 GPRESSURE: 2158 -4475.75 -118.54 -61.3749 -116.28 -4526.62 34.3517 -64.5863 35.9179 -4132.63 ENERGY: 2158 2568.7876 3604.5868 5568.1209 9.9141 -90384.1823 2157.2253 0.0000 0.0000 0.0000 -76475.5476 0.0000 -76475.5476 -76475.5476 0.0000 -4385.3461 -4378.3325 329585.6008 -4385.3461 -4378.3325 LINE MINIMIZER BRACKET: DX 0.000350692 2.88438e-05 DU -0.459036 0.00306752 DUDX -2651.89 -27.7735 188.628 PRESSURE: 2159 -4477.13 -117.511 -61.1232 -117.511 -4536.14 32.6051 -61.1232 32.6051 -4142.75 GPRESSURE: 2159 -4475.87 -118.475 -61.4246 -116.214 -4526.68 34.3556 -64.5905 35.9055 -4132.78 ENERGY: 2159 2568.7036 3604.6217 5568.1260 9.9157 -90384.1630 2157.2378 0.0000 0.0000 0.0000 -76475.5582 0.0000 -76475.5582 -76475.5582 0.0000 -4385.3403 -4378.4432 329585.6008 -4385.3403 -4378.4432 LINE MINIMIZER BRACKET: DX 2.98642e-06 2.58574e-05 DU -0.00745413 0.0105217 DUDX -27.7735 -5.34132 188.628 LINE MINIMIZER REDUCING GRADIENT FROM 6764.37 TO 6.76437 PRESSURE: 2160 -4491.36 -118.285 -62.0489 -118.285 -4542.24 33.0687 -62.0489 33.0687 -4154.78 GPRESSURE: 2160 -4482.3 -118.459 -60.8172 -117.301 -4528.2 34.1155 -65.4578 35.7683 -4140.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2569.6451 3605.6119 5567.9862 9.9441 -90389.1295 2157.0489 0.0000 0.0000 0.0000 -76478.8935 0.0000 -76478.8935 -76478.8935 0.0000 -4396.1276 -4383.5985 329585.6008 -4396.1276 -4383.5985 PRESSURE: 2161 -4507.4 -119.067 -63.0503 -119.067 -4550.06 33.5403 -63.0503 33.5403 -4168.34 GPRESSURE: 2161 -4489.05 -118.527 -60.1991 -118.475 -4529.93 33.9138 -66.295 35.6613 -4147.91 ENERGY: 2161 2572.1925 3607.0970 5567.8746 9.9939 -90394.2214 2157.0116 0.0000 0.0000 0.0000 -76480.0519 0.0000 -76480.0519 -76480.0519 0.0000 -4408.5993 -4388.9644 329585.6008 -4408.5993 -4388.9644 PRESSURE: 2162 -4544.19 -120.44 -65.0978 -120.44 -4570.67 34.5163 -65.0978 34.5163 -4200.49 GPRESSURE: 2162 -4502.81 -118.714 -58.7267 -120.856 -4533.83 33.6705 -67.7079 35.5432 -4163.83 ENERGY: 2162 2582.1199 3611.5531 5567.7357 10.1589 -90404.6812 2157.4277 0.0000 0.0000 0.0000 -76475.6859 0.0000 -76475.6859 -76475.6859 0.0000 -4438.4465 -4400.1582 329585.6008 -4438.4465 -4400.1582 LINE MINIMIZER BRACKET: DX 0.00065928 0.00131856 DU -1.15844 4.36602 DUDX -3408.74 -37.0439 6772.44 PRESSURE: 2163 -4510.75 -119.207 -63.2422 -119.207 -4551.78 33.6455 -63.2422 33.6455 -4171.23 GPRESSURE: 2163 -4490.36 -118.533 -60.0562 -118.701 -4530.25 33.8908 -66.4412 35.6552 -4149.44 ENERGY: 2163 2572.8949 3607.4534 5567.8556 10.0065 -90395.2183 2157.0231 0.0000 0.0000 0.0000 -76479.9847 0.0000 -76479.9847 -76479.9847 0.0000 -4411.2522 -4390.0180 329585.6008 -4411.2522 -4390.0180 LINE MINIMIZER BRACKET: DX 0.00065928 0.000131856 DU -1.15844 0.067175 DUDX -3408.74 -37.0439 639.755 PRESSURE: 2164 -4507.72 -119.083 -63.0732 -119.083 -4550.22 33.5478 -63.0732 33.5478 -4168.61 GPRESSURE: 2164 -4489.17 -118.531 -60.1887 -118.5 -4529.96 33.9081 -66.3128 35.6584 -4148.05 ENERGY: 2164 2572.2598 3607.1318 5567.8726 9.9951 -90394.3122 2157.0124 0.0000 0.0000 0.0000 -76480.0404 0.0000 -76480.0404 -76480.0404 0.0000 -4408.8514 -4389.0588 329585.6008 -4408.8514 -4389.0588 LINE MINIMIZER BRACKET: DX 0.00065928 1.31856e-05 DU -1.15844 0.0114582 DUDX -3408.74 -37.0439 30.5565 PRESSURE: 2165 -4507.43 -119.071 -63.0532 -119.071 -4550.07 33.5419 -63.0532 33.5419 -4168.37 GPRESSURE: 2165 -4489.06 -118.53 -60.1985 -118.48 -4529.93 33.9138 -66.2975 35.6618 -4147.93 ENERGY: 2165 2572.1992 3607.1005 5567.8744 9.9940 -90394.2293 2157.0117 0.0000 0.0000 0.0000 -76480.0496 0.0000 -76480.0496 -76480.0496 0.0000 -4408.6231 -4388.9724 329585.6008 -4408.6231 -4388.9724 LINE MINIMIZER BRACKET: DX 0.00065928 1.31856e-06 DU -1.15844 0.00233082 DUDX -3408.74 -37.0439 -30.2905 PRESSURE: 2166 -4507.4 -119.067 -63.0503 -119.067 -4550.06 33.5403 -63.0503 33.5403 -4168.34 GPRESSURE: 2166 -4489.05 -118.527 -60.1991 -118.475 -4529.93 33.9138 -66.295 35.6613 -4147.91 ENERGY: 2166 2572.1925 3607.0970 5567.8746 9.9939 -90394.2214 2157.0116 0.0000 0.0000 0.0000 -76480.0519 0.0000 -76480.0519 -76480.0519 0.0000 -4408.5993 -4388.9644 329585.6008 -4408.5993 -4388.9644 LINE MINIMIZER REDUCING GRADIENT FROM 7749.01 TO 7.74901 PRESSURE: 2167 -4504.62 -116.666 -65.3532 -116.666 -4547.44 31.4021 -65.3532 31.4021 -4157.46 GPRESSURE: 2167 -4488.64 -115.214 -62.3642 -115.787 -4532 31.8324 -68.4818 33.3037 -4143.38 ENERGY: 2167 2571.7106 3607.8687 5567.7635 10.0052 -90396.7401 2155.9554 0.0000 0.0000 0.0000 -76483.4367 0.0000 -76483.4367 -76483.4367 0.0000 -4403.1741 -4388.0052 329585.6008 -4403.1741 -4388.0052 PRESSURE: 2168 -4503.95 -114.209 -67.6195 -114.209 -4546.69 29.2828 -67.6195 29.2828 -4148.46 GPRESSURE: 2168 -4488.68 -111.956 -64.3877 -113.169 -4534.23 29.7896 -70.5221 30.9734 -4139.09 ENERGY: 2168 2573.2985 3609.1487 5567.6735 10.0262 -90399.4114 2155.0662 0.0000 0.0000 0.0000 -76484.1984 0.0000 -76484.1984 -76484.1984 0.0000 -4399.7019 -4387.3350 329585.6008 -4399.7019 -4387.3350 PRESSURE: 2169 -4508.09 -109.2 -72.4667 -109.2 -4550.88 25.1112 -72.4667 25.1112 -4135.89 GPRESSURE: 2169 -4489.28 -105.688 -68.4721 -108.184 -4539.23 25.8026 -74.6074 26.3866 -4131.02 ENERGY: 2169 2582.6908 3613.2323 5567.5566 10.0976 -90404.9565 2153.8254 0.0000 0.0000 0.0000 -76477.5537 0.0000 -76477.5537 -76477.5537 0.0000 -4398.2841 -4386.5109 329585.6008 -4398.2841 -4386.5109 LINE MINIMIZER BRACKET: DX 0.00060911 0.00121822 DU -0.761683 6.64465 DUDX -3355.64 1049.87 9926.56 PRESSURE: 2170 -4503.95 -114.733 -67.0768 -114.733 -4546.63 29.7934 -67.0768 29.7934 -4150.31 GPRESSURE: 2170 -4488.67 -112.651 -63.9072 -113.72 -4533.64 30.2815 -70.0403 31.5327 -4140.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2572.7538 3608.8119 5567.6922 10.0206 -90398.7681 2155.2539 0.0000 0.0000 0.0000 -76484.2357 0.0000 -76484.2357 -76484.2357 0.0000 -4400.2989 -4387.4399 329585.6008 -4400.2989 -4387.4399 LINE MINIMIZER BRACKET: DX 0.000470113 0.000138997 DU -0.799036 0.0373539 DUDX -3355.64 42.9311 1049.87 PRESSURE: 2171 -4503.98 -114.933 -66.8951 -114.933 -4546.66 29.9363 -66.8951 29.9363 -4150.98 GPRESSURE: 2171 -4488.67 -112.91 -63.7456 -113.93 -4533.46 30.4191 -69.8766 31.691 -4140.35 ENERGY: 2171 2572.5940 3608.7039 5567.6988 10.0188 -90398.5653 2155.3195 0.0000 0.0000 0.0000 -76484.2303 0.0000 -76484.2303 -76484.2303 0.0000 -4400.5389 -4387.4938 329585.6008 -4400.5389 -4387.4938 LINE MINIMIZER BRACKET: DX 4.70113e-05 0.000138997 DU -0.00544481 0.0373539 DUDX -297.37 42.9311 1049.87 PRESSURE: 2172 -4503.95 -114.765 -67.0557 -114.765 -4546.63 29.811 -67.0557 29.811 -4150.41 GPRESSURE: 2172 -4488.66 -112.69 -63.8883 -113.752 -4533.61 30.2982 -70.0216 31.5526 -4140.06 ENERGY: 2172 2572.7315 3608.7971 5567.6931 10.0203 -90398.7400 2155.2627 0.0000 0.0000 0.0000 -76484.2352 0.0000 -76484.2352 -76484.2352 0.0000 -4400.3299 -4387.4461 329585.6008 -4400.3299 -4387.4461 LINE MINIMIZER BRACKET: DX 6.35666e-06 0.000138997 DU -0.000497183 0.0373539 DUDX -3.04384 42.9311 1049.87 LINE MINIMIZER REDUCING GRADIENT FROM 8131.48 TO 8.13148 PRESSURE: 2173 -4494.36 -119.077 -65.469 -119.077 -4535.52 30.2193 -65.469 30.2193 -4145.84 GPRESSURE: 2173 -4490.18 -115.657 -62.0199 -117.421 -4533.81 30.4066 -67.4559 30.2819 -4144.63 ENERGY: 2173 2569.2149 3609.3630 5567.5869 10.0309 -90398.3363 2154.4109 0.0000 0.0000 0.0000 -76487.7296 0.0000 -76487.7296 -76487.7296 0.0000 -4391.9099 -4389.5398 329585.6008 -4391.9099 -4389.5398 PRESSURE: 2174 -4486.87 -123.305 -63.8965 -123.305 -4526.42 30.5257 -63.8965 30.5257 -4143.16 GPRESSURE: 2174 -4492.05 -118.647 -60.0726 -121.116 -4534.18 30.4057 -64.8048 28.9003 -4149.32 ENERGY: 2174 2567.7208 3610.4353 5567.5068 10.0665 -90398.0473 2153.7407 0.0000 0.0000 0.0000 -76488.5772 0.0000 -76488.5772 -76488.5772 0.0000 -4385.4851 -4391.8511 329585.6008 -4385.4851 -4391.8511 PRESSURE: 2175 -4477.44 -131.703 -60.7715 -131.703 -4514.4 31.5578 -60.7715 31.5578 -4143.55 GPRESSURE: 2175 -4496.18 -124.922 -55.9554 -128.782 -4535.53 30.8147 -59.2596 26.5072 -4159.09 ENERGY: 2175 2570.8325 3614.0993 5567.4253 10.2128 -90397.7106 2152.9882 0.0000 0.0000 0.0000 -76482.1526 0.0000 -76482.1526 -76482.1526 0.0000 -4378.4623 -4396.9321 329585.6008 -4378.4623 -4396.9321 LINE MINIMIZER BRACKET: DX 0.00058878 0.00117756 DU -0.847537 6.42458 DUDX -3626.84 902.396 10073.2 PRESSURE: 2176 -4488.14 -122.51 -64.2055 -122.51 -4528.06 30.469 -64.2055 30.469 -4143.57 GPRESSURE: 2176 -4491.65 -118.08 -60.4601 -120.415 -4534.14 30.4072 -65.3291 29.1709 -4148.44 ENERGY: 2176 2567.8511 3610.1893 5567.5202 10.0577 -90398.1141 2153.8552 0.0000 0.0000 0.0000 -76488.6405 0.0000 -76488.6405 -76488.6405 0.0000 -4386.5917 -4391.4126 329585.6008 -4386.5917 -4391.4126 LINE MINIMIZER BRACKET: DX 0.000475342 0.000113437 DU -0.910906 0.0633696 DUDX -3626.84 27.2471 902.396 PRESSURE: 2177 -4488.7 -122.159 -64.3215 -122.159 -4528.76 30.461 -64.3215 30.461 -4143.77 GPRESSURE: 2177 -4491.49 -117.827 -60.6085 -120.106 -4534.12 30.4236 -65.5338 29.2986 -4148.08 ENERGY: 2177 2567.9280 3610.0919 5567.5261 10.0543 -90398.1431 2153.9053 0.0000 0.0000 0.0000 -76488.6375 0.0000 -76488.6375 -76488.6375 0.0000 -4387.0771 -4391.2312 329585.6008 -4387.0771 -4391.2312 LINE MINIMIZER BRACKET: DX 4.75342e-05 0.000113437 DU -0.00305352 0.0633696 DUDX -339.053 27.2471 902.396 PRESSURE: 2178 -4488.22 -122.455 -64.2294 -122.455 -4528.16 30.4656 -64.2294 30.4656 -4143.59 GPRESSURE: 2178 -4491.63 -118.038 -60.4884 -120.366 -4534.13 30.4076 -65.3661 29.1874 -4148.37 ENERGY: 2178 2567.8617 3610.1746 5567.5211 10.0572 -90398.1125 2153.8626 0.0000 0.0000 0.0000 -76488.6353 0.0000 -76488.6353 -76488.6353 0.0000 -4386.6563 -4391.3785 329585.6008 -4386.6563 -4391.3785 LINE MINIMIZER BRACKET: DX 7.07856e-06 0.000113437 DU -0.00520738 0.0633696 DUDX -27.2973 27.2471 902.396 PRESSURE: 2179 -4488.15 -122.505 -64.2076 -122.505 -4528.07 30.4683 -64.2076 30.4683 -4143.58 GPRESSURE: 2179 -4491.65 -118.076 -60.4626 -120.411 -4534.14 30.4069 -65.3323 29.1721 -4148.44 ENERGY: 2179 2567.8521 3610.1879 5567.5203 10.0577 -90398.1140 2153.8560 0.0000 0.0000 0.0000 -76488.6401 0.0000 -76488.6401 -76488.6401 0.0000 -4386.5982 -4391.4092 329585.6008 -4386.5982 -4391.4092 LINE MINIMIZER BRACKET: DX 7.07856e-07 0.000113437 DU -0.000427575 0.0633696 DUDX 21.788 27.2471 902.396 PRESSURE: 2180 -4488.14 -122.51 -64.2055 -122.51 -4528.06 30.469 -64.2055 30.469 -4143.57 GPRESSURE: 2180 -4491.65 -118.079 -60.4601 -120.415 -4534.14 30.4072 -65.3291 29.1709 -4148.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2567.8511 3610.1893 5567.5202 10.0577 -90398.1141 2153.8552 0.0000 0.0000 0.0000 -76488.6405 0.0000 -76488.6405 -76488.6405 0.0000 -4386.5917 -4391.4126 329585.6008 -4386.5917 -4391.4126 LINE MINIMIZER REDUCING GRADIENT FROM 7067.72 TO 7.06772 PRESSURE: 2181 -4488.82 -119.948 -64.5307 -119.948 -4526.26 29.5967 -64.5307 29.5967 -4146.5 GPRESSURE: 2181 -4494.36 -116.101 -61.1775 -119.543 -4535.03 29.7483 -64.9115 26.9455 -4153.14 ENERGY: 2181 2566.0974 3611.1801 5567.3645 10.0835 -90399.8312 2153.2241 0.0000 0.0000 0.0000 -76491.8816 0.0000 -76491.8816 -76491.8816 0.0000 -4387.1948 -4394.1766 329585.6008 -4387.1948 -4394.1766 PRESSURE: 2182 -4491.17 -117.443 -64.9442 -117.443 -4526.29 28.8673 -64.9442 28.8673 -4151.26 GPRESSURE: 2182 -4497.19 -114.274 -61.8872 -118.825 -4536.09 29.2277 -64.4895 24.84 -4158.09 ENERGY: 2182 2566.0452 3612.6049 5567.2299 10.1317 -90401.6753 2152.7609 0.0000 0.0000 0.0000 -76492.9028 0.0000 -76492.9028 -76492.9028 0.0000 -4389.5728 -4397.1228 329585.6008 -4389.5728 -4397.1228 PRESSURE: 2183 -4501.14 -112.362 -66.0248 -112.362 -4531.71 27.3675 -66.0248 27.3675 -4165.77 GPRESSURE: 2183 -4503.5 -110.821 -63.2798 -117.611 -4538.57 28.1281 -63.6145 20.514 -4168.24 ENERGY: 2183 2571.0537 3616.7574 5567.0237 10.2970 -90405.6804 2152.3788 0.0000 0.0000 0.0000 -76488.1698 0.0000 -76488.1698 -76488.1698 0.0000 -4399.5391 -4403.4362 329585.6008 -4399.5391 -4403.4362 LINE MINIMIZER BRACKET: DX 0.000623749 0.0012475 DU -1.02116 4.733 DUDX -3455.23 172.794 7501.27 PRESSURE: 2184 -4490.93 -117.667 -64.9054 -117.667 -4526.26 28.9338 -64.9054 28.9338 -4150.72 GPRESSURE: 2184 -4496.97 -114.426 -61.8235 -118.865 -4536.03 29.2732 -64.5397 25.0462 -4157.61 ENERGY: 2184 2565.9738 3612.4429 5567.2424 10.1258 -90401.5260 2152.7994 0.0000 0.0000 0.0000 -76492.9417 0.0000 -76492.9417 -76492.9417 0.0000 -4389.3034 -4396.8683 329585.6008 -4389.3034 -4396.8683 LINE MINIMIZER BRACKET: DX 0.000561374 6.23749e-05 DU -1.06011 0.0389478 DUDX -3455.23 -190.961 172.794 PRESSURE: 2185 -4490.96 -117.641 -64.914 -117.641 -4526.26 28.9267 -64.914 28.9267 -4150.79 GPRESSURE: 2185 -4497 -114.408 -61.8344 -118.86 -4536.03 29.2686 -64.5382 25.0232 -4157.66 ENERGY: 2185 2565.9813 3612.4617 5567.2409 10.1265 -90401.5422 2152.7948 0.0000 0.0000 0.0000 -76492.9372 0.0000 -76492.9372 -76492.9372 0.0000 -4389.3326 -4396.8968 329585.6008 -4389.3326 -4396.8968 LINE MINIMIZER BRACKET: DX 0.000561374 7.30411e-06 DU -1.06011 0.00457288 DUDX -3455.23 -190.961 -148.437 PRESSURE: 2186 -4490.93 -117.667 -64.9054 -117.667 -4526.26 28.9338 -64.9054 28.9338 -4150.72 GPRESSURE: 2186 -4496.97 -114.426 -61.8235 -118.865 -4536.03 29.2732 -64.5397 25.0462 -4157.61 ENERGY: 2186 2565.9738 3612.4429 5567.2424 10.1258 -90401.5260 2152.7994 0.0000 0.0000 0.0000 -76492.9417 0.0000 -76492.9417 -76492.9417 0.0000 -4389.3034 -4396.8683 329585.6008 -4389.3034 -4396.8683 LINE MINIMIZER REDUCING GRADIENT FROM 7010.21 TO 7.01021 PRESSURE: 2187 -4497.17 -116.758 -64.0661 -116.758 -4530.05 30.9963 -64.0661 30.9963 -4144.94 GPRESSURE: 2187 -4496.39 -115.931 -62.6709 -120.311 -4534.68 32.8831 -63.1491 27.4083 -4146.27 ENERGY: 2187 2567.3074 3612.8964 5567.0783 10.1389 -90405.7437 2152.1555 0.0000 0.0000 0.0000 -76496.1673 0.0000 -76496.1673 -76496.1673 0.0000 -4390.7191 -4392.4443 329585.6008 -4390.7191 -4392.4443 PRESSURE: 2188 -4504.95 -115.756 -63.2575 -115.756 -4535.64 33.0296 -63.2575 33.0296 -4140.81 GPRESSURE: 2188 -4495.89 -117.446 -63.4639 -121.767 -4533.54 36.4271 -61.688 29.6959 -4135.13 ENERGY: 2188 2570.3684 3613.7991 5566.9338 10.1670 -90410.0682 2151.6847 0.0000 0.0000 0.0000 -76497.1153 0.0000 -76497.1153 -76497.1153 0.0000 -4393.8021 -4388.1850 329585.6008 -4393.8021 -4388.1850 PRESSURE: 2189 -4525.31 -113.61 -61.8376 -113.61 -4552.09 37.3677 -61.8376 37.3677 -4137.27 GPRESSURE: 2189 -4495.29 -120.661 -65.0214 -124.86 -4531.71 43.698 -58.7282 34.4156 -4113.22 ENERGY: 2189 2581.6891 3616.9541 5566.7029 10.2676 -90419.0011 2151.3027 0.0000 0.0000 0.0000 -76492.0848 0.0000 -76492.0848 -76492.0848 0.0000 -4404.8883 -4380.0736 329585.6008 -4404.8883 -4380.0736 LINE MINIMIZER BRACKET: DX 0.000626043 0.00125209 DU -0.948021 5.03045 DUDX -3358.06 311.295 7728.39 PRESSURE: 2190 -4504.12 -115.849 -63.3388 -115.849 -4535.02 32.8142 -63.3388 32.8142 -4141.16 GPRESSURE: 2190 -4495.95 -117.28 -63.3896 -121.609 -4533.66 36.0628 -61.8378 29.4552 -4136.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2569.9845 3613.6886 5566.9474 10.1635 -90409.6424 2151.7237 0.0000 0.0000 0.0000 -76497.1347 0.0000 -76497.1347 -76497.1347 0.0000 -4393.4324 -4388.6171 329585.6008 -4393.4324 -4388.6171 LINE MINIMIZER BRACKET: DX 0.000563439 6.26043e-05 DU -0.967476 0.0194549 DUDX -3358.06 -56.3618 311.295 PRESSURE: 2191 -4504.2 -115.845 -63.3369 -115.845 -4535.08 32.8385 -63.3369 32.8385 -4141.12 GPRESSURE: 2191 -4495.94 -117.303 -63.403 -121.63 -4533.65 36.102 -61.8294 29.4819 -4136.12 ENERGY: 2191 2570.0221 3613.6995 5566.9460 10.1638 -90409.6816 2151.7197 0.0000 0.0000 0.0000 -76497.1305 0.0000 -76497.1305 -76497.1305 0.0000 -4393.4648 -4388.5701 329585.6008 -4393.4648 -4388.5701 LINE MINIMIZER BRACKET: DX 0.000563439 6.26043e-06 DU -0.967476 0.00422071 DUDX -3358.06 -56.3618 -19.6381 PRESSURE: 2192 -4504.12 -115.849 -63.3388 -115.849 -4535.02 32.8142 -63.3388 32.8142 -4141.16 GPRESSURE: 2192 -4495.95 -117.28 -63.3896 -121.609 -4533.66 36.0628 -61.8378 29.4552 -4136.24 ENERGY: 2192 2569.9845 3613.6886 5566.9474 10.1635 -90409.6424 2151.7237 0.0000 0.0000 0.0000 -76497.1347 0.0000 -76497.1347 -76497.1347 0.0000 -4393.4324 -4388.6171 329585.6008 -4393.4324 -4388.6171 LINE MINIMIZER REDUCING GRADIENT FROM 8729.53 TO 8.72953 PRESSURE: 2193 -4511.81 -115.06 -62.8417 -115.06 -4542.85 30.9803 -62.8417 30.9803 -4158.56 GPRESSURE: 2193 -4500.82 -118.144 -64.286 -120.689 -4538.82 35.0411 -61.1453 28.1685 -4147.91 ENERGY: 2193 2569.7982 3613.7332 5566.7379 10.1950 -90412.4873 2151.4290 0.0000 0.0000 0.0000 -76500.5939 0.0000 -76500.5939 -76500.5939 0.0000 -4404.4034 -4395.8517 329585.6008 -4404.4034 -4395.8517 PRESSURE: 2194 -4521.51 -114.12 -62.3469 -114.12 -4552.61 29.1724 -62.3469 29.1724 -4177.95 GPRESSURE: 2194 -4505.87 -118.979 -65.0917 -119.755 -4543.9 34.0407 -60.357 26.8968 -4159.78 ENERGY: 2194 2571.6087 3614.3251 5566.5606 10.2504 -90415.4150 2151.3627 0.0000 0.0000 0.0000 -76501.3075 0.0000 -76501.3075 -76501.3075 0.0000 -4417.3566 -4403.1848 329585.6008 -4417.3566 -4403.1848 PRESSURE: 2195 -4546.7 -112.16 -61.4482 -112.16 -4578.84 25.7572 -61.4482 25.7572 -4222.8 GPRESSURE: 2195 -4516.31 -120.97 -66.5543 -118.192 -4554.77 32.2447 -58.6068 24.4917 -4184.11 ENERGY: 2195 2581.2642 3617.1534 5566.3010 10.4348 -90421.7637 2151.9727 0.0000 0.0000 0.0000 -76494.6376 0.0000 -76494.6376 -76494.6376 0.0000 -4449.4469 -4418.3975 329585.6008 -4449.4469 -4418.3975 LINE MINIMIZER BRACKET: DX 0.000550253 0.00110051 DU -0.71357 6.66984 DUDX -3828.65 1110.66 11150.7 PRESSURE: 2196 -4519.11 -114.336 -62.457 -114.336 -4550.17 29.6114 -62.457 29.6114 -4173.31 GPRESSURE: 2196 -4504.71 -118.772 -64.9099 -119.958 -4542.73 34.2943 -60.5422 27.2134 -4157.03 ENERGY: 2196 2571.0135 3614.1400 5566.5986 10.2355 -90414.7377 2151.3571 0.0000 0.0000 0.0000 -76501.3931 0.0000 -76501.3931 -76501.3931 0.0000 -4414.1997 -4401.4897 329585.6008 -4414.1997 -4401.4897 LINE MINIMIZER BRACKET: DX 0.000423326 0.000126927 DU -0.799173 0.0856025 DUDX -3828.65 -32.3312 1110.66 PRESSURE: 2197 -4519.36 -114.31 -62.4485 -114.31 -4550.42 29.5755 -62.4485 29.5755 -4173.78 GPRESSURE: 2197 -4504.84 -118.788 -64.9309 -119.934 -4542.85 34.2779 -60.5266 27.1903 -4157.31 ENERGY: 2197 2571.0682 3614.1572 5566.5947 10.2369 -90414.8126 2151.3571 0.0000 0.0000 0.0000 -76501.3984 0.0000 -76501.3984 -76501.3984 0.0000 -4414.5193 -4401.6672 329585.6008 -4414.5193 -4401.6672 LINE MINIMIZER BRACKET: DX 1.26927e-05 0.000114234 DU -0.00537488 0.0909774 DUDX -32.3312 81.8452 1110.66 PRESSURE: 2198 -4519.34 -114.312 -62.4474 -114.312 -4550.39 29.577 -62.4474 29.577 -4173.73 GPRESSURE: 2198 -4504.83 -118.786 -64.9268 -119.936 -4542.84 34.2774 -60.5261 27.1908 -4157.29 ENERGY: 2198 2571.0627 3614.1554 5566.5951 10.2368 -90414.8053 2151.3571 0.0000 0.0000 0.0000 -76501.3982 0.0000 -76501.3982 -76501.3982 0.0000 -4414.4875 -4401.6497 329585.6008 -4414.4875 -4401.6497 LINE MINIMIZER BRACKET: DX 1.26927e-06 0.000114234 DU -0.000251911 0.0909774 DUDX 70.4324 81.8452 1110.66 PRESSURE: 2199 -4519.36 -114.31 -62.4485 -114.31 -4550.42 29.5755 -62.4485 29.5755 -4173.78 GPRESSURE: 2199 -4504.84 -118.788 -64.9309 -119.934 -4542.85 34.2779 -60.5266 27.1903 -4157.31 ENERGY: 2199 2571.0682 3614.1572 5566.5947 10.2369 -90414.8126 2151.3571 0.0000 0.0000 0.0000 -76501.3984 0.0000 -76501.3984 -76501.3984 0.0000 -4414.5193 -4401.6672 329585.6008 -4414.5193 -4401.6672 LINE MINIMIZER REDUCING GRADIENT FROM 7064.06 TO 7.06406 PRESSURE: 2200 -4512.4 -116.177 -62.569 -116.177 -4542.28 28.877 -62.569 28.877 -4167.77 GPRESSURE: 2200 -4507.12 -120.364 -65.3357 -120.618 -4540.6 33.2085 -60.7437 26.7654 -4159.33 TIMING: 2200 CPU: 319.95, 0.143509/step Wall: 319.95, 0.143509/step, 0.0717547 hours remaining, 2579.164062 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: 2200 2568.6078 3612.1878 5566.3649 10.1977 -90413.2212 2151.3122 0.0000 0.0000 0.0000 -76504.5508 0.0000 -76504.5508 -76504.5508 0.0000 -4407.4824 -4402.3513 329585.6008 -4407.4824 -4402.3513 PRESSURE: 2201 -4507.03 -117.993 -62.7499 -117.993 -4536.04 28.2559 -62.7499 28.2559 -4163.4 GPRESSURE: 2201 -4509.47 -121.975 -65.7281 -121.328 -4538.6 32.1957 -60.9426 26.3723 -4161.51 ENERGY: 2201 2567.7477 3610.6796 5566.1577 10.1759 -90411.7775 2151.4617 0.0000 0.0000 0.0000 -76505.5549 0.0000 -76505.5549 -76505.5549 0.0000 -4402.1539 -4403.1953 329585.6008 -4402.1539 -4403.1953 PRESSURE: 2202 -4501.12 -121.582 -63.1086 -121.582 -4528.71 27.0861 -63.1086 27.0861 -4159.55 GPRESSURE: 2202 -4514.42 -125.39 -66.3326 -122.957 -4534.8 30.1716 -61.1554 25.5487 -4166.3 ENERGY: 2202 2570.8417 3609.0464 5565.8107 10.1846 -90409.2248 2152.3815 0.0000 0.0000 0.0000 -76500.9600 0.0000 -76500.9600 -76500.9600 0.0000 -4396.4600 -4405.1706 329585.6008 -4396.4600 -4405.1706 LINE MINIMIZER BRACKET: DX 0.000602746 0.00120549 DU -1.00411 4.59489 DUDX -3430.86 218.684 7589.83 PRESSURE: 2203 -4507.52 -117.814 -62.7353 -117.814 -4536.56 28.3264 -62.7353 28.3264 -4163.77 GPRESSURE: 2203 -4509.26 -121.814 -65.6949 -121.256 -4538.78 32.3057 -60.9303 26.4243 -4161.3 ENERGY: 2203 2567.7616 3610.8096 5566.1774 10.1773 -90411.9226 2151.4378 0.0000 0.0000 0.0000 -76505.5588 0.0000 -76505.5588 -76505.5588 0.0000 -4402.6188 -4403.1138 329585.6008 -4402.6188 -4403.1138 LINE MINIMIZER BRACKET: DX 0.000542472 6.02746e-05 DU -1.00801 0.00390385 DUDX -3430.86 -147.043 218.684 PRESSURE: 2204 -4507.33 -117.873 -62.7344 -117.873 -4536.36 28.3026 -62.7344 28.3026 -4163.64 GPRESSURE: 2204 -4509.31 -121.868 -65.7016 -121.277 -4538.7 32.2683 -60.9284 26.4057 -4161.38 ENERGY: 2204 2567.7550 3610.7640 5566.1705 10.1768 -90411.8604 2151.4459 0.0000 0.0000 0.0000 -76505.5482 0.0000 -76505.5482 -76505.5482 0.0000 -4402.4418 -4403.1281 329585.6008 -4402.4418 -4403.1281 LINE MINIMIZER BRACKET: DX 0.000542472 2.09219e-05 DU -1.00801 0.0105707 DUDX -3430.86 -147.043 -20.166 PRESSURE: 2205 -4507.52 -117.814 -62.7353 -117.814 -4536.56 28.3264 -62.7353 28.3264 -4163.77 GPRESSURE: 2205 -4509.26 -121.814 -65.6949 -121.256 -4538.78 32.3057 -60.9303 26.4243 -4161.3 ENERGY: 2205 2567.7616 3610.8096 5566.1774 10.1773 -90411.9226 2151.4378 0.0000 0.0000 0.0000 -76505.5588 0.0000 -76505.5588 -76505.5588 0.0000 -4402.6188 -4403.1138 329585.6008 -4402.6188 -4403.1138 LINE MINIMIZER REDUCING GRADIENT FROM 6422.6 TO 6.4226 PRESSURE: 2206 -4507.34 -113.381 -61.0143 -113.381 -4541.94 29.2245 -61.0143 29.2245 -4156.06 GPRESSURE: 2206 -4511.49 -117.194 -64.1483 -116.997 -4544.15 34.107 -58.845 28.3665 -4155.34 ENERGY: 2206 2567.0484 3609.3388 5566.0136 10.1062 -90412.3313 2151.1456 0.0000 0.0000 0.0000 -76508.6787 0.0000 -76508.6787 -76508.6787 0.0000 -4401.7803 -4403.6613 329585.6008 -4401.7803 -4403.6613 PRESSURE: 2207 -4508.52 -108.887 -59.3079 -108.887 -4548.8 30.162 -59.3079 30.162 -4149.66 GPRESSURE: 2207 -4513.76 -112.591 -62.5519 -112.756 -4549.54 35.9394 -56.7123 30.3382 -4149.43 ENERGY: 2207 2567.7721 3608.2635 5565.8740 10.0605 -90412.7592 2151.0020 0.0000 0.0000 0.0000 -76509.7871 0.0000 -76509.7871 -76509.7871 0.0000 -4402.3259 -4404.2427 329585.6008 -4402.3259 -4404.2427 PRESSURE: 2208 -4514.97 -99.6661 -55.9014 -99.6661 -4567.46 31.8964 -55.9014 31.8964 -4141.25 GPRESSURE: 2208 -4518.45 -103.377 -59.1979 -104.245 -4560.9 39.465 -52.2514 34.1177 -4138.19 ENERGY: 2208 2573.5339 3607.2983 5565.6666 10.0448 -90413.9707 2151.1883 0.0000 0.0000 0.0000 -76506.2389 0.0000 -76506.2389 -76506.2389 0.0000 -4407.8947 -4405.8459 329585.6008 -4407.8947 -4405.8459 LINE MINIMIZER BRACKET: DX 0.000631322 0.00126264 DU -1.1084 3.54826 DUDX -3340.46 -250.322 5971.51 PRESSURE: 2209 -4508.97 -107.983 -58.9044 -107.983 -4550.4 30.3577 -58.9044 30.3577 -4148.66 GPRESSURE: 2209 -4514.27 -111.675 -62.1642 -111.912 -4550.67 36.314 -56.2136 30.7396 -4148.37 ENERGY: 2209 2568.0893 3608.0958 5565.8490 10.0544 -90412.9084 2150.9917 0.0000 0.0000 0.0000 -76509.8282 0.0000 -76509.8282 -76509.8282 0.0000 -4402.6726 -4404.4353 329585.6008 -4402.6726 -4404.4353 LINE MINIMIZER BRACKET: DX 0.000126264 0.00113638 DU -0.0410414 3.5893 DUDX -250.322 369.257 5971.51 PRESSURE: 2210 -4508.85 -108.206 -59.0087 -108.206 -4549.97 30.3052 -59.0087 30.3052 -4148.9 GPRESSURE: 2210 -4514.14 -111.902 -62.2649 -112.119 -4550.37 36.2146 -56.3429 30.6312 -4148.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2567.9993 3608.1389 5565.8555 10.0559 -90412.8651 2150.9939 0.0000 0.0000 0.0000 -76509.8216 0.0000 -76509.8216 -76509.8216 0.0000 -4402.5709 -4404.3793 329585.6008 -4402.5709 -4404.3793 LINE MINIMIZER BRACKET: DX 3.35762e-05 0.00113638 DU -0.00655469 3.5893 DUDX 204.291 369.257 5971.51 PRESSURE: 2211 -4508.97 -107.983 -58.9044 -107.983 -4550.4 30.3577 -58.9044 30.3577 -4148.66 GPRESSURE: 2211 -4514.27 -111.675 -62.1642 -111.912 -4550.67 36.314 -56.2136 30.7396 -4148.37 ENERGY: 2211 2568.0893 3608.0958 5565.8490 10.0544 -90412.9084 2150.9917 0.0000 0.0000 0.0000 -76509.8281 0.0000 -76509.8281 -76509.8281 0.0000 -4402.6726 -4404.4353 329585.6008 -4402.6726 -4404.4353 LINE MINIMIZER REDUCING GRADIENT FROM 8285.77 TO 8.28577 PRESSURE: 2212 -4511.12 -110.852 -58.4975 -110.852 -4553.82 27.7985 -58.4975 27.7985 -4162.22 GPRESSURE: 2212 -4509.94 -113.071 -61.8546 -113.34 -4547.14 33.3849 -56.0416 28.5567 -4154.1 ENERGY: 2212 2570.0846 3607.1146 5565.6884 9.9889 -90417.2169 2151.2036 0.0000 0.0000 0.0000 -76513.1369 0.0000 -76513.1369 -76513.1369 0.0000 -4409.0532 -4403.7278 329585.6008 -4409.0532 -4403.7278 PRESSURE: 2213 -4515.06 -113.609 -58.226 -113.609 -4559.43 25.2453 -58.226 25.2453 -4177.76 GPRESSURE: 2213 -4505.58 -114.449 -61.6219 -114.743 -4543.86 30.4703 -55.9333 26.3794 -4160.11 ENERGY: 2213 2573.6545 3606.5407 5565.5459 9.9386 -90421.6682 2151.6077 0.0000 0.0000 0.0000 -76514.3808 0.0000 -76514.3808 -76514.3808 0.0000 -4417.4163 -4403.1809 329585.6008 -4417.4163 -4403.1809 PRESSURE: 2214 -4528.58 -119.324 -57.8629 -119.324 -4576.68 20.1509 -57.8629 20.1509 -4214.24 GPRESSURE: 2214 -4497.12 -117.664 -61.1541 -118.01 -4537.4 24.6656 -55.7148 22.0213 -4172.41 ENERGY: 2214 2585.5476 3606.6153 5565.3152 9.8841 -90430.8166 2153.0401 0.0000 0.0000 0.0000 -76510.4144 0.0000 -76510.4144 -76510.4144 0.0000 -4439.8339 -4402.3073 329585.6008 -4439.8339 -4402.3073 LINE MINIMIZER BRACKET: DX 0.000528565 0.00105713 DU -1.24392 3.96644 DUDX -4324.1 -333.304 7773.09 PRESSURE: 2215 -4516.11 -114.208 -58.1684 -114.208 -4560.81 24.7737 -58.1684 24.7737 -4181.11 GPRESSURE: 2215 -4504.75 -114.78 -61.5648 -115.08 -4543.21 29.9281 -55.9009 25.9815 -4161.35 ENERGY: 2215 2574.5580 3606.4748 5565.5196 9.9304 -90422.5901 2151.7126 0.0000 0.0000 0.0000 -76514.3948 0.0000 -76514.3948 -76514.3948 0.0000 -4419.3429 -4403.1051 329585.6008 -4419.3429 -4403.1051 LINE MINIMIZER BRACKET: DX 0.000105713 0.000951417 DU -0.0140095 3.98045 DUDX -333.304 469.474 7773.09 PRESSURE: 2216 -4515.68 -113.971 -58.1894 -113.971 -4560.25 24.9736 -58.1894 24.9736 -4179.78 GPRESSURE: 2216 -4505.07 -114.647 -61.585 -114.943 -4543.45 30.1555 -55.912 26.1534 -4160.85 ENERGY: 2216 2574.1982 3606.4985 5565.5298 9.9335 -90422.2191 2151.6707 0.0000 0.0000 0.0000 -76514.3884 0.0000 -76514.3884 -76514.3884 0.0000 -4418.5695 -4403.1217 329585.6008 -4418.5695 -4403.1217 LINE MINIMIZER BRACKET: DX 4.12207e-05 0.000951417 DU -0.00645892 3.98045 DUDX 156.138 469.474 7773.09 PRESSURE: 2217 -4516.11 -114.208 -58.1684 -114.208 -4560.81 24.7737 -58.1684 24.7737 -4181.11 GPRESSURE: 2217 -4504.75 -114.78 -61.5648 -115.08 -4543.21 29.9281 -55.9009 25.9815 -4161.35 ENERGY: 2217 2574.5580 3606.4748 5565.5196 9.9304 -90422.5901 2151.7126 0.0000 0.0000 0.0000 -76514.3948 0.0000 -76514.3948 -76514.3948 0.0000 -4419.3429 -4403.1051 329585.6008 -4419.3429 -4403.1051 LINE MINIMIZER REDUCING GRADIENT FROM 9434.45 TO 9.43445 PRESSURE: 2218 -4523.46 -115.709 -57.1345 -115.709 -4570.76 25.5905 -57.1345 25.5905 -4173.69 GPRESSURE: 2218 -4508.85 -114.455 -60.3167 -114.361 -4549.37 29.7312 -54.6819 27.1427 -4152.75 ENERGY: 2218 2575.6067 3605.7392 5565.3187 9.8472 -90426.5050 2152.2181 0.0000 0.0000 0.0000 -76517.7752 0.0000 -76517.7752 -76517.7752 0.0000 -4422.6381 -4403.6558 329585.6008 -4422.6381 -4403.6558 PRESSURE: 2219 -4533.01 -117.2 -56.1725 -117.2 -4583.09 26.4259 -56.1725 26.4259 -4168.62 GPRESSURE: 2219 -4513.04 -114.204 -59.0566 -113.708 -4555.69 29.596 -53.4614 28.3549 -4144.51 ENERGY: 2219 2578.5367 3605.4779 5565.1406 9.7821 -90430.5890 2152.9366 0.0000 0.0000 0.0000 -76518.7152 0.0000 -76518.7152 -76518.7152 0.0000 -4428.2382 -4404.4136 329585.6008 -4428.2382 -4404.4136 PRESSURE: 2220 -4558.79 -119.848 -54.5943 -119.848 -4615.12 28.0335 -54.5943 28.0335 -4164.71 GPRESSURE: 2220 -4521.87 -113.646 -56.7017 -112.318 -4568.99 29.3881 -51.1478 30.8242 -4128.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2590.0815 3606.3783 5564.8528 9.7062 -90439.1890 2155.0767 0.0000 0.0000 0.0000 -76513.0936 0.0000 -76513.0936 -76513.0936 0.0000 -4446.2081 -4406.3926 329585.6008 -4446.2081 -4406.3926 LINE MINIMIZER BRACKET: DX 0.000496641 0.000993282 DU -0.939943 5.62156 DUDX -4426.72 623.813 10904.4 PRESSURE: 2221 -4531.67 -117.043 -56.298 -117.043 -4581.41 26.3336 -56.298 26.3336 -4169.14 GPRESSURE: 2221 -4512.48 -114.257 -59.2233 -113.814 -4554.88 29.6222 -53.6247 28.2161 -4145.53 ENERGY: 2221 2578.0711 3605.4845 5565.1614 9.7892 -90430.0621 2152.8355 0.0000 0.0000 0.0000 -76518.7204 0.0000 -76518.7204 -76518.7204 0.0000 -4427.4058 -4404.2965 329585.6008 -4427.4058 -4404.2965 LINE MINIMIZER BRACKET: DX 0.000435083 6.15581e-05 DU -0.945141 0.00519862 DUDX -4426.72 -4.94658 623.813 LINE MINIMIZER REDUCING GRADIENT FROM 7196.59 TO 7.19659 PRESSURE: 2222 -4515.1 -118.25 -57.691 -118.25 -4571.71 31.1363 -57.691 31.1363 -4162.95 GPRESSURE: 2222 -4505.25 -116.244 -60.7548 -115.589 -4553.76 34.0731 -54.6619 33.1068 -4146.38 ENERGY: 2222 2574.0287 3605.0897 5565.0165 9.8053 -90429.0106 2153.2964 0.0000 0.0000 0.0000 -76521.7739 0.0000 -76521.7739 -76521.7739 0.0000 -4416.5869 -4401.7976 329585.6008 -4416.5869 -4401.7976 PRESSURE: 2223 -4500.14 -119.395 -59.1833 -119.395 -4563.93 35.7938 -59.1833 35.7938 -4158.43 GPRESSURE: 2223 -4498.09 -118.233 -62.3371 -117.356 -4552.91 38.4381 -55.7478 37.9181 -4147.41 ENERGY: 2223 2571.6959 3605.1607 5564.8917 9.8464 -90428.0483 2153.8987 0.0000 0.0000 0.0000 -76522.5549 0.0000 -76522.5549 -76522.5549 0.0000 -4407.5001 -4399.4718 329585.6008 -4407.5001 -4399.4718 PRESSURE: 2224 -4474.86 -121.671 -62.345 -121.671 -4553.87 44.8549 -62.345 44.8549 -4154.14 GPRESSURE: 2224 -4483.79 -122.391 -65.581 -121.02 -4551.83 47.0933 -57.9749 47.4625 -4149.67 ENERGY: 2224 2572.1598 3606.6984 5564.7020 10.0032 -90426.2245 2155.5691 0.0000 0.0000 0.0000 -76517.0919 0.0000 -76517.0919 -76517.0919 0.0000 -4394.2889 -4395.0955 329585.6008 -4394.2889 -4395.0955 LINE MINIMIZER BRACKET: DX 0.000579762 0.00115952 DU -0.780939 5.46301 DUDX -3249.65 709.322 8689.29 PRESSURE: 2225 -4502.62 -119.202 -58.94 -119.202 -4565.14 35.0344 -58.94 35.0344 -4159.11 GPRESSURE: 2225 -4499.33 -117.889 -62.0812 -117.051 -4553.05 37.7267 -55.5758 37.1268 -4147.24 ENERGY: 2225 2571.9763 3605.1153 5564.9118 9.8375 -90428.2179 2153.7843 0.0000 0.0000 0.0000 -76522.5927 0.0000 -76522.5927 -76522.5927 0.0000 -4408.9558 -4399.8740 329585.6008 -4408.9558 -4399.8740 LINE MINIMIZER BRACKET: DX 0.000479768 9.99937e-05 DU -0.818747 0.0378086 DUDX -3249.65 25.2323 709.322 PRESSURE: 2226 -4503.83 -119.108 -58.8317 -119.108 -4565.76 34.6527 -58.8317 34.6527 -4159.45 GPRESSURE: 2226 -4499.94 -117.723 -61.9672 -116.903 -4553.13 37.3684 -55.5015 36.7308 -4147.15 ENERGY: 2226 2572.1289 3605.0984 5564.9217 9.8335 -90428.3061 2153.7310 0.0000 0.0000 0.0000 -76522.5927 0.0000 -76522.5927 -76522.5927 0.0000 -4409.6795 -4400.0746 329585.6008 -4409.6795 -4400.0746 LINE MINIMIZER BRACKET: DX 0.000431792 4.79768e-05 DU -0.818759 1.1503e-05 DUDX -3249.65 -302.899 25.2323 LINE MINIMIZER REDUCING GRADIENT FROM 6443.78 TO 6.44378 PRESSURE: 2227 -4497.91 -121.057 -58.7253 -121.057 -4558.49 35.8224 -58.7253 35.8224 -4155.84 GPRESSURE: 2227 -4498.99 -121.212 -61.6231 -120.395 -4554.86 37.8265 -55.9132 37.2428 -4148.93 ENERGY: 2227 2568.9860 3605.9655 5564.8275 9.9446 -90429.7475 2154.3597 0.0000 0.0000 0.0000 -76525.6643 0.0000 -76525.6643 -76525.6643 0.0000 -4404.0818 -4400.9267 329585.6008 -4404.0818 -4400.9267 PRESSURE: 2228 -4493.25 -123.004 -58.7375 -123.004 -4552.71 36.9812 -58.7375 36.9812 -4153.77 GPRESSURE: 2228 -4497.99 -124.754 -61.3816 -123.926 -4556.68 38.3048 -56.4163 37.779 -4150.94 ENERGY: 2228 2567.1142 3607.2368 5564.7529 10.0776 -90431.2244 2155.1030 0.0000 0.0000 0.0000 -76526.9400 0.0000 -76526.9400 -76526.9400 0.0000 -4399.9099 -4401.8710 329585.6008 -4399.9099 -4401.8710 PRESSURE: 2229 -4488.19 -126.772 -58.8614 -126.772 -4545.76 39.2442 -58.8614 39.2442 -4153.67 GPRESSURE: 2229 -4496.31 -131.881 -60.9487 -130.999 -4560.69 39.3053 -57.4602 38.9037 -4155.19 ENERGY: 2229 2567.1811 3610.9914 5564.6623 10.4099 -90434.3367 2156.9645 0.0000 0.0000 0.0000 -76524.1276 0.0000 -76524.1276 -76524.1276 0.0000 -4395.8744 -4404.0626 329585.6008 -4395.8744 -4404.0626 LINE MINIMIZER BRACKET: DX 0.000614301 0.0012286 DU -1.27568 2.81237 DUDX -3560.22 -668.848 5155.3 PRESSURE: 2230 -4492.35 -123.434 -58.7388 -123.434 -4551.57 37.2243 -58.7388 37.2243 -4153.48 GPRESSURE: 2230 -4497.74 -125.556 -61.3203 -124.719 -4557.06 38.3976 -56.5237 37.8861 -4151.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2566.8670 3607.5803 5564.7387 10.1107 -90431.5385 2155.2877 0.0000 0.0000 0.0000 -76526.9541 0.0000 -76526.9541 -76526.9541 0.0000 -4399.1343 -4402.0674 329585.6008 -4399.1343 -4402.0674 LINE MINIMIZER BRACKET: DX 0.000138906 0.0010897 DU -0.014147 2.82652 DUDX -668.848 -13.3048 5155.3 PRESSURE: 2231 -4491.75 -123.807 -58.7527 -123.807 -4550.81 37.4203 -58.7527 37.4203 -4153.28 GPRESSURE: 2231 -4497.6 -126.218 -61.2841 -125.38 -4557.44 38.4781 -56.6223 37.9766 -4151.74 ENERGY: 2231 2566.7185 3607.8642 5564.7283 10.1375 -90431.8182 2155.4371 0.0000 0.0000 0.0000 -76526.9327 0.0000 -76526.9327 -76526.9327 0.0000 -4398.6143 -4402.2605 329585.6008 -4398.6143 -4402.2605 LINE MINIMIZER BRACKET: DX 0.000138906 0.00010897 DU -0.014147 0.0214334 DUDX -668.848 -13.3048 501.333 PRESSURE: 2232 -4492.29 -123.469 -58.7398 -123.469 -4551.5 37.2271 -58.7398 37.2271 -4153.46 GPRESSURE: 2232 -4497.72 -125.621 -61.3162 -124.783 -4557.11 38.3882 -56.5339 37.8791 -4151.44 ENERGY: 2232 2566.8503 3607.6081 5564.7377 10.1133 -90431.5688 2155.3025 0.0000 0.0000 0.0000 -76526.9569 0.0000 -76526.9569 -76526.9569 0.0000 -4399.0831 -4402.0893 329585.6008 -4399.0831 -4402.0893 LINE MINIMIZER BRACKET: DX 1.0897e-05 9.80726e-05 DU -0.0027631 0.0241965 DUDX -13.3048 38.0952 501.333 PRESSURE: 2233 -4492.29 -123.469 -58.7421 -123.469 -4551.5 37.2278 -58.7421 37.2278 -4153.46 GPRESSURE: 2233 -4497.72 -125.618 -61.3192 -124.78 -4557.1 38.3903 -56.5353 37.8808 -4151.43 ENERGY: 2233 2566.8520 3607.6053 5564.7378 10.1131 -90431.5633 2155.3010 0.0000 0.0000 0.0000 -76526.9542 0.0000 -76526.9542 -76526.9542 0.0000 -4399.0854 -4402.0842 329585.6008 -4399.0854 -4402.0842 LINE MINIMIZER BRACKET: DX 1.0897e-06 9.80726e-05 DU -0.00272237 0.0241965 DUDX 32.9526 38.0952 501.333 PRESSURE: 2234 -4492.29 -123.469 -58.7398 -123.469 -4551.5 37.2271 -58.7398 37.2271 -4153.46 GPRESSURE: 2234 -4497.72 -125.621 -61.3162 -124.783 -4557.11 38.3882 -56.5339 37.8791 -4151.44 ENERGY: 2234 2566.8503 3607.6081 5564.7377 10.1133 -90431.5688 2155.3025 0.0000 0.0000 0.0000 -76526.9569 0.0000 -76526.9569 -76526.9569 0.0000 -4399.0831 -4402.0893 329585.6008 -4399.0831 -4402.0893 LINE MINIMIZER REDUCING GRADIENT FROM 8117.83 TO 8.11783 PRESSURE: 2235 -4501.43 -121.942 -60.3506 -121.942 -4558.33 35.2454 -60.3506 35.2454 -4145.94 GPRESSURE: 2235 -4501.78 -124.822 -61.2421 -123.488 -4562.98 36.2088 -58.3849 36.6472 -4144.01 ENERGY: 2235 2568.4735 3609.7742 5564.5578 10.1614 -90439.2632 2156.1260 0.0000 0.0000 0.0000 -76530.1703 0.0000 -76530.1703 -76530.1703 0.0000 -4401.8994 -4402.9217 329585.6008 -4401.8994 -4402.9217 PRESSURE: 2236 -4512.38 -120.315 -62.0032 -120.315 -4566.96 33.2043 -62.0032 33.2043 -4140.25 GPRESSURE: 2236 -4505.94 -124.005 -61.1835 -122.151 -4568.84 34.0285 -60.2506 35.4121 -4136.77 ENERGY: 2236 2571.6972 3612.3932 5564.3965 10.2212 -90446.9918 2157.1117 0.0000 0.0000 0.0000 -76531.1720 0.0000 -76531.1720 -76531.1720 0.0000 -4406.5307 -4403.8498 329585.6008 -4406.5307 -4403.8498 PRESSURE: 2237 -4539.69 -117.19 -65.6159 -117.19 -4590.18 29.105 -65.6159 29.105 -4134.58 GPRESSURE: 2237 -4514.57 -122.748 -61.3118 -119.805 -4581.07 29.8209 -64.196 33.1184 -4122.97 ENERGY: 2237 2582.9828 3618.9870 5564.1303 10.3752 -90462.7919 2159.6149 0.0000 0.0000 0.0000 -76526.7018 0.0000 -76526.7018 -76526.7018 0.0000 -4421.4816 -4406.2039 329585.6008 -4421.4816 -4406.2039 LINE MINIMIZER BRACKET: DX 0.000528354 0.00105671 DU -1.00177 4.47028 DUDX -4032.37 83.1542 8441.54 PRESSURE: 2238 -4511.19 -120.475 -61.8426 -120.475 -4566.01 33.4278 -61.8426 33.4278 -4140.7 GPRESSURE: 2238 -4505.5 -124.081 -61.1954 -122.28 -4568.25 34.265 -60.0695 35.5505 -4137.46 ENERGY: 2238 2571.3026 3612.1109 5564.4118 10.2147 -90446.2001 2157.0055 0.0000 0.0000 0.0000 -76531.1546 0.0000 -76531.1546 -76531.1546 0.0000 -4405.9659 -4403.7332 329585.6008 -4405.9659 -4403.7332 LINE MINIMIZER BRACKET: DX 5.28354e-05 0.00105671 DU -0.0174412 4.47028 DUDX -329.966 83.1542 8441.54 PRESSURE: 2239 -4512.26 -120.337 -61.9895 -120.337 -4566.85 33.2284 -61.9895 33.2284 -4140.28 GPRESSURE: 2239 -4505.89 -124.018 -61.1875 -122.169 -4568.77 34.0539 -60.2351 35.4274 -4136.83 ENERGY: 2239 2571.6568 3612.3646 5564.3980 10.2205 -90446.9029 2157.1009 0.0000 0.0000 0.0000 -76531.1621 0.0000 -76531.1621 -76531.1621 0.0000 -4406.4621 -4403.8275 329585.6008 -4406.4621 -4403.8275 LINE MINIMIZER BRACKET: DX 5.31566e-06 0.00105671 DU -0.00999634 4.47028 DUDX 41.5593 83.1542 8441.54 PRESSURE: 2240 -4512.38 -120.315 -62.0032 -120.315 -4566.96 33.2043 -62.0032 33.2043 -4140.25 GPRESSURE: 2240 -4505.94 -124.005 -61.1835 -122.151 -4568.84 34.0285 -60.2506 35.4121 -4136.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2571.6972 3612.3932 5564.3965 10.2212 -90446.9918 2157.1117 0.0000 0.0000 0.0000 -76531.1720 0.0000 -76531.1720 -76531.1720 0.0000 -4406.5307 -4403.8498 329585.6008 -4406.5307 -4403.8498 LINE MINIMIZER REDUCING GRADIENT FROM 8939.42 TO 8.93942 PRESSURE: 2241 -4515.91 -123.455 -64.9631 -123.455 -4570.81 35.1476 -64.9631 35.1476 -4151.56 GPRESSURE: 2241 -4505.54 -126.851 -62.8617 -124.756 -4569.57 35.8948 -63.3045 38.0569 -4143.09 ENERGY: 2241 2572.5457 3614.7123 5564.1835 10.1770 -90454.3623 2158.0782 0.0000 0.0000 0.0000 -76534.6657 0.0000 -76534.6657 -76534.6657 0.0000 -4412.7588 -4406.0662 329585.6008 -4412.7588 -4406.0662 PRESSURE: 2242 -4521.14 -126.643 -67.9343 -126.643 -4576.8 37.1447 -67.9343 37.1447 -4164.85 GPRESSURE: 2242 -4504.94 -129.832 -64.5191 -127.488 -4570.42 37.8634 -66.3267 40.8163 -4149.55 ENERGY: 2242 2574.9224 3617.4096 5563.9918 10.1567 -90461.7587 2159.2403 0.0000 0.0000 0.0000 -76536.0379 0.0000 -76536.0379 -76536.0379 0.0000 -4420.9307 -4408.3033 329585.6008 -4420.9307 -4408.3033 PRESSURE: 2243 -4537.43 -132.912 -74.0555 -132.912 -4595.3 40.907 -74.0555 40.907 -4197.43 GPRESSURE: 2243 -4503.81 -135.916 -67.9636 -133.037 -4572.63 41.7208 -72.4648 46.2591 -4162.92 ENERGY: 2243 2584.3031 3623.9386 5563.6733 10.1883 -90476.9028 2162.2010 0.0000 0.0000 0.0000 -76532.5986 0.0000 -76532.5986 -76532.5986 0.0000 -4443.3873 -4413.1205 329585.6008 -4443.3873 -4413.1205 LINE MINIMIZER BRACKET: DX 0.000501445 0.00100289 DU -1.37216 3.43931 DUDX -4853.6 -728.589 7683.18 PRESSURE: 2244 -4522.45 -127.296 -68.5532 -127.296 -4578.25 37.48 -68.5532 37.48 -4167.81 GPRESSURE: 2244 -4504.85 -130.452 -64.8743 -128.06 -4570.61 38.1982 -66.9525 41.3112 -4150.91 ENERGY: 2244 2575.5820 3617.9944 5563.9561 10.1555 -90463.2729 2159.4972 0.0000 0.0000 0.0000 -76536.0877 0.0000 -76536.0877 -76536.0877 0.0000 -4422.8346 -4408.7904 329585.6008 -4422.8346 -4408.7904 LINE MINIMIZER BRACKET: DX 0.000100289 0.0009026 DU -0.0498031 3.48911 DUDX -728.589 102.524 7683.18 PRESSURE: 2245 -4522.3 -127.227 -68.4885 -127.227 -4578.11 37.4422 -68.4885 37.4422 -4167.51 GPRESSURE: 2245 -4504.85 -130.386 -64.837 -128 -4570.6 38.1595 -66.8872 41.2578 -4150.78 ENERGY: 2245 2575.5132 3617.9352 5563.9596 10.1556 -90463.1231 2159.4712 0.0000 0.0000 0.0000 -76536.0882 0.0000 -76536.0882 -76536.0882 0.0000 -4422.6427 -4408.7443 329585.6008 -4422.6427 -4408.7443 LINE MINIMIZER BRACKET: DX 9.026e-05 1.00289e-05 DU -0.0503374 0.00053423 DUDX -728.589 19.4559 102.524 PRESSURE: 2246 -4522.18 -127.168 -68.4282 -127.168 -4577.99 37.4047 -68.4282 37.4047 -4167.24 GPRESSURE: 2246 -4504.86 -130.33 -64.8009 -127.948 -4570.59 38.1219 -66.8261 41.2067 -4150.66 ENERGY: 2246 2575.4519 3617.8821 5563.9628 10.1557 -90462.9885 2159.4478 0.0000 0.0000 0.0000 -76536.0883 0.0000 -76536.0883 -76536.0883 0.0000 -4422.4710 -4408.7026 329585.6008 -4422.4710 -4408.7026 LINE MINIMIZER BRACKET: DX 8.1234e-05 9.026e-06 DU -0.0503819 4.45505e-05 DUDX -728.589 -55.324 19.4559 LINE MINIMIZER REDUCING GRADIENT FROM 8653.7 TO 8.6537 PRESSURE: 2247 -4510.45 -127.238 -65.9159 -127.238 -4570.95 37.4896 -65.9159 37.4896 -4156.43 GPRESSURE: 2247 -4501.16 -129.123 -63.1776 -127.329 -4571.76 37.611 -64.7623 40.2606 -4147.91 ENERGY: 2247 2571.8286 3617.2976 5563.8289 10.0495 -90462.3295 2159.8502 0.0000 0.0000 0.0000 -76539.4747 0.0000 -76539.4747 -76539.4747 0.0000 -4412.6078 -4406.9413 329585.6008 -4412.6078 -4406.9413 PRESSURE: 2248 -4500.42 -127.336 -63.2937 -127.336 -4565.91 37.3373 -63.2937 37.3373 -4147.33 GPRESSURE: 2248 -4497.37 -128.034 -61.4031 -126.806 -4573 36.894 -62.5246 39.1139 -4145.11 ENERGY: 2248 2569.7995 3617.1273 5563.7161 9.9699 -90461.6404 2160.4447 0.0000 0.0000 0.0000 -76540.5829 0.0000 -76540.5829 -76540.5829 0.0000 -4404.5541 -4405.1620 329585.6008 -4404.5541 -4405.1620 PRESSURE: 2249 -4486.04 -127.336 -58.3236 -127.336 -4561.96 37.0776 -58.3236 37.0776 -4135.27 GPRESSURE: 2249 -4490.11 -125.921 -58.0269 -125.775 -4575.81 35.6173 -58.1942 36.9984 -4140.33 ENERGY: 2249 2570.5186 3618.0313 5563.5544 9.8905 -90460.6682 2162.2500 0.0000 0.0000 0.0000 -76536.4234 0.0000 -76536.4234 -76536.4234 0.0000 -4394.4226 -4402.0827 329585.6008 -4394.4226 -4402.0827 LINE MINIMIZER BRACKET: DX 0.000510583 0.00102117 DU -1.10824 4.15956 DUDX -4404.28 -140.123 8463.67 PRESSURE: 2250 -4498.65 -127.322 -62.7601 -127.322 -4565.16 37.3274 -62.7601 37.3274 -4145.82 GPRESSURE: 2250 -4496.64 -127.793 -61.0336 -126.675 -4573.28 36.7759 -62.0629 38.9117 -4144.64 TIMING: 2250 CPU: 326.993, 0.140857/step Wall: 326.993, 0.140857/step, 0.068472 hours remaining, 2579.269531 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 2569.5848 3617.1430 5563.6960 9.9572 -90461.5425 2160.5875 0.0000 0.0000 0.0000 -76540.5740 0.0000 -76540.5740 -76540.5740 0.0000 -4403.2104 -4404.8530 329585.6008 -4403.2104 -4404.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 0.000510583 0.000102117 DU -1.10824 0.00894008 DUDX -4404.28 -140.123 715.413 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 0.005 seconds, 2580.762 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4499.87 -127.326 -63.1235 -127.326 -4565.67 37.3244 -63.1235 37.3244 -4146.83 GPRESSURE: 2251 -4497.15 -127.954 -61.2841 -126.76 -4573.09 36.848 -62.3755 39.0412 -4144.94 ENERGY: 2251 2569.7266 3617.1304 5563.7098 9.9659 -90461.6046 2160.4878 0.0000 0.0000 0.0000 -76540.5841 0.0000 -76540.5841 -76540.5841 0.0000 -4404.1260 -4405.0601 329585.6008 -4404.1260 -4405.0601 LINE MINIMIZER BRACKET: DX 3.14244e-05 7.06921e-05 DU -0.0011591 0.0100992 DUDX -140.123 123.01 715.413 PRESSURE: 2252 -4500.09 -127.336 -63.1812 -127.336 -4565.76 37.3322 -63.1812 37.3322 -4147.03 GPRESSURE: 2252 -4497.24 -127.99 -61.3218 -126.784 -4573.06 36.8684 -62.4255 39.0722 -4145.01 ENERGY: 2252 2569.7540 3617.1290 5563.7122 9.9674 -90461.6210 2160.4711 0.0000 0.0000 0.0000 -76540.5873 0.0000 -76540.5873 -76540.5873 0.0000 -4404.2930 -4405.1023 329585.6008 -4404.2930 -4405.1023 LINE MINIMIZER BRACKET: DX 1.93368e-05 1.20877e-05 DU -0.00438412 0.00322501 DUDX -140.123 21.7516 123.01 PRESSURE: 2253 -4500.12 -127.336 -63.1966 -127.336 -4565.78 37.3341 -63.1966 37.3341 -4147.06 GPRESSURE: 2253 -4497.25 -127.995 -61.3344 -126.786 -4573.05 36.8722 -62.4397 39.0782 -4145.02 ENERGY: 2253 2569.7584 3617.1288 5563.7126 9.9677 -90461.6224 2160.4684 0.0000 0.0000 0.0000 -76540.5864 0.0000 -76540.5864 -76540.5864 0.0000 -4404.3182 -4405.1076 329585.6008 -4404.3182 -4405.1076 LINE MINIMIZER BRACKET: DX 1.93368e-06 1.20877e-05 DU -0.000907402 0.00322501 DUDX 5.51883 21.7516 123.01 PRESSURE: 2254 -4500.09 -127.336 -63.1812 -127.336 -4565.76 37.3322 -63.1812 37.3322 -4147.03 GPRESSURE: 2254 -4497.24 -127.99 -61.3218 -126.784 -4573.06 36.8684 -62.4255 39.0722 -4145.01 ENERGY: 2254 2569.7540 3617.1290 5563.7122 9.9674 -90461.6210 2160.4711 0.0000 0.0000 0.0000 -76540.5873 0.0000 -76540.5873 -76540.5873 0.0000 -4404.2930 -4405.1023 329585.6008 -4404.2930 -4405.1023 LINE MINIMIZER REDUCING GRADIENT FROM 7368.13 TO 7.36813 PRESSURE: 2255 -4489.11 -126.57 -62.9544 -126.57 -4552.06 37.4073 -62.9544 37.4073 -4123.39 GPRESSURE: 2255 -4495.25 -126.376 -61.6834 -124.858 -4566.99 37.0664 -62.0697 39.3958 -4133.48 ENERGY: 2255 2567.1732 3614.2229 5563.5692 9.8559 -90459.4965 2160.9473 0.0000 0.0000 0.0000 -76543.7279 0.0000 -76543.7279 -76543.7279 0.0000 -4388.1874 -4398.5753 329585.6008 -4388.1874 -4398.5753 PRESSURE: 2256 -4479.56 -125.87 -62.7742 -125.87 -4540 37.3525 -62.7742 37.3525 -4101.5 GPRESSURE: 2256 -4493.18 -124.891 -62.0743 -123.053 -4560.92 37.1408 -61.7225 39.5984 -4122.25 ENERGY: 2256 2566.0061 3611.7048 5563.4433 9.7632 -90457.3899 2161.5720 0.0000 0.0000 0.0000 -76544.9005 0.0000 -76544.9005 -76544.9005 0.0000 -4373.6868 -4392.1143 329585.6008 -4373.6868 -4392.1143 PRESSURE: 2257 -4464.98 -124.596 -62.4597 -124.596 -4521.06 37.3871 -62.4597 37.3871 -4062.05 GPRESSURE: 2257 -4489 -122.237 -62.8417 -119.766 -4549.02 37.4689 -60.9766 40.2021 -4099.72 ENERGY: 2257 2567.9031 3607.8336 5563.2428 9.6346 -90453.1353 2163.2952 0.0000 0.0000 0.0000 -76541.2260 0.0000 -76541.2260 -76541.2260 0.0000 -4349.3646 -4379.2500 329585.6008 -4349.3646 -4379.2500 LINE MINIMIZER BRACKET: DX 0.000545655 0.00109131 DU -1.17256 3.67446 DUDX -3836.76 -299.643 6818.81 PRESSURE: 2258 -4477.79 -125.701 -62.7521 -125.701 -4537.79 37.3358 -62.7521 37.3358 -4097.24 GPRESSURE: 2258 -4492.73 -124.571 -62.1646 -122.672 -4559.71 37.1557 -61.6628 39.636 -4119.94 ENERGY: 2258 2565.9420 3611.2477 5563.4202 9.7469 -90456.9365 2161.7154 0.0000 0.0000 0.0000 -76544.8643 0.0000 -76544.8643 -76544.8643 0.0000 -4370.9386 -4390.7904 329585.6008 -4370.9386 -4390.7904 LINE MINIMIZER BRACKET: DX 0.000545655 0.000109131 DU -1.17256 0.036168 DUDX -3836.76 -299.643 409.031 PRESSURE: 2259 -4479.17 -125.813 -62.7734 -125.813 -4539.47 37.3418 -62.7734 37.3418 -4100.5 GPRESSURE: 2259 -4493.11 -124.797 -62.0997 -122.946 -4560.63 37.1362 -61.7126 39.6013 -4121.72 ENERGY: 2259 2565.9858 3611.5948 5563.4378 9.7593 -90457.2973 2161.6055 0.0000 0.0000 0.0000 -76544.9142 0.0000 -76544.9142 -76544.9142 0.0000 -4373.0463 -4391.8180 329585.6008 -4373.0463 -4391.8180 LINE MINIMIZER BRACKET: DX 2.5909e-05 8.32219e-05 DU -0.0136907 0.0498587 DUDX -299.643 -131.367 409.031 PRESSURE: 2260 -4479.03 -125.8 -62.7708 -125.8 -4539.31 37.3501 -62.7708 37.3501 -4100.15 GPRESSURE: 2260 -4493.07 -124.771 -62.1059 -122.917 -4560.55 37.1468 -61.7076 39.6138 -4121.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2565.9799 3611.5597 5563.4360 9.7580 -90457.2581 2161.6163 0.0000 0.0000 0.0000 -76544.9082 0.0000 -76544.9082 -76544.9082 0.0000 -4372.8303 -4391.7118 329585.6008 -4372.8303 -4391.7118 LINE MINIMIZER BRACKET: DX 2.5909e-05 8.32219e-06 DU -0.0136907 0.00601792 DUDX -299.643 -131.367 -77.3536 PRESSURE: 2261 -4479.17 -125.813 -62.7734 -125.813 -4539.47 37.3418 -62.7734 37.3418 -4100.5 GPRESSURE: 2261 -4493.11 -124.797 -62.0997 -122.946 -4560.63 37.1362 -61.7126 39.6013 -4121.72 ENERGY: 2261 2565.9858 3611.5948 5563.4378 9.7593 -90457.2973 2161.6055 0.0000 0.0000 0.0000 -76544.9142 0.0000 -76544.9142 -76544.9142 0.0000 -4373.0463 -4391.8180 329585.6008 -4373.0463 -4391.8180 LINE MINIMIZER REDUCING GRADIENT FROM 8593.47 TO 8.59347 PRESSURE: 2262 -4488.26 -127.296 -64.7348 -127.296 -4550.15 41.6286 -64.7348 41.6286 -4118.48 GPRESSURE: 2262 -4495.98 -126.296 -63.7278 -123.642 -4562.13 41.9268 -62.927 45.0809 -4132.12 ENERGY: 2262 2567.5658 3610.0254 5563.2610 9.7567 -90461.3208 2162.6869 0.0000 0.0000 0.0000 -76548.0251 0.0000 -76548.0251 -76548.0251 0.0000 -4385.6288 -4396.7427 329585.6008 -4385.6288 -4396.7427 PRESSURE: 2263 -4499.19 -128.72 -66.711 -128.72 -4562.84 45.9048 -66.711 45.9048 -4138.44 GPRESSURE: 2263 -4498.98 -127.793 -65.3442 -124.332 -4563.81 46.7253 -64.1218 50.562 -4142.82 ENERGY: 2263 2570.8319 3608.9395 5563.1101 9.7842 -90465.4591 2163.9321 0.0000 0.0000 0.0000 -76548.8612 0.0000 -76548.8612 -76548.8612 0.0000 -4400.1564 -4401.8672 329585.6008 -4400.1564 -4401.8672 PRESSURE: 2264 -4526.42 -131.665 -70.7611 -131.665 -4594.01 54.3806 -70.7611 54.3806 -4184.37 GPRESSURE: 2264 -4505.2 -131.054 -68.6431 -125.975 -4567.37 56.3144 -66.5315 61.4902 -4165.21 ENERGY: 2264 2582.4640 3608.2212 5562.8858 9.9303 -90473.9983 2166.9469 0.0000 0.0000 0.0000 -76543.5501 0.0000 -76543.5501 -76543.5501 0.0000 -4434.9300 -4412.5934 329585.6008 -4434.9300 -4412.5934 LINE MINIMIZER BRACKET: DX 0.000505061 0.00101012 DU -0.836092 5.31116 DUDX -4013.43 602.447 9966.8 PRESSURE: 2265 -4497.6 -128.543 -66.4426 -128.543 -4561.03 45.356 -66.4426 45.356 -4135.67 GPRESSURE: 2265 -4498.55 -127.602 -65.1249 -124.25 -4563.58 46.1046 -63.9581 49.8513 -4141.38 ENERGY: 2265 2570.2984 3609.0564 5563.1287 9.7788 -90464.8958 2163.7562 0.0000 0.0000 0.0000 -76548.8773 0.0000 -76548.8773 -76548.8773 0.0000 -4398.1007 -4401.1665 329585.6008 -4398.1007 -4401.1665 LINE MINIMIZER BRACKET: DX 0.000437681 6.73803e-05 DU -0.852106 0.0160142 DUDX -4013.43 -15.6318 602.447 PRESSURE: 2266 -4497.77 -128.556 -66.4627 -128.556 -4561.23 45.4077 -66.4627 45.4077 -4135.95 GPRESSURE: 2266 -4498.59 -127.617 -65.1404 -124.254 -4563.61 46.1641 -63.9678 49.9191 -4141.53 ENERGY: 2266 2570.3504 3609.0443 5563.1269 9.7793 -90464.9589 2163.7737 0.0000 0.0000 0.0000 -76548.8844 0.0000 -76548.8844 -76548.8844 0.0000 -4398.3126 -4401.2442 329585.6008 -4398.3126 -4401.2442 LINE MINIMIZER BRACKET: DX 6.73803e-06 6.06423e-05 DU -0.00710516 0.0231193 DUDX -15.6318 46.1689 602.447 PRESSURE: 2267 -4497.75 -128.554 -66.4616 -128.554 -4561.21 45.4002 -66.4616 45.4002 -4135.92 GPRESSURE: 2267 -4498.59 -127.614 -65.1398 -124.252 -4563.61 46.156 -63.9677 49.9099 -4141.51 ENERGY: 2267 2570.3452 3609.0455 5563.1270 9.7793 -90464.9523 2163.7719 0.0000 0.0000 0.0000 -76548.8834 0.0000 -76548.8834 -76548.8834 0.0000 -4398.2912 -4401.2362 329585.6008 -4398.2912 -4401.2362 LINE MINIMIZER BRACKET: DX 6.73803e-07 6.06423e-05 DU -0.000942671 0.0231193 DUDX 40.0111 46.1689 602.447 PRESSURE: 2268 -4497.77 -128.556 -66.4627 -128.556 -4561.23 45.4077 -66.4627 45.4077 -4135.95 GPRESSURE: 2268 -4498.59 -127.617 -65.1404 -124.254 -4563.61 46.1641 -63.9678 49.9191 -4141.53 ENERGY: 2268 2570.3504 3609.0443 5563.1269 9.7793 -90464.9589 2163.7737 0.0000 0.0000 0.0000 -76548.8844 0.0000 -76548.8844 -76548.8844 0.0000 -4398.3126 -4401.2442 329585.6008 -4398.3126 -4401.2442 LINE MINIMIZER REDUCING GRADIENT FROM 7476.07 TO 7.47607 PRESSURE: 2269 -4514.29 -130.705 -65.8773 -130.705 -4578.49 46.4605 -65.8773 46.4605 -4150.2 GPRESSURE: 2269 -4500.56 -129.793 -65.2971 -126.758 -4565.44 47.0718 -63.456 50.4006 -4141.3 ENERGY: 2269 2574.3254 3608.2775 5562.9552 9.8296 -90471.9832 2164.6107 0.0000 0.0000 0.0000 -76551.9848 0.0000 -76551.9848 -76551.9848 0.0000 -4414.3264 -4402.4344 329585.6008 -4414.3264 -4402.4344 PRESSURE: 2270 -4532.51 -132.777 -65.481 -132.777 -4597.61 47.4623 -65.481 47.4623 -4166.04 GPRESSURE: 2270 -4502.63 -131.943 -65.6188 -129.228 -4567.46 47.9231 -63.0853 50.822 -4141.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2579.5045 3607.9065 5562.8038 9.9040 -90479.1217 2165.5994 0.0000 0.0000 0.0000 -76553.4035 0.0000 -76553.4035 -76553.4035 0.0000 -4432.0532 -4403.7568 329585.6008 -4432.0532 -4403.7568 PRESSURE: 2271 -4573.51 -136.856 -64.7909 -136.856 -4640.59 49.5346 -64.7909 49.5346 -4202.21 GPRESSURE: 2271 -4506.59 -136.318 -66.2913 -134.22 -4571.25 49.7185 -62.3476 51.7357 -4141 ENERGY: 2271 2593.5107 3608.3529 5562.5619 10.1249 -90493.2923 2168.0563 0.0000 0.0000 0.0000 -76550.6855 0.0000 -76550.6855 -76550.6855 0.0000 -4472.1045 -4406.2774 329585.6008 -4472.1045 -4406.2774 LINE MINIMIZER BRACKET: DX 0.00053196 0.00106392 DU -1.41863 2.71799 DUDX -4219.46 -937.04 5729.47 PRESSURE: 2272 -4537.65 -133.326 -65.3554 -133.326 -4602.94 47.7407 -65.3554 47.7407 -4170.62 GPRESSURE: 2272 -4503.17 -132.521 -65.6809 -129.89 -4567.91 48.1607 -62.9608 50.9448 -4141.23 ENERGY: 2272 2581.1004 3607.8743 5562.7667 9.9280 -90481.0294 2165.8913 0.0000 0.0000 0.0000 -76553.4687 0.0000 -76553.4687 -76553.4687 0.0000 -4437.0690 -4404.1044 329585.6008 -4437.0690 -4404.1044 LINE MINIMIZER BRACKET: DX 0.000142757 0.000921163 DU -0.0652005 2.78319 DUDX -937.04 -50.876 5729.47 PRESSURE: 2273 -4540.99 -133.692 -65.2684 -133.692 -4606.52 47.9304 -65.2684 47.9304 -4173.57 GPRESSURE: 2273 -4503.49 -132.907 -65.7162 -130.332 -4568.29 48.3269 -62.876 51.0324 -4141.2 ENERGY: 2273 2582.1766 3607.8687 5562.7435 9.9445 -90482.2565 2166.0857 0.0000 0.0000 0.0000 -76553.4375 0.0000 -76553.4375 -76553.4375 0.0000 -4440.3614 -4404.3229 329585.6008 -4440.3614 -4404.3229 LINE MINIMIZER BRACKET: DX 0.000142757 9.21163e-05 DU -0.0652005 0.0311271 DUDX -937.04 -50.876 522.424 PRESSURE: 2274 -4537.98 -133.365 -65.3456 -133.365 -4603.26 47.766 -65.3456 47.766 -4170.9 GPRESSURE: 2274 -4503.2 -132.561 -65.6836 -129.937 -4567.92 48.1836 -62.9511 50.9603 -4141.21 ENERGY: 2274 2581.2064 3607.8732 5562.7643 9.9296 -90481.1376 2165.9105 0.0000 0.0000 0.0000 -76553.4535 0.0000 -76553.4535 -76553.4535 0.0000 -4437.3792 -4404.1095 329585.6008 -4437.3792 -4404.1095 LINE MINIMIZER BRACKET: DX 0.000142757 9.21163e-06 DU -0.0652005 0.015135 DUDX -937.04 -50.876 6.40871 LINE MINIMIZER REDUCING GRADIENT FROM 7257.26 TO 7.25726 PRESSURE: 2275 -4534.8 -132.315 -65.9618 -132.315 -4597.7 47.965 -65.9618 47.965 -4158.31 GPRESSURE: 2275 -4504.04 -131.421 -67.9689 -128.758 -4567.06 48.1632 -64.8579 50.3241 -4131.71 ENERGY: 2275 2579.2543 3606.1333 5562.5956 9.9646 -90481.0178 2166.6922 0.0000 0.0000 0.0000 -76556.3779 0.0000 -76556.3779 -76556.3779 0.0000 -4430.2709 -4400.9361 329585.6008 -4430.2709 -4400.9361 PRESSURE: 2276 -4533.44 -131.238 -66.7188 -131.238 -4593.6 48.299 -66.7188 48.299 -4147.32 GPRESSURE: 2276 -4505.18 -130.31 -70.359 -127.598 -4566.06 48.2858 -66.862 49.8274 -4122.42 ENERGY: 2276 2578.6012 3604.7056 5562.4459 10.0237 -90480.9649 2167.6227 0.0000 0.0000 0.0000 -76557.5659 0.0000 -76557.5659 -76557.5659 0.0000 -4424.7842 -4397.8899 329585.6008 -4424.7842 -4397.8899 PRESSURE: 2277 -4535.84 -129.107 -68.3437 -129.107 -4590.57 48.9143 -68.3437 48.9143 -4129.99 GPRESSURE: 2277 -4508.08 -128.245 -75.1837 -125.439 -4564.44 48.4951 -70.8759 48.7609 -4104.32 ENERGY: 2277 2581.1936 3602.7877 5562.2031 10.2141 -90481.1789 2169.9493 0.0000 0.0000 0.0000 -76554.8310 0.0000 -76554.8310 -76554.8310 0.0000 -4418.8025 -4392.2829 329585.6008 -4418.8025 -4392.2829 LINE MINIMIZER BRACKET: DX 0.000535549 0.0010711 DU -1.18796 2.73488 DUDX -3975.72 -685.893 5938.49 PRESSURE: 2278 -4533.34 -131.016 -66.8651 -131.016 -4592.93 48.3456 -66.8651 48.3456 -4145.17 GPRESSURE: 2278 -4505.42 -130.086 -70.8479 -127.365 -4565.85 48.2874 -67.2691 49.6956 -4120.45 ENERGY: 2278 2578.6295 3604.4433 5562.4166 10.0394 -90480.9484 2167.8393 0.0000 0.0000 0.0000 -76557.5804 0.0000 -76557.5804 -76557.5804 0.0000 -4423.8137 -4397.2419 329585.6008 -4423.8137 -4397.2419 LINE MINIMIZER BRACKET: DX 0.0001134 0.000957698 DU -0.0144712 2.74935 DUDX -685.893 12.064 5938.49 PRESSURE: 2279 -4533.33 -131.032 -66.8485 -131.032 -4592.99 48.3379 -66.8485 48.3379 -4145.39 GPRESSURE: 2279 -4505.38 -130.102 -70.7973 -127.382 -4565.86 48.2837 -67.2269 49.7057 -4120.67 ENERGY: 2279 2578.6240 3604.4689 5562.4195 10.0378 -90480.9462 2167.8174 0.0000 0.0000 0.0000 -76557.5787 0.0000 -76557.5787 -76557.5787 0.0000 -4423.9032 -4397.3020 329585.6008 -4423.9032 -4397.3020 LINE MINIMIZER BRACKET: DX 1.134e-05 0.000957698 DU -0.00162266 2.74935 DUDX -57.7188 12.064 5938.49 PRESSURE: 2280 -4533.34 -131.019 -66.8635 -131.019 -4592.94 48.3433 -66.8635 48.3433 -4145.19 GPRESSURE: 2280 -4505.42 -130.089 -70.8429 -127.368 -4565.85 48.2855 -67.2652 49.6951 -4120.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2578.6289 3604.4459 5562.4169 10.0392 -90480.9488 2167.8371 0.0000 0.0000 0.0000 -76557.5808 0.0000 -76557.5808 -76557.5808 0.0000 -4423.8233 -4397.2487 329585.6008 -4423.8233 -4397.2487 LINE MINIMIZER BRACKET: DX 1.0206e-05 1.134e-06 DU -0.00208243 0.000459773 DUDX -57.7188 5.08015 12.064 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9033.39 TO 9.03339 PRESSURE: 2281 -4401.06 -130.731 -67.5672 -130.731 -4550.68 40.9599 -67.5672 40.9599 -4280.51 GPRESSURE: 2281 -4457.87 -133.151 -58.245 -128.874 -4610.33 49.0795 -55.1989 53.2831 -4321.37 ENERGY: 2281 2639.3442 3625.5941 5562.8241 10.1536 -90465.9129 2166.5734 0.0000 0.0000 0.0000 -76461.4234 0.0000 -76461.4234 -76461.4234 0.0000 -4410.7478 -4463.1877 329585.6008 -4410.7478 -4463.1877 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 96.1574 DUDX -9033.39 -9033.39 55975.9 PRESSURE: 2282 -4512.34 -130.657 -66.9096 -130.657 -4585.35 47.1117 -66.9096 47.1117 -4161.29 GPRESSURE: 2282 -4496.85 -130.15 -69.0651 -127.203 -4570.9 48.1548 -65.5581 49.9494 -4146.32 ENERGY: 2282 2573.8034 3604.9774 5562.4327 9.9933 -90478.8559 2167.4924 0.0000 0.0000 0.0000 -76560.1567 0.0000 -76560.1567 -76560.1567 0.0000 -4419.6603 -4404.6897 329585.6008 -4419.6603 -4404.6897 LINE MINIMIZER BRACKET: DX 0.00056908 0.00352692 DU -2.57585 98.7332 DUDX -9033.39 6.23195 55975.9 LINE MINIMIZER REDUCING GRADIENT FROM 5363.69 TO 5.36369 PRESSURE: 2283 -4500.86 -130.17 -67.2432 -130.17 -4569.32 45.1512 -67.2432 45.1512 -4142.87 GPRESSURE: 2283 -4496.23 -130.22 -68.5315 -127.875 -4567.78 47.1035 -64.7428 48.518 -4140.98 ENERGY: 2283 2570.9625 3606.2033 5562.4178 9.9208 -90479.1180 2166.8046 0.0000 0.0000 0.0000 -76562.8091 0.0000 -76562.8091 -76562.8091 0.0000 -4404.3486 -4401.6619 329585.6008 -4404.3486 -4401.6619 PRESSURE: 2284 -4489.68 -129.672 -67.5689 -129.672 -4553.58 43.2034 -67.5689 43.2034 -4124.72 GPRESSURE: 2284 -4495.67 -130.284 -67.9825 -128.541 -4564.72 46.0715 -63.9154 47.1081 -4135.71 ENERGY: 2284 2568.9276 3607.8130 5562.4169 9.8744 -90479.3811 2166.1677 0.0000 0.0000 0.0000 -76564.1815 0.0000 -76564.1815 -76564.1815 0.0000 -4389.3241 -4398.6992 329585.6008 -4389.3241 -4398.6992 PRESSURE: 2285 -4468.21 -128.782 -68.2062 -128.782 -4523.08 39.299 -68.2062 39.299 -4089.26 GPRESSURE: 2285 -4494.72 -130.525 -66.8532 -129.979 -4558.9 44.0272 -62.2267 44.3079 -4125.4 ENERGY: 2285 2567.2736 3612.1845 5562.4577 9.8593 -90479.9478 2165.0447 0.0000 0.0000 0.0000 -76563.1280 0.0000 -76563.1280 -76563.1280 0.0000 -4360.1820 -4393.0070 329585.6008 -4360.1820 -4393.0070 LINE MINIMIZER BRACKET: DX 0.000613967 0.00122793 DU -1.37247 1.05355 DUDX -3279.8 -1197.54 2962.26 PRESSURE: 2286 -4483.31 -129.407 -67.7495 -129.407 -4544.59 42.0478 -67.7495 42.0478 -4114.26 GPRESSURE: 2286 -4495.38 -130.348 -67.6528 -128.952 -4563.02 45.4533 -63.4204 46.271 -4132.67 ENERGY: 2286 2568.1135 3608.9278 5562.4230 9.8593 -90479.5513 2165.8198 0.0000 0.0000 0.0000 -76564.4079 0.0000 -76564.4079 -76564.4079 0.0000 -4380.7228 -4397.0214 329585.6008 -4380.7228 -4397.0214 LINE MINIMIZER BRACKET: DX 0.000357694 0.00087024 DU -0.226334 1.27988 DUDX -1197.54 14.8709 2962.26 PRESSURE: 2287 -4483.94 -129.434 -67.7259 -129.434 -4545.49 42.1621 -67.7259 42.1621 -4115.31 GPRESSURE: 2287 -4495.4 -130.342 -67.6802 -128.911 -4563.19 45.514 -63.4643 46.3529 -4132.98 ENERGY: 2287 2568.1826 3608.8105 5562.4222 9.8604 -90479.5364 2165.8538 0.0000 0.0000 0.0000 -76564.4069 0.0000 -76564.4069 -76564.4069 0.0000 -4381.5810 -4397.1910 329585.6008 -4381.5810 -4397.1910 LINE MINIMIZER BRACKET: DX 3.57694e-05 0.00087024 DU -0.000997763 1.27988 DUDX -106.346 14.8709 2962.26 PRESSURE: 2288 -4483.42 -129.412 -67.7462 -129.412 -4544.75 42.0677 -67.7462 42.0677 -4114.45 GPRESSURE: 2288 -4495.38 -130.347 -67.6585 -128.944 -4563.05 45.4637 -63.4289 46.2852 -4132.72 ENERGY: 2288 2568.1254 3608.9073 5562.4229 9.8595 -90479.5486 2165.8257 0.0000 0.0000 0.0000 -76564.4079 0.0000 -76564.4079 -76564.4079 0.0000 -4380.8717 -4397.0506 329585.6008 -4380.8717 -4397.0506 LINE MINIMIZER BRACKET: DX 2.95503e-05 6.2191e-06 DU -0.00100402 6.25775e-06 DUDX -106.346 -6.20338 14.8709 LINE MINIMIZER REDUCING GRADIENT FROM 8643.87 TO 8.64387 PRESSURE: 2289 -4481.93 -126.967 -65.7812 -126.967 -4545.65 40.7946 -65.7812 40.7946 -4115.5 GPRESSURE: 2289 -4494.06 -128.335 -65.916 -127.551 -4565.56 43.6645 -62.1454 44.2754 -4132 ENERGY: 2289 2568.0689 3611.6742 5562.4095 9.8569 -90484.6461 2165.2654 0.0000 0.0000 0.0000 -76567.3712 0.0000 -76567.3712 -76567.3712 0.0000 -4381.0257 -4397.2063 329585.6008 -4381.0257 -4397.2063 PRESSURE: 2290 -4480.79 -124.588 -63.7983 -124.588 -4546.9 39.5064 -63.7983 39.5064 -4116.87 GPRESSURE: 2290 -4492.8 -126.398 -64.1557 -126.232 -4568.13 41.8679 -60.8453 42.2697 -4131.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2568.7995 3614.7451 5562.4050 9.8633 -90489.7648 2164.7802 0.0000 0.0000 0.0000 -76569.1718 0.0000 -76569.1718 -76569.1718 0.0000 -4381.5201 -4397.4115 329585.6008 -4381.5201 -4397.4115 PRESSURE: 2291 -4479.47 -119.967 -59.7869 -119.967 -4550.31 36.9587 -59.7869 36.9587 -4120.5 GPRESSURE: 2291 -4490.39 -122.692 -60.592 -123.751 -4573.34 38.3664 -58.2068 38.3465 -4129.9 ENERGY: 2291 2572.6227 3621.7996 5562.4228 9.9025 -90499.9771 2164.0322 0.0000 0.0000 0.0000 -76569.1973 0.0000 -76569.1973 -76569.1973 0.0000 -4383.4285 -4397.8756 329585.6008 -4383.4285 -4397.8756 PRESSURE: 2292 -4480.99 -111.009 -51.5846 -111.009 -4560.76 31.7216 -51.5846 31.7216 -4131.31 GPRESSURE: 2292 -4486.32 -115.681 -53.2844 -119.174 -4583.95 31.4412 -52.8011 30.545 -4127.03 ENERGY: 2292 2589.7291 3639.5623 5562.5656 10.0870 -90520.3644 2163.4082 0.0000 0.0000 0.0000 -76555.0121 0.0000 -76555.0121 -76555.0121 0.0000 -4391.0169 -4399.1003 329585.6008 -4391.0169 -4399.1003 LINE MINIMIZER BRACKET: DX 0.00082045 0.0016409 DU -0.0255107 14.1852 DUDX -2882.05 2877.18 14398.1 PRESSURE: 2293 -4479.96 -122.253 -61.7757 -122.253 -4548.43 38.2331 -61.7757 38.2331 -4118.56 GPRESSURE: 2293 -4491.56 -124.523 -62.3593 -124.974 -4570.7 40.1037 -59.5173 40.2936 -4130.59 ENERGY: 2293 2570.3378 3618.1579 5562.4096 9.8787 -90494.9148 2164.3653 0.0000 0.0000 0.0000 -76569.7655 0.0000 -76569.7655 -76569.7655 0.0000 -4382.3134 -4397.6182 329585.6008 -4382.3134 -4397.6182 LINE MINIMIZER BRACKET: DX 0.000414611 0.000405839 DU -0.593737 0.568226 DUDX -2882.05 28.4982 2877.18 PRESSURE: 2294 -4480.02 -122.49 -61.978 -122.49 -4548.27 38.3533 -61.978 38.3533 -4118.37 GPRESSURE: 2294 -4491.68 -124.713 -62.5394 -125.103 -4570.45 40.2724 -59.65 40.483 -4130.66 ENERGY: 2294 2570.1477 3617.8027 5562.4087 9.8767 -90494.3992 2164.4034 0.0000 0.0000 0.0000 -76569.7600 0.0000 -76569.7600 -76569.7600 0.0000 -4382.2188 -4397.5954 329585.6008 -4382.2188 -4397.5954 LINE MINIMIZER BRACKET: DX 4.14611e-05 0.000405839 DU -0.00556338 0.568226 DUDX -262.534 28.4982 2877.18 PRESSURE: 2295 -4479.96 -122.274 -61.7972 -122.274 -4548.42 38.2445 -61.7972 38.2445 -4118.54 GPRESSURE: 2295 -4491.57 -124.539 -62.3787 -124.984 -4570.68 40.1195 -59.5318 40.3119 -4130.6 ENERGY: 2295 2570.3184 3618.1223 5562.4095 9.8785 -90494.8659 2164.3691 0.0000 0.0000 0.0000 -76569.7681 0.0000 -76569.7681 -76569.7681 0.0000 -4382.3068 -4397.6188 329585.6008 -4382.3068 -4397.6188 LINE MINIMIZER BRACKET: DX 3.7315e-05 4.14611e-06 DU -0.00816056 0.00259717 DUDX -262.534 -0.592363 28.4982 LINE MINIMIZER REDUCING GRADIENT FROM 10180.6 TO 10.1806 PRESSURE: 2296 -4485.79 -129.507 -62.5641 -129.507 -4553.48 40.3978 -62.5641 40.3978 -4141.88 GPRESSURE: 2296 -4491.37 -130.97 -61.9323 -132.741 -4569.71 40.8367 -61.031 41.9986 -4141.52 ENERGY: 2296 2571.6171 3623.2857 5562.3108 9.9036 -90505.9975 2164.0991 0.0000 0.0000 0.0000 -76574.7812 0.0000 -76574.7812 -76574.7812 0.0000 -4393.7190 -4400.8692 329585.6008 -4393.7190 -4400.8692 PRESSURE: 2297 -4493.43 -136.942 -63.2876 -136.942 -4560.16 42.5786 -63.2876 42.5786 -4166.7 GPRESSURE: 2297 -4491.36 -137.635 -61.4506 -140.712 -4568.77 41.6438 -62.5004 43.7723 -4152.4 ENERGY: 2297 2576.9162 3629.5859 5562.2445 9.9518 -90517.0969 2164.2397 0.0000 0.0000 0.0000 -76574.1588 0.0000 -76574.1588 -76574.1588 0.0000 -4406.7623 -4404.1795 329585.6008 -4406.7623 -4404.1795 LINE MINIMIZER BRACKET: DX 0.000765049 0.000765049 DU -5.01304 0.622419 DUDX -10180.6 -2870.42 4446.55 PRESSURE: 2298 -4488.55 -132.376 -62.8613 -132.376 -4555.86 41.2632 -62.8613 41.2632 -4151.38 GPRESSURE: 2298 -4491.34 -133.536 -61.7571 -135.817 -4569.31 41.1621 -61.6186 42.6986 -4145.77 ENERGY: 2298 2573.2052 3625.6049 5562.2811 9.9196 -90510.3186 2164.1055 0.0000 0.0000 0.0000 -76575.2022 0.0000 -76575.2022 -76575.2022 0.0000 -4398.5979 -4402.1432 329585.6008 -4398.5979 -4402.1432 LINE MINIMIZER BRACKET: DX 0.000298048 0.000467001 DU -0.421051 1.04347 DUDX -2870.42 -21.0223 4446.55 PRESSURE: 2299 -4489 -132.831 -62.8858 -132.831 -4556.24 41.3888 -62.8858 41.3888 -4152.87 GPRESSURE: 2299 -4491.34 -133.943 -61.7078 -136.305 -4569.24 41.2039 -61.6885 42.7981 -4146.42 ENERGY: 2299 2573.5091 3625.9839 5562.2769 9.9225 -90510.9848 2164.1121 0.0000 0.0000 0.0000 -76575.1803 0.0000 -76575.1803 -76575.1803 0.0000 -4399.3727 -4402.3317 329585.6008 -4399.3727 -4402.3317 LINE MINIMIZER BRACKET: DX 0.000298048 4.67001e-05 DU -0.421051 0.0219536 DUDX -2870.42 -21.0223 425.602 PRESSURE: 2300 -4488.59 -132.42 -62.8617 -132.42 -4555.9 41.2756 -62.8617 41.2756 -4151.54 GPRESSURE: 2300 -4491.34 -133.575 -61.7504 -135.864 -4569.31 41.1663 -61.6234 42.7077 -4145.84 TIMING: 2300 CPU: 334.088, 0.141908/step Wall: 334.088, 0.141908/step, 0.067012 hours remaining, 2578.847656 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 2573.2349 3625.6426 5562.2807 9.9199 -90510.3875 2164.1061 0.0000 0.0000 0.0000 -76575.2032 0.0000 -76575.2032 -76575.2032 0.0000 -4398.6778 -4402.1647 329585.6008 -4398.6778 -4402.1647 LINE MINIMIZER BRACKET: DX 4.67001e-06 4.20301e-05 DU -0.000971646 0.0229252 DUDX -21.0223 23.643 425.602 PRESSURE: 2301 -4488.59 -132.418 -62.8622 -132.418 -4555.9 41.2742 -62.8622 41.2742 -4151.53 GPRESSURE: 2301 -4491.34 -133.573 -61.7517 -135.862 -4569.31 41.1656 -61.6234 42.7068 -4145.84 ENERGY: 2301 2573.2320 3625.6388 5562.2807 9.9199 -90510.3817 2164.1061 0.0000 0.0000 0.0000 -76575.2043 0.0000 -76575.2043 -76575.2043 0.0000 -4398.6711 -4402.1639 329585.6008 -4398.6711 -4402.1639 LINE MINIMIZER BRACKET: DX 4.20301e-06 4.67001e-07 DU -0.00204042 0.00106878 DUDX -21.0223 19.1774 23.643 PRESSURE: 2302 -4488.59 -132.414 -62.8618 -132.414 -4555.89 41.2731 -62.8618 41.2731 -4151.51 GPRESSURE: 2302 -4491.35 -133.57 -61.752 -135.857 -4569.31 41.1652 -61.6226 42.7058 -4145.83 ENERGY: 2302 2573.2293 3625.6355 5562.2808 9.9199 -90510.3757 2164.1060 0.0000 0.0000 0.0000 -76575.2043 0.0000 -76575.2043 -76575.2043 0.0000 -4398.6640 -4402.1620 329585.6008 -4398.6640 -4402.1620 LINE MINIMIZER BRACKET: DX 3.78271e-06 4.20301e-07 DU -0.00207745 3.70256e-05 DUDX -21.0223 15.1581 19.1774 PRESSURE: 2303 -4488.58 -132.41 -62.8614 -132.41 -4555.89 41.272 -62.8614 41.272 -4151.5 GPRESSURE: 2303 -4491.35 -133.566 -61.7522 -135.853 -4569.31 41.1648 -61.6218 42.7049 -4145.83 ENERGY: 2303 2573.2269 3625.6324 5562.2808 9.9198 -90510.3701 2164.1060 0.0000 0.0000 0.0000 -76575.2042 0.0000 -76575.2042 -76575.2042 0.0000 -4398.6577 -4402.1604 329585.6008 -4398.6577 -4402.1604 LINE MINIMIZER BRACKET: DX 3.78271e-07 4.20301e-07 DU -5.20607e-05 3.70256e-05 DUDX 11.5411 15.1581 19.1774 PRESSURE: 2304 -4488.59 -132.414 -62.8618 -132.414 -4555.89 41.2731 -62.8618 41.2731 -4151.51 GPRESSURE: 2304 -4491.35 -133.57 -61.752 -135.857 -4569.31 41.1652 -61.6226 42.7058 -4145.83 ENERGY: 2304 2573.2293 3625.6355 5562.2808 9.9199 -90510.3757 2164.1060 0.0000 0.0000 0.0000 -76575.2043 0.0000 -76575.2043 -76575.2043 0.0000 -4398.6640 -4402.1620 329585.6008 -4398.6640 -4402.1620 LINE MINIMIZER REDUCING GRADIENT FROM 10315 TO 10.315 PRESSURE: 2305 -4488.29 -130.274 -63.449 -130.274 -4556.21 39.9786 -63.449 39.9786 -4142.21 GPRESSURE: 2305 -4493.5 -130.873 -61.5883 -133.69 -4572.07 40.1715 -61.8508 41.9397 -4143.53 ENERGY: 2305 2571.3794 3625.1255 5562.2093 9.9316 -90510.8546 2163.8551 0.0000 0.0000 0.0000 -76578.3538 0.0000 -76578.3538 -76578.3538 0.0000 -4395.5708 -4403.0364 329585.6008 -4395.5708 -4403.0364 PRESSURE: 2306 -4488.39 -128.217 -64.0618 -128.217 -4556.89 38.646 -64.0618 38.646 -4133.33 GPRESSURE: 2306 -4495.66 -128.263 -61.4464 -131.605 -4574.79 39.1719 -62.1008 41.1659 -4141.26 ENERGY: 2306 2570.3508 3624.8643 5562.1507 9.9636 -90511.3272 2163.7095 0.0000 0.0000 0.0000 -76580.2883 0.0000 -76580.2883 -76580.2883 0.0000 -4392.8705 -4403.9017 329585.6008 -4392.8705 -4403.9017 PRESSURE: 2307 -4489.78 -124.081 -65.3106 -124.081 -4559.67 36.041 -65.3106 36.041 -4116.92 GPRESSURE: 2307 -4499.98 -123.021 -61.1871 -127.407 -4580.41 37.3141 -62.6364 39.7536 -4136.85 ENERGY: 2307 2570.7552 3625.0876 5562.0719 10.0878 -90512.3680 2163.7299 0.0000 0.0000 0.0000 -76580.6356 0.0000 -76580.6356 -76580.6356 0.0000 -4388.7875 -4405.7477 329585.6008 -4388.7875 -4405.7477 PRESSURE: 2308 -4497.15 -116.321 -67.8372 -116.321 -4569.86 30.8714 -67.8372 30.8714 -4088.85 GPRESSURE: 2308 -4508.47 -113.106 -60.709 -119.523 -4591.35 33.9209 -63.7447 37.2544 -4128.06 ENERGY: 2308 2581.4018 3628.5117 5562.0646 10.5731 -90514.2977 2164.9894 0.0000 0.0000 0.0000 -76566.7570 0.0000 -76566.7570 -76566.7570 0.0000 -4385.2909 -4409.2929 329585.6008 -4385.2909 -4409.2929 LINE MINIMIZER BRACKET: DX 0.000728381 0.00145676 DU -0.347333 13.8786 DUDX -3679.1 2934.87 16121.1 PRESSURE: 2309 -4488.98 -125.88 -64.7853 -125.88 -4558.27 37.1601 -64.7853 37.1601 -4123.78 GPRESSURE: 2309 -4498.11 -125.295 -61.3103 -129.232 -4577.99 38.102 -62.4159 40.3501 -4138.75 ENERGY: 2309 2570.1792 3624.8698 5562.0996 10.0246 -90511.9166 2163.6705 0.0000 0.0000 0.0000 -76581.0728 0.0000 -76581.0728 -76581.0728 0.0000 -4390.3420 -4404.9479 329585.6008 -4390.3420 -4404.9479 LINE MINIMIZER BRACKET: DX 0.000415093 0.000313288 DU -0.784537 0.437204 DUDX -3679.1 92.5537 2934.87 PRESSURE: 2310 -4488.9 -126.118 -64.7087 -126.118 -4558.14 37.308 -64.7087 37.308 -4124.73 GPRESSURE: 2310 -4497.87 -125.596 -61.3204 -129.473 -4577.7 38.2054 -62.3797 40.4293 -4139.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2570.1485 3624.8547 5562.1039 10.0173 -90511.8744 2163.6684 0.0000 0.0000 0.0000 -76581.0816 0.0000 -76581.0816 -76581.0816 0.0000 -4390.5910 -4404.8628 329585.6008 -4390.5910 -4404.8628 LINE MINIMIZER BRACKET: DX 0.000373584 4.15093e-05 DU -0.7933 0.00876331 DUDX -3679.1 -284.331 92.5537 PRESSURE: 2311 -4488.92 -126.05 -64.7272 -126.05 -4558.18 37.2639 -64.7272 37.2639 -4124.46 GPRESSURE: 2311 -4497.94 -125.508 -61.314 -129.405 -4577.79 38.1741 -62.3866 40.4048 -4138.94 ENERGY: 2311 2570.1562 3624.8587 5562.1026 10.0194 -90511.8873 2163.6689 0.0000 0.0000 0.0000 -76581.0814 0.0000 -76581.0814 -76581.0814 0.0000 -4390.5200 -4404.8881 329585.6008 -4390.5200 -4404.8881 LINE MINIMIZER BRACKET: DX 0.000373584 1.19108e-05 DU -0.7933 0.000166562 DUDX -3679.1 -284.331 -176.196 PRESSURE: 2312 -4488.9 -126.118 -64.7087 -126.118 -4558.14 37.308 -64.7087 37.308 -4124.73 GPRESSURE: 2312 -4497.87 -125.596 -61.3204 -129.473 -4577.7 38.2054 -62.3797 40.4293 -4139.02 ENERGY: 2312 2570.1485 3624.8547 5562.1039 10.0173 -90511.8744 2163.6684 0.0000 0.0000 0.0000 -76581.0816 0.0000 -76581.0816 -76581.0816 0.0000 -4390.5910 -4404.8628 329585.6008 -4390.5910 -4404.8628 LINE MINIMIZER REDUCING GRADIENT FROM 9001.36 TO 9.00136 PRESSURE: 2313 -4489.23 -123.77 -63.3478 -123.77 -4555.46 39.3099 -63.3478 39.3099 -4129.49 GPRESSURE: 2313 -4502.24 -123.412 -61.2557 -127.749 -4577.82 39.8283 -61.6742 40.5072 -4147.68 ENERGY: 2313 2566.9811 3619.4102 5562.0974 10.0936 -90508.5988 2164.2425 0.0000 0.0000 0.0000 -76585.7741 0.0000 -76585.7741 -76585.7741 0.0000 -4391.3915 -4409.2485 329585.6008 -4391.3915 -4409.2485 PRESSURE: 2314 -4490.76 -121.552 -62.0184 -121.552 -4554.07 41.2459 -62.0184 41.2459 -4135.47 GPRESSURE: 2314 -4506.56 -121.39 -61.1836 -126.173 -4577.97 41.4296 -60.9583 40.5685 -4156.38 ENERGY: 2314 2566.5566 3614.7998 5562.1138 10.1972 -90505.2984 2165.1200 0.0000 0.0000 0.0000 -76586.5110 0.0000 -76586.5110 -76586.5110 0.0000 -4393.4354 -4413.6349 329585.6008 -4393.4354 -4413.6349 PRESSURE: 2315 -4497.73 -117.348 -59.5148 -117.348 -4555.37 45.026 -59.5148 45.026 -4151.08 GPRESSURE: 2315 -4515.32 -117.688 -61.0722 -123.326 -4578.51 44.6782 -59.5678 40.7096 -4173.85 ENERGY: 2315 2573.9350 3608.0840 5562.2145 10.4874 -90498.7255 2167.7687 0.0000 0.0000 0.0000 -76576.2358 0.0000 -76576.2358 -76576.2358 0.0000 -4401.3935 -4422.5607 329585.6008 -4401.3935 -4422.5607 LINE MINIMIZER BRACKET: DX 0.000736817 0.00147363 DU -0.736854 10.2752 DUDX -3672.33 1650.13 12288.1 PRESSURE: 2316 -4490.15 -122.243 -62.4009 -122.243 -4554.37 40.6582 -62.4009 40.6582 -4133.51 GPRESSURE: 2316 -4505.22 -122.015 -61.1776 -126.66 -4577.93 40.9373 -61.1542 40.5604 -4153.69 ENERGY: 2316 2566.3948 3616.1457 5562.1063 10.1620 -90506.3393 2164.8146 0.0000 0.0000 0.0000 -76586.7161 0.0000 -76586.7161 -76586.7161 0.0000 -4392.6781 -4412.2801 329585.6008 -4392.6781 -4412.2801 LINE MINIMIZER BRACKET: DX 0.000507428 0.000229389 DU -0.941948 0.205093 DUDX -3672.33 -6.40653 1650.13 LINE MINIMIZER REDUCING GRADIENT FROM 9619.3 TO 9.6193 PRESSURE: 2317 -4502.97 -122.347 -62.198 -122.347 -4570.27 39.4662 -62.198 39.4662 -4140.94 GPRESSURE: 2317 -4506.21 -120.527 -62.0559 -124.649 -4577.14 39.2843 -61.3256 38.2035 -4147.2 ENERGY: 2317 2569.8509 3610.9337 5561.9784 10.0663 -90508.9797 2165.0273 0.0000 0.0000 0.0000 -76591.1231 0.0000 -76591.1231 -76591.1231 0.0000 -4404.7258 -4410.1861 329585.6008 -4404.7258 -4410.1861 PRESSURE: 2318 -4517.11 -122.614 -61.8901 -122.614 -4587.39 38.2323 -61.8901 38.2323 -4149.4 GPRESSURE: 2318 -4507.33 -119.233 -62.824 -122.823 -4576.36 37.6254 -61.3951 35.8324 -4140.66 ENERGY: 2318 2575.9068 3606.5815 5561.8810 9.9991 -90511.5794 2165.5161 0.0000 0.0000 0.0000 -76591.6950 0.0000 -76591.6950 -76591.6950 0.0000 -4417.9680 -4408.1192 329585.6008 -4417.9680 -4408.1192 PRESSURE: 2319 -4550.06 -123.685 -61.2702 -123.685 -4625.3 35.778 -61.2702 35.778 -4169.83 GPRESSURE: 2319 -4510.65 -117.279 -64.387 -119.783 -4574.83 34.3938 -61.5525 31.1623 -4127.79 ENERGY: 2319 2595.8325 3600.4657 5561.7781 9.9489 -90516.9481 2167.3082 0.0000 0.0000 0.0000 -76581.6148 0.0000 -76581.6148 -76581.6148 0.0000 -4448.3950 -4404.4210 329585.6008 -4448.3950 -4404.4210 LINE MINIMIZER BRACKET: DX 0.000653494 0.00130699 DU -0.571914 10.0801 DUDX -3823.62 1975.53 13593.7 PRESSURE: 2320 -4512 -122.51 -62.0034 -122.51 -4581.27 38.6835 -62.0034 38.6835 -4146.34 GPRESSURE: 2320 -4506.87 -119.667 -62.5647 -123.442 -4576.58 38.2202 -61.3768 36.6741 -4142.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2573.5139 3607.9920 5561.9113 10.0192 -90510.6489 2165.3157 0.0000 0.0000 0.0000 -76591.8968 0.0000 -76591.8968 -76591.8968 0.0000 -4413.2038 -4408.7920 329585.6008 -4413.2038 -4408.7920 LINE MINIMIZER BRACKET: DX 0.000427058 0.000226436 DU -0.773773 0.201859 DUDX -3823.62 -34.4686 1975.53 PRESSURE: 2321 -4512.5 -122.522 -61.9921 -122.522 -4581.89 38.6433 -61.9921 38.6433 -4146.64 GPRESSURE: 2321 -4506.91 -119.624 -62.5904 -123.381 -4576.57 38.1659 -61.3784 36.5948 -4142.7 ENERGY: 2321 2573.7391 3607.8463 5561.9081 10.0170 -90510.7448 2165.3343 0.0000 0.0000 0.0000 -76591.9000 0.0000 -76591.9000 -76591.9000 0.0000 -4413.6768 -4408.7277 329585.6008 -4413.6768 -4408.7277 LINE MINIMIZER BRACKET: DX 2.26436e-05 0.000203792 DU -0.00317048 0.20503 DUDX -34.4686 166.535 1975.53 PRESSURE: 2322 -4512.36 -122.518 -61.9972 -122.518 -4581.72 38.6545 -61.9972 38.6545 -4146.56 GPRESSURE: 2322 -4506.89 -119.636 -62.5857 -123.397 -4576.58 38.1807 -61.3803 36.6164 -4142.76 ENERGY: 2322 2573.6776 3607.8858 5561.9089 10.0176 -90510.7169 2165.3292 0.0000 0.0000 0.0000 -76591.8977 0.0000 -76591.8977 -76591.8977 0.0000 -4413.5459 -4408.7429 329585.6008 -4413.5459 -4408.7429 LINE MINIMIZER BRACKET: DX 6.15058e-06 0.000203792 DU -0.0023231 0.20503 DUDX 111.945 166.535 1975.53 PRESSURE: 2323 -4512.5 -122.522 -61.9921 -122.522 -4581.89 38.6433 -61.9921 38.6433 -4146.64 GPRESSURE: 2323 -4506.91 -119.624 -62.5904 -123.381 -4576.57 38.1658 -61.3784 36.5948 -4142.7 ENERGY: 2323 2573.7391 3607.8463 5561.9081 10.0170 -90510.7448 2165.3343 0.0000 0.0000 0.0000 -76591.9000 0.0000 -76591.9000 -76591.9000 0.0000 -4413.6768 -4408.7277 329585.6008 -4413.6768 -4408.7277 LINE MINIMIZER REDUCING GRADIENT FROM 8385.82 TO 8.38582 PRESSURE: 2324 -4529.98 -122.996 -61.583 -122.996 -4595.96 37.5468 -61.583 37.5468 -4161.64 GPRESSURE: 2324 -4510 -119.319 -61.6655 -121.725 -4572.8 36.9286 -60.9306 36.2259 -4142.09 ENERGY: 2324 2578.1964 3604.8437 5561.8100 9.9416 -90516.4271 2166.0422 0.0000 0.0000 0.0000 -76595.5933 0.0000 -76595.5933 -76595.5933 0.0000 -4429.1911 -4408.2976 329585.6008 -4429.1911 -4408.2976 PRESSURE: 2325 -4548.85 -123.668 -61.1595 -123.668 -4611.24 36.5717 -61.1595 36.5717 -4177.74 GPRESSURE: 2325 -4513.48 -119.241 -60.6992 -120.288 -4569.18 35.8331 -60.4503 35.9851 -4141.59 ENERGY: 2325 2585.3255 3602.6283 5561.7451 9.9035 -90522.1947 2166.9744 0.0000 0.0000 0.0000 -76595.6178 0.0000 -76595.6178 -76595.6178 0.0000 -4445.9423 -4408.0822 329585.6008 -4445.9423 -4408.0822 PRESSURE: 2326 -4590.27 -125.226 -60.2834 -125.226 -4645.27 34.7227 -60.2834 34.7227 -4212.61 GPRESSURE: 2326 -4521.02 -119.376 -58.6431 -117.706 -4562.2 33.7915 -59.3873 35.6287 -4140.34 ENERGY: 2326 2607.6031 3600.5699 5561.7148 9.9406 -90533.6062 2169.5048 0.0000 0.0000 0.0000 -76584.2729 0.0000 -76584.2729 -76584.2729 0.0000 -4482.7172 -4407.8547 329585.6008 -4482.7172 -4407.8547 LINE MINIMIZER BRACKET: DX 0.000663906 0.00132781 DU -0.0245055 11.3448 DUDX -2737.77 2912.95 14228.1 PRESSURE: 2327 -4539.38 -123.301 -61.3821 -123.301 -4603.54 37.0456 -61.3821 37.0456 -4169.63 GPRESSURE: 2327 -4511.74 -119.242 -61.1947 -120.96 -4570.95 36.3644 -60.7032 36.0944 -4141.8 ENERGY: 2327 2581.4716 3603.6236 5561.7730 9.9176 -90519.3361 2166.4862 0.0000 0.0000 0.0000 -76596.0641 0.0000 -76596.0641 -76596.0641 0.0000 -4437.5165 -4408.1618 329585.6008 -4437.5165 -4408.1618 LINE MINIMIZER BRACKET: DX 0.000336107 0.000327799 DU -0.470801 0.446295 DUDX -2737.77 122.55 2912.95 PRESSURE: 2328 -4538.42 -123.261 -61.4033 -123.261 -4602.78 37.0948 -61.4033 37.0948 -4168.84 GPRESSURE: 2328 -4511.56 -119.239 -61.2434 -121.026 -4571.14 36.4195 -60.7276 36.107 -4141.85 ENERGY: 2328 2581.1133 3603.7365 5561.7763 9.9196 -90519.0512 2166.4392 0.0000 0.0000 0.0000 -76596.0663 0.0000 -76596.0663 -76596.0663 0.0000 -4436.6779 -4408.1814 329585.6008 -4436.6779 -4408.1814 LINE MINIMIZER BRACKET: DX 0.000302496 3.36107e-05 DU -0.473017 0.00221657 DUDX -2737.77 -163.515 122.55 PRESSURE: 2329 -4538.76 -123.276 -61.3935 -123.276 -4603.06 37.0792 -61.3935 37.0792 -4169.13 GPRESSURE: 2329 -4511.62 -119.241 -61.2239 -121.004 -4571.08 36.4017 -60.7167 36.1044 -4141.83 ENERGY: 2329 2581.2401 3603.6960 5561.7751 9.9189 -90519.1568 2166.4559 0.0000 0.0000 0.0000 -76596.0707 0.0000 -76596.0707 -76596.0707 0.0000 -4436.9812 -4408.1792 329585.6008 -4436.9812 -4408.1792 LINE MINIMIZER BRACKET: DX 1.19754e-05 2.16352e-05 DU -0.00439087 0.00660745 DUDX -163.515 -61.5627 122.55 PRESSURE: 2330 -4538.83 -123.277 -61.3918 -123.277 -4603.11 37.0757 -61.3918 37.0757 -4169.18 GPRESSURE: 2330 -4511.64 -119.239 -61.2203 -120.998 -4571.07 36.3978 -60.7147 36.1033 -4141.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2581.2632 3603.6888 5561.7749 9.9188 -90519.1765 2166.4589 0.0000 0.0000 0.0000 -76596.0720 0.0000 -76596.0720 -76596.0720 0.0000 -4437.0367 -4408.1796 329585.6008 -4437.0367 -4408.1796 LINE MINIMIZER BRACKET: DX 2.16352e-06 1.94717e-05 DU -0.0012901 0.00789755 DUDX -61.5627 -43.1513 122.55 PRESSURE: 2331 -4538.88 -123.279 -61.3931 -123.279 -4603.15 37.0705 -61.3931 37.0705 -4169.22 GPRESSURE: 2331 -4511.65 -119.24 -61.2199 -120.994 -4571.06 36.3924 -60.7159 36.1 -4141.83 ENERGY: 2331 2581.2839 3603.6822 5561.7747 9.9187 -90519.1928 2166.4617 0.0000 0.0000 0.0000 -76596.0716 0.0000 -76596.0716 -76596.0716 0.0000 -4437.0849 -4408.1780 329585.6008 -4437.0849 -4408.1780 LINE MINIMIZER BRACKET: DX 2.16352e-06 1.94717e-06 DU -0.0012901 0.000317531 DUDX -61.5627 -43.1513 -26.5874 PRESSURE: 2332 -4538.83 -123.277 -61.3918 -123.277 -4603.11 37.0757 -61.3918 37.0757 -4169.18 GPRESSURE: 2332 -4511.64 -119.239 -61.2203 -120.998 -4571.07 36.3978 -60.7147 36.1033 -4141.83 ENERGY: 2332 2581.2632 3603.6888 5561.7749 9.9188 -90519.1765 2166.4589 0.0000 0.0000 0.0000 -76596.0720 0.0000 -76596.0720 -76596.0720 0.0000 -4437.0367 -4408.1796 329585.6008 -4437.0367 -4408.1796 LINE MINIMIZER REDUCING GRADIENT FROM 6335.03 TO 6.33503 PRESSURE: 2333 -4529.6 -117.453 -64.0329 -117.453 -4590.48 33.6085 -64.0329 33.6085 -4166.94 GPRESSURE: 2333 -4506.99 -115.864 -62.9532 -117.268 -4564.23 33.4236 -62.5468 33.4212 -4143.12 ENERGY: 2333 2579.3399 3602.1116 5561.7396 9.9196 -90518.9719 2166.6416 0.0000 0.0000 0.0000 -76599.2195 0.0000 -76599.2195 -76599.2195 0.0000 -4429.0047 -4404.7822 329585.6008 -4429.0047 -4404.7822 PRESSURE: 2334 -4521.27 -111.674 -66.5918 -111.674 -4578.83 30.1197 -66.5918 30.1197 -4165.31 GPRESSURE: 2334 -4502.49 -112.573 -64.5795 -113.63 -4557.64 30.4277 -64.2638 30.7162 -4144.4 ENERGY: 2334 2579.3934 3601.1627 5561.7237 9.9457 -90518.7804 2166.9855 0.0000 0.0000 0.0000 -76599.5695 0.0000 -76599.5695 -76599.5695 0.0000 -4421.8042 -4401.5103 329585.6008 -4421.8042 -4401.5103 PRESSURE: 2335 -4507.25 -100.421 -71.5859 -100.421 -4558.1 23.3445 -71.5859 23.3445 -4164.22 GPRESSURE: 2335 -4493.82 -106.423 -67.6489 -106.789 -4544.84 24.6323 -67.4817 25.5041 -4147.24 ENERGY: 2335 2585.4324 3601.1455 5561.7498 10.0745 -90518.3931 2168.1505 0.0000 0.0000 0.0000 -76591.8403 0.0000 -76591.8403 -76591.8403 0.0000 -4409.8525 -4395.2998 329585.6008 -4409.8525 -4395.2998 LINE MINIMIZER BRACKET: DX 0.000715238 0.00143048 DU -0.349935 7.72915 DUDX -2415.1 1501.45 9327.75 PRESSURE: 2336 -4524.3 -113.826 -65.6251 -113.826 -4583.12 31.4236 -65.6251 31.4236 -4165.82 GPRESSURE: 2336 -4504.17 -113.782 -63.9684 -114.971 -4560.11 31.5452 -63.6177 31.7247 -4143.89 ENERGY: 2336 2579.1410 3601.4468 5561.7274 9.9329 -90518.8449 2166.8370 0.0000 0.0000 0.0000 -76599.7597 0.0000 -76599.7597 -76599.7597 0.0000 -4424.4146 -4402.7226 329585.6008 -4424.4146 -4402.7226 LINE MINIMIZER BRACKET: DX 0.000445511 0.000269727 DU -0.540197 0.190262 DUDX -2415.1 24.8745 1501.45 PRESSURE: 2337 -4524.83 -114.188 -65.4693 -114.188 -4583.82 31.644 -65.4693 31.644 -4165.92 GPRESSURE: 2337 -4504.46 -113.989 -63.8713 -115.2 -4560.5 31.7354 -63.5151 31.8954 -4143.81 ENERGY: 2337 2579.1264 3601.5023 5561.7283 9.9311 -90518.8541 2166.8147 0.0000 0.0000 0.0000 -76599.7513 0.0000 -76599.7513 -76599.7513 0.0000 -4424.8553 -4402.9226 329585.6008 -4424.8553 -4402.9226 LINE MINIMIZER BRACKET: DX 4.45511e-05 0.000269727 DU -0.00838666 0.190262 DUDX -219.034 24.8745 1501.45 PRESSURE: 2338 -4524.36 -113.859 -65.6113 -113.859 -4583.19 31.4484 -65.6113 31.4484 -4165.82 GPRESSURE: 2338 -4504.2 -113.799 -63.9605 -114.991 -4560.15 31.567 -63.6092 31.7443 -4143.88 ENERGY: 2338 2579.1392 3601.4523 5561.7275 9.9327 -90518.8433 2166.8347 0.0000 0.0000 0.0000 -76599.7569 0.0000 -76599.7569 -76599.7569 0.0000 -4424.4556 -4402.7398 329585.6008 -4424.4556 -4402.7398 LINE MINIMIZER BRACKET: DX 4.45511e-06 0.000269727 DU -0.0028268 0.190262 DUDX 0.475374 24.8745 1501.45 PRESSURE: 2339 -4524.3 -113.826 -65.6251 -113.826 -4583.12 31.4236 -65.6251 31.4236 -4165.82 GPRESSURE: 2339 -4504.17 -113.782 -63.9684 -114.971 -4560.11 31.5452 -63.6177 31.7247 -4143.89 ENERGY: 2339 2579.1410 3601.4468 5561.7274 9.9329 -90518.8449 2166.8370 0.0000 0.0000 0.0000 -76599.7597 0.0000 -76599.7597 -76599.7597 0.0000 -4424.4146 -4402.7226 329585.6008 -4424.4146 -4402.7226 LINE MINIMIZER REDUCING GRADIENT FROM 7794.8 TO 7.7948 PRESSURE: 2340 -4514.69 -116.752 -66.0226 -116.752 -4571.84 32.2852 -66.0226 32.2852 -4145.99 GPRESSURE: 2340 -4505.82 -119.003 -63.6352 -120.424 -4561.37 33.3436 -63.2719 33.0227 -4135.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2575.7763 3601.7149 5561.6661 9.9207 -90519.5244 2167.3026 0.0000 0.0000 0.0000 -76603.1438 0.0000 -76603.1438 -76603.1438 0.0000 -4410.8425 -4400.8012 329585.6008 -4410.8425 -4400.8012 PRESSURE: 2341 -4505.93 -119.767 -66.4179 -119.767 -4561.35 33.2161 -66.4179 33.2161 -4126.84 GPRESSURE: 2341 -4507.49 -124.372 -63.2776 -126.034 -4562.55 35.1897 -62.8971 34.3687 -4126.45 ENERGY: 2341 2574.2823 3602.5520 5561.6231 9.9281 -90520.1139 2167.9543 0.0000 0.0000 0.0000 -76603.7741 0.0000 -76603.7741 -76603.7741 0.0000 -4398.0374 -4398.8295 329585.6008 -4398.0374 -4398.8295 PRESSURE: 2342 -4491.48 -126.017 -67.1426 -126.017 -4543.38 35.2533 -67.1426 35.2533 -4091.03 GPRESSURE: 2342 -4511.39 -135.536 -62.4081 -137.689 -4565.38 39.013 -61.9879 37.1718 -4109.09 ENERGY: 2342 2576.8985 3605.9362 5561.5924 10.0009 -90521.5074 2169.8120 0.0000 0.0000 0.0000 -76597.2675 0.0000 -76597.2675 -76597.2675 0.0000 -4375.2986 -4395.2881 329585.6008 -4375.2986 -4395.2881 LINE MINIMIZER BRACKET: DX 0.000595643 0.00119129 DU -0.630307 6.5066 DUDX -3355.23 1078.58 9936.61 PRESSURE: 2343 -4508.03 -118.985 -66.3259 -118.985 -4563.92 32.9821 -66.3259 32.9821 -4131.58 GPRESSURE: 2343 -4507.03 -122.993 -63.3775 -124.59 -4562.26 34.7254 -63.0019 34.0298 -4128.65 ENERGY: 2343 2574.4830 3602.2870 5561.6322 9.9244 -90519.9554 2167.7723 0.0000 0.0000 0.0000 -76603.8565 0.0000 -76603.8565 -76603.8565 0.0000 -4401.1754 -4399.3113 329585.6008 -4401.1754 -4399.3113 LINE MINIMIZER BRACKET: DX 0.000445312 0.000150331 DU -0.712646 0.0823386 DUDX -3355.23 -40.0245 1078.58 PRESSURE: 2344 -4507.81 -119.065 -66.3331 -119.065 -4563.65 33.0088 -66.3331 33.0088 -4131.1 GPRESSURE: 2344 -4507.08 -123.133 -63.3658 -124.737 -4562.27 34.7752 -62.9894 34.0674 -4128.42 ENERGY: 2344 2574.4576 3602.3118 5561.6313 9.9247 -90519.9654 2167.7900 0.0000 0.0000 0.0000 -76603.8500 0.0000 -76603.8500 -76603.8500 0.0000 -4400.8523 -4399.2560 329585.6008 -4400.8523 -4399.2560 LINE MINIMIZER BRACKET: DX 0.000445312 1.50331e-05 DU -0.712646 0.006479 DUDX -3355.23 -40.0245 71.8269 PRESSURE: 2345 -4508 -118.994 -66.3272 -118.994 -4563.89 32.9866 -66.3272 32.9866 -4131.53 GPRESSURE: 2345 -4507.04 -123.008 -63.3769 -124.606 -4562.26 34.7323 -63.0012 34.0354 -4128.62 ENERGY: 2345 2574.4804 3602.2894 5561.6321 9.9245 -90519.9553 2167.7740 0.0000 0.0000 0.0000 -76603.8548 0.0000 -76603.8548 -76603.8548 0.0000 -4401.1418 -4399.3044 329585.6008 -4401.1418 -4399.3044 LINE MINIMIZER BRACKET: DX 0.000445312 1.50331e-06 DU -0.712646 0.00167443 DUDX -3355.23 -40.0245 -28.8385 PRESSURE: 2346 -4508.03 -118.985 -66.3259 -118.985 -4563.92 32.9821 -66.3259 32.9821 -4131.58 GPRESSURE: 2346 -4507.03 -122.993 -63.3775 -124.59 -4562.26 34.7254 -63.0019 34.0298 -4128.65 ENERGY: 2346 2574.4830 3602.2870 5561.6322 9.9244 -90519.9554 2167.7723 0.0000 0.0000 0.0000 -76603.8564 0.0000 -76603.8564 -76603.8564 0.0000 -4401.1754 -4399.3112 329585.6008 -4401.1754 -4399.3112 LINE MINIMIZER REDUCING GRADIENT FROM 7616.51 TO 7.61651 PRESSURE: 2347 -4504.35 -116.774 -67.4001 -116.774 -4558.3 33.0452 -67.4001 33.0452 -4138.01 GPRESSURE: 2347 -4505.41 -120.966 -64.9111 -121.626 -4559.3 35.3649 -64.9543 34.3807 -4135.68 ENERGY: 2347 2573.5943 3605.2760 5561.4966 9.9046 -90526.3708 2168.8423 0.0000 0.0000 0.0000 -76607.2570 0.0000 -76607.2570 -76607.2570 0.0000 -4400.2220 -4400.1284 329585.6008 -4400.2220 -4400.1284 PRESSURE: 2348 -4501.59 -114.618 -68.4404 -114.618 -4553.66 33.0987 -68.4404 33.0987 -4145.17 GPRESSURE: 2348 -4503.83 -119.081 -66.3581 -118.792 -4556.39 35.9588 -66.8166 34.6724 -4142.64 ENERGY: 2348 2574.1944 3608.8056 5561.3827 9.9043 -90532.8095 2170.0992 0.0000 0.0000 0.0000 -76608.4234 0.0000 -76608.4234 -76608.4234 0.0000 -4400.1391 -4400.9515 329585.6008 -4400.1391 -4400.9515 PRESSURE: 2349 -4498.88 -110.188 -70.6591 -110.188 -4547.19 33.406 -70.6591 33.406 -4161.88 GPRESSURE: 2349 -4500.83 -115.435 -69.2352 -113.245 -4550.65 37.2619 -70.5006 35.3274 -4156.55 ENERGY: 2349 2579.8714 3617.4851 5561.2197 9.9626 -90545.8107 2173.1705 0.0000 0.0000 0.0000 -76604.1014 0.0000 -76604.1014 -76604.1014 0.0000 -4402.6519 -4402.6752 329585.6008 -4402.6519 -4402.6752 LINE MINIMIZER BRACKET: DX 0.00059142 0.00118284 DU -1.1664 4.32202 DUDX -3851.33 -85.343 7457.82 PRESSURE: 2350 -4501.2 -114.16 -68.6516 -114.16 -4552.88 33.1152 -68.6516 33.1152 -4146.71 GPRESSURE: 2350 -4503.57 -118.685 -66.6452 -118.208 -4555.84 36.0786 -67.1825 34.7309 -4144.04 TIMING: 2350 CPU: 341.198, 0.142191/step Wall: 341.198, 0.142191/step, 0.065171 hours remaining, 2579.031250 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 2574.4932 3609.5764 5561.3625 9.9066 -90534.1285 2170.3729 0.0000 0.0000 0.0000 -76608.4169 0.0000 -76608.4169 -76608.4169 0.0000 -4400.2605 -4401.1495 329585.6008 -4400.2605 -4401.1495 LINE MINIMIZER BRACKET: DX 0.00059142 0.000118284 DU -1.1664 0.00648348 DUDX -3851.33 -85.343 668.131 PRESSURE: 2351 -4501.46 -114.477 -68.5035 -114.477 -4553.43 33.1088 -68.5035 33.1088 -4145.63 GPRESSURE: 2351 -4503.74 -118.957 -66.4443 -118.611 -4556.24 36.0004 -66.9268 34.6961 -4143.06 ENERGY: 2351 2574.2791 3609.0380 5561.3764 9.9049 -90533.2126 2170.1817 0.0000 0.0000 0.0000 -76608.4325 0.0000 -76608.4325 -76608.4325 0.0000 -4400.1743 -4401.0134 329585.6008 -4400.1743 -4401.0134 LINE MINIMIZER BRACKET: DX 3.60124e-05 8.22715e-05 DU -0.0091291 0.0156126 DUDX -85.343 144.067 668.131 PRESSURE: 2352 -4501.49 -114.504 -68.491 -114.504 -4553.48 33.1127 -68.491 33.1127 -4145.55 GPRESSURE: 2352 -4503.76 -118.982 -66.4274 -118.646 -4556.27 35.9987 -66.906 34.6975 -4142.99 ENERGY: 2352 2574.2633 3608.9957 5561.3775 9.9048 -90533.1434 2170.1667 0.0000 0.0000 0.0000 -76608.4352 0.0000 -76608.4352 -76608.4352 0.0000 -4400.1721 -4401.0064 329585.6008 -4400.1721 -4401.0064 LINE MINIMIZER BRACKET: DX 2.94875e-05 6.52497e-06 DU -0.011841 0.0027119 DUDX -85.343 102.504 144.067 PRESSURE: 2353 -4501.5 -114.514 -68.4902 -114.514 -4553.5 33.1098 -68.4902 33.1098 -4145.52 GPRESSURE: 2353 -4503.77 -118.99 -66.4248 -118.659 -4556.28 35.993 -66.9012 34.6933 -4142.96 ENERGY: 2353 2574.2561 3608.9763 5561.3781 9.9048 -90533.1120 2170.1598 0.0000 0.0000 0.0000 -76608.4368 0.0000 -76608.4368 -76608.4368 0.0000 -4400.1717 -4401.0039 329585.6008 -4400.1717 -4401.0039 LINE MINIMIZER BRACKET: DX 2.64893e-05 2.99821e-06 DU -0.0134352 0.00159425 DUDX -85.343 83.3974 102.504 PRESSURE: 2354 -4501.51 -114.522 -68.4827 -114.522 -4553.52 33.1059 -68.4827 33.1059 -4145.49 GPRESSURE: 2354 -4503.78 -118.997 -66.4155 -118.67 -4556.3 35.987 -66.8901 34.6884 -4142.93 ENERGY: 2354 2574.2498 3608.9592 5561.3785 9.9047 -90533.0843 2170.1538 0.0000 0.0000 0.0000 -76608.4383 0.0000 -76608.4383 -76608.4383 0.0000 -4400.1714 -4401.0017 329585.6008 -4400.1714 -4401.0017 LINE MINIMIZER BRACKET: DX 2.38403e-05 2.64893e-06 DU -0.0148982 0.00146293 DUDX -85.343 66.5197 83.3974 PRESSURE: 2355 -4501.52 -114.532 -68.4777 -114.532 -4553.53 33.1061 -68.4777 33.1061 -4145.46 GPRESSURE: 2355 -4503.78 -119.005 -66.409 -118.682 -4556.31 35.9851 -66.8819 34.6881 -4142.9 ENERGY: 2355 2574.2442 3608.9438 5561.3789 9.9047 -90533.0577 2170.1483 0.0000 0.0000 0.0000 -76608.4378 0.0000 -76608.4378 -76608.4378 0.0000 -4400.1691 -4400.9976 329585.6008 -4400.1691 -4400.9976 LINE MINIMIZER BRACKET: DX 2.38403e-06 2.64893e-06 DU -0.000457051 0.00146293 DUDX 51.3239 66.5197 83.3974 PRESSURE: 2356 -4501.51 -114.522 -68.4827 -114.522 -4553.52 33.1059 -68.4827 33.1059 -4145.49 GPRESSURE: 2356 -4503.78 -118.997 -66.4155 -118.669 -4556.3 35.987 -66.8901 34.6884 -4142.93 ENERGY: 2356 2574.2498 3608.9592 5561.3785 9.9047 -90533.0843 2170.1538 0.0000 0.0000 0.0000 -76608.4383 0.0000 -76608.4383 -76608.4383 0.0000 -4400.1714 -4401.0017 329585.6008 -4400.1714 -4401.0017 LINE MINIMIZER REDUCING GRADIENT FROM 6342.13 TO 6.34213 PRESSURE: 2357 -4509.33 -118.593 -66.5077 -118.593 -4558.3 31.3914 -66.5077 31.3914 -4148.07 GPRESSURE: 2357 -4508.59 -123.081 -65.1886 -122.029 -4560.15 34.2215 -65.7103 32.4 -4144.02 ENERGY: 2357 2574.5484 3612.1733 5561.3456 9.9161 -90540.7809 2171.5092 0.0000 0.0000 0.0000 -76611.2883 0.0000 -76611.2883 -76611.2883 0.0000 -4405.2357 -4404.2524 329585.6008 -4405.2357 -4404.2524 PRESSURE: 2358 -4517.97 -122.657 -64.4734 -122.657 -4563.97 29.7108 -64.4734 29.7108 -4151.48 GPRESSURE: 2358 -4513.47 -127.218 -63.8661 -125.44 -4564.11 32.4727 -64.4337 30.1236 -4145.25 ENERGY: 2358 2576.2748 3615.8631 5561.3274 9.9421 -90548.5610 2173.0167 0.0000 0.0000 0.0000 -76612.1370 0.0000 -76612.1370 -76612.1370 0.0000 -4411.1413 -4407.6067 329585.6008 -4411.1413 -4407.6067 PRESSURE: 2359 -4537.48 -130.556 -60.4254 -130.556 -4577.68 26.3391 -60.4254 26.3391 -4160.42 GPRESSURE: 2359 -4523.2 -135.463 -61.1268 -132.235 -4572.04 28.925 -61.7817 25.5075 -4147.77 ENERGY: 2359 2584.0149 3624.6707 5561.3346 10.0379 -90564.1311 2176.4871 0.0000 0.0000 0.0000 -76607.5859 0.0000 -76607.5859 -76607.5859 0.0000 -4425.1947 -4414.3348 329585.6008 -4425.1947 -4414.3348 LINE MINIMIZER BRACKET: DX 0.000612946 0.00122589 DU -0.848728 4.55107 DUDX -2999.98 342.467 7035.58 PRESSURE: 2360 -4517.09 -122.267 -64.6636 -122.267 -4563.39 29.8645 -64.6636 29.8645 -4151.09 GPRESSURE: 2360 -4512.99 -126.817 -63.9867 -125.111 -4563.73 32.6334 -64.55 30.3371 -4145.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2576.0379 3615.4727 5561.3285 9.9388 -90547.7882 2172.8591 0.0000 0.0000 0.0000 -76612.1512 0.0000 -76612.1512 -76612.1512 0.0000 -4410.5235 -4407.2782 329585.6008 -4410.5235 -4407.2782 LINE MINIMIZER BRACKET: DX 0.000551652 6.12946e-05 DU -0.862887 0.0141591 DUDX -2999.98 8.1981 342.467 PRESSURE: 2361 -4516.27 -121.895 -64.8547 -121.895 -4562.81 30.0271 -64.8547 30.0271 -4150.76 GPRESSURE: 2361 -4512.54 -126.438 -64.1141 -124.796 -4563.34 32.8034 -64.6742 30.5537 -4144.99 ENERGY: 2361 2575.8369 3615.1254 5561.3297 9.9360 -90547.0704 2172.7186 0.0000 0.0000 0.0000 -76612.1238 0.0000 -76612.1238 -76612.1238 0.0000 -4409.9475 -4406.9557 329585.6008 -4409.9475 -4406.9557 LINE MINIMIZER BRACKET: DX 5.51652e-05 6.12946e-05 DU -0.0274076 0.0141591 DUDX -292.677 8.1981 342.467 PRESSURE: 2362 -4517 -122.225 -64.6805 -122.225 -4563.32 29.8827 -64.6805 29.8827 -4151.06 GPRESSURE: 2362 -4512.94 -126.775 -63.9971 -125.075 -4563.68 32.6523 -64.5601 30.3605 -4145.1 ENERGY: 2362 2576.0173 3615.4378 5561.3287 9.9385 -90547.7119 2172.8450 0.0000 0.0000 0.0000 -76612.1447 0.0000 -76612.1447 -76612.1447 0.0000 -4410.4603 -4407.2406 329585.6008 -4410.4603 -4407.2406 LINE MINIMIZER BRACKET: DX 5.51652e-06 6.12946e-05 DU -0.00648492 0.0141591 DUDX -21.8961 8.1981 342.467 PRESSURE: 2363 -4517.08 -122.264 -64.6659 -122.264 -4563.38 29.8666 -64.6659 29.8666 -4151.09 GPRESSURE: 2363 -4512.99 -126.815 -63.988 -125.109 -4563.73 32.6356 -64.5515 30.3396 -4145.11 ENERGY: 2363 2576.0359 3615.4692 5561.3286 9.9388 -90547.7811 2172.8577 0.0000 0.0000 0.0000 -76612.1511 0.0000 -76612.1511 -76612.1511 0.0000 -4410.5178 -4407.2751 329585.6008 -4410.5178 -4407.2751 LINE MINIMIZER BRACKET: DX 5.51652e-07 6.12946e-05 DU -7.95678e-05 0.0141591 DUDX 5.19222 8.1981 342.467 PRESSURE: 2364 -4517.09 -122.267 -64.6636 -122.267 -4563.39 29.8645 -64.6636 29.8645 -4151.09 GPRESSURE: 2364 -4512.99 -126.817 -63.9868 -125.111 -4563.73 32.6334 -64.55 30.3371 -4145.11 ENERGY: 2364 2576.0379 3615.4727 5561.3285 9.9388 -90547.7882 2172.8591 0.0000 0.0000 0.0000 -76612.1512 0.0000 -76612.1512 -76612.1512 0.0000 -4410.5235 -4407.2782 329585.6008 -4410.5235 -4407.2782 LINE MINIMIZER REDUCING GRADIENT FROM 5569.23 TO 5.56923 PRESSURE: 2365 -4503.68 -120.585 -66.3864 -120.585 -4554.98 31.3382 -66.3864 31.3382 -4135.34 GPRESSURE: 2365 -4505.11 -124.994 -65.735 -123.316 -4560.88 33.365 -66.7956 31.7546 -4135.76 ENERGY: 2365 2573.4305 3616.1239 5561.3062 9.9541 -90548.8885 2173.4965 0.0000 0.0000 0.0000 -76614.5773 0.0000 -76614.5773 -76614.5773 0.0000 -4398.0015 -4400.5836 329585.6008 -4398.0015 -4400.5836 PRESSURE: 2366 -4491.01 -118.916 -68.0847 -118.916 -4547.34 32.8576 -68.0847 32.8576 -4120.39 GPRESSURE: 2366 -4497.34 -123.242 -67.4258 -121.588 -4558.16 34.1263 -68.9828 33.1913 -4126.62 ENERGY: 2366 2572.1982 3617.2126 5561.3013 9.9878 -90550.0921 2174.2562 0.0000 0.0000 0.0000 -76615.1361 0.0000 -76615.1361 -76615.1361 0.0000 -4386.2470 -4394.0406 329585.6008 -4386.2470 -4394.0406 PRESSURE: 2367 -4467.45 -115.436 -71.4352 -115.436 -4534.13 35.9427 -71.4352 35.9427 -4092.44 GPRESSURE: 2367 -4481.75 -119.759 -70.6572 -118.162 -4552.87 35.6344 -73.1987 36.0509 -4108.49 ENERGY: 2367 2573.8526 3620.7007 5561.3431 10.1103 -90552.4973 2176.1413 0.0000 0.0000 0.0000 -76610.3494 0.0000 -76610.3494 -76610.3494 0.0000 -4364.6740 -4381.0390 329585.6008 -4364.6740 -4381.0390 LINE MINIMIZER BRACKET: DX 0.000617595 0.00123519 DU -0.558829 4.78675 DUDX -2432.22 699.574 6954.56 PRESSURE: 2368 -4493.71 -119.283 -67.7117 -119.283 -4548.94 32.5241 -67.7117 32.5241 -4123.56 GPRESSURE: 2368 -4499.02 -123.623 -67.0572 -121.962 -4558.75 33.9569 -68.507 32.8783 -4128.58 ENERGY: 2368 2572.3498 3616.9379 5561.3009 9.9788 -90549.8167 2174.0802 0.0000 0.0000 0.0000 -76615.1691 0.0000 -76615.1691 -76615.1691 0.0000 -4388.7393 -4395.4499 329585.6008 -4388.7393 -4395.4499 LINE MINIMIZER BRACKET: DX 0.00048295 0.000134645 DU -0.591845 0.0330163 DUDX -2432.22 17.1519 699.574 PRESSURE: 2369 -4494.71 -119.412 -67.5926 -119.412 -4549.53 32.4018 -67.5926 32.4018 -4124.73 GPRESSURE: 2369 -4499.65 -123.757 -66.9399 -122.095 -4558.97 33.8954 -68.3495 32.7632 -4129.3 ENERGY: 2369 2572.4200 3616.8445 5561.3009 9.9759 -90549.7328 2174.0184 0.0000 0.0000 0.0000 -76615.1730 0.0000 -76615.1730 -76615.1730 0.0000 -4389.6582 -4395.9728 329585.6008 -4389.6582 -4395.9728 LINE MINIMIZER BRACKET: DX 0.000434655 4.8295e-05 DU -0.595757 0.00391182 DUDX -2432.22 -227.648 17.1519 PRESSURE: 2370 -4494.34 -119.362 -67.6468 -119.362 -4549.3 32.4537 -67.6468 32.4537 -4124.29 GPRESSURE: 2370 -4499.41 -123.705 -66.993 -122.044 -4558.87 33.9251 -68.4179 32.8119 -4129.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2572.3931 3616.8786 5561.3009 9.9769 -90549.7559 2174.0411 0.0000 0.0000 0.0000 -76615.1651 0.0000 -76615.1651 -76615.1651 0.0000 -4389.3097 -4395.7706 329585.6008 -4389.3097 -4395.7706 LINE MINIMIZER BRACKET: DX 0.000434655 1.78104e-05 DU -0.595757 0.00792356 DUDX -2432.22 -227.648 -137.365 PRESSURE: 2371 -4494.71 -119.412 -67.5926 -119.412 -4549.53 32.4018 -67.5926 32.4018 -4124.73 GPRESSURE: 2371 -4499.65 -123.757 -66.9399 -122.095 -4558.97 33.8954 -68.3495 32.7632 -4129.3 ENERGY: 2371 2572.4200 3616.8445 5561.3009 9.9759 -90549.7328 2174.0184 0.0000 0.0000 0.0000 -76615.1730 0.0000 -76615.1730 -76615.1730 0.0000 -4389.6582 -4395.9728 329585.6008 -4389.6582 -4395.9728 LINE MINIMIZER REDUCING GRADIENT FROM 5718.17 TO 5.71817 PRESSURE: 2372 -4491.99 -118.831 -65.3762 -118.831 -4544.58 31.9791 -65.3762 31.9791 -4125.09 GPRESSURE: 2372 -4502.77 -121.432 -64.1098 -120.281 -4558.73 32.3526 -67.1123 32.0593 -4135.7 ENERGY: 2372 2569.5780 3616.5585 5561.2071 10.0092 -90549.6856 2174.7684 0.0000 0.0000 0.0000 -76617.5643 0.0000 -76617.5643 -76617.5643 0.0000 -4387.2180 -4399.0673 329585.6008 -4387.2180 -4399.0673 PRESSURE: 2373 -4489.97 -118.229 -63.1611 -118.229 -4540.44 31.6325 -63.1611 31.6325 -4126.06 GPRESSURE: 2373 -4506.02 -119.15 -61.2599 -118.514 -4558.73 30.8813 -65.8416 31.4274 -4142.19 ENERGY: 2373 2568.0134 3616.6944 5561.1327 10.0602 -90549.7211 2175.6287 0.0000 0.0000 0.0000 -76618.1918 0.0000 -76618.1918 -76618.1918 0.0000 -4385.4885 -4402.3117 329585.6008 -4385.4885 -4402.3117 PRESSURE: 2374 -4488.01 -116.866 -58.6727 -116.866 -4534.31 31.0268 -58.6727 31.0268 -4129.8 GPRESSURE: 2374 -4512.86 -114.623 -55.4197 -115.02 -4559.13 28.0058 -63.1453 30.2155 -4155.38 ENERGY: 2374 2568.7115 3618.2335 5561.0423 10.2152 -90549.9349 2177.6793 0.0000 0.0000 0.0000 -76614.0530 0.0000 -76614.0530 -76614.0530 0.0000 -4384.0398 -4409.1193 329585.6008 -4384.0398 -4409.1193 LINE MINIMIZER BRACKET: DX 0.000587134 0.00117427 DU -0.627472 4.13873 DUDX -2625.98 464.111 6643.32 PRESSURE: 2375 -4490.21 -118.33 -63.4792 -118.33 -4540.98 31.6915 -63.4792 31.6915 -4125.85 GPRESSURE: 2375 -4505.5 -119.501 -61.6763 -118.787 -4558.69 31.1119 -66.0183 31.5295 -4141.18 ENERGY: 2375 2568.1683 3616.6467 5561.1427 10.0513 -90549.6915 2175.4913 0.0000 0.0000 0.0000 -76618.1911 0.0000 -76618.1911 -76618.1911 0.0000 -4385.6825 -4401.7888 329585.6008 -4385.6825 -4401.7888 LINE MINIMIZER BRACKET: DX 8.88873e-05 0.00117427 DU -0.000666541 4.13873 DUDX -3.61258 464.111 6643.32 LINE MINIMIZER REDUCING GRADIENT FROM 5321.69 TO 5.32169 PRESSURE: 2376 -4492.65 -118.749 -62.6208 -118.749 -4547.82 31.5428 -62.6208 31.5428 -4126.39 GPRESSURE: 2376 -4502.63 -117.763 -60.385 -117.303 -4559.35 30.0164 -65.5976 31.4273 -4138.87 ENERGY: 2376 2569.7049 3615.2028 5561.0585 10.0336 -90552.7710 2176.2767 0.0000 0.0000 0.0000 -76620.4944 0.0000 -76620.4944 -76620.4944 0.0000 -4388.9554 -4400.2841 329585.6008 -4388.9554 -4400.2841 PRESSURE: 2377 -4495.63 -119.153 -61.7272 -119.153 -4555.18 31.4006 -61.7272 31.4006 -4127.47 GPRESSURE: 2377 -4499.78 -116.06 -59.0464 -115.85 -4559.97 28.936 -65.1181 31.3341 -4136.59 ENERGY: 2377 2572.3118 3614.1310 5560.9911 10.0283 -90555.8311 2177.1588 0.0000 0.0000 0.0000 -76621.2100 0.0000 -76621.2100 -76621.2100 0.0000 -4392.7600 -4398.7820 329585.6008 -4392.7600 -4398.7820 PRESSURE: 2378 -4503.36 -119.994 -59.9628 -119.994 -4571.84 31.0457 -59.9628 31.0457 -4131.25 GPRESSURE: 2378 -4494.28 -112.814 -56.3386 -113.111 -4561.51 26.731 -64.1162 31.0931 -4132.19 ENERGY: 2378 2580.7406 3613.1043 5560.9070 10.0545 -90562.0529 2179.2126 0.0000 0.0000 0.0000 -76618.0338 0.0000 -76618.0338 -76618.0338 0.0000 -4402.1510 -4395.9915 329585.6008 -4402.1510 -4395.9915 LINE MINIMIZER BRACKET: DX 0.000572232 0.00114446 DU -0.715653 3.1762 DUDX -2628.87 65.2544 5461.03 PRESSURE: 2379 -4495.3 -119.11 -61.8214 -119.11 -4554.4 31.4306 -61.8214 31.4306 -4127.29 GPRESSURE: 2379 -4500.05 -116.226 -59.1863 -115.991 -4559.89 29.06 -65.173 31.3579 -4136.77 ENERGY: 2379 2572.0029 3614.2215 5560.9970 10.0283 -90555.5016 2177.0663 0.0000 0.0000 0.0000 -76621.1856 0.0000 -76621.1856 -76621.1856 0.0000 -4392.3271 -4398.9041 329585.6008 -4392.3271 -4398.9041 LINE MINIMIZER BRACKET: DX 5.72232e-05 0.00114446 DU -0.0244046 3.1762 DUDX -204.26 65.2544 5461.03 PRESSURE: 2380 -4495.6 -119.147 -61.737 -119.147 -4555.1 31.4041 -61.737 31.4041 -4127.45 GPRESSURE: 2380 -4499.81 -116.075 -59.0607 -115.862 -4559.96 28.9489 -65.1236 31.337 -4136.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2572.2804 3614.1399 5560.9917 10.0283 -90555.8001 2177.1495 0.0000 0.0000 0.0000 -76621.2103 0.0000 -76621.2103 -76621.2103 0.0000 -4392.7188 -4398.7963 329585.6008 -4392.7188 -4398.7963 LINE MINIMIZER BRACKET: DX 5.15009e-05 5.72232e-06 DU -0.024618 0.000213413 DUDX -204.26 38.3022 65.2544 PRESSURE: 2381 -4495.58 -119.142 -61.7467 -119.142 -4555.04 31.4051 -61.7467 31.4051 -4127.43 GPRESSURE: 2381 -4499.85 -116.089 -59.0747 -115.875 -4559.96 28.9588 -65.13 31.3379 -4136.63 ENERGY: 2381 2572.2523 3614.1479 5560.9922 10.0283 -90555.7738 2177.1411 0.0000 0.0000 0.0000 -76621.2120 0.0000 -76621.2120 -76621.2120 0.0000 -4392.6836 -4398.8115 329585.6008 -4392.6836 -4398.8115 LINE MINIMIZER BRACKET: DX 4.63508e-05 5.15009e-06 DU -0.0263323 0.00171427 DUDX -204.26 14.0547 38.3022 PRESSURE: 2382 -4495.56 -119.14 -61.7553 -119.14 -4554.97 31.4057 -61.7553 31.4057 -4127.43 GPRESSURE: 2382 -4499.87 -116.105 -59.0871 -115.887 -4559.95 28.967 -65.1354 31.3378 -4136.65 ENERGY: 2382 2572.2270 3614.1552 5560.9927 10.0283 -90555.7496 2177.1336 0.0000 0.0000 0.0000 -76621.2128 0.0000 -76621.2128 -76621.2128 0.0000 -4392.6513 -4398.8241 329585.6008 -4392.6513 -4398.8241 LINE MINIMIZER BRACKET: DX 4.17157e-05 4.63508e-06 DU -0.0271339 0.000801637 DUDX -204.26 -7.77104 14.0547 PRESSURE: 2383 -4495.56 -119.141 -61.753 -119.141 -4554.98 31.4055 -61.753 31.4055 -4127.42 GPRESSURE: 2383 -4499.87 -116.103 -59.0845 -115.886 -4559.96 28.966 -65.1333 31.3379 -4136.64 ENERGY: 2383 2572.2295 3614.1544 5560.9926 10.0283 -90555.7511 2177.1344 0.0000 0.0000 0.0000 -76621.2118 0.0000 -76621.2118 -76621.2118 0.0000 -4392.6535 -4398.8219 329585.6008 -4392.6535 -4398.8219 LINE MINIMIZER BRACKET: DX 4.17157e-05 4.63508e-07 DU -0.0271339 0.000947653 DUDX -204.26 -7.77104 -5.5969 PRESSURE: 2384 -4495.56 -119.14 -61.7553 -119.14 -4554.97 31.4057 -61.7553 31.4057 -4127.43 GPRESSURE: 2384 -4499.87 -116.105 -59.0871 -115.887 -4559.95 28.9669 -65.1354 31.3378 -4136.65 ENERGY: 2384 2572.2270 3614.1552 5560.9927 10.0283 -90555.7496 2177.1336 0.0000 0.0000 0.0000 -76621.2128 0.0000 -76621.2128 -76621.2128 0.0000 -4392.6513 -4398.8241 329585.6008 -4392.6513 -4398.8241 LINE MINIMIZER REDUCING GRADIENT FROM 4869.52 TO 4.86952 PRESSURE: 2385 -4509.73 -120.935 -61.7662 -120.935 -4570 34.3012 -61.7662 34.3012 -4137.15 GPRESSURE: 2385 -4504.54 -118.695 -58.3593 -117.54 -4565.34 31.6201 -64.507 35.0722 -4136.24 ENERGY: 2385 2574.7096 3612.7653 5560.9244 9.9758 -90559.6207 2177.9028 0.0000 0.0000 0.0000 -76623.3428 0.0000 -76623.3428 -76623.3428 0.0000 -4405.6274 -4402.0434 329585.6008 -4405.6274 -4402.0434 PRESSURE: 2386 -4524.34 -122.734 -61.7543 -122.734 -4585.61 37.1509 -61.7543 37.1509 -4147.39 GPRESSURE: 2386 -4509.2 -121.321 -57.5863 -119.231 -4570.86 34.2242 -63.8313 38.7564 -4135.91 ENERGY: 2386 2578.1076 3611.6828 5560.8695 9.9394 -90563.5122 2178.7473 0.0000 0.0000 0.0000 -76624.1656 0.0000 -76624.1656 -76624.1656 0.0000 -4419.1124 -4405.3218 329585.6008 -4419.1124 -4405.3218 PRESSURE: 2387 -4555.38 -126.312 -61.6686 -126.312 -4618.24 42.84 -61.6686 42.84 -4169.48 GPRESSURE: 2387 -4518.98 -126.646 -55.9062 -122.676 -4581.93 39.4369 -62.3246 46.1202 -4135.53 ENERGY: 2387 2587.6563 3610.4382 5560.8001 9.9151 -90571.4329 2180.6622 0.0000 0.0000 0.0000 -76621.9610 0.0000 -76621.9610 -76621.9610 0.0000 -4447.7009 -4412.1468 329585.6008 -4447.7009 -4412.1468 LINE MINIMIZER BRACKET: DX 0.00057305 0.0011461 DU -0.822749 2.20452 DUDX -2586.7 -301.722 4275.7 PRESSURE: 2388 -4527.33 -123.105 -61.726 -123.105 -4588.78 37.7135 -61.726 37.7135 -4149.48 GPRESSURE: 2388 -4510.15 -121.864 -57.4034 -119.583 -4571.96 34.7394 -63.6658 39.4863 -4135.83 ENERGY: 2388 2578.8972 3611.5031 5560.8602 9.9340 -90564.2861 2178.9252 0.0000 0.0000 0.0000 -76624.1663 0.0000 -76624.1663 -76624.1663 0.0000 -4421.8626 -4405.9771 329585.6008 -4421.8626 -4405.9771 LINE MINIMIZER BRACKET: DX 0.00011461 0.00103149 DU -0.0007806 2.2053 DUDX -301.722 155.523 4275.7 PRESSURE: 2389 -4525.89 -122.929 -61.7424 -122.929 -4587.26 37.457 -61.7424 37.457 -4148.48 GPRESSURE: 2389 -4509.69 -121.605 -57.4937 -119.415 -4571.43 34.5057 -63.7478 39.1493 -4135.87 ENERGY: 2389 2578.5144 3611.5876 5560.8646 9.9365 -90563.9171 2178.8396 0.0000 0.0000 0.0000 -76624.1743 0.0000 -76624.1743 -76624.1743 0.0000 -4420.5448 -4405.6647 329585.6008 -4420.5448 -4405.6647 LINE MINIMIZER BRACKET: DX 5.97093e-05 5.49007e-05 DU -0.00876141 0.00798081 DUDX -301.722 -63.5205 155.523 PRESSURE: 2390 -4526.11 -122.954 -61.737 -122.954 -4587.49 37.4974 -61.737 37.4974 -4148.64 GPRESSURE: 2390 -4509.76 -121.642 -57.4771 -119.438 -4571.51 34.5426 -63.7328 39.2016 -4135.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2578.5721 3611.5746 5560.8639 9.9361 -90563.9725 2178.8526 0.0000 0.0000 0.0000 -76624.1732 0.0000 -76624.1732 -76624.1732 0.0000 -4420.7441 -4405.7117 329585.6008 -4420.7441 -4405.7117 LINE MINIMIZER BRACKET: DX 5.97093e-05 8.34733e-06 DU -0.00876141 0.00109992 DUDX -301.722 -63.5205 -30.237 PRESSURE: 2391 -4525.89 -122.929 -61.7424 -122.929 -4587.26 37.457 -61.7424 37.457 -4148.48 GPRESSURE: 2391 -4509.69 -121.605 -57.4937 -119.415 -4571.43 34.5057 -63.7478 39.1493 -4135.87 ENERGY: 2391 2578.5144 3611.5876 5560.8646 9.9365 -90563.9171 2178.8396 0.0000 0.0000 0.0000 -76624.1743 0.0000 -76624.1743 -76624.1743 0.0000 -4420.5448 -4405.6647 329585.6008 -4420.5448 -4405.6647 LINE MINIMIZER REDUCING GRADIENT FROM 5386.22 TO 5.38622 PRESSURE: 2392 -4520.34 -119.052 -64.6568 -119.052 -4579.98 37.7383 -64.6568 37.7383 -4146.02 GPRESSURE: 2392 -4503.66 -119.659 -59.9889 -117.066 -4564.41 34.9043 -66.3021 39.8271 -4131.84 ENERGY: 2392 2577.7639 3609.2575 5560.7443 9.8745 -90563.4190 2179.4058 0.0000 0.0000 0.0000 -76626.3730 0.0000 -76626.3730 -76626.3730 0.0000 -4415.4469 -4399.9685 329585.6008 -4415.4469 -4399.9685 PRESSURE: 2393 -4515.32 -115.125 -67.6082 -115.125 -4573.3 38.0235 -67.6082 38.0235 -4144.03 GPRESSURE: 2393 -4497.7 -117.687 -62.5059 -114.694 -4557.52 35.3138 -68.8726 40.5135 -4127.85 ENERGY: 2393 2577.9475 3607.2265 5560.6369 9.8322 -90562.9562 2180.0492 0.0000 0.0000 0.0000 -76627.2640 0.0000 -76627.2640 -76627.2640 0.0000 -4410.8847 -4394.3566 329585.6008 -4410.8847 -4394.3566 PRESSURE: 2394 -4506.78 -107.331 -73.4377 -107.331 -4561.5 38.5986 -73.4377 38.5986 -4141.48 GPRESSURE: 2394 -4485.89 -113.877 -67.4343 -110.09 -4543.92 36.1552 -73.8945 41.8892 -4120 ENERGY: 2394 2581.1175 3604.0618 5560.4605 9.8074 -90562.0388 2181.5677 0.0000 0.0000 0.0000 -76625.0238 0.0000 -76625.0238 -76625.0238 0.0000 -4403.2546 -4383.2671 329585.6008 -4403.2546 -4383.2671 LINE MINIMIZER BRACKET: DX 0.000525609 0.00105122 DU -0.891041 2.24024 DUDX -2861.21 -335.833 4718.93 PRESSURE: 2395 -4514.39 -114.35 -68.1739 -114.35 -4572.04 38.0779 -68.1739 38.0779 -4143.67 GPRESSURE: 2395 -4496.52 -117.305 -62.984 -114.232 -4556.16 35.3943 -69.359 40.6477 -4127.03 ENERGY: 2395 2578.0963 3606.8562 5560.6170 9.8261 -90562.8634 2180.1871 0.0000 0.0000 0.0000 -76627.2808 0.0000 -76627.2808 -76627.2808 0.0000 -4410.0314 -4393.2385 329585.6008 -4410.0314 -4393.2385 LINE MINIMIZER BRACKET: DX 0.000105122 0.000946096 DU -0.0167412 2.25698 DUDX -335.833 169.386 4718.93 PRESSURE: 2396 -4514.64 -114.552 -68.0199 -114.552 -4572.37 38.0731 -68.0199 38.0731 -4143.78 GPRESSURE: 2396 -4496.83 -117.406 -62.8527 -114.354 -4556.52 35.383 -69.226 40.6221 -4127.27 ENERGY: 2396 2578.0543 3606.9505 5560.6221 9.8276 -90562.9000 2180.1512 0.0000 0.0000 0.0000 -76627.2943 0.0000 -76627.2943 -76627.2943 0.0000 -4410.2643 -4393.5414 329585.6008 -4410.2643 -4393.5414 LINE MINIMIZER BRACKET: DX 7.80312e-05 2.70906e-05 DU -0.03028 0.0135388 DUDX -335.833 39.1576 169.386 PRESSURE: 2397 -4514.71 -114.609 -67.9779 -114.609 -4572.47 38.0684 -67.9779 38.0684 -4143.81 GPRESSURE: 2397 -4496.93 -117.434 -62.8173 -114.388 -4556.63 35.3763 -69.1899 40.6118 -4127.33 ENERGY: 2397 2578.0427 3606.9778 5560.6235 9.8280 -90562.9113 2180.1410 0.0000 0.0000 0.0000 -76627.2983 0.0000 -76627.2983 -76627.2983 0.0000 -4410.3325 -4393.6295 329585.6008 -4410.3325 -4393.6295 LINE MINIMIZER BRACKET: DX 7.02281e-05 7.80312e-06 DU -0.0342436 0.0039636 DUDX -335.833 1.64958 39.1576 LINE MINIMIZER REDUCING GRADIENT FROM 5642.56 TO 5.64256 PRESSURE: 2398 -4508.68 -117.148 -64.1994 -117.148 -4570.82 37.2305 -64.1994 37.2305 -4135.86 GPRESSURE: 2398 -4497.29 -120.908 -59.546 -118.099 -4560.57 35.2601 -65.414 39.8188 -4124.23 ENERGY: 2398 2576.1682 3605.1841 5560.5573 9.7919 -90562.0710 2180.8863 0.0000 0.0000 0.0000 -76629.4832 0.0000 -76629.4832 -76629.4832 0.0000 -4405.1165 -4394.0310 329585.6008 -4405.1165 -4394.0310 PRESSURE: 2399 -4503.14 -119.752 -60.3361 -119.752 -4569.66 36.4282 -60.3361 36.4282 -4128.41 GPRESSURE: 2399 -4497.69 -124.463 -56.1663 -121.903 -4564.55 35.1769 -61.5266 39.0609 -4121.21 ENERGY: 2399 2575.2464 3603.6713 5560.5021 9.7688 -90561.2323 2181.7067 0.0000 0.0000 0.0000 -76630.3369 0.0000 -76630.3369 -76630.3369 0.0000 -4400.4055 -4394.4819 329585.6008 -4400.4055 -4394.4819 PRESSURE: 2400 -4493.57 -124.921 -52.6667 -124.921 -4568.93 34.8641 -52.6667 34.8641 -4114.95 GPRESSURE: 2400 -4498.57 -131.589 -49.3921 -129.526 -4572.71 35.0521 -53.7211 37.5565 -4115.29 TIMING: 2400 CPU: 348.258, 0.14121/step Wall: 348.258, 0.14121/step, 0.0627598 hours remaining, 2579.031250 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 2576.2621 3601.4884 5560.4249 9.7612 -90559.5485 2183.5741 0.0000 0.0000 0.0000 -76628.0379 0.0000 -76628.0379 -76628.0379 0.0000 -4392.4837 -4395.5215 329585.6008 -4392.4837 -4395.5215 LINE MINIMIZER BRACKET: DX 0.000497947 0.000995894 DU -0.85372 2.29907 DUDX -2994.53 -345.478 4955.77 PRESSURE: 2401 -4502.07 -120.261 -59.5764 -120.261 -4569.45 36.2856 -59.5764 36.2856 -4126.97 GPRESSURE: 2401 -4497.74 -125.164 -55.501 -122.654 -4565.31 35.1778 -60.7584 38.925 -4120.59 ENERGY: 2401 2575.1764 3603.4024 5560.4924 9.7657 -90561.0397 2181.8799 0.0000 0.0000 0.0000 -76630.3229 0.0000 -76630.3229 -76630.3229 0.0000 -4399.4945 -4394.5484 329585.6008 -4399.4945 -4394.5484 LINE MINIMIZER BRACKET: DX 0.000497947 9.95894e-05 DU -0.85372 0.0140452 DUDX -2994.53 -345.478 184.475 PRESSURE: 2402 -4502.76 -119.927 -60.0651 -119.927 -4569.59 36.3666 -60.0651 36.3666 -4127.91 GPRESSURE: 2402 -4497.71 -124.706 -55.9285 -122.163 -4564.82 35.1658 -61.2518 39.0016 -4121 ENERGY: 2402 2575.2172 3603.5746 5560.4986 9.7676 -90561.1669 2181.7679 0.0000 0.0000 0.0000 -76630.3411 0.0000 -76630.3411 -76630.3411 0.0000 -4400.0833 -4394.5092 329585.6008 -4400.0833 -4394.5092 LINE MINIMIZER BRACKET: DX 3.53601e-05 6.42293e-05 DU -0.00414075 0.0181859 DUDX -345.478 -157.318 184.475 PRESSURE: 2403 -4502.64 -119.985 -59.9787 -119.985 -4569.56 36.3532 -59.9787 36.3532 -4127.74 GPRESSURE: 2403 -4497.72 -124.786 -55.8533 -122.249 -4564.91 35.1692 -61.1643 38.9887 -4120.93 ENERGY: 2403 2575.2088 3603.5435 5560.4975 9.7672 -90561.1489 2181.7878 0.0000 0.0000 0.0000 -76630.3441 0.0000 -76630.3441 -76630.3441 0.0000 -4399.9830 -4394.5216 329585.6008 -4399.9830 -4394.5216 LINE MINIMIZER BRACKET: DX 1.14703e-05 5.2759e-05 DU -0.00306894 0.0212548 DUDX -157.318 -96.2881 184.475 PRESSURE: 2404 -4502.59 -120.014 -59.9406 -120.014 -4569.55 36.3491 -59.9406 36.3491 -4127.67 GPRESSURE: 2404 -4497.73 -124.825 -55.8202 -122.291 -4564.95 35.1732 -61.126 38.9849 -4120.9 ENERGY: 2404 2575.2051 3603.5292 5560.4970 9.7671 -90561.1393 2181.7970 0.0000 0.0000 0.0000 -76630.3440 0.0000 -76630.3440 -76630.3440 0.0000 -4399.9354 -4394.5259 329585.6008 -4399.9354 -4394.5259 LINE MINIMIZER BRACKET: DX 1.14703e-05 5.2759e-06 DU -0.00306894 0.00011992 DUDX -157.318 -96.2881 -68.2132 PRESSURE: 2405 -4502.64 -119.985 -59.9787 -119.985 -4569.56 36.3532 -59.9787 36.3532 -4127.74 GPRESSURE: 2405 -4497.72 -124.786 -55.8533 -122.249 -4564.91 35.1692 -61.1643 38.9887 -4120.93 ENERGY: 2405 2575.2088 3603.5435 5560.4975 9.7672 -90561.1489 2181.7878 0.0000 0.0000 0.0000 -76630.3441 0.0000 -76630.3441 -76630.3441 0.0000 -4399.9830 -4394.5216 329585.6008 -4399.9830 -4394.5216 LINE MINIMIZER REDUCING GRADIENT FROM 5686.6 TO 5.6866 PRESSURE: 2406 -4497.59 -118.64 -60.8942 -118.64 -4564.87 35.977 -60.8942 35.977 -4126.95 GPRESSURE: 2406 -4494.01 -123.364 -57.4642 -120.242 -4561.71 35.645 -61.4953 38.278 -4118.63 ENERGY: 2406 2575.1548 3603.4491 5560.4541 9.7819 -90563.7496 2182.3378 0.0000 0.0000 0.0000 -76632.5719 0.0000 -76632.5719 -76632.5719 0.0000 -4396.4694 -4391.4500 329585.6008 -4396.4694 -4391.4500 PRESSURE: 2407 -4493.04 -117.296 -61.794 -117.296 -4560.64 35.6129 -61.794 35.6129 -4126.61 GPRESSURE: 2407 -4490.35 -121.962 -59.0489 -118.253 -4558.52 36.1439 -61.7917 37.5908 -4116.38 ENERGY: 2407 2575.8653 3603.6253 5560.4229 9.8108 -90566.3589 2182.9573 0.0000 0.0000 0.0000 -76633.6773 0.0000 -76633.6773 -76633.6773 0.0000 -4393.4321 -4388.4154 329585.6008 -4393.4321 -4388.4154 PRESSURE: 2408 -4485.33 -114.542 -63.5335 -114.542 -4553.63 34.7172 -63.5335 34.7172 -4127.28 GPRESSURE: 2408 -4483.05 -119.131 -62.0992 -114.243 -4552.22 37.0074 -62.2428 36.0707 -4111.98 ENERGY: 2408 2579.5835 3604.7888 5560.3970 9.9116 -90571.5706 2184.4056 0.0000 0.0000 0.0000 -76632.4842 0.0000 -76632.4842 -76632.4842 0.0000 -4388.7497 -4382.4153 329585.6008 -4388.7497 -4382.4153 LINE MINIMIZER BRACKET: DX 0.000487225 0.00097445 DU -1.10532 1.19309 DUDX -3390.37 -1092.39 3511.05 PRESSURE: 2409 -4491.06 -116.675 -62.175 -116.675 -4558.81 35.4038 -62.175 35.4038 -4126.59 GPRESSURE: 2409 -4488.62 -121.317 -59.7429 -117.331 -4557.02 36.3463 -61.8787 37.2325 -4115.31 ENERGY: 2409 2576.4657 3603.8023 5560.4124 9.8294 -90567.5818 2183.2736 0.0000 0.0000 0.0000 -76633.7984 0.0000 -76633.7984 -76633.7984 0.0000 -4392.1532 -4386.9834 329585.6008 -4392.1532 -4386.9834 LINE MINIMIZER BRACKET: DX 0.000229734 0.000744716 DU -0.121111 1.3142 DUDX -1092.39 -7.84036 3511.05 PRESSURE: 2410 -4490.44 -116.448 -62.3048 -116.448 -4558.23 35.3358 -62.3048 35.3358 -4126.61 GPRESSURE: 2410 -4488.07 -121.081 -59.9744 -117.008 -4556.53 36.4108 -61.9122 37.1168 -4114.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2576.6969 3603.8725 5560.4096 9.8361 -90567.9793 2183.3795 0.0000 0.0000 0.0000 -76633.7846 0.0000 -76633.7846 -76633.7846 0.0000 -4391.7621 -4386.5241 329585.6008 -4391.7621 -4386.5241 LINE MINIMIZER BRACKET: DX 0.000229734 7.44716e-05 DU -0.121111 0.0137574 DUDX -1092.39 -7.84036 343.8 PRESSURE: 2411 -4491 -116.654 -62.1891 -116.654 -4558.75 35.401 -62.1891 35.401 -4126.58 GPRESSURE: 2411 -4488.57 -121.294 -59.7663 -117.3 -4556.97 36.3567 -61.8835 37.2251 -4115.26 ENERGY: 2411 2576.4880 3603.8090 5560.4121 9.8301 -90567.6189 2183.2841 0.0000 0.0000 0.0000 -76633.7955 0.0000 -76633.7955 -76633.7955 0.0000 -4392.1104 -4386.9342 329585.6008 -4392.1104 -4386.9342 LINE MINIMIZER BRACKET: DX 0.000229734 7.44716e-06 DU -0.121111 0.00289799 DUDX -1092.39 -7.84036 27.3121 PRESSURE: 2412 -4491.06 -116.673 -62.1763 -116.673 -4558.81 35.4018 -62.1763 35.4018 -4126.59 GPRESSURE: 2412 -4488.62 -121.314 -59.7451 -117.327 -4557.02 36.3456 -61.8791 37.23 -4115.3 ENERGY: 2412 2576.4680 3603.8029 5560.4124 9.8295 -90567.5881 2183.2746 0.0000 0.0000 0.0000 -76633.8007 0.0000 -76633.8007 -76633.8007 0.0000 -4392.1519 -4386.9816 329585.6008 -4392.1519 -4386.9816 LINE MINIMIZER BRACKET: DX 7.44716e-07 6.70245e-06 DU -0.00230586 0.00520386 DUDX -7.84036 -4.32338 27.3121 LINE MINIMIZER REDUCING GRADIENT FROM 5092.28 TO 5.09228 PRESSURE: 2413 -4494.52 -117.586 -61.8478 -117.586 -4561.12 34.9941 -61.8478 34.9941 -4130.49 GPRESSURE: 2413 -4489.34 -121.615 -59.7808 -117.277 -4558.19 36.2783 -62.1068 36.7417 -4118.1 ENERGY: 2413 2577.5733 3605.0893 5560.4101 9.8759 -90572.6890 2183.9114 0.0000 0.0000 0.0000 -76635.8289 0.0000 -76635.8289 -76635.8289 0.0000 -4395.3770 -4388.5429 329585.6008 -4395.3770 -4388.5429 PRESSURE: 2414 -4498.41 -118.547 -61.4971 -118.547 -4563.9 34.5662 -61.4971 34.5662 -4134.72 GPRESSURE: 2414 -4490.07 -121.984 -59.7777 -117.29 -4559.44 36.209 -62.2912 36.2427 -4120.86 ENERGY: 2414 2579.3835 3606.5883 5560.4176 9.9366 -90577.7886 2184.6066 0.0000 0.0000 0.0000 -76636.8560 0.0000 -76636.8560 -76636.8560 0.0000 -4399.0110 -4390.1259 329585.6008 -4399.0110 -4390.1259 PRESSURE: 2415 -4507.55 -120.454 -60.8168 -120.454 -4570.68 33.6754 -60.8168 33.6754 -4144.45 GPRESSURE: 2415 -4491.75 -122.755 -59.7551 -117.342 -4562.02 36.0669 -62.6307 35.2316 -4126.53 ENERGY: 2415 2585.1182 3610.2247 5560.4618 10.1008 -90588.0317 2186.1717 0.0000 0.0000 0.0000 -76635.9544 0.0000 -76635.9544 -76635.9544 0.0000 -4407.5616 -4393.4339 329585.6008 -4407.5616 -4393.4339 LINE MINIMIZER BRACKET: DX 0.000495284 0.000990568 DU -1.02711 0.901602 DUDX -3094.28 -1096.68 2901.24 PRESSURE: 2416 -4500.77 -119.078 -61.3212 -119.078 -4565.58 34.3264 -61.3212 34.3264 -4137.33 GPRESSURE: 2416 -4490.55 -122.203 -59.7886 -117.308 -4560.13 36.1711 -62.4022 35.9685 -4122.51 ENERGY: 2416 2580.6706 3607.4973 5560.4258 9.9758 -90580.6241 2185.0111 0.0000 0.0000 0.0000 -76637.0436 0.0000 -76637.0436 -76637.0436 0.0000 -4401.2273 -4391.0617 329585.6008 -4401.2273 -4391.0617 LINE MINIMIZER BRACKET: DX 0.000270654 0.000719913 DU -0.18759 1.08919 DUDX -1096.68 -4.79562 2901.24 LINE MINIMIZER REDUCING GRADIENT FROM 5316.73 TO 5.31673 PRESSURE: 2417 -4493.9 -116.455 -60.6487 -116.455 -4560.47 32.1584 -60.6487 32.1584 -4130.84 GPRESSURE: 2417 -4489.06 -119.183 -60.147 -114.638 -4558.81 34.7865 -62.4054 34.136 -4121.37 ENERGY: 2417 2578.8324 3608.6940 5560.4027 9.9985 -90582.8184 2185.8546 0.0000 0.0000 0.0000 -76639.0361 0.0000 -76639.0361 -76639.0361 0.0000 -4395.0712 -4389.7489 329585.6008 -4395.0712 -4389.7489 PRESSURE: 2418 -4487.5 -113.831 -59.9572 -113.831 -4555.9 29.954 -59.9572 29.954 -4124.82 GPRESSURE: 2418 -4487.66 -116.172 -60.4683 -111.982 -4557.66 33.3743 -62.3622 32.2733 -4120.34 ENERGY: 2418 2577.6615 3610.0908 5560.3877 10.0309 -90585.0860 2186.7521 0.0000 0.0000 0.0000 -76640.1632 0.0000 -76640.1632 -76640.1632 0.0000 -4389.4075 -4388.5529 329585.6008 -4389.4075 -4388.5529 PRESSURE: 2419 -4475.87 -108.591 -58.5318 -108.591 -4547.9 25.6254 -58.5318 25.6254 -4113.96 GPRESSURE: 2419 -4484.87 -110.2 -61.0166 -106.711 -4555.34 30.6294 -62.1696 28.6251 -4118.41 ENERGY: 2419 2577.3209 3613.4838 5560.3816 10.1246 -90589.5722 2188.7085 0.0000 0.0000 0.0000 -76639.5527 0.0000 -76639.5527 -76639.5527 0.0000 -4379.2425 -4386.2069 329585.6008 -4379.2425 -4386.2069 LINE MINIMIZER BRACKET: DX 0.000469365 0.00093873 DU -1.12705 0.610492 DUDX -3339.69 -1363 2591.38 PRESSURE: 2420 -4483.34 -112.038 -59.4878 -112.038 -4552.99 28.5092 -59.4878 28.5092 -4120.98 GPRESSURE: 2420 -4486.66 -114.121 -60.6725 -110.175 -4556.84 32.4654 -62.319 31.0607 -4119.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2577.2474 3611.1498 5560.3821 10.0583 -90586.5929 2187.3903 0.0000 0.0000 0.0000 -76640.3651 0.0000 -76640.3651 -76640.3651 0.0000 -4385.7708 -4387.7294 329585.6008 -4385.7708 -4387.7294 LINE MINIMIZER BRACKET: DX 0.000317753 0.000620977 DU -0.201913 0.812405 DUDX -1363 -24.8223 2591.38 PRESSURE: 2421 -4482.58 -111.689 -59.3858 -111.689 -4552.45 28.2274 -59.3858 28.2274 -4120.25 GPRESSURE: 2421 -4486.5 -113.724 -60.7015 -109.825 -4556.69 32.2893 -62.3001 30.8224 -4119.56 ENERGY: 2421 2577.2022 3611.3675 5560.3814 10.0642 -90586.8998 2187.5178 0.0000 0.0000 0.0000 -76640.3668 0.0000 -76640.3668 -76640.3668 0.0000 -4385.0964 -4387.5854 329585.6008 -4385.0964 -4387.5854 LINE MINIMIZER BRACKET: DX 6.20977e-05 0.000558879 DU -0.0017168 0.814122 DUDX -24.8223 236.677 2591.38 PRESSURE: 2422 -4482.95 -111.847 -59.4313 -111.847 -4552.7 28.3589 -59.4313 28.3589 -4120.57 GPRESSURE: 2422 -4486.6 -113.905 -60.6881 -109.983 -4556.76 32.3733 -62.3092 30.9344 -4119.61 ENERGY: 2422 2577.2210 3611.2696 5560.3817 10.0615 -90586.7680 2187.4606 0.0000 0.0000 0.0000 -76640.3736 0.0000 -76640.3736 -76640.3736 0.0000 -4385.4040 -4387.6561 329585.6008 -4385.4040 -4387.6561 LINE MINIMIZER BRACKET: DX 3.42964e-05 2.78013e-05 DU -0.0085509 0.00683409 DUDX -24.8223 119.644 236.677 PRESSURE: 2423 -4483.02 -111.881 -59.4393 -111.881 -4552.76 28.3761 -59.4393 28.3761 -4120.65 GPRESSURE: 2423 -4486.62 -113.943 -60.6844 -110.017 -4556.79 32.3814 -62.3089 30.9482 -4119.64 ENERGY: 2423 2577.2250 3611.2501 5560.3817 10.0610 -90586.7518 2187.4492 0.0000 0.0000 0.0000 -76640.3848 0.0000 -76640.3848 -76640.3848 0.0000 -4385.4777 -4387.6820 329585.6008 -4385.4777 -4387.6820 LINE MINIMIZER BRACKET: DX 2.87358e-05 5.56059e-06 DU -0.0197248 0.0111739 DUDX -24.8223 96.2073 119.644 PRESSURE: 2424 -4483.05 -111.893 -59.4444 -111.893 -4552.79 28.3902 -59.4444 28.3902 -4120.69 GPRESSURE: 2424 -4486.63 -113.957 -60.6833 -110.03 -4556.8 32.3905 -62.3102 30.9604 -4119.64 ENERGY: 2424 2577.2272 3611.2400 5560.3818 10.0607 -90586.7374 2187.4433 0.0000 0.0000 0.0000 -76640.3845 0.0000 -76640.3845 -76640.3845 0.0000 -4385.5086 -4387.6885 329585.6008 -4385.5086 -4387.6885 LINE MINIMIZER BRACKET: DX 2.87358e-06 5.56059e-06 DU -0.000330632 0.0111739 DUDX 84.1093 96.2073 119.644 PRESSURE: 2425 -4483.02 -111.881 -59.4393 -111.881 -4552.76 28.3761 -59.4393 28.3761 -4120.65 GPRESSURE: 2425 -4486.62 -113.943 -60.6844 -110.017 -4556.79 32.3814 -62.3089 30.9482 -4119.64 ENERGY: 2425 2577.2250 3611.2501 5560.3817 10.0610 -90586.7518 2187.4492 0.0000 0.0000 0.0000 -76640.3848 0.0000 -76640.3848 -76640.3848 0.0000 -4385.4777 -4387.6820 329585.6008 -4385.4777 -4387.6820 LINE MINIMIZER REDUCING GRADIENT FROM 6728.6 TO 6.7286 PRESSURE: 2426 -4479.31 -112.766 -58.1395 -112.766 -4550.67 29.5685 -58.1395 29.5685 -4116.31 GPRESSURE: 2426 -4488.7 -115.16 -60.3168 -111.403 -4558.57 33.8049 -60.8602 31.567 -4120.46 ENERGY: 2426 2574.2876 3612.7400 5560.3159 10.0513 -90588.4187 2188.4999 0.0000 0.0000 0.0000 -76642.5241 0.0000 -76642.5241 -76642.5241 0.0000 -4382.0954 -4389.2424 329585.6008 -4382.0954 -4389.2424 PRESSURE: 2427 -4476.21 -113.65 -56.8295 -113.65 -4549.15 30.7374 -56.8295 30.7374 -4112.53 GPRESSURE: 2427 -4490.91 -116.396 -59.9224 -112.813 -4560.43 35.219 -59.3794 32.1749 -4121.39 ENERGY: 2427 2572.1868 3614.4770 5560.2626 10.0528 -90590.1372 2189.6116 0.0000 0.0000 0.0000 -76643.5464 0.0000 -76643.5464 -76643.5464 0.0000 -4379.2957 -4390.9115 329585.6008 -4379.2957 -4390.9115 PRESSURE: 2428 -4471.74 -115.338 -54.3023 -115.338 -4547.77 33.0621 -54.3023 33.0621 -4106.35 GPRESSURE: 2428 -4495.66 -118.852 -59.1826 -115.597 -4564.34 38.0789 -56.4446 33.4042 -4123.29 ENERGY: 2428 2570.4994 3618.6921 5560.1929 10.0894 -90593.5943 2192.0192 0.0000 0.0000 0.0000 -76642.1014 0.0000 -76642.1014 -76642.1014 0.0000 -4375.2860 -4394.4293 329585.6008 -4375.2860 -4394.4293 LINE MINIMIZER BRACKET: DX 0.000406346 0.000812692 DU -1.0224 1.44509 DUDX -3883.84 -1035.68 4672.24 PRESSURE: 2429 -4475.2 -113.969 -56.3623 -113.969 -4548.7 31.1443 -56.3623 31.1443 -4111.19 GPRESSURE: 2429 -4491.75 -116.849 -59.7884 -113.328 -4561.09 35.7192 -58.8443 32.3781 -4121.68 ENERGY: 2429 2571.6244 3615.1786 5560.2460 10.0562 -90590.7402 2190.0362 0.0000 0.0000 0.0000 -76643.5988 0.0000 -76643.5988 -76643.5988 0.0000 -4378.3619 -4391.5052 329585.6008 -4378.3619 -4391.5052 LINE MINIMIZER BRACKET: DX 0.000149563 0.000663129 DU -0.0523073 1.4974 DUDX -1035.68 13.3178 4672.24 PRESSURE: 2430 -4475.31 -113.94 -56.4186 -113.94 -4548.74 31.101 -56.4186 31.101 -4111.32 GPRESSURE: 2430 -4491.67 -116.805 -59.8112 -113.279 -4561.03 35.6666 -58.9075 32.3552 -4121.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2571.6755 3615.1069 5560.2476 10.0558 -90590.6820 2189.9934 0.0000 0.0000 0.0000 -76643.6028 0.0000 -76643.6028 -76643.6028 0.0000 -4378.4546 -4391.4480 329585.6008 -4378.4546 -4391.4480 LINE MINIMIZER BRACKET: DX 0.000134607 1.49563e-05 DU -0.0563091 0.00400175 DUDX -1035.68 -91.6217 13.3178 PRESSURE: 2431 -4475.29 -113.945 -56.411 -113.945 -4548.73 31.1039 -56.411 31.1039 -4111.3 GPRESSURE: 2431 -4491.68 -116.813 -59.8077 -113.286 -4561.03 35.6706 -58.899 32.3555 -4121.65 ENERGY: 2431 2571.6689 3615.1160 5560.2474 10.0558 -90590.6885 2189.9989 0.0000 0.0000 0.0000 -76643.6015 0.0000 -76643.6015 -76643.6015 0.0000 -4378.4417 -4391.4543 329585.6008 -4378.4417 -4391.4543 LINE MINIMIZER BRACKET: DX 0.000134607 1.90755e-06 DU -0.0563091 0.00126861 DUDX -1035.68 -91.6217 -78.233 PRESSURE: 2432 -4475.31 -113.94 -56.4186 -113.94 -4548.74 31.101 -56.4186 31.101 -4111.32 GPRESSURE: 2432 -4491.67 -116.805 -59.8112 -113.279 -4561.03 35.6666 -58.9075 32.3552 -4121.65 ENERGY: 2432 2571.6755 3615.1069 5560.2476 10.0558 -90590.6820 2189.9934 0.0000 0.0000 0.0000 -76643.6028 0.0000 -76643.6028 -76643.6028 0.0000 -4378.4546 -4391.4480 329585.6008 -4378.4546 -4391.4480 LINE MINIMIZER REDUCING GRADIENT FROM 5693.59 TO 5.69359 PRESSURE: 2433 -4477.11 -112.708 -57.6975 -112.708 -4547.95 32.3429 -57.6975 32.3429 -4114.01 GPRESSURE: 2433 -4490.11 -115.46 -60.6104 -112.344 -4557.18 35.1622 -59.8606 31.9047 -4122.54 ENERGY: 2433 2571.2507 3616.0225 5560.1660 9.9831 -90594.0208 2190.8750 0.0000 0.0000 0.0000 -76645.7233 0.0000 -76645.7233 -76645.7233 0.0000 -4379.6907 -4389.9435 329585.6008 -4379.6907 -4389.9435 PRESSURE: 2434 -4479.27 -111.51 -59.0551 -111.51 -4547.44 33.6107 -59.0551 33.6107 -4117.03 GPRESSURE: 2434 -4488.5 -114.162 -61.4843 -111.453 -4553.19 34.6892 -60.882 31.4842 -4123.38 ENERGY: 2434 2571.5350 3617.1433 5560.0983 9.9210 -90597.2544 2191.8054 0.0000 0.0000 0.0000 -76646.7515 0.0000 -76646.7515 -76646.7515 0.0000 -4381.2457 -4388.3569 329585.6008 -4381.2457 -4388.3569 PRESSURE: 2435 -4484.96 -109.056 -61.5639 -109.056 -4548.14 36.1194 -61.5639 36.1194 -4124.3 GPRESSURE: 2435 -4485.43 -111.536 -63.0127 -109.63 -4545.67 33.7201 -62.6691 30.6123 -4125.2 ENERGY: 2435 2574.2331 3619.9999 5560.0042 9.8284 -90603.8195 2193.8135 0.0000 0.0000 0.0000 -76645.9405 0.0000 -76645.9405 -76645.9405 0.0000 -4385.7989 -4385.4343 329585.6008 -4385.7989 -4385.4343 LINE MINIMIZER BRACKET: DX 0.000442904 0.000885807 DU -1.02815 0.810946 DUDX -3482.76 -1269.28 3166.63 PRESSURE: 2436 -4480.71 -110.799 -59.8091 -110.799 -4547.4 34.3619 -59.8091 34.3619 -4118.96 GPRESSURE: 2436 -4487.56 -113.397 -61.9535 -110.923 -4550.94 34.4287 -61.434 31.2545 -4123.88 ENERGY: 2436 2572.0259 3617.8886 5560.0652 9.8898 -90599.1346 2192.3684 0.0000 0.0000 0.0000 -76646.8968 0.0000 -76646.8968 -76646.8968 0.0000 -4382.3544 -4387.4587 329585.6008 -4382.3544 -4387.4587 LINE MINIMIZER BRACKET: DX 0.000257313 0.000628495 DU -0.145283 0.956228 DUDX -1269.28 18.1833 3166.63 PRESSURE: 2437 -4480.56 -110.867 -59.731 -110.867 -4547.41 34.2839 -59.731 34.2839 -4118.75 GPRESSURE: 2437 -4487.65 -113.47 -61.9028 -110.972 -4551.18 34.4506 -61.3767 31.2748 -4123.82 ENERGY: 2437 2571.9661 3617.8109 5560.0683 9.8927 -90598.9475 2192.3113 0.0000 0.0000 0.0000 -76646.8982 0.0000 -76646.8982 -76646.8982 0.0000 -4382.2379 -4387.5492 329585.6008 -4382.2379 -4387.5492 LINE MINIMIZER BRACKET: DX 0.000231581 2.57313e-05 DU -0.146675 0.001392 DUDX -1269.28 -110.633 18.1833 PRESSURE: 2438 -4480.6 -110.844 -59.755 -110.844 -4547.41 34.3112 -59.755 34.3112 -4118.82 GPRESSURE: 2438 -4487.61 -113.445 -61.918 -110.956 -4551.1 34.4449 -61.3935 31.269 -4123.84 ENERGY: 2438 2571.9859 3617.8369 5560.0673 9.8917 -90599.0072 2192.3304 0.0000 0.0000 0.0000 -76646.8949 0.0000 -76646.8949 -76646.8949 0.0000 -4382.2732 -4387.5152 329585.6008 -4382.2732 -4387.5152 LINE MINIMIZER BRACKET: DX 0.000231581 8.64056e-06 DU -0.146675 0.00320874 DUDX -1269.28 -110.633 -67.3845 PRESSURE: 2439 -4480.56 -110.867 -59.731 -110.867 -4547.41 34.2839 -59.731 34.2839 -4118.75 GPRESSURE: 2439 -4487.65 -113.47 -61.9028 -110.972 -4551.18 34.4506 -61.3767 31.2748 -4123.82 ENERGY: 2439 2571.9661 3617.8109 5560.0683 9.8927 -90598.9475 2192.3113 0.0000 0.0000 0.0000 -76646.8982 0.0000 -76646.8982 -76646.8982 0.0000 -4382.2379 -4387.5492 329585.6008 -4382.2379 -4387.5492 LINE MINIMIZER REDUCING GRADIENT FROM 5046.52 TO 5.04652 PRESSURE: 2440 -4488.67 -113.08 -58.8465 -113.08 -4554.84 35.9257 -58.8465 35.9257 -4122.33 GPRESSURE: 2440 -4491.05 -114.981 -60.1092 -113.129 -4554.12 35.1289 -60.159 32.0137 -4123.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2573.1847 3617.5386 5559.9926 9.8336 -90602.7926 2193.4215 0.0000 0.0000 0.0000 -76648.8216 0.0000 -76648.8216 -76648.8216 0.0000 -4388.6131 -4389.5382 329585.6008 -4388.6131 -4389.5382 PRESSURE: 2441 -4497.28 -115.252 -57.9754 -115.252 -4562.62 37.6124 -57.9754 37.6124 -4126.34 GPRESSURE: 2441 -4494.6 -116.475 -58.3208 -115.271 -4557.06 35.8647 -58.9419 32.8098 -4123.18 ENERGY: 2441 2574.9266 3617.4551 5559.9269 9.7840 -90606.6836 2194.5697 0.0000 0.0000 0.0000 -76650.0212 0.0000 -76650.0212 -76650.0212 0.0000 -4395.4156 -4391.6137 329585.6008 -4395.4156 -4391.6137 PRESSURE: 2442 -4515.73 -119.718 -56.281 -119.718 -4579.44 40.926 -56.281 40.926 -4135.37 GPRESSURE: 2442 -4501.89 -119.653 -54.7622 -119.739 -4563.14 37.2989 -56.5148 34.3572 -4122.7 ENERGY: 2442 2579.9810 3617.8546 5559.8253 9.7132 -90614.5006 2196.9817 0.0000 0.0000 0.0000 -76650.1448 0.0000 -76650.1448 -76650.1448 0.0000 -4410.1818 -4395.9105 329585.6008 -4410.1818 -4395.9105 PRESSURE: 2443 -4557.27 -128.546 -53.0615 -128.546 -4617.52 47.6087 -53.0615 47.6087 -4157.33 GPRESSURE: 2443 -4516.99 -126.196 -47.7515 -128.833 -4575.47 40.3125 -51.6757 37.5649 -4121.84 ENERGY: 2443 2596.3805 3620.9191 5559.7413 9.6839 -90630.0063 2202.2789 0.0000 0.0000 0.0000 -76641.0026 0.0000 -76641.0026 -76641.0026 0.0000 -4444.0401 -4404.7660 329585.6008 -4444.0401 -4404.7660 LINE MINIMIZER BRACKET: DX 0.000911565 0.00182313 DU -0.123573 9.1422 DUDX -1703.32 1644.84 8367.86 PRESSURE: 2444 -4507.01 -117.687 -57.0732 -117.687 -4571.43 39.3761 -57.0732 39.3761 -4131.06 GPRESSURE: 2444 -4498.49 -118.203 -56.4179 -117.695 -4560.27 36.613 -57.6511 33.6181 -4122.94 ENERGY: 2444 2577.3860 3617.5762 5559.8672 9.7413 -90610.8822 2195.8482 0.0000 0.0000 0.0000 -76650.4633 0.0000 -76650.4633 -76650.4633 0.0000 -4403.1665 -4393.8997 329585.6008 -4403.1665 -4393.8997 LINE MINIMIZER BRACKET: DX 0.000490486 0.000421078 DU -0.442035 0.318462 DUDX -1703.32 97.2835 1644.84 PRESSURE: 2445 -4505.98 -117.455 -57.1808 -117.455 -4570.54 39.1967 -57.1808 39.1967 -4130.56 GPRESSURE: 2445 -4498.07 -118.042 -56.6256 -117.463 -4559.96 36.5353 -57.7996 33.5337 -4122.95 ENERGY: 2445 2577.1128 3617.5542 5559.8727 9.7450 -90610.4511 2195.7184 0.0000 0.0000 0.0000 -76650.4480 0.0000 -76650.4480 -76650.4480 0.0000 -4402.3588 -4393.6557 329585.6008 -4402.3588 -4393.6557 LINE MINIMIZER BRACKET: DX 4.90486e-05 0.000421078 DU -0.0152688 0.318462 DUDX -82.8735 97.2835 1644.84 PRESSURE: 2446 -4506.88 -117.665 -57.0931 -117.665 -4571.32 39.3536 -57.0931 39.3536 -4131 GPRESSURE: 2446 -4498.44 -118.19 -56.4499 -117.673 -4560.23 36.6025 -57.6761 33.6066 -4122.94 ENERGY: 2446 2577.3531 3617.5735 5559.8679 9.7417 -90610.8312 2195.8328 0.0000 0.0000 0.0000 -76650.4622 0.0000 -76650.4622 -76650.4622 0.0000 -4403.0705 -4393.8709 329585.6008 -4403.0705 -4393.8709 LINE MINIMIZER BRACKET: DX 5.83923e-06 0.000421078 DU -0.0010514 0.318462 DUDX 75.8312 97.2835 1644.84 PRESSURE: 2447 -4507.01 -117.687 -57.0732 -117.687 -4571.43 39.3761 -57.0732 39.3761 -4131.06 GPRESSURE: 2447 -4498.49 -118.203 -56.4179 -117.695 -4560.27 36.613 -57.6511 33.6181 -4122.94 ENERGY: 2447 2577.3860 3617.5762 5559.8672 9.7413 -90610.8822 2195.8482 0.0000 0.0000 0.0000 -76650.4633 0.0000 -76650.4633 -76650.4633 0.0000 -4403.1665 -4393.8997 329585.6008 -4403.1665 -4393.8997 LINE MINIMIZER REDUCING GRADIENT FROM 6162.98 TO 6.16298 PRESSURE: 2448 -4501 -110.525 -60.5577 -110.525 -4568.74 38.9109 -60.5577 38.9109 -4125.19 GPRESSURE: 2448 -4494.72 -110.846 -59.3248 -110.768 -4561.26 37.9755 -59.8144 34.4397 -4118.28 ENERGY: 2448 2577.5459 3614.6467 5559.7130 9.7154 -90612.3522 2197.5207 0.0000 0.0000 0.0000 -76653.2105 0.0000 -76653.2105 -76653.2105 0.0000 -4398.3096 -4391.4219 329585.6008 -4398.3096 -4391.4219 PRESSURE: 2449 -4496.98 -103.421 -64.0255 -103.421 -4568.01 38.5093 -64.0255 38.5093 -4121.21 GPRESSURE: 2449 -4491.27 -103.613 -62.1885 -103.954 -4562.47 39.4261 -61.8986 35.3273 -4113.94 ENERGY: 2449 2580.8398 3612.6676 5559.5950 9.7293 -90613.8317 2199.3661 0.0000 0.0000 0.0000 -76651.6340 0.0000 -76651.6340 -76651.6340 0.0000 -4395.4031 -4389.2289 329585.6008 -4395.4031 -4389.2289 LINE MINIMIZER BRACKET: DX 0.000789658 0.000789658 DU -2.74728 1.57652 DUDX -6162.98 -715.575 4744.15 PRESSURE: 2450 -4500.39 -109.586 -60.992 -109.586 -4568.55 38.8328 -60.992 38.8328 -4124.59 GPRESSURE: 2450 -4494.29 -109.885 -59.6825 -109.863 -4561.42 38.1402 -60.068 34.5329 -4117.73 TIMING: 2450 CPU: 355.401, 0.142852/step Wall: 355.401, 0.142852/step, 0.0615058 hours remaining, 2579.058594 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: 2450 2577.8009 3614.3312 5559.6953 9.7149 -90612.5699 2197.7542 0.0000 0.0000 0.0000 -76653.2734 0.0000 -76653.2734 -76653.2734 0.0000 -4397.8416 -4391.1435 329585.6008 -4397.8416 -4391.1435 LINE MINIMIZER BRACKET: DX 0.000104176 0.000685481 DU -0.062853 1.63937 DUDX -715.575 3.93781 4744.15 LINE MINIMIZER REDUCING GRADIENT FROM 5037.36 TO 5.03736 PRESSURE: 2451 -4491.39 -110.667 -61.6755 -110.667 -4557.61 38.1125 -61.6755 38.1125 -4119.38 GPRESSURE: 2451 -4490.02 -111.286 -60.5581 -111.267 -4556.18 38.6038 -60.813 35.1606 -4115.87 ENERGY: 2451 2576.2157 3612.2068 5559.6318 9.7251 -90610.9946 2198.2168 0.0000 0.0000 0.0000 -76654.9983 0.0000 -76654.9983 -76654.9983 0.0000 -4389.4603 -4387.3576 329585.6008 -4389.4603 -4387.3576 PRESSURE: 2452 -4482.93 -111.732 -62.318 -111.732 -4547.2 37.3798 -62.318 37.3798 -4114.61 GPRESSURE: 2452 -4485.95 -112.69 -61.4005 -112.676 -4551.12 39.0587 -61.5098 35.7793 -4114.11 ENERGY: 2452 2575.2212 3610.2808 5559.5763 9.7428 -90609.5126 2198.7126 0.0000 0.0000 0.0000 -76655.9790 0.0000 -76655.9790 -76655.9790 0.0000 -4381.5812 -4383.7284 329585.6008 -4381.5812 -4383.7284 PRESSURE: 2453 -4467.11 -113.862 -63.5374 -113.862 -4527.64 35.9102 -63.5374 35.9102 -4106.02 GPRESSURE: 2453 -4477.87 -115.558 -63.0299 -115.54 -4541.14 39.9932 -62.8432 37.0355 -4110.58 ENERGY: 2453 2575.0040 3607.0244 5559.4891 9.8007 -90606.4863 2199.8052 0.0000 0.0000 0.0000 -76655.3630 0.0000 -76655.3630 -76655.3630 0.0000 -4366.9271 -4376.5342 329585.6008 -4366.9271 -4376.5342 LINE MINIMIZER BRACKET: DX 0.000435185 0.000870371 DU -0.980626 0.615937 DUDX -3125.57 -1212.66 2618.69 PRESSURE: 2454 -4477.73 -112.402 -62.6937 -112.402 -4540.84 36.9495 -62.6937 36.9495 -4111.74 GPRESSURE: 2454 -4483.35 -113.585 -61.9036 -113.573 -4547.93 39.3811 -61.9201 36.2066 -4112.98 ENERGY: 2454 2574.8973 3609.1668 5559.5453 9.7579 -90608.5444 2199.0429 0.0000 0.0000 0.0000 -76656.1343 0.0000 -76656.1343 -76656.1343 0.0000 -4376.7699 -4381.4214 329585.6008 -4376.7699 -4381.4214 LINE MINIMIZER BRACKET: DX 0.000274813 0.000595558 DU -0.155304 0.771241 DUDX -1212.66 -3.71433 2618.69 LINE MINIMIZER REDUCING GRADIENT FROM 5074.39 TO 5.07439 PRESSURE: 2455 -4478.83 -113.755 -61.8916 -113.755 -4542.26 36.5452 -61.8916 36.5452 -4112.18 GPRESSURE: 2455 -4481.28 -114.689 -61.207 -114.797 -4546.75 39.0095 -61.2266 36.2149 -4110.99 ENERGY: 2455 2575.6223 3607.6328 5559.4682 9.7579 -90610.2784 2199.8907 0.0000 0.0000 0.0000 -76657.9066 0.0000 -76657.9066 -76657.9066 0.0000 -4377.7553 -4379.6715 329585.6008 -4377.7553 -4379.6715 PRESSURE: 2456 -4480.33 -115.089 -61.0622 -115.089 -4544.01 36.1914 -61.0622 36.1914 -4113.12 GPRESSURE: 2456 -4479.28 -115.795 -60.4843 -116.022 -4545.53 38.6926 -60.4994 36.273 -4109.18 ENERGY: 2456 2576.8346 3606.2660 5559.3974 9.7639 -90612.0482 2200.7685 0.0000 0.0000 0.0000 -76659.0178 0.0000 -76659.0178 -76659.0178 0.0000 -4379.1531 -4377.9986 329585.6008 -4379.1531 -4377.9986 PRESSURE: 2457 -4484.48 -117.633 -59.3364 -117.633 -4548.86 35.4157 -59.3364 35.4157 -4115.87 GPRESSURE: 2457 -4475.47 -117.948 -58.9772 -118.411 -4543.39 38.0229 -58.9688 36.3414 -4105.5 ENERGY: 2457 2580.7235 3604.0342 5559.2751 9.7936 -90615.5995 2202.6165 0.0000 0.0000 0.0000 -76659.1566 0.0000 -76659.1566 -76659.1566 0.0000 -4383.0710 -4374.7839 329585.6008 -4383.0710 -4374.7839 PRESSURE: 2458 -4497.4 -122.612 -55.7661 -122.612 -4563.17 34.057 -55.7661 34.057 -4125.55 GPRESSURE: 2458 -4468.51 -122.387 -55.9038 -123.32 -4539.46 36.9799 -55.8089 36.738 -4098.49 ENERGY: 2458 2594.3777 3601.5818 5559.1081 9.9226 -90622.7357 2206.6978 0.0000 0.0000 0.0000 -76651.0477 0.0000 -76651.0477 -76651.0477 0.0000 -4395.3708 -4368.8210 329585.6008 -4395.3708 -4368.8210 LINE MINIMIZER BRACKET: DX 0.000841736 0.00168347 DU -0.138737 8.10884 DUDX -1792.67 1500.55 8132.64 PRESSURE: 2459 -4482.42 -116.451 -60.149 -116.451 -4546.51 35.7293 -60.149 35.7293 -4114.48 GPRESSURE: 2459 -4477.15 -116.934 -59.6888 -117.288 -4544.36 38.2837 -59.692 36.2727 -4107.16 ENERGY: 2459 2578.7297 3604.9567 5559.3270 9.7773 -90614.0102 2201.7686 0.0000 0.0000 0.0000 -76659.4509 0.0000 -76659.4509 -76659.4509 0.0000 -4381.1355 -4376.2264 329585.6008 -4381.1355 -4376.2264 LDB: ============= START OF LOAD BALANCING ============== 381.132 LDB: ============== END OF LOAD BALANCING =============== 381.132 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 381.133 LINE MINIMIZER BRACKET: DX 0.000462521 0.000379214 DU -0.433091 0.294354 DUDX -1792.67 15.3646 1500.55 PRESSURE: 2460 -4482.19 -116.311 -60.2445 -116.311 -4546.25 35.7573 -60.2445 35.7573 -4114.34 GPRESSURE: 2460 -4477.37 -116.815 -59.7717 -117.155 -4544.49 38.304 -59.7767 36.2535 -4107.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2578.5136 3605.0786 5559.3337 9.7756 -90613.8207 2201.6669 0.0000 0.0000 0.0000 -76659.4523 0.0000 -76659.4523 -76659.4523 0.0000 -4380.9250 -4376.4097 329585.6008 -4380.9250 -4376.4097 LINE MINIMIZER BRACKET: DX 0.000416269 4.62521e-05 DU -0.434478 0.00138695 DUDX -1792.67 -165.607 15.3646 PRESSURE: 2461 -4482.27 -116.368 -60.1974 -116.368 -4546.35 35.7436 -60.1974 35.7436 -4114.39 GPRESSURE: 2461 -4477.26 -116.863 -59.7307 -117.209 -4544.43 38.2935 -59.7341 36.26 -4107.28 ENERGY: 2461 2578.6044 3605.0268 5559.3309 9.7763 -90613.8937 2201.7099 0.0000 0.0000 0.0000 -76659.4455 0.0000 -76659.4455 -76659.4455 0.0000 -4381.0049 -4376.3236 329585.6008 -4381.0049 -4376.3236 LINE MINIMIZER BRACKET: DX 0.000416269 1.95806e-05 DU -0.434478 0.00685686 DUDX -1792.67 -165.607 -89.0138 PRESSURE: 2462 -4482.19 -116.311 -60.2445 -116.311 -4546.25 35.7573 -60.2445 35.7573 -4114.34 GPRESSURE: 2462 -4477.37 -116.815 -59.7717 -117.155 -4544.49 38.304 -59.7767 36.2535 -4107.38 ENERGY: 2462 2578.5136 3605.0786 5559.3337 9.7756 -90613.8207 2201.6669 0.0000 0.0000 0.0000 -76659.4523 0.0000 -76659.4523 -76659.4523 0.0000 -4380.9250 -4376.4097 329585.6008 -4380.9250 -4376.4097 LINE MINIMIZER REDUCING GRADIENT FROM 5134.85 TO 5.13485 PRESSURE: 2463 -4491.39 -115.893 -59.586 -115.893 -4555.04 33.9855 -59.586 33.9855 -4117.49 GPRESSURE: 2463 -4475.47 -114.759 -59.9629 -115.869 -4542.02 35.3479 -59.3119 33.6467 -4102.04 ENERGY: 2463 2582.4751 3604.7977 5559.2084 9.7446 -90622.1141 2203.5079 0.0000 0.0000 0.0000 -76662.3805 0.0000 -76662.3805 -76662.3805 0.0000 -4387.9740 -4373.1783 329585.6008 -4387.9740 -4373.1783 PRESSURE: 2464 -4502.12 -115.422 -58.986 -115.422 -4565.27 32.1582 -58.986 32.1582 -4122.07 GPRESSURE: 2464 -4473.79 -112.737 -60.2423 -114.609 -4539.64 32.3365 -58.9206 30.9776 -4096.92 ENERGY: 2464 2588.4547 3605.0860 5559.1103 9.7415 -90630.4170 2205.4600 0.0000 0.0000 0.0000 -76662.5646 0.0000 -76662.5646 -76662.5646 0.0000 -4396.4848 -4370.1162 329585.6008 -4396.4848 -4370.1162 PRESSURE: 2465 -4528.47 -114.567 -57.531 -114.567 -4590.05 28.5281 -57.531 28.5281 -4135.15 GPRESSURE: 2465 -4471.4 -108.999 -60.6757 -112.411 -4535.14 26.3288 -57.9493 25.6308 -4086.95 ENERGY: 2465 2606.4813 3607.3693 5558.9958 9.8216 -90647.0620 2209.7177 0.0000 0.0000 0.0000 -76654.6762 0.0000 -76654.6762 -76654.6762 0.0000 -4417.8889 -4364.4965 329585.6008 -4417.8889 -4364.4965 LINE MINIMIZER BRACKET: DX 0.000831377 0.00166275 DU -0.184047 7.88835 DUDX -1852.15 1439.21 8059.43 PRESSURE: 2466 -4497.28 -115.627 -59.2585 -115.627 -4560.67 32.9355 -59.2585 32.9355 -4119.9 GPRESSURE: 2466 -4474.49 -113.607 -60.1318 -115.144 -4540.67 33.6274 -59.1037 32.1201 -4099.1 ENERGY: 2466 2585.6156 3604.8912 5559.1494 9.7393 -90626.8141 2204.6001 0.0000 0.0000 0.0000 -76662.8184 0.0000 -76662.8184 -76662.8184 0.0000 -4392.6132 -4371.4180 329585.6008 -4392.6132 -4371.4180 LINE MINIMIZER BRACKET: DX 0.000471105 0.000360272 DU -0.437922 0.253875 DUDX -1852.15 11.6109 1439.21 PRESSURE: 2467 -4496.66 -115.657 -59.2976 -115.657 -4560.05 33.0366 -59.2976 33.0366 -4119.63 GPRESSURE: 2467 -4474.58 -113.724 -60.1217 -115.22 -4540.77 33.7954 -59.1302 32.2691 -4099.38 ENERGY: 2467 2585.2724 3604.8736 5559.1549 9.7395 -90626.3319 2204.4893 0.0000 0.0000 0.0000 -76662.8023 0.0000 -76662.8023 -76662.8023 0.0000 -4392.1140 -4371.5779 329585.6008 -4392.1140 -4371.5779 LINE MINIMIZER BRACKET: DX 4.71105e-05 0.000360272 DU -0.0161376 0.253875 DUDX -174.893 11.6109 1439.21 PRESSURE: 2468 -4497.22 -115.633 -59.2642 -115.633 -4560.6 32.9483 -59.2642 32.9483 -4119.87 GPRESSURE: 2468 -4474.5 -113.621 -60.1325 -115.155 -4540.68 33.6468 -59.108 32.1374 -4099.13 ENERGY: 2468 2585.5810 3604.8893 5559.1500 9.7394 -90626.7690 2204.5890 0.0000 0.0000 0.0000 -76662.8203 0.0000 -76662.8203 -76662.8203 0.0000 -4392.5666 -4371.4375 329585.6008 -4392.5666 -4371.4375 LINE MINIMIZER BRACKET: DX 4.23995e-05 4.71105e-06 DU -0.0180066 0.00186901 DUDX -174.893 -7.03056 11.6109 PRESSURE: 2469 -4497.23 -115.632 -59.2631 -115.632 -4560.61 32.9477 -59.2631 32.9477 -4119.88 GPRESSURE: 2469 -4474.5 -113.619 -60.132 -115.154 -4540.68 33.6456 -59.107 32.1363 -4099.13 ENERGY: 2469 2585.5844 3604.8895 5559.1499 9.7394 -90626.7730 2204.5901 0.0000 0.0000 0.0000 -76662.8197 0.0000 -76662.8197 -76662.8197 0.0000 -4392.5708 -4371.4351 329585.6008 -4392.5708 -4371.4351 LINE MINIMIZER BRACKET: DX 4.23995e-05 4.71105e-07 DU -0.0180066 0.000638268 DUDX -174.893 -7.03056 -5.16443 PRESSURE: 2470 -4497.22 -115.633 -59.2642 -115.633 -4560.6 32.9483 -59.2642 32.9483 -4119.87 GPRESSURE: 2470 -4474.5 -113.621 -60.1325 -115.155 -4540.68 33.6468 -59.108 32.1374 -4099.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2585.5810 3604.8893 5559.1500 9.7394 -90626.7690 2204.5890 0.0000 0.0000 0.0000 -76662.8203 0.0000 -76662.8203 -76662.8203 0.0000 -4392.5666 -4371.4375 329585.6008 -4392.5666 -4371.4375 LINE MINIMIZER REDUCING GRADIENT FROM 6163.88 TO 6.16388 PRESSURE: 2471 -4494.73 -118.686 -61.1301 -118.686 -4562.4 30.9968 -61.1301 30.9968 -4128.99 GPRESSURE: 2471 -4477.4 -115.16 -62.1241 -117.101 -4546.42 31.5696 -61.1028 30.9853 -4110.76 ENERGY: 2471 2583.8775 3606.1486 5559.0368 9.7423 -90631.1199 2206.5114 0.0000 0.0000 0.0000 -76665.8032 0.0000 -76665.8032 -76665.8032 0.0000 -4395.3750 -4378.1930 329585.6008 -4395.3750 -4378.1930 PRESSURE: 2472 -4494.05 -121.758 -62.8773 -121.758 -4565.98 28.885 -62.8773 28.885 -4139.81 GPRESSURE: 2472 -4480.57 -116.812 -64.042 -119.168 -4552.3 29.3475 -63.0112 29.6702 -4122.62 ENERGY: 2472 2584.3435 3608.0958 5558.9503 9.7796 -90635.5196 2208.5895 0.0000 0.0000 0.0000 -76665.7609 0.0000 -76665.7609 -76665.7609 0.0000 -4399.9456 -4385.1650 329585.6008 -4399.9456 -4385.1650 LINE MINIMIZER BRACKET: DX 0.000734486 0.000734486 DU -2.98293 0.0423179 DUDX -6163.88 -2028.01 2116.74 PRESSURE: 2473 -4494.15 -120.178 -62 -120.178 -4563.91 29.971 -62 29.971 -4134.06 GPRESSURE: 2473 -4478.88 -115.949 -63.0716 -118.092 -4549.26 30.4866 -62.0443 30.3469 -4116.52 ENERGY: 2473 2583.8331 3607.0094 5558.9914 9.7561 -90633.2500 2207.5019 0.0000 0.0000 0.0000 -76666.1581 0.0000 -76666.1581 -76666.1581 0.0000 -4397.3741 -4381.5533 329585.6008 -4397.3741 -4381.5533 LINE MINIMIZER BRACKET: DX 0.000357098 0.000377388 DU -0.354839 0.397157 DUDX -2028.01 -14.1395 2116.74 PRESSURE: 2474 -4494.12 -120.314 -62.0795 -120.314 -4564.1 29.8793 -62.0795 29.8793 -4134.6 GPRESSURE: 2474 -4479.05 -116.013 -63.1592 -118.177 -4549.56 30.3896 -62.1324 30.2965 -4117.11 ENERGY: 2474 2583.8584 3607.1099 5558.9870 9.7581 -90633.4705 2207.6087 0.0000 0.0000 0.0000 -76666.1485 0.0000 -76666.1485 -76666.1485 0.0000 -4397.6035 -4381.9051 329585.6008 -4397.6035 -4381.9051 LINE MINIMIZER BRACKET: DX 0.000357098 3.77388e-05 DU -0.354839 0.00957253 DUDX -2028.01 -14.1395 198.892 PRESSURE: 2475 -4494.14 -120.194 -62.0117 -120.194 -4563.93 29.9605 -62.0117 29.9605 -4134.11 GPRESSURE: 2475 -4478.89 -115.958 -63.084 -118.103 -4549.28 30.4756 -62.0568 30.341 -4116.58 ENERGY: 2475 2583.8354 3607.0194 5558.9910 9.7563 -90633.2691 2207.5125 0.0000 0.0000 0.0000 -76666.1545 0.0000 -76666.1545 -76666.1545 0.0000 -4397.3934 -4381.5849 329585.6008 -4397.3934 -4381.5849 LINE MINIMIZER BRACKET: DX 0.000357098 3.77388e-06 DU -0.354839 0.00355068 DUDX -2028.01 -14.1395 7.14144 PRESSURE: 2476 -4494.15 -120.179 -62.0009 -120.179 -4563.91 29.97 -62.0009 29.97 -4134.07 GPRESSURE: 2476 -4478.88 -115.95 -63.0727 -118.093 -4549.26 30.4855 -62.0454 30.3463 -4116.53 ENERGY: 2476 2583.8333 3607.0104 5558.9914 9.7561 -90633.2523 2207.5029 0.0000 0.0000 0.0000 -76666.1581 0.0000 -76666.1581 -76666.1581 0.0000 -4397.3765 -4381.5569 329585.6008 -4397.3765 -4381.5569 LINE MINIMIZER BRACKET: DX 3.77388e-07 3.39649e-06 DU -3.11127e-05 0.00358179 DUDX -14.1395 -12.0099 7.14144 PRESSURE: 2477 -4494.15 -120.181 -62.0018 -120.181 -4563.91 29.9691 -62.0018 29.9691 -4134.07 GPRESSURE: 2477 -4478.89 -115.951 -63.0736 -118.094 -4549.26 30.4845 -62.0463 30.3457 -4116.53 ENERGY: 2477 2583.8335 3607.0113 5558.9913 9.7562 -90633.2544 2207.5039 0.0000 0.0000 0.0000 -76666.1581 0.0000 -76666.1581 -76666.1581 0.0000 -4397.3786 -4381.5602 329585.6008 -4397.3786 -4381.5602 LINE MINIMIZER BRACKET: DX 3.39649e-07 3.05684e-06 DU -3.48466e-05 0.00361664 DUDX -12.0099 -10.0937 7.14144 PRESSURE: 2478 -4494.15 -120.182 -62.0025 -120.182 -4563.92 29.9682 -62.0025 29.9682 -4134.08 GPRESSURE: 2478 -4478.89 -115.951 -63.0744 -118.095 -4549.26 30.4836 -62.0471 30.3452 -4116.54 ENERGY: 2478 2583.8337 3607.0121 5558.9913 9.7562 -90633.2562 2207.5048 0.0000 0.0000 0.0000 -76666.1581 0.0000 -76666.1581 -76666.1581 0.0000 -4397.3805 -4381.5631 329585.6008 -4397.3805 -4381.5631 LINE MINIMIZER BRACKET: DX 3.39649e-07 3.05684e-07 DU -3.48466e-05 3.29641e-05 DUDX -12.0099 -10.0937 -8.36895 PRESSURE: 2479 -4494.15 -120.181 -62.0018 -120.181 -4563.91 29.9691 -62.0018 29.9691 -4134.07 GPRESSURE: 2479 -4478.89 -115.951 -63.0736 -118.094 -4549.26 30.4845 -62.0463 30.3457 -4116.53 ENERGY: 2479 2583.8335 3607.0113 5558.9913 9.7562 -90633.2543 2207.5039 0.0000 0.0000 0.0000 -76666.1581 0.0000 -76666.1581 -76666.1581 0.0000 -4397.3786 -4381.5602 329585.6008 -4397.3786 -4381.5602 LDB: ============= START OF LOAD BALANCING ============== 384.052 LDB: Largest compute 9 load 0.114189 is 4.6% of average load 2.473475 LDB: Average compute 0.012726 is 0.5% of average load 2.473475 LDB: TIME 384.057 LOAD: AVG 2.47348 MAX 2.69997 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2579.05 MB LDB: TIME 384.06 LOAD: AVG 2.47348 MAX 2.69997 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2579.05 MB LDB: TIME 384.065 LOAD: AVG 2.47348 MAX 2.50653 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2579.05 MB LDB: ============== END OF LOAD BALANCING =============== 384.066 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 384.067 LINE MINIMIZER REDUCING GRADIENT FROM 5617.48 TO 5.61748 PRESSURE: 2480 -4484.03 -120.253 -60.5678 -120.253 -4555.91 30.7738 -60.5678 30.7738 -4123.61 GPRESSURE: 2480 -4476.78 -116.569 -61.6301 -118.354 -4548.43 31.7867 -60.5272 31.7481 -4113.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2580.6015 3607.4914 5558.9044 9.7575 -90633.0051 2208.3451 0.0000 0.0000 0.0000 -76667.9053 0.0000 -76667.9053 -76667.9053 0.0000 -4387.8485 -4379.5396 329585.6008 -4387.8485 -4379.5396 PRESSURE: 2481 -4474.39 -120.375 -59.1736 -120.375 -4548.35 31.6322 -59.1736 31.6322 -4113.64 GPRESSURE: 2481 -4474.79 -117.269 -60.2386 -118.685 -4547.67 33.1439 -59.0478 33.2044 -4110.44 ENERGY: 2481 2577.9060 3608.1368 5558.8236 9.7649 -90632.8229 2209.2206 0.0000 0.0000 0.0000 -76668.9711 0.0000 -76668.9711 -76668.9711 0.0000 -4378.7909 -4377.6322 329585.6008 -4378.7909 -4377.6322 PRESSURE: 2482 -4456.2 -120.458 -56.3677 -120.458 -4534.51 33.3599 -56.3677 33.3599 -4094.75 GPRESSURE: 2482 -4470.86 -118.569 -57.465 -119.261 -4546.28 35.8869 -56.087 36.1276 -4104.51 ENERGY: 2482 2574.1241 3609.9235 5558.6807 9.7981 -90632.4307 2211.0780 0.0000 0.0000 0.0000 -76668.8264 0.0000 -76668.8264 -76668.8264 0.0000 -4361.8216 -4373.8821 329585.6008 -4361.8216 -4373.8821 LINE MINIMIZER BRACKET: DX 0.000380927 0.000761854 DU -1.06581 0.144653 DUDX -3674.04 -1728.96 2168.3 PRESSURE: 2483 -4466.02 -120.446 -57.9028 -120.446 -4541.95 32.3799 -57.9028 32.3799 -4104.91 GPRESSURE: 2483 -4473.02 -117.876 -58.9792 -118.964 -4547.06 34.3485 -57.7054 34.4898 -4107.72 ENERGY: 2483 2575.9366 3608.8599 5558.7561 9.7768 -90632.6514 2210.0396 0.0000 0.0000 0.0000 -76669.2825 0.0000 -76669.2825 -76669.2825 0.0000 -4370.9577 -4375.9342 329585.6008 -4370.9577 -4375.9342 LINE MINIMIZER BRACKET: DX 0.000343234 0.00041862 DU -0.311418 0.456071 DUDX -1728.96 25.5501 2168.3 PRESSURE: 2484 -4466.85 -120.439 -58.0191 -120.439 -4542.57 32.3129 -58.0191 32.3129 -4105.74 GPRESSURE: 2484 -4473.21 -117.814 -59.0951 -118.936 -4547.12 34.2346 -57.8282 34.3681 -4107.97 ENERGY: 2484 2576.1139 3608.7815 5558.7626 9.7754 -90632.6653 2209.9564 0.0000 0.0000 0.0000 -76669.2754 0.0000 -76669.2754 -76669.2754 0.0000 -4371.7228 -4376.0988 329585.6008 -4371.7228 -4376.0988 LINE MINIMIZER BRACKET: DX 3.43234e-05 0.00041862 DU -0.00707387 0.456071 DUDX -150.042 25.5501 2168.3 PRESSURE: 2485 -4466.1 -120.445 -57.9127 -120.445 -4542.01 32.3711 -57.9127 32.3711 -4105 GPRESSURE: 2485 -4473.04 -117.87 -58.9891 -118.961 -4547.06 34.3349 -57.716 34.4754 -4107.75 ENERGY: 2485 2575.9541 3608.8520 5558.7568 9.7767 -90632.6543 2210.0312 0.0000 0.0000 0.0000 -76669.2836 0.0000 -76669.2836 -76669.2836 0.0000 -4371.0358 -4375.9524 329585.6008 -4371.0358 -4375.9524 LINE MINIMIZER BRACKET: DX 3.08911e-05 3.43234e-06 DU -0.00816706 0.00109319 DUDX -150.042 7.98011 25.5501 PRESSURE: 2486 -4466.18 -120.448 -57.9236 -120.448 -4542.07 32.3663 -57.9236 32.3663 -4105.07 GPRESSURE: 2486 -4473.06 -117.868 -58.9999 -118.962 -4547.08 34.326 -57.7271 34.4659 -4107.78 ENERGY: 2486 2575.9699 3608.8449 5558.7574 9.7765 -90632.6590 2210.0237 0.0000 0.0000 0.0000 -76669.2866 0.0000 -76669.2866 -76669.2866 0.0000 -4371.1086 -4375.9714 329585.6008 -4371.1086 -4375.9714 LINE MINIMIZER BRACKET: DX 2.7802e-05 3.08911e-06 DU -0.0111507 0.00298368 DUDX -150.042 -7.81335 7.98011 PRESSURE: 2487 -4466.17 -120.448 -57.922 -120.448 -4542.07 32.3646 -57.922 32.3646 -4105.07 GPRESSURE: 2487 -4473.06 -117.868 -58.9983 -118.962 -4547.08 34.3249 -57.7254 34.4649 -4107.78 ENERGY: 2487 2575.9683 3608.8456 5558.7573 9.7765 -90632.6595 2210.0245 0.0000 0.0000 0.0000 -76669.2872 0.0000 -76669.2872 -76669.2872 0.0000 -4371.1024 -4375.9706 329585.6008 -4371.1024 -4375.9706 LINE MINIMIZER BRACKET: DX 3.08911e-07 2.7802e-06 DU -0.000627595 0.00361127 DUDX -7.81335 -6.23817 7.98011 PRESSURE: 2488 -4466.17 -120.448 -57.9207 -120.448 -4542.06 32.3635 -57.9207 32.3635 -4105.06 GPRESSURE: 2488 -4473.06 -117.869 -58.9971 -118.962 -4547.07 34.3242 -57.7242 34.4641 -4107.77 ENERGY: 2488 2575.9669 3608.8462 5558.7572 9.7766 -90632.6582 2210.0251 0.0000 0.0000 0.0000 -76669.2861 0.0000 -76669.2861 -76669.2861 0.0000 -4371.0948 -4375.9678 329585.6008 -4371.0948 -4375.9678 LINE MINIMIZER BRACKET: DX 3.08911e-07 2.7802e-07 DU -0.000627595 0.00115083 DUDX -7.81335 -6.23817 -4.81723 PRESSURE: 2489 -4466.17 -120.448 -57.922 -120.448 -4542.07 32.3646 -57.922 32.3646 -4105.07 GPRESSURE: 2489 -4473.06 -117.868 -58.9983 -118.962 -4547.08 34.3249 -57.7254 34.4649 -4107.78 ENERGY: 2489 2575.9683 3608.8456 5558.7573 9.7765 -90632.6595 2210.0245 0.0000 0.0000 0.0000 -76669.2872 0.0000 -76669.2872 -76669.2872 0.0000 -4371.1024 -4375.9706 329585.6008 -4371.1024 -4375.9706 LINE MINIMIZER REDUCING GRADIENT FROM 5305.55 TO 5.30555 PRESSURE: 2490 -4471.28 -117.65 -58.389 -117.65 -4544.13 32.5905 -58.389 32.5905 -4104.95 GPRESSURE: 2490 -4477.57 -116.131 -59.8126 -116.938 -4549.2 34.4398 -58.0475 34.5933 -4108.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2574.8833 3610.3628 5558.6711 9.7913 -90635.3564 2210.6996 0.0000 0.0000 0.0000 -76670.9483 0.0000 -76670.9483 -76670.9483 0.0000 -4373.4506 -4378.4542 329585.6008 -4373.4506 -4378.4542 PRESSURE: 2491 -4476.79 -114.828 -58.8395 -114.828 -4546.6 32.8162 -58.8395 32.8162 -4105.17 GPRESSURE: 2491 -4482.15 -114.394 -60.6252 -114.909 -4551.39 34.5532 -58.3627 34.7262 -4109.46 ENERGY: 2491 2574.3513 3612.0375 5558.5919 9.8132 -90638.0676 2211.4067 0.0000 0.0000 0.0000 -76671.8671 0.0000 -76671.8671 -76671.8671 0.0000 -4376.1858 -4380.9990 329585.6008 -4376.1858 -4380.9990 PRESSURE: 2492 -4489.02 -109.139 -59.7253 -109.139 -4552.77 33.1736 -59.7253 33.1736 -4106.66 GPRESSURE: 2492 -4491.57 -110.948 -62.2714 -110.882 -4555.98 34.6978 -59.0146 34.8961 -4111.28 ENERGY: 2492 2574.9477 3615.8594 5558.4541 9.8785 -90643.5350 2212.9199 0.0000 0.0000 0.0000 -76671.4753 0.0000 -76671.4753 -76671.4753 0.0000 -4382.8166 -4386.2780 329585.6008 -4382.8166 -4386.2780 LINE MINIMIZER BRACKET: DX 0.000383728 0.000767455 DU -0.918732 0.391712 DUDX -3355.45 -1402.63 2511.98 PRESSURE: 2493 -4481.13 -112.732 -59.1814 -112.732 -4548.74 32.9452 -59.1814 32.9452 -4105.56 GPRESSURE: 2493 -4485.61 -113.107 -61.239 -113.411 -4553.1 34.6017 -58.6142 34.7887 -4110.12 ENERGY: 2493 2574.3128 3613.3655 5558.5382 9.8338 -90640.0976 2211.9459 0.0000 0.0000 0.0000 -76672.1014 0.0000 -76672.1014 -76672.1014 0.0000 -4378.4753 -4382.9445 329585.6008 -4378.4753 -4382.9445 LINE MINIMIZER BRACKET: DX 0.000281348 0.000486108 DU -0.234362 0.626074 DUDX -1402.63 30.5719 2511.98 PRESSURE: 2494 -4480.67 -112.947 -59.1402 -112.947 -4548.52 32.9372 -59.1402 32.9372 -4105.5 GPRESSURE: 2494 -4485.24 -113.241 -61.171 -113.565 -4552.94 34.602 -58.5819 34.7863 -4110.04 ENERGY: 2494 2574.3033 3613.2289 5558.5434 9.8315 -90639.8867 2211.8911 0.0000 0.0000 0.0000 -76672.0884 0.0000 -76672.0884 -76672.0884 0.0000 -4378.2282 -4382.7395 329585.6008 -4378.2282 -4382.7395 LINE MINIMIZER BRACKET: DX 2.81348e-05 0.000486108 DU -0.0130123 0.626074 DUDX -112.792 30.5719 2511.98 PRESSURE: 2495 -4481.08 -112.751 -59.1791 -112.751 -4548.71 32.9436 -59.1791 32.9436 -4105.54 GPRESSURE: 2495 -4485.57 -113.118 -61.2342 -113.424 -4553.09 34.601 -58.6125 34.7874 -4110.1 ENERGY: 2495 2574.3117 3613.3518 5558.5387 9.8336 -90640.0719 2211.9404 0.0000 0.0000 0.0000 -76672.0957 0.0000 -76672.0957 -76672.0957 0.0000 -4378.4452 -4382.9187 329585.6008 -4378.4452 -4382.9187 LINE MINIMIZER BRACKET: DX 2.81348e-06 0.000486108 DU -0.00568268 0.626074 DUDX 16.2499 30.5719 2511.98 PRESSURE: 2496 -4481.13 -112.732 -59.1814 -112.732 -4548.74 32.9452 -59.1814 32.9452 -4105.56 GPRESSURE: 2496 -4485.61 -113.107 -61.239 -113.411 -4553.1 34.6017 -58.6142 34.7887 -4110.12 ENERGY: 2496 2574.3128 3613.3655 5558.5382 9.8338 -90640.0976 2211.9459 0.0000 0.0000 0.0000 -76672.1014 0.0000 -76672.1014 -76672.1014 0.0000 -4378.4753 -4382.9445 329585.6008 -4378.4753 -4382.9445 LINE MINIMIZER REDUCING GRADIENT FROM 5523.44 TO 5.52344 PRESSURE: 2497 -4481.74 -114.473 -61.0372 -114.473 -4551.21 34.9132 -61.0372 34.9132 -4110.64 GPRESSURE: 2497 -4481.48 -115.429 -62.9768 -115.534 -4551 35.9171 -59.9938 36.1337 -4110.37 ENERGY: 2497 2575.3640 3614.7273 5558.4759 9.8539 -90644.8331 2212.6148 0.0000 0.0000 0.0000 -76673.7972 0.0000 -76673.7972 -76673.7972 0.0000 -4381.1935 -4380.9516 329585.6008 -4381.1935 -4380.9516 PRESSURE: 2498 -4482.74 -116.258 -62.8877 -116.258 -4553.94 36.8873 -62.8877 36.8873 -4115.96 GPRESSURE: 2498 -4477.43 -117.808 -64.7258 -117.714 -4548.81 37.2468 -61.3806 37.4842 -4110.54 ENERGY: 2498 2576.9085 3616.2463 5558.4195 9.8827 -90649.5116 2213.3176 0.0000 0.0000 0.0000 -76674.7370 0.0000 -76674.7370 -76674.7370 0.0000 -4384.2137 -4378.9267 329585.6008 -4384.2137 -4378.9267 PRESSURE: 2499 -4486.03 -119.707 -66.5839 -119.707 -4560.78 40.894 -66.5839 40.894 -4127.77 GPRESSURE: 2499 -4469.58 -122.491 -68.2581 -122.003 -4544.78 39.9707 -64.1876 40.2486 -4111.07 ENERGY: 2499 2581.4787 3619.7562 5558.3244 9.9660 -90659.0130 2214.8281 0.0000 0.0000 0.0000 -76674.6596 0.0000 -76674.6596 -76674.6596 0.0000 -4391.5280 -4375.1428 329585.6008 -4391.5280 -4375.1428 LINE MINIMIZER BRACKET: DX 0.000368049 0.000736099 DU -0.939749 0.0774413 DUDX -3650.66 -1775.25 1986.47 PRESSURE: 2500 -4484.11 -117.838 -64.6362 -117.838 -4557.02 38.7867 -64.6362 38.7867 -4121.36 GPRESSURE: 2500 -4473.7 -119.963 -66.3899 -119.683 -4546.94 38.5398 -62.703 38.7971 -4110.78 TIMING: 2500 CPU: 362.627, 0.144527/step Wall: 362.627, 0.144527/step, 0.0602197 hours remaining, 2578.054688 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 2578.8195 3617.8247 5558.3716 9.9177 -90654.0079 2214.0129 0.0000 0.0000 0.0000 -76675.0614 0.0000 -76675.0614 -76675.0614 0.0000 -4387.4963 -4377.1394 329585.6008 -4387.4963 -4377.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER BRACKET: DX 0.000347458 0.000388641 DU -0.324435 0.401876 DUDX -1775.25 -1.43908 1986.47 LINE MINIMIZER REDUCING GRADIENT FROM 4630.26 TO 4.63026 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 0.005 seconds, 2578.801 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4483.23 -118.093 -63.6773 -118.093 -4555.74 38.8268 -63.6773 38.8268 -4116.51 GPRESSURE: 2501 -4476.62 -120.532 -65.2631 -119.72 -4548.37 38.5127 -62.0866 39.2131 -4107.96 ENERGY: 2501 2578.4952 3617.7705 5558.3083 9.9236 -90655.6317 2214.5448 0.0000 0.0000 0.0000 -76676.5893 0.0000 -76676.5893 -76676.5893 0.0000 -4385.1597 -4377.6472 329585.6008 -4385.1597 -4377.6472 PRESSURE: 2502 -4482.71 -118.304 -62.6908 -118.304 -4554.74 38.8953 -62.6908 38.8953 -4111.95 GPRESSURE: 2502 -4479.6 -121.073 -64.1145 -119.719 -4549.79 38.5174 -61.4486 39.6572 -4105.16 ENERGY: 2502 2578.5663 3617.8530 5558.2528 9.9357 -90657.2563 2215.1033 0.0000 0.0000 0.0000 -76677.5452 0.0000 -76677.5452 -76677.5452 0.0000 -4383.1317 -4378.1808 329585.6008 -4383.1317 -4378.1808 PRESSURE: 2503 -4482.51 -118.673 -60.7168 -118.673 -4553.82 39.0058 -60.7168 39.0058 -4103.8 GPRESSURE: 2503 -4485.59 -122.131 -61.8464 -119.703 -4552.84 38.5059 -60.1932 40.5248 -4099.7 ENERGY: 2503 2579.8949 3618.4276 5558.1654 9.9786 -90660.5457 2216.3023 0.0000 0.0000 0.0000 -76677.7769 0.0000 -76677.7769 -76677.7769 0.0000 -4380.0434 -4379.3730 329585.6008 -4380.0434 -4379.3730 PRESSURE: 2504 -4486.03 -119.314 -56.6953 -119.314 -4555.96 39.3988 -56.6953 39.3988 -4091.42 GPRESSURE: 2504 -4498.09 -124.27 -57.3267 -119.697 -4559.44 38.6891 -57.693 42.4378 -4089.4 ENERGY: 2504 2587.3043 3621.2150 5558.0831 10.1387 -90667.3490 2219.0453 0.0000 0.0000 0.0000 -76671.5625 0.0000 -76671.5625 -76671.5625 0.0000 -4377.8009 -4382.3125 329585.6008 -4377.8009 -4382.3125 LINE MINIMIZER BRACKET: DX 0.00079239 0.00158478 DU -0.231698 6.21437 DUDX -1776.94 1082.53 6827.65 PRESSURE: 2505 -4482.44 -118.552 -61.4698 -118.552 -4554.03 38.9685 -61.4698 38.9685 -4106.87 GPRESSURE: 2505 -4483.21 -121.734 -62.7122 -119.73 -4551.62 38.5154 -60.6595 40.1893 -4101.84 ENERGY: 2505 2579.1830 3618.1362 5558.1961 9.9587 -90659.2503 2215.8171 0.0000 0.0000 0.0000 -76677.9592 0.0000 -76677.9592 -76677.9592 0.0000 -4381.1122 -4378.8901 329585.6008 -4381.1122 -4378.8901 LINE MINIMIZER BRACKET: DX 0.000480453 0.000311937 DU -0.413999 0.182301 DUDX -1776.94 -43.9871 1082.53 PRESSURE: 2506 -4482.43 -118.563 -61.3995 -118.563 -4554 38.9714 -61.3995 38.9714 -4106.55 GPRESSURE: 2506 -4483.44 -121.772 -62.6312 -119.725 -4551.75 38.513 -60.6169 40.223 -4101.61 ENERGY: 2506 2579.2432 3618.1615 5558.1928 9.9605 -90659.3761 2215.8648 0.0000 0.0000 0.0000 -76677.9533 0.0000 -76677.9533 -76677.9533 0.0000 -4380.9925 -4378.9335 329585.6008 -4380.9925 -4378.9335 LINE MINIMIZER BRACKET: DX 0.000480453 3.11937e-05 DU -0.413999 0.00591633 DUDX -1776.94 -43.9871 68.6525 PRESSURE: 2507 -4482.44 -118.554 -61.4619 -118.554 -4554.02 38.9693 -61.4619 38.9693 -4106.84 GPRESSURE: 2507 -4483.23 -121.739 -62.7033 -119.73 -4551.64 38.5157 -60.6542 40.1934 -4101.81 ENERGY: 2507 2579.1889 3618.1387 5558.1957 9.9589 -90659.2610 2215.8218 0.0000 0.0000 0.0000 -76677.9569 0.0000 -76677.9569 -76677.9569 0.0000 -4381.0980 -4378.8924 329585.6008 -4381.0980 -4378.8924 LINE MINIMIZER BRACKET: DX 0.000480453 3.11937e-06 DU -0.413999 0.0022597 DUDX -1776.94 -43.9871 -32.7353 PRESSURE: 2508 -4482.44 -118.552 -61.4698 -118.552 -4554.03 38.9685 -61.4698 38.9685 -4106.87 GPRESSURE: 2508 -4483.21 -121.734 -62.7122 -119.73 -4551.62 38.5154 -60.6595 40.1893 -4101.84 ENERGY: 2508 2579.1830 3618.1362 5558.1961 9.9587 -90659.2503 2215.8171 0.0000 0.0000 0.0000 -76677.9592 0.0000 -76677.9592 -76677.9592 0.0000 -4381.1122 -4378.8901 329585.6008 -4381.1122 -4378.8901 LINE MINIMIZER REDUCING GRADIENT FROM 5138.99 TO 5.13899 PRESSURE: 2509 -4465.89 -116.68 -61.2728 -116.68 -4534.95 38.9207 -61.2728 38.9207 -4096.25 GPRESSURE: 2509 -4477.58 -120.134 -63.4805 -118.465 -4545.19 38.4128 -61.9617 39.8197 -4101.62 ENERGY: 2509 2576.0813 3615.9887 5558.0563 9.9561 -90657.4680 2216.9048 0.0000 0.0000 0.0000 -76680.4808 0.0000 -76680.4808 -76680.4808 0.0000 -4365.6977 -4374.7971 329585.6008 -4365.6977 -4374.7971 PRESSURE: 2510 -4450.78 -114.761 -60.9858 -114.761 -4517.41 38.8733 -60.9858 38.8733 -4087.06 GPRESSURE: 2510 -4472.19 -118.532 -64.1902 -117.197 -4539.04 38.3111 -63.1885 39.4398 -4101.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2574.8316 3614.3968 5557.9441 9.9771 -90655.7880 2218.1054 0.0000 0.0000 0.0000 -76680.5329 0.0000 -76680.5329 -76680.5329 0.0000 -4351.7516 -4370.9673 329585.6008 -4351.7516 -4370.9673 PRESSURE: 2511 -4424.46 -110.845 -60.3233 -110.845 -4486.44 38.819 -60.3233 38.819 -4072.77 GPRESSURE: 2511 -4461.71 -115.366 -65.6004 -114.7 -4527.1 38.144 -65.6281 38.6787 -4102.35 ENERGY: 2511 2577.8892 3612.8831 5557.8029 10.0911 -90652.4289 2220.8623 0.0000 0.0000 0.0000 -76672.9002 0.0000 -76672.9002 -76672.9002 0.0000 -4327.8907 -4363.7184 329585.6008 -4327.8907 -4363.7184 LINE MINIMIZER BRACKET: DX 0.000738379 0.00147676 DU -0.0520525 7.63266 DUDX -1708.33 1728.48 8631.37 PRESSURE: 2512 -4457.88 -115.68 -61.1137 -115.68 -4525.67 38.9048 -61.1137 38.9048 -4091.23 GPRESSURE: 2512 -4474.77 -119.295 -63.834 -117.798 -4541.98 38.3671 -62.5866 39.6329 -4101.55 ENERGY: 2512 2575.2009 3615.0922 5557.9946 9.9641 -90656.5758 2217.5143 0.0000 0.0000 0.0000 -76680.8098 0.0000 -76680.8098 -76680.8098 0.0000 -4358.2607 -4372.7672 329585.6008 -4358.2607 -4372.7672 LINE MINIMIZER BRACKET: DX 0.000383657 0.000354722 DU -0.329005 0.276953 DUDX -1708.33 76.6231 1728.48 PRESSURE: 2513 -4458.67 -115.777 -61.128 -115.777 -4526.59 38.9008 -61.128 38.9008 -4091.72 GPRESSURE: 2513 -4475.06 -119.377 -63.7973 -117.862 -4542.31 38.3652 -62.5223 39.6458 -4101.55 ENERGY: 2513 2575.2664 3615.1751 5558.0004 9.9630 -90656.6704 2217.4520 0.0000 0.0000 0.0000 -76680.8136 0.0000 -76680.8136 -76680.8136 0.0000 -4358.9944 -4372.9746 329585.6008 -4358.9944 -4372.9746 LINE MINIMIZER BRACKET: DX 0.000345291 3.83657e-05 DU -0.332769 0.00376385 DUDX -1708.33 -101.994 76.6231 PRESSURE: 2514 -4458.46 -115.757 -61.1244 -115.757 -4526.35 38.9028 -61.1244 38.9028 -4091.61 GPRESSURE: 2514 -4474.98 -119.361 -63.8065 -117.85 -4542.22 38.3668 -62.5385 39.6435 -4101.56 ENERGY: 2514 2575.2492 3615.1538 5557.9989 9.9633 -90656.6459 2217.4678 0.0000 0.0000 0.0000 -76680.8129 0.0000 -76680.8129 -76680.8129 0.0000 -4358.8065 -4372.9210 329585.6008 -4358.8065 -4372.9210 LINE MINIMIZER BRACKET: DX 0.000345291 9.77786e-06 DU -0.332769 0.000720679 DUDX -1708.33 -101.994 -56.4761 PRESSURE: 2515 -4458.67 -115.777 -61.128 -115.777 -4526.59 38.9008 -61.128 38.9008 -4091.72 GPRESSURE: 2515 -4475.06 -119.377 -63.7974 -117.862 -4542.31 38.3652 -62.5223 39.6458 -4101.55 ENERGY: 2515 2575.2664 3615.1751 5558.0004 9.9630 -90656.6704 2217.4520 0.0000 0.0000 0.0000 -76680.8136 0.0000 -76680.8136 -76680.8136 0.0000 -4358.9944 -4372.9746 329585.6008 -4358.9944 -4372.9746 LINE MINIMIZER REDUCING GRADIENT FROM 5868.46 TO 5.86846 PRESSURE: 2516 -4457.54 -116.539 -60.5886 -116.539 -4525.67 37.3048 -60.5886 37.3048 -4088.68 GPRESSURE: 2516 -4471.54 -118.486 -64.432 -118.237 -4541.26 36.9179 -61.9207 37.4455 -4099.95 ENERGY: 2516 2574.9855 3613.0727 5557.8177 9.8777 -90657.8745 2218.4673 0.0000 0.0000 0.0000 -76683.6536 0.0000 -76683.6536 -76683.6536 0.0000 -4357.2943 -4370.9165 329585.6008 -4357.2943 -4370.9165 PRESSURE: 2517 -4458.11 -117.185 -59.9728 -117.185 -4526.39 35.8064 -59.9728 35.8064 -4087.09 GPRESSURE: 2517 -4468.32 -117.533 -65.0184 -118.549 -4540.45 35.5456 -61.2669 35.3158 -4098.49 ENERGY: 2517 2576.3977 3611.5236 5557.6646 9.8125 -90659.1791 2219.6063 0.0000 0.0000 0.0000 -76684.1743 0.0000 -76684.1743 -76684.1743 0.0000 -4357.1984 -4369.0857 329585.6008 -4357.1984 -4369.0857 PRESSURE: 2518 -4463.85 -118.338 -58.8162 -118.338 -4531.96 32.7432 -58.8162 32.7432 -4088.09 GPRESSURE: 2518 -4462.22 -115.642 -66.3684 -119.177 -4538.7 32.6712 -60.1173 30.8989 -4095.79 ENERGY: 2518 2584.3209 3610.0841 5557.4479 9.7421 -90661.6572 2222.2736 0.0000 0.0000 0.0000 -76677.7886 0.0000 -76677.7886 -76677.7886 0.0000 -4361.2989 -4365.5716 329585.6008 -4361.2989 -4365.5716 LINE MINIMIZER BRACKET: DX 0.000686537 0.00137307 DU -0.520743 6.38567 DUDX -2409.14 1061.65 8051.03 PRESSURE: 2519 -4457.77 -116.991 -60.1342 -116.991 -4526 36.2241 -60.1342 36.2241 -4087.39 GPRESSURE: 2519 -4469.23 -117.802 -64.824 -118.447 -4540.64 35.9298 -61.4352 35.9215 -4098.88 ENERGY: 2519 2575.8108 3611.9182 5557.7062 9.8295 -90658.7797 2219.2611 0.0000 0.0000 0.0000 -76684.2539 0.0000 -76684.2539 -76684.2539 0.0000 -4357.0508 -4369.5853 329585.6008 -4357.0508 -4369.5853 LINE MINIMIZER BRACKET: DX 0.000486317 0.00020022 DU -0.600376 0.0796333 DUDX -2409.14 48.0334 1061.65 PRESSURE: 2520 -4457.75 -116.941 -60.1788 -116.941 -4525.94 36.3191 -60.1788 36.3191 -4087.52 GPRESSURE: 2520 -4469.5 -117.864 -64.7832 -118.421 -4540.71 36.0178 -61.4831 36.063 -4099.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2575.6900 3612.0212 5557.7167 9.8338 -90658.7136 2219.1789 0.0000 0.0000 0.0000 -76684.2730 0.0000 -76684.2730 -76684.2730 0.0000 -4357.0702 -4369.7450 329585.6008 -4357.0702 -4369.7450 LINE MINIMIZER BRACKET: DX 0.000437685 4.86317e-05 DU -0.619402 0.0190259 DUDX -2409.14 -197.927 48.0334 PRESSURE: 2521 -4457.76 -116.949 -60.1781 -116.949 -4525.95 36.2963 -60.1781 36.2963 -4087.52 GPRESSURE: 2521 -4469.46 -117.853 -64.7968 -118.425 -4540.7 35.9962 -61.4819 36.0321 -4099.02 ENERGY: 2521 2575.7097 3612.0037 5557.7149 9.8331 -90658.7319 2219.1927 0.0000 0.0000 0.0000 -76684.2778 0.0000 -76684.2778 -76684.2778 0.0000 -4357.0749 -4369.7265 329585.6008 -4357.0749 -4369.7265 LINE MINIMIZER BRACKET: DX 8.16898e-06 4.04627e-05 DU -0.00486462 0.0238906 DUDX -197.927 -156.668 48.0334 PRESSURE: 2522 -4457.76 -116.955 -60.1698 -116.955 -4525.95 36.2815 -60.1698 36.2815 -4087.5 GPRESSURE: 2522 -4469.44 -117.85 -64.796 -118.43 -4540.7 35.9822 -61.4732 36.0135 -4099 ENERGY: 2522 2575.7200 3611.9947 5557.7140 9.8327 -90658.7362 2219.1998 0.0000 0.0000 0.0000 -76684.2750 0.0000 -76684.2750 -76684.2750 0.0000 -4357.0713 -4369.7111 329585.6008 -4357.0713 -4369.7111 LINE MINIMIZER BRACKET: DX 8.16898e-06 4.24254e-06 DU -0.00486462 0.00279187 DUDX -197.927 -156.668 -135.231 PRESSURE: 2523 -4457.76 -116.949 -60.1781 -116.949 -4525.95 36.2963 -60.1781 36.2963 -4087.52 GPRESSURE: 2523 -4469.46 -117.853 -64.7968 -118.425 -4540.7 35.9962 -61.4819 36.0321 -4099.02 ENERGY: 2523 2575.7097 3612.0037 5557.7149 9.8331 -90658.7319 2219.1927 0.0000 0.0000 0.0000 -76684.2778 0.0000 -76684.2778 -76684.2778 0.0000 -4357.0749 -4369.7265 329585.6008 -4357.0749 -4369.7265 LINE MINIMIZER REDUCING GRADIENT FROM 5009.11 TO 5.00911 PRESSURE: 2524 -4475.07 -119.16 -60.3936 -119.16 -4541.5 39.003 -60.3936 39.003 -4103.72 GPRESSURE: 2524 -4472.85 -117.55 -64.0818 -117.963 -4540.04 38.2851 -60.6927 39.5034 -4100.1 ENERGY: 2524 2580.0275 3610.5490 5557.5717 9.7460 -90665.5356 2220.7505 0.0000 0.0000 0.0000 -76686.8909 0.0000 -76686.8909 -76686.8909 0.0000 -4373.4285 -4370.9949 329585.6008 -4373.4285 -4370.9949 PRESSURE: 2525 -4493.57 -121.238 -60.6374 -121.238 -4558.41 41.7333 -60.6374 41.7333 -4121.17 GPRESSURE: 2525 -4476.23 -117.174 -63.4139 -117.429 -4539.46 40.5961 -59.9431 42.984 -4101.27 ENERGY: 2525 2585.8446 3609.5784 5557.4493 9.6796 -90672.3279 2222.4154 0.0000 0.0000 0.0000 -76687.3606 0.0000 -76687.3606 -76687.3606 0.0000 -4391.0494 -4372.3208 329585.6008 -4391.0494 -4372.3208 PRESSURE: 2526 -4534.57 -125.258 -61.153 -125.258 -4596.47 47.3005 -61.153 47.3005 -4159.93 GPRESSURE: 2526 -4483.39 -116.431 -62.182 -116.365 -4538.73 45.2912 -58.5055 49.9854 -4104.02 ENERGY: 2526 2601.9946 3609.0919 5557.2668 9.6082 -90686.0811 2226.0792 0.0000 0.0000 0.0000 -76682.0403 0.0000 -76682.0403 -76682.0403 0.0000 -4430.3240 -4375.3805 329585.6008 -4430.3240 -4375.3805 LINE MINIMIZER BRACKET: DX 0.000735768 0.00147154 DU -0.469765 5.32034 DUDX -2169.77 679.549 6417.39 PRESSURE: 2527 -4488.68 -120.67 -60.5957 -120.67 -4553.92 41.0244 -60.5957 41.0244 -4116.57 GPRESSURE: 2527 -4475.36 -117.235 -63.6064 -117.529 -4539.6 39.9975 -60.1551 42.0822 -4100.98 ENERGY: 2527 2584.2014 3609.7822 5557.4788 9.6947 -90670.5827 2221.9758 0.0000 0.0000 0.0000 -76687.4497 0.0000 -76687.4497 -76687.4497 0.0000 -4386.3913 -4371.9791 329585.6008 -4386.3913 -4371.9791 LINE MINIMIZER BRACKET: DX 0.000546093 0.000189675 DU -0.558854 0.0890894 DUDX -2169.77 -56.1924 679.549 PRESSURE: 2528 -4489.15 -120.735 -60.6061 -120.735 -4554.35 41.0914 -60.6061 41.0914 -4117.02 GPRESSURE: 2528 -4475.43 -117.236 -63.5931 -117.525 -4539.57 40.0533 -60.1403 42.1688 -4101 ENERGY: 2528 2584.3612 3609.7604 5557.4758 9.6932 -90670.7458 2222.0194 0.0000 0.0000 0.0000 -76687.4358 0.0000 -76687.4358 -76687.4358 0.0000 -4386.8399 -4371.9998 329585.6008 -4386.8399 -4371.9998 LINE MINIMIZER BRACKET: DX 0.000546093 1.89675e-05 DU -0.558854 0.0139829 DUDX -2169.77 -56.1924 17.3962 PRESSURE: 2529 -4488.73 -120.673 -60.5945 -120.673 -4553.97 41.0312 -60.5945 41.0312 -4116.61 GPRESSURE: 2529 -4475.36 -117.232 -63.603 -117.524 -4539.6 40.003 -60.1513 42.0911 -4100.98 ENERGY: 2529 2584.2173 3609.7800 5557.4785 9.6946 -90670.5991 2221.9802 0.0000 0.0000 0.0000 -76687.4485 0.0000 -76687.4485 -76687.4485 0.0000 -4386.4362 -4371.9812 329585.6008 -4386.4362 -4371.9812 LINE MINIMIZER BRACKET: DX 0.000546093 1.89675e-06 DU -0.558854 0.00127698 DUDX -2169.77 -56.1924 -48.8508 PRESSURE: 2530 -4488.68 -120.67 -60.5957 -120.67 -4553.92 41.0244 -60.5957 41.0244 -4116.57 GPRESSURE: 2530 -4475.36 -117.235 -63.6064 -117.529 -4539.6 39.9975 -60.1551 42.0822 -4100.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2584.2014 3609.7822 5557.4788 9.6947 -90670.5827 2221.9758 0.0000 0.0000 0.0000 -76687.4497 0.0000 -76687.4497 -76687.4497 0.0000 -4386.3913 -4371.9791 329585.6008 -4386.3913 -4371.9791 LINE MINIMIZER REDUCING GRADIENT FROM 4687.34 TO 4.68734 PRESSURE: 2531 -4490.44 -119.714 -62.5671 -119.714 -4557.68 38.7874 -62.5671 38.7874 -4122.18 GPRESSURE: 2531 -4475.37 -117.129 -65.4387 -117.386 -4541.03 37.1202 -61.9588 39.5233 -4105.22 ENERGY: 2531 2584.1053 3608.0842 5557.3521 9.7078 -90671.9205 2222.9177 0.0000 0.0000 0.0000 -76689.7534 0.0000 -76689.7534 -76689.7534 0.0000 -4390.1006 -4373.8738 329585.6008 -4390.1006 -4373.8738 PRESSURE: 2532 -4493.55 -118.7 -64.5259 -118.7 -4562.82 36.6265 -64.5259 36.6265 -4129.13 GPRESSURE: 2532 -4475.61 -117.005 -67.2767 -117.232 -4542.7 34.3248 -63.7682 37.0336 -4109.71 ENERGY: 2532 2585.5292 3606.9109 5557.2489 9.7442 -90673.3578 2223.9555 0.0000 0.0000 0.0000 -76689.9690 0.0000 -76689.9690 -76689.9690 0.0000 -4395.1653 -4376.0087 329585.6008 -4395.1653 -4376.0087 PRESSURE: 2533 -4503.85 -116.394 -68.3502 -116.394 -4576.82 32.2062 -68.3502 32.2062 -4146.87 GPRESSURE: 2533 -4476.8 -116.609 -70.9055 -116.781 -4546.4 28.644 -67.3343 31.9244 -4119.26 ENERGY: 2533 2592.9501 3606.1400 5557.1122 9.8878 -90676.3861 2226.3309 0.0000 0.0000 0.0000 -76683.9652 0.0000 -76683.9652 -76683.9652 0.0000 -4409.1797 -4380.8215 329585.6008 -4409.1797 -4380.8215 LINE MINIMIZER BRACKET: DX 0.000738405 0.00147681 DU -0.215604 6.00387 DUDX -1784.35 1125.94 6978.34 PRESSURE: 2534 -4492.16 -119.134 -63.7729 -119.134 -4560.63 37.4688 -63.7729 37.4688 -4126.24 GPRESSURE: 2534 -4475.5 -117.082 -66.5683 -117.319 -4542.02 35.4163 -63.0701 38.0105 -4107.93 ENERGY: 2534 2584.7818 3607.3139 5557.2871 9.7269 -90672.7914 2223.5318 0.0000 0.0000 0.0000 -76690.1499 0.0000 -76690.1499 -76690.1499 0.0000 -4393.0115 -4375.1521 329585.6008 -4393.0115 -4375.1521 LINE MINIMIZER BRACKET: DX 0.000445231 0.000293175 DU -0.396476 0.180871 DUDX -1784.35 -30.6234 1125.94 PRESSURE: 2535 -4492.28 -119.094 -63.8533 -119.094 -4560.83 37.3853 -63.8533 37.3853 -4126.51 GPRESSURE: 2535 -4475.5 -117.077 -66.6446 -117.313 -4542.09 35.3069 -63.145 37.9143 -4108.1 ENERGY: 2535 2584.8457 3607.2699 5557.2831 9.7285 -90672.8408 2223.5735 0.0000 0.0000 0.0000 -76690.1401 0.0000 -76690.1401 -76690.1401 0.0000 -4393.2096 -4375.2293 329585.6008 -4393.2096 -4375.2293 LINE MINIMIZER BRACKET: DX 0.000445231 2.93175e-05 DU -0.396476 0.00975751 DUDX -1784.35 -30.6234 84.9998 PRESSURE: 2536 -4492.18 -119.129 -63.7778 -119.129 -4560.64 37.4536 -63.7778 37.4536 -4126.27 GPRESSURE: 2536 -4475.5 -117.08 -66.5725 -117.317 -4542.02 35.3988 -63.0744 37.9942 -4107.95 ENERGY: 2536 2584.7881 3607.3095 5557.2867 9.7271 -90672.7941 2223.5360 0.0000 0.0000 0.0000 -76690.1468 0.0000 -76690.1468 -76690.1468 0.0000 -4393.0285 -4375.1572 329585.6008 -4393.0285 -4375.1572 LINE MINIMIZER BRACKET: DX 0.000445231 2.93175e-06 DU -0.396476 0.00306843 DUDX -1784.35 -30.6234 -19.0572 PRESSURE: 2537 -4492.16 -119.134 -63.7729 -119.134 -4560.63 37.4688 -63.7729 37.4688 -4126.24 GPRESSURE: 2537 -4475.5 -117.082 -66.5683 -117.319 -4542.02 35.4163 -63.0701 38.0105 -4107.93 ENERGY: 2537 2584.7818 3607.3139 5557.2871 9.7269 -90672.7914 2223.5318 0.0000 0.0000 0.0000 -76690.1499 0.0000 -76690.1499 -76690.1499 0.0000 -4393.0115 -4375.1521 329585.6008 -4393.0115 -4375.1521 LINE MINIMIZER REDUCING GRADIENT FROM 5224.3 TO 5.2243 PRESSURE: 2538 -4489.26 -119.458 -62.7625 -119.458 -4549.12 36.109 -62.7625 36.109 -4112.82 GPRESSURE: 2538 -4480.28 -118.521 -66.0922 -119.382 -4539.7 34.4042 -62.5149 36.8393 -4105.84 ENERGY: 2538 2581.3988 3606.5319 5557.1590 9.7299 -90671.5917 2224.2804 0.0000 0.0000 0.0000 -76692.4917 0.0000 -76692.4917 -76692.4917 0.0000 -4383.7315 -4375.2760 329585.6008 -4383.7315 -4375.2760 PRESSURE: 2539 -4487.86 -119.737 -61.7574 -119.737 -4539.14 34.7377 -61.7574 34.7377 -4100.69 GPRESSURE: 2539 -4485.31 -119.979 -65.6237 -121.461 -4537.64 33.3917 -61.9619 35.6501 -4103.89 ENERGY: 2539 2579.8481 3606.2699 5557.0515 9.7467 -90670.4513 2225.1342 0.0000 0.0000 0.0000 -76692.4009 0.0000 -76692.4009 -76692.4009 0.0000 -4375.8983 -4375.6140 329585.6008 -4375.8983 -4375.6140 LINE MINIMIZER BRACKET: DX 0.000686588 0.000686588 DU -2.34182 0.0908667 DUDX -5224.3 -1673.44 1883.88 PRESSURE: 2540 -4488.44 -119.602 -62.2599 -119.602 -4544.32 35.4867 -62.2599 35.4867 -4107.05 GPRESSURE: 2540 -4482.59 -119.203 -65.8368 -120.353 -4538.73 33.9427 -62.2221 36.3024 -4104.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2580.4524 3606.3459 5557.1067 9.7359 -90671.0685 2224.6627 0.0000 0.0000 0.0000 -76692.7649 0.0000 -76692.7649 -76692.7649 0.0000 -4379.9371 -4375.4215 329585.6008 -4379.9371 -4375.4215 LINE MINIMIZER BRACKET: DX 0.000318134 0.000368454 DU -0.273223 0.364089 DUDX -1673.44 -26.2417 1883.88 PRESSURE: 2541 -4488.39 -119.62 -62.2141 -119.62 -4543.78 35.3973 -62.2141 35.3973 -4106.39 GPRESSURE: 2541 -4482.88 -119.283 -65.8198 -120.465 -4538.62 33.873 -62.2003 36.2232 -4104.83 ENERGY: 2541 2580.3682 3606.3315 5557.1009 9.7368 -90671.0115 2224.7085 0.0000 0.0000 0.0000 -76692.7656 0.0000 -76692.7656 -76692.7656 0.0000 -4379.5209 -4375.4448 329585.6008 -4379.5209 -4375.4448 LINE MINIMIZER BRACKET: DX 3.68454e-05 0.000331608 DU -0.000693825 0.364783 DUDX -26.2417 164.759 1883.88 PRESSURE: 2542 -4488.4 -119.617 -62.2343 -119.617 -4544.01 35.4289 -62.2343 35.4289 -4106.68 GPRESSURE: 2542 -4482.75 -119.252 -65.8276 -120.42 -4538.66 33.8963 -62.2098 36.2503 -4104.87 ENERGY: 2542 2580.4053 3606.3378 5557.1035 9.7364 -90671.0304 2224.6879 0.0000 0.0000 0.0000 -76692.7595 0.0000 -76692.7595 -76692.7595 0.0000 -4379.6994 -4375.4265 329585.6008 -4379.6994 -4375.4265 LINE MINIMIZER BRACKET: DX 1.65331e-05 0.000331608 DU -0.0061257 0.364783 DUDX 79.0771 164.759 1883.88 PRESSURE: 2543 -4488.39 -119.62 -62.2141 -119.62 -4543.78 35.3973 -62.2141 35.3973 -4106.39 GPRESSURE: 2543 -4482.88 -119.283 -65.8198 -120.465 -4538.62 33.873 -62.2003 36.2232 -4104.83 ENERGY: 2543 2580.3682 3606.3315 5557.1009 9.7368 -90671.0115 2224.7085 0.0000 0.0000 0.0000 -76692.7656 0.0000 -76692.7656 -76692.7656 0.0000 -4379.5209 -4375.4448 329585.6008 -4379.5209 -4375.4448 LINE MINIMIZER REDUCING GRADIENT FROM 5443.59 TO 5.44359 PRESSURE: 2544 -4485.19 -118.621 -63.0388 -118.621 -4542.14 36.433 -63.0388 36.433 -4105.84 GPRESSURE: 2544 -4481.02 -118.523 -66.0671 -119.244 -4538.08 35.277 -62.8293 37.513 -4104.65 ENERGY: 2544 2579.3891 3606.9557 5557.0287 9.7069 -90672.5986 2225.2783 0.0000 0.0000 0.0000 -76694.2398 0.0000 -76694.2398 -76694.2398 0.0000 -4377.7248 -4374.5854 329585.6008 -4377.7248 -4374.5854 PRESSURE: 2545 -4482.4 -117.616 -63.8657 -117.616 -4541.02 37.4013 -63.8657 37.4013 -4105.77 GPRESSURE: 2545 -4479.23 -117.771 -66.3142 -118.035 -4537.72 36.61 -63.4547 38.742 -4104.64 ENERGY: 2545 2578.8040 3607.6961 5556.9611 9.6814 -90674.2836 2225.8775 0.0000 0.0000 0.0000 -76695.2635 0.0000 -76695.2635 -76695.2635 0.0000 -4376.3967 -4373.8618 329585.6008 -4376.3967 -4373.8618 PRESSURE: 2546 -4478.09 -115.606 -65.3947 -115.606 -4539.89 39.3947 -65.3947 39.3947 -4106.58 GPRESSURE: 2546 -4475.94 -116.324 -66.6624 -115.664 -4537.08 39.349 -64.5816 41.2553 -4104.57 ENERGY: 2546 2578.8176 3609.5255 5556.8393 9.6435 -90677.7014 2227.1660 0.0000 0.0000 0.0000 -76695.7095 0.0000 -76695.7095 -76695.7095 0.0000 -4374.8534 -4372.5293 329585.6008 -4374.8534 -4372.5293 PRESSURE: 2547 -4473.71 -111.319 -68.499 -111.319 -4542.04 43.3938 -68.499 43.3938 -4112.28 GPRESSURE: 2547 -4469.55 -113.378 -67.3796 -110.886 -4536.13 44.8963 -66.8584 46.3204 -4104.64 ENERGY: 2547 2583.5982 3614.5773 5556.6500 9.6208 -90684.5630 2230.1229 0.0000 0.0000 0.0000 -76689.9939 0.0000 -76689.9939 -76689.9939 0.0000 -4376.0081 -4370.1084 329585.6008 -4376.0081 -4370.1084 LINE MINIMIZER BRACKET: DX 0.000654023 0.00130805 DU -0.446044 5.71563 DUDX -2185.16 1085.27 7681.34 PRESSURE: 2548 -4479.21 -116.201 -64.9383 -116.201 -4540.01 38.7708 -64.9383 38.7708 -4106.2 GPRESSURE: 2548 -4476.89 -116.74 -66.5711 -116.362 -4537.19 38.4951 -64.2474 40.4694 -4104.6 ENERGY: 2548 2578.6453 3608.9144 5556.8748 9.6533 -90676.6194 2226.7573 0.0000 0.0000 0.0000 -76695.7743 0.0000 -76695.7743 -76695.7743 0.0000 -4375.1394 -4372.8908 329585.6008 -4375.1394 -4372.8908 LINE MINIMIZER BRACKET: DX 0.000453207 0.000200816 DU -0.510827 0.0647826 DUDX -2185.16 79.4684 1085.27 PRESSURE: 2549 -4479.5 -116.345 -64.824 -116.345 -4540.08 38.6255 -64.824 38.6255 -4106.13 GPRESSURE: 2549 -4477.12 -116.844 -66.5388 -116.529 -4537.24 38.2973 -64.1611 40.2863 -4104.6 ENERGY: 2549 2578.6271 3608.7825 5556.8830 9.6557 -90676.3874 2226.6667 0.0000 0.0000 0.0000 -76695.7724 0.0000 -76695.7724 -76695.7724 0.0000 -4375.2365 -4372.9875 329585.6008 -4375.2365 -4372.9875 LINE MINIMIZER BRACKET: DX 4.53207e-05 0.000200816 DU -0.00195502 0.0647826 DUDX -147.263 79.4684 1085.27 PRESSURE: 2550 -4479.32 -116.241 -64.8975 -116.241 -4540.05 38.7158 -64.8975 38.7158 -4106.18 GPRESSURE: 2550 -4476.98 -116.767 -66.5569 -116.409 -4537.22 38.423 -64.2157 40.4023 -4104.6 TIMING: 2550 CPU: 369.733, 0.142118/step Wall: 369.733, 0.142118/step, 0.0572419 hours remaining, 2578.453125 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 2578.6386 3608.8714 5556.8775 9.6540 -90676.5547 2226.7279 0.0000 0.0000 0.0000 -76695.7854 0.0000 -76695.7854 -76695.7854 0.0000 -4375.1824 -4372.9341 329585.6008 -4375.1824 -4372.9341 LINE MINIMIZER BRACKET: DX 3.06332e-05 1.46876e-05 DU -0.0129875 0.0110324 DUDX -147.263 5.91559 79.4684 PRESSURE: 2551 -4479.33 -116.251 -64.891 -116.251 -4540.05 38.7085 -64.891 38.7085 -4106.17 GPRESSURE: 2551 -4476.99 -116.774 -66.556 -116.42 -4537.22 38.412 -64.211 40.3924 -4104.6 ENERGY: 2551 2578.6373 3608.8624 5556.8780 9.6542 -90676.5352 2226.7218 0.0000 0.0000 0.0000 -76695.7815 0.0000 -76695.7815 -76695.7815 0.0000 -4375.1845 -4372.9363 329585.6008 -4375.1845 -4372.9363 LINE MINIMIZER BRACKET: DX 3.06332e-06 1.46876e-05 DU -0.00381993 0.0110324 DUDX -9.37222 5.91559 79.4684 PRESSURE: 2552 -4479.32 -116.242 -64.8974 -116.242 -4540.05 38.7147 -64.8974 38.7147 -4106.18 GPRESSURE: 2552 -4476.98 -116.767 -66.5574 -116.41 -4537.22 38.4215 -64.2158 40.4009 -4104.6 ENERGY: 2552 2578.6384 3608.8705 5556.8775 9.6541 -90676.5525 2226.7273 0.0000 0.0000 0.0000 -76695.7847 0.0000 -76695.7847 -76695.7847 0.0000 -4375.1824 -4372.9340 329585.6008 -4375.1824 -4372.9340 LINE MINIMIZER BRACKET: DX 3.06332e-07 1.46876e-05 DU -0.000661674 0.0110324 DUDX 4.37785 5.91559 79.4684 PRESSURE: 2553 -4479.32 -116.241 -64.8975 -116.241 -4540.05 38.7158 -64.8975 38.7158 -4106.18 GPRESSURE: 2553 -4476.98 -116.767 -66.5569 -116.409 -4537.22 38.423 -64.2157 40.4023 -4104.6 ENERGY: 2553 2578.6386 3608.8714 5556.8775 9.6540 -90676.5547 2226.7279 0.0000 0.0000 0.0000 -76695.7854 0.0000 -76695.7854 -76695.7854 0.0000 -4375.1824 -4372.9341 329585.6008 -4375.1824 -4372.9341 LINE MINIMIZER REDUCING GRADIENT FROM 5073.4 TO 5.0734 PRESSURE: 2554 -4489.32 -115.635 -65.9044 -115.635 -4547.24 35.719 -65.9044 35.719 -4118.13 GPRESSURE: 2554 -4481.4 -117.06 -66.0732 -115.156 -4535.68 35.1322 -64.3312 37.1268 -4106.22 ENERGY: 2554 2580.6346 3612.1067 5556.7588 9.5943 -90685.7285 2228.2750 0.0000 0.0000 0.0000 -76698.3591 0.0000 -76698.3591 -76698.3591 0.0000 -4384.8985 -4374.4342 329585.6008 -4384.8985 -4374.4342 PRESSURE: 2555 -4500.54 -114.922 -66.8846 -114.922 -4555.67 32.6473 -66.8846 32.6473 -4131.33 GPRESSURE: 2555 -4485.82 -117.313 -65.5658 -113.857 -4534.15 31.774 -64.4168 33.7723 -4107.91 ENERGY: 2555 2584.0318 3615.7513 5556.6619 9.5578 -90694.8820 2229.9325 0.0000 0.0000 0.0000 -76698.9467 0.0000 -76698.9467 -76698.9467 0.0000 -4395.8487 -4375.9592 329585.6008 -4395.8487 -4375.9592 PRESSURE: 2556 -4526.73 -113.355 -68.7918 -113.355 -4576.55 26.3695 -68.7918 26.3695 -4161.64 GPRESSURE: 2556 -4494.81 -117.863 -64.5009 -111.306 -4531.42 24.9487 -64.53 26.9204 -4111.66 ENERGY: 2556 2595.0400 3624.2699 5556.5333 9.5547 -90713.3063 2233.6011 0.0000 0.0000 0.0000 -76694.3074 0.0000 -76694.3074 -76694.3074 0.0000 -4421.6416 -4379.2976 329585.6008 -4421.6416 -4379.2976 LINE MINIMIZER BRACKET: DX 0.000679987 0.00135997 DU -0.587606 4.63932 DUDX -2280.63 522.227 6171.81 PRESSURE: 2557 -4498.34 -115.08 -66.6975 -115.08 -4554.02 33.2327 -66.6975 33.2327 -4128.75 GPRESSURE: 2557 -4484.99 -117.285 -65.6578 -114.122 -4534.46 32.4118 -64.3986 34.4125 -4107.58 ENERGY: 2557 2583.2848 3615.0336 5556.6785 9.5629 -90693.1673 2229.6117 0.0000 0.0000 0.0000 -76698.9959 0.0000 -76698.9959 -76698.9959 0.0000 -4393.7011 -4375.6783 329585.6008 -4393.7011 -4375.6783 LINE MINIMIZER BRACKET: DX 0.000551916 0.000128071 DU -0.63679 0.0491844 DUDX -2280.63 -6.57324 522.227 PRESSURE: 2558 -4498.55 -115.067 -66.7089 -115.067 -4554.17 33.1724 -66.7089 33.1724 -4129 GPRESSURE: 2558 -4485.07 -117.289 -65.641 -114.098 -4534.43 32.3458 -64.3933 34.3468 -4107.61 ENERGY: 2558 2583.3573 3615.1047 5556.6768 9.5623 -90693.3356 2229.6436 0.0000 0.0000 0.0000 -76698.9909 0.0000 -76698.9909 -76698.9909 0.0000 -4393.9100 -4375.7026 329585.6008 -4393.9100 -4375.7026 LINE MINIMIZER BRACKET: DX 0.000551916 1.28071e-05 DU -0.63679 0.0049551 DUDX -2280.63 -6.57324 46.3152 PRESSURE: 2559 -4498.36 -115.077 -66.6993 -115.077 -4554.03 33.2271 -66.6993 33.2271 -4128.78 GPRESSURE: 2559 -4485 -117.283 -65.6569 -114.117 -4534.46 32.4055 -64.3983 34.4066 -4107.59 ENERGY: 2559 2583.2920 3615.0407 5556.6783 9.5628 -90693.1856 2229.6148 0.0000 0.0000 0.0000 -76698.9969 0.0000 -76698.9969 -76698.9969 0.0000 -4393.7238 -4375.6825 329585.6008 -4393.7238 -4375.6825 LINE MINIMIZER BRACKET: DX 1.28071e-06 1.15264e-05 DU -0.00102321 0.00597831 DUDX -6.57324 -1.28445 46.3152 LINE MINIMIZER REDUCING GRADIENT FROM 5671.4 TO 5.6714 PRESSURE: 2560 -4491.51 -116.482 -67.6529 -116.482 -4548.48 33.4455 -67.6529 33.4455 -4115.9 GPRESSURE: 2560 -4482.13 -119.864 -68.2006 -116.134 -4532.85 31.7836 -66.7368 34.1639 -4099.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2582.5122 3617.1255 5556.5293 9.5650 -90698.1519 2230.8292 0.0000 0.0000 0.0000 -76701.5907 0.0000 -76701.5907 -76701.5907 0.0000 -4385.2992 -4371.3782 329585.6008 -4385.2992 -4371.3782 PRESSURE: 2561 -4486.06 -117.806 -68.6987 -117.806 -4544.35 33.58 -68.6987 33.58 -4104.44 GPRESSURE: 2561 -4479.35 -122.44 -70.8376 -118.157 -4531.32 31.1128 -69.1745 33.8652 -4090.86 ENERGY: 2561 2583.1252 3619.6533 5556.3997 9.5864 -90703.1680 2232.1686 0.0000 0.0000 0.0000 -76702.2347 0.0000 -76702.2347 -76702.2347 0.0000 -4378.2837 -4367.1800 329585.6008 -4378.2837 -4367.1800 PRESSURE: 2562 -4479.65 -120.14 -70.7084 -120.14 -4540.53 33.6792 -70.7084 33.6792 -4085.92 GPRESSURE: 2562 -4474.34 -127.557 -76.0027 -122.178 -4528.7 29.698 -73.9806 33.1663 -4074.85 ENERGY: 2562 2588.5475 3626.0365 5556.1985 9.6864 -90713.5546 2235.2522 0.0000 0.0000 0.0000 -76697.8334 0.0000 -76697.8334 -76697.8334 0.0000 -4368.6984 -4359.3000 329585.6008 -4368.6984 -4359.3000 LINE MINIMIZER BRACKET: DX 0.000634111 0.00126822 DU -0.643984 4.40128 DUDX -2637.3 411.674 6574.65 PRESSURE: 2563 -4486.78 -117.611 -68.5627 -117.611 -4544.84 33.5539 -68.5627 33.5539 -4106 GPRESSURE: 2563 -4479.77 -122.06 -70.4727 -117.855 -4531.52 31.2007 -68.8376 33.9008 -4092.04 ENERGY: 2563 2582.9507 3619.2614 5556.4172 9.5821 -90702.4385 2231.9675 0.0000 0.0000 0.0000 -76702.2595 0.0000 -76702.2595 -76702.2595 0.0000 -4379.2053 -4367.7754 329585.6008 -4379.2053 -4367.7754 LINE MINIMIZER BRACKET: DX 0.00054266 9.14514e-05 DU -0.668788 0.0248041 DUDX -2637.3 -28.9869 411.674 PRESSURE: 2564 -4486.7 -117.632 -68.5752 -117.632 -4544.79 33.5608 -68.5752 33.5608 -4105.85 GPRESSURE: 2564 -4479.73 -122.099 -70.508 -117.886 -4531.5 31.1958 -68.87 33.9007 -4091.93 ENERGY: 2564 2582.9669 3619.3002 5556.4155 9.5825 -90702.5113 2231.9875 0.0000 0.0000 0.0000 -76702.2588 0.0000 -76702.2588 -76702.2588 0.0000 -4379.1118 -4367.7157 329585.6008 -4379.1118 -4367.7157 LINE MINIMIZER BRACKET: DX 0.00054266 9.14514e-06 DU -0.668788 0.000714379 DUDX -2637.3 -28.9869 15.0412 PRESSURE: 2565 -4486.77 -117.614 -68.5645 -117.614 -4544.83 33.5534 -68.5645 33.5534 -4105.98 GPRESSURE: 2565 -4479.76 -122.065 -70.4776 -117.859 -4531.51 31.1985 -68.842 33.8996 -4092.02 ENERGY: 2565 2582.9529 3619.2666 5556.4170 9.5822 -90702.4483 2231.9702 0.0000 0.0000 0.0000 -76702.2594 0.0000 -76702.2594 -76702.2594 0.0000 -4379.1925 -4367.7672 329585.6008 -4379.1925 -4367.7672 LINE MINIMIZER BRACKET: DX 0.00054266 1.23755e-06 DU -0.668788 0.00011373 DUDX -2637.3 -28.9869 -23.0256 PRESSURE: 2566 -4486.78 -117.611 -68.5627 -117.611 -4544.84 33.5539 -68.5627 33.5539 -4106 GPRESSURE: 2566 -4479.77 -122.06 -70.4727 -117.855 -4531.52 31.2007 -68.8376 33.9008 -4092.04 ENERGY: 2566 2582.9507 3619.2614 5556.4172 9.5821 -90702.4385 2231.9675 0.0000 0.0000 0.0000 -76702.2595 0.0000 -76702.2595 -76702.2595 0.0000 -4379.2053 -4367.7754 329585.6008 -4379.2053 -4367.7754 LINE MINIMIZER REDUCING GRADIENT FROM 5762.14 TO 5.76214 PRESSURE: 2567 -4473.72 -115.801 -67.1073 -115.801 -4530.15 34.4505 -67.1073 34.4505 -4098.36 GPRESSURE: 2567 -4480.65 -120.401 -70.5387 -115.903 -4533.64 32.3518 -68.5737 35.1959 -4098.61 ENERGY: 2567 2578.0816 3619.4383 5556.2617 9.6272 -90701.7460 2233.4641 0.0000 0.0000 0.0000 -76704.8731 0.0000 -76704.8731 -76704.8731 0.0000 -4367.4078 -4370.9670 329585.6008 -4367.4078 -4370.9670 PRESSURE: 2568 -4461.87 -113.818 -65.5981 -113.818 -4516.82 35.2724 -65.5981 35.2724 -4092.1 GPRESSURE: 2568 -4481.44 -118.656 -70.5285 -113.874 -4535.77 33.4751 -68.2475 36.4456 -4105.27 ENERGY: 2568 2574.7141 3620.0770 5556.1277 9.6925 -90701.0195 2235.0988 0.0000 0.0000 0.0000 -76705.3095 0.0000 -76705.3095 -76705.3095 0.0000 -4356.9302 -4374.1591 329585.6008 -4356.9302 -4374.1591 PRESSURE: 2569 -4442.62 -109.781 -62.7501 -109.781 -4494.68 36.4753 -62.7501 36.4753 -4083.97 GPRESSURE: 2569 -4483.53 -115.377 -70.5944 -110.035 -4540.47 35.3988 -67.7116 38.6105 -4119.07 ENERGY: 2569 2572.4964 3622.7436 5555.9241 9.8845 -90699.9047 2238.8153 0.0000 0.0000 0.0000 -76700.0408 0.0000 -76700.0408 -76700.0408 0.0000 -4340.4232 -4381.0218 329585.6008 -4340.4232 -4381.0218 LINE MINIMIZER BRACKET: DX 0.000624911 0.00124982 DU -0.436464 5.26878 DUDX -2458.76 862.582 7576.1 PRESSURE: 2570 -4464.99 -114.363 -66.0221 -114.363 -4520.39 35.0544 -66.0221 35.0544 -4093.7 GPRESSURE: 2570 -4481.2 -119.124 -70.5401 -114.424 -4535.2 33.1734 -68.3458 36.106 -4103.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2575.4942 3619.8543 5556.1626 9.6724 -90701.2215 2234.6329 0.0000 0.0000 0.0000 -76705.4051 0.0000 -76705.4051 -76705.4051 0.0000 -4359.6909 -4373.2749 329585.6008 -4359.6909 -4373.2749 LINE MINIMIZER BRACKET: DX 0.000452256 0.000172655 DU -0.532056 0.0955921 DUDX -2458.76 -57.0754 862.582 PRESSURE: 2571 -4464.66 -114.304 -65.9816 -114.304 -4520.02 35.0689 -65.9816 35.0689 -4093.51 GPRESSURE: 2571 -4481.21 -119.072 -70.5408 -114.364 -4535.25 33.1962 -68.3383 36.1327 -4103.59 ENERGY: 2571 2575.4111 3619.8750 5556.1590 9.6743 -90701.1917 2234.6790 0.0000 0.0000 0.0000 -76705.3933 0.0000 -76705.3933 -76705.3933 0.0000 -4359.3989 -4373.3520 329585.6008 -4359.3989 -4373.3520 LINE MINIMIZER BRACKET: DX 0.000452256 1.72655e-05 DU -0.532056 0.0117822 DUDX -2458.76 -57.0754 34.8662 PRESSURE: 2572 -4464.95 -114.359 -66.0153 -114.359 -4520.35 35.0534 -66.0153 35.0534 -4093.68 GPRESSURE: 2572 -4481.2 -119.121 -70.5375 -114.42 -4535.2 33.1732 -68.3421 36.1065 -4103.45 ENERGY: 2572 2575.4859 3619.8564 5556.1622 9.6726 -90701.2177 2234.6375 0.0000 0.0000 0.0000 -76705.4031 0.0000 -76705.4031 -76705.4031 0.0000 -4359.6607 -4373.2818 329585.6008 -4359.6607 -4373.2818 LINE MINIMIZER BRACKET: DX 0.000452256 1.72655e-06 DU -0.532056 0.00201241 DUDX -2458.76 -57.0754 -47.8303 PRESSURE: 2573 -4464.99 -114.363 -66.0221 -114.363 -4520.39 35.0544 -66.0221 35.0544 -4093.7 GPRESSURE: 2573 -4481.2 -119.124 -70.5401 -114.424 -4535.2 33.1734 -68.3458 36.106 -4103.43 ENERGY: 2573 2575.4942 3619.8543 5556.1626 9.6724 -90701.2215 2234.6329 0.0000 0.0000 0.0000 -76705.4051 0.0000 -76705.4051 -76705.4051 0.0000 -4359.6909 -4373.2749 329585.6008 -4359.6909 -4373.2749 LINE MINIMIZER REDUCING GRADIENT FROM 4824.75 TO 4.82475 PRESSURE: 2574 -4458.15 -114.578 -67.0185 -114.578 -4509.42 32.5813 -67.0185 32.5813 -4076.8 GPRESSURE: 2574 -4476.29 -117.246 -70.7468 -112.605 -4527.65 32.2779 -68.6526 35.187 -4091.12 ENERGY: 2574 2574.9444 3618.8005 5556.0650 9.6737 -90702.6929 2235.6136 0.0000 0.0000 0.0000 -76707.5958 0.0000 -76707.5958 -76707.5958 0.0000 -4348.1240 -4365.0177 329585.6008 -4348.1240 -4365.0177 PRESSURE: 2575 -4452.32 -114.649 -67.9363 -114.649 -4499.83 30.0601 -67.9363 30.0601 -4061.03 GPRESSURE: 2575 -4471.27 -115.314 -70.8427 -110.726 -4520.32 31.3907 -68.8653 34.2573 -4078.86 ENERGY: 2575 2576.0004 3618.2377 5555.9955 9.7015 -90704.1423 2236.7129 0.0000 0.0000 0.0000 -76707.4943 0.0000 -76707.4943 -76707.4943 0.0000 -4337.7271 -4356.8161 329585.6008 -4337.7271 -4356.8161 LINE MINIMIZER BRACKET: DX 0.000675221 0.000675221 DU -2.19067 0.101511 DUDX -4824.75 -1556.95 1719.49 PRESSURE: 2576 -4455.35 -114.599 -67.4513 -114.599 -4504.93 31.4315 -67.4513 31.4315 -4069.48 GPRESSURE: 2576 -4474 -116.346 -70.8085 -111.724 -4524.33 31.8697 -68.7671 34.7606 -4085.53 ENERGY: 2576 2575.2267 3618.4830 5556.0298 9.6831 -90703.3696 2236.0998 0.0000 0.0000 0.0000 -76707.8473 0.0000 -76707.8473 -76707.8473 0.0000 -4343.2537 -4361.2855 329585.6008 -4343.2537 -4361.2855 LINE MINIMIZER BRACKET: DX 0.000307882 0.000367339 DU -0.251499 0.35301 DUDX -1556.95 -64.2694 1719.49 PRESSURE: 2577 -4455.03 -114.62 -67.5009 -114.62 -4504.39 31.2878 -67.5009 31.2878 -4068.6 GPRESSURE: 2577 -4473.72 -116.259 -70.8139 -111.64 -4523.92 31.8137 -68.7778 34.7024 -4084.84 ENERGY: 2577 2575.2827 3618.4519 5556.0260 9.6846 -90703.4377 2236.1594 0.0000 0.0000 0.0000 -76707.8331 0.0000 -76707.8331 -76707.8331 0.0000 -4342.6744 -4360.8264 329585.6008 -4342.6744 -4360.8264 LINE MINIMIZER BRACKET: DX 0.000307882 3.67339e-05 DU -0.251499 0.0142156 DUDX -1556.95 -64.2694 113.919 PRESSURE: 2578 -4455.32 -114.599 -67.4538 -114.599 -4504.88 31.4152 -67.4538 31.4152 -4069.39 GPRESSURE: 2578 -4473.97 -116.335 -70.8064 -111.713 -4524.29 31.8619 -68.7659 34.7529 -4085.46 ENERGY: 2578 2575.2321 3618.4798 5556.0294 9.6833 -90703.3778 2236.1057 0.0000 0.0000 0.0000 -76707.8476 0.0000 -76707.8476 -76707.8476 0.0000 -4343.1974 -4361.2414 329585.6008 -4343.1974 -4361.2414 LINE MINIMIZER BRACKET: DX 3.67339e-06 3.30606e-05 DU -0.000327684 0.0145432 DUDX -64.2694 -46.481 113.919 PRESSURE: 2579 -4455.28 -114.604 -67.4654 -114.604 -4504.83 31.4008 -67.4654 31.4008 -4069.3 GPRESSURE: 2579 -4473.94 -116.332 -70.8139 -111.71 -4524.25 31.8547 -68.7738 34.7462 -4085.39 ENERGY: 2579 2575.2370 3618.4769 5556.0291 9.6834 -90703.3781 2236.1111 0.0000 0.0000 0.0000 -76707.8407 0.0000 -76707.8407 -76707.8407 0.0000 -4343.1382 -4361.1932 329585.6008 -4343.1382 -4361.1932 LINE MINIMIZER BRACKET: DX 3.67339e-06 3.30606e-06 DU -0.000327684 0.00694057 DUDX -64.2694 -46.481 -30.4357 PRESSURE: 2580 -4455.32 -114.599 -67.4538 -114.599 -4504.88 31.4152 -67.4538 31.4152 -4069.39 GPRESSURE: 2580 -4473.97 -116.335 -70.8064 -111.713 -4524.29 31.8619 -68.7659 34.7529 -4085.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2575.2321 3618.4798 5556.0294 9.6833 -90703.3778 2236.1057 0.0000 0.0000 0.0000 -76707.8476 0.0000 -76707.8476 -76707.8476 0.0000 -4343.1974 -4361.2414 329585.6008 -4343.1974 -4361.2414 LINE MINIMIZER REDUCING GRADIENT FROM 4166.82 TO 4.16682 PRESSURE: 2581 -4460.22 -115.162 -67.76 -115.162 -4511.56 31.1422 -67.76 31.1422 -4076.33 GPRESSURE: 2581 -4473.25 -116.195 -70.5613 -111.748 -4524.83 31.975 -68.3792 34.5419 -4086.28 ENERGY: 2581 2576.9706 3617.9700 5556.0146 9.6975 -90706.2629 2236.5056 0.0000 0.0000 0.0000 -76709.1047 0.0000 -76709.1047 -76709.1047 0.0000 -4349.3734 -4361.4546 329585.6008 -4349.3734 -4361.4546 PRESSURE: 2582 -4465.42 -115.685 -68.1515 -115.685 -4518.46 30.8153 -68.1515 30.8153 -4083.51 GPRESSURE: 2582 -4472.57 -116.031 -70.3949 -111.762 -4525.34 32.0423 -68.0726 34.2909 -4087.1 ENERGY: 2582 2578.9913 3617.5544 5556.0039 9.7172 -90709.1474 2236.9309 0.0000 0.0000 0.0000 -76709.9497 0.0000 -76709.9497 -76709.9497 0.0000 -4355.7957 -4361.6704 329585.6008 -4355.7957 -4361.6704 PRESSURE: 2583 -4476.58 -116.68 -68.8365 -116.68 -4533.19 30.1326 -68.8365 30.1326 -4098.72 GPRESSURE: 2583 -4471.27 -115.698 -69.9345 -111.778 -4526.55 32.181 -67.34 33.7946 -4088.91 ENERGY: 2583 2583.8801 3617.0061 5555.9951 9.7726 -90715.0163 2237.8594 0.0000 0.0000 0.0000 -76710.5031 0.0000 -76710.5031 -76710.5031 0.0000 -4369.4961 -4362.2439 329585.6008 -4369.4961 -4362.2439 PRESSURE: 2584 -4502.04 -118.495 -70.3527 -118.495 -4565.67 28.6489 -70.3527 28.6489 -4132.23 GPRESSURE: 2584 -4468.92 -115.045 -69.069 -111.839 -4528.95 32.4689 -65.9455 32.8 -4092.88 ENERGY: 2584 2597.0542 3617.0411 5556.0276 9.9478 -90726.8736 2240.0440 0.0000 0.0000 0.0000 -76706.7591 0.0000 -76706.7591 -76706.7591 0.0000 -4399.9808 -4363.5840 329585.6008 -4399.9808 -4363.5840 LINE MINIMIZER BRACKET: DX 0.000711997 0.00142399 DU -0.55336 3.744 DUDX -1931.36 311.812 4830.67 PRESSURE: 2585 -4474.93 -116.521 -68.7422 -116.521 -4531.04 30.2467 -68.7422 30.2467 -4096.5 GPRESSURE: 2585 -4471.47 -115.727 -70.0063 -111.755 -4526.4 32.1746 -67.4504 33.8812 -4088.67 ENERGY: 2585 2583.1108 3617.0615 5555.9953 9.7633 -90714.1906 2237.7200 0.0000 0.0000 0.0000 -76710.5397 0.0000 -76710.5397 -76710.5397 0.0000 -4367.4914 -4362.1780 329585.6008 -4367.4914 -4362.1780 LINE MINIMIZER BRACKET: DX 0.000610065 0.000101932 DU -0.589944 0.0365837 DUDX -1931.36 -9.78486 311.812 PRESSURE: 2586 -4475.1 -116.533 -68.7485 -116.533 -4531.25 30.2452 -68.7485 30.2452 -4096.73 GPRESSURE: 2586 -4471.45 -115.72 -69.9952 -111.752 -4526.41 32.1853 -67.4359 33.8824 -4088.7 ENERGY: 2586 2583.1867 3617.0556 5555.9953 9.7642 -90714.2753 2237.7338 0.0000 0.0000 0.0000 -76710.5396 0.0000 -76710.5396 -76710.5396 0.0000 -4367.6935 -4362.1874 329585.6008 -4367.6935 -4362.1874 LINE MINIMIZER BRACKET: DX 0.000610065 1.01932e-05 DU -0.589944 4.00765e-05 DUDX -1931.36 -9.78486 22.3932 LINE MINIMIZER REDUCING GRADIENT FROM 4848.67 TO 4.84867 PRESSURE: 2587 -4476.1 -114.008 -68.2498 -114.008 -4532.19 31.4542 -68.2498 31.4542 -4104.76 GPRESSURE: 2587 -4467.79 -113.383 -69.3354 -110.494 -4522.6 32.6041 -66.7473 33.6556 -4092.4 ENERGY: 2587 2584.4587 3614.5678 5555.9043 9.8135 -90716.4282 2238.8459 0.0000 0.0000 0.0000 -76712.8379 0.0000 -76712.8379 -76712.8379 0.0000 -4371.0164 -4360.9309 329585.6008 -4371.0164 -4360.9309 PRESSURE: 2588 -4478.38 -111.371 -67.8005 -111.371 -4534.42 32.6624 -67.8005 32.6624 -4113.99 GPRESSURE: 2588 -4464.3 -111.02 -68.6842 -109.207 -4518.93 33.0581 -66.0851 33.4687 -4096.3 ENERGY: 2588 2586.8115 3612.3951 5555.8274 9.8759 -90718.7158 2240.0752 0.0000 0.0000 0.0000 -76713.7306 0.0000 -76713.7306 -76713.7306 0.0000 -4375.5986 -4359.8446 329585.6008 -4375.5986 -4359.8446 PRESSURE: 2589 -4486.54 -106.024 -66.7999 -106.024 -4542.86 34.8349 -66.7999 34.8349 -4135.71 GPRESSURE: 2589 -4457.61 -106.467 -67.1671 -106.806 -4512.04 33.7978 -64.5652 32.9411 -4104.32 ENERGY: 2589 2594.7845 3608.9939 5555.7153 10.0402 -90723.5631 2242.9061 0.0000 0.0000 0.0000 -76711.1231 0.0000 -76711.1231 -76711.1231 0.0000 -4388.3711 -4357.9869 329585.6008 -4388.3711 -4357.9869 LINE MINIMIZER BRACKET: DX 0.000644344 0.00128869 DU -0.892728 2.60751 DUDX -2563.81 -264.466 4393.04 PRESSURE: 2590 -4478.95 -110.852 -67.705 -110.852 -4535.04 32.8919 -67.705 32.8919 -4115.97 GPRESSURE: 2590 -4463.58 -110.564 -68.5438 -108.966 -4518.22 33.1378 -65.9446 33.4236 -4097.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2587.4123 3611.9984 5555.8137 9.8899 -90719.1797 2240.3355 0.0000 0.0000 0.0000 -76713.7299 0.0000 -76713.7299 -76713.7299 0.0000 -4376.6546 -4359.6360 329585.6008 -4376.6546 -4359.6360 LINE MINIMIZER BRACKET: DX 0.000644344 0.000128869 DU -0.892728 0.000742187 DUDX -2563.81 -264.466 197.348 PRESSURE: 2591 -4478.66 -111.127 -67.7406 -111.127 -4534.73 32.7958 -67.7406 32.7958 -4114.96 GPRESSURE: 2591 -4463.95 -110.806 -68.6024 -109.098 -4518.6 33.1204 -66.0026 33.4674 -4096.7 ENERGY: 2591 2587.1000 3612.1994 5555.8206 9.8827 -90718.9479 2240.2020 0.0000 0.0000 0.0000 -76713.7432 0.0000 -76713.7432 -76713.7432 0.0000 -4376.1159 -4359.7484 329585.6008 -4376.1159 -4359.7484 LINE MINIMIZER BRACKET: DX 6.30611e-05 6.58077e-05 DU -0.0125299 0.0132721 DUDX -264.466 -38.5793 197.348 PRESSURE: 2592 -4478.69 -111.094 -67.7346 -111.094 -4534.76 32.7993 -67.7346 32.7993 -4115.06 GPRESSURE: 2592 -4463.92 -110.777 -68.5936 -109.08 -4518.55 33.1157 -65.995 33.4577 -4096.74 ENERGY: 2592 2587.1308 3612.1791 5555.8199 9.8834 -90718.9718 2240.2153 0.0000 0.0000 0.0000 -76713.7432 0.0000 -76713.7432 -76713.7432 0.0000 -4376.1700 -4359.7381 329585.6008 -4376.1700 -4359.7381 LINE MINIMIZER BRACKET: DX 6.58077e-06 5.92269e-05 DU -5.30978e-05 0.0133252 DUDX -38.5793 -14.9532 197.348 PRESSURE: 2593 -4478.72 -111.068 -67.7329 -111.068 -4534.79 32.8079 -67.7329 32.8079 -4115.16 GPRESSURE: 2593 -4463.89 -110.753 -68.5895 -109.067 -4518.53 33.1177 -65.9912 33.4533 -4096.78 ENERGY: 2593 2587.1585 3612.1609 5555.8193 9.8841 -90718.9971 2240.2273 0.0000 0.0000 0.0000 -76713.7471 0.0000 -76713.7471 -76713.7471 0.0000 -4376.2235 -4359.7332 329585.6008 -4376.2235 -4359.7332 LINE MINIMIZER BRACKET: DX 5.92269e-06 5.33042e-05 DU -0.0038459 0.0171711 DUDX -14.9532 6.26209 197.348 PRESSURE: 2594 -4478.72 -111.071 -67.7328 -111.071 -4534.79 32.8069 -67.7328 32.8069 -4115.15 GPRESSURE: 2594 -4463.89 -110.756 -68.5897 -109.069 -4518.53 33.1172 -65.9914 33.4535 -4096.78 ENERGY: 2594 2587.1557 3612.1628 5555.8194 9.8840 -90718.9956 2240.2261 0.0000 0.0000 0.0000 -76713.7477 0.0000 -76713.7477 -76713.7477 0.0000 -4376.2193 -4359.7348 329585.6008 -4376.2193 -4359.7348 LINE MINIMIZER BRACKET: DX 5.33042e-06 5.92269e-07 DU -0.00447673 0.000630831 DUDX -14.9532 4.14097 6.26209 LINE MINIMIZER REDUCING GRADIENT FROM 6676.22 TO 6.67622 PRESSURE: 2595 -4483.92 -113.191 -67.6862 -113.191 -4539.08 30.179 -67.6862 30.179 -4101.79 GPRESSURE: 2595 -4472.08 -112.283 -67.714 -111.693 -4526.02 30.8987 -65.7719 31.0408 -4089.77 ENERGY: 2595 2585.1068 3609.2647 5555.6683 9.8736 -90717.8221 2241.5717 0.0000 0.0000 0.0000 -76716.3370 0.0000 -76716.3370 -76716.3370 0.0000 -4374.9293 -4362.6212 329585.6008 -4374.9293 -4362.6212 PRESSURE: 2596 -4490.75 -115.203 -67.7826 -115.203 -4545.08 27.4508 -67.7826 27.4508 -4089.94 GPRESSURE: 2596 -4480.39 -113.799 -66.9098 -114.308 -4533.59 28.6279 -65.6416 28.5742 -4082.86 ENERGY: 2596 2584.7047 3606.7932 5555.5342 9.8747 -90716.7146 2243.0822 0.0000 0.0000 0.0000 -76716.7256 0.0000 -76716.7256 -76716.7256 0.0000 -4375.2552 -4365.6129 329585.6008 -4375.2552 -4365.6129 PRESSURE: 2597 -4509.12 -118.725 -68.0426 -118.725 -4562.53 21.8985 -68.0426 21.8985 -4071.07 GPRESSURE: 2597 -4497.18 -116.646 -65.1372 -119.358 -4549.33 24.102 -65.2647 23.6589 -4069.67 ENERGY: 2597 2588.8825 3603.1318 5555.3172 9.9110 -90714.8501 2246.6344 0.0000 0.0000 0.0000 -76710.9733 0.0000 -76710.9733 -76710.9733 0.0000 -4380.9064 -4372.0594 329585.6008 -4380.9064 -4372.0594 LINE MINIMIZER BRACKET: DX 0.000547895 0.00109579 DU -0.388558 5.75227 DUDX -2711.07 1284.95 9402.93 PRESSURE: 2598 -4488.39 -114.598 -67.7562 -114.598 -4542.95 28.3444 -67.7562 28.3444 -4093.59 GPRESSURE: 2598 -4477.72 -113.343 -67.1821 -113.497 -4531.13 29.3717 -65.6956 29.3772 -4085.07 ENERGY: 2598 2584.6540 3607.5429 5555.5755 9.8731 -90717.0662 2242.5770 0.0000 0.0000 0.0000 -76716.8437 0.0000 -76716.8437 -76716.8437 0.0000 -4374.9764 -4364.6402 329585.6008 -4374.9764 -4364.6402 LINE MINIMIZER BRACKET: DX 0.000371372 0.000176522 DU -0.506719 0.118161 DUDX -2711.07 -6.29735 1284.95 LINE MINIMIZER REDUCING GRADIENT FROM 5397.52 TO 5.39752 PRESSURE: 2599 -4479.85 -116.464 -69.2013 -116.464 -4535.74 24.895 -69.2013 24.895 -4096.91 GPRESSURE: 2599 -4471.89 -114.562 -67.344 -114.7 -4525.33 27.2292 -65.9655 27.0114 -4089.7 ENERGY: 2599 2582.5680 3606.7865 5555.4198 9.7936 -90717.8026 2244.0338 0.0000 0.0000 0.0000 -76719.2008 0.0000 -76719.2008 -76719.2008 0.0000 -4370.8334 -4362.3093 329585.6008 -4370.8334 -4362.3093 PRESSURE: 2600 -4472.61 -118.168 -70.652 -118.168 -4529.93 21.4049 -70.652 21.4049 -4101.65 GPRESSURE: 2600 -4466.12 -115.711 -67.4615 -115.841 -4519.61 25.0722 -66.2022 24.6325 -4094.58 TIMING: 2600 CPU: 376.817, 0.14168/step Wall: 376.817, 0.14168/step, 0.055098 hours remaining, 2578.414062 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 2581.8937 3606.4229 5555.2804 9.7307 -90718.6181 2245.6308 0.0000 0.0000 0.0000 -76719.6595 0.0000 -76719.6595 -76719.6595 0.0000 -4368.0626 -4360.1015 329585.6008 -4368.0626 -4360.1015 PRESSURE: 2601 -4462.09 -121.465 -73.4801 -121.465 -4522.37 14.2915 -73.4801 14.2915 -4114.7 GPRESSURE: 2601 -4454.8 -118.184 -67.5029 -118.316 -4508.23 20.7088 -66.4924 19.8449 -4104.39 ENERGY: 2601 2584.7875 3606.8757 5555.0508 9.6554 -90720.2961 2249.2729 0.0000 0.0000 0.0000 -76714.6538 0.0000 -76714.6538 -76714.6538 0.0000 -4366.3898 -4355.8067 329585.6008 -4366.3898 -4355.8067 LINE MINIMIZER BRACKET: DX 0.000607181 0.00121436 DU -0.458702 5.00578 DUDX -2258.87 891.404 7249.75 PRESSURE: 2602 -4474.44 -117.729 -70.2722 -117.729 -4531.39 22.364 -70.2722 22.364 -4100.23 GPRESSURE: 2602 -4467.68 -115.413 -67.4458 -115.544 -4521.17 25.6654 -66.156 25.2861 -4093.23 ENERGY: 2602 2581.9369 3606.4825 5555.3166 9.7461 -90718.3972 2245.1844 0.0000 0.0000 0.0000 -76719.7307 0.0000 -76719.7307 -76719.7307 0.0000 -4368.6861 -4360.6950 329585.6008 -4368.6861 -4360.6950 LINE MINIMIZER BRACKET: DX 0.000442856 0.000164325 DU -0.529896 0.0711931 DUDX -2258.87 37.3205 891.404 PRESSURE: 2603 -4474.94 -117.611 -70.1685 -117.611 -4531.79 22.6171 -70.1685 22.6171 -4099.85 GPRESSURE: 2603 -4468.09 -115.334 -67.4408 -115.465 -4521.59 25.8193 -66.1409 25.4579 -4092.86 ENERGY: 2603 2581.9662 3606.5035 5555.3265 9.7504 -90718.3311 2245.0659 0.0000 0.0000 0.0000 -76719.7185 0.0000 -76719.7185 -76719.7185 0.0000 -4368.8625 -4360.8477 329585.6008 -4368.8625 -4360.8477 LINE MINIMIZER BRACKET: DX 4.42856e-05 0.000164325 DU -0.0121995 0.0711931 DUDX -192.588 37.3205 891.404 PRESSURE: 2604 -4474.49 -117.716 -70.2606 -117.716 -4531.43 22.3856 -70.2606 22.3856 -4100.19 GPRESSURE: 2604 -4467.72 -115.404 -67.4439 -115.535 -4521.22 25.6769 -66.1532 25.2993 -4093.19 ENERGY: 2604 2581.9395 3606.4845 5555.3176 9.7465 -90718.3885 2245.1725 0.0000 0.0000 0.0000 -76719.7279 0.0000 -76719.7279 -76719.7279 0.0000 -4368.7011 -4360.7080 329585.6008 -4368.7011 -4360.7080 LINE MINIMIZER BRACKET: DX 4.42856e-06 0.000164325 DU -0.00281673 0.0711931 DUDX 14.3425 37.3205 891.404 PRESSURE: 2605 -4474.44 -117.729 -70.2722 -117.729 -4531.39 22.364 -70.2722 22.364 -4100.23 GPRESSURE: 2605 -4467.68 -115.413 -67.4458 -115.544 -4521.17 25.6654 -66.156 25.2861 -4093.23 ENERGY: 2605 2581.9369 3606.4825 5555.3166 9.7461 -90718.3971 2245.1844 0.0000 0.0000 0.0000 -76719.7307 0.0000 -76719.7307 -76719.7307 0.0000 -4368.6861 -4360.6950 329585.6008 -4368.6861 -4360.6950 LINE MINIMIZER REDUCING GRADIENT FROM 4899.91 TO 4.89991 PRESSURE: 2606 -4481.06 -115.027 -70.1962 -115.027 -4538.05 23.4724 -70.1962 23.4724 -4106.54 GPRESSURE: 2606 -4470.09 -113.972 -68.3674 -114.346 -4524.23 25.531 -66.4837 25.2692 -4095.9 ENERGY: 2606 2582.9785 3608.8443 5555.1778 9.6871 -90725.2664 2246.5018 0.0000 0.0000 0.0000 -76722.0768 0.0000 -76722.0768 -76722.0768 0.0000 -4375.2180 -4363.4076 329585.6008 -4375.2180 -4363.4076 PRESSURE: 2607 -4488.76 -112.311 -70.1673 -112.311 -4545.87 24.6099 -70.1673 24.6099 -4113.8 GPRESSURE: 2607 -4472.49 -112.583 -69.3027 -113.206 -4527.26 25.438 -66.8158 25.3076 -4098.49 ENERGY: 2607 2585.0552 3611.5558 5555.0550 9.6514 -90732.0862 2247.9457 0.0000 0.0000 0.0000 -76722.8232 0.0000 -76722.8232 -76722.8232 0.0000 -4382.8130 -4366.0797 329585.6008 -4382.8130 -4366.0797 PRESSURE: 2608 -4507.88 -106.606 -70.0696 -106.606 -4565.7 26.85 -70.0696 26.85 -4131.66 GPRESSURE: 2608 -4477.68 -109.75 -71.0105 -110.87 -4533.91 25.2507 -67.3351 25.3944 -4103.94 ENERGY: 2608 2592.3293 3618.0262 5554.8572 9.6509 -90746.0664 2251.2371 0.0000 0.0000 0.0000 -76719.9657 0.0000 -76719.9657 -76719.9657 0.0000 -4401.7457 -4371.8427 329585.6008 -4401.7457 -4371.8427 LINE MINIMIZER BRACKET: DX 0.00062478 0.00124956 DU -0.746352 2.85747 DUDX -2527.82 -143.381 4683.27 PRESSURE: 2609 -4490.43 -111.746 -70.132 -111.746 -4547.59 24.8528 -70.132 24.8528 -4115.43 GPRESSURE: 2609 -4472.97 -112.293 -69.4536 -112.965 -4527.87 25.4355 -66.8499 25.3317 -4099.06 ENERGY: 2609 2585.5950 3612.1400 5555.0323 9.6470 -90733.4658 2248.2502 0.0000 0.0000 0.0000 -76722.8013 0.0000 -76722.8013 -76722.8013 0.0000 -4384.4844 -4366.6349 329585.6008 -4384.4844 -4366.6349 LINE MINIMIZER BRACKET: DX 0.00062478 0.000124956 DU -0.746352 0.0218959 DUDX -2527.82 -143.381 335.53 PRESSURE: 2610 -4489.13 -112.185 -70.1654 -112.185 -4546.24 24.6655 -70.1654 24.6655 -4114.16 GPRESSURE: 2610 -4472.6 -112.518 -69.3428 -113.153 -4527.38 25.4382 -66.8291 25.3133 -4098.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2585.1731 3611.6860 5555.0498 9.6503 -90732.3909 2248.0138 0.0000 0.0000 0.0000 -76722.8180 0.0000 -76722.8180 -76722.8180 0.0000 -4383.1784 -4366.1979 329585.6008 -4383.1784 -4366.1979 LINE MINIMIZER BRACKET: DX 0.00062478 2.81164e-05 DU -0.746352 0.00519999 DUDX -2527.82 -143.381 -35.6608 PRESSURE: 2611 -4488.76 -112.311 -70.1673 -112.311 -4545.87 24.6099 -70.1673 24.6099 -4113.8 GPRESSURE: 2611 -4472.49 -112.583 -69.3027 -113.206 -4527.26 25.438 -66.8158 25.3076 -4098.49 ENERGY: 2611 2585.0552 3611.5558 5555.0550 9.6514 -90732.0862 2247.9457 0.0000 0.0000 0.0000 -76722.8232 0.0000 -76722.8232 -76722.8232 0.0000 -4382.8130 -4366.0797 329585.6008 -4382.8130 -4366.0797 LINE MINIMIZER REDUCING GRADIENT FROM 5294.16 TO 5.29416 PRESSURE: 2612 -4487.47 -113.546 -66.3597 -113.546 -4545.96 26.4713 -66.3597 26.4713 -4105.44 GPRESSURE: 2612 -4473.31 -114.252 -67.0601 -116.715 -4529.79 25.8126 -64.5642 25.9238 -4092.83 ENERGY: 2612 2584.8978 3614.3238 5554.9871 9.6304 -90737.8289 2248.8350 0.0000 0.0000 0.0000 -76725.1549 0.0000 -76725.1549 -76725.1549 0.0000 -4379.6222 -4365.3095 329585.6008 -4379.6222 -4365.3095 PRESSURE: 2613 -4487.39 -114.684 -62.5976 -114.684 -4547.26 28.3224 -62.5976 28.3224 -4098.05 GPRESSURE: 2613 -4474.19 -115.901 -64.8288 -120.2 -4532.32 26.1883 -62.321 26.5392 -4087.07 ENERGY: 2613 2586.0372 3617.4612 5554.9365 9.6278 -90743.5360 2249.8604 0.0000 0.0000 0.0000 -76725.6128 0.0000 -76725.6128 -76725.6128 0.0000 -4377.5679 -4364.5298 329585.6008 -4377.5679 -4364.5298 PRESSURE: 2614 -4491.28 -116.795 -54.9166 -116.795 -4553.73 32.1115 -54.9166 32.1115 -4086.91 GPRESSURE: 2614 -4476.57 -119.285 -60.0618 -127.258 -4537.56 27.0496 -57.5517 27.884 -4076.02 ENERGY: 2614 2592.2334 3624.8445 5554.8876 9.6768 -90755.2350 2252.3465 0.0000 0.0000 0.0000 -76721.2463 0.0000 -76721.2463 -76721.2463 0.0000 -4377.3082 -4363.3807 329585.6008 -4377.3082 -4363.3807 LINE MINIMIZER BRACKET: DX 0.000603587 0.00120717 DU -0.457902 4.36657 DUDX -2366.73 578.65 6544.41 PRESSURE: 2615 -4487.27 -114.447 -63.4207 -114.447 -4546.84 27.9135 -63.4207 27.9135 -4099.5 GPRESSURE: 2615 -4473.97 -115.547 -65.3238 -119.448 -4531.74 26.0967 -62.8204 26.3959 -4088.26 ENERGY: 2615 2585.6805 3616.7511 5554.9460 9.6268 -90742.2674 2249.6267 0.0000 0.0000 0.0000 -76725.6363 0.0000 -76725.6363 -76725.6363 0.0000 -4377.8731 -4364.6554 329585.6008 -4377.8731 -4364.6554 LINE MINIMIZER BRACKET: DX 0.000472999 0.000130588 DU -0.481387 0.0234849 DUDX -2366.73 -60.5262 578.65 PRESSURE: 2616 -4487.28 -114.48 -63.3177 -114.48 -4546.88 27.962 -63.3177 27.962 -4099.32 GPRESSURE: 2616 -4473.99 -115.595 -65.262 -119.544 -4531.8 26.1059 -62.7586 26.4106 -4088.11 ENERGY: 2616 2585.7221 3616.8396 5554.9448 9.6269 -90742.4230 2249.6558 0.0000 0.0000 0.0000 -76725.6340 0.0000 -76725.6340 -76725.6340 0.0000 -4377.8268 -4364.6345 329585.6008 -4377.8268 -4364.6345 LINE MINIMIZER BRACKET: DX 0.000472999 1.64415e-05 DU -0.481387 0.00233761 DUDX -2366.73 -60.5262 19.93 PRESSURE: 2617 -4487.27 -114.455 -63.4092 -114.455 -4546.85 27.9171 -63.4092 27.9171 -4099.48 GPRESSURE: 2617 -4473.97 -115.557 -65.3189 -119.466 -4531.75 26.0942 -62.8151 26.3947 -4088.24 ENERGY: 2617 2585.6866 3616.7643 5554.9458 9.6268 -90742.2914 2249.6310 0.0000 0.0000 0.0000 -76725.6368 0.0000 -76725.6368 -76725.6368 0.0000 -4377.8669 -4364.6533 329585.6008 -4377.8669 -4364.6533 LINE MINIMIZER BRACKET: DX 2.45468e-06 1.39869e-05 DU -0.000449055 0.00278667 DUDX -60.5262 -48.4837 19.93 PRESSURE: 2618 -4487.27 -114.458 -63.4005 -114.458 -4546.85 27.9216 -63.4005 27.9216 -4099.46 GPRESSURE: 2618 -4473.97 -115.562 -65.3136 -119.474 -4531.75 26.0955 -62.8099 26.3963 -4088.23 ENERGY: 2618 2585.6902 3616.7718 5554.9457 9.6268 -90742.3049 2249.6335 0.0000 0.0000 0.0000 -76725.6369 0.0000 -76725.6369 -76725.6369 0.0000 -4377.8633 -4364.6519 329585.6008 -4377.8633 -4364.6519 LINE MINIMIZER BRACKET: DX 1.39869e-06 1.25882e-05 DU -0.00010742 0.00289408 DUDX -48.4837 -41.6508 19.93 PRESSURE: 2619 -4487.27 -114.462 -63.3926 -114.462 -4546.85 27.9262 -63.3926 27.9262 -4099.45 GPRESSURE: 2619 -4473.97 -115.567 -65.3089 -119.483 -4531.76 26.0971 -62.8049 26.3983 -4088.22 ENERGY: 2619 2585.6933 3616.7786 5554.9456 9.6268 -90742.3159 2249.6357 0.0000 0.0000 0.0000 -76725.6358 0.0000 -76725.6358 -76725.6358 0.0000 -4377.8586 -4364.6492 329585.6008 -4377.8586 -4364.6492 LINE MINIMIZER BRACKET: DX 1.39869e-06 1.25882e-06 DU -0.00010742 0.00108211 DUDX -48.4837 -41.6508 -35.4998 PRESSURE: 2620 -4487.27 -114.458 -63.4005 -114.458 -4546.85 27.9216 -63.4005 27.9216 -4099.46 GPRESSURE: 2620 -4473.97 -115.562 -65.3136 -119.474 -4531.75 26.0955 -62.8099 26.3963 -4088.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2585.6902 3616.7718 5554.9457 9.6268 -90742.3049 2249.6335 0.0000 0.0000 0.0000 -76725.6369 0.0000 -76725.6369 -76725.6369 0.0000 -4377.8633 -4364.6519 329585.6008 -4377.8633 -4364.6519 LINE MINIMIZER REDUCING GRADIENT FROM 4854.58 TO 4.85458 PRESSURE: 2621 -4466.37 -112.964 -63.6837 -112.964 -4528.62 26.1472 -63.6837 26.1472 -4091.89 GPRESSURE: 2621 -4465.8 -113.176 -66.257 -118.221 -4524.96 25.4576 -63.1228 25.523 -4088.73 ENERGY: 2621 2581.9149 3618.7594 5554.8850 9.6287 -90743.0010 2250.1225 0.0000 0.0000 0.0000 -76727.6906 0.0000 -76727.6906 -76727.6906 0.0000 -4362.2945 -4359.8313 329585.6008 -4362.2945 -4359.8313 PRESSURE: 2622 -4446.71 -111.477 -63.9834 -111.477 -4511.73 24.3328 -63.9834 24.3328 -4085.62 GPRESSURE: 2622 -4457.81 -110.886 -67.1764 -117.052 -4518.35 24.7908 -63.4154 24.6198 -4089.5 ENERGY: 2622 2579.4334 3621.1740 5554.8424 9.6455 -90743.8413 2250.7396 0.0000 0.0000 0.0000 -76728.0066 0.0000 -76728.0066 -76728.0066 0.0000 -4348.0183 -4355.2209 329585.6008 -4348.0183 -4355.2209 PRESSURE: 2623 -4410.82 -108.138 -64.7585 -108.138 -4481.36 20.462 -64.7585 20.462 -4076.23 GPRESSURE: 2623 -4442.07 -106.183 -69.0705 -114.577 -4505.02 23.2421 -64.0444 22.5913 -4091.1 ENERGY: 2623 2578.3639 3627.2855 5554.8115 9.7244 -90745.5098 2252.3818 0.0000 0.0000 0.0000 -76722.9428 0.0000 -76722.9428 -76722.9428 0.0000 -4322.8003 -4346.0644 329585.6008 -4322.8003 -4346.0644 LINE MINIMIZER BRACKET: DX 0.000617225 0.00123445 DU -0.315999 5.0638 DUDX -1912.26 1041.68 7004.92 PRESSURE: 2624 -4453.2 -111.976 -63.897 -111.976 -4517.25 24.9616 -63.897 24.9616 -4087.6 GPRESSURE: 2624 -4460.51 -111.646 -66.8876 -117.438 -4520.55 25.0321 -63.3336 24.9424 -4089.24 ENERGY: 2624 2580.1210 3620.3169 5554.8546 9.6382 -90743.5617 2250.5181 0.0000 0.0000 0.0000 -76728.1128 0.0000 -76728.1128 -76728.1128 0.0000 -4352.6817 -4356.7635 329585.6008 -4352.6817 -4356.7635 LINE MINIMIZER BRACKET: DX 0.000410309 0.000206916 DU -0.422281 0.106281 DUDX -1912.26 49.7755 1041.68 PRESSURE: 2625 -4454.5 -112.054 -63.8762 -112.054 -4518.41 25.079 -63.8762 25.079 -4088.02 GPRESSURE: 2625 -4461.05 -111.776 -66.826 -117.492 -4521.03 25.0734 -63.3149 24.9985 -4089.2 ENERGY: 2625 2580.2746 3620.1527 5554.8573 9.6369 -90743.5244 2250.4759 0.0000 0.0000 0.0000 -76728.1269 0.0000 -76728.1269 -76728.1269 0.0000 -4353.6428 -4357.0918 329585.6008 -4353.6428 -4357.0918 LINE MINIMIZER BRACKET: DX 0.000369278 4.10309e-05 DU -0.436347 0.0140668 DUDX -1912.26 -146.755 49.7755 PRESSURE: 2626 -4454.3 -112.045 -63.881 -112.045 -4518.22 25.0639 -63.881 25.0639 -4087.95 GPRESSURE: 2626 -4460.96 -111.76 -66.8377 -117.487 -4520.95 25.07 -63.3195 24.9926 -4089.2 ENERGY: 2626 2580.2512 3620.1772 5554.8569 9.6371 -90743.5265 2250.4822 0.0000 0.0000 0.0000 -76728.1218 0.0000 -76728.1218 -76728.1218 0.0000 -4353.4943 -4357.0385 329585.6008 -4353.4943 -4357.0385 LINE MINIMIZER BRACKET: DX 0.000369278 6.14953e-06 DU -0.436347 0.00505089 DUDX -1912.26 -146.755 -117.323 PRESSURE: 2627 -4454.5 -112.054 -63.8762 -112.054 -4518.41 25.079 -63.8762 25.079 -4088.02 GPRESSURE: 2627 -4461.05 -111.776 -66.826 -117.492 -4521.03 25.0734 -63.3149 24.9985 -4089.2 ENERGY: 2627 2580.2746 3620.1527 5554.8573 9.6369 -90743.5244 2250.4759 0.0000 0.0000 0.0000 -76728.1269 0.0000 -76728.1269 -76728.1269 0.0000 -4353.6428 -4357.0918 329585.6008 -4353.6428 -4357.0918 LINE MINIMIZER REDUCING GRADIENT FROM 4040.98 TO 4.04098 PRESSURE: 2628 -4448.4 -111.31 -63.2055 -111.31 -4512.72 25.0747 -63.2055 25.0747 -4074.21 GPRESSURE: 2628 -4463.23 -110.793 -66.1746 -116.63 -4523.7 25.6956 -61.7007 26.0053 -4084.43 ENERGY: 2628 2577.9820 3621.1468 5554.7799 9.6207 -90744.4343 2250.8248 0.0000 0.0000 0.0000 -76730.0801 0.0000 -76730.0801 -76730.0801 0.0000 -4345.1068 -4357.1200 329585.6008 -4345.1068 -4357.1200 PRESSURE: 2629 -4443.35 -110.468 -62.6508 -110.468 -4508.13 25.1022 -62.6508 25.1022 -4061.36 GPRESSURE: 2629 -4465.58 -109.759 -65.6165 -115.713 -4526.54 26.3361 -60.1584 27.047 -4079.79 ENERGY: 2629 2576.7025 3622.4585 5554.7150 9.6193 -90745.4615 2251.2799 0.0000 0.0000 0.0000 -76730.6861 0.0000 -76730.6861 -76730.6861 0.0000 -4337.6161 -4357.3016 329585.6008 -4337.6161 -4357.3016 PRESSURE: 2630 -4436.1 -108.656 -61.3951 -108.656 -4501.97 25.2555 -61.3951 25.2555 -4038.38 GPRESSURE: 2630 -4470.48 -107.697 -64.2413 -113.878 -4532.39 27.6914 -56.8395 29.1933 -4070.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2577.1778 3626.0347 5554.6228 9.6611 -90747.6356 2252.5256 0.0000 0.0000 0.0000 -76727.6136 0.0000 -76727.6136 -76727.6136 0.0000 -4325.4820 -4357.8449 329585.6008 -4325.4820 -4357.8449 LINE MINIMIZER BRACKET: DX 0.000673229 0.00134646 DU -0.606034 3.07255 DUDX -1940.4 162.626 4384.81 PRESSURE: 2631 -4443.78 -110.545 -62.7195 -110.545 -4508.53 25.0982 -62.7195 25.0982 -4062.6 GPRESSURE: 2631 -4465.31 -109.854 -65.6865 -115.795 -4526.23 26.2695 -60.3286 26.9423 -4080.25 ENERGY: 2631 2576.7849 3622.3131 5554.7210 9.6188 -90745.3426 2251.2295 0.0000 0.0000 0.0000 -76730.6753 0.0000 -76730.6753 -76730.6753 0.0000 -4338.3054 -4357.2635 329585.6008 -4338.3054 -4357.2635 LINE MINIMIZER BRACKET: DX 6.73229e-05 0.00134646 DU -0.0108013 3.07255 DUDX -47.7972 162.626 4384.81 PRESSURE: 2632 -4443.45 -110.492 -62.6644 -110.492 -4508.23 25.1016 -62.6644 25.1016 -4061.67 GPRESSURE: 2632 -4465.5 -109.789 -65.6303 -115.738 -4526.45 26.3202 -60.1968 27.0207 -4079.9 ENERGY: 2632 2576.7223 3622.4216 5554.7165 9.6192 -90745.4276 2251.2672 0.0000 0.0000 0.0000 -76730.6809 0.0000 -76730.6809 -76730.6809 0.0000 -4337.7842 -4357.2876 329585.6008 -4337.7842 -4357.2876 LINE MINIMIZER BRACKET: DX 1.69446e-05 0.00134646 DU -0.00527138 3.07255 DUDX 109.624 162.626 4384.81 PRESSURE: 2633 -4443.35 -110.468 -62.6508 -110.468 -4508.13 25.1022 -62.6508 25.1022 -4061.36 GPRESSURE: 2633 -4465.58 -109.76 -65.6165 -115.713 -4526.54 26.3362 -60.1584 27.047 -4079.79 ENERGY: 2633 2576.7025 3622.4585 5554.7150 9.6193 -90745.4615 2251.2799 0.0000 0.0000 0.0000 -76730.6861 0.0000 -76730.6861 -76730.6861 0.0000 -4337.6161 -4357.3016 329585.6008 -4337.6161 -4357.3016 LINE MINIMIZER REDUCING GRADIENT FROM 5463.96 TO 5.46396 PRESSURE: 2634 -4440.73 -109.199 -63.1038 -109.199 -4506.79 25.4332 -63.1038 25.4332 -4064.2 GPRESSURE: 2634 -4459.71 -108.835 -65.3497 -114.519 -4522.92 25.4396 -60.1869 26.2148 -4081.47 ENERGY: 2634 2577.9177 3623.0129 5554.6124 9.6135 -90750.0863 2252.0707 0.0000 0.0000 0.0000 -76732.8590 0.0000 -76732.8590 -76732.8590 0.0000 -4337.2420 -4354.6995 329585.6008 -4337.2420 -4354.6995 PRESSURE: 2635 -4439.67 -107.893 -63.7086 -107.893 -4506.95 25.8004 -63.7086 25.8004 -4068.44 GPRESSURE: 2635 -4454.17 -107.958 -65.204 -113.363 -4519.46 24.5512 -60.3269 25.3893 -4083.37 ENERGY: 2635 2580.2235 3623.8643 5554.5279 9.6287 -90754.9344 2253.0127 0.0000 0.0000 0.0000 -76733.6772 0.0000 -76733.6772 -76733.6772 0.0000 -4338.3536 -4352.3334 329585.6008 -4338.3536 -4352.3334 PRESSURE: 2636 -4441.53 -105.005 -65.062 -105.005 -4511.14 26.4791 -65.062 26.4791 -4080.32 GPRESSURE: 2636 -4443.4 -106.155 -64.9598 -111.001 -4512.41 22.6321 -60.6344 23.6074 -4087.03 ENERGY: 2636 2588.1289 3626.4572 5554.4127 9.7210 -90764.7258 2255.3820 0.0000 0.0000 0.0000 -76730.6240 0.0000 -76730.6240 -76730.6240 0.0000 -4344.3318 -4347.6116 329585.6008 -4344.3318 -4347.6116 LINE MINIMIZER BRACKET: DX 0.000551085 0.00110217 DU -0.818236 3.05322 DUDX -2750.49 -19.8087 5521.35 PRESSURE: 2637 -4439.66 -107.62 -63.8447 -107.62 -4507.09 25.8657 -63.8447 25.8657 -4069.41 GPRESSURE: 2637 -4453.11 -107.779 -65.187 -113.131 -4518.72 24.3593 -60.3654 25.215 -4083.72 ENERGY: 2637 2580.8160 3624.0702 5554.5132 9.6343 -90755.9000 2253.2199 0.0000 0.0000 0.0000 -76733.6465 0.0000 -76733.6465 -76733.6465 0.0000 -4338.7173 -4351.8520 329585.6008 -4338.7173 -4351.8520 LINE MINIMIZER BRACKET: DX 0.000551085 0.000110217 DU -0.818236 0.0307265 DUDX -2750.49 -19.8087 529.113 PRESSURE: 2638 -4439.67 -107.865 -63.7216 -107.865 -4506.98 25.814 -63.7216 25.814 -4068.55 GPRESSURE: 2638 -4454.07 -107.94 -65.2025 -113.339 -4519.41 24.5401 -60.3294 25.3793 -4083.41 ENERGY: 2638 2580.2808 3623.8843 5554.5264 9.6293 -90755.0410 2253.0331 0.0000 0.0000 0.0000 -76733.6871 0.0000 -76733.6871 -76733.6871 0.0000 -4338.3996 -4352.2969 329585.6008 -4338.3996 -4352.2969 LINE MINIMIZER BRACKET: DX 1.10217e-05 9.91953e-05 DU -0.00987807 0.0406046 DUDX -19.8087 35.1009 529.113 PRESSURE: 2639 -4439.67 -107.869 -63.7197 -107.869 -4506.98 25.8162 -63.7197 25.8162 -4068.53 GPRESSURE: 2639 -4454.08 -107.943 -65.2019 -113.343 -4519.42 24.5447 -60.3287 25.3834 -4083.4 ENERGY: 2639 2580.2751 3623.8823 5554.5265 9.6292 -90755.0298 2253.0311 0.0000 0.0000 0.0000 -76733.6856 0.0000 -76733.6856 -76733.6856 0.0000 -4338.3944 -4352.2999 329585.6008 -4338.3944 -4352.2999 LINE MINIMIZER BRACKET: DX 1.10217e-06 9.91953e-05 DU -0.00150703 0.0406046 DUDX 29.6243 35.1009 529.113 PRESSURE: 2640 -4439.67 -107.865 -63.7216 -107.865 -4506.98 25.814 -63.7216 25.814 -4068.55 GPRESSURE: 2640 -4454.07 -107.94 -65.2025 -113.339 -4519.41 24.5401 -60.3294 25.3793 -4083.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2580.2808 3623.8843 5554.5264 9.6293 -90755.0410 2253.0331 0.0000 0.0000 0.0000 -76733.6871 0.0000 -76733.6871 -76733.6871 0.0000 -4338.3996 -4352.2968 329585.6008 -4338.3996 -4352.2968 LINE MINIMIZER REDUCING GRADIENT FROM 5866.78 TO 5.86678 PRESSURE: 2641 -4455.33 -108.269 -61.9396 -108.269 -4518.91 25.5941 -61.9396 25.5941 -4079.88 GPRESSURE: 2641 -4460.66 -108.43 -62.8303 -112.72 -4524.05 23.5427 -59.2469 23.952 -4086.81 ENERGY: 2641 2582.1808 3623.5573 5554.4497 9.6126 -90759.9988 2254.1512 0.0000 0.0000 0.0000 -76736.0471 0.0000 -76736.0471 -76736.0471 0.0000 -4351.3737 -4357.1704 329585.6008 -4351.3737 -4357.1704 PRESSURE: 2642 -4472.35 -108.625 -60.086 -108.625 -4532.29 25.3912 -60.086 25.3912 -4092.35 GPRESSURE: 2642 -4467.3 -108.939 -60.3626 -112.118 -4528.73 22.5154 -58.0606 22.4967 -4090.09 ENERGY: 2642 2585.2790 3623.5636 5554.3896 9.6053 -90764.9868 2255.4354 0.0000 0.0000 0.0000 -76736.7139 0.0000 -76736.7139 -76736.7139 0.0000 -4365.6624 -4362.0395 329585.6008 -4365.6624 -4362.0395 PRESSURE: 2643 -4510.64 -109.104 -56.4447 -109.104 -4563.39 25.2465 -56.4447 25.2465 -4121.43 GPRESSURE: 2643 -4480.94 -109.885 -55.4104 -110.835 -4538.18 20.5725 -55.6527 19.6883 -4097.01 ENERGY: 2643 2595.1110 3624.5747 5554.3183 9.6185 -90775.3406 2258.5432 0.0000 0.0000 0.0000 -76733.1749 0.0000 -76733.1749 -76733.1749 0.0000 -4398.4842 -4372.0423 329585.6008 -4398.4842 -4372.0423 LINE MINIMIZER BRACKET: DX 0.000541127 0.00108225 DU -0.6668 3.53904 DUDX -2855.89 185.386 6388.97 PRESSURE: 2644 -4470.59 -108.598 -60.2594 -108.598 -4530.87 25.3947 -60.2594 25.3947 -4091.04 GPRESSURE: 2644 -4466.64 -108.893 -60.598 -112.183 -4528.25 22.6041 -58.1679 22.6284 -4089.76 ENERGY: 2644 2584.9150 3623.5480 5554.3948 9.6056 -90764.4819 2255.2992 0.0000 0.0000 0.0000 -76736.7192 0.0000 -76736.7192 -76736.7192 0.0000 -4364.1690 -4361.5462 329585.6008 -4364.1690 -4361.5462 LINE MINIMIZER BRACKET: DX 0.000487014 5.41127e-05 DU -0.672115 0.00531506 DUDX -2855.89 -120.324 185.386 PRESSURE: 2645 -4471.08 -108.596 -60.2134 -108.596 -4531.25 25.3911 -60.2134 25.3911 -4091.39 GPRESSURE: 2645 -4466.83 -108.897 -60.5353 -112.155 -4528.37 22.5775 -58.1402 22.5887 -4089.84 ENERGY: 2645 2585.0140 3623.5520 5554.3934 9.6055 -90764.6161 2255.3366 0.0000 0.0000 0.0000 -76736.7147 0.0000 -76736.7147 -76736.7147 0.0000 -4364.5732 -4361.6767 329585.6008 -4364.5732 -4361.6767 LINE MINIMIZER BRACKET: DX 0.000487014 1.48963e-05 DU -0.672115 0.00455463 DUDX -2855.89 -120.324 -36.2691 PRESSURE: 2646 -4470.59 -108.598 -60.2594 -108.598 -4530.87 25.3947 -60.2594 25.3947 -4091.04 GPRESSURE: 2646 -4466.64 -108.893 -60.598 -112.183 -4528.25 22.6041 -58.1679 22.6284 -4089.76 ENERGY: 2646 2584.9150 3623.5480 5554.3948 9.6056 -90764.4819 2255.2992 0.0000 0.0000 0.0000 -76736.7193 0.0000 -76736.7193 -76736.7193 0.0000 -4364.1690 -4361.5462 329585.6008 -4364.1690 -4361.5462 LINE MINIMIZER REDUCING GRADIENT FROM 5106.73 TO 5.10673 PRESSURE: 2647 -4465.35 -107.412 -59.3826 -107.412 -4527.15 24.1894 -59.3826 24.1894 -4085.49 GPRESSURE: 2647 -4461.9 -107.992 -58.7384 -110.273 -4524.35 22.5912 -56.9186 22.3155 -4084.24 ENERGY: 2647 2583.7858 3620.6923 5554.3348 9.5357 -90763.5601 2256.3444 0.0000 0.0000 0.0000 -76738.8672 0.0000 -76738.8672 -76738.8672 0.0000 -4359.3317 -4356.8300 329585.6008 -4359.3317 -4356.8300 PRESSURE: 2648 -4461.33 -106.293 -58.5283 -106.293 -4524.64 22.9118 -58.5283 22.9118 -4081.19 GPRESSURE: 2648 -4457.28 -107.21 -56.8604 -108.475 -4520.49 22.4996 -55.6562 21.9109 -4078.89 ENERGY: 2648 2583.8362 3618.1769 5554.2917 9.4816 -90762.7418 2257.5356 0.0000 0.0000 0.0000 -76739.4198 0.0000 -76739.4198 -76739.4198 0.0000 -4355.7205 -4352.2203 329585.6008 -4355.7205 -4352.2203 PRESSURE: 2649 -4456.98 -103.898 -56.6807 -103.898 -4523.1 20.222 -56.6807 20.222 -4075.86 GPRESSURE: 2649 -4448.43 -105.614 -52.8832 -104.859 -4512.69 22.1124 -52.8997 20.8981 -4068.29 ENERGY: 2649 2587.4818 3614.1661 5554.2570 9.4200 -90761.2793 2260.3947 0.0000 0.0000 0.0000 -76735.5597 0.0000 -76735.5597 -76735.5597 0.0000 -4351.9807 -4343.1353 329585.6008 -4351.9807 -4343.1353 LINE MINIMIZER BRACKET: DX 0.000581885 0.00116377 DU -0.552616 3.86012 DUDX -2318.99 482.476 6146.85 PRESSURE: 2650 -4461.92 -106.498 -58.6763 -106.498 -4524.97 23.126 -58.6763 23.126 -4081.82 GPRESSURE: 2650 -4458.05 -107.355 -57.1819 -108.79 -4521.13 22.5137 -55.8742 21.9806 -4079.77 TIMING: 2650 CPU: 384.017, 0.143997/step Wall: 384.017, 0.143997/step, 0.0539987 hours remaining, 2578.640625 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 2583.7451 3618.5767 5554.2978 9.4896 -90762.8671 2257.3244 0.0000 0.0000 0.0000 -76739.4335 0.0000 -76739.4335 -76739.4335 0.0000 -4356.2369 -4352.9828 329585.6008 -4356.2369 -4352.9828 LINE MINIMIZER BRACKET: DX 0.000483871 9.80136e-05 DU -0.566302 0.013686 DUDX -2318.99 9.37957 482.476 PRESSURE: 2651 -4462.25 -106.58 -58.7497 -106.58 -4525.13 23.2194 -58.7497 23.2194 -4082.15 GPRESSURE: 2651 -4458.45 -107.408 -57.3406 -108.929 -4521.43 22.5107 -55.9825 22.0013 -4080.22 ENERGY: 2651 2583.7124 3618.7777 5554.3010 9.4937 -90762.9343 2257.2217 0.0000 0.0000 0.0000 -76739.4278 0.0000 -76739.4278 -76739.4278 0.0000 -4356.5097 -4353.3666 329585.6008 -4356.5097 -4353.3666 LINE MINIMIZER BRACKET: DX 4.83871e-05 9.80136e-05 DU -0.00568843 0.013686 DUDX -224.076 9.37957 482.476 PRESSURE: 2652 -4461.95 -106.509 -58.6862 -106.509 -4524.99 23.139 -58.6862 23.139 -4081.84 GPRESSURE: 2652 -4458.09 -107.363 -57.2002 -108.807 -4521.16 22.5172 -55.8872 21.9861 -4079.81 ENERGY: 2652 2583.7415 3618.5967 5554.2981 9.4900 -90762.8710 2257.3141 0.0000 0.0000 0.0000 -76739.4306 0.0000 -76739.4306 -76739.4306 0.0000 -4356.2606 -4353.0178 329585.6008 -4356.2606 -4353.0178 LINE MINIMIZER BRACKET: DX 4.83871e-06 9.80136e-05 DU -0.002868 0.013686 DUDX -14.0019 9.37957 482.476 PRESSURE: 2653 -4461.92 -106.499 -58.6774 -106.499 -4524.97 23.1273 -58.6774 23.1273 -4081.82 GPRESSURE: 2653 -4458.05 -107.356 -57.1839 -108.792 -4521.13 22.5141 -55.8756 21.9812 -4079.77 ENERGY: 2653 2583.7447 3618.5787 5554.2978 9.4896 -90762.8675 2257.3233 0.0000 0.0000 0.0000 -76739.4333 0.0000 -76739.4333 -76739.4333 0.0000 -4356.2393 -4352.9864 329585.6008 -4356.2393 -4352.9864 LINE MINIMIZER BRACKET: DX 4.83871e-07 9.80136e-05 DU -0.000244639 0.013686 DUDX 7.046 9.37957 482.476 PRESSURE: 2654 -4461.92 -106.498 -58.6763 -106.498 -4524.97 23.126 -58.6763 23.126 -4081.82 GPRESSURE: 2654 -4458.05 -107.355 -57.1819 -108.79 -4521.13 22.5137 -55.8742 21.9806 -4079.77 ENERGY: 2654 2583.7451 3618.5767 5554.2978 9.4896 -90762.8671 2257.3244 0.0000 0.0000 0.0000 -76739.4335 0.0000 -76739.4335 -76739.4335 0.0000 -4356.2369 -4352.9828 329585.6008 -4356.2369 -4352.9828 LINE MINIMIZER REDUCING GRADIENT FROM 5256.39 TO 5.25639 PRESSURE: 2655 -4461.3 -107.992 -60.038 -107.992 -4526.3 21.3379 -60.038 21.3379 -4085.71 GPRESSURE: 2655 -4460.84 -109.465 -57.062 -110.156 -4522.85 22.2829 -55.8536 21.3071 -4084.27 ENERGY: 2655 2581.9523 3615.8514 5554.1925 9.4924 -90761.6673 2258.6274 0.0000 0.0000 0.0000 -76741.5514 0.0000 -76741.5514 -76741.5514 0.0000 -4357.7699 -4355.9852 329585.6008 -4357.7699 -4355.9852 PRESSURE: 2656 -4462 -109.504 -61.3233 -109.504 -4528.81 19.4563 -61.3233 19.4563 -4090.81 GPRESSURE: 2656 -4463.82 -111.634 -56.853 -111.573 -4524.55 21.955 -55.7353 20.5405 -4088.88 ENERGY: 2656 2581.3609 3613.4919 5554.1033 9.5169 -90760.5430 2260.0856 0.0000 0.0000 0.0000 -76741.9843 0.0000 -76741.9843 -76741.9843 0.0000 -4360.5389 -4359.0817 329585.6008 -4360.5389 -4359.0817 PRESSURE: 2657 -4467.21 -112.26 -63.8986 -112.26 -4537.87 15.6386 -63.8986 15.6386 -4104.01 GPRESSURE: 2657 -4470.21 -115.793 -56.3716 -114.243 -4528.36 21.2479 -55.4495 18.9151 -4097.8 ENERGY: 2657 2583.7890 3609.8735 5553.9739 9.6298 -90758.4808 2263.5163 0.0000 0.0000 0.0000 -76737.6982 0.0000 -76737.6982 -76737.6982 0.0000 -4369.6956 -4365.4553 329585.6008 -4369.6956 -4365.4553 LINE MINIMIZER BRACKET: DX 0.00056019 0.00112038 DU -0.432894 4.28602 DUDX -2258.49 758.904 6879.14 PRESSURE: 2658 -4461.67 -109.142 -61.04 -109.142 -4528.04 19.921 -61.04 19.921 -4089.44 GPRESSURE: 2658 -4463.03 -111.106 -56.9416 -111.231 -4524.09 22.0336 -55.8024 20.7299 -4087.73 ENERGY: 2658 2581.3955 3614.0423 5554.1239 9.5088 -90760.7971 2259.7093 0.0000 0.0000 0.0000 -76742.0173 0.0000 -76742.0173 -76742.0173 0.0000 -4359.7179 -4358.2861 329585.6008 -4359.7179 -4358.2861 LINE MINIMIZER BRACKET: DX 0.00042141 0.00013878 DU -0.465963 0.0330693 DUDX -2258.49 9.03672 758.904 PRESSURE: 2659 -4461.62 -109.03 -60.9414 -109.03 -4527.83 20.0625 -60.9414 20.0625 -4089.02 GPRESSURE: 2659 -4462.82 -110.942 -56.956 -111.126 -4523.96 22.0575 -55.8086 20.7875 -4087.36 ENERGY: 2659 2581.4206 3614.2139 5554.1303 9.5066 -90760.8798 2259.5970 0.0000 0.0000 0.0000 -76742.0114 0.0000 -76742.0114 -76742.0114 0.0000 -4359.4888 -4358.0509 329585.6008 -4359.4888 -4358.0509 LINE MINIMIZER BRACKET: DX 4.2141e-05 0.00013878 DU -0.00596956 0.0330693 DUDX -218.107 9.03672 758.904 PRESSURE: 2660 -4461.68 -109.132 -61.027 -109.132 -4528.03 19.9368 -61.027 19.9368 -4089.4 GPRESSURE: 2660 -4463.02 -111.09 -56.9398 -111.221 -4524.09 22.0373 -55.8002 20.7371 -4087.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2581.3977 3614.0594 5554.1245 9.5086 -90760.8106 2259.6980 0.0000 0.0000 0.0000 -76742.0224 0.0000 -76742.0224 -76742.0224 0.0000 -4359.7008 -4358.2692 329585.6008 -4359.7008 -4358.2692 LINE MINIMIZER BRACKET: DX 3.79269e-05 4.2141e-06 DU -0.0110532 0.00508365 DUDX -218.107 -13.6762 9.03672 PRESSURE: 2661 -4461.68 -109.131 -61.0285 -109.131 -4528.03 19.9356 -61.0285 19.9356 -4089.4 GPRESSURE: 2661 -4463.02 -111.09 -56.9401 -111.221 -4524.09 22.0373 -55.8006 20.7367 -4087.7 ENERGY: 2661 2581.3975 3614.0577 5554.1244 9.5086 -90760.8089 2259.6992 0.0000 0.0000 0.0000 -76742.0215 0.0000 -76742.0215 -76742.0215 0.0000 -4359.7021 -4358.2704 329585.6008 -4359.7021 -4358.2704 LINE MINIMIZER BRACKET: DX 3.79269e-05 4.2141e-07 DU -0.0110532 0.000881659 DUDX -218.107 -13.6762 -11.4019 PRESSURE: 2662 -4461.68 -109.132 -61.027 -109.132 -4528.03 19.9368 -61.027 19.9368 -4089.4 GPRESSURE: 2662 -4463.02 -111.09 -56.9398 -111.221 -4524.09 22.0373 -55.8002 20.7371 -4087.7 ENERGY: 2662 2581.3977 3614.0594 5554.1245 9.5086 -90760.8106 2259.6980 0.0000 0.0000 0.0000 -76742.0224 0.0000 -76742.0224 -76742.0224 0.0000 -4359.7008 -4358.2692 329585.6008 -4359.7008 -4358.2692 LINE MINIMIZER REDUCING GRADIENT FROM 4633.27 TO 4.63327 PRESSURE: 2663 -4470.35 -109.25 -59.804 -109.25 -4535.26 21.0717 -59.804 21.0717 -4091.48 GPRESSURE: 2663 -4467.62 -110.805 -55.397 -110.537 -4525.16 23.0513 -54.2471 21.7747 -4085.62 ENERGY: 2663 2583.0977 3612.9491 5553.9675 9.5803 -90764.4062 2260.7064 0.0000 0.0000 0.0000 -76744.1051 0.0000 -76744.1051 -76744.1051 0.0000 -4365.6986 -4359.4667 329585.6008 -4365.6986 -4359.4667 PRESSURE: 2664 -4479.99 -109.243 -58.6092 -109.243 -4543.63 22.2386 -58.6092 22.2386 -4094.48 GPRESSURE: 2664 -4472.17 -110.413 -53.8682 -109.751 -4526.31 24.0928 -52.7185 22.8345 -4083.48 ENERGY: 2664 2585.7290 3612.1513 5553.8252 9.6680 -90768.0247 2261.8560 0.0000 0.0000 0.0000 -76744.7952 0.0000 -76744.7952 -76744.7952 0.0000 -4372.7029 -4360.6535 329585.6008 -4372.7029 -4360.6535 PRESSURE: 2665 -4502.58 -109.26 -56.236 -109.26 -4563.79 24.4176 -56.236 24.4176 -4103.61 GPRESSURE: 2665 -4481.56 -109.711 -50.8182 -108.26 -4528.79 25.9921 -49.667 24.7748 -4079.41 ENERGY: 2665 2593.8026 3611.4958 5553.5845 9.8915 -90775.5876 2264.6202 0.0000 0.0000 0.0000 -76742.1931 0.0000 -76742.1931 -76742.1931 0.0000 -4389.9946 -4363.2522 329585.6008 -4389.9946 -4363.2522 LINE MINIMIZER BRACKET: DX 0.000592271 0.00118454 DU -0.690059 2.60207 DUDX -2370.9 -86.9676 4564.01 PRESSURE: 2666 -4482.11 -109.244 -58.3681 -109.244 -4545.48 22.4529 -58.3681 22.4529 -4095.19 GPRESSURE: 2666 -4473.15 -110.338 -53.5619 -109.602 -4526.58 24.2823 -52.4104 23.0261 -4083.05 ENERGY: 2666 2586.3673 3612.0293 5553.7985 9.6875 -90768.7811 2262.1038 0.0000 0.0000 0.0000 -76744.7947 0.0000 -76744.7947 -76744.7947 0.0000 -4374.2588 -4360.9242 329585.6008 -4374.2588 -4360.9242 LINE MINIMIZER BRACKET: DX 0.000592271 0.000118454 DU -0.690059 0.000446117 DUDX -2370.9 -86.9676 372.865 LINE MINIMIZER REDUCING GRADIENT FROM 4859.38 TO 4.85938 PRESSURE: 2667 -4479.73 -107.533 -59.1112 -107.533 -4544.01 21.076 -59.1112 21.076 -4092.52 GPRESSURE: 2667 -4466.54 -107.487 -54.5707 -106.406 -4520.69 22.5077 -52.5846 21.4572 -4074.76 ENERGY: 2667 2588.3082 3612.1234 5553.6682 9.7016 -90773.7906 2263.1661 0.0000 0.0000 0.0000 -76746.8230 0.0000 -76746.8230 -76746.8230 0.0000 -4372.0870 -4353.9960 329585.6008 -4372.0870 -4353.9960 PRESSURE: 2668 -4478.59 -105.783 -59.7869 -105.783 -4543.61 19.6755 -59.7869 19.6755 -4090.96 GPRESSURE: 2668 -4460.05 -104.599 -55.513 -103.178 -4514.69 20.7044 -52.6849 19.8534 -4066.49 ENERGY: 2668 2591.1767 3612.4963 5553.5498 9.7225 -90778.8579 2264.3897 0.0000 0.0000 0.0000 -76747.5230 0.0000 -76747.5230 -76747.5230 0.0000 -4371.0529 -4347.0769 329585.6008 -4371.0529 -4347.0769 PRESSURE: 2669 -4479.88 -102.356 -61.1036 -102.356 -4546.41 16.6462 -61.1036 16.6462 -4090.98 GPRESSURE: 2669 -4447.25 -98.8915 -57.3304 -96.801 -4502.72 16.8255 -52.8566 16.3672 -4049.83 ENERGY: 2669 2599.7231 3614.0785 5553.3481 9.7846 -90789.2265 2267.3716 0.0000 0.0000 0.0000 -76744.9205 0.0000 -76744.9205 -76744.9205 0.0000 -4372.4233 -4333.2670 329585.6008 -4372.4233 -4333.2670 LINE MINIMIZER BRACKET: DX 0.00054832 0.00109664 DU -0.699984 2.60246 DUDX -2494.18 -98.851 4809.46 PRESSURE: 2670 -4478.52 -105.437 -59.9371 -105.437 -4543.69 19.4099 -59.9371 19.4099 -4090.82 GPRESSURE: 2670 -4458.77 -104.026 -55.717 -102.539 -4513.51 20.3577 -52.7202 19.5466 -4064.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2591.8622 3612.6043 5553.5275 9.7275 -90779.9009 2264.6548 0.0000 0.0000 0.0000 -76747.5246 0.0000 -76747.5246 -76747.5246 0.0000 -4371.0080 -4345.7186 329585.6008 -4371.0080 -4345.7186 LINE MINIMIZER BRACKET: DX 0.000109664 0.000986976 DU -0.00159037 2.60405 DUDX -98.851 384.655 4809.46 PRESSURE: 2671 -4478.54 -105.604 -59.8707 -105.604 -4543.64 19.528 -59.8707 19.528 -4090.86 GPRESSURE: 2671 -4459.38 -104.302 -55.6243 -102.847 -4514.08 20.5135 -52.7098 19.6842 -4065.64 ENERGY: 2671 2591.5273 3612.5509 5553.5382 9.7251 -90779.3911 2264.5262 0.0000 0.0000 0.0000 -76747.5236 0.0000 -76747.5236 -76747.5236 0.0000 -4371.0159 -4346.3652 329585.6008 -4371.0159 -4346.3652 LINE MINIMIZER BRACKET: DX 5.28398e-05 0.000986976 DU -0.000990036 2.60405 DUDX 151.423 384.655 4809.46 PRESSURE: 2672 -4478.52 -105.437 -59.9371 -105.437 -4543.69 19.4099 -59.9371 19.4099 -4090.82 GPRESSURE: 2672 -4458.77 -104.026 -55.717 -102.539 -4513.51 20.3577 -52.7203 19.5466 -4064.88 ENERGY: 2672 2591.8622 3612.6043 5553.5275 9.7275 -90779.9009 2264.6548 0.0000 0.0000 0.0000 -76747.5246 0.0000 -76747.5246 -76747.5246 0.0000 -4371.0080 -4345.7186 329585.6008 -4371.0080 -4345.7186 LINE MINIMIZER REDUCING GRADIENT FROM 5997.31 TO 5.99731 PRESSURE: 2673 -4478.3 -109.753 -60.0253 -109.753 -4539.22 18.7048 -60.0253 18.7048 -4089.5 GPRESSURE: 2673 -4463.25 -107.993 -56.1359 -105.879 -4515.41 20.6613 -52.6483 19.7011 -4065.85 ENERGY: 2673 2589.6850 3613.9625 5553.4380 9.6832 -90782.5608 2266.2413 0.0000 0.0000 0.0000 -76749.5508 0.0000 -76749.5508 -76749.5508 0.0000 -4369.0075 -4348.1726 329585.6008 -4369.0075 -4348.1726 PRESSURE: 2674 -4479.8 -114.103 -60.1782 -114.103 -4536.27 17.9987 -60.1782 17.9987 -4089.65 GPRESSURE: 2674 -4468.06 -111.992 -56.6075 -109.249 -4517.39 20.9712 -52.6414 19.8481 -4066.95 ENERGY: 2674 2588.7986 3615.6569 5553.3638 9.6560 -90785.4123 2268.0316 0.0000 0.0000 0.0000 -76749.9054 0.0000 -76749.9054 -76749.9054 0.0000 -4368.5715 -4350.7999 329585.6008 -4368.5715 -4350.7999 PRESSURE: 2675 -4487.16 -122.965 -60.2713 -122.965 -4534.82 16.3787 -60.2713 16.3787 -4093.82 GPRESSURE: 2675 -4477.78 -120.106 -57.2894 -116.126 -4521.45 21.3899 -52.3834 19.8932 -4069.04 ENERGY: 2675 2590.9142 3620.0549 5553.2612 9.6532 -90791.3456 2272.2897 0.0000 0.0000 0.0000 -76745.1724 0.0000 -76745.1724 -76745.1724 0.0000 -4371.9328 -4356.0938 329585.6008 -4371.9328 -4356.0938 LINE MINIMIZER BRACKET: DX 0.000493888 0.000987776 DU -0.354516 4.733 DUDX -2431.55 1168.46 8512.5 PRESSURE: 2676 -4479.14 -112.783 -60.1489 -112.783 -4537.02 18.2438 -60.1489 18.2438 -4089.42 GPRESSURE: 2676 -4466.53 -110.783 -56.4818 -108.233 -4516.77 20.9001 -52.6611 19.8298 -4066.57 ENERGY: 2676 2588.9350 3615.0962 5553.3851 9.6625 -90784.4970 2267.4544 0.0000 0.0000 0.0000 -76749.9637 0.0000 -76749.9637 -76749.9637 0.0000 -4368.5264 -4349.9535 329585.6008 -4368.5264 -4349.9535 LINE MINIMIZER BRACKET: DX 0.000340917 0.000152971 DU -0.412871 0.0583542 DUDX -2431.55 49.3142 1168.46 PRESSURE: 2677 -4479.05 -112.473 -60.1442 -112.473 -4537.24 18.2662 -60.1442 18.2662 -4089.42 GPRESSURE: 2677 -4466.22 -110.498 -56.455 -107.99 -4516.66 20.8517 -52.6677 19.7927 -4066.52 ENERGY: 2677 2588.9824 3614.9756 5553.3901 9.6642 -90784.3219 2267.3286 0.0000 0.0000 0.0000 -76749.9810 0.0000 -76749.9810 -76749.9810 0.0000 -4368.5676 -4349.7986 329585.6008 -4368.5676 -4349.7986 LINE MINIMIZER BRACKET: DX 0.000306826 3.40917e-05 DU -0.430197 0.0173262 DUDX -2431.55 -199.532 49.3142 PRESSURE: 2678 -4479.06 -112.523 -60.1455 -112.523 -4537.21 18.2681 -60.1455 18.2681 -4089.4 GPRESSURE: 2678 -4466.26 -110.544 -56.4592 -108.031 -4516.68 20.8637 -52.6676 19.8026 -4066.51 ENERGY: 2678 2588.9753 3614.9925 5553.3894 9.6640 -90784.3448 2267.3463 0.0000 0.0000 0.0000 -76749.9773 0.0000 -76749.9773 -76749.9773 0.0000 -4368.5593 -4349.8183 329585.6008 -4368.5593 -4349.8183 LINE MINIMIZER BRACKET: DX 0.000306826 4.80562e-06 DU -0.430197 0.00370058 DUDX -2431.55 -199.532 -164.415 PRESSURE: 2679 -4479.05 -112.473 -60.1442 -112.473 -4537.24 18.2662 -60.1442 18.2662 -4089.42 GPRESSURE: 2679 -4466.22 -110.498 -56.4549 -107.99 -4516.66 20.8517 -52.6677 19.7927 -4066.52 ENERGY: 2679 2588.9824 3614.9756 5553.3901 9.6642 -90784.3219 2267.3286 0.0000 0.0000 0.0000 -76749.9810 0.0000 -76749.9810 -76749.9810 0.0000 -4368.5676 -4349.7986 329585.6008 -4368.5676 -4349.7986 LINE MINIMIZER REDUCING GRADIENT FROM 5039.24 TO 5.03924 PRESSURE: 2680 -4464.24 -110.098 -60.3658 -110.098 -4517.42 18.0084 -60.3658 18.0084 -4070.7 GPRESSURE: 2680 -4463.53 -109.001 -57.0586 -106.301 -4511.16 21.7454 -54.2957 20.2261 -4062.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2584.4282 3616.2243 5553.3402 9.6142 -90784.1584 2268.4679 0.0000 0.0000 0.0000 -76752.0836 0.0000 -76752.0836 -76752.0836 0.0000 -4350.7867 -4345.7338 329585.6008 -4350.7867 -4345.7338 PRESSURE: 2681 -4450.57 -107.746 -60.5236 -107.746 -4498.89 17.5964 -60.5236 17.5964 -4053.03 GPRESSURE: 2681 -4460.86 -107.53 -57.6057 -104.644 -4505.81 22.5205 -55.8645 20.5359 -4058.47 ENERGY: 2681 2580.9057 3617.8483 5553.3079 9.5886 -90784.0554 2269.7463 0.0000 0.0000 0.0000 -76752.6586 0.0000 -76752.6586 -76752.6586 0.0000 -4334.1625 -4341.7154 329585.6008 -4334.1625 -4341.7154 PRESSURE: 2682 -4426.8 -103.059 -60.7942 -103.059 -4465.38 16.7762 -60.7942 16.7762 -4021.15 GPRESSURE: 2682 -4455.74 -104.594 -58.6516 -101.34 -4495.21 24.1915 -59.0106 21.2435 -4050.72 ENERGY: 2682 2576.9457 3622.2221 5553.2961 9.6107 -90784.1007 2272.7498 0.0000 0.0000 0.0000 -76749.2764 0.0000 -76749.2764 -76749.2764 0.0000 -4304.4421 -4333.8905 329585.6008 -4304.4421 -4333.8905 LINE MINIMIZER BRACKET: DX 0.00056414 0.00112828 DU -0.575028 3.38223 DUDX -2347.76 349.504 5780.31 PRESSURE: 2683 -4452.26 -108.032 -60.4971 -108.032 -4501.19 17.6404 -60.4971 17.6404 -4055.23 GPRESSURE: 2683 -4461.21 -107.705 -57.5299 -104.842 -4506.49 22.4111 -55.6562 20.4855 -4059 ENERGY: 2683 2581.2981 3617.6200 5553.3110 9.5905 -90784.0717 2269.5751 0.0000 0.0000 0.0000 -76752.6769 0.0000 -76752.6769 -76752.6769 0.0000 -4336.2284 -4342.2329 329585.6008 -4336.2284 -4342.2329 LINE MINIMIZER BRACKET: DX 0.000492117 7.20224e-05 DU -0.59331 0.0182822 DUDX -2347.76 4.91927 349.504 LINE MINIMIZER REDUCING GRADIENT FROM 4220.43 TO 4.22043 PRESSURE: 2684 -4449.18 -104.296 -60.5911 -104.296 -4496.61 15.9697 -60.5911 15.9697 -4044.56 GPRESSURE: 2684 -4460.24 -104.329 -58.081 -101.744 -4505.89 19.3845 -56.6905 17.5007 -4053.84 ENERGY: 2684 2580.7776 3619.9873 5553.2512 9.6144 -90788.6192 2270.4524 0.0000 0.0000 0.0000 -76754.5363 0.0000 -76754.5363 -76754.5363 0.0000 -4330.1168 -4339.9906 329585.6008 -4330.1168 -4339.9906 PRESSURE: 2685 -4447.21 -100.621 -60.7337 -100.621 -4492.99 14.2902 -60.7337 14.2902 -4035.02 GPRESSURE: 2685 -4459.43 -100.985 -58.676 -98.6882 -4505.27 16.375 -57.7788 14.5129 -4048.94 ENERGY: 2685 2581.2040 3622.6636 5553.2075 9.6530 -90793.2714 2271.4398 0.0000 0.0000 0.0000 -76755.1035 0.0000 -76755.1035 -76755.1035 0.0000 -4325.0718 -4337.8811 329585.6008 -4325.0718 -4337.8811 PRESSURE: 2686 -4446.3 -93.1764 -60.8665 -93.1764 -4488.62 10.9513 -60.8665 10.9513 -4018.62 GPRESSURE: 2686 -4457.96 -94.1241 -59.703 -92.4135 -4504.01 10.4143 -59.8309 8.58607 -4039.17 ENERGY: 2686 2584.9081 3628.9411 5553.1685 9.7739 -90802.6185 2273.7654 0.0000 0.0000 0.0000 -76752.0615 0.0000 -76752.0615 -76752.0615 0.0000 -4317.8465 -4333.7120 329585.6008 -4317.8465 -4333.7120 LINE MINIMIZER BRACKET: DX 0.000597514 0.00119503 DU -0.567225 3.04204 DUDX -1988.16 254.344 4780.71 PRESSURE: 2687 -4447.36 -101.011 -60.7209 -101.011 -4493.31 14.4639 -60.7209 14.4639 -4035.95 GPRESSURE: 2687 -4459.5 -101.341 -58.6148 -99.0128 -4505.32 16.6889 -57.6663 14.8261 -4049.41 ENERGY: 2687 2581.1142 3622.3662 5553.2113 9.6482 -90792.7597 2271.3301 0.0000 0.0000 0.0000 -76755.0896 0.0000 -76755.0896 -76755.0896 0.0000 -4325.5368 -4338.0795 329585.6008 -4325.5368 -4338.0795 LINE MINIMIZER BRACKET: DX 6.31305e-05 0.00119503 DU -0.0139344 3.04204 DUDX 17.0208 254.344 4780.71 PRESSURE: 2688 -4447.21 -100.621 -60.7337 -100.621 -4492.99 14.2902 -60.7337 14.2902 -4035.02 GPRESSURE: 2688 -4459.43 -100.985 -58.676 -98.6882 -4505.27 16.375 -57.7788 14.5129 -4048.94 ENERGY: 2688 2581.2040 3622.6636 5553.2075 9.6530 -90793.2714 2271.4398 0.0000 0.0000 0.0000 -76755.1035 0.0000 -76755.1035 -76755.1035 0.0000 -4325.0718 -4337.8811 329585.6008 -4325.0718 -4337.8811 LINE MINIMIZER REDUCING GRADIENT FROM 5949.53 TO 5.94953 PRESSURE: 2689 -4455.44 -103.183 -59.3185 -103.183 -4500.44 15.4499 -59.3185 15.4499 -4046.41 GPRESSURE: 2689 -4463.86 -103.76 -58.0062 -101.527 -4510.09 15.4561 -56.724 14.4339 -4055.67 ENERGY: 2689 2582.4073 3625.7592 5553.0921 9.6898 -90801.0048 2272.7718 0.0000 0.0000 0.0000 -76757.2846 0.0000 -76757.2846 -76757.2846 0.0000 -4334.0970 -4343.2068 329585.6008 -4334.0970 -4343.2068 PRESSURE: 2690 -4464.89 -105.762 -57.9058 -105.762 -4509.26 16.6733 -57.9058 16.6733 -4059.09 GPRESSURE: 2690 -4468.09 -106.512 -57.338 -104.354 -4514.84 14.6103 -55.6868 14.428 -4062.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2584.6787 3629.1788 5552.9918 9.7386 -90808.7074 2274.2773 0.0000 0.0000 0.0000 -76757.8420 0.0000 -76757.8420 -76757.8420 0.0000 -4344.4123 -4348.4465 329585.6008 -4344.4123 -4348.4465 PRESSURE: 2691 -4488.61 -110.791 -55.0751 -110.791 -4531.63 19.3195 -55.0751 19.3195 -4088.59 GPRESSURE: 2691 -4477.12 -111.767 -55.9884 -109.771 -4524.73 13.1486 -53.6419 14.6011 -4076.21 ENERGY: 2691 2592.4725 3636.9877 5552.8366 9.8721 -90824.6441 2277.8536 0.0000 0.0000 0.0000 -76754.6216 0.0000 -76754.6216 -76754.6216 0.0000 -4369.6101 -4359.3518 329585.6008 -4369.6101 -4359.3518 LINE MINIMIZER BRACKET: DX 0.000483918 0.000967837 DU -0.557426 3.22048 DUDX -2872.45 244.087 6634.38 PRESSURE: 2692 -4463.86 -105.52 -58.0151 -105.52 -4508.31 16.5511 -58.0151 16.5511 -4057.75 GPRESSURE: 2692 -4467.65 -106.256 -57.3707 -104.088 -4514.36 14.694 -55.7589 14.4297 -4061.73 ENERGY: 2692 2584.4032 3628.8223 5553.0012 9.7332 -90807.9263 2274.1187 0.0000 0.0000 0.0000 -76757.8477 0.0000 -76757.8477 -76757.8477 0.0000 -4343.3087 -4347.9135 329585.6008 -4343.3087 -4347.9135 LINE MINIMIZER BRACKET: DX 0.000435527 4.83918e-05 DU -0.563136 0.00570986 DUDX -2872.45 -69.596 244.087 PRESSURE: 2693 -4464.04 -105.563 -57.9967 -105.563 -4508.49 16.5758 -57.9967 16.5758 -4058 GPRESSURE: 2693 -4467.72 -106.301 -57.3658 -104.135 -4514.46 14.6805 -55.7473 14.4313 -4061.85 ENERGY: 2693 2584.4535 3628.8882 5552.9994 9.7342 -90808.0697 2274.1480 0.0000 0.0000 0.0000 -76757.8464 0.0000 -76757.8464 -76757.8464 0.0000 -4343.5106 -4348.0107 329585.6008 -4343.5106 -4348.0107 LINE MINIMIZER BRACKET: DX 0.000435527 8.97679e-06 DU -0.563136 0.00136824 DUDX -2872.45 -69.596 -11.4779 PRESSURE: 2694 -4463.86 -105.52 -58.0151 -105.52 -4508.31 16.5511 -58.0151 16.5511 -4057.75 GPRESSURE: 2694 -4467.65 -106.256 -57.3707 -104.088 -4514.36 14.694 -55.7589 14.4297 -4061.73 ENERGY: 2694 2584.4032 3628.8223 5553.0012 9.7332 -90807.9263 2274.1187 0.0000 0.0000 0.0000 -76757.8478 0.0000 -76757.8478 -76757.8478 0.0000 -4343.3087 -4347.9135 329585.6008 -4343.3087 -4347.9135 LINE MINIMIZER REDUCING GRADIENT FROM 5955.93 TO 5.95593 PRESSURE: 2695 -4459.13 -102.822 -56.6073 -102.822 -4504.65 16.9854 -56.6073 16.9854 -4057.93 GPRESSURE: 2695 -4464.26 -104.134 -56.9967 -102.243 -4510.52 14.8926 -54.8604 15.5921 -4060.71 ENERGY: 2695 2583.9969 3629.2386 5552.8775 9.6779 -90811.0310 2275.0993 0.0000 0.0000 0.0000 -76760.1408 0.0000 -76760.1408 -76760.1408 0.0000 -4340.5690 -4345.1646 329585.6008 -4340.5690 -4345.1646 PRESSURE: 2696 -4455.74 -100.126 -55.1941 -100.126 -4502.46 17.4772 -55.1941 17.4772 -4059.47 GPRESSURE: 2696 -4460.86 -101.978 -56.6121 -100.371 -4506.79 15.1548 -53.9582 16.8115 -4059.82 ENERGY: 2696 2584.5994 3629.9408 5552.7695 9.6405 -90814.2641 2276.2623 0.0000 0.0000 0.0000 -76761.0517 0.0000 -76761.0517 -76761.0517 0.0000 -4339.2242 -4342.4921 329585.6008 -4339.2242 -4342.4921 PRESSURE: 2697 -4453.09 -94.631 -52.2504 -94.631 -4502 18.6671 -52.2504 18.6671 -4066.24 GPRESSURE: 2697 -4454.11 -97.4596 -55.7043 -96.4429 -4499.13 15.8956 -52.0679 19.4249 -4058.08 ENERGY: 2697 2588.8541 3632.2014 5552.6006 9.6192 -90820.9120 2279.1800 0.0000 0.0000 0.0000 -76758.4568 0.0000 -76758.4568 -76758.4568 0.0000 -4340.4416 -4337.1054 329585.6008 -4340.4416 -4337.1054 LINE MINIMIZER BRACKET: DX 0.000501087 0.00100217 DU -0.910958 2.59496 DUDX -3125.22 -267.082 5563.29 PRESSURE: 2698 -4455.27 -99.5857 -54.9195 -99.5857 -4502.18 17.5979 -54.9195 17.5979 -4059.91 GPRESSURE: 2698 -4460.22 -101.544 -56.5405 -99.9904 -4506.05 15.2305 -53.7892 17.0749 -4059.63 ENERGY: 2698 2584.8414 3630.1155 5552.7497 9.6351 -90814.9253 2276.5177 0.0000 0.0000 0.0000 -76761.0659 0.0000 -76761.0659 -76761.0659 0.0000 -4339.1207 -4341.9659 329585.6008 -4339.1207 -4341.9659 LINE MINIMIZER BRACKET: DX 0.000100217 0.000901956 DU -0.0141554 2.60912 DUDX -267.082 308.234 5563.29 PRESSURE: 2699 -4455.42 -99.762 -55.0038 -99.762 -4502.28 17.5547 -55.0038 17.5547 -4059.74 GPRESSURE: 2699 -4460.44 -101.684 -56.5555 -100.112 -4506.31 15.2029 -53.8368 16.9837 -4059.68 ENERGY: 2699 2584.7539 3630.0543 5552.7564 9.6369 -90814.6963 2276.4292 0.0000 0.0000 0.0000 -76761.0656 0.0000 -76761.0656 -76761.0656 0.0000 -4339.1479 -4342.1441 329585.6008 -4339.1479 -4342.1441 LINE MINIMIZER BRACKET: DX 3.43623e-05 0.000901956 DU -0.000277431 2.60912 DUDX 110.81 308.234 5563.29 PRESSURE: 2700 -4455.27 -99.5857 -54.9195 -99.5857 -4502.18 17.5979 -54.9195 17.5979 -4059.91 GPRESSURE: 2700 -4460.22 -101.544 -56.5405 -99.9904 -4506.05 15.2305 -53.7892 17.0749 -4059.63 TIMING: 2700 CPU: 391.172, 0.143099/step Wall: 391.172, 0.143099/step, 0.0516747 hours remaining, 2578.546875 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 2584.8414 3630.1155 5552.7497 9.6351 -90814.9253 2276.5177 0.0000 0.0000 0.0000 -76761.0659 0.0000 -76761.0659 -76761.0659 0.0000 -4339.1207 -4341.9659 329585.6008 -4339.1207 -4341.9659 LINE MINIMIZER REDUCING GRADIENT FROM 6157.81 TO 6.15781 PRESSURE: 2701 -4451.03 -95.5917 -53.2452 -95.5917 -4497.87 16.254 -53.2452 16.254 -4045.45 GPRESSURE: 2701 -4461.44 -97.2526 -55.3369 -96.6212 -4505.12 14.7432 -52.1729 16.6701 -4049.87 ENERGY: 2701 2582.7918 3628.3856 5552.7037 9.5777 -90813.8518 2277.2166 0.0000 0.0000 0.0000 -76763.1765 0.0000 -76763.1765 -76763.1765 0.0000 -4331.4511 -4338.8081 329585.6008 -4331.4511 -4338.8081 PRESSURE: 2702 -4448.24 -91.5154 -51.5608 -91.5154 -4495.03 14.9915 -51.5608 14.9915 -4032.25 GPRESSURE: 2702 -4462.65 -92.8546 -54.1176 -93.1527 -4504.2 14.3439 -50.5414 16.3335 -4040.07 ENERGY: 2702 2581.9482 3626.9716 5552.6743 9.5393 -90812.8125 2278.1362 0.0000 0.0000 0.0000 -76763.5429 0.0000 -76763.5429 -76763.5429 0.0000 -4325.1724 -4335.6411 329585.6008 -4325.1724 -4335.6411 PRESSURE: 2703 -4447.24 -83.0028 -48.1476 -83.0028 -4493.66 12.5799 -48.1476 12.5799 -4010.01 GPRESSURE: 2703 -4465.28 -83.6386 -51.6166 -85.8164 -4502.3 13.6801 -47.2438 15.7813 -4020.72 ENERGY: 2703 2583.8865 3625.0912 5552.6660 9.5192 -90811.0285 2280.6898 0.0000 0.0000 0.0000 -76759.1757 0.0000 -76759.1757 -76759.1757 0.0000 -4316.9673 -4329.4356 329585.6008 -4316.9673 -4329.4356 LINE MINIMIZER BRACKET: DX 0.000473794 0.000947589 DU -0.366455 4.36721 DUDX -2604.62 971.73 8241.5 PRESSURE: 2704 -4448.9 -92.6979 -51.9789 -92.6979 -4495.7 15.309 -51.9789 15.309 -4035.78 GPRESSURE: 2704 -4462.34 -94.1285 -54.407 -94.1692 -4504.49 14.424 -50.9455 16.3948 -4042.79 ENERGY: 2704 2582.0619 3627.3336 5552.6808 9.5481 -90813.1100 2277.8573 0.0000 0.0000 0.0000 -76763.6284 0.0000 -76763.6284 -76763.6284 0.0000 -4326.7950 -4336.5384 329585.6008 -4326.7950 -4336.5384 LINE MINIMIZER BRACKET: DX 0.000341888 0.000131906 DU -0.451921 0.0854666 DUDX -2604.62 -27.4139 971.73 PRESSURE: 2705 -4448.83 -92.5794 -51.9364 -92.5794 -4495.63 15.2824 -51.9364 15.2824 -4035.43 GPRESSURE: 2705 -4462.37 -94.0005 -54.3769 -94.0676 -4504.46 14.4212 -50.9038 16.3941 -4042.52 ENERGY: 2705 2582.0463 3627.2963 5552.6801 9.5471 -90813.0808 2277.8844 0.0000 0.0000 0.0000 -76763.6266 0.0000 -76763.6266 -76763.6266 0.0000 -4326.6286 -4336.4497 329585.6008 -4326.6286 -4336.4497 LINE MINIMIZER BRACKET: DX 0.000341888 1.31906e-05 DU -0.451921 0.00175855 DUDX -2604.62 -27.4139 72.3403 PRESSURE: 2706 -4448.89 -92.687 -51.9762 -92.687 -4495.69 15.3066 -51.9762 15.3066 -4035.74 GPRESSURE: 2706 -4462.34 -94.1166 -54.4057 -94.1599 -4504.48 14.424 -50.9427 16.3948 -4042.76 ENERGY: 2706 2582.0603 3627.3298 5552.6807 9.5480 -90813.1041 2277.8600 0.0000 0.0000 0.0000 -76763.6252 0.0000 -76763.6252 -76763.6252 0.0000 -4326.7747 -4336.5261 329585.6008 -4326.7747 -4336.5261 LINE MINIMIZER BRACKET: DX 0.000341888 1.31906e-06 DU -0.451921 0.00316713 DUDX -2604.62 -27.4139 -17.4507 PRESSURE: 2707 -4448.9 -92.6979 -51.9789 -92.6979 -4495.7 15.309 -51.9789 15.309 -4035.78 GPRESSURE: 2707 -4462.34 -94.1285 -54.407 -94.1692 -4504.49 14.424 -50.9455 16.3948 -4042.79 ENERGY: 2707 2582.0619 3627.3336 5552.6808 9.5481 -90813.1100 2277.8573 0.0000 0.0000 0.0000 -76763.6284 0.0000 -76763.6284 -76763.6284 0.0000 -4326.7950 -4336.5384 329585.6008 -4326.7950 -4336.5384 LINE MINIMIZER REDUCING GRADIENT FROM 5831.39 TO 5.83139 PRESSURE: 2708 -4447.34 -94.2718 -52.4875 -94.2718 -4494.67 16.4994 -52.4875 16.4994 -4037.63 GPRESSURE: 2708 -4462.17 -94.1312 -53.9592 -95.1846 -4503.58 16.1099 -50.3964 17.6786 -4044.61 ENERGY: 2708 2580.9502 3624.4104 5552.6713 9.5289 -90812.0676 2278.8034 0.0000 0.0000 0.0000 -76765.7034 0.0000 -76765.7034 -76765.7034 0.0000 -4326.5482 -4336.7882 329585.6008 -4326.5482 -4336.7882 PRESSURE: 2709 -4447.17 -95.8379 -52.9775 -95.8379 -4494.91 17.6725 -52.9775 17.6725 -4040.73 GPRESSURE: 2709 -4462.07 -94.1052 -53.4996 -96.1791 -4502.61 17.7948 -49.8349 18.9491 -4046.5 ENERGY: 2709 2580.9263 3621.8288 5552.6826 9.5338 -90811.0990 2279.9454 0.0000 0.0000 0.0000 -76766.1821 0.0000 -76766.1821 -76766.1821 0.0000 -4327.6027 -4337.0616 329585.6008 -4327.6027 -4337.0616 PRESSURE: 2710 -4450.78 -98.9226 -54.0414 -98.9226 -4499.56 20.1163 -54.0414 20.1163 -4050.64 GPRESSURE: 2710 -4461.86 -93.9182 -52.6947 -98.0555 -4500.87 21.2634 -48.8455 21.5493 -4050.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2584.1441 3617.6919 5552.7669 9.6168 -90809.4496 2282.8531 0.0000 0.0000 0.0000 -76762.3769 0.0000 -76762.3769 -76762.3769 0.0000 -4333.6614 -4337.7261 329585.6008 -4333.6614 -4337.7261 LINE MINIMIZER BRACKET: DX 0.000498091 0.000996182 DU -0.478737 3.80524 DUDX -2639.27 566.741 7054.85 PRESSURE: 2711 -4447.14 -95.5278 -52.9045 -95.5278 -4494.79 17.4704 -52.9045 17.4704 -4040.07 GPRESSURE: 2711 -4462.13 -94.0927 -53.6029 -95.9773 -4502.81 17.4962 -49.9559 18.7282 -4046.15 ENERGY: 2711 2580.8486 3622.2818 5552.6790 9.5311 -90811.2932 2279.7184 0.0000 0.0000 0.0000 -76766.2343 0.0000 -76766.2343 -76766.2343 0.0000 -4327.3326 -4337.0326 329585.6008 -4327.3326 -4337.0326 LINE MINIMIZER BRACKET: DX 0.000405712 9.23789e-05 DU -0.530969 0.0522322 DUDX -2639.27 -29.2014 566.741 PRESSURE: 2712 -4447.14 -95.5499 -52.9066 -95.5499 -4494.79 17.4958 -52.9066 17.4958 -4040.13 GPRESSURE: 2712 -4462.12 -94.0843 -53.5871 -95.9886 -4502.79 17.5307 -49.9388 18.7556 -4046.18 ENERGY: 2712 2580.8547 3622.2359 5552.6793 9.5313 -90811.2708 2279.7408 0.0000 0.0000 0.0000 -76766.2287 0.0000 -76766.2287 -76766.2287 0.0000 -4327.3543 -4337.0323 329585.6008 -4327.3543 -4337.0323 LINE MINIMIZER BRACKET: DX 0.000405712 9.23789e-06 DU -0.530969 0.00559392 DUDX -2639.27 -29.2014 30.3336 PRESSURE: 2713 -4447.14 -95.5322 -52.9037 -95.5322 -4494.78 17.4725 -52.9037 17.4725 -4040.07 GPRESSURE: 2713 -4462.13 -94.0942 -53.6002 -95.9803 -4502.81 17.499 -49.953 18.7307 -4046.15 ENERGY: 2713 2580.8492 3622.2772 5552.6790 9.5311 -90811.2893 2279.7207 0.0000 0.0000 0.0000 -76766.2321 0.0000 -76766.2321 -76766.2321 0.0000 -4327.3328 -4337.0307 329585.6008 -4327.3328 -4337.0307 LINE MINIMIZER BRACKET: DX 0.000405712 9.23789e-07 DU -0.530969 0.00221409 DUDX -2639.27 -29.2014 -23.2631 PRESSURE: 2714 -4447.14 -95.5278 -52.9045 -95.5278 -4494.79 17.4704 -52.9045 17.4704 -4040.07 GPRESSURE: 2714 -4462.13 -94.0927 -53.6029 -95.9773 -4502.81 17.4962 -49.9559 18.7282 -4046.15 ENERGY: 2714 2580.8486 3622.2818 5552.6790 9.5311 -90811.2932 2279.7184 0.0000 0.0000 0.0000 -76766.2343 0.0000 -76766.2343 -76766.2343 0.0000 -4327.3326 -4337.0326 329585.6008 -4327.3326 -4337.0326 LINE MINIMIZER REDUCING GRADIENT FROM 4617.63 TO 4.61763 PRESSURE: 2715 -4452.09 -95.1325 -55.5693 -95.1325 -4500.34 17.7283 -55.5693 17.7283 -4053.82 GPRESSURE: 2715 -4459.15 -92.8115 -55.1848 -95.3619 -4498.56 17.6771 -52.3813 18.7892 -4051.66 ENERGY: 2715 2583.5535 3619.9188 5552.6459 9.5076 -90814.8438 2281.2161 0.0000 0.0000 0.0000 -76768.0019 0.0000 -76768.0019 -76768.0019 0.0000 -4335.4200 -4336.4559 329585.6008 -4335.4200 -4336.4559 PRESSURE: 2716 -4458.17 -94.7411 -58.2407 -94.7411 -4506.92 17.9518 -58.2407 17.9518 -4068.49 GPRESSURE: 2716 -4456.28 -91.5363 -56.784 -94.7592 -4494.28 17.8112 -54.813 18.784 -4057.19 ENERGY: 2716 2587.3744 3617.9158 5552.6289 9.5051 -90818.3990 2282.8521 0.0000 0.0000 0.0000 -76768.1227 0.0000 -76768.1227 -76768.1227 0.0000 -4344.5271 -4335.9159 329585.6008 -4344.5271 -4335.9159 PRESSURE: 2717 -4473.92 -93.8445 -63.4335 -93.8445 -4523.34 18.4269 -63.4335 18.4269 -4100.8 GPRESSURE: 2717 -4451.13 -88.8878 -59.8466 -93.4686 -4485.87 18.0438 -59.5692 18.7363 -4068.51 ENERGY: 2717 2598.3847 3614.9908 5552.6428 9.5624 -90825.7200 2286.5568 0.0000 0.0000 0.0000 -76763.5825 0.0000 -76763.5825 -76763.5825 0.0000 -4366.0170 -4335.1703 329585.6008 -4366.0170 -4335.1703 LINE MINIMIZER BRACKET: DX 0.000553905 0.00110781 DU -0.120776 4.5402 DUDX -1747.62 1137.2 6965.34 PRESSURE: 2718 -4455.46 -94.8899 -57.1274 -94.8899 -4504.05 17.8979 -57.1274 17.8979 -4062.2 GPRESSURE: 2718 -4457.45 -92.0548 -56.1216 -94.9953 -4496.09 17.7986 -53.7989 18.8326 -4054.84 ENERGY: 2718 2585.6352 3618.7123 5552.6341 9.5036 -90816.8968 2282.1486 0.0000 0.0000 0.0000 -76768.2631 0.0000 -76768.2631 -76768.2631 0.0000 -4340.5704 -4336.1272 329585.6008 -4340.5704 -4336.1272 LINE MINIMIZER BRACKET: DX 0.000321512 0.000232394 DU -0.261103 0.140326 DUDX -1747.62 -75.2723 1137.2 PRESSURE: 2719 -4455.7 -94.876 -57.2413 -94.876 -4504.32 17.9089 -57.2413 17.9089 -4062.84 GPRESSURE: 2719 -4457.31 -92.004 -56.1901 -94.9719 -4495.9 17.8055 -53.9033 18.8342 -4055.1 ENERGY: 2719 2585.8002 3618.6298 5552.6334 9.5036 -90817.0449 2282.2178 0.0000 0.0000 0.0000 -76768.2600 0.0000 -76768.2600 -76768.2600 0.0000 -4340.9556 -4336.1036 329585.6008 -4340.9556 -4336.1036 LINE MINIMIZER BRACKET: DX 0.000321512 2.32394e-05 DU -0.261103 0.00301444 DUDX -1747.62 -75.2723 45.7898 PRESSURE: 2720 -4455.51 -94.884 -57.1465 -94.884 -4504.1 17.8935 -57.1465 17.8935 -4062.31 GPRESSURE: 2720 -4457.43 -92.0418 -56.1325 -94.9876 -4496.06 17.7937 -53.816 18.8264 -4054.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2585.6653 3618.6971 5552.6340 9.5036 -90816.9230 2282.1613 0.0000 0.0000 0.0000 -76768.2618 0.0000 -76768.2618 -76768.2618 0.0000 -4340.6399 -4336.1221 329585.6008 -4340.6399 -4336.1221 LINE MINIMIZER BRACKET: DX 0.000321512 4.26685e-06 DU -0.261103 0.00130082 DUDX -1747.62 -75.2723 -53.0303 PRESSURE: 2721 -4455.46 -94.8899 -57.1274 -94.8899 -4504.05 17.8979 -57.1274 17.8979 -4062.2 GPRESSURE: 2721 -4457.45 -92.0548 -56.1216 -94.9953 -4496.09 17.7986 -53.7989 18.8326 -4054.84 ENERGY: 2721 2585.6352 3618.7123 5552.6341 9.5036 -90816.8968 2282.1486 0.0000 0.0000 0.0000 -76768.2631 0.0000 -76768.2631 -76768.2631 0.0000 -4340.5704 -4336.1272 329585.6008 -4340.5704 -4336.1272 LINE MINIMIZER REDUCING GRADIENT FROM 5013.39 TO 5.01339 PRESSURE: 2722 -4471.55 -93.1211 -57.5325 -93.1211 -4517.09 16.1851 -57.5325 16.1851 -4067.9 GPRESSURE: 2722 -4464.33 -90.5667 -56.6599 -93.8144 -4498.45 16.2451 -55.581 16.8409 -4053.49 ENERGY: 2722 2588.6912 3617.3542 5552.5787 9.4648 -90821.9627 2283.7369 0.0000 0.0000 0.0000 -76770.1369 0.0000 -76770.1369 -76770.1369 0.0000 -4352.1784 -4338.7563 329585.6008 -4352.1784 -4338.7563 PRESSURE: 2723 -4488.71 -91.2853 -57.905 -91.2853 -4531.24 14.6184 -57.905 14.6184 -4074.71 GPRESSURE: 2723 -4471.19 -89.0468 -57.1693 -92.6061 -4500.8 14.8299 -57.3467 14.9728 -4052.27 ENERGY: 2723 2592.7321 3616.3956 5552.5407 9.4439 -90827.0528 2285.4596 0.0000 0.0000 0.0000 -76770.4809 0.0000 -76770.4809 -76770.4809 0.0000 -4364.8846 -4341.4190 329585.6008 -4364.8846 -4341.4190 PRESSURE: 2724 -4526.64 -87.353 -58.7771 -87.353 -4563.21 11.4381 -58.7771 11.4381 -4091.74 GPRESSURE: 2724 -4485.25 -85.8589 -58.3554 -90.0595 -4505.78 11.8676 -61.0398 11.0641 -4050.3 ENERGY: 2724 2603.7912 3615.6768 5552.5176 9.4559 -90837.5472 2289.3223 0.0000 0.0000 0.0000 -76766.7833 0.0000 -76766.7833 -76766.7833 0.0000 -4393.8623 -4347.1103 329585.6008 -4393.8623 -4347.1103 LINE MINIMIZER BRACKET: DX 0.000527948 0.0010559 DU -0.344 3.69764 DUDX -2188.24 651.663 6391.8 PRESSURE: 2725 -4484.3 -91.7541 -57.8323 -91.7541 -4527.64 15.0095 -57.8323 15.0095 -4072.94 GPRESSURE: 2725 -4469.46 -89.4311 -57.0627 -92.914 -4500.26 15.1845 -56.9249 15.439 -4052.6 ENERGY: 2725 2591.6292 3616.5978 5552.5486 9.4474 -90825.7971 2285.0161 0.0000 0.0000 0.0000 -76770.5580 0.0000 -76770.5580 -76770.5580 0.0000 -4361.6275 -4340.7726 329585.6008 -4361.6275 -4340.7726 LINE MINIMIZER BRACKET: DX 0.000395953 0.000131996 DU -0.421021 0.0770218 DUDX -2188.24 -59.9365 651.663 PRESSURE: 2726 -4484.74 -91.7035 -57.8297 -91.7035 -4528.01 14.9754 -57.8297 14.9754 -4073.1 GPRESSURE: 2726 -4469.64 -89.3885 -57.0633 -92.8802 -4500.32 15.1541 -56.9578 15.3987 -4052.55 ENERGY: 2726 2591.7367 3616.5765 5552.5477 9.4470 -90825.9219 2285.0601 0.0000 0.0000 0.0000 -76770.5539 0.0000 -76770.5539 -76770.5539 0.0000 -4361.9493 -4340.8366 329585.6008 -4361.9493 -4340.8366 LINE MINIMIZER BRACKET: DX 0.000395953 1.31996e-05 DU -0.421021 0.00407015 DUDX -2188.24 -59.9365 11.1849 PRESSURE: 2727 -4484.35 -91.7501 -57.8315 -91.7501 -4527.68 15.0045 -57.8315 15.0045 -4072.95 GPRESSURE: 2727 -4469.48 -89.4279 -57.0621 -92.9116 -4500.26 15.1799 -56.9275 15.4333 -4052.59 ENERGY: 2727 2591.6399 3616.5957 5552.5485 9.4474 -90825.8093 2285.0205 0.0000 0.0000 0.0000 -76770.5573 0.0000 -76770.5573 -76770.5573 0.0000 -4361.6593 -4340.7786 329585.6008 -4361.6593 -4340.7786 LINE MINIMIZER BRACKET: DX 0.000395953 1.31996e-06 DU -0.421021 0.000651447 DUDX -2188.24 -59.9365 -52.7741 PRESSURE: 2728 -4484.3 -91.7541 -57.8323 -91.7541 -4527.64 15.0095 -57.8323 15.0095 -4072.94 GPRESSURE: 2728 -4469.46 -89.4311 -57.0627 -92.914 -4500.26 15.1845 -56.9249 15.439 -4052.6 ENERGY: 2728 2591.6292 3616.5978 5552.5486 9.4474 -90825.7971 2285.0161 0.0000 0.0000 0.0000 -76770.5580 0.0000 -76770.5580 -76770.5580 0.0000 -4361.6275 -4340.7726 329585.6008 -4361.6275 -4340.7726 LINE MINIMIZER REDUCING GRADIENT FROM 4734.94 TO 4.73494 PRESSURE: 2729 -4481.81 -90.9944 -57.5077 -90.9944 -4523.63 15.1707 -57.5077 15.1707 -4069.72 GPRESSURE: 2729 -4467.81 -88.7508 -57.247 -92.4299 -4498.43 15.7106 -57.6897 15.1061 -4051.52 ENERGY: 2729 2590.6990 3615.5921 5552.4745 9.4453 -90826.6407 2286.0036 0.0000 0.0000 0.0000 -76772.4262 0.0000 -76772.4262 -76772.4262 0.0000 -4358.3839 -4339.2533 329585.6008 -4358.3839 -4339.2533 PRESSURE: 2730 -4480.47 -90.1449 -57.3261 -90.1449 -4520.93 15.3256 -57.3261 15.3256 -4067.7 GPRESSURE: 2730 -4466.32 -88.0283 -57.5785 -91.905 -4496.84 16.212 -58.5956 14.7341 -4050.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2590.6308 3614.8393 5552.4140 9.4555 -90827.6726 2287.1098 0.0000 0.0000 0.0000 -76773.2231 0.0000 -76773.2231 -76773.2231 0.0000 -4356.3673 -4337.9615 329585.6008 -4356.3673 -4337.9615 PRESSURE: 2731 -4481.14 -88.3656 -56.7578 -88.3656 -4518.37 15.8521 -56.7578 15.8521 -4066.44 GPRESSURE: 2731 -4463.61 -86.6454 -58.0513 -90.9359 -4493.39 17.3776 -60.2123 14.1263 -4049.13 ENERGY: 2731 2593.0848 3614.0931 5552.3343 9.5130 -90829.7179 2289.6899 0.0000 0.0000 0.0000 -76771.0028 0.0000 -76771.0028 -76771.0028 0.0000 -4355.3196 -4335.3778 329585.6008 -4355.3196 -4335.3778 LINE MINIMIZER BRACKET: DX 0.000537982 0.00107596 DU -0.796899 2.22032 DUDX -2492.19 -243.553 4282.12 PRESSURE: 2732 -4480.33 -89.9792 -57.2571 -89.9792 -4520.42 15.3685 -57.2571 15.3685 -4067.41 GPRESSURE: 2732 -4466.03 -87.8936 -57.614 -91.8117 -4496.43 16.3218 -58.7429 14.6701 -4050.55 ENERGY: 2732 2590.7206 3614.7191 5552.4036 9.4591 -90827.8512 2287.3455 0.0000 0.0000 0.0000 -76773.2032 0.0000 -76773.2032 -76773.2032 0.0000 -4356.0517 -4337.6729 329585.6008 -4356.0517 -4337.6729 LINE MINIMIZER BRACKET: DX 0.000537982 0.000107596 DU -0.796899 0.0198722 DUDX -2492.19 -243.553 207.142 PRESSURE: 2733 -4480.43 -90.0938 -57.2919 -90.0938 -4520.79 15.3406 -57.2919 15.3406 -4067.62 GPRESSURE: 2733 -4466.24 -87.9862 -57.5738 -91.8739 -4496.74 16.2461 -58.6227 14.7201 -4050.68 ENERGY: 2733 2590.6528 3614.8041 5552.4110 9.4565 -90827.7274 2287.1763 0.0000 0.0000 0.0000 -76773.2266 0.0000 -76773.2266 -76773.2266 0.0000 -4356.2781 -4337.8842 329585.6008 -4356.2781 -4337.8842 LINE MINIMIZER BRACKET: DX 3.05963e-05 7.70001e-05 DU -0.00348488 0.0233571 DUDX -243.553 -115.538 207.142 PRESSURE: 2734 -4480.41 -90.084 -57.2866 -90.084 -4520.74 15.3452 -57.2866 15.3452 -4067.59 GPRESSURE: 2734 -4466.2 -87.9797 -57.5786 -91.8709 -4496.7 16.2569 -58.6391 14.7142 -4050.66 ENERGY: 2734 2590.6611 3614.7921 5552.4100 9.4568 -90827.7443 2287.1995 0.0000 0.0000 0.0000 -76773.2248 0.0000 -76773.2248 -76773.2248 0.0000 -4356.2456 -4337.8547 329585.6008 -4356.2456 -4337.8547 LINE MINIMIZER BRACKET: DX 3.05963e-05 1.06194e-05 DU -0.00348488 0.00179275 DUDX -243.553 -115.538 -71.0141 PRESSURE: 2735 -4480.43 -90.0938 -57.2919 -90.0938 -4520.79 15.3406 -57.2919 15.3406 -4067.62 GPRESSURE: 2735 -4466.24 -87.9862 -57.5738 -91.8739 -4496.74 16.2461 -58.6227 14.7201 -4050.68 ENERGY: 2735 2590.6528 3614.8041 5552.4110 9.4565 -90827.7274 2287.1763 0.0000 0.0000 0.0000 -76773.2266 0.0000 -76773.2266 -76773.2266 0.0000 -4356.2781 -4337.8842 329585.6008 -4356.2781 -4337.8842 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7147.73 TO 7.14773 PRESSURE: 2736 -4362.16 -94.838 -66.4716 -94.838 -4417.83 19.9371 -66.4716 19.9371 -4004.77 GPRESSURE: 2736 -4411.52 -82.9431 -55.6446 -91.8493 -4462.92 16.7372 -50.3751 19.5813 -4044.3 ENERGY: 2736 2632.5052 3625.9578 5552.6052 10.0317 -90818.2483 2285.2886 0.0000 0.0000 0.0000 -76711.8598 0.0000 -76711.8598 -76711.8598 0.0000 -4261.5885 -4306.2433 329585.6008 -4261.5885 -4306.2433 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 61.3668 DUDX -7147.73 -7147.73 37086.8 PRESSURE: 2737 -4458.05 -90.6579 -59.1548 -90.6579 -4503.03 16.0118 -59.1548 16.0118 -4056.18 GPRESSURE: 2737 -4454.74 -86.9447 -57.5603 -91.6332 -4490.69 16.2385 -57.5774 15.4273 -4049.02 ENERGY: 2737 2587.3320 3614.7129 5552.3828 9.4876 -90826.1885 2286.6963 0.0000 0.0000 0.0000 -76775.5768 0.0000 -76775.5768 -76775.5768 0.0000 -4339.0877 -4331.4819 329585.6008 -4339.0877 -4331.4819 LINE MINIMIZER BRACKET: DX 0.000661484 0.00343452 DU -2.3502 63.717 DUDX -7147.73 4.72249 37086.8 LINE MINIMIZER REDUCING GRADIENT FROM 4541.06 TO 4.54106 PRESSURE: 2738 -4453.69 -93.0609 -56.3539 -93.0609 -4498.13 17.9049 -56.3539 17.9049 -4046.88 GPRESSURE: 2738 -4457.1 -89.0417 -55.2359 -93.4941 -4494.07 17.8705 -54.0124 17.0795 -4046.26 ENERGY: 2738 2585.1063 3616.4537 5552.3555 9.5092 -90827.2706 2286.0973 0.0000 0.0000 0.0000 -76777.7485 0.0000 -76777.7485 -76777.7485 0.0000 -4332.8995 -4332.4767 329585.6008 -4332.8995 -4332.4767 PRESSURE: 2739 -4449.54 -95.4559 -53.5542 -95.4559 -4493.48 19.8417 -53.5542 19.8417 -4037.81 GPRESSURE: 2739 -4459.5 -91.1312 -52.9212 -95.3433 -4497.51 19.5514 -50.4567 18.7748 -4043.56 ENERGY: 2739 2583.5878 3618.5509 5552.3422 9.5541 -90828.3411 2285.5417 0.0000 0.0000 0.0000 -76778.7643 0.0000 -76778.7643 -76778.7643 0.0000 -4326.9420 -4333.5241 329585.6008 -4326.9420 -4333.5241 PRESSURE: 2740 -4442.13 -100.234 -47.9794 -100.234 -4484.83 23.6608 -47.9794 23.6608 -4020.4 GPRESSURE: 2740 -4464.65 -95.295 -48.3402 -99.0269 -4504.55 22.8709 -43.3965 22.1096 -4038.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2582.6722 3623.8138 5552.3577 9.7147 -90830.5039 2284.5583 0.0000 0.0000 0.0000 -76777.3873 0.0000 -76777.3873 -76777.3873 0.0000 -4315.7877 -4335.8473 329585.6008 -4315.7877 -4335.8473 LINE MINIMIZER BRACKET: DX 0.000600655 0.00120131 DU -1.0158 1.37703 DUDX -2641.48 -742.804 3051.99 PRESSURE: 2741 -4448 -96.4046 -52.4568 -96.4046 -4491.7 20.5933 -52.4568 20.5933 -4034.32 GPRESSURE: 2741 -4460.49 -91.9583 -52.0161 -96.0764 -4498.88 20.2044 -49.0642 19.4308 -4042.53 ENERGY: 2741 2583.1844 3619.4731 5552.3409 9.5782 -90828.7690 2285.3350 0.0000 0.0000 0.0000 -76778.8575 0.0000 -76778.8575 -76778.8575 0.0000 -4324.6747 -4333.9632 329585.6008 -4324.6747 -4333.9632 LINE MINIMIZER BRACKET: DX 0.000236183 0.000965127 DU -0.0931642 1.4702 DUDX -742.804 3.52631 3051.99 LINE MINIMIZER REDUCING GRADIENT FROM 5860.55 TO 5.86055 PRESSURE: 2742 -4440.97 -91.6902 -51.6309 -91.6902 -4485.01 19.6794 -51.6309 19.6794 -4033 GPRESSURE: 2742 -4453.29 -88.2602 -53.0724 -91.7949 -4493.35 19.2415 -49.7189 18.4354 -4041.3 ENERGY: 2742 2583.1066 3621.8288 5552.2925 9.5678 -90832.5520 2284.8574 0.0000 0.0000 0.0000 -76780.8988 0.0000 -76780.8988 -76780.8988 0.0000 -4319.6583 -4329.3128 329585.6008 -4319.6583 -4329.3128 PRESSURE: 2743 -4434.15 -87.0251 -50.7826 -87.0251 -4478.6 18.806 -50.7826 18.806 -4031.91 GPRESSURE: 2743 -4446.1 -84.6072 -54.1099 -87.558 -4487.9 18.3282 -50.3543 17.4873 -4040.11 ENERGY: 2743 2583.6799 3624.4052 5552.2519 9.5662 -90836.3494 2284.4365 0.0000 0.0000 0.0000 -76782.0097 0.0000 -76782.0097 -76782.0097 0.0000 -4314.8850 -4324.7034 329585.6008 -4314.8850 -4324.7034 PRESSURE: 2744 -4421.25 -77.6562 -49.0935 -77.6562 -4466.36 17.0587 -49.0935 17.0587 -4030.38 GPRESSURE: 2744 -4431.86 -77.243 -56.1979 -79.0338 -4476.96 16.5217 -51.6463 15.6117 -4037.78 ENERGY: 2744 2586.7812 3630.2201 5552.1941 9.5892 -90843.9225 2283.7609 0.0000 0.0000 0.0000 -76781.3771 0.0000 -76781.3771 -76781.3771 0.0000 -4305.9955 -4315.5344 329585.6008 -4305.9955 -4315.5344 LINE MINIMIZER BRACKET: DX 0.000429321 0.000858642 DU -1.11085 0.632599 DUDX -3670.82 -1482.34 2891.55 PRESSURE: 2745 -4429.7 -83.887 -50.2267 -83.887 -4474.38 18.2437 -50.2267 18.2437 -4031.27 GPRESSURE: 2745 -4441.29 -82.1418 -54.8152 -84.7044 -4484.21 17.7421 -50.792 16.8798 -4039.29 ENERGY: 2745 2584.4257 3626.2492 5552.2292 9.5699 -90838.8522 2284.1864 0.0000 0.0000 0.0000 -76782.1917 0.0000 -76782.1917 -76782.1917 0.0000 -4311.7833 -4321.5977 329585.6008 -4311.7833 -4321.5977 LINE MINIMIZER BRACKET: DX 0.000286785 0.000571857 DU -0.182071 0.81467 DUDX -1482.34 -21.0924 2891.55 PRESSURE: 2746 -4428.84 -83.2652 -50.1178 -83.2652 -4473.56 18.125 -50.1178 18.125 -4031.16 GPRESSURE: 2746 -4440.35 -81.6535 -54.9582 -84.1387 -4483.47 17.62 -50.8814 16.7522 -4039.14 ENERGY: 2746 2584.6092 3626.6287 5552.2250 9.5712 -90839.3587 2284.1395 0.0000 0.0000 0.0000 -76782.1851 0.0000 -76782.1851 -76782.1851 0.0000 -4311.1856 -4320.9884 329585.6008 -4311.1856 -4320.9884 LINE MINIMIZER BRACKET: DX 0.000286785 5.71857e-05 DU -0.182071 0.00665257 DUDX -1482.34 -21.0924 270.22 PRESSURE: 2747 -4429.61 -83.8239 -50.2158 -83.8239 -4474.3 18.2321 -50.2158 18.2321 -4031.26 GPRESSURE: 2747 -4441.2 -82.0922 -54.8296 -84.6469 -4484.13 17.73 -50.8011 16.8673 -4039.28 ENERGY: 2747 2584.4435 3626.2870 5552.2287 9.5700 -90838.9023 2284.1817 0.0000 0.0000 0.0000 -76782.1913 0.0000 -76782.1913 -76782.1913 0.0000 -4311.7227 -4321.5362 329585.6008 -4311.7227 -4321.5362 LINE MINIMIZER BRACKET: DX 0.000286785 5.71857e-06 DU -0.182071 0.000424003 DUDX -1482.34 -21.0924 8.04268 PRESSURE: 2748 -4429.69 -83.8801 -50.2254 -83.8801 -4474.37 18.2424 -50.2254 18.2424 -4031.27 GPRESSURE: 2748 -4441.28 -82.1364 -54.8167 -84.6981 -4484.2 17.7408 -50.7929 16.8784 -4039.29 ENERGY: 2748 2584.4277 3626.2534 5552.2291 9.5699 -90838.8578 2284.1859 0.0000 0.0000 0.0000 -76782.1917 0.0000 -76782.1917 -76782.1917 0.0000 -4311.7766 -4321.5909 329585.6008 -4311.7766 -4321.5909 LINE MINIMIZER BRACKET: DX 0.000286785 6.33251e-07 DU -0.182071 1.0556e-05 DUDX -1482.34 -21.0924 -17.8663 PRESSURE: 2749 -4429.7 -83.887 -50.2267 -83.887 -4474.38 18.2437 -50.2267 18.2437 -4031.27 GPRESSURE: 2749 -4441.29 -82.1418 -54.8152 -84.7044 -4484.21 17.7421 -50.792 16.8798 -4039.29 ENERGY: 2749 2584.4257 3626.2492 5552.2292 9.5699 -90838.8522 2284.1864 0.0000 0.0000 0.0000 -76782.1917 0.0000 -76782.1917 -76782.1917 0.0000 -4311.7833 -4321.5977 329585.6008 -4311.7833 -4321.5977 LINE MINIMIZER REDUCING GRADIENT FROM 7359.02 TO 7.35902 PRESSURE: 2750 -4437.23 -88.4888 -48.9477 -88.4888 -4480.4 19.5945 -48.9477 19.5945 -4035.18 GPRESSURE: 2750 -4447.95 -87.6516 -54.1815 -89.7446 -4490.9 19.1313 -50.3299 18.5038 -4042.75 TIMING: 2750 CPU: 398.224, 0.141043/step Wall: 398.224, 0.141043/step, 0.0489732 hours remaining, 2578.257812 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 2584.3633 3628.3581 5552.1827 9.5475 -90843.1749 2284.2502 0.0000 0.0000 0.0000 -76784.4730 0.0000 -76784.4730 -76784.4730 0.0000 -4317.6047 -4327.1999 329585.6008 -4317.6047 -4327.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 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 -4445.16 -93.1337 -47.6485 -93.1337 -4486.78 21.0276 -47.6485 21.0276 -4039.36 GPRESSURE: 2751 -4454.72 -93.1921 -53.5327 -94.8204 -4497.67 20.6069 -49.8527 20.2152 -4046.19 ENERGY: 2751 2584.9793 3630.6656 5552.1429 9.5314 -90847.5500 2284.3934 0.0000 0.0000 0.0000 -76785.8374 0.0000 -76785.8374 -76785.8374 0.0000 -4323.7673 -4332.8621 329585.6008 -4323.7673 -4332.8621 PRESSURE: 2752 -4461.95 -102.457 -44.9561 -102.457 -4500.29 23.9082 -44.9561 23.9082 -4048.41 GPRESSURE: 2752 -4468.35 -104.274 -52.1607 -104.971 -4511.1 23.5922 -48.8296 23.6671 -4052.95 ENERGY: 2752 2588.2501 3635.8759 5552.0835 9.5179 -90856.2539 2284.9112 0.0000 0.0000 0.0000 -76785.6153 0.0000 -76785.6153 -76785.6153 0.0000 -4336.8837 -4344.1334 329585.6008 -4336.8837 -4344.1334 LINE MINIMIZER BRACKET: DX 0.000376554 0.000753108 DU -1.36439 0.222127 DUDX -4802.45 -2248.29 2855.71 PRESSURE: 2753 -4452.39 -97.2659 -46.4612 -97.2659 -4492.58 22.3055 -46.4612 22.3055 -4043.23 GPRESSURE: 2753 -4460.69 -98.1081 -52.9261 -99.323 -4503.58 21.928 -49.3997 21.7438 -4049.18 ENERGY: 2753 2586.0896 3632.8707 5552.1133 9.5224 -90851.3749 2284.5846 0.0000 0.0000 0.0000 -76786.1944 0.0000 -76786.1944 -76786.1944 0.0000 -4329.3993 -4337.8163 329585.6008 -4329.3993 -4337.8163 LINE MINIMIZER BRACKET: DX 0.000332884 0.000420224 DU -0.356925 0.579052 DUDX -2248.29 8.28536 2855.71 PRESSURE: 2754 -4451.65 -96.851 -46.5844 -96.851 -4492 22.1918 -46.5844 22.1918 -4042.84 GPRESSURE: 2754 -4460.09 -97.6152 -52.9908 -98.871 -4503 21.8103 -49.4487 21.6048 -4048.89 ENERGY: 2754 2585.9546 3632.6432 5552.1160 9.5231 -90850.9950 2284.5628 0.0000 0.0000 0.0000 -76786.1953 0.0000 -76786.1953 -76786.1953 0.0000 -4328.8292 -4337.3238 329585.6008 -4328.8292 -4337.3238 LINE MINIMIZER BRACKET: DX 0.000299595 3.32884e-05 DU -0.357832 0.000906777 DUDX -2248.29 -217.304 8.28536 PRESSURE: 2755 -4451.98 -97.0347 -46.5312 -97.0347 -4492.26 22.2392 -46.5312 22.2392 -4043.01 GPRESSURE: 2755 -4460.36 -97.8337 -52.9633 -99.0709 -4503.26 21.8595 -49.4284 21.6636 -4049.01 ENERGY: 2755 2586.0139 3632.7441 5552.1148 9.5227 -90851.1647 2284.5724 0.0000 0.0000 0.0000 -76786.1967 0.0000 -76786.1967 -76786.1967 0.0000 -4329.0833 -4337.5436 329585.6008 -4329.0833 -4337.5436 LINE MINIMIZER BRACKET: DX 1.47902e-05 1.84982e-05 DU -0.00146242 0.0023692 DUDX -217.304 -117.081 8.28536 PRESSURE: 2756 -4452.07 -97.0896 -46.5152 -97.0896 -4492.34 22.2561 -46.5152 22.2561 -4043.06 GPRESSURE: 2756 -4460.43 -97.899 -52.9551 -99.1307 -4503.34 21.877 -49.4222 21.6838 -4049.05 ENERGY: 2756 2586.0318 3632.7743 5552.1144 9.5227 -90851.2157 2284.5753 0.0000 0.0000 0.0000 -76786.1972 0.0000 -76786.1972 -76786.1972 0.0000 -4329.1597 -4337.6096 329585.6008 -4329.1597 -4337.6096 LINE MINIMIZER BRACKET: DX 4.41713e-06 1.40811e-05 DU -0.000447273 0.00281647 DUDX -117.081 -87.1443 8.28536 PRESSURE: 2757 -4452.12 -97.1161 -46.5075 -97.1161 -4492.38 22.2641 -46.5075 22.2641 -4043.09 GPRESSURE: 2757 -4460.47 -97.9306 -52.9511 -99.1596 -4503.38 21.8853 -49.4193 21.6935 -4049.07 ENERGY: 2757 2586.0405 3632.7889 5552.1143 9.5226 -90851.2404 2284.5767 0.0000 0.0000 0.0000 -76786.1973 0.0000 -76786.1973 -76786.1973 0.0000 -4329.1966 -4337.6415 329585.6008 -4329.1966 -4337.6415 LINE MINIMIZER BRACKET: DX 2.13657e-06 1.19445e-05 DU -0.000122669 0.00293914 DUDX -87.1443 -72.6635 8.28536 PRESSURE: 2758 -4452.15 -97.134 -46.5027 -97.134 -4492.4 22.266 -46.5027 22.266 -4043.1 GPRESSURE: 2758 -4460.5 -97.9516 -52.9486 -99.1791 -4503.4 21.8874 -49.4175 21.6963 -4049.08 ENERGY: 2758 2586.0461 3632.7982 5552.1142 9.5226 -90851.2532 2284.5776 0.0000 0.0000 0.0000 -76786.1945 0.0000 -76786.1945 -76786.1945 0.0000 -4329.2167 -4337.6585 329585.6008 -4329.2167 -4337.6585 LINE MINIMIZER BRACKET: DX 2.13657e-06 1.36154e-06 DU -0.000122669 0.00280005 DUDX -87.1443 -72.6635 -63.4323 PRESSURE: 2759 -4452.12 -97.1161 -46.5075 -97.1161 -4492.38 22.2641 -46.5075 22.2641 -4043.09 GPRESSURE: 2759 -4460.47 -97.9306 -52.9511 -99.1596 -4503.38 21.8853 -49.4193 21.6935 -4049.07 ENERGY: 2759 2586.0405 3632.7889 5552.1143 9.5226 -90851.2404 2284.5767 0.0000 0.0000 0.0000 -76786.1973 0.0000 -76786.1973 -76786.1973 0.0000 -4329.1966 -4337.6415 329585.6008 -4329.1966 -4337.6415 LINE MINIMIZER REDUCING GRADIENT FROM 7570.19 TO 7.57019 PRESSURE: 2760 -4448.41 -95.4426 -49.3296 -95.4426 -4488.84 21.2307 -49.3296 21.2307 -4041.15 GPRESSURE: 2760 -4460.15 -96.2263 -54.4159 -97.2055 -4503.62 20.8264 -51.242 20.5939 -4050.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2584.2982 3632.5441 5552.0793 9.5216 -90851.8163 2284.7886 0.0000 0.0000 0.0000 -76788.5845 0.0000 -76788.5845 -76788.5845 0.0000 -4326.1353 -4338.0965 329585.6008 -4326.1353 -4338.0965 PRESSURE: 2761 -4445.01 -93.7828 -52.0795 -93.7828 -4485.6 20.2101 -52.0795 20.2101 -4039.5 GPRESSURE: 2761 -4459.83 -94.5269 -55.8126 -95.2565 -4503.85 19.7913 -53.0022 19.5174 -4051.95 ENERGY: 2761 2583.0321 3632.4503 5552.0522 9.5331 -90852.4161 2285.0799 0.0000 0.0000 0.0000 -76790.2685 0.0000 -76790.2685 -76790.2685 0.0000 -4323.3686 -4338.5466 329585.6008 -4323.3686 -4338.5466 PRESSURE: 2762 -4438.96 -90.4401 -57.5055 -90.4401 -4479.75 18.1068 -57.5055 18.1068 -4036.81 GPRESSURE: 2762 -4459.05 -91.0855 -58.5486 -91.3076 -4504.04 17.6924 -56.4737 17.3391 -4054.56 ENERGY: 2762 2581.9265 3632.7155 5552.0212 9.5939 -90853.4997 2285.8951 0.0000 0.0000 0.0000 -76791.3474 0.0000 -76791.3474 -76791.3474 0.0000 -4318.5046 -4339.2147 329585.6008 -4318.5046 -4339.2147 PRESSURE: 2763 -4430.68 -83.7159 -68.2331 -83.7159 -4471.39 13.9863 -68.2331 13.9863 -4034.62 GPRESSURE: 2763 -4457.69 -84.0859 -63.9788 -83.3038 -4504.06 13.7136 -63.4038 13.1758 -4059.49 ENERGY: 2763 2585.4204 3635.0561 5552.0514 9.8668 -90855.8335 2288.4170 0.0000 0.0000 0.0000 -76785.0217 0.0000 -76785.0217 -76785.0217 0.0000 -4312.2313 -4340.4149 329585.6008 -4312.2313 -4340.4149 LINE MINIMIZER BRACKET: DX 0.000721082 0.00144216 DU -1.07897 6.32578 DUDX -3573.31 403.117 8317.96 PRESSURE: 2764 -4439.55 -90.7931 -56.9395 -90.7931 -4480.34 18.3198 -56.9395 18.3198 -4037.07 GPRESSURE: 2764 -4459.14 -91.4486 -58.2672 -91.7272 -4504.04 17.9027 -56.1128 17.5567 -4054.32 ENERGY: 2764 2581.9537 3632.6588 5552.0230 9.5851 -90853.3989 2285.7941 0.0000 0.0000 0.0000 -76791.3843 0.0000 -76791.3843 -76791.3843 0.0000 -4318.9862 -4339.1667 329585.6008 -4318.9862 -4339.1667 LINE MINIMIZER BRACKET: DX 0.000644564 7.65177e-05 DU -1.1158 0.0368393 DUDX -3573.31 -18.0784 403.117 PRESSURE: 2765 -4439.5 -90.76 -56.9947 -90.76 -4480.28 18.2982 -56.9947 18.2982 -4037.05 GPRESSURE: 2765 -4459.14 -91.4147 -58.2936 -91.6875 -4504.05 17.8816 -56.1477 17.5344 -4054.35 ENERGY: 2765 2581.9500 3632.6641 5552.0228 9.5860 -90853.4150 2285.8041 0.0000 0.0000 0.0000 -76791.3880 0.0000 -76791.3880 -76791.3880 0.0000 -4318.9444 -4339.1787 329585.6008 -4318.9444 -4339.1787 LINE MINIMIZER BRACKET: DX 7.65177e-06 6.88659e-05 DU -0.0037068 0.0405461 DUDX -18.0784 24.0424 403.117 PRESSURE: 2766 -4439.51 -90.7639 -56.9893 -90.7639 -4480.29 18.2996 -56.9893 18.2996 -4037.05 GPRESSURE: 2766 -4459.14 -91.4186 -58.2911 -91.6921 -4504.05 17.883 -56.1442 17.5359 -4054.35 ENERGY: 2766 2581.9504 3632.6636 5552.0228 9.5859 -90853.4142 2285.8031 0.0000 0.0000 0.0000 -76791.3885 0.0000 -76791.3885 -76791.3885 0.0000 -4318.9497 -4339.1785 329585.6008 -4318.9497 -4339.1785 LINE MINIMIZER BRACKET: DX 6.88659e-06 7.65177e-07 DU -0.00422487 0.000518076 DUDX -18.0784 19.8383 24.0424 PRESSURE: 2767 -4439.51 -90.7671 -56.9841 -90.7671 -4480.29 18.3016 -56.9841 18.3016 -4037.06 GPRESSURE: 2767 -4459.14 -91.4219 -58.2884 -91.6959 -4504.04 17.885 -56.1408 17.5379 -4054.34 ENERGY: 2767 2581.9507 3632.6631 5552.0228 9.5858 -90853.4131 2285.8022 0.0000 0.0000 0.0000 -76791.3885 0.0000 -76791.3885 -76791.3885 0.0000 -4318.9538 -4339.1779 329585.6008 -4318.9538 -4339.1779 LINE MINIMIZER BRACKET: DX 6.19793e-06 6.88659e-07 DU -0.00424408 1.92013e-05 DUDX -18.0784 16.0475 19.8383 PRESSURE: 2768 -4439.51 -90.7688 -56.9806 -90.7688 -4480.3 18.303 -56.9806 18.303 -4037.06 GPRESSURE: 2768 -4459.14 -91.4236 -58.2874 -91.6983 -4504.04 17.8863 -56.1389 17.5393 -4054.34 ENERGY: 2768 2581.9510 3632.6627 5552.0228 9.5857 -90853.4110 2285.8014 0.0000 0.0000 0.0000 -76791.3874 0.0000 -76791.3874 -76791.3874 0.0000 -4318.9562 -4339.1759 329585.6008 -4318.9562 -4339.1759 LINE MINIMIZER BRACKET: DX 6.19793e-07 6.88659e-07 DU -0.00111318 1.92013e-05 DUDX 12.6385 16.0475 19.8383 PRESSURE: 2769 -4439.51 -90.7671 -56.9841 -90.7671 -4480.29 18.3016 -56.9841 18.3016 -4037.06 GPRESSURE: 2769 -4459.14 -91.4219 -58.2884 -91.6959 -4504.04 17.885 -56.1408 17.5379 -4054.34 ENERGY: 2769 2581.9507 3632.6631 5552.0228 9.5858 -90853.4131 2285.8022 0.0000 0.0000 0.0000 -76791.3885 0.0000 -76791.3885 -76791.3885 0.0000 -4318.9538 -4339.1779 329585.6008 -4318.9538 -4339.1779 LINE MINIMIZER REDUCING GRADIENT FROM 7478.52 TO 7.47852 PRESSURE: 2770 -4441.71 -93.7263 -55.3284 -93.7263 -4482.68 16.2834 -55.3284 16.2834 -4034.18 GPRESSURE: 2770 -4460.71 -93.9766 -56.6345 -94.1139 -4503.07 17.279 -54.2641 16.2538 -4051.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2580.3956 3629.3475 5552.0523 9.5675 -90852.4069 2285.9347 0.0000 0.0000 0.0000 -76795.1094 0.0000 -76795.1094 -76795.1094 0.0000 -4319.5244 -4338.5807 329585.6008 -4319.5244 -4338.5807 PRESSURE: 2771 -4444.99 -96.6623 -53.5845 -96.6623 -4486.14 14.2485 -53.5845 14.2485 -4032.44 GPRESSURE: 2771 -4462.26 -96.4751 -54.9241 -96.4872 -4502.07 16.7201 -52.3466 14.9993 -4049.64 ENERGY: 2771 2580.6085 3626.6318 5552.0999 9.5690 -90851.4796 2286.3427 0.0000 0.0000 0.0000 -76796.2277 0.0000 -76796.2277 -76796.2277 0.0000 -4321.1900 -4337.9935 329585.6008 -4321.1900 -4337.9935 PRESSURE: 2772 -4454.76 -102.655 -49.9603 -102.655 -4496.23 10.1466 -49.9603 10.1466 -4031.94 GPRESSURE: 2772 -4465.34 -101.527 -51.4612 -101.314 -4499.99 15.7296 -48.4952 12.5818 -4044.75 ENERGY: 2772 2586.3282 3623.0069 5552.2510 9.6318 -90849.6955 2287.9544 0.0000 0.0000 0.0000 -76790.5233 0.0000 -76790.5233 -76790.5233 0.0000 -4327.6395 -4336.6920 329585.6008 -4327.6395 -4336.6920 LINE MINIMIZER BRACKET: DX 0.000682064 0.00136413 DU -1.11829 5.70443 DUDX -3577.76 307.057 8051.75 PRESSURE: 2773 -4444.63 -96.3683 -53.7662 -96.3683 -4485.74 14.4457 -53.7662 14.4457 -4032.56 GPRESSURE: 2773 -4462.12 -96.2252 -55.1005 -96.2499 -4502.16 16.7669 -52.5443 15.1156 -4049.87 ENERGY: 2773 2580.5077 3626.8763 5552.0943 9.5680 -90851.5692 2286.2897 0.0000 0.0000 0.0000 -76796.2331 0.0000 -76796.2331 -76796.2331 0.0000 -4320.9745 -4338.0524 329585.6008 -4320.9745 -4338.0524 LINE MINIMIZER BRACKET: DX 0.000613857 6.82064e-05 DU -1.12369 0.00540662 DUDX -3577.76 -80.8035 307.057 PRESSURE: 2774 -4444.71 -96.4472 -53.7223 -96.4472 -4485.83 14.3922 -53.7223 14.3922 -4032.53 GPRESSURE: 2774 -4462.15 -96.2929 -55.0576 -96.3145 -4502.13 16.7514 -52.4959 15.0823 -4049.82 ENERGY: 2774 2580.5315 3626.8141 5552.0957 9.5682 -90851.5428 2286.3028 0.0000 0.0000 0.0000 -76796.2305 0.0000 -76796.2305 -76796.2305 0.0000 -4321.0235 -4338.0331 329585.6008 -4321.0235 -4338.0331 LINE MINIMIZER BRACKET: DX 0.000613857 1.72151e-05 DU -1.12369 0.00263982 DUDX -3577.76 -80.8035 17.0852 PRESSURE: 2775 -4444.63 -96.3836 -53.7601 -96.3836 -4485.75 14.4355 -53.7601 14.4355 -4032.55 GPRESSURE: 2775 -4462.12 -96.2389 -55.0945 -96.2626 -4502.16 16.7633 -52.5371 15.1083 -4049.86 ENERGY: 2775 2580.5118 3626.8656 5552.0946 9.5680 -90851.5624 2286.2920 0.0000 0.0000 0.0000 -76796.2306 0.0000 -76796.2306 -76796.2306 0.0000 -4320.9803 -4338.0464 329585.6008 -4320.9803 -4338.0464 LINE MINIMIZER BRACKET: DX 0.000613857 2.97045e-06 DU -1.12369 0.00252719 DUDX -3577.76 -80.8035 -63.9076 PRESSURE: 2776 -4444.63 -96.3683 -53.7662 -96.3683 -4485.74 14.4457 -53.7662 14.4457 -4032.56 GPRESSURE: 2776 -4462.12 -96.2252 -55.1005 -96.2499 -4502.16 16.7669 -52.5443 15.1156 -4049.87 ENERGY: 2776 2580.5077 3626.8763 5552.0943 9.5680 -90851.5692 2286.2897 0.0000 0.0000 0.0000 -76796.2331 0.0000 -76796.2331 -76796.2331 0.0000 -4320.9745 -4338.0524 329585.6008 -4320.9745 -4338.0524 LINE MINIMIZER REDUCING GRADIENT FROM 7029.05 TO 7.02905 PRESSURE: 2777 -4446.43 -97.6167 -60.0009 -97.6167 -4497.82 17.6212 -60.0009 17.6212 -4047.24 GPRESSURE: 2777 -4452.14 -96.5082 -61.3002 -96.1906 -4501.08 20.5068 -57.2793 18.6965 -4050.57 ENERGY: 2777 2584.1226 3622.2731 5552.0784 9.5184 -90854.3985 2287.1741 0.0000 0.0000 0.0000 -76799.2319 0.0000 -76799.2319 -76799.2319 0.0000 -4330.4943 -4334.5957 329585.6008 -4330.4943 -4334.5957 PRESSURE: 2778 -4449.41 -98.8674 -66.1801 -98.8674 -4510.87 20.835 -66.1801 20.835 -4063.13 GPRESSURE: 2778 -4442.37 -96.774 -67.4504 -96.1297 -4500.05 24.3036 -61.9709 22.3256 -4051.56 ENERGY: 2778 2590.0029 3618.5073 5552.0895 9.4990 -90857.3040 2288.2686 0.0000 0.0000 0.0000 -76798.9366 0.0000 -76798.9366 -76798.9366 0.0000 -4341.1346 -4331.3279 329585.6008 -4341.1346 -4331.3279 LINE MINIMIZER BRACKET: DX 0.00066848 0.00066848 DU -2.99883 0.295299 DUDX -7029.05 -2015.01 3002.49 PRESSURE: 2779 -4447.52 -98.1554 -62.5215 -98.1554 -4503.01 18.9543 -62.5215 18.9543 -4053.61 GPRESSURE: 2779 -4448.11 -96.6445 -63.8071 -96.1909 -4500.61 22.0771 -59.1894 20.1968 -4050.95 ENERGY: 2779 2586.2598 3620.6274 5552.0796 9.5068 -90855.5726 2287.5977 0.0000 0.0000 0.0000 -76799.5013 0.0000 -76799.5013 -76799.5013 0.0000 -4334.7124 -4333.2223 329585.6008 -4334.7124 -4333.2223 LINE MINIMIZER BRACKET: DX 0.000274141 0.000394339 DU -0.26934 0.564639 DUDX -2015.01 42.106 3002.49 PRESSURE: 2780 -4447.41 -98.1012 -62.2752 -98.1012 -4502.49 18.8187 -62.2752 18.8187 -4052.97 GPRESSURE: 2780 -4448.52 -96.6315 -63.5622 -96.19 -4500.67 21.9173 -59.0038 20.0447 -4050.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2586.0289 3620.7856 5552.0793 9.5078 -90855.4606 2287.5538 0.0000 0.0000 0.0000 -76799.5053 0.0000 -76799.5053 -76799.5053 0.0000 -4334.2892 -4333.3652 329585.6008 -4334.2892 -4333.3652 LINE MINIMIZER BRACKET: DX 0.000246726 2.74141e-05 DU -0.273335 0.00399528 DUDX -2015.01 -163.603 42.106 PRESSURE: 2781 -4447.43 -98.1171 -62.3381 -98.1171 -4502.63 18.8537 -62.3381 18.8537 -4053.13 GPRESSURE: 2781 -4448.4 -96.6363 -63.6245 -96.1917 -4500.65 21.9588 -59.0507 20.0846 -4050.91 ENERGY: 2781 2586.0896 3620.7436 5552.0794 9.5075 -90855.4859 2287.5654 0.0000 0.0000 0.0000 -76799.5004 0.0000 -76799.5004 -76799.5004 0.0000 -4334.3958 -4333.3224 329585.6008 -4334.3958 -4333.3224 LINE MINIMIZER BRACKET: DX 0.000246726 7.24932e-06 DU -0.273335 0.00490928 DUDX -2015.01 -163.603 -109.223 PRESSURE: 2782 -4447.41 -98.1012 -62.2752 -98.1012 -4502.49 18.8187 -62.2752 18.8187 -4052.97 GPRESSURE: 2782 -4448.52 -96.6315 -63.5622 -96.19 -4500.67 21.9173 -59.0038 20.0447 -4050.91 ENERGY: 2782 2586.0289 3620.7856 5552.0793 9.5078 -90855.4606 2287.5538 0.0000 0.0000 0.0000 -76799.5053 0.0000 -76799.5053 -76799.5053 0.0000 -4334.2892 -4333.3652 329585.6008 -4334.2892 -4333.3652 LINE MINIMIZER REDUCING GRADIENT FROM 5145.68 TO 5.14568 PRESSURE: 2783 -4453.59 -97.642 -59.8449 -97.642 -4505.89 18.04 -59.8449 18.04 -4056.44 GPRESSURE: 2783 -4450.92 -95.7577 -60.5593 -95.4022 -4500.18 20.1099 -55.7102 18.4991 -4049.51 ENERGY: 2783 2587.3837 3618.8684 5552.0436 9.5250 -90856.5677 2287.6859 0.0000 0.0000 0.0000 -76801.0611 0.0000 -76801.0611 -76801.0611 0.0000 -4338.6398 -4333.5378 329585.6008 -4338.6398 -4333.5378 PRESSURE: 2784 -4459.98 -97.1865 -57.4248 -97.1865 -4509.49 17.2703 -57.4248 17.2703 -4060.14 GPRESSURE: 2784 -4453.37 -94.8881 -57.5656 -94.6198 -4499.75 18.3216 -52.4263 16.9723 -4048.16 ENERGY: 2784 2589.2040 3617.1117 5552.0142 9.5528 -90857.6894 2287.8503 0.0000 0.0000 0.0000 -76801.9563 0.0000 -76801.9563 -76801.9563 0.0000 -4343.2018 -4333.7592 329585.6008 -4343.2018 -4333.7592 PRESSURE: 2785 -4473.34 -96.3518 -52.5531 -96.3518 -4517.17 15.7263 -52.5531 15.7263 -4068.01 GPRESSURE: 2785 -4458.36 -93.226 -51.5491 -93.1249 -4498.85 14.7744 -45.8363 13.9418 -4045.46 ENERGY: 2785 2594.2412 3614.0801 5551.9744 9.6403 -90859.8737 2288.2751 0.0000 0.0000 0.0000 -76801.6627 0.0000 -76801.6627 -76801.6627 0.0000 -4352.8403 -4334.2272 329585.6008 -4352.8403 -4334.2272 LINE MINIMIZER BRACKET: DX 0.000363748 0.000727496 DU -0.895264 0.293646 DUDX -3293 -1440.53 2263.92 PRESSURE: 2786 -4465.11 -96.8388 -55.5455 -96.8388 -4512.38 16.6704 -55.5455 16.6704 -4063.11 GPRESSURE: 2786 -4455.31 -94.2186 -55.2405 -94.0152 -4499.37 16.933 -49.8738 15.788 -4047.08 ENERGY: 2786 2590.9497 3615.8512 5551.9957 9.5819 -90858.5361 2288.0010 0.0000 0.0000 0.0000 -76802.1566 0.0000 -76802.1566 -76802.1566 0.0000 -4346.8661 -4333.9186 329585.6008 -4346.8661 -4333.9186 LINE MINIMIZER BRACKET: DX 0.000284133 0.000443362 DU -0.200249 0.493895 DUDX -1440.53 6.38288 2263.92 PRESSURE: 2787 -4464.59 -96.8703 -55.735 -96.8703 -4512.08 16.7291 -55.735 16.7291 -4062.81 GPRESSURE: 2787 -4455.11 -94.2819 -55.4746 -94.0728 -4499.4 17.0704 -50.1304 15.9048 -4047.19 ENERGY: 2787 2590.7624 3615.9729 5551.9973 9.5787 -90858.4496 2287.9851 0.0000 0.0000 0.0000 -76802.1533 0.0000 -76802.1533 -76802.1533 0.0000 -4346.4922 -4333.9000 329585.6008 -4346.4922 -4333.9000 LINE MINIMIZER BRACKET: DX 2.84133e-05 0.000443362 DU -0.00330944 0.493895 DUDX -138.301 6.38288 2263.92 PRESSURE: 2788 -4465.05 -96.8428 -55.5641 -96.8428 -4512.35 16.6757 -55.5641 16.6757 -4063.08 GPRESSURE: 2788 -4455.29 -94.2257 -55.2636 -94.0217 -4499.37 16.9461 -49.8991 15.7992 -4047.09 ENERGY: 2788 2590.9309 3615.8633 5551.9958 9.5815 -90858.5271 2287.9994 0.0000 0.0000 0.0000 -76802.1561 0.0000 -76802.1561 -76802.1561 0.0000 -4346.8283 -4333.9163 329585.6008 -4346.8283 -4333.9163 LINE MINIMIZER BRACKET: DX 2.84133e-06 0.000443362 DU -0.000484105 0.493895 DUDX -8.08598 6.38288 2263.92 PRESSURE: 2789 -4465.1 -96.8392 -55.5474 -96.8392 -4512.38 16.671 -55.5474 16.671 -4063.11 GPRESSURE: 2789 -4455.3 -94.2192 -55.2429 -94.0158 -4499.37 16.9344 -49.8764 15.7892 -4047.08 ENERGY: 2789 2590.9478 3615.8524 5551.9957 9.5818 -90858.5353 2288.0009 0.0000 0.0000 0.0000 -76802.1566 0.0000 -76802.1566 -76802.1566 0.0000 -4346.8624 -4333.9184 329585.6008 -4346.8624 -4333.9184 LINE MINIMIZER BRACKET: DX 2.5572e-06 2.84133e-07 DU -0.000564108 8.00033e-05 DUDX -8.08598 4.9362 6.38288 LINE MINIMIZER REDUCING GRADIENT FROM 4746.04 TO 4.74604 PRESSURE: 2790 -4462.16 -98.4382 -56.4333 -98.4382 -4511.09 17.6963 -56.4333 17.6963 -4059.75 GPRESSURE: 2790 -4453.5 -96.1848 -55.4968 -95.9932 -4498.57 17.4982 -50.615 16.3056 -4045.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2590.5477 3614.4016 5551.9462 9.6099 -90857.8765 2287.8344 0.0000 0.0000 0.0000 -76803.5365 0.0000 -76803.5365 -76803.5365 0.0000 -4344.3361 -4332.4953 329585.6008 -4344.3361 -4332.4953 PRESSURE: 2791 -4459.36 -100.02 -57.355 -100.02 -4510.02 18.7347 -57.355 18.7347 -4056.6 GPRESSURE: 2791 -4451.71 -98.1316 -55.7874 -97.9536 -4497.84 18.077 -51.3922 16.8396 -4043.81 ENERGY: 2791 2590.4384 3613.0660 5551.9020 9.6451 -90857.2454 2287.6949 0.0000 0.0000 0.0000 -76804.4991 0.0000 -76804.4991 -76804.4991 0.0000 -4341.9933 -4331.1204 329585.6008 -4341.9933 -4331.1204 PRESSURE: 2792 -4454.37 -103.241 -59.1565 -103.241 -4508.34 20.8649 -59.1565 20.8649 -4050.63 GPRESSURE: 2792 -4448.32 -102.084 -56.3359 -101.927 -4496.44 19.298 -52.9055 17.9624 -4040.53 ENERGY: 2792 2591.0913 3610.7401 5551.8296 9.7363 -90856.0015 2287.4963 0.0000 0.0000 0.0000 -76805.1079 0.0000 -76805.1079 -76805.1079 0.0000 -4337.7817 -4328.4316 329585.6008 -4337.7817 -4328.4316 PRESSURE: 2793 -4446.16 -109.777 -62.513 -109.777 -4506.87 25.0634 -62.513 25.0634 -4040.37 GPRESSURE: 2793 -4441.71 -110.063 -57.2033 -109.951 -4493.86 21.7151 -55.7135 20.1654 -4034.01 ENERGY: 2793 2595.8801 3607.4708 5551.7482 10.0022 -90853.4833 2287.4192 0.0000 0.0000 0.0000 -76800.9628 0.0000 -76800.9628 -76800.9628 0.0000 -4331.1346 -4323.1922 329585.6008 -4331.1346 -4323.1922 LINE MINIMIZER BRACKET: DX 0.000681799 0.0013636 DU -0.608772 4.1451 DUDX -2143.1 456.616 5649.75 PRESSURE: 2794 -4455.15 -102.686 -58.846 -102.686 -4508.56 20.5023 -58.846 20.5023 -4051.59 GPRESSURE: 2794 -4448.87 -101.404 -56.2379 -101.245 -4496.65 19.0882 -52.6427 17.7688 -4041.07 ENERGY: 2794 2590.8992 3611.1012 5551.8403 9.7189 -90856.1958 2287.5224 0.0000 0.0000 0.0000 -76805.1137 0.0000 -76805.1137 -76805.1137 0.0000 -4338.4328 -4328.8624 329585.6008 -4338.4328 -4328.8624 LINE MINIMIZER BRACKET: DX 0.000566453 0.000115346 DU -0.614635 0.00586238 DUDX -2143.1 16.9866 456.616 PRESSURE: 2795 -4455.57 -102.419 -58.7009 -102.419 -4508.69 20.3111 -58.7009 20.3111 -4052.07 GPRESSURE: 2795 -4449.17 -101.077 -56.196 -100.917 -4496.77 18.9723 -52.5219 17.6611 -4041.34 ENERGY: 2795 2590.8170 3611.2834 5551.8459 9.7107 -90856.3044 2287.5363 0.0000 0.0000 0.0000 -76805.1112 0.0000 -76805.1112 -76805.1112 0.0000 -4338.7744 -4329.0907 329585.6008 -4338.7744 -4329.0907 LINE MINIMIZER BRACKET: DX 5.66453e-05 0.000115346 DU -0.00256525 0.00586238 DUDX -198.923 16.9866 456.616 PRESSURE: 2796 -4455.22 -102.65 -58.8275 -102.65 -4508.58 20.476 -58.8275 20.476 -4051.65 GPRESSURE: 2796 -4448.92 -101.361 -56.2337 -101.202 -4496.66 19.0721 -52.6277 17.7538 -4041.1 ENERGY: 2796 2590.8875 3611.1259 5551.8411 9.7178 -90856.2134 2287.5243 0.0000 0.0000 0.0000 -76805.1169 0.0000 -76805.1169 -76805.1169 0.0000 -4338.4825 -4328.8967 329585.6008 -4338.4825 -4328.8967 LINE MINIMIZER BRACKET: DX 4.89195e-05 7.7258e-06 DU -0.0057275 0.00316225 DUDX -198.923 -12.4626 16.9866 PRESSURE: 2797 -4455.21 -102.654 -58.8295 -102.654 -4508.58 20.4783 -58.8295 20.4783 -4051.64 GPRESSURE: 2797 -4448.92 -101.365 -56.2342 -101.206 -4496.66 19.0734 -52.6294 17.7551 -4041.1 ENERGY: 2797 2590.8887 3611.1234 5551.8410 9.7179 -90856.2120 2287.5241 0.0000 0.0000 0.0000 -76805.1169 0.0000 -76805.1169 -76805.1169 0.0000 -4338.4779 -4328.8936 329585.6008 -4338.4779 -4328.8936 LINE MINIMIZER BRACKET: DX 7.7258e-07 6.95322e-06 DU -3.2068e-05 0.00319432 DUDX -12.4626 -9.51779 16.9866 PRESSURE: 2798 -4455.21 -102.657 -58.8315 -102.657 -4508.57 20.4812 -58.8315 20.4812 -4051.64 GPRESSURE: 2798 -4448.91 -101.369 -56.235 -101.21 -4496.66 19.0755 -52.6312 17.7569 -4041.1 ENERGY: 2798 2590.8897 3611.1212 5551.8409 9.7180 -90856.2111 2287.5239 0.0000 0.0000 0.0000 -76805.1174 0.0000 -76805.1174 -76805.1174 0.0000 -4338.4743 -4328.8914 329585.6008 -4338.4743 -4328.8914 LINE MINIMIZER BRACKET: DX 6.95322e-07 6.2579e-06 DU -0.000461179 0.0036555 DUDX -9.51779 -6.86653 16.9866 PRESSURE: 2799 -4455.2 -102.661 -58.8341 -102.661 -4508.57 20.4833 -58.8341 20.4833 -4051.63 GPRESSURE: 2799 -4448.9 -101.373 -56.2365 -101.214 -4496.66 19.0766 -52.6335 17.7581 -4041.09 ENERGY: 2799 2590.8907 3611.1192 5551.8409 9.7181 -90856.2076 2287.5238 0.0000 0.0000 0.0000 -76805.1150 0.0000 -76805.1150 -76805.1150 0.0000 -4338.4678 -4328.8862 329585.6008 -4338.4678 -4328.8862 LINE MINIMIZER BRACKET: DX 6.95322e-07 6.2579e-07 DU -0.000461179 0.00235276 DUDX -9.51779 -6.86653 -4.47638 PRESSURE: 2800 -4455.21 -102.657 -58.8316 -102.657 -4508.57 20.4812 -58.8316 20.4812 -4051.64 GPRESSURE: 2800 -4448.91 -101.369 -56.235 -101.21 -4496.66 19.0755 -52.6312 17.7569 -4041.1 TIMING: 2800 CPU: 405.385, 0.14321/step Wall: 405.385, 0.14321/step, 0.0477368 hours remaining, 2578.699219 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 2590.8897 3611.1212 5551.8409 9.7180 -90856.2111 2287.5239 0.0000 0.0000 0.0000 -76805.1174 0.0000 -76805.1174 -76805.1174 0.0000 -4338.4743 -4328.8914 329585.6008 -4338.4743 -4328.8914 LINE MINIMIZER REDUCING GRADIENT FROM 5064.61 TO 5.06461 PRESSURE: 2801 -4453.75 -98.8971 -58.6225 -98.8971 -4506.47 21.1967 -58.6225 21.1967 -4052.12 GPRESSURE: 2801 -4449.89 -99.5268 -56.0147 -98.7882 -4496.82 20.6301 -53.5709 19.5811 -4045.85 ENERGY: 2801 2589.2627 3610.4249 5551.8158 9.6886 -90856.7858 2288.0796 0.0000 0.0000 0.0000 -76807.5142 0.0000 -76807.5142 -76807.5142 0.0000 -4337.4494 -4330.8505 329585.6008 -4337.4494 -4330.8505 PRESSURE: 2802 -4452.87 -95.1384 -58.343 -95.1384 -4504.91 21.853 -58.343 21.853 -4053.2 GPRESSURE: 2802 -4450.86 -97.6872 -55.7247 -96.3722 -4496.91 22.1214 -54.442 21.3312 -4050.6 ENERGY: 2802 2588.7410 3610.1125 5551.8065 9.6722 -90857.3202 2288.7409 0.0000 0.0000 0.0000 -76808.2471 0.0000 -76808.2471 -76808.2471 0.0000 -4336.9911 -4332.7911 329585.6008 -4336.9911 -4332.7911 PRESSURE: 2803 -4453.06 -87.7908 -57.5933 -87.7908 -4503.65 23.359 -57.5933 23.359 -4057.15 GPRESSURE: 2803 -4453.09 -94.1816 -54.9558 -91.7252 -4497.15 25.2642 -55.9944 25.0008 -4060.16 ENERGY: 2803 2591.0113 3610.6391 5551.8351 9.6786 -90858.4207 2290.3783 0.0000 0.0000 0.0000 -76804.8784 0.0000 -76804.8784 -76804.8784 0.0000 -4337.9535 -4336.7981 329585.6008 -4337.9535 -4336.7981 LINE MINIMIZER BRACKET: DX 0.000625351 0.0012507 DU -0.732893 3.36871 DUDX -2479.67 102.6 5262.32 PRESSURE: 2804 -4452.92 -95.5248 -58.3807 -95.5248 -4505.04 21.7772 -58.3807 21.7772 -4053.05 GPRESSURE: 2804 -4450.76 -97.8822 -55.7632 -96.6242 -4496.9 21.9622 -54.3656 21.1464 -4050.11 ENERGY: 2804 2588.7435 3610.1265 5551.8067 9.6732 -90857.2604 2288.6700 0.0000 0.0000 0.0000 -76808.2404 0.0000 -76808.2404 -76808.2404 0.0000 -4337.0018 -4332.5889 329585.6008 -4337.0018 -4332.5889 LINE MINIMIZER BRACKET: DX 6.25351e-05 0.0012507 DU -0.00663632 3.36871 DUDX -155.534 102.6 5262.32 PRESSURE: 2805 -4452.88 -95.2358 -58.3502 -95.2358 -4504.94 21.8318 -58.3502 21.8318 -4053.16 GPRESSURE: 2805 -4450.84 -97.7373 -55.7319 -96.4364 -4496.91 22.0792 -54.4214 21.2838 -4050.48 ENERGY: 2805 2588.7406 3610.1156 5551.8065 9.6724 -90857.3068 2288.7234 0.0000 0.0000 0.0000 -76808.2483 0.0000 -76808.2483 -76808.2483 0.0000 -4336.9948 -4332.7432 329585.6008 -4336.9948 -4332.7432 LINE MINIMIZER BRACKET: DX 4.71651e-05 1.537e-05 DU -0.00783691 0.00120058 DUDX -155.534 39.1358 102.6 PRESSURE: 2806 -4452.88 -95.2658 -58.3611 -95.2658 -4504.95 21.8268 -58.3611 21.8268 -4053.15 GPRESSURE: 2806 -4450.83 -97.7529 -55.7427 -96.4562 -4496.91 22.0679 -54.4237 21.2705 -4050.44 ENERGY: 2806 2588.7406 3610.1166 5551.8065 9.6725 -90857.3023 2288.7180 0.0000 0.0000 0.0000 -76808.2480 0.0000 -76808.2480 -76808.2480 0.0000 -4336.9955 -4332.7281 329585.6008 -4336.9955 -4332.7281 LINE MINIMIZER BRACKET: DX 4.71651e-06 1.537e-05 DU -0.000244351 0.00120058 DUDX 19.6568 39.1358 102.6 PRESSURE: 2807 -4452.88 -95.2358 -58.3502 -95.2358 -4504.94 21.8318 -58.3502 21.8318 -4053.16 GPRESSURE: 2807 -4450.84 -97.7373 -55.7319 -96.4364 -4496.91 22.0792 -54.4214 21.2838 -4050.48 ENERGY: 2807 2588.7406 3610.1156 5551.8065 9.6724 -90857.3068 2288.7234 0.0000 0.0000 0.0000 -76808.2483 0.0000 -76808.2483 -76808.2483 0.0000 -4336.9948 -4332.7432 329585.6008 -4336.9948 -4332.7432 LINE MINIMIZER REDUCING GRADIENT FROM 5369.07 TO 5.36907 PRESSURE: 2808 -4456.91 -96.2358 -58.4237 -96.2358 -4509.19 21.0559 -58.4237 21.0559 -4054.36 GPRESSURE: 2808 -4451.2 -98.7256 -56.3693 -96.9327 -4500.93 20.7407 -55.7796 20.5718 -4049.5 ENERGY: 2808 2588.8147 3611.7575 5551.8092 9.5921 -90861.7087 2289.2724 0.0000 0.0000 0.0000 -76810.4628 0.0000 -76810.4628 -76810.4628 0.0000 -4340.1500 -4333.8776 329585.6008 -4340.1500 -4333.8776 PRESSURE: 2809 -4461.65 -97.3173 -58.4638 -97.3173 -4514.15 20.2821 -58.4638 20.2821 -4056.2 GPRESSURE: 2809 -4451.68 -99.8057 -56.9557 -97.53 -4505.02 19.3922 -57.0907 19.8499 -4048.54 ENERGY: 2809 2590.1795 3613.8199 5551.8284 9.5316 -90866.1264 2289.9406 0.0000 0.0000 0.0000 -76810.8264 0.0000 -76810.8264 -76810.8264 0.0000 -4343.9993 -4335.0807 329585.6008 -4343.9993 -4335.0807 PRESSURE: 2810 -4472.91 -99.5137 -58.5988 -99.5137 -4526.15 18.8403 -58.5988 18.8403 -4062.06 GPRESSURE: 2810 -4452.56 -102.044 -58.1405 -98.7959 -4513.41 16.7732 -59.7181 18.4715 -4046.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2596.7886 3619.2035 5551.9160 9.4705 -90874.9407 2291.6309 0.0000 0.0000 0.0000 -76805.9312 0.0000 -76805.9312 -76805.9312 0.0000 -4353.7047 -4337.6142 329585.6008 -4353.7047 -4337.6142 LINE MINIMIZER BRACKET: DX 0.000583467 0.00116693 DU -0.363549 4.89516 DUDX -2189.6 989.59 7351.06 PRESSURE: 2811 -4460.11 -96.9731 -58.4599 -96.9731 -4512.57 20.509 -58.4599 20.509 -4055.55 GPRESSURE: 2811 -4451.51 -99.458 -56.7845 -97.333 -4503.78 19.7971 -56.6973 20.0616 -4048.83 ENERGY: 2811 2589.6234 3613.1425 5551.8208 9.5480 -90864.7675 2289.7230 0.0000 0.0000 0.0000 -76810.9098 0.0000 -76810.9098 -76810.9098 0.0000 -4342.7423 -4334.7025 329585.6008 -4342.7423 -4334.7025 LINE MINIMIZER BRACKET: DX 0.000404449 0.000179017 DU -0.447007 0.0834581 DUDX -2189.6 14.1041 989.59 PRESSURE: 2812 -4459.78 -96.8994 -58.4476 -96.8994 -4512.22 20.5667 -58.4476 20.5667 -4055.44 GPRESSURE: 2812 -4451.48 -99.3832 -56.7345 -97.2934 -4503.5 19.8955 -56.5969 20.116 -4048.91 ENERGY: 2812 2589.5146 3612.9949 5551.8192 9.5520 -90864.4702 2289.6754 0.0000 0.0000 0.0000 -76810.9141 0.0000 -76810.9141 -76810.9141 0.0000 -4342.4785 -4334.6290 329585.6008 -4342.4785 -4334.6290 LINE MINIMIZER BRACKET: DX 0.000364004 4.04449e-05 DU -0.451238 0.00423131 DUDX -2189.6 -206.294 14.1041 PRESSURE: 2813 -4459.88 -96.9265 -58.4596 -96.9265 -4512.34 20.5542 -58.4596 20.5542 -4055.49 GPRESSURE: 2813 -4451.48 -99.4107 -56.7592 -97.3093 -4503.59 19.87 -56.6381 20.1052 -4048.9 ENERGY: 2813 2589.5500 3613.0436 5551.8197 9.5507 -90864.5714 2289.6911 0.0000 0.0000 0.0000 -76810.9162 0.0000 -76810.9162 -76810.9162 0.0000 -4342.5687 -4334.6563 329585.6008 -4342.5687 -4334.6563 LINE MINIMIZER BRACKET: DX 1.34178e-05 2.70271e-05 DU -0.00214148 0.00637279 DUDX -206.294 -133.146 14.1041 PRESSURE: 2814 -4459.92 -96.9345 -58.4589 -96.9345 -4512.39 20.5438 -58.4589 20.5438 -4055.51 GPRESSURE: 2814 -4451.49 -99.4187 -56.763 -97.3131 -4503.63 19.8543 -56.6479 20.0951 -4048.89 ENERGY: 2814 2589.5631 3613.0614 5551.8199 9.5502 -90864.6103 2289.6968 0.0000 0.0000 0.0000 -76810.9189 0.0000 -76810.9189 -76810.9189 0.0000 -4342.6041 -4334.6689 329585.6008 -4342.6041 -4334.6689 LINE MINIMIZER BRACKET: DX 4.8769e-06 2.21502e-05 DU -0.00270866 0.00908146 DUDX -133.146 -106.591 14.1041 PRESSURE: 2815 -4459.94 -96.9406 -58.459 -96.9406 -4512.41 20.541 -58.459 20.541 -4055.51 GPRESSURE: 2815 -4451.49 -99.4248 -56.765 -97.3174 -4503.65 19.8494 -56.653 20.0925 -4048.89 ENERGY: 2815 2589.5692 3613.0697 5551.8200 9.5500 -90864.6289 2289.6995 0.0000 0.0000 0.0000 -76810.9204 0.0000 -76810.9204 -76810.9204 0.0000 -4342.6210 -4334.6751 329585.6008 -4342.6210 -4334.6751 LINE MINIMIZER BRACKET: DX 2.28522e-06 1.9865e-05 DU -0.001547 0.0106285 DUDX -106.591 -94.1416 14.1041 PRESSURE: 2816 -4459.96 -96.9456 -58.4584 -96.9456 -4512.43 20.5379 -58.4584 20.5379 -4055.52 GPRESSURE: 2816 -4451.49 -99.4301 -56.7662 -97.3206 -4503.66 19.8444 -56.6568 20.0896 -4048.88 ENERGY: 2816 2589.5746 3613.0770 5551.8201 9.5498 -90864.6438 2289.7019 0.0000 0.0000 0.0000 -76810.9205 0.0000 -76810.9205 -76810.9205 0.0000 -4342.6344 -4334.6791 329585.6008 -4342.6344 -4334.6791 LINE MINIMIZER BRACKET: DX 1.9865e-06 1.78785e-05 DU -8.61444e-05 0.0107146 DUDX -94.1416 -83.3166 14.1041 PRESSURE: 2817 -4459.97 -96.9493 -58.4589 -96.9493 -4512.44 20.5362 -58.4589 20.5362 -4055.52 GPRESSURE: 2817 -4451.49 -99.4338 -56.7683 -97.3228 -4503.68 19.8408 -56.6612 20.088 -4048.88 ENERGY: 2817 2589.5794 3613.0835 5551.8201 9.5496 -90864.6569 2289.7040 0.0000 0.0000 0.0000 -76810.9203 0.0000 -76810.9203 -76810.9203 0.0000 -4342.6460 -4334.6823 329585.6008 -4342.6460 -4334.6823 LINE MINIMIZER BRACKET: DX 1.9865e-06 1.78785e-06 DU -8.61444e-05 0.000262822 DUDX -94.1416 -83.3166 -73.5711 PRESSURE: 2818 -4459.96 -96.9456 -58.4584 -96.9456 -4512.43 20.5379 -58.4584 20.5379 -4055.52 GPRESSURE: 2818 -4451.49 -99.4301 -56.7662 -97.3206 -4503.66 19.8444 -56.6568 20.0896 -4048.88 ENERGY: 2818 2589.5746 3613.0770 5551.8201 9.5498 -90864.6438 2289.7019 0.0000 0.0000 0.0000 -76810.9205 0.0000 -76810.9205 -76810.9205 0.0000 -4342.6344 -4334.6791 329585.6008 -4342.6344 -4334.6791 LINE MINIMIZER REDUCING GRADIENT FROM 4936.81 TO 4.93681 PRESSURE: 2819 -4461.54 -98.629 -58.1924 -98.629 -4511.42 19.844 -58.1924 19.844 -4059.15 GPRESSURE: 2819 -4452.08 -100.112 -56.9328 -98.5979 -4504.47 17.7297 -57.0573 17.9964 -4052.41 ENERGY: 2819 2589.4645 3616.0564 5551.7938 9.5122 -90869.8426 2290.0593 0.0000 0.0000 0.0000 -76812.9564 0.0000 -76812.9564 -76812.9564 0.0000 -4344.0381 -4336.3228 329585.6008 -4344.0381 -4336.3228 PRESSURE: 2820 -4463.72 -100.348 -57.9607 -100.348 -4511.14 19.1041 -57.9607 19.1041 -4063.45 GPRESSURE: 2820 -4452.72 -100.838 -57.1183 -99.9211 -4505.42 15.5572 -57.4793 15.8406 -4056.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2590.5231 3619.4191 5551.7826 9.4988 -90875.0837 2290.5219 0.0000 0.0000 0.0000 -76813.3383 0.0000 -76813.3383 -76813.3383 0.0000 -4346.1058 -4338.0619 329585.6008 -4346.1058 -4338.0619 PRESSURE: 2821 -4470.14 -103.951 -57.4448 -103.951 -4512.52 17.8416 -57.4448 17.8416 -4073.89 GPRESSURE: 2821 -4454.39 -102.474 -57.3958 -102.752 -4507.49 11.3694 -58.2404 11.6969 -4063.46 ENERGY: 2821 2596.1472 3627.2945 5551.8051 9.5443 -90885.6488 2291.7594 0.0000 0.0000 0.0000 -76809.0984 0.0000 -76809.0984 -76809.0984 0.0000 -4352.1855 -4341.7800 329585.6008 -4352.1855 -4341.7800 LINE MINIMIZER BRACKET: DX 0.000591862 0.00118372 DU -0.381871 4.23985 DUDX -2096.68 742.142 6419.45 PRESSURE: 2822 -4463.06 -99.8967 -58.0505 -99.8967 -4511.15 19.2767 -58.0505 19.2767 -4062.22 GPRESSURE: 2822 -4452.53 -100.651 -57.0979 -99.5742 -4505.16 16.1143 -57.3959 16.3923 -4055.04 ENERGY: 2822 2590.1255 3618.4821 5551.7841 9.5000 -90873.6675 2290.3879 0.0000 0.0000 0.0000 -76813.3879 0.0000 -76813.3879 -76813.3879 0.0000 -4345.4757 -4337.5757 329585.6008 -4345.4757 -4337.5757 LINE MINIMIZER BRACKET: DX 0.000433558 0.000158305 DU -0.431469 0.0495981 DUDX -2096.68 -17.1119 742.142 PRESSURE: 2823 -4463.12 -99.9393 -58.0479 -99.9393 -4511.15 19.262 -58.0479 19.262 -4062.34 GPRESSURE: 2823 -4452.54 -100.667 -57.1069 -99.6063 -4505.19 16.0608 -57.4104 16.34 -4055.15 ENERGY: 2823 2590.1615 3618.5746 5551.7839 9.4998 -90873.8110 2290.4010 0.0000 0.0000 0.0000 -76813.3903 0.0000 -76813.3903 -76813.3903 0.0000 -4345.5390 -4337.6268 329585.6008 -4345.5390 -4337.6268 LINE MINIMIZER BRACKET: DX 1.58305e-05 0.000142474 DU -0.0024569 0.052055 DUDX -17.1119 58.7828 742.142 PRESSURE: 2824 -4463.11 -99.9324 -58.0478 -99.9324 -4511.15 19.2641 -58.0478 19.2641 -4062.33 GPRESSURE: 2824 -4452.54 -100.664 -57.1054 -99.601 -4505.18 16.0683 -57.4079 16.3473 -4055.13 ENERGY: 2824 2590.1565 3618.5619 5551.7839 9.4998 -90873.7919 2290.3992 0.0000 0.0000 0.0000 -76813.3906 0.0000 -76813.3906 -76813.3906 0.0000 -4345.5309 -4337.6205 329585.6008 -4345.5309 -4337.6205 LINE MINIMIZER BRACKET: DX 1.36561e-05 2.17438e-06 DU -0.00277922 0.000322323 DUDX -17.1119 48.3537 58.7828 PRESSURE: 2825 -4463.11 -99.9308 -58.0473 -99.9308 -4511.15 19.2663 -58.0473 19.2663 -4062.32 GPRESSURE: 2825 -4452.54 -100.665 -57.1037 -99.6001 -4505.18 16.0739 -57.4059 16.3526 -4055.13 ENERGY: 2825 2590.1533 3618.5539 5551.7839 9.4998 -90873.7815 2290.3980 0.0000 0.0000 0.0000 -76813.3924 0.0000 -76813.3924 -76813.3924 0.0000 -4345.5278 -4337.6184 329585.6008 -4345.5278 -4337.6184 LINE MINIMIZER BRACKET: DX 1.22905e-05 1.36561e-06 DU -0.00456236 0.00178314 DUDX -17.1119 41.8063 48.3537 PRESSURE: 2826 -4463.11 -99.9272 -58.0478 -99.9272 -4511.15 19.2677 -58.0478 19.2677 -4062.31 GPRESSURE: 2826 -4452.54 -100.663 -57.1034 -99.5973 -4505.18 16.0783 -57.4051 16.357 -4055.12 ENERGY: 2826 2590.1505 3618.5467 5551.7840 9.4998 -90873.7705 2290.3970 0.0000 0.0000 0.0000 -76813.3925 0.0000 -76813.3925 -76813.3925 0.0000 -4345.5231 -4337.6147 329585.6008 -4345.5231 -4337.6147 LINE MINIMIZER BRACKET: DX 1.10614e-05 1.22905e-06 DU -0.00458176 1.93976e-05 DUDX -17.1119 35.9116 41.8063 PRESSURE: 2827 -4463.1 -99.9239 -58.0483 -99.9239 -4511.15 19.2689 -58.0483 19.2689 -4062.3 GPRESSURE: 2827 -4452.54 -100.662 -57.1031 -99.5948 -4505.18 16.0823 -57.4044 16.3609 -4055.11 ENERGY: 2827 2590.1480 3618.5403 5551.7840 9.4998 -90873.7606 2290.3961 0.0000 0.0000 0.0000 -76813.3924 0.0000 -76813.3924 -76813.3924 0.0000 -4345.5189 -4337.6113 329585.6008 -4345.5189 -4337.6113 LINE MINIMIZER BRACKET: DX 1.10614e-06 1.22905e-06 DU -6.42696e-06 1.93976e-05 DUDX 30.6066 35.9116 41.8063 PRESSURE: 2828 -4463.11 -99.9272 -58.0478 -99.9272 -4511.15 19.2677 -58.0478 19.2677 -4062.31 GPRESSURE: 2828 -4452.54 -100.663 -57.1034 -99.5973 -4505.18 16.0783 -57.4051 16.357 -4055.12 ENERGY: 2828 2590.1505 3618.5467 5551.7840 9.4998 -90873.7705 2290.3970 0.0000 0.0000 0.0000 -76813.3924 0.0000 -76813.3924 -76813.3924 0.0000 -4345.5231 -4337.6147 329585.6008 -4345.5231 -4337.6147 LINE MINIMIZER REDUCING GRADIENT FROM 4421.52 TO 4.42152 PRESSURE: 2829 -4455.41 -95.4434 -57.7121 -95.4434 -4503.66 21.7584 -57.7121 21.7584 -4056.38 GPRESSURE: 2829 -4452.86 -96.5607 -58.1105 -96.2436 -4504.35 18.3918 -57.8127 18.9544 -4057.58 ENERGY: 2829 2587.8046 3620.6380 5551.7209 9.4860 -90875.5384 2290.5382 0.0000 0.0000 0.0000 -76815.3508 0.0000 -76815.3508 -76815.3508 0.0000 -4338.4853 -4338.2663 329585.6008 -4338.4853 -4338.2663 PRESSURE: 2830 -4448.19 -90.9806 -57.3974 -90.9806 -4496.64 24.2933 -57.3974 24.2933 -4050.92 GPRESSURE: 2830 -4453.16 -92.4921 -59.1275 -92.9178 -4503.48 20.7221 -58.2388 21.5737 -4060.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2586.3793 3623.0483 5551.6696 9.4839 -90877.2685 2290.7657 0.0000 0.0000 0.0000 -76815.9218 0.0000 -76815.9218 -76815.9218 0.0000 -4331.9149 -4338.8856 329585.6008 -4331.9149 -4338.8856 PRESSURE: 2831 -4435.26 -82.1291 -56.7058 -82.1291 -4484.35 29.5027 -56.7058 29.5027 -4041.87 GPRESSURE: 2831 -4453.85 -84.455 -61.0799 -86.3815 -4501.95 25.4514 -59.0057 26.8783 -4065.22 ENERGY: 2831 2586.2843 3628.8273 5551.6021 9.5149 -90880.8843 2291.4776 0.0000 0.0000 0.0000 -76813.1780 0.0000 -76813.1780 -76813.1780 0.0000 -4320.4927 -4340.3399 329585.6008 -4320.4927 -4340.3399 LINE MINIMIZER BRACKET: DX 0.000587665 0.00117533 DU -0.571076 2.74379 DUDX -2156.84 104.681 4620.98 PRESSURE: 2832 -4448.92 -91.426 -57.4183 -91.426 -4497.32 24.0431 -57.4183 24.0431 -4051.44 GPRESSURE: 2832 -4453.16 -92.8974 -59.0143 -93.25 -4503.57 20.4938 -58.1836 21.3156 -4059.76 ENERGY: 2832 2586.4805 3622.7929 5551.6742 9.4836 -90877.1012 2290.7390 0.0000 0.0000 0.0000 -76815.9311 0.0000 -76815.9311 -76815.9311 0.0000 -4332.5555 -4338.8301 329585.6008 -4332.5555 -4338.8301 LINE MINIMIZER BRACKET: DX 0.000528899 5.87665e-05 DU -0.580342 0.00926617 DUDX -2156.84 -121.372 104.681 PRESSURE: 2833 -4448.76 -91.3334 -57.4176 -91.3334 -4497.16 24.0983 -57.4176 24.0983 -4051.32 GPRESSURE: 2833 -4453.17 -92.8135 -59.0431 -93.1818 -4503.54 20.5445 -58.199 21.3725 -4059.82 ENERGY: 2833 2586.4577 3622.8481 5551.6731 9.4836 -90877.1376 2290.7448 0.0000 0.0000 0.0000 -76815.9302 0.0000 -76815.9302 -76815.9302 0.0000 -4332.4157 -4338.8422 329585.6008 -4332.4157 -4338.8422 LINE MINIMIZER BRACKET: DX 0.000528899 1.27802e-05 DU -0.580342 0.000884247 DUDX -2156.84 -121.372 -72.1894 PRESSURE: 2834 -4448.92 -91.426 -57.4183 -91.426 -4497.32 24.0431 -57.4183 24.0431 -4051.44 GPRESSURE: 2834 -4453.16 -92.8974 -59.0143 -93.25 -4503.57 20.4938 -58.1836 21.3156 -4059.76 ENERGY: 2834 2586.4805 3622.7929 5551.6742 9.4836 -90877.1012 2290.7390 0.0000 0.0000 0.0000 -76815.9311 0.0000 -76815.9311 -76815.9311 0.0000 -4332.5555 -4338.8301 329585.6008 -4332.5555 -4338.8301 LINE MINIMIZER REDUCING GRADIENT FROM 3843.07 TO 3.84307 PRESSURE: 2835 -4441.33 -93.8163 -58.0194 -93.8163 -4492.88 22.7388 -58.0194 22.7388 -4043.66 GPRESSURE: 2835 -4452.67 -94.8928 -60.3664 -95.8842 -4503.51 20.2229 -58.1462 21.1401 -4055.4 ENERGY: 2835 2584.4221 3623.3233 5551.6075 9.4461 -90877.5999 2291.0710 0.0000 0.0000 0.0000 -76817.7300 0.0000 -76817.7300 -76817.7300 0.0000 -4325.9560 -4337.1928 329585.6008 -4325.9560 -4337.1928 PRESSURE: 2836 -4434.17 -96.1514 -58.5961 -96.1514 -4488.87 21.4377 -58.5961 21.4377 -4036.38 GPRESSURE: 2836 -4452.22 -96.8484 -61.6753 -98.4833 -4503.48 19.9186 -58.0691 20.9304 -4051.16 ENERGY: 2836 2583.1117 3624.1232 5551.5557 9.4217 -90878.1290 2291.4684 0.0000 0.0000 0.0000 -76818.4483 0.0000 -76818.4483 -76818.4483 0.0000 -4319.8049 -4335.6174 329585.6008 -4319.8049 -4335.6174 PRESSURE: 2837 -4421.16 -100.872 -59.7632 -100.872 -4482.13 18.9719 -59.7632 18.9719 -4023.03 GPRESSURE: 2837 -4451.5 -100.842 -64.2693 -103.759 -4503.55 19.3434 -57.8976 20.5454 -4042.69 ENERGY: 2837 2582.7330 3626.5313 5551.4965 9.4121 -90879.2138 2292.4591 0.0000 0.0000 0.0000 -76816.5818 0.0000 -76816.5818 -76816.5818 0.0000 -4308.7722 -4332.5807 329585.6008 -4308.7722 -4332.5807 LINE MINIMIZER BRACKET: DX 0.000606943 0.00121389 DU -0.718376 1.86654 DUDX -2037.99 -234.101 3371.49 PRESSURE: 2838 -4432.75 -96.6291 -58.709 -96.6291 -4488.08 21.1917 -58.709 21.1917 -4034.94 GPRESSURE: 2838 -4452.1 -97.2509 -61.933 -99.0128 -4503.44 19.8689 -58.0501 20.8988 -4050.28 ENERGY: 2838 2582.9393 3624.3156 5551.5471 9.4184 -90878.2074 2291.5558 0.0000 0.0000 0.0000 -76818.4313 0.0000 -76818.4313 -76818.4313 0.0000 -4318.5919 -4335.2741 329585.6008 -4318.5919 -4335.2741 LINE MINIMIZER BRACKET: DX 0.000606943 0.000121389 DU -0.718376 0.0170157 DUDX -2037.99 -234.101 126.581 PRESSURE: 2839 -4433.71 -96.2988 -58.6298 -96.2988 -4488.61 21.3586 -58.6298 21.3586 -4035.93 GPRESSURE: 2839 -4452.17 -96.972 -61.7538 -98.6472 -4503.46 19.9008 -58.0616 20.9187 -4050.88 ENERGY: 2839 2583.0545 3624.1822 5551.5529 9.4206 -90878.1471 2291.4955 0.0000 0.0000 0.0000 -76818.4414 0.0000 -76818.4414 -76818.4414 0.0000 -4319.4163 -4335.5024 329585.6008 -4319.4163 -4335.5024 LINE MINIMIZER BRACKET: DX 0.000606943 3.79628e-05 DU -0.718376 0.00695895 DUDX -2037.99 -234.101 -121.32 PRESSURE: 2840 -4434.17 -96.1514 -58.5961 -96.1514 -4488.87 21.4377 -58.5961 21.4377 -4036.38 GPRESSURE: 2840 -4452.22 -96.8484 -61.6753 -98.4833 -4503.48 19.9186 -58.0691 20.9304 -4051.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2583.1117 3624.1232 5551.5557 9.4217 -90878.1290 2291.4684 0.0000 0.0000 0.0000 -76818.4483 0.0000 -76818.4483 -76818.4483 0.0000 -4319.8049 -4335.6174 329585.6008 -4319.8049 -4335.6174 LINE MINIMIZER REDUCING GRADIENT FROM 3931.81 TO 3.93181 PRESSURE: 2841 -4437.06 -95.915 -57.9224 -95.915 -4488.73 20.2737 -57.9224 20.2737 -4042.23 GPRESSURE: 2841 -4451.88 -96.0174 -60.9491 -97.9102 -4500.2 19.3451 -56.8171 19.992 -4052.45 ENERGY: 2841 2583.6932 3624.0546 5551.4855 9.4331 -90880.5180 2291.6339 0.0000 0.0000 0.0000 -76820.2179 0.0000 -76820.2179 -76820.2179 0.0000 -4322.6728 -4334.8436 329585.6008 -4322.6728 -4334.8436 PRESSURE: 2842 -4440.4 -95.6167 -57.2312 -95.6167 -4489 19.114 -57.2312 19.114 -4048.5 GPRESSURE: 2842 -4451.67 -95.1334 -60.1971 -97.283 -4496.95 18.7601 -55.5379 19.0426 -4053.82 ENERGY: 2842 2584.9342 3624.2420 5551.4267 9.4601 -90882.9500 2291.8590 0.0000 0.0000 0.0000 -76821.0281 0.0000 -76821.0281 -76821.0281 0.0000 -4325.9672 -4334.1473 329585.6008 -4325.9672 -4334.1473 PRESSURE: 2843 -4448.08 -95.023 -55.8116 -95.023 -4490.68 16.8319 -55.8116 16.8319 -4062.07 GPRESSURE: 2843 -4451.24 -93.3895 -58.619 -96.0614 -4490.52 17.5727 -52.8996 17.1321 -4056.54 ENERGY: 2843 2589.3984 3625.3849 5551.3435 9.5607 -90887.7502 2292.4880 0.0000 0.0000 0.0000 -76819.5747 0.0000 -76819.5747 -76819.5747 0.0000 -4333.6099 -4332.7636 329585.6008 -4333.6099 -4332.7636 LINE MINIMIZER BRACKET: DX 0.000574443 0.00114889 DU -0.810183 1.45337 DUDX -2209.31 -485.842 2966.36 PRESSURE: 2844 -4441.38 -95.5228 -57.0483 -95.5228 -4489.14 18.8234 -57.0483 18.8234 -4050.32 GPRESSURE: 2844 -4451.6 -94.8775 -59.9942 -97.1007 -4496.06 18.624 -55.1896 18.8078 -4054.22 ENERGY: 2844 2585.3956 3624.3393 5551.4124 9.4704 -90883.6248 2291.9320 0.0000 0.0000 0.0000 -76821.0751 0.0000 -76821.0751 -76821.0751 0.0000 -4326.9480 -4333.9586 329585.6008 -4326.9480 -4333.9586 LINE MINIMIZER BRACKET: DX 0.0001594 0.000989486 DU -0.0470103 1.50038 DUDX -485.842 -7.29035 2966.36 PRESSURE: 2845 -4442.02 -95.4742 -56.9309 -95.4742 -4489.23 18.6167 -56.9309 18.6167 -4051.43 GPRESSURE: 2845 -4451.58 -94.7289 -59.8643 -96.9946 -4495.49 18.5144 -54.9697 18.6345 -4054.43 ENERGY: 2845 2585.7075 3624.4097 5551.4040 9.4774 -90884.0343 2291.9796 0.0000 0.0000 0.0000 -76821.0560 0.0000 -76821.0560 -76821.0560 0.0000 -4327.5603 -4333.8320 329585.6008 -4327.5603 -4333.8320 LINE MINIMIZER BRACKET: DX 0.0001594 9.89486e-05 DU -0.0470103 0.0190576 DUDX -485.842 -7.29035 289.859 PRESSURE: 2846 -4441.44 -95.5179 -57.0403 -95.5179 -4489.15 18.8025 -57.0403 18.8025 -4050.44 GPRESSURE: 2846 -4451.6 -94.8626 -59.9852 -97.09 -4496 18.6129 -55.1714 18.7906 -4054.25 ENERGY: 2846 2585.4259 3624.3460 5551.4116 9.4711 -90883.6686 2291.9367 0.0000 0.0000 0.0000 -76821.0773 0.0000 -76821.0773 -76821.0773 0.0000 -4327.0120 -4333.9492 329585.6008 -4327.0120 -4333.9492 LINE MINIMIZER BRACKET: DX 9.89486e-06 8.90537e-05 DU -0.0022622 0.0213198 DUDX -7.29035 22.4275 289.859 PRESSURE: 2847 -4441.44 -95.5176 -57.042 -95.5176 -4489.15 18.8051 -57.042 18.8051 -4050.43 GPRESSURE: 2847 -4451.6 -94.8633 -59.9871 -97.0902 -4496.01 18.6146 -55.1742 18.7929 -4054.24 ENERGY: 2847 2585.4228 3624.3454 5551.4117 9.4710 -90883.6651 2291.9362 0.0000 0.0000 0.0000 -76821.0780 0.0000 -76821.0780 -76821.0780 0.0000 -4327.0066 -4333.9511 329585.6008 -4327.0066 -4333.9511 LINE MINIMIZER BRACKET: DX 8.90537e-06 9.89486e-07 DU -0.00292766 0.000665459 DUDX -7.29035 19.4557 22.4275 PRESSURE: 2848 -4441.43 -95.5181 -57.0431 -95.5181 -4489.15 18.8069 -57.0431 18.8069 -4050.42 GPRESSURE: 2848 -4451.6 -94.8646 -59.9883 -97.0911 -4496.01 18.6155 -55.1762 18.7944 -4054.24 ENERGY: 2848 2585.4201 3624.3448 5551.4117 9.4709 -90883.6612 2291.9358 0.0000 0.0000 0.0000 -76821.0779 0.0000 -76821.0779 -76821.0779 0.0000 -4327.0011 -4333.9522 329585.6008 -4327.0011 -4333.9522 LINE MINIMIZER BRACKET: DX 8.90537e-07 9.89486e-07 DU -8.96101e-05 0.000665459 DUDX 16.7822 19.4557 22.4275 PRESSURE: 2849 -4441.44 -95.5176 -57.042 -95.5176 -4489.15 18.8051 -57.042 18.8051 -4050.43 GPRESSURE: 2849 -4451.6 -94.8633 -59.9871 -97.0902 -4496.01 18.6146 -55.1742 18.7929 -4054.24 ENERGY: 2849 2585.4228 3624.3454 5551.4117 9.4710 -90883.6651 2291.9362 0.0000 0.0000 0.0000 -76821.0780 0.0000 -76821.0780 -76821.0780 0.0000 -4327.0066 -4333.9511 329585.6008 -4327.0066 -4333.9511 LINE MINIMIZER REDUCING GRADIENT FROM 4604.68 TO 4.60468 PRESSURE: 2850 -4445.79 -96.7549 -58.4515 -96.7549 -4495.95 22.4784 -58.4515 22.4784 -4053.56 GPRESSURE: 2850 -4450.14 -96.3972 -61.7949 -98.4405 -4498.22 22.0309 -57.2486 21.8298 -4054.17 TIMING: 2850 CPU: 412.503, 0.142366/step Wall: 412.503, 0.142366/step, 0.0454779 hours remaining, 2578.507812 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 2586.9430 3623.0201 5551.3618 9.5218 -90886.2794 2292.6653 0.0000 0.0000 0.0000 -76822.7673 0.0000 -76822.7673 -76822.7673 0.0000 -4331.7646 -4334.1761 329585.6008 -4331.7646 -4334.1761 PRESSURE: 2851 -4450.61 -97.9261 -59.9012 -97.9261 -4503.16 26.1776 -59.9012 26.1776 -4057.04 GPRESSURE: 2851 -4448.78 -97.8732 -63.6238 -99.7342 -4500.42 25.4438 -59.351 24.858 -4054.05 ENERGY: 2851 2589.2933 3621.9846 5551.3226 9.5847 -90888.8694 2293.4640 0.0000 0.0000 0.0000 -76823.2202 0.0000 -76823.2202 -76823.2202 0.0000 -4336.9395 -4334.4141 329585.6008 -4336.9395 -4334.4141 PRESSURE: 2852 -4461.72 -100.374 -62.8602 -100.374 -4519.05 33.7093 -62.8602 33.7093 -4065.64 GPRESSURE: 2852 -4446.35 -100.936 -67.2849 -102.439 -4505.04 32.2985 -63.5656 30.95 -4054.2 ENERGY: 2852 2596.4874 3620.7827 5551.2761 9.7467 -90894.2017 2295.2701 0.0000 0.0000 0.0000 -76820.6387 0.0000 -76820.6387 -76820.6387 0.0000 -4348.8045 -4335.1949 329585.6008 -4348.8045 -4335.1949 LINE MINIMIZER BRACKET: DX 0.000497933 0.000995866 DU -0.452894 2.58147 DUDX -2199.98 206.176 5025.2 PRESSURE: 2853 -4450.11 -97.8202 -59.7611 -97.8202 -4502.42 25.8088 -59.7611 25.8088 -4056.69 GPRESSURE: 2853 -4448.91 -97.7363 -63.4472 -99.616 -4500.2 25.1049 -59.1471 24.5581 -4054.07 ENERGY: 2853 2589.0209 3622.0751 5551.3260 9.5778 -90888.6159 2293.3810 0.0000 0.0000 0.0000 -76823.2350 0.0000 -76823.2350 -76823.2350 0.0000 -4336.4085 -4334.3953 329585.6008 -4336.4085 -4334.3953 LINE MINIMIZER BRACKET: DX 0.00044814 4.97933e-05 DU -0.467731 0.0148364 DUDX -2199.98 -34.4868 206.176 PRESSURE: 2854 -4450.16 -97.8305 -59.7767 -97.8305 -4502.5 25.8448 -59.7767 25.8448 -4056.73 GPRESSURE: 2854 -4448.9 -97.7495 -63.4664 -99.6277 -4500.23 25.1382 -59.169 24.5871 -4054.07 ENERGY: 2854 2589.0478 3622.0659 5551.3257 9.5785 -90888.6425 2293.3892 0.0000 0.0000 0.0000 -76823.2353 0.0000 -76823.2353 -76823.2353 0.0000 -4336.4629 -4334.3987 329585.6008 -4336.4629 -4334.3987 LINE MINIMIZER BRACKET: DX 4.97933e-06 4.4814e-05 DU -0.000286614 0.015123 DUDX -34.4868 -10.4284 206.176 PRESSURE: 2855 -4450.2 -97.8403 -59.7838 -97.8403 -4502.57 25.8789 -59.7838 25.8789 -4056.75 GPRESSURE: 2855 -4448.88 -97.7622 -63.477 -99.6386 -4500.25 25.1689 -59.182 24.6149 -4054.06 ENERGY: 2855 2589.0721 3622.0577 5551.3254 9.5791 -90888.6625 2293.3967 0.0000 0.0000 0.0000 -76823.2315 0.0000 -76823.2315 -76823.2315 0.0000 -4336.5072 -4334.3970 329585.6008 -4336.5072 -4334.3970 LINE MINIMIZER BRACKET: DX 4.97933e-06 4.4814e-06 DU -0.000286614 0.00377466 DUDX -34.4868 -10.4284 11.2429 PRESSURE: 2856 -4450.17 -97.8318 -59.7772 -97.8318 -4502.51 25.8469 -59.7772 25.8469 -4056.72 GPRESSURE: 2856 -4448.9 -97.751 -63.4672 -99.629 -4500.23 25.14 -59.17 24.5885 -4054.06 ENERGY: 2856 2589.0502 3622.0651 5551.3256 9.5786 -90888.6427 2293.3900 0.0000 0.0000 0.0000 -76823.2331 0.0000 -76823.2331 -76823.2331 0.0000 -4336.4651 -4334.3963 329585.6008 -4336.4651 -4334.3963 LINE MINIMIZER BRACKET: DX 4.97933e-06 4.4814e-07 DU -0.000286614 0.00219502 DUDX -34.4868 -10.4284 -8.25603 PRESSURE: 2857 -4450.16 -97.8305 -59.7767 -97.8305 -4502.5 25.8448 -59.7767 25.8448 -4056.73 GPRESSURE: 2857 -4448.9 -97.7495 -63.4664 -99.6277 -4500.23 25.1382 -59.169 24.5871 -4054.07 ENERGY: 2857 2589.0478 3622.0659 5551.3257 9.5785 -90888.6425 2293.3892 0.0000 0.0000 0.0000 -76823.2353 0.0000 -76823.2353 -76823.2353 0.0000 -4336.4629 -4334.3987 329585.6008 -4336.4629 -4334.3987 LINE MINIMIZER REDUCING GRADIENT FROM 4019.82 TO 4.01982 PRESSURE: 2858 -4454.3 -97.2836 -59.96 -97.2836 -4504.6 24.1255 -59.96 24.1255 -4055.53 GPRESSURE: 2858 -4452.7 -97.3344 -63.3872 -98.6632 -4501.53 23.5819 -59.2737 22.4811 -4053.63 ENERGY: 2858 2588.6352 3619.8870 5551.2796 9.5928 -90888.4760 2294.1926 0.0000 0.0000 0.0000 -76824.8888 0.0000 -76824.8888 -76824.8888 0.0000 -4338.1461 -4335.9497 329585.6008 -4338.1461 -4335.9497 PRESSURE: 2859 -4458.87 -96.7711 -60.1014 -96.7711 -4507.01 22.4284 -60.1014 22.4284 -4054.78 GPRESSURE: 2859 -4456.59 -96.9618 -63.2636 -97.7462 -4502.76 22.0283 -59.3287 20.3766 -4053.27 ENERGY: 2859 2588.8337 3617.9411 5551.2429 9.6151 -90888.3264 2295.0521 0.0000 0.0000 0.0000 -76825.6416 0.0000 -76825.6416 -76825.6416 0.0000 -4340.2215 -4337.5385 329585.6008 -4340.2215 -4337.5385 PRESSURE: 2860 -4468.99 -95.7552 -60.3582 -95.7552 -4513.17 19.1118 -60.3582 19.1118 -4054.46 GPRESSURE: 2860 -4464.33 -96.2552 -62.978 -95.9549 -4505.43 18.9581 -59.4057 16.2065 -4052.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2591.0642 3614.7481 5551.1968 9.6836 -90888.0700 2296.9402 0.0000 0.0000 0.0000 -76824.4371 0.0000 -76824.4371 -76824.4371 0.0000 -4345.5399 -4340.8149 329585.6008 -4345.5399 -4340.8149 LINE MINIMIZER BRACKET: DX 0.000524806 0.00104961 DU -0.752869 1.20454 DUDX -2291.61 -563.138 2895.68 PRESSURE: 2861 -4460.45 -96.6203 -60.1382 -96.6203 -4507.91 21.8592 -60.1382 21.8592 -4054.63 GPRESSURE: 2861 -4457.86 -96.8588 -63.2137 -97.4647 -4503.19 21.5021 -59.3393 19.6726 -4053.17 ENERGY: 2861 2589.0327 3617.3515 5551.2328 9.6242 -90888.2854 2295.3473 0.0000 0.0000 0.0000 -76825.6969 0.0000 -76825.6969 -76825.6969 0.0000 -4340.9956 -4338.0749 329585.6008 -4340.9956 -4338.0749 LINE MINIMIZER BRACKET: DX 0.000172754 0.000876857 DU -0.0552732 1.25981 DUDX -563.138 5.94113 2895.68 PRESSURE: 2862 -4460.28 -96.6323 -60.1373 -96.6323 -4507.82 21.9053 -60.1373 21.9053 -4054.64 GPRESSURE: 2862 -4457.73 -96.8662 -63.2217 -97.4899 -4503.14 21.5439 -59.3411 19.732 -4053.18 ENERGY: 2862 2589.0098 3617.4093 5551.2337 9.6232 -90888.2863 2295.3175 0.0000 0.0000 0.0000 -76825.6927 0.0000 -76825.6927 -76825.6927 0.0000 -4340.9127 -4338.0174 329585.6008 -4340.9127 -4338.0174 LINE MINIMIZER BRACKET: DX 1.72754e-05 0.000876857 DU -0.00422217 1.25981 DUDX -50.9595 5.94113 2895.68 PRESSURE: 2863 -4460.43 -96.6185 -60.1384 -96.6185 -4507.9 21.8637 -60.1384 21.8637 -4054.63 GPRESSURE: 2863 -4457.85 -96.8564 -63.2148 -97.4643 -4503.18 21.5061 -59.3398 19.6785 -4053.17 ENERGY: 2863 2589.0304 3617.3573 5551.2329 9.6241 -90888.2836 2295.3443 0.0000 0.0000 0.0000 -76825.6946 0.0000 -76825.6946 -76825.6946 0.0000 -4340.9851 -4338.0670 329585.6008 -4340.9851 -4338.0670 LINE MINIMIZER BRACKET: DX 1.72754e-06 0.000876857 DU -0.0022932 1.25981 DUDX 0.253819 5.94113 2895.68 PRESSURE: 2864 -4460.45 -96.6203 -60.1382 -96.6203 -4507.91 21.8592 -60.1382 21.8592 -4054.63 GPRESSURE: 2864 -4457.86 -96.8588 -63.2137 -97.4647 -4503.19 21.5021 -59.3393 19.6726 -4053.17 ENERGY: 2864 2589.0327 3617.3515 5551.2328 9.6242 -90888.2854 2295.3473 0.0000 0.0000 0.0000 -76825.6969 0.0000 -76825.6969 -76825.6969 0.0000 -4340.9956 -4338.0749 329585.6008 -4340.9956 -4338.0749 LINE MINIMIZER REDUCING GRADIENT FROM 3926.72 TO 3.92672 PRESSURE: 2865 -4456.06 -97.7823 -61.5003 -97.7823 -4504.13 21.9264 -61.5003 21.9264 -4053.73 GPRESSURE: 2865 -4453.77 -96.9744 -63.3617 -97.2524 -4499.19 22.3874 -60.0773 20.568 -4052.43 ENERGY: 2865 2588.1776 3615.4148 5551.1757 9.6062 -90887.3708 2295.6971 0.0000 0.0000 0.0000 -76827.2993 0.0000 -76827.2993 -76827.2993 0.0000 -4337.9748 -4335.1300 329585.6008 -4337.9748 -4335.1300 PRESSURE: 2866 -4451.93 -98.9136 -62.8838 -98.9136 -4500.68 22.0067 -62.8838 22.0067 -4053.22 GPRESSURE: 2866 -4449.63 -97.0616 -63.521 -97.014 -4495.18 23.2685 -60.8377 21.4571 -4051.76 ENERGY: 2866 2587.8868 3613.6782 5551.1271 9.6024 -90886.4368 2296.0980 0.0000 0.0000 0.0000 -76828.0442 0.0000 -76828.0442 -76828.0442 0.0000 -4335.2780 -4332.1923 329585.6008 -4335.2780 -4332.1923 PRESSURE: 2867 -4444.83 -101.188 -65.6251 -101.188 -4494.89 22.2343 -65.6251 22.2343 -4053.12 GPRESSURE: 2867 -4441.57 -97.2485 -63.8169 -96.5608 -4487.3 25.0486 -62.3201 23.2514 -4050.4 ENERGY: 2867 2588.9975 3610.8058 5551.0556 9.6383 -90884.5854 2297.0537 0.0000 0.0000 0.0000 -76827.0346 0.0000 -76827.0346 -76827.0346 0.0000 -4330.9439 -4326.4228 329585.6008 -4330.9439 -4326.4228 LINE MINIMIZER BRACKET: DX 0.000508968 0.00101794 DU -0.74487 1.00965 DUDX -2298.47 -669.45 2591.89 PRESSURE: 2868 -4450.36 -99.3547 -63.3989 -99.3547 -4499.41 22.0511 -63.3989 22.0511 -4053.08 GPRESSURE: 2868 -4447.97 -97.0802 -63.5431 -96.9043 -4493.6 23.6303 -61.0996 21.8221 -4051.46 ENERGY: 2868 2587.9290 3613.0350 5551.1100 9.6050 -90886.0542 2296.2740 0.0000 0.0000 0.0000 -76828.1012 0.0000 -76828.1012 -76828.1012 0.0000 -4334.2821 -4331.0087 329585.6008 -4334.2821 -4331.0087 LINE MINIMIZER BRACKET: DX 0.000205097 0.000812839 DU -0.056992 1.06664 DUDX -669.45 -12.7472 2591.89 PRESSURE: 2869 -4449.8 -99.5528 -63.6234 -99.5528 -4498.94 22.0635 -63.6234 22.0635 -4053.03 GPRESSURE: 2869 -4447.35 -97.1109 -63.5725 -96.8859 -4492.99 23.7687 -61.2225 21.9626 -4051.34 ENERGY: 2869 2587.9711 3612.7891 5551.1035 9.6067 -90885.9217 2296.3460 0.0000 0.0000 0.0000 -76828.1052 0.0000 -76828.1052 -76828.1052 0.0000 -4333.9253 -4330.5638 329585.6008 -4333.9253 -4330.5638 LINE MINIMIZER BRACKET: DX 8.12839e-05 0.000731555 DU -0.00397373 1.07061 DUDX -12.7472 247.531 2591.89 PRESSURE: 2870 -4450.02 -99.4743 -63.5298 -99.4743 -4499.12 22.0576 -63.5298 22.0576 -4053.04 GPRESSURE: 2870 -4447.59 -97.1019 -63.5596 -96.8978 -4493.23 23.7107 -61.1715 21.9026 -4051.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2587.9518 3612.8912 5551.1062 9.6059 -90885.9639 2296.3158 0.0000 0.0000 0.0000 -76828.0930 0.0000 -76828.0930 -76828.0930 0.0000 -4334.0578 -4330.7341 329585.6008 -4334.0578 -4330.7341 LINE MINIMIZER BRACKET: DX 3.3939e-05 0.000731555 DU -0.0121819 1.07061 DUDX 138.849 247.531 2591.89 PRESSURE: 2871 -4449.8 -99.5528 -63.6234 -99.5528 -4498.94 22.0635 -63.6234 22.0635 -4053.03 GPRESSURE: 2871 -4447.35 -97.1109 -63.5725 -96.8859 -4492.99 23.7687 -61.2225 21.9626 -4051.34 ENERGY: 2871 2587.9711 3612.7891 5551.1035 9.6067 -90885.9217 2296.3460 0.0000 0.0000 0.0000 -76828.1052 0.0000 -76828.1052 -76828.1052 0.0000 -4333.9253 -4330.5638 329585.6008 -4333.9253 -4330.5638 LINE MINIMIZER REDUCING GRADIENT FROM 4565.5 TO 4.5655 PRESSURE: 2872 -4454.07 -98.1744 -63.8084 -98.1744 -4500.35 23.1002 -63.8084 23.1002 -4051.86 GPRESSURE: 2872 -4448.54 -95.8186 -63.3597 -95.5296 -4492.26 24.4763 -61.3932 23.0762 -4047.97 ENERGY: 2872 2588.7604 3611.7301 5551.0473 9.6079 -90887.6091 2296.7905 0.0000 0.0000 0.0000 -76829.6729 0.0000 -76829.6729 -76829.6729 0.0000 -4335.4246 -4329.5925 329585.6008 -4335.4246 -4329.5925 PRESSURE: 2873 -4458.71 -96.7615 -63.9668 -96.7615 -4502.12 24.162 -63.9668 24.162 -4051.05 GPRESSURE: 2873 -4449.76 -94.4856 -63.1144 -94.1378 -4491.5 25.1842 -61.5336 24.1842 -4044.6 ENERGY: 2873 2590.2186 3610.8894 5550.9980 9.6222 -90889.2636 2297.2911 0.0000 0.0000 0.0000 -76830.2443 0.0000 -76830.2443 -76830.2443 0.0000 -4337.2913 -4328.6179 329585.6008 -4337.2913 -4328.6179 PRESSURE: 2874 -4469.28 -94.0863 -64.2007 -94.0863 -4507.11 26.3765 -64.2007 26.3765 -4050.79 GPRESSURE: 2874 -4452.41 -91.9496 -62.5157 -91.4905 -4490.28 26.6062 -61.7111 26.4092 -4038.09 ENERGY: 2874 2595.1468 3609.8630 5550.9201 9.6901 -90892.7012 2298.4628 0.0000 0.0000 0.0000 -76828.6185 0.0000 -76828.6185 -76828.6185 0.0000 -4342.3943 -4326.9282 329585.6008 -4342.3943 -4326.9282 LINE MINIMIZER BRACKET: DX 0.00044742 0.00089484 DU -0.57142 1.62578 DUDX -2442.4 -315.353 3953.84 PRESSURE: 2875 -4459.65 -96.4792 -64.0017 -96.4792 -4502.53 24.3762 -64.0017 24.3762 -4050.95 GPRESSURE: 2875 -4449.97 -94.2194 -63.0684 -93.8608 -4491.36 25.3234 -61.5633 24.4044 -4043.93 ENERGY: 2875 2590.5906 3610.7474 5550.9890 9.6266 -90889.5898 2297.3980 0.0000 0.0000 0.0000 -76830.2381 0.0000 -76830.2381 -76830.2381 0.0000 -4337.7079 -4328.4223 329585.6008 -4337.7079 -4328.4223 LINE MINIMIZER BRACKET: DX 0.00044742 8.9484e-05 DU -0.57142 0.0061536 DUDX -2442.4 -315.353 110.441 PRESSURE: 2876 -4459.08 -96.654 -63.9771 -96.654 -4502.28 24.2459 -63.9771 24.2459 -4051 GPRESSURE: 2876 -4449.84 -94.3844 -63.0927 -94.0324 -4491.45 25.2377 -61.5411 24.27 -4044.32 ENERGY: 2876 2590.3680 3610.8301 5550.9943 9.6240 -90889.3941 2297.3347 0.0000 0.0000 0.0000 -76830.2431 0.0000 -76830.2431 -76830.2431 0.0000 -4337.4564 -4328.5334 329585.6008 -4337.4564 -4328.5334 LINE MINIMIZER BRACKET: DX 0.00044742 3.6732e-05 DU -0.57142 0.00123183 DUDX -2442.4 -315.353 -140.592 PRESSURE: 2877 -4458.71 -96.7615 -63.9668 -96.7615 -4502.12 24.162 -63.9668 24.162 -4051.05 GPRESSURE: 2877 -4449.76 -94.4856 -63.1144 -94.1378 -4491.5 25.1842 -61.5336 24.1842 -4044.6 ENERGY: 2877 2590.2186 3610.8894 5550.9980 9.6222 -90889.2636 2297.2911 0.0000 0.0000 0.0000 -76830.2443 0.0000 -76830.2443 -76830.2443 0.0000 -4337.2913 -4328.6179 329585.6008 -4337.2913 -4328.6179 LINE MINIMIZER REDUCING GRADIENT FROM 4320.31 TO 4.32031 PRESSURE: 2878 -4461.21 -96.2383 -62.9377 -96.2383 -4506.13 26.076 -62.9377 26.076 -4053.05 GPRESSURE: 2878 -4450.23 -95.1882 -62.534 -94.5628 -4494.07 26.2121 -60.8306 25.2701 -4044.17 ENERGY: 2878 2591.3868 3611.0748 5550.9601 9.6070 -90892.6767 2297.8063 0.0000 0.0000 0.0000 -76831.8416 0.0000 -76831.8416 -76831.8416 0.0000 -4340.1285 -4329.4916 329585.6008 -4340.1285 -4329.4916 PRESSURE: 2879 -4464.07 -95.6789 -61.9299 -95.6789 -4510.65 28.0276 -61.9299 28.0276 -4055.44 GPRESSURE: 2879 -4450.77 -95.8604 -61.9677 -94.9548 -4496.8 27.2649 -60.1475 26.3738 -4043.82 ENERGY: 2879 2593.1913 3611.4822 5550.9302 9.6003 -90896.1410 2298.3676 0.0000 0.0000 0.0000 -76832.5694 0.0000 -76832.5694 -76832.5694 0.0000 -4343.3877 -4330.4628 329585.6008 -4343.3877 -4330.4628 PRESSURE: 2880 -4470.9 -94.5913 -59.8273 -94.5913 -4520.76 31.8681 -59.8273 31.8681 -4061.28 GPRESSURE: 2880 -4452.02 -97.2482 -60.7466 -95.7978 -4502.3 29.2486 -58.6902 28.4703 -4043.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2598.7109 3612.9625 5550.8945 9.6124 -90903.0609 2299.6301 0.0000 0.0000 0.0000 -76831.2505 0.0000 -76831.2505 -76831.2505 0.0000 -4350.9813 -4332.5097 329585.6008 -4350.9813 -4332.5097 LINE MINIMIZER BRACKET: DX 0.000480264 0.000960529 DU -0.727751 1.31889 DUDX -2423.68 -525.47 3278.25 PRESSURE: 2881 -4464.92 -95.5187 -61.6306 -95.5187 -4511.92 28.5655 -61.6306 28.5655 -4056.18 GPRESSURE: 2881 -4450.92 -96.0424 -61.7918 -95.0602 -4497.52 27.5501 -59.9356 26.6735 -4043.73 ENERGY: 2881 2593.8032 3611.6341 5550.9234 9.6000 -90897.0870 2298.5311 0.0000 0.0000 0.0000 -76832.5951 0.0000 -76832.5951 -76832.5951 0.0000 -4344.3386 -4330.7235 329585.6008 -4344.3386 -4330.7235 LINE MINIMIZER BRACKET: DX 0.000132924 0.000827605 DU -0.0257504 1.34464 DUDX -525.47 0.355674 3278.25 LINE MINIMIZER REDUCING GRADIENT FROM 3957.73 TO 3.95773 PRESSURE: 2882 -4457.49 -94.8715 -61.6247 -94.8715 -4505.89 28.0979 -61.6247 28.0979 -4053.98 GPRESSURE: 2882 -4447.09 -95.2149 -62.023 -93.7132 -4494.35 27.8497 -59.9428 27.4577 -4044 ENERGY: 2882 2592.5673 3612.7209 5550.8846 9.5665 -90898.5020 2298.5872 0.0000 0.0000 0.0000 -76834.1754 0.0000 -76834.1754 -76834.1754 0.0000 -4339.1197 -4328.4791 329585.6008 -4339.1197 -4328.4791 PRESSURE: 2883 -4450.34 -94.2523 -61.6014 -94.2523 -4500.15 27.619 -61.6014 27.619 -4052.09 GPRESSURE: 2883 -4443.25 -94.4034 -62.2287 -92.3855 -4491.17 28.1188 -59.9348 28.2066 -4044.3 ENERGY: 2883 2591.6993 3613.9786 5550.8539 9.5433 -90899.9065 2298.6832 0.0000 0.0000 0.0000 -76835.1482 0.0000 -76835.1482 -76835.1482 0.0000 -4334.1933 -4326.2389 329585.6008 -4334.1933 -4326.2389 PRESSURE: 2884 -4437.01 -92.9533 -61.5822 -92.9533 -4489.74 26.8816 -61.5822 26.8816 -4049.11 GPRESSURE: 2884 -4435.72 -92.6858 -62.6639 -89.6434 -4484.91 28.8108 -59.9409 29.8375 -4044.87 ENERGY: 2884 2591.0666 3617.0065 5550.8172 9.5277 -90902.7440 2298.9959 0.0000 0.0000 0.0000 -76835.3300 0.0000 -76835.3300 -76835.3300 0.0000 -4325.2874 -4321.8338 329585.6008 -4325.2874 -4321.8338 PRESSURE: 2885 -4413.94 -90.4094 -61.5146 -90.4094 -4472.94 25.6127 -61.5146 25.6127 -4046.98 GPRESSURE: 2885 -4420.86 -89.1478 -63.4842 -84.0999 -4472.67 30.0983 -59.9281 32.9732 -4046.54 ENERGY: 2885 2594.2229 3625.1146 5550.8419 9.6196 -90908.5574 2300.1181 0.0000 0.0000 0.0000 -76828.6402 0.0000 -76828.6402 -76828.6402 0.0000 -4311.2884 -4313.3581 329585.6008 -4311.2884 -4313.3581 LINE MINIMIZER BRACKET: DX 0.000937589 0.00187518 DU -0.181798 6.68981 DUDX -1442.81 1077.85 6150.6 PRESSURE: 2886 -4442.48 -93.4819 -61.5813 -93.4819 -4494.02 27.1547 -61.5813 27.1547 -4050.24 GPRESSURE: 2886 -4438.87 -93.3993 -62.4713 -90.7884 -4487.58 28.4888 -59.9319 29.1197 -4044.64 ENERGY: 2886 2591.1551 3615.6399 5550.8287 9.5293 -90901.5421 2298.8436 0.0000 0.0000 0.0000 -76835.5456 0.0000 -76835.5456 -76835.5456 0.0000 -4328.9135 -4323.6948 329585.6008 -4328.9135 -4323.6948 LINE MINIMIZER BRACKET: DX 0.00054027 0.000397319 DU -0.397342 0.215544 DUDX -1442.81 8.73731 1077.85 PRESSURE: 2887 -4443.28 -93.5615 -61.5935 -93.5615 -4494.62 27.2126 -61.5935 27.2126 -4050.43 GPRESSURE: 2887 -4439.34 -93.5027 -62.4576 -90.9505 -4487.94 28.4657 -59.9416 29.0415 -4044.62 ENERGY: 2887 2591.1875 3615.4635 5550.8308 9.5301 -90901.3956 2298.8251 0.0000 0.0000 0.0000 -76835.5586 0.0000 -76835.5586 -76835.5586 0.0000 -4329.4433 -4323.9679 329585.6008 -4329.4433 -4323.9679 LINE MINIMIZER BRACKET: DX 0.000486243 5.4027e-05 DU -0.410374 0.0130314 DUDX -1442.81 -136.529 8.73731 PRESSURE: 2888 -4443.12 -93.5436 -61.5933 -93.5436 -4494.51 27.1935 -61.5933 27.1935 -4050.4 GPRESSURE: 2888 -4439.24 -93.4805 -62.4619 -90.9182 -4487.87 28.461 -59.9421 29.0475 -4044.63 ENERGY: 2888 2591.1813 3615.4952 5550.8304 9.5299 -90901.4179 2298.8284 0.0000 0.0000 0.0000 -76835.5526 0.0000 -76835.5526 -76835.5526 0.0000 -4329.3422 -4323.9136 329585.6008 -4329.3422 -4323.9136 LINE MINIMIZER BRACKET: DX 0.000486243 9.76391e-06 DU -0.410374 0.00601084 DUDX -1442.81 -136.529 -110.289 PRESSURE: 2889 -4443.28 -93.5615 -61.5935 -93.5615 -4494.62 27.2126 -61.5935 27.2126 -4050.43 GPRESSURE: 2889 -4439.34 -93.5027 -62.4576 -90.9505 -4487.94 28.4657 -59.9416 29.0415 -4044.62 ENERGY: 2889 2591.1875 3615.4635 5550.8308 9.5301 -90901.3956 2298.8251 0.0000 0.0000 0.0000 -76835.5586 0.0000 -76835.5586 -76835.5586 0.0000 -4329.4433 -4323.9679 329585.6008 -4329.4433 -4323.9679 LINE MINIMIZER REDUCING GRADIENT FROM 4053.66 TO 4.05366 PRESSURE: 2890 -4438.18 -95.157 -59.0459 -95.157 -4484.16 25.7661 -59.0459 25.7661 -4035.54 GPRESSURE: 2890 -4446.64 -94.3267 -60.3434 -91.3679 -4489.25 27.1824 -57.5451 28.4544 -4040.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2587.3983 3617.9296 5550.6583 9.5335 -90903.4529 2299.9485 0.0000 0.0000 0.0000 -76837.9847 0.0000 -76837.9847 -76837.9847 0.0000 -4319.2937 -4325.5202 329585.6008 -4319.2937 -4325.5202 PRESSURE: 2891 -4434.37 -96.6435 -56.4272 -96.6435 -4475.12 24.3214 -56.4272 24.3214 -4021.94 GPRESSURE: 2891 -4454.12 -95.0247 -58.1623 -91.6744 -4490.74 25.8329 -55.0945 27.7956 -4036.91 ENERGY: 2891 2585.3189 3621.0630 5550.5170 9.5718 -90905.6008 2301.2109 0.0000 0.0000 0.0000 -76837.9192 0.0000 -76837.9192 -76837.9192 0.0000 -4310.4777 -4327.2581 329585.6008 -4310.4777 -4327.2581 LINE MINIMIZER BRACKET: DX 0.000915637 0.000915637 DU -2.4261 0.0655724 DUDX -4053.66 -1265.03 1532.01 PRESSURE: 2892 -4436.24 -95.8706 -57.8302 -95.8706 -4479.71 25.0842 -57.8302 25.0842 -4028.97 GPRESSURE: 2892 -4450.19 -94.6662 -59.3332 -91.5261 -4489.93 26.552 -56.4039 28.1534 -4038.89 ENERGY: 2892 2586.2010 3619.3291 5550.5876 9.5473 -90904.4732 2300.5283 0.0000 0.0000 0.0000 -76838.2798 0.0000 -76838.2798 -76838.2798 0.0000 -4314.9735 -4326.3366 329585.6008 -4314.9735 -4326.3366 LINE MINIMIZER BRACKET: DX 0.00043329 0.000482348 DU -0.295117 0.360689 DUDX -1265.03 57.2764 1532.01 PRESSURE: 2893 -4436.43 -95.7986 -57.9415 -95.7986 -4480.12 25.1666 -57.9415 25.1666 -4029.6 GPRESSURE: 2893 -4449.83 -94.6311 -59.4245 -91.5095 -4489.84 26.6294 -56.5083 28.1978 -4039.06 ENERGY: 2893 2586.3035 3619.1825 5550.5943 9.5455 -90904.3615 2300.4689 0.0000 0.0000 0.0000 -76838.2667 0.0000 -76838.2667 -76838.2667 0.0000 -4315.3819 -4326.2430 329585.6008 -4315.3819 -4326.2430 LINE MINIMIZER BRACKET: DX 4.3329e-05 0.000482348 DU -0.0131012 0.360689 DUDX -75.0086 57.2764 1532.01 PRESSURE: 2894 -4436.26 -95.861 -57.8445 -95.861 -4479.74 25.0908 -57.8445 25.0908 -4029.04 GPRESSURE: 2894 -4450.15 -94.6599 -59.3456 -91.5219 -4489.91 26.5583 -56.4175 28.1562 -4038.91 ENERGY: 2894 2586.2111 3619.3144 5550.5882 9.5471 -90904.4598 2300.5224 0.0000 0.0000 0.0000 -76838.2766 0.0000 -76838.2766 -76838.2766 0.0000 -4315.0117 -4326.3247 329585.6008 -4315.0117 -4326.3247 LINE MINIMIZER BRACKET: DX 4.3329e-06 0.000482348 DU -0.00328248 0.360689 DUDX 44.043 57.2764 1532.01 PRESSURE: 2895 -4436.24 -95.8706 -57.8302 -95.8706 -4479.71 25.0842 -57.8302 25.0842 -4028.97 GPRESSURE: 2895 -4450.19 -94.6662 -59.3332 -91.5261 -4489.93 26.552 -56.4039 28.1534 -4038.89 ENERGY: 2895 2586.2010 3619.3291 5550.5876 9.5473 -90904.4732 2300.5283 0.0000 0.0000 0.0000 -76838.2799 0.0000 -76838.2799 -76838.2799 0.0000 -4314.9735 -4326.3366 329585.6008 -4314.9735 -4326.3366 LINE MINIMIZER REDUCING GRADIENT FROM 4704.54 TO 4.70454 PRESSURE: 2896 -4433.17 -95.3075 -58.9624 -95.3075 -4483.23 26.073 -58.9624 26.073 -4031.73 GPRESSURE: 2896 -4448.47 -95.0476 -60.7429 -91.771 -4494.47 26.5307 -57.7669 28.489 -4041.96 ENERGY: 2896 2585.5248 3620.6175 5550.5124 9.5694 -90907.3891 2301.4142 0.0000 0.0000 0.0000 -76839.7509 0.0000 -76839.7509 -76839.7509 0.0000 -4316.0436 -4328.2999 329585.6008 -4316.0436 -4328.2999 PRESSURE: 2897 -4430.45 -94.6784 -60.176 -94.6784 -4487.13 27.1327 -60.176 27.1327 -4034.98 GPRESSURE: 2897 -4446.78 -95.3545 -62.2273 -91.95 -4499.03 26.5618 -59.2052 28.8682 -4045.2 ENERGY: 2897 2585.4963 3622.1172 5550.4465 9.6020 -90910.3190 2302.3402 0.0000 0.0000 0.0000 -76840.3168 0.0000 -76840.3168 -76840.3168 0.0000 -4317.5187 -4330.3372 329585.6008 -4317.5187 -4330.3372 PRESSURE: 2898 -4426.08 -93.6015 -62.5107 -93.6015 -4496.29 29.2984 -62.5107 29.2984 -4042.54 GPRESSURE: 2898 -4443.57 -96.1206 -65.0746 -92.4612 -4508.42 26.6 -61.9669 29.5866 -4051.76 ENERGY: 2898 2587.3858 3625.7511 5550.3431 9.6986 -90916.1794 2304.3155 0.0000 0.0000 0.0000 -76838.6852 0.0000 -76838.6852 -76838.6852 0.0000 -4321.6341 -4334.5839 329585.6008 -4321.6341 -4334.5839 LINE MINIMIZER BRACKET: DX 0.000406591 0.000813182 DU -0.565883 1.63156 DUDX -2463.52 -218.097 4287.05 PRESSURE: 2899 -4429.98 -94.5673 -60.4205 -94.5673 -4487.96 27.3267 -60.4205 27.3267 -4035.68 GPRESSURE: 2899 -4446.49 -95.4302 -62.5258 -91.9981 -4499.95 26.5478 -59.4938 28.9233 -4045.85 ENERGY: 2899 2585.5683 3622.4425 5550.4345 9.6097 -90910.9156 2302.5303 0.0000 0.0000 0.0000 -76840.3301 0.0000 -76840.3301 -76840.3301 0.0000 -4317.8728 -4330.7636 329585.6008 -4317.8728 -4330.7636 LINE MINIMIZER BRACKET: DX 8.13182e-05 0.000731864 DU -0.0133653 1.64492 DUDX -218.097 231.38 4287.05 PRESSURE: 2900 -4430.11 -94.6011 -60.351 -94.6011 -4487.74 27.2778 -60.351 27.2778 -4035.48 GPRESSURE: 2900 -4446.57 -95.4095 -62.4402 -91.9851 -4499.7 26.5601 -59.4124 28.9143 -4045.67 TIMING: 2900 CPU: 419.519, 0.140313/step Wall: 419.519, 0.140313/step, 0.0428733 hours remaining, 2578.550781 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 2585.5446 3622.3466 5550.4380 9.6074 -90910.7502 2302.4746 0.0000 0.0000 0.0000 -76840.3391 0.0000 -76840.3391 -76840.3391 0.0000 -4317.7783 -4330.6492 329585.6008 -4317.7783 -4330.6492 LINE MINIMIZER BRACKET: DX 5.75457e-05 2.37726e-05 DU -0.0222985 0.00893325 DUDX -218.097 99.9613 231.38 PRESSURE: 2901 -4430.14 -94.6071 -60.3339 -94.6071 -4487.68 27.2614 -60.3339 27.2614 -4035.44 GPRESSURE: 2901 -4446.59 -95.4017 -62.4195 -91.9793 -4499.63 26.559 -59.3921 28.9081 -4045.63 ENERGY: 2901 2585.5390 3622.3229 5550.4389 9.6069 -90910.7072 2302.4608 0.0000 0.0000 0.0000 -76840.3389 0.0000 -76840.3389 -76840.3389 0.0000 -4317.7528 -4330.6185 329585.6008 -4317.7528 -4330.6185 LINE MINIMIZER BRACKET: DX 5.90039e-06 2.37726e-05 DU -0.000206467 0.00893325 DUDX 67.3318 99.9613 231.38 PRESSURE: 2902 -4430.11 -94.6011 -60.351 -94.6011 -4487.74 27.2778 -60.351 27.2778 -4035.48 GPRESSURE: 2902 -4446.57 -95.4095 -62.4402 -91.9851 -4499.7 26.5601 -59.4124 28.9143 -4045.67 ENERGY: 2902 2585.5446 3622.3466 5550.4380 9.6074 -90910.7502 2302.4746 0.0000 0.0000 0.0000 -76840.3391 0.0000 -76840.3391 -76840.3391 0.0000 -4317.7783 -4330.6492 329585.6008 -4317.7783 -4330.6492 LINE MINIMIZER REDUCING GRADIENT FROM 4131.64 TO 4.13164 PRESSURE: 2903 -4436.3 -93.9682 -60.3069 -93.9682 -4492.2 26.6006 -60.3069 26.6006 -4038.99 GPRESSURE: 2903 -4448.69 -95.8165 -62.0926 -92.2573 -4499.43 25.1684 -59.0962 28.0135 -4045.05 ENERGY: 2903 2586.1743 3623.2704 5550.4043 9.6026 -90914.1025 2302.9146 0.0000 0.0000 0.0000 -76841.7362 0.0000 -76841.7362 -76841.7362 0.0000 -4322.4943 -4331.0594 329585.6008 -4322.4943 -4331.0594 PRESSURE: 2904 -4442.83 -93.3217 -60.2501 -93.3217 -4496.98 25.9514 -60.2501 25.9514 -4042.91 GPRESSURE: 2904 -4450.85 -96.2093 -61.7365 -92.52 -4499.15 23.7884 -58.7728 27.1167 -4044.57 ENERGY: 2904 2587.2863 3624.3601 5550.3809 9.6089 -90917.4756 2303.3868 0.0000 0.0000 0.0000 -76842.4526 0.0000 -76842.4526 -76842.4526 0.0000 -4327.5720 -4331.5232 329585.6008 -4327.5720 -4331.5232 PRESSURE: 2905 -4457.03 -92.0814 -60.0863 -92.0814 -4507.93 24.6573 -60.0863 24.6573 -4051.63 GPRESSURE: 2905 -4455.42 -97.0625 -60.9864 -93.1063 -4499.02 20.9666 -58.0955 25.2656 -4043.57 ENERGY: 2905 2590.9596 3627.0366 5550.3642 9.6548 -90924.3275 2304.4296 0.0000 0.0000 0.0000 -76841.8827 0.0000 -76841.8827 -76841.8827 0.0000 -4338.8633 -4332.6696 329585.6008 -4338.8633 -4332.6696 LINE MINIMIZER BRACKET: DX 0.000426962 0.000853924 DU -0.716336 0.56989 DUDX -2501.04 -868.265 2406.86 PRESSURE: 2906 -4446.71 -92.9484 -60.1722 -92.9484 -4499.91 25.589 -60.1722 25.589 -4045.28 GPRESSURE: 2906 -4452.13 -96.4263 -61.4915 -92.66 -4499.09 23.002 -58.5475 26.6071 -4044.31 ENERGY: 2906 2588.1287 3625.0496 5550.3721 9.6174 -90919.4190 2303.6682 0.0000 0.0000 0.0000 -76842.5830 0.0000 -76842.5830 -76842.5830 0.0000 -4330.6347 -4331.8418 329585.6008 -4330.6347 -4331.8418 LINE MINIMIZER BRACKET: DX 0.000241408 0.000612516 DU -0.13044 0.70033 DUDX -868.265 56.3818 2406.86 PRESSURE: 2907 -4446.32 -92.9867 -60.1841 -92.9867 -4499.61 25.6165 -60.1841 25.6165 -4045.05 GPRESSURE: 2907 -4452 -96.4055 -61.5203 -92.6471 -4499.09 23.0726 -58.5735 26.6488 -4044.35 ENERGY: 2907 2588.0375 3624.9782 5550.3728 9.6163 -90919.2255 2303.6396 0.0000 0.0000 0.0000 -76842.5810 0.0000 -76842.5810 -76842.5810 0.0000 -4330.3246 -4331.8103 329585.6008 -4330.3246 -4331.8103 LINE MINIMIZER BRACKET: DX 2.41408e-05 0.000612516 DU -0.00202666 0.70033 DUDX -36.148 56.3818 2406.86 PRESSURE: 2908 -4446.63 -92.9565 -60.1706 -92.9565 -4499.85 25.5961 -60.1706 25.5961 -4045.23 GPRESSURE: 2908 -4452.1 -96.4225 -61.4934 -92.6576 -4499.09 23.0177 -58.5489 26.617 -4044.31 ENERGY: 2908 2588.1103 3625.0352 5550.3722 9.6171 -90919.3794 2303.6625 0.0000 0.0000 0.0000 -76842.5821 0.0000 -76842.5821 -76842.5821 0.0000 -4330.5715 -4331.8345 329585.6008 -4330.5715 -4331.8345 LINE MINIMIZER BRACKET: DX 4.84952e-06 0.000612516 DU -0.000947482 0.70033 DUDX 37.7989 56.3818 2406.86 PRESSURE: 2909 -4446.71 -92.9484 -60.1722 -92.9484 -4499.91 25.589 -60.1722 25.589 -4045.28 GPRESSURE: 2909 -4452.13 -96.4263 -61.4915 -92.66 -4499.09 23.002 -58.5475 26.6071 -4044.31 ENERGY: 2909 2588.1287 3625.0496 5550.3721 9.6174 -90919.4190 2303.6682 0.0000 0.0000 0.0000 -76842.5830 0.0000 -76842.5830 -76842.5830 0.0000 -4330.6347 -4331.8418 329585.6008 -4330.6347 -4331.8418 LINE MINIMIZER REDUCING GRADIENT FROM 3762.37 TO 3.76237 PRESSURE: 2910 -4445.38 -94.3681 -61.1572 -94.3681 -4500.38 25.3484 -61.1572 25.3484 -4043.97 GPRESSURE: 2910 -4450.14 -96.8932 -61.3212 -93.4447 -4498.65 23.3397 -58.6151 26.4954 -4042.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2587.8744 3624.0782 5550.3579 9.5603 -90919.8527 2303.9946 0.0000 0.0000 0.0000 -76843.9873 0.0000 -76843.9873 -76843.9873 0.0000 -4329.9122 -4330.4196 329585.6008 -4329.9122 -4330.4196 PRESSURE: 2911 -4444.22 -95.796 -62.1741 -95.796 -4501.16 25.1686 -62.1741 25.1686 -4042.93 GPRESSURE: 2911 -4448.07 -97.3691 -61.1816 -94.2434 -4498.22 23.7301 -58.7148 26.4333 -4040.63 ENERGY: 2911 2587.9977 3623.2303 5550.3488 9.5110 -90920.2496 2304.3463 0.0000 0.0000 0.0000 -76844.8155 0.0000 -76844.8155 -76844.8155 0.0000 -4329.4357 -4328.9739 329585.6008 -4329.4357 -4328.9739 PRESSURE: 2912 -4442.89 -98.6799 -64.1776 -98.6799 -4503.65 24.8031 -64.1776 24.8031 -4041.66 GPRESSURE: 2912 -4444.17 -98.3495 -60.8554 -95.8786 -4497.43 24.4667 -58.8919 26.252 -4036.98 ENERGY: 2912 2589.3774 3621.9056 5550.3457 9.4360 -90921.0838 2305.1273 0.0000 0.0000 0.0000 -76844.8919 0.0000 -76844.8919 -76844.8919 0.0000 -4329.3972 -4326.1949 329585.6008 -4329.3972 -4326.1949 PRESSURE: 2913 -4443.64 -104.406 -68.0337 -104.406 -4512.38 24.2472 -68.0337 24.2472 -4042.46 GPRESSURE: 2913 -4436.81 -100.278 -60.0448 -99.1311 -4496.1 25.9749 -59.0971 25.8813 -4029.83 ENERGY: 2913 2596.6838 3620.7406 5550.3999 9.3800 -90922.7900 2307.0100 0.0000 0.0000 0.0000 -76838.5758 0.0000 -76838.5758 -76838.5758 0.0000 -4332.8278 -4320.9147 329585.6008 -4332.8278 -4320.9147 LINE MINIMIZER BRACKET: DX 0.000873824 0.00174765 DU -0.0764609 6.31619 DUDX -1312.62 1143.56 6089.16 PRESSURE: 2914 -4443.35 -97.3424 -63.2746 -97.3424 -4502.37 24.9371 -63.2746 24.9371 -4042.14 GPRESSURE: 2914 -4445.95 -97.8976 -61.0374 -95.1198 -4497.82 24.0957 -58.8374 26.3089 -4038.7 ENERGY: 2914 2588.5485 3622.4594 5550.3446 9.4669 -90920.7063 2304.7516 0.0000 0.0000 0.0000 -76845.1353 0.0000 -76845.1353 -76845.1353 0.0000 -4329.2829 -4327.4873 329585.6008 -4329.2829 -4327.4873 LINE MINIMIZER BRACKET: DX 0.000467967 0.000405857 DU -0.319833 0.243372 DUDX -1312.62 1.65865 1143.56 LINE MINIMIZER REDUCING GRADIENT FROM 4717.87 TO 4.71787 PRESSURE: 2915 -4436.6 -95.6661 -65.1626 -95.6661 -4499.95 26.0364 -65.1626 26.0364 -4041.82 GPRESSURE: 2915 -4440.41 -95.6792 -63.4433 -94.5876 -4499.38 25.9054 -60.9764 26.6203 -4042.3 ENERGY: 2915 2587.7103 3618.5851 5550.3284 9.4141 -90918.5974 2305.2380 0.0000 0.0000 0.0000 -76847.3214 0.0000 -76847.3214 -76847.3214 0.0000 -4326.1224 -4327.3651 329585.6008 -4326.1224 -4327.3651 PRESSURE: 2916 -4431.36 -94.0798 -67.0339 -94.0798 -4498.99 27.2526 -67.0339 27.2526 -4043 GPRESSURE: 2916 -4435.12 -93.5569 -65.8104 -94.1458 -4501.09 27.7008 -63.086 26.8953 -4046.18 ENERGY: 2916 2588.8403 3615.4233 5550.3424 9.3978 -90916.5246 2305.8498 0.0000 0.0000 0.0000 -76846.6709 0.0000 -76846.6709 -76846.6709 0.0000 -4324.4505 -4327.4634 329585.6008 -4324.4505 -4327.4634 LINE MINIMIZER BRACKET: DX 0.000768192 0.000768192 DU -2.18609 0.650474 DUDX -4717.87 -1008.87 2711.99 PRESSURE: 2917 -4435.03 -95.2333 -65.6833 -95.2333 -4499.53 26.3328 -65.6833 26.3328 -4041.99 GPRESSURE: 2917 -4438.96 -95.1012 -64.103 -94.4669 -4499.81 26.3729 -61.5652 26.6759 -4043.33 ENERGY: 2917 2587.8226 3617.6550 5550.3292 9.4060 -90918.0266 2305.3917 0.0000 0.0000 0.0000 -76847.4219 0.0000 -76847.4219 -76847.4219 0.0000 -4325.5164 -4327.3656 329585.6008 -4325.5164 -4327.3656 LINE MINIMIZER BRACKET: DX 0.000208826 0.000559366 DU -0.100542 0.751015 DUDX -1008.87 1.25812 2711.99 LINE MINIMIZER REDUCING GRADIENT FROM 4485.32 TO 4.48532 PRESSURE: 2918 -4437.75 -95.1061 -63.5525 -95.1061 -4498.04 26.9824 -63.5525 26.9824 -4038.87 GPRESSURE: 2918 -4439.74 -95.5815 -63.3498 -95.7809 -4497.97 26.5581 -60.2087 26.7137 -4040.93 ENERGY: 2918 2588.3554 3615.9171 5550.2877 9.4085 -90918.2190 2305.4014 0.0000 0.0000 0.0000 -76848.8490 0.0000 -76848.8490 -76848.8490 0.0000 -4324.8871 -4326.2161 329585.6008 -4324.8871 -4326.2161 PRESSURE: 2919 -4440.72 -94.9242 -61.4196 -94.9242 -4496.94 27.6415 -61.4196 27.6415 -4036.16 GPRESSURE: 2919 -4440.48 -96.0109 -62.5971 -97.0486 -4496.19 26.7331 -58.8475 26.7369 -4038.63 ENERGY: 2919 2589.3533 3614.3420 5550.2540 9.4174 -90918.4136 2305.4397 0.0000 0.0000 0.0000 -76849.6073 0.0000 -76849.6073 -76849.6073 0.0000 -4324.6085 -4325.0986 329585.6008 -4324.6085 -4325.0986 PRESSURE: 2920 -4447.7 -94.5797 -57.2205 -94.5797 -4495.97 29.0568 -57.2205 29.0568 -4031.79 GPRESSURE: 2920 -4442.09 -96.9057 -61.1506 -99.6365 -4492.81 27.1102 -56.1899 26.8036 -4034.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2592.7461 3611.6804 5550.2102 9.4547 -90918.8537 2305.6039 0.0000 0.0000 0.0000 -76849.1583 0.0000 -76849.1583 -76849.1583 0.0000 -4325.1530 -4323.0165 329585.6008 -4325.1530 -4323.0165 LINE MINIMIZER BRACKET: DX 0.000390028 0.000780056 DU -0.758355 0.449004 DUDX -2780.43 -1073.62 2348.89 PRESSURE: 2921 -4442.83 -94.8084 -60.0506 -94.8084 -4496.42 28.0861 -60.0506 28.0861 -4034.58 GPRESSURE: 2921 -4440.97 -96.2962 -62.1248 -97.8822 -4495.04 26.8485 -57.9779 26.7538 -4037.15 ENERGY: 2921 2590.2530 3613.4041 5550.2363 9.4267 -90918.5393 2305.4802 0.0000 0.0000 0.0000 -76849.7390 0.0000 -76849.7390 -76849.7390 0.0000 -4324.6126 -4324.3870 329585.6008 -4324.6126 -4324.3870 LINE MINIMIZER BRACKET: DX 0.000253902 0.000526153 DU -0.131628 0.580633 DUDX -1073.62 38.8855 2348.89 PRESSURE: 2922 -4442.62 -94.8184 -60.1893 -94.8184 -4496.47 28.0452 -60.1893 28.0452 -4034.72 GPRESSURE: 2922 -4440.92 -96.2651 -62.1732 -97.7971 -4495.15 26.8414 -58.0668 26.7564 -4037.29 ENERGY: 2922 2590.1542 3613.4948 5550.2379 9.4256 -90918.5247 2305.4755 0.0000 0.0000 0.0000 -76849.7366 0.0000 -76849.7366 -76849.7366 0.0000 -4324.6032 -4324.4547 329585.6008 -4324.6032 -4324.4547 LINE MINIMIZER BRACKET: DX 2.53902e-05 0.000526153 DU -0.00237815 0.580633 DUDX -72.4205 38.8855 2348.89 PRESSURE: 2923 -4442.8 -94.8051 -60.0757 -94.8051 -4496.43 28.0813 -60.0757 28.0813 -4034.6 GPRESSURE: 2923 -4440.97 -96.2873 -62.1368 -97.865 -4495.05 26.8489 -57.9958 26.7553 -4037.17 ENERGY: 2923 2590.2384 3613.4174 5550.2366 9.4265 -90918.5381 2305.4795 0.0000 0.0000 0.0000 -76849.7397 0.0000 -76849.7397 -76849.7397 0.0000 -4324.6122 -4324.3981 329585.6008 -4324.6122 -4324.3981 LINE MINIMIZER BRACKET: DX 2.16659e-05 3.72432e-06 DU -0.00314746 0.000769313 DUDX -72.4205 22.5425 38.8855 PRESSURE: 2924 -4442.79 -94.8101 -60.0851 -94.8101 -4496.43 28.0765 -60.0851 28.0765 -4034.62 GPRESSURE: 2924 -4440.97 -96.2885 -62.1385 -97.8618 -4495.06 26.8469 -58.001 26.754 -4037.19 ENERGY: 2924 2590.2299 3613.4251 5550.2367 9.4264 -90918.5383 2305.4791 0.0000 0.0000 0.0000 -76849.7411 0.0000 -76849.7411 -76849.7411 0.0000 -4324.6132 -4324.4055 329585.6008 -4324.6132 -4324.4055 LINE MINIMIZER BRACKET: DX 1.94993e-05 2.16659e-06 DU -0.00452051 0.00137305 DUDX -72.4205 13.0524 22.5425 PRESSURE: 2925 -4442.77 -94.812 -60.0954 -94.812 -4496.44 28.0737 -60.0954 28.0737 -4034.63 GPRESSURE: 2925 -4440.96 -96.2871 -62.1419 -97.8564 -4495.07 26.8466 -58.0073 26.7548 -4037.2 ENERGY: 2925 2590.2223 3613.4320 5550.2368 9.4264 -90918.5377 2305.4787 0.0000 0.0000 0.0000 -76849.7415 0.0000 -76849.7415 -76849.7415 0.0000 -4324.6130 -4324.4112 329585.6008 -4324.6130 -4324.4112 LINE MINIMIZER BRACKET: DX 1.75494e-05 1.94993e-06 DU -0.00489594 0.000375423 DUDX -72.4205 4.51023 13.0524 PRESSURE: 2926 -4442.76 -94.8097 -60.1064 -94.8097 -4496.44 28.0729 -60.1064 28.0729 -4034.64 GPRESSURE: 2926 -4440.96 -96.2822 -62.1464 -97.8476 -4495.08 26.8478 -58.0148 26.7568 -4037.21 ENERGY: 2926 2590.2154 3613.4383 5550.2369 9.4263 -90918.5382 2305.4784 0.0000 0.0000 0.0000 -76849.7428 0.0000 -76849.7428 -76849.7428 0.0000 -4324.6142 -4324.4176 329585.6008 -4324.6142 -4324.4176 LINE MINIMIZER BRACKET: DX 1.57945e-05 1.75494e-06 DU -0.00625756 0.00136162 DUDX -72.4205 -3.17174 4.51023 LINE MINIMIZER REDUCING GRADIENT FROM 3795.33 TO 3.79533 PRESSURE: 2927 -4443.6 -96.0477 -60.4345 -96.0477 -4501.68 28.0149 -60.4345 28.0149 -4038.78 GPRESSURE: 2927 -4438.36 -96.6573 -62.4157 -98.3866 -4496.02 26.5946 -57.9101 26.7859 -4037.35 ENERGY: 2927 2591.4507 3612.4660 5550.1761 9.4273 -90920.4284 2305.8510 0.0000 0.0000 0.0000 -76851.0574 0.0000 -76851.0574 -76851.0574 0.0000 -4328.0184 -4323.9090 329585.6008 -4328.0184 -4323.9090 PRESSURE: 2928 -4444.78 -97.284 -60.7767 -97.284 -4507.23 27.9962 -60.7767 27.9962 -4043.15 GPRESSURE: 2928 -4435.85 -97.0351 -62.6932 -98.9235 -4496.99 26.3541 -57.8184 26.8313 -4037.47 ENERGY: 2928 2593.0150 3611.6154 5550.1204 9.4336 -90922.3316 2306.2473 0.0000 0.0000 0.0000 -76851.8999 0.0000 -76851.8999 -76851.8999 0.0000 -4331.7192 -4323.4348 329585.6008 -4331.7192 -4323.4348 PRESSURE: 2929 -4447.91 -99.7291 -61.4932 -99.7291 -4519.08 27.9657 -61.4932 27.9657 -4052.71 GPRESSURE: 2929 -4430.85 -97.7698 -63.2731 -99.9692 -4498.82 25.816 -57.6568 26.85 -4037.78 ENERGY: 2929 2597.1306 3610.2787 5550.0251 9.4628 -90926.0857 2307.1132 0.0000 0.0000 0.0000 -76852.0754 0.0000 -76852.0754 -76852.0754 0.0000 -4339.9021 -4322.4819 329585.6008 -4339.9021 -4322.4819 PRESSURE: 2930 -4457.67 -104.499 -62.8823 -104.499 -4546.69 28.1846 -62.8823 28.1846 -4075.43 GPRESSURE: 2930 -4421.3 -99.1252 -64.3555 -101.975 -4503.05 24.7375 -57.2656 26.8541 -4038.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2609.3175 3609.0628 5549.8987 9.5878 -90933.8564 2309.1548 0.0000 0.0000 0.0000 -76846.8348 0.0000 -76846.8348 -76846.8348 0.0000 -4359.9299 -4321.0957 329585.6008 -4359.9299 -4321.0957 LINE MINIMIZER BRACKET: DX 0.000829337 0.00165867 DU -0.17553 5.24056 DUDX -1477.58 845.966 5524.12 PRESSURE: 2931 -4446.53 -98.7353 -61.2068 -98.7353 -4514.2 27.9673 -61.2068 27.9673 -4048.7 GPRESSURE: 2931 -4432.84 -97.4593 -63.0444 -99.5316 -4498.08 26.0281 -57.7229 26.8447 -4037.59 ENERGY: 2931 2595.3266 3610.7549 5550.0607 9.4485 -90924.5679 2306.7550 0.0000 0.0000 0.0000 -76852.2223 0.0000 -76852.2223 -76852.2223 0.0000 -4336.4757 -4322.8350 329585.6008 -4336.4757 -4322.8350 LINE MINIMIZER BRACKET: DX 0.000497652 0.000331685 DU -0.322399 0.146869 DUDX -1477.58 -84.4415 845.966 PRESSURE: 2932 -4446.66 -98.8314 -61.237 -98.8314 -4514.66 27.9685 -61.237 27.9685 -4049.08 GPRESSURE: 2932 -4432.64 -97.4868 -63.0688 -99.5712 -4498.13 26.0092 -57.7182 26.8474 -4037.59 ENERGY: 2932 2595.4976 3610.7038 5550.0570 9.4498 -90924.7099 2306.7901 0.0000 0.0000 0.0000 -76852.2117 0.0000 -76852.2117 -76852.2117 0.0000 -4336.7987 -4322.7874 329585.6008 -4336.7987 -4322.7874 LINE MINIMIZER BRACKET: DX 0.000497652 3.31685e-05 DU -0.322399 0.0105274 DUDX -1477.58 -84.4415 8.54795 PRESSURE: 2933 -4446.55 -98.7476 -61.211 -98.7476 -4514.24 27.9649 -61.211 27.9649 -4048.74 GPRESSURE: 2933 -4432.82 -97.4645 -63.0482 -99.5378 -4498.08 26.0238 -57.7233 26.8424 -4037.59 ENERGY: 2933 2595.3445 3610.7495 5550.0603 9.4486 -90924.5822 2306.7586 0.0000 0.0000 0.0000 -76852.2206 0.0000 -76852.2206 -76852.2206 0.0000 -4336.5088 -4322.8293 329585.6008 -4336.5088 -4322.8293 LINE MINIMIZER BRACKET: DX 0.000497652 3.48501e-06 DU -0.322399 0.00160999 DUDX -1477.58 -84.4415 -74.6834 PRESSURE: 2934 -4446.53 -98.7353 -61.2068 -98.7353 -4514.2 27.9673 -61.2068 27.9673 -4048.7 GPRESSURE: 2934 -4432.84 -97.4593 -63.0444 -99.5316 -4498.08 26.0281 -57.7229 26.8447 -4037.59 ENERGY: 2934 2595.3266 3610.7549 5550.0607 9.4485 -90924.5679 2306.7550 0.0000 0.0000 0.0000 -76852.2223 0.0000 -76852.2223 -76852.2223 0.0000 -4336.4757 -4322.8350 329585.6008 -4336.4757 -4322.8350 LINE MINIMIZER REDUCING GRADIENT FROM 4148.5 TO 4.1485 PRESSURE: 2935 -4448.51 -99.4088 -58.2984 -99.4088 -4516.72 27.4505 -58.2984 27.4505 -4054.84 GPRESSURE: 2935 -4436.02 -96.5517 -60.852 -98.2579 -4499.97 25.6526 -55.5778 26.5984 -4042.42 ENERGY: 2935 2594.5671 3610.6011 5549.9724 9.4684 -90926.7120 2307.9256 0.0000 0.0000 0.0000 -76854.1774 0.0000 -76854.1774 -76854.1774 0.0000 -4340.0241 -4326.1374 329585.6008 -4340.0241 -4326.1374 PRESSURE: 2936 -4451.72 -100.059 -55.3443 -100.059 -4520.57 27.0905 -55.3443 27.0905 -4062.25 GPRESSURE: 2936 -4439.37 -95.6401 -58.6204 -96.9719 -4502.04 25.3425 -53.3973 26.4163 -4047.45 ENERGY: 2936 2595.6226 3611.0775 5549.9162 9.5221 -90928.8703 2309.2044 0.0000 0.0000 0.0000 -76853.5275 0.0000 -76853.5275 -76853.5275 0.0000 -4344.8452 -4329.6203 329585.6008 -4344.8452 -4329.6203 LINE MINIMIZER BRACKET: DX 0.000781374 0.000781374 DU -1.95518 0.649893 DUDX -4148.5 -823.789 2510.17 PRESSURE: 2937 -4449.18 -99.5625 -57.5766 -99.5625 -4517.53 27.3541 -57.5766 27.3541 -4056.57 GPRESSURE: 2937 -4436.82 -96.315 -60.3098 -97.9285 -4500.45 25.5785 -55.0484 26.5549 -4043.66 ENERGY: 2937 2594.6600 3610.6608 5549.9554 9.4786 -90927.2397 2308.2334 0.0000 0.0000 0.0000 -76854.2515 0.0000 -76854.2515 -76854.2515 0.0000 -4341.0954 -4326.9776 329585.6008 -4341.0954 -4326.9776 LINE MINIMIZER BRACKET: DX 0.000194407 0.000586968 DU -0.0740462 0.723939 DUDX -823.789 4.62321 2510.17 PRESSURE: 2938 -4449.12 -99.5503 -57.6444 -99.5503 -4517.46 27.3553 -57.6444 27.3553 -4056.41 GPRESSURE: 2938 -4436.75 -96.3422 -60.3599 -97.9646 -4500.41 25.5769 -55.0973 26.5508 -4043.55 ENERGY: 2938 2594.6456 3610.6530 5549.9570 9.4775 -90927.1943 2308.2023 0.0000 0.0000 0.0000 -76854.2588 0.0000 -76854.2588 -76854.2588 0.0000 -4340.9934 -4326.9017 329585.6008 -4340.9934 -4326.9017 LINE MINIMIZER BRACKET: DX 0.000174966 1.94407e-05 DU -0.0813571 0.00731086 DUDX -823.789 -78.2392 4.62321 PRESSURE: 2939 -4449.13 -99.5519 -57.6362 -99.5519 -4517.46 27.3557 -57.6362 27.3557 -4056.42 GPRESSURE: 2939 -4436.76 -96.3398 -60.3535 -97.9613 -4500.41 25.5777 -55.091 26.5515 -4043.56 ENERGY: 2939 2594.6470 3610.6538 5549.9568 9.4776 -90927.1989 2308.2054 0.0000 0.0000 0.0000 -76854.2582 0.0000 -76854.2582 -76854.2582 0.0000 -4341.0037 -4326.9095 329585.6008 -4341.0037 -4326.9095 LINE MINIMIZER BRACKET: DX 0.000174966 1.94407e-06 DU -0.0813571 0.000588606 DUDX -823.789 -78.2392 -69.9404 PRESSURE: 2940 -4449.12 -99.5503 -57.6444 -99.5503 -4517.46 27.3553 -57.6444 27.3553 -4056.41 GPRESSURE: 2940 -4436.75 -96.3422 -60.3599 -97.9646 -4500.41 25.5769 -55.0973 26.5508 -4043.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2594.6456 3610.6530 5549.9570 9.4775 -90927.1943 2308.2023 0.0000 0.0000 0.0000 -76854.2588 0.0000 -76854.2588 -76854.2588 0.0000 -4340.9934 -4326.9017 329585.6008 -4340.9934 -4326.9017 LINE MINIMIZER REDUCING GRADIENT FROM 3700.75 TO 3.70075 PRESSURE: 2941 -4442.79 -97.5511 -56.6926 -97.5511 -4512.69 28.1697 -56.6926 28.1697 -4050.61 GPRESSURE: 2941 -4434.67 -94.8281 -60.4694 -96.5064 -4500.47 26.6413 -55.4512 27.0983 -4042.93 ENERGY: 2941 2592.6090 3611.1322 5549.9183 9.4914 -90927.0266 2308.4695 0.0000 0.0000 0.0000 -76855.4063 0.0000 -76855.4063 -76855.4063 0.0000 -4335.3626 -4326.0254 329585.6008 -4335.3626 -4326.0254 PRESSURE: 2942 -4436.84 -95.5031 -55.6873 -95.5031 -4508.29 28.9879 -55.6873 28.9879 -4045.17 GPRESSURE: 2942 -4432.71 -93.2746 -60.52 -95.0062 -4500.65 27.6939 -55.7469 27.6282 -4042.44 ENERGY: 2942 2591.0270 3611.7665 5549.8857 9.5122 -90926.9277 2308.7617 0.0000 0.0000 0.0000 -76855.9746 0.0000 -76855.9746 -76855.9746 0.0000 -4330.0988 -4325.2674 329585.6008 -4330.0988 -4325.2674 PRESSURE: 2943 -4425.85 -91.4246 -53.8481 -91.4246 -4500.27 30.7161 -53.8481 30.7161 -4034.96 GPRESSURE: 2943 -4428.99 -90.1994 -60.7881 -92.0406 -4501 29.8236 -56.5099 28.715 -4041.41 ENERGY: 2943 2589.2285 3613.4999 5549.8391 9.5746 -90926.6701 2309.4242 0.0000 0.0000 0.0000 -76855.1038 0.0000 -76855.1038 -76855.1038 0.0000 -4320.3571 -4323.7979 329585.6008 -4320.3571 -4323.7979 LINE MINIMIZER BRACKET: DX 0.000405633 0.000811265 DU -0.568301 0.870762 DUDX -2115.16 -527.86 2653.18 PRESSURE: 2944 -4434.91 -94.8291 -55.3686 -94.8291 -4506.86 29.2796 -55.3686 29.2796 -4043.42 GPRESSURE: 2944 -4432.05 -92.7636 -60.551 -94.5143 -4500.67 28.0592 -55.8577 27.8198 -4042.27 ENERGY: 2944 2590.6052 3612.0096 5549.8763 9.5206 -90926.8679 2308.8637 0.0000 0.0000 0.0000 -76855.9925 0.0000 -76855.9925 -76855.9925 0.0000 -4328.3942 -4324.9936 329585.6008 -4328.3942 -4324.9936 LINE MINIMIZER BRACKET: DX 0.000133723 0.000677542 DU -0.017915 0.888677 DUDX -527.86 -4.07293 2653.18 PRESSURE: 2945 -4433.96 -94.4918 -55.2156 -94.4918 -4506.17 29.4114 -55.2156 29.4114 -4042.5 GPRESSURE: 2945 -4431.72 -92.5102 -60.574 -94.2692 -4500.7 28.227 -55.9219 27.9004 -4042.14 ENERGY: 2945 2590.4104 3612.1392 5549.8718 9.5251 -90926.8374 2308.9164 0.0000 0.0000 0.0000 -76855.9745 0.0000 -76855.9745 -76855.9745 0.0000 -4327.5422 -4324.8569 329585.6008 -4327.5422 -4324.8569 LINE MINIMIZER BRACKET: DX 0.000133723 6.77542e-05 DU -0.017915 0.0180346 DUDX -527.86 -4.07293 261.292 PRESSURE: 2946 -4434.82 -94.7953 -55.3475 -94.7953 -4506.79 29.2943 -55.3475 29.2943 -4043.33 GPRESSURE: 2946 -4432.02 -92.7379 -60.5476 -94.4896 -4500.68 28.0774 -55.8582 27.8292 -4042.26 ENERGY: 2946 2590.5852 3612.0224 5549.8758 9.5210 -90926.8705 2308.8689 0.0000 0.0000 0.0000 -76855.9972 0.0000 -76855.9972 -76855.9972 0.0000 -4328.3153 -4324.9865 329585.6008 -4328.3153 -4324.9865 LINE MINIMIZER BRACKET: DX 6.77542e-06 6.09788e-05 DU -0.00465366 0.0226882 DUDX -4.07293 22.4734 261.292 PRESSURE: 2947 -4434.83 -94.7987 -55.349 -94.7987 -4506.8 29.2929 -55.349 29.2929 -4043.34 GPRESSURE: 2947 -4432.02 -92.7405 -60.5474 -94.4921 -4500.68 28.0757 -55.8576 27.8283 -4042.26 ENERGY: 2947 2590.5872 3612.0211 5549.8759 9.5210 -90926.8707 2308.8684 0.0000 0.0000 0.0000 -76855.9972 0.0000 -76855.9972 -76855.9972 0.0000 -4328.3237 -4324.9878 329585.6008 -4328.3237 -4324.9878 LINE MINIMIZER BRACKET: DX 6.09788e-06 6.77542e-07 DU -0.00470455 5.08954e-05 DUDX -4.07293 19.819 22.4734 PRESSURE: 2948 -4434.84 -94.8011 -55.3507 -94.8011 -4506.81 29.2899 -55.3507 29.2899 -4043.35 GPRESSURE: 2948 -4432.02 -92.7421 -60.5476 -94.4936 -4500.67 28.0722 -55.8573 27.8259 -4042.26 ENERGY: 2948 2590.5890 3612.0199 5549.8759 9.5209 -90926.8699 2308.8679 0.0000 0.0000 0.0000 -76855.9962 0.0000 -76855.9962 -76855.9962 0.0000 -4328.3302 -4324.9878 329585.6008 -4328.3302 -4324.9878 LINE MINIMIZER BRACKET: DX 6.09788e-07 6.77542e-07 DU -0.000976667 5.08954e-05 DUDX 17.4328 19.819 22.4734 PRESSURE: 2949 -4434.83 -94.7987 -55.349 -94.7987 -4506.8 29.2929 -55.349 29.2929 -4043.34 GPRESSURE: 2949 -4432.02 -92.7405 -60.5474 -94.4921 -4500.68 28.0757 -55.8576 27.8283 -4042.26 ENERGY: 2949 2590.5872 3612.0211 5549.8759 9.5210 -90926.8707 2308.8684 0.0000 0.0000 0.0000 -76855.9972 0.0000 -76855.9972 -76855.9972 0.0000 -4328.3237 -4324.9878 329585.6008 -4328.3237 -4324.9878 LINE MINIMIZER REDUCING GRADIENT FROM 3210.67 TO 3.21067 PRESSURE: 2950 -4433.77 -94.7227 -55.4886 -94.7227 -4504.5 28.483 -55.4886 28.483 -4040.51 GPRESSURE: 2950 -4433.49 -93.6777 -60.6165 -95.4415 -4501.44 27.7377 -56.3262 27.0659 -4042.34 TIMING: 2950 CPU: 426.506, 0.139747/step Wall: 426.506, 0.139747/step, 0.0407595 hours remaining, 2578.785156 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 2589.4807 3613.2914 5549.8485 9.5420 -90928.2788 2309.0182 0.0000 0.0000 0.0000 -76857.0981 0.0000 -76857.0981 -76857.0981 0.0000 -4326.2582 -4325.7563 329585.6008 -4326.2582 -4325.7563 PRESSURE: 2951 -4432.97 -94.6754 -55.5571 -94.6754 -4502.47 27.7004 -55.5571 27.7004 -4037.96 GPRESSURE: 2951 -4435 -94.6529 -60.6139 -96.4199 -4502.25 27.4102 -56.7229 26.3139 -4042.5 ENERGY: 2951 2588.7123 3614.6716 5549.8257 9.5696 -90929.7190 2309.1907 0.0000 0.0000 0.0000 -76857.7491 0.0000 -76857.7491 -76857.7491 0.0000 -4324.4663 -4326.5820 329585.6008 -4324.4663 -4326.5820 PRESSURE: 2952 -4431.91 -94.5183 -55.7398 -94.5183 -4499.2 26.1669 -55.7398 26.1669 -4033.57 GPRESSURE: 2952 -4437.96 -96.5503 -60.6654 -98.3287 -4503.95 26.7417 -57.5664 24.7871 -4042.89 ENERGY: 2952 2588.1910 3617.7616 5549.7940 9.6444 -90932.5758 2309.6061 0.0000 0.0000 0.0000 -76857.5787 0.0000 -76857.5787 -76857.5787 0.0000 -4321.5608 -4328.2668 329585.6008 -4321.5608 -4328.2668 LINE MINIMIZER BRACKET: DX 0.000419385 0.000838771 DU -0.651001 0.170342 DUDX -2072.08 -931.677 1354.38 PRESSURE: 2953 -4432.47 -94.6331 -55.6301 -94.6331 -4501.02 27.0821 -55.6301 27.0821 -4036.11 GPRESSURE: 2953 -4436.25 -95.4541 -60.6326 -97.2258 -4502.96 27.1535 -57.0674 25.7068 -4042.71 ENERGY: 2953 2588.3344 3615.8870 5549.8105 9.5971 -90930.9269 2309.3497 0.0000 0.0000 0.0000 -76857.9483 0.0000 -76857.9483 -76857.9483 0.0000 -4323.2009 -4327.3050 329585.6008 -4323.2009 -4327.3050 LINE MINIMIZER BRACKET: DX 0.000344329 0.000494441 DU -0.199207 0.369548 DUDX -931.677 5.81469 1354.38 PRESSURE: 2954 -4432.5 -94.638 -55.6266 -94.638 -4501.14 27.1474 -55.6266 27.1474 -4036.29 GPRESSURE: 2954 -4436.11 -95.3757 -60.634 -97.1464 -4502.87 27.1833 -57.0369 25.7713 -4042.69 ENERGY: 2954 2588.3620 3615.7621 5549.8118 9.5942 -90930.7972 2309.3331 0.0000 0.0000 0.0000 -76857.9340 0.0000 -76857.9340 -76857.9340 0.0000 -4323.3098 -4327.2218 329585.6008 -4323.3098 -4327.2218 LINE MINIMIZER BRACKET: DX 3.44329e-05 0.000494441 DU -0.0142209 0.369548 DUDX -88.0246 5.81469 1354.38 PRESSURE: 2955 -4432.47 -94.6305 -55.6312 -94.6305 -4501.04 27.0874 -55.6312 27.0874 -4036.13 GPRESSURE: 2955 -4436.23 -95.4433 -60.6343 -97.2147 -4502.95 27.1552 -57.0658 25.7119 -4042.71 ENERGY: 2955 2588.3371 3615.8744 5549.8106 9.5968 -90930.9135 2309.3480 0.0000 0.0000 0.0000 -76857.9466 0.0000 -76857.9466 -76857.9466 0.0000 -4323.2113 -4327.2963 329585.6008 -4323.2113 -4327.2963 LINE MINIMIZER BRACKET: DX 3.44329e-06 0.000494441 DU -0.00170941 0.369548 DUDX -3.56795 5.81469 1354.38 PRESSURE: 2956 -4432.47 -94.6325 -55.6296 -94.6325 -4501.02 27.0843 -55.6296 27.0843 -4036.1 GPRESSURE: 2956 -4436.25 -95.4528 -60.6322 -97.2242 -4502.96 27.1554 -57.0664 25.7089 -4042.7 ENERGY: 2956 2588.3347 3615.8857 5549.8105 9.5971 -90930.9237 2309.3495 0.0000 0.0000 0.0000 -76857.9462 0.0000 -76857.9462 -76857.9462 0.0000 -4323.1998 -4327.3019 329585.6008 -4323.1998 -4327.3019 LINE MINIMIZER BRACKET: DX 3.44329e-07 0.000494441 DU -0.00207091 0.369548 DUDX 4.88006 5.81469 1354.38 PRESSURE: 2957 -4432.47 -94.6331 -55.6301 -94.6331 -4501.02 27.0821 -55.6301 27.0821 -4036.11 GPRESSURE: 2957 -4436.25 -95.4541 -60.6326 -97.2258 -4502.96 27.1535 -57.0674 25.7068 -4042.71 ENERGY: 2957 2588.3344 3615.8870 5549.8105 9.5971 -90930.9269 2309.3497 0.0000 0.0000 0.0000 -76857.9483 0.0000 -76857.9483 -76857.9483 0.0000 -4323.2009 -4327.3050 329585.6008 -4323.2009 -4327.3050 LINE MINIMIZER REDUCING GRADIENT FROM 3571.09 TO 3.57109 PRESSURE: 2958 -4433.11 -94.7988 -56.1467 -94.7988 -4501.38 26.0535 -56.1467 26.0535 -4038.48 GPRESSURE: 2958 -4436.74 -95.8941 -60.143 -97.2835 -4502.99 26.1378 -56.8239 25.041 -4043.55 ENERGY: 2958 2588.5364 3617.3459 5549.7985 9.6019 -90933.9438 2309.5638 0.0000 0.0000 0.0000 -76859.0973 0.0000 -76859.0973 -76859.0973 0.0000 -4324.3237 -4327.7581 329585.6008 -4324.3237 -4327.7581 PRESSURE: 2959 -4434.06 -94.9463 -56.6763 -94.9463 -4502.01 25.043 -56.6763 25.043 -4041.1 GPRESSURE: 2959 -4437.31 -96.3254 -59.6639 -97.3266 -4503.04 25.1291 -56.5948 24.3765 -4044.41 ENERGY: 2959 2589.0253 3618.9153 5549.7917 9.6136 -90936.9877 2309.8033 0.0000 0.0000 0.0000 -76859.8385 0.0000 -76859.8385 -76859.8385 0.0000 -4325.7223 -4328.2540 329585.6008 -4325.7223 -4328.2540 PRESSURE: 2960 -4436.62 -95.2818 -57.7423 -95.2818 -4504.01 23.0261 -57.7423 23.0261 -4047.3 GPRESSURE: 2960 -4438.44 -97.2335 -58.7232 -97.4615 -4503.2 23.0779 -56.1561 23.0159 -4046.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2590.8652 3622.3853 5549.7936 9.6575 -90943.1259 2310.3609 0.0000 0.0000 0.0000 -76860.0633 0.0000 -76860.0633 -76860.0633 0.0000 -4329.3092 -4329.3466 329585.6008 -4329.3092 -4329.3466 PRESSURE: 2961 -4444.88 -95.8149 -59.7489 -95.8149 -4511.01 19.0435 -59.7489 19.0435 -4062.59 GPRESSURE: 2961 -4441.1 -98.9305 -56.7302 -97.6187 -4503.66 18.8508 -55.1864 20.1647 -4050.55 ENERGY: 2961 2598.0025 3630.6507 5549.8594 9.8277 -90955.4922 2311.8117 0.0000 0.0000 0.0000 -76855.3402 0.0000 -76855.3402 -76855.3402 0.0000 -4339.4924 -4331.7677 329585.6008 -4339.4924 -4331.7677 LINE MINIMIZER BRACKET: DX 0.000778714 0.00155743 DU -0.224806 4.72311 DUDX -1362.73 854.773 5328.28 PRESSURE: 2962 -4435.54 -95.147 -57.3706 -95.147 -4503.13 23.783 -57.3706 23.783 -4044.82 GPRESSURE: 2962 -4438 -96.8807 -59.1016 -97.3992 -4503.12 23.8542 -56.347 23.5333 -4045.6 ENERGY: 2962 2590.0429 3621.0367 5549.7905 9.6379 -90940.8096 2310.1399 0.0000 0.0000 0.0000 -76860.1617 0.0000 -76860.1617 -76860.1617 0.0000 -4327.8289 -4328.9062 329585.6008 -4327.8289 -4328.9062 LINE MINIMIZER BRACKET: DX 0.000487657 0.000291056 DU -0.323144 0.0983387 DUDX -1362.73 24.799 854.773 PRESSURE: 2963 -4435.36 -95.133 -57.3012 -95.133 -4502.99 23.9142 -57.3012 23.9142 -4044.41 GPRESSURE: 2963 -4437.92 -96.8298 -59.1585 -97.3983 -4503.1 23.9875 -56.3716 23.623 -4045.46 ENERGY: 2963 2589.9209 3620.8167 5549.7902 9.6350 -90940.4151 2310.1044 0.0000 0.0000 0.0000 -76860.1478 0.0000 -76860.1478 -76860.1478 0.0000 -4327.5866 -4328.8256 329585.6008 -4327.5866 -4328.8256 LINE MINIMIZER BRACKET: DX 4.87657e-05 0.000291056 DU -0.0138254 0.0983387 DUDX -114.146 24.799 854.773 PRESSURE: 2964 -4435.52 -95.1447 -57.364 -95.1447 -4503.11 23.7931 -57.364 23.7931 -4044.78 GPRESSURE: 2964 -4438 -96.8753 -59.1075 -97.3986 -4503.11 23.8643 -56.3496 23.5393 -4045.59 ENERGY: 2964 2590.0305 3621.0146 5549.7905 9.6376 -90940.7700 2310.1364 0.0000 0.0000 0.0000 -76860.1604 0.0000 -76860.1604 -76860.1604 0.0000 -4327.8043 -4328.8979 329585.6008 -4327.8043 -4328.8979 LINE MINIMIZER BRACKET: DX 4.87657e-06 0.000291056 DU -0.00121719 0.0983387 DUDX 10.9059 24.799 854.773 PRESSURE: 2965 -4435.54 -95.147 -57.3706 -95.147 -4503.13 23.783 -57.3706 23.783 -4044.82 GPRESSURE: 2965 -4438 -96.8807 -59.1016 -97.3992 -4503.12 23.8542 -56.347 23.5333 -4045.6 ENERGY: 2965 2590.0429 3621.0367 5549.7905 9.6379 -90940.8096 2310.1399 0.0000 0.0000 0.0000 -76860.1617 0.0000 -76860.1617 -76860.1617 0.0000 -4327.8289 -4328.9062 329585.6008 -4327.8289 -4328.9062 LINE MINIMIZER REDUCING GRADIENT FROM 3822.11 TO 3.82211 PRESSURE: 2966 -4432.68 -95.0239 -59.6711 -95.0239 -4498.96 25.1468 -59.6711 25.1468 -4036.72 GPRESSURE: 2966 -4435.04 -96.3832 -61.2626 -96.7176 -4501 24.2095 -57.6538 24.4752 -4039 ENERGY: 2966 2589.3263 3622.5488 5549.7368 9.6074 -90943.4331 2310.0613 0.0000 0.0000 0.0000 -76862.1526 0.0000 -76862.1526 -76862.1526 0.0000 -4322.7856 -4325.0141 329585.6008 -4322.7856 -4325.0141 PRESSURE: 2967 -4430.85 -94.9331 -61.9424 -94.9331 -4495.66 26.5995 -61.9424 26.5995 -4029.52 GPRESSURE: 2967 -4432.14 -95.9368 -63.3953 -96.0939 -4498.74 24.5838 -58.9361 25.4274 -4032.36 ENERGY: 2967 2589.9106 3624.5147 5549.7040 9.5951 -90945.9673 2310.1002 0.0000 0.0000 0.0000 -76862.1427 0.0000 -76862.1427 -76862.1427 0.0000 -4318.6760 -4321.0810 329585.6008 -4318.6760 -4321.0810 LINE MINIMIZER BRACKET: DX 0.000741454 0.000741454 DU -1.99091 0.00986132 DUDX -3822.11 -1274.95 1282.65 PRESSURE: 2968 -4431.69 -94.9784 -60.776 -94.9784 -4497.24 25.8679 -60.776 25.8679 -4033.09 GPRESSURE: 2968 -4433.64 -96.1601 -62.2968 -96.4043 -4499.91 24.4071 -58.2663 24.9591 -4035.77 ENERGY: 2968 2589.4527 3623.4649 5549.7179 9.5991 -90944.7304 2310.0655 0.0000 0.0000 0.0000 -76862.4303 0.0000 -76862.4303 -76862.4303 0.0000 -4320.6734 -4323.1088 329585.6008 -4320.6734 -4323.1088 LINE MINIMIZER BRACKET: DX 0.0003669 0.000374555 DU -0.277776 0.287637 DUDX -1274.95 -10.7274 1282.65 PRESSURE: 2969 -4431.59 -94.9716 -60.9042 -94.9716 -4497.07 25.9349 -60.9042 25.9349 -4032.74 GPRESSURE: 2969 -4433.49 -96.1359 -62.4185 -96.371 -4499.8 24.4196 -58.344 25.0016 -4035.45 ENERGY: 2969 2589.4836 3623.5646 5549.7163 9.5985 -90944.8602 2310.0675 0.0000 0.0000 0.0000 -76862.4297 0.0000 -76862.4297 -76862.4297 0.0000 -4320.4690 -4322.9127 329585.6008 -4320.4690 -4322.9127 LINE MINIMIZER BRACKET: DX 0.0003669 3.74555e-05 DU -0.277776 0.000598638 DUDX -1274.95 -10.7274 118.572 PRESSURE: 2970 -4431.67 -94.9762 -60.8083 -94.9762 -4497.2 25.8825 -60.8083 25.8825 -4033.02 GPRESSURE: 2970 -4433.61 -96.1544 -62.328 -96.3966 -4499.88 24.4109 -58.2887 24.9694 -4035.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2589.4586 3623.4848 5549.7176 9.5989 -90944.7542 2310.0659 0.0000 0.0000 0.0000 -76862.4284 0.0000 -76862.4284 -76862.4284 0.0000 -4320.6295 -4323.0663 329585.6008 -4320.6295 -4323.0663 LINE MINIMIZER BRACKET: DX 0.0003669 7.5215e-06 DU -0.277776 0.00197947 DUDX -1274.95 -10.7274 15.2298 PRESSURE: 2971 -4431.69 -94.9761 -60.7816 -94.9761 -4497.23 25.8711 -60.7816 25.8711 -4033.09 GPRESSURE: 2971 -4433.65 -96.1573 -62.3024 -96.4013 -4499.91 24.4094 -58.271 24.962 -4035.77 ENERGY: 2971 2589.4533 3623.4668 5549.7179 9.5991 -90944.7350 2310.0655 0.0000 0.0000 0.0000 -76862.4323 0.0000 -76862.4323 -76862.4323 0.0000 -4320.6715 -4323.1072 329585.6008 -4320.6715 -4323.1072 LINE MINIMIZER BRACKET: DX 7.5215e-07 6.76935e-06 DU -0.00200899 0.00398846 DUDX -10.7274 -8.11862 15.2298 PRESSURE: 2972 -4431.69 -94.9745 -60.7823 -94.9745 -4497.23 25.8734 -60.7823 25.8734 -4033.08 GPRESSURE: 2972 -4433.64 -96.1553 -62.303 -96.3991 -4499.9 24.4108 -58.2707 24.964 -4035.76 ENERGY: 2972 2589.4538 3623.4686 5549.7179 9.5990 -90944.7361 2310.0655 0.0000 0.0000 0.0000 -76862.4311 0.0000 -76862.4311 -76862.4311 0.0000 -4320.6664 -4323.1021 329585.6008 -4320.6664 -4323.1021 LINE MINIMIZER BRACKET: DX 7.5215e-07 6.76935e-07 DU -0.00200899 0.0012216 DUDX -10.7274 -8.11862 -5.79678 PRESSURE: 2973 -4431.69 -94.9761 -60.7816 -94.9761 -4497.23 25.8711 -60.7816 25.8711 -4033.09 GPRESSURE: 2973 -4433.65 -96.1573 -62.3024 -96.4013 -4499.91 24.4094 -58.271 24.962 -4035.77 ENERGY: 2973 2589.4533 3623.4668 5549.7179 9.5991 -90944.7350 2310.0655 0.0000 0.0000 0.0000 -76862.4323 0.0000 -76862.4323 -76862.4323 0.0000 -4320.6715 -4323.1072 329585.6008 -4320.6715 -4323.1072 LINE MINIMIZER REDUCING GRADIENT FROM 3937.52 TO 3.93752 PRESSURE: 2974 -4429.56 -96.3326 -60.6816 -96.3326 -4491.82 25.2955 -60.6816 25.2955 -4030.63 GPRESSURE: 2974 -4433.46 -97.3455 -62.4514 -97.7243 -4497.88 23.854 -58.2552 24.2241 -4036.17 ENERGY: 2974 2588.0261 3623.2485 5549.6576 9.5881 -90944.2102 2310.1440 0.0000 0.0000 0.0000 -76863.5459 0.0000 -76863.5459 -76863.5459 0.0000 -4317.3349 -4322.5027 329585.6008 -4317.3349 -4322.5027 PRESSURE: 2975 -4427.82 -97.6351 -60.5819 -97.6351 -4486.73 24.7277 -60.5819 24.7277 -4028.5 GPRESSURE: 2975 -4433.44 -98.4896 -62.6081 -99.0057 -4495.93 23.2924 -58.2437 23.4787 -4036.65 ENERGY: 2975 2586.9806 3623.1491 5549.6021 9.5837 -90943.7573 2310.2503 0.0000 0.0000 0.0000 -76864.1914 0.0000 -76864.1914 -76864.1914 0.0000 -4314.3530 -4322.0066 329585.6008 -4314.3530 -4322.0066 PRESSURE: 2976 -4425.13 -100.345 -60.449 -100.345 -4477.44 23.5617 -60.449 23.5617 -4025.09 GPRESSURE: 2976 -4433.46 -100.901 -62.9884 -101.688 -4492.14 22.1098 -58.2989 21.9192 -4037.73 ENERGY: 2976 2586.0350 3623.3073 5549.5052 9.5941 -90942.8666 2310.5494 0.0000 0.0000 0.0000 -76863.8756 0.0000 -76863.8756 -76863.8756 0.0000 -4309.2160 -4321.1074 329585.6008 -4309.2160 -4321.1074 LINE MINIMIZER BRACKET: DX 0.000362005 0.000724009 DU -0.645578 0.315831 DUDX -2460.33 -981.209 1983.93 PRESSURE: 2977 -4426.77 -98.5771 -60.5111 -98.5771 -4483.39 24.3207 -60.5111 24.3207 -4027.22 GPRESSURE: 2977 -4433.43 -99.3246 -62.7166 -99.9324 -4494.6 22.8872 -58.2358 22.9377 -4037.03 ENERGY: 2977 2586.4805 3623.1500 5549.5664 9.5844 -90943.4526 2310.3406 0.0000 0.0000 0.0000 -76864.3307 0.0000 -76864.3307 -76864.3307 0.0000 -4312.4572 -4321.6883 329585.6008 -4312.4572 -4321.6883 LINE MINIMIZER BRACKET: DX 0.000250595 0.000473414 DU -0.13922 0.455051 DUDX -981.209 43.87 1983.93 PRESSURE: 2978 -4426.85 -98.4864 -60.5119 -98.4864 -4483.72 24.3645 -60.5119 24.3645 -4027.32 GPRESSURE: 2978 -4433.42 -99.2447 -62.6984 -99.8434 -4494.74 22.9302 -58.2303 22.9949 -4036.97 ENERGY: 2978 2586.5223 3623.1474 5549.5699 9.5841 -90943.4747 2310.3310 0.0000 0.0000 0.0000 -76864.3201 0.0000 -76864.3201 -76864.3201 0.0000 -4312.6313 -4321.7101 329585.6008 -4312.6313 -4321.7101 LINE MINIMIZER BRACKET: DX 2.50595e-05 0.000473414 DU -0.0105684 0.455051 DUDX -58.722 43.87 1983.93 PRESSURE: 2979 -4426.77 -98.5685 -60.5124 -98.5685 -4483.42 24.3227 -60.5124 24.3227 -4027.23 GPRESSURE: 2979 -4433.43 -99.3171 -62.7159 -99.924 -4494.62 22.8889 -58.2364 22.9411 -4037.02 ENERGY: 2979 2586.4846 3623.1497 5549.5667 9.5843 -90943.4523 2310.3396 0.0000 0.0000 0.0000 -76864.3273 0.0000 -76864.3273 -76864.3273 0.0000 -4312.4717 -4321.6876 329585.6008 -4312.4717 -4321.6876 LINE MINIMIZER BRACKET: DX 2.50595e-06 0.000473414 DU -0.00340732 0.455051 DUDX 33.6118 43.87 1983.93 PRESSURE: 2980 -4426.77 -98.5771 -60.5111 -98.5771 -4483.39 24.3207 -60.5111 24.3207 -4027.22 GPRESSURE: 2980 -4433.43 -99.3246 -62.7166 -99.9324 -4494.6 22.8872 -58.2358 22.9377 -4037.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2586.4805 3623.1500 5549.5664 9.5844 -90943.4526 2310.3406 0.0000 0.0000 0.0000 -76864.3307 0.0000 -76864.3307 -76864.3307 0.0000 -4312.4572 -4321.6883 329585.6008 -4312.4572 -4321.6883 LINE MINIMIZER REDUCING GRADIENT FROM 3613.47 TO 3.61347 PRESSURE: 2981 -4424.13 -97.8165 -60.3596 -97.8165 -4483.01 23.1959 -60.3596 23.1959 -4027.22 GPRESSURE: 2981 -4431.8 -98.3563 -62.3462 -98.8493 -4495.4 22.2867 -58.2349 22.4315 -4037.99 ENERGY: 2981 2586.2309 3621.9073 5549.4928 9.5772 -90943.1776 2310.5171 0.0000 0.0000 0.0000 -76865.4525 0.0000 -76865.4525 -76865.4525 0.0000 -4311.4559 -4321.7316 329585.6008 -4311.4559 -4321.7316 PRESSURE: 2982 -4421.71 -97.0815 -60.173 -97.0815 -4482.8 22.1236 -60.173 22.1236 -4027.46 GPRESSURE: 2982 -4430.16 -97.4187 -61.939 -97.7969 -4496.13 21.7194 -58.1972 21.9662 -4038.97 ENERGY: 2982 2586.2983 3620.7688 5549.4244 9.5788 -90942.8658 2310.7186 0.0000 0.0000 0.0000 -76866.0769 0.0000 -76866.0769 -76866.0769 0.0000 -4310.6572 -4321.7510 329585.6008 -4310.6572 -4321.7510 PRESSURE: 2983 -4417.61 -95.5435 -59.8381 -95.5435 -4483.25 19.9661 -59.8381 19.9661 -4028.62 GPRESSURE: 2983 -4426.93 -95.4893 -61.1663 -95.6345 -4497.75 20.5374 -58.1587 20.9791 -4040.95 ENERGY: 2983 2587.3849 3618.8050 5549.3031 9.6088 -90942.2693 2311.1991 0.0000 0.0000 0.0000 -76865.9685 0.0000 -76865.9685 -76865.9685 0.0000 -4309.8275 -4321.8783 329585.6008 -4309.8275 -4321.8783 LINE MINIMIZER BRACKET: DX 0.000369585 0.00073917 DU -0.624398 0.108355 DUDX -2377.88 -1141.08 1337.98 PRESSURE: 2984 -4419.74 -96.3766 -60.0107 -96.3766 -4482.88 21.1573 -60.0107 21.1573 -4027.86 GPRESSURE: 2984 -4428.68 -96.5369 -61.5789 -96.813 -4496.84 21.1933 -58.1659 21.5261 -4039.84 ENERGY: 2984 2586.6232 3619.8472 5549.3681 9.5877 -90942.5927 2310.9186 0.0000 0.0000 0.0000 -76866.2480 0.0000 -76866.2480 -76866.2480 0.0000 -4310.1584 -4321.7894 329585.6008 -4310.1584 -4321.7894 LINE MINIMIZER BRACKET: DX 0.000327511 0.000411659 DU -0.171061 0.279416 DUDX -1141.08 -43.657 1337.98 PRESSURE: 2985 -4419.52 -96.2988 -59.9905 -96.2988 -4482.9 21.0301 -59.9905 21.0301 -4027.93 GPRESSURE: 2985 -4428.52 -96.4366 -61.5334 -96.7003 -4496.93 21.1199 -58.1626 21.4637 -4039.96 ENERGY: 2985 2586.6816 3619.7372 5549.3613 9.5893 -90942.5655 2310.9452 0.0000 0.0000 0.0000 -76866.2510 0.0000 -76866.2510 -76866.2510 0.0000 -4310.1176 -4321.8036 329585.6008 -4310.1176 -4321.8036 LINE MINIMIZER BRACKET: DX 4.11659e-05 0.000370493 DU -0.00302337 0.28244 DUDX -43.657 94.3848 1337.98 PRESSURE: 2986 -4419.58 -96.3232 -59.9971 -96.3232 -4482.88 21.0677 -59.9971 21.0677 -4027.91 GPRESSURE: 2986 -4428.56 -96.4672 -61.547 -96.7341 -4496.89 21.1426 -58.1645 21.4831 -4039.93 ENERGY: 2986 2586.6648 3619.7680 5549.3632 9.5888 -90942.5660 2310.9377 0.0000 0.0000 0.0000 -76866.2435 0.0000 -76866.2435 -76866.2435 0.0000 -4310.1204 -4321.7914 329585.6008 -4310.1204 -4321.7914 LINE MINIMIZER BRACKET: DX 1.15756e-05 0.000370493 DU -0.00743835 0.28244 DUDX 55.5483 94.3848 1337.98 PRESSURE: 2987 -4419.52 -96.2988 -59.9905 -96.2988 -4482.9 21.0301 -59.9905 21.0301 -4027.93 GPRESSURE: 2987 -4428.52 -96.4366 -61.5334 -96.7003 -4496.93 21.1199 -58.1626 21.4637 -4039.96 ENERGY: 2987 2586.6816 3619.7372 5549.3613 9.5893 -90942.5655 2310.9452 0.0000 0.0000 0.0000 -76866.2510 0.0000 -76866.2510 -76866.2510 0.0000 -4310.1176 -4321.8036 329585.6008 -4310.1176 -4321.8036 LINE MINIMIZER REDUCING GRADIENT FROM 3421.99 TO 3.42199 PRESSURE: 2988 -4426.24 -97.9442 -59.6794 -97.9442 -4488.16 20.7959 -59.6794 20.7959 -4031.53 GPRESSURE: 2988 -4432.03 -98.0116 -61.1151 -98.0264 -4497.84 20.542 -57.9633 21.4974 -4039.46 ENERGY: 2988 2588.1737 3618.2873 5549.3218 9.5769 -90943.7867 2311.1350 0.0000 0.0000 0.0000 -76867.2919 0.0000 -76867.2919 -76867.2919 0.0000 -4315.3095 -4323.1107 329585.6008 -4315.3095 -4323.1107 PRESSURE: 2989 -4433.24 -99.5011 -59.3725 -99.5011 -4493.6 20.5772 -59.3725 20.5772 -4035.32 GPRESSURE: 2989 -4435.59 -99.5054 -60.6909 -99.2718 -4498.7 19.9733 -57.7659 21.5393 -4038.95 ENERGY: 2989 2589.9580 3616.9415 5549.2861 9.5682 -90944.9912 2311.3460 0.0000 0.0000 0.0000 -76867.8915 0.0000 -76867.8915 -76867.8915 0.0000 -4320.7196 -4324.4160 329585.6008 -4320.7196 -4324.4160 PRESSURE: 2990 -4447.94 -102.647 -58.7231 -102.647 -4505.47 20.0955 -58.7231 20.0955 -4043.75 GPRESSURE: 2990 -4442.8 -102.563 -59.8131 -101.832 -4500.75 18.7677 -57.3338 21.5395 -4038.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2594.4043 3614.5623 5549.2254 9.5619 -90947.5170 2311.8325 0.0000 0.0000 0.0000 -76867.9307 0.0000 -76867.9307 -76867.9307 0.0000 -4332.3882 -4327.2294 329585.6008 -4332.3882 -4327.2294 PRESSURE: 2991 -4480.22 -108.836 -57.4071 -108.836 -4531.81 19.229 -57.4071 19.229 -4063.38 GPRESSURE: 2991 -4457.5 -108.706 -58.0184 -106.968 -4504.74 16.3395 -56.456 21.5302 -4036.71 ENERGY: 2991 2606.8179 3611.0523 5549.1480 9.5934 -90952.4875 2313.0748 0.0000 0.0000 0.0000 -76862.8011 0.0000 -76862.8011 -76862.8011 0.0000 -4358.4684 -4332.9842 329585.6008 -4358.4684 -4332.9842 LINE MINIMIZER BRACKET: DX 0.000740449 0.0014809 DU -0.0391754 5.12952 DUDX -1144.19 1140.04 5733.43 PRESSURE: 2992 -4440.81 -101.148 -59.041 -101.148 -4499.71 20.2991 -59.041 20.2991 -4039.63 GPRESSURE: 2992 -4439.36 -101.099 -60.2389 -100.61 -4499.79 19.3224 -57.5498 21.5167 -4038.54 ENERGY: 2992 2592.1336 3615.6472 5549.2526 9.5630 -90946.3297 2311.5892 0.0000 0.0000 0.0000 -76868.1441 0.0000 -76868.1441 -76868.1441 0.0000 -4326.7173 -4325.8978 329585.6008 -4326.7173 -4325.8978 LINE MINIMIZER BRACKET: DX 0.000386644 0.000353805 DU -0.25262 0.213445 DUDX -1144.19 47.643 1140.04 PRESSURE: 2993 -4440.05 -100.984 -59.0764 -100.984 -4499.09 20.3372 -59.0764 20.3372 -4039.19 GPRESSURE: 2993 -4438.99 -100.94 -60.2866 -100.477 -4499.69 19.3971 -57.5738 21.5295 -4038.58 ENERGY: 2993 2591.9017 3615.7715 5549.2557 9.5634 -90946.2010 2311.5638 0.0000 0.0000 0.0000 -76868.1449 0.0000 -76868.1449 -76868.1449 0.0000 -4326.1120 -4325.7540 329585.6008 -4326.1120 -4325.7540 LINE MINIMIZER BRACKET: DX 0.00034798 3.86644e-05 DU -0.253393 0.000772629 DUDX -1144.19 -71.5465 47.643 PRESSURE: 2994 -4440.34 -101.038 -59.0575 -101.038 -4499.34 20.3203 -59.0575 20.3203 -4039.35 GPRESSURE: 2994 -4439.13 -100.993 -60.2626 -100.519 -4499.74 19.3659 -57.5591 21.5231 -4038.55 ENERGY: 2994 2591.9920 3615.7228 5549.2545 9.5632 -90946.2485 2311.5737 0.0000 0.0000 0.0000 -76868.1423 0.0000 -76868.1423 -76868.1423 0.0000 -4326.3450 -4325.8070 329585.6008 -4326.3450 -4325.8070 LINE MINIMIZER BRACKET: DX 0.00034798 1.51116e-05 DU -0.253393 0.00254145 DUDX -1144.19 -71.5465 -24.9304 PRESSURE: 2995 -4440.05 -100.984 -59.0764 -100.984 -4499.09 20.3372 -59.0764 20.3372 -4039.19 GPRESSURE: 2995 -4438.99 -100.94 -60.2866 -100.477 -4499.69 19.3971 -57.5738 21.5295 -4038.58 ENERGY: 2995 2591.9017 3615.7715 5549.2557 9.5634 -90946.2010 2311.5638 0.0000 0.0000 0.0000 -76868.1449 0.0000 -76868.1449 -76868.1449 0.0000 -4326.1120 -4325.7539 329585.6008 -4326.1120 -4325.7539 LINE MINIMIZER REDUCING GRADIENT FROM 3515.43 TO 3.51543 PRESSURE: 2996 -4446.39 -98.8883 -60.7156 -98.8883 -4504.67 19.575 -60.7156 19.575 -4054.58 GPRESSURE: 2996 -4437.22 -99.4356 -62.9074 -99.2187 -4495.99 17.3759 -60.4739 20.134 -4044.76 ENERGY: 2996 2593.8427 3613.0240 5549.2152 9.5256 -90947.1454 2311.7190 0.0000 0.0000 0.0000 -76869.8190 0.0000 -76869.8190 -76869.8190 0.0000 -4335.2130 -4325.9919 329585.6008 -4335.2130 -4325.9919 PRESSURE: 2997 -4453.54 -96.6747 -62.3906 -96.6747 -4511.26 18.9021 -62.3906 18.9021 -4070.86 GPRESSURE: 2997 -4435.39 -97.8571 -65.5306 -97.8866 -4492.42 15.3878 -63.3851 18.7784 -4050.98 ENERGY: 2997 2597.0825 3610.7122 5549.1920 9.5092 -90948.0282 2311.9521 0.0000 0.0000 0.0000 -76869.5803 0.0000 -76869.5803 -76869.5803 0.0000 -4345.2169 -4326.2628 329585.6008 -4345.2169 -4326.2628 LINE MINIMIZER BRACKET: DX 0.000734163 0.000734163 DU -1.67408 0.238663 DUDX -3515.43 -1008.45 1502.92 PRESSURE: 2998 -4448.99 -98.0819 -61.3243 -98.0819 -4507.1 19.3231 -61.3243 19.3231 -4060.62 GPRESSURE: 2998 -4436.53 -98.8626 -63.8777 -98.741 -4494.68 16.6312 -61.5532 19.6291 -4047.1 ENERGY: 2998 2594.9149 3612.0986 5549.2044 9.5168 -90947.4978 2311.7979 0.0000 0.0000 0.0000 -76869.9651 0.0000 -76869.9651 -76869.9651 0.0000 -4338.9029 -4326.1033 329585.6008 -4338.9029 -4326.1033 LINE MINIMIZER BRACKET: DX 0.000277597 0.000456567 DU -0.146193 0.384856 DUDX -1008.45 -59.5517 1502.92 PRESSURE: 2999 -4449.43 -97.9521 -61.442 -97.9521 -4507.49 19.2895 -61.442 19.2895 -4061.63 GPRESSURE: 2999 -4436.42 -98.7725 -64.0541 -98.6659 -4494.45 16.517 -61.7471 19.5522 -4047.48 ENERGY: 2999 2595.1091 3611.9524 5549.2028 9.5157 -90947.5509 2311.8120 0.0000 0.0000 0.0000 -76869.9590 0.0000 -76869.9590 -76869.9590 0.0000 -4339.5173 -4326.1170 329585.6008 -4339.5173 -4326.1170 LINE MINIMIZER BRACKET: DX 0.000277597 4.56567e-05 DU -0.146193 0.00614407 DUDX -1008.45 -59.5517 96.6232 PRESSURE: 3000 -4449.06 -98.0617 -61.3415 -98.0617 -4507.16 19.3222 -61.3415 19.3222 -4060.77 GPRESSURE: 3000 -4436.51 -98.8484 -63.9036 -98.7294 -4494.65 16.6184 -61.5822 19.6218 -4047.16 TIMING: 3000 CPU: 433.488, 0.13964/step Wall: 433.488, 0.13964/step, 0.0387889 hours remaining, 2578.625000 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 2594.9444 3612.0761 5549.2041 9.5167 -90947.5052 2311.8000 0.0000 0.0000 0.0000 -76869.9639 0.0000 -76869.9639 -76869.9639 0.0000 -4338.9960 -4326.1047 329585.6008 -4338.9960 -4326.1047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 0.000277597 7.00313e-06 DU -0.146193 0.00123686 DUDX -1008.45 -59.5517 -35.5939 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 -4448.99 -98.0819 -61.3243 -98.0819 -4507.1 19.3231 -61.3243 19.3231 -4060.62 GPRESSURE: 3001 -4436.53 -98.8626 -63.8777 -98.741 -4494.68 16.6312 -61.5532 19.6291 -4047.1 ENERGY: 3001 2594.9149 3612.0986 5549.2044 9.5168 -90947.4978 2311.7979 0.0000 0.0000 0.0000 -76869.9652 0.0000 -76869.9652 -76869.9652 0.0000 -4338.9029 -4326.1033 329585.6008 -4338.9029 -4326.1033 LINE MINIMIZER REDUCING GRADIENT FROM 3464.72 TO 3.46472 PRESSURE: 3002 -4448.91 -96.6805 -59.8382 -96.6805 -4506.26 19.109 -59.8382 19.109 -4058.46 GPRESSURE: 3002 -4436.05 -97.5538 -62.7616 -97.8873 -4493.97 16.6053 -60.6397 19.7093 -4045.69 ENERGY: 3002 2594.3747 3610.8665 5549.1790 9.5143 -90946.5628 2311.6513 0.0000 0.0000 0.0000 -76870.9771 0.0000 -76870.9771 -76870.9771 0.0000 -4337.8752 -4325.2391 329585.6008 -4337.8752 -4325.2391 PRESSURE: 3003 -4449.2 -95.2899 -58.3499 -95.2899 -4505.71 18.9569 -58.3499 18.9569 -4056.56 GPRESSURE: 3003 -4435.74 -96.2684 -61.6418 -97.0514 -4493.33 16.6276 -59.7159 19.8398 -4044.33 ENERGY: 3003 2594.1070 3609.7363 5549.1578 9.5188 -90945.6886 2311.5229 0.0000 0.0000 0.0000 -76871.6458 0.0000 -76871.6458 -76871.6458 0.0000 -4337.1563 -4324.4681 329585.6008 -4337.1563 -4324.4681 PRESSURE: 3004 -4450.44 -92.5342 -55.3354 -92.5342 -4505.37 18.6561 -55.3354 18.6561 -4053.54 GPRESSURE: 3004 -4435.11 -93.7595 -59.3233 -95.4446 -4492.12 16.6337 -57.8118 20.0578 -4041.81 ENERGY: 3004 2594.3895 3607.7816 5549.1280 9.5493 -90943.9560 2311.3216 0.0000 0.0000 0.0000 -76871.7859 0.0000 -76871.7859 -76871.7859 0.0000 -4336.4482 -4323.0134 329585.6008 -4336.4482 -4323.0134 PRESSURE: 3005 -4455.81 -86.8305 -49.4461 -86.8305 -4507.58 18.1699 -49.4461 18.1699 -4050.11 GPRESSURE: 3005 -4434.12 -88.6675 -54.7302 -92.1649 -4489.89 16.5979 -54.0403 20.4508 -4036.95 ENERGY: 3005 2598.2350 3605.0933 5549.1189 9.6956 -90940.4555 2311.1461 0.0000 0.0000 0.0000 -76867.1666 0.0000 -76867.1666 -76867.1666 0.0000 -4337.8319 -4320.3187 329585.6008 -4337.8319 -4320.3187 LINE MINIMIZER BRACKET: DX 0.000725853 0.00145171 DU -0.140111 4.61936 DUDX -1252.94 962.106 5407.31 PRESSURE: 3006 -4449.81 -93.6825 -56.5676 -93.6825 -4505.36 18.7683 -56.5676 18.7683 -4054.65 GPRESSURE: 3006 -4435.36 -94.7971 -60.2712 -96.1111 -4492.58 16.6253 -58.5837 19.9616 -4042.81 ENERGY: 3006 2594.1392 3608.5461 5549.1383 9.5332 -90944.6578 2311.3964 0.0000 0.0000 0.0000 -76871.9046 0.0000 -76871.9046 -76871.9046 0.0000 -4336.6048 -4323.5860 329585.6008 -4336.6048 -4323.5860 LINE MINIMIZER BRACKET: DX 0.000423573 0.000302279 DU -0.258745 0.118634 DUDX -1252.94 39.1236 962.106 PRESSURE: 3007 -4449.71 -93.86 -56.7547 -93.86 -4505.36 18.7826 -56.7547 18.7826 -4054.81 GPRESSURE: 3007 -4435.38 -94.9607 -60.4175 -96.2211 -4492.64 16.6217 -58.7065 19.9457 -4042.95 ENERGY: 3007 2594.1193 3608.6589 5549.1400 9.5313 -90944.7458 2311.4079 0.0000 0.0000 0.0000 -76871.8884 0.0000 -76871.8884 -76871.8884 0.0000 -4336.6277 -4323.6546 329585.6008 -4336.6277 -4323.6546 LINE MINIMIZER BRACKET: DX 4.23573e-05 0.000302279 DU -0.0161607 0.118634 DUDX -90.1184 39.1236 962.106 PRESSURE: 3008 -4449.8 -93.7013 -56.5881 -93.7013 -4505.36 18.7713 -56.5881 18.7713 -4054.67 GPRESSURE: 3008 -4435.37 -94.8146 -60.2876 -96.1231 -4492.59 16.6267 -58.5977 19.9616 -4042.83 ENERGY: 3008 2594.1371 3608.5574 5549.1385 9.5330 -90944.6689 2311.3975 0.0000 0.0000 0.0000 -76871.9055 0.0000 -76871.9055 -76871.9055 0.0000 -4336.6095 -4323.5955 329585.6008 -4336.6095 -4323.5955 LINE MINIMIZER BRACKET: DX 3.81216e-05 4.23573e-06 DU -0.0170499 0.000889199 DUDX -90.1184 26.1822 39.1236 PRESSURE: 3009 -4449.8 -93.7171 -56.6027 -93.7171 -4505.36 18.7719 -56.6027 18.7719 -4054.68 GPRESSURE: 3009 -4435.37 -94.8293 -60.2986 -96.1325 -4492.59 16.6254 -58.6064 19.9593 -4042.84 ENERGY: 3009 2594.1352 3608.5675 5549.1387 9.5328 -90944.6777 2311.3985 0.0000 0.0000 0.0000 -76871.9051 0.0000 -76871.9051 -76871.9051 0.0000 -4336.6126 -4323.6027 329585.6008 -4336.6126 -4323.6027 LINE MINIMIZER BRACKET: DX 3.81216e-06 4.23573e-06 DU -0.000403476 0.000889199 DUDX 14.5469 26.1822 39.1236 PRESSURE: 3010 -4449.8 -93.7013 -56.5881 -93.7013 -4505.36 18.7713 -56.5881 18.7713 -4054.67 GPRESSURE: 3010 -4435.37 -94.8146 -60.2876 -96.1231 -4492.59 16.6267 -58.5977 19.9616 -4042.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2594.1371 3608.5574 5549.1385 9.5330 -90944.6689 2311.3975 0.0000 0.0000 0.0000 -76871.9055 0.0000 -76871.9055 -76871.9055 0.0000 -4336.6095 -4323.5955 329585.6008 -4336.6095 -4323.5955 LINE MINIMIZER REDUCING GRADIENT FROM 3233.22 TO 3.23322 PRESSURE: 3011 -4447.41 -97.0634 -57.1428 -97.0634 -4499.71 19.7133 -57.1428 19.7133 -4053.31 GPRESSURE: 3011 -4437.6 -96.7123 -59.4276 -98.5359 -4491.14 17.743 -57.9442 21.6648 -4043.14 ENERGY: 3011 2592.9613 3608.6205 5549.1025 9.5395 -90944.9915 2311.1487 0.0000 0.0000 0.0000 -76873.6190 0.0000 -76873.6190 -76873.6190 0.0000 -4333.4778 -4323.9590 329585.6008 -4333.4778 -4323.9590 PRESSURE: 3012 -4445.87 -100.385 -57.6879 -100.385 -4494.83 20.7043 -57.6879 20.7043 -4052.73 GPRESSURE: 3012 -4439.85 -98.6066 -58.5263 -100.945 -4489.62 18.8751 -57.2531 23.3765 -4043.44 ENERGY: 3012 2592.7647 3609.0441 5549.0821 9.5605 -90945.2360 2310.9639 0.0000 0.0000 0.0000 -76873.8207 0.0000 -76873.8207 -76873.8207 0.0000 -4331.1451 -4324.3021 329585.6008 -4331.1451 -4324.3021 PRESSURE: 3013 -4445.89 -106.964 -58.9203 -106.964 -4487.94 22.7352 -58.9203 22.7352 -4054.32 GPRESSURE: 3013 -4444.96 -102.445 -56.7564 -105.805 -4486.95 21.0653 -55.9278 26.7198 -4044.43 ENERGY: 3013 2595.3154 3610.9726 5549.0877 9.6460 -90945.9263 2310.7925 0.0000 0.0000 0.0000 -76870.1121 0.0000 -76870.1121 -76870.1121 0.0000 -4329.3804 -4325.4479 329585.6008 -4329.3804 -4325.4479 LINE MINIMIZER BRACKET: DX 0.000730133 0.00146027 DU -0.201662 3.70857 DUDX -1285.91 664.018 4578.2 PRESSURE: 3014 -4446.25 -99.1967 -57.5144 -99.1967 -4496.46 20.3596 -57.5144 20.3596 -4052.79 GPRESSURE: 3014 -4438.98 -97.9165 -58.8687 -100.074 -4490.15 18.4845 -57.5198 22.7818 -4043.28 ENERGY: 3014 2592.7222 3608.8533 5549.0876 9.5514 -90945.1197 2311.0218 0.0000 0.0000 0.0000 -76873.8833 0.0000 -76873.8833 -76873.8833 0.0000 -4331.8320 -4324.1366 329585.6008 -4331.8320 -4324.1366 LINE MINIMIZER BRACKET: DX 0.000472309 0.000257824 DU -0.264311 0.0626483 DUDX -1285.91 -24.8773 664.018 PRESSURE: 3015 -4446.2 -99.3169 -57.5304 -99.3169 -4496.29 20.3912 -57.5304 20.3912 -4052.78 GPRESSURE: 3015 -4439.07 -97.9864 -58.8328 -100.162 -4490.1 18.5218 -57.4913 22.8394 -4043.3 ENERGY: 3015 2592.7209 3608.8704 5549.0869 9.5523 -90945.1315 2311.0156 0.0000 0.0000 0.0000 -76873.8853 0.0000 -76873.8853 -76873.8853 0.0000 -4331.7584 -4324.1528 329585.6008 -4331.7584 -4324.1528 LINE MINIMIZER BRACKET: DX 2.57824e-05 0.000232042 DU -0.00197007 0.0646183 DUDX -24.8773 44.0016 664.018 PRESSURE: 3016 -4446.21 -99.2976 -57.5289 -99.2976 -4496.32 20.3867 -57.5289 20.3867 -4052.78 GPRESSURE: 3016 -4439.05 -97.9766 -58.8405 -100.149 -4490.11 18.5163 -57.4979 22.8303 -4043.3 ENERGY: 3016 2592.7211 3608.8673 5549.0871 9.5521 -90945.1288 2311.0168 0.0000 0.0000 0.0000 -76873.8846 0.0000 -76873.8846 -76873.8846 0.0000 -4331.7713 -4324.1495 329585.6008 -4331.7713 -4324.1495 LINE MINIMIZER BRACKET: DX 4.71074e-06 0.000232042 DU -0.000697527 0.0646183 DUDX 31.4252 44.0016 664.018 PRESSURE: 3017 -4446.2 -99.3169 -57.5304 -99.3169 -4496.29 20.3912 -57.5304 20.3912 -4052.78 GPRESSURE: 3017 -4439.07 -97.9864 -58.8328 -100.162 -4490.1 18.5218 -57.4913 22.8394 -4043.3 ENERGY: 3017 2592.7209 3608.8704 5549.0869 9.5523 -90945.1315 2311.0156 0.0000 0.0000 0.0000 -76873.8853 0.0000 -76873.8853 -76873.8853 0.0000 -4331.7584 -4324.1528 329585.6008 -4331.7584 -4324.1528 LINE MINIMIZER REDUCING GRADIENT FROM 3455.49 TO 3.45549 PRESSURE: 3018 -4446.59 -95.53 -60.2764 -95.53 -4497.24 22.3038 -60.2764 22.3038 -4057.72 GPRESSURE: 3018 -4440.01 -94.4372 -61.059 -96.5555 -4491.41 19.5131 -59.994 23.8798 -4047.5 ENERGY: 3018 2592.6627 3611.4965 5549.0131 9.4966 -90949.0303 2310.7884 0.0000 0.0000 0.0000 -76875.5729 0.0000 -76875.5729 -76875.5729 0.0000 -4333.8512 -4326.3050 329585.6008 -4333.8512 -4326.3050 PRESSURE: 3019 -4448.01 -91.7742 -63.0005 -91.7742 -4499.18 24.2083 -63.0005 24.2083 -4063.51 GPRESSURE: 3019 -4441.16 -90.9467 -63.2193 -93.0056 -4492.82 20.4408 -62.4391 24.8526 -4051.74 ENERGY: 3019 2593.6994 3614.4861 5548.9543 9.4560 -90952.9605 2310.6337 0.0000 0.0000 0.0000 -76875.7309 0.0000 -76875.7309 -76875.7309 0.0000 -4336.9010 -4328.5732 329585.6008 -4336.9010 -4328.5732 PRESSURE: 3020 -4453.69 -84.4155 -68.5274 -84.4155 -4505.57 28.3133 -68.5274 28.3133 -4077.6 GPRESSURE: 3020 -4443.74 -84.2066 -67.4991 -86.1191 -4495.59 22.4293 -67.3099 26.9235 -4060.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2599.0661 3621.5557 5548.8816 9.4206 -90960.7065 2310.5500 0.0000 0.0000 0.0000 -76871.2325 0.0000 -76871.2325 -76871.2325 0.0000 -4345.6203 -4333.2124 329585.6008 -4345.6203 -4333.2124 LINE MINIMIZER BRACKET: DX 0.000693374 0.00138675 DU -0.158036 4.49841 DUDX -1236.82 986.295 5453.65 PRESSURE: 3021 -4447.31 -93.2767 -61.9123 -93.2767 -4498.29 23.4238 -61.9123 23.4238 -4061.09 GPRESSURE: 3021 -4440.67 -92.3399 -62.3635 -94.4199 -4492.25 20.0584 -61.4689 24.4538 -4050.04 ENERGY: 3021 2593.1462 3613.2281 5548.9764 9.4707 -90951.3722 2310.6877 0.0000 0.0000 0.0000 -76875.8631 0.0000 -76875.8631 -76875.8631 0.0000 -4335.5607 -4327.6514 329585.6008 -4335.5607 -4327.6514 LINE MINIMIZER BRACKET: DX 0.000411764 0.00028161 DU -0.29024 0.132204 DUDX -1236.82 82.7403 986.295 PRESSURE: 3022 -4447.24 -93.4852 -61.7568 -93.4852 -4498.16 23.3149 -61.7568 23.3149 -4060.75 GPRESSURE: 3022 -4440.62 -92.5335 -62.2411 -94.6162 -4492.16 20.0082 -61.3296 24.4001 -4049.8 ENERGY: 3022 2593.0805 3613.0491 5548.9798 9.4731 -90951.1462 2310.6966 0.0000 0.0000 0.0000 -76875.8671 0.0000 -76875.8671 -76875.8671 0.0000 -4335.3849 -4327.5257 329585.6008 -4335.3849 -4327.5257 LINE MINIMIZER BRACKET: DX 0.000370588 4.11764e-05 DU -0.294201 0.00396111 DUDX -1236.82 -49.3207 82.7403 PRESSURE: 3023 -4447.26 -93.4532 -61.7822 -93.4532 -4498.18 23.3343 -61.7822 23.3343 -4060.8 GPRESSURE: 3023 -4440.64 -92.5037 -62.2611 -94.5861 -4492.17 20.0181 -61.3528 24.4099 -4049.83 ENERGY: 3023 2593.0913 3613.0794 5548.9793 9.4727 -90951.1824 2310.6951 0.0000 0.0000 0.0000 -76875.8646 0.0000 -76875.8646 -76875.8646 0.0000 -4335.4119 -4327.5443 329585.6008 -4335.4119 -4327.5443 LINE MINIMIZER BRACKET: DX 0.000370588 6.97795e-06 DU -0.294201 0.00245081 DUDX -1236.82 -49.3207 -26.9571 PRESSURE: 3024 -4447.24 -93.4852 -61.7568 -93.4852 -4498.16 23.3149 -61.7568 23.3149 -4060.75 GPRESSURE: 3024 -4440.62 -92.5335 -62.2411 -94.6162 -4492.16 20.0082 -61.3296 24.4001 -4049.8 ENERGY: 3024 2593.0805 3613.0491 5548.9798 9.4731 -90951.1462 2310.6966 0.0000 0.0000 0.0000 -76875.8671 0.0000 -76875.8671 -76875.8671 0.0000 -4335.3849 -4327.5257 329585.6008 -4335.3849 -4327.5257 LINE MINIMIZER REDUCING GRADIENT FROM 3763.89 TO 3.76389 PRESSURE: 3025 -4450.47 -93.0224 -59.3165 -93.0224 -4500.45 22.3419 -59.3165 22.3419 -4054.11 GPRESSURE: 3025 -4444 -93.5839 -59.8902 -95.817 -4495.59 18.0599 -60.0279 21.874 -4047.61 ENERGY: 3025 2592.5667 3616.4192 5548.8812 9.4149 -90955.5917 2310.8084 0.0000 0.0000 0.0000 -76877.5015 0.0000 -76877.5015 -76877.5015 0.0000 -4335.0123 -4329.0668 329585.6008 -4335.0123 -4329.0668 PRESSURE: 3026 -4454.84 -92.538 -56.9395 -92.538 -4503.56 21.4554 -56.9395 21.4554 -4048.29 GPRESSURE: 3026 -4447.63 -94.6546 -57.5656 -97.0257 -4498.92 16.1487 -58.7585 19.3742 -4045.38 ENERGY: 3026 2593.3059 3620.2124 5548.8053 9.3832 -90959.9949 2310.9998 0.0000 0.0000 0.0000 -76877.2883 0.0000 -76877.2883 -76877.2883 0.0000 -4335.5623 -4330.6430 329585.6008 -4335.5623 -4330.6430 LINE MINIMIZER BRACKET: DX 0.000665773 0.000665773 DU -1.63442 0.21324 DUDX -3763.89 -1095.04 1577.25 PRESSURE: 3027 -4452.02 -92.8122 -58.4341 -92.8122 -4501.5 22.0265 -58.4341 22.0265 -4051.74 GPRESSURE: 3027 -4445.37 -93.9719 -59.0348 -96.2576 -4496.83 17.3576 -59.576 20.9414 -4046.73 ENERGY: 3027 2592.7040 3617.8364 5548.8491 9.3995 -90957.2753 2310.8728 0.0000 0.0000 0.0000 -76877.6135 0.0000 -76877.6135 -76877.6135 0.0000 -4335.0868 -4329.6428 329585.6008 -4335.0868 -4329.6428 LINE MINIMIZER BRACKET: DX 0.000257554 0.000408219 DU -0.111965 0.325205 DUDX -1095.04 -61.6249 1577.25 PRESSURE: 3028 -4452.28 -92.7764 -58.2891 -92.7764 -4501.67 21.9658 -58.2891 21.9658 -4051.37 GPRESSURE: 3028 -4445.59 -94.0308 -58.8926 -96.3255 -4497.01 17.2337 -59.4988 20.7819 -4046.58 ENERGY: 3028 2592.7430 3618.0669 5548.8443 9.3974 -90957.5365 2310.8842 0.0000 0.0000 0.0000 -76877.6007 0.0000 -76877.6007 -76877.6007 0.0000 -4335.1052 -4329.7286 329585.6008 -4335.1052 -4329.7286 LINE MINIMIZER BRACKET: DX 0.000257554 4.08219e-05 DU -0.111965 0.012741 DUDX -1095.04 -61.6249 102.222 PRESSURE: 3029 -4452.05 -92.8075 -58.4187 -92.8075 -4501.52 22.022 -58.4187 22.022 -4051.7 GPRESSURE: 3029 -4445.4 -93.9766 -59.0193 -96.2634 -4496.84 17.3465 -59.5673 20.9269 -4046.72 ENERGY: 3029 2592.7077 3617.8594 5548.8486 9.3992 -90957.3031 2310.8740 0.0000 0.0000 0.0000 -76877.6142 0.0000 -76877.6142 -76877.6142 0.0000 -4335.0903 -4329.6530 329585.6008 -4335.0903 -4329.6530 LINE MINIMIZER BRACKET: DX 4.08219e-06 3.67397e-05 DU -0.000699778 0.0134407 DUDX -61.6249 -45.2394 102.222 PRESSURE: 3030 -4452.08 -92.8038 -58.405 -92.8038 -4501.53 22.0177 -58.405 22.0177 -4051.67 GPRESSURE: 3030 -4445.42 -93.9817 -59.006 -96.269 -4496.86 17.3366 -59.5598 20.9138 -4046.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2592.7111 3617.8801 5548.8482 9.3991 -90957.3286 2310.8750 0.0000 0.0000 0.0000 -76877.6153 0.0000 -76877.6153 -76877.6153 0.0000 -4335.0942 -4329.6631 329585.6008 -4335.0942 -4329.6631 LINE MINIMIZER BRACKET: DX 3.67397e-06 3.30657e-05 DU -0.0011086 0.0145493 DUDX -45.2394 -30.451 102.222 PRESSURE: 3031 -4452.1 -92.8015 -58.3909 -92.8015 -4501.54 22.0093 -58.3909 22.0093 -4051.65 GPRESSURE: 3031 -4445.44 -93.9867 -58.992 -96.2751 -4496.87 17.3233 -59.5508 20.8974 -4046.7 ENERGY: 3031 2592.7141 3617.8987 5548.8478 9.3989 -90957.3504 2310.8759 0.0000 0.0000 0.0000 -76877.6150 0.0000 -76877.6150 -76877.6150 0.0000 -4335.0965 -4329.6710 329585.6008 -4335.0965 -4329.6710 LINE MINIMIZER BRACKET: DX 3.67397e-06 3.30657e-06 DU -0.0011086 0.000263564 DUDX -45.2394 -30.451 -17.1798 PRESSURE: 3032 -4452.08 -92.8038 -58.405 -92.8038 -4501.53 22.0177 -58.405 22.0177 -4051.67 GPRESSURE: 3032 -4445.42 -93.9817 -59.006 -96.269 -4496.86 17.3366 -59.5598 20.9138 -4046.7 ENERGY: 3032 2592.7111 3617.8801 5548.8482 9.3991 -90957.3286 2310.8750 0.0000 0.0000 0.0000 -76877.6153 0.0000 -76877.6153 -76877.6153 0.0000 -4335.0942 -4329.6631 329585.6008 -4335.0942 -4329.6631 LINE MINIMIZER REDUCING GRADIENT FROM 3059.72 TO 3.05972 PRESSURE: 3033 -4447.72 -93.6875 -59.0085 -93.6875 -4497.98 21.5246 -59.0085 21.5246 -4049.05 GPRESSURE: 3033 -4444.39 -94.8516 -59.1378 -97.0735 -4496.98 16.7961 -60.2374 20.2281 -4047.81 ENERGY: 3033 2591.1836 3618.7820 5548.8058 9.4008 -90957.5798 2310.8690 0.0000 0.0000 0.0000 -76878.5387 0.0000 -76878.5387 -76878.5387 0.0000 -4331.5853 -4329.7260 329585.6008 -4331.5853 -4329.7260 PRESSURE: 3034 -4443.67 -94.5237 -59.6061 -94.5237 -4494.63 21.0162 -59.6061 21.0162 -4046.63 GPRESSURE: 3034 -4443.48 -95.68 -59.2543 -97.8345 -4497.12 16.2307 -60.9002 19.5182 -4048.93 ENERGY: 3034 2589.8981 3619.7578 5548.7664 9.4057 -90957.8685 2310.8801 0.0000 0.0000 0.0000 -76879.1603 0.0000 -76879.1603 -76879.1603 0.0000 -4328.3080 -4329.8438 329585.6008 -4328.3080 -4329.8438 PRESSURE: 3035 -4435.99 -96.1933 -60.8801 -96.1933 -4488.67 20.1128 -60.8801 20.1128 -4042.31 GPRESSURE: 3035 -4441.56 -97.338 -59.5347 -99.3513 -4497.6 15.1777 -62.2794 18.1651 -4051.22 ENERGY: 3035 2588.0526 3621.9312 5548.6963 9.4255 -90958.4546 2310.9549 0.0000 0.0000 0.0000 -76879.3941 0.0000 -76879.3941 -76879.3941 0.0000 -4322.3256 -4330.1247 329585.6008 -4322.3256 -4330.1247 PRESSURE: 3036 -4423.2 -99.5768 -63.5171 -99.5768 -4478.93 18.3941 -63.5171 18.3941 -4035.94 GPRESSURE: 3036 -4438.12 -100.742 -60.0529 -102.439 -4498.58 13.0241 -65.0062 15.3981 -4056.02 ENERGY: 3036 2587.2602 3627.1661 5548.5910 9.5045 -90959.7043 2311.3220 0.0000 0.0000 0.0000 -76875.8605 0.0000 -76875.8605 -76875.8605 0.0000 -4312.6910 -4330.9077 329585.6008 -4312.6910 -4330.9077 LINE MINIMIZER BRACKET: DX 0.000725634 0.00145127 DU -0.233817 3.53363 DUDX -1224.84 610.646 4288.79 PRESSURE: 3037 -4438.43 -95.6549 -60.4593 -95.6549 -4490.56 20.3881 -60.4593 20.3881 -4043.67 GPRESSURE: 3037 -4442.19 -96.804 -59.4443 -98.8665 -4497.46 15.5076 -61.8266 18.5925 -4050.49 ENERGY: 3037 2588.5502 3621.1873 5548.7180 9.4176 -90958.2796 2310.9226 0.0000 0.0000 0.0000 -76879.4840 0.0000 -76879.4840 -76879.4840 0.0000 -4324.2211 -4330.0474 329585.6008 -4324.2211 -4330.0474 LINE MINIMIZER BRACKET: DX 0.000488138 0.000237496 DU -0.323656 0.0898394 DUDX -1224.84 9.72352 610.646 PRESSURE: 3038 -4438.93 -95.5459 -60.3781 -95.5459 -4490.95 20.4564 -60.3781 20.4564 -4043.94 GPRESSURE: 3038 -4442.31 -96.6954 -59.4298 -98.7673 -4497.42 15.5865 -61.7375 18.6917 -4050.32 ENERGY: 3038 2588.6653 3621.0383 5548.7226 9.4161 -90958.2327 2310.9170 0.0000 0.0000 0.0000 -76879.4734 0.0000 -76879.4734 -76879.4734 0.0000 -4324.6077 -4330.0198 329585.6008 -4324.6077 -4330.0198 LINE MINIMIZER BRACKET: DX 4.88138e-05 0.000237496 DU -0.0105491 0.0898394 DUDX -113.734 9.72352 610.646 PRESSURE: 3039 -4438.48 -95.6413 -60.4486 -95.6413 -4490.6 20.3939 -60.4486 20.3939 -4043.69 GPRESSURE: 3039 -4442.2 -96.7905 -59.4406 -98.8541 -4497.46 15.5146 -61.8151 18.6016 -4050.47 ENERGY: 3039 2588.5615 3621.1723 5548.7184 9.4174 -90958.2741 2310.9221 0.0000 0.0000 0.0000 -76879.4824 0.0000 -76879.4824 -76879.4824 0.0000 -4324.2585 -4330.0438 329585.6008 -4324.2585 -4330.0438 LINE MINIMIZER BRACKET: DX 4.88138e-06 0.000237496 DU -0.00161655 0.0898394 DUDX -2.60916 9.72352 610.646 LINE MINIMIZER REDUCING GRADIENT FROM 3719.95 TO 3.71995 PRESSURE: 3040 -4434.74 -95.0016 -59.6645 -95.0016 -4483.91 20.4034 -59.6645 20.4034 -4039.95 GPRESSURE: 3040 -4444.22 -96.0233 -58.8585 -97.1322 -4496.01 16.5028 -61.5801 19.4877 -4050.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2586.6360 3622.2152 5548.6391 9.4727 -90958.8060 2310.6449 0.0000 0.0000 0.0000 -76881.1981 0.0000 -76881.1981 -76881.1981 0.0000 -4319.5294 -4330.2287 329585.6008 -4319.5294 -4330.2287 PRESSURE: 3041 -4431.88 -94.3455 -58.8797 -94.3455 -4478.16 20.5361 -58.8797 20.5361 -4037.18 GPRESSURE: 3041 -4446.31 -95.2631 -58.2474 -95.4098 -4494.67 17.5763 -61.3171 20.4534 -4050.63 ENERGY: 3041 2585.6310 3623.5640 5548.5745 9.5410 -90959.4217 2310.4557 0.0000 0.0000 0.0000 -76881.6555 0.0000 -76881.6555 -76881.6555 0.0000 -4315.7385 -4330.5375 329585.6008 -4315.7385 -4330.5375 PRESSURE: 3042 -4428.88 -92.8614 -57.5348 -92.8614 -4469.23 20.7803 -57.5348 20.7803 -4034.16 GPRESSURE: 3042 -4450.79 -93.6171 -57.1511 -91.8146 -4492 19.5997 -60.9362 22.2392 -4051.13 ENERGY: 3042 2586.3865 3627.1796 5548.4897 9.7175 -90960.7372 2310.3570 0.0000 0.0000 0.0000 -76878.6068 0.0000 -76878.6068 -76878.6068 0.0000 -4310.7572 -4331.3073 329585.6008 -4310.7572 -4331.3073 LINE MINIMIZER BRACKET: DX 0.000643824 0.00128765 DU -0.457404 3.04871 DUDX -1693.28 339.11 4428.18 PRESSURE: 3043 -4432.26 -94.4354 -59.0158 -94.4354 -4479.02 20.5049 -59.0158 20.5049 -4037.55 GPRESSURE: 3043 -4445.95 -95.3688 -58.3579 -95.6715 -4494.87 17.3951 -61.3709 20.291 -4050.58 ENERGY: 3043 2585.7310 3623.3253 5548.5840 9.5290 -90959.3053 2310.4802 0.0000 0.0000 0.0000 -76881.6558 0.0000 -76881.6558 -76881.6558 0.0000 -4316.2743 -4330.4663 329585.6008 -4316.2743 -4330.4663 LINE MINIMIZER BRACKET: DX 0.000539815 0.000104009 DU -0.457642 0.00023777 DUDX -1693.28 10.334 339.11 LINE MINIMIZER REDUCING GRADIENT FROM 3670.19 TO 3.67019 PRESSURE: 3044 -4432.61 -93.2405 -58.2201 -93.2405 -4482.14 16.7485 -58.2201 16.7485 -4038.13 GPRESSURE: 3044 -4443.49 -94.8356 -58.8513 -94.7901 -4494.27 15.3836 -62.1324 17.9457 -4048.03 ENERGY: 3044 2587.4260 3622.8410 5548.5040 9.5710 -90961.9228 2310.1911 0.0000 0.0000 0.0000 -76883.3898 0.0000 -76883.3898 -76883.3898 0.0000 -4317.6250 -4328.5974 329585.6008 -4317.6250 -4328.5974 PRESSURE: 3045 -4433.82 -92.0761 -57.45 -92.0761 -4486.14 12.9596 -57.45 12.9596 -4039.57 GPRESSURE: 3045 -4441.09 -94.3289 -59.3277 -93.9391 -4493.73 13.3023 -62.8975 15.5148 -4045.56 ENERGY: 3045 2590.0515 3622.6497 5548.4395 9.6295 -90964.5769 2309.9928 0.0000 0.0000 0.0000 -76883.8139 0.0000 -76883.8139 -76883.8139 0.0000 -4319.8415 -4326.7938 329585.6008 -4319.8415 -4326.7938 PRESSURE: 3046 -4438.84 -89.6587 -55.9424 -89.6587 -4496.54 5.53804 -55.9424 5.53804 -4044.85 GPRESSURE: 3046 -4436.48 -93.2549 -60.1958 -92.1435 -4492.54 9.18219 -64.3608 10.6804 -4040.7 ENERGY: 3046 2598.1027 3623.1470 5548.3568 9.7958 -90969.9038 2309.8896 0.0000 0.0000 0.0000 -76880.6117 0.0000 -76880.6117 -76880.6117 0.0000 -4326.7440 -4323.2391 329585.6008 -4326.7440 -4323.2391 LINE MINIMIZER BRACKET: DX 0.000642607 0.00128521 DU -0.424106 3.20214 DUDX -1633.53 412.812 4539.96 PRESSURE: 3047 -4433.52 -92.2989 -57.6067 -92.2989 -4485.33 13.6898 -57.6067 13.6898 -4039.2 GPRESSURE: 3047 -4441.55 -94.424 -59.2481 -94.1032 -4493.85 13.708 -62.7598 15.9864 -4046.01 ENERGY: 3047 2589.4740 3622.6638 5548.4507 9.6170 -90964.0634 2310.0237 0.0000 0.0000 0.0000 -76883.8344 0.0000 -76883.8344 -76883.8344 0.0000 -4319.3480 -4327.1361 329585.6008 -4319.3480 -4327.1361 LINE MINIMIZER BRACKET: DX 0.000518969 0.000123638 DU -0.444607 0.0205009 DUDX -1633.53 18.2687 412.812 PRESSURE: 3048 -4433.41 -92.3919 -57.6718 -92.3919 -4484.99 13.9973 -57.6718 13.9973 -4039.06 GPRESSURE: 3048 -4441.74 -94.4651 -59.2143 -94.1712 -4493.91 13.8767 -62.7028 16.1857 -4046.2 ENERGY: 3048 2589.2418 3622.6729 5548.4556 9.6119 -90963.8519 2310.0377 0.0000 0.0000 0.0000 -76883.8321 0.0000 -76883.8321 -76883.8321 0.0000 -4319.1547 -4327.2840 329585.6008 -4319.1547 -4327.2840 LINE MINIMIZER BRACKET: DX 5.18969e-05 0.000123638 DU -0.00226664 0.0205009 DUDX -147.221 18.2687 412.812 PRESSURE: 3049 -4433.49 -92.3109 -57.6174 -92.3109 -4485.28 13.7317 -57.6174 13.7317 -4039.18 GPRESSURE: 3049 -4441.57 -94.4285 -59.2444 -94.1116 -4493.87 13.7297 -62.7526 16.0124 -4046.03 ENERGY: 3049 2589.4393 3622.6650 5548.4514 9.6162 -90964.0305 2310.0257 0.0000 0.0000 0.0000 -76883.8329 0.0000 -76883.8329 -76883.8329 0.0000 -4319.3172 -4327.1559 329585.6008 -4319.3172 -4327.1559 LINE MINIMIZER BRACKET: DX 7.6527e-06 0.000123638 DU -0.00144101 0.0205009 DUDX -6.12684 18.2687 412.812 PRESSURE: 3050 -4433.51 -92.3003 -57.6073 -92.3003 -4485.32 13.6945 -57.6073 13.6945 -4039.2 GPRESSURE: 3050 -4441.55 -94.4247 -59.2472 -94.1043 -4493.86 13.7106 -62.7586 15.9895 -4046.01 TIMING: 3050 CPU: 440.628, 0.1428/step Wall: 440.628, 0.1428/step, 0.0376834 hours remaining, 2578.730469 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: 3050 2589.4705 3622.6639 5548.4508 9.6169 -90964.0605 2310.0239 0.0000 0.0000 0.0000 -76883.8346 0.0000 -76883.8346 -76883.8346 0.0000 -4319.3454 -4327.1386 329585.6008 -4319.3454 -4327.1386 LINE MINIMIZER BRACKET: DX 6.88743e-06 7.6527e-07 DU -0.0016769 0.000235894 DUDX -6.12684 15.8292 18.2687 PRESSURE: 3051 -4433.51 -92.3018 -57.6077 -92.3018 -4485.32 13.6988 -57.6077 13.6988 -4039.2 GPRESSURE: 3051 -4441.55 -94.4254 -59.2463 -94.1052 -4493.86 13.7131 -62.7576 15.9925 -4046.01 ENERGY: 3051 2589.4674 3622.6640 5548.4508 9.6168 -90964.0576 2310.0240 0.0000 0.0000 0.0000 -76883.8346 0.0000 -76883.8346 -76883.8346 0.0000 -4319.3427 -4327.1405 329585.6008 -4319.3427 -4327.1405 LINE MINIMIZER BRACKET: DX 6.88743e-07 7.6527e-07 DU -1.95652e-05 0.000235894 DUDX 13.6289 15.8292 18.2687 PRESSURE: 3052 -4433.51 -92.3003 -57.6073 -92.3003 -4485.32 13.6945 -57.6073 13.6945 -4039.2 GPRESSURE: 3052 -4441.55 -94.4247 -59.2472 -94.1043 -4493.86 13.7106 -62.7586 15.9895 -4046.01 ENERGY: 3052 2589.4705 3622.6639 5548.4508 9.6169 -90964.0605 2310.0239 0.0000 0.0000 0.0000 -76883.8346 0.0000 -76883.8346 -76883.8346 0.0000 -4319.3454 -4327.1386 329585.6008 -4319.3454 -4327.1386 LINE MINIMIZER REDUCING GRADIENT FROM 3561.52 TO 3.56152 PRESSURE: 3053 -4439.48 -93.3643 -57.0527 -93.3643 -4490.33 14.4848 -57.0527 14.4848 -4050.93 GPRESSURE: 3053 -4443.53 -95.7515 -58.1285 -94.8214 -4494.75 15.2652 -61.8209 17.7437 -4051.44 ENERGY: 3053 2591.0010 3620.4936 5548.3509 9.6422 -90964.7018 2309.8117 0.0000 0.0000 0.0000 -76885.4023 0.0000 -76885.4023 -76885.4023 0.0000 -4326.9152 -4329.9094 329585.6008 -4326.9152 -4329.9094 PRESSURE: 3054 -4446.39 -94.3989 -56.566 -94.3989 -4496.21 15.2984 -56.566 15.2984 -4063.4 GPRESSURE: 3054 -4445.69 -97.0557 -57.0368 -95.5133 -4495.72 16.8161 -60.9212 19.4978 -4056.86 ENERGY: 3054 2593.5437 3618.6494 5548.2672 9.6866 -90965.3763 2309.6906 0.0000 0.0000 0.0000 -76885.5388 0.0000 -76885.5388 -76885.5388 0.0000 -4335.3305 -4332.7564 329585.6008 -4335.3305 -4332.7564 PRESSURE: 3055 -4462.57 -96.4437 -55.7151 -96.4437 -4510.37 16.8234 -55.7151 16.8234 -4090.82 GPRESSURE: 3055 -4450.04 -99.648 -54.8465 -96.8563 -4497.69 19.7601 -59.1489 22.8312 -4068.02 ENERGY: 3055 2601.6687 3615.9398 5548.1481 9.8323 -90966.7550 2309.7498 0.0000 0.0000 0.0000 -76881.4164 0.0000 -76881.4164 -76881.4164 0.0000 -4354.5874 -4338.5851 329585.6008 -4354.5874 -4338.5851 LINE MINIMIZER BRACKET: DX 0.000643654 0.00128731 DU -0.136481 4.12239 DUDX -1343.33 883.783 5375.94 PRESSURE: 3056 -4443.49 -93.9808 -56.7333 -93.9808 -4493.72 14.9414 -56.7333 14.9414 -4058.24 GPRESSURE: 3056 -4444.8 -96.5277 -57.453 -95.2298 -4495.3 16.1643 -61.2608 18.7645 -4054.64 ENERGY: 3056 2592.3965 3619.3539 5548.2990 9.6664 -90965.0842 2309.7281 0.0000 0.0000 0.0000 -76885.6403 0.0000 -76885.6403 -76885.6403 0.0000 -4331.8168 -4331.5800 329585.6008 -4331.8168 -4331.5800 LINE MINIMIZER BRACKET: DX 0.0003841 0.000259554 DU -0.238002 0.101521 DUDX -1343.33 -15.4491 883.783 PRESSURE: 3057 -4443.78 -94.0207 -56.7189 -94.0207 -4493.97 14.9831 -56.7189 14.9831 -4058.76 GPRESSURE: 3057 -4444.9 -96.5797 -57.4144 -95.256 -4495.36 16.2364 -61.2305 18.8442 -4054.86 ENERGY: 3057 2592.5038 3619.2810 5548.2957 9.6683 -90965.1212 2309.7236 0.0000 0.0000 0.0000 -76885.6487 0.0000 -76885.6487 -76885.6487 0.0000 -4332.1714 -4331.7061 329585.6008 -4332.1714 -4331.7061 LINE MINIMIZER BRACKET: DX 2.59554e-05 0.000233599 DU -0.00835559 0.109877 DUDX -15.4491 74.3679 883.783 PRESSURE: 3058 -4443.75 -94.0157 -56.7209 -94.0157 -4493.94 14.9833 -56.7209 14.9833 -4058.71 GPRESSURE: 3058 -4444.89 -96.5734 -57.4187 -95.2522 -4495.34 16.2339 -61.2339 18.8405 -4054.84 ENERGY: 3058 2592.4930 3619.2883 5548.2960 9.6681 -90965.1158 2309.7241 0.0000 0.0000 0.0000 -76885.6463 0.0000 -76885.6463 -76885.6463 0.0000 -4332.1339 -4331.6916 329585.6008 -4332.1339 -4331.6916 LINE MINIMIZER BRACKET: DX 2.59554e-06 0.000233599 DU -0.00240547 0.109877 DUDX 65.3857 74.3679 883.783 PRESSURE: 3059 -4443.78 -94.0207 -56.7189 -94.0207 -4493.97 14.9831 -56.7189 14.9831 -4058.76 GPRESSURE: 3059 -4444.9 -96.5797 -57.4144 -95.256 -4495.36 16.2364 -61.2305 18.8442 -4054.86 ENERGY: 3059 2592.5038 3619.2810 5548.2957 9.6683 -90965.1212 2309.7236 0.0000 0.0000 0.0000 -76885.6487 0.0000 -76885.6487 -76885.6487 0.0000 -4332.1714 -4331.7061 329585.6008 -4332.1714 -4331.7061 LINE MINIMIZER REDUCING GRADIENT FROM 3697.2 TO 3.6972 PRESSURE: 3060 -4444.12 -94.1818 -56.5575 -94.1818 -4490.91 16.0549 -56.5575 16.0549 -4056.6 GPRESSURE: 3060 -4445.88 -96.5813 -55.945 -94.5282 -4491.6 16.8865 -59.9218 19.7304 -4050.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2592.2862 3616.0265 5548.1827 9.6495 -90962.7402 2309.4334 0.0000 0.0000 0.0000 -76887.1620 0.0000 -76887.1620 -76887.1620 0.0000 -4330.5413 -4329.4356 329585.6008 -4330.5413 -4329.4356 PRESSURE: 3061 -4445.3 -94.3159 -56.379 -94.3159 -4488.76 17.1273 -56.379 17.1273 -4055.23 GPRESSURE: 3061 -4446.92 -96.5512 -54.4115 -93.763 -4487.94 17.5262 -58.5687 20.5977 -4046.82 ENERGY: 3061 2593.1326 3613.1056 5548.0830 9.6458 -90960.3802 2309.2466 0.0000 0.0000 0.0000 -76887.1666 0.0000 -76887.1666 -76887.1666 0.0000 -4329.7641 -4327.2242 329585.6008 -4329.7641 -4327.2242 PRESSURE: 3062 -4450.42 -94.6082 -56.1939 -94.6082 -4486.74 19.2425 -56.1939 19.2425 -4055.09 GPRESSURE: 3062 -4449.34 -96.5178 -51.4108 -92.2161 -4480.41 18.7216 -55.935 22.226 -4039.08 ENERGY: 3062 2598.0236 3608.2643 5547.9240 9.6836 -90955.7440 2309.2231 0.0000 0.0000 0.0000 -76882.6254 0.0000 -76882.6254 -76882.6254 0.0000 -4330.7510 -4322.9433 329585.6008 -4330.7510 -4322.9433 LINE MINIMIZER BRACKET: DX 0.000619172 0.00123834 DU -0.0045807 4.54117 DUDX -1293.49 1123.41 6012.19 PRESSURE: 3063 -4444.61 -94.2323 -56.4561 -94.2323 -4489.7 16.5957 -56.4561 16.5957 -4055.79 GPRESSURE: 3063 -4446.4 -96.5474 -55.1677 -94.1275 -4489.74 17.2117 -59.2341 20.1718 -4048.77 ENERGY: 3063 2592.5791 3614.5148 5548.1309 9.6457 -90961.5401 2309.3259 0.0000 0.0000 0.0000 -76887.3437 0.0000 -76887.3437 -76887.3437 0.0000 -4330.0327 -4328.3044 329585.6008 -4330.0327 -4328.3044 LINE MINIMIZER BRACKET: DX 0.000311611 0.00030756 DU -0.181742 0.177162 DUDX -1293.49 -78.9423 1123.41 PRESSURE: 3064 -4444.65 -94.2453 -56.4473 -94.2453 -4489.58 16.6529 -56.4473 16.6529 -4055.69 GPRESSURE: 3064 -4446.43 -96.5528 -55.0922 -94.0957 -4489.54 17.2465 -59.1654 20.2202 -4048.55 ENERGY: 3064 2592.6226 3614.3702 5548.1259 9.6456 -90961.4041 2309.3168 0.0000 0.0000 0.0000 -76887.3230 0.0000 -76887.3230 -76887.3230 0.0000 -4329.9733 -4328.1729 329585.6008 -4329.9733 -4328.1729 LINE MINIMIZER BRACKET: DX 0.000311611 3.0756e-05 DU -0.181742 0.0206779 DUDX -1293.49 -78.9423 41.1579 PRESSURE: 3065 -4444.61 -94.2353 -56.4591 -94.2353 -4489.69 16.6027 -56.4591 16.6027 -4055.78 GPRESSURE: 3065 -4446.4 -96.5498 -55.1643 -94.126 -4489.72 17.2162 -59.231 20.1781 -4048.75 ENERGY: 3065 2592.5833 3614.5003 5548.1304 9.6457 -90961.5258 2309.3250 0.0000 0.0000 0.0000 -76887.3412 0.0000 -76887.3412 -76887.3412 0.0000 -4330.0258 -4328.2905 329585.6008 -4330.0258 -4328.2905 LINE MINIMIZER BRACKET: DX 0.000311611 3.0756e-06 DU -0.181742 0.00256145 DUDX -1293.49 -78.9423 -66.9583 PRESSURE: 3066 -4444.61 -94.2323 -56.4561 -94.2323 -4489.7 16.5957 -56.4561 16.5957 -4055.79 GPRESSURE: 3066 -4446.4 -96.5474 -55.1677 -94.1275 -4489.74 17.2117 -59.2341 20.1718 -4048.77 ENERGY: 3066 2592.5791 3614.5148 5548.1309 9.6457 -90961.5401 2309.3259 0.0000 0.0000 0.0000 -76887.3437 0.0000 -76887.3437 -76887.3437 0.0000 -4330.0327 -4328.3044 329585.6008 -4330.0327 -4328.3044 LINE MINIMIZER REDUCING GRADIENT FROM 3121.77 TO 3.12177 PRESSURE: 3067 -4443.95 -93.5293 -57.1103 -93.5293 -4491.94 17.3614 -57.1103 17.3614 -4054.6 GPRESSURE: 3067 -4446.29 -96.2904 -55.1882 -93.9046 -4490.02 16.9726 -60.0585 19.7596 -4046.86 ENERGY: 3067 2591.7409 3612.0765 5548.0471 9.5603 -90959.4506 2309.2151 0.0000 0.0000 0.0000 -76888.8107 0.0000 -76888.8107 -76888.8107 0.0000 -4330.1636 -4327.7230 329585.6008 -4330.1636 -4327.7230 PRESSURE: 3068 -4444.05 -92.7672 -57.7439 -92.7672 -4494.82 18.1461 -57.7439 18.1461 -4054.01 GPRESSURE: 3068 -4446.27 -95.9729 -55.159 -93.6119 -4490.26 16.7414 -60.8373 19.3449 -4044.9 ENERGY: 3068 2591.7658 3609.9203 5547.9755 9.4911 -90957.3544 2309.1954 0.0000 0.0000 0.0000 -76889.0063 0.0000 -76889.0063 -76889.0063 0.0000 -4330.9591 -4327.1410 329585.6008 -4330.9591 -4327.1410 PRESSURE: 3069 -4446.52 -91.3432 -59.2664 -91.3432 -4502.77 19.5974 -59.2664 19.5974 -4055.12 GPRESSURE: 3069 -4446.46 -95.4347 -55.2651 -93.11 -4490.86 16.1056 -62.5901 18.3503 -4041.38 ENERGY: 3069 2594.4110 3606.4533 5547.8686 9.4010 -90953.3943 2309.4621 0.0000 0.0000 0.0000 -76885.7982 0.0000 -76885.7982 -76885.7982 0.0000 -4334.8064 -4326.2330 329585.6008 -4334.8064 -4326.2330 LINE MINIMIZER BRACKET: DX 0.000679022 0.00135804 DU -0.195584 3.20805 DUDX -1305.63 520.938 4216.06 PRESSURE: 3070 -4443.95 -93.031 -57.5383 -93.031 -4493.85 17.8837 -57.5383 17.8837 -4054.17 GPRESSURE: 3070 -4446.28 -96.0945 -55.1695 -93.7233 -4490.21 16.8083 -60.5854 19.4712 -4045.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2591.6635 3610.5838 5547.9972 9.5116 -90958.0512 2309.1914 0.0000 0.0000 0.0000 -76889.1037 0.0000 -76889.1037 -76889.1037 0.0000 -4330.6556 -4327.3535 329585.6008 -4330.6556 -4327.3535 LINE MINIMIZER BRACKET: DX 0.000460395 0.000218627 DU -0.29305 0.0974656 DUDX -1305.63 -68.4655 520.938 PRESSURE: 3071 -4443.94 -92.9993 -57.5595 -92.9993 -4493.95 17.908 -57.5595 17.908 -4054.14 GPRESSURE: 3071 -4446.27 -96.0771 -55.1693 -93.707 -4490.22 16.7992 -60.6109 19.457 -4045.49 ENERGY: 3071 2591.6697 3610.5161 5547.9950 9.5095 -90957.9769 2309.1913 0.0000 0.0000 0.0000 -76889.0953 0.0000 -76889.0953 -76889.0953 0.0000 -4330.6775 -4327.3269 329585.6008 -4330.6775 -4327.3269 LINE MINIMIZER BRACKET: DX 0.000460395 2.18627e-05 DU -0.29305 0.00844851 DUDX -1305.63 -68.4655 -9.53211 PRESSURE: 3072 -4443.95 -93.031 -57.5383 -93.031 -4493.85 17.8837 -57.5383 17.8837 -4054.17 GPRESSURE: 3072 -4446.28 -96.0945 -55.1695 -93.7233 -4490.21 16.8083 -60.5854 19.4712 -4045.57 ENERGY: 3072 2591.6635 3610.5838 5547.9972 9.5116 -90958.0512 2309.1914 0.0000 0.0000 0.0000 -76889.1037 0.0000 -76889.1037 -76889.1037 0.0000 -4330.6556 -4327.3535 329585.6008 -4330.6556 -4327.3535 LINE MINIMIZER REDUCING GRADIENT FROM 3037.43 TO 3.03743 PRESSURE: 3073 -4453.42 -92.5747 -56.1021 -92.5747 -4502.53 18.8018 -56.1021 18.8018 -4065.39 GPRESSURE: 3073 -4448.75 -96.5022 -53.151 -94.3556 -4492.58 17.002 -59.5053 20.0599 -4051.8 ENERGY: 3073 2592.8521 3609.9012 5547.9157 9.4504 -90960.3571 2309.8021 0.0000 0.0000 0.0000 -76890.4355 0.0000 -76890.4355 -76890.4355 0.0000 -4340.4462 -4331.0449 329585.6008 -4340.4462 -4331.0449 PRESSURE: 3074 -4463.73 -92.1461 -54.6533 -92.1461 -4511.96 19.7031 -54.6533 19.7031 -4077.51 GPRESSURE: 3074 -4451.43 -96.9327 -51.0971 -95.0024 -4495.04 17.1768 -58.3982 20.6316 -4058.32 ENERGY: 3074 2594.8786 3609.5183 5547.8492 9.4119 -90962.8110 2310.5087 0.0000 0.0000 0.0000 -76890.6442 0.0000 -76890.6442 -76890.6442 0.0000 -4351.0652 -4334.9307 329585.6008 -4351.0652 -4334.9307 PRESSURE: 3075 -4486.29 -91.2191 -51.6724 -91.2191 -4532.79 21.4176 -51.6724 21.4176 -4103.59 GPRESSURE: 3075 -4456.81 -97.6996 -46.8807 -96.187 -4499.88 17.4127 -56.0656 21.6531 -4071.4 ENERGY: 3075 2601.4516 3609.6520 5547.7615 9.4031 -90967.7113 2312.2435 0.0000 0.0000 0.0000 -76887.1996 0.0000 -76887.1996 -76887.1996 0.0000 -4374.2241 -4342.6980 329585.6008 -4374.2241 -4342.6980 LINE MINIMIZER BRACKET: DX 0.000675446 0.00135089 DU -0.208728 3.44463 DUDX -1200.19 649.098 4393.76 PRESSURE: 3076 -4460.16 -92.2619 -55.1504 -92.2619 -4508.67 19.3812 -55.1504 19.3812 -4073.29 GPRESSURE: 3076 -4450.52 -96.7566 -51.8 -94.7568 -4494.19 17.1013 -58.7811 20.4225 -4056.06 ENERGY: 3076 2594.0983 3609.6145 5547.8701 9.4224 -90961.9598 2310.2582 0.0000 0.0000 0.0000 -76890.6964 0.0000 -76890.6964 -76890.6964 0.0000 -4347.3720 -4333.5894 329585.6008 -4347.3720 -4333.5894 LINE MINIMIZER BRACKET: DX 0.000446649 0.000228797 DU -0.260957 0.0522292 DUDX -1200.19 21.2521 649.098 PRESSURE: 3077 -4459.48 -92.2758 -55.2457 -92.2758 -4508.04 19.3103 -55.2457 19.3103 -4072.47 GPRESSURE: 3077 -4450.35 -96.7131 -51.9355 -94.6992 -4494.03 17.0796 -58.8539 20.3734 -4055.62 ENERGY: 3077 2593.9572 3609.6372 5547.8743 9.4247 -90961.7980 2310.2106 0.0000 0.0000 0.0000 -76890.6939 0.0000 -76890.6939 -76890.6939 0.0000 -4346.6649 -4333.3331 329585.6008 -4346.6649 -4333.3331 LINE MINIMIZER BRACKET: DX 4.46649e-05 0.000228797 DU -0.00252947 0.0522292 DUDX -101.091 21.2521 649.098 PRESSURE: 3078 -4460.07 -92.2629 -55.1648 -92.2629 -4508.59 19.3753 -55.1648 19.3753 -4073.17 GPRESSURE: 3078 -4450.51 -96.7497 -51.8197 -94.7479 -4494.17 17.1021 -58.7927 20.4192 -4056 ENERGY: 3078 2594.0788 3609.6175 5547.8707 9.4227 -90961.9423 2310.2516 0.0000 0.0000 0.0000 -76890.7010 0.0000 -76890.7010 -76890.7010 0.0000 -4347.2807 -4333.5600 329585.6008 -4347.2807 -4333.5600 LINE MINIMIZER BRACKET: DX 3.85711e-05 6.09381e-06 DU -0.00707129 0.00454182 DUDX -101.091 4.5591 21.2521 PRESSURE: 3079 -4460.02 -92.2653 -55.1727 -92.2653 -4508.54 19.3743 -55.1727 19.3743 -4073.11 GPRESSURE: 3079 -4450.49 -96.7471 -51.8313 -94.7445 -4494.16 17.1052 -58.7988 20.4202 -4055.96 ENERGY: 3079 2594.0665 3609.6194 5547.8710 9.4229 -90961.9292 2310.2475 0.0000 0.0000 0.0000 -76890.7018 0.0000 -76890.7018 -76890.7018 0.0000 -4347.2205 -4333.5386 329585.6008 -4347.2205 -4333.5386 LINE MINIMIZER BRACKET: DX 3.4714e-05 3.85711e-06 DU -0.00791433 0.000843043 DUDX -101.091 -6.01979 4.5591 PRESSURE: 3080 -4460.02 -92.2637 -55.1741 -92.2637 -4508.54 19.3717 -55.1741 19.3717 -4073.11 GPRESSURE: 3080 -4450.49 -96.746 -51.8323 -94.7435 -4494.16 17.1022 -58.8004 20.4174 -4055.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2594.0677 3609.6192 5547.8710 9.4229 -90961.9283 2310.2479 0.0000 0.0000 0.0000 -76890.6995 0.0000 -76890.6995 -76890.6995 0.0000 -4347.2239 -4333.5381 329585.6008 -4347.2239 -4333.5381 LINE MINIMIZER BRACKET: DX 3.4714e-05 3.85711e-07 DU -0.00791433 0.00231801 DUDX -101.091 -6.01979 -4.95524 PRESSURE: 3081 -4460.02 -92.2653 -55.1727 -92.2653 -4508.54 19.3743 -55.1727 19.3743 -4073.11 GPRESSURE: 3081 -4450.49 -96.7471 -51.8313 -94.7444 -4494.16 17.1053 -58.7988 20.4202 -4055.96 ENERGY: 3081 2594.0665 3609.6194 5547.8710 9.4229 -90961.9292 2310.2475 0.0000 0.0000 0.0000 -76890.7018 0.0000 -76890.7018 -76890.7018 0.0000 -4347.2205 -4333.5386 329585.6008 -4347.2205 -4333.5386 LINE MINIMIZER REDUCING GRADIENT FROM 3455.6 TO 3.4556 PRESSURE: 3082 -4466.47 -90.8775 -57.7907 -90.8775 -4510.6 16.9836 -57.7907 16.9836 -4070.18 GPRESSURE: 3082 -4451.18 -94.4083 -53.976 -92.7318 -4493.62 14.5462 -61.296 18.6088 -4052.67 ENERGY: 3082 2595.4106 3610.1789 5547.7900 9.4136 -90965.4536 2310.4988 0.0000 0.0000 0.0000 -76892.1619 0.0000 -76892.1619 -76892.1619 0.0000 -4349.0845 -4332.4887 329585.6008 -4349.0845 -4332.4887 PRESSURE: 3083 -4473.67 -89.5271 -60.3661 -89.5271 -4513.42 14.5672 -60.3661 14.5672 -4067.98 GPRESSURE: 3083 -4451.84 -92.1025 -56.0789 -90.7586 -4493.06 11.9507 -63.7413 16.7629 -4049.4 ENERGY: 3083 2597.6750 3611.0609 5547.7248 9.4257 -90968.9710 2310.8676 0.0000 0.0000 0.0000 -76892.2171 0.0000 -76892.2171 -76892.2171 0.0000 -4351.6899 -4331.4327 329585.6008 -4351.6899 -4331.4327 PRESSURE: 3084 -4490.53 -86.542 -65.705 -86.542 -4521.29 9.69565 -65.705 9.69565 -4065.98 GPRESSURE: 3084 -4453.35 -87.2069 -60.4578 -86.517 -4491.85 6.64351 -68.8121 12.964 -4043.16 ENERGY: 3084 2604.9691 3613.7918 5547.6424 9.5144 -90976.1417 2312.0039 0.0000 0.0000 0.0000 -76888.2201 0.0000 -76888.2201 -76888.2201 0.0000 -4359.2654 -4329.4544 329585.6008 -4359.2654 -4329.4544 LINE MINIMIZER BRACKET: DX 0.000619195 0.00123839 DU -0.0552342 3.99697 DUDX -1253.15 965.096 5464.54 PRESSURE: 3085 -4470.26 -90.1462 -59.1552 -90.1462 -4512.06 15.679 -59.1552 15.679 -4068.84 GPRESSURE: 3085 -4451.52 -93.1594 -55.0854 -91.6635 -4493.33 13.1465 -62.5902 17.6144 -4050.84 ENERGY: 3085 2596.5243 3610.6172 5547.7527 9.4175 -90967.3462 2310.6835 0.0000 0.0000 0.0000 -76892.3511 0.0000 -76892.3511 -76892.3511 0.0000 -4350.3875 -4331.8979 329585.6008 -4350.3875 -4331.8979 LINE MINIMIZER BRACKET: DX 0.000335792 0.000283403 DU -0.189234 0.134 DUDX -1253.15 -52.1993 965.096 PRESSURE: 3086 -4470.6 -90.0866 -59.2792 -90.0866 -4512.17 15.5832 -59.2792 15.5832 -4068.72 GPRESSURE: 3086 -4451.56 -93.0567 -55.1875 -91.5749 -4493.29 13.0427 -62.708 17.5456 -4050.66 ENERGY: 3086 2596.6307 3610.6585 5547.7497 9.4181 -90967.4960 2310.7008 0.0000 0.0000 0.0000 -76892.3382 0.0000 -76892.3382 -76892.3382 0.0000 -4350.4959 -4331.8365 329585.6008 -4350.4959 -4331.8365 LINE MINIMIZER BRACKET: DX 0.000335792 2.83403e-05 DU -0.189234 0.0128687 DUDX -1253.15 -52.1993 49.3644 PRESSURE: 3087 -4470.29 -90.1393 -59.1635 -90.1393 -4512.06 15.6711 -59.1635 15.6711 -4068.83 GPRESSURE: 3087 -4451.52 -93.1482 -55.0918 -91.6536 -4493.32 13.1379 -62.5978 17.6091 -4050.82 ENERGY: 3087 2596.5349 3610.6213 5547.7524 9.4175 -90967.3585 2310.6852 0.0000 0.0000 0.0000 -76892.3472 0.0000 -76892.3472 -76892.3472 0.0000 -4350.3951 -4331.8888 329585.6008 -4350.3951 -4331.8888 LINE MINIMIZER BRACKET: DX 0.000335792 2.83403e-06 DU -0.189234 0.00387522 DUDX -1253.15 -52.1993 -42.0433 PRESSURE: 3088 -4470.26 -90.1462 -59.1552 -90.1462 -4512.06 15.679 -59.1552 15.679 -4068.84 GPRESSURE: 3088 -4451.52 -93.1594 -55.0854 -91.6635 -4493.33 13.1465 -62.5902 17.6144 -4050.84 ENERGY: 3088 2596.5243 3610.6172 5547.7527 9.4175 -90967.3462 2310.6835 0.0000 0.0000 0.0000 -76892.3511 0.0000 -76892.3511 -76892.3511 0.0000 -4350.3875 -4331.8979 329585.6008 -4350.3875 -4331.8979 LINE MINIMIZER REDUCING GRADIENT FROM 2975.15 TO 2.97515 PRESSURE: 3089 -4463.92 -92.7658 -58.6647 -92.7658 -4503.96 14.4893 -58.6647 14.4893 -4062.98 GPRESSURE: 3089 -4451.93 -93.4179 -54.8937 -92.4138 -4493.47 11.7307 -62.1006 16.2165 -4052.07 ENERGY: 3089 2594.5698 3611.9628 5547.6930 9.4583 -90967.9488 2310.4332 0.0000 0.0000 0.0000 -76893.8316 0.0000 -76893.8316 -76893.8316 0.0000 -4343.6217 -4332.4904 329585.6008 -4343.6217 -4332.4904 PRESSURE: 3090 -4458.03 -95.3402 -58.1404 -95.3402 -4496.44 13.2323 -58.1404 13.2323 -4057.66 GPRESSURE: 3090 -4452.15 -93.6301 -54.6768 -93.113 -4493.46 10.2322 -61.5873 14.7439 -4053.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2593.3256 3613.5663 5547.6462 9.5140 -90968.4560 2310.2871 0.0000 0.0000 0.0000 -76894.1168 0.0000 -76894.1168 -76894.1168 0.0000 -4337.3767 -4332.9479 329585.6008 -4337.3767 -4332.9479 PRESSURE: 3091 -4448.37 -100.332 -57.0584 -100.332 -4483.57 10.6618 -57.0584 10.6618 -4048.91 GPRESSURE: 3091 -4452.76 -93.8927 -54.2392 -94.3512 -4493.49 7.129 -60.5458 11.6934 -4055.55 ENERGY: 3091 2592.9659 3617.5477 5547.5908 9.6696 -90969.6368 2310.3381 0.0000 0.0000 0.0000 -76891.5247 0.0000 -76891.5247 -76891.5247 0.0000 -4326.9501 -4333.9333 329585.6008 -4326.9501 -4333.9333 LINE MINIMIZER BRACKET: DX 0.000664982 0.00132996 DU -0.285142 2.59204 DUDX -1362.6 258.435 3534.77 PRESSURE: 3092 -4459.06 -94.876 -58.2525 -94.876 -4497.83 13.4621 -58.2525 13.4621 -4058.59 GPRESSURE: 3092 -4452.08 -93.6114 -54.7303 -93.0032 -4493.49 10.5061 -61.696 15.0156 -4052.99 ENERGY: 3092 2593.5054 3613.2451 5547.6540 9.5024 -90968.3518 2310.3063 0.0000 0.0000 0.0000 -76894.1386 0.0000 -76894.1386 -76894.1386 0.0000 -4338.4926 -4332.8535 329585.6008 -4338.4926 -4332.8535 LINE MINIMIZER BRACKET: DX 0.000539948 0.000125034 DU -0.306967 0.021825 DUDX -1362.6 -47.2552 258.435 PRESSURE: 3093 -4458.95 -94.9227 -58.2381 -94.9227 -4497.67 13.4364 -58.2381 13.4364 -4058.48 GPRESSURE: 3093 -4452.09 -93.6107 -54.7219 -93.0123 -4493.48 10.4755 -61.6817 14.9852 -4053.01 ENERGY: 3093 2593.4850 3613.2789 5547.6532 9.5036 -90968.3577 2310.3041 0.0000 0.0000 0.0000 -76894.1329 0.0000 -76894.1329 -76894.1329 0.0000 -4338.3664 -4332.8574 329585.6008 -4338.3664 -4332.8574 LINE MINIMIZER BRACKET: DX 0.000539948 1.3319e-05 DU -0.306967 0.00571031 DUDX -1362.6 -47.2552 -14.7524 PRESSURE: 3094 -4459.06 -94.876 -58.2525 -94.876 -4497.83 13.4621 -58.2525 13.4621 -4058.59 GPRESSURE: 3094 -4452.08 -93.6114 -54.7303 -93.0032 -4493.49 10.5061 -61.696 15.0156 -4052.99 ENERGY: 3094 2593.5054 3613.2451 5547.6540 9.5024 -90968.3518 2310.3063 0.0000 0.0000 0.0000 -76894.1386 0.0000 -76894.1386 -76894.1386 0.0000 -4338.4926 -4332.8535 329585.6008 -4338.4926 -4332.8535 LINE MINIMIZER REDUCING GRADIENT FROM 2898.68 TO 2.89868 PRESSURE: 3095 -4447.25 -93.9836 -55.6468 -93.9836 -4486.71 12.4378 -55.6468 12.4378 -4054.3 GPRESSURE: 3095 -4448.36 -92.4184 -52.8432 -93.116 -4490.46 9.65879 -59.3453 12.8641 -4055.67 ENERGY: 3095 2590.9999 3614.8486 5547.5810 9.5312 -90968.8152 2310.4595 0.0000 0.0000 0.0000 -76895.3949 0.0000 -76895.3949 -76895.3949 0.0000 -4329.4197 -4331.4946 329585.6008 -4329.4197 -4331.4946 PRESSURE: 3096 -4436.12 -93.0956 -53.0593 -93.0956 -4476.3 11.3739 -53.0593 11.3739 -4050.69 GPRESSURE: 3096 -4444.69 -91.2264 -50.9815 -93.2316 -4487.45 8.75296 -57.0151 10.6558 -4058.42 ENERGY: 3096 2589.3081 3616.7638 5547.5216 9.5814 -90969.3053 2310.7065 0.0000 0.0000 0.0000 -76895.4239 0.0000 -76895.4239 -76895.4239 0.0000 -4321.0359 -4330.1876 329585.6008 -4321.0359 -4330.1876 PRESSURE: 3097 -4416.06 -91.2784 -47.9665 -91.2784 -4457.4 9.2842 -47.9665 9.2842 -4045.57 GPRESSURE: 3097 -4437.69 -88.7793 -47.3635 -93.4127 -4481.39 6.93151 -52.4472 6.2198 -4064.17 ENERGY: 3097 2588.3667 3621.5302 5547.4432 9.7459 -90970.3895 2311.5020 0.0000 0.0000 0.0000 -76891.8014 0.0000 -76891.8014 -76891.8014 0.0000 -4306.3463 -4327.7511 329585.6008 -4306.3463 -4327.7511 LINE MINIMIZER BRACKET: DX 0.000662222 0.00132444 DU -0.0290178 3.62252 DUDX -1039.6 826.043 4584.47 PRESSURE: 3098 -4441.28 -93.5495 -54.2615 -93.5495 -4481.12 11.8577 -54.2615 11.8577 -4052.26 GPRESSURE: 3098 -4446.39 -91.8271 -51.8365 -93.2078 -4488.84 9.16255 -58.0942 11.6859 -4057.04 ENERGY: 3098 2590.0099 3615.8155 5547.5481 9.5549 -90969.0302 2310.5773 0.0000 0.0000 0.0000 -76895.5245 0.0000 -76895.5245 -76895.5245 0.0000 -4324.8852 -4330.7566 329585.6008 -4324.8852 -4330.7566 LINE MINIMIZER BRACKET: DX 0.000347791 0.000314432 DU -0.129597 0.100579 DUDX -1039.6 -60.8005 826.043 PRESSURE: 3099 -4440.74 -93.4925 -54.1367 -93.4925 -4480.63 11.8072 -54.1367 11.8072 -4052.08 GPRESSURE: 3099 -4446.2 -91.7543 -51.7472 -93.1975 -4488.7 9.1199 -57.9813 11.5811 -4057.17 ENERGY: 3099 2589.9315 3615.9072 5547.5453 9.5573 -90969.0498 2310.5892 0.0000 0.0000 0.0000 -76895.5193 0.0000 -76895.5193 -76895.5193 0.0000 -4324.4843 -4330.6900 329585.6008 -4324.4843 -4330.6900 LINE MINIMIZER BRACKET: DX 0.000347791 3.14432e-05 DU -0.129597 0.00527094 DUDX -1039.6 -60.8005 27.8252 PRESSURE: 3100 -4441.2 -93.5432 -54.2449 -93.5432 -4481.05 11.8543 -54.2449 11.8543 -4052.23 GPRESSURE: 3100 -4446.36 -91.8188 -51.8248 -93.2078 -4488.82 9.16003 -58.0792 11.6752 -4057.05 TIMING: 3100 CPU: 447.829, 0.144027/step Wall: 447.829, 0.144027/step, 0.0360068 hours remaining, 2578.867188 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 2589.9994 3615.8277 5547.5477 9.5552 -90969.0292 2310.5788 0.0000 0.0000 0.0000 -76895.5203 0.0000 -76895.5203 -76895.5203 0.0000 -4324.8274 -4330.7436 329585.6008 -4324.8274 -4330.7436 LINE MINIMIZER BRACKET: DX 0.000347791 4.18448e-06 DU -0.129597 0.00422555 DUDX -1039.6 -60.8005 -49.0314 PRESSURE: 3101 -4441.28 -93.5495 -54.2615 -93.5495 -4481.12 11.8577 -54.2615 11.8577 -4052.26 GPRESSURE: 3101 -4446.39 -91.8271 -51.8365 -93.2078 -4488.84 9.16255 -58.0942 11.6859 -4057.04 ENERGY: 3101 2590.0099 3615.8155 5547.5481 9.5549 -90969.0303 2310.5773 0.0000 0.0000 0.0000 -76895.5245 0.0000 -76895.5245 -76895.5245 0.0000 -4324.8852 -4330.7566 329585.6008 -4324.8852 -4330.7566 LINE MINIMIZER REDUCING GRADIENT FROM 2936.88 TO 2.93688 PRESSURE: 3102 -4444.28 -91.9552 -55.6638 -91.9552 -4480.65 11.6835 -55.6638 11.6835 -4045.2 GPRESSURE: 3102 -4449.28 -91.0507 -53.3807 -93.7119 -4488.94 10.316 -58.8547 11.3863 -4051.65 ENERGY: 3102 2589.6948 3617.8314 5547.4997 9.5591 -90971.9414 2310.5945 0.0000 0.0000 0.0000 -76896.7618 0.0000 -76896.7618 -76896.7618 0.0000 -4323.3777 -4329.9568 329585.6008 -4323.3777 -4329.9568 PRESSURE: 3103 -4448.05 -90.36 -57.0335 -90.36 -4480.78 11.4831 -57.0335 11.4831 -4038.74 GPRESSURE: 3103 -4452.3 -90.278 -54.907 -94.2144 -4488.97 11.4237 -59.5934 11.0411 -4046.23 ENERGY: 3103 2590.3315 3620.1794 5547.4696 9.5902 -90974.8111 2310.6991 0.0000 0.0000 0.0000 -76896.5413 0.0000 -76896.5413 -76896.5413 0.0000 -4322.5207 -4329.1671 329585.6008 -4322.5207 -4329.1671 LINE MINIMIZER BRACKET: DX 0.000650388 0.000650388 DU -1.2373 0.220555 DUDX -2936.88 -791.06 1359.73 PRESSURE: 3104 -4445.52 -91.3723 -56.1361 -91.3723 -4480.63 11.6299 -56.1361 11.6299 -4042.82 GPRESSURE: 3104 -4450.33 -90.7558 -53.9058 -93.8639 -4488.97 10.7226 -59.1059 11.2848 -4049.71 ENERGY: 3104 2589.8094 3618.6154 5547.4871 9.5669 -90972.9400 2310.6210 0.0000 0.0000 0.0000 -76896.8402 0.0000 -76896.8402 -76896.8402 0.0000 -4322.9917 -4329.6684 329585.6008 -4322.9917 -4329.6684 LINE MINIMIZER BRACKET: DX 0.000227619 0.00042277 DU -0.0783992 0.298954 DUDX -791.06 -38.9974 1359.73 PRESSURE: 3105 -4445.77 -91.2611 -56.2144 -91.2611 -4480.65 11.623 -56.2144 11.623 -4042.4 GPRESSURE: 3105 -4450.54 -90.6972 -53.9943 -93.8883 -4488.98 10.8012 -59.1428 11.2696 -4049.36 ENERGY: 3105 2589.8435 3618.7655 5547.4850 9.5687 -90973.1337 2310.6271 0.0000 0.0000 0.0000 -76896.8438 0.0000 -76896.8438 -76896.8438 0.0000 -4322.9390 -4329.6246 329585.6008 -4322.9390 -4329.6246 LINE MINIMIZER BRACKET: DX 4.2277e-05 0.000380493 DU -0.00359878 0.302553 DUDX -38.9974 100.774 1359.73 PRESSURE: 3106 -4445.69 -91.2857 -56.1935 -91.2857 -4480.64 11.6286 -56.1935 11.6286 -4042.51 GPRESSURE: 3106 -4450.47 -90.7073 -53.9707 -93.876 -4488.97 10.7834 -59.1335 11.2771 -4049.45 ENERGY: 3106 2589.8339 3618.7247 5547.4856 9.5682 -90973.0748 2310.6254 0.0000 0.0000 0.0000 -76896.8371 0.0000 -76896.8371 -76896.8371 0.0000 -4322.9455 -4329.6289 329585.6008 -4322.9455 -4329.6289 LINE MINIMIZER BRACKET: DX 1.1459e-05 0.000380493 DU -0.00677373 0.302553 DUDX 62.8877 100.774 1359.73 PRESSURE: 3107 -4445.77 -91.2611 -56.2144 -91.2611 -4480.65 11.623 -56.2144 11.623 -4042.4 GPRESSURE: 3107 -4450.54 -90.6972 -53.9943 -93.8883 -4488.98 10.8012 -59.1428 11.2696 -4049.36 ENERGY: 3107 2589.8435 3618.7655 5547.4850 9.5687 -90973.1337 2310.6271 0.0000 0.0000 0.0000 -76896.8438 0.0000 -76896.8438 -76896.8438 0.0000 -4322.9390 -4329.6246 329585.6008 -4322.9390 -4329.6246 LINE MINIMIZER REDUCING GRADIENT FROM 2657.41 TO 2.65741 PRESSURE: 3108 -4448.17 -91.3043 -56.4211 -91.3043 -4482.28 11.7938 -56.4211 11.7938 -4045.16 GPRESSURE: 3108 -4451.03 -91.0759 -54.3246 -94.1504 -4489 11.6989 -58.9022 11.8015 -4049.99 ENERGY: 3108 2590.2226 3619.4835 5547.4666 9.5745 -90974.9939 2310.6416 0.0000 0.0000 0.0000 -76897.6052 0.0000 -76897.6052 -76897.6052 0.0000 -4325.2028 -4330.0046 329585.6008 -4325.2028 -4330.0046 PRESSURE: 3109 -4450.66 -91.3982 -56.587 -91.3982 -4484.02 11.9618 -56.587 11.9618 -4048 GPRESSURE: 3109 -4451.45 -91.5005 -54.6126 -94.4649 -4488.97 12.591 -58.6276 12.3237 -4050.57 ENERGY: 3109 2590.7402 3620.2605 5547.4520 9.5847 -90976.8026 2310.6747 0.0000 0.0000 0.0000 -76898.0906 0.0000 -76898.0906 -76898.0906 0.0000 -4327.5601 -4330.3269 329585.6008 -4327.5601 -4330.3269 PRESSURE: 3110 -4456.17 -91.5028 -56.9302 -91.5028 -4488.2 12.33 -56.9302 12.33 -4054.28 GPRESSURE: 3110 -4452.37 -92.2645 -55.2192 -95.0079 -4489.14 14.3938 -58.1005 13.387 -4051.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2592.1914 3621.9917 5547.4341 9.6181 -90980.5473 2310.7980 0.0000 0.0000 0.0000 -76898.5142 0.0000 -76898.5142 -76898.5142 0.0000 -4332.8847 -4331.1288 329585.6008 -4332.8847 -4331.1288 PRESSURE: 3111 -4468.93 -91.6954 -57.5823 -91.6954 -4498.5 13.2764 -57.5823 13.2764 -4068.6 GPRESSURE: 3111 -4454.17 -93.7603 -56.4555 -96.0655 -4489.54 18.1521 -57.0685 15.6543 -4054.5 ENERGY: 3111 2596.7597 3626.1630 5547.4434 9.7373 -90988.0112 2311.2788 0.0000 0.0000 0.0000 -76896.6291 0.0000 -76896.6291 -76896.6291 0.0000 -4345.3414 -4332.7360 329585.6008 -4345.3414 -4332.7360 LINE MINIMIZER BRACKET: DX 0.000656719 0.00131344 DU -0.423639 1.88513 DUDX -1311.9 36.7011 2747.27 PRESSURE: 3112 -4455.61 -91.5049 -56.8831 -91.5049 -4487.77 12.2891 -56.8831 12.2891 -4053.63 GPRESSURE: 3112 -4452.29 -92.2012 -55.1445 -94.9668 -4489.14 14.2116 -58.1386 13.2787 -4051.75 ENERGY: 3112 2592.0213 3621.8079 5547.4352 9.6139 -90980.1829 2310.7822 0.0000 0.0000 0.0000 -76898.5225 0.0000 -76898.5225 -76898.5225 0.0000 -4332.3364 -4331.0594 329585.6008 -4332.3364 -4331.0594 LINE MINIMIZER BRACKET: DX 0.000591047 6.56719e-05 DU -0.431887 0.00824781 DUDX -1311.9 -98.3447 36.7011 PRESSURE: 3113 -4455.75 -91.5006 -56.9026 -91.5006 -4487.87 12.3049 -56.9026 12.3049 -4053.79 GPRESSURE: 3113 -4452.33 -92.2114 -55.1703 -94.9722 -4489.15 14.2585 -58.1391 13.3091 -4051.79 ENERGY: 3113 2592.0582 3621.8481 5547.4349 9.6148 -90980.2756 2310.7856 0.0000 0.0000 0.0000 -76898.5341 0.0000 -76898.5341 -76898.5341 0.0000 -4332.4712 -4331.0890 329585.6008 -4332.4712 -4331.0890 LINE MINIMIZER BRACKET: DX 1.44204e-05 5.12515e-05 DU -0.0116547 0.0199025 DUDX -98.3447 -68.7144 36.7011 PRESSURE: 3114 -4455.8 -91.5038 -56.9044 -91.5038 -4487.92 12.3119 -56.9044 12.3119 -4053.84 GPRESSURE: 3114 -4452.33 -92.2198 -55.1742 -94.9791 -4489.15 14.2764 -58.134 13.3213 -4051.81 ENERGY: 3114 2592.0713 3621.8623 5547.4348 9.6152 -90980.3074 2310.7868 0.0000 0.0000 0.0000 -76898.5370 0.0000 -76898.5370 -76898.5370 0.0000 -4332.5178 -4331.0982 329585.6008 -4332.5178 -4331.0982 LINE MINIMIZER BRACKET: DX 5.12515e-06 4.61263e-05 DU -0.00283498 0.0227375 DUDX -68.7144 -58.1684 36.7011 PRESSURE: 3115 -4455.84 -91.4985 -56.902 -91.4985 -4487.94 12.3116 -56.902 12.3116 -4053.89 GPRESSURE: 3115 -4452.34 -92.2191 -55.1734 -94.9768 -4489.15 14.2858 -58.1255 13.3259 -4051.81 ENERGY: 3115 2592.0832 3621.8752 5547.4347 9.6154 -90980.3323 2310.7879 0.0000 0.0000 0.0000 -76898.5358 0.0000 -76898.5358 -76898.5358 0.0000 -4332.5554 -4331.1024 329585.6008 -4332.5554 -4331.1024 LINE MINIMIZER BRACKET: DX 5.12515e-06 4.61263e-06 DU -0.00283498 0.00119045 DUDX -68.7144 -58.1684 -48.6782 PRESSURE: 3116 -4455.8 -91.5038 -56.9044 -91.5038 -4487.92 12.3119 -56.9044 12.3119 -4053.84 GPRESSURE: 3116 -4452.33 -92.2198 -55.1742 -94.9791 -4489.15 14.2764 -58.134 13.3213 -4051.81 ENERGY: 3116 2592.0713 3621.8623 5547.4348 9.6152 -90980.3074 2310.7868 0.0000 0.0000 0.0000 -76898.5370 0.0000 -76898.5370 -76898.5370 0.0000 -4332.5178 -4331.0982 329585.6008 -4332.5178 -4331.0982 LINE MINIMIZER REDUCING GRADIENT FROM 2781.6 TO 2.7816 PRESSURE: 3117 -4450.95 -90.2183 -56.3613 -90.2183 -4486.29 11.4698 -56.3613 11.4698 -4058.62 GPRESSURE: 3117 -4451.46 -91.6809 -56.2602 -93.8757 -4490 13.9227 -58.4656 11.8588 -4058.11 ENERGY: 3117 2591.1127 3621.1924 5547.3463 9.6199 -90980.1803 2311.0940 0.0000 0.0000 0.0000 -76899.8150 0.0000 -76899.8150 -76899.8150 0.0000 -4331.9541 -4333.1898 329585.6008 -4331.9541 -4333.1898 PRESSURE: 3118 -4446.74 -88.9655 -55.801 -88.9655 -4485.32 10.6697 -55.801 10.6697 -4064.07 GPRESSURE: 3118 -4450.64 -91.1868 -57.3423 -92.8214 -4490.89 13.5855 -58.7824 10.4073 -4064.49 ENERGY: 3118 2590.8286 3620.7401 5547.2690 9.6367 -90980.0883 2311.4705 0.0000 0.0000 0.0000 -76900.1434 0.0000 -76900.1434 -76900.1434 0.0000 -4332.0444 -4335.3428 329585.6008 -4332.0444 -4335.3428 PRESSURE: 3119 -4440.41 -86.4383 -54.781 -86.4383 -4485.08 8.99117 -54.781 8.99117 -4076.92 GPRESSURE: 3119 -4449.33 -90.2153 -59.6255 -90.7458 -4492.53 12.7641 -59.5332 7.33313 -4077.45 ENERGY: 3119 2592.2864 3620.4889 5547.1482 9.7061 -90979.9704 2312.4385 0.0000 0.0000 0.0000 -76897.9023 0.0000 -76897.9023 -76897.9023 0.0000 -4334.1346 -4339.7717 329585.6008 -4334.1346 -4339.7717 LINE MINIMIZER BRACKET: DX 0.000650883 0.00130177 DU -0.328357 2.24106 DUDX -1292.85 199.324 3195.53 PRESSURE: 3120 -4447.3 -89.1434 -55.8707 -89.1434 -4485.43 10.7646 -55.8707 10.7646 -4063.26 GPRESSURE: 3120 -4450.76 -91.2542 -57.1786 -92.9709 -4490.78 13.6154 -58.7275 10.5961 -4063.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2590.8278 3620.7909 5547.2792 9.6336 -90980.1039 2311.4129 0.0000 0.0000 0.0000 -76900.1594 0.0000 -76900.1594 -76900.1594 0.0000 -4331.9974 -4335.0397 329585.6008 -4331.9974 -4335.0397 LINE MINIMIZER BRACKET: DX 0.000558715 9.21683e-05 DU -0.344412 0.0160545 DUDX -1292.85 -12.1572 199.324 PRESSURE: 3121 -4447.24 -89.1296 -55.8649 -89.1296 -4485.42 10.7533 -55.8649 10.7533 -4063.34 GPRESSURE: 3121 -4450.75 -91.2515 -57.1964 -92.9597 -4490.79 13.6102 -58.7341 10.5753 -4063.67 ENERGY: 3121 2590.8273 3620.7856 5547.2782 9.6339 -90980.1007 2311.4186 0.0000 0.0000 0.0000 -76900.1570 0.0000 -76900.1570 -76900.1570 0.0000 -4331.9997 -4335.0685 329585.6008 -4331.9997 -4335.0685 LINE MINIMIZER BRACKET: DX 0.000558715 9.21683e-06 DU -0.344412 0.00237377 DUDX -1292.85 -12.1572 8.98386 PRESSURE: 3122 -4447.29 -89.1416 -55.871 -89.1416 -4485.43 10.7632 -55.871 10.7632 -4063.27 GPRESSURE: 3122 -4450.75 -91.2533 -57.1813 -92.9694 -4490.78 13.6147 -58.7289 10.5937 -4063.59 ENERGY: 3122 2590.8278 3620.7904 5547.2791 9.6336 -90980.1032 2311.4135 0.0000 0.0000 0.0000 -76900.1588 0.0000 -76900.1588 -76900.1588 0.0000 -4331.9973 -4335.0422 329585.6008 -4331.9973 -4335.0422 LINE MINIMIZER BRACKET: DX 0.000558715 9.21683e-07 DU -0.344412 0.000627625 DUDX -1292.85 -12.1572 -10.042 PRESSURE: 3123 -4447.3 -89.1434 -55.8707 -89.1434 -4485.43 10.7646 -55.8707 10.7646 -4063.26 GPRESSURE: 3123 -4450.76 -91.2542 -57.1786 -92.9709 -4490.78 13.6154 -58.7275 10.5961 -4063.58 ENERGY: 3123 2590.8278 3620.7909 5547.2792 9.6336 -90980.1039 2311.4129 0.0000 0.0000 0.0000 -76900.1594 0.0000 -76900.1594 -76900.1594 0.0000 -4331.9974 -4335.0397 329585.6008 -4331.9974 -4335.0397 LINE MINIMIZER REDUCING GRADIENT FROM 3325.95 TO 3.32595 PRESSURE: 3124 -4449.83 -88.7001 -55.1531 -88.7001 -4486.93 11.03 -55.1531 11.03 -4056.51 GPRESSURE: 3124 -4456.98 -91.6171 -57.1639 -93.3508 -4494.26 14.2936 -58.1196 10.4653 -4060.57 ENERGY: 3124 2589.9190 3618.9622 5547.1781 9.5974 -90978.7058 2311.5800 0.0000 0.0000 0.0000 -76901.4690 0.0000 -76901.4690 -76901.4690 0.0000 -4331.0897 -4337.2726 329585.6008 -4331.0897 -4337.2726 PRESSURE: 3125 -4453.13 -88.3296 -54.4552 -88.3296 -4489.22 11.2192 -54.4552 11.2192 -4050.5 GPRESSURE: 3125 -4463.29 -92.0542 -57.1707 -93.8152 -4497.83 14.8563 -57.5375 10.2143 -4057.63 ENERGY: 3125 2589.8402 3617.4020 5547.0894 9.5811 -90977.3392 2311.8322 0.0000 0.0000 0.0000 -76901.5943 0.0000 -76901.5943 -76901.5943 0.0000 -4330.9504 -4339.5837 329585.6008 -4330.9504 -4339.5837 PRESSURE: 3126 -4461.71 -87.6575 -52.9046 -87.6575 -4496.18 11.6777 -52.9046 11.6777 -4040.86 GPRESSURE: 3126 -4475.84 -93.0473 -57.0629 -94.8607 -4505.18 15.9496 -56.2274 9.65312 -4052.11 ENERGY: 3126 2592.1756 3615.0873 5546.9501 9.6073 -90974.6578 2312.6013 0.0000 0.0000 0.0000 -76898.2363 0.0000 -76898.2363 -76898.2363 0.0000 -4332.9179 -4344.3766 329585.6008 -4332.9179 -4344.3766 LINE MINIMIZER BRACKET: DX 0.000584102 0.0011682 DU -0.12528 3.35806 DUDX -1277.14 776.337 4901.45 PRESSURE: 3127 -4451.77 -88.4599 -54.7419 -88.4599 -4488.26 11.143 -54.7419 11.143 -4052.77 GPRESSURE: 3127 -4460.83 -91.8666 -57.1808 -93.6199 -4496.46 14.6367 -57.7783 10.3135 -4058.78 ENERGY: 3127 2589.7722 3617.9812 5547.1227 9.5851 -90977.8895 2311.7231 0.0000 0.0000 0.0000 -76901.7052 0.0000 -76901.7052 -76901.7052 0.0000 -4330.9355 -4338.6906 329585.6008 -4330.9355 -4338.6906 LINE MINIMIZER BRACKET: DX 0.000355271 0.000228831 DU -0.236198 0.110918 DUDX -1277.14 -28.9348 776.337 PRESSURE: 3128 -4451.91 -88.4525 -54.714 -88.4525 -4488.36 11.155 -54.714 11.155 -4052.56 GPRESSURE: 3128 -4461.09 -91.891 -57.181 -93.6451 -4496.61 14.6635 -57.7547 10.3079 -4058.68 ENERGY: 3128 2589.7732 3617.9214 5547.1192 9.5846 -90977.8445 2311.7334 0.0000 0.0000 0.0000 -76901.7125 0.0000 -76901.7125 -76901.7125 0.0000 -4330.9436 -4338.7916 329585.6008 -4330.9436 -4338.7916 LINE MINIMIZER BRACKET: DX 2.28831e-05 0.000205948 DU -0.00731069 0.118228 DUDX -28.9348 51.5459 776.337 PRESSURE: 3129 -4451.89 -88.4536 -54.717 -88.4536 -4488.35 11.1504 -54.717 11.1504 -4052.57 GPRESSURE: 3129 -4461.06 -91.8887 -57.1814 -93.643 -4496.59 14.6574 -57.7573 10.3048 -4058.68 ENERGY: 3129 2589.7731 3617.9274 5547.1196 9.5846 -90977.8451 2311.7324 0.0000 0.0000 0.0000 -76901.7080 0.0000 -76901.7080 -76901.7080 0.0000 -4330.9381 -4338.7768 329585.6008 -4330.9381 -4338.7768 LINE MINIMIZER BRACKET: DX 2.28831e-06 0.000205948 DU -0.00457649 0.118228 DUDX 43.4926 51.5459 776.337 PRESSURE: 3130 -4451.91 -88.4525 -54.714 -88.4525 -4488.36 11.155 -54.714 11.155 -4052.56 GPRESSURE: 3130 -4461.09 -91.891 -57.181 -93.6451 -4496.61 14.6635 -57.7547 10.3079 -4058.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2589.7732 3617.9214 5547.1192 9.5846 -90977.8445 2311.7334 0.0000 0.0000 0.0000 -76901.7125 0.0000 -76901.7125 -76901.7125 0.0000 -4330.9436 -4338.7916 329585.6008 -4330.9436 -4338.7916 LINE MINIMIZER REDUCING GRADIENT FROM 3355.17 TO 3.35517 PRESSURE: 3131 -4450.7 -85.3886 -55.5592 -85.3886 -4488.76 10.0186 -55.5592 10.0186 -4055.46 GPRESSURE: 3131 -4455.7 -89.0533 -57.3137 -90.9029 -4492.44 13.799 -57.1985 9.47823 -4057.35 ENERGY: 3131 2590.7416 3615.8457 5547.0167 9.5523 -90978.0233 2311.8182 0.0000 0.0000 0.0000 -76903.0488 0.0000 -76903.0488 -76903.0488 0.0000 -4331.6390 -4335.1607 329585.6008 -4331.6390 -4335.1607 PRESSURE: 3132 -4450.33 -82.4006 -56.4091 -82.4006 -4490.03 8.92467 -56.4091 8.92467 -4059.15 GPRESSURE: 3132 -4450.44 -86.3034 -57.4492 -88.2567 -4488.42 12.9396 -56.6457 8.63867 -4056.13 ENERGY: 3132 2592.3882 3614.0001 5546.9252 9.5378 -90978.3117 2311.9925 0.0000 0.0000 0.0000 -76903.4679 0.0000 -76903.4679 -76903.4679 0.0000 -4333.1723 -4331.6657 329585.6008 -4333.1723 -4331.6657 PRESSURE: 3133 -4451.79 -76.3979 -58.1337 -76.3979 -4494.73 6.89986 -58.1337 6.89986 -4068.56 GPRESSURE: 3133 -4439.97 -80.8242 -57.7436 -82.9873 -4480.38 11.2704 -55.5441 6.9861 -4053.71 ENERGY: 3133 2597.7201 3611.0001 5546.7754 9.5616 -90978.8908 2312.6197 0.0000 0.0000 0.0000 -76901.2139 0.0000 -76901.2139 -76901.2139 0.0000 -4338.3613 -4324.6855 329585.6008 -4338.3613 -4324.6855 LINE MINIMIZER BRACKET: DX 0.000572778 0.00114556 DU -0.419178 2.25405 DUDX -1598.73 163.062 3706.75 PRESSURE: 3134 -4450.36 -82.6967 -56.3053 -82.6967 -4489.89 9.01441 -56.3053 9.01441 -4058.76 GPRESSURE: 3134 -4450.99 -86.5745 -57.4172 -88.5172 -4488.85 13.0072 -56.6825 8.70606 -4056.26 ENERGY: 3134 2592.1930 3614.1743 5546.9338 9.5384 -90978.2971 2311.9710 0.0000 0.0000 0.0000 -76903.4866 0.0000 -76903.4866 -76903.4866 0.0000 -4333.0038 -4332.0319 329585.6008 -4333.0038 -4332.0319 LINE MINIMIZER BRACKET: DX 0.0005155 5.72778e-05 DU -0.437798 0.0186202 DUDX -1598.73 -13.3993 163.062 PRESSURE: 3135 -4450.37 -82.667 -56.3193 -82.667 -4489.91 9.00526 -56.3193 9.00526 -4058.8 GPRESSURE: 3135 -4450.94 -86.5471 -57.4237 -88.4909 -4488.8 12.9999 -56.6826 8.69937 -4056.25 ENERGY: 3135 2592.2122 3614.1567 5546.9330 9.5384 -90978.3025 2311.9731 0.0000 0.0000 0.0000 -76903.4891 0.0000 -76903.4891 -76903.4891 0.0000 -4333.0248 -4332.0001 329585.6008 -4333.0248 -4332.0001 LINE MINIMIZER BRACKET: DX 5.72778e-06 5.155e-05 DU -0.00252085 0.021141 DUDX -13.3993 4.26768 163.062 PRESSURE: 3136 -4450.37 -82.6705 -56.3188 -82.6705 -4489.91 9.00532 -56.3188 9.00532 -4058.8 GPRESSURE: 3136 -4450.95 -86.5503 -57.4239 -88.494 -4488.81 12.9997 -56.6834 8.6992 -4056.25 ENERGY: 3136 2592.2103 3614.1585 5546.9330 9.5384 -90978.3028 2311.9729 0.0000 0.0000 0.0000 -76903.4897 0.0000 -76903.4897 -76903.4897 0.0000 -4333.0237 -4332.0043 329585.6008 -4333.0237 -4332.0043 LINE MINIMIZER BRACKET: DX 5.155e-06 5.72778e-07 DU -0.00310712 0.00058627 DUDX -13.3993 2.4993 4.26768 LINE MINIMIZER REDUCING GRADIENT FROM 3227.17 TO 3.22717 PRESSURE: 3137 -4456.43 -84.146 -56.1577 -84.146 -4498.13 7.86907 -56.1577 7.86907 -4065.96 GPRESSURE: 3137 -4449.98 -86.7913 -57.3813 -88.7312 -4490.17 11.6 -56.2212 7.19487 -4056.87 ENERGY: 3137 2594.3663 3612.5974 5546.8731 9.5235 -90980.3637 2312.1766 0.0000 0.0000 0.0000 -76904.8267 0.0000 -76904.8267 -76904.8267 0.0000 -4340.1740 -4332.3374 329585.6008 -4340.1740 -4332.3374 PRESSURE: 3138 -4463.24 -85.6269 -55.9741 -85.6269 -4507.07 6.75206 -55.9741 6.75206 -4073.8 GPRESSURE: 3138 -4449.12 -87.0513 -57.3239 -88.9896 -4491.57 10.1911 -55.7511 5.67845 -4057.52 ENERGY: 3138 2597.2316 3611.2892 5546.8229 9.5175 -90982.4554 2312.4631 0.0000 0.0000 0.0000 -76905.1312 0.0000 -76905.1312 -76905.1312 0.0000 -4348.0350 -4332.7332 329585.6008 -4348.0350 -4332.7332 PRESSURE: 3139 -4478.89 -88.4748 -55.5243 -88.4748 -4527.02 4.52082 -55.5243 4.52082 -4091.6 GPRESSURE: 3139 -4447.48 -87.5066 -57.1466 -89.4547 -4494.38 7.29984 -54.7464 2.55538 -4059.05 ENERGY: 3139 2605.0915 3609.4323 5546.7516 9.5318 -90986.6925 2313.2930 0.0000 0.0000 0.0000 -76902.5922 0.0000 -76902.5922 -76902.5922 0.0000 -4365.8360 -4333.6387 329585.6008 -4365.8360 -4333.6387 LINE MINIMIZER BRACKET: DX 0.000582761 0.00116552 DU -0.3045 2.53899 DUDX -1434.12 363.486 3975.49 PRESSURE: 3140 -4461.74 -85.3084 -56.0034 -85.3084 -4505.18 6.98591 -56.0034 6.98591 -4072.11 GPRESSURE: 3140 -4449.24 -86.9821 -57.3266 -88.9218 -4491.28 10.485 -55.8379 5.99821 -4057.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2596.5860 3611.5369 5546.8324 9.5180 -90982.0053 2312.3975 0.0000 0.0000 0.0000 -76905.1345 0.0000 -76905.1345 -76905.1345 0.0000 -4346.3430 -4332.6256 329585.6008 -4346.3430 -4332.6256 LINE MINIMIZER BRACKET: DX 0.000463221 0.000119541 DU -0.307789 0.00328942 DUDX -1434.12 -5.71252 363.486 PRESSURE: 3141 -4461.88 -85.3378 -55.9973 -85.3378 -4505.37 6.96512 -55.9973 6.96512 -4072.29 GPRESSURE: 3141 -4449.22 -86.9873 -57.3228 -88.9264 -4491.31 10.4583 -55.8263 5.9692 -4057.38 ENERGY: 3141 2596.6492 3611.5116 5546.8314 9.5179 -90982.0535 2312.4039 0.0000 0.0000 0.0000 -76905.1393 0.0000 -76905.1393 -76905.1393 0.0000 -4346.5146 -4332.6401 329585.6008 -4346.5146 -4332.6401 LINE MINIMIZER BRACKET: DX 1.19541e-05 0.000107587 DU -0.00488547 0.00817488 DUDX -5.71252 31.1311 363.486 PRESSURE: 3142 -4461.86 -85.335 -55.9962 -85.335 -4505.36 6.96371 -55.9962 6.96371 -4072.27 GPRESSURE: 3142 -4449.22 -86.9869 -57.3216 -88.926 -4491.31 10.4573 -55.8259 5.96854 -4057.38 ENERGY: 3142 2596.6429 3611.5142 5546.8315 9.5179 -90982.0486 2312.4033 0.0000 0.0000 0.0000 -76905.1388 0.0000 -76905.1388 -76905.1388 0.0000 -4346.4974 -4332.6386 329585.6008 -4346.4974 -4332.6386 LINE MINIMIZER BRACKET: DX 1.19541e-06 0.000107587 DU -0.000526876 0.00817488 DUDX 27.4554 31.1311 363.486 PRESSURE: 3143 -4461.88 -85.3378 -55.9973 -85.3378 -4505.37 6.96512 -55.9973 6.96512 -4072.29 GPRESSURE: 3143 -4449.22 -86.9873 -57.3228 -88.9264 -4491.31 10.4583 -55.8263 5.9692 -4057.38 ENERGY: 3143 2596.6492 3611.5116 5546.8314 9.5179 -90982.0535 2312.4039 0.0000 0.0000 0.0000 -76905.1393 0.0000 -76905.1393 -76905.1393 0.0000 -4346.5146 -4332.6401 329585.6008 -4346.5146 -4332.6401 LINE MINIMIZER REDUCING GRADIENT FROM 3203.59 TO 3.20359 PRESSURE: 3144 -4464.28 -86.627 -54.1558 -86.627 -4509.58 8.01434 -54.1558 8.01434 -4065.59 GPRESSURE: 3144 -4451.01 -87.046 -56.3422 -89.0628 -4494.58 11.2062 -54.569 6.65119 -4051.1 ENERGY: 3144 2597.1003 3610.3630 5546.7989 9.4969 -90982.9042 2312.6673 0.0000 0.0000 0.0000 -76906.4778 0.0000 -76906.4778 -76906.4778 0.0000 -4346.4860 -4332.2331 329585.6008 -4346.4860 -4332.2331 PRESSURE: 3145 -4467.28 -87.8109 -52.303 -87.8109 -4514.53 9.0361 -52.303 9.0361 -4059.67 GPRESSURE: 3145 -4452.76 -87.0191 -55.347 -89.1214 -4497.92 11.8812 -53.2879 7.25959 -4044.98 ENERGY: 3145 2598.2363 3609.4790 5546.7775 9.4918 -90983.7830 2313.0086 0.0000 0.0000 0.0000 -76906.7899 0.0000 -76906.7899 -76906.7899 0.0000 -4347.1579 -4331.8873 329585.6008 -4347.1579 -4331.8873 PRESSURE: 3146 -4475.12 -90.1777 -48.65 -90.1777 -4526.31 11.3374 -48.65 11.3374 -4049.6 GPRESSURE: 3146 -4456.17 -87.0094 -53.3805 -89.2745 -4504.53 13.3742 -50.7676 8.59581 -4032.69 ENERGY: 3146 2602.5613 3608.5044 5546.7674 9.5299 -90985.4103 2313.9324 0.0000 0.0000 0.0000 -76904.1150 0.0000 -76904.1150 -76904.1150 0.0000 -4350.3449 -4331.1279 329585.6008 -4350.3449 -4331.1279 LINE MINIMIZER BRACKET: DX 0.000576006 0.00115201 DU -0.312107 2.67486 DUDX -1405.78 393.269 4001.32 PRESSURE: 3147 -4466.58 -87.5626 -52.6921 -87.5626 -4513.44 8.82013 -52.6921 8.82013 -4060.83 GPRESSURE: 3147 -4452.37 -87.0248 -55.5557 -89.1094 -4497.23 11.7398 -53.5571 7.13356 -4046.24 ENERGY: 3147 2597.9406 3609.6429 5546.7811 9.4916 -90983.5889 2312.9303 0.0000 0.0000 0.0000 -76906.8025 0.0000 -76906.8025 -76906.8025 0.0000 -4346.9503 -4331.9463 329585.6008 -4346.9503 -4331.9463 LINE MINIMIZER BRACKET: DX 0.000454884 0.000121122 DU -0.324792 0.0126846 DUDX -1405.78 14.7891 393.269 PRESSURE: 3148 -4466.35 -87.4855 -52.84 -87.4855 -4513.04 8.72351 -52.84 8.72351 -4061.3 GPRESSURE: 3148 -4452.26 -87.0427 -55.6357 -89.1219 -4496.97 11.6708 -53.6603 7.07063 -4046.73 ENERGY: 3148 2597.8373 3609.7075 5546.7825 9.4916 -90983.5306 2312.9018 0.0000 0.0000 0.0000 -76906.8098 0.0000 -76906.8098 -76906.8098 0.0000 -4346.8970 -4331.9866 329585.6008 -4346.8970 -4331.9866 LINE MINIMIZER BRACKET: DX 0.000409396 4.54884e-05 DU -0.332065 0.00727369 DUDX -1405.78 -127.311 14.7891 PRESSURE: 3149 -4466.41 -87.5003 -52.8081 -87.5003 -4513.13 8.7431 -52.8081 8.7431 -4061.2 GPRESSURE: 3149 -4452.29 -87.0363 -55.6189 -89.1171 -4497.02 11.6844 -53.6382 7.08248 -4046.63 ENERGY: 3149 2597.8598 3609.6930 5546.7822 9.4916 -90983.5457 2312.9080 0.0000 0.0000 0.0000 -76906.8110 0.0000 -76906.8110 -76906.8110 0.0000 -4346.9111 -4331.9805 329585.6008 -4346.9111 -4331.9805 LINE MINIMIZER BRACKET: DX 1.00817e-05 3.54068e-05 DU -0.00116389 0.00843758 DUDX -127.311 -95.8343 14.7891 PRESSURE: 3150 -4466.43 -87.5046 -52.7932 -87.5046 -4513.17 8.75556 -52.7932 8.75556 -4061.14 GPRESSURE: 3150 -4452.3 -87.0301 -55.6118 -89.1114 -4497.05 11.6938 -53.6283 7.09113 -4046.57 TIMING: 3150 CPU: 455.032, 0.144056/step Wall: 455.032, 0.144056/step, 0.0340133 hours remaining, 2578.492188 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 2597.8713 3609.6858 5546.7820 9.4916 -90983.5486 2312.9112 0.0000 0.0000 0.0000 -76906.8067 0.0000 -76906.8067 -76906.8067 0.0000 -4346.9126 -4331.9717 329585.6008 -4346.9126 -4331.9717 LINE MINIMIZER BRACKET: DX 1.00817e-05 5.0775e-06 DU -0.00116389 0.00428108 DUDX -127.311 -95.8343 -79.9496 PRESSURE: 3151 -4466.41 -87.5003 -52.8081 -87.5003 -4513.13 8.7431 -52.8081 8.7431 -4061.2 GPRESSURE: 3151 -4452.29 -87.0363 -55.6189 -89.1171 -4497.02 11.6844 -53.6382 7.08248 -4046.63 ENERGY: 3151 2597.8598 3609.6930 5546.7822 9.4916 -90983.5457 2312.9080 0.0000 0.0000 0.0000 -76906.8110 0.0000 -76906.8110 -76906.8110 0.0000 -4346.9111 -4331.9805 329585.6008 -4346.9111 -4331.9805 LINE MINIMIZER REDUCING GRADIENT FROM 3141.93 TO 3.14193 PRESSURE: 3152 -4457.69 -85.4016 -54.3937 -85.4016 -4506.04 10.4846 -54.3937 10.4846 -4060.09 GPRESSURE: 3152 -4448.14 -84.8824 -57.0152 -87.1203 -4495.1 13.6347 -54.8335 9.11546 -4048.96 ENERGY: 3152 2595.7054 3609.6438 5546.7216 9.5210 -90982.8283 2313.1384 0.0000 0.0000 0.0000 -76908.0981 0.0000 -76908.0981 -76908.0981 0.0000 -4341.2749 -4330.7345 329585.6008 -4341.2749 -4330.7345 PRESSURE: 3153 -4449.58 -83.3073 -55.9774 -83.3073 -4499.72 12.2096 -55.9774 12.2096 -4059.56 GPRESSURE: 3153 -4444 -82.7417 -58.3973 -85.1324 -4493.31 15.5441 -56.0251 11.1054 -4051.28 ENERGY: 3153 2594.2133 3609.8529 5546.6742 9.5724 -90982.1156 2313.4364 0.0000 0.0000 0.0000 -76908.3665 0.0000 -76908.3665 -76908.3665 0.0000 -4336.2852 -4329.5317 329585.6008 -4336.2852 -4329.5317 PRESSURE: 3154 -4435.48 -79.0205 -59.1502 -79.0205 -4488.97 15.8466 -59.1502 15.8466 -4060.64 GPRESSURE: 3154 -4436.02 -78.3844 -61.1581 -81.0792 -4489.76 19.4915 -58.4023 15.2015 -4056.37 ENERGY: 3154 2593.2173 3611.0464 5546.6188 9.7412 -90980.8091 2314.2416 0.0000 0.0000 0.0000 -76905.9439 0.0000 -76905.9439 -76905.9439 0.0000 -4328.3636 -4327.3823 329585.6008 -4328.3636 -4327.3823 LINE MINIMIZER BRACKET: DX 0.000586609 0.00117322 DU -0.268362 2.42258 DUDX -1426.6 291.228 3738.82 PRESSURE: 3155 -4451.11 -83.7299 -55.6783 -83.7299 -4500.9 11.864 -55.6783 11.864 -4059.61 GPRESSURE: 3155 -4444.81 -83.1743 -58.1372 -85.534 -4493.66 15.1624 -55.8034 10.7081 -4050.83 ENERGY: 3155 2594.4516 3609.7920 5546.6823 9.5606 -90982.2546 2313.3731 0.0000 0.0000 0.0000 -76908.3949 0.0000 -76908.3949 -76908.3949 0.0000 -4337.2059 -4329.7637 329585.6008 -4337.2059 -4329.7637 LINE MINIMIZER BRACKET: DX 0.000472521 0.000114088 DU -0.296835 0.0284731 DUDX -1426.6 -43.1596 291.228 PRESSURE: 3156 -4450.97 -83.6921 -55.7069 -83.6921 -4500.79 11.9009 -55.7069 11.9009 -4059.61 GPRESSURE: 3156 -4444.73 -83.1356 -58.1613 -85.4987 -4493.64 15.2028 -55.8242 10.75 -4050.88 ENERGY: 3156 2594.4267 3609.7976 5546.6815 9.5618 -90982.2488 2313.3793 0.0000 0.0000 0.0000 -76908.4020 0.0000 -76908.4020 -76908.4020 0.0000 -4337.1223 -4329.7499 329585.6008 -4337.1223 -4329.7499 LINE MINIMIZER BRACKET: DX 1.14088e-05 0.000102679 DU -0.0070234 0.0354965 DUDX -43.1596 -9.71814 291.228 PRESSURE: 3157 -4450.83 -83.654 -55.7295 -83.654 -4500.69 11.9393 -55.7295 11.9393 -4059.59 GPRESSURE: 3157 -4444.67 -83.0969 -58.1803 -85.4624 -4493.61 15.2448 -55.84 10.793 -4050.91 ENERGY: 3157 2594.4044 3609.8028 5546.6807 9.5628 -90982.2368 2313.3849 0.0000 0.0000 0.0000 -76908.4011 0.0000 -76908.4011 -76908.4011 0.0000 -4337.0393 -4329.7298 329585.6008 -4337.0393 -4329.7298 LINE MINIMIZER BRACKET: DX 1.14088e-05 1.02679e-05 DU -0.0070234 0.000824524 DUDX -43.1596 -9.71814 20.3792 PRESSURE: 3158 -4450.95 -83.6901 -55.71 -83.6901 -4500.79 11.9051 -55.71 11.9051 -4059.6 GPRESSURE: 3158 -4444.73 -83.1335 -58.1639 -85.4969 -4493.64 15.2076 -55.8266 10.7547 -4050.87 ENERGY: 3158 2594.4244 3609.7981 5546.6814 9.5619 -90982.2466 2313.3799 0.0000 0.0000 0.0000 -76908.4009 0.0000 -76908.4009 -76908.4009 0.0000 -4337.1127 -4329.7466 329585.6008 -4337.1127 -4329.7466 LINE MINIMIZER BRACKET: DX 1.14088e-05 1.02679e-06 DU -0.0070234 0.00109642 DUDX -43.1596 -9.71814 -6.70346 PRESSURE: 3159 -4450.97 -83.6921 -55.7069 -83.6921 -4500.79 11.9009 -55.7069 11.9009 -4059.61 GPRESSURE: 3159 -4444.73 -83.1356 -58.1613 -85.4987 -4493.64 15.2028 -55.8242 10.75 -4050.88 ENERGY: 3159 2594.4267 3609.7976 5546.6815 9.5618 -90982.2488 2313.3793 0.0000 0.0000 0.0000 -76908.4020 0.0000 -76908.4020 -76908.4020 0.0000 -4337.1223 -4329.7499 329585.6008 -4337.1223 -4329.7499 LINE MINIMIZER REDUCING GRADIENT FROM 3223.15 TO 3.22315 PRESSURE: 3160 -4453.03 -85.9583 -56.2687 -85.9583 -4500.85 12.0018 -56.2687 12.0018 -4056.47 GPRESSURE: 3160 -4448.68 -85.0982 -57.6711 -87.8388 -4497.56 15.7031 -55.6425 11.2556 -4051.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2593.0614 3611.4160 5546.6065 9.6121 -90984.1740 2313.7795 0.0000 0.0000 0.0000 -76909.6985 0.0000 -76909.6985 -76909.6985 0.0000 -4336.7833 -4332.5286 329585.6008 -4336.7833 -4332.5286 PRESSURE: 3161 -4455.91 -88.312 -56.8533 -88.312 -4501.67 12.0582 -56.8533 12.0582 -4053.99 GPRESSURE: 3161 -4452.81 -87.1538 -57.2048 -90.2695 -4501.58 16.126 -55.4889 11.6776 -4051.87 ENERGY: 3161 2592.3130 3613.2510 5546.5425 9.6733 -90986.1738 2314.2418 0.0000 0.0000 0.0000 -76910.1522 0.0000 -76910.1522 -76910.1522 0.0000 -4337.1895 -4335.4230 329585.6008 -4337.1895 -4335.4230 PRESSURE: 3162 -4463.64 -92.9455 -58.0371 -92.9455 -4505.7 12.2861 -58.0371 12.2861 -4051.26 GPRESSURE: 3162 -4461.23 -91.1871 -56.2906 -95.0587 -4510.03 17.0022 -55.2009 12.5305 -4053.31 ENERGY: 3162 2592.6692 3617.5715 5546.4470 9.8285 -90990.3684 2315.3580 0.0000 0.0000 0.0000 -76908.4942 0.0000 -76908.4942 -76908.4942 0.0000 -4340.1996 -4341.5239 329585.6008 -4340.1996 -4341.5239 LINE MINIMIZER BRACKET: DX 0.000565499 0.001131 DU -0.453676 1.658 DUDX -1633.43 -40.4455 3158.03 PRESSURE: 3163 -4456.56 -88.7459 -56.9716 -88.7459 -4501.96 12.0608 -56.9716 12.0608 -4053.66 GPRESSURE: 3163 -4453.64 -87.5266 -57.1106 -90.7202 -4502.43 16.1978 -55.4585 11.7486 -4052.07 ENERGY: 3163 2592.2374 3613.6440 5546.5309 9.6869 -90986.6108 2314.3418 0.0000 0.0000 0.0000 -76910.1698 0.0000 -76910.1698 -76910.1698 0.0000 -4337.3932 -4336.0492 329585.6008 -4337.3932 -4336.0492 LINE MINIMIZER BRACKET: DX 0.0001131 0.0010179 DU -0.0176272 1.67563 DUDX -40.4455 278.527 3158.03 PRESSURE: 3164 -4456.37 -88.6119 -56.943 -88.6119 -4501.88 12.0501 -56.943 12.0501 -4053.76 GPRESSURE: 3164 -4453.4 -87.412 -57.1509 -90.5816 -4502.17 16.1642 -55.4783 11.7158 -4052 ENERGY: 3164 2592.2590 3613.5170 5546.5346 9.6825 -90986.4779 2314.3094 0.0000 0.0000 0.0000 -76910.1754 0.0000 -76910.1754 -76910.1754 0.0000 -4337.3334 -4335.8564 329585.6008 -4337.3334 -4335.8564 LINE MINIMIZER BRACKET: DX 7.68398e-05 3.626e-05 DU -0.0231974 0.00557028 DUDX -40.4455 176.347 278.527 PRESSURE: 3165 -4456.29 -88.5536 -56.9251 -88.5536 -4501.85 12.0529 -56.9251 12.0529 -4053.81 GPRESSURE: 3165 -4453.3 -87.362 -57.1602 -90.5209 -4502.07 16.1589 -55.4794 11.7098 -4051.99 ENERGY: 3165 2592.2681 3613.4677 5546.5360 9.6808 -90986.4299 2314.2969 0.0000 0.0000 0.0000 -76910.1805 0.0000 -76910.1805 -76910.1805 0.0000 -4337.3154 -4335.7862 329585.6008 -4337.3154 -4335.7862 LINE MINIMIZER BRACKET: DX 6.26728e-05 1.4167e-05 DU -0.0282645 0.00506707 DUDX -40.4455 136.309 176.347 PRESSURE: 3166 -4456.25 -88.5298 -56.9205 -88.5298 -4501.83 12.0526 -56.9205 12.0526 -4053.83 GPRESSURE: 3166 -4453.25 -87.3421 -57.169 -90.4964 -4502.02 16.1544 -55.4842 11.7055 -4051.98 ENERGY: 3166 2592.2729 3613.4424 5546.5368 9.6799 -90986.4023 2314.2904 0.0000 0.0000 0.0000 -76910.1799 0.0000 -76910.1799 -76910.1799 0.0000 -4337.3029 -4335.7464 329585.6008 -4337.3029 -4335.7464 LINE MINIMIZER BRACKET: DX 7.27308e-06 1.4167e-05 DU -0.000552096 0.00506707 DUDX 115.805 136.309 176.347 PRESSURE: 3167 -4456.29 -88.5536 -56.9251 -88.5536 -4501.85 12.0529 -56.9251 12.0529 -4053.81 GPRESSURE: 3167 -4453.3 -87.362 -57.1602 -90.5209 -4502.07 16.1589 -55.4794 11.7098 -4051.99 ENERGY: 3167 2592.2681 3613.4677 5546.5360 9.6808 -90986.4299 2314.2969 0.0000 0.0000 0.0000 -76910.1805 0.0000 -76910.1805 -76910.1805 0.0000 -4337.3154 -4335.7862 329585.6008 -4337.3154 -4335.7862 LINE MINIMIZER REDUCING GRADIENT FROM 3743.69 TO 3.74369 PRESSURE: 3168 -4455.42 -87.5152 -57.5676 -87.5152 -4502.19 11.5989 -57.5676 11.5989 -4049.4 GPRESSURE: 3168 -4451.4 -85.8335 -57.4855 -88.9672 -4502.92 15.4577 -56.1893 11.6198 -4048.34 ENERGY: 3168 2592.6155 3615.8589 5546.4113 9.6874 -90991.1653 2314.9496 0.0000 0.0000 0.0000 -76911.6425 0.0000 -76911.6425 -76911.6425 0.0000 -4335.6737 -4334.2207 329585.6008 -4335.6737 -4334.2207 PRESSURE: 3169 -4455.32 -86.5322 -58.1798 -86.5322 -4503.35 11.1389 -58.1798 11.1389 -4045.66 GPRESSURE: 3169 -4449.52 -84.3744 -57.7679 -87.4886 -4503.79 14.7105 -56.8653 11.4814 -4044.62 ENERGY: 3169 2593.7056 3618.4870 5546.2974 9.7021 -90995.8569 2315.6758 0.0000 0.0000 0.0000 -76911.9889 0.0000 -76911.9889 -76911.9889 0.0000 -4334.7754 -4332.6443 329585.6008 -4334.7754 -4332.6443 PRESSURE: 3170 -4457.5 -84.5582 -59.4725 -84.5582 -4508.22 10.4501 -59.4725 10.4501 -4040.51 GPRESSURE: 3170 -4445.9 -81.4946 -58.3981 -84.553 -4505.72 13.3337 -58.2728 11.3161 -4037.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2598.1174 3624.4541 5546.1020 9.7558 -91005.2854 2317.3556 0.0000 0.0000 0.0000 -76909.5005 0.0000 -76909.5005 -76909.5005 0.0000 -4335.4114 -4329.6593 329585.6008 -4335.4114 -4329.6593 LINE MINIMIZER BRACKET: DX 0.000509592 0.00101918 DU -0.346381 2.48842 DUDX -1683.5 381.84 4531.32 PRESSURE: 3171 -4455.32 -86.724 -58.0744 -86.724 -4503.09 11.2255 -58.0744 11.2255 -4046.26 GPRESSURE: 3171 -4449.89 -84.6512 -57.7225 -87.77 -4503.64 14.8515 -56.7481 11.5137 -4045.26 ENERGY: 3171 2593.4548 3617.9969 5546.3171 9.6988 -90995.0199 2315.5397 0.0000 0.0000 0.0000 -76912.0126 0.0000 -76912.0126 -76912.0126 0.0000 -4334.8864 -4332.9315 329585.6008 -4334.8864 -4332.9315 LINE MINIMIZER BRACKET: DX 0.000417943 9.16492e-05 DU -0.370051 0.0236696 DUDX -1683.5 9.93795 381.84 PRESSURE: 3172 -4455.3 -86.792 -58.0419 -86.792 -4502.96 11.2627 -58.0419 11.2627 -4046.54 GPRESSURE: 3172 -4450.04 -84.7582 -57.7169 -87.8783 -4503.55 14.9145 -56.7096 11.5252 -4045.56 ENERGY: 3172 2593.3484 3617.7759 5546.3262 9.6975 -90994.6274 2315.4785 0.0000 0.0000 0.0000 -76912.0010 0.0000 -76912.0010 -76912.0010 0.0000 -4334.9329 -4333.0506 329585.6008 -4334.9329 -4333.0506 LINE MINIMIZER BRACKET: DX 4.17943e-05 9.16492e-05 DU -0.0115435 0.0236696 DUDX -159.581 9.93795 381.84 PRESSURE: 3173 -4455.32 -86.7258 -58.0698 -86.7258 -4503.07 11.2306 -58.0698 11.2306 -4046.28 GPRESSURE: 3173 -4449.91 -84.6571 -57.7207 -87.7758 -4503.63 14.8592 -56.7431 11.5162 -4045.29 ENERGY: 3173 2593.4439 3617.9747 5546.3180 9.6987 -90994.9799 2315.5336 0.0000 0.0000 0.0000 -76912.0109 0.0000 -76912.0109 -76912.0109 0.0000 -4334.8898 -4332.9424 329585.6008 -4334.8898 -4332.9424 LINE MINIMIZER BRACKET: DX 4.17943e-06 9.16492e-05 DU -0.00163379 0.0236696 DUDX -7.03505 9.93795 381.84 PRESSURE: 3174 -4455.32 -86.725 -58.0745 -86.725 -4503.09 11.2257 -58.0745 11.2257 -4046.26 GPRESSURE: 3174 -4449.9 -84.6527 -57.7229 -87.7714 -4503.64 14.852 -56.7481 11.5136 -4045.27 ENERGY: 3174 2593.4537 3617.9947 5546.3172 9.6988 -90995.0164 2315.5391 0.0000 0.0000 0.0000 -76912.0129 0.0000 -76912.0129 -76912.0129 0.0000 -4334.8874 -4332.9333 329585.6008 -4334.8874 -4332.9333 LINE MINIMIZER BRACKET: DX 3.76148e-06 4.17943e-07 DU -0.00194608 0.000312289 DUDX -7.03505 8.24356 9.93795 PRESSURE: 3175 -4455.32 -86.7257 -58.074 -86.7257 -4503.08 11.2256 -58.074 11.2256 -4046.26 GPRESSURE: 3175 -4449.9 -84.6537 -57.7227 -87.7725 -4503.64 14.8521 -56.7476 11.5133 -4045.27 ENERGY: 3175 2593.4527 3617.9927 5546.3173 9.6988 -90995.0128 2315.5386 0.0000 0.0000 0.0000 -76912.0127 0.0000 -76912.0127 -76912.0127 0.0000 -4334.8876 -4332.9341 329585.6008 -4334.8876 -4332.9341 LINE MINIMIZER BRACKET: DX 3.76148e-07 4.17943e-07 DU -0.000166986 0.000312289 DUDX 6.71622 8.24356 9.93795 PRESSURE: 3176 -4455.32 -86.725 -58.0745 -86.725 -4503.09 11.2257 -58.0745 11.2257 -4046.26 GPRESSURE: 3176 -4449.9 -84.6527 -57.7229 -87.7714 -4503.64 14.852 -56.7481 11.5136 -4045.27 ENERGY: 3176 2593.4537 3617.9947 5546.3172 9.6988 -90995.0164 2315.5391 0.0000 0.0000 0.0000 -76912.0129 0.0000 -76912.0129 -76912.0129 0.0000 -4334.8874 -4332.9333 329585.6008 -4334.8874 -4332.9333 LINE MINIMIZER REDUCING GRADIENT FROM 3585.93 TO 3.58593 PRESSURE: 3177 -4453.04 -87.4489 -58.9271 -87.4489 -4501.21 12.1228 -58.9271 12.1228 -4051.09 GPRESSURE: 3177 -4449.06 -85.4865 -58.574 -88.0952 -4503.21 14.881 -57.7671 12.569 -4049.3 ENERGY: 3177 2593.1016 3619.9260 5546.1796 9.6446 -90998.1933 2315.9732 0.0000 0.0000 0.0000 -76913.3685 0.0000 -76913.3685 -76913.3685 0.0000 -4335.1147 -4333.8542 329585.6008 -4335.1147 -4333.8542 PRESSURE: 3178 -4451.73 -88.1593 -59.8921 -88.1593 -4500.23 13.1662 -59.8921 13.1662 -4056.84 GPRESSURE: 3178 -4448.49 -86.3047 -59.5399 -88.4105 -4502.93 15.0253 -58.9048 13.7344 -4053.56 ENERGY: 3178 2593.4135 3622.0803 5546.0518 9.6060 -91001.5309 2316.4727 0.0000 0.0000 0.0000 -76913.9067 0.0000 -76913.9067 -76913.9067 0.0000 -4336.2670 -4334.9934 329585.6008 -4336.2670 -4334.9934 PRESSURE: 3179 -4451.16 -89.6596 -61.7028 -89.6596 -4500.63 15.4348 -61.7028 15.4348 -4070.51 GPRESSURE: 3179 -4447.32 -88.0381 -61.3515 -89.1368 -4502.55 15.3953 -61.0554 16.1239 -4062.22 ENERGY: 3179 2596.0294 3627.0583 5545.8258 9.5765 -91008.2005 2317.6741 0.0000 0.0000 0.0000 -76912.0364 0.0000 -76912.0364 -76912.0364 0.0000 -4340.7691 -4337.3598 329585.6008 -4340.7691 -4337.3598 LINE MINIMIZER BRACKET: DX 0.0005288 0.0010576 DU -0.538252 1.8703 DUDX -1776.12 36.0553 3673.63 PRESSURE: 3180 -4451.79 -88.0954 -59.8015 -88.0954 -4500.28 13.0624 -59.8015 13.0624 -4056.27 GPRESSURE: 3180 -4448.51 -86.2298 -59.4492 -88.3857 -4502.95 15.0143 -58.7966 13.6208 -4053.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2593.3524 3621.8548 5546.0641 9.6092 -91001.1930 2316.4198 0.0000 0.0000 0.0000 -76913.8927 0.0000 -76913.8927 -76913.8927 0.0000 -4336.1138 -4334.8730 329585.6008 -4336.1138 -4334.8730 LINE MINIMIZER BRACKET: DX 5.288e-05 0.0010576 DU -0.0139889 1.8703 DUDX -145.34 36.0553 3673.63 PRESSURE: 3181 -4451.73 -88.1501 -59.887 -88.1501 -4500.23 13.1571 -59.887 13.1571 -4056.78 GPRESSURE: 3181 -4448.49 -86.2942 -59.5352 -88.4053 -4502.93 15.026 -58.8977 13.7247 -4053.52 ENERGY: 3181 2593.4071 3622.0576 5546.0530 9.6063 -91001.4942 2316.4674 0.0000 0.0000 0.0000 -76913.9028 0.0000 -76913.9028 -76913.9028 0.0000 -4336.2479 -4334.9778 329585.6008 -4336.2479 -4334.9778 LINE MINIMIZER BRACKET: DX 5.288e-06 0.0010576 DU -0.0039205 1.8703 DUDX 17.9299 36.0553 3673.63 PRESSURE: 3182 -4451.73 -88.1593 -59.8921 -88.1593 -4500.23 13.1662 -59.8921 13.1662 -4056.84 GPRESSURE: 3182 -4448.49 -86.3047 -59.5399 -88.4105 -4502.93 15.0253 -58.9048 13.7344 -4053.56 ENERGY: 3182 2593.4135 3622.0803 5546.0518 9.6060 -91001.5310 2316.4727 0.0000 0.0000 0.0000 -76913.9067 0.0000 -76913.9067 -76913.9067 0.0000 -4336.2670 -4334.9934 329585.6008 -4336.2670 -4334.9934 LINE MINIMIZER REDUCING GRADIENT FROM 3397.19 TO 3.39719 PRESSURE: 3183 -4445.63 -89.377 -59.0578 -89.377 -4494.02 10.9294 -59.0578 10.9294 -4049.12 GPRESSURE: 3183 -4447.93 -88.0194 -58.0495 -89.8218 -4501.35 12.459 -57.3167 11.4911 -4051.17 ENERGY: 3183 2591.7871 3621.9974 5545.9835 9.5172 -91001.1414 2316.5553 0.0000 0.0000 0.0000 -76915.3010 0.0000 -76915.3010 -76915.3010 0.0000 -4329.5902 -4333.4834 329585.6008 -4329.5902 -4333.4834 PRESSURE: 3184 -4440.23 -90.5929 -58.284 -90.5929 -4488.51 8.70335 -58.284 8.70335 -4042.12 GPRESSURE: 3184 -4447.43 -89.7434 -56.6186 -91.2464 -4499.78 9.8937 -55.7946 9.2413 -4048.86 ENERGY: 3184 2590.8145 3622.1174 5545.9272 9.4469 -91000.7657 2316.6979 0.0000 0.0000 0.0000 -76915.7619 0.0000 -76915.7619 -76915.7619 0.0000 -4323.6204 -4332.0271 329585.6008 -4323.6204 -4332.0271 PRESSURE: 3185 -4431.48 -92.777 -56.5633 -92.777 -4479.49 4.32702 -56.5633 4.32702 -4030.25 GPRESSURE: 3185 -4446.59 -92.9754 -53.601 -93.8747 -4496.62 4.78962 -52.5755 4.75229 -4044.45 ENERGY: 3185 2590.8297 3622.9668 5545.8511 9.3616 -91000.0054 2317.1681 0.0000 0.0000 0.0000 -76913.8281 0.0000 -76913.8281 -76913.8281 0.0000 -4313.7399 -4329.2209 329585.6008 -4313.7399 -4329.2209 LINE MINIMIZER BRACKET: DX 0.000535848 0.0010717 DU -0.460914 1.93376 DUDX -1668.57 62.3019 3531.78 PRESSURE: 3186 -4440.76 -90.4782 -58.3617 -90.4782 -4489.05 8.92566 -58.3617 8.92566 -4042.82 GPRESSURE: 3186 -4447.5 -89.578 -56.761 -91.1107 -4499.96 10.1498 -55.946 9.46709 -4049.12 ENERGY: 3186 2590.8823 3622.0962 5545.9323 9.4531 -91000.8221 2316.6809 0.0000 0.0000 0.0000 -76915.7773 0.0000 -76915.7773 -76915.7773 0.0000 -4324.2084 -4332.1926 329585.6008 -4324.2084 -4332.1926 LINE MINIMIZER BRACKET: DX 0.000482263 5.35848e-05 DU -0.476293 0.0153791 DUDX -1668.57 -110.87 62.3019 PRESSURE: 3187 -4440.68 -90.493 -58.3518 -90.493 -4488.97 8.8991 -58.3518 8.8991 -4042.72 GPRESSURE: 3187 -4447.49 -89.5999 -56.7421 -91.1284 -4499.93 10.1187 -55.9258 9.43967 -4049.08 ENERGY: 3187 2590.8725 3622.0990 5545.9316 9.4522 -91000.8126 2316.6833 0.0000 0.0000 0.0000 -76915.7740 0.0000 -76915.7740 -76915.7740 0.0000 -4324.1241 -4332.1677 329585.6008 -4324.1241 -4332.1677 LINE MINIMIZER BRACKET: DX 0.000482263 7.46585e-06 DU -0.476293 0.00325993 DUDX -1668.57 -110.87 -86.7421 PRESSURE: 3188 -4440.76 -90.4782 -58.3617 -90.4782 -4489.05 8.92566 -58.3617 8.92566 -4042.82 GPRESSURE: 3188 -4447.5 -89.578 -56.761 -91.1107 -4499.96 10.1498 -55.946 9.46709 -4049.12 ENERGY: 3188 2590.8823 3622.0962 5545.9323 9.4531 -91000.8221 2316.6809 0.0000 0.0000 0.0000 -76915.7773 0.0000 -76915.7773 -76915.7773 0.0000 -4324.2084 -4332.1926 329585.6008 -4324.2084 -4332.1926 LINE MINIMIZER REDUCING GRADIENT FROM 3585.52 TO 3.58552 PRESSURE: 3189 -4433.82 -85.6317 -58.8416 -85.6317 -4483.41 7.50046 -58.8416 7.50046 -4034.82 GPRESSURE: 3189 -4443.67 -85.4335 -57.1687 -86.2936 -4496.25 9.59063 -55.8386 8.57574 -4045.55 ENERGY: 3189 2590.0776 3620.3223 5545.8857 9.4135 -90999.7604 2316.8498 0.0000 0.0000 0.0000 -76917.2116 0.0000 -76917.2116 -76917.2116 0.0000 -4317.3509 -4328.4902 329585.6008 -4317.3509 -4328.4902 PRESSURE: 3190 -4427.66 -80.7838 -59.3174 -80.7838 -4478.53 6.13839 -59.3174 6.13839 -4027.58 GPRESSURE: 3190 -4439.97 -81.302 -57.5721 -81.4955 -4492.64 9.0744 -55.7191 7.7192 -4042.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2589.8673 3618.7445 5545.8481 9.3807 -90998.7784 2317.0775 0.0000 0.0000 0.0000 -76917.8603 0.0000 -76917.8603 -76917.8603 0.0000 -4311.2538 -4324.9129 329585.6008 -4311.2538 -4324.9129 PRESSURE: 3191 -4417.33 -71.1591 -60.326 -71.1591 -4471 3.51025 -60.326 3.51025 -4014.9 GPRESSURE: 3191 -4432.67 -73.1704 -58.4335 -72.0407 -4485.73 8.08169 -55.5277 6.02151 -4035.22 ENERGY: 3191 2591.2319 3616.1783 5545.8000 9.3356 -90996.8367 2317.7156 0.0000 0.0000 0.0000 -76916.5753 0.0000 -76916.5753 -76916.5753 0.0000 -4301.0802 -4317.8736 329585.6008 -4301.0802 -4317.8736 LINE MINIMIZER BRACKET: DX 0.000527494 0.00105499 DU -0.648676 1.2849 DUDX -1989.43 -390.127 2820.23 PRESSURE: 3192 -4426.27 -79.6052 -59.4435 -79.6052 -4477.44 5.80028 -59.4435 5.80028 -4025.89 GPRESSURE: 3192 -4439.09 -80.3006 -57.6793 -80.3334 -4491.77 8.94127 -55.7005 7.49797 -4041.27 ENERGY: 3192 2589.9059 3618.3913 5545.8403 9.3738 -90998.5334 2317.1418 0.0000 0.0000 0.0000 -76917.8802 0.0000 -76917.8802 -76917.8802 0.0000 -4309.8671 -4324.0406 329585.6008 -4309.8671 -4324.0406 LINE MINIMIZER BRACKET: DX 0.000127974 0.000927014 DU -0.0199607 1.30486 DUDX -390.127 -1.67294 2820.23 LINE MINIMIZER REDUCING GRADIENT FROM 4310.84 TO 4.31084 PRESSURE: 3193 -4438.92 -80.737 -59.7486 -80.737 -4486.74 8.44924 -59.7486 8.44924 -4035.51 GPRESSURE: 3193 -4446.54 -81.5434 -58.6137 -80.7087 -4495.23 12.184 -56.3539 10.5869 -4045.71 ENERGY: 3193 2591.3069 3616.8853 5545.7532 9.4033 -91000.2495 2317.5162 0.0000 0.0000 0.0000 -76919.3846 0.0000 -76919.3846 -76919.3846 0.0000 -4320.3927 -4329.1622 329585.6008 -4320.3927 -4329.1622 PRESSURE: 3194 -4452.42 -81.8154 -60.1367 -81.8154 -4496.91 11.1851 -60.1367 11.1851 -4046.04 GPRESSURE: 3194 -4454.09 -82.7641 -59.6217 -81.061 -4498.78 15.5007 -57.0783 13.7392 -4050.3 ENERGY: 3194 2593.4527 3615.6401 5545.6772 9.4413 -91002.0175 2317.9623 0.0000 0.0000 0.0000 -76919.8439 0.0000 -76919.8439 -76919.8439 0.0000 -4331.7873 -4334.3896 329585.6008 -4331.7873 -4334.3896 PRESSURE: 3195 -4481.82 -84.1069 -60.8413 -84.1069 -4519.85 16.5618 -60.8413 16.5618 -4069.5 GPRESSURE: 3195 -4469.32 -85.4139 -61.5312 -81.9956 -4506.17 21.9936 -58.4133 19.8747 -4059.61 ENERGY: 3195 2599.9869 3613.9327 5545.5588 9.5430 -91005.6079 2319.0790 0.0000 0.0000 0.0000 -76917.5074 0.0000 -76917.5074 -76917.5074 0.0000 -4357.0541 -4345.0324 329585.6008 -4357.0541 -4345.0324 LINE MINIMIZER BRACKET: DX 0.00047056 0.000941119 DU -0.459238 2.33648 DUDX -2050.62 217.224 4782.33 PRESSURE: 3196 -4451.02 -81.7041 -60.0882 -81.7041 -4495.87 10.8937 -60.0882 10.8937 -4044.94 GPRESSURE: 3196 -4453.32 -82.6366 -59.5126 -81.0204 -4498.44 15.1532 -56.9972 13.4077 -4049.83 ENERGY: 3196 2593.2045 3615.7529 5545.6843 9.4371 -91001.8379 2317.9144 0.0000 0.0000 0.0000 -76919.8446 0.0000 -76919.8446 -76919.8446 0.0000 -4330.6082 -4333.8623 329585.6008 -4330.6082 -4333.8623 LINE MINIMIZER BRACKET: DX 0.000423504 4.7056e-05 DU -0.459945 0.000707203 DUDX -2050.62 -9.83154 217.224 PRESSURE: 3197 -4451.28 -81.724 -60.095 -81.724 -4496.05 10.9486 -60.095 10.9486 -4045.14 GPRESSURE: 3197 -4453.46 -82.6597 -59.5317 -81.0252 -4498.49 15.2192 -57.0105 13.4708 -4049.91 ENERGY: 3197 2593.2530 3615.7304 5545.6829 9.4379 -91001.8598 2317.9238 0.0000 0.0000 0.0000 -76919.8318 0.0000 -76919.8318 -76919.8318 0.0000 -4330.8248 -4333.9505 329585.6008 -4330.8248 -4333.9505 LINE MINIMIZER BRACKET: DX 0.000423504 9.30456e-06 DU -0.459945 0.0128306 DUDX -2050.62 -9.83154 35.0889 PRESSURE: 3198 -4451.04 -81.7089 -60.0867 -81.7089 -4495.89 10.8986 -60.0867 10.8986 -4044.96 GPRESSURE: 3198 -4453.33 -82.6419 -59.5126 -81.0237 -4498.45 15.1592 -56.9965 13.4137 -4049.84 ENERGY: 3198 2593.2094 3615.7506 5545.6842 9.4372 -91001.8407 2317.9154 0.0000 0.0000 0.0000 -76919.8440 0.0000 -76919.8440 -76919.8440 0.0000 -4330.6307 -4333.8722 329585.6008 -4330.6307 -4333.8722 LINE MINIMIZER BRACKET: DX 0.000423504 9.30456e-07 DU -0.459945 0.000575417 DUDX -2050.62 -9.83154 -5.35949 PRESSURE: 3199 -4451.02 -81.7041 -60.0882 -81.7041 -4495.87 10.8937 -60.0882 10.8937 -4044.94 GPRESSURE: 3199 -4453.32 -82.6366 -59.5126 -81.0204 -4498.44 15.1532 -56.9972 13.4077 -4049.83 ENERGY: 3199 2593.2045 3615.7529 5545.6843 9.4371 -91001.8379 2317.9144 0.0000 0.0000 0.0000 -76919.8446 0.0000 -76919.8446 -76919.8446 0.0000 -4330.6082 -4333.8623 329585.6008 -4330.6082 -4333.8623 LINE MINIMIZER REDUCING GRADIENT FROM 3899.91 TO 3.89991 PRESSURE: 3200 -4461.23 -83.249 -60.2317 -83.249 -4504.12 10.9191 -60.2317 10.9191 -4051.52 GPRESSURE: 3200 -4454.83 -83.4802 -60.2625 -81.7426 -4498.29 14.4648 -58.0478 13.0291 -4047.99 TIMING: 3200 CPU: 462.304, 0.145433/step Wall: 462.304, 0.145433/step, 0.0323183 hours remaining, 2578.527344 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 2595.2117 3614.5120 5545.5780 9.4857 -91004.2570 2318.1973 0.0000 0.0000 0.0000 -76921.2722 0.0000 -76921.2722 -76921.2722 0.0000 -4338.9580 -4333.7046 329585.6008 -4338.9580 -4333.7046 PRESSURE: 3201 -4472.27 -84.8108 -60.3063 -84.8108 -4513.22 10.9296 -60.3063 10.9296 -4058.79 GPRESSURE: 3201 -4456.5 -84.3573 -60.9324 -82.5055 -4498.3 13.7552 -59.0174 12.6213 -4046.17 ENERGY: 3201 2597.8384 3613.5518 5545.4857 9.5549 -91006.7337 2318.5446 0.0000 0.0000 0.0000 -76921.7583 0.0000 -76921.7583 -76921.7583 0.0000 -4348.0934 -4333.6542 329585.6008 -4348.0934 -4333.6542 PRESSURE: 3202 -4496.57 -87.7523 -60.567 -87.7523 -4533.73 11.0113 -60.567 11.0113 -4075.57 GPRESSURE: 3202 -4460.01 -85.9655 -62.3632 -83.9089 -4498.54 12.3754 -61.0404 11.8266 -4042.78 ENERGY: 3202 2604.9535 3612.4733 5545.3429 9.7543 -91011.7834 2319.4411 0.0000 0.0000 0.0000 -76919.8182 0.0000 -76919.8182 -76919.8182 0.0000 -4368.6216 -4333.7758 329585.6008 -4368.6216 -4333.7758 LINE MINIMIZER BRACKET: DX 0.000493127 0.000986254 DU -0.486079 1.94011 DUDX -1941.38 21.6585 3965.69 PRESSURE: 3203 -4471.13 -84.6693 -60.2941 -84.6693 -4512.3 10.9422 -60.2941 10.9422 -4058.02 GPRESSURE: 3203 -4456.33 -84.2844 -60.8631 -82.443 -4498.32 13.8417 -58.9158 12.6764 -4046.34 ENERGY: 3203 2597.5478 3613.6352 5545.4943 9.5470 -91006.4906 2318.5069 0.0000 0.0000 0.0000 -76921.7593 0.0000 -76921.7593 -76921.7593 0.0000 -4347.1530 -4333.6637 329585.6008 -4347.1530 -4333.6637 LINE MINIMIZER BRACKET: DX 0.000443814 4.93127e-05 DU -0.487109 0.00103039 DUDX -1941.38 -174.728 21.6585 PRESSURE: 3204 -4471.63 -84.7353 -60.2951 -84.7353 -4512.7 10.9254 -60.2951 10.9254 -4058.37 GPRESSURE: 3204 -4456.39 -84.3206 -60.8903 -82.4736 -4498.3 13.7916 -58.9576 12.6407 -4046.27 ENERGY: 3204 2597.6768 3613.5976 5545.4905 9.5505 -91006.5946 2318.5237 0.0000 0.0000 0.0000 -76921.7556 0.0000 -76921.7556 -76921.7556 0.0000 -4347.5668 -4333.6545 329585.6008 -4347.5668 -4333.6545 LINE MINIMIZER BRACKET: DX 0.000443814 2.20228e-05 DU -0.487109 0.00373045 DUDX -1941.38 -174.728 -87.0307 PRESSURE: 3205 -4471.13 -84.6693 -60.2941 -84.6693 -4512.3 10.9422 -60.2941 10.9422 -4058.02 GPRESSURE: 3205 -4456.33 -84.2844 -60.8631 -82.443 -4498.32 13.8417 -58.9158 12.6764 -4046.34 ENERGY: 3205 2597.5478 3613.6352 5545.4943 9.5470 -91006.4906 2318.5069 0.0000 0.0000 0.0000 -76921.7593 0.0000 -76921.7593 -76921.7593 0.0000 -4347.1530 -4333.6637 329585.6008 -4347.1530 -4333.6637 LINE MINIMIZER REDUCING GRADIENT FROM 2778.54 TO 2.77854 PRESSURE: 3206 -4468.3 -82.0847 -60.0825 -82.0847 -4510.92 9.98113 -60.0825 9.98113 -4053.25 GPRESSURE: 3206 -4453.77 -81.5017 -60.9617 -79.819 -4497.81 12.3685 -59.0984 11.1432 -4042.36 ENERGY: 3206 2596.5881 3612.5681 5545.4192 9.5533 -91005.8521 2318.7632 0.0000 0.0000 0.0000 -76922.9603 0.0000 -76922.9603 -76922.9603 0.0000 -4344.1569 -4331.3126 329585.6008 -4344.1569 -4331.3126 PRESSURE: 3207 -4466.11 -79.4071 -59.8459 -79.4071 -4509.99 9.01849 -59.8459 9.01849 -4049.03 GPRESSURE: 3207 -4451.39 -78.6341 -61.0272 -77.1192 -4497.28 10.9008 -59.2438 9.614 -4038.49 ENERGY: 3207 2596.2875 3611.6666 5545.3518 9.5694 -91005.2528 2319.0636 0.0000 0.0000 0.0000 -76923.3138 0.0000 -76923.3138 -76923.3138 0.0000 -4341.7085 -4329.0526 329585.6008 -4341.7085 -4329.0526 PRESSURE: 3208 -4463.19 -74.0845 -59.4669 -74.0845 -4509.66 7.20384 -59.4669 7.20384 -4042.24 GPRESSURE: 3208 -4446.73 -72.9824 -61.2325 -71.7979 -4496.37 8.09412 -59.5972 6.65575 -4031.03 ENERGY: 3208 2597.6617 3610.3599 5545.2406 9.6314 -91004.0975 2319.8017 0.0000 0.0000 0.0000 -76921.4022 0.0000 -76921.4022 -76921.4022 0.0000 -4338.3627 -4324.7101 329585.6008 -4338.3627 -4324.7101 LINE MINIMIZER BRACKET: DX 0.000589101 0.0011782 DU -0.353525 1.91159 DUDX -1315.01 149.14 3080.5 PRESSURE: 3209 -4466.31 -79.6794 -59.8749 -79.6794 -4510.08 9.11411 -59.8749 9.11411 -4049.41 GPRESSURE: 3209 -4451.63 -78.9261 -61.0267 -77.392 -4497.35 11.0455 -59.2364 9.76585 -4038.86 ENERGY: 3209 2596.2879 3611.7493 5545.3582 9.5674 -91005.3155 2319.0315 0.0000 0.0000 0.0000 -76923.3211 0.0000 -76923.3211 -76923.3211 0.0000 -4341.9340 -4329.2798 329585.6008 -4341.9340 -4329.2798 LINE MINIMIZER BRACKET: DX 0.000530191 5.89101e-05 DU -0.360847 0.00732195 DUDX -1315.01 2.75131 149.14 LINE MINIMIZER REDUCING GRADIENT FROM 4124.61 TO 4.12461 PRESSURE: 3210 -4466.27 -81.3692 -59.7813 -81.3692 -4509.69 10.4317 -59.7813 10.4317 -4048.01 GPRESSURE: 3210 -4455.14 -80.5329 -61.1319 -78.9676 -4501.02 12.2469 -59.0035 10.7171 -4040.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2594.5135 3611.2734 5545.2869 9.5595 -91004.9699 2319.3346 0.0000 0.0000 0.0000 -76925.0020 0.0000 -76925.0020 -76925.0020 0.0000 -4341.3234 -4332.3386 329585.6008 -4341.3234 -4332.3386 PRESSURE: 3211 -4467.04 -83.0945 -59.5987 -83.0945 -4509.97 11.825 -59.5987 11.825 -4047.26 GPRESSURE: 3211 -4458.78 -82.1818 -61.1442 -80.5776 -4504.7 13.5291 -58.6786 11.7431 -4042.84 ENERGY: 3211 2593.1950 3610.9373 5545.2231 9.5580 -91004.6607 2319.7030 0.0000 0.0000 0.0000 -76926.0444 0.0000 -76926.0444 -76926.0444 0.0000 -4341.4249 -4335.4410 329585.6008 -4341.4249 -4335.4410 PRESSURE: 3212 -4470.52 -86.4892 -59.3054 -86.4892 -4512.84 14.5699 -59.3054 14.5699 -4047.9 GPRESSURE: 3212 -4466.05 -85.4192 -61.2081 -83.7446 -4512.37 16.0711 -58.0607 13.7521 -4046.94 ENERGY: 3212 2591.9262 3610.6849 5545.1176 9.5739 -91004.1507 2320.6454 0.0000 0.0000 0.0000 -76926.2028 0.0000 -76926.2028 -76926.2028 0.0000 -4343.7544 -4341.7848 329585.6008 -4343.7544 -4341.7848 PRESSURE: 3213 -4486.23 -93.1838 -59.0012 -93.1838 -4526.77 20.0434 -59.0012 20.0434 -4057.54 GPRESSURE: 3213 -4481.28 -91.7959 -61.5232 -90.0096 -4527.9 21.2403 -56.9619 17.7463 -4055.49 ENERGY: 3213 2594.8922 3611.8616 5544.9954 9.6817 -91003.5618 2323.4284 0.0000 0.0000 0.0000 -76918.7025 0.0000 -76918.7025 -76918.7025 0.0000 -4356.8448 -4354.8892 329585.6008 -4356.8448 -4354.8892 LINE MINIMIZER BRACKET: DX 0.000964675 0.00192935 DU -0.158354 7.50028 DUDX -1486.28 1173.54 6599.81 PRESSURE: 3214 -4468.68 -84.9985 -59.4364 -84.9985 -4511.26 13.3547 -59.4364 13.3547 -4047.3 GPRESSURE: 3214 -4462.87 -84.0001 -61.1891 -82.3516 -4509.01 14.9436 -58.3385 12.8608 -4045.15 ENERGY: 3214 2592.2579 3610.7267 5545.1602 9.5638 -91004.3789 2320.1974 0.0000 0.0000 0.0000 -76926.4729 0.0000 -76926.4729 -76926.4729 0.0000 -4342.4105 -4339.0094 329585.6008 -4342.4105 -4339.0094 LINE MINIMIZER BRACKET: DX 0.000541527 0.000423148 DU -0.42852 0.270165 DUDX -1486.28 3.26584 1173.54 LINE MINIMIZER REDUCING GRADIENT FROM 7609.19 TO 7.60919 PRESSURE: 3215 -4465.2 -82.1513 -63.0105 -82.1513 -4507.9 11.5749 -63.0105 11.5749 -4044.11 GPRESSURE: 3215 -4453.36 -80.8292 -64.8145 -79.3886 -4500.87 12.6935 -61.1386 11.2185 -4037.15 ENERGY: 3215 2595.2639 3611.5768 5545.0128 9.5236 -91011.9466 2320.7472 0.0000 0.0000 0.0000 -76929.8224 0.0000 -76929.8224 -76929.8224 0.0000 -4339.0680 -4330.4608 329585.6008 -4339.0680 -4330.4608 PRESSURE: 3216 -4467.44 -79.5357 -66.6119 -79.5357 -4510.21 9.96344 -66.6119 9.96344 -4046.32 GPRESSURE: 3216 -4444.5 -77.9124 -68.3757 -76.6981 -4493.37 10.5825 -63.8287 9.64552 -4029.59 ENERGY: 3216 2603.2878 3613.5748 5544.9131 9.5251 -91019.8891 2321.8740 0.0000 0.0000 0.0000 -76926.7142 0.0000 -76926.7142 -76926.7142 0.0000 -4341.3195 -4322.4858 329585.6008 -4341.3195 -4322.4858 LINE MINIMIZER BRACKET: DX 0.000871675 0.000871675 DU -3.34949 3.10823 DUDX -7609.19 -158.858 7394.59 PRESSURE: 3217 -4465.17 -81.8916 -63.3658 -81.8916 -4507.87 11.4169 -63.3658 11.4169 -4044.09 GPRESSURE: 3217 -4452.46 -80.5372 -65.1696 -79.1195 -4500.09 12.4846 -61.4108 11.0666 -4036.38 ENERGY: 3217 2595.8399 3611.7249 5545.0007 9.5218 -91012.7260 2320.8329 0.0000 0.0000 0.0000 -76929.8057 0.0000 -76929.8057 -76929.8057 0.0000 -4339.0446 -4329.6418 329585.6008 -4339.0446 -4329.6418 LINE MINIMIZER BRACKET: DX 0.000871675 8.71675e-05 DU -3.34949 0.0166898 DUDX -7609.19 -158.858 591.194 PRESSURE: 3218 -4465.17 -82.0952 -63.081 -82.0952 -4507.89 11.5457 -63.081 11.5457 -4044.1 GPRESSURE: 3218 -4453.14 -80.7652 -64.8859 -79.3297 -4500.69 12.653 -61.1906 11.1906 -4036.97 ENERGY: 3218 2595.3901 3611.6094 5545.0100 9.5231 -91012.1182 2320.7661 0.0000 0.0000 0.0000 -76929.8195 0.0000 -76929.8195 -76929.8195 0.0000 -4339.0522 -4330.2684 329585.6008 -4339.0522 -4330.2684 LINE MINIMIZER BRACKET: DX 0.000871675 1.97634e-05 DU -3.34949 0.00289431 DUDX -7609.19 -158.858 11.2059 PRESSURE: 3219 -4465.18 -82.1351 -63.0301 -82.1351 -4507.89 11.5637 -63.0301 11.5637 -4044.1 GPRESSURE: 3219 -4453.3 -80.8111 -64.8341 -79.3711 -4500.82 12.6794 -61.1533 11.2073 -4037.1 ENERGY: 3219 2595.2965 3611.5852 5545.0121 9.5234 -91011.9882 2320.7521 0.0000 0.0000 0.0000 -76929.8189 0.0000 -76929.8189 -76929.8189 0.0000 -4339.0600 -4330.4070 329585.6008 -4339.0600 -4330.4070 LINE MINIMIZER BRACKET: DX 0.000871675 5.14168e-06 DU -3.34949 0.00349609 DUDX -7609.19 -158.858 -114.624 PRESSURE: 3220 -4465.2 -82.1513 -63.0105 -82.1513 -4507.9 11.5749 -63.0105 11.5749 -4044.11 GPRESSURE: 3220 -4453.36 -80.8292 -64.8145 -79.3886 -4500.87 12.6935 -61.1386 11.2185 -4037.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2595.2639 3611.5768 5545.0128 9.5236 -91011.9466 2320.7472 0.0000 0.0000 0.0000 -76929.8224 0.0000 -76929.8224 -76929.8224 0.0000 -4339.0680 -4330.4608 329585.6008 -4339.0680 -4330.4608 LINE MINIMIZER REDUCING GRADIENT FROM 4950.69 TO 4.95069 PRESSURE: 3221 -4473.82 -81.9127 -61.0623 -81.9127 -4514.04 10.7099 -61.0623 10.7099 -4047.53 GPRESSURE: 3221 -4459.19 -81.2084 -62.5802 -79.6894 -4504.73 12.3049 -59.0988 11.3642 -4036.47 ENERGY: 3221 2597.0145 3612.9031 5544.9481 9.5026 -91017.1268 2320.8623 0.0000 0.0000 0.0000 -76931.8962 0.0000 -76931.8962 -76931.8962 0.0000 -4345.1314 -4333.4648 329585.6008 -4345.1314 -4333.4648 PRESSURE: 3222 -4483.28 -81.6243 -59.163 -81.6243 -4521.02 9.83946 -59.163 9.83946 -4051.77 GPRESSURE: 3222 -4465.02 -81.5392 -60.385 -79.9465 -4508.59 11.9264 -57.0947 11.5058 -4035.8 ENERGY: 3222 2599.7354 3614.5016 5544.8984 9.5038 -91022.2663 2321.0665 0.0000 0.0000 0.0000 -76932.5606 0.0000 -76932.5606 -76932.5606 0.0000 -4352.0275 -4336.4712 329585.6008 -4352.0275 -4336.4712 PRESSURE: 3223 -4505.2 -81.0826 -55.3399 -81.0826 -4538.15 8.13108 -55.3399 8.13108 -4063 GPRESSURE: 3223 -4477.17 -82.2203 -55.9371 -80.4961 -4516.94 11.2156 -53.03 11.8231 -4034.72 ENERGY: 3223 2608.0842 3618.5157 5544.8439 9.5731 -91032.8298 2321.7573 0.0000 0.0000 0.0000 -76930.0556 0.0000 -76930.0556 -76930.0556 0.0000 -4368.7794 -4342.9439 329585.6008 -4368.7794 -4342.9439 LINE MINIMIZER BRACKET: DX 0.000544232 0.00108846 DU -0.664393 2.50498 DUDX -2526.89 -98.9359 4775.97 PRESSURE: 3224 -4485.33 -81.5635 -58.7682 -81.5635 -4522.59 9.68923 -58.7682 9.68923 -4052.75 GPRESSURE: 3224 -4466.24 -81.5972 -59.9289 -79.9952 -4509.42 11.8754 -56.6782 11.5585 -4035.7 ENERGY: 3224 2600.3959 3614.8540 5544.8903 9.5067 -91023.3326 2321.1184 0.0000 0.0000 0.0000 -76932.5674 0.0000 -76932.5674 -76932.5674 0.0000 -4353.5570 -4337.1213 329585.6008 -4353.5570 -4337.1213 LINE MINIMIZER BRACKET: DX 0.000108846 0.000979618 DU -0.00674995 2.51173 DUDX -98.9359 386.915 4775.97 PRESSURE: 3225 -4484.42 -81.5898 -58.9504 -81.5898 -4521.91 9.74833 -58.9504 9.74833 -4052.34 GPRESSURE: 3225 -4465.69 -81.5718 -60.1389 -79.9751 -4509.06 11.892 -56.8696 11.5302 -4035.76 ENERGY: 3225 2600.1065 3614.7008 5544.8937 9.5054 -91022.8682 2321.0956 0.0000 0.0000 0.0000 -76932.5663 0.0000 -76932.5663 -76932.5663 0.0000 -4352.8880 -4336.8351 329585.6008 -4352.8880 -4336.8351 LINE MINIMIZER BRACKET: DX 4.69054e-05 0.000979618 DU -0.00104572 2.51173 DUDX 177.391 386.915 4775.97 PRESSURE: 3226 -4485.33 -81.5635 -58.7682 -81.5635 -4522.59 9.68923 -58.7682 9.68923 -4052.75 GPRESSURE: 3226 -4466.24 -81.5972 -59.9289 -79.9952 -4509.42 11.8754 -56.6782 11.5585 -4035.7 ENERGY: 3226 2600.3959 3614.8540 5544.8903 9.5067 -91023.3326 2321.1184 0.0000 0.0000 0.0000 -76932.5674 0.0000 -76932.5674 -76932.5674 0.0000 -4353.5570 -4337.1213 329585.6008 -4353.5570 -4337.1213 LINE MINIMIZER REDUCING GRADIENT FROM 4947.78 TO 4.94778 PRESSURE: 3227 -4470.66 -79.3665 -59.6082 -79.3665 -4511.34 7.80761 -59.6082 7.80761 -4045.94 GPRESSURE: 3227 -4458.2 -79.6008 -59.9827 -78.4446 -4503.86 10.8215 -57.0728 10.8704 -4033.41 ENERGY: 3227 2598.4311 3615.6274 5544.8167 9.4710 -91024.1633 2321.4029 0.0000 0.0000 0.0000 -76934.4142 0.0000 -76934.4142 -76934.4142 0.0000 -4342.6464 -4331.8220 329585.6008 -4342.6464 -4331.8220 PRESSURE: 3228 -4457.05 -77.23 -60.4638 -77.23 -4501.05 5.96916 -60.4638 5.96916 -4040.08 GPRESSURE: 3228 -4450.33 -77.6549 -60.0373 -76.9367 -4498.34 9.79639 -57.4714 10.2149 -4031.18 ENERGY: 3228 2597.4256 3616.7199 5544.7598 9.4532 -91025.0325 2321.7883 0.0000 0.0000 0.0000 -76934.8857 0.0000 -76934.8857 -76934.8857 0.0000 -4332.7266 -4326.6149 329585.6008 -4332.7266 -4326.6149 PRESSURE: 3229 -4432.77 -72.9283 -62.2272 -72.9283 -4483.47 2.3474 -62.2272 2.3474 -4031.46 GPRESSURE: 3229 -4434.81 -73.699 -60.1649 -73.8584 -4487.59 7.8051 -58.2713 8.92112 -4027.18 ENERGY: 3229 2598.2902 3619.8617 5544.6957 9.4716 -91026.9398 2322.8798 0.0000 0.0000 0.0000 -76931.7409 0.0000 -76931.7409 -76931.7409 0.0000 -4315.9040 -4316.5286 329585.6008 -4315.9040 -4316.5286 LINE MINIMIZER BRACKET: DX 0.000510221 0.00102044 DU -0.471508 3.14479 DUDX -2283.19 386.363 5750.15 PRESSURE: 3230 -4459 -77.5379 -60.3536 -77.5379 -4502.53 6.25074 -60.3536 6.25074 -4040.93 GPRESSURE: 3230 -4451.48 -77.9359 -60.0481 -77.154 -4499.17 9.95656 -57.4303 10.323 -4031.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2597.5136 3616.5388 5544.7671 9.4547 -91024.9221 2321.7250 0.0000 0.0000 0.0000 -76934.9229 0.0000 -76934.9229 -76934.9229 0.0000 -4334.1504 -4327.4001 329585.6008 -4334.1504 -4327.4001 LINE MINIMIZER BRACKET: DX 0.000435008 7.52126e-05 DU -0.508751 0.0372429 DUDX -2283.19 -7.51953 386.363 PRESSURE: 3231 -4458.8 -77.506 -60.371 -77.506 -4502.38 6.22751 -60.371 6.22751 -4040.85 GPRESSURE: 3231 -4451.37 -77.9067 -60.0535 -77.1314 -4499.09 9.94542 -57.4409 10.3177 -4031.52 ENERGY: 3231 2597.5039 3616.5566 5544.7664 9.4545 -91024.9358 2321.7312 0.0000 0.0000 0.0000 -76934.9232 0.0000 -76934.9232 -76934.9232 0.0000 -4334.0102 -4327.3246 329585.6008 -4334.0102 -4327.3246 LINE MINIMIZER BRACKET: DX 7.52126e-06 6.76913e-05 DU -0.000293203 0.0375361 DUDX -7.51953 31.8332 386.363 PRESSURE: 3232 -4458.84 -77.5125 -60.3679 -77.5125 -4502.42 6.23472 -60.3679 6.23472 -4040.87 GPRESSURE: 3232 -4451.39 -77.9127 -60.0533 -77.136 -4499.11 9.9501 -57.4394 10.3211 -4031.53 ENERGY: 3232 2597.5060 3616.5526 5544.7665 9.4546 -91024.9343 2321.7298 0.0000 0.0000 0.0000 -76934.9248 0.0000 -76934.9248 -76934.9248 0.0000 -4334.0436 -4327.3434 329585.6008 -4334.0436 -4327.3434 LINE MINIMIZER BRACKET: DX 5.83079e-06 1.69046e-06 DU -0.00181993 0.00152673 DUDX -7.51953 22.9702 31.8332 PRESSURE: 3233 -4458.86 -77.5174 -60.3693 -77.5174 -4502.43 6.23164 -60.3693 6.23164 -4040.88 GPRESSURE: 3233 -4451.4 -77.9175 -60.0554 -77.1403 -4499.11 9.94624 -57.4411 10.3166 -4031.54 ENERGY: 3233 2597.5068 3616.5512 5544.7666 9.4546 -91024.9357 2321.7293 0.0000 0.0000 0.0000 -76934.9272 0.0000 -76934.9272 -76934.9272 0.0000 -4334.0573 -4327.3520 329585.6008 -4334.0573 -4327.3520 LINE MINIMIZER BRACKET: DX 5.24771e-06 5.83079e-07 DU -0.00426326 0.00244333 DUDX -7.51953 19.9288 22.9702 PRESSURE: 3234 -4458.87 -77.5201 -60.3666 -77.5201 -4502.44 6.23297 -60.3666 6.23297 -4040.88 GPRESSURE: 3234 -4451.41 -77.9201 -60.0534 -77.1423 -4499.12 9.9467 -57.4391 10.3167 -4031.54 ENERGY: 3234 2597.5075 3616.5500 5544.7666 9.4546 -91024.9337 2321.7289 0.0000 0.0000 0.0000 -76934.9261 0.0000 -76934.9261 -76934.9261 0.0000 -4334.0658 -4327.3561 329585.6008 -4334.0658 -4327.3561 LINE MINIMIZER BRACKET: DX 5.24771e-07 5.83079e-07 DU -0.00108455 0.00244333 DUDX 17.189 19.9288 22.9702 PRESSURE: 3235 -4458.86 -77.5174 -60.3693 -77.5174 -4502.43 6.23164 -60.3693 6.23164 -4040.88 GPRESSURE: 3235 -4451.4 -77.9175 -60.0554 -77.1403 -4499.11 9.94624 -57.4411 10.3166 -4031.54 ENERGY: 3235 2597.5068 3616.5512 5544.7666 9.4546 -91024.9357 2321.7293 0.0000 0.0000 0.0000 -76934.9272 0.0000 -76934.9272 -76934.9272 0.0000 -4334.0573 -4327.3520 329585.6008 -4334.0573 -4327.3520 LINE MINIMIZER REDUCING GRADIENT FROM 4154.8 TO 4.1548 PRESSURE: 3236 -4450.12 -79.5953 -60.0181 -79.5953 -4492.77 7.257 -60.0181 7.257 -4027.33 GPRESSURE: 3236 -4452.9 -78.9608 -58.7949 -79.2699 -4498.49 10.382 -56.7742 10.5959 -4029.76 ENERGY: 3236 2593.3718 3617.1071 5544.6909 9.4122 -91023.5734 2322.3404 0.0000 0.0000 0.0000 -76936.6510 0.0000 -76936.6510 -76936.6510 0.0000 -4323.4078 -4327.0499 329585.6008 -4323.4078 -4327.0499 PRESSURE: 3237 -4442.32 -81.6357 -59.6802 -81.6357 -4483.98 8.27097 -59.6802 8.27097 -4014.67 GPRESSURE: 3237 -4454.61 -79.9734 -57.5407 -81.3635 -4497.98 10.8079 -56.1198 10.86 -4028.18 ENERGY: 3237 2590.0687 3617.9829 5544.6331 9.3899 -91022.3233 2323.0301 0.0000 0.0000 0.0000 -76937.2185 0.0000 -76937.2185 -76937.2185 0.0000 -4313.6590 -4326.9219 329585.6008 -4313.6590 -4326.9219 PRESSURE: 3238 -4429.24 -85.7285 -58.9997 -85.7285 -4468.8 10.4921 -58.9997 10.4921 -3991.66 GPRESSURE: 3238 -4458.33 -82.0302 -55.0228 -85.5836 -4497.14 11.8561 -54.7893 11.5491 -4025.26 ENERGY: 3238 2585.9603 3620.6947 5544.5706 9.4044 -91019.9173 2324.6575 0.0000 0.0000 0.0000 -76934.6297 0.0000 -76934.6297 -76934.6297 0.0000 -4296.5682 -4326.9103 329585.6008 -4296.5682 -4326.9103 LINE MINIMIZER BRACKET: DX 0.000574543 0.00114909 DU -0.567575 2.58881 DUDX -2018.2 122.72 4422.12 PRESSURE: 3239 -4443.08 -81.4542 -59.6981 -81.4542 -4484.82 8.16678 -59.6981 8.16678 -4015.9 GPRESSURE: 3239 -4454.44 -79.8953 -57.6502 -81.1741 -4498.02 10.7619 -56.1694 10.83 -4028.34 ENERGY: 3239 2590.3616 3617.8809 5544.6381 9.3912 -91022.4492 2322.9575 0.0000 0.0000 0.0000 -76937.2199 0.0000 -76937.2199 -76937.2199 0.0000 -4314.6004 -4326.9332 329585.6008 -4314.6004 -4326.9332 LINE MINIMIZER BRACKET: DX 0.000517089 5.74543e-05 DU -0.568886 0.0013113 DUDX -2018.2 -91.6315 122.72 PRESSURE: 3240 -4442.77 -81.5316 -59.693 -81.5316 -4484.48 8.19873 -59.693 8.19873 -4015.41 GPRESSURE: 3240 -4454.51 -79.9309 -57.6087 -81.2542 -4498 10.77 -56.1518 10.8324 -4028.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2590.2434 3617.9214 5544.6361 9.3907 -91022.3975 2322.9865 0.0000 0.0000 0.0000 -76937.2195 0.0000 -76937.2195 -76937.2195 0.0000 -4314.2211 -4326.9271 329585.6008 -4314.2211 -4326.9271 LINE MINIMIZER BRACKET: DX 0.000517089 2.29987e-05 DU -0.568886 0.000316266 DUDX -2018.2 -91.6315 -5.82916 PRESSURE: 3241 -4443.08 -81.4542 -59.6981 -81.4542 -4484.82 8.16678 -59.6981 8.16678 -4015.9 GPRESSURE: 3241 -4454.44 -79.8953 -57.6502 -81.1741 -4498.02 10.7619 -56.1694 10.83 -4028.34 ENERGY: 3241 2590.3616 3617.8809 5544.6381 9.3912 -91022.4492 2322.9575 0.0000 0.0000 0.0000 -76937.2199 0.0000 -76937.2199 -76937.2199 0.0000 -4314.6004 -4326.9332 329585.6008 -4314.6004 -4326.9332 LINE MINIMIZER REDUCING GRADIENT FROM 3610.07 TO 3.61007 PRESSURE: 3242 -4446.82 -79.1193 -59.857 -79.1193 -4488.11 6.61007 -59.857 6.61007 -4021.93 GPRESSURE: 3242 -4455.82 -76.7797 -57.4614 -78.3323 -4499.51 7.4683 -56.5572 7.14935 -4032.56 ENERGY: 3242 2590.6031 3618.9535 5544.5365 9.4243 -91026.3709 2324.0543 0.0000 0.0000 0.0000 -76938.7991 0.0000 -76938.7991 -76938.7991 0.0000 -4318.9540 -4329.2978 329585.6008 -4318.9540 -4329.2978 PRESSURE: 3243 -4451.4 -76.8953 -59.9756 -76.8953 -4492.1 5.13642 -59.9756 5.13642 -4028.73 GPRESSURE: 3243 -4457.42 -73.7713 -57.2228 -75.6025 -4501.06 4.24375 -56.893 3.54136 -4036.98 ENERGY: 3243 2591.7472 3620.2926 5544.4472 9.4741 -91030.3617 2325.2181 0.0000 0.0000 0.0000 -76939.1825 0.0000 -76939.1825 -76939.1825 0.0000 -4324.0782 -4331.8176 329585.6008 -4324.0782 -4331.8176 PRESSURE: 3244 -4462.87 -72.3453 -60.2147 -72.3453 -4502.43 2.00322 -60.2147 2.00322 -4044.28 GPRESSURE: 3244 -4461.06 -67.6799 -56.7255 -70.0601 -4504.59 -2.41201 -57.5335 -3.91002 -4045.94 ENERGY: 3244 2596.7466 3623.7698 5544.3053 9.6240 -91038.4612 2327.7561 0.0000 0.0000 0.0000 -76936.2594 0.0000 -76936.2594 -76936.2594 0.0000 -4336.5248 -4337.2009 329585.6008 -4336.5248 -4337.2009 LINE MINIMIZER BRACKET: DX 0.000614241 0.00122848 DU -0.38342 2.92316 DUDX -1598.69 416.677 4464.17 PRESSURE: 3245 -4450.46 -77.3313 -59.9347 -77.3313 -4491.29 5.43887 -59.9347 5.43887 -4027.29 GPRESSURE: 3245 -4457.12 -74.364 -57.2522 -76.1393 -4500.79 4.89771 -56.8075 4.27173 -4036.06 ENERGY: 3245 2591.4459 3620.0032 5544.4641 9.4628 -91029.5770 2324.9797 0.0000 0.0000 0.0000 -76939.2212 0.0000 -76939.2212 -76939.2212 0.0000 -4323.0140 -4331.3240 329585.6008 -4323.0140 -4331.3240 LINE MINIMIZER BRACKET: DX 0.000491298 0.000122942 DU -0.422112 0.0386924 DUDX -1598.69 12.9776 416.677 PRESSURE: 3246 -4450.08 -77.5006 -59.9296 -77.5006 -4490.96 5.55318 -59.9296 5.55318 -4026.73 GPRESSURE: 3246 -4456.99 -74.5955 -57.2769 -76.3482 -4500.66 5.15266 -56.7859 4.55641 -4035.7 ENERGY: 3246 2591.3357 3619.8906 5544.4710 9.4585 -91029.2560 2324.8852 0.0000 0.0000 0.0000 -76939.2151 0.0000 -76939.2151 -76939.2151 0.0000 -4322.5877 -4331.1190 329585.6008 -4322.5877 -4331.1190 LINE MINIMIZER BRACKET: DX 4.91298e-05 0.000122942 DU -0.00613633 0.0386924 DUDX -148.34 12.9776 416.677 PRESSURE: 3247 -4450.43 -77.3429 -59.9353 -77.3429 -4491.27 5.45062 -59.9353 5.45062 -4027.23 GPRESSURE: 3247 -4457.11 -74.382 -57.2561 -76.1551 -4500.79 4.92364 -56.8066 4.30087 -4036.02 ENERGY: 3247 2591.4346 3619.9919 5544.4648 9.4623 -91029.5487 2324.9702 0.0000 0.0000 0.0000 -76939.2248 0.0000 -76939.2248 -76939.2248 0.0000 -4322.9756 -4331.3079 329585.6008 -4322.9756 -4331.3079 LINE MINIMIZER BRACKET: DX 4.42168e-05 4.91298e-06 DU -0.00968749 0.00355116 DUDX -148.34 -3.19356 12.9776 LINE MINIMIZER REDUCING GRADIENT FROM 3946.26 TO 3.94626 PRESSURE: 3248 -4462.71 -77.9692 -59.7106 -77.9692 -4502.28 6.67785 -59.7106 6.67785 -4032.92 GPRESSURE: 3248 -4461.61 -75.227 -57.6043 -76.8112 -4504.19 5.59926 -57.4672 5.04535 -4033.6 ENERGY: 3248 2594.0793 3620.4401 5544.3902 9.4866 -91035.8114 2326.3731 0.0000 0.0000 0.0000 -76941.0420 0.0000 -76941.0420 -76941.0420 0.0000 -4332.6357 -4333.1354 329585.6008 -4332.6357 -4333.1354 PRESSURE: 3249 -4475.67 -78.6139 -59.4869 -78.6139 -4514.16 7.9358 -59.4869 7.9358 -4039.17 GPRESSURE: 3249 -4466.11 -76.1034 -57.9455 -77.4902 -4507.74 6.28407 -58.1263 5.79372 -4031.08 ENERGY: 3249 2597.4004 3621.0870 5544.3270 9.5265 -91042.0600 2327.8527 0.0000 0.0000 0.0000 -76941.8663 0.0000 -76941.8663 -76941.8663 0.0000 -4342.9963 -4334.9744 329585.6008 -4342.9963 -4334.9744 PRESSURE: 3250 -4504.01 -79.9057 -59.0838 -79.9057 -4540.27 10.5761 -59.0838 10.5761 -4054.07 GPRESSURE: 3250 -4475.5 -77.8831 -58.648 -78.8746 -4515.02 7.68494 -59.4761 7.34087 -4026.46 TIMING: 3250 CPU: 469.366, 0.14124/step Wall: 469.366, 0.14124/step, 0.0294251 hours remaining, 2578.437500 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 2606.0747 3622.9772 5544.2344 9.6532 -91054.7796 2331.0532 0.0000 0.0000 0.0000 -76940.7869 0.0000 -76940.7869 -76940.7869 0.0000 -4366.1170 -4338.9916 329585.6008 -4366.1170 -4338.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER BRACKET: DX 0.000573652 0.0011473 DU -0.824312 1.0794 DUDX -2296 -640.953 2686.68 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 -4481.17 -78.909 -59.4398 -78.909 -4519.29 8.49747 -59.4398 8.49747 -4042 GPRESSURE: 3251 -4467.99 -76.4933 -58.1251 -77.8033 -4509.28 6.60939 -58.4347 6.14536 -4030.18 ENERGY: 3251 2598.9389 3621.4058 5544.3046 9.5472 -91044.6674 2328.4747 0.0000 0.0000 0.0000 -76941.9963 0.0000 -76941.9963 -76941.9963 0.0000 -4347.4862 -4335.8167 329585.6008 -4347.4862 -4335.8167 LINE MINIMIZER BRACKET: DX 0.000232452 0.000914852 DU -0.129969 1.20937 DUDX -640.953 30.9986 2686.68 PRESSURE: 3252 -4480.6 -78.8822 -59.4397 -78.8822 -4518.78 8.4392 -59.4397 8.4392 -4041.7 GPRESSURE: 3252 -4467.79 -76.4571 -58.1019 -77.7742 -4509.14 6.5744 -58.4 6.10832 -4030.25 ENERGY: 3252 2598.7800 3621.3724 5544.3068 9.5450 -91044.4022 2328.4119 0.0000 0.0000 0.0000 -76941.9861 0.0000 -76941.9861 -76941.9861 0.0000 -4347.0268 -4335.7269 329585.6008 -4347.0268 -4335.7269 LINE MINIMIZER BRACKET: DX 2.32452e-05 0.000914852 DU -0.010165 1.20937 DUDX -36.1967 30.9986 2686.68 PRESSURE: 3253 -4481.11 -78.9087 -59.4371 -78.9087 -4519.23 8.49163 -59.4371 8.49163 -4041.97 GPRESSURE: 3253 -4467.97 -76.4921 -58.1196 -77.8028 -4509.27 6.60541 -58.4289 6.14166 -4030.19 ENERGY: 3253 2598.9229 3621.4024 5544.3048 9.5470 -91044.6397 2328.4684 0.0000 0.0000 0.0000 -76941.9941 0.0000 -76941.9941 -76941.9941 0.0000 -4347.4388 -4335.8061 329585.6008 -4347.4388 -4335.8061 LINE MINIMIZER BRACKET: DX 2.32452e-06 0.000914852 DU -0.00217983 1.20937 DUDX 24.3155 30.9986 2686.68 PRESSURE: 3254 -4481.17 -78.909 -59.4398 -78.909 -4519.29 8.49747 -59.4398 8.49747 -4042 GPRESSURE: 3254 -4467.99 -76.4933 -58.1251 -77.8033 -4509.28 6.60939 -58.4347 6.14536 -4030.18 ENERGY: 3254 2598.9389 3621.4058 5544.3046 9.5472 -91044.6674 2328.4747 0.0000 0.0000 0.0000 -76941.9963 0.0000 -76941.9963 -76941.9963 0.0000 -4347.4862 -4335.8167 329585.6008 -4347.4862 -4335.8167 LINE MINIMIZER REDUCING GRADIENT FROM 4732.02 TO 4.73202 PRESSURE: 3255 -4479.46 -78.399 -59.1413 -78.399 -4516.55 10.0738 -59.1413 10.0738 -4036.68 GPRESSURE: 3255 -4468.16 -77.3171 -58.8566 -77.8742 -4507.89 8.19589 -59.1152 8.20424 -4026.84 ENERGY: 3255 2597.4882 3620.1455 5544.2370 9.5430 -91045.1383 2329.7027 0.0000 0.0000 0.0000 -76944.0218 0.0000 -76944.0218 -76944.0218 0.0000 -4344.2324 -4334.2982 329585.6008 -4344.2324 -4334.2982 PRESSURE: 3256 -4478.53 -77.8549 -58.8408 -77.8549 -4514.62 11.717 -58.8408 11.717 -4032.11 GPRESSURE: 3256 -4468.28 -78.1069 -59.581 -77.915 -4506.43 9.80846 -59.78 10.2841 -4023.46 ENERGY: 3256 2596.7487 3619.0759 5544.1813 9.5523 -91045.5448 2331.0252 0.0000 0.0000 0.0000 -76944.9614 0.0000 -76944.9614 -76944.9614 0.0000 -4341.7514 -4332.7217 329585.6008 -4341.7514 -4332.7217 PRESSURE: 3257 -4479.45 -76.8977 -58.2624 -76.8977 -4513.72 15.1303 -58.2624 15.1303 -4025.59 GPRESSURE: 3257 -4468.81 -79.8488 -61.041 -78.1566 -4503.9 13.0432 -61.1228 14.4426 -4016.92 ENERGY: 3257 2597.4058 3617.5094 5544.1057 9.6113 -91046.5864 2333.9705 0.0000 0.0000 0.0000 -76943.9837 0.0000 -76943.9837 -76943.9837 0.0000 -4339.5849 -4329.8755 329585.6008 -4339.5849 -4329.8755 LINE MINIMIZER BRACKET: DX 0.00051863 0.00103726 DU -0.93963 0.977673 DUDX -2831.94 -924.464 2921.57 PRESSURE: 3258 -4478.44 -77.5983 -58.7041 -77.5983 -4514.05 12.5472 -58.7041 12.5472 -4030.23 GPRESSURE: 3258 -4468.4 -78.515 -59.952 -77.9461 -4505.78 10.6061 -60.1203 11.3119 -4021.86 ENERGY: 3258 2596.6459 3618.6170 5544.1581 9.5619 -91045.8041 2331.7163 0.0000 0.0000 0.0000 -76945.1050 0.0000 -76945.1050 -76945.1050 0.0000 -4340.9035 -4332.0140 329585.6008 -4340.9035 -4332.0140 LINE MINIMIZER BRACKET: DX 0.000256803 0.000780458 DU -0.143564 1.12124 DUDX -924.464 23.2842 2921.57 PRESSURE: 3259 -4478.45 -77.6161 -58.7171 -77.6161 -4514.11 12.4585 -58.7171 12.4585 -4030.42 GPRESSURE: 3259 -4468.4 -78.4665 -59.9151 -77.9354 -4505.86 10.5209 -60.0852 11.203 -4022.03 ENERGY: 3259 2596.6483 3618.6608 5544.1603 9.5608 -91045.7868 2331.6461 0.0000 0.0000 0.0000 -76945.1106 0.0000 -76945.1106 -76945.1106 0.0000 -4340.9892 -4332.0944 329585.6008 -4340.9892 -4332.0944 LDB: ============= START OF LOAD BALANCING ============== 495.041 LDB: ============== END OF LOAD BALANCING =============== 495.041 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 495.042 LINE MINIMIZER BRACKET: DX 0.000231122 2.56803e-05 DU -0.149176 0.00561205 DUDX -924.464 -71.6738 23.2842 PRESSURE: 3260 -4478.45 -77.6134 -58.7154 -77.6134 -4514.1 12.4732 -58.7154 12.4732 -4030.39 GPRESSURE: 3260 -4468.4 -78.472 -59.9196 -77.9363 -4505.85 10.5356 -60.0894 11.2201 -4022.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2596.6479 3618.6553 5544.1600 9.5609 -91045.7911 2331.6547 0.0000 0.0000 0.0000 -76945.1122 0.0000 -76945.1122 -76945.1122 0.0000 -4340.9811 -4332.0872 329585.6008 -4340.9811 -4332.0872 LINE MINIMIZER BRACKET: DX 3.17117e-06 2.25091e-05 DU -0.00161135 0.0072234 DUDX -71.6738 -59.9689 23.2842 PRESSURE: 3261 -4478.44 -77.6058 -58.7144 -77.6058 -4514.1 12.4806 -58.7144 12.4806 -4030.37 GPRESSURE: 3261 -4468.4 -78.4701 -59.9226 -77.9312 -4505.85 10.543 -60.0926 11.229 -4021.99 ENERGY: 3261 2596.6477 3618.6515 5544.1598 9.5610 -91045.7927 2331.6609 0.0000 0.0000 0.0000 -76945.1119 0.0000 -76945.1119 -76945.1119 0.0000 -4340.9735 -4332.0801 329585.6008 -4340.9735 -4332.0801 LINE MINIMIZER BRACKET: DX 3.17117e-06 2.25091e-06 DU -0.00161135 0.000292573 DUDX -71.6738 -59.9689 -51.6382 PRESSURE: 3262 -4478.45 -77.6134 -58.7154 -77.6134 -4514.1 12.4732 -58.7154 12.4732 -4030.39 GPRESSURE: 3262 -4468.4 -78.472 -59.9196 -77.9363 -4505.85 10.5356 -60.0894 11.2201 -4022.01 ENERGY: 3262 2596.6479 3618.6553 5544.1600 9.5609 -91045.7911 2331.6547 0.0000 0.0000 0.0000 -76945.1122 0.0000 -76945.1122 -76945.1122 0.0000 -4340.9811 -4332.0872 329585.6008 -4340.9811 -4332.0872 LINE MINIMIZER REDUCING GRADIENT FROM 5473.59 TO 5.47359 PRESSURE: 3263 -4466.37 -75.266 -59.7924 -75.266 -4495.4 9.80815 -59.7924 9.80815 -4018.46 GPRESSURE: 3263 -4461.98 -76.8053 -60.0462 -76.0415 -4492.93 7.1257 -60.3185 8.45505 -4016.09 ENERGY: 3263 2594.1043 3616.3585 5544.0949 9.5437 -91043.8394 2332.6812 0.0000 0.0000 0.0000 -76947.0570 0.0000 -76947.0570 -76947.0570 0.0000 -4326.7417 -4323.6651 329585.6008 -4326.7417 -4323.6651 PRESSURE: 3264 -4455.46 -72.9519 -60.7758 -72.9519 -4477.71 7.15458 -60.7758 7.15458 -4007.51 GPRESSURE: 3264 -4455.81 -75.1799 -60.076 -74.1794 -4480.06 3.69312 -60.4517 5.66922 -4010.26 ENERGY: 3264 2592.6094 3614.3129 5544.0397 9.5364 -91041.9489 2333.8208 0.0000 0.0000 0.0000 -76947.6297 0.0000 -76947.6297 -76947.6297 0.0000 -4313.5610 -4315.3756 329585.6008 -4313.5610 -4315.3756 PRESSURE: 3265 -4436.69 -68.4919 -62.7748 -68.4919 -4445.51 1.90589 -62.7748 1.90589 -3988.43 GPRESSURE: 3265 -4443.73 -72.1271 -60.178 -70.6483 -4454.57 -3.23297 -60.7593 0.0300168 -3998.73 ENERGY: 3265 2592.7691 3610.9756 5543.9597 9.5521 -91038.2307 2336.4639 0.0000 0.0000 0.0000 -76944.5103 0.0000 -76944.5103 -76944.5103 0.0000 -4290.2095 -4299.0089 329585.6008 -4290.2095 -4299.0089 LINE MINIMIZER BRACKET: DX 0.000485254 0.000970507 DU -0.572682 3.11937 DUDX -2606.62 270.922 6070.96 PRESSURE: 3266 -4456.47 -73.1613 -60.6697 -73.1613 -4479.42 7.40874 -60.6697 7.40874 -4008.56 GPRESSURE: 3266 -4456.38 -75.3204 -60.0656 -74.3432 -4481.33 4.02806 -60.4312 5.93935 -4010.84 ENERGY: 3266 2592.7116 3614.5062 5544.0448 9.5366 -91042.1211 2333.7016 0.0000 0.0000 0.0000 -76947.6203 0.0000 -76947.6203 -76947.6203 0.0000 -4314.8152 -4316.1823 329585.6008 -4314.8152 -4316.1823 LINE MINIMIZER BRACKET: DX 4.85254e-05 0.000970507 DU -0.0093795 3.11937 DUDX -17.4153 270.922 6070.96 PRESSURE: 3267 -4455.75 -73.0078 -60.7397 -73.0078 -4478.2 7.22289 -60.7397 7.22289 -4007.81 GPRESSURE: 3267 -4455.97 -75.2156 -60.0677 -74.222 -4480.42 3.78445 -60.4402 5.74191 -4010.42 ENERGY: 3267 2592.6381 3614.3691 5544.0412 9.5364 -91041.9937 2333.7859 0.0000 0.0000 0.0000 -76947.6230 0.0000 -76947.6230 -76947.6230 0.0000 -4313.9196 -4315.6050 329585.6008 -4313.9196 -4315.6050 LINE MINIMIZER BRACKET: DX 1.41601e-05 0.000970507 DU -0.00669463 3.11937 DUDX 186.79 270.922 6070.96 PRESSURE: 3268 -4455.46 -72.9519 -60.7758 -72.9519 -4477.71 7.15458 -60.7758 7.15458 -4007.51 GPRESSURE: 3268 -4455.81 -75.1799 -60.076 -74.1794 -4480.06 3.69312 -60.4517 5.66921 -4010.26 ENERGY: 3268 2592.6094 3614.3129 5544.0397 9.5364 -91041.9489 2333.8208 0.0000 0.0000 0.0000 -76947.6297 0.0000 -76947.6297 -76947.6297 0.0000 -4313.5610 -4315.3756 329585.6008 -4313.5610 -4315.3756 LINE MINIMIZER REDUCING GRADIENT FROM 5020.4 TO 5.0204 PRESSURE: 3269 -4454.91 -74.6905 -60.0258 -74.6905 -4480.03 6.1036 -60.0258 6.1036 -4001.33 GPRESSURE: 3269 -4453.94 -76.8935 -57.7403 -76.0974 -4481.87 2.72223 -58.397 5.09954 -4003.6 ENERGY: 3269 2593.3972 3613.0832 5543.9454 9.5216 -91044.3239 2334.9500 0.0000 0.0000 0.0000 -76949.4265 0.0000 -76949.4265 -76949.4265 0.0000 -4312.0892 -4313.1381 329585.6008 -4312.0892 -4313.1381 PRESSURE: 3270 -4455.29 -76.4806 -59.2596 -76.4806 -4483.43 5.03753 -59.2596 5.03753 -3996.08 GPRESSURE: 3270 -4452.11 -78.6635 -55.3951 -78.0728 -4483.83 1.70389 -56.3273 4.48752 -3997 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2595.0781 3612.1126 5543.8673 9.5305 -91046.7360 2336.1940 0.0000 0.0000 0.0000 -76949.9536 0.0000 -76949.9536 -76949.9536 0.0000 -4311.6018 -4310.9812 329585.6008 -4311.6018 -4310.9812 PRESSURE: 3271 -4459.26 -80.1386 -57.6495 -80.1386 -4493 3.09838 -57.6495 3.09838 -3988.44 GPRESSURE: 3271 -4448.92 -82.3145 -50.6416 -82.1165 -4487.73 -0.222302 -52.1298 3.35555 -3984.07 ENERGY: 3271 2601.1191 3610.9488 5543.7600 9.6197 -91051.6825 2339.0510 0.0000 0.0000 0.0000 -76947.1839 0.0000 -76947.1839 -76947.1839 0.0000 -4313.5690 -4306.9078 329585.6008 -4313.5690 -4306.9078 LINE MINIMIZER BRACKET: DX 0.000488515 0.00097703 DU -0.527084 2.76964 DUDX -2424.1 182.834 5437.43 PRESSURE: 3272 -4455.24 -76.2721 -59.317 -76.2721 -4483.04 5.13885 -59.317 5.13885 -3996.55 GPRESSURE: 3272 -4452.32 -78.4567 -55.6114 -77.8466 -4483.63 1.8015 -56.5137 4.54438 -3997.65 ENERGY: 3272 2594.8698 3612.1980 5543.8743 9.5285 -91046.4998 2336.0642 0.0000 0.0000 0.0000 -76949.9649 0.0000 -76949.9649 -76949.9649 0.0000 -4311.6143 -4311.2009 329585.6008 -4311.6143 -4311.2009 LINE MINIMIZER BRACKET: DX 0.000439663 4.88515e-05 DU -0.538393 0.0113091 DUDX -2424.1 -78.3789 182.834 PRESSURE: 3273 -4455.26 -76.2986 -59.3115 -76.2986 -4483.09 5.12562 -59.3115 5.12562 -3996.5 GPRESSURE: 3273 -4452.3 -78.4828 -55.5856 -77.8752 -4483.66 1.789 -56.4918 4.53697 -3997.57 ENERGY: 3273 2594.8957 3612.1870 5543.8734 9.5288 -91046.5335 2336.0806 0.0000 0.0000 0.0000 -76949.9680 0.0000 -76949.9680 -76949.9680 0.0000 -4311.6167 -4311.1777 329585.6008 -4311.6167 -4311.1777 LINE MINIMIZER BRACKET: DX 6.17809e-06 4.26734e-05 DU -0.00311786 0.014427 DUDX -78.3789 -45.3616 182.834 PRESSURE: 3274 -4455.25 -76.3181 -59.3051 -76.3181 -4483.13 5.11538 -59.3051 5.11538 -3996.46 GPRESSURE: 3274 -4452.28 -78.5021 -55.5653 -77.8965 -4483.67 1.77964 -56.474 4.53067 -3997.52 ENERGY: 3274 2594.9136 3612.1795 5543.8728 9.5289 -91046.5523 2336.0919 0.0000 0.0000 0.0000 -76949.9656 0.0000 -76949.9656 -76949.9656 0.0000 -4311.6132 -4311.1562 329585.6008 -4311.6132 -4311.1562 LINE MINIMIZER BRACKET: DX 6.17809e-06 4.26734e-06 DU -0.00311786 0.00243159 DUDX -78.3789 -45.3616 -22.5124 PRESSURE: 3275 -4455.26 -76.2986 -59.3115 -76.2986 -4483.09 5.12562 -59.3115 5.12562 -3996.5 GPRESSURE: 3275 -4452.3 -78.4828 -55.5856 -77.8752 -4483.66 1.789 -56.4918 4.53697 -3997.57 ENERGY: 3275 2594.8957 3612.1870 5543.8734 9.5288 -91046.5335 2336.0806 0.0000 0.0000 0.0000 -76949.9680 0.0000 -76949.9680 -76949.9680 0.0000 -4311.6167 -4311.1777 329585.6008 -4311.6167 -4311.1777 LINE MINIMIZER REDUCING GRADIENT FROM 3437.88 TO 3.43788 PRESSURE: 3276 -4462.87 -76.0865 -59.2165 -76.0865 -4486.43 4.67974 -59.2165 4.67974 -4005.67 GPRESSURE: 3276 -4453 -78.5344 -55.6555 -77.9258 -4480.32 2.86092 -57.0253 4.998 -3999.17 ENERGY: 3276 2597.8477 3612.8441 5543.7886 9.4900 -91052.9951 2337.4413 0.0000 0.0000 0.0000 -76951.5834 0.0000 -76951.5834 -76951.5834 0.0000 -4318.3223 -4310.8306 329585.6008 -4318.3223 -4310.8306 PRESSURE: 3277 -4471.18 -75.8062 -59.1306 -75.8062 -4490.24 4.26633 -59.1306 4.26633 -4015.34 GPRESSURE: 3277 -4453.78 -78.5256 -55.7306 -77.9234 -4476.84 3.95463 -57.5606 5.47692 -4000.7 ENERGY: 3277 2601.4491 3613.6968 5543.7164 9.4655 -91059.3944 2338.8703 0.0000 0.0000 0.0000 -76952.1962 0.0000 -76952.1962 -76952.1962 0.0000 -4325.5842 -4310.4390 329585.6008 -4325.5842 -4310.4390 PRESSURE: 3278 -4489.8 -75.3271 -58.9914 -75.3271 -4500.07 3.46453 -58.9914 3.46453 -4036.8 GPRESSURE: 3278 -4455.52 -78.6491 -55.899 -78.0469 -4470.24 6.11725 -58.6535 6.41459 -4004.15 ENERGY: 3278 2610.6003 3615.9890 5543.6100 9.4593 -91072.3952 2341.9448 0.0000 0.0000 0.0000 -76950.7918 0.0000 -76950.7918 -76950.7918 0.0000 -4342.2219 -4309.9704 329585.6008 -4342.2219 -4309.9704 LINE MINIMIZER BRACKET: DX 0.000601459 0.00120292 DU -0.612877 1.40448 DUDX -1909.45 -377.368 2701.21 PRESSURE: 3279 -4473.27 -75.7292 -59.1193 -75.7292 -4491.29 4.16839 -59.1193 4.16839 -4017.84 GPRESSURE: 3279 -4453.94 -78.5199 -55.7575 -77.9182 -4476.01 4.22255 -57.7017 5.59349 -4001.13 ENERGY: 3279 2602.4275 3613.9348 5543.7007 9.4617 -91060.9694 2339.2301 0.0000 0.0000 0.0000 -76952.2146 0.0000 -76952.2146 -76952.2146 0.0000 -4327.4672 -4310.3608 329585.6008 -4327.4672 -4310.3608 LDB: ============= START OF LOAD BALANCING ============== 497.951 LDB: Largest compute 9 load 0.134110 is 5.4% of average load 2.478301 LDB: Average compute 0.012739 is 0.5% of average load 2.478301 LDB: TIME 497.956 LOAD: AVG 2.4783 MAX 2.64348 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 None MEM: 2578.57 MB LDB: TIME 497.958 LOAD: AVG 2.4783 MAX 2.64348 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2578.57 MB LDB: TIME 497.961 LOAD: AVG 2.4783 MAX 2.51623 PROXIES: TOTAL 72 MAXPE 21 MAXPATCH 3 RefineTorusLB MEM: 2578.57 MB LDB: ============== END OF LOAD BALANCING =============== 497.962 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.962 LINE MINIMIZER BRACKET: DX 0.000146913 0.001056 DU -0.0183562 1.42284 DUDX -377.368 -2.55577 2701.21 LINE MINIMIZER REDUCING GRADIENT FROM 4081.16 TO 4.08116 PRESSURE: 3280 -4472.9 -75.1354 -58.4078 -75.1354 -4489.32 2.40603 -58.4078 2.40603 -4017.64 GPRESSURE: 3280 -4457.57 -77.8082 -55.1391 -76.701 -4476.58 2.44573 -57.4536 3.4266 -4003.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2601.0209 3614.6707 5543.6992 9.4014 -91063.5036 2340.8153 0.0000 0.0000 0.0000 -76953.8960 0.0000 -76953.8960 -76953.8960 0.0000 -4326.6237 -4312.5302 329585.6008 -4326.6237 -4312.5302 PRESSURE: 3281 -4473.55 -74.4295 -57.6488 -74.4295 -4488.15 0.619593 -57.6488 0.619593 -4018.12 GPRESSURE: 3281 -4461.49 -76.9884 -54.4757 -75.38 -4477.23 0.61658 -57.1601 1.21881 -4005.79 ENERGY: 3281 2600.3209 3615.6427 5543.7126 9.3530 -91066.1073 2342.4811 0.0000 0.0000 0.0000 -76954.5969 0.0000 -76954.5969 -76954.5969 0.0000 -4326.6071 -4314.8380 329585.6008 -4326.6071 -4314.8380 PRESSURE: 3282 -4476.96 -73.192 -56.0408 -73.192 -4488.14 -2.94324 -56.0408 -2.94324 -4021.26 GPRESSURE: 3282 -4469.35 -75.5553 -53.0449 -72.9397 -4478.75 -3.091 -56.4743 -3.23764 -4010.69 ENERGY: 3282 2601.0448 3618.2947 5543.7838 9.2917 -91071.3022 2346.0666 0.0000 0.0000 0.0000 -76952.8206 0.0000 -76952.8206 -76952.8206 0.0000 -4328.7859 -4319.5942 329585.6008 -4328.7859 -4319.5942 LINE MINIMIZER BRACKET: DX 0.000540893 0.00108179 DU -0.700928 1.77629 DUDX -2177.3 -267.212 3576.21 PRESSURE: 3283 -4473.75 -74.3041 -57.4853 -74.3041 -4487.99 0.267851 -57.4853 0.267851 -4018.31 GPRESSURE: 3283 -4462.27 -76.8424 -54.3316 -75.1317 -4477.35 0.257138 -57.0879 0.782255 -4006.27 ENERGY: 3283 2600.2658 3615.8655 5543.7171 9.3448 -91066.6204 2342.8242 0.0000 0.0000 0.0000 -76954.6031 0.0000 -76954.6031 -76954.6031 0.0000 -4326.6842 -4315.2968 329585.6008 -4326.6842 -4315.2968 LINE MINIMIZER BRACKET: DX 0.000108179 0.000973607 DU -0.00624144 1.78253 DUDX -267.212 115.623 3576.21 PRESSURE: 3284 -4473.69 -74.3474 -57.5452 -74.3474 -4488.05 0.385459 -57.5452 0.385459 -4018.25 GPRESSURE: 3284 -4462.02 -76.8929 -54.3849 -75.2161 -4477.32 0.377678 -57.1157 0.928329 -4006.12 ENERGY: 3284 2600.2810 3615.7901 5543.7155 9.3475 -91066.4553 2342.7094 0.0000 0.0000 0.0000 -76954.6118 0.0000 -76954.6118 -76954.6118 0.0000 -4326.6622 -4315.1506 329585.6008 -4326.6622 -4315.1506 LINE MINIMIZER BRACKET: DX 7.20949e-05 3.60837e-05 DU -0.0148719 0.00863042 DUDX -267.212 -12.0704 115.623 PRESSURE: 3285 -4473.69 -74.3413 -57.5404 -74.3413 -4488.04 0.371446 -57.5404 0.371446 -4018.26 GPRESSURE: 3285 -4462.04 -76.8859 -54.3811 -75.2061 -4477.32 0.363366 -57.1139 0.911497 -4006.13 ENERGY: 3285 2600.2794 3615.7976 5543.7157 9.3472 -91066.4712 2342.7209 0.0000 0.0000 0.0000 -76954.6105 0.0000 -76954.6105 -76954.6105 0.0000 -4326.6635 -4315.1644 329585.6008 -4326.6635 -4315.1644 LINE MINIMIZER BRACKET: DX 7.20949e-05 3.60837e-06 DU -0.0148719 0.00126046 DUDX -267.212 -12.0704 0.695307 LINE MINIMIZER REDUCING GRADIENT FROM 4547.21 TO 4.54721 PRESSURE: 3286 -4458.47 -75.6402 -58.0358 -75.6402 -4479.42 0.103544 -58.0358 0.103544 -4007.97 GPRESSURE: 3286 -4458.89 -78.0713 -54.9149 -75.9776 -4477.98 -0.775233 -57.6254 -0.0126067 -4005.09 ENERGY: 3286 2596.1217 3615.9741 5543.7184 9.3385 -91065.7144 2344.2613 0.0000 0.0000 0.0000 -76956.3005 0.0000 -76956.3005 -76956.3005 0.0000 -4315.2830 -4313.9883 329585.6008 -4315.2830 -4313.9883 PRESSURE: 3287 -4444.13 -76.9161 -58.5486 -76.9161 -4471.81 -0.171064 -58.5486 -0.171064 -3998.55 GPRESSURE: 3287 -4455.82 -79.2437 -55.4648 -76.7384 -4478.86 -1.94254 -58.1481 -0.961631 -4004.15 ENERGY: 3287 2592.8307 3616.4094 5543.7368 9.3448 -91065.0162 2345.8926 0.0000 0.0000 0.0000 -76956.8019 0.0000 -76956.8019 -76956.8019 0.0000 -4304.8332 -4312.9447 329585.6008 -4304.8332 -4312.9447 PRESSURE: 3288 -4418.14 -79.4587 -59.5913 -79.4587 -4459.04 -0.639337 -59.5913 -0.639337 -3982.29 GPRESSURE: 3288 -4449.86 -81.6017 -56.5812 -78.2703 -4480.62 -4.25272 -59.2054 -2.83274 -4002.58 ENERGY: 3288 2588.8527 3618.0560 5543.8202 9.4027 -91063.6042 2349.4396 0.0000 0.0000 0.0000 -76954.0330 0.0000 -76954.0330 -76954.0330 0.0000 -4286.4925 -4311.0231 329585.6008 -4286.4925 -4311.0231 LINE MINIMIZER BRACKET: DX 0.000509957 0.00101991 DU -0.501446 2.76896 DUDX -2138.04 278.004 5133.8 PRESSURE: 3289 -4445.68 -76.7885 -58.491 -76.7885 -4472.6 -0.117815 -58.491 -0.117815 -3999.55 GPRESSURE: 3289 -4456.16 -79.1263 -55.4031 -76.6672 -4478.76 -1.79111 -58.0884 -0.83407 -4004.25 ENERGY: 3289 2593.1509 3616.3487 5543.7340 9.3434 -91065.0938 2345.7083 0.0000 0.0000 0.0000 -76956.8085 0.0000 -76956.8085 -76956.8085 0.0000 -4305.9432 -4313.0572 329585.6008 -4305.9432 -4313.0572 LINE MINIMIZER BRACKET: DX 0.000453758 5.61994e-05 DU -0.508007 0.00656043 DUDX -2138.04 11.2655 278.004 PRESSURE: 3290 -4446.93 -76.6652 -58.4371 -76.6652 -4473.26 -0.103474 -58.4371 -0.103474 -4000.37 GPRESSURE: 3290 -4456.44 -79.0114 -55.3459 -76.5906 -4478.68 -1.69662 -58.033 -0.758515 -4004.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2593.4171 3616.3020 5543.7319 9.3424 -91065.1613 2345.5603 0.0000 0.0000 0.0000 -76956.8077 0.0000 -76956.8077 -76956.8077 0.0000 -4306.8529 -4313.1553 329585.6008 -4306.8529 -4313.1553 LINE MINIMIZER BRACKET: DX 4.53758e-05 5.61994e-05 DU -0.000819951 0.00656043 DUDX -203.872 11.2655 278.004 PRESSURE: 3291 -4445.9 -76.759 -58.4765 -76.759 -4472.73 -0.103976 -58.4765 -0.103976 -3999.69 GPRESSURE: 3291 -4456.2 -79.0978 -55.3883 -76.6464 -4478.74 -1.76183 -58.0737 -0.808706 -4004.26 ENERGY: 3291 2593.2014 3616.3396 5543.7336 9.3432 -91065.0965 2345.6799 0.0000 0.0000 0.0000 -76956.7988 0.0000 -76956.7988 -76956.7988 0.0000 -4306.1054 -4313.0639 329585.6008 -4306.1054 -4313.0639 LINE MINIMIZER BRACKET: DX 8.71259e-06 5.61994e-05 DU -0.00966759 0.00656043 DUDX -30.0465 11.2655 278.004 PRESSURE: 3292 -4445.7 -76.7858 -58.4905 -76.7858 -4472.61 -0.117592 -58.4905 -0.117592 -3999.56 GPRESSURE: 3292 -4456.17 -79.1236 -55.4027 -76.6653 -4478.75 -1.78948 -58.0879 -0.832728 -4004.26 ENERGY: 3292 2593.1559 3616.3478 5543.7339 9.3434 -91065.0945 2345.7055 0.0000 0.0000 0.0000 -76956.8080 0.0000 -76956.8080 -76956.8080 0.0000 -4305.9599 -4313.0583 329585.6008 -4305.9599 -4313.0583 LINE MINIMIZER BRACKET: DX 8.71259e-07 5.61994e-05 DU -0.000511651 0.00656043 DUDX 7.12942 11.2655 278.004 PRESSURE: 3293 -4445.68 -76.7885 -58.491 -76.7885 -4472.6 -0.117815 -58.491 -0.117815 -3999.55 GPRESSURE: 3293 -4456.16 -79.1263 -55.4031 -76.6672 -4478.76 -1.79111 -58.0884 -0.834069 -4004.25 ENERGY: 3293 2593.1509 3616.3487 5543.7340 9.3434 -91065.0938 2345.7083 0.0000 0.0000 0.0000 -76956.8085 0.0000 -76956.8085 -76956.8085 0.0000 -4305.9432 -4313.0572 329585.6008 -4305.9432 -4313.0572 LINE MINIMIZER REDUCING GRADIENT FROM 3882.29 TO 3.88229 PRESSURE: 3294 -4445.33 -77.4474 -58.1909 -77.4474 -4468.21 1.57301 -58.1909 1.57301 -3999.95 GPRESSURE: 3294 -4457.43 -79.6745 -55.3589 -77.3984 -4475.37 -0.0631324 -58.2425 0.935461 -4005.26 ENERGY: 3294 2592.4483 3617.0152 5543.7055 9.3782 -91067.8983 2346.8650 0.0000 0.0000 0.0000 -76958.4861 0.0000 -76958.4861 -76958.4861 0.0000 -4304.4993 -4312.6865 329585.6008 -4304.4993 -4312.6865 PRESSURE: 3295 -4445.74 -78.0451 -57.8173 -78.0451 -4464.53 3.30435 -57.8173 3.30435 -4001 GPRESSURE: 3295 -4458.73 -80.1721 -55.2454 -78.0783 -4471.96 1.69884 -58.32 2.74229 -4006.25 ENERGY: 3295 2592.3925 3617.8832 5543.6873 9.4229 -91070.6617 2348.0944 0.0000 0.0000 0.0000 -76959.1813 0.0000 -76959.1813 -76959.1813 0.0000 -4303.7582 -4312.3140 329585.6008 -4303.7582 -4312.3140 PRESSURE: 3296 -4448.91 -79.2213 -57.0677 -79.2213 -4459.54 6.69862 -57.0677 6.69862 -4005.37 GPRESSURE: 3296 -4461.51 -81.1794 -55.0176 -79.4416 -4465.36 5.13418 -58.4797 6.2705 -4008.49 ENERGY: 3296 2594.2204 3620.2246 5543.6814 9.5421 -91076.2593 2350.7781 0.0000 0.0000 0.0000 -76957.8127 0.0000 -76957.8127 -76957.8127 0.0000 -4304.6062 -4311.7872 329585.6008 -4304.6062 -4311.7872 LINE MINIMIZER BRACKET: DX 0.000547321 0.00109464 DU -0.695153 1.36859 DUDX -2181.18 -477.858 2940.1 PRESSURE: 3297 -4445.98 -78.2165 -57.7198 -78.2165 -4463.67 3.80849 -57.7198 3.80849 -4001.46 GPRESSURE: 3297 -4459.09 -80.318 -55.221 -78.2712 -4471.05 2.20858 -58.346 3.26574 -4006.57 ENERGY: 3297 2592.4912 3618.1589 5543.6841 9.4370 -91071.4390 2348.4474 0.0000 0.0000 0.0000 -76959.2204 0.0000 -76959.2204 -76959.2204 0.0000 -4303.7013 -4312.2350 329585.6008 -4303.7013 -4312.2350 LINE MINIMIZER BRACKET: DX 0.000151344 0.000943297 DU -0.0391784 1.40777 DUDX -477.858 -6.35655 2940.1 PRESSURE: 3298 -4446.16 -78.3194 -57.6728 -78.3194 -4463.18 4.0647 -57.6728 4.0647 -4001.79 GPRESSURE: 3298 -4459.32 -80.4053 -55.2197 -78.389 -4470.5 2.46948 -58.3771 3.53438 -4006.79 ENERGY: 3298 2592.5777 3618.3385 5543.6825 9.4462 -91071.9381 2348.6703 0.0000 0.0000 0.0000 -76959.2229 0.0000 -76959.2229 -76959.2229 0.0000 -4303.7118 -4312.2050 329585.6008 -4303.7118 -4312.2050 LINE MINIMIZER BRACKET: DX 9.43297e-05 0.000848968 DU -0.00250061 1.41027 DUDX -6.35655 287.924 2940.1 PRESSURE: 3299 -4446.07 -78.2711 -57.6783 -78.2711 -4463.41 3.96733 -57.6783 3.96733 -4001.64 GPRESSURE: 3299 -4459.21 -80.3642 -55.2038 -78.333 -4470.76 2.37075 -58.3463 3.43098 -4006.7 ENERGY: 3299 2592.5357 3618.2555 5543.6832 9.4420 -91071.7137 2348.5680 0.0000 0.0000 0.0000 -76959.2294 0.0000 -76959.2294 -76959.2294 0.0000 -4303.7090 -4312.2236 329585.6008 -4303.7090 -4312.2236 LINE MINIMIZER BRACKET: DX 5.11412e-05 4.31885e-05 DU -0.0089518 0.00645119 DUDX -6.35655 153.047 287.924 PRESSURE: 3300 -4446.04 -78.2535 -57.6848 -78.2535 -4463.47 3.93109 -57.6848 3.93109 -4001.59 GPRESSURE: 3300 -4459.17 -80.349 -55.2044 -78.3142 -4470.83 2.33382 -58.3432 3.39318 -4006.66 TIMING: 3300 CPU: 476.606, 0.14481/step Wall: 476.606, 0.14481/step, 0.0281574 hours remaining, 2578.253906 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 2592.5248 3618.2328 5543.6834 9.4408 -91071.6460 2348.5398 0.0000 0.0000 0.0000 -76959.2244 0.0000 -76959.2244 -76959.2244 0.0000 -4303.7023 -4312.2220 329585.6008 -4303.7023 -4312.2220 LINE MINIMIZER BRACKET: DX 1.19282e-05 4.31885e-05 DU -0.00503732 0.00645119 DUDX 115.819 153.047 287.924 PRESSURE: 3301 -4446.07 -78.2711 -57.6783 -78.2711 -4463.41 3.96733 -57.6783 3.96733 -4001.64 GPRESSURE: 3301 -4459.21 -80.3642 -55.2038 -78.333 -4470.76 2.37075 -58.3463 3.43098 -4006.7 ENERGY: 3301 2592.5357 3618.2555 5543.6832 9.4420 -91071.7137 2348.5680 0.0000 0.0000 0.0000 -76959.2294 0.0000 -76959.2294 -76959.2294 0.0000 -4303.7090 -4312.2236 329585.6008 -4303.7090 -4312.2236 LINE MINIMIZER REDUCING GRADIENT FROM 4373.08 TO 4.37308 PRESSURE: 3302 -4453.37 -78.1581 -56.2987 -78.1581 -4470.12 3.37584 -56.2987 3.37584 -4004.85 GPRESSURE: 3302 -4458.16 -79.8087 -54.4419 -77.9462 -4470.14 2.04849 -57.8022 2.80422 -4003.92 ENERGY: 3302 2594.8781 3619.3495 5543.6138 9.4313 -91077.8818 2349.7471 0.0000 0.0000 0.0000 -76960.8620 0.0000 -76960.8620 -76960.8620 0.0000 -4309.4499 -4310.7389 329585.6008 -4309.4499 -4310.7389 PRESSURE: 3303 -4461.71 -77.9623 -54.8894 -77.9623 -4477.84 2.89629 -54.8894 2.89629 -4008.97 GPRESSURE: 3303 -4457.3 -79.1902 -53.6513 -77.4928 -4469.67 1.82234 -57.229 2.283 -4001.27 ENERGY: 3303 2597.9710 3620.6491 5543.5546 9.4310 -91084.1341 2351.0048 0.0000 0.0000 0.0000 -76961.5235 0.0000 -76961.5235 -76961.5235 0.0000 -4316.1707 -4309.4133 329585.6008 -4316.1707 -4309.4133 PRESSURE: 3304 -4481.17 -77.6469 -52.108 -77.6469 -4496.08 1.87934 -52.108 1.87934 -4019.73 GPRESSURE: 3304 -4455.81 -78.0769 -52.1233 -76.7185 -4469.02 1.26497 -56.1305 1.14357 -3996.18 ENERGY: 3304 2606.4132 3623.8662 5543.4672 9.4616 -91096.7016 2353.7621 0.0000 0.0000 0.0000 -76959.7313 0.0000 -76959.7313 -76959.7313 0.0000 -4332.3261 -4307.0031 329585.6008 -4332.3261 -4307.0031 LINE MINIMIZER BRACKET: DX 0.000501339 0.00100268 DU -0.661492 1.79221 DUDX -2295.3 -212.014 3977.26 PRESSURE: 3305 -4463.49 -77.937 -54.6132 -77.937 -4479.53 2.7725 -54.6132 2.7725 -4009.88 GPRESSURE: 3305 -4457.14 -79.0835 -53.4985 -77.4206 -4469.62 1.74795 -57.1202 2.14927 -4000.74 ENERGY: 3305 2598.6798 3620.9337 5543.5440 9.4322 -91085.3982 2351.2658 0.0000 0.0000 0.0000 -76961.5426 0.0000 -76961.5426 -76961.5426 0.0000 -4317.6365 -4309.1687 329585.6008 -4317.6365 -4309.1687 LINE MINIMIZER BRACKET: DX 0.000100268 0.000902411 DU -0.0190681 1.81128 DUDX -212.014 205.475 3977.26 PRESSURE: 3306 -4463.05 -77.9451 -54.6982 -77.9451 -4479.1 2.80951 -54.6982 2.80951 -4009.69 GPRESSURE: 3306 -4457.21 -79.1124 -53.551 -77.4415 -4469.64 1.77228 -57.1614 2.18936 -4000.92 ENERGY: 3306 2598.4928 3620.8590 5543.5467 9.4318 -91085.0917 2351.1977 0.0000 0.0000 0.0000 -76961.5635 0.0000 -76961.5635 -76961.5635 0.0000 -4317.2781 -4309.2578 329585.6008 -4317.2781 -4309.2578 LINE MINIMIZER BRACKET: DX 7.42313e-05 2.60366e-05 DU -0.0400076 0.0209396 DUDX -212.014 96.905 205.475 PRESSURE: 3307 -4462.9 -77.9542 -54.725 -77.9542 -4478.97 2.81613 -54.725 2.81613 -4009.61 GPRESSURE: 3307 -4457.21 -79.1276 -53.5684 -77.4538 -4469.65 1.77532 -57.1756 2.1966 -4000.95 ENERGY: 3307 2598.4399 3620.8378 5543.5475 9.4317 -91084.9927 2351.1784 0.0000 0.0000 0.0000 -76961.5573 0.0000 -76961.5573 -76961.5573 0.0000 -4317.1627 -4309.2697 329585.6008 -4317.1627 -4309.2697 LINE MINIMIZER BRACKET: DX 7.42313e-06 2.60366e-05 DU -0.00620762 0.0209396 DUDX 66.0239 96.905 205.475 PRESSURE: 3308 -4463.05 -77.9451 -54.6982 -77.9451 -4479.1 2.80951 -54.6982 2.80951 -4009.69 GPRESSURE: 3308 -4457.21 -79.1124 -53.551 -77.4415 -4469.64 1.77228 -57.1614 2.18935 -4000.92 ENERGY: 3308 2598.4928 3620.8590 5543.5467 9.4318 -91085.0917 2351.1977 0.0000 0.0000 0.0000 -76961.5635 0.0000 -76961.5635 -76961.5635 0.0000 -4317.2781 -4309.2578 329585.6008 -4317.2781 -4309.2578 LINE MINIMIZER REDUCING GRADIENT FROM 4353.79 TO 4.35379 PRESSURE: 3309 -4462.61 -78.5955 -54.988 -78.5955 -4475.61 1.48753 -54.988 1.48753 -4007.93 GPRESSURE: 3309 -4455.66 -79.1649 -53.7992 -77.5008 -4464.9 0.307248 -57.2826 0.748686 -3998.79 ENERGY: 3309 2598.8353 3620.6605 5543.4558 9.3985 -91087.8214 2352.2699 0.0000 0.0000 0.0000 -76963.2014 0.0000 -76963.2014 -76963.2014 0.0000 -4315.3850 -4306.4486 329585.6008 -4315.3850 -4306.4486 PRESSURE: 3310 -4463.03 -79.3554 -55.1914 -79.3554 -4473.19 0.174078 -55.1914 0.174078 -4007.05 GPRESSURE: 3310 -4454.13 -79.3418 -53.9689 -77.6892 -4460.39 -1.15042 -57.3286 -0.68193 -3996.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2600.0108 3620.7011 5543.3763 9.3791 -91090.5895 2353.4137 0.0000 0.0000 0.0000 -76963.7085 0.0000 -76963.7085 -76963.7085 0.0000 -4314.4246 -4303.7659 329585.6008 -4314.4246 -4303.7659 PRESSURE: 3311 -4466.68 -80.8255 -55.5497 -80.8255 -4471.07 -2.24118 -55.5497 -2.24118 -4007.6 GPRESSURE: 3311 -4451.39 -79.6897 -54.273 -78.0605 -4451.57 -3.86732 -57.41 -3.33028 -3992.77 ENERGY: 3311 2604.8649 3621.5000 5543.2521 9.3825 -91096.0868 2355.9212 0.0000 0.0000 0.0000 -76961.1661 0.0000 -76961.1661 -76961.1661 0.0000 -4315.1184 -4298.5791 329585.6008 -4315.1184 -4298.5791 LINE MINIMIZER BRACKET: DX 0.000504674 0.00100935 DU -0.507087 2.54232 DUDX -2065.49 227.094 4831.24 PRESSURE: 3312 -4462.96 -79.2669 -55.1818 -79.2669 -4473.4 0.298974 -55.1818 0.298974 -4007.1 GPRESSURE: 3312 -4454.29 -79.3111 -53.9615 -77.658 -4460.85 -1.01044 -57.3349 -0.545205 -3996.98 ENERGY: 3312 2599.8558 3620.6863 5543.3837 9.3804 -91090.3173 2353.2961 0.0000 0.0000 0.0000 -76963.7150 0.0000 -76963.7150 -76963.7150 0.0000 -4314.4860 -4304.0372 329585.6008 -4314.4860 -4304.0372 LINE MINIMIZER BRACKET: DX 0.000454207 5.04674e-05 DU -0.513601 0.00651457 DUDX -2065.49 -2.32888 227.094 LINE MINIMIZER REDUCING GRADIENT FROM 4107.43 TO 4.10743 PRESSURE: 3313 -4452.53 -80.6419 -55.2127 -80.6419 -4466.28 2.16584 -55.2127 2.16584 -3995.83 GPRESSURE: 3313 -4452.04 -80.5315 -53.6616 -78.9385 -4461.83 0.462961 -56.8662 1.23426 -3993.86 ENERGY: 3313 2597.1497 3619.0166 5543.2997 9.3737 -91088.3999 2354.1788 0.0000 0.0000 0.0000 -76965.3814 0.0000 -76965.3814 -76965.3814 0.0000 -4304.8812 -4302.5781 329585.6008 -4304.8812 -4302.5781 PRESSURE: 3314 -4442.92 -81.9804 -55.2247 -81.9804 -4459.97 4.07908 -55.2247 4.07908 -3985.25 GPRESSURE: 3314 -4449.85 -81.7279 -53.3534 -80.2049 -4462.86 1.98669 -56.3961 3.06135 -3990.72 ENERGY: 3314 2595.1374 3617.5926 5543.2259 9.3764 -91086.4451 2355.1221 0.0000 0.0000 0.0000 -76965.9908 0.0000 -76965.9908 -76965.9908 0.0000 -4296.0488 -4301.1428 329585.6008 -4296.0488 -4301.1428 PRESSURE: 3315 -4426.19 -84.6061 -55.2543 -84.6061 -4449.88 7.7918 -55.2543 7.7918 -3966.77 GPRESSURE: 3315 -4445.63 -84.1332 -52.7788 -82.7466 -4465.14 4.91733 -55.4923 6.6229 -3985 ENERGY: 3315 2593.1935 3615.4823 5543.1089 9.4101 -91082.6341 2357.1943 0.0000 0.0000 0.0000 -76964.2450 0.0000 -76964.2450 -76964.2450 0.0000 -4280.9466 -4298.5913 329585.6008 -4280.9466 -4298.5913 LINE MINIMIZER BRACKET: DX 0.000520901 0.0010418 DU -0.609417 1.74587 DUDX -2174.6 -239.856 3638.95 PRESSURE: 3316 -4441.1 -82.2384 -55.2096 -82.2384 -4458.82 4.47262 -55.2096 4.47262 -3983.27 GPRESSURE: 3316 -4449.42 -81.9611 -53.2771 -80.4493 -4463.08 2.30364 -56.2872 3.43908 -3990.14 ENERGY: 3316 2594.8181 3617.3373 5543.2123 9.3780 -91086.0676 2355.3181 0.0000 0.0000 0.0000 -76966.0037 0.0000 -76966.0037 -76966.0037 0.0000 -4294.3960 -4300.8799 329585.6008 -4294.3960 -4300.8799 LINE MINIMIZER BRACKET: DX 0.00010418 0.000937621 DU -0.0128905 1.75876 DUDX -239.856 147.47 3638.95 PRESSURE: 3317 -4441.57 -82.1651 -55.2161 -82.1651 -4459.11 4.37069 -55.2161 4.37069 -3983.78 GPRESSURE: 3317 -4449.51 -81.8953 -53.2991 -80.3795 -4463.01 2.22196 -56.3194 3.34045 -3990.28 ENERGY: 3317 2594.9022 3617.4057 5543.2160 9.3775 -91086.1536 2355.2646 0.0000 0.0000 0.0000 -76965.9876 0.0000 -76965.9876 -76965.9876 0.0000 -4294.8226 -4300.9313 329585.6008 -4294.8226 -4300.9313 LINE MINIMIZER BRACKET: DX 2.83246e-05 0.000937621 DU -0.0161168 1.75876 DUDX 42.212 147.47 3638.95 PRESSURE: 3318 -4441.1 -82.2384 -55.2096 -82.2384 -4458.82 4.47262 -55.2096 4.47262 -3983.27 GPRESSURE: 3318 -4449.42 -81.9611 -53.2771 -80.4493 -4463.08 2.30364 -56.2872 3.43908 -3990.14 ENERGY: 3318 2594.8181 3617.3373 5543.2123 9.3780 -91086.0676 2355.3181 0.0000 0.0000 0.0000 -76966.0037 0.0000 -76966.0037 -76966.0037 0.0000 -4294.3960 -4300.8799 329585.6008 -4294.3960 -4300.8799 LINE MINIMIZER REDUCING GRADIENT FROM 4017.75 TO 4.01775 PRESSURE: 3319 -4438.62 -81.099 -54.8114 -81.099 -4455.47 3.81392 -54.8114 3.81392 -3977.68 GPRESSURE: 3319 -4446.63 -81.2648 -53.1774 -80.3703 -4460.9 1.41185 -56.1153 2.74755 -3985.98 ENERGY: 3319 2594.3335 3616.1853 5543.1136 9.3759 -91087.0251 2356.4284 0.0000 0.0000 0.0000 -76967.5884 0.0000 -76967.5884 -76967.5884 0.0000 -4290.5925 -4297.8343 329585.6008 -4290.5925 -4297.8343 PRESSURE: 3320 -4437.09 -79.9375 -54.3338 -79.9375 -4453.04 3.14468 -54.3338 3.14468 -3972.91 GPRESSURE: 3320 -4444.02 -80.5708 -53.0244 -80.2833 -4458.86 0.504492 -55.8919 2.0452 -3981.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2594.5065 3615.2492 5543.0259 9.3844 -91088.0452 2357.5967 0.0000 0.0000 0.0000 -76968.2824 0.0000 -76968.2824 -76968.2824 0.0000 -4287.6792 -4294.9415 329585.6008 -4287.6792 -4294.9415 PRESSURE: 3321 -4436.35 -77.5985 -53.3164 -77.5985 -4450.63 1.7887 -53.3164 1.7887 -3965.75 GPRESSURE: 3321 -4438.85 -79.2176 -52.7315 -80.1555 -4454.97 -1.33798 -55.4607 0.611735 -3974.09 ENERGY: 3321 2596.8247 3614.0251 5542.8836 9.4339 -91090.0342 2360.1117 0.0000 0.0000 0.0000 -76966.7552 0.0000 -76966.7552 -76966.7552 0.0000 -4284.2397 -4289.3032 329585.6008 -4284.2397 -4289.3032 LINE MINIMIZER BRACKET: DX 0.000512594 0.00102519 DU -0.693968 1.52715 DUDX -2181.27 -343.406 3341.09 PRESSURE: 3322 -4436.91 -79.6827 -54.2251 -79.6827 -4452.67 3.01761 -54.2251 3.01761 -3972.1 GPRESSURE: 3322 -4443.54 -80.4097 -52.984 -80.2472 -4458.48 0.32999 -55.8376 1.90971 -3981.19 ENERGY: 3322 2594.6200 3615.0879 5543.0096 9.3874 -91088.2758 2357.8375 0.0000 0.0000 0.0000 -76968.3333 0.0000 -76968.3333 -76968.3333 0.0000 -4287.2256 -4294.4016 329585.6008 -4287.2256 -4294.4016 LINE MINIMIZER BRACKET: DX 0.000102519 0.00092267 DU -0.0509021 1.57805 DUDX -343.406 24.4805 3341.09 PRESSURE: 3323 -4436.91 -79.712 -54.2393 -79.712 -4452.7 3.03127 -54.2393 3.03127 -3972.18 GPRESSURE: 3323 -4443.58 -80.4302 -52.9908 -80.2539 -4458.52 0.348376 -55.846 1.92425 -3981.26 ENERGY: 3323 2594.6075 3615.1037 5543.0113 9.3871 -91088.2477 2357.8133 0.0000 0.0000 0.0000 -76968.3250 0.0000 -76968.3250 -76968.3250 0.0000 -4287.2637 -4294.4497 329585.6008 -4287.2637 -4294.4497 LINE MINIMIZER BRACKET: DX 1.02519e-05 0.00092267 DU -0.00833325 1.57805 DUDX -12.2938 24.4805 3341.09 PRESSURE: 3324 -4436.91 -79.6847 -54.2262 -79.6847 -4452.67 3.01899 -54.2262 3.01899 -3972.11 GPRESSURE: 3324 -4443.54 -80.4108 -52.9844 -80.247 -4458.48 0.331848 -55.8381 1.91115 -3981.2 ENERGY: 3324 2594.6187 3615.0895 5543.0098 9.3874 -91088.2738 2357.8350 0.0000 0.0000 0.0000 -76968.3333 0.0000 -76968.3333 -76968.3333 0.0000 -4287.2303 -4294.4073 329585.6008 -4287.2303 -4294.4073 LINE MINIMIZER BRACKET: DX 1.02519e-06 0.00092267 DU -1.70934e-05 1.57805 DUDX 20.801 24.4805 3341.09 PRESSURE: 3325 -4436.91 -79.6827 -54.2251 -79.6827 -4452.67 3.01761 -54.2251 3.01761 -3972.1 GPRESSURE: 3325 -4443.54 -80.4097 -52.984 -80.2472 -4458.48 0.329991 -55.8376 1.90971 -3981.19 ENERGY: 3325 2594.6200 3615.0879 5543.0096 9.3874 -91088.2758 2357.8375 0.0000 0.0000 0.0000 -76968.3333 0.0000 -76968.3333 -76968.3333 0.0000 -4287.2256 -4294.4016 329585.6008 -4287.2256 -4294.4016 LINE MINIMIZER REDUCING GRADIENT FROM 4303 TO 4.303 PRESSURE: 3326 -4447.77 -79.4819 -53.9536 -79.4819 -4462.47 3.34991 -53.9536 3.34991 -3982.71 GPRESSURE: 3326 -4444.24 -80.2433 -52.7135 -80.0358 -4458.97 0.437438 -55.3507 2.56486 -3982.54 ENERGY: 3326 2597.0958 3615.0319 5542.9520 9.3708 -91093.6395 2359.2524 0.0000 0.0000 0.0000 -76969.9365 0.0000 -76969.9365 -76969.9365 0.0000 -4297.6499 -4295.2508 329585.6008 -4297.6499 -4295.2508 PRESSURE: 3327 -4459.59 -79.2379 -53.6017 -79.2379 -4473.24 3.65471 -53.6017 3.65471 -3994.27 GPRESSURE: 3327 -4445.1 -80.0472 -52.3882 -79.7966 -4459.65 0.520257 -54.8014 3.20379 -3984.1 ENERGY: 3327 2600.2598 3615.1943 5542.9067 9.3672 -91099.1006 2360.7281 0.0000 0.0000 0.0000 -76970.6446 0.0000 -76970.6446 -76970.6446 0.0000 -4309.0349 -4296.2832 329585.6008 -4309.0349 -4296.2832 PRESSURE: 3328 -4485.9 -78.8166 -52.8664 -78.8166 -4497.08 4.34315 -52.8664 4.34315 -4019.68 GPRESSURE: 3328 -4447.01 -79.7641 -51.7993 -79.4456 -4460.97 0.81285 -53.7681 4.60185 -3987.29 ENERGY: 3328 2608.6597 3616.1742 5542.8530 9.3993 -91109.9199 2363.8661 0.0000 0.0000 0.0000 -76968.9677 0.0000 -76968.9677 -76968.9677 0.0000 -4334.2196 -4298.4241 329585.6008 -4334.2196 -4298.4241 LINE MINIMIZER BRACKET: DX 0.000499381 0.000998761 DU -0.708101 1.67688 DUDX -2343.21 -378.712 3573.27 PRESSURE: 3329 -4462.07 -79.1721 -53.5247 -79.1721 -4475.48 3.71947 -53.5247 3.71947 -3996.66 GPRESSURE: 3329 -4445.29 -79.9915 -52.3218 -79.7345 -4459.78 0.544756 -54.6887 3.33832 -3984.4 ENERGY: 3329 2600.9753 3615.2529 5542.8992 9.3681 -91100.1864 2361.0306 0.0000 0.0000 0.0000 -76970.6604 0.0000 -76970.6604 -76970.6604 0.0000 -4311.4057 -4296.4903 329585.6008 -4311.4057 -4296.4903 LINE MINIMIZER BRACKET: DX 9.98761e-05 0.000898885 DU -0.0158041 1.69269 DUDX -378.712 15.0925 3573.27 PRESSURE: 3330 -4461.81 -79.1874 -53.5264 -79.1874 -4475.24 3.7158 -53.5264 3.7158 -3996.41 GPRESSURE: 3330 -4445.25 -80.0056 -52.3216 -79.7491 -4459.75 0.545143 -54.6934 3.32762 -3984.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2600.9025 3615.2467 5542.8999 9.3679 -91100.0645 2361.0002 0.0000 0.0000 0.0000 -76970.6473 0.0000 -76970.6473 -76970.6473 0.0000 -4311.1515 -4296.4540 329585.6008 -4311.1515 -4296.4540 LINE MINIMIZER BRACKET: DX 9.98761e-06 0.000898885 DU -0.0130838 1.69269 DUDX -24.3224 15.0925 3573.27 PRESSURE: 3331 -4462.05 -79.1704 -53.5257 -79.1704 -4475.46 3.71792 -53.5257 3.71792 -3996.64 GPRESSURE: 3331 -4445.28 -79.9896 -52.3225 -79.7327 -4459.78 0.543907 -54.69 3.33607 -3984.4 ENERGY: 3331 2600.9680 3615.2523 5542.8992 9.3680 -91100.1749 2361.0275 0.0000 0.0000 0.0000 -76970.6598 0.0000 -76970.6598 -76970.6598 0.0000 -4311.3810 -4296.4874 329585.6008 -4311.3810 -4296.4874 LINE MINIMIZER BRACKET: DX 9.98761e-07 0.000898885 DU -0.00064746 1.69269 DUDX 11.1578 15.0925 3573.27 PRESSURE: 3332 -4462.07 -79.1721 -53.5247 -79.1721 -4475.48 3.71946 -53.5247 3.71946 -3996.66 GPRESSURE: 3332 -4445.29 -79.9915 -52.3218 -79.7345 -4459.78 0.544755 -54.6887 3.33832 -3984.4 ENERGY: 3332 2600.9753 3615.2529 5542.8992 9.3681 -91100.1864 2361.0306 0.0000 0.0000 0.0000 -76970.6604 0.0000 -76970.6604 -76970.6604 0.0000 -4311.4057 -4296.4903 329585.6008 -4311.4057 -4296.4903 LINE MINIMIZER REDUCING GRADIENT FROM 3808.1 TO 3.8081 PRESSURE: 3333 -4462.06 -79.4519 -53.7287 -79.4519 -4477.78 6.05855 -53.7287 6.05855 -3995.67 GPRESSURE: 3333 -4444.1 -79.7757 -52.2257 -78.8392 -4460.32 3.02488 -54.8161 6.20263 -3982.57 ENERGY: 3333 2601.6008 3614.6543 5542.9080 9.3511 -91102.8009 2362.1550 0.0000 0.0000 0.0000 -76972.1318 0.0000 -76972.1318 -76972.1318 0.0000 -4311.8339 -4295.6646 329585.6008 -4311.8339 -4295.6646 PRESSURE: 3334 -4463.05 -79.7886 -53.8976 -79.7886 -4480.91 8.40457 -53.8976 8.40457 -3995.51 GPRESSURE: 3334 -4443.19 -79.6391 -52.1052 -78.0238 -4461.02 5.51872 -54.9262 9.08068 -3980.95 ENERGY: 3334 2602.8460 3614.2517 5542.9260 9.3419 -91105.5403 2363.3341 0.0000 0.0000 0.0000 -76972.8405 0.0000 -76972.8405 -76972.8405 0.0000 -4313.1539 -4295.0532 329585.6008 -4313.1539 -4295.0532 PRESSURE: 3335 -4467.36 -80.161 -54.1959 -80.161 -4489.52 12.9952 -54.1959 12.9952 -3997.47 GPRESSURE: 3335 -4441.56 -79.14 -51.8882 -76.1788 -4462.73 10.4436 -55.1697 14.7643 -3978.1 ENERGY: 3335 2607.2003 3614.0347 5542.9895 9.3465 -91111.0980 2365.8612 0.0000 0.0000 0.0000 -76971.6659 0.0000 -76971.6659 -76971.6659 0.0000 -4318.1192 -4294.1323 329585.6008 -4318.1192 -4294.1323 LINE MINIMIZER BRACKET: DX 0.000527381 0.00105476 DU -0.708741 1.17468 DUDX -2145.51 -479.67 2866.61 PRESSURE: 3336 -4463.54 -79.8358 -53.9366 -79.8358 -4482.05 9.12052 -53.9366 9.12052 -3995.64 GPRESSURE: 3336 -4442.97 -79.5479 -52.0625 -77.729 -4461.3 6.28306 -54.9528 9.95785 -3980.51 ENERGY: 3336 2603.3424 3614.1689 5542.9332 9.3406 -91106.4043 2363.7000 0.0000 0.0000 0.0000 -76972.9191 0.0000 -76972.9191 -76972.9191 0.0000 -4313.7433 -4294.9286 329585.6008 -4313.7433 -4294.9286 LINE MINIMIZER BRACKET: DX 0.000158764 0.000895998 DU -0.078589 1.25327 DUDX -479.67 22.5985 2866.61 PRESSURE: 3337 -4463.5 -79.8366 -53.9494 -79.8366 -4481.96 9.05508 -53.9494 9.05508 -3995.62 GPRESSURE: 3337 -4443.01 -79.5622 -52.0835 -77.7642 -4461.29 6.21288 -54.9665 9.87663 -3980.55 ENERGY: 3337 2603.2902 3614.1764 5542.9325 9.3407 -91106.3246 2363.6632 0.0000 0.0000 0.0000 -76972.9216 0.0000 -76972.9216 -76972.9216 0.0000 -4313.6892 -4294.9485 329585.6008 -4313.6892 -4294.9485 LINE MINIMIZER BRACKET: DX 0.000142888 1.58764e-05 DU -0.0810536 0.00246452 DUDX -479.67 -27.6465 22.5985 PRESSURE: 3338 -4463.5 -79.8358 -53.9482 -79.8358 -4481.97 9.06104 -53.9482 9.06104 -3995.62 GPRESSURE: 3338 -4443 -79.56 -52.0815 -77.76 -4461.29 6.21926 -54.9653 9.88407 -3980.54 ENERGY: 3338 2603.2954 3614.1756 5542.9326 9.3407 -91106.3331 2363.6668 0.0000 0.0000 0.0000 -76972.9220 0.0000 -76972.9220 -76972.9220 0.0000 -4313.6952 -4294.9469 329585.6008 -4313.6952 -4294.9469 LINE MINIMIZER BRACKET: DX 1.58764e-06 1.42888e-05 DU -0.000385185 0.0028497 DUDX -27.6465 -22.6312 22.5985 PRESSURE: 3339 -4463.51 -79.8347 -53.948 -79.8347 -4481.98 9.06629 -53.948 9.06629 -3995.62 GPRESSURE: 3339 -4443 -79.5579 -52.0804 -77.7557 -4461.3 6.22485 -54.9648 9.89095 -3980.54 ENERGY: 3339 2603.3001 3614.1750 5542.9326 9.3407 -91106.3416 2363.6701 0.0000 0.0000 0.0000 -76972.9230 0.0000 -76972.9230 -76972.9230 0.0000 -4313.7016 -4294.9466 329585.6008 -4313.7016 -4294.9466 LINE MINIMIZER BRACKET: DX 1.42888e-06 1.28599e-05 DU -0.00105872 0.00390842 DUDX -22.6312 -18.1197 22.5985 PRESSURE: 3340 -4463.51 -79.8385 -53.9457 -79.8385 -4481.98 9.06867 -53.9457 9.06867 -3995.62 GPRESSURE: 3340 -4443 -79.5606 -52.0776 -77.7569 -4461.3 6.22768 -54.9625 9.89471 -3980.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2603.3043 3614.1744 5542.9327 9.3407 -91106.3451 2363.6731 0.0000 0.0000 0.0000 -76972.9199 0.0000 -76972.9199 -76972.9199 0.0000 -4313.7025 -4294.9417 329585.6008 -4313.7025 -4294.9417 LINE MINIMIZER BRACKET: DX 1.42888e-06 1.28599e-06 DU -0.00105872 0.00309458 DUDX -22.6312 -18.1197 -14.0394 PRESSURE: 3341 -4463.51 -79.8347 -53.948 -79.8347 -4481.98 9.06629 -53.948 9.06629 -3995.62 GPRESSURE: 3341 -4443 -79.5579 -52.0804 -77.7557 -4461.3 6.22486 -54.9648 9.89095 -3980.54 ENERGY: 3341 2603.3001 3614.1750 5542.9326 9.3407 -91106.3416 2363.6701 0.0000 0.0000 0.0000 -76972.9230 0.0000 -76972.9230 -76972.9230 0.0000 -4313.7016 -4294.9466 329585.6008 -4313.7016 -4294.9466 LINE MINIMIZER REDUCING GRADIENT FROM 4819.31 TO 4.81931 PRESSURE: 3342 -4457.49 -77.6297 -54.1436 -77.6297 -4469.29 6.73879 -54.1436 6.73879 -3991.49 GPRESSURE: 3342 -4444.97 -76.7925 -52.3017 -75.0483 -4456.51 4.87382 -55.6169 8.04385 -3983.36 ENERGY: 3342 2601.0983 3613.4859 5542.9264 9.3554 -91106.1908 2364.6353 0.0000 0.0000 0.0000 -76974.6895 0.0000 -76974.6895 -76974.6895 0.0000 -4306.0913 -4294.9479 329585.6008 -4306.0913 -4294.9479 PRESSURE: 3343 -4452.4 -75.4987 -54.3151 -75.4987 -4457.45 4.49134 -54.3151 4.49134 -3988.07 GPRESSURE: 3343 -4446.97 -74.1237 -52.5287 -72.4477 -4451.73 3.61545 -56.2809 6.29475 -3986.1 ENERGY: 3343 2599.6630 3613.0151 5542.9291 9.3794 -91105.9616 2365.6705 0.0000 0.0000 0.0000 -76975.3047 0.0000 -76975.3047 -76975.3047 0.0000 -4299.3084 -4294.9355 329585.6008 -4299.3084 -4294.9355 PRESSURE: 3344 -4445.34 -71.2403 -54.6542 -71.2403 -4436.62 -0.130373 -54.6542 -0.130373 -3983.96 GPRESSURE: 3344 -4451.39 -68.8761 -53.111 -67.3359 -4442.49 1.03292 -57.7312 2.69202 -3991.99 ENERGY: 3344 2599.0963 3612.7288 5542.9608 9.4548 -91105.6278 2367.9587 0.0000 0.0000 0.0000 -76973.4284 0.0000 -76973.4284 -76973.4284 0.0000 -4288.6397 -4295.2920 329585.6008 -4288.6397 -4295.2920 LINE MINIMIZER BRACKET: DX 0.000466725 0.00093345 DU -0.61513 1.87626 DUDX -2552.33 -280.402 4286.59 PRESSURE: 3345 -4451.53 -75.0987 -54.3416 -75.0987 -4455.16 4.01744 -54.3416 4.01744 -3987.51 GPRESSURE: 3345 -4447.42 -73.6167 -52.5723 -71.958 -4450.74 3.34295 -56.4107 5.92194 -3986.68 ENERGY: 3345 2599.4679 3612.9472 5542.9307 9.3853 -91105.9181 2365.8861 0.0000 0.0000 0.0000 -76975.3011 0.0000 -76975.3011 -76975.3011 0.0000 -4298.0647 -4294.9464 329585.6008 -4298.0647 -4294.9464 LINE MINIMIZER BRACKET: DX 0.000466725 9.3345e-05 DU -0.61513 0.00361316 DUDX -2552.33 -280.402 174.875 PRESSURE: 3346 -4452.03 -75.3178 -54.3245 -75.3178 -4456.43 4.29313 -54.3245 4.29313 -3987.82 GPRESSURE: 3346 -4447.19 -73.8952 -52.545 -72.2259 -4451.29 3.50562 -56.336 6.14109 -3986.36 ENERGY: 3346 2599.5735 3612.9842 5542.9297 9.3819 -91105.9470 2365.7648 0.0000 0.0000 0.0000 -76975.3129 0.0000 -76975.3129 -76975.3129 0.0000 -4298.7627 -4294.9455 329585.6008 -4298.7627 -4294.9455 LINE MINIMIZER BRACKET: DX 4.10112e-05 5.23338e-05 DU -0.00821044 0.0118236 DUDX -280.402 -80.4602 174.875 PRESSURE: 3347 -4451.97 -75.2965 -54.3316 -75.2965 -4456.26 4.25779 -54.3316 4.25779 -3987.78 GPRESSURE: 3347 -4447.22 -73.8659 -52.5534 -72.198 -4451.21 3.4851 -56.3509 6.113 -3986.4 ENERGY: 3347 2599.5591 3612.9792 5542.9298 9.3823 -91105.9407 2365.7807 0.0000 0.0000 0.0000 -76975.3096 0.0000 -76975.3096 -76975.3096 0.0000 -4298.6675 -4294.9429 329585.6008 -4298.6675 -4294.9429 LINE MINIMIZER BRACKET: DX 4.10112e-05 6.87169e-06 DU -0.00821044 0.00328024 DUDX -280.402 -80.4602 -46.941 PRESSURE: 3348 -4452.03 -75.3178 -54.3245 -75.3178 -4456.43 4.29313 -54.3245 4.29313 -3987.82 GPRESSURE: 3348 -4447.19 -73.8952 -52.545 -72.2259 -4451.29 3.50562 -56.336 6.14109 -3986.36 ENERGY: 3348 2599.5735 3612.9842 5542.9297 9.3819 -91105.9470 2365.7648 0.0000 0.0000 0.0000 -76975.3129 0.0000 -76975.3129 -76975.3129 0.0000 -4298.7627 -4294.9455 329585.6008 -4298.7627 -4294.9455 LINE MINIMIZER REDUCING GRADIENT FROM 4385.34 TO 4.38534 PRESSURE: 3349 -4441.58 -76.1747 -54.4085 -76.1747 -4450.14 3.06672 -54.4085 3.06672 -3983.51 GPRESSURE: 3349 -4442.53 -74.5687 -53.2594 -73.5506 -4451.2 2.88035 -56.6346 4.34918 -3985.38 ENERGY: 3349 2597.7103 3613.1322 5542.8946 9.3828 -91106.9323 2366.8118 0.0000 0.0000 0.0000 -76977.0006 0.0000 -76977.0006 -76977.0006 0.0000 -4291.7434 -4293.0380 329585.6008 -4291.7434 -4293.0380 PRESSURE: 3350 -4432.04 -76.9715 -54.5037 -76.9715 -4444.67 1.87888 -54.5037 1.87888 -3979.89 GPRESSURE: 3350 -4437.95 -75.2082 -54.013 -74.8465 -4451.17 2.30367 -56.9676 2.60849 -3984.41 TIMING: 3350 CPU: 483.837, 0.144608/step Wall: 483.837, 0.144608/step, 0.0261097 hours remaining, 2578.566406 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: 3350 2596.5387 3613.4857 5542.8690 9.3927 -91107.8961 2367.9276 0.0000 0.0000 0.0000 -76977.6823 0.0000 -76977.6823 -76977.6823 0.0000 -4285.5317 -4291.1754 329585.6008 -4285.5317 -4291.1754 PRESSURE: 3351 -4415.53 -78.5605 -54.5467 -78.5605 -4436.1 -0.519602 -54.5467 -0.519602 -3975.16 GPRESSURE: 3351 -4428.89 -76.5633 -55.4648 -77.5309 -4451.23 1.16285 -57.5881 -0.867567 -3982.81 ENERGY: 3351 2596.2741 3614.8089 5542.8462 9.4397 -91109.8231 2370.3732 0.0000 0.0000 0.0000 -76976.0810 0.0000 -76976.0810 -76976.0810 0.0000 -4275.5982 -4287.6461 329585.6008 -4275.5982 -4287.6461 LINE MINIMIZER BRACKET: DX 0.000490185 0.00098037 DU -0.681726 1.6013 DUDX -2403.15 -417.543 3572.45 PRESSURE: 3352 -4430.22 -77.1505 -54.4804 -77.1505 -4443.64 1.66618 -54.4804 1.66618 -3979.28 GPRESSURE: 3352 -4437.04 -75.3602 -54.1261 -75.1314 -4451.16 2.21729 -56.9974 2.28293 -3984.25 ENERGY: 3352 2596.3850 3613.5828 5542.8649 9.3959 -91108.1028 2368.1634 0.0000 0.0000 0.0000 -76977.7108 0.0000 -76977.7108 -76977.7108 0.0000 -4284.3813 -4290.8162 329585.6008 -4284.3813 -4290.8162 LINE MINIMIZER BRACKET: DX 9.97966e-05 0.000880573 DU -0.0284546 1.62975 DUDX -417.543 -12.7544 3572.45 PRESSURE: 3353 -4428.66 -77.3056 -54.5142 -77.3056 -4442.82 1.44913 -54.5142 1.44913 -3978.72 GPRESSURE: 3353 -4436.26 -75.4896 -54.2848 -75.3823 -4451.21 2.11136 -57.0813 1.96579 -3984.06 ENERGY: 3353 2596.2732 3613.6756 5542.8617 9.3989 -91108.2924 2368.3739 0.0000 0.0000 0.0000 -76977.7091 0.0000 -76977.7091 -76977.7091 0.0000 -4283.4032 -4290.5102 329585.6008 -4283.4032 -4290.5102 LINE MINIMIZER BRACKET: DX 9.97966e-05 8.80573e-05 DU -0.0284546 0.00169799 DUDX -417.543 -12.7544 344.741 PRESSURE: 3354 -4429.91 -77.1876 -54.4911 -77.1876 -4443.46 1.62177 -54.4911 1.62177 -3979.18 GPRESSURE: 3354 -4436.89 -75.3925 -54.1615 -75.1877 -4451.16 2.19491 -57.0191 2.21855 -3984.22 ENERGY: 3354 2596.3610 3613.6008 5542.8643 9.3965 -91108.1405 2368.2051 0.0000 0.0000 0.0000 -76977.7129 0.0000 -76977.7129 -76977.7129 0.0000 -4284.1843 -4290.7546 329585.6008 -4284.1843 -4290.7546 LINE MINIMIZER BRACKET: DX 1.75283e-05 7.0529e-05 DU -0.00210124 0.00379924 DUDX -12.7544 58.3964 344.741 PRESSURE: 3355 -4429.96 -77.1794 -54.4886 -77.1794 -4443.49 1.63393 -54.4886 1.63393 -3979.19 GPRESSURE: 3355 -4436.91 -75.3855 -54.1548 -75.1759 -4451.16 2.20363 -57.0141 2.23401 -3984.22 ENERGY: 3355 2596.3649 3613.5978 5542.8644 9.3964 -91108.1320 2368.1983 0.0000 0.0000 0.0000 -76977.7104 0.0000 -76977.7104 -76977.7104 0.0000 -4284.2138 -4290.7617 329585.6008 -4284.2138 -4290.7617 LINE MINIMIZER BRACKET: DX 2.87085e-06 7.0529e-05 DU -0.00251854 0.00379924 DUDX 46.7582 58.3964 344.741 PRESSURE: 3356 -4429.91 -77.1876 -54.4911 -77.1876 -4443.46 1.62177 -54.4911 1.62177 -3979.18 GPRESSURE: 3356 -4436.89 -75.3925 -54.1615 -75.1877 -4451.16 2.19491 -57.0191 2.21855 -3984.22 ENERGY: 3356 2596.3610 3613.6008 5542.8643 9.3965 -91108.1405 2368.2051 0.0000 0.0000 0.0000 -76977.7129 0.0000 -76977.7129 -76977.7129 0.0000 -4284.1843 -4290.7546 329585.6008 -4284.1843 -4290.7546 LINE MINIMIZER REDUCING GRADIENT FROM 4097.43 TO 4.09743 PRESSURE: 3357 -4433.32 -75.4708 -54.604 -75.4708 -4445.34 2.84424 -54.604 2.84424 -3979.97 GPRESSURE: 3357 -4436.03 -73.8273 -54.7469 -73.8549 -4448.57 2.36596 -56.9472 1.71927 -3979.93 ENERGY: 3357 2597.4754 3614.9012 5542.8302 9.3536 -91113.5506 2369.6932 0.0000 0.0000 0.0000 -76979.2970 0.0000 -76979.2970 -76979.2970 0.0000 -4286.2096 -4288.1788 329585.6008 -4286.2096 -4288.1788 PRESSURE: 3358 -4437.56 -73.7787 -54.6977 -73.7787 -4447.89 4.06777 -54.6977 4.06777 -3981.52 GPRESSURE: 3358 -4435.21 -72.3228 -55.3453 -72.58 -4445.93 2.55755 -56.8908 1.2358 -3975.73 ENERGY: 3358 2599.2236 3616.3860 5542.8072 9.3234 -91118.9305 2371.2490 0.0000 0.0000 0.0000 -76979.9412 0.0000 -76979.9412 -76979.9412 0.0000 -4288.9881 -4285.6244 329585.6008 -4288.9881 -4285.6244 PRESSURE: 3359 -4448.54 -70.2605 -54.7539 -70.2605 -4455.45 6.53752 -54.7539 6.53752 -3986.96 GPRESSURE: 3359 -4433.69 -69.2743 -56.4979 -70.0034 -4440.97 3.02678 -56.7547 0.339364 -3967.63 ENERGY: 3359 2604.6247 3619.9085 5542.7948 9.3005 -91129.7562 2374.5716 0.0000 0.0000 0.0000 -76978.5561 0.0000 -76978.5561 -76978.5561 0.0000 -4296.9808 -4280.7637 329585.6008 -4296.9808 -4280.7637 LINE MINIMIZER BRACKET: DX 0.000495203 0.000990407 DU -0.644186 1.38504 DUDX -2294.2 -487.107 3144.45 PRESSURE: 3360 -4438.82 -73.3593 -54.7322 -73.3593 -4448.72 4.37451 -54.7322 4.37451 -3982.09 GPRESSURE: 3360 -4435.03 -71.9591 -55.5141 -72.2761 -4445.31 2.60153 -56.8931 1.10525 -3974.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2599.7784 3616.7995 5542.8031 9.3176 -91120.3566 2371.6622 0.0000 0.0000 0.0000 -76979.9958 0.0000 -76979.9958 -76979.9958 0.0000 -4289.8764 -4285.0164 329585.6008 -4289.8764 -4285.0164 LINE MINIMIZER BRACKET: DX 0.000127928 0.000862478 DU -0.0545894 1.43963 DUDX -487.107 -19.3702 3144.45 PRESSURE: 3361 -4439.69 -73.0587 -54.7448 -73.0587 -4449.33 4.58824 -54.7448 4.58824 -3982.52 GPRESSURE: 3361 -4434.91 -71.6938 -55.6179 -72.0531 -4444.91 2.63782 -56.8824 1.02526 -3974.03 ENERGY: 3361 2600.1762 3617.0853 5542.8008 9.3142 -91121.3257 2371.9434 0.0000 0.0000 0.0000 -76980.0058 0.0000 -76980.0058 -76980.0058 0.0000 -4290.5138 -4284.6175 329585.6008 -4290.5138 -4284.6175 LINE MINIMIZER BRACKET: DX 8.62478e-05 0.000776231 DU -0.0100532 1.44968 DUDX -19.3702 295.812 3144.45 PRESSURE: 3362 -4439.38 -73.1662 -54.7364 -73.1662 -4449.11 4.51128 -54.7364 4.51128 -3982.38 GPRESSURE: 3362 -4434.95 -71.7877 -55.5761 -72.1333 -4445.05 2.62459 -56.8825 1.05255 -3974.3 ENERGY: 3362 2600.0313 3616.9822 5542.8016 9.3154 -91120.9837 2371.8423 0.0000 0.0000 0.0000 -76980.0110 0.0000 -76980.0110 -76980.0110 0.0000 -4290.2890 -4284.7662 329585.6008 -4290.2890 -4284.7662 LINE MINIMIZER BRACKET: DX 5.53133e-05 3.09345e-05 DU -0.0152083 0.00515508 DUDX -19.3702 182.858 295.812 PRESSURE: 3363 -4439.27 -73.2008 -54.7426 -73.2008 -4449.02 4.4769 -54.7426 4.4769 -3982.32 GPRESSURE: 3363 -4434.97 -71.8177 -55.5709 -72.158 -4445.1 2.61279 -56.8917 1.05615 -3974.38 ENERGY: 3363 2599.9802 3616.9455 5542.8019 9.3158 -91120.8578 2371.8063 0.0000 0.0000 0.0000 -76980.0082 0.0000 -76980.0082 -76980.0082 0.0000 -4290.2050 -4284.8152 329585.6008 -4290.2050 -4284.8152 LINE MINIMIZER BRACKET: DX 1.10467e-05 3.09345e-05 DU -0.0027778 0.00515508 DUDX 142.418 182.858 295.812 PRESSURE: 3364 -4439.38 -73.1662 -54.7364 -73.1662 -4449.11 4.51128 -54.7364 4.51128 -3982.38 GPRESSURE: 3364 -4434.95 -71.7877 -55.5761 -72.1333 -4445.05 2.62458 -56.8825 1.05255 -3974.3 ENERGY: 3364 2600.0313 3616.9822 5542.8016 9.3154 -91120.9837 2371.8423 0.0000 0.0000 0.0000 -76980.0110 0.0000 -76980.0110 -76980.0110 0.0000 -4290.2890 -4284.7662 329585.6008 -4290.2890 -4284.7662 LINE MINIMIZER REDUCING GRADIENT FROM 4562.19 TO 4.56219 PRESSURE: 3365 -4443.38 -72.1722 -54.6469 -72.1722 -4452.2 5.49682 -54.6469 5.49682 -3986.6 GPRESSURE: 3365 -4434.75 -70.7132 -55.0291 -70.7915 -4444.42 2.68892 -56.5724 1.04583 -3975.53 ENERGY: 3365 2600.5566 3618.1628 5542.7790 9.3161 -91126.0848 2373.6755 0.0000 0.0000 0.0000 -76981.5948 0.0000 -76981.5948 -76981.5948 0.0000 -4294.0592 -4284.9023 329585.6008 -4294.0592 -4284.9023 PRESSURE: 3366 -4448.37 -71.2265 -54.5284 -71.2265 -4456.09 6.3917 -54.5284 6.3917 -3991.76 GPRESSURE: 3366 -4434.63 -69.7281 -54.4876 -69.5402 -4443.77 2.67324 -56.2714 0.953346 -3976.94 ENERGY: 3366 2601.7250 3619.5289 5542.7673 9.3281 -91131.2112 2375.5875 0.0000 0.0000 0.0000 -76982.2744 0.0000 -76982.2744 -76982.2744 0.0000 -4298.7399 -4285.1137 329585.6008 -4298.7399 -4285.1137 PRESSURE: 3367 -4461.35 -69.1598 -54.3342 -69.1598 -4467.01 8.2771 -54.3342 8.2771 -4004.53 GPRESSURE: 3367 -4434.63 -67.6887 -53.5697 -66.9966 -4443.18 2.75888 -55.8325 0.879824 -3979.9 ENERGY: 3367 2605.9975 3622.8181 5542.7769 9.3862 -91141.6570 2379.6580 0.0000 0.0000 0.0000 -76981.0204 0.0000 -76981.0204 -76981.0204 0.0000 -4310.9625 -4285.9035 329585.6008 -4310.9625 -4285.9035 LINE MINIMIZER BRACKET: DX 0.000459133 0.000918267 DU -0.67959 1.254 DUDX -2586.39 -602.788 3397.73 PRESSURE: 3368 -4450.11 -70.9407 -54.4911 -70.9407 -4457.52 6.70215 -54.4911 6.70215 -3993.5 GPRESSURE: 3368 -4434.62 -69.4375 -54.331 -69.1701 -4443.65 2.70726 -56.1865 0.966507 -3977.38 ENERGY: 3368 2602.2116 3619.9844 5542.7660 9.3340 -91132.8049 2376.1892 0.0000 0.0000 0.0000 -76982.3198 0.0000 -76982.3198 -76982.3198 0.0000 -4300.3770 -4285.2166 329585.6008 -4300.3770 -4285.2166 LINE MINIMIZER BRACKET: DX 0.000140601 0.000777666 DU -0.045375 1.29938 DUDX -602.788 6.49904 3397.73 PRESSURE: 3369 -4449.92 -70.9789 -54.4963 -70.9789 -4457.35 6.67768 -54.4963 6.67768 -3993.31 GPRESSURE: 3369 -4434.6 -69.4757 -54.3485 -69.2168 -4443.64 2.71095 -56.196 0.972326 -3977.33 ENERGY: 3369 2602.1602 3619.9380 5542.7661 9.3334 -91132.6308 2376.1287 0.0000 0.0000 0.0000 -76982.3045 0.0000 -76982.3045 -76982.3045 0.0000 -4300.1924 -4285.1895 329585.6008 -4300.1924 -4285.1895 LINE MINIMIZER BRACKET: DX 1.40601e-05 0.000777666 DU -0.0152851 1.29938 DUDX -54.4882 6.49904 3397.73 PRESSURE: 3370 -4450.09 -70.9439 -54.4903 -70.9439 -4457.5 6.69861 -54.4903 6.69861 -3993.48 GPRESSURE: 3370 -4434.62 -69.4407 -54.3309 -69.1742 -4443.64 2.70637 -56.1856 0.966032 -3977.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2602.2064 3619.9797 5542.7660 9.3340 -91132.7873 2376.1831 0.0000 0.0000 0.0000 -76982.3182 0.0000 -76982.3182 -76982.3182 0.0000 -4300.3584 -4285.2135 329585.6008 -4300.3584 -4285.2135 LINE MINIMIZER BRACKET: DX 1.40601e-06 0.000777666 DU -0.00160331 1.29938 DUDX 0.412318 6.49904 3397.73 PRESSURE: 3371 -4450.11 -70.9407 -54.4911 -70.9407 -4457.52 6.70215 -54.4911 6.70215 -3993.5 GPRESSURE: 3371 -4434.62 -69.4375 -54.331 -69.1701 -4443.65 2.70726 -56.1865 0.966503 -3977.38 ENERGY: 3371 2602.2116 3619.9844 5542.7660 9.3340 -91132.8049 2376.1892 0.0000 0.0000 0.0000 -76982.3198 0.0000 -76982.3198 -76982.3198 0.0000 -4300.3770 -4285.2166 329585.6008 -4300.3770 -4285.2166 LINE MINIMIZER REDUCING GRADIENT FROM 4266.46 TO 4.26646 PRESSURE: 3372 -4440.3 -71.5438 -55.4817 -71.5438 -4450.83 6.34814 -55.4817 6.34814 -3981.31 GPRESSURE: 3372 -4431.38 -70.3488 -54.4481 -69.8073 -4443.84 3.95288 -56.8865 2.45729 -3973.56 ENERGY: 3372 2599.6362 3619.6273 5542.7722 9.3706 -91133.2405 2377.8644 0.0000 0.0000 0.0000 -76983.9699 0.0000 -76983.9699 -76983.9699 0.0000 -4290.8107 -4282.9280 329585.6008 -4290.8107 -4282.9280 PRESSURE: 3373 -4431.25 -72.2018 -56.5176 -72.2018 -4444.88 6.02644 -56.5176 6.02644 -3969.79 GPRESSURE: 3373 -4428.07 -71.3542 -54.6435 -70.5481 -4444.01 5.25251 -57.6613 3.99239 -3969.73 ENERGY: 3373 2597.6949 3619.4907 5542.7879 9.4132 -91133.6110 2379.6144 0.0000 0.0000 0.0000 -76984.6098 0.0000 -76984.6098 -76984.6098 0.0000 -4281.9726 -4280.6038 329585.6008 -4281.9726 -4280.6038 PRESSURE: 3374 -4415.84 -73.3082 -58.4189 -73.3082 -4435.43 5.2675 -58.4189 5.2675 -3949.36 GPRESSURE: 3374 -4421.64 -73.2651 -54.9681 -71.9306 -4444.59 7.77796 -59.1472 7.00115 -3962.6 ENERGY: 3374 2595.7165 3619.8796 5542.8480 9.5168 -91134.4993 2383.3481 0.0000 0.0000 0.0000 -76983.1903 0.0000 -76983.1903 -76983.1903 0.0000 -4266.8761 -4276.2765 329585.6008 -4266.8761 -4276.2765 LINE MINIMIZER BRACKET: DX 0.000482748 0.000965495 DU -0.63994 1.41953 DUDX -2351.53 -432.393 3427.82 PRESSURE: 3375 -4429.29 -72.3438 -56.7457 -72.3438 -4443.62 5.95107 -56.7457 5.95107 -3967.35 GPRESSURE: 3375 -4427.3 -71.5812 -54.6861 -70.7115 -4444.05 5.54733 -57.8349 4.34238 -3968.93 ENERGY: 3375 2597.3421 3619.4905 5542.7928 9.4238 -91133.7029 2380.0228 0.0000 0.0000 0.0000 -76984.6309 0.0000 -76984.6309 -76984.6309 0.0000 -4280.0851 -4280.0935 329585.6008 -4280.0851 -4280.0935 LINE MINIMIZER BRACKET: DX 0.000109708 0.000855787 DU -0.0210389 1.44057 DUDX -432.393 4.36738 3427.82 PRESSURE: 3376 -4429.49 -72.3294 -56.715 -72.3294 -4443.75 5.96699 -56.715 5.96699 -3967.58 GPRESSURE: 3376 -4427.38 -71.558 -54.6735 -70.695 -4444.05 5.52581 -57.8097 4.31637 -3969.01 ENERGY: 3376 2597.3759 3619.4900 5542.7923 9.4227 -91133.6952 2379.9818 0.0000 0.0000 0.0000 -76984.6325 0.0000 -76984.6325 -76984.6325 0.0000 -4280.2737 -4280.1460 329585.6008 -4280.2737 -4280.1460 LINE MINIMIZER BRACKET: DX 9.87372e-05 1.09708e-05 DU -0.0226396 0.00160072 DUDX -432.393 -39.3219 4.36738 PRESSURE: 3377 -4429.46 -72.3316 -56.7161 -72.3316 -4443.73 5.9659 -56.7161 5.9659 -3967.55 GPRESSURE: 3377 -4427.37 -71.5613 -54.6725 -70.6975 -4444.04 5.52878 -57.8103 4.31981 -3969 ENERGY: 3377 2597.3723 3619.4900 5542.7923 9.4228 -91133.6919 2379.9861 0.0000 0.0000 0.0000 -76984.6282 0.0000 -76984.6282 -76984.6282 0.0000 -4280.2488 -4280.1356 329585.6008 -4280.2488 -4280.1356 LINE MINIMIZER BRACKET: DX 9.87372e-05 1.16448e-06 DU -0.0226396 0.00427188 DUDX -432.393 -39.3219 -34.6848 PRESSURE: 3378 -4429.49 -72.3294 -56.715 -72.3294 -4443.75 5.967 -56.715 5.967 -3967.58 GPRESSURE: 3378 -4427.38 -71.558 -54.6735 -70.695 -4444.05 5.52581 -57.8097 4.31637 -3969.01 ENERGY: 3378 2597.3759 3619.4900 5542.7923 9.4227 -91133.6952 2379.9818 0.0000 0.0000 0.0000 -76984.6325 0.0000 -76984.6325 -76984.6325 0.0000 -4280.2737 -4280.1460 329585.6008 -4280.2737 -4280.1460 LINE MINIMIZER REDUCING GRADIENT FROM 3832.07 TO 3.83207 PRESSURE: 3379 -4424.28 -68.2679 -56.3997 -68.2679 -4435.26 5.61893 -56.3997 5.61893 -3960.29 GPRESSURE: 3379 -4428.32 -68.8832 -54.3774 -67.4613 -4441.15 6.70845 -57.2783 5.54498 -3967.93 ENERGY: 3379 2595.6436 3618.7828 5542.7770 9.4241 -91134.1102 2381.4231 0.0000 0.0000 0.0000 -76986.0595 0.0000 -76986.0595 -76986.0595 0.0000 -4273.2790 -4279.1332 329585.6008 -4273.2790 -4279.1332 PRESSURE: 3380 -4419.89 -64.1711 -56.1072 -64.1711 -4427.66 5.31871 -56.1072 5.31871 -3953.66 GPRESSURE: 3380 -4429.32 -66.2045 -54.1237 -64.225 -4438.46 7.9545 -56.8025 6.82999 -3966.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2594.6120 3618.2940 5542.7736 9.4382 -91134.5597 2382.9336 0.0000 0.0000 0.0000 -76986.5083 0.0000 -76986.5083 -76986.5083 0.0000 -4267.0706 -4278.2236 329585.6008 -4267.0706 -4278.2236 PRESSURE: 3381 -4413.68 -55.9997 -55.4254 -55.9997 -4414.6 4.63716 -55.4254 4.63716 -3942.68 GPRESSURE: 3381 -4431.71 -60.9523 -53.6356 -57.8776 -4433.19 10.4162 -55.8478 9.35274 -3965.18 ENERGY: 3381 2594.6496 3617.9709 5542.8029 9.5043 -91135.5472 2386.1694 0.0000 0.0000 0.0000 -76984.4501 0.0000 -76984.4501 -76984.4501 0.0000 -4256.9874 -4276.6952 329585.6008 -4256.9874 -4276.6952 LINE MINIMIZER BRACKET: DX 0.000507318 0.00101464 DU -0.448821 2.05825 DUDX -1867.49 98.4135 4042.37 PRESSURE: 3382 -4420.28 -64.5825 -56.1446 -64.5825 -4428.41 5.35767 -56.1446 5.35767 -3954.3 GPRESSURE: 3382 -4429.2 -66.4736 -54.1555 -64.5504 -4438.75 7.83968 -56.8577 6.70907 -3966.99 ENERGY: 3382 2594.6836 3618.3331 5542.7734 9.4362 -91134.5183 2382.7794 0.0000 0.0000 0.0000 -76986.5126 0.0000 -76986.5126 -76986.5126 0.0000 -4267.6620 -4278.3165 329585.6008 -4267.6620 -4278.3165 LINE MINIMIZER BRACKET: DX 0.000456586 5.07318e-05 DU -0.453054 0.0042331 DUDX -1867.49 -98.2913 98.4135 PRESSURE: 3383 -4420.17 -64.4741 -56.1346 -64.4741 -4428.21 5.34977 -56.1346 5.34977 -3954.12 GPRESSURE: 3383 -4429.24 -66.4042 -54.1475 -64.4654 -4438.68 7.87323 -56.8429 6.74463 -3966.96 ENERGY: 3383 2594.6636 3618.3223 5542.7734 9.4367 -91134.5303 2382.8210 0.0000 0.0000 0.0000 -76986.5133 0.0000 -76986.5133 -76986.5133 0.0000 -4267.5023 -4278.2920 329585.6008 -4267.5023 -4278.2920 LINE MINIMIZER BRACKET: DX 1.37194e-05 3.70124e-05 DU -0.000689959 0.00492306 DUDX -98.2913 -45.0958 98.4135 PRESSURE: 3384 -4420.14 -64.4408 -56.1304 -64.4408 -4428.14 5.34438 -56.1304 5.34438 -3954.06 GPRESSURE: 3384 -4429.25 -66.3842 -54.1439 -64.4401 -4438.65 7.88227 -56.8374 6.75396 -3966.95 ENERGY: 3384 2594.6568 3618.3187 5542.7734 9.4369 -91134.5304 2382.8353 0.0000 0.0000 0.0000 -76986.5093 0.0000 -76986.5093 -76986.5093 0.0000 -4267.4432 -4278.2794 329585.6008 -4267.4432 -4278.2794 LINE MINIMIZER BRACKET: DX 1.37194e-05 4.68569e-06 DU -0.000689959 0.00394268 DUDX -98.2913 -45.0958 -26.9348 PRESSURE: 3385 -4420.17 -64.4741 -56.1346 -64.4741 -4428.21 5.34977 -56.1346 5.34977 -3954.12 GPRESSURE: 3385 -4429.24 -66.4042 -54.1475 -64.4654 -4438.68 7.87323 -56.8429 6.74462 -3966.96 ENERGY: 3385 2594.6636 3618.3223 5542.7734 9.4367 -91134.5303 2382.8210 0.0000 0.0000 0.0000 -76986.5133 0.0000 -76986.5133 -76986.5133 0.0000 -4267.5023 -4278.2920 329585.6008 -4267.5023 -4278.2920 LINE MINIMIZER REDUCING GRADIENT FROM 3690.76 TO 3.69076 PRESSURE: 3386 -4418.93 -65.7231 -54.7091 -65.7231 -4428.43 6.75642 -54.7091 6.75642 -3958.47 GPRESSURE: 3386 -4424.36 -68.0876 -53.338 -65.9151 -4434.95 8.76123 -55.7546 7.4656 -3966.65 ENERGY: 3386 2596.3420 3617.6844 5542.7409 9.3863 -91138.4318 2384.2368 0.0000 0.0000 0.0000 -76988.0413 0.0000 -76988.0413 -76988.0413 0.0000 -4268.6106 -4275.3193 329585.6008 -4268.6106 -4275.3193 PRESSURE: 3387 -4418.28 -66.9733 -53.3092 -66.9733 -4429.27 8.15832 -53.3092 8.15832 -3963.5 GPRESSURE: 3387 -4419.37 -69.8118 -52.5911 -67.4128 -4431.19 9.65241 -54.7227 8.18737 -3966.4 ENERGY: 3387 2598.5891 3617.2372 5542.7218 9.3554 -91142.2663 2385.7173 0.0000 0.0000 0.0000 -76988.6456 0.0000 -76988.6456 -76988.6456 0.0000 -4270.3510 -4272.3215 329585.6008 -4270.3510 -4272.3215 PRESSURE: 3388 -4419.24 -69.3793 -50.4203 -69.3793 -4433.05 10.9284 -50.4203 10.9284 -3975.62 GPRESSURE: 3388 -4409.53 -73.2583 -51.0997 -70.4053 -4423.8 11.4527 -52.6612 9.64876 -3966.13 ENERGY: 3388 2604.7910 3616.9153 5542.7237 9.3523 -91149.9471 2388.8782 0.0000 0.0000 0.0000 -76987.2866 0.0000 -76987.2866 -76987.2866 0.0000 -4275.9715 -4266.4879 329585.6008 -4275.9715 -4266.4879 LINE MINIMIZER BRACKET: DX 0.000512578 0.00102516 DU -0.604285 1.35899 DUDX -2048.83 -404.767 2899.95 PRESSURE: 3389 -4418.21 -67.2731 -52.9868 -67.2731 -4429.61 8.48251 -52.9868 8.48251 -3964.77 GPRESSURE: 3389 -4418.19 -70.2261 -52.424 -67.7724 -4430.35 9.85924 -54.4906 8.35781 -3966.35 ENERGY: 3389 2599.1968 3617.1602 5542.7192 9.3510 -91143.1636 2386.0730 0.0000 0.0000 0.0000 -76988.6634 0.0000 -76988.6634 -76988.6634 0.0000 -4270.8608 -4271.6291 329585.6008 -4270.8608 -4271.6291 LINE MINIMIZER BRACKET: DX 0.000119899 0.000905258 DU -0.0177695 1.37676 DUDX -404.767 -19.5774 2899.95 PRESSURE: 3390 -4418.24 -67.4976 -52.7201 -67.4976 -4429.87 8.71577 -52.7201 8.71577 -3965.75 GPRESSURE: 3390 -4417.35 -70.5396 -52.2776 -68.0458 -4429.71 10.0056 -54.2914 8.47506 -3966.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2599.6762 3617.1089 5542.7178 9.3484 -91143.8540 2386.3441 0.0000 0.0000 0.0000 -76988.6587 0.0000 -76988.6587 -76988.6587 0.0000 -4271.2867 -4271.1222 329585.6008 -4271.2867 -4271.1222 LINE MINIMIZER BRACKET: DX 0.000119899 9.05258e-05 DU -0.0177695 0.00468467 DUDX -404.767 -19.5774 271.435 PRESSURE: 3391 -4418.21 -67.3084 -52.9506 -67.3084 -4429.63 8.51332 -52.9506 8.51332 -3964.9 GPRESSURE: 3391 -4418.07 -70.2731 -52.4046 -67.8145 -4430.25 9.87809 -54.4632 8.37246 -3966.34 ENERGY: 3391 2599.2615 3617.1528 5542.7190 9.3506 -91143.2556 2386.1101 0.0000 0.0000 0.0000 -76988.6616 0.0000 -76988.6616 -76988.6616 0.0000 -4270.9148 -4271.5565 329585.6008 -4270.9148 -4271.5565 LINE MINIMIZER BRACKET: DX 0.000119899 1.24235e-05 DU -0.0177695 0.00178292 DUDX -404.767 -19.5774 20.3921 PRESSURE: 3392 -4418.21 -67.276 -52.984 -67.276 -4429.61 8.48611 -52.984 8.48611 -3964.78 GPRESSURE: 3392 -4418.17 -70.2302 -52.4229 -67.776 -4430.34 9.86183 -54.4887 8.35971 -3966.34 ENERGY: 3392 2599.2032 3617.1594 5542.7192 9.3510 -91143.1718 2386.0768 0.0000 0.0000 0.0000 -76988.6623 0.0000 -76988.6623 -76988.6623 0.0000 -4270.8650 -4271.6207 329585.6008 -4270.8650 -4271.6207 LINE MINIMIZER BRACKET: DX 0.000119899 1.24235e-06 DU -0.0177695 0.00110056 DUDX -404.767 -19.5774 -15.5747 PRESSURE: 3393 -4418.21 -67.2731 -52.9868 -67.2731 -4429.61 8.48251 -52.9868 8.48251 -3964.77 GPRESSURE: 3393 -4418.19 -70.2261 -52.424 -67.7724 -4430.35 9.85924 -54.4906 8.35781 -3966.35 ENERGY: 3393 2599.1968 3617.1602 5542.7192 9.3510 -91143.1636 2386.0730 0.0000 0.0000 0.0000 -76988.6634 0.0000 -76988.6634 -76988.6634 0.0000 -4270.8608 -4271.6291 329585.6008 -4270.8608 -4271.6291 LINE MINIMIZER REDUCING GRADIENT FROM 4081.15 TO 4.08115 PRESSURE: 3394 -4422.18 -68.6007 -52.8144 -68.6007 -4432.07 6.91499 -52.8144 6.91499 -3968.59 GPRESSURE: 3394 -4416.3 -70.0429 -52.8661 -68.239 -4426.44 8.26267 -54.8614 7.18079 -3963.56 ENERGY: 3394 2601.4586 3616.4309 5542.6651 9.3012 -91147.5684 2387.5535 0.0000 0.0000 0.0000 -76990.1591 0.0000 -76990.1591 -76990.1591 0.0000 -4274.2824 -4268.7659 329585.6008 -4274.2824 -4268.7659 PRESSURE: 3395 -4426.95 -69.837 -52.6219 -69.837 -4435.34 5.31611 -52.6219 5.31611 -3973.08 GPRESSURE: 3395 -4414.42 -69.7983 -53.3197 -68.6362 -4422.58 6.65489 -55.2531 5.98893 -3960.76 ENERGY: 3395 2604.3560 3615.8940 5542.6213 9.2602 -91151.9413 2389.1073 0.0000 0.0000 0.0000 -76990.7024 0.0000 -76990.7024 -76990.7024 0.0000 -4278.4566 -4265.9230 329585.6008 -4278.4566 -4265.9230 PRESSURE: 3396 -4439.16 -72.3189 -52.062 -72.3189 -4444.38 2.06495 -52.062 2.06495 -3984.5 GPRESSURE: 3396 -4410.94 -69.3989 -54.1719 -69.5386 -4415.17 3.43441 -55.9812 3.57373 -3955.6 ENERGY: 3396 2612.0680 3615.3968 5542.5653 9.2045 -91160.8377 2392.4415 0.0000 0.0000 0.0000 -76989.1617 0.0000 -76989.1617 -76989.1617 0.0000 -4289.3461 -4260.5712 329585.6008 -4289.3461 -4260.5712 LINE MINIMIZER BRACKET: DX 0.000482157 0.000964314 DU -0.543351 1.54079 DUDX -2207.11 -326.065 3466.18 PRESSURE: 3397 -4428.04 -70.1042 -52.5888 -70.1042 -4436.1 4.98013 -52.5888 4.98013 -3974.09 GPRESSURE: 3397 -4414.09 -69.773 -53.4208 -68.7408 -4421.83 6.32008 -55.3431 5.73543 -3960.24 ENERGY: 3397 2605.0119 3615.8097 5542.6138 9.2531 -91152.8360 2389.4270 0.0000 0.0000 0.0000 -76990.7205 0.0000 -76990.7205 -76990.7205 0.0000 -4279.4097 -4265.3853 329585.6008 -4279.4097 -4265.3853 LINE MINIMIZER BRACKET: DX 9.64314e-05 0.000867882 DU -0.0180134 1.55881 DUDX -326.065 51.096 3466.18 PRESSURE: 3398 -4427.93 -70.0723 -52.5874 -70.0723 -4436.01 5.01734 -52.5874 5.01734 -3973.98 GPRESSURE: 3398 -4414.13 -69.7723 -53.4055 -68.726 -4421.91 6.35719 -55.3284 5.76393 -3960.29 ENERGY: 3398 2604.9403 3615.8184 5542.6146 9.2538 -91152.7400 2389.3925 0.0000 0.0000 0.0000 -76990.7204 0.0000 -76990.7204 -76990.7204 0.0000 -4279.3059 -4265.4427 329585.6008 -4279.3059 -4265.4427 LINE MINIMIZER BRACKET: DX 1.03559e-05 0.000867882 DU -6.53296e-05 1.55881 DUDX 10.5014 51.096 3466.18 PRESSURE: 3399 -4428.04 -70.1042 -52.5888 -70.1042 -4436.1 4.98013 -52.5888 4.98013 -3974.09 GPRESSURE: 3399 -4414.09 -69.773 -53.4208 -68.7408 -4421.83 6.32008 -55.3431 5.73543 -3960.24 ENERGY: 3399 2605.0119 3615.8097 5542.6138 9.2531 -91152.8360 2389.4270 0.0000 0.0000 0.0000 -76990.7205 0.0000 -76990.7205 -76990.7205 0.0000 -4279.4097 -4265.3853 329585.6008 -4279.4097 -4265.3853 LINE MINIMIZER REDUCING GRADIENT FROM 4009.24 TO 4.00924 PRESSURE: 3400 -4422.99 -70.2357 -52.2125 -70.2357 -4434.57 4.49114 -52.2125 4.49114 -3971.18 GPRESSURE: 3400 -4412.21 -68.8302 -53.3322 -68.1824 -4422.27 6.54553 -54.8007 6.47933 -3958.8 TIMING: 3400 CPU: 491.084, 0.144946/step Wall: 491.084, 0.144946/step, 0.0241577 hours remaining, 2578.468750 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 2604.1697 3614.4813 5542.5118 9.2290 -91153.5883 2391.0047 0.0000 0.0000 0.0000 -76992.1918 0.0000 -76992.1918 -76992.1918 0.0000 -4276.2439 -4264.4300 329585.6008 -4276.2439 -4264.4300 PRESSURE: 3401 -4418.81 -70.3557 -51.8741 -70.3557 -4433.84 3.94292 -51.8741 3.94292 -3969.13 GPRESSURE: 3401 -4410.43 -67.9068 -53.3178 -67.6489 -4422.78 6.71567 -54.3345 7.17018 -3957.55 ENERGY: 3401 2603.9193 3613.3305 5542.4203 9.2136 -91154.3964 2392.6538 0.0000 0.0000 0.0000 -76992.8589 0.0000 -76992.8589 -76992.8589 0.0000 -4273.9267 -4263.5868 329585.6008 -4273.9267 -4263.5868 PRESSURE: 3402 -4412.88 -70.4109 -51.1349 -70.4109 -4434.79 2.84334 -51.1349 2.84334 -3967.19 GPRESSURE: 3402 -4406.91 -65.9597 -53.339 -66.483 -4423.97 7.08369 -53.4379 8.56902 -3955.15 ENERGY: 3402 2605.2025 3611.5613 5542.2685 9.2083 -91156.0004 2396.1722 0.0000 0.0000 0.0000 -76991.5876 0.0000 -76991.5876 -76991.5876 0.0000 -4271.6235 -4262.0094 329585.6008 -4271.6235 -4262.0094 LINE MINIMIZER BRACKET: DX 0.000479621 0.000959242 DU -0.667044 1.2713 DUDX -2251.13 -486.923 3065.32 PRESSURE: 3403 -4417.79 -70.3794 -51.7845 -70.3794 -4433.77 3.7938 -51.7845 3.7938 -3968.7 GPRESSURE: 3403 -4409.92 -67.6567 -53.3225 -67.5025 -4422.91 6.76418 -54.2118 7.35484 -3957.22 ENERGY: 3403 2603.9532 3613.0516 5542.3975 9.2109 -91154.6005 2393.1093 0.0000 0.0000 0.0000 -76992.8781 0.0000 -76992.8781 -76992.8781 0.0000 -4273.4221 -4263.3519 329585.6008 -4273.4221 -4263.3519 LINE MINIMIZER BRACKET: DX 0.000128867 0.000830375 DU -0.0192185 1.29052 DUDX -486.923 -11.8234 3065.32 PRESSURE: 3404 -4417.21 -70.4091 -51.748 -70.4091 -4433.78 3.69427 -51.748 3.69427 -3968.4 GPRESSURE: 3404 -4409.64 -67.5101 -53.3469 -67.4207 -4423.02 6.79231 -54.159 7.47071 -3956.96 ENERGY: 3404 2603.9977 3612.8786 5542.3832 9.2095 -91154.7345 2393.4056 0.0000 0.0000 0.0000 -76992.8600 0.0000 -76992.8600 -76992.8600 0.0000 -4273.1297 -4263.2049 329585.6008 -4273.1297 -4263.2049 LINE MINIMIZER BRACKET: DX 0.000128867 8.30375e-05 DU -0.0192185 0.0181508 DUDX -486.923 -11.8234 294.753 PRESSURE: 3405 -4417.74 -70.38 -51.7806 -70.38 -4433.78 3.78342 -51.7806 3.78342 -3968.67 GPRESSURE: 3405 -4409.9 -67.6394 -53.3248 -67.4923 -4422.93 6.76676 -54.2064 7.36633 -3957.19 ENERGY: 3405 2603.9568 3613.0340 5542.3960 9.2107 -91154.6171 2393.1388 0.0000 0.0000 0.0000 -76992.8807 0.0000 -76992.8807 -76992.8807 0.0000 -4273.3956 -4263.3409 329585.6008 -4273.3956 -4263.3409 LINE MINIMIZER BRACKET: DX 8.30375e-06 7.47337e-05 DU -0.00256024 0.0207111 DUDX -11.8234 18.8216 294.753 PRESSURE: 3406 -4417.74 -70.3796 -51.7818 -70.3796 -4433.78 3.78355 -51.7818 3.78355 -3968.67 GPRESSURE: 3406 -4409.9 -67.6407 -53.3254 -67.493 -4422.93 6.76567 -54.2079 7.36423 -3957.19 ENERGY: 3406 2603.9564 3613.0358 5542.3962 9.2107 -91154.6148 2393.1359 0.0000 0.0000 0.0000 -76992.8798 0.0000 -76992.8798 -76992.8798 0.0000 -4273.3974 -4263.3413 329585.6008 -4273.3974 -4263.3413 LINE MINIMIZER BRACKET: DX 8.30375e-07 7.47337e-05 DU -0.000868885 0.0207111 DUDX 15.7602 18.8216 294.753 PRESSURE: 3407 -4417.74 -70.38 -51.7806 -70.38 -4433.78 3.78342 -51.7806 3.78342 -3968.67 GPRESSURE: 3407 -4409.9 -67.6394 -53.3248 -67.4923 -4422.93 6.76676 -54.2064 7.36634 -3957.19 ENERGY: 3407 2603.9568 3613.0340 5542.3960 9.2107 -91154.6171 2393.1388 0.0000 0.0000 0.0000 -76992.8807 0.0000 -76992.8807 -76992.8807 0.0000 -4273.3956 -4263.3409 329585.6008 -4273.3956 -4263.3409 LINE MINIMIZER REDUCING GRADIENT FROM 4010.44 TO 4.01044 PRESSURE: 3408 -4411.24 -70.6366 -50.8946 -70.6366 -4426.8 3.45382 -50.8946 3.45382 -3965.35 GPRESSURE: 3408 -4408.8 -68.5909 -52.2373 -68.493 -4420.78 5.61561 -53.0529 6.027 -3958.53 ENERGY: 3408 2601.7250 3612.1976 5542.3373 9.2050 -91154.5494 2394.7040 0.0000 0.0000 0.0000 -76994.3806 0.0000 -76994.3806 -76994.3806 0.0000 -4267.7941 -4262.7044 329585.6008 -4267.7941 -4262.7044 PRESSURE: 3409 -4405.47 -70.8922 -50.0377 -70.8922 -4420.61 3.19899 -50.0377 3.19899 -3962.98 GPRESSURE: 3409 -4407.68 -69.5662 -51.2166 -69.5182 -4418.69 4.54542 -51.9538 4.76729 -3960.16 ENERGY: 3409 2600.0439 3611.5231 5542.2898 9.2133 -91154.5341 2396.3395 0.0000 0.0000 0.0000 -76995.1245 0.0000 -76995.1245 -76995.1245 0.0000 -4263.0223 -4262.1779 329585.6008 -4263.0223 -4262.1779 PRESSURE: 3410 -4396.55 -71.4544 -48.258 -71.4544 -4410.59 2.43716 -48.258 2.43716 -3960.29 GPRESSURE: 3410 -4405.73 -71.6242 -49.2305 -71.6655 -4414.67 2.17844 -49.7984 1.98927 -3963.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2598.3327 3610.6607 5542.2290 9.2725 -91154.5298 2399.8259 0.0000 0.0000 0.0000 -76994.2091 0.0000 -76994.2091 -76994.2091 0.0000 -4255.8091 -4261.2910 329585.6008 -4255.8091 -4261.2910 LINE MINIMIZER BRACKET: DX 0.000478215 0.00095643 DU -0.743897 0.915392 DUDX -2349.73 -688.434 2645.37 PRESSURE: 3411 -4403.34 -71.0348 -49.6598 -71.0348 -4418.27 3.03701 -49.6598 3.03701 -3962.14 GPRESSURE: 3411 -4407.26 -70.0176 -50.7841 -69.9857 -4417.85 4.04521 -51.4889 4.18214 -3960.79 ENERGY: 3411 2599.5039 3611.2890 5542.2733 9.2210 -91154.5237 2397.0448 0.0000 0.0000 0.0000 -76995.1917 0.0000 -76995.1917 -76995.1917 0.0000 -4261.2487 -4261.9657 329585.6008 -4261.2487 -4261.9657 LINE MINIMIZER BRACKET: DX 0.000200069 0.000756361 DU -0.0671726 0.982564 DUDX -688.434 7.28587 2645.37 PRESSURE: 3412 -4403.54 -71.0263 -49.6976 -71.0263 -4418.49 3.04471 -49.6976 3.04471 -3962.22 GPRESSURE: 3412 -4407.3 -69.9791 -50.8275 -69.9445 -4417.92 4.087 -51.5358 4.23282 -3960.74 ENERGY: 3412 2599.5535 3611.3112 5542.2749 9.2201 -91154.5236 2396.9737 0.0000 0.0000 0.0000 -76995.1901 0.0000 -76995.1901 -76995.1901 0.0000 -4261.4186 -4261.9852 329585.6008 -4261.4186 -4261.9852 LINE MINIMIZER BRACKET: DX 2.00069e-05 0.000756361 DU -0.00154535 0.982564 DUDX -62.3358 7.28587 2645.37 PRESSURE: 3413 -4403.36 -71.0346 -49.6618 -71.0346 -4418.29 3.03816 -49.6618 3.03816 -3962.15 GPRESSURE: 3413 -4407.27 -70.0142 -50.7866 -69.9822 -4417.85 4.04966 -51.4916 4.18758 -3960.79 ENERGY: 3413 2599.5088 3611.2912 5542.2735 9.2209 -91154.5245 2397.0377 0.0000 0.0000 0.0000 -76995.1924 0.0000 -76995.1924 -76995.1924 0.0000 -4261.2666 -4261.9686 329585.6008 -4261.2666 -4261.9686 LINE MINIMIZER BRACKET: DX 1.80062e-05 2.00069e-06 DU -0.00230248 0.000757133 DUDX -62.3358 0.310263 7.28587 LINE MINIMIZER REDUCING GRADIENT FROM 3905.18 TO 3.90518 PRESSURE: 3414 -4408.34 -69.7367 -49.7022 -69.7367 -4420.58 2.13328 -49.7022 2.13328 -3965.53 GPRESSURE: 3414 -4407.81 -69.368 -51.129 -69.0617 -4416.48 2.56374 -51.8815 2.42034 -3961.76 ENERGY: 3414 2599.8231 3612.2839 5542.2350 9.2345 -91158.6182 2398.3582 0.0000 0.0000 0.0000 -76996.6833 0.0000 -76996.6833 -76996.6833 0.0000 -4264.8170 -4262.0141 329585.6008 -4264.8170 -4262.0141 PRESSURE: 3415 -4414.06 -68.4307 -49.6521 -68.4307 -4423.72 1.24368 -49.6521 1.24368 -3969.45 GPRESSURE: 3415 -4408.37 -68.7346 -51.4112 -68.1601 -4415.24 1.10438 -52.2128 0.674118 -3962.61 ENERGY: 3415 2600.7207 3613.4468 5542.2072 9.2591 -91162.6773 2399.7420 0.0000 0.0000 0.0000 -76997.3014 0.0000 -76997.3014 -76997.3014 0.0000 -4269.0764 -4262.0753 329585.6008 -4269.0764 -4262.0753 PRESSURE: 3416 -4428.08 -65.788 -49.4156 -65.788 -4432.29 -0.551096 -49.4156 -0.551096 -3979.81 GPRESSURE: 3416 -4409.85 -67.4842 -51.941 -66.3919 -4413 -1.8084 -52.8368 -2.81735 -3964.92 ENERGY: 3416 2604.2692 3616.2838 5542.1835 9.3412 -91170.9849 2402.7037 0.0000 0.0000 0.0000 -76996.2037 0.0000 -76996.2037 -76996.2037 0.0000 -4280.0614 -4262.5902 329585.6008 -4280.0614 -4262.5902 LINE MINIMIZER BRACKET: DX 0.000482297 0.000964593 DU -0.618123 1.09777 DUDX -2198.16 -487.78 2950.43 PRESSURE: 3417 -4415.95 -68.0063 -49.6204 -68.0063 -4424.84 0.989262 -49.6204 0.989262 -3970.82 GPRESSURE: 3417 -4408.57 -68.5151 -51.4857 -67.8609 -4414.93 0.680547 -52.3037 0.1623 -3962.94 ENERGY: 3417 2601.1038 3613.8289 5542.2009 9.2686 -91163.9264 2400.1696 0.0000 0.0000 0.0000 -76997.3544 0.0000 -76997.3544 -76997.3544 0.0000 -4270.5370 -4262.1422 329585.6008 -4270.5370 -4262.1422 LINE MINIMIZER BRACKET: DX 0.000144696 0.000819897 DU -0.0530055 1.15078 DUDX -487.78 26.407 2950.43 PRESSURE: 3418 -4415.77 -68.0424 -49.6266 -68.0424 -4424.73 1.01531 -49.6266 1.01531 -3970.67 GPRESSURE: 3418 -4408.55 -68.5312 -51.4809 -67.8842 -4414.96 0.723364 -52.2973 0.213606 -3962.9 ENERGY: 3418 2601.0631 3613.7900 5542.2015 9.2676 -91163.8027 2400.1266 0.0000 0.0000 0.0000 -76997.3538 0.0000 -76997.3538 -76997.3538 0.0000 -4270.3893 -4262.1368 329585.6008 -4270.3893 -4262.1368 LINE MINIMIZER BRACKET: DX 1.44696e-05 0.000819897 DU -0.000658103 1.15078 DUDX -25.0019 26.407 2950.43 PRESSURE: 3419 -4415.91 -68.0138 -49.6234 -68.0138 -4424.82 0.995864 -49.6234 0.995864 -3970.79 GPRESSURE: 3419 -4408.56 -68.5189 -51.4867 -67.8658 -4414.93 0.690371 -52.3042 0.173658 -3962.93 ENERGY: 3419 2601.0963 3613.8218 5542.2011 9.2684 -91163.9022 2400.1617 0.0000 0.0000 0.0000 -76997.3529 0.0000 -76997.3529 -76997.3529 0.0000 -4270.5080 -4262.1396 329585.6008 -4270.5080 -4262.1396 LINE MINIMIZER BRACKET: DX 2.65759e-06 0.000819897 DU -0.0015472 1.15078 DUDX 16.9686 26.407 2950.43 PRESSURE: 3420 -4415.95 -68.0063 -49.6204 -68.0063 -4424.84 0.989261 -49.6204 0.989261 -3970.82 GPRESSURE: 3420 -4408.57 -68.5151 -51.4857 -67.8609 -4414.93 0.680545 -52.3037 0.162297 -3962.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2601.1038 3613.8289 5542.2009 9.2686 -91163.9264 2400.1696 0.0000 0.0000 0.0000 -76997.3545 0.0000 -76997.3545 -76997.3545 0.0000 -4270.5370 -4262.1422 329585.6008 -4270.5370 -4262.1422 LINE MINIMIZER REDUCING GRADIENT FROM 4389.82 TO 4.38982 PRESSURE: 3421 -4418.21 -70.4357 -49.9664 -70.4357 -4429.01 1.83245 -49.9664 1.83245 -3973.62 GPRESSURE: 3421 -4405.13 -70.4457 -52.0412 -69.3604 -4414.42 2.33656 -52.432 1.74804 -3961.85 ENERGY: 3421 2602.1938 3615.4167 5542.1395 9.3178 -91169.4867 2401.4670 0.0000 0.0000 0.0000 -76998.9519 0.0000 -76998.9519 -76998.9519 0.0000 -4273.6139 -4260.4624 329585.6008 -4273.6139 -4260.4624 PRESSURE: 3422 -4421.23 -72.8914 -50.328 -72.8914 -4433.91 2.76199 -50.328 2.76199 -3977.07 GPRESSURE: 3422 -4401.63 -72.4182 -52.6579 -70.9038 -4413.87 4.0927 -52.6205 3.41686 -3960.68 ENERGY: 3422 2603.9845 3617.1909 5542.0890 9.3766 -91174.9331 2402.8340 0.0000 0.0000 0.0000 -76999.4581 0.0000 -76999.4581 -76999.4581 0.0000 -4277.4046 -4258.7260 329585.6008 -4277.4046 -4258.7260 PRESSURE: 3423 -4430.2 -77.7551 -50.9213 -77.7551 -4446.27 4.49962 -50.9213 4.49962 -3986.69 GPRESSURE: 3423 -4395.13 -76.3873 -53.8832 -73.9764 -4413 7.48345 -52.9648 6.62883 -3958.87 ENERGY: 3423 2609.6785 3621.2984 5542.0208 9.5231 -91185.9909 2405.7832 0.0000 0.0000 0.0000 -76997.6869 0.0000 -76997.6869 -76997.6869 0.0000 -4287.7185 -4255.6653 329585.6008 -4287.7185 -4255.6653 LINE MINIMIZER BRACKET: DX 0.000450473 0.000900945 DU -0.506214 1.77125 DUDX -2256.22 -114.561 4201.41 PRESSURE: 3424 -4421.96 -73.3949 -50.3911 -73.3949 -4434.98 2.91196 -50.3911 2.91196 -3977.9 GPRESSURE: 3424 -4400.96 -72.8295 -52.7776 -71.2268 -4413.75 4.4094 -52.6526 3.71457 -3960.5 ENERGY: 3424 2604.4269 3617.5681 5542.0802 9.3895 -91176.0367 2403.1160 0.0000 0.0000 0.0000 -76999.4561 0.0000 -76999.4561 -76999.4561 0.0000 -4278.2811 -4258.4046 329585.6008 -4278.2811 -4258.4046 LINE MINIMIZER BRACKET: DX 0.000450473 9.00945e-05 DU -0.506214 0.00206238 DUDX -2256.22 -114.561 314.964 PRESSURE: 3425 -4421.54 -73.0962 -50.3533 -73.0962 -4434.36 2.81809 -50.3533 2.81809 -3977.4 GPRESSURE: 3425 -4401.36 -72.5846 -52.7066 -71.0342 -4413.82 4.21886 -52.6322 3.53464 -3960.59 ENERGY: 3425 2604.1654 3617.3472 5542.0853 9.3819 -91175.3915 2402.9512 0.0000 0.0000 0.0000 -76999.4606 0.0000 -76999.4606 -76999.4606 0.0000 -4277.7641 -4258.5903 329585.6008 -4277.7641 -4258.5903 LINE MINIMIZER BRACKET: DX 3.75451e-05 5.25494e-05 DU -0.00240907 0.00447145 DUDX -114.561 64.3282 314.964 PRESSURE: 3426 -4421.45 -73.0433 -50.3558 -73.0433 -4434.24 2.80773 -50.3558 2.80773 -3977.31 GPRESSURE: 3426 -4401.42 -72.5413 -52.7035 -71.0003 -4413.82 4.19029 -52.638 3.50944 -3960.61 ENERGY: 3426 2604.1197 3617.3080 5542.0862 9.3805 -91175.2719 2402.9218 0.0000 0.0000 0.0000 -76999.4557 0.0000 -76999.4557 -76999.4557 0.0000 -4277.6677 -4258.6177 329585.6008 -4277.6677 -4258.6177 LINE MINIMIZER BRACKET: DX 9.39822e-06 5.25494e-05 DU -0.00489173 0.00447145 DUDX 19.5756 64.3282 314.964 PRESSURE: 3427 -4421.54 -73.0962 -50.3533 -73.0962 -4434.36 2.81808 -50.3533 2.81808 -3977.4 GPRESSURE: 3427 -4401.36 -72.5846 -52.7066 -71.0341 -4413.82 4.21887 -52.6322 3.53464 -3960.59 ENERGY: 3427 2604.1654 3617.3472 5542.0853 9.3819 -91175.3915 2402.9512 0.0000 0.0000 0.0000 -76999.4605 0.0000 -76999.4605 -76999.4605 0.0000 -4277.7641 -4258.5903 329585.6008 -4277.7641 -4258.5903 LINE MINIMIZER REDUCING GRADIENT FROM 4092.1 TO 4.0921 PRESSURE: 3428 -4419.21 -73.7179 -50.2139 -73.7179 -4428.45 1.12911 -50.2139 1.12911 -3970.81 GPRESSURE: 3428 -4403.63 -72.3954 -52.0902 -71.0652 -4412.93 3.3641 -51.6138 2.78552 -3959.36 ENERGY: 3428 2603.0324 3618.2348 5541.9970 9.4304 -91177.5352 2403.8119 0.0000 0.0000 0.0000 -77001.0288 0.0000 -77001.0288 -77001.0288 0.0000 -4272.8213 -4258.6407 329585.6008 -4272.8213 -4258.6407 PRESSURE: 3429 -4417.73 -74.2751 -50.0015 -74.2751 -4423.22 -0.447681 -50.0015 -0.447681 -3964.94 GPRESSURE: 3429 -4405.99 -72.1572 -51.4161 -71.0478 -4411.99 2.62417 -50.5389 2.1529 -3958.17 ENERGY: 3429 2602.4056 3619.2865 5541.9187 9.4877 -91179.6589 2404.7414 0.0000 0.0000 0.0000 -77001.8189 0.0000 -77001.8189 -77001.8189 0.0000 -4268.6281 -4258.7172 329585.6008 -4268.6281 -4258.7172 PRESSURE: 3430 -4417.19 -75.5676 -49.6837 -75.5676 -4415.25 -3.81465 -49.6837 -3.81465 -3955.44 GPRESSURE: 3430 -4410.86 -71.91 -50.2476 -71.2276 -4410.43 0.949225 -48.5674 0.660015 -3955.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2602.6755 3621.8824 5541.7922 9.6287 -91183.9655 2406.8123 0.0000 0.0000 0.0000 -77001.1746 0.0000 -77001.1746 -77001.1746 0.0000 -4262.6253 -4259.0787 329585.6008 -4262.6253 -4259.0787 LINE MINIMIZER BRACKET: DX 0.000462579 0.000925158 DU -0.790172 0.644363 DUDX -2478.18 -860.482 2395.08 PRESSURE: 3431 -4417.32 -74.6226 -49.9082 -74.6226 -4420.75 -1.37628 -49.9082 -1.37628 -3962.03 GPRESSURE: 3431 -4407.38 -72.0774 -51.0797 -71.0859 -4411.58 2.15955 -49.9804 1.74456 -3957.54 ENERGY: 3431 2602.2767 3619.9382 5541.8798 9.5231 -91180.8815 2405.2851 0.0000 0.0000 0.0000 -77001.9785 0.0000 -77001.9785 -77001.9785 0.0000 -4266.6992 -4258.8354 329585.6008 -4266.6992 -4258.8354 LINE MINIMIZER BRACKET: DX 0.000255651 0.000669507 DU -0.159581 0.803944 DUDX -860.482 35.8689 2395.08 PRESSURE: 3432 -4417.35 -74.5872 -49.9252 -74.5872 -4420.98 -1.2989 -49.9252 -1.2989 -3962.32 GPRESSURE: 3432 -4407.24 -72.0847 -51.1225 -71.0807 -4411.62 2.19127 -50.0433 1.77112 -3957.61 ENERGY: 3432 2602.2827 3619.8708 5541.8835 9.5195 -91180.7608 2405.2298 0.0000 0.0000 0.0000 -77001.9745 0.0000 -77001.9745 -77001.9745 0.0000 -4266.8833 -4258.8250 329585.6008 -4266.8833 -4258.8250 LINE MINIMIZER BRACKET: DX 2.55651e-05 0.000669507 DU -0.00395887 0.803944 DUDX -53.9096 35.8689 2395.08 PRESSURE: 3433 -4417.33 -74.6227 -49.9101 -74.6227 -4420.77 -1.37153 -49.9101 -1.37153 -3962.07 GPRESSURE: 3433 -4407.37 -72.0817 -51.084 -71.0894 -4411.59 2.1595 -49.9867 1.7444 -3957.56 ENERGY: 3433 2602.2773 3619.9314 5541.8802 9.5228 -91180.8738 2405.2796 0.0000 0.0000 0.0000 -77001.9826 0.0000 -77001.9826 -77001.9826 0.0000 -4266.7226 -4258.8396 329585.6008 -4266.7226 -4258.8396 LINE MINIMIZER BRACKET: DX 2.30086e-05 2.55651e-06 DU -0.0080212 0.00406233 DUDX -53.9096 26.8391 35.8689 PRESSURE: 3434 -4417.33 -74.6199 -49.9109 -74.6199 -4420.79 -1.36347 -49.9109 -1.36347 -3962.09 GPRESSURE: 3434 -4407.36 -72.0826 -51.0869 -71.0893 -4411.59 2.16349 -49.9914 1.74786 -3957.56 ENERGY: 3434 2602.2778 3619.9253 5541.8805 9.5224 -91180.8633 2405.2746 0.0000 0.0000 0.0000 -77001.9827 0.0000 -77001.9827 -77001.9827 0.0000 -4266.7395 -4258.8389 329585.6008 -4266.7395 -4258.8389 LINE MINIMIZER BRACKET: DX 2.07077e-05 2.30086e-06 DU -0.00810604 8.48407e-05 DUDX -53.9096 18.76 26.8391 PRESSURE: 3435 -4417.34 -74.6184 -49.9116 -74.6184 -4420.81 -1.36183 -49.9116 -1.36183 -3962.11 GPRESSURE: 3435 -4407.35 -72.0844 -51.0897 -71.0901 -4411.59 2.16155 -49.996 1.74531 -3957.56 ENERGY: 3435 2602.2782 3619.9199 5541.8808 9.5221 -91180.8499 2405.2701 0.0000 0.0000 0.0000 -77001.9788 0.0000 -77001.9788 -77001.9788 0.0000 -4266.7501 -4258.8339 329585.6008 -4266.7501 -4258.8339 LINE MINIMIZER BRACKET: DX 2.07077e-06 2.30086e-06 DU -0.00390369 8.48407e-05 DUDX 11.477 18.76 26.8391 PRESSURE: 3436 -4417.33 -74.6199 -49.9109 -74.6199 -4420.79 -1.36347 -49.9109 -1.36347 -3962.09 GPRESSURE: 3436 -4407.36 -72.0826 -51.0869 -71.0893 -4411.59 2.1635 -49.9913 1.74786 -3957.56 ENERGY: 3436 2602.2778 3619.9253 5541.8805 9.5224 -91180.8633 2405.2746 0.0000 0.0000 0.0000 -77001.9827 0.0000 -77001.9827 -77001.9827 0.0000 -4266.7395 -4258.8389 329585.6008 -4266.7395 -4258.8389 LINE MINIMIZER REDUCING GRADIENT FROM 4090.22 TO 4.09022 PRESSURE: 3437 -4405.8 -74.8603 -49.2889 -74.8603 -4410.18 -0.556403 -49.2889 -0.556403 -3950.47 GPRESSURE: 3437 -4404.92 -73.0036 -50.3335 -72.4077 -4410.18 2.09152 -49.2583 1.38004 -3953.45 ENERGY: 3437 2599.9513 3620.0585 5541.8001 9.4921 -91180.5420 2405.7993 0.0000 0.0000 0.0000 -77003.4406 0.0000 -77003.4406 -77003.4406 0.0000 -4255.4817 -4256.1830 329585.6008 -4255.4817 -4256.1830 PRESSURE: 3438 -4395.18 -75.0786 -48.666 -75.0786 -4400.41 0.278807 -48.666 0.278807 -3939.77 GPRESSURE: 3438 -4402.64 -73.9223 -49.6011 -73.7219 -4408.89 2.0561 -48.5363 1.04816 -3949.58 ENERGY: 3438 2598.1895 3620.3618 5541.7287 9.4704 -91180.3265 2406.3933 0.0000 0.0000 0.0000 -77004.1829 0.0000 -77004.1829 -77004.1829 0.0000 -4245.1184 -4253.7054 329585.6008 -4245.1184 -4253.7054 PRESSURE: 3439 -4376.3 -75.4787 -47.3658 -75.4787 -4383.01 1.83052 -47.3658 1.83052 -3920.51 GPRESSURE: 3439 -4398.2 -75.7814 -48.1337 -76.3502 -4406.34 1.88779 -47.0956 0.267563 -3941.92 ENERGY: 3439 2596.3573 3621.4796 5541.6131 9.4523 -91179.8179 2407.7943 0.0000 0.0000 0.0000 -77003.1215 0.0000 -77003.1215 -77003.1215 0.0000 -4226.6074 -4248.8172 329585.6008 -4226.6074 -4248.8172 LINE MINIMIZER BRACKET: DX 0.000461747 0.000923494 DU -0.742299 1.06145 DUDX -2329.55 -568.315 2965.79 PRESSURE: 3440 -4391.82 -75.1394 -48.439 -75.1394 -4397.29 0.540136 -48.439 0.540136 -3936.36 GPRESSURE: 3440 -4401.88 -74.2191 -49.3389 -74.1503 -4408.43 2.02818 -48.2813 0.920384 -3948.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2597.7307 3620.4996 5541.7070 9.4650 -91180.2264 2406.6053 0.0000 0.0000 0.0000 -77004.2186 0.0000 -77004.2186 -77004.2186 0.0000 -4241.8251 -4252.8646 329585.6008 -4241.8251 -4252.8646 LINE MINIMIZER BRACKET: DX 0.000152773 0.000770721 DU -0.0357411 1.09719 DUDX -568.315 15.2513 2965.79 PRESSURE: 3441 -4392.18 -75.1312 -48.4682 -75.1312 -4397.62 0.517666 -48.4682 0.517666 -3936.7 GPRESSURE: 3441 -4401.99 -74.1869 -49.371 -74.1052 -4408.49 2.03501 -48.3133 0.937098 -3948.41 ENERGY: 3441 2597.7738 3620.4850 5541.7092 9.4655 -91180.2488 2406.5837 0.0000 0.0000 0.0000 -77004.2316 0.0000 -77004.2316 -77004.2316 0.0000 -4242.1652 -4252.9634 329585.6008 -4242.1652 -4252.9634 LINE MINIMIZER BRACKET: DX 0.000137496 1.52773e-05 DU -0.0486578 0.0129168 DUDX -568.315 -43.123 15.2513 PRESSURE: 3442 -4392.14 -75.1325 -48.4647 -75.1325 -4397.59 0.520786 -48.4647 0.520786 -3936.66 GPRESSURE: 3442 -4401.98 -74.1903 -49.3671 -74.11 -4408.49 2.03525 -48.3094 0.936559 -3948.4 ENERGY: 3442 2597.7695 3620.4865 5541.7090 9.4655 -91180.2468 2406.5859 0.0000 0.0000 0.0000 -77004.2305 0.0000 -77004.2305 -77004.2305 0.0000 -4242.1314 -4252.9537 329585.6008 -4242.1314 -4252.9537 LINE MINIMIZER BRACKET: DX 0.000137496 1.52773e-06 DU -0.0486578 0.00106138 DUDX -568.315 -43.123 -37.2997 PRESSURE: 3443 -4392.18 -75.1312 -48.4682 -75.1312 -4397.62 0.517666 -48.4682 0.517666 -3936.7 GPRESSURE: 3443 -4401.99 -74.1869 -49.371 -74.1052 -4408.49 2.03501 -48.3133 0.937102 -3948.41 ENERGY: 3443 2597.7738 3620.4850 5541.7092 9.4655 -91180.2488 2406.5837 0.0000 0.0000 0.0000 -77004.2316 0.0000 -77004.2316 -77004.2316 0.0000 -4242.1652 -4252.9634 329585.6008 -4242.1652 -4252.9634 LINE MINIMIZER REDUCING GRADIENT FROM 3868.46 TO 3.86846 PRESSURE: 3444 -4389.07 -73.414 -48.1829 -73.414 -4392.85 2.65851 -48.1829 2.65851 -3937.5 GPRESSURE: 3444 -4399.44 -73.5013 -49.5463 -73.3707 -4404.07 3.53367 -48.4411 2.06645 -3946.7 ENERGY: 3444 2597.5194 3620.7620 5541.6806 9.3782 -91182.2224 2407.2108 0.0000 0.0000 0.0000 -77005.6712 0.0000 -77005.6712 -77005.6712 0.0000 -4239.8067 -4250.0699 329585.6008 -4239.8067 -4250.0699 PRESSURE: 3445 -4386.65 -71.7124 -47.8866 -71.7124 -4388.76 4.88995 -47.8866 4.88995 -3938.83 GPRESSURE: 3445 -4396.89 -72.8428 -49.7268 -72.6666 -4399.67 5.1306 -48.5753 3.29385 -3944.89 ENERGY: 3445 2597.8803 3621.2071 5541.6637 9.3058 -91184.1159 2407.9059 0.0000 0.0000 0.0000 -77006.1531 0.0000 -77006.1531 -77006.1531 0.0000 -4238.0814 -4247.1493 329585.6008 -4238.0814 -4247.1493 PRESSURE: 3446 -4384.17 -68.236 -47.1788 -68.236 -4382.75 9.37555 -47.1788 9.37555 -3943.9 GPRESSURE: 3446 -4392.05 -71.4842 -50.0211 -71.2032 -4391.05 8.38341 -48.7714 5.78612 -3941.75 ENERGY: 3446 2600.4480 3622.6017 5541.6649 9.2057 -91188.0132 2409.5046 0.0000 0.0000 0.0000 -77004.5883 0.0000 -77004.5883 -77004.5883 0.0000 -4236.9394 -4241.6163 329585.6008 -4236.9394 -4241.6163 LINE MINIMIZER BRACKET: DX 0.00047501 0.00095002 DU -0.481851 1.56477 DUDX -2039.84 -209.143 3463.87 PRESSURE: 3447 -4386.26 -71.3758 -47.8217 -71.3758 -4388.03 5.35181 -47.8217 5.35181 -3939.18 GPRESSURE: 3447 -4396.39 -72.7174 -49.7577 -72.5288 -4398.8 5.46583 -48.5969 3.55388 -3944.53 ENERGY: 3447 2598.0263 3621.3163 5541.6617 9.2931 -91184.4954 2408.0532 0.0000 0.0000 0.0000 -77006.1448 0.0000 -77006.1448 -77006.1448 0.0000 -4237.8246 -4246.5731 329585.6008 -4237.8246 -4246.5731 LINE MINIMIZER BRACKET: DX 0.00047501 9.5002e-05 DU -0.481851 0.00827831 DUDX -2039.84 -209.143 157.455 PRESSURE: 3448 -4386.51 -71.5844 -47.8658 -71.5844 -4388.5 5.06236 -47.8658 5.06236 -3938.93 GPRESSURE: 3448 -4396.71 -72.7895 -49.7401 -72.6087 -4399.36 5.25804 -48.5842 3.39539 -3944.74 ENERGY: 3448 2597.9291 3621.2449 5541.6630 9.3013 -91184.2410 2407.9575 0.0000 0.0000 0.0000 -77006.1453 0.0000 -77006.1453 -77006.1453 0.0000 -4237.9771 -4246.9357 329585.6008 -4237.9771 -4246.9357 LINE MINIMIZER BRACKET: DX 0.00047501 3.35306e-05 DU -0.481851 0.00775462 DUDX -2039.84 -209.143 -79.7237 PRESSURE: 3449 -4386.65 -71.7124 -47.8866 -71.7124 -4388.76 4.88995 -47.8866 4.88995 -3938.83 GPRESSURE: 3449 -4396.89 -72.8428 -49.7268 -72.6666 -4399.67 5.1306 -48.5753 3.29385 -3944.89 ENERGY: 3449 2597.8803 3621.2071 5541.6637 9.3058 -91184.1159 2407.9059 0.0000 0.0000 0.0000 -77006.1531 0.0000 -77006.1531 -77006.1531 0.0000 -4238.0814 -4247.1493 329585.6008 -4238.0814 -4247.1493 LINE MINIMIZER REDUCING GRADIENT FROM 3864.22 TO 3.86422 PRESSURE: 3450 -4395.25 -70.3752 -46.7246 -70.3752 -4394.28 3.76424 -46.7246 3.76424 -3941.9 GPRESSURE: 3450 -4399.19 -71.5854 -48.8951 -71.6694 -4398.89 4.50823 -47.8651 2.85577 -3942.63 TIMING: 3450 CPU: 498.223, 0.142777/step Wall: 498.223, 0.142777/step, 0.0218132 hours remaining, 2578.210938 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 2599.5883 3621.2750 5541.6477 9.2306 -91188.0640 2408.6748 0.0000 0.0000 0.0000 -77007.6476 0.0000 -77007.6476 -77007.6476 0.0000 -4243.8098 -4246.9023 329585.6008 -4243.8098 -4246.9023 PRESSURE: 3451 -4404.52 -69.0415 -45.5691 -69.0415 -4400.36 2.60012 -45.5691 2.60012 -3945.72 GPRESSURE: 3451 -4401.49 -70.3351 -48.0751 -70.675 -4398.04 3.85024 -47.1763 2.37905 -3940.51 ENERGY: 3451 2601.7651 3621.5158 5541.6438 9.1706 -91191.9951 2409.5135 0.0000 0.0000 0.0000 -77008.3864 0.0000 -77008.3864 -77008.3864 0.0000 -4250.2001 -4246.6779 329585.6008 -4250.2001 -4246.6779 PRESSURE: 3452 -4425.32 -66.4079 -43.2668 -66.4079 -4414.88 0.230411 -43.2668 0.230411 -3955.34 GPRESSURE: 3452 -4406.34 -67.8824 -46.4734 -68.7238 -4396.79 2.49634 -45.8396 1.37656 -3936.41 ENERGY: 3452 2607.5293 3622.5157 5541.6718 9.0961 -91199.9906 2411.4046 0.0000 0.0000 0.0000 -77007.7732 0.0000 -77007.7732 -77007.7732 0.0000 -4265.1791 -4246.5117 329585.6008 -4265.1791 -4246.5117 LINE MINIMIZER BRACKET: DX 0.000481375 0.000962749 DU -0.73874 0.613146 DUDX -2350.6 -833.739 2215.76 PRESSURE: 3453 -4410.14 -68.2965 -44.9264 -68.2965 -4404.22 1.95221 -44.9264 1.95221 -3948.24 GPRESSURE: 3453 -4402.86 -69.6388 -47.6303 -70.1252 -4397.68 3.49205 -46.8019 2.12212 -3939.39 ENERGY: 3453 2603.2078 3621.7290 5541.6468 9.1433 -91194.2874 2410.0204 0.0000 0.0000 0.0000 -77008.5401 0.0000 -77008.5401 -77008.5401 0.0000 -4254.2001 -4246.6438 329585.6008 -4254.2001 -4246.6438 LINE MINIMIZER BRACKET: DX 0.000272908 0.000689841 DU -0.153722 0.766867 DUDX -833.739 28.0063 2215.76 PRESSURE: 3454 -4409.59 -68.3707 -45.0027 -68.3707 -4403.83 2.01342 -45.0027 2.01342 -3947.96 GPRESSURE: 3454 -4402.75 -69.7092 -47.6867 -70.1804 -4397.72 3.52404 -46.8511 2.14457 -3939.49 ENERGY: 3454 2603.0567 3621.7052 5541.6463 9.1458 -91194.0627 2409.9687 0.0000 0.0000 0.0000 -77008.5400 0.0000 -77008.5400 -77008.5400 0.0000 -4253.7956 -4246.6518 329585.6008 -4253.7956 -4246.6518 LINE MINIMIZER BRACKET: DX 2.72908e-05 0.000689841 DU -0.000110274 0.766867 DUDX -58.2084 28.0063 2215.76 PRESSURE: 3455 -4409.91 -68.3289 -44.9581 -68.3289 -4404.06 1.9759 -44.9581 1.9759 -3948.13 GPRESSURE: 3455 -4402.82 -69.6693 -47.6528 -70.1492 -4397.71 3.5031 -46.8222 2.1285 -3939.44 ENERGY: 3455 2603.1416 3621.7186 5541.6466 9.1444 -91194.1969 2409.9978 0.0000 0.0000 0.0000 -77008.5480 0.0000 -77008.5480 -77008.5480 0.0000 -4254.0321 -4246.6564 329585.6008 -4254.0321 -4246.6564 LINE MINIMIZER BRACKET: DX 1.53659e-05 1.19249e-05 DU -0.0080508 0.00794053 DUDX -58.2084 -9.70467 28.0063 PRESSURE: 3456 -4409.93 -68.3302 -44.9542 -68.3302 -4404.07 1.97302 -44.9542 1.97302 -3948.13 GPRESSURE: 3456 -4402.82 -69.6706 -47.6498 -70.1513 -4397.7 3.5015 -46.8194 2.12748 -3939.43 ENERGY: 3456 2603.1482 3621.7196 5541.6466 9.1443 -91194.2030 2410.0000 0.0000 0.0000 0.0000 -77008.5442 0.0000 -77008.5442 -77008.5442 0.0000 -4254.0455 -4246.6517 329585.6008 -4254.0455 -4246.6517 LINE MINIMIZER BRACKET: DX 1.53659e-05 1.19249e-06 DU -0.0080508 0.00376292 DUDX -58.2084 -9.70467 -5.9202 PRESSURE: 3457 -4409.91 -68.3289 -44.9581 -68.3289 -4404.06 1.9759 -44.9581 1.9759 -3948.13 GPRESSURE: 3457 -4402.82 -69.6693 -47.6528 -70.1492 -4397.71 3.5031 -46.8222 2.12849 -3939.44 ENERGY: 3457 2603.1416 3621.7186 5541.6466 9.1444 -91194.1969 2409.9978 0.0000 0.0000 0.0000 -77008.5480 0.0000 -77008.5480 -77008.5480 0.0000 -4254.0321 -4246.6564 329585.6008 -4254.0321 -4246.6564 LINE MINIMIZER REDUCING GRADIENT FROM 3991.1 TO 3.9911 PRESSURE: 3458 -4406.88 -70.7706 -44.9148 -70.7706 -4404.23 1.45294 -44.9148 1.45294 -3948.14 GPRESSURE: 3458 -4399.32 -72.0915 -46.798 -73.1572 -4397.67 2.71421 -46.6296 1.8475 -3940.11 ENERGY: 3458 2603.2108 3620.7171 5541.5833 9.1173 -91195.4023 2410.7888 0.0000 0.0000 0.0000 -77009.9849 0.0000 -77009.9849 -77009.9849 0.0000 -4253.0809 -4245.7020 329585.6008 -4253.0809 -4245.7020 PRESSURE: 3459 -4404.64 -73.3197 -44.8423 -73.3197 -4405.04 0.947581 -44.8423 0.947581 -3948.74 GPRESSURE: 3459 -4395.89 -74.6209 -45.9286 -76.2787 -4397.6 1.95569 -46.4245 1.59032 -3940.71 ENERGY: 3459 2603.8639 3619.8841 5541.5297 9.0969 -91196.5554 2411.6558 0.0000 0.0000 0.0000 -77010.5249 0.0000 -77010.5249 -77010.5249 0.0000 -4252.8060 -4244.7301 329585.6008 -4252.8060 -4244.7301 PRESSURE: 3460 -4402.62 -78.3614 -44.6823 -78.3614 -4408.97 0.000982773 -44.6823 0.000982773 -3952.62 GPRESSURE: 3460 -4389.32 -79.6497 -44.2252 -82.4774 -4397.71 0.51898 -46.0451 1.13478 -3942.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2606.9264 3618.7235 5541.4515 9.0760 -91199.0941 2413.6217 0.0000 0.0000 0.0000 -77009.2948 0.0000 -77009.2948 -77009.2948 0.0000 -4254.7394 -4243.2016 329585.6008 -4254.7394 -4243.2016 LINE MINIMIZER BRACKET: DX 0.000458633 0.000917266 DU -0.540036 1.2301 DUDX -2178.68 -362.52 3288.45 PRESSURE: 3461 -4404.3 -73.8663 -44.8062 -73.8663 -4405.33 0.86376 -44.8062 0.86376 -3949.06 GPRESSURE: 3461 -4395.2 -75.1612 -45.7249 -76.9479 -4397.61 1.81845 -46.3599 1.55844 -3940.94 ENERGY: 3461 2604.0783 3619.7286 5541.5195 9.0935 -91196.8463 2411.8501 0.0000 0.0000 0.0000 -77010.5762 0.0000 -77010.5762 -77010.5762 0.0000 -4252.8960 -4244.5832 329585.6008 -4252.8960 -4244.5832 LINE MINIMIZER BRACKET: DX 9.75971e-05 0.000819668 DU -0.0512629 1.28136 DUDX -362.52 24.5894 3288.45 PRESSURE: 3462 -4404.32 -73.8161 -44.8075 -73.8161 -4405.29 0.883853 -44.8075 0.883853 -3949.02 GPRESSURE: 3462 -4395.25 -75.1122 -45.7424 -76.8843 -4397.61 1.84342 -46.3641 1.57305 -3940.91 ENERGY: 3462 2604.0557 3619.7438 5541.5205 9.0938 -91196.8106 2411.8305 0.0000 0.0000 0.0000 -77010.5663 0.0000 -77010.5663 -77010.5663 0.0000 -4252.8778 -4244.5899 329585.6008 -4252.8778 -4244.5899 LINE MINIMIZER BRACKET: DX 9.75971e-06 0.000819668 DU -0.00993066 1.28136 DUDX -14.1731 24.5894 3288.45 PRESSURE: 3463 -4404.29 -73.8613 -44.8063 -73.8613 -4405.32 0.864545 -44.8063 0.864545 -3949.06 GPRESSURE: 3463 -4395.2 -75.1564 -45.7266 -76.9415 -4397.61 1.8198 -46.3602 1.5586 -3940.93 ENERGY: 3463 2604.0761 3619.7301 5541.5196 9.0935 -91196.8393 2411.8482 0.0000 0.0000 0.0000 -77010.5718 0.0000 -77010.5718 -77010.5718 0.0000 -4252.8901 -4244.5799 329585.6008 -4252.8901 -4244.5799 LINE MINIMIZER BRACKET: DX 9.75971e-07 0.000819668 DU -0.00438802 1.28136 DUDX 20.6919 24.5894 3288.45 PRESSURE: 3464 -4404.3 -73.8663 -44.8062 -73.8663 -4405.33 0.86376 -44.8062 0.86376 -3949.06 GPRESSURE: 3464 -4395.2 -75.1612 -45.7249 -76.9479 -4397.61 1.81846 -46.3599 1.55844 -3940.94 ENERGY: 3464 2604.0783 3619.7286 5541.5195 9.0935 -91196.8463 2411.8501 0.0000 0.0000 0.0000 -77010.5762 0.0000 -77010.5762 -77010.5762 0.0000 -4252.8960 -4244.5832 329585.6008 -4252.8960 -4244.5832 LINE MINIMIZER REDUCING GRADIENT FROM 4272.14 TO 4.27214 PRESSURE: 3465 -4399.92 -71.2539 -45.8554 -71.2539 -4401.44 0.792221 -45.8554 0.792221 -3951.46 GPRESSURE: 3465 -4395.32 -72.9069 -46.3253 -74.9615 -4397.76 1.34252 -47.1016 1.6538 -3946.13 ENERGY: 3465 2602.2152 3618.3314 5541.4150 9.0998 -91195.7205 2412.5663 0.0000 0.0000 0.0000 -77012.0928 0.0000 -77012.0928 -77012.0928 0.0000 -4250.9379 -4246.4005 329585.6008 -4250.9379 -4246.4005 PRESSURE: 3466 -4396.27 -68.5253 -46.8875 -68.5253 -4398.29 0.699877 -46.8875 0.699877 -3954.71 GPRESSURE: 3466 -4395.41 -70.5406 -46.902 -72.8645 -4397.9 0.854908 -47.8284 1.73167 -3951.46 ENERGY: 3466 2600.8841 3617.0983 5541.3207 9.1188 -91194.5937 2413.3652 0.0000 0.0000 0.0000 -77012.8066 0.0000 -77012.8066 -77012.8066 0.0000 -4249.7569 -4248.2564 329585.6008 -4249.7569 -4248.2564 PRESSURE: 3467 -4391.55 -63.1346 -49.0067 -63.1346 -4394.42 0.539121 -49.0067 0.539121 -3963.43 GPRESSURE: 3467 -4395.81 -65.8788 -48.1254 -68.7299 -4398.42 -0.0774371 -49.3474 1.90455 -3962.19 ENERGY: 3467 2599.8202 3615.1243 5541.1634 9.1951 -91192.4026 2415.2162 0.0000 0.0000 0.0000 -77011.8833 0.0000 -77011.8833 -77011.8833 0.0000 -4249.7996 -4252.1431 329585.6008 -4249.7996 -4252.1431 LINE MINIMIZER BRACKET: DX 0.000439301 0.000878602 DU -0.713723 0.923214 DUDX -2482.88 -689.632 2914.55 PRESSURE: 3468 -4395.13 -67.4403 -47.3231 -67.4403 -4397.32 0.680933 -47.3231 0.680933 -3956.23 GPRESSURE: 3468 -4395.53 -69.5994 -47.1599 -72.0249 -4398.04 0.679597 -48.146 1.78176 -3953.6 ENERGY: 3468 2600.5039 3616.6550 5541.2863 9.1299 -91194.1927 2413.7049 0.0000 0.0000 0.0000 -77012.9126 0.0000 -77012.9126 -77012.9126 0.0000 -4249.5573 -4249.0548 329585.6008 -4249.5573 -4249.0548 LINE MINIMIZER BRACKET: DX 0.000174072 0.00070453 DU -0.106094 1.02931 DUDX -689.632 22.2253 2914.55 PRESSURE: 3469 -4395.23 -67.553 -47.2836 -67.553 -4397.41 0.682515 -47.2836 0.682515 -3956.07 GPRESSURE: 3469 -4395.5 -69.6968 -47.1378 -72.1135 -4398.03 0.695998 -48.1191 1.77638 -3953.38 ENERGY: 3469 2600.5382 3616.6982 5541.2896 9.1287 -91194.2303 2413.6704 0.0000 0.0000 0.0000 -77012.9052 0.0000 -77012.9052 -77012.9052 0.0000 -4249.5689 -4248.9717 329585.6008 -4249.5689 -4248.9717 LINE MINIMIZER BRACKET: DX 1.74072e-05 0.00070453 DU -0.00742288 1.02931 DUDX -48.9231 22.2253 2914.55 PRESSURE: 3470 -4395.13 -67.4534 -47.3215 -67.4534 -4397.33 0.681518 -47.3215 0.681518 -3956.21 GPRESSURE: 3470 -4395.52 -69.6111 -47.1602 -72.0357 -4398.04 0.681638 -48.1459 1.78167 -3953.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2600.5073 3616.6593 5541.2866 9.1298 -91194.1975 2413.7015 0.0000 0.0000 0.0000 -77012.9130 0.0000 -77012.9130 -77012.9130 0.0000 -4249.5597 -4249.0478 329585.6008 -4249.5597 -4249.0478 LINE MINIMIZER BRACKET: DX 1.56665e-05 1.74072e-06 DU -0.00778308 0.000360196 DUDX -48.9231 15.0952 22.2253 PRESSURE: 3471 -4395.14 -67.4636 -47.3167 -67.4636 -4397.34 0.682185 -47.3167 0.682185 -3956.2 GPRESSURE: 3471 -4395.52 -69.62 -47.157 -72.0435 -4398.04 0.683797 -48.1423 1.78167 -3953.56 ENERGY: 3471 2600.5104 3616.6632 5541.2869 9.1297 -91194.2009 2413.6984 0.0000 0.0000 0.0000 -77012.9124 0.0000 -77012.9124 -77012.9124 0.0000 -4249.5608 -4249.0404 329585.6008 -4249.5608 -4249.0404 LINE MINIMIZER BRACKET: DX 1.56665e-06 1.74072e-06 DU -0.000583952 0.000360196 DUDX 8.68166 15.0952 22.2253 PRESSURE: 3472 -4395.13 -67.4534 -47.3215 -67.4534 -4397.33 0.681518 -47.3215 0.681518 -3956.21 GPRESSURE: 3472 -4395.52 -69.6111 -47.1602 -72.0357 -4398.04 0.681638 -48.1459 1.78167 -3953.58 ENERGY: 3472 2600.5073 3616.6593 5541.2866 9.1298 -91194.1975 2413.7015 0.0000 0.0000 0.0000 -77012.9130 0.0000 -77012.9130 -77012.9130 0.0000 -4249.5597 -4249.0478 329585.6008 -4249.5597 -4249.0478 LINE MINIMIZER REDUCING GRADIENT FROM 4198.13 TO 4.19813 PRESSURE: 3473 -4395.78 -67.3462 -45.9723 -67.3462 -4399.85 -0.0304337 -45.9723 -0.0304337 -3952.94 GPRESSURE: 3473 -4395.27 -69.2779 -46.8325 -72.0079 -4399.41 0.807818 -46.9598 1.96444 -3949.84 ENERGY: 3473 2600.2285 3615.6113 5541.1938 9.1862 -91194.9419 2414.3592 0.0000 0.0000 0.0000 -77014.3629 0.0000 -77014.3629 -77014.3629 0.0000 -4249.5194 -4248.1748 329585.6008 -4249.5194 -4248.1748 PRESSURE: 3474 -4397.11 -67.3133 -44.662 -67.3133 -4403.14 -0.773838 -44.662 -0.773838 -3950.43 GPRESSURE: 3474 -4394.95 -69.0144 -46.5547 -72.0525 -4400.84 0.912931 -45.8296 2.12372 -3946.17 ENERGY: 3474 2600.4995 3614.7444 5541.1138 9.2571 -91195.6638 2415.0986 0.0000 0.0000 0.0000 -77014.9505 0.0000 -77014.9505 -77014.9505 0.0000 -4250.2251 -4247.3177 329585.6008 -4250.2251 -4247.3177 PRESSURE: 3475 -4402.31 -67.1074 -42.034 -67.1074 -4412.04 -2.24385 -42.034 -2.24385 -3947.73 GPRESSURE: 3475 -4394.62 -68.3576 -46.0377 -71.9892 -4403.84 1.16049 -43.5984 2.47645 -3938.99 ENERGY: 3475 2602.6925 3613.5536 5540.9924 9.4422 -91197.1753 2416.8274 0.0000 0.0000 0.0000 -77013.6673 0.0000 -77013.6673 -77013.6673 0.0000 -4254.0287 -4245.8166 329585.6008 -4254.0287 -4245.8166 LINE MINIMIZER BRACKET: DX 0.000441586 0.000883171 DU -0.587662 1.28326 DUDX -2327.93 -454.918 3308.16 PRESSURE: 3476 -4397.55 -67.2789 -44.346 -67.2789 -4404.02 -0.938515 -44.346 -0.938515 -3949.92 GPRESSURE: 3476 -4394.89 -68.9236 -46.4882 -72.0368 -4401.17 0.951603 -45.5585 2.17446 -3945.27 ENERGY: 3476 2600.6453 3614.5644 5541.0966 9.2761 -91195.8284 2415.2871 0.0000 0.0000 0.0000 -77014.9590 0.0000 -77014.9590 -77014.9590 0.0000 -4250.4985 -4247.1126 329585.6008 -4250.4985 -4247.1126 LINE MINIMIZER BRACKET: DX 0.000105289 0.000777882 DU -0.00847624 1.29174 DUDX -454.918 -7.63684 3308.16 PRESSURE: 3477 -4397.92 -67.2517 -44.1091 -67.2517 -4404.66 -1.07553 -44.1091 -1.07553 -3949.56 GPRESSURE: 3477 -4394.86 -68.8559 -46.4356 -72.0194 -4401.38 0.966058 -45.3544 2.19982 -3944.6 ENERGY: 3477 2600.7731 3614.4380 5541.0844 9.2907 -91195.9370 2415.4293 0.0000 0.0000 0.0000 -77014.9215 0.0000 -77014.9215 -77014.9215 0.0000 -4250.7133 -4246.9458 329585.6008 -4250.7133 -4246.9458 LINE MINIMIZER BRACKET: DX 0.000105289 7.77882e-05 DU -0.00847624 0.0375217 DUDX -454.918 -7.63684 322.783 PRESSURE: 3478 -4397.57 -67.2701 -44.3195 -67.2701 -4404.08 -0.951135 -44.3195 -0.951135 -3949.89 GPRESSURE: 3478 -4394.87 -68.9109 -46.4803 -72.0289 -4401.19 0.954231 -45.5355 2.17783 -3945.21 ENERGY: 3478 2600.6573 3614.5515 5541.0954 9.2775 -91195.8346 2415.3012 0.0000 0.0000 0.0000 -77014.9517 0.0000 -77014.9517 -77014.9517 0.0000 -4250.5134 -4247.0900 329585.6008 -4250.5134 -4247.0900 LINE MINIMIZER BRACKET: DX 0.000105289 7.77882e-06 DU -0.00847624 0.00727109 DUDX -454.918 -7.63684 25.4557 PRESSURE: 3479 -4397.55 -67.2791 -44.3438 -67.2791 -4404.03 -0.939317 -44.3438 -0.939317 -3949.92 GPRESSURE: 3479 -4394.89 -68.9233 -46.4876 -72.037 -4401.18 0.952283 -45.5565 2.17528 -3945.26 ENERGY: 3479 2600.6465 3614.5631 5541.0965 9.2762 -91195.8277 2415.2885 0.0000 0.0000 0.0000 -77014.9569 0.0000 -77014.9569 -77014.9569 0.0000 -4250.4984 -4247.1086 329585.6008 -4250.4984 -4247.1086 LINE MINIMIZER BRACKET: DX 0.000105289 7.77882e-07 DU -0.00847624 0.0020574 DUDX -454.918 -7.63684 -4.32617 PRESSURE: 3480 -4397.55 -67.2789 -44.346 -67.2789 -4404.02 -0.938515 -44.346 -0.938515 -3949.92 GPRESSURE: 3480 -4394.89 -68.9236 -46.4882 -72.0368 -4401.17 0.951601 -45.5585 2.17446 -3945.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2600.6453 3614.5644 5541.0966 9.2761 -91195.8284 2415.2871 0.0000 0.0000 0.0000 -77014.9590 0.0000 -77014.9590 -77014.9590 0.0000 -4250.4985 -4247.1126 329585.6008 -4250.4985 -4247.1126 LINE MINIMIZER REDUCING GRADIENT FROM 3297.97 TO 3.29797 PRESSURE: 3481 -4402.36 -69.1603 -44.15 -69.1603 -4407.84 -3.71711 -44.15 -3.71711 -3952.65 GPRESSURE: 3481 -4393.76 -69.7274 -46.1278 -73.6233 -4400.31 -1.11311 -45.0451 -0.410064 -3944.63 ENERGY: 3481 2602.4531 3614.8034 5541.0320 9.3505 -91199.4948 2415.6585 0.0000 0.0000 0.0000 -77016.1973 0.0000 -77016.1973 -77016.1973 0.0000 -4254.2855 -4246.2364 329585.6008 -4254.2855 -4246.2364 PRESSURE: 3482 -4407.81 -71.0562 -43.9088 -71.0562 -4412.29 -6.46441 -43.9088 -6.46441 -3956.08 GPRESSURE: 3482 -4392.67 -70.5602 -45.7334 -75.233 -4399.49 -3.14596 -44.4912 -2.97019 -3944.13 ENERGY: 3482 2604.8033 3615.1890 5540.9760 9.4333 -91203.1882 2416.0916 0.0000 0.0000 0.0000 -77016.6951 0.0000 -77016.6951 -77016.6951 0.0000 -4258.7251 -4245.4311 329585.6008 -4258.7251 -4245.4311 PRESSURE: 3483 -4420.67 -74.7778 -43.3452 -74.7778 -4423.13 -11.9316 -43.3452 -11.9316 -3964.82 GPRESSURE: 3483 -4390.7 -72.1623 -44.8997 -78.3881 -4398.09 -7.1965 -43.3685 -8.08031 -3943.29 ENERGY: 3483 2611.1316 3616.4008 5540.8894 9.6237 -91210.6406 2417.1461 0.0000 0.0000 0.0000 -77015.4489 0.0000 -77015.4489 -77015.4489 0.0000 -4269.5416 -4244.0265 329585.6008 -4269.5416 -4244.0265 LINE MINIMIZER BRACKET: DX 0.00049575 0.000991499 DU -0.497805 1.24613 DUDX -1770.61 -241.235 2828.48 PRESSURE: 3484 -4408.98 -71.4239 -43.862 -71.4239 -4413.22 -7.00457 -43.862 -7.00457 -3956.81 GPRESSURE: 3484 -4392.47 -70.7134 -45.6568 -75.5442 -4399.3 -3.54612 -44.3849 -3.47418 -3944 ENERGY: 3484 2605.3384 3615.2837 5540.9658 9.4508 -91203.9098 2416.1856 0.0000 0.0000 0.0000 -77016.6854 0.0000 -77016.6854 -77016.6854 0.0000 -4259.6674 -4245.2551 329585.6008 -4259.6674 -4245.2551 LINE MINIMIZER BRACKET: DX 0.00049575 9.91499e-05 DU -0.497805 0.009685 DUDX -1770.61 -241.235 64.9507 PRESSURE: 3485 -4408.23 -71.2076 -43.8949 -71.2076 -4412.63 -6.65973 -43.8949 -6.65973 -3956.32 GPRESSURE: 3485 -4392.61 -70.6357 -45.7079 -75.3638 -4399.44 -3.29048 -44.4561 -3.15251 -3944.07 ENERGY: 3485 2604.9913 3615.2220 5540.9723 9.4395 -91203.4481 2416.1248 0.0000 0.0000 0.0000 -77016.6982 0.0000 -77016.6982 -77016.6982 0.0000 -4259.0612 -4245.3717 329585.6008 -4259.0612 -4245.3717 LINE MINIMIZER BRACKET: DX 3.52867e-05 6.38632e-05 DU -0.00313226 0.0128173 DUDX -241.235 -132.273 64.9507 PRESSURE: 3486 -4408.4 -71.2462 -43.8905 -71.2462 -4412.77 -6.7224 -43.8905 -6.7224 -3956.43 GPRESSURE: 3486 -4392.6 -70.6466 -45.6991 -75.3947 -4399.43 -3.33466 -44.4444 -3.21034 -3944.07 ENERGY: 3486 2605.0595 3615.2341 5540.9710 9.4417 -91203.5547 2416.1368 0.0000 0.0000 0.0000 -77016.7116 0.0000 -77016.7116 -77016.7116 0.0000 -4259.1983 -4245.3661 329585.6008 -4259.1983 -4245.3661 LINE MINIMIZER BRACKET: DX 1.26848e-05 5.11784e-05 DU -0.0134309 0.0262482 DUDX -132.273 -93.0998 64.9507 PRESSURE: 3487 -4408.46 -71.2618 -43.8867 -71.2618 -4412.81 -6.75459 -43.8867 -6.75459 -3956.47 GPRESSURE: 3487 -4392.59 -70.6514 -45.6938 -75.4073 -4399.42 -3.36016 -44.4378 -3.24058 -3944.06 ENERGY: 3487 2605.0871 3615.2390 5540.9705 9.4426 -91203.5906 2416.1416 0.0000 0.0000 0.0000 -77016.7097 0.0000 -77016.7097 -77016.7097 0.0000 -4259.2453 -4245.3555 329585.6008 -4259.2453 -4245.3555 LINE MINIMIZER BRACKET: DX 1.26848e-05 5.11784e-06 DU -0.0134309 0.0018983 DUDX -132.273 -93.0998 -77.2852 PRESSURE: 3488 -4408.4 -71.2462 -43.8905 -71.2462 -4412.77 -6.7224 -43.8905 -6.7224 -3956.43 GPRESSURE: 3488 -4392.6 -70.6466 -45.699 -75.3947 -4399.43 -3.33466 -44.4444 -3.21034 -3944.07 ENERGY: 3488 2605.0595 3615.2341 5540.9710 9.4417 -91203.5547 2416.1368 0.0000 0.0000 0.0000 -77016.7116 0.0000 -77016.7116 -77016.7116 0.0000 -4259.1983 -4245.3661 329585.6008 -4259.1983 -4245.3661 LINE MINIMIZER REDUCING GRADIENT FROM 3678.32 TO 3.67832 PRESSURE: 3489 -4409.41 -69.75 -45.8423 -69.75 -4412.18 -6.99128 -45.8423 -6.99128 -3958.26 GPRESSURE: 3489 -4393.31 -68.5372 -46.5959 -73.7164 -4398.9 -3.93712 -46.111 -4.05841 -3945.48 ENERGY: 3489 2605.3804 3616.2128 5540.9193 9.4792 -91206.5060 2416.4066 0.0000 0.0000 0.0000 -77018.1077 0.0000 -77018.1077 -77018.1077 0.0000 -4259.9517 -4245.8968 329585.6008 -4259.9517 -4245.8968 PRESSURE: 3490 -4411.3 -68.3465 -47.8541 -68.3465 -4412.33 -7.24922 -47.8541 -7.24922 -3960.62 GPRESSURE: 3490 -4394.26 -66.5236 -47.5591 -72.1281 -4398.49 -4.52888 -47.8532 -4.90897 -3946.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2606.1401 3617.3307 5540.8758 9.5288 -91209.5042 2416.7424 0.0000 0.0000 0.0000 -77018.8864 0.0000 -77018.8864 -77018.8864 0.0000 -4261.4128 -4246.5239 329585.6008 -4261.4128 -4246.5239 PRESSURE: 3491 -4416.94 -65.4783 -51.7811 -65.4783 -4414.33 -7.63191 -51.7811 -7.63191 -3967.1 GPRESSURE: 3491 -4396.15 -62.4593 -49.4238 -68.8927 -4397.51 -5.61031 -51.2736 -6.51698 -3949.49 ENERGY: 3491 2608.9799 3619.9846 5540.8131 9.6647 -91215.3566 2417.6159 0.0000 0.0000 0.0000 -77018.2984 0.0000 -77018.2984 -77018.2984 0.0000 -4266.1215 -4247.7160 329585.6008 -4266.1215 -4247.7160 LINE MINIMIZER BRACKET: DX 0.000470727 0.000941454 DU -0.778739 0.58798 DUDX -2288.49 -894.771 1909.63 PRESSURE: 3492 -4412.69 -67.5056 -48.9421 -67.5056 -4412.64 -7.36517 -48.9421 -7.36517 -3962.26 GPRESSURE: 3492 -4394.81 -65.3318 -48.0358 -71.1748 -4398.18 -4.84776 -48.7848 -5.37938 -3947.59 ENERGY: 3492 2606.7931 3618.0543 5540.8540 9.5638 -91211.2264 2416.9714 0.0000 0.0000 0.0000 -77018.9899 0.0000 -77018.9899 -77018.9899 0.0000 -4262.5275 -4246.8587 329585.6008 -4262.5275 -4246.8587 LINE MINIMIZER BRACKET: DX 0.000277225 0.000664229 DU -0.103486 0.691466 DUDX -894.771 -71.6388 1909.63 PRESSURE: 3493 -4413.07 -67.3187 -49.2181 -67.3187 -4412.69 -7.37864 -49.2181 -7.37864 -3962.66 GPRESSURE: 3493 -4394.96 -65.0607 -48.1661 -70.9625 -4398.05 -4.9109 -49.0254 -5.47801 -3947.75 ENERGY: 3493 2606.9722 3618.2349 5540.8492 9.5728 -91211.6199 2417.0297 0.0000 0.0000 0.0000 -77018.9612 0.0000 -77018.9612 -77018.9612 0.0000 -4262.8056 -4246.9184 329585.6008 -4262.8056 -4246.9184 LINE MINIMIZER BRACKET: DX 0.000277225 6.64229e-05 DU -0.103486 0.0286904 DUDX -894.771 -71.6388 126.047 PRESSURE: 3494 -4412.73 -67.492 -48.9611 -67.492 -4412.65 -7.36709 -48.9611 -7.36709 -3962.3 GPRESSURE: 3494 -4394.82 -65.3097 -48.0399 -71.1585 -4398.17 -4.85513 -48.7998 -5.38977 -3947.61 ENERGY: 3494 2606.8106 3618.0723 5540.8535 9.5646 -91211.2677 2416.9771 0.0000 0.0000 0.0000 -77018.9896 0.0000 -77018.9896 -77018.9896 0.0000 -4262.5570 -4246.8669 329585.6008 -4262.5570 -4246.8669 LINE MINIMIZER BRACKET: DX 0.000277225 6.64229e-06 DU -0.103486 0.000311328 DUDX -894.771 -71.6388 -51.8453 PRESSURE: 3495 -4412.69 -67.5056 -48.9421 -67.5056 -4412.64 -7.36517 -48.9421 -7.36517 -3962.26 GPRESSURE: 3495 -4394.81 -65.3318 -48.0358 -71.1748 -4398.18 -4.84776 -48.7848 -5.37939 -3947.59 ENERGY: 3495 2606.7931 3618.0543 5540.8540 9.5638 -91211.2264 2416.9714 0.0000 0.0000 0.0000 -77018.9899 0.0000 -77018.9899 -77018.9899 0.0000 -4262.5275 -4246.8587 329585.6008 -4262.5275 -4246.8587 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4563.73 TO 4.56373 PRESSURE: 3496 -4290.56 -100.142 -24.3042 -100.142 -4322.41 19.028 -24.3042 19.028 -3814.41 GPRESSURE: 3496 -4360.88 -106.86 -35.9095 -106.892 -4379.72 18.4244 -35.0064 25.9706 -3867.87 ENERGY: 3496 2613.7568 3620.4080 5541.1092 8.7751 -91182.2002 2417.2863 0.0000 0.0000 0.0000 -76980.8648 0.0000 -76980.8648 -76980.8648 0.0000 -4142.4602 -4202.8245 329585.6008 -4142.4602 -4202.8245 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 38.1251 DUDX -4563.73 -4563.73 23195.4 PRESSURE: 3497 -4391.37 -72.7135 -45.0056 -72.7135 -4396.62 -3.02935 -45.0056 -3.02935 -3936.61 GPRESSURE: 3497 -4388.47 -71.9796 -46.1185 -76.8642 -4394.36 -1.06606 -46.6 -0.266497 -3933.59 ENERGY: 3497 2601.7552 3617.0397 5540.8432 9.3716 -91206.4281 2416.9160 0.0000 0.0000 0.0000 -77020.5025 0.0000 -77020.5025 -77020.5025 0.0000 -4241.5348 -4238.8073 329585.6008 -4241.5348 -4238.8073 LINE MINIMIZER BRACKET: DX 0.000673787 0.00342221 DU -1.51255 39.6377 DUDX -4563.73 2.64442 23195.4 LINE MINIMIZER REDUCING GRADIENT FROM 3075.65 TO 3.07565 PRESSURE: 3498 -4387.06 -69.4346 -45.249 -69.4346 -4389.69 -3.59718 -45.249 -3.59718 -3935.42 GPRESSURE: 3498 -4391.86 -69.8196 -46.6792 -74.1343 -4394.19 -2.47406 -47.2209 -0.400944 -3938.35 ENERGY: 3498 2598.8456 3617.6576 5540.8358 9.2411 -91205.2923 2416.8592 0.0000 0.0000 0.0000 -77021.8530 0.0000 -77021.8530 -77021.8530 0.0000 -4237.3910 -4241.4687 329585.6008 -4237.3910 -4241.4687 PRESSURE: 3499 -4382.96 -66.233 -45.5241 -66.233 -4382.96 -4.16855 -45.5241 -4.16855 -3934.41 GPRESSURE: 3499 -4395.33 -67.7405 -47.2797 -71.4843 -4394.1 -3.88048 -47.8826 -0.532626 -3943.18 ENERGY: 3499 2596.6107 3618.5085 5540.8395 9.1279 -91204.1596 2416.8291 0.0000 0.0000 0.0000 -77022.2439 0.0000 -77022.2439 -77022.2439 0.0000 -4233.4442 -4244.2043 329585.6008 -4233.4442 -4244.2043 PRESSURE: 3500 -4375.29 -59.839 -45.9852 -59.839 -4370.05 -5.25842 -45.9852 -5.25842 -3932.88 GPRESSURE: 3500 -4402.4 -63.6001 -48.4109 -66.2065 -4394.12 -6.63014 -49.1277 -0.727337 -3952.97 TIMING: 3500 CPU: 505.372, 0.142978/step Wall: 505.372, 0.142978/step, 0.0198581 hours remaining, 2578.363281 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 2594.1660 3620.9086 5540.8798 8.9539 -91201.8438 2416.8485 0.0000 0.0000 0.0000 -77020.0869 0.0000 -77020.0869 -77020.0869 0.0000 -4226.0722 -4249.8311 329585.6008 -4226.0722 -4249.8311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 0.000589033 0.00117807 DU -0.390887 2.15693 DUDX -1441.3 193.242 3462.94 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 -4383.42 -66.59 -45.4914 -66.59 -4383.71 -4.10279 -45.4914 -4.10279 -3934.52 GPRESSURE: 3501 -4394.94 -67.9707 -47.21 -71.7788 -4394.11 -3.72117 -47.8066 -0.516507 -3942.64 ENERGY: 3501 2596.8290 3618.4009 5540.8385 9.1398 -91204.2919 2416.8312 0.0000 0.0000 0.0000 -77022.2525 0.0000 -77022.2525 -77022.2525 0.0000 -4233.8849 -4243.8975 329585.6008 -4233.8849 -4243.8975 LINE MINIMIZER BRACKET: DX 0.000522611 6.64212e-05 DU -0.399532 0.00864493 DUDX -1441.3 8.90665 193.242 PRESSURE: 3502 -4383.76 -66.8767 -45.4609 -66.8767 -4384.31 -4.05003 -45.4609 -4.05003 -3934.6 GPRESSURE: 3502 -4394.62 -68.1573 -47.1507 -72.0166 -4394.12 -3.59444 -47.7414 -0.503443 -3942.2 ENERGY: 3502 2597.0067 3618.3183 5540.8378 9.1493 -91204.3870 2416.8330 0.0000 0.0000 0.0000 -77022.2417 0.0000 -77022.2417 -77022.2417 0.0000 -4234.2229 -4243.6460 329585.6008 -4234.2229 -4243.6460 LINE MINIMIZER BRACKET: DX 5.22611e-05 6.64212e-05 DU -0.0107496 0.00864493 DUDX -136.125 8.90665 193.242 PRESSURE: 3503 -4383.46 -66.6179 -45.4885 -66.6179 -4383.77 -4.09831 -45.4885 -4.09831 -3934.53 GPRESSURE: 3503 -4394.91 -67.9886 -47.2043 -71.802 -4394.11 -3.70944 -47.8002 -0.515982 -3942.6 ENERGY: 3503 2596.8465 3618.3926 5540.8384 9.1408 -91204.3021 2416.8313 0.0000 0.0000 0.0000 -77022.2525 0.0000 -77022.2525 -77022.2525 0.0000 -4233.9195 -4243.8732 329585.6008 -4233.9195 -4243.8732 LINE MINIMIZER BRACKET: DX 4.7035e-05 5.22611e-06 DU -0.0107647 1.51213e-05 DUDX -136.125 -5.59646 8.90665 LINE MINIMIZER REDUCING GRADIENT FROM 3766.93 TO 3.76693 PRESSURE: 3504 -4383.04 -68.3884 -46.6656 -68.3884 -4385.51 -3.90123 -46.6656 -3.90123 -3937.54 GPRESSURE: 3504 -4392.11 -69.836 -47.655 -73.6025 -4394.21 -4.22165 -48.1265 -0.665796 -3944.48 ENERGY: 3504 2597.8125 3619.4105 5540.8310 9.0915 -91207.5699 2416.7668 0.0000 0.0000 0.0000 -77023.6575 0.0000 -77023.6575 -77023.6575 0.0000 -4235.3638 -4243.6002 329585.6008 -4235.3638 -4243.6002 PRESSURE: 3505 -4382.79 -70.1816 -47.8391 -70.1816 -4387.36 -3.72475 -47.8391 -3.72475 -3940.68 GPRESSURE: 3505 -4389.34 -71.7043 -48.1025 -75.4276 -4394.29 -4.75038 -48.4491 -0.835686 -3946.37 ENERGY: 3505 2599.0866 3620.5475 5540.8302 9.0499 -91210.8358 2416.7354 0.0000 0.0000 0.0000 -77024.5862 0.0000 -77024.5862 -77024.5862 0.0000 -4236.9442 -4243.3365 329585.6008 -4236.9442 -4243.3365 PRESSURE: 3506 -4382.79 -73.7597 -50.1452 -73.7597 -4391.47 -3.38863 -50.1452 -3.38863 -3947.39 GPRESSURE: 3506 -4383.92 -75.4305 -48.9572 -79.0625 -4394.5 -5.81556 -49.0553 -1.18558 -3950.22 ENERGY: 3506 2602.5587 3623.1785 5540.8485 8.9893 -91217.3929 2416.7720 0.0000 0.0000 0.0000 -77025.0458 0.0000 -77025.0458 -77025.0458 0.0000 -4240.5493 -4242.8777 329585.6008 -4240.5493 -4242.8777 PRESSURE: 3507 -4384.31 -81.1056 -54.7863 -81.1056 -4401.37 -2.68774 -54.7863 -2.68774 -3962.28 GPRESSURE: 3507 -4373.01 -83.0553 -50.7006 -86.4995 -4395.09 -7.87929 -50.2933 -1.82077 -3957.93 ENERGY: 3507 2613.1973 3629.8714 5540.9640 8.9597 -91230.4228 2417.2407 0.0000 0.0000 0.0000 -77020.1897 0.0000 -77020.1897 -77020.1897 0.0000 -4249.3210 -4242.0118 329585.6008 -4249.3210 -4242.0118 LINE MINIMIZER BRACKET: DX 0.000873872 0.00174774 DU -0.459546 4.85607 DUDX -1592.72 581 4927.01 PRESSURE: 3508 -4382.76 -72.8241 -49.5419 -72.8241 -4390.36 -3.47705 -49.5419 -3.47705 -3945.55 GPRESSURE: 3508 -4385.36 -74.4552 -48.7353 -78.1125 -4394.46 -5.53836 -48.8976 -1.09422 -3949.18 ENERGY: 3508 2601.5282 3622.4419 5540.8411 9.0023 -91215.6788 2416.7496 0.0000 0.0000 0.0000 -77025.1156 0.0000 -77025.1156 -77025.1156 0.0000 -4239.5576 -4243.0010 329585.6008 -4239.5576 -4243.0010 LINE MINIMIZER BRACKET: DX 0.000644524 0.000229349 DU -0.529375 0.0698283 DUDX -1592.72 10.5519 581 PRESSURE: 3509 -4382.76 -72.5583 -49.3678 -72.5583 -4390.05 -3.50295 -49.3678 -3.50295 -3945.05 GPRESSURE: 3509 -4385.77 -74.1787 -48.6685 -77.8424 -4394.44 -5.4615 -48.8487 -1.06959 -3948.89 ENERGY: 3509 2601.2539 3622.2408 5540.8394 9.0063 -91215.1966 2416.7450 0.0000 0.0000 0.0000 -77025.1112 0.0000 -77025.1112 -77025.1112 0.0000 -4239.2852 -4243.0358 329585.6008 -4239.2852 -4243.0358 LINE MINIMIZER BRACKET: DX 6.44524e-05 0.000229349 DU -0.00438697 0.0698283 DUDX -149.76 10.5519 581 PRESSURE: 3510 -4382.76 -72.7968 -49.5253 -72.7968 -4390.33 -3.47954 -49.5253 -3.47954 -3945.5 GPRESSURE: 3510 -4385.41 -74.4267 -48.7293 -78.0848 -4394.46 -5.53055 -48.8936 -1.09164 -3949.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2601.5005 3622.4217 5540.8410 9.0027 -91215.6311 2416.7491 0.0000 0.0000 0.0000 -77025.1162 0.0000 -77025.1162 -77025.1162 0.0000 -4239.5309 -4243.0052 329585.6008 -4239.5309 -4243.0052 LINE MINIMIZER BRACKET: DX 5.80072e-05 6.44524e-06 DU -0.00499563 0.000608657 DUDX -149.76 -5.47937 10.5519 PRESSURE: 3511 -4382.76 -72.7995 -49.527 -72.7995 -4390.33 -3.47927 -49.527 -3.47927 -3945.51 GPRESSURE: 3511 -4385.4 -74.4295 -48.7299 -78.0875 -4394.46 -5.53131 -48.894 -1.09187 -3949.15 ENERGY: 3511 2601.5033 3622.4237 5540.8410 9.0026 -91215.6361 2416.7492 0.0000 0.0000 0.0000 -77025.1163 0.0000 -77025.1163 -77025.1163 0.0000 -4239.5336 -4243.0049 329585.6008 -4239.5336 -4243.0049 LINE MINIMIZER BRACKET: DX 6.44524e-07 5.80072e-06 DU -9.2464e-05 0.000701121 DUDX -5.47937 -3.87623 10.5519 PRESSURE: 3512 -4382.76 -72.8019 -49.5285 -72.8019 -4390.33 -3.47902 -49.5285 -3.47902 -3945.51 GPRESSURE: 3512 -4385.4 -74.4319 -48.7305 -78.09 -4394.46 -5.53199 -48.8944 -1.09207 -3949.16 ENERGY: 3512 2601.5058 3622.4255 5540.8410 9.0026 -91215.6404 2416.7492 0.0000 0.0000 0.0000 -77025.1163 0.0000 -77025.1163 -77025.1163 0.0000 -4239.5361 -4243.0046 329585.6008 -4239.5361 -4243.0046 LINE MINIMIZER BRACKET: DX 6.44524e-07 5.80072e-07 DU -9.2464e-05 1.91336e-05 DUDX -5.47937 -3.87623 -2.43353 PRESSURE: 3513 -4382.76 -72.7995 -49.527 -72.7995 -4390.33 -3.47927 -49.527 -3.47927 -3945.51 GPRESSURE: 3513 -4385.4 -74.4295 -48.7299 -78.0875 -4394.46 -5.53131 -48.894 -1.09187 -3949.15 ENERGY: 3513 2601.5033 3622.4237 5540.8410 9.0026 -91215.6360 2416.7492 0.0000 0.0000 0.0000 -77025.1163 0.0000 -77025.1163 -77025.1163 0.0000 -4239.5336 -4243.0049 329585.6008 -4239.5336 -4243.0049 LINE MINIMIZER REDUCING GRADIENT FROM 5960.86 TO 5.96086 PRESSURE: 3514 -4396.57 -72.1865 -46.6998 -72.1865 -4399.11 -3.84749 -46.6998 -3.84749 -3944.48 GPRESSURE: 3514 -4393.09 -72.7532 -46.9857 -75.8382 -4397.26 -5.98812 -45.926 -2.15694 -3941.4 ENERGY: 3514 2603.8488 3623.9665 5540.9011 9.0070 -91222.2334 2416.2982 0.0000 0.0000 0.0000 -77028.2119 0.0000 -77028.2119 -77028.2119 0.0000 -4246.7195 -4243.9167 329585.6008 -4246.7195 -4243.9167 PRESSURE: 3515 -4411.24 -71.5804 -43.9034 -71.5804 -4408.64 -4.21586 -43.9034 -4.21586 -3944.14 GPRESSURE: 3515 -4400.75 -71.0981 -45.2698 -73.6175 -4399.99 -6.43765 -42.9743 -3.21501 -3933.55 ENERGY: 3515 2607.6560 3626.0247 5540.9821 9.0275 -91228.7929 2416.0643 0.0000 0.0000 0.0000 -77029.0382 0.0000 -77029.0382 -77029.0382 0.0000 -4254.6747 -4244.7646 329585.6008 -4254.6747 -4244.7646 PRESSURE: 3516 -4443.29 -70.2666 -38.2842 -70.2666 -4430.1 -5.07581 -38.2842 -5.07581 -3945.92 GPRESSURE: 3516 -4416.06 -67.741 -41.8135 -69.1339 -4405.4 -7.43198 -37.0227 -5.41445 -3917.96 ENERGY: 3516 2619.6634 3631.6869 5541.2062 9.1173 -91241.9742 2416.2440 0.0000 0.0000 0.0000 -77024.0564 0.0000 -77024.0564 -77024.0564 0.0000 -4273.1035 -4246.4747 329585.6008 -4273.1035 -4246.4747 LINE MINIMIZER BRACKET: DX 0.000709458 0.00141892 DU -0.826373 4.98181 DUDX -2814.96 331.33 6628.38 PRESSURE: 3517 -4409.58 -71.6517 -44.2053 -71.6517 -4407.52 -4.16848 -44.2053 -4.16848 -3944.12 GPRESSURE: 3517 -4399.9 -71.2842 -45.4523 -73.8662 -4399.67 -6.38088 -43.2933 -3.09357 -3934.41 ENERGY: 3517 2607.1624 3625.7714 5540.9721 9.0245 -91228.0558 2416.0796 0.0000 0.0000 0.0000 -77029.0458 0.0000 -77029.0458 -77029.0458 0.0000 -4253.7411 -4244.6591 329585.6008 -4253.7411 -4244.6591 LINE MINIMIZER BRACKET: DX 0.0006309 7.85579e-05 DU -0.833972 0.00759909 DUDX -2814.96 -17.1041 331.33 PRESSURE: 3518 -4409.74 -71.6417 -44.1754 -71.6417 -4407.63 -4.17316 -44.1754 -4.17316 -3944.13 GPRESSURE: 3518 -4399.99 -71.2628 -45.4345 -73.8382 -4399.7 -6.38626 -43.2613 -3.10588 -3934.32 ENERGY: 3518 2607.2109 3625.7965 5540.9731 9.0248 -91228.1300 2416.0779 0.0000 0.0000 0.0000 -77029.0468 0.0000 -77029.0468 -77029.0468 0.0000 -4253.8346 -4244.6702 329585.6008 -4253.8346 -4244.6702 LINE MINIMIZER BRACKET: DX 7.85579e-06 7.07021e-05 DU -0.000987908 0.008587 DUDX -17.1041 17.741 331.33 PRESSURE: 3519 -4409.73 -71.6424 -44.1785 -71.6424 -4407.62 -4.17273 -44.1785 -4.17273 -3944.13 GPRESSURE: 3519 -4399.98 -71.2646 -45.4364 -73.8407 -4399.7 -6.38578 -43.2646 -3.1047 -3934.33 ENERGY: 3519 2607.2061 3625.7940 5540.9730 9.0247 -91228.1227 2416.0781 0.0000 0.0000 0.0000 -77029.0468 0.0000 -77029.0468 -77029.0468 0.0000 -4253.8254 -4244.6692 329585.6008 -4253.8254 -4244.6692 LINE MINIMIZER BRACKET: DX 7.07021e-06 7.85579e-07 DU -0.000989201 1.29304e-06 DUDX -17.1041 14.2565 17.741 LINE MINIMIZER REDUCING GRADIENT FROM 6254.5 TO 6.2545 PRESSURE: 3520 -4392.79 -71.9169 -44.8029 -71.9169 -4389.98 -2.96837 -44.8029 -2.96837 -3940.14 GPRESSURE: 3520 -4394.59 -71.9362 -47.8442 -73.2497 -4393.19 -5.14013 -45.4325 -2.70107 -3936.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2602.5892 3624.1974 5540.9938 9.1075 -91224.3332 2415.5052 0.0000 0.0000 0.0000 -77031.9400 0.0000 -77031.9400 -77031.9400 0.0000 -4240.9682 -4241.2723 329585.6008 -4240.9682 -4241.2723 PRESSURE: 3521 -4376.78 -72.2213 -45.4271 -72.2213 -4373.19 -1.81671 -45.4271 -1.81671 -3937.23 GPRESSURE: 3521 -4389.16 -72.6259 -50.2589 -72.681 -4386.59 -3.93115 -47.6038 -2.33699 -3937.92 ENERGY: 3521 2599.9375 3623.1735 5541.0492 9.2315 -91220.5528 2415.1723 0.0000 0.0000 0.0000 -77031.9888 0.0000 -77031.9888 -77031.9888 0.0000 -4229.0668 -4237.8916 329585.6008 -4229.0668 -4237.8916 PRESSURE: 3522 -4347.62 -73.0416 -46.5922 -73.0416 -4342.35 0.57712 -46.5922 0.57712 -3934.67 GPRESSURE: 3522 -4378.23 -74.1533 -55.0408 -71.7162 -4373.41 -1.38166 -51.8632 -1.48138 -3942.15 ENERGY: 3522 2600.5249 3622.8464 5541.2630 9.6042 -91213.0855 2415.2220 0.0000 0.0000 0.0000 -77023.6249 0.0000 -77023.6249 -77023.6249 0.0000 -4208.2112 -4231.2642 329585.6008 -4208.2112 -4231.2642 LINE MINIMIZER BRACKET: DX 0.000693768 0.00138754 DU -0.0487114 8.36385 DUDX -2145.02 1961.67 10169.6 PRESSURE: 3523 -4384.38 -72.058 -45.145 -72.058 -4381.16 -2.40072 -45.145 -2.40072 -3938.49 GPRESSURE: 3523 -4391.77 -72.2789 -49.1097 -72.9392 -4389.76 -4.54493 -46.5752 -2.54258 -3936.99 ENERGY: 3523 2600.9723 3623.5963 5541.0181 9.1665 -91222.3628 2415.3031 0.0000 0.0000 0.0000 -77032.3066 0.0000 -77032.3066 -77032.3066 0.0000 -4234.6764 -4239.5059 329585.6008 -4234.6764 -4239.5059 LINE MINIMIZER BRACKET: DX 0.000358871 0.000334897 DU -0.36652 0.317809 DUDX -2145.02 -20.4023 1961.67 PRESSURE: 3524 -4383.62 -72.0703 -45.166 -72.0703 -4380.37 -2.34626 -45.166 -2.34626 -3938.37 GPRESSURE: 3524 -4391.52 -72.3103 -49.2177 -72.9095 -4389.46 -4.48843 -46.6706 -2.52626 -3937.09 ENERGY: 3524 2600.8482 3623.5480 5541.0209 9.1726 -91222.1925 2415.2875 0.0000 0.0000 0.0000 -77032.3154 0.0000 -77032.3154 -77032.3154 0.0000 -4234.1181 -4239.3572 329585.6008 -4234.1181 -4239.3572 LINE MINIMIZER BRACKET: DX 3.34897e-05 0.000301408 DU -0.00883789 0.326647 DUDX -20.4023 177.828 1961.67 PRESSURE: 3525 -4383.77 -72.067 -45.1579 -72.067 -4380.53 -2.35567 -45.1579 -2.35567 -3938.4 GPRESSURE: 3525 -4391.57 -72.303 -49.1924 -72.9146 -4389.52 -4.49845 -46.6471 -2.52776 -3937.07 ENERGY: 3525 2600.8728 3623.5576 5541.0203 9.1713 -91222.2292 2415.2906 0.0000 0.0000 0.0000 -77032.3166 0.0000 -77032.3166 -77032.3166 0.0000 -4234.2332 -4239.3898 329585.6008 -4234.2332 -4239.3898 LINE MINIMIZER BRACKET: DX 2.67487e-05 6.74106e-06 DU -0.0100065 0.00116857 DUDX -20.4023 137.924 177.828 PRESSURE: 3526 -4383.85 -72.0674 -45.1558 -72.0674 -4380.61 -2.35948 -45.1558 -2.35948 -3938.41 GPRESSURE: 3526 -4391.6 -72.3018 -49.1811 -72.9198 -4389.55 -4.50239 -46.6372 -2.52709 -3937.06 ENERGY: 3526 2600.8861 3623.5627 5541.0200 9.1707 -91222.2460 2415.2923 0.0000 0.0000 0.0000 -77032.3143 0.0000 -77032.3143 -77032.3143 0.0000 -4234.2913 -4239.4039 329585.6008 -4234.2913 -4239.4039 LINE MINIMIZER BRACKET: DX 3.60271e-06 6.74106e-06 DU -0.00231552 0.00116857 DUDX 116.602 137.924 177.828 PRESSURE: 3527 -4383.77 -72.067 -45.1579 -72.067 -4380.53 -2.35567 -45.1579 -2.35567 -3938.4 GPRESSURE: 3527 -4391.57 -72.303 -49.1924 -72.9146 -4389.52 -4.49845 -46.6471 -2.52776 -3937.07 ENERGY: 3527 2600.8728 3623.5576 5541.0203 9.1713 -91222.2292 2415.2906 0.0000 0.0000 0.0000 -77032.3166 0.0000 -77032.3166 -77032.3166 0.0000 -4234.2332 -4239.3898 329585.6008 -4234.2332 -4239.3898 LINE MINIMIZER REDUCING GRADIENT FROM 5979.07 TO 5.97907 PRESSURE: 3528 -4376.27 -69.3933 -46.5648 -69.3933 -4374.81 -5.56045 -46.5648 -5.56045 -3924.63 GPRESSURE: 3528 -4392.24 -69.854 -49.7714 -69.9531 -4391.67 -7.17541 -47.1247 -5.0703 -3935.01 ENERGY: 3528 2597.8446 3620.6805 5540.8739 9.3168 -91218.4343 2414.7745 0.0000 0.0000 0.0000 -77034.9440 0.0000 -77034.9440 -77034.9440 0.0000 -4225.2364 -4239.6401 329585.6008 -4225.2364 -4239.6401 PRESSURE: 3529 -4369.8 -66.7517 -47.9542 -66.7517 -4369.94 -8.68821 -47.9542 -8.68821 -3911.79 GPRESSURE: 3529 -4393.07 -67.4337 -50.328 -67.0249 -4393.86 -9.7782 -47.5674 -7.53843 -3933.09 ENERGY: 3529 2596.7680 3618.3516 5540.7511 9.5069 -91214.6841 2414.4706 0.0000 0.0000 0.0000 -77034.8359 0.0000 -77034.8359 -77034.8359 0.0000 -4217.1757 -4240.0086 329585.6008 -4217.1757 -4240.0086 LINE MINIMIZER BRACKET: DX 0.000669701 0.000669701 DU -2.62743 0.108095 DUDX -5979.07 -1829.9 2313.41 PRESSURE: 3530 -4373.16 -68.1841 -47.1792 -68.1841 -4372.49 -6.98995 -47.1792 -6.98995 -3918.66 GPRESSURE: 3530 -4392.6 -68.7476 -50.0029 -68.6116 -4392.69 -8.36563 -47.3041 -6.19652 -3934.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2597.1076 3619.5425 5540.8146 9.3987 -91216.7228 2414.6086 0.0000 0.0000 0.0000 -77035.2510 0.0000 -77035.2510 -77035.2510 0.0000 -4221.4366 -4239.8147 329585.6008 -4221.4366 -4239.8147 LINE MINIMIZER BRACKET: DX 0.000307709 0.000361992 DU -0.307003 0.415099 DUDX -1829.9 74.4697 2313.41 PRESSURE: 3531 -4373.45 -68.2955 -47.1226 -68.2955 -4372.69 -6.85006 -47.1226 -6.85006 -3919.23 GPRESSURE: 3531 -4392.55 -68.8485 -49.9846 -68.7354 -4392.57 -8.24989 -47.2908 -6.0868 -3934.23 ENERGY: 3531 2597.1627 3619.6511 5540.8203 9.3901 -91216.8804 2414.6232 0.0000 0.0000 0.0000 -77035.2331 0.0000 -77035.2331 -77035.2331 0.0000 -4221.7923 -4239.7805 329585.6008 -4221.7923 -4239.7805 LINE MINIMIZER BRACKET: DX 3.07709e-05 0.000361992 DU -0.0178921 0.415099 DUDX -115.916 74.4697 2313.41 PRESSURE: 3532 -4373.19 -68.1971 -47.1746 -68.1971 -4372.51 -6.97628 -47.1746 -6.97628 -3918.71 GPRESSURE: 3532 -4392.59 -68.7597 -50.0024 -68.6259 -4392.68 -8.35435 -47.3038 -6.18602 -3934.16 ENERGY: 3532 2597.1129 3619.5533 5540.8151 9.3978 -91216.7368 2414.6100 0.0000 0.0000 0.0000 -77035.2477 0.0000 -77035.2477 -77035.2477 0.0000 -4221.4700 -4239.8092 329585.6008 -4221.4700 -4239.8092 LINE MINIMIZER BRACKET: DX 3.07709e-06 0.000361992 DU -0.00332194 0.415099 DUDX 55.4368 74.4697 2313.41 PRESSURE: 3533 -4373.16 -68.1841 -47.1792 -68.1841 -4372.49 -6.98995 -47.1792 -6.98995 -3918.66 GPRESSURE: 3533 -4392.6 -68.7476 -50.0029 -68.6116 -4392.69 -8.36563 -47.3041 -6.19652 -3934.15 ENERGY: 3533 2597.1076 3619.5425 5540.8146 9.3987 -91216.7228 2414.6086 0.0000 0.0000 0.0000 -77035.2510 0.0000 -77035.2510 -77035.2510 0.0000 -4221.4366 -4239.8147 329585.6008 -4221.4366 -4239.8147 LINE MINIMIZER REDUCING GRADIENT FROM 4723.16 TO 4.72316 PRESSURE: 3534 -4382.95 -70.6219 -47.9562 -70.6219 -4381.06 -7.35175 -47.9562 -7.35175 -3924.78 GPRESSURE: 3534 -4395.65 -70.6775 -49.4758 -70.2721 -4394.64 -8.42805 -46.7628 -6.30699 -3935.21 ENERGY: 3534 2598.7845 3618.9503 5540.7291 9.4356 -91219.5172 2414.9285 0.0000 0.0000 0.0000 -77036.6893 0.0000 -77036.6893 -77036.6893 0.0000 -4229.5977 -4241.8315 329585.6008 -4229.5977 -4241.8315 PRESSURE: 3535 -4392.86 -73.0697 -48.7211 -73.0697 -4389.82 -7.75712 -48.7211 -7.75712 -3931.02 GPRESSURE: 3535 -4398.65 -72.6231 -48.9366 -71.9497 -4396.64 -8.53138 -46.2105 -6.45937 -3936.23 ENERGY: 3535 2600.8039 3618.4747 5540.6489 9.4785 -91222.2964 2415.2836 0.0000 0.0000 0.0000 -77037.6068 0.0000 -77037.6068 -77037.6068 0.0000 -4237.9001 -4243.8412 329585.6008 -4237.9001 -4243.8412 PRESSURE: 3536 -4413.06 -77.9834 -50.2198 -77.9834 -4407.67 -8.54484 -50.2198 -8.54484 -3944.02 GPRESSURE: 3536 -4404.57 -76.547 -47.8273 -75.3355 -4400.5 -8.71186 -45.0732 -6.74258 -3938.38 ENERGY: 3536 2605.8707 3617.8733 5540.5046 9.5821 -91227.7989 2416.0994 0.0000 0.0000 0.0000 -77037.8688 0.0000 -77037.8688 -77037.8688 0.0000 -4254.9170 -4247.8201 329585.6008 -4254.9170 -4247.8201 PRESSURE: 3537 -4455.71 -87.7979 -53.2769 -87.7979 -4445.54 -10.0688 -53.2769 -10.0688 -3972.02 GPRESSURE: 3537 -4416.75 -84.4344 -45.6906 -82.1599 -4408.66 -8.99817 -42.8526 -7.24103 -3942.99 ENERGY: 3537 2620.1223 3618.0699 5540.2799 9.8606 -91238.9987 2418.1527 0.0000 0.0000 0.0000 -77032.5134 0.0000 -77032.5134 -77032.5134 0.0000 -4291.0913 -4256.1358 329585.6008 -4291.0913 -4256.1358 LINE MINIMIZER BRACKET: DX 0.000709459 0.00141892 DU -0.261966 5.35544 DUDX -1875.22 974.326 6680.15 PRESSURE: 3538 -4405.64 -76.2209 -49.6747 -76.2209 -4401.14 -8.26636 -49.6747 -8.26636 -3939.21 GPRESSURE: 3538 -4402.4 -75.1419 -48.2286 -74.1253 -4399.11 -8.65487 -45.4844 -6.64749 -3937.58 ENERGY: 3538 2603.8751 3618.0375 5540.5544 9.5418 -91225.7955 2415.7874 0.0000 0.0000 0.0000 -77037.9993 0.0000 -77037.9993 -77037.9993 0.0000 -4248.6635 -4246.3621 329585.6008 -4248.6635 -4246.3621 LINE MINIMIZER BRACKET: DX 0.000452218 0.000257241 DU -0.392477 0.130511 DUDX -1875.22 -59.162 974.326 PRESSURE: 3539 -4406.4 -76.3917 -49.7271 -76.3917 -4401.8 -8.28872 -49.7271 -8.28872 -3939.7 GPRESSURE: 3539 -4402.64 -75.277 -48.1859 -74.2409 -4399.26 -8.65535 -45.4412 -6.65166 -3937.66 ENERGY: 3539 2604.0665 3618.0183 5540.5493 9.5457 -91226.0088 2415.8177 0.0000 0.0000 0.0000 -77038.0112 0.0000 -77038.0112 -77038.0112 0.0000 -4249.3003 -4246.5230 329585.6008 -4249.3003 -4246.5230 LINE MINIMIZER BRACKET: DX 2.57241e-05 0.000231517 DU -0.0119373 0.142448 DUDX -59.162 44.1529 974.326 PRESSURE: 3540 -4406.31 -76.3793 -49.7229 -76.3793 -4401.74 -8.28513 -49.7229 -8.28513 -3939.65 GPRESSURE: 3540 -4402.61 -75.268 -48.1912 -74.234 -4399.25 -8.65387 -45.4465 -6.6499 -3937.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2604.0473 3618.0202 5540.5498 9.5453 -91225.9852 2415.8147 0.0000 0.0000 0.0000 -77038.0078 0.0000 -77038.0078 -77038.0078 0.0000 -4249.2338 -4246.5042 329585.6008 -4249.2338 -4246.5042 LINE MINIMIZER BRACKET: DX 2.57241e-06 0.000231517 DU -0.00341756 0.142448 DUDX 33.8244 44.1529 974.326 PRESSURE: 3541 -4406.4 -76.3917 -49.7271 -76.3917 -4401.8 -8.28872 -49.7271 -8.28872 -3939.7 GPRESSURE: 3541 -4402.64 -75.277 -48.1859 -74.2409 -4399.26 -8.65535 -45.4412 -6.65166 -3937.66 ENERGY: 3541 2604.0665 3618.0183 5540.5493 9.5457 -91226.0088 2415.8177 0.0000 0.0000 0.0000 -77038.0112 0.0000 -77038.0112 -77038.0112 0.0000 -4249.3003 -4246.5230 329585.6008 -4249.3003 -4246.5230 LINE MINIMIZER REDUCING GRADIENT FROM 4336.1 TO 4.3361 PRESSURE: 3542 -4417.12 -73.2694 -49.5379 -73.2694 -4414.66 -10.4698 -49.5379 -10.4698 -3955.54 GPRESSURE: 3542 -4402.21 -72.1763 -48.9813 -70.4855 -4401.54 -10.1158 -46.7164 -8.77928 -3942.82 ENERGY: 3542 2606.0959 3617.6233 5540.4684 9.4485 -91229.9295 2416.1852 0.0000 0.0000 0.0000 -77040.1083 0.0000 -77040.1083 -77040.1083 0.0000 -4262.4399 -4248.8549 329585.6008 -4262.4399 -4248.8549 PRESSURE: 3543 -4428.4 -70.1994 -49.3746 -70.1994 -4428.04 -12.6206 -49.3746 -12.6206 -3971.88 GPRESSURE: 3543 -4401.84 -69.1282 -49.8106 -66.7853 -4403.85 -11.5257 -48.0219 -10.8637 -3947.99 ENERGY: 3543 2609.3613 3617.6122 5540.4075 9.3663 -91233.8286 2416.6587 0.0000 0.0000 0.0000 -77040.4226 0.0000 -77040.4226 -77040.4226 0.0000 -4276.1046 -4251.2271 329585.6008 -4276.1046 -4251.2271 PRESSURE: 3544 -4452.94 -64.3051 -48.7772 -64.3051 -4456.44 -16.9365 -48.7772 -16.9365 -4006.14 GPRESSURE: 3544 -4401.61 -63.2826 -51.2137 -59.6299 -4408.68 -14.3138 -50.3745 -14.9989 -3958.46 ENERGY: 3544 2619.6042 3618.7419 5540.3461 9.2477 -91241.7011 2417.9230 0.0000 0.0000 0.0000 -77035.8382 0.0000 -77035.8382 -77035.8382 0.0000 -4305.1743 -4256.2517 329585.6008 -4305.1743 -4256.2517 LINE MINIMIZER BRACKET: DX 0.000682494 0.00136499 DU -0.314293 4.58441 DUDX -1752.93 831.203 6004.01 PRESSURE: 3545 -4424.7 -71.1861 -49.4646 -71.1861 -4423.67 -11.9471 -49.4646 -11.9471 -3966.56 GPRESSURE: 3545 -4401.95 -70.1091 -49.5798 -67.972 -4403.1 -11.0919 -47.6389 -10.2136 -3946.32 ENERGY: 3545 2608.1757 3617.5739 5540.4249 9.3911 -91232.5719 2416.4948 0.0000 0.0000 0.0000 -77040.5115 0.0000 -77040.5115 -77040.5115 0.0000 -4271.6454 -4250.4552 329585.6008 -4271.6454 -4250.4552 LINE MINIMIZER BRACKET: DX 0.000462905 0.000219589 DU -0.403199 0.0889061 DUDX -1752.93 -0.391329 831.203 LINE MINIMIZER REDUCING GRADIENT FROM 4681.6 TO 4.6816 PRESSURE: 3546 -4417.36 -71.5395 -48.5813 -71.5395 -4416.48 -12.2905 -48.5813 -12.2905 -3956 GPRESSURE: 3546 -4402.08 -71.2579 -49.8648 -69.7144 -4400.84 -11.1839 -48.5848 -10.9419 -3942.4 ENERGY: 3546 2605.4725 3616.1938 5540.4107 9.2492 -91230.3421 2416.5061 0.0000 0.0000 0.0000 -77042.5097 0.0000 -77042.5097 -77042.5097 0.0000 -4263.2773 -4248.4384 329585.6008 -4263.2773 -4248.4384 PRESSURE: 3547 -4410.7 -72.044 -47.6763 -72.044 -4409.93 -12.5998 -47.6763 -12.5998 -3945.96 GPRESSURE: 3547 -4402.39 -72.5473 -50.1399 -71.5978 -4398.73 -11.2434 -49.5229 -11.6463 -3938.51 ENERGY: 3547 2604.0437 3615.2308 5540.4185 9.1299 -91228.1436 2416.6279 0.0000 0.0000 0.0000 -77042.6928 0.0000 -77042.6928 -77042.6928 0.0000 -4255.5317 -4246.5419 329585.6008 -4255.5317 -4246.5419 PRESSURE: 3548 -4399.2 -73.3102 -45.7407 -73.3102 -4398.47 -13.1891 -45.7407 -13.1891 -3927.46 GPRESSURE: 3548 -4403.21 -75.3799 -50.624 -75.6064 -4394.68 -11.3452 -51.3135 -13.0578 -3930.84 ENERGY: 3548 2605.0044 3614.5579 5540.5005 8.9585 -91223.6752 2417.2022 0.0000 0.0000 0.0000 -77037.4516 0.0000 -77037.4516 -77037.4516 0.0000 -4241.7132 -4242.9114 329585.6008 -4241.7132 -4242.9114 LINE MINIMIZER BRACKET: DX 0.000622868 0.00124574 DU -0.183141 5.24121 DUDX -1712.9 1254.06 7184.29 PRESSURE: 3549 -4413.32 -71.8135 -48.0628 -71.8135 -4412.52 -12.4837 -48.0628 -12.4837 -3949.98 GPRESSURE: 3549 -4402.25 -72.0013 -50.046 -70.8109 -4399.58 -11.2276 -49.1609 -11.3691 -3940.1 ENERGY: 3549 2604.4690 3615.5706 5540.4127 9.1755 -91229.0434 2416.5653 0.0000 0.0000 0.0000 -77042.8504 0.0000 -77042.8504 -77042.8504 0.0000 -4258.6093 -4247.3104 329585.6008 -4258.6093 -4247.3104 LINE MINIMIZER BRACKET: DX 0.000370584 0.000252283 DU -0.340706 0.157565 DUDX -1712.9 52.4541 1254.06 PRESSURE: 3550 -4413.71 -71.7858 -48.1127 -71.7858 -4412.91 -12.4671 -48.1127 -12.4671 -3950.57 GPRESSURE: 3550 -4402.23 -71.927 -50.0248 -70.7013 -4399.71 -11.2253 -49.1014 -11.3286 -3940.32 TIMING: 3550 CPU: 512.643, 0.145429/step Wall: 512.643, 0.145429/step, 0.0181786 hours remaining, 2578.441406 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 2604.5490 3615.6262 5540.4121 9.1825 -91229.1726 2416.5576 0.0000 0.0000 0.0000 -77042.8451 0.0000 -77042.8451 -77042.8451 0.0000 -4259.0660 -4247.4213 329585.6008 -4259.0660 -4247.4213 LINE MINIMIZER BRACKET: DX 3.70584e-05 0.000252283 DU -0.00528171 0.157565 DUDX -124.064 52.4541 1254.06 PRESSURE: 3551 -4413.37 -71.8102 -48.0702 -71.8102 -4412.57 -12.4818 -48.0702 -12.4818 -3950.06 GPRESSURE: 3551 -4402.24 -71.9916 -50.0438 -70.7965 -4399.6 -11.2278 -49.1535 -11.364 -3940.13 ENERGY: 3551 2604.4795 3615.5780 5540.4126 9.1764 -91229.0603 2416.5642 0.0000 0.0000 0.0000 -77042.8496 0.0000 -77042.8496 -77042.8496 0.0000 -4258.6700 -4247.3248 329585.6008 -4258.6700 -4247.3248 LINE MINIMIZER BRACKET: DX 4.98484e-06 0.000252283 DU -0.000798404 0.157565 DUDX 28.7108 52.4541 1254.06 PRESSURE: 3552 -4413.32 -71.8135 -48.0628 -71.8135 -4412.52 -12.4837 -48.0628 -12.4837 -3949.98 GPRESSURE: 3552 -4402.25 -72.0013 -50.046 -70.8109 -4399.58 -11.2276 -49.1609 -11.3691 -3940.1 ENERGY: 3552 2604.4690 3615.5706 5540.4127 9.1755 -91229.0434 2416.5653 0.0000 0.0000 0.0000 -77042.8504 0.0000 -77042.8504 -77042.8504 0.0000 -4258.6093 -4247.3104 329585.6008 -4258.6093 -4247.3104 LINE MINIMIZER REDUCING GRADIENT FROM 4150.22 TO 4.15022 PRESSURE: 3553 -4398.28 -69.5669 -49.7251 -69.5669 -4405.06 -11.8318 -49.7251 -11.8318 -3941.81 GPRESSURE: 3553 -4399.37 -69.7222 -51.1141 -69.3616 -4401.61 -10.6846 -50.579 -10.8402 -3940.8 ENERGY: 3553 2601.0739 3614.6081 5540.4004 9.1565 -91226.3363 2416.3729 0.0000 0.0000 0.0000 -77044.7244 0.0000 -77044.7244 -77044.7244 0.0000 -4248.3832 -4247.2632 329585.6008 -4248.3832 -4247.2632 PRESSURE: 3554 -4383.65 -67.3575 -51.3875 -67.3575 -4398 -11.1592 -51.3875 -11.1592 -3934.07 GPRESSURE: 3554 -4396.42 -67.4898 -52.2046 -67.9536 -4403.57 -10.1191 -52.0129 -10.292 -3941.47 ENERGY: 3554 2598.8243 3613.9903 5540.4046 9.1544 -91223.5213 2416.2758 0.0000 0.0000 0.0000 -77044.8718 0.0000 -77044.8718 -77044.8718 0.0000 -4238.5748 -4247.1539 329585.6008 -4238.5748 -4247.1539 PRESSURE: 3555 -4356.2 -62.9923 -54.6719 -62.9923 -4385.33 -9.75845 -54.6719 -9.75845 -3920.43 GPRESSURE: 3555 -4390.88 -63.0913 -54.3918 -65.214 -4407.48 -8.93598 -54.8842 -9.14403 -3943.22 ENERGY: 3555 2597.7606 3613.7877 5540.4625 9.2007 -91217.9450 2416.3659 0.0000 0.0000 0.0000 -77040.3677 0.0000 -77040.3677 -77040.3677 0.0000 -4220.6556 -4247.1949 329585.6008 -4220.6556 -4247.1949 LINE MINIMIZER BRACKET: DX 0.000630571 0.00126114 DU -0.147334 4.50405 DUDX -1581.28 985.787 6115.65 PRESSURE: 3556 -4389.55 -68.2613 -50.7119 -68.2613 -4400.82 -11.434 -50.7119 -11.434 -3937.15 GPRESSURE: 3556 -4397.66 -68.3998 -51.7567 -68.5334 -4402.8 -10.351 -51.4285 -10.5169 -3941.21 ENERGY: 3556 2599.5957 3614.1986 5540.4009 9.1532 -91224.6872 2416.3036 0.0000 0.0000 0.0000 -77045.0352 0.0000 -77045.0352 -77045.0352 0.0000 -4242.5068 -4247.2230 329585.6008 -4242.5068 -4247.2230 LINE MINIMIZER BRACKET: DX 0.000375696 0.000254875 DU -0.310756 0.163422 DUDX -1581.28 -51.6272 985.787 PRESSURE: 3557 -4388.96 -68.1752 -50.7753 -68.1752 -4400.54 -11.4021 -50.7753 -11.4021 -3936.85 GPRESSURE: 3557 -4397.54 -68.313 -51.7974 -68.4797 -4402.88 -10.3245 -51.4824 -10.4897 -3941.25 ENERGY: 3557 2599.5102 3614.1752 5540.4012 9.1532 -91224.5795 2416.3001 0.0000 0.0000 0.0000 -77045.0396 0.0000 -77045.0396 -77045.0396 0.0000 -4242.1201 -4247.2260 329585.6008 -4242.1201 -4247.2260 LINE MINIMIZER BRACKET: DX 2.54875e-05 0.000229388 DU -0.00446591 0.167888 DUDX -51.6272 52.1378 985.787 PRESSURE: 3558 -4389.03 -68.1852 -50.7698 -68.1852 -4400.57 -11.4061 -50.7698 -11.4061 -3936.89 GPRESSURE: 3558 -4397.56 -68.3232 -51.7943 -68.486 -4402.87 -10.3279 -51.478 -10.4933 -3941.25 ENERGY: 3558 2599.5199 3614.1779 5540.4011 9.1532 -91224.5927 2416.3005 0.0000 0.0000 0.0000 -77045.0401 0.0000 -77045.0401 -77045.0401 0.0000 -4242.1654 -4247.2266 329585.6008 -4242.1654 -4247.2266 LINE MINIMIZER BRACKET: DX 2.25651e-05 2.92242e-06 DU -0.0049436 0.000477693 DUDX -51.6272 40.2419 52.1378 PRESSURE: 3559 -4389.08 -68.1923 -50.7628 -68.1923 -4400.6 -11.4087 -50.7628 -11.4087 -3936.91 GPRESSURE: 3559 -4397.57 -68.3303 -51.7895 -68.4902 -4402.87 -10.3302 -51.4719 -10.4954 -3941.23 ENERGY: 3559 2599.5274 3614.1799 5540.4011 9.1532 -91224.5984 2416.3008 0.0000 0.0000 0.0000 -77045.0359 0.0000 -77045.0359 -77045.0359 0.0000 -4242.1950 -4247.2218 329585.6008 -4242.1950 -4247.2218 LINE MINIMIZER BRACKET: DX 2.25651e-06 2.92242e-06 DU -0.00422899 0.000477693 DUDX 31.0476 40.2419 52.1378 PRESSURE: 3560 -4389.03 -68.1852 -50.7698 -68.1852 -4400.57 -11.4061 -50.7698 -11.4061 -3936.89 GPRESSURE: 3560 -4397.56 -68.3232 -51.7943 -68.486 -4402.87 -10.3279 -51.478 -10.4933 -3941.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2599.5199 3614.1779 5540.4011 9.1532 -91224.5927 2416.3005 0.0000 0.0000 0.0000 -77045.0401 0.0000 -77045.0401 -77045.0401 0.0000 -4242.1654 -4247.2266 329585.6008 -4242.1654 -4247.2266 LINE MINIMIZER REDUCING GRADIENT FROM 3555.33 TO 3.55533 PRESSURE: 3561 -4395.5 -67.5116 -48.388 -67.5116 -4403.15 -11.5863 -48.388 -11.5863 -3937.58 GPRESSURE: 3561 -4400.83 -66.7672 -49.4389 -67.7339 -4403.34 -10.0814 -49.4618 -10.2716 -3938.12 ENERGY: 3561 2601.3727 3615.2434 5540.3541 9.1897 -91228.7496 2415.9583 0.0000 0.0000 0.0000 -77046.6313 0.0000 -77046.6313 -77046.6313 0.0000 -4245.4084 -4247.4282 329585.6008 -4245.4084 -4247.4282 PRESSURE: 3562 -4402.61 -66.8627 -46.0318 -66.8627 -4406.21 -11.7321 -46.0318 -11.7321 -3938.76 GPRESSURE: 3562 -4404.32 -65.2309 -47.1137 -67.0125 -4403.87 -9.80691 -47.4798 -10.0185 -3935.09 ENERGY: 3562 2604.1358 3616.5758 5540.3185 9.2391 -91232.9846 2415.6969 0.0000 0.0000 0.0000 -77047.0184 0.0000 -77047.0184 -77047.0184 0.0000 -4249.1942 -4247.7604 329585.6008 -4249.1942 -4247.7604 PRESSURE: 3563 -4418.19 -65.618 -41.1705 -65.618 -4413.65 -12.1118 -41.1705 -12.1118 -3942.41 GPRESSURE: 3563 -4411.35 -62.2325 -42.335 -65.6295 -4405 -9.34432 -43.3838 -9.61264 -3929.15 ENERGY: 3563 2612.3942 3620.0418 5540.2814 9.3764 -91241.4238 2415.4155 0.0000 0.0000 0.0000 -77043.9145 0.0000 -77043.9145 -77043.9145 0.0000 -4258.0841 -4248.5038 329585.6008 -4258.0841 -4248.5038 LINE MINIMIZER BRACKET: DX 0.000641877 0.00128375 DU -0.387075 3.10386 DUDX -1562.83 429.802 4416.71 PRESSURE: 3564 -4401.05 -67.001 -46.5449 -67.001 -4405.5 -11.6908 -46.5449 -11.6908 -3938.45 GPRESSURE: 3564 -4403.54 -65.5539 -47.6202 -67.166 -4403.72 -9.85251 -47.9138 -10.0607 -3935.69 ENERGY: 3564 2603.4859 3616.2766 5540.3250 9.2278 -91232.0727 2415.7447 0.0000 0.0000 0.0000 -77047.0127 0.0000 -77047.0127 -77047.0127 0.0000 -4248.3333 -4247.6518 329585.6008 -4248.3333 -4247.6518 LINE MINIMIZER BRACKET: DX 0.000133554 0.00128375 DU -0.00562195 3.10386 DUDX 15.158 429.802 4416.71 PRESSURE: 3565 -4402.61 -66.8627 -46.0318 -66.8627 -4406.21 -11.7321 -46.0318 -11.7321 -3938.76 GPRESSURE: 3565 -4404.32 -65.2309 -47.1137 -67.0125 -4403.87 -9.80691 -47.4798 -10.0185 -3935.09 ENERGY: 3565 2604.1358 3616.5758 5540.3185 9.2391 -91232.9846 2415.6969 0.0000 0.0000 0.0000 -77047.0184 0.0000 -77047.0184 -77047.0184 0.0000 -4249.1942 -4247.7604 329585.6008 -4249.1942 -4247.7604 LINE MINIMIZER REDUCING GRADIENT FROM 3892.65 TO 3.89265 PRESSURE: 3566 -4403.17 -67.8938 -47.5817 -67.8938 -4408.06 -10.4037 -47.5817 -10.4037 -3941.29 GPRESSURE: 3566 -4400.6 -66.1509 -48.745 -68.1519 -4402.59 -8.52608 -49.242 -9.03953 -3933.2 ENERGY: 3566 2605.8780 3618.1890 5540.2515 9.2497 -91237.3228 2415.1891 0.0000 0.0000 0.0000 -77048.5655 0.0000 -77048.5655 -77048.5655 0.0000 -4250.8404 -4245.4632 329585.6008 -4250.8404 -4245.4632 PRESSURE: 3567 -4404.42 -68.9388 -49.0785 -68.9388 -4410.48 -9.10844 -49.0785 -9.10844 -3944.27 GPRESSURE: 3567 -4397.11 -67.0772 -50.334 -69.3032 -4401.4 -7.2894 -50.9575 -8.09827 -3931.29 ENERGY: 3567 2608.4099 3620.0702 5540.1999 9.2798 -91241.7301 2414.7741 0.0000 0.0000 0.0000 -77048.9962 0.0000 -77048.9962 -77048.9962 0.0000 -4253.0558 -4243.2643 329585.6008 -4253.0558 -4243.2643 PRESSURE: 3568 -4408.41 -71.1424 -51.9972 -71.1424 -4416.65 -6.40386 -51.9972 -6.40386 -3951.5 GPRESSURE: 3568 -4390.18 -69.0445 -53.4602 -71.704 -4398.92 -4.72541 -54.3358 -6.12907 -3927.37 ENERGY: 3568 2615.8450 3624.6364 5540.1430 9.3983 -91250.4618 2414.2211 0.0000 0.0000 0.0000 -77046.2181 0.0000 -77046.2181 -77046.2181 0.0000 -4258.8545 -4238.8219 329585.6008 -4258.8545 -4238.8219 LINE MINIMIZER BRACKET: DX 0.000555365 0.00111073 DU -0.430713 2.77804 DUDX -1769.8 352.571 4597.76 PRESSURE: 3569 -4404.19 -68.7563 -48.8491 -68.7563 -4410.07 -9.30499 -48.8491 -9.30499 -3943.79 GPRESSURE: 3569 -4397.64 -66.9129 -50.0894 -69.1058 -4401.58 -7.47543 -50.6937 -8.2393 -3931.6 ENERGY: 3569 2607.9622 3619.7586 5540.2070 9.2738 -91241.0447 2414.8328 0.0000 0.0000 0.0000 -77049.0103 0.0000 -77049.0103 -77049.0103 0.0000 -4252.6813 -4243.6107 329585.6008 -4252.6813 -4243.6107 LINE MINIMIZER BRACKET: DX 0.000468581 8.67842e-05 DU -0.444836 0.0141238 DUDX -1769.8 20.9933 352.571 PRESSURE: 3570 -4404.09 -68.6796 -48.7326 -68.6796 -4409.83 -9.4147 -48.7326 -9.4147 -3943.52 GPRESSURE: 3570 -4397.96 -66.8459 -49.9649 -69.0209 -4401.66 -7.57877 -50.5584 -8.3193 -3931.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2607.7285 3619.5931 5540.2109 9.2707 -91240.6712 2414.8655 0.0000 0.0000 0.0000 -77049.0025 0.0000 -77049.0025 -77049.0025 0.0000 -4252.4801 -4243.7941 329585.6008 -4252.4801 -4243.7941 LINE MINIMIZER BRACKET: DX 4.68581e-05 8.67842e-05 DU -0.00775752 0.0141238 DUDX -158.073 20.9933 352.571 PRESSURE: 3571 -4404.17 -68.7491 -48.8363 -68.7491 -4410.04 -9.31813 -48.8363 -9.31813 -3943.76 GPRESSURE: 3571 -4397.67 -66.9066 -50.0757 -69.0979 -4401.59 -7.48816 -50.6789 -8.2494 -3931.62 ENERGY: 3571 2607.9386 3619.7420 5540.2074 9.2735 -91241.0072 2414.8361 0.0000 0.0000 0.0000 -77049.0098 0.0000 -77049.0098 -77049.0098 0.0000 -4252.6608 -4243.6288 329585.6008 -4252.6608 -4243.6288 LINE MINIMIZER BRACKET: DX 4.68581e-06 8.67842e-05 DU -0.000520444 0.0141238 DUDX 3.08655 20.9933 352.571 PRESSURE: 3572 -4404.19 -68.7563 -48.8491 -68.7563 -4410.07 -9.30499 -48.8491 -9.30499 -3943.79 GPRESSURE: 3572 -4397.64 -66.9129 -50.0894 -69.1058 -4401.58 -7.47544 -50.6937 -8.2393 -3931.6 ENERGY: 3572 2607.9622 3619.7586 5540.2070 9.2738 -91241.0447 2414.8328 0.0000 0.0000 0.0000 -77049.0103 0.0000 -77049.0103 -77049.0103 0.0000 -4252.6813 -4243.6107 329585.6008 -4252.6813 -4243.6107 LINE MINIMIZER REDUCING GRADIENT FROM 3046.3 TO 3.0463 PRESSURE: 3573 -4399.32 -67.5936 -47.5934 -67.5936 -4404.3 -7.17506 -47.5934 -7.17506 -3942.47 GPRESSURE: 3573 -4401.86 -67.1783 -48.3453 -68.5091 -4404.55 -5.84771 -49.2491 -6.79842 -3939.57 ENERGY: 3573 2604.0909 3619.8678 5540.1553 9.2629 -91238.6549 2414.8122 0.0000 0.0000 0.0000 -77050.4658 0.0000 -77050.4658 -77050.4658 0.0000 -4248.6952 -4248.6627 329585.6008 -4248.6952 -4248.6627 PRESSURE: 3574 -4394.75 -66.4463 -46.3421 -66.4463 -4398.84 -5.03449 -46.3421 -5.03449 -3941.45 GPRESSURE: 3574 -4406.04 -67.4614 -46.6077 -67.9305 -4407.48 -4.21217 -47.8099 -5.34873 -3947.5 ENERGY: 3574 2600.9755 3620.2060 5540.1141 9.2611 -91236.2131 2414.8504 0.0000 0.0000 0.0000 -77050.8061 0.0000 -77050.8061 -77050.8061 0.0000 -4245.0158 -4253.6765 329585.6008 -4245.0158 -4253.6765 PRESSURE: 3575 -4386.86 -64.1519 -43.7672 -64.1519 -4389.09 -0.782732 -43.7672 -0.782732 -3940.65 GPRESSURE: 3575 -4414.59 -68.0292 -43.0679 -66.7669 -4413.44 -0.969834 -44.8673 -2.47876 -3963.59 ENERGY: 3575 2597.0103 3621.5691 5540.0626 9.2847 -91231.4205 2415.1029 0.0000 0.0000 0.0000 -77048.3909 0.0000 -77048.3909 -77048.3909 0.0000 -4238.8660 -4263.8737 329585.6008 -4238.8660 -4263.8737 LINE MINIMIZER BRACKET: DX 0.00064367 0.00128734 DU -0.340347 2.4152 DUDX -1406.11 233.054 3509.05 PRESSURE: 3576 -4395.42 -66.6312 -46.5286 -66.6312 -4399.65 -5.37196 -46.5286 -5.37196 -3941.57 GPRESSURE: 3576 -4405.4 -67.4271 -46.8693 -68.0286 -4407.03 -4.47222 -48.0258 -5.57992 -3946.28 ENERGY: 3576 2601.4031 3620.1394 5540.1197 9.2608 -91236.5817 2414.8407 0.0000 0.0000 0.0000 -77050.8179 0.0000 -77050.8179 -77050.8179 0.0000 -4245.5490 -4252.9027 329585.6008 -4245.5490 -4252.9027 LINE MINIMIZER BRACKET: DX 0.000545214 9.84559e-05 DU -0.352159 0.0118119 DUDX -1406.11 -17.6391 233.054 PRESSURE: 3577 -4395.36 -66.6157 -46.5053 -66.6157 -4399.57 -5.33815 -46.5053 -5.33815 -3941.57 GPRESSURE: 3577 -4405.46 -67.4338 -46.8382 -68.0217 -4407.07 -4.4461 -47.9998 -5.55681 -3946.4 ENERGY: 3577 2601.3595 3620.1458 5540.1191 9.2609 -91236.5451 2414.8416 0.0000 0.0000 0.0000 -77050.8182 0.0000 -77050.8182 -77050.8182 0.0000 -4245.4956 -4252.9805 329585.6008 -4245.4956 -4252.9805 LINE MINIMIZER BRACKET: DX 9.84559e-06 8.86103e-05 DU -0.000242261 0.0120542 DUDX -17.6391 7.4318 233.054 PRESSURE: 3578 -4395.36 -66.6178 -46.5075 -66.6178 -4399.57 -5.34192 -46.5075 -5.34192 -3941.57 GPRESSURE: 3578 -4405.46 -67.4334 -46.8413 -68.0227 -4407.07 -4.44899 -48.0024 -5.55933 -3946.39 ENERGY: 3578 2601.3646 3620.1451 5540.1192 9.2609 -91236.5494 2414.8415 0.0000 0.0000 0.0000 -77050.8182 0.0000 -77050.8182 -77050.8182 0.0000 -4245.5019 -4252.9715 329585.6008 -4245.5019 -4252.9715 LINE MINIMIZER BRACKET: DX 8.70365e-06 1.14194e-06 DU -0.000260365 1.81041e-05 DUDX -17.6391 4.52424 7.4318 PRESSURE: 3579 -4395.37 -66.6194 -46.5092 -66.6194 -4399.58 -5.34479 -46.5092 -5.34479 -3941.57 GPRESSURE: 3579 -4405.45 -67.433 -46.8437 -68.0236 -4407.07 -4.45118 -48.0044 -5.56129 -3946.38 ENERGY: 3579 2601.3684 3620.1445 5540.1192 9.2608 -91236.5527 2414.8414 0.0000 0.0000 0.0000 -77050.8183 0.0000 -77050.8183 -77050.8183 0.0000 -4245.5066 -4252.9647 329585.6008 -4245.5066 -4252.9647 LINE MINIMIZER BRACKET: DX 7.83328e-06 8.70365e-07 DU -0.000313937 5.3572e-05 DUDX -17.6391 2.30806 4.52424 LINE MINIMIZER REDUCING GRADIENT FROM 3330.33 TO 3.33033 PRESSURE: 3580 -4391.05 -64.8756 -46.6688 -64.8756 -4396.47 -7.26779 -46.6688 -7.26779 -3929.77 GPRESSURE: 3580 -4403.84 -66.0251 -46.5777 -66.4451 -4407.97 -6.37145 -48.3354 -7.58668 -3941.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2599.0528 3619.7271 5540.0830 9.2381 -91235.1801 2414.8853 0.0000 0.0000 0.0000 -77052.1938 0.0000 -77052.1938 -77052.1938 0.0000 -4239.0964 -4250.9845 329585.6008 -4239.0964 -4250.9845 PRESSURE: 3581 -4387.17 -63.189 -46.7962 -63.189 -4393.77 -9.21436 -46.7962 -9.21436 -3918.43 GPRESSURE: 3581 -4402.35 -64.6791 -46.2871 -64.9256 -4408.96 -8.32519 -48.6421 -9.64648 -3936.05 ENERGY: 3581 2597.4348 3619.5563 5540.0620 9.2357 -91233.8700 2414.9832 0.0000 0.0000 0.0000 -77052.5982 0.0000 -77052.5982 -77052.5982 0.0000 -4233.1199 -4249.1212 329585.6008 -4233.1199 -4249.1212 PRESSURE: 3582 -4380.49 -59.7153 -47.0773 -59.7153 -4389.43 -13.0986 -47.0773 -13.0986 -3896.83 GPRESSURE: 3582 -4399.5 -61.9019 -45.7597 -61.7967 -4411.05 -12.2521 -49.3111 -13.7876 -3926.01 ENERGY: 3582 2596.2891 3619.9548 5540.0654 9.2916 -91231.2508 2415.3406 0.0000 0.0000 0.0000 -77050.3093 0.0000 -77050.3093 -77050.3093 0.0000 -4222.2496 -4245.5207 329585.6008 -4222.2496 -4245.5207 LINE MINIMIZER BRACKET: DX 0.000574937 0.00114987 DU -0.404413 2.28891 DUDX -1546.66 235.897 3798.4 PRESSURE: 3583 -4387.62 -63.398 -46.7877 -63.398 -4394.06 -8.96749 -46.7877 -8.96749 -3919.84 GPRESSURE: 3583 -4402.52 -64.845 -46.3304 -65.1131 -4408.81 -8.0758 -48.6097 -9.38551 -3936.69 ENERGY: 3583 2597.5997 3619.5642 5540.0638 9.2349 -91234.0232 2414.9679 0.0000 0.0000 0.0000 -77052.5927 0.0000 -77052.5927 -77052.5927 0.0000 -4233.8373 -4249.3406 329585.6008 -4233.8373 -4249.3406 LINE MINIMIZER BRACKET: DX 7.2195e-05 0.00114987 DU -0.00543229 2.28891 DUDX 12.1238 235.897 3798.4 PRESSURE: 3584 -4387.17 -63.189 -46.7962 -63.189 -4393.77 -9.21436 -46.7962 -9.21436 -3918.43 GPRESSURE: 3584 -4402.35 -64.6791 -46.2871 -64.9256 -4408.96 -8.32519 -48.6421 -9.64648 -3936.05 ENERGY: 3584 2597.4348 3619.5563 5540.0620 9.2357 -91233.8700 2414.9832 0.0000 0.0000 0.0000 -77052.5982 0.0000 -77052.5982 -77052.5982 0.0000 -4233.1199 -4249.1212 329585.6008 -4233.1199 -4249.1212 LINE MINIMIZER REDUCING GRADIENT FROM 3304.73 TO 3.30473 PRESSURE: 3585 -4404.33 -67.0851 -47.6384 -67.0851 -4408.97 -8.62572 -47.6384 -8.62572 -3934.94 GPRESSURE: 3585 -4408.87 -67.7029 -46.6081 -68.1939 -4415 -8.34352 -48.9523 -9.66916 -3942.68 ENERGY: 3585 2599.4298 3620.2285 5540.0142 9.2477 -91238.1398 2415.3134 0.0000 0.0000 0.0000 -77053.9063 0.0000 -77053.9063 -77053.9063 0.0000 -4249.4147 -4255.5194 329585.6008 -4249.4147 -4255.5194 PRESSURE: 3586 -4421.87 -71.0293 -48.4507 -71.0293 -4424.49 -8.00737 -48.4507 -8.00737 -3951.81 GPRESSURE: 3586 -4415.44 -70.7843 -46.9056 -71.5169 -4421.01 -8.34254 -49.2429 -9.66407 -3949.36 ENERGY: 3586 2602.1157 3621.1321 5539.9800 9.2759 -91242.4004 2415.6999 0.0000 0.0000 0.0000 -77054.1967 0.0000 -77054.1967 -77054.1967 0.0000 -4266.0554 -4261.9385 329585.6008 -4266.0554 -4261.9385 PRESSURE: 3587 -4458.12 -78.844 -50.1021 -78.844 -4456.63 -6.76179 -50.1021 -6.76179 -3986.63 GPRESSURE: 3587 -4428.81 -76.9018 -47.5335 -78.1062 -4433.17 -8.34692 -49.8697 -9.66763 -3962.8 ENERGY: 3587 2609.5646 3623.6335 5539.9518 9.3809 -91250.9662 2416.6422 0.0000 0.0000 0.0000 -77051.7932 0.0000 -77051.7932 -77051.7932 0.0000 -4300.4598 -4274.9273 329585.6008 -4300.4598 -4274.9273 LINE MINIMIZER BRACKET: DX 0.000543492 0.00108698 DU -0.290473 2.40359 DUDX -1465.52 375.234 4062.74 PRESSURE: 3588 -4418.22 -70.2226 -48.2858 -70.2226 -4421.26 -8.12864 -48.2858 -8.12864 -3948.3 GPRESSURE: 3588 -4414.09 -70.1546 -46.8454 -70.8379 -4419.77 -8.3371 -49.1837 -9.65938 -3947.98 ENERGY: 3588 2601.5052 3620.9268 5539.9860 9.2687 -91241.5212 2415.6156 0.0000 0.0000 0.0000 -77054.2190 0.0000 -77054.2190 -77054.2190 0.0000 -4262.5937 -4260.6117 329585.6008 -4262.5937 -4260.6117 LINE MINIMIZER BRACKET: DX 0.000431401 0.000112091 DU -0.312693 0.0222192 DUDX -1465.52 -4.64119 375.234 PRESSURE: 3589 -4418.59 -70.3064 -48.3035 -70.3064 -4421.6 -8.12122 -48.3035 -8.12122 -3948.65 GPRESSURE: 3589 -4414.22 -70.2205 -46.8524 -70.9087 -4419.91 -8.34238 -49.1908 -9.66492 -3948.11 ENERGY: 3589 2601.5649 3620.9469 5539.9853 9.2694 -91241.6133 2415.6239 0.0000 0.0000 0.0000 -77054.2228 0.0000 -77054.2228 -77054.2228 0.0000 -4262.9440 -4260.7491 329585.6008 -4262.9440 -4260.7491 LINE MINIMIZER BRACKET: DX 1.12091e-05 0.000100882 DU -0.00387142 0.0260906 DUDX -4.64119 33.3293 375.234 PRESSURE: 3590 -4418.55 -70.2983 -48.3018 -70.2983 -4421.56 -8.12249 -48.3018 -8.12249 -3948.61 GPRESSURE: 3590 -4414.21 -70.2142 -46.8517 -70.902 -4419.9 -8.34238 -49.1902 -9.66492 -3948.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2601.5589 3620.9449 5539.9854 9.2693 -91241.6045 2415.6231 0.0000 0.0000 0.0000 -77054.2228 0.0000 -77054.2228 -77054.2228 0.0000 -4262.9094 -4260.7358 329585.6008 -4262.9094 -4260.7358 LINE MINIMIZER BRACKET: DX 1.00882e-05 1.12091e-06 DU -0.00388171 1.02883e-05 DUDX -4.64119 29.5315 33.3293 PRESSURE: 3591 -4418.52 -70.2911 -48.3 -70.2911 -4421.53 -8.12364 -48.3 -8.12364 -3948.58 GPRESSURE: 3591 -4414.2 -70.2086 -46.8508 -70.8959 -4419.89 -8.34235 -49.1893 -9.66493 -3948.08 ENERGY: 3591 2601.5535 3620.9431 5539.9855 9.2693 -91241.5971 2415.6223 0.0000 0.0000 0.0000 -77054.2235 0.0000 -77054.2235 -77054.2235 0.0000 -4262.8790 -4260.7245 329585.6008 -4262.8790 -4260.7245 LINE MINIMIZER BRACKET: DX 9.07937e-06 1.00882e-06 DU -0.00448621 0.000604504 DUDX -4.64119 26.1129 29.5315 PRESSURE: 3592 -4418.49 -70.2842 -48.2993 -70.2842 -4421.51 -8.12176 -48.2993 -8.12176 -3948.56 GPRESSURE: 3592 -4414.19 -70.2032 -46.851 -70.8902 -4419.88 -8.33935 -49.1894 -9.66204 -3948.08 ENERGY: 3592 2601.5487 3620.9415 5539.9855 9.2692 -91241.5900 2415.6216 0.0000 0.0000 0.0000 -77054.2234 0.0000 -77054.2234 -77054.2234 0.0000 -4262.8510 -4260.7137 329585.6008 -4262.8510 -4260.7137 LINE MINIMIZER BRACKET: DX 9.07937e-07 1.00882e-06 DU -1.56727e-05 0.000604504 DUDX 23.0416 26.1129 29.5315 PRESSURE: 3593 -4418.52 -70.2911 -48.3 -70.2911 -4421.53 -8.12364 -48.3 -8.12364 -3948.58 GPRESSURE: 3593 -4414.2 -70.2086 -46.8508 -70.8959 -4419.89 -8.34236 -49.1893 -9.66493 -3948.08 ENERGY: 3593 2601.5535 3620.9431 5539.9855 9.2693 -91241.5971 2415.6223 0.0000 0.0000 0.0000 -77054.2234 0.0000 -77054.2234 -77054.2234 0.0000 -4262.8790 -4260.7245 329585.6008 -4262.8790 -4260.7245 LINE MINIMIZER REDUCING GRADIENT FROM 2765.42 TO 2.76542 PRESSURE: 3594 -4421.42 -69.5773 -48.8803 -69.5773 -4424.39 -7.42206 -48.8803 -7.42206 -3955.08 GPRESSURE: 3594 -4410.73 -68.9116 -47.5771 -69.8523 -4416.05 -8.82564 -49.1828 -10.0769 -3947.2 ENERGY: 3594 2604.0465 3620.5353 5539.8636 9.2363 -91244.7647 2415.6238 0.0000 0.0000 0.0000 -77055.4592 0.0000 -77055.4592 -77055.4592 0.0000 -4266.9631 -4257.9942 329585.6008 -4266.9631 -4257.9942 PRESSURE: 3595 -4424.62 -68.8652 -49.422 -68.8652 -4427.56 -6.72486 -49.422 -6.72486 -3961.84 GPRESSURE: 3595 -4407.3 -67.6219 -48.2686 -68.8196 -4412.28 -9.32071 -49.1388 -10.4988 -3946.33 ENERGY: 3595 2607.0885 3620.3152 5539.7489 9.2081 -91247.9443 2415.6657 0.0000 0.0000 0.0000 -77055.9179 0.0000 -77055.9179 -77055.9179 0.0000 -4271.3404 -4255.3004 329585.6008 -4271.3404 -4255.3004 PRESSURE: 3596 -4431.9 -67.4617 -50.5008 -67.4617 -4434.79 -5.34447 -50.5008 -5.34447 -3976.19 GPRESSURE: 3596 -4400.52 -65.087 -49.6448 -66.7843 -4404.85 -10.3475 -49.0534 -11.3657 -3944.67 ENERGY: 3596 2614.8213 3620.4380 5539.5410 9.1663 -91254.3251 2415.8715 0.0000 0.0000 0.0000 -77054.4869 0.0000 -77054.4869 -77054.4869 0.0000 -4280.9577 -4250.0136 329585.6008 -4280.9577 -4250.0136 LINE MINIMIZER BRACKET: DX 0.000590869 0.00118174 DU -0.458643 1.43099 DUDX -1436.34 -106.567 2556.28 PRESSURE: 3597 -4425.29 -68.7207 -49.5225 -68.7207 -4428.22 -6.60724 -49.5225 -6.60724 -3963.25 GPRESSURE: 3597 -4406.61 -67.3632 -48.3984 -68.6128 -4411.52 -9.44306 -49.1228 -10.605 -3946.17 ENERGY: 3597 2607.7628 3620.2937 5539.7269 9.2030 -91248.5824 2415.6790 0.0000 0.0000 0.0000 -77055.9170 0.0000 -77055.9170 -77055.9170 0.0000 -4272.2519 -4254.7676 329585.6008 -4272.2519 -4254.7676 LINE MINIMIZER BRACKET: DX 0.000590869 0.000118174 DU -0.458643 0.000902605 DUDX -1436.34 -106.567 159.6 PRESSURE: 3598 -4424.93 -68.7947 -49.4673 -68.7947 -4427.85 -6.67281 -49.4673 -6.67281 -3962.5 GPRESSURE: 3598 -4406.98 -67.4984 -48.3274 -68.7199 -4411.91 -9.3804 -49.1294 -10.5516 -3946.26 ENERGY: 3598 2607.4004 3620.3042 5539.7386 9.2057 -91248.2399 2415.6717 0.0000 0.0000 0.0000 -77055.9193 0.0000 -77055.9193 -77055.9193 0.0000 -4271.7617 -4255.0493 329585.6008 -4271.7617 -4255.0493 LINE MINIMIZER BRACKET: DX 5.51352e-05 6.30386e-05 DU -0.00138802 0.00229062 DUDX -106.567 17.6294 159.6 PRESSURE: 3599 -4424.86 -68.8047 -49.4523 -68.8047 -4427.79 -6.6867 -49.4523 -6.6867 -3962.36 GPRESSURE: 3599 -4407.03 -67.5195 -48.3095 -68.7361 -4411.98 -9.3713 -49.1255 -10.5436 -3946.27 ENERGY: 3599 2607.3358 3620.3063 5539.7407 9.2062 -91248.1717 2415.6705 0.0000 0.0000 0.0000 -77055.9122 0.0000 -77055.9122 -77055.9122 0.0000 -4271.6662 -4255.0926 329585.6008 -4271.6662 -4255.0926 LINE MINIMIZER BRACKET: DX 1.13541e-05 6.30386e-05 DU -0.00708065 0.00229062 DUDX -7.95055 17.6294 159.6 PRESSURE: 3600 -4424.92 -68.7944 -49.4636 -68.7944 -4427.85 -6.6735 -49.4636 -6.6735 -3962.49 GPRESSURE: 3600 -4406.98 -67.4992 -48.3234 -68.7202 -4411.92 -9.37878 -49.1268 -10.5501 -3946.26 TIMING: 3600 CPU: 519.794, 0.143023/step Wall: 519.794, 0.143023/step, 0.0158914 hours remaining, 2578.503906 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 2607.3939 3620.3044 5539.7388 9.2058 -91248.2314 2415.6716 0.0000 0.0000 0.0000 -77055.9169 0.0000 -77055.9169 -77055.9169 0.0000 -4271.7503 -4255.0518 329585.6008 -4271.7503 -4255.0518 LINE MINIMIZER BRACKET: DX 1.13541e-06 6.30386e-05 DU -0.0023828 0.00229062 DUDX 15.0672 17.6294 159.6 PRESSURE: 3601 -4424.93 -68.7947 -49.4673 -68.7947 -4427.85 -6.67281 -49.4673 -6.67281 -3962.5 GPRESSURE: 3601 -4406.98 -67.4984 -48.3274 -68.7199 -4411.91 -9.3804 -49.1294 -10.5516 -3946.26 ENERGY: 3601 2607.4004 3620.3042 5539.7386 9.2057 -91248.2399 2415.6717 0.0000 0.0000 0.0000 -77055.9193 0.0000 -77055.9193 -77055.9193 0.0000 -4271.7617 -4255.0493 329585.6008 -4271.7617 -4255.0493 LINE MINIMIZER REDUCING GRADIENT FROM 3116.62 TO 3.11662 PRESSURE: 3602 -4421.9 -70.0537 -47.7676 -70.0537 -4423.02 -8.60774 -47.7676 -8.60774 -3952.04 GPRESSURE: 3602 -4410.53 -68.3999 -46.8588 -69.9976 -4413.47 -11.2872 -47.6682 -12.175 -3941.29 ENERGY: 3602 2605.7753 3619.0734 5539.6381 9.1957 -91246.2961 2415.4421 0.0000 0.0000 0.0000 -77057.1716 0.0000 -77057.1716 -77057.1716 0.0000 -4265.6562 -4255.0963 329585.6008 -4265.6562 -4255.0963 PRESSURE: 3603 -4419.09 -71.3393 -46.0084 -71.3393 -4418.45 -10.5946 -46.0084 -10.5946 -3941.97 GPRESSURE: 3603 -4414.04 -69.3334 -45.3365 -71.3057 -4415.03 -13.2533 -46.1532 -13.8592 -3936.44 ENERGY: 3603 2604.6953 3618.0216 5539.5464 9.1964 -91244.3463 2415.2564 0.0000 0.0000 0.0000 -77057.6301 0.0000 -77057.6301 -77057.6301 0.0000 -4259.8349 -4255.1698 329585.6008 -4259.8349 -4255.1698 PRESSURE: 3604 -4414.37 -73.8717 -42.5752 -73.8717 -4410.24 -14.5476 -42.5752 -14.5476 -3922.81 GPRESSURE: 3604 -4421.18 -71.1883 -42.4029 -73.9073 -4418.32 -17.1918 -43.2307 -17.2241 -3926.95 ENERGY: 3604 2604.1679 3616.4566 5539.3890 9.2304 -91240.5103 2415.0173 0.0000 0.0000 0.0000 -77056.2490 0.0000 -77056.2490 -77056.2490 0.0000 -4249.1408 -4255.4851 329585.6008 -4249.1408 -4255.4851 LINE MINIMIZER BRACKET: DX 0.000528868 0.00105774 DU -0.458568 1.38112 DUDX -1632.39 -148.681 2817.77 PRESSURE: 3605 -4418.55 -71.5974 -45.6777 -71.5974 -4417.55 -10.985 -45.6777 -10.985 -3939.98 GPRESSURE: 3605 -4414.73 -69.5224 -45.0556 -71.5708 -4415.33 -13.6409 -45.8733 -14.1897 -3935.46 ENERGY: 3605 2604.5446 3617.8328 5539.5291 9.1979 -91243.9458 2415.2245 0.0000 0.0000 0.0000 -77057.6168 0.0000 -77057.6168 -77057.6168 0.0000 -4258.6933 -4255.1760 329585.6008 -4258.6933 -4255.1760 LINE MINIMIZER BRACKET: DX 0.000528868 0.000105774 DU -0.458568 0.0133358 DUDX -1632.39 -148.681 148.081 PRESSURE: 3606 -4418.94 -71.4067 -45.9229 -71.4067 -4418.21 -10.6884 -45.9229 -10.6884 -3941.44 GPRESSURE: 3606 -4414.22 -69.3823 -45.2646 -71.3752 -4415.12 -13.3468 -46.081 -13.9362 -3936.19 ENERGY: 3606 2604.6524 3617.9698 5539.5417 9.1968 -91244.2430 2415.2476 0.0000 0.0000 0.0000 -77057.6347 0.0000 -77057.6347 -77057.6347 0.0000 -4259.5309 -4255.1772 329585.6008 -4259.5309 -4255.1772 LINE MINIMIZER BRACKET: DX 2.86186e-05 7.71549e-05 DU -0.00456794 0.0179038 DUDX -148.681 -68.3764 148.081 PRESSURE: 3607 -4418.9 -71.4285 -45.8906 -71.4285 -4418.13 -10.7219 -45.8906 -10.7219 -3941.28 GPRESSURE: 3607 -4414.29 -69.3983 -45.2369 -71.3974 -4415.14 -13.38 -46.0527 -13.9649 -3936.1 ENERGY: 3607 2604.6395 3617.9541 5539.5402 9.1969 -91244.2097 2415.2449 0.0000 0.0000 0.0000 -77057.6341 0.0000 -77057.6341 -77057.6341 0.0000 -4259.4359 -4255.1779 329585.6008 -4259.4359 -4255.1779 LINE MINIMIZER BRACKET: DX 2.86186e-05 8.78015e-06 DU -0.00456794 0.000610922 DUDX -148.681 -68.3764 -43.7474 PRESSURE: 3608 -4418.94 -71.4067 -45.9229 -71.4067 -4418.21 -10.6884 -45.9229 -10.6884 -3941.44 GPRESSURE: 3608 -4414.22 -69.3823 -45.2646 -71.3752 -4415.12 -13.3468 -46.081 -13.9362 -3936.19 ENERGY: 3608 2604.6524 3617.9698 5539.5417 9.1968 -91244.2430 2415.2476 0.0000 0.0000 0.0000 -77057.6347 0.0000 -77057.6347 -77057.6347 0.0000 -4259.5309 -4255.1772 329585.6008 -4259.5309 -4255.1772 LINE MINIMIZER REDUCING GRADIENT FROM 3243.37 TO 3.24337 PRESSURE: 3609 -4403.6 -72.0421 -47.1696 -72.0421 -4404.35 -11.0246 -47.1696 -11.0246 -3935.52 GPRESSURE: 3609 -4406.7 -70.2799 -46.5931 -71.9391 -4408.99 -12.5699 -47.456 -12.5615 -3936.18 ENERGY: 3609 2602.1757 3616.5499 5539.4489 9.2333 -91241.6397 2415.2944 0.0000 0.0000 0.0000 -77058.9375 0.0000 -77058.9375 -77058.9375 0.0000 -4247.8225 -4250.6247 329585.6008 -4247.8225 -4250.6247 PRESSURE: 3610 -4388.59 -72.5679 -48.4357 -72.5679 -4390.71 -11.3382 -48.4357 -11.3382 -3929.78 GPRESSURE: 3610 -4399.24 -71.0745 -47.9362 -72.3984 -4402.82 -11.784 -48.8542 -11.1735 -3936.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2600.2208 3615.3007 5539.3645 9.2806 -91238.9982 2415.3837 0.0000 0.0000 0.0000 -77059.4479 0.0000 -77059.4479 -77059.4479 0.0000 -4236.3603 -4246.0545 329585.6008 -4236.3603 -4246.0545 PRESSURE: 3611 -4359.46 -73.7368 -50.8726 -73.7368 -4364.4 -11.9558 -50.8726 -11.9558 -3919.25 GPRESSURE: 3611 -4384.37 -72.7889 -50.5327 -73.4357 -4390.64 -10.2256 -51.5544 -8.42448 -3936.14 ENERGY: 3611 2597.8769 3613.3147 5539.2213 9.4078 -91233.7684 2415.6902 0.0000 0.0000 0.0000 -77058.2575 0.0000 -77058.2575 -77058.2575 0.0000 -4214.3697 -4237.0519 329585.6008 -4214.3697 -4237.0519 LINE MINIMIZER BRACKET: DX 0.00051253 0.00102506 DU -0.510418 1.19042 DUDX -1777.21 -310.416 2625.91 PRESSURE: 3612 -4385.46 -72.6988 -48.7064 -72.6988 -4387.89 -11.4144 -48.7064 -11.4144 -3928.65 GPRESSURE: 3612 -4397.66 -71.2616 -48.224 -72.5153 -4401.53 -11.629 -49.1523 -10.8938 -3936.14 ENERGY: 3612 2599.8751 3615.0590 5539.3478 9.2920 -91238.4552 2415.4079 0.0000 0.0000 0.0000 -77059.4733 0.0000 -77059.4733 -77059.4733 0.0000 -4233.9963 -4245.1106 329585.6008 -4233.9963 -4245.1106 LINE MINIMIZER BRACKET: DX 0.000108102 0.000916959 DU -0.0253602 1.21579 DUDX -310.416 -0.953695 2625.91 LINE MINIMIZER REDUCING GRADIENT FROM 3100.13 TO 3.10013 PRESSURE: 3613 -4394.88 -72.7386 -48.5616 -72.7386 -4396.19 -10.1865 -48.5616 -10.1865 -3930.15 GPRESSURE: 3613 -4401.93 -71.8572 -48.2017 -72.5268 -4404.83 -9.99018 -48.8217 -8.51961 -3935.14 ENERGY: 3613 2601.5551 3615.3849 5539.2678 9.2878 -91242.2680 2416.1129 0.0000 0.0000 0.0000 -77060.6595 0.0000 -77060.6595 -77060.6595 0.0000 -4240.4059 -4247.2990 329585.6008 -4240.4059 -4247.2990 PRESSURE: 3614 -4404.56 -72.7543 -48.421 -72.7543 -4404.81 -8.94679 -48.421 -8.94679 -3931.98 GPRESSURE: 3614 -4406.22 -72.4353 -48.1902 -72.5248 -4408.2 -8.35304 -48.5002 -6.14109 -3934.21 ENERGY: 3614 2603.7408 3615.8680 5539.1938 9.2897 -91246.1027 2416.8572 0.0000 0.0000 0.0000 -77061.1533 0.0000 -77061.1533 -77061.1533 0.0000 -4247.1175 -4249.5433 329585.6008 -4247.1175 -4249.5433 PRESSURE: 3615 -4424.81 -72.8348 -48.0915 -72.8348 -4422.69 -6.41341 -48.0915 -6.41341 -3936.47 GPRESSURE: 3615 -4414.95 -73.6688 -48.1251 -72.5816 -4414.82 -5.05225 -47.8321 -1.35371 -3932.47 ENERGY: 3615 2609.6310 3617.3050 5539.0638 9.3120 -91253.7331 2418.4649 0.0000 0.0000 0.0000 -77059.9564 0.0000 -77059.9564 -77059.9564 0.0000 -4261.3240 -4254.0815 329585.6008 -4261.3240 -4254.0815 LINE MINIMIZER BRACKET: DX 0.000503172 0.00100634 DU -0.493798 1.19692 DUDX -1686.75 -272.404 2561.03 PRESSURE: 3616 -4406.51 -72.7496 -48.3943 -72.7496 -4406.55 -8.70412 -48.3943 -8.70412 -3932.38 GPRESSURE: 3616 -4407.06 -72.5431 -48.1903 -72.5154 -4408.85 -8.03059 -48.4382 -5.67188 -3934.04 ENERGY: 3616 2604.2386 3615.9834 5539.1797 9.2908 -91246.8602 2417.0108 0.0000 0.0000 0.0000 -77061.1568 0.0000 -77061.1568 -77061.1568 0.0000 -4248.4820 -4249.9855 329585.6008 -4248.4820 -4249.9855 LINE MINIMIZER BRACKET: DX 0.000100634 0.000905709 DU -0.00352961 1.20045 DUDX -272.404 10.634 2561.03 PRESSURE: 3617 -4406.29 -72.7567 -48.3911 -72.7567 -4406.36 -8.73409 -48.3911 -8.73409 -3932.34 GPRESSURE: 3617 -4406.97 -72.5374 -48.1845 -72.5227 -4408.79 -8.06942 -48.4387 -5.72818 -3934.07 ENERGY: 3617 2604.1797 3615.9697 5539.1813 9.2907 -91246.7781 2416.9929 0.0000 0.0000 0.0000 -77061.1639 0.0000 -77061.1639 -77061.1639 0.0000 -4248.3296 -4249.9409 329585.6008 -4248.3296 -4249.9409 LINE MINIMIZER BRACKET: DX 8.89279e-05 1.17064e-05 DU -0.0105734 0.00704379 DUDX -272.404 -22.2849 10.634 PRESSURE: 3618 -4406.31 -72.7567 -48.3908 -72.7567 -4406.38 -8.73121 -48.3908 -8.73121 -3932.35 GPRESSURE: 3618 -4406.98 -72.5387 -48.1844 -72.5227 -4408.8 -8.06561 -48.4379 -5.72265 -3934.07 ENERGY: 3618 2604.1856 3615.9710 5539.1811 9.2907 -91246.7870 2416.9947 0.0000 0.0000 0.0000 -77061.1639 0.0000 -77061.1639 -77061.1639 0.0000 -4248.3457 -4249.9462 329585.6008 -4248.3457 -4249.9462 LINE MINIMIZER BRACKET: DX 1.17064e-06 1.05358e-05 DU -4.33721e-05 0.00708717 DUDX -22.2849 -18.9918 10.634 PRESSURE: 3619 -4406.33 -72.7563 -48.3888 -72.7563 -4406.4 -8.72677 -48.3888 -8.72677 -3932.35 GPRESSURE: 3619 -4406.99 -72.5393 -48.1828 -72.5223 -4408.81 -8.06049 -48.4356 -5.71568 -3934.06 ENERGY: 3619 2604.1909 3615.9723 5539.1810 9.2907 -91246.7950 2416.9963 0.0000 0.0000 0.0000 -77061.1639 0.0000 -77061.1639 -77061.1639 0.0000 -4248.3601 -4249.9508 329585.6008 -4248.3601 -4249.9508 LINE MINIMIZER BRACKET: DX 1.17064e-06 1.05358e-06 DU -4.33721e-05 4.22358e-05 DUDX -22.2849 -18.9918 -16.0363 PRESSURE: 3620 -4406.31 -72.7567 -48.3908 -72.7567 -4406.38 -8.73121 -48.3908 -8.73121 -3932.35 GPRESSURE: 3620 -4406.98 -72.5387 -48.1844 -72.5227 -4408.8 -8.06561 -48.4379 -5.72266 -3934.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2604.1856 3615.9710 5539.1811 9.2907 -91246.7870 2416.9947 0.0000 0.0000 0.0000 -77061.1639 0.0000 -77061.1639 -77061.1639 0.0000 -4248.3457 -4249.9462 329585.6008 -4248.3457 -4249.9462 LINE MINIMIZER REDUCING GRADIENT FROM 3143.28 TO 3.14328 PRESSURE: 3621 -4412.58 -73.4882 -47.5038 -73.4882 -4413.19 -8.81225 -47.5038 -8.81225 -3941.62 GPRESSURE: 3621 -4405.5 -73.5202 -47.2253 -73.2196 -4408.23 -9.24187 -47.3605 -6.27274 -3936.83 ENERGY: 3621 2606.1292 3616.9167 5539.0961 9.2680 -91251.7623 2417.9800 0.0000 0.0000 0.0000 -77062.3723 0.0000 -77062.3723 -77062.3723 0.0000 -4255.7957 -4250.1866 329585.6008 -4255.7957 -4250.1866 PRESSURE: 3622 -4419.04 -74.2267 -46.5914 -74.2267 -4420.22 -8.94058 -46.5914 -8.94058 -3951.18 GPRESSURE: 3622 -4403.97 -74.5161 -46.2491 -73.9314 -4407.63 -10.4781 -46.2714 -6.87805 -3939.64 ENERGY: 3622 2608.5065 3618.0051 5539.0170 9.2520 -91256.7101 2418.9994 0.0000 0.0000 0.0000 -77062.9301 0.0000 -77062.9301 -77062.9301 0.0000 -4263.4775 -4250.4165 329585.6008 -4263.4775 -4250.4165 PRESSURE: 3623 -4432.75 -75.6112 -44.6859 -75.6112 -4435.28 -9.15759 -44.6859 -9.15759 -3971.13 GPRESSURE: 3623 -4401 -76.4411 -44.258 -75.2804 -4406.71 -12.93 -44.0469 -8.06626 -3945.38 ENERGY: 3623 2614.5620 3620.6105 5538.8770 9.2403 -91266.6827 2421.1415 0.0000 0.0000 0.0000 -77062.2514 0.0000 -77062.2514 -77062.2514 0.0000 -4279.7225 -4251.0292 329585.6008 -4279.7225 -4251.0292 LINE MINIMIZER BRACKET: DX 0.000485973 0.000971946 DU -0.557778 0.678616 DUDX -1868.74 -593.384 1960.51 PRESSURE: 3624 -4422.08 -74.5353 -46.1596 -74.5353 -4423.59 -8.99464 -46.1596 -8.99464 -3955.66 GPRESSURE: 3624 -4403.27 -74.943 -45.7943 -74.2301 -4407.42 -11.0434 -45.7652 -7.15337 -3940.95 ENERGY: 3624 2609.7441 3618.5530 5538.9827 9.2469 -91258.9968 2419.4793 0.0000 0.0000 0.0000 -77062.9909 0.0000 -77062.9909 -77062.9909 0.0000 -4267.1111 -4250.5457 329585.6008 -4267.1111 -4250.5457 LINE MINIMIZER BRACKET: DX 0.000223267 0.000748679 DU -0.0608249 0.739441 DUDX -593.384 -7.12907 1960.51 PRESSURE: 3625 -4423.11 -74.624 -46.0176 -74.624 -4424.74 -9.01958 -46.0176 -9.01958 -3957.18 GPRESSURE: 3625 -4403.03 -75.0723 -45.6442 -74.3162 -4407.36 -11.2394 -45.597 -7.25246 -3941.39 ENERGY: 3625 2610.1796 3618.7435 5538.9715 9.2455 -91259.7648 2419.6418 0.0000 0.0000 0.0000 -77062.9830 0.0000 -77062.9830 -77062.9830 0.0000 -4268.3434 -4250.5907 329585.6008 -4268.3434 -4250.5907 LINE MINIMIZER BRACKET: DX 0.000223267 7.48679e-05 DU -0.0608249 0.00789786 DUDX -593.384 -7.12907 189.452 PRESSURE: 3626 -4422.19 -74.5466 -46.1489 -74.5466 -4423.7 -8.99397 -46.1489 -8.99397 -3955.81 GPRESSURE: 3626 -4403.25 -74.9584 -45.7829 -74.2412 -4407.41 -11.0599 -45.7517 -7.15997 -3940.99 ENERGY: 3626 2609.7872 3618.5719 5538.9816 9.2468 -91259.0719 2419.4955 0.0000 0.0000 0.0000 -77062.9891 0.0000 -77062.9891 -77062.9891 0.0000 -4267.2321 -4250.5483 329585.6008 -4267.2321 -4250.5483 LINE MINIMIZER BRACKET: DX 0.000223267 7.48679e-06 DU -0.0608249 0.0018002 DUDX -593.384 -7.12907 12.5373 PRESSURE: 3627 -4422.09 -74.5364 -46.1582 -74.5364 -4423.6 -8.99486 -46.1582 -8.99486 -3955.67 GPRESSURE: 3627 -4403.27 -74.9445 -45.7928 -74.2311 -4407.42 -11.0453 -45.7635 -7.15435 -3940.95 ENERGY: 3627 2609.7484 3618.5549 5538.9826 9.2469 -91259.0045 2419.4809 0.0000 0.0000 0.0000 -77062.9909 0.0000 -77062.9909 -77062.9909 0.0000 -4267.1234 -4250.5462 329585.6008 -4267.1234 -4250.5462 LINE MINIMIZER BRACKET: DX 0.000223267 7.48679e-07 DU -0.0608249 2.84559e-05 DUDX -593.384 -7.12907 -5.163 PRESSURE: 3628 -4422.08 -74.5353 -46.1596 -74.5353 -4423.59 -8.99464 -46.1596 -8.99464 -3955.66 GPRESSURE: 3628 -4403.27 -74.943 -45.7943 -74.2301 -4407.42 -11.0434 -45.7652 -7.15337 -3940.95 ENERGY: 3628 2609.7441 3618.5530 5538.9827 9.2469 -91258.9968 2419.4793 0.0000 0.0000 0.0000 -77062.9909 0.0000 -77062.9909 -77062.9909 0.0000 -4267.1111 -4250.5457 329585.6008 -4267.1111 -4250.5457 LINE MINIMIZER REDUCING GRADIENT FROM 3045.94 TO 3.04594 PRESSURE: 3629 -4417.49 -74.4041 -46.3844 -74.4041 -4418.96 -9.75784 -46.3844 -9.75784 -3950.87 GPRESSURE: 3629 -4404.67 -75.1885 -45.9757 -74.6638 -4407.75 -12.4694 -45.7683 -8.28696 -3940.45 ENERGY: 3629 2607.0872 3618.8341 5538.8767 9.2664 -91258.3308 2420.0934 0.0000 0.0000 0.0000 -77064.1729 0.0000 -77064.1729 -77064.1729 0.0000 -4262.4384 -4250.9575 329585.6008 -4262.4384 -4250.9575 PRESSURE: 3630 -4413.21 -74.2338 -46.5282 -74.2338 -4414.53 -10.5305 -46.5282 -10.5305 -3946.3 GPRESSURE: 3630 -4406.15 -75.4009 -46.0851 -75.062 -4408.06 -13.9207 -45.6964 -9.44153 -3939.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2604.7992 3619.2493 5538.7772 9.2928 -91257.6640 2420.7377 0.0000 0.0000 0.0000 -77064.8078 0.0000 -77064.8078 -77064.8078 0.0000 -4258.0106 -4251.3864 329585.6008 -4258.0106 -4251.3864 PRESSURE: 3631 -4405.32 -73.9389 -46.9029 -73.9389 -4406.48 -12.1045 -46.9029 -12.1045 -3937.92 GPRESSURE: 3631 -4409.08 -75.8849 -46.3962 -75.9044 -4408.8 -16.8859 -45.6528 -11.8172 -3939.05 ENERGY: 3631 2601.3290 3620.4822 5538.5972 9.3660 -91256.3429 2422.1175 0.0000 0.0000 0.0000 -77064.4509 0.0000 -77064.4509 -77064.4509 0.0000 -4249.9075 -4252.3099 329585.6008 -4249.9075 -4252.3099 LINE MINIMIZER BRACKET: DX 0.000479211 0.000958422 DU -0.634892 0.356931 DUDX -1912.66 -779.058 1489.54 PRESSURE: 3632 -4410.47 -74.138 -46.67 -74.138 -4411.68 -11.0571 -46.67 -11.0571 -3943.35 GPRESSURE: 3632 -4407.17 -75.5658 -46.2029 -75.3496 -4408.29 -14.9126 -45.695 -10.2348 -3939.63 ENERGY: 3632 2603.4602 3619.6064 5538.7134 9.3145 -91257.2233 2421.1908 0.0000 0.0000 0.0000 -77064.9379 0.0000 -77064.9379 -77064.9379 0.0000 -4255.1666 -4251.6976 329585.6008 -4255.1666 -4251.6976 LINE MINIMIZER BRACKET: DX 0.000324222 0.0006342 DU -0.130104 0.487034 DUDX -779.058 -11.8895 1489.54 PRESSURE: 3633 -4409.93 -74.1206 -46.678 -74.1206 -4411.15 -11.1603 -46.678 -11.1603 -3942.77 GPRESSURE: 3633 -4407.36 -75.5989 -46.2075 -75.4073 -4408.35 -15.1069 -45.6756 -10.3913 -3939.55 ENERGY: 3633 2603.2180 3619.6834 5538.7013 9.3191 -91257.1323 2421.2811 0.0000 0.0000 0.0000 -77064.9294 0.0000 -77064.9294 -77064.9294 0.0000 -4254.6179 -4251.7541 329585.6008 -4254.6179 -4251.7541 LINE MINIMIZER BRACKET: DX 0.000324222 6.342e-05 DU -0.130104 0.00854483 DUDX -779.058 -11.8895 138.205 PRESSURE: 3634 -4410.41 -74.1352 -46.6721 -74.1352 -4411.63 -11.0679 -46.6721 -11.0679 -3943.29 GPRESSURE: 3634 -4407.19 -75.568 -46.2043 -75.3546 -4408.29 -14.9325 -45.6944 -10.2506 -3939.62 ENERGY: 3634 2603.4357 3619.6140 5538.7122 9.3150 -91257.2123 2421.1998 0.0000 0.0000 0.0000 -77064.9357 0.0000 -77064.9357 -77064.9357 0.0000 -4255.1094 -4251.7012 329585.6008 -4255.1094 -4251.7012 LINE MINIMIZER BRACKET: DX 0.000324222 6.342e-06 DU -0.130104 0.00223754 DUDX -779.058 -11.8895 3.10871 PRESSURE: 3635 -4410.46 -74.1378 -46.6703 -74.1378 -4411.68 -11.0582 -46.6703 -11.0582 -3943.34 GPRESSURE: 3635 -4407.17 -75.5662 -46.2032 -75.3501 -4408.29 -14.9146 -45.695 -10.2364 -3939.63 ENERGY: 3635 2603.4577 3619.6071 5538.7133 9.3146 -91257.2226 2421.1917 0.0000 0.0000 0.0000 -77064.9381 0.0000 -77064.9381 -77064.9381 0.0000 -4255.1613 -4251.6984 329585.6008 -4255.1613 -4251.6984 LINE MINIMIZER BRACKET: DX 6.342e-07 5.7078e-06 DU -0.000176361 0.0024139 DUDX -11.8895 -10.3885 3.10871 PRESSURE: 3636 -4410.46 -74.1376 -46.6706 -74.1376 -4411.67 -11.0591 -46.6706 -11.0591 -3943.34 GPRESSURE: 3636 -4407.17 -75.5665 -46.2034 -75.3506 -4408.29 -14.9163 -45.6951 -10.2378 -3939.63 ENERGY: 3636 2603.4555 3619.6078 5538.7132 9.3146 -91257.2218 2421.1925 0.0000 0.0000 0.0000 -77064.9381 0.0000 -77064.9381 -77064.9381 0.0000 -4255.1565 -4251.6990 329585.6008 -4255.1565 -4251.6990 LINE MINIMIZER BRACKET: DX 5.7078e-07 5.13702e-06 DU -6.29301e-05 0.00247683 DUDX -10.3885 -9.03777 3.10871 PRESSURE: 3637 -4410.45 -74.1375 -46.6708 -74.1375 -4411.67 -11.06 -46.6708 -11.06 -3943.33 GPRESSURE: 3637 -4407.18 -75.5667 -46.2036 -75.3511 -4408.29 -14.9179 -45.6951 -10.2391 -3939.63 ENERGY: 3637 2603.4535 3619.6084 5538.7131 9.3147 -91257.2212 2421.1933 0.0000 0.0000 0.0000 -77064.9382 0.0000 -77064.9382 -77064.9382 0.0000 -4255.1521 -4251.6995 329585.6008 -4255.1521 -4251.6995 LINE MINIMIZER BRACKET: DX 5.13702e-07 4.62332e-06 DU -3.03678e-05 0.0025072 DUDX -9.03777 -7.82206 3.10871 PRESSURE: 3638 -4410.45 -74.1362 -46.671 -74.1362 -4411.66 -11.0597 -46.671 -11.0597 -3943.33 GPRESSURE: 3638 -4407.18 -75.5658 -46.2038 -75.3507 -4408.29 -14.9183 -45.6951 -10.2391 -3939.63 ENERGY: 3638 2603.4517 3619.6090 5538.7130 9.3147 -91257.2198 2421.1939 0.0000 0.0000 0.0000 -77064.9375 0.0000 -77064.9375 -77064.9375 0.0000 -4255.1473 -4251.6991 329585.6008 -4255.1473 -4251.6991 LINE MINIMIZER BRACKET: DX 5.13702e-07 4.62332e-07 DU -3.03678e-05 0.000712612 DUDX -9.03777 -7.82206 -6.73391 PRESSURE: 3639 -4410.45 -74.1375 -46.6708 -74.1375 -4411.67 -11.06 -46.6708 -11.06 -3943.33 GPRESSURE: 3639 -4407.18 -75.5667 -46.2036 -75.3511 -4408.29 -14.9179 -45.6951 -10.2391 -3939.63 ENERGY: 3639 2603.4535 3619.6084 5538.7131 9.3147 -91257.2212 2421.1933 0.0000 0.0000 0.0000 -77064.9382 0.0000 -77064.9382 -77064.9382 0.0000 -4255.1521 -4251.6995 329585.6008 -4255.1521 -4251.6995 LINE MINIMIZER REDUCING GRADIENT FROM 3139.57 TO 3.13957 PRESSURE: 3640 -4402.47 -72.5008 -47.1093 -72.5008 -4403.31 -10.3498 -47.1093 -10.3498 -3930.26 GPRESSURE: 3640 -4406.51 -74.2664 -46.3934 -73.9665 -4406.59 -14.1544 -45.9373 -9.57598 -3934.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2601.2409 3619.2937 5538.6130 9.3220 -91256.1156 2421.5789 0.0000 0.0000 0.0000 -77066.0672 0.0000 -77066.0672 -77066.0672 0.0000 -4245.3448 -4249.1226 329585.6008 -4245.3448 -4249.1226 PRESSURE: 3641 -4394.82 -70.8955 -47.6286 -70.8955 -4395.23 -9.57963 -47.6286 -9.57963 -3917.49 GPRESSURE: 3641 -4405.95 -73.0022 -46.669 -72.6124 -4404.96 -13.3418 -46.2642 -8.8601 -3928.98 ENERGY: 3641 2599.4449 3619.1126 5538.5197 9.3360 -91255.0539 2421.9919 0.0000 0.0000 0.0000 -77066.6488 0.0000 -77066.6488 -77066.6488 0.0000 -4235.8457 -4246.6304 329585.6008 -4235.8457 -4246.6304 PRESSURE: 3642 -4380.27 -67.6321 -48.5899 -67.6321 -4379.84 -8.11651 -48.5899 -8.11651 -3892.79 GPRESSURE: 3642 -4404.88 -70.4207 -47.1408 -69.8578 -4401.8 -11.8281 -46.8503 -7.53535 -3918.61 ENERGY: 3642 2597.1030 3619.1508 5538.3537 9.3841 -91252.9444 2422.9011 0.0000 0.0000 0.0000 -77066.0518 0.0000 -77066.0518 -77066.0518 0.0000 -4217.6340 -4241.7631 329585.6008 -4217.6340 -4241.7631 LINE MINIMIZER BRACKET: DX 0.000459304 0.000918607 DU -0.581637 0.596992 DUDX -1858.47 -576.866 1988.68 PRESSURE: 3643 -4391.32 -70.0997 -47.8465 -70.0997 -4391.54 -9.25678 -47.8465 -9.25678 -3911.62 GPRESSURE: 3643 -4405.7 -72.3667 -46.7696 -71.9359 -4404.23 -13.0013 -46.3918 -8.56556 -3926.56 ENERGY: 3643 2598.7444 3619.0736 5538.4782 9.3449 -91254.5762 2422.1956 0.0000 0.0000 0.0000 -77066.7395 0.0000 -77066.7395 -77066.7395 0.0000 -4231.4930 -4245.4958 329585.6008 -4231.4930 -4245.4958 LINE MINIMIZER BRACKET: DX 0.000215982 0.000702625 DU -0.0907118 0.687704 DUDX -576.866 26.0734 1988.68 PRESSURE: 3644 -4391.67 -70.18 -47.8392 -70.18 -4391.91 -9.28999 -47.8392 -9.28999 -3912.21 GPRESSURE: 3644 -4405.74 -72.431 -46.7734 -72.0037 -4404.3 -13.0361 -46.3931 -8.59565 -3926.8 ENERGY: 3644 2598.8103 3619.0761 5538.4823 9.3439 -91254.6277 2422.1750 0.0000 0.0000 0.0000 -77066.7401 0.0000 -77066.7401 -77066.7401 0.0000 -4231.9301 -4245.6129 329585.6008 -4231.9301 -4245.6129 LINE MINIMIZER BRACKET: DX 0.000194384 2.15982e-05 DU -0.0912967 0.000584915 DUDX -576.866 -34.1921 26.0734 PRESSURE: 3645 -4391.57 -70.1574 -47.8385 -70.1574 -4391.81 -9.27901 -47.8385 -9.27901 -3912.04 GPRESSURE: 3645 -4405.72 -72.4126 -46.7698 -71.9847 -4404.28 -13.0248 -46.3902 -8.5852 -3926.73 ENERGY: 3645 2598.7918 3619.0754 5538.4811 9.3442 -91254.6134 2422.1807 0.0000 0.0000 0.0000 -77066.7401 0.0000 -77066.7401 -77066.7401 0.0000 -4231.8082 -4245.5804 329585.6008 -4231.8082 -4245.5804 LINE MINIMIZER BRACKET: DX 0.000194384 6.02613e-06 DU -0.0912967 7.08604e-06 DUDX -576.866 -34.1921 -17.3835 PRESSURE: 3646 -4391.67 -70.18 -47.8392 -70.18 -4391.91 -9.28999 -47.8392 -9.28999 -3912.21 GPRESSURE: 3646 -4405.74 -72.431 -46.7734 -72.0038 -4404.3 -13.0361 -46.3931 -8.59564 -3926.8 ENERGY: 3646 2598.8103 3619.0761 5538.4823 9.3439 -91254.6277 2422.1750 0.0000 0.0000 0.0000 -77066.7401 0.0000 -77066.7401 -77066.7401 0.0000 -4231.9301 -4245.6129 329585.6008 -4231.9301 -4245.6129 LINE MINIMIZER REDUCING GRADIENT FROM 3375.7 TO 3.3757 PRESSURE: 3647 -4396.3 -70.6869 -46.9408 -70.6869 -4395.81 -10.3527 -46.9408 -10.3527 -3920.97 GPRESSURE: 3647 -4406.93 -72.7568 -45.7861 -71.6429 -4405.05 -13.5512 -45.4189 -9.74672 -3931.59 ENERGY: 3647 2599.9395 3619.7068 5538.4122 9.3302 -91258.0460 2422.7275 0.0000 0.0000 0.0000 -77067.9299 0.0000 -77067.9299 -77067.9299 0.0000 -4237.6924 -4247.8546 329585.6008 -4237.6924 -4247.8546 PRESSURE: 3648 -4401.13 -71.1847 -46.0633 -71.1847 -4399.94 -11.4778 -46.0633 -11.4778 -3929.97 GPRESSURE: 3648 -4408.09 -73.0756 -44.8241 -71.2696 -4405.77 -14.1448 -44.4698 -10.9758 -3936.37 ENERGY: 3648 2601.5067 3620.4862 5538.3492 9.3222 -91261.4213 2423.3069 0.0000 0.0000 0.0000 -77068.4500 0.0000 -77068.4500 -77068.4500 0.0000 -4243.6793 -4250.0793 329585.6008 -4243.6793 -4250.0793 PRESSURE: 3649 -4411.74 -72.1803 -44.3534 -72.1803 -4409.05 -13.6059 -44.3534 -13.6059 -3948.96 GPRESSURE: 3649 -4410.61 -73.7219 -42.9559 -70.5155 -4407.36 -15.2479 -42.6267 -13.3566 -3946.23 ENERGY: 3649 2605.9563 3622.4918 5538.2449 9.3242 -91268.2611 2424.5472 0.0000 0.0000 0.0000 -77067.6966 0.0000 -77067.6966 -77067.6966 0.0000 -4256.5819 -4254.7329 329585.6008 -4256.5819 -4254.7329 LINE MINIMIZER BRACKET: DX 0.000435065 0.00087013 DU -0.520131 0.753453 DUDX -1940.35 -503.33 2376.62 PRESSURE: 3650 -4403.02 -71.3843 -45.7561 -71.3843 -4401.52 -11.848 -45.7561 -11.848 -3933.4 GPRESSURE: 3650 -4408.56 -73.2097 -44.4873 -71.1481 -4406.05 -14.3205 -44.1384 -11.389 -3938.19 TIMING: 3650 CPU: 526.912, 0.14235/step Wall: 526.912, 0.14235/step, 0.0138396 hours remaining, 2578.140625 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 2602.1930 3620.8101 5538.3279 9.3208 -91262.6862 2423.5267 0.0000 0.0000 0.0000 -77068.5077 0.0000 -77068.5077 -77068.5077 0.0000 -4245.9773 -4250.9341 329585.6008 -4245.9773 -4250.9341 LINE MINIMIZER BRACKET: DX 0.000159929 0.000710201 DU -0.0576526 0.811106 DUDX -503.33 25.3903 2376.62 PRESSURE: 3651 -4402.83 -71.3643 -45.787 -71.3643 -4401.36 -11.8112 -45.787 -11.8112 -3933.06 GPRESSURE: 3651 -4408.52 -73.197 -44.5215 -71.1603 -4406.02 -14.3031 -44.172 -11.3491 -3938.01 ENERGY: 3651 2602.1217 3620.7768 5538.3300 9.3209 -91262.5621 2423.5045 0.0000 0.0000 0.0000 -77068.5081 0.0000 -77068.5081 -77068.5081 0.0000 -4245.7486 -4250.8514 329585.6008 -4245.7486 -4250.8514 LINE MINIMIZER BRACKET: DX 0.000143936 1.59929e-05 DU -0.0580561 0.000403439 DUDX -503.33 -27.4892 25.3903 PRESSURE: 3652 -4402.87 -71.3673 -45.7787 -71.3673 -4401.39 -11.8203 -45.7787 -11.8203 -3933.14 GPRESSURE: 3652 -4408.53 -73.1983 -44.5125 -71.1544 -4406.02 -14.3076 -44.1631 -11.3592 -3938.06 ENERGY: 3652 2602.1402 3620.7855 5538.3295 9.3209 -91262.5906 2423.5103 0.0000 0.0000 0.0000 -77068.5042 0.0000 -77068.5042 -77068.5042 0.0000 -4245.8037 -4250.8685 329585.6008 -4245.8037 -4250.8685 LINE MINIMIZER BRACKET: DX 0.000143936 4.16988e-06 DU -0.0580561 0.00389848 DUDX -503.33 -27.4892 -13.7063 PRESSURE: 3653 -4402.83 -71.3643 -45.787 -71.3643 -4401.36 -11.8112 -45.787 -11.8112 -3933.06 GPRESSURE: 3653 -4408.52 -73.197 -44.5215 -71.1603 -4406.02 -14.3031 -44.172 -11.3491 -3938.01 ENERGY: 3653 2602.1217 3620.7768 5538.3300 9.3209 -91262.5621 2423.5045 0.0000 0.0000 0.0000 -77068.5081 0.0000 -77068.5081 -77068.5081 0.0000 -4245.7486 -4250.8514 329585.6008 -4245.7486 -4250.8514 LINE MINIMIZER REDUCING GRADIENT FROM 2965.49 TO 2.96549 PRESSURE: 3654 -4410.28 -71.601 -45.943 -71.601 -4406.02 -12.3955 -45.943 -12.3955 -3938.16 GPRESSURE: 3654 -4408.72 -73.0854 -45.0806 -70.6509 -4403.51 -14.0915 -44.7095 -11.8751 -3935.77 ENERGY: 3654 2604.2589 3621.3177 5538.3124 9.2770 -91266.8022 2423.9750 0.0000 0.0000 0.0000 -77069.6611 0.0000 -77069.6611 -77069.6611 0.0000 -4251.4870 -4249.3301 329585.6008 -4251.4870 -4249.3301 PRESSURE: 3655 -4417.86 -71.7974 -46.0817 -71.7974 -4410.85 -12.9513 -46.0817 -12.9513 -3943.44 GPRESSURE: 3655 -4408.84 -72.9352 -45.6219 -70.1057 -4400.93 -13.8605 -45.2324 -12.3868 -3933.5 ENERGY: 3655 2606.7167 3621.9813 5538.3011 9.2381 -91270.9754 2424.4674 0.0000 0.0000 0.0000 -77070.2708 0.0000 -77070.2708 -77070.2708 0.0000 -4257.3837 -4247.7566 329585.6008 -4257.3837 -4247.7566 PRESSURE: 3656 -4433.84 -72.1991 -46.3655 -72.1991 -4421.22 -14.0228 -46.3655 -14.0228 -3954.63 GPRESSURE: 3656 -4409.26 -72.6629 -46.7187 -69.0303 -4395.87 -13.3954 -46.2923 -13.3982 -3928.96 ENERGY: 3656 2612.5952 3623.6765 5538.2973 9.1754 -91279.3297 2425.5186 0.0000 0.0000 0.0000 -77070.0667 0.0000 -77070.0667 -77070.0667 0.0000 -4269.8968 -4244.6968 329585.6008 -4269.8968 -4244.6968 LINE MINIMIZER BRACKET: DX 0.000453273 0.000906546 DU -0.609705 0.20407 DUDX -1914.45 -862.176 1247.01 PRESSURE: 3657 -4424.14 -71.9655 -46.2318 -71.9655 -4414.86 -13.4029 -46.2318 -13.4029 -3947.81 GPRESSURE: 3657 -4409.06 -72.8318 -46.0929 -69.6878 -4398.93 -13.6956 -45.6896 -12.8076 -3931.73 ENERGY: 3657 2608.8937 3622.5947 5538.2966 9.2108 -91274.3233 2424.8735 0.0000 0.0000 0.0000 -77070.4540 0.0000 -77070.4540 -77070.4540 0.0000 -4262.2734 -4246.5727 329585.6008 -4262.2734 -4246.5727 LINE MINIMIZER BRACKET: DX 0.000359429 0.000547117 DU -0.183236 0.387306 DUDX -862.176 -26.7584 1247.01 PRESSURE: 3658 -4425.08 -72 -46.2418 -72 -4415.49 -13.4832 -46.2418 -13.4832 -3948.47 GPRESSURE: 3658 -4409.06 -72.8255 -46.1521 -69.6331 -4398.63 -13.6828 -45.7469 -12.8841 -3931.44 ENERGY: 3658 2609.2427 3622.6948 5538.2963 9.2069 -91274.8172 2424.9366 0.0000 0.0000 0.0000 -77070.4399 0.0000 -77070.4399 -77070.4399 0.0000 -4263.0123 -4246.3753 329585.6008 -4263.0123 -4246.3753 LINE MINIMIZER BRACKET: DX 0.000359429 5.47117e-05 DU -0.183236 0.0141451 DUDX -862.176 -26.7584 100.506 PRESSURE: 3659 -4424.23 -71.9664 -46.2338 -71.9664 -4414.93 -13.4097 -46.2338 -13.4097 -3947.88 GPRESSURE: 3659 -4409.05 -72.8284 -46.1002 -69.6796 -4398.9 -13.693 -45.6965 -12.8143 -3931.71 ENERGY: 3659 2608.9284 3622.6046 5538.2966 9.2104 -91274.3724 2424.8798 0.0000 0.0000 0.0000 -77070.4526 0.0000 -77070.4526 -77070.4526 0.0000 -4262.3467 -4246.5525 329585.6008 -4262.3467 -4246.5525 LINE MINIMIZER BRACKET: DX 0.000359429 5.47117e-06 DU -0.183236 0.00142508 DUDX -862.176 -26.7584 -14.0349 PRESSURE: 3660 -4424.14 -71.9655 -46.2318 -71.9655 -4414.86 -13.4029 -46.2318 -13.4029 -3947.81 GPRESSURE: 3660 -4409.06 -72.8318 -46.0929 -69.6878 -4398.93 -13.6956 -45.6896 -12.8076 -3931.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2608.8937 3622.5947 5538.2966 9.2108 -91274.3233 2424.8735 0.0000 0.0000 0.0000 -77070.4540 0.0000 -77070.4540 -77070.4540 0.0000 -4262.2734 -4246.5727 329585.6008 -4262.2734 -4246.5727 LINE MINIMIZER REDUCING GRADIENT FROM 3072.09 TO 3.07209 PRESSURE: 3661 -4418.69 -71.0006 -46.4098 -71.0006 -4411.7 -13.3249 -46.4098 -13.3249 -3941.95 GPRESSURE: 3661 -4408.54 -71.9636 -46.6998 -68.8815 -4400.1 -13.6503 -46.5862 -12.5817 -3931.01 ENERGY: 3661 2607.2048 3621.7364 5538.2660 9.1982 -91273.3335 2425.4526 0.0000 0.0000 0.0000 -77071.4754 0.0000 -77071.4754 -77071.4754 0.0000 -4257.4484 -4246.5506 329585.6008 -4257.4484 -4246.5506 PRESSURE: 3662 -4413.57 -69.997 -46.604 -69.997 -4408.87 -13.2589 -46.604 -13.2589 -3936.38 GPRESSURE: 3662 -4408.13 -71.0518 -47.3204 -68.0346 -4401.39 -13.6305 -47.5013 -12.3788 -3930.38 ENERGY: 3662 2605.8674 3620.9888 5538.2409 9.1918 -91272.4063 2426.0518 0.0000 0.0000 0.0000 -77072.0657 0.0000 -77072.0657 -77072.0657 0.0000 -4252.9423 -4246.6362 329585.6008 -4252.9423 -4246.6362 PRESSURE: 3663 -4404.1 -68.0679 -46.9677 -68.0679 -4403.91 -13.1414 -46.9677 -13.1414 -3925.98 GPRESSURE: 3663 -4407.47 -69.2996 -48.5281 -66.4161 -4404.01 -13.6462 -49.2952 -12.0166 -3929.25 ENERGY: 3663 2604.2468 3619.8252 5538.2072 9.1976 -91270.5493 2427.3110 0.0000 0.0000 0.0000 -77071.7614 0.0000 -77071.7614 -77071.7614 0.0000 -4244.6630 -4246.9099 329585.6008 -4244.6630 -4246.9099 LINE MINIMIZER BRACKET: DX 0.00043274 0.000865479 DU -0.590243 0.304292 DUDX -1926.17 -779.804 1515.23 PRESSURE: 3664 -4410.18 -69.3093 -46.7455 -69.3093 -4407.07 -13.2423 -46.7455 -13.2423 -3932.66 GPRESSURE: 3664 -4407.87 -70.4253 -47.7546 -67.4573 -4402.3 -13.6525 -48.1365 -12.2724 -3929.95 ENERGY: 3664 2605.1501 3620.5378 5538.2268 9.1910 -91271.7585 2426.4765 0.0000 0.0000 0.0000 -77072.1762 0.0000 -77072.1762 -77072.1762 0.0000 -4249.9691 -4246.7052 329585.6008 -4249.9691 -4246.7052 LINE MINIMIZER BRACKET: DX 0.000298263 0.000567217 DU -0.110498 0.41479 DUDX -779.804 10.7082 1515.23 PRESSURE: 3665 -4410.52 -69.3818 -46.7279 -69.3818 -4407.24 -13.243 -46.7279 -13.243 -3933.03 GPRESSURE: 3665 -4407.91 -70.4922 -47.7075 -67.5185 -4402.21 -13.6494 -48.0695 -12.2822 -3929.99 ENERGY: 3665 2605.2144 3620.5805 5538.2281 9.1909 -91271.8265 2426.4336 0.0000 0.0000 0.0000 -77072.1790 0.0000 -77072.1790 -77072.1790 0.0000 -4250.2650 -4246.7013 329585.6008 -4250.2650 -4246.7013 LINE MINIMIZER BRACKET: DX 0.000268437 2.98263e-05 DU -0.1133 0.00280207 DUDX -779.804 -68.3665 10.7082 PRESSURE: 3666 -4410.45 -69.3714 -46.7335 -69.3714 -4407.2 -13.2426 -46.7335 -13.2426 -3932.95 GPRESSURE: 3666 -4407.9 -70.4831 -47.7193 -67.5106 -4402.22 -13.6502 -48.0858 -12.2797 -3929.98 ENERGY: 3666 2605.2007 3620.5715 5538.2278 9.1910 -91271.8118 2426.4426 0.0000 0.0000 0.0000 -77072.1782 0.0000 -77072.1782 -77072.1782 0.0000 -4250.2022 -4246.7017 329585.6008 -4250.2022 -4246.7017 LINE MINIMIZER BRACKET: DX 0.000268437 6.28145e-06 DU -0.1133 0.000757091 DUDX -779.804 -68.3665 -51.7319 PRESSURE: 3667 -4410.52 -69.3818 -46.7279 -69.3818 -4407.24 -13.243 -46.7279 -13.243 -3933.03 GPRESSURE: 3667 -4407.91 -70.4922 -47.7075 -67.5185 -4402.21 -13.6494 -48.0695 -12.2822 -3929.99 ENERGY: 3667 2605.2144 3620.5805 5538.2281 9.1909 -91271.8265 2426.4336 0.0000 0.0000 0.0000 -77072.1790 0.0000 -77072.1790 -77072.1790 0.0000 -4250.2650 -4246.7013 329585.6008 -4250.2650 -4246.7013 LINE MINIMIZER REDUCING GRADIENT FROM 3437.59 TO 3.43759 PRESSURE: 3668 -4403.67 -69.6843 -46.3951 -69.6843 -4399.75 -12.9215 -46.3951 -12.9215 -3929.69 GPRESSURE: 3668 -4408.86 -70.8811 -46.8496 -68.185 -4401.69 -13.8177 -47.7057 -12.046 -3933.59 ENERGY: 3668 2602.6373 3619.4353 5538.1764 9.1863 -91269.6700 2426.9311 0.0000 0.0000 0.0000 -77073.3036 0.0000 -77073.3036 -77073.3036 0.0000 -4244.3690 -4248.0454 329585.6008 -4244.3690 -4248.0454 PRESSURE: 3669 -4397.15 -69.983 -46.0715 -69.983 -4392.55 -12.5821 -46.0715 -12.5821 -3926.52 GPRESSURE: 3669 -4409.9 -71.2655 -46.005 -68.8452 -4401.23 -13.9815 -47.3601 -11.8041 -3937.14 ENERGY: 3669 2600.4503 3618.4093 5538.1308 9.1863 -91267.5080 2427.4480 0.0000 0.0000 0.0000 -77073.8833 0.0000 -77073.8833 -77073.8833 0.0000 -4238.7370 -4249.4233 329585.6008 -4238.7370 -4249.4233 PRESSURE: 3670 -4384.85 -70.5721 -45.3639 -70.5721 -4378.8 -11.8049 -45.3639 -11.8049 -3920.94 GPRESSURE: 3670 -4412 -72.0214 -44.264 -70.1458 -4400.3 -14.2507 -46.6146 -11.2626 -3944.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2597.2473 3616.7147 5538.0582 9.2003 -91263.1120 2428.5409 0.0000 0.0000 0.0000 -77073.3507 0.0000 -77073.3507 -77073.3507 0.0000 -4228.1987 -4252.2136 329585.6008 -4228.1987 -4252.2136 LINE MINIMIZER BRACKET: DX 0.000403931 0.000807862 DU -0.579672 0.532661 DUDX -2095.39 -752.532 1936.49 PRESSURE: 3671 -4393.78 -70.1297 -45.8916 -70.1297 -4388.75 -12.3918 -45.8916 -12.3918 -3924.88 GPRESSURE: 3671 -4410.46 -71.4562 -45.5484 -69.1839 -4400.93 -14.064 -47.1678 -11.6701 -3939 ENERGY: 3671 2599.4441 3617.9111 5538.1090 9.1882 -91266.3184 2427.7316 0.0000 0.0000 0.0000 -77073.9344 0.0000 -77073.9344 -77073.9344 0.0000 -4235.8016 -4250.1289 329585.6008 -4235.8016 -4250.1289 LINE MINIMIZER BRACKET: DX 0.000215295 0.000592567 DU -0.0510976 0.583759 DUDX -752.532 -36.4861 1936.49 PRESSURE: 3672 -4392.85 -70.1737 -45.8356 -70.1737 -4387.75 -12.3078 -45.8356 -12.3078 -3924.47 GPRESSURE: 3672 -4410.61 -71.5144 -45.4171 -69.2793 -4400.88 -14.0573 -47.1081 -11.6032 -3939.54 ENERGY: 3672 2599.1866 3617.7799 5538.1034 9.1889 -91266.0065 2427.8106 0.0000 0.0000 0.0000 -77073.9371 0.0000 -77073.9371 -77073.9371 0.0000 -4235.0255 -4250.3438 329585.6008 -4235.0255 -4250.3438 LINE MINIMIZER BRACKET: DX 5.92567e-05 0.00053331 DU -0.00273337 0.586492 DUDX -36.4861 160.712 1936.49 PRESSURE: 3673 -4393.21 -70.1601 -45.8653 -70.1601 -4388.12 -12.3437 -45.8653 -12.3437 -3924.63 GPRESSURE: 3673 -4410.54 -71.4948 -45.4765 -69.2453 -4400.88 -14.0632 -47.1397 -11.6325 -3939.33 ENERGY: 3673 2599.2857 3617.8305 5538.1055 9.1886 -91266.1193 2427.7798 0.0000 0.0000 0.0000 -77073.9291 0.0000 -77073.9291 -77073.9291 0.0000 -4235.3164 -4250.2505 329585.6008 -4235.3164 -4250.2505 LINE MINIMIZER BRACKET: DX 2.30209e-05 0.00053331 DU -0.00806526 0.586492 DUDX 84.1168 160.712 1936.49 PRESSURE: 3674 -4392.85 -70.1737 -45.8356 -70.1737 -4387.75 -12.3078 -45.8356 -12.3078 -3924.47 GPRESSURE: 3674 -4410.61 -71.5144 -45.4171 -69.2793 -4400.88 -14.0573 -47.1081 -11.6032 -3939.54 ENERGY: 3674 2599.1866 3617.7799 5538.1034 9.1889 -91266.0065 2427.8106 0.0000 0.0000 0.0000 -77073.9371 0.0000 -77073.9371 -77073.9371 0.0000 -4235.0255 -4250.3438 329585.6008 -4235.0255 -4250.3438 LINE MINIMIZER REDUCING GRADIENT FROM 3371.34 TO 3.37134 PRESSURE: 3675 -4396.78 -69.4656 -46.6303 -69.4656 -4391.98 -12.9734 -46.6303 -12.9734 -3925.78 GPRESSURE: 3675 -4411.03 -70.7461 -45.5449 -68.5574 -4401.86 -14.6225 -47.4291 -12.4599 -3936.87 ENERGY: 3675 2600.1230 3617.6767 5538.0436 9.1605 -91268.1173 2428.1358 0.0000 0.0000 0.0000 -77074.9778 0.0000 -77074.9778 -77074.9778 0.0000 -4238.1789 -4249.9177 329585.6008 -4238.1789 -4249.9177 PRESSURE: 3676 -4401.05 -68.747 -47.4143 -68.747 -4396.46 -13.6109 -47.4143 -13.6109 -3927.35 GPRESSURE: 3676 -4411.54 -69.9616 -45.6721 -67.8212 -4402.85 -15.1699 -47.7433 -13.3009 -3934.24 ENERGY: 3676 2601.3844 3617.6928 5537.9903 9.1358 -91270.2441 2428.4789 0.0000 0.0000 0.0000 -77075.5619 0.0000 -77075.5619 -77075.5619 0.0000 -4241.6200 -4249.5454 329585.6008 -4241.6200 -4249.5454 PRESSURE: 3677 -4410.38 -67.3029 -49.0384 -67.3029 -4406.38 -14.9133 -49.0384 -14.9133 -3931.3 GPRESSURE: 3677 -4412.63 -68.3676 -45.9909 -66.3186 -4405.12 -16.3446 -48.4329 -15.0401 -3929.1 ENERGY: 3677 2604.8838 3618.0827 5537.9036 9.0980 -91274.5364 2429.2194 0.0000 0.0000 0.0000 -77075.3490 0.0000 -77075.3490 -77075.3490 0.0000 -4249.3543 -4248.9504 329585.6008 -4249.3543 -4248.9504 LINE MINIMIZER BRACKET: DX 0.000388803 0.000777606 DU -0.584079 0.212867 DUDX -2150.91 -928.789 1521.69 PRESSURE: 3678 -4404.56 -68.1551 -48.0328 -68.1551 -4400.15 -14.1348 -48.0328 -14.1348 -3928.73 GPRESSURE: 3678 -4411.99 -69.315 -45.7846 -67.2116 -4403.7 -15.6369 -47.9979 -13.9888 -3932.22 ENERGY: 3678 2602.5813 3617.7868 5537.9537 9.1194 -91271.9030 2428.7562 0.0000 0.0000 0.0000 -77075.7056 0.0000 -77075.7056 -77075.7056 0.0000 -4244.4809 -4249.3026 329585.6008 -4244.4809 -4249.3026 LINE MINIMIZER BRACKET: DX 0.000300295 0.000477311 DU -0.143698 0.356566 DUDX -928.789 16.5905 1521.69 PRESSURE: 3679 -4404.22 -68.215 -47.9633 -68.215 -4399.77 -14.087 -47.9633 -14.087 -3928.59 GPRESSURE: 3679 -4411.96 -69.3807 -45.7652 -67.2727 -4403.62 -15.5942 -47.9641 -13.9244 -3932.42 ENERGY: 3679 2602.4529 3617.7742 5537.9572 9.1209 -91271.7423 2428.7280 0.0000 0.0000 0.0000 -77075.7091 0.0000 -77075.7091 -77075.7091 0.0000 -4244.1937 -4249.3318 329585.6008 -4244.1937 -4249.3318 LINE MINIMIZER BRACKET: DX 0.000270266 3.00295e-05 DU -0.147209 0.00351104 DUDX -928.789 -78.0096 16.5905 PRESSURE: 3680 -4404.29 -68.1987 -47.9736 -68.1987 -4399.85 -14.098 -47.9736 -14.098 -3928.62 GPRESSURE: 3680 -4411.96 -69.3636 -45.7654 -67.2564 -4403.63 -15.6042 -47.967 -13.9392 -3932.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2602.4784 3617.7767 5537.9565 9.1206 -91271.7738 2428.7336 0.0000 0.0000 0.0000 -77075.7080 0.0000 -77075.7080 -77075.7080 0.0000 -4244.2503 -4249.3252 329585.6008 -4244.2503 -4249.3252 LINE MINIMIZER BRACKET: DX 0.000270266 6.00882e-06 DU -0.147209 0.00112568 DUDX -928.789 -78.0096 -59.0666 PRESSURE: 3681 -4404.22 -68.215 -47.9633 -68.215 -4399.77 -14.087 -47.9633 -14.087 -3928.59 GPRESSURE: 3681 -4411.96 -69.3807 -45.7652 -67.2727 -4403.62 -15.5942 -47.9641 -13.9245 -3932.42 ENERGY: 3681 2602.4529 3617.7742 5537.9572 9.1209 -91271.7423 2428.7280 0.0000 0.0000 0.0000 -77075.7091 0.0000 -77075.7091 -77075.7091 0.0000 -4244.1937 -4249.3318 329585.6008 -4244.1937 -4249.3318 LINE MINIMIZER REDUCING GRADIENT FROM 2830.15 TO 2.83015 PRESSURE: 3682 -4413.71 -67.2002 -47.3717 -67.2002 -4406.52 -12.7431 -47.3717 -12.7431 -3937.63 GPRESSURE: 3682 -4412.77 -68.5211 -45.5544 -66.5545 -4403.09 -13.7028 -47.7986 -12.8434 -3932.75 ENERGY: 3682 2604.9974 3618.0099 5537.8627 9.1340 -91275.5778 2428.8656 0.0000 0.0000 0.0000 -77076.7082 0.0000 -77076.7082 -77076.7082 0.0000 -4252.6179 -4249.5382 329585.6008 -4252.6179 -4249.5382 PRESSURE: 3683 -4423.52 -66.264 -46.7626 -66.264 -4413.47 -11.3717 -46.7626 -11.3717 -3946.87 GPRESSURE: 3683 -4413.72 -67.7343 -45.3252 -65.9065 -4402.59 -11.7941 -47.6183 -11.7458 -3933.1 ENERGY: 3683 2607.8450 3618.3366 5537.7733 9.1527 -91279.4393 2429.0174 0.0000 0.0000 0.0000 -77077.3143 0.0000 -77077.3143 -77077.3143 0.0000 -4261.2862 -4249.8057 329585.6008 -4261.2862 -4249.8057 PRESSURE: 3684 -4443.77 -64.2691 -45.5518 -64.2691 -4427.91 -8.62151 -45.5518 -8.62151 -3965.94 GPRESSURE: 3684 -4415.68 -66.0073 -44.8865 -64.4686 -4401.6 -8.00877 -47.2685 -9.57931 -3933.86 ENERGY: 3684 2614.4505 3619.2625 5537.6100 9.2070 -91287.1164 2429.3637 0.0000 0.0000 0.0000 -77077.2226 0.0000 -77077.2226 -77077.2226 0.0000 -4279.2095 -4250.3809 329585.6008 -4279.2095 -4250.3809 LINE MINIMIZER BRACKET: DX 0.000430268 0.000860537 DU -0.606127 0.0917283 DUDX -1854.16 -877.515 1078.94 PRESSURE: 3685 -4432.48 -65.3648 -46.2338 -65.3648 -4419.82 -10.1282 -46.2338 -10.1282 -3955.27 GPRESSURE: 3685 -4414.62 -66.9609 -45.1386 -65.2572 -4402.16 -10.0838 -47.471 -10.7558 -3933.43 ENERGY: 3685 2610.6400 3618.7045 5537.6979 9.1741 -91282.8794 2429.1647 0.0000 0.0000 0.0000 -77077.4981 0.0000 -77077.4981 -77077.4981 0.0000 -4269.1919 -4250.0694 329585.6008 -4269.1919 -4250.0694 LINE MINIMIZER BRACKET: DX 0.000383664 0.000476873 DU -0.183734 0.275462 DUDX -877.515 -5.88935 1078.94 PRESSURE: 3686 -4433.59 -65.2534 -46.151 -65.2534 -4420.63 -9.97942 -46.151 -9.97942 -3956.34 GPRESSURE: 3686 -4414.71 -66.8641 -45.0984 -65.1775 -4402.11 -9.87757 -47.4353 -10.64 -3933.49 ENERGY: 3686 2611.0043 3618.7553 5537.6888 9.1771 -91283.3057 2429.1838 0.0000 0.0000 0.0000 -77077.4963 0.0000 -77077.4963 -77077.4963 0.0000 -4270.1849 -4250.1021 329585.6008 -4270.1849 -4250.1021 LINE MINIMIZER BRACKET: DX 0.000383664 4.76873e-05 DU -0.183734 0.00171885 DUDX -877.515 -5.88935 102.539 PRESSURE: 3687 -4432.59 -65.3553 -46.2208 -65.3553 -4419.9 -10.114 -46.2208 -10.114 -3955.37 GPRESSURE: 3687 -4414.63 -66.953 -45.1297 -65.2506 -4402.15 -10.0639 -47.4627 -10.7453 -3933.43 ENERGY: 3687 2610.6762 3618.7096 5537.6970 9.1744 -91282.9196 2429.1666 0.0000 0.0000 0.0000 -77077.4958 0.0000 -77077.4958 -77077.4958 0.0000 -4269.2884 -4250.0698 329585.6008 -4269.2884 -4250.0698 LINE MINIMIZER BRACKET: DX 0.000383664 4.76873e-06 DU -0.183734 0.00229511 DUDX -877.515 -5.88935 4.95651 PRESSURE: 3688 -4432.49 -65.3639 -46.2323 -65.3639 -4419.83 -10.1268 -46.2323 -10.1268 -3955.28 GPRESSURE: 3688 -4414.62 -66.9601 -45.1376 -65.2566 -4402.16 -10.0818 -47.47 -10.7548 -3933.43 ENERGY: 3688 2610.6436 3618.7050 5537.6978 9.1742 -91282.8831 2429.1649 0.0000 0.0000 0.0000 -77077.4976 0.0000 -77077.4976 -77077.4976 0.0000 -4269.2013 -4250.0691 329585.6008 -4269.2013 -4250.0691 LINE MINIMIZER BRACKET: DX 0.000383664 4.76873e-07 DU -0.183734 0.000500392 DUDX -877.515 -5.88935 -4.80444 PRESSURE: 3689 -4432.48 -65.3648 -46.2338 -65.3648 -4419.82 -10.1282 -46.2338 -10.1282 -3955.27 GPRESSURE: 3689 -4414.62 -66.9609 -45.1386 -65.2572 -4402.16 -10.0838 -47.471 -10.7558 -3933.43 ENERGY: 3689 2610.6400 3618.7045 5537.6979 9.1741 -91282.8794 2429.1647 0.0000 0.0000 0.0000 -77077.4981 0.0000 -77077.4981 -77077.4981 0.0000 -4269.1919 -4250.0694 329585.6008 -4269.1919 -4250.0694 LINE MINIMIZER REDUCING GRADIENT FROM 3106.67 TO 3.10667 PRESSURE: 3690 -4427.65 -66.2338 -45.8788 -66.2338 -4416.44 -10.4021 -45.8788 -10.4021 -3949.97 GPRESSURE: 3690 -4411.77 -67.5387 -44.7681 -66.3989 -4401.95 -10.4723 -47.2275 -11.4441 -3931.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2609.8269 3618.0358 5537.5851 9.2189 -91282.1707 2429.0169 0.0000 0.0000 0.0000 -77078.4872 0.0000 -77078.4872 -77078.4872 0.0000 -4264.6888 -4248.5377 329585.6008 -4264.6888 -4248.5377 PRESSURE: 3691 -4423.14 -67.1969 -45.5265 -67.1969 -4413.26 -10.6701 -45.5265 -10.6701 -3944.89 GPRESSURE: 3691 -4409.05 -68.2067 -44.4085 -67.624 -4401.75 -10.8649 -46.9848 -12.1294 -3930.38 ENERGY: 3691 2609.3227 3617.4674 5537.4788 9.2691 -91281.4752 2428.8842 0.0000 0.0000 0.0000 -77079.0529 0.0000 -77079.0529 -77079.0529 0.0000 -4260.4301 -4247.0607 329585.6008 -4260.4301 -4247.0607 PRESSURE: 3692 -4414.95 -69.0759 -44.8135 -69.0759 -4407.44 -11.214 -44.8135 -11.214 -3935.41 GPRESSURE: 3692 -4403.83 -69.4791 -43.6961 -70.0086 -4401.33 -11.6834 -46.5127 -13.5391 -3927.49 ENERGY: 3692 2609.2414 3616.6317 5537.2862 9.3863 -91280.0846 2428.6648 0.0000 0.0000 0.0000 -77078.8741 0.0000 -77078.8741 -77078.8741 0.0000 -4252.5999 -4244.2181 329585.6008 -4252.5999 -4244.2181 LINE MINIMIZER BRACKET: DX 0.000395113 0.000790226 DU -0.565748 0.178764 DUDX -2001.22 -895.171 1319.68 PRESSURE: 3693 -4419.77 -67.947 -45.2216 -67.947 -4410.81 -10.8805 -45.2216 -10.8805 -3941.02 GPRESSURE: 3693 -4406.96 -68.7179 -44.1034 -68.5808 -4401.54 -11.1806 -46.7742 -12.6815 -3929.24 ENERGY: 3693 2609.1419 3617.0857 5537.3988 9.3133 -91280.9251 2428.7893 0.0000 0.0000 0.0000 -77079.1961 0.0000 -77079.1961 -77079.1961 0.0000 -4257.2009 -4245.9145 329585.6008 -4257.2009 -4245.9145 LINE MINIMIZER BRACKET: DX 0.000315406 0.00047482 DU -0.143224 0.321989 DUDX -895.171 -11.5784 1319.68 PRESSURE: 3694 -4419.25 -68.0682 -45.1873 -68.0682 -4410.45 -10.9132 -45.1873 -10.9132 -3940.43 GPRESSURE: 3694 -4406.62 -68.8027 -44.069 -68.732 -4401.51 -11.2297 -46.7548 -12.7662 -3929.04 ENERGY: 3694 2609.1318 3617.0338 5537.3871 9.3202 -91280.8252 2428.7758 0.0000 0.0000 0.0000 -77079.1765 0.0000 -77079.1765 -77079.1765 0.0000 -4256.7073 -4245.7234 329585.6008 -4256.7073 -4245.7234 LINE MINIMIZER BRACKET: DX 0.000315406 4.7482e-05 DU -0.143224 0.0196357 DUDX -895.171 -11.5784 121.471 PRESSURE: 3695 -4419.72 -67.9579 -45.2179 -67.9579 -4410.78 -10.8855 -45.2179 -10.8855 -3940.96 GPRESSURE: 3695 -4406.93 -68.725 -44.0999 -68.5947 -4401.54 -11.1874 -46.7719 -12.6915 -3929.21 ENERGY: 3695 2609.1407 3617.0805 5537.3976 9.3139 -91280.9140 2428.7879 0.0000 0.0000 0.0000 -77079.1933 0.0000 -77079.1933 -77079.1933 0.0000 -4257.1501 -4245.8942 329585.6008 -4257.1501 -4245.8942 LINE MINIMIZER BRACKET: DX 0.000315406 4.7482e-06 DU -0.143224 0.0027841 DUDX -895.171 -11.5784 1.73313 LINE MINIMIZER REDUCING GRADIENT FROM 2970.75 TO 2.97075 PRESSURE: 3696 -4411.14 -68.1747 -45.3875 -68.1747 -4402.98 -10.778 -45.3875 -10.778 -3930.37 GPRESSURE: 3696 -4406.27 -68.6019 -43.7151 -68.4218 -4401.81 -11.376 -46.4731 -12.3069 -3927.2 ENERGY: 3696 2606.0387 3616.6666 5537.3187 9.3320 -91278.0898 2428.5621 0.0000 0.0000 0.0000 -77080.1716 0.0000 -77080.1716 -77080.1716 0.0000 -4248.1661 -4245.0913 329585.6008 -4248.1661 -4245.0913 PRESSURE: 3697 -4402.84 -68.3116 -45.4683 -68.3116 -4395.45 -10.6472 -45.4683 -10.6472 -3919.97 GPRESSURE: 3697 -4405.69 -68.3882 -43.2535 -68.1642 -4402.15 -11.5482 -46.0931 -11.9068 -3925.17 ENERGY: 3697 2603.2173 3616.3428 5537.2441 9.3542 -91275.2829 2428.3530 0.0000 0.0000 0.0000 -77080.7716 0.0000 -77080.7716 -77080.7716 0.0000 -4239.4173 -4244.3338 329585.6008 -4239.4173 -4244.3338 PRESSURE: 3698 -4386.92 -68.6766 -45.7182 -68.6766 -4380.86 -10.3538 -45.7182 -10.3538 -3899.92 GPRESSURE: 3698 -4404.6 -68.037 -42.4326 -67.7227 -4402.76 -11.8862 -45.4354 -11.0969 -3921.31 ENERGY: 3698 2598.4165 3615.9657 5537.1077 9.4103 -91269.6746 2427.9849 0.0000 0.0000 0.0000 -77080.7895 0.0000 -77080.7895 -77080.7895 0.0000 -4222.5703 -4242.8889 329585.6008 -4222.5703 -4242.8889 PRESSURE: 3699 -4357.73 -69.4217 -46.1717 -69.4217 -4354.06 -9.78118 -46.1717 -9.78118 -3862.39 GPRESSURE: 3699 -4402.62 -67.2687 -40.8033 -66.78 -4404.13 -12.6851 -44.1119 -9.59661 -3913.88 ENERGY: 3699 2592.1877 3616.2933 5536.8858 9.5705 -91258.4109 2427.4552 0.0000 0.0000 0.0000 -77076.0184 0.0000 -77076.0184 -77076.0184 0.0000 -4191.3933 -4240.2113 329585.6008 -4191.3933 -4240.2113 LINE MINIMIZER BRACKET: DX 0.000795232 0.00159046 DU -0.017852 4.77102 DUDX -981.408 1009.49 5004.35 PRESSURE: 3700 -4394.56 -68.4798 -45.6005 -68.4798 -4387.85 -10.4856 -45.6005 -10.4856 -3909.58 GPRESSURE: 3700 -4405.08 -68.1945 -42.8354 -67.9235 -4402.41 -11.7042 -45.7581 -11.4728 -3923.14 TIMING: 3700 CPU: 534.114, 0.14405/step Wall: 534.114, 0.14405/step, 0.0120042 hours remaining, 2578.285156 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 2600.6244 3616.1051 5537.1723 9.3809 -91272.3842 2428.1565 0.0000 0.0000 0.0000 -77080.9450 0.0000 -77080.9450 -77080.9450 0.0000 -4230.6639 -4243.5441 329585.6008 -4230.6639 -4243.5441 LINE MINIMIZER BRACKET: DX 0.000406266 0.000388966 DU -0.173427 0.155575 DUDX -981.408 35.3689 1009.49 PRESSURE: 3701 -4395.35 -68.4503 -45.5828 -68.4503 -4388.6 -10.5091 -45.5828 -10.5091 -3910.63 GPRESSURE: 3701 -4405.12 -68.2017 -42.8721 -67.9342 -4402.38 -11.696 -45.7875 -11.5217 -3923.36 ENERGY: 3701 2600.8705 3616.1246 5537.1793 9.3780 -91272.6724 2428.1754 0.0000 0.0000 0.0000 -77080.9447 0.0000 -77080.9447 -77080.9447 0.0000 -4231.5272 -4243.6201 329585.6008 -4231.5272 -4243.6201 LINE MINIMIZER BRACKET: DX 4.06266e-05 0.000388966 DU -0.000384154 0.155575 DUDX -66.4076 35.3689 1009.49 PRESSURE: 3702 -4394.86 -68.47 -45.5895 -68.47 -4388.14 -10.4976 -45.5895 -10.4976 -3909.99 GPRESSURE: 3702 -4405.09 -68.1987 -42.8456 -67.9298 -4402.39 -11.704 -45.7665 -11.4947 -3923.23 ENERGY: 3702 2600.7211 3616.1127 5537.1750 9.3797 -91272.4931 2428.1639 0.0000 0.0000 0.0000 -77080.9406 0.0000 -77080.9406 -77080.9406 0.0000 -4230.9987 -4243.5684 329585.6008 -4230.9987 -4243.5684 LINE MINIMIZER BRACKET: DX 1.60282e-05 0.000388966 DU -0.00444557 0.155575 DUDX -4.77303 35.3689 1009.49 PRESSURE: 3703 -4394.58 -68.4775 -45.6002 -68.4775 -4387.88 -10.4861 -45.6002 -10.4861 -3909.62 GPRESSURE: 3703 -4405.08 -68.1938 -42.837 -67.9227 -4402.41 -11.7034 -45.7595 -11.4744 -3923.15 ENERGY: 3703 2600.6340 3616.1058 5537.1725 9.3807 -91272.3936 2428.1573 0.0000 0.0000 0.0000 -77080.9432 0.0000 -77080.9432 -77080.9432 0.0000 -4230.6957 -4243.5448 329585.6008 -4230.6957 -4243.5448 LINE MINIMIZER BRACKET: DX 1.60282e-06 0.000388966 DU -0.00186125 0.155575 DUDX 31.3578 35.3689 1009.49 PRESSURE: 3704 -4394.56 -68.4798 -45.6005 -68.4798 -4387.85 -10.4856 -45.6005 -10.4856 -3909.58 GPRESSURE: 3704 -4405.08 -68.1945 -42.8354 -67.9235 -4402.41 -11.7042 -45.758 -11.4728 -3923.14 ENERGY: 3704 2600.6244 3616.1051 5537.1723 9.3809 -91272.3842 2428.1565 0.0000 0.0000 0.0000 -77080.9450 0.0000 -77080.9450 -77080.9450 0.0000 -4230.6639 -4243.5441 329585.6008 -4230.6639 -4243.5441 LINE MINIMIZER REDUCING GRADIENT FROM 2761.6 TO 2.7616 PRESSURE: 3705 -4399.33 -64.4231 -48.0546 -64.4231 -4392 -8.75345 -48.0546 -8.75345 -3923.96 GPRESSURE: 3705 -4404.09 -64.6407 -45.8078 -63.7581 -4400.6 -9.59746 -48.639 -8.41512 -3929.5 ENERGY: 3705 2601.7542 3617.9940 5537.0482 9.3310 -91277.2558 2428.6621 0.0000 0.0000 0.0000 -77082.4662 0.0000 -77082.4662 -77082.4662 0.0000 -4238.4313 -4244.7327 329585.6008 -4238.4313 -4244.7327 PRESSURE: 3706 -4404.83 -60.3729 -50.4523 -60.3729 -4396.96 -7.03343 -50.4523 -7.03343 -3939.06 GPRESSURE: 3706 -4403.11 -61.0732 -48.7596 -59.5772 -4398.92 -7.53527 -51.4991 -5.39724 -3935.89 ENERGY: 3706 2603.9599 3620.2372 5536.9414 9.2992 -91282.0843 2429.2365 0.0000 0.0000 0.0000 -77082.4102 0.0000 -77082.4102 -77082.4102 0.0000 -4246.9498 -4245.9723 329585.6008 -4246.9498 -4245.9723 LINE MINIMIZER BRACKET: DX 0.000803291 0.000803291 DU -1.52117 0.0560188 DUDX -2761.6 -857.451 1050.56 PRESSURE: 3707 -4401.78 -62.5315 -49.1854 -62.5315 -4394.17 -7.94817 -49.1854 -7.94817 -3930.87 GPRESSURE: 3707 -4403.63 -62.9729 -47.191 -61.8089 -4399.79 -8.6302 -49.9787 -7.00687 -3932.47 ENERGY: 3707 2602.6403 3618.9872 5536.9966 9.3141 -91279.4909 2428.9191 0.0000 0.0000 0.0000 -77082.6337 0.0000 -77082.6337 -77082.6337 0.0000 -4242.2735 -4245.2957 329585.6008 -4242.2735 -4245.2957 LINE MINIMIZER BRACKET: DX 0.000371437 0.000431855 DU -0.167454 0.223473 DUDX -857.451 24.2705 1050.56 PRESSURE: 3708 -4401.54 -62.725 -49.0734 -62.725 -4393.96 -8.01952 -49.0734 -8.01952 -3930.14 GPRESSURE: 3708 -4403.69 -63.1446 -47.0535 -62.0087 -4399.88 -8.71799 -49.8455 -7.13807 -3932.14 ENERGY: 3708 2602.5413 3618.8845 5537.0016 9.3156 -91279.2650 2428.8927 0.0000 0.0000 0.0000 -77082.6293 0.0000 -77082.6293 -77082.6293 0.0000 -4241.8788 -4245.2357 329585.6008 -4241.8788 -4245.2357 LINE MINIMIZER BRACKET: DX 3.71437e-05 0.000431855 DU -0.00437197 0.223473 DUDX -63.9808 24.2705 1050.56 PRESSURE: 3709 -4401.76 -62.5491 -49.1719 -62.5491 -4394.15 -7.95166 -49.1719 -7.95166 -3930.78 GPRESSURE: 3709 -4403.64 -62.9882 -47.1749 -61.8272 -4399.79 -8.63526 -49.9631 -7.01637 -3932.43 ENERGY: 3709 2602.6303 3618.9769 5536.9971 9.3142 -91279.4647 2428.9164 0.0000 0.0000 0.0000 -77082.6297 0.0000 -77082.6297 -77082.6297 0.0000 -4242.2297 -4245.2853 329585.6008 -4242.2297 -4245.2853 LINE MINIMIZER BRACKET: DX 3.71437e-06 0.000431855 DU -0.00395444 0.223473 DUDX 15.4428 24.2705 1050.56 PRESSURE: 3710 -4401.78 -62.5315 -49.1854 -62.5315 -4394.17 -7.94817 -49.1854 -7.94817 -3930.87 GPRESSURE: 3710 -4403.63 -62.9729 -47.191 -61.8089 -4399.79 -8.63019 -49.9787 -7.00687 -3932.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2602.6403 3618.9872 5536.9966 9.3141 -91279.4909 2428.9191 0.0000 0.0000 0.0000 -77082.6337 0.0000 -77082.6337 -77082.6337 0.0000 -4242.2735 -4245.2957 329585.6008 -4242.2735 -4245.2957 LINE MINIMIZER REDUCING GRADIENT FROM 3211.46 TO 3.21146 PRESSURE: 3711 -4411.53 -65.2399 -48.4839 -65.2399 -4405.88 -7.9973 -48.4839 -7.9973 -3937.09 GPRESSURE: 3711 -4406.84 -65.6206 -46.7777 -64.6305 -4405.38 -8.75807 -49.3707 -7.17674 -3933.73 ENERGY: 3711 2604.5871 3620.2050 5536.9427 9.2842 -91283.8407 2429.2249 0.0000 0.0000 0.0000 -77083.5969 0.0000 -77083.5969 -77083.5969 0.0000 -4251.5018 -4248.6469 329585.6008 -4251.5018 -4248.6469 PRESSURE: 3712 -4421.48 -67.9262 -47.7358 -67.9262 -4417.68 -8.00455 -47.7358 -8.00455 -3943.59 GPRESSURE: 3712 -4410.03 -68.2426 -46.3242 -67.4214 -4410.86 -8.85153 -48.7178 -7.31294 -3935.06 ENERGY: 3712 2606.8448 3621.5139 5536.8923 9.2590 -91288.1560 2429.5511 0.0000 0.0000 0.0000 -77084.0950 0.0000 -77084.0950 -77084.0950 0.0000 -4260.9165 -4251.9846 329585.6008 -4260.9165 -4251.9846 PRESSURE: 3713 -4442.22 -73.2871 -46.2138 -73.2871 -4442.11 -8.01459 -46.2138 -8.01459 -3957.26 GPRESSURE: 3713 -4416.65 -73.4527 -45.4085 -72.9715 -4422.09 -9.07057 -47.3976 -7.60854 -3937.81 ENERGY: 3713 2612.2934 3624.4053 5536.8025 9.2225 -91296.8750 2430.2659 0.0000 0.0000 0.0000 -77083.8855 0.0000 -77083.8855 -77083.8855 0.0000 -4280.5291 -4258.8489 329585.6008 -4280.5291 -4258.8489 LINE MINIMIZER BRACKET: DX 0.000366334 0.000732668 DU -0.49803 0.209468 DUDX -2041.06 -869.751 1476.54 PRESSURE: 3714 -4429.17 -69.962 -47.1581 -69.962 -4426.76 -8.02388 -47.1581 -8.02388 -3948.63 GPRESSURE: 3714 -4412.5 -70.2248 -45.9713 -69.5342 -4415.06 -8.94398 -48.2124 -7.43365 -3936.08 ENERGY: 3714 2608.7491 3622.5591 5536.8568 9.2431 -91291.4336 2429.8102 0.0000 0.0000 0.0000 -77084.2153 0.0000 -77084.2153 -77084.2153 0.0000 -4268.1866 -4254.5505 329585.6008 -4268.1866 -4254.5505 LINE MINIMIZER BRACKET: DX 0.000275706 0.000456962 DU -0.12038 0.329847 DUDX -869.751 12.5 1476.54 PRESSURE: 3715 -4428.38 -69.7549 -47.2349 -69.7549 -4425.83 -8.02985 -47.2349 -8.02985 -3948.11 GPRESSURE: 3715 -4412.23 -70.0226 -46.0249 -69.3211 -4414.63 -8.94224 -48.2816 -7.42984 -3935.97 ENERGY: 3715 2608.5507 3622.4523 5536.8603 9.2446 -91291.0920 2429.7837 0.0000 0.0000 0.0000 -77084.2004 0.0000 -77084.2004 -77084.2004 0.0000 -4267.4375 -4254.2768 329585.6008 -4267.4375 -4254.2768 LINE MINIMIZER BRACKET: DX 2.75706e-05 0.000456962 DU -0.0149154 0.329847 DUDX -75.7587 12.5 1476.54 PRESSURE: 3716 -4429.09 -69.9438 -47.162 -69.9438 -4426.67 -8.02053 -47.162 -8.02053 -3948.58 GPRESSURE: 3716 -4412.48 -70.2072 -45.9727 -69.5151 -4415.03 -8.93989 -48.2158 -7.42919 -3936.07 ENERGY: 3716 2608.7291 3622.5484 5536.8572 9.2432 -91291.4019 2429.8075 0.0000 0.0000 0.0000 -77084.2164 0.0000 -77084.2164 -77084.2164 0.0000 -4268.1145 -4254.5260 329585.6008 -4268.1145 -4254.5260 LINE MINIMIZER BRACKET: DX 2.48135e-05 2.75706e-06 DU -0.0160064 0.00109097 DUDX -75.7587 3.67438 12.5 PRESSURE: 3717 -4429.03 -69.9234 -47.1731 -69.9234 -4426.59 -8.02107 -47.1731 -8.02107 -3948.53 GPRESSURE: 3717 -4412.46 -70.1871 -45.9818 -69.4942 -4414.99 -8.93978 -48.2261 -7.42906 -3936.06 ENERGY: 3717 2608.7112 3622.5388 5536.8575 9.2434 -91291.3718 2429.8051 0.0000 0.0000 0.0000 -77084.2158 0.0000 -77084.2158 -77084.2158 0.0000 -4268.0478 -4254.5021 329585.6008 -4268.0478 -4254.5021 LINE MINIMIZER BRACKET: DX 2.48135e-06 2.75706e-06 DU -0.000617469 0.00109097 DUDX -4.26767 3.67438 12.5 PRESSURE: 3718 -4429.09 -69.942 -47.1625 -69.942 -4426.66 -8.02052 -47.1625 -8.02052 -3948.57 GPRESSURE: 3718 -4412.48 -70.2054 -45.9731 -69.5132 -4415.02 -8.93981 -48.2162 -7.42911 -3936.07 ENERGY: 3718 2608.7274 3622.5474 5536.8572 9.2433 -91291.3989 2429.8073 0.0000 0.0000 0.0000 -77084.2164 0.0000 -77084.2164 -77084.2164 0.0000 -4268.1079 -4254.5237 329585.6008 -4268.1079 -4254.5237 LINE MINIMIZER BRACKET: DX 2.48135e-07 2.75706e-06 DU -1.87674e-05 0.00109097 DUDX 2.87981 3.67438 12.5 PRESSURE: 3719 -4429.09 -69.9438 -47.162 -69.9438 -4426.67 -8.02053 -47.162 -8.02053 -3948.58 GPRESSURE: 3719 -4412.48 -70.2072 -45.9727 -69.5151 -4415.03 -8.93989 -48.2158 -7.42919 -3936.07 ENERGY: 3719 2608.7291 3622.5484 5536.8572 9.2432 -91291.4019 2429.8075 0.0000 0.0000 0.0000 -77084.2164 0.0000 -77084.2164 -77084.2164 0.0000 -4268.1145 -4254.5260 329585.6008 -4268.1145 -4254.5260 LINE MINIMIZER REDUCING GRADIENT FROM 3019.83 TO 3.01983 PRESSURE: 3720 -4424.88 -67.9647 -47.1564 -67.9647 -4423.21 -9.49579 -47.1564 -9.49579 -3946.93 GPRESSURE: 3720 -4411.08 -67.8859 -46.0564 -67.4563 -4414.2 -10.5479 -47.749 -9.4741 -3938.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2607.6679 3622.4775 5536.8070 9.2355 -91291.1038 2429.7435 0.0000 0.0000 0.0000 -77085.1726 0.0000 -77085.1726 -77085.1726 0.0000 -4265.0061 -4254.5707 329585.6008 -4265.0061 -4254.5707 PRESSURE: 3721 -4420.83 -65.9373 -47.1296 -65.9373 -4419.93 -10.959 -47.1296 -10.959 -3945.44 GPRESSURE: 3721 -4409.66 -65.5119 -46.1305 -65.3471 -4413.36 -12.1547 -47.2694 -11.513 -3940.76 ENERGY: 3721 2606.8610 3622.4907 5536.7622 9.2326 -91290.7718 2429.6993 0.0000 0.0000 0.0000 -77085.7259 0.0000 -77085.7259 -77085.7259 0.0000 -4262.0634 -4254.5946 329585.6008 -4262.0634 -4254.5946 PRESSURE: 3722 -4413.4 -61.9889 -47.0795 -61.9889 -4413.94 -13.8499 -47.0795 -13.8499 -3943.15 GPRESSURE: 3722 -4406.92 -60.8536 -46.2934 -61.2152 -4411.71 -15.3635 -46.3282 -15.5826 -3945.56 ENERGY: 3722 2606.0111 3622.7697 5536.6888 9.2420 -91290.1417 2429.6727 0.0000 0.0000 0.0000 -77085.7575 0.0000 -77085.7575 -77085.7575 0.0000 -4256.8326 -4254.7302 329585.6008 -4256.8326 -4254.7302 PRESSURE: 3723 -4401.2 -54.015 -46.8691 -54.015 -4404.49 -19.5399 -46.8691 -19.5399 -3941.28 GPRESSURE: 3723 -4401.73 -51.42 -46.6014 -52.8137 -4408.74 -21.811 -44.4035 -23.76 -3955.65 ENERGY: 3723 2607.3719 3624.3377 5536.6061 9.3211 -91289.0287 2429.8796 0.0000 0.0000 0.0000 -77081.5122 0.0000 -77081.5122 -77081.5122 0.0000 -4248.9890 -4255.3742 329585.6008 -4248.9890 -4255.3742 LINE MINIMIZER BRACKET: DX 0.000749445 0.00149889 DU -0.0316262 4.24527 DUDX -1061.72 901.117 4851.17 PRESSURE: 3724 -4416.81 -63.85 -47.127 -63.85 -4416.71 -12.4841 -47.127 -12.4841 -3944.07 GPRESSURE: 3724 -4408.18 -63.0535 -46.2347 -63.1684 -4412.5 -13.8406 -46.7984 -13.6502 -3943.19 ENERGY: 3724 2606.2899 3622.5944 5536.7212 9.2350 -91290.4139 2429.6750 0.0000 0.0000 0.0000 -77085.8983 0.0000 -77085.8983 -77085.8983 0.0000 -4259.1952 -4254.6225 329585.6008 -4259.1952 -4254.6225 LINE MINIMIZER BRACKET: DX 0.000391486 0.000357959 DU -0.172454 0.140828 DUDX -1061.72 -37.1993 901.117 PRESSURE: 3725 -4416.46 -63.6603 -47.1193 -63.6603 -4416.42 -12.618 -47.1193 -12.618 -3943.96 GPRESSURE: 3725 -4408.05 -62.8301 -46.2373 -62.9697 -4412.42 -13.9895 -46.7471 -13.8396 -3943.41 ENERGY: 3725 2606.2516 3622.6085 5536.7177 9.2355 -91290.3814 2429.6739 0.0000 0.0000 0.0000 -77085.8942 0.0000 -77085.8942 -77085.8942 0.0000 -4258.9443 -4254.6265 329585.6008 -4258.9443 -4254.6265 LINE MINIMIZER BRACKET: DX 0.000391486 3.57959e-05 DU -0.172454 0.00416418 DUDX -1061.72 -37.1993 56.5941 PRESSURE: 3726 -4416.77 -63.827 -47.1268 -63.827 -4416.68 -12.5005 -47.1268 -12.5005 -3944.06 GPRESSURE: 3726 -4408.17 -63.0265 -46.2355 -63.1443 -4412.5 -13.8585 -46.7928 -13.6731 -3943.22 ENERGY: 3726 2606.2852 3622.5961 5536.7207 9.2351 -91290.4134 2429.6749 0.0000 0.0000 0.0000 -77085.9014 0.0000 -77085.9014 -77085.9014 0.0000 -4259.1688 -4254.6272 329585.6008 -4259.1688 -4254.6272 LINE MINIMIZER BRACKET: DX 4.33654e-06 3.14594e-05 DU -0.00308243 0.00724662 DUDX -37.1993 -25.8598 56.5941 PRESSURE: 3727 -4416.73 -63.8099 -47.1276 -63.8099 -4416.65 -12.5135 -47.1276 -12.5135 -3944.05 GPRESSURE: 3727 -4408.15 -63.0063 -46.237 -63.1267 -4412.49 -13.8727 -46.7898 -13.6912 -3943.24 ENERGY: 3727 2606.2817 3622.5973 5536.7204 9.2351 -91290.4090 2429.6748 0.0000 0.0000 0.0000 -77085.8997 0.0000 -77085.8997 -77085.8997 0.0000 -4259.1448 -4254.6258 329585.6008 -4259.1448 -4254.6258 LINE MINIMIZER BRACKET: DX 4.33654e-06 3.14594e-06 DU -0.00308243 0.00174525 DUDX -37.1993 -25.8598 -17.6127 PRESSURE: 3728 -4416.77 -63.827 -47.1268 -63.827 -4416.68 -12.5005 -47.1268 -12.5005 -3944.06 GPRESSURE: 3728 -4408.17 -63.0265 -46.2355 -63.1443 -4412.5 -13.8586 -46.7928 -13.6731 -3943.22 ENERGY: 3728 2606.2852 3622.5961 5536.7207 9.2351 -91290.4134 2429.6749 0.0000 0.0000 0.0000 -77085.9014 0.0000 -77085.9014 -77085.9014 0.0000 -4259.1688 -4254.6272 329585.6008 -4259.1688 -4254.6272 LINE MINIMIZER REDUCING GRADIENT FROM 2619.26 TO 2.61926 PRESSURE: 3729 -4397.88 -66.5769 -46.3916 -66.5769 -4402.83 -10.5166 -46.3916 -10.5166 -3932.38 GPRESSURE: 3729 -4404.09 -65.0073 -46.027 -65.1149 -4411.02 -10.6259 -45.8447 -10.7101 -3942.02 ENERGY: 3729 2601.2020 3620.8612 5536.6940 9.2187 -91284.5712 2429.2936 0.0000 0.0000 0.0000 -77087.3016 0.0000 -77087.3016 -77087.3016 0.0000 -4244.3612 -4252.3772 329585.6008 -4244.3612 -4252.3772 PRESSURE: 3730 -4379.6 -69.2952 -45.6673 -69.2952 -4389.73 -8.55844 -45.6673 -8.55844 -3921.41 GPRESSURE: 3730 -4399.98 -66.9329 -45.866 -67.0254 -4409.68 -7.43377 -44.9314 -7.79198 -3940.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2597.0678 3619.4714 5536.6898 9.2240 -91278.7206 2428.9868 0.0000 0.0000 0.0000 -77087.2807 0.0000 -77087.2807 -77087.2807 0.0000 -4230.2465 -4250.1860 329585.6008 -4230.2465 -4250.1860 LINE MINIMIZER BRACKET: DX 0.000791379 0.000791379 DU -1.4002 0.020979 DUDX -2619.26 -851.678 921.277 PRESSURE: 3731 -4388.97 -67.8759 -46.0285 -67.8759 -4396.44 -9.57291 -46.0285 -9.57291 -3926.95 GPRESSURE: 3731 -4402.13 -65.9265 -45.9308 -66.0236 -4410.41 -9.08255 -45.385 -9.29828 -3941.45 ENERGY: 3731 2599.0787 3620.1442 5536.6892 9.2186 -91281.7543 2429.1353 0.0000 0.0000 0.0000 -77087.4883 0.0000 -77087.4883 -77087.4883 0.0000 -4237.4531 -4251.3293 329585.6008 -4237.4531 -4251.3293 LINE MINIMIZER BRACKET: DX 0.000383745 0.000407634 DU -0.186667 0.207646 DUDX -851.678 7.40086 921.277 PRESSURE: 3732 -4389.85 -67.7469 -46.0628 -67.7469 -4397.08 -9.66068 -46.0628 -9.66068 -3927.48 GPRESSURE: 3732 -4402.32 -65.8361 -45.9376 -65.9341 -4410.47 -9.23013 -45.4285 -9.43231 -3941.51 ENERGY: 3732 2599.2810 3620.2122 5536.6894 9.2184 -91282.0354 2429.1504 0.0000 0.0000 0.0000 -77087.4840 0.0000 -77087.4840 -77087.4840 0.0000 -4238.1357 -4251.4328 329585.6008 -4238.1357 -4251.4328 LINE MINIMIZER BRACKET: DX 3.83745e-05 0.000407634 DU -0.00430022 0.207646 DUDX -78.5792 7.40086 921.277 PRESSURE: 3733 -4389.06 -67.8607 -46.0332 -67.8607 -4396.5 -9.58538 -46.0332 -9.58538 -3927 GPRESSURE: 3733 -4402.15 -65.9152 -45.9328 -66.0129 -4410.41 -9.10127 -45.3903 -9.31534 -3941.46 ENERGY: 3733 2599.0989 3620.1509 5536.6892 9.2186 -91281.7820 2429.1368 0.0000 0.0000 0.0000 -77087.4876 0.0000 -77087.4876 -77087.4876 0.0000 -4237.5208 -4251.3391 329585.6008 -4237.5208 -4251.3391 LINE MINIMIZER BRACKET: DX 3.83745e-06 0.000407634 DU -0.000721804 0.207646 DUDX -1.18378 7.40086 921.277 LINE MINIMIZER REDUCING GRADIENT FROM 2557.25 TO 2.55725 PRESSURE: 3734 -4388.61 -68.2674 -46.0218 -68.2674 -4394.53 -10.1865 -46.0218 -10.1865 -3926.45 GPRESSURE: 3734 -4399.79 -66.1483 -45.7913 -66.0172 -4406.05 -9.19045 -44.949 -9.20927 -3937.89 ENERGY: 3734 2600.0537 3619.5327 5536.6470 9.2108 -91282.6746 2428.9777 0.0000 0.0000 0.0000 -77088.2527 0.0000 -77088.2527 -77088.2527 0.0000 -4236.5292 -4247.9105 329585.6008 -4236.5292 -4247.9105 PRESSURE: 3735 -4388.48 -68.6619 -45.9939 -68.6619 -4392.74 -10.7999 -45.9939 -10.7999 -3926.11 GPRESSURE: 3735 -4397.6 -66.3658 -45.6365 -66.0014 -4401.73 -9.28969 -44.4987 -9.11417 -3934.39 ENERGY: 3735 2601.3041 3619.0140 5536.6096 9.2074 -91283.6196 2428.8365 0.0000 0.0000 0.0000 -77088.6481 0.0000 -77088.6481 -77088.6481 0.0000 -4235.7778 -4244.5729 329585.6008 -4235.7778 -4244.5729 PRESSURE: 3736 -4388.67 -69.3999 -45.8965 -69.3999 -4389.8 -12.0295 -45.8965 -12.0295 -3926.05 GPRESSURE: 3736 -4393.2 -66.7367 -45.3035 -65.9023 -4393.26 -9.49659 -43.576 -8.92633 -3927.55 ENERGY: 3736 2604.6926 3618.2750 5536.5488 9.2131 -91285.5365 2428.6099 0.0000 0.0000 0.0000 -77088.1971 0.0000 -77088.1971 -77088.1971 0.0000 -4234.8394 -4238.0060 329585.6008 -4234.8394 -4238.0060 LINE MINIMIZER BRACKET: DX 0.0003895 0.000778999 DU -0.395332 0.45101 DUDX -1481.59 -404.534 1753.9 PRESSURE: 3737 -4388.45 -68.8265 -45.9921 -68.8265 -4392.08 -11.0554 -45.9921 -11.0554 -3926 GPRESSURE: 3737 -4396.67 -66.4569 -45.5841 -65.9974 -4399.98 -9.33545 -44.326 -9.07625 -3932.93 ENERGY: 3737 2601.9043 3618.8295 5536.5956 9.2072 -91283.9993 2428.7837 0.0000 0.0000 0.0000 -77088.6790 0.0000 -77088.6790 -77088.6790 0.0000 -4235.5097 -4243.1966 329585.6008 -4235.5097 -4243.1966 LINE MINIMIZER BRACKET: DX 0.00016021 0.000618789 DU -0.0309886 0.481998 DUDX -404.534 38.8428 1753.9 PRESSURE: 3738 -4388.46 -68.8067 -45.9959 -68.8067 -4392.13 -11.027 -45.9959 -11.027 -3926.01 GPRESSURE: 3738 -4396.77 -66.4451 -45.593 -65.9939 -4400.15 -9.32796 -44.3465 -9.07692 -3933.08 ENERGY: 3738 2601.8420 3618.8472 5536.5969 9.2071 -91283.9606 2428.7888 0.0000 0.0000 0.0000 -77088.6785 0.0000 -77088.6785 -77088.6785 0.0000 -4235.5343 -4243.3332 329585.6008 -4235.5343 -4243.3332 LINE MINIMIZER BRACKET: DX 1.6021e-05 0.000618789 DU -0.000584613 0.481998 DUDX -5.48904 38.8428 1753.9 PRESSURE: 3739 -4388.45 -68.822 -45.9914 -68.822 -4392.1 -11.049 -45.9914 -11.049 -3926 GPRESSURE: 3739 -4396.7 -66.4543 -45.5847 -65.9969 -4400.03 -9.33467 -44.3296 -9.07745 -3932.97 ENERGY: 3739 2601.8882 3618.8341 5536.5959 9.2072 -91283.9901 2428.7850 0.0000 0.0000 0.0000 -77088.6797 0.0000 -77088.6797 -77088.6797 0.0000 -4235.5169 -4243.2327 329585.6008 -4235.5169 -4243.2327 LINE MINIMIZER BRACKET: DX 1.18907e-05 4.13033e-06 DU -0.00127769 0.000693081 DUDX -5.48904 27.4128 38.8428 PRESSURE: 3740 -4388.45 -68.8208 -45.9915 -68.8208 -4392.1 -11.0471 -45.9915 -11.0471 -3926 GPRESSURE: 3740 -4396.71 -66.4537 -45.5852 -65.9971 -4400.04 -9.33435 -44.331 -9.07774 -3932.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2601.8835 3618.8354 5536.5960 9.2072 -91283.9872 2428.7854 0.0000 0.0000 0.0000 -77088.6798 0.0000 -77088.6798 -77088.6798 0.0000 -4235.5188 -4243.2431 329585.6008 -4235.5188 -4243.2431 LINE MINIMIZER BRACKET: DX 1.06823e-05 1.20845e-06 DU -0.00132287 4.51716e-05 DUDX -5.48904 24.0676 27.4128 PRESSURE: 3741 -4388.45 -68.8181 -45.993 -68.8181 -4392.11 -11.0491 -45.993 -11.0491 -3926 GPRESSURE: 3741 -4396.71 -66.4516 -45.587 -65.9955 -4400.05 -9.33779 -44.3337 -9.08169 -3932.99 ENERGY: 3741 2601.8793 3618.8366 5536.5961 9.2072 -91283.9824 2428.7857 0.0000 0.0000 0.0000 -77088.6775 0.0000 -77088.6775 -77088.6775 0.0000 -4235.5178 -4243.2495 329585.6008 -4235.5178 -4243.2495 LINE MINIMIZER BRACKET: DX 1.06823e-06 1.20845e-06 DU -0.00228711 4.51716e-05 DUDX 21.107 24.0676 27.4128 PRESSURE: 3742 -4388.45 -68.8208 -45.9915 -68.8208 -4392.1 -11.0471 -45.9915 -11.0471 -3926 GPRESSURE: 3742 -4396.71 -66.4537 -45.5851 -65.9971 -4400.04 -9.33435 -44.331 -9.07774 -3932.98 ENERGY: 3742 2601.8835 3618.8354 5536.5960 9.2072 -91283.9872 2428.7854 0.0000 0.0000 0.0000 -77088.6798 0.0000 -77088.6798 -77088.6798 0.0000 -4235.5188 -4243.2431 329585.6008 -4235.5188 -4243.2431 LINE MINIMIZER REDUCING GRADIENT FROM 2346.23 TO 2.34623 PRESSURE: 3743 -4397.57 -68.2959 -45.7714 -68.2959 -4399.98 -11.4159 -45.7714 -11.4159 -3935.44 GPRESSURE: 3743 -4398.16 -66.6204 -45.4151 -65.4572 -4400.81 -9.7088 -43.5262 -9.10729 -3934.72 ENERGY: 3743 2604.8018 3618.8680 5536.5262 9.2225 -91287.8958 2428.9444 0.0000 0.0000 0.0000 -77089.5329 0.0000 -77089.5329 -77089.5329 0.0000 -4244.3285 -4244.5641 329585.6008 -4244.3285 -4244.5641 PRESSURE: 3744 -4406.75 -67.7218 -45.5888 -67.7218 -4407.92 -11.7831 -45.5888 -11.7831 -3944.89 GPRESSURE: 3744 -4399.53 -66.7397 -45.2886 -64.8627 -4401.52 -10.0846 -42.7615 -9.13548 -3936.33 ENERGY: 3744 2607.9424 3618.9833 5536.4610 9.2423 -91291.7108 2429.1205 0.0000 0.0000 0.0000 -77089.9613 0.0000 -77089.9613 -77089.9613 0.0000 -4253.1856 -4245.7910 329585.6008 -4253.1856 -4245.7910 PRESSURE: 3745 -4425.56 -66.5763 -45.2424 -66.5763 -4424.25 -12.5171 -45.2424 -12.5171 -3964.32 GPRESSURE: 3745 -4402.27 -66.9707 -45.0764 -63.6624 -4402.95 -10.8463 -41.2663 -9.2095 -3939.67 ENERGY: 3745 2614.8907 3619.4618 5536.3448 9.2952 -91299.3479 2429.5261 0.0000 0.0000 0.0000 -77089.8292 0.0000 -77089.8292 -77089.8292 0.0000 -4271.3763 -4248.2961 329585.6008 -4271.3763 -4248.2961 LINE MINIMIZER BRACKET: DX 0.000396866 0.000793733 DU -0.428411 0.132052 DUDX -1520.26 -693.31 965.203 PRESSURE: 3746 -4414.25 -67.2707 -45.4545 -67.2707 -4414.44 -12.093 -45.4545 -12.093 -3952.66 GPRESSURE: 3746 -4400.62 -66.8456 -45.2044 -64.391 -4402.1 -10.4061 -42.1603 -9.17845 -3937.68 ENERGY: 3746 2610.6372 3619.1364 5536.4119 9.2615 -91294.7937 2429.2754 0.0000 0.0000 0.0000 -77090.0713 0.0000 -77090.0713 -77090.0713 0.0000 -4260.4496 -4246.7977 329585.6008 -4260.4496 -4246.7977 LINE MINIMIZER BRACKET: DX 0.000320063 0.000473669 DU -0.110051 0.242103 DUDX -693.31 -25.1466 965.203 PRESSURE: 3747 -4415.37 -67.2072 -45.4184 -67.2072 -4415.4 -12.1252 -45.4184 -12.1252 -3953.82 GPRESSURE: 3747 -4400.78 -66.8646 -45.1771 -64.3234 -4402.17 -10.4401 -42.0567 -9.17125 -3937.88 ENERGY: 3747 2611.0483 3619.1637 5536.4049 9.2646 -91295.2489 2429.2993 0.0000 0.0000 0.0000 -77090.0682 0.0000 -77090.0682 -77090.0682 0.0000 -4261.5320 -4246.9469 329585.6008 -4261.5320 -4246.9469 LINE MINIMIZER BRACKET: DX 0.000320063 4.73669e-05 DU -0.110051 0.00310057 DUDX -693.31 -25.1466 73.8137 PRESSURE: 3748 -4414.41 -67.2651 -45.4482 -67.2651 -4414.57 -12.0949 -45.4482 -12.0949 -3952.82 GPRESSURE: 3748 -4400.64 -66.8515 -45.1993 -64.385 -4402.11 -10.408 -42.1443 -9.17462 -3937.71 ENERGY: 3748 2610.6941 3619.1401 5536.4109 9.2619 -91294.8571 2429.2787 0.0000 0.0000 0.0000 -77090.0714 0.0000 -77090.0714 -77090.0714 0.0000 -4260.5999 -4246.8188 329585.6008 -4260.5999 -4246.8188 LINE MINIMIZER BRACKET: DX 6.57313e-06 4.07938e-05 DU -7.66171e-05 0.00317719 DUDX -25.1466 -11.4145 73.8137 PRESSURE: 3749 -4414.5 -67.2606 -45.4475 -67.2606 -4414.66 -12.0996 -45.4475 -12.0996 -3952.92 GPRESSURE: 3749 -4400.65 -66.8544 -45.1992 -64.38 -4402.12 -10.4129 -42.1381 -9.176 -3937.72 ENERGY: 3749 2610.7294 3619.1425 5536.4103 9.2622 -91294.8959 2429.2807 0.0000 0.0000 0.0000 -77090.0709 0.0000 -77090.0709 -77090.0709 0.0000 -4260.6927 -4246.8312 329585.6008 -4260.6927 -4246.8312 LINE MINIMIZER BRACKET: DX 6.57313e-06 4.07938e-06 DU -7.66171e-05 0.000542778 DUDX -25.1466 -11.4145 -2.89082 PRESSURE: 3750 -4414.41 -67.2651 -45.4482 -67.2651 -4414.57 -12.0949 -45.4482 -12.0949 -3952.82 GPRESSURE: 3750 -4400.64 -66.8515 -45.1993 -64.385 -4402.11 -10.408 -42.1443 -9.17463 -3937.71 TIMING: 3750 CPU: 541.3, 0.143722/step Wall: 541.3, 0.143722/step, 0.00998068 hours remaining, 2578.519531 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 2610.6941 3619.1401 5536.4109 9.2619 -91294.8571 2429.2787 0.0000 0.0000 0.0000 -77090.0714 0.0000 -77090.0714 -77090.0714 0.0000 -4260.5999 -4246.8188 329585.6008 -4260.5999 -4246.8188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER REDUCING GRADIENT FROM 2210.95 TO 2.21095 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 -4413.1 -66.9814 -45.3768 -66.9814 -4413.38 -10.7024 -45.3768 -10.7024 -3952.35 GPRESSURE: 3751 -4400.86 -67.1855 -45.8016 -64.0752 -4402.74 -9.2818 -42.4616 -7.93685 -3938.89 ENERGY: 3751 2609.9139 3618.6056 5536.3894 9.2695 -91294.5597 2429.5491 0.0000 0.0000 0.0000 -77090.8322 0.0000 -77090.8322 -77090.8322 0.0000 -4259.6104 -4247.4972 329585.6008 -4259.6104 -4247.4972 PRESSURE: 3752 -4411.91 -66.7104 -45.3279 -66.7104 -4412.35 -9.33135 -45.3279 -9.33135 -3952.04 GPRESSURE: 3752 -4401.07 -67.5274 -46.4334 -63.7724 -4403.4 -8.18402 -42.8055 -6.721 -3940.11 ENERGY: 3752 2609.2909 3618.1305 5536.3710 9.2814 -91294.2689 2429.8358 0.0000 0.0000 0.0000 -77091.3594 0.0000 -77091.3594 -77091.3594 0.0000 -4258.7667 -4248.1933 329585.6008 -4258.7667 -4248.1933 PRESSURE: 3753 -4409.97 -66.1219 -45.2069 -66.1219 -4410.7 -6.59226 -45.2069 -6.59226 -3951.89 GPRESSURE: 3753 -4401.57 -68.1519 -47.6815 -63.1074 -4404.75 -6.00398 -43.4765 -4.30714 -3942.6 ENERGY: 3753 2608.5165 3617.3588 5536.3434 9.3183 -91293.7142 2430.4597 0.0000 0.0000 0.0000 -77091.7174 0.0000 -77091.7174 -77091.7174 0.0000 -4257.5234 -4249.6395 329585.6008 -4257.5234 -4249.6395 PRESSURE: 3754 -4407.48 -64.836 -44.9076 -64.836 -4409.02 -1.0409 -44.9076 -1.0409 -3953.46 GPRESSURE: 3754 -4402.43 -69.2577 -50.1749 -61.6003 -4407.54 -1.61338 -44.8019 0.547863 -3947.85 ENERGY: 3754 2608.8591 3616.5299 5536.3251 9.4443 -91292.5915 2431.9243 0.0000 0.0000 0.0000 -77089.5088 0.0000 -77089.5088 -77089.5088 0.0000 -4256.6567 -4252.6033 329585.6008 -4256.6567 -4252.6033 LINE MINIMIZER BRACKET: DX 0.000805103 0.00161021 DU -0.358033 2.20858 DUDX -1027.72 160.791 2557.65 PRESSURE: 3755 -4410.24 -66.2124 -45.2098 -66.2124 -4410.92 -6.95886 -45.2098 -6.95886 -3951.92 GPRESSURE: 3755 -4401.54 -68.0822 -47.5018 -63.2089 -4404.6 -6.29642 -43.3724 -4.62923 -3942.3 ENERGY: 3755 2608.5831 3617.4476 5536.3464 9.3124 -91293.8182 2430.3729 0.0000 0.0000 0.0000 -77091.7559 0.0000 -77091.7559 -77091.7559 0.0000 -4257.6926 -4249.4813 329585.6008 -4257.6926 -4249.4813 LINE MINIMIZER BRACKET: DX 0.000698205 0.000106899 DU -0.396531 0.0384986 DUDX -1027.72 2.63943 160.791 PRESSURE: 3756 -4410.41 -66.2676 -45.2136 -66.2676 -4411.06 -7.20137 -45.2136 -7.20137 -3951.89 GPRESSURE: 3756 -4401.51 -68.0337 -47.3861 -63.2713 -4404.5 -6.48902 -43.3065 -4.84289 -3942.06 ENERGY: 3756 2608.6326 3617.5078 5536.3484 9.3088 -91293.8681 2430.3169 0.0000 0.0000 0.0000 -77091.7537 0.0000 -77091.7537 -77091.7537 0.0000 -4257.7870 -4249.3566 329585.6008 -4257.7870 -4249.3566 LINE MINIMIZER BRACKET: DX 6.98205e-05 0.000106899 DU -0.0022033 0.0384986 DUDX -100.596 2.63943 160.791 PRESSURE: 3757 -4410.26 -66.2204 -45.2056 -66.2204 -4410.95 -6.9886 -45.2056 -6.9886 -3951.92 GPRESSURE: 3757 -4401.54 -68.0798 -47.4856 -63.2173 -4404.6 -6.32118 -43.3612 -4.65569 -3942.28 ENERGY: 3757 2608.5878 3617.4535 5536.3466 9.3121 -91293.8293 2430.3673 0.0000 0.0000 0.0000 -77091.7621 0.0000 -77091.7621 -77091.7621 0.0000 -4257.7090 -4249.4762 329585.6008 -4257.7090 -4249.4762 LINE MINIMIZER BRACKET: DX 6.28384e-05 6.98205e-06 DU -0.00842308 0.00621978 DUDX -100.596 -7.69155 2.63943 PRESSURE: 3758 -4410.26 -66.2193 -45.2063 -66.2193 -4410.94 -6.98661 -45.2063 -6.98661 -3951.92 GPRESSURE: 3758 -4401.55 -68.0797 -47.4876 -63.2162 -4404.6 -6.31972 -43.3627 -4.65401 -3942.28 ENERGY: 3758 2608.5873 3617.4529 5536.3466 9.3121 -91293.8295 2430.3678 0.0000 0.0000 0.0000 -77091.7628 0.0000 -77091.7628 -77091.7628 0.0000 -4257.7089 -4249.4784 329585.6008 -4257.7089 -4249.4784 LINE MINIMIZER BRACKET: DX 6.98205e-07 6.28384e-06 DU -0.000709311 0.0069291 DUDX -7.69155 -6.65727 2.63943 PRESSURE: 3759 -4410.26 -66.2185 -45.2094 -66.2185 -4410.94 -6.98242 -45.2094 -6.98242 -3951.92 GPRESSURE: 3759 -4401.55 -68.0796 -47.4918 -63.2155 -4404.6 -6.31601 -43.3665 -4.65043 -3942.28 ENERGY: 3759 2608.5869 3617.4524 5536.3465 9.3121 -91293.8274 2430.3683 0.0000 0.0000 0.0000 -77091.7611 0.0000 -77091.7611 -77091.7611 0.0000 -4257.7061 -4249.4773 329585.6008 -4257.7061 -4249.4773 LINE MINIMIZER BRACKET: DX 6.98205e-07 6.28384e-07 DU -0.000709311 0.00167715 DUDX -7.69155 -6.65727 -5.73674 PRESSURE: 3760 -4410.26 -66.2193 -45.2063 -66.2193 -4410.94 -6.98661 -45.2063 -6.98661 -3951.92 GPRESSURE: 3760 -4401.55 -68.0797 -47.4876 -63.2162 -4404.6 -6.31973 -43.3627 -4.65401 -3942.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2608.5873 3617.4529 5536.3466 9.3121 -91293.8295 2430.3678 0.0000 0.0000 0.0000 -77091.7628 0.0000 -77091.7628 -77091.7628 0.0000 -4257.7089 -4249.4784 329585.6008 -4257.7089 -4249.4784 LINE MINIMIZER REDUCING GRADIENT FROM 2807.66 TO 2.80766 PRESSURE: 3761 -4400.36 -67.2496 -46.5317 -67.2496 -4399.16 -10.3023 -46.5317 -10.3023 -3939.11 GPRESSURE: 3761 -4401.97 -69.1394 -48.9061 -63.8216 -4402.11 -10.0333 -45.4349 -9.22199 -3940.21 ENERGY: 3761 2604.1536 3616.1586 5536.2915 9.2636 -91290.0891 2431.2006 0.0000 0.0000 0.0000 -77093.0211 0.0000 -77093.0211 -77093.0211 0.0000 -4246.2121 -4248.0931 329585.6008 -4246.2121 -4248.0931 PRESSURE: 3762 -4391.16 -68.2909 -47.8305 -68.2909 -4388.1 -13.6233 -47.8305 -13.6233 -3927.11 GPRESSURE: 3762 -4402.44 -70.2012 -50.3195 -64.4264 -4399.69 -13.7727 -47.4969 -13.8167 -3938.27 ENERGY: 3762 2600.7176 3615.1563 5536.2468 9.2243 -91286.3716 2432.1210 0.0000 0.0000 0.0000 -77092.9056 0.0000 -77092.9056 -77092.9056 0.0000 -4235.4545 -4246.7980 329585.6008 -4235.4545 -4246.7980 LINE MINIMIZER BRACKET: DX 0.000701256 0.000701256 DU -1.25826 0.115435 DUDX -2807.66 -837.061 1140.3 PRESSURE: 3763 -4396.41 -67.6856 -47.0862 -67.6856 -4394.43 -11.6673 -47.0862 -11.6673 -3933.96 GPRESSURE: 3763 -4402.14 -69.5866 -49.5051 -64.0741 -4401.07 -11.5718 -46.3059 -11.117 -3939.34 ENERGY: 3763 2602.5965 3615.7043 5536.2716 9.2461 -91288.5111 2431.5742 0.0000 0.0000 0.0000 -77093.1183 0.0000 -77093.1183 -77093.1183 0.0000 -4241.6019 -4247.5153 329585.6008 -4241.6019 -4247.5153 LINE MINIMIZER BRACKET: DX 0.000293007 0.000408249 DU -0.097265 0.2127 DUDX -837.061 -11.8266 1140.3 PRESSURE: 3764 -4395.88 -67.744 -47.1667 -67.744 -4393.8 -11.8535 -47.1667 -11.8535 -3933.25 GPRESSURE: 3764 -4402.17 -69.6451 -49.5926 -64.1073 -4400.94 -11.7835 -46.4314 -11.376 -3939.22 ENERGY: 3764 2602.3934 3615.6450 5536.2689 9.2438 -91288.2986 2431.6275 0.0000 0.0000 0.0000 -77093.1199 0.0000 -77093.1199 -77093.1199 0.0000 -4240.9781 -4247.4450 329585.6008 -4240.9781 -4247.4450 LINE MINIMIZER BRACKET: DX 4.08249e-05 0.000367424 DU -0.00154786 0.214248 DUDX -11.8266 103.198 1140.3 PRESSURE: 3765 -4396.06 -67.7288 -47.1334 -67.7288 -4394.02 -11.779 -47.1334 -11.779 -3933.49 GPRESSURE: 3765 -4402.15 -69.6296 -49.556 -64.1011 -4400.98 -11.6996 -46.382 -11.2744 -3939.24 ENERGY: 3765 2602.4673 3615.6666 5536.2699 9.2446 -91288.3631 2431.6080 0.0000 0.0000 0.0000 -77093.1067 0.0000 -77093.1067 -77093.1067 0.0000 -4241.1904 -4247.4552 329585.6008 -4241.1904 -4247.4552 LINE MINIMIZER BRACKET: DX 1.4928e-05 0.000367424 DU -0.0132243 0.214248 DUDX 61.1266 103.198 1140.3 PRESSURE: 3766 -4395.88 -67.744 -47.1667 -67.744 -4393.8 -11.8535 -47.1667 -11.8535 -3933.25 GPRESSURE: 3766 -4402.17 -69.6451 -49.5926 -64.1073 -4400.94 -11.7835 -46.4314 -11.376 -3939.22 ENERGY: 3766 2602.3934 3615.6450 5536.2689 9.2438 -91288.2986 2431.6275 0.0000 0.0000 0.0000 -77093.1199 0.0000 -77093.1199 -77093.1199 0.0000 -4240.9781 -4247.4450 329585.6008 -4240.9781 -4247.4450 LINE MINIMIZER REDUCING GRADIENT FROM 2616.24 TO 2.61624 PRESSURE: 3767 -4397.15 -66.8825 -47.3816 -66.8825 -4395.97 -11.5093 -47.3816 -11.5093 -3936.17 GPRESSURE: 3767 -4402.05 -68.8396 -49.1303 -63.1898 -4401.54 -11.4191 -46.3869 -11.3466 -3940.78 ENERGY: 3767 2602.3146 3615.8917 5536.2048 9.2098 -91289.4832 2431.9585 0.0000 0.0000 0.0000 -77093.9038 0.0000 -77093.9038 -77093.9038 0.0000 -4243.0971 -4248.1225 329585.6008 -4243.0971 -4248.1225 PRESSURE: 3768 -4398.64 -65.969 -47.6353 -65.969 -4398.39 -11.1104 -47.6353 -11.1104 -3939.2 GPRESSURE: 3768 -4401.99 -67.9763 -48.7094 -62.22 -4402.22 -11.0055 -46.3819 -11.2639 -3942.3 ENERGY: 3768 2602.4459 3616.2008 5536.1434 9.1791 -91290.6864 2432.3097 0.0000 0.0000 0.0000 -77094.4075 0.0000 -77094.4075 -77094.4075 0.0000 -4245.4073 -4248.8359 329585.6008 -4245.4073 -4248.8359 PRESSURE: 3769 -4402.07 -64.2199 -48.109 -64.2199 -4403.56 -10.3531 -48.109 -10.3531 -3945.91 GPRESSURE: 3769 -4401.88 -66.3211 -47.8463 -60.3523 -4403.45 -10.2244 -46.3566 -11.1549 -3945.51 ENERGY: 3769 2603.3395 3617.0061 5536.0290 9.1273 -91293.0767 2433.0757 0.0000 0.0000 0.0000 -77094.4991 0.0000 -77094.4991 -77094.4991 0.0000 -4250.5141 -4250.2818 329585.6008 -4250.5141 -4250.2818 PRESSURE: 3770 -4410.88 -60.5381 -49.0681 -60.5381 -4416.03 -8.83219 -49.0681 -8.83219 -3961.51 GPRESSURE: 3770 -4401.75 -62.82 -46.1926 -56.4138 -4406.16 -8.68159 -46.3684 -10.9696 -3952.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2607.6553 3619.3650 5535.8336 9.0626 -91297.9224 2434.8793 0.0000 0.0000 0.0000 -77091.1265 0.0000 -77091.1265 -77091.1265 0.0000 -4262.8062 -4253.3739 329585.6008 -4262.8062 -4253.3739 LINE MINIMIZER BRACKET: DX 0.000707617 0.00141523 DU -0.091616 3.37257 DUDX -945.133 732.482 4115.05 PRESSURE: 3771 -4400.55 -64.9392 -47.9274 -64.9392 -4401.32 -10.6539 -47.9274 -10.6539 -3942.98 GPRESSURE: 3771 -4401.94 -67.0011 -48.2304 -61.1224 -4402.96 -10.532 -46.3854 -11.1809 -3944.14 ENERGY: 3771 2602.8570 3616.6335 5536.0762 9.1477 -91292.0778 2432.7397 0.0000 0.0000 0.0000 -77094.6237 0.0000 -77094.6237 -77094.6237 0.0000 -4248.2817 -4249.6799 329585.6008 -4248.2817 -4249.6799 LINE MINIMIZER BRACKET: DX 0.000406953 0.000300664 DU -0.216173 0.124557 DUDX -945.133 18.8645 732.482 PRESSURE: 3772 -4400.35 -65.048 -47.9016 -65.048 -4401.01 -10.6945 -47.9016 -10.6945 -3942.59 GPRESSURE: 3772 -4401.95 -67.1046 -48.2818 -61.2376 -4402.88 -10.5735 -46.3881 -11.1847 -3943.96 ENERGY: 3772 2602.8033 3616.5865 5536.0828 9.1507 -91291.9366 2432.6954 0.0000 0.0000 0.0000 -77094.6179 0.0000 -77094.6179 -77094.6179 0.0000 -4247.9819 -4249.5923 329585.6008 -4247.9819 -4249.5923 LINE MINIMIZER BRACKET: DX 4.06953e-05 0.000300664 DU -0.00574111 0.124557 DUDX -77.6146 18.8645 732.482 PRESSURE: 3773 -4400.53 -64.9505 -47.924 -64.9505 -4401.28 -10.6573 -47.924 -10.6573 -3942.94 GPRESSURE: 3773 -4401.94 -67.0121 -48.2346 -61.1342 -4402.95 -10.5356 -46.3848 -11.1807 -3944.12 ENERGY: 3773 2602.8515 3616.6287 5536.0769 9.1480 -91292.0616 2432.7353 0.0000 0.0000 0.0000 -77094.6213 0.0000 -77094.6213 -77094.6213 0.0000 -4248.2492 -4249.6686 329585.6008 -4248.2492 -4249.6686 LINE MINIMIZER BRACKET: DX 4.06953e-06 0.000300664 DU -0.00240371 0.124557 DUDX 9.2304 18.8645 732.482 PRESSURE: 3774 -4400.55 -64.9392 -47.9274 -64.9392 -4401.32 -10.6539 -47.9274 -10.6539 -3942.98 GPRESSURE: 3774 -4401.94 -67.0011 -48.2304 -61.1224 -4402.96 -10.532 -46.3854 -11.1809 -3944.14 ENERGY: 3774 2602.8570 3616.6335 5536.0762 9.1477 -91292.0778 2432.7397 0.0000 0.0000 0.0000 -77094.6237 0.0000 -77094.6237 -77094.6237 0.0000 -4248.2817 -4249.6799 329585.6008 -4248.2817 -4249.6799 LINE MINIMIZER REDUCING GRADIENT FROM 2976.97 TO 2.97697 PRESSURE: 3775 -4410.4 -62.0326 -47.2604 -62.0326 -4409.34 -9.80262 -47.2604 -9.80262 -3950.62 GPRESSURE: 3775 -4400.78 -63.8821 -47.1222 -58.3005 -4401.57 -9.63662 -45.7487 -10.3036 -3942.82 ENERGY: 3775 2606.3226 3618.2975 5535.9504 9.1435 -91298.7444 2433.0546 0.0000 0.0000 0.0000 -77095.9757 0.0000 -77095.9757 -77095.9757 0.0000 -4256.7846 -4248.3908 329585.6008 -4256.7846 -4248.3908 PRESSURE: 3776 -4421.07 -59.0259 -46.589 -59.0259 -4418.2 -8.93037 -46.589 -8.93037 -3959.1 GPRESSURE: 3776 -4399.78 -60.6608 -46.0366 -55.3779 -4400.33 -8.72745 -45.123 -9.42684 -3941.63 ENERGY: 3776 2610.6284 3620.2447 5535.8407 9.1639 -91305.5013 2433.4569 0.0000 0.0000 0.0000 -77096.1666 0.0000 -77096.1666 -77096.1666 0.0000 -4266.1243 -4247.2493 329585.6008 -4266.1243 -4247.2493 PRESSURE: 3777 -4444.34 -53.039 -45.4301 -53.039 -4437.8 -7.05024 -45.4301 -7.05024 -3978.57 GPRESSURE: 3777 -4397.75 -54.249 -44.0981 -49.5606 -4397.66 -6.79869 -44.0908 -7.56531 -3939.62 ENERGY: 3777 2621.7678 3624.9878 5535.6692 9.2791 -91318.9536 2434.5463 0.0000 0.0000 0.0000 -77092.7033 0.0000 -77092.7033 -77092.7033 0.0000 -4286.9015 -4245.0108 329585.6008 -4286.9015 -4245.0108 LINE MINIMIZER BRACKET: DX 0.000664244 0.00132849 DU -0.190867 3.4633 DUDX -1127.08 730.943 4480.37 PRESSURE: 3778 -4417.17 -60.0902 -46.8386 -60.0902 -4414.93 -9.25705 -46.8386 -9.25705 -3955.97 GPRESSURE: 3778 -4400.15 -61.8014 -46.4319 -56.4107 -4400.76 -9.06353 -45.3539 -9.7517 -3942.05 ENERGY: 3778 2608.9863 3619.5133 5535.8782 9.1538 -91303.0768 2433.3021 0.0000 0.0000 0.0000 -77096.2431 0.0000 -77096.2431 -77096.2431 0.0000 -4262.6893 -4247.6553 329585.6008 -4262.6893 -4247.6553 LINE MINIMIZER BRACKET: DX 0.000425841 0.000238402 DU -0.267376 0.0765094 DUDX -1127.08 62.8785 730.943 PRESSURE: 3779 -4416.48 -60.2791 -46.8816 -60.2791 -4414.38 -9.31993 -46.8816 -9.31993 -3955.42 GPRESSURE: 3779 -4400.21 -62.0031 -46.5021 -56.5946 -4400.86 -9.12895 -45.3945 -9.81408 -3942.13 ENERGY: 3779 2608.7044 3619.3864 5535.8851 9.1523 -91302.6489 2433.2757 0.0000 0.0000 0.0000 -77096.2450 0.0000 -77096.2450 -77096.2450 0.0000 -4262.0916 -4247.7345 329585.6008 -4262.0916 -4247.7345 LINE MINIMIZER BRACKET: DX 0.000383257 4.25841e-05 DU -0.269215 0.00183943 DUDX -1127.08 -56.3329 62.8785 PRESSURE: 3780 -4416.67 -60.2282 -46.876 -60.2282 -4414.53 -9.30834 -46.876 -9.30834 -3955.56 GPRESSURE: 3780 -4400.19 -61.9483 -46.4884 -56.5452 -4400.83 -9.11688 -45.3898 -9.80277 -3942.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2608.7838 3619.4222 5535.8832 9.1527 -91302.7646 2433.2832 0.0000 0.0000 0.0000 -77096.2396 0.0000 -77096.2396 -77096.2396 0.0000 -4262.2541 -4247.7057 329585.6008 -4262.2541 -4247.7057 LINE MINIMIZER BRACKET: DX 0.000383257 1.20513e-05 DU -0.269215 0.00538631 DUDX -1127.08 -56.3329 -22.657 PRESSURE: 3781 -4416.48 -60.2791 -46.8816 -60.2791 -4414.38 -9.31993 -46.8816 -9.31993 -3955.42 GPRESSURE: 3781 -4400.21 -62.0031 -46.5021 -56.5946 -4400.86 -9.12895 -45.3945 -9.81408 -3942.13 ENERGY: 3781 2608.7044 3619.3864 5535.8851 9.1523 -91302.6489 2433.2757 0.0000 0.0000 0.0000 -77096.2450 0.0000 -77096.2450 -77096.2450 0.0000 -4262.0916 -4247.7345 329585.6008 -4262.0916 -4247.7345 LINE MINIMIZER REDUCING GRADIENT FROM 2314.36 TO 2.31436 PRESSURE: 3782 -4410.76 -63.6235 -43.3263 -63.6235 -4408.01 -11.5046 -43.3263 -11.5046 -3947.43 GPRESSURE: 3782 -4400.01 -65.3864 -43.9859 -60.573 -4400.59 -10.462 -42.7045 -11.6193 -3940.65 ENERGY: 3782 2607.7167 3619.5612 5535.8267 9.1735 -91302.7639 2433.1441 0.0000 0.0000 0.0000 -77097.3417 0.0000 -77097.3417 -77097.3417 0.0000 -4255.3992 -4247.0823 329585.6008 -4255.3992 -4247.0823 PRESSURE: 3783 -4405.68 -66.9462 -39.7854 -66.9462 -4402.2 -13.6425 -39.7854 -13.6425 -3940.16 GPRESSURE: 3783 -4399.95 -68.7635 -41.5022 -64.5439 -4400.33 -11.7483 -40.0386 -13.3873 -3939.34 ENERGY: 3783 2607.6408 3619.9879 5535.7822 9.2094 -91302.9120 2433.0736 0.0000 0.0000 0.0000 -77097.2181 0.0000 -77097.2181 -77097.2181 0.0000 -4249.3475 -4246.5400 329585.6008 -4249.3475 -4246.5400 LINE MINIMIZER BRACKET: DX 0.000751755 0.000751755 DU -1.09669 0.123533 DUDX -2314.36 -672.919 971.44 PRESSURE: 3784 -4408.68 -64.9629 -41.919 -64.9629 -4405.58 -12.386 -41.919 -12.386 -3944.46 GPRESSURE: 3784 -4400.01 -66.7472 -43.0018 -62.1703 -4400.46 -11 -41.648 -12.3516 -3940.14 ENERGY: 3784 2607.5767 3619.7024 5535.8071 9.1862 -91302.8338 2433.1082 0.0000 0.0000 0.0000 -77097.4532 0.0000 -77097.4532 -77097.4532 0.0000 -4252.9072 -4246.8690 329585.6008 -4252.9072 -4246.8690 LINE MINIMIZER BRACKET: DX 0.000302104 0.000449651 DU -0.111514 0.235047 DUDX -672.919 -12.6983 971.44 PRESSURE: 3785 -4408.36 -65.1647 -41.6995 -65.1647 -4405.21 -12.5042 -41.6995 -12.5042 -3944 GPRESSURE: 3785 -4399.99 -66.9528 -42.846 -62.4104 -4400.42 -11.0686 -41.4809 -12.4483 -3940.04 ENERGY: 3785 2607.5684 3619.7269 5535.8044 9.1883 -91302.8266 2433.1038 0.0000 0.0000 0.0000 -77097.4348 0.0000 -77097.4348 -77097.4348 0.0000 -4252.5239 -4246.8171 329585.6008 -4252.5239 -4246.8171 LINE MINIMIZER BRACKET: DX 0.000302104 4.49651e-05 DU -0.111514 0.0183466 DUDX -672.919 -12.6983 85.6814 PRESSURE: 3786 -4408.65 -64.9839 -41.8976 -64.9839 -4405.54 -12.3989 -41.8976 -12.3989 -3944.41 GPRESSURE: 3786 -4400.01 -66.7685 -42.9868 -62.1953 -4400.45 -11.0086 -41.6319 -12.3621 -3940.12 ENERGY: 3786 2607.5757 3619.7048 5535.8069 9.1864 -91302.8309 2433.1078 0.0000 0.0000 0.0000 -77097.4493 0.0000 -77097.4493 -77097.4493 0.0000 -4252.8662 -4246.8611 329585.6008 -4252.8662 -4246.8611 LINE MINIMIZER BRACKET: DX 0.000302104 4.49651e-06 DU -0.111514 0.00386035 DUDX -672.919 -12.6983 -2.83502 PRESSURE: 3787 -4408.68 -64.9629 -41.919 -64.9629 -4405.58 -12.386 -41.919 -12.386 -3944.46 GPRESSURE: 3787 -4400.01 -66.7472 -43.0018 -62.1703 -4400.46 -11 -41.648 -12.3516 -3940.14 ENERGY: 3787 2607.5767 3619.7024 5535.8071 9.1862 -91302.8338 2433.1082 0.0000 0.0000 0.0000 -77097.4532 0.0000 -77097.4532 -77097.4532 0.0000 -4252.9072 -4246.8690 329585.6008 -4252.9072 -4246.8690 LINE MINIMIZER REDUCING GRADIENT FROM 2289.49 TO 2.28949 PRESSURE: 3788 -4399.23 -62.9808 -41.8461 -62.9808 -4397.3 -13.4666 -41.8461 -13.4666 -3939.93 GPRESSURE: 3788 -4397.48 -65.259 -42.7014 -60.7955 -4398.14 -11.344 -41.2074 -12.9015 -3941.86 ENERGY: 3788 2605.6445 3619.4025 5535.7754 9.1807 -91301.1653 2433.0398 0.0000 0.0000 0.0000 -77098.1225 0.0000 -77098.1225 -77098.1225 0.0000 -4245.4825 -4245.8270 329585.6008 -4245.4825 -4245.8270 PRESSURE: 3789 -4390.03 -61.0223 -41.7565 -61.0223 -4389.11 -14.5352 -41.7565 -14.5352 -3935.65 GPRESSURE: 3789 -4395.08 -63.7989 -42.3855 -59.4459 -4395.79 -11.6786 -40.754 -13.4409 -3943.7 ENERGY: 3789 2603.8827 3619.1661 5535.7464 9.1789 -91299.5486 2432.9864 0.0000 0.0000 0.0000 -77098.5882 0.0000 -77098.5882 -77098.5882 0.0000 -4238.2619 -4244.8577 329585.6008 -4238.2619 -4244.8577 PRESSURE: 3790 -4372.06 -57.0868 -41.5677 -57.0868 -4373.17 -16.6896 -41.5677 -16.6896 -3927.6 GPRESSURE: 3790 -4390.34 -60.8675 -41.7607 -56.7415 -4391.13 -12.374 -39.8475 -14.5497 -3947.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2600.8699 3618.8840 5535.6968 9.1864 -91296.3410 2432.9262 0.0000 0.0000 0.0000 -77098.7777 0.0000 -77098.7777 -77098.7777 0.0000 -4224.2786 -4242.9876 329585.6008 -4224.2786 -4242.9876 PRESSURE: 3791 -4337.83 -49.1961 -41.2762 -49.1961 -4343.09 -21.0504 -41.2762 -21.0504 -3913.08 GPRESSURE: 3791 -4381.09 -55.0214 -40.6466 -51.3541 -4382.01 -13.8511 -38.1741 -16.8738 -3955.02 ENERGY: 3791 2596.8887 3619.0822 5535.6317 9.2464 -91289.9176 2433.0056 0.0000 0.0000 0.0000 -77096.0631 0.0000 -77096.0631 -77096.0631 0.0000 -4198.0004 -4239.3715 329585.6008 -4198.0004 -4239.3715 LINE MINIMIZER BRACKET: DX 0.000732606 0.00146521 DU -0.189471 2.71455 DUDX -922.551 447.539 3204.38 PRESSURE: 3792 -4377.69 -58.3418 -41.6275 -58.3418 -4378.19 -16.0004 -41.6275 -16.0004 -3930.09 GPRESSURE: 3792 -4391.83 -61.8044 -41.9563 -57.6041 -4392.63 -12.1477 -40.1337 -14.1921 -3946.29 ENERGY: 3792 2601.7508 3618.9459 5535.7113 9.1824 -91297.3636 2432.9384 0.0000 0.0000 0.0000 -77098.8348 0.0000 -77098.8348 -77098.8348 0.0000 -4228.6553 -4243.5826 329585.6008 -4228.6553 -4243.5826 LINE MINIMIZER BRACKET: DX 0.000500458 0.000232148 DU -0.246615 0.0571436 DUDX -922.551 12.9466 447.539 PRESSURE: 3793 -4378.92 -58.62 -41.6378 -58.62 -4379.26 -15.8435 -41.6378 -15.8435 -3930.64 GPRESSURE: 3793 -4392.16 -62.0133 -41.996 -57.7977 -4392.94 -12.0902 -40.192 -14.1065 -3946.03 ENERGY: 3793 2601.9497 3618.9626 5535.7145 9.1818 -91297.5816 2432.9419 0.0000 0.0000 0.0000 -77098.8311 0.0000 -77098.8311 -77098.8311 0.0000 -4229.6034 -4243.7085 329585.6008 -4229.6034 -4243.7085 LINE MINIMIZER BRACKET: DX 5.00458e-05 0.000232148 DU -0.00369919 0.0571436 DUDX -80.7062 12.9466 447.539 PRESSURE: 3794 -4377.81 -58.3707 -41.6255 -58.3707 -4378.3 -15.9847 -41.6255 -15.9847 -3930.14 GPRESSURE: 3794 -4391.86 -61.8266 -41.9573 -57.6248 -4392.67 -12.1423 -40.1367 -14.1834 -3946.26 ENERGY: 3794 2601.7706 3618.9475 5535.7116 9.1824 -91297.3850 2432.9387 0.0000 0.0000 0.0000 -77098.8342 0.0000 -77098.8342 -77098.8342 0.0000 -4228.7495 -4243.5947 329585.6008 -4228.7495 -4243.5947 LINE MINIMIZER BRACKET: DX 5.00458e-06 0.000232148 DU -0.000579473 0.0571436 DUDX 3.57447 12.9466 447.539 PRESSURE: 3795 -4377.69 -58.3418 -41.6275 -58.3418 -4378.19 -16.0004 -41.6275 -16.0004 -3930.09 GPRESSURE: 3795 -4391.83 -61.8044 -41.9563 -57.6041 -4392.63 -12.1477 -40.1337 -14.1921 -3946.29 ENERGY: 3795 2601.7508 3618.9459 5535.7113 9.1824 -91297.3636 2432.9384 0.0000 0.0000 0.0000 -77098.8348 0.0000 -77098.8348 -77098.8348 0.0000 -4228.6553 -4243.5826 329585.6008 -4228.6553 -4243.5826 LINE MINIMIZER REDUCING GRADIENT FROM 2482.88 TO 2.48288 PRESSURE: 3796 -4380.96 -60.3493 -43.4651 -60.3493 -4381.56 -14.5831 -43.4651 -14.5831 -3929.09 GPRESSURE: 3796 -4393.26 -63.4837 -41.9291 -60.0509 -4393.55 -10.8601 -40.7059 -13.111 -3943.56 ENERGY: 3796 2602.3332 3619.7421 5535.6408 9.1885 -91299.9226 2433.0576 0.0000 0.0000 0.0000 -77099.9604 0.0000 -77099.9604 -77099.9604 0.0000 -4230.5366 -4243.4550 329585.6008 -4230.5366 -4243.4550 PRESSURE: 3797 -4384.82 -62.3665 -45.3653 -62.3665 -4385.67 -13.1011 -45.3653 -13.1011 -3928.76 GPRESSURE: 3797 -4394.74 -65.1899 -41.9782 -62.5242 -4394.6 -9.5188 -41.3573 -11.9886 -3940.9 ENERGY: 3797 2603.6860 3620.7945 5535.5814 9.2060 -91302.5169 2433.2504 0.0000 0.0000 0.0000 -77099.9986 0.0000 -77099.9986 -77099.9986 0.0000 -4233.0856 -4243.4115 329585.6008 -4233.0856 -4243.4115 PRESSURE: 3798 -4394.28 -66.3991 -49.0076 -66.3991 -4395.82 -10.1676 -49.0076 -10.1676 -3930.38 GPRESSURE: 3798 -4397.81 -68.673 -41.9668 -67.5444 -4396.8 -6.89854 -42.5493 -9.82063 -3936 ENERGY: 3798 2608.7115 3623.6679 5535.4956 9.2754 -91307.8089 2433.8768 0.0000 0.0000 0.0000 -77096.7818 0.0000 -77096.7818 -77096.7818 0.0000 -4240.1610 -4243.5379 329585.6008 -4240.1610 -4243.5379 LINE MINIMIZER BRACKET: DX 0.000689726 0.00137945 DU -0.0381621 3.21684 DUDX -895.43 699.642 3919.07 PRESSURE: 3799 -4382.93 -61.4189 -44.5049 -61.4189 -4383.66 -13.7874 -44.5049 -13.7874 -3928.78 GPRESSURE: 3799 -4394.02 -64.383 -41.9745 -61.3626 -4394.08 -10.1388 -41.0745 -12.5064 -3942.07 ENERGY: 3799 2602.9632 3620.2750 5535.6075 9.1965 -91301.2828 2433.1517 0.0000 0.0000 0.0000 -77100.0889 0.0000 -77100.0889 -77100.0889 0.0000 -4231.7894 -4243.3894 329585.6008 -4231.7894 -4243.3894 LINE MINIMIZER BRACKET: DX 0.000370137 0.000319589 DU -0.128425 0.090263 DUDX -895.43 -40.4802 699.642 PRESSURE: 3800 -4383.1 -61.5052 -44.5991 -61.5052 -4383.84 -13.7188 -44.5991 -13.7188 -3928.75 GPRESSURE: 3800 -4394.07 -64.454 -41.9831 -61.4704 -4394.12 -10.0764 -41.1115 -12.4551 -3941.94 TIMING: 3800 CPU: 548.493, 0.143852/step Wall: 548.493, 0.143852/step, 0.00799175 hours remaining, 2578.183594 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: 3800 2603.0281 3620.3245 5535.6048 9.1973 -91301.3939 2433.1608 0.0000 0.0000 0.0000 -77100.0784 0.0000 -77100.0784 -77100.0784 0.0000 -4231.8986 -4243.3767 329585.6008 -4231.8986 -4243.3767 LINE MINIMIZER BRACKET: DX 0.000370137 3.19589e-05 DU -0.128425 0.0104627 DUDX -895.43 -40.4802 33.4585 PRESSURE: 3801 -4382.95 -61.4289 -44.5167 -61.4289 -4383.68 -13.7761 -44.5167 -13.7761 -3928.77 GPRESSURE: 3801 -4394.03 -64.3914 -41.9778 -61.3745 -4394.09 -10.1282 -41.0805 -12.4969 -3942.05 ENERGY: 3801 2602.9696 3620.2799 5535.6072 9.1966 -91301.2935 2433.1526 0.0000 0.0000 0.0000 -77100.0876 0.0000 -77100.0876 -77100.0876 0.0000 -4231.7998 -4243.3877 329585.6008 -4231.7998 -4243.3877 LINE MINIMIZER BRACKET: DX 0.000370137 3.19589e-06 DU -0.128425 0.00131806 DUDX -895.43 -40.4802 -33.0838 PRESSURE: 3802 -4382.93 -61.4189 -44.5049 -61.4189 -4383.66 -13.7874 -44.5049 -13.7874 -3928.78 GPRESSURE: 3802 -4394.02 -64.383 -41.9745 -61.3626 -4394.08 -10.1388 -41.0745 -12.5064 -3942.07 ENERGY: 3802 2602.9632 3620.2750 5535.6075 9.1965 -91301.2828 2433.1517 0.0000 0.0000 0.0000 -77100.0889 0.0000 -77100.0889 -77100.0889 0.0000 -4231.7894 -4243.3894 329585.6008 -4231.7894 -4243.3894 LINE MINIMIZER REDUCING GRADIENT FROM 2569.81 TO 2.56981 PRESSURE: 3803 -4398.02 -63.416 -44.1105 -63.416 -4397.52 -11.4888 -44.1105 -11.4888 -3945.74 GPRESSURE: 3803 -4396.47 -65.3941 -41.4552 -63.3341 -4396.92 -9.11023 -41.6449 -12.412 -3945.32 ENERGY: 3803 2606.0902 3621.2265 5535.5228 9.2380 -91307.0290 2433.6410 0.0000 0.0000 0.0000 -77101.3105 0.0000 -77101.3105 -77101.3105 0.0000 -4247.0928 -4246.2375 329585.6008 -4247.0928 -4246.2375 PRESSURE: 3804 -4413.6 -65.3658 -43.6717 -65.3658 -4412.01 -9.13846 -43.6717 -9.13846 -3963.35 GPRESSURE: 3804 -4398.84 -66.3795 -40.9082 -65.2843 -4399.77 -8.05411 -42.1823 -12.294 -3948.57 ENERGY: 3804 2609.9926 3622.4084 5535.4499 9.2957 -91312.7375 2434.2130 0.0000 0.0000 0.0000 -77101.3780 0.0000 -77101.3780 -77101.3780 0.0000 -4262.9848 -4249.0639 329585.6008 -4262.9848 -4249.0639 PRESSURE: 3805 -4446.68 -69.1839 -42.8587 -69.1839 -4442.87 -4.30511 -42.8587 -4.30511 -4001.09 GPRESSURE: 3805 -4403.82 -68.3477 -39.9356 -69.1726 -4405.47 -5.8475 -43.3684 -11.979 -3955.68 ENERGY: 3805 2620.1335 3625.4648 5535.3391 9.4597 -91324.3544 2435.6264 0.0000 0.0000 0.0000 -77098.3310 0.0000 -77098.3310 -77098.3310 0.0000 -4296.8803 -4254.9903 329585.6008 -4296.8803 -4254.9903 LINE MINIMIZER BRACKET: DX 0.000677483 0.00135497 DU -0.0674975 3.04698 DUDX -968.659 641.556 3899.12 PRESSURE: 3806 -4406.81 -64.5149 -43.8704 -64.5149 -4405.71 -10.1868 -43.8704 -10.1868 -3955.67 GPRESSURE: 3806 -4397.84 -65.9437 -41.1512 -64.4319 -4398.59 -8.53963 -41.9568 -12.3741 -3947.19 ENERGY: 3806 2608.2084 3621.8686 5535.4800 9.2687 -91310.2958 2433.9550 0.0000 0.0000 0.0000 -77101.5151 0.0000 -77101.5151 -77101.5151 0.0000 -4256.0634 -4247.8722 329585.6008 -4256.0634 -4247.8722 LINE MINIMIZER BRACKET: DX 0.000384275 0.000293208 DU -0.204627 0.13713 DUDX -968.659 -56.5854 641.556 PRESSURE: 3807 -4407.47 -64.5999 -43.8548 -64.5999 -4406.32 -10.0792 -43.8548 -10.0792 -3956.42 GPRESSURE: 3807 -4397.93 -65.9866 -41.1317 -64.5171 -4398.7 -8.48829 -41.9838 -12.3625 -3947.31 ENERGY: 3807 2608.3802 3621.9206 5535.4769 9.2713 -91310.5288 2433.9800 0.0000 0.0000 0.0000 -77101.4997 0.0000 -77101.4997 -77101.4997 0.0000 -4256.7372 -4247.9781 329585.6008 -4256.7372 -4247.9781 LINE MINIMIZER BRACKET: DX 0.000384275 2.93208e-05 DU -0.204627 0.0153734 DUDX -968.659 -56.5854 13.1088 PRESSURE: 3808 -4406.87 -64.5226 -43.8689 -64.5226 -4405.78 -10.1758 -43.8689 -10.1758 -3955.75 GPRESSURE: 3808 -4397.84 -65.9477 -41.149 -64.4397 -4398.6 -8.53424 -41.9593 -12.3726 -3947.2 ENERGY: 3808 2608.2255 3621.8738 5535.4797 9.2690 -91310.3194 2433.9575 0.0000 0.0000 0.0000 -77101.5140 0.0000 -77101.5140 -77101.5140 0.0000 -4256.1311 -4247.8832 329585.6008 -4256.1311 -4247.8832 LINE MINIMIZER BRACKET: DX 0.000384275 2.93208e-06 DU -0.204627 0.00110027 DUDX -968.659 -56.5854 -49.6126 PRESSURE: 3809 -4406.81 -64.5149 -43.8704 -64.5149 -4405.71 -10.1868 -43.8704 -10.1868 -3955.67 GPRESSURE: 3809 -4397.84 -65.9437 -41.1512 -64.4319 -4398.59 -8.53963 -41.9568 -12.3741 -3947.19 ENERGY: 3809 2608.2084 3621.8686 5535.4800 9.2687 -91310.2958 2433.9550 0.0000 0.0000 0.0000 -77101.5151 0.0000 -77101.5151 -77101.5151 0.0000 -4256.0634 -4247.8722 329585.6008 -4256.0634 -4247.8722 LINE MINIMIZER REDUCING GRADIENT FROM 2337.08 TO 2.33708 PRESSURE: 3810 -4407.75 -63.3685 -43.4728 -63.3685 -4408.14 -10.2463 -43.4728 -10.2463 -3957.89 GPRESSURE: 3810 -4399.06 -64.6121 -41.7999 -63.4229 -4401.6 -8.17853 -42.7798 -12.8095 -3947.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2607.5195 3620.9050 5535.3853 9.2915 -91309.9754 2434.2760 0.0000 0.0000 0.0000 -77102.5980 0.0000 -77102.5980 -77102.5980 0.0000 -4257.9284 -4249.4968 329585.6008 -4257.9284 -4249.4968 PRESSURE: 3811 -4409.45 -62.2136 -43.1224 -62.2136 -4411.31 -10.265 -43.1224 -10.265 -3960.81 GPRESSURE: 3811 -4400.51 -63.2903 -42.5026 -62.4266 -4404.79 -7.78966 -43.6553 -13.2227 -3948.61 ENERGY: 3811 2607.4944 3620.1581 5535.2996 9.3256 -91309.7993 2434.6785 0.0000 0.0000 0.0000 -77102.8432 0.0000 -77102.8432 -77102.8432 0.0000 -4260.5247 -4251.3009 329585.6008 -4260.5247 -4251.3009 PRESSURE: 3812 -4414.48 -59.9352 -42.5695 -59.9352 -4419.31 -10.2343 -42.5695 -10.2343 -3968.53 GPRESSURE: 3812 -4403.49 -60.7455 -44.0906 -60.5294 -4411.1 -7.00641 -45.5695 -14.0386 -3950.34 ENERGY: 3812 2609.4394 3619.3151 5535.1547 9.4278 -91309.4933 2435.7451 0.0000 0.0000 0.0000 -77100.4112 0.0000 -77100.4112 -77100.4112 0.0000 -4267.4410 -4254.9753 329585.6008 -4267.4410 -4254.9753 LINE MINIMIZER BRACKET: DX 0.000701847 0.00140369 DU -0.245167 2.43202 DUDX -978.07 386.9 3141.19 PRESSURE: 3813 -4408.97 -62.5066 -43.2046 -62.5066 -4410.44 -10.2872 -43.2046 -10.2872 -3960.01 GPRESSURE: 3813 -4400.15 -63.6246 -42.3097 -62.6771 -4403.97 -7.9158 -43.4158 -13.1412 -3948.42 ENERGY: 3813 2607.4367 3620.3333 5535.3213 9.3156 -91309.8633 2434.5646 0.0000 0.0000 0.0000 -77102.8919 0.0000 -77102.8919 -77102.8919 0.0000 -4259.8090 -4250.8464 329585.6008 -4259.8090 -4250.8464 LINE MINIMIZER BRACKET: DX 0.000517428 0.000184419 DU -0.29383 0.0486634 DUDX -978.07 27.5733 386.9 PRESSURE: 3814 -4408.83 -62.5917 -43.2332 -62.5917 -4410.19 -10.2951 -43.2332 -10.2951 -3959.78 GPRESSURE: 3814 -4400.03 -63.7223 -42.2614 -62.75 -4403.72 -7.95482 -43.3538 -13.1191 -3948.36 ENERGY: 3814 2607.4287 3620.3852 5535.3275 9.3129 -91309.8693 2434.5337 0.0000 0.0000 0.0000 -77102.8814 0.0000 -77102.8814 -77102.8814 0.0000 -4259.6011 -4250.7045 329585.6008 -4259.6011 -4250.7045 LINE MINIMIZER BRACKET: DX 5.17428e-05 0.000184419 DU -0.0104856 0.0486634 DUDX -73.1687 27.5733 386.9 PRESSURE: 3815 -4408.96 -62.5196 -43.2085 -62.5196 -4410.42 -10.287 -43.2085 -10.287 -3959.99 GPRESSURE: 3815 -4400.14 -63.6388 -42.306 -62.6891 -4403.95 -7.91857 -43.4105 -13.1382 -3948.42 ENERGY: 3815 2607.4357 3620.3385 5535.3219 9.3153 -91309.8653 2434.5615 0.0000 0.0000 0.0000 -77102.8924 0.0000 -77102.8924 -77102.8924 0.0000 -4259.7897 -4250.8340 329585.6008 -4259.7897 -4250.8340 LINE MINIMIZER BRACKET: DX 4.65685e-05 5.17428e-06 DU -0.0110515 0.000565983 DUDX -73.1687 17.488 27.5733 PRESSURE: 3816 -4408.96 -62.5259 -43.2115 -62.5259 -4410.4 -10.2849 -43.2115 -10.2849 -3959.97 GPRESSURE: 3816 -4400.14 -63.646 -42.302 -62.6941 -4403.93 -7.91918 -43.4054 -13.1332 -3948.41 ENERGY: 3816 2607.4349 3620.3431 5535.3224 9.3150 -91309.8707 2434.5587 0.0000 0.0000 0.0000 -77102.8965 0.0000 -77102.8965 -77102.8965 0.0000 -4259.7765 -4250.8269 329585.6008 -4259.7765 -4250.8269 LINE MINIMIZER BRACKET: DX 4.19117e-05 4.65685e-06 DU -0.015147 0.00409548 DUDX -73.1687 8.42294 17.488 PRESSURE: 3817 -4408.94 -62.5328 -43.2125 -62.5328 -4410.38 -10.29 -43.2125 -10.29 -3959.95 GPRESSURE: 3817 -4400.12 -63.654 -42.2965 -62.6999 -4403.91 -7.92693 -43.3993 -13.136 -3948.4 ENERGY: 3817 2607.4342 3620.3473 5535.3229 9.3148 -91309.8678 2434.5562 0.0000 0.0000 0.0000 -77102.8925 0.0000 -77102.8925 -77102.8925 0.0000 -4259.7558 -4250.8115 329585.6008 -4259.7558 -4250.8115 LINE MINIMIZER BRACKET: DX 4.19117e-06 4.65685e-06 DU -0.0040518 0.00409548 DUDX 0.290903 8.42294 17.488 PRESSURE: 3818 -4408.96 -62.5259 -43.2115 -62.5259 -4410.4 -10.2849 -43.2115 -10.2849 -3959.97 GPRESSURE: 3818 -4400.14 -63.646 -42.302 -62.6941 -4403.93 -7.91917 -43.4054 -13.1332 -3948.41 ENERGY: 3818 2607.4349 3620.3431 5535.3224 9.3150 -91309.8707 2434.5587 0.0000 0.0000 0.0000 -77102.8965 0.0000 -77102.8965 -77102.8965 0.0000 -4259.7765 -4250.8269 329585.6008 -4259.7765 -4250.8269 LINE MINIMIZER REDUCING GRADIENT FROM 2334.19 TO 2.33419 PRESSURE: 3819 -4398.51 -63.5141 -45.0615 -63.5141 -4402.46 -8.61544 -45.0615 -8.61544 -3948.23 GPRESSURE: 3819 -4398.52 -64.6137 -43.6719 -63.9001 -4403.3 -5.47615 -43.8438 -10.7757 -3944.91 ENERGY: 3819 2604.5920 3618.3487 5535.2537 9.2871 -91305.6989 2434.2544 0.0000 0.0000 0.0000 -77103.9631 0.0000 -77103.9631 -77103.9631 0.0000 -4249.7336 -4248.9118 329585.6008 -4249.7336 -4248.9118 PRESSURE: 3820 -4388.72 -64.4621 -46.8878 -64.4621 -4395.07 -7.00896 -46.8878 -7.00896 -3937.13 GPRESSURE: 3820 -4397.05 -65.5603 -45.03 -65.0884 -4402.64 -3.12014 -44.2626 -8.51328 -3941.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2602.5088 3616.5794 5535.1946 9.2679 -91301.5634 2434.0311 0.0000 0.0000 0.0000 -77103.9816 0.0000 -77103.9816 -77103.9816 0.0000 -4240.3075 -4247.0596 329585.6008 -4240.3075 -4247.0596 PRESSURE: 3821 -4370.83 -66.3155 -50.5219 -66.3155 -4382.07 -3.60801 -50.5219 -3.60801 -3916.85 GPRESSURE: 3821 -4394.23 -67.4778 -47.7692 -67.4932 -4401.4 1.69095 -45.1039 -3.89159 -3934.88 ENERGY: 3821 2600.6255 3613.7174 5535.1056 9.2553 -91293.3681 2433.8419 0.0000 0.0000 0.0000 -77100.8223 0.0000 -77100.8223 -77100.8223 0.0000 -4223.2523 -4243.5049 329585.6008 -4223.2523 -4243.5049 LINE MINIMIZER BRACKET: DX 0.000681713 0.00136343 DU -0.0185127 3.15927 DUDX -785.78 767.853 3896.54 PRESSURE: 3822 -4393.38 -63.9808 -46.0299 -63.9808 -4398.52 -7.80718 -46.0299 -7.80718 -3942.44 GPRESSURE: 3822 -4397.75 -65.0766 -44.397 -64.4874 -4402.92 -4.27744 -44.0837 -9.62544 -3943.16 ENERGY: 3822 2603.4199 3617.4057 5535.2219 9.2761 -91303.5526 2434.1286 0.0000 0.0000 0.0000 -77104.1003 0.0000 -77104.1003 -77104.1003 0.0000 -4244.7787 -4247.9424 329585.6008 -4244.7787 -4247.9424 LINE MINIMIZER BRACKET: DX 0.0003525 0.000329213 DU -0.137273 0.118761 DUDX -785.78 16.6734 767.853 PRESSURE: 3823 -4393.88 -63.9277 -45.9324 -63.9277 -4398.91 -7.88317 -45.9324 -7.88317 -3943.01 GPRESSURE: 3823 -4397.83 -65.0237 -44.3229 -64.4215 -4402.96 -4.39193 -44.0588 -9.73594 -3943.33 ENERGY: 3823 2603.5280 3617.4973 5535.2250 9.2771 -91303.7680 2434.1402 0.0000 0.0000 0.0000 -77104.1004 0.0000 -77104.1004 -77104.1004 0.0000 -4245.2682 -4248.0400 329585.6008 -4245.2682 -4248.0400 LINE MINIMIZER BRACKET: DX 0.00031725 3.525e-05 DU -0.137357 8.32029e-05 DUDX -785.78 -63.6665 16.6734 PRESSURE: 3824 -4393.64 -63.9525 -45.9836 -63.9525 -4398.72 -7.84619 -45.9836 -7.84619 -3942.74 GPRESSURE: 3824 -4397.79 -65.0484 -44.3624 -64.4527 -4402.94 -4.33597 -44.0747 -9.68245 -3943.25 ENERGY: 3824 2603.4756 3617.4531 5535.2235 9.2766 -91303.6657 2434.1346 0.0000 0.0000 0.0000 -77104.1022 0.0000 -77104.1022 -77104.1022 0.0000 -4245.0337 -4247.9945 329585.6008 -4245.0337 -4247.9945 LINE MINIMIZER BRACKET: DX 1.69949e-05 1.82551e-05 DU -0.00182067 0.00190387 DUDX -63.6665 -24.935 16.6734 PRESSURE: 3825 -4393.62 -63.9554 -45.9902 -63.9554 -4398.7 -7.84212 -45.9902 -7.84212 -3942.71 GPRESSURE: 3825 -4397.79 -65.0514 -44.3679 -64.4563 -4402.94 -4.32984 -44.0775 -9.67667 -3943.24 ENERGY: 3825 2603.4700 3617.4483 5535.2233 9.2765 -91303.6550 2434.1340 0.0000 0.0000 0.0000 -77104.1027 0.0000 -77104.1027 -77104.1027 0.0000 -4245.0091 -4247.9902 329585.6008 -4245.0091 -4247.9902 LINE MINIMIZER BRACKET: DX 1.82551e-06 1.64295e-05 DU -0.000520703 0.00242457 DUDX -24.935 -20.7773 16.6734 PRESSURE: 3826 -4393.59 -63.9589 -45.9941 -63.9589 -4398.68 -7.83887 -45.9941 -7.83887 -3942.68 GPRESSURE: 3826 -4397.79 -65.0549 -44.3707 -64.4604 -4402.93 -4.32466 -44.078 -9.67186 -3943.24 ENERGY: 3826 2603.4650 3617.4441 5535.2232 9.2765 -91303.6443 2434.1335 0.0000 0.0000 0.0000 -77104.1020 0.0000 -77104.1020 -77104.1020 0.0000 -4244.9853 -4247.9848 329585.6008 -4244.9853 -4247.9848 LINE MINIMIZER BRACKET: DX 1.82551e-06 1.64295e-06 DU -0.000520703 0.000735246 DUDX -24.935 -20.7773 -17.0328 PRESSURE: 3827 -4393.62 -63.9554 -45.9902 -63.9554 -4398.7 -7.84212 -45.9902 -7.84212 -3942.71 GPRESSURE: 3827 -4397.79 -65.0514 -44.3679 -64.4563 -4402.94 -4.32984 -44.0775 -9.67667 -3943.24 ENERGY: 3827 2603.4700 3617.4483 5535.2233 9.2765 -91303.6550 2434.1340 0.0000 0.0000 0.0000 -77104.1028 0.0000 -77104.1028 -77104.1028 0.0000 -4245.0091 -4247.9902 329585.6008 -4245.0091 -4247.9902 LINE MINIMIZER REDUCING GRADIENT FROM 2315.87 TO 2.31587 PRESSURE: 3828 -4391.73 -64.4378 -45.3716 -64.4378 -4395.22 -8.2796 -45.3716 -8.2796 -3943.9 GPRESSURE: 3828 -4396.12 -65.5218 -43.573 -65.1033 -4399 -5.27053 -42.8113 -10.5901 -3944.44 ENERGY: 3828 2603.5601 3616.5931 5535.2192 9.2503 -91303.6648 2433.8201 0.0000 0.0000 0.0000 -77105.2220 0.0000 -77105.2220 -77105.2220 0.0000 -4243.6170 -4246.5203 329585.6008 -4243.6170 -4246.5203 PRESSURE: 3829 -4390.32 -64.7991 -44.7864 -64.7991 -4392.31 -8.67266 -44.7864 -8.67266 -3945.72 GPRESSURE: 3829 -4394.41 -65.8919 -42.821 -65.6465 -4395.09 -6.19129 -41.5911 -11.4871 -3945.74 ENERGY: 3829 2604.2915 3615.9803 5535.2278 9.2359 -91303.6810 2433.5769 0.0000 0.0000 0.0000 -77105.3687 0.0000 -77105.3687 -77105.3687 0.0000 -4242.7831 -4245.0822 329585.6008 -4242.7831 -4245.0822 PRESSURE: 3830 -4389.3 -65.5407 -43.663 -65.5407 -4388.09 -9.26856 -43.663 -9.26856 -3951.13 GPRESSURE: 3830 -4391.35 -66.705 -41.3849 -66.8165 -4387.25 -7.9096 -39.1979 -13.1725 -3948.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2607.6835 3615.4827 5535.2829 9.2424 -91303.7858 2433.3132 0.0000 0.0000 0.0000 -77102.7811 0.0000 -77102.7811 -77102.7811 0.0000 -4242.8414 -4242.3555 329585.6008 -4242.8414 -4242.3555 LINE MINIMIZER BRACKET: DX 0.000679462 0.00135892 DU -0.146701 2.58755 DUDX -915.117 490.163 3320.17 PRESSURE: 3831 -4390.73 -64.6797 -44.9917 -64.6797 -4393.26 -8.54271 -44.9917 -8.54271 -3945.03 GPRESSURE: 3831 -4394.98 -65.7706 -43.0834 -65.4612 -4396.45 -5.87576 -42.0154 -11.1806 -3945.29 ENERGY: 3831 2603.9648 3616.1655 5535.2234 9.2396 -91303.6722 2433.6531 0.0000 0.0000 0.0000 -77105.4258 0.0000 -77105.4258 -77105.4258 0.0000 -4243.0066 -4245.5744 329585.6008 -4243.0066 -4245.5744 LINE MINIMIZER BRACKET: DX 0.000443616 0.000235845 DU -0.203824 0.0571229 DUDX -915.117 1.74312 490.163 LINE MINIMIZER REDUCING GRADIENT FROM 2504.77 TO 2.50477 PRESSURE: 3832 -4399.39 -64.2846 -43.9715 -64.2846 -4397.62 -8.94954 -43.9715 -8.94954 -3949.04 GPRESSURE: 3832 -4395.93 -65.134 -43.0988 -64.6684 -4393.24 -6.346 -42.6226 -11.3449 -3942.1 ENERGY: 3832 2607.1924 3616.4120 5535.2108 9.2186 -91308.0428 2433.4875 0.0000 0.0000 0.0000 -77106.5215 0.0000 -77106.5215 -77106.5215 0.0000 -4248.6825 -4243.7581 329585.6008 -4248.6825 -4243.7581 PRESSURE: 3833 -4408.73 -63.9255 -42.9861 -63.9255 -4402.58 -9.30358 -42.9861 -9.30358 -3953.53 GPRESSURE: 3833 -4397.03 -64.552 -43.1588 -63.927 -4390.08 -6.78287 -43.2639 -11.4782 -3938.82 ENERGY: 3833 2611.1097 3616.9002 5535.2116 9.2108 -91312.4089 2433.3933 0.0000 0.0000 0.0000 -77106.5832 0.0000 -77106.5832 -77106.5832 0.0000 -4254.9471 -4241.9759 329585.6008 -4254.9471 -4241.9759 PRESSURE: 3834 -4429.4 -63.1473 -41.0737 -63.1473 -4414.73 -10.0249 -41.0737 -10.0249 -3964.72 GPRESSURE: 3834 -4399.63 -63.3812 -43.3691 -62.4245 -4384.25 -7.71107 -44.6202 -11.8132 -3932.77 ENERGY: 3834 2621.0189 3618.6030 5535.2534 9.2345 -91321.4531 2433.4283 0.0000 0.0000 0.0000 -77103.9150 0.0000 -77103.9150 -77103.9150 0.0000 -4269.6157 -4238.8834 329585.6008 -4269.6157 -4238.8834 LINE MINIMIZER BRACKET: DX 0.000641834 0.00128367 DU -0.0617383 2.66814 DUDX -941.902 626.175 3781.85 PRESSURE: 3835 -4404.63 -64.0947 -43.4241 -64.0947 -4400.33 -9.14035 -43.4241 -9.14035 -3951.48 GPRESSURE: 3835 -4396.57 -64.8157 -43.1424 -64.26 -4391.42 -6.58378 -42.9953 -11.4098 -3940.2 ENERGY: 3835 2609.3271 3616.6589 5535.2096 9.2126 -91310.5050 2433.4253 0.0000 0.0000 0.0000 -77106.6715 0.0000 -77106.6715 -77106.6715 0.0000 -4252.1457 -4242.7291 329585.6008 -4252.1457 -4242.7291 LINE MINIMIZER BRACKET: DX 0.00036365 0.000278184 DU -0.150029 0.0882905 DUDX -941.902 -54.0737 626.175 PRESSURE: 3836 -4405.02 -64.0793 -43.3843 -64.0793 -4400.55 -9.16272 -43.3843 -9.16272 -3951.66 GPRESSURE: 3836 -4396.6 -64.7908 -43.148 -64.2289 -4391.28 -6.6089 -43.0251 -11.4234 -3940.04 ENERGY: 3836 2609.4995 3616.6810 5535.2097 9.2123 -91310.6858 2433.4215 0.0000 0.0000 0.0000 -77106.6618 0.0000 -77106.6618 -77106.6618 0.0000 -4252.4095 -4242.6421 329585.6008 -4252.4095 -4242.6421 LINE MINIMIZER BRACKET: DX 0.00036365 2.78184e-05 DU -0.150029 0.00966194 DUDX -941.902 -54.0737 13.8706 PRESSURE: 3837 -4404.67 -64.0976 -43.4159 -64.0976 -4400.34 -9.14343 -43.4159 -9.14343 -3951.49 GPRESSURE: 3837 -4396.57 -64.8177 -43.1388 -64.2613 -4391.4 -6.58714 -42.9943 -11.4119 -3940.18 ENERGY: 3837 2609.3443 3616.6611 5535.2097 9.2126 -91310.5195 2433.4249 0.0000 0.0000 0.0000 -77106.6670 0.0000 -77106.6670 -77106.6670 0.0000 -4252.1678 -4242.7162 329585.6008 -4252.1678 -4242.7162 LINE MINIMIZER BRACKET: DX 0.00036365 2.78184e-06 DU -0.150029 0.00444709 DUDX -941.902 -54.0737 -47.2567 PRESSURE: 3838 -4404.63 -64.0947 -43.4241 -64.0947 -4400.33 -9.14035 -43.4241 -9.14035 -3951.48 GPRESSURE: 3838 -4396.57 -64.8157 -43.1424 -64.26 -4391.42 -6.58379 -42.9953 -11.4098 -3940.2 ENERGY: 3838 2609.3271 3616.6589 5535.2096 9.2126 -91310.5050 2433.4253 0.0000 0.0000 0.0000 -77106.6715 0.0000 -77106.6715 -77106.6715 0.0000 -4252.1457 -4242.7291 329585.6008 -4252.1457 -4242.7291 LINE MINIMIZER REDUCING GRADIENT FROM 2139.38 TO 2.13938 PRESSURE: 3839 -4404.88 -64.7558 -44.0252 -64.7558 -4400.68 -9.01396 -44.0252 -9.01396 -3950.39 GPRESSURE: 3839 -4397.62 -65.59 -44.0799 -64.42 -4391.45 -5.83219 -44.2322 -9.99249 -3939.18 ENERGY: 3839 2609.4742 3617.1030 5535.1207 9.1815 -91312.2216 2433.5859 0.0000 0.0000 0.0000 -77107.7564 0.0000 -77107.7564 -77107.7564 0.0000 -4251.9846 -4242.7498 329585.6008 -4251.9846 -4242.7498 PRESSURE: 3840 -4405.72 -65.4689 -44.6224 -65.4689 -4401.56 -8.90678 -44.6224 -8.90678 -3949.95 GPRESSURE: 3840 -4398.82 -66.427 -45.0181 -64.6395 -4391.54 -5.12177 -45.4664 -8.62074 -3938.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2610.2097 3617.7401 5535.0420 9.1616 -91314.0161 2433.8021 0.0000 0.0000 0.0000 -77108.0606 0.0000 -77108.0606 -77108.0606 0.0000 -4252.4125 -4242.8943 329585.6008 -4252.4125 -4242.8943 PRESSURE: 3841 -4408.96 -66.6641 -45.9275 -66.6641 -4404.55 -8.49753 -45.9275 -8.49753 -3950.63 GPRESSURE: 3841 -4401.46 -67.9079 -47.0212 -64.888 -4391.52 -3.56449 -48.0453 -5.75238 -3936.73 ENERGY: 3841 2613.4464 3619.5937 5534.9156 9.1553 -91317.5716 2434.4073 0.0000 0.0000 0.0000 -77106.0531 0.0000 -77106.0531 -77106.0531 0.0000 -4254.7157 -4243.2395 329585.6008 -4254.7157 -4243.2395 LINE MINIMIZER BRACKET: DX 0.000693269 0.00138654 DU -0.304188 2.0075 DUDX -928.334 284.684 2718.66 PRESSURE: 3842 -4405.52 -65.3244 -44.5285 -65.3244 -4401.33 -8.95685 -44.5285 -8.95685 -3949.97 GPRESSURE: 3842 -4398.59 -66.2566 -44.8573 -64.5917 -4391.5 -5.29114 -45.2475 -8.91906 -3938.46 ENERGY: 3842 2610.0185 3617.5995 5535.0567 9.1646 -91313.6511 2433.7551 0.0000 0.0000 0.0000 -77108.0567 0.0000 -77108.0567 -77108.0567 0.0000 -4252.2750 -4242.8480 329585.6008 -4252.2750 -4242.8480 LINE MINIMIZER BRACKET: DX 0.000136403 0.00138654 DU -0.00387287 2.0075 DUDX 45.766 284.684 2718.66 PRESSURE: 3843 -4405.72 -65.4689 -44.6224 -65.4689 -4401.56 -8.90678 -44.6224 -8.90678 -3949.95 GPRESSURE: 3843 -4398.82 -66.427 -45.0181 -64.6395 -4391.54 -5.12177 -45.4664 -8.62074 -3938.32 ENERGY: 3843 2610.2097 3617.7401 5535.0420 9.1616 -91314.0161 2433.8021 0.0000 0.0000 0.0000 -77108.0606 0.0000 -77108.0606 -77108.0606 0.0000 -4252.4125 -4242.8943 329585.6008 -4252.4125 -4242.8943 LINE MINIMIZER REDUCING GRADIENT FROM 2654.02 TO 2.65402 PRESSURE: 3844 -4402.49 -65.4701 -43.6884 -65.4701 -4396.73 -9.61446 -43.6884 -9.61446 -3946.96 GPRESSURE: 3844 -4402.54 -67.2434 -43.868 -64.7457 -4392.6 -6.31377 -44.2836 -9.4255 -3942.09 ENERGY: 3844 2607.1864 3618.4185 5534.9447 9.1525 -91312.9959 2434.1197 0.0000 0.0000 0.0000 -77109.1740 0.0000 -77109.1740 -77109.1740 0.0000 -4248.7252 -4245.7408 329585.6008 -4248.7252 -4245.7408 PRESSURE: 3845 -4399.78 -65.4377 -42.7183 -65.4377 -4392.59 -10.3409 -42.7183 -10.3409 -3944.61 GPRESSURE: 3845 -4406.18 -68.0593 -42.6945 -64.8369 -4393.7 -7.54893 -43.0719 -10.2847 -3945.83 ENERGY: 3845 2604.7762 3619.2972 5534.8581 9.1538 -91311.9342 2434.5159 0.0000 0.0000 0.0000 -77109.3329 0.0000 -77109.3329 -77109.3329 0.0000 -4245.6599 -4248.5734 329585.6008 -4245.6599 -4248.5734 PRESSURE: 3846 -4396.36 -65.2452 -40.6803 -65.2452 -4386.4 -11.6753 -40.6803 -11.6753 -3942.13 GPRESSURE: 3846 -4413.68 -69.6387 -40.2995 -64.9555 -4396.08 -9.98674 -40.567 -11.9752 -3953.51 ENERGY: 3846 2601.8003 3621.6565 5534.7170 9.1874 -91309.8938 2435.5566 0.0000 0.0000 0.0000 -77106.9760 0.0000 -77106.9760 -77106.9760 0.0000 -4241.6281 -4254.4230 329585.6008 -4241.6281 -4254.4230 LINE MINIMIZER BRACKET: DX 0.000566421 0.00113284 DU -0.158879 2.35694 DUDX -1089.81 481.045 3650.39 PRESSURE: 3847 -4400.59 -65.4486 -43.0313 -65.4486 -4393.83 -10.1035 -43.0313 -10.1035 -3945.29 GPRESSURE: 3847 -4405.05 -67.7989 -43.0693 -64.8079 -4393.36 -7.14869 -43.4627 -10.002 -3944.66 ENERGY: 3847 2605.4712 3618.9980 5534.8843 9.1523 -91312.2818 2434.3821 0.0000 0.0000 0.0000 -77109.3939 0.0000 -77109.3939 -77109.3939 0.0000 -4246.5701 -4247.6881 329585.6008 -4246.5701 -4247.6881 LINE MINIMIZER BRACKET: DX 0.000387525 0.000178896 DU -0.219903 0.0610236 DUDX -1089.81 -15.7824 481.045 PRESSURE: 3848 -4400.51 -65.4469 -42.9945 -65.4469 -4393.71 -10.1368 -42.9945 -10.1368 -3945.22 GPRESSURE: 3848 -4405.17 -67.8249 -43.0266 -64.8098 -4393.4 -7.19849 -43.418 -10.0395 -3944.78 ENERGY: 3848 2605.3989 3619.0270 5534.8817 9.1524 -91312.2526 2434.3951 0.0000 0.0000 0.0000 -77109.3975 0.0000 -77109.3975 -77109.3975 0.0000 -4246.4826 -4247.7830 329585.6008 -4246.4826 -4247.7830 LINE MINIMIZER BRACKET: DX 1.78896e-05 0.000161007 DU -0.00356344 0.064587 DUDX -15.7824 33.8248 481.045 PRESSURE: 3849 -4400.52 -65.4454 -42.9939 -65.4454 -4393.72 -10.1321 -42.9939 -10.1321 -3945.23 GPRESSURE: 3849 -4405.15 -67.8207 -43.0268 -64.8079 -4393.4 -7.19226 -43.418 -10.0343 -3944.77 ENERGY: 3849 2605.4061 3619.0241 5534.8819 9.1524 -91312.2553 2434.3938 0.0000 0.0000 0.0000 -77109.3969 0.0000 -77109.3969 -77109.3969 0.0000 -4246.4910 -4247.7732 329585.6008 -4246.4910 -4247.7732 LINE MINIMIZER BRACKET: DX 1.78896e-06 0.000161007 DU -0.000557652 0.064587 DUDX 28.85 33.8248 481.045 PRESSURE: 3850 -4400.51 -65.4469 -42.9945 -65.4469 -4393.71 -10.1368 -42.9945 -10.1368 -3945.22 GPRESSURE: 3850 -4405.17 -67.8249 -43.0266 -64.8098 -4393.4 -7.19849 -43.418 -10.0395 -3944.78 TIMING: 3850 CPU: 555.666, 0.143453/step Wall: 555.666, 0.143453/step, 0.00597722 hours remaining, 2578.515625 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 2605.3989 3619.0270 5534.8817 9.1524 -91312.2526 2434.3951 0.0000 0.0000 0.0000 -77109.3975 0.0000 -77109.3975 -77109.3975 0.0000 -4246.4826 -4247.7830 329585.6008 -4246.4826 -4247.7830 LINE MINIMIZER REDUCING GRADIENT FROM 2511.25 TO 2.51125 PRESSURE: 3851 -4400.4 -64.4874 -43.2572 -64.4874 -4391.2 -9.66391 -43.2572 -9.66391 -3939.79 GPRESSURE: 3851 -4407.59 -67.6806 -43.5426 -64.575 -4394.01 -7.34092 -44.0333 -9.81387 -3943.8 ENERGY: 3851 2603.7862 3619.2692 5534.8181 9.1582 -91312.0731 2434.5341 0.0000 0.0000 0.0000 -77110.5072 0.0000 -77110.5072 -77110.5072 0.0000 -4243.8001 -4248.4682 329585.6008 -4243.8001 -4248.4682 PRESSURE: 3852 -4400.91 -63.568 -43.5405 -63.568 -4389.3 -9.11056 -43.5405 -9.11056 -3934.91 GPRESSURE: 3852 -4410.1 -67.5886 -44.091 -64.3956 -4394.68 -7.42322 -44.6755 -9.53162 -3942.79 ENERGY: 3852 2602.8211 3619.6953 5534.7635 9.1735 -91311.8974 2434.7424 0.0000 0.0000 0.0000 -77110.7015 0.0000 -77110.7015 -77110.7015 0.0000 -4241.7045 -4249.1918 329585.6008 -4241.7045 -4249.1918 PRESSURE: 3853 -4403.53 -61.5186 -44.1063 -61.5186 -4387.37 -8.0323 -44.1063 -8.0323 -3927.22 GPRESSURE: 3853 -4415.17 -67.2594 -45.2277 -63.874 -4396.2 -7.66667 -45.9825 -9.06135 -3941.16 ENERGY: 3853 2602.8387 3621.0994 5534.6812 9.2322 -91311.6495 2435.3776 0.0000 0.0000 0.0000 -77108.4204 0.0000 -77108.4204 -77108.4204 0.0000 -4239.3715 -4250.8436 329585.6008 -4239.3715 -4250.8436 LINE MINIMIZER BRACKET: DX 0.000620715 0.00124143 DU -0.194299 2.28113 DUDX -1065 386.347 3310.05 PRESSURE: 3854 -4400.72 -63.8251 -43.4729 -63.8251 -4389.76 -9.27108 -43.4729 -9.27108 -3936.19 GPRESSURE: 3854 -4409.42 -67.618 -43.9495 -64.4444 -4394.49 -7.4054 -44.5084 -9.61311 -3943.06 ENERGY: 3854 2603.0229 3619.5592 5534.7777 9.1684 -91311.9441 2434.6778 0.0000 0.0000 0.0000 -77110.7381 0.0000 -77110.7381 -77110.7381 0.0000 -4242.2231 -4248.9867 329585.6008 -4242.2231 -4248.9867 LINE MINIMIZER BRACKET: DX 0.000449267 0.000171448 DU -0.23084 0.0365407 DUDX -1065 -14.9881 386.347 PRESSURE: 3855 -4400.76 -63.8019 -43.4812 -63.8019 -4389.73 -9.24991 -43.4812 -9.24991 -3936.07 GPRESSURE: 3855 -4409.51 -67.6173 -43.9664 -64.4416 -4394.53 -7.40257 -44.5262 -9.60003 -3943.04 ENERGY: 3855 2603.0005 3619.5722 5534.7762 9.1688 -91311.9568 2434.6840 0.0000 0.0000 0.0000 -77110.7550 0.0000 -77110.7550 -77110.7550 0.0000 -4242.1896 -4249.0270 329585.6008 -4242.1896 -4249.0270 LINE MINIMIZER BRACKET: DX 1.71448e-05 0.000154303 DU -0.0169485 0.0534893 DUDX -14.9881 25.0854 386.347 PRESSURE: 3856 -4400.76 -63.8032 -43.4798 -63.8032 -4389.74 -9.25048 -43.4798 -9.25048 -3936.08 GPRESSURE: 3856 -4409.5 -67.6163 -43.9642 -64.441 -4394.52 -7.40102 -44.524 -9.5998 -3943.04 ENERGY: 3856 2603.0027 3619.5709 5534.7764 9.1688 -91311.9558 2434.6834 0.0000 0.0000 0.0000 -77110.7536 0.0000 -77110.7536 -77110.7536 0.0000 -4242.1932 -4249.0232 329585.6008 -4242.1932 -4249.0232 LINE MINIMIZER BRACKET: DX 1.71448e-06 0.000154303 DU -0.00144138 0.0534893 DUDX 21.1142 25.0854 386.347 PRESSURE: 3857 -4400.76 -63.8019 -43.4812 -63.8019 -4389.73 -9.24991 -43.4812 -9.24991 -3936.07 GPRESSURE: 3857 -4409.51 -67.6173 -43.9665 -64.4416 -4394.53 -7.40256 -44.5262 -9.60003 -3943.04 ENERGY: 3857 2603.0005 3619.5722 5534.7762 9.1688 -91311.9568 2434.6840 0.0000 0.0000 0.0000 -77110.7550 0.0000 -77110.7550 -77110.7550 0.0000 -4242.1896 -4249.0270 329585.6008 -4242.1896 -4249.0270 LINE MINIMIZER REDUCING GRADIENT FROM 2834.22 TO 2.83422 PRESSURE: 3858 -4404.31 -66.3044 -43.6675 -66.3044 -4394.71 -7.744 -43.6675 -7.744 -3940.75 GPRESSURE: 3858 -4408.28 -69.7842 -44.5864 -66.8758 -4396 -5.84757 -45.6793 -7.06985 -3943.15 ENERGY: 3858 2604.1294 3620.0091 5534.7067 9.1931 -91314.6970 2434.8015 0.0000 0.0000 0.0000 -77111.8573 0.0000 -77111.8573 -77111.8573 0.0000 -4246.5898 -4249.1444 329585.6008 -4246.5898 -4249.1444 PRESSURE: 3859 -4408.48 -68.7776 -43.8494 -68.7776 -4400.37 -6.2116 -43.8494 -6.2116 -3946.19 GPRESSURE: 3859 -4407.12 -71.9352 -45.2207 -69.2909 -4397.55 -4.28852 -46.8402 -4.53767 -3943.38 ENERGY: 3859 2605.9719 3620.6616 5534.6503 9.2334 -91317.4737 2435.0011 0.0000 0.0000 0.0000 -77111.9553 0.0000 -77111.9553 -77111.9553 0.0000 -4251.6804 -4249.3496 329585.6008 -4251.6804 -4249.3496 PRESSURE: 3860 -4418.69 -73.7663 -44.0635 -73.7663 -4413.58 -3.13199 -44.0635 -3.13199 -3959.22 GPRESSURE: 3860 -4404.97 -76.3137 -46.3975 -74.1841 -4400.7 -1.21297 -49.0522 0.468887 -3944.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2611.8057 3622.6132 5534.5768 9.3626 -91323.0602 2435.6600 0.0000 0.0000 0.0000 -77109.0418 0.0000 -77109.0418 -77109.0418 0.0000 -4263.8330 -4249.9248 329585.6008 -4263.8330 -4249.9248 LINE MINIMIZER BRACKET: DX 0.000576657 0.00115331 DU -0.0980031 2.9135 DUDX -1073.21 695.793 4263.45 PRESSURE: 3861 -4406.7 -67.7763 -43.7746 -67.7763 -4398.03 -6.80855 -43.7746 -6.80855 -3943.93 GPRESSURE: 3861 -4407.55 -71.0595 -44.961 -68.3119 -4396.93 -4.8947 -46.3702 -5.53518 -3943.29 ENERGY: 3861 2605.1456 3620.3735 5534.6714 9.2153 -91316.3558 2434.9108 0.0000 0.0000 0.0000 -77112.0392 0.0000 -77112.0392 -77112.0392 0.0000 -4249.5546 -4249.2573 329585.6008 -4249.5546 -4249.2573 LINE MINIMIZER BRACKET: DX 0.000344929 0.000231728 DU -0.181904 0.0839007 DUDX -1073.21 -16.1141 695.793 PRESSURE: 3862 -4406.86 -67.8832 -43.7773 -67.8832 -4398.25 -6.74515 -43.7773 -6.74515 -3944.14 GPRESSURE: 3862 -4407.49 -71.154 -44.9819 -68.4174 -4396.98 -4.83071 -46.412 -5.43144 -3943.29 ENERGY: 3862 2605.2231 3620.4007 5534.6692 9.2170 -91316.4579 2434.9192 0.0000 0.0000 0.0000 -77112.0288 0.0000 -77112.0288 -77112.0288 0.0000 -4249.7512 -4249.2552 329585.6008 -4249.7512 -4249.2552 LINE MINIMIZER BRACKET: DX 0.000344929 2.31728e-05 DU -0.181904 0.0104243 DUDX -1073.21 -16.1141 54.9794 PRESSURE: 3863 -4406.71 -67.7843 -43.7694 -67.7843 -4398.05 -6.79926 -43.7694 -6.79926 -3943.95 GPRESSURE: 3863 -4407.53 -71.0665 -44.9579 -68.3193 -4396.93 -4.88546 -46.3689 -5.52203 -3943.29 ENERGY: 3863 2605.1533 3620.3762 5534.6711 9.2155 -91316.3608 2434.9116 0.0000 0.0000 0.0000 -77112.0331 0.0000 -77112.0331 -77112.0331 0.0000 -4249.5681 -4249.2511 329585.6008 -4249.5681 -4249.2511 LINE MINIMIZER BRACKET: DX 0.000344929 2.31728e-06 DU -0.181904 0.00614029 DUDX -1073.21 -16.1141 -9.02938 PRESSURE: 3864 -4406.7 -67.7763 -43.7746 -67.7763 -4398.03 -6.80855 -43.7746 -6.80855 -3943.93 GPRESSURE: 3864 -4407.55 -71.0595 -44.961 -68.3119 -4396.93 -4.8947 -46.3702 -5.53518 -3943.29 ENERGY: 3864 2605.1456 3620.3735 5534.6714 9.2153 -91316.3558 2434.9108 0.0000 0.0000 0.0000 -77112.0392 0.0000 -77112.0392 -77112.0392 0.0000 -4249.5546 -4249.2573 329585.6008 -4249.5546 -4249.2573 LINE MINIMIZER REDUCING GRADIENT FROM 2423.06 TO 2.42306 PRESSURE: 3865 -4410.27 -69.7315 -43.5391 -69.7315 -4399.84 -6.35669 -43.5391 -6.35669 -3948.45 GPRESSURE: 3865 -4406.12 -71.1856 -44.1093 -69.0267 -4395.05 -4.54003 -46.5186 -4.49351 -3942.71 ENERGY: 3865 2606.4934 3620.5355 5534.5817 9.2259 -91318.7963 2434.8516 0.0000 0.0000 0.0000 -77113.1082 0.0000 -77113.1082 -77113.1082 0.0000 -4252.8542 -4247.9593 329585.6008 -4252.8542 -4247.9593 PRESSURE: 3866 -4414.23 -71.735 -43.2418 -71.735 -4402.22 -5.95745 -43.2418 -5.95745 -3953.52 GPRESSURE: 3866 -4404.57 -71.3585 -43.2134 -69.794 -4393.19 -4.26094 -46.6094 -3.53404 -3942.14 ENERGY: 3866 2608.4436 3620.9128 5534.5043 9.2483 -91321.2007 2434.8677 0.0000 0.0000 0.0000 -77113.2240 0.0000 -77113.2240 -77113.2240 0.0000 -4256.6547 -4246.6339 329585.6008 -4256.6547 -4246.6339 PRESSURE: 3867 -4423.79 -75.511 -42.6398 -75.511 -4408.86 -4.94126 -42.6398 -4.94126 -3965.4 GPRESSURE: 3867 -4401.62 -71.498 -41.4682 -71.1229 -4389.74 -3.54483 -46.818 -1.46779 -3941.15 ENERGY: 3867 2614.1545 3622.3138 5534.3860 9.3287 -91326.1278 2435.1353 0.0000 0.0000 0.0000 -77110.8093 0.0000 -77110.8093 -77110.8093 0.0000 -4266.0176 -4244.1660 329585.6008 -4266.0176 -4244.1660 LINE MINIMIZER BRACKET: DX 0.000622713 0.00124543 DU -0.115756 2.41463 DUDX -985.805 456.288 3358.36 PRESSURE: 3868 -4412.77 -71.019 -43.3298 -71.019 -4401.29 -6.11176 -43.3298 -6.11176 -3951.64 GPRESSURE: 3868 -4405.13 -71.2931 -43.5137 -69.5183 -4393.82 -4.37075 -46.5582 -3.88278 -3942.33 ENERGY: 3868 2607.6818 3620.7541 5534.5304 9.2390 -91320.3389 2434.8532 0.0000 0.0000 0.0000 -77113.2804 0.0000 -77113.2804 -77113.2804 0.0000 -4255.2333 -4247.0935 329585.6008 -4255.2333 -4247.0935 LINE MINIMIZER BRACKET: DX 0.000401484 0.000221229 DU -0.17217 0.0564139 DUDX -985.805 -56.6146 456.288 PRESSURE: 3869 -4412.9 -71.091 -43.3208 -71.091 -4401.35 -6.09449 -43.3208 -6.09449 -3951.82 GPRESSURE: 3869 -4405.06 -71.3003 -43.4834 -69.546 -4393.74 -4.35802 -46.5633 -3.84577 -3942.31 ENERGY: 3869 2607.7545 3620.7688 5534.5277 9.2398 -91320.4128 2434.8542 0.0000 0.0000 0.0000 -77113.2677 0.0000 -77113.2677 -77113.2677 0.0000 -4255.3579 -4247.0334 329585.6008 -4255.3579 -4247.0334 LINE MINIMIZER BRACKET: DX 0.000401484 2.21229e-05 DU -0.17217 0.0126923 DUDX -985.805 -56.6146 -5.38409 PRESSURE: 3870 -4412.77 -71.019 -43.3298 -71.019 -4401.29 -6.11176 -43.3298 -6.11176 -3951.64 GPRESSURE: 3870 -4405.13 -71.2931 -43.5137 -69.5183 -4393.82 -4.37075 -46.5582 -3.88278 -3942.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2607.6818 3620.7541 5534.5304 9.2390 -91320.3389 2434.8532 0.0000 0.0000 0.0000 -77113.2804 0.0000 -77113.2804 -77113.2804 0.0000 -4255.2333 -4247.0935 329585.6008 -4255.2333 -4247.0935 LINE MINIMIZER REDUCING GRADIENT FROM 2027.03 TO 2.02703 PRESSURE: 3871 -4408.29 -70.1318 -44.3328 -70.1318 -4394.83 -6.63535 -44.3328 -6.63535 -3938.47 GPRESSURE: 3871 -4404.24 -69.4124 -42.9495 -68.3538 -4391.32 -5.59683 -47.116 -5.02657 -3934.9 ENERGY: 3871 2606.6120 3619.7139 5534.4358 9.2102 -91318.7230 2434.6340 0.0000 0.0000 0.0000 -77114.1171 0.0000 -77114.1171 -77114.1171 0.0000 -4247.1988 -4243.4895 329585.6008 -4247.1988 -4243.4895 PRESSURE: 3872 -4404.42 -69.168 -45.3124 -69.168 -4389.01 -7.10906 -45.3124 -7.10906 -3925.93 GPRESSURE: 3872 -4403.56 -67.4736 -42.3762 -67.1302 -4389 -6.77025 -47.6604 -6.12266 -3927.69 ENERGY: 3872 2606.2114 3618.8931 5534.3523 9.1912 -91317.2330 2434.4734 0.0000 0.0000 0.0000 -77114.1116 0.0000 -77114.1116 -77114.1116 0.0000 -4239.7892 -4240.0833 329585.6008 -4239.7892 -4240.0833 LINE MINIMIZER BRACKET: DX 0.000674632 0.000674632 DU -0.836748 0.00555926 DUDX -2027.03 -616.936 794.802 PRESSURE: 3873 -4406.36 -69.6711 -44.7836 -69.6711 -4391.91 -6.84021 -44.7836 -6.84021 -3932.23 GPRESSURE: 3873 -4403.93 -68.468 -42.6312 -67.7622 -4390.19 -6.1474 -47.3491 -5.53917 -3931.34 ENERGY: 3873 2606.3307 3619.2815 5534.3932 9.1996 -91318.0013 2434.5473 0.0000 0.0000 0.0000 -77114.2489 0.0000 -77114.2489 -77114.2489 0.0000 -4243.4991 -4241.8178 329585.6008 -4243.4991 -4241.8178 LINE MINIMIZER BRACKET: DX 0.00033287 0.000341762 DU -0.131801 0.137361 DUDX -616.936 79.4232 794.802 PRESSURE: 3874 -4406.53 -69.7156 -44.7373 -69.7156 -4392.2 -6.82374 -44.7373 -6.82374 -3932.85 GPRESSURE: 3874 -4403.95 -68.5608 -42.6609 -67.8206 -4390.3 -6.09822 -47.3238 -5.49177 -3931.7 ENERGY: 3874 2606.3515 3619.3223 5534.3974 9.2006 -91318.0724 2434.5554 0.0000 0.0000 0.0000 -77114.2452 0.0000 -77114.2452 -77114.2452 0.0000 -4243.8625 -4241.9831 329585.6008 -4243.8625 -4241.9831 LINE MINIMIZER BRACKET: DX 3.3287e-05 0.000341762 DU -0.00371516 0.137361 DUDX 9.79506 79.4232 794.802 PRESSURE: 3875 -4406.36 -69.6711 -44.7836 -69.6711 -4391.91 -6.84022 -44.7836 -6.84022 -3932.23 GPRESSURE: 3875 -4403.93 -68.468 -42.6312 -67.7622 -4390.19 -6.1474 -47.3491 -5.53917 -3931.34 ENERGY: 3875 2606.3307 3619.2815 5534.3932 9.1996 -91318.0013 2434.5473 0.0000 0.0000 0.0000 -77114.2489 0.0000 -77114.2489 -77114.2489 0.0000 -4243.4991 -4241.8178 329585.6008 -4243.4991 -4241.8178 LINE MINIMIZER REDUCING GRADIENT FROM 2140.69 TO 2.14069 PRESSURE: 3876 -4402.23 -70.1699 -45.1982 -70.1699 -4389.84 -6.52048 -45.1982 -6.52048 -3929.41 GPRESSURE: 3876 -4402.59 -68.966 -42.3321 -68.2773 -4390.76 -6.19481 -47.5843 -5.27834 -3931.16 ENERGY: 3876 2605.4575 3618.6078 5534.3545 9.1872 -91316.9164 2434.4874 0.0000 0.0000 0.0000 -77114.8219 0.0000 -77114.8219 -77114.8219 0.0000 -4240.4950 -4241.4994 329585.6008 -4240.4950 -4241.4994 PRESSURE: 3877 -4398.2 -70.7118 -45.5938 -70.7118 -4387.85 -6.19426 -45.5938 -6.19426 -3926.66 GPRESSURE: 3877 -4401.22 -69.5076 -42.017 -68.839 -4391.28 -6.23752 -47.8017 -5.0124 -3930.92 ENERGY: 3877 2604.7289 3617.9874 5534.3190 9.1783 -91315.7916 2434.4440 0.0000 0.0000 0.0000 -77115.1340 0.0000 -77115.1340 -77115.1340 0.0000 -4237.5704 -4241.1406 329585.6008 -4237.5704 -4241.1406 PRESSURE: 3878 -4390.65 -71.7217 -46.3303 -71.7217 -4384.38 -5.5193 -46.3303 -5.5193 -3921.64 GPRESSURE: 3878 -4398.65 -70.526 -41.345 -69.8877 -4392.49 -6.29882 -48.1899 -4.45752 -3930.58 ENERGY: 3878 2603.7056 3616.9068 5534.2570 9.1714 -91313.6471 2434.4070 0.0000 0.0000 0.0000 -77115.1993 0.0000 -77115.1993 -77115.1993 0.0000 -4232.2231 -4240.5748 329585.6008 -4232.2231 -4240.5748 PRESSURE: 3879 -4376.93 -73.7723 -47.8451 -73.7723 -4378.79 -4.0627 -47.8451 -4.0627 -3913.14 GPRESSURE: 3879 -4393.55 -72.6173 -40.0837 -72.039 -4394.76 -6.30342 -49.0405 -3.23355 -3930.05 ENERGY: 3879 2603.3948 3615.3865 5534.1705 9.2005 -91309.2873 2434.5370 0.0000 0.0000 0.0000 -77112.5980 0.0000 -77112.5980 -77112.5980 0.0000 -4222.9560 -4239.4506 329585.6008 -4222.9560 -4239.4506 LINE MINIMIZER BRACKET: DX 0.00062588 0.00125176 DU -0.0653502 2.6013 DUDX -755.328 632.038 3415.33 PRESSURE: 3880 -4393.85 -71.2855 -46.0345 -71.2855 -4385.84 -5.7916 -46.0345 -5.7916 -3923.73 GPRESSURE: 3880 -4399.77 -70.0829 -41.6526 -69.4328 -4392 -6.25714 -48.0433 -4.67885 -3930.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2604.0739 3617.3443 5534.2821 9.1726 -91314.5825 2434.4147 0.0000 0.0000 0.0000 -77115.2950 0.0000 -77115.2950 -77115.2950 0.0000 -4234.4737 -4240.8315 329585.6008 -4234.4737 -4240.8315 LINE MINIMIZER BRACKET: DX 0.000357308 0.000268572 DU -0.160979 0.0956287 DUDX -755.328 36.418 632.038 PRESSURE: 3881 -4394.27 -71.2226 -45.9866 -71.2226 -4386.05 -5.82697 -45.9866 -5.82697 -3924.01 GPRESSURE: 3881 -4399.9 -70.0194 -41.6844 -69.3681 -4391.94 -6.25013 -48.0153 -4.70697 -3930.74 ENERGY: 3881 2604.1309 3617.4055 5534.2856 9.1730 -91314.7031 2434.4166 0.0000 0.0000 0.0000 -77115.2916 0.0000 -77115.2916 -77115.2916 0.0000 -4234.7757 -4240.8617 329585.6008 -4234.7757 -4240.8617 LINE MINIMIZER BRACKET: DX 3.57308e-05 0.000268572 DU -0.00339455 0.0956287 DUDX -42.7818 36.418 632.038 PRESSURE: 3882 -4393.91 -71.2763 -46.028 -71.2763 -4385.88 -5.7944 -46.028 -5.7944 -3923.77 GPRESSURE: 3882 -4399.79 -70.0736 -41.6575 -69.4236 -4392 -6.25385 -48.0398 -4.68068 -3930.73 ENERGY: 3882 2604.0817 3617.3528 5534.2826 9.1726 -91314.6017 2434.4149 0.0000 0.0000 0.0000 -77115.2971 0.0000 -77115.2971 -77115.2971 0.0000 -4234.5184 -4240.8385 329585.6008 -4234.5184 -4240.8385 LINE MINIMIZER BRACKET: DX 3.07802e-05 4.95066e-06 DU -0.00557512 0.00218056 DUDX -42.7818 25.4437 36.418 PRESSURE: 3883 -4393.95 -71.2719 -46.0188 -71.2719 -4385.89 -5.79649 -46.0188 -5.79649 -3923.8 GPRESSURE: 3883 -4399.81 -70.0693 -41.6553 -69.4189 -4391.99 -6.25236 -48.0323 -4.68257 -3930.73 ENERGY: 3883 2604.0865 3617.3580 5534.2829 9.1727 -91314.6144 2434.4151 0.0000 0.0000 0.0000 -77115.2992 0.0000 -77115.2992 -77115.2992 0.0000 -4234.5470 -4240.8437 329585.6008 -4234.5470 -4240.8437 LINE MINIMIZER BRACKET: DX 2.77022e-05 3.07802e-06 DU -0.00765728 0.00208217 DUDX -42.7818 18.6054 25.4437 PRESSURE: 3884 -4393.98 -71.2657 -46.0154 -71.2657 -4385.9 -5.79892 -46.0154 -5.79892 -3923.81 GPRESSURE: 3884 -4399.81 -70.0629 -41.6578 -69.4127 -4391.98 -6.25118 -48.0307 -4.68429 -3930.73 ENERGY: 3884 2604.0909 3617.3628 5534.2831 9.1727 -91314.6188 2434.4152 0.0000 0.0000 0.0000 -77115.2940 0.0000 -77115.2940 -77115.2940 0.0000 -4234.5646 -4240.8403 329585.6008 -4234.5646 -4240.8403 LINE MINIMIZER BRACKET: DX 2.77022e-06 3.07802e-06 DU -0.00519907 0.00208217 DUDX 12.4769 18.6054 25.4437 PRESSURE: 3885 -4393.95 -71.2719 -46.0188 -71.2719 -4385.89 -5.79649 -46.0188 -5.79649 -3923.8 GPRESSURE: 3885 -4399.81 -70.0693 -41.6553 -69.4189 -4391.99 -6.25236 -48.0323 -4.68257 -3930.73 ENERGY: 3885 2604.0865 3617.3580 5534.2829 9.1727 -91314.6144 2434.4151 0.0000 0.0000 0.0000 -77115.2992 0.0000 -77115.2992 -77115.2992 0.0000 -4234.5470 -4240.8437 329585.6008 -4234.5470 -4240.8437 LINE MINIMIZER REDUCING GRADIENT FROM 2046.21 TO 2.04621 PRESSURE: 3886 -4396.07 -71.4081 -47.1824 -71.4081 -4390.3 -5.76286 -47.1824 -5.76286 -3931 GPRESSURE: 3886 -4399.43 -70.0055 -42.4975 -68.8509 -4394.22 -6.46725 -49.3093 -3.85463 -3934.12 ENERGY: 3886 2605.0649 3616.7852 5534.2377 9.1721 -91316.0135 2434.5588 0.0000 0.0000 0.0000 -77116.1947 0.0000 -77116.1947 -77116.1947 0.0000 -4239.1236 -4242.5894 329585.6008 -4239.1236 -4242.5894 PRESSURE: 3887 -4398.77 -71.509 -48.4231 -71.509 -4395.19 -5.71228 -48.4231 -5.71228 -3938.73 GPRESSURE: 3887 -4399.2 -69.9159 -43.4212 -68.2573 -4396.49 -6.66219 -50.6681 -3.01139 -3937.6 ENERGY: 3887 2606.5127 3616.3825 5534.2036 9.1864 -91317.4745 2434.7635 0.0000 0.0000 0.0000 -77116.4259 0.0000 -77116.4259 -77116.4259 0.0000 -4244.2294 -4244.4316 329585.6008 -4244.2294 -4244.4316 PRESSURE: 3888 -4405.46 -71.6398 -50.9109 -71.6398 -4406.67 -5.60946 -50.9109 -5.60946 -3955.68 GPRESSURE: 3888 -4398.74 -69.6825 -45.2948 -67.0205 -4401.36 -7.04857 -53.4014 -1.31272 -3944.8 ENERGY: 3888 2610.8191 3616.0879 5534.1684 9.2594 -91320.5059 2435.3589 0.0000 0.0000 0.0000 -77114.8122 0.0000 -77114.8122 -77114.8122 0.0000 -4255.9357 -4248.3011 329585.6008 -4255.9357 -4248.3011 LINE MINIMIZER BRACKET: DX 0.000644513 0.00128903 DU -0.231148 1.61369 DUDX -944.714 158.697 2373.59 PRESSURE: 3889 -4398.31 -71.4815 -48.2457 -71.4815 -4394.39 -5.71886 -48.2457 -5.71886 -3937.52 GPRESSURE: 3889 -4399.22 -69.9165 -43.2938 -68.3363 -4396.12 -6.63114 -50.4737 -3.13874 -3937.07 ENERGY: 3889 2606.2601 3616.4332 5534.2081 9.1832 -91317.2396 2434.7281 0.0000 0.0000 0.0000 -77116.4268 0.0000 -77116.4268 -77116.4268 0.0000 -4243.4041 -4244.1347 329585.6008 -4243.4041 -4244.1347 LINE MINIMIZER BRACKET: DX 0.000545658 9.88548e-05 DU -0.232127 0.000978761 DUDX -944.714 -10.7705 158.697 PRESSURE: 3890 -4398.42 -71.4879 -48.2923 -71.4879 -4394.6 -5.72408 -48.2923 -5.72408 -3937.85 GPRESSURE: 3890 -4399.2 -69.9155 -43.3272 -68.3154 -4396.22 -6.64572 -50.5252 -3.11253 -3937.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2606.3249 3616.4196 5534.2069 9.1840 -91317.3041 2434.7372 0.0000 0.0000 0.0000 -77116.4315 0.0000 -77116.4315 -77116.4315 0.0000 -4243.6219 -4244.2156 329585.6008 -4243.6219 -4244.2156 LINE MINIMIZER BRACKET: DX 2.57532e-05 7.31016e-05 DU -0.0046608 0.00563956 DUDX -10.7705 33.3691 158.697 PRESSURE: 3891 -4398.41 -71.4879 -48.2894 -71.4879 -4394.58 -5.7229 -48.2894 -5.7229 -3937.81 GPRESSURE: 3891 -4399.2 -69.9163 -43.3257 -68.3181 -4396.21 -6.6435 -50.522 -3.11445 -3937.2 ENERGY: 3891 2606.3184 3616.4210 5534.2070 9.1839 -91317.2962 2434.7363 0.0000 0.0000 0.0000 -77116.4296 0.0000 -77116.4296 -77116.4296 0.0000 -4243.5984 -4244.2056 329585.6008 -4243.5984 -4244.2056 LINE MINIMIZER BRACKET: DX 2.57532e-06 7.31016e-05 DU -0.00190215 0.00563956 DUDX 28.9591 33.3691 158.697 PRESSURE: 3892 -4398.42 -71.4879 -48.2923 -71.4879 -4394.6 -5.72408 -48.2923 -5.72408 -3937.85 GPRESSURE: 3892 -4399.2 -69.9155 -43.3272 -68.3154 -4396.22 -6.64572 -50.5252 -3.11253 -3937.22 ENERGY: 3892 2606.3249 3616.4196 5534.2069 9.1840 -91317.3041 2434.7372 0.0000 0.0000 0.0000 -77116.4315 0.0000 -77116.4315 -77116.4315 0.0000 -4243.6219 -4244.2156 329585.6008 -4243.6219 -4244.2156 LINE MINIMIZER REDUCING GRADIENT FROM 2379.17 TO 2.37917 PRESSURE: 3893 -4406.87 -69.2515 -47.7125 -69.2515 -4403.14 -6.94444 -47.7125 -6.94444 -3938.81 GPRESSURE: 3893 -4402.16 -67.8176 -43.0496 -66.718 -4398.98 -8.10807 -50.1338 -4.60184 -3934.03 ENERGY: 3893 2608.0282 3616.3830 5534.1852 9.1862 -91320.0735 2434.9459 0.0000 0.0000 0.0000 -77117.3449 0.0000 -77117.3449 -77117.3449 0.0000 -4249.6069 -4245.0563 329585.6008 -4249.6069 -4245.0563 PRESSURE: 3894 -4415.86 -66.9153 -47.079 -66.9153 -4412.34 -8.24062 -47.079 -8.24062 -3940.43 GPRESSURE: 3894 -4405.16 -65.6136 -42.7288 -65.0214 -4401.87 -9.63873 -49.7031 -6.15354 -3930.99 ENERGY: 3894 2610.4273 3616.5500 5534.1719 9.1955 -91322.9015 2435.2236 0.0000 0.0000 0.0000 -77117.3333 0.0000 -77117.3333 -77117.3333 0.0000 -4256.2068 -4246.0075 329585.6008 -4256.2068 -4246.0075 LINE MINIMIZER BRACKET: DX 0.000588335 0.000588335 DU -0.91344 0.0116388 DUDX -2379.17 -739.11 902.193 PRESSURE: 3895 -4411.19 -68.1021 -47.3895 -68.1021 -4407.55 -7.5702 -47.3895 -7.5702 -3939.52 GPRESSURE: 3895 -4403.63 -66.7296 -42.8805 -65.879 -4400.39 -8.84716 -49.9081 -5.35196 -3932.53 ENERGY: 3895 2609.1096 3616.4389 5534.1777 9.1898 -91321.4496 2435.0725 0.0000 0.0000 0.0000 -77117.4611 0.0000 -77117.4611 -77117.4611 0.0000 -4252.7514 -4245.5131 329585.6008 -4252.7514 -4245.5131 LINE MINIMIZER BRACKET: DX 0.000286499 0.000301836 DU -0.11617 0.127809 DUDX -739.11 59.9557 902.193 PRESSURE: 3896 -4410.75 -68.2268 -47.4222 -68.2268 -4407.09 -7.50197 -47.4222 -7.50197 -3939.43 GPRESSURE: 3896 -4403.48 -66.8484 -42.8988 -65.9724 -4400.23 -8.76838 -49.931 -5.27123 -3932.67 ENERGY: 3896 2608.9940 3616.4311 5534.1784 9.1894 -91321.3043 2435.0591 0.0000 0.0000 0.0000 -77117.4523 0.0000 -77117.4523 -77117.4523 0.0000 -4252.4220 -4245.4576 329585.6008 -4252.4220 -4245.4576 LINE MINIMIZER BRACKET: DX 2.86499e-05 0.000301836 DU -0.00880305 0.127809 DUDX -19.9719 59.9557 902.193 PRESSURE: 3897 -4411.14 -68.1121 -47.394 -68.1121 -4407.5 -7.55705 -47.394 -7.55705 -3939.51 GPRESSURE: 3897 -4403.61 -66.739 -42.8838 -65.8859 -4400.36 -8.83298 -49.9117 -5.33763 -3932.54 ENERGY: 3897 2609.0979 3616.4381 5534.1778 9.1898 -91321.4341 2435.0711 0.0000 0.0000 0.0000 -77117.4593 0.0000 -77117.4593 -77117.4593 0.0000 -4252.7172 -4245.5063 329585.6008 -4252.7172 -4245.5063 LINE MINIMIZER BRACKET: DX 2.86499e-06 0.000301836 DU -0.00176184 0.127809 DUDX 51.9629 59.9557 902.193 PRESSURE: 3898 -4411.19 -68.1021 -47.3895 -68.1021 -4407.55 -7.5702 -47.3895 -7.5702 -3939.52 GPRESSURE: 3898 -4403.63 -66.7296 -42.8805 -65.879 -4400.39 -8.84716 -49.9081 -5.35196 -3932.53 ENERGY: 3898 2609.1096 3616.4389 5534.1777 9.1898 -91321.4496 2435.0725 0.0000 0.0000 0.0000 -77117.4611 0.0000 -77117.4611 -77117.4611 0.0000 -4252.7514 -4245.5131 329585.6008 -4252.7514 -4245.5131 LINE MINIMIZER REDUCING GRADIENT FROM 2205.63 TO 2.20563 PRESSURE: 3899 -4410.9 -67.3954 -46.253 -67.3954 -4408.67 -7.06379 -46.253 -7.06379 -3940.37 GPRESSURE: 3899 -4403.65 -66.4405 -41.9147 -66.2394 -4400.67 -8.45271 -48.7935 -5.46319 -3933.39 ENERGY: 3899 2608.7104 3616.4268 5534.1706 9.1834 -91321.6350 2435.0938 0.0000 0.0000 0.0000 -77118.0500 0.0000 -77118.0500 -77118.0500 0.0000 -4253.3131 -4245.9052 329585.6008 -4253.3131 -4245.9052 PRESSURE: 3900 -4410.74 -66.6992 -45.0871 -66.6992 -4409.82 -6.57663 -45.0871 -6.57663 -3941.26 GPRESSURE: 3900 -4403.7 -66.158 -40.9222 -66.6072 -4400.85 -8.07219 -47.651 -5.58659 -3934.18 TIMING: 3900 CPU: 562.841, 0.143504/step Wall: 562.841, 0.143504/step, 0.00398623 hours remaining, 2578.324219 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 2608.4390 3616.4573 5534.1657 9.1790 -91321.7710 2435.1311 0.0000 0.0000 0.0000 -77118.3989 0.0000 -77118.3989 -77118.3989 0.0000 -4253.9383 -4246.2426 329585.6008 -4253.9383 -4246.2426 PRESSURE: 3901 -4410.8 -65.3485 -42.8032 -65.3485 -4412.58 -5.6391 -42.8032 -5.6391 -3943.61 GPRESSURE: 3901 -4403.81 -65.6378 -38.9814 -67.3879 -4401.32 -7.34638 -45.4073 -5.87462 -3935.98 ENERGY: 3901 2608.2797 3616.6460 5534.1625 9.1762 -91322.1353 2435.2533 0.0000 0.0000 0.0000 -77118.6175 0.0000 -77118.6175 -77118.6175 0.0000 -4255.6614 -4247.0364 329585.6008 -4255.6614 -4247.0364 PRESSURE: 3902 -4412.51 -62.5987 -38.3287 -62.5987 -4419.67 -3.73254 -38.3287 -3.73254 -3949.84 GPRESSURE: 3902 -4404.21 -64.5411 -35.195 -68.887 -4402.37 -5.8553 -41.0068 -6.39717 -3939.75 ENERGY: 3902 2609.4948 3617.5352 5534.1826 9.1946 -91322.9588 2435.6913 0.0000 0.0000 0.0000 -77116.8603 0.0000 -77116.8603 -77116.8603 0.0000 -4260.6732 -4248.7769 329585.6008 -4260.6732 -4248.7769 LINE MINIMIZER BRACKET: DX 0.000604128 0.00120826 DU -0.218592 1.75717 DUDX -975.137 255.744 2721.04 PRESSURE: 3903 -4410.78 -65.6623 -43.2779 -65.6623 -4411.97 -5.8237 -43.2779 -5.8237 -3943.06 GPRESSURE: 3903 -4403.82 -65.781 -39.3861 -67.2612 -4401.23 -7.48697 -45.8736 -5.80669 -3935.58 ENERGY: 3903 2608.2707 3616.5930 5534.1625 9.1761 -91322.0643 2435.2227 0.0000 0.0000 0.0000 -77118.6393 0.0000 -77118.6393 -77118.6393 0.0000 -4255.2701 -4246.8759 329585.6008 -4255.2701 -4246.8759 LINE MINIMIZER BRACKET: DX 0.00047904 0.000125088 DU -0.240358 0.0217651 DUDX -975.137 0.688398 255.744 LINE MINIMIZER REDUCING GRADIENT FROM 2409.37 TO 2.40937 PRESSURE: 3904 -4403.45 -65.5499 -43.5939 -65.5499 -4405.93 -4.66096 -43.5939 -4.66096 -3940.76 GPRESSURE: 3904 -4401.89 -66.0587 -39.801 -68.2743 -4398.36 -5.98504 -45.7645 -4.67502 -3935.97 ENERGY: 3904 2606.4202 3616.3330 5534.1221 9.1702 -91320.7519 2435.0566 0.0000 0.0000 0.0000 -77119.6499 0.0000 -77119.6499 -77119.6499 0.0000 -4250.0445 -4245.4054 329585.6008 -4250.0445 -4245.4054 PRESSURE: 3905 -4396.77 -65.5086 -43.9714 -65.5086 -4400.45 -3.56593 -43.9714 -3.56593 -3939.03 GPRESSURE: 3905 -4400.14 -66.4163 -40.2764 -69.3615 -4395.54 -4.54433 -45.7091 -3.59895 -3936.45 ENERGY: 3905 2605.0603 3616.2563 5534.0919 9.1779 -91319.5164 2434.9563 0.0000 0.0000 0.0000 -77119.9737 0.0000 -77119.9737 -77119.9737 0.0000 -4245.4127 -4244.0454 329585.6008 -4245.4127 -4244.0454 PRESSURE: 3906 -4384.99 -65.3046 -44.5379 -65.3046 -4390.99 -1.38628 -44.5379 -1.38628 -3937.08 GPRESSURE: 3906 -4396.76 -67.0132 -41.0381 -71.4232 -4389.89 -1.66261 -45.4261 -1.42508 -3937.56 ENERGY: 3906 2603.8137 3616.6528 5534.0619 9.2349 -91317.0707 2434.9562 0.0000 0.0000 0.0000 -77118.3513 0.0000 -77118.3513 -77118.3513 0.0000 -4237.6859 -4241.4021 329585.6008 -4237.6859 -4241.4021 LINE MINIMIZER BRACKET: DX 0.000578574 0.00115715 DU -0.323831 1.6224 DUDX -1126.12 158.545 2733.48 PRESSURE: 3907 -4397.46 -65.5154 -43.9343 -65.5154 -4401.04 -3.69301 -43.9343 -3.69301 -3939.2 GPRESSURE: 3907 -4400.32 -66.3796 -40.229 -69.2427 -4395.87 -4.71116 -45.7205 -3.72449 -3936.41 ENERGY: 3907 2605.1863 3616.2558 5534.0947 9.1764 -91319.6541 2434.9641 0.0000 0.0000 0.0000 -77119.9768 0.0000 -77119.9768 -77119.9768 0.0000 -4245.9008 -4244.1961 329585.6008 -4245.9008 -4244.1961 LINE MINIMIZER BRACKET: DX 0.000514718 6.38567e-05 DU -0.326957 0.00312653 DUDX -1126.12 16.6545 158.545 PRESSURE: 3908 -4398.06 -65.5282 -43.9065 -65.5282 -4401.5 -3.79198 -43.9065 -3.79198 -3939.35 GPRESSURE: 3908 -4400.49 -66.357 -40.1914 -69.154 -4396.11 -4.84119 -45.7309 -3.82261 -3936.37 ENERGY: 3908 2605.2922 3616.2570 5534.0971 9.1753 -91319.7702 2434.9710 0.0000 0.0000 0.0000 -77119.9776 0.0000 -77119.9776 -77119.9776 0.0000 -4246.3047 -4244.3245 329585.6008 -4246.3047 -4244.3245 LINE MINIMIZER BRACKET: DX 0.000463246 5.14718e-05 DU -0.327791 0.000833888 DUDX -1126.12 -97.7551 16.6545 PRESSURE: 3909 -4397.81 -65.5253 -43.9194 -65.5253 -4401.29 -3.75574 -43.9194 -3.75574 -3939.3 GPRESSURE: 3909 -4400.42 -66.3688 -40.2084 -69.1934 -4395.99 -4.79145 -45.7276 -3.78698 -3936.4 ENERGY: 3909 2605.2463 3616.2563 5534.0961 9.1757 -91319.7220 2434.9680 0.0000 0.0000 0.0000 -77119.9796 0.0000 -77119.9796 -77119.9796 0.0000 -4246.1329 -4244.2709 329585.6008 -4246.1329 -4244.2709 LINE MINIMIZER BRACKET: DX 2.20771e-05 2.93947e-05 DU -0.00198776 0.00282164 DUDX -97.7551 -48.7133 16.6545 PRESSURE: 3910 -4397.76 -65.5289 -43.9225 -65.5289 -4401.25 -3.74893 -43.9225 -3.74893 -3939.28 GPRESSURE: 3910 -4400.41 -66.3761 -40.2123 -69.2067 -4395.98 -4.78147 -45.727 -3.78009 -3936.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2605.2361 3616.2562 5534.0958 9.1758 -91319.7131 2434.9673 0.0000 0.0000 0.0000 -77119.9818 0.0000 -77119.9818 -77119.9818 0.0000 -4246.0966 -4244.2611 329585.6008 -4246.0966 -4244.2611 LINE MINIMIZER BRACKET: DX 4.9477e-06 2.4447e-05 DU -0.00216385 0.00498549 DUDX -48.7133 -37.7019 16.6545 PRESSURE: 3911 -4397.72 -65.5309 -43.9263 -65.5309 -4401.23 -3.7428 -43.9263 -3.7428 -3939.27 GPRESSURE: 3911 -4400.4 -66.38 -40.2165 -69.2136 -4395.96 -4.77376 -45.7289 -3.77418 -3936.4 ENERGY: 3911 2605.2311 3616.2561 5534.0957 9.1759 -91319.7052 2434.9670 0.0000 0.0000 0.0000 -77119.9794 0.0000 -77119.9794 -77119.9794 0.0000 -4246.0747 -4244.2523 329585.6008 -4246.0747 -4244.2523 LINE MINIMIZER BRACKET: DX 4.9477e-06 2.4447e-06 DU -0.00216385 0.00240488 DUDX -48.7133 -37.7019 -32.2746 PRESSURE: 3912 -4397.76 -65.5289 -43.9225 -65.5289 -4401.25 -3.74893 -43.9225 -3.74893 -3939.28 GPRESSURE: 3912 -4400.41 -66.3761 -40.2123 -69.2067 -4395.98 -4.78147 -45.7271 -3.78009 -3936.4 ENERGY: 3912 2605.2361 3616.2562 5534.0958 9.1758 -91319.7131 2434.9673 0.0000 0.0000 0.0000 -77119.9818 0.0000 -77119.9818 -77119.9818 0.0000 -4246.0966 -4244.2611 329585.6008 -4246.0966 -4244.2611 LINE MINIMIZER REDUCING GRADIENT FROM 2388.5 TO 2.3885 PRESSURE: 3913 -4397.17 -64.8612 -44.0904 -64.8612 -4398.35 -5.56041 -44.0904 -5.56041 -3931.85 GPRESSURE: 3913 -4400.89 -65.706 -40.7594 -68.648 -4394.74 -5.99345 -45.5002 -4.58015 -3929.63 ENERGY: 3913 2605.2191 3616.6084 5534.0318 9.1851 -91320.7926 2434.8167 0.0000 0.0000 0.0000 -77120.9316 0.0000 -77120.9316 -77120.9316 0.0000 -4242.4537 -4241.7532 329585.6008 -4242.4537 -4241.7532 PRESSURE: 3914 -4397.22 -64.1774 -44.2372 -64.1774 -4395.81 -7.42238 -44.2372 -7.42238 -3924.84 GPRESSURE: 3914 -4401.53 -65.0142 -41.2798 -68.0584 -4393.39 -7.26064 -45.2528 -5.42804 -3922.82 ENERGY: 3914 2605.8970 3617.1692 5533.9770 9.2031 -91321.8371 2434.7260 0.0000 0.0000 0.0000 -77120.8648 0.0000 -77120.8648 -77120.8648 0.0000 -4239.2899 -4239.2475 329585.6008 -4239.2899 -4239.2475 LINE MINIMIZER BRACKET: DX 0.000580383 0.000580383 DU -0.94977 0.066815 DUDX -2388.5 -733.972 922.212 PRESSURE: 3915 -4397.08 -64.5521 -44.1543 -64.5521 -4397.19 -6.38469 -44.1543 -6.38469 -3928.77 GPRESSURE: 3915 -4401.11 -65.3955 -40.9851 -68.3804 -4394.16 -6.5608 -45.3941 -4.96783 -3926.69 ENERGY: 3915 2605.4268 3616.8252 5534.0069 9.1918 -91321.2350 2434.7701 0.0000 0.0000 0.0000 -77121.0141 0.0000 -77121.0141 -77121.0141 0.0000 -4241.0119 -4240.6545 329585.6008 -4241.0119 -4240.6545 LINE MINIMIZER BRACKET: DX 0.000250847 0.000329536 DU -0.0825841 0.149399 DUDX -733.972 -18.3398 922.212 PRESSURE: 3916 -4397.09 -64.5009 -44.1445 -64.5009 -4397.02 -6.48901 -44.1445 -6.48901 -3928.36 GPRESSURE: 3916 -4401.15 -65.3432 -40.9963 -68.3341 -4394.07 -6.63073 -45.3621 -5.01452 -3926.3 ENERGY: 3916 2605.4638 3616.8566 5534.0038 9.1928 -91321.2875 2434.7648 0.0000 0.0000 0.0000 -77121.0058 0.0000 -77121.0058 -77121.0058 0.0000 -4240.8232 -4240.5046 329585.6008 -4240.8232 -4240.5046 LINE MINIMIZER BRACKET: DX 0.000250847 3.29536e-05 DU -0.0825841 0.00832968 DUDX -733.972 -18.3398 75.7888 PRESSURE: 3917 -4397.09 -64.5527 -44.1547 -64.5527 -4397.16 -6.40112 -44.1547 -6.40112 -3928.72 GPRESSURE: 3917 -4401.12 -65.396 -40.9875 -68.3814 -4394.14 -6.57371 -45.3922 -4.97863 -3926.64 ENERGY: 3917 2605.4304 3616.8283 5534.0066 9.1919 -91321.2369 2434.7695 0.0000 0.0000 0.0000 -77121.0101 0.0000 -77121.0101 -77121.0101 0.0000 -4240.9891 -4240.6356 329585.6008 -4240.9891 -4240.6356 LINE MINIMIZER BRACKET: DX 0.000250847 3.29536e-06 DU -0.0825841 0.00400288 DUDX -733.972 -18.3398 -8.91693 PRESSURE: 3918 -4397.08 -64.5521 -44.1543 -64.5521 -4397.19 -6.38469 -44.1543 -6.38469 -3928.77 GPRESSURE: 3918 -4401.11 -65.3955 -40.9851 -68.3804 -4394.16 -6.56081 -45.3941 -4.96783 -3926.69 ENERGY: 3918 2605.4268 3616.8252 5534.0069 9.1918 -91321.2350 2434.7701 0.0000 0.0000 0.0000 -77121.0141 0.0000 -77121.0141 -77121.0141 0.0000 -4241.0119 -4240.6545 329585.6008 -4241.0119 -4240.6545 LINE MINIMIZER REDUCING GRADIENT FROM 2023.59 TO 2.02359 PRESSURE: 3919 -4398.72 -64.2891 -44.0788 -64.2891 -4398.35 -6.69139 -44.0788 -6.69139 -3931.14 GPRESSURE: 3919 -4401.23 -65.2711 -41.3731 -68.1833 -4394.85 -6.78102 -45.5152 -4.98328 -3927.68 ENERGY: 3919 2605.9178 3617.3688 5533.9758 9.1950 -91322.8801 2434.8754 0.0000 0.0000 0.0000 -77121.5472 0.0000 -77121.5472 -77121.5472 0.0000 -4242.7360 -4241.2548 329585.6008 -4242.7360 -4241.2548 PRESSURE: 3920 -4400.4 -64.0278 -43.9975 -64.0278 -4399.69 -6.98647 -43.9975 -6.98647 -3933.69 GPRESSURE: 3920 -4401.28 -65.1466 -41.7525 -67.9866 -4395.62 -6.99047 -45.6274 -4.98978 -3928.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2606.5215 3617.9554 5533.9467 9.2001 -91324.5472 2434.9932 0.0000 0.0000 0.0000 -77121.9304 0.0000 -77121.9304 -77121.9304 0.0000 -4244.5911 -4241.8858 329585.6008 -4244.5911 -4241.8858 PRESSURE: 3921 -4403.98 -63.5201 -43.9005 -63.5201 -4402.64 -7.58051 -43.9005 -7.58051 -3939.11 GPRESSURE: 3921 -4401.34 -64.9132 -42.5674 -67.609 -4397.12 -7.42135 -45.9145 -5.00523 -3930.93 ENERGY: 3921 2608.0671 3619.2574 5533.8942 9.2154 -91327.8479 2435.2665 0.0000 0.0000 0.0000 -77122.1473 0.0000 -77122.1473 -77122.1473 0.0000 -4248.5765 -4243.1270 329585.6008 -4248.5765 -4243.1270 PRESSURE: 3922 -4412.6 -62.3609 -43.8091 -62.3609 -4409.94 -8.77338 -43.8091 -8.77338 -3951.31 GPRESSURE: 3922 -4401.65 -64.3063 -44.2871 -66.7151 -4400.25 -8.30382 -46.5753 -5.04951 -3935.5 ENERGY: 3922 2612.5117 3622.3769 5533.8129 9.2672 -91334.5746 2435.9671 0.0000 0.0000 0.0000 -77120.6388 0.0000 -77120.6388 -77120.6388 0.0000 -4257.9497 -4245.8009 329585.6008 -4257.9497 -4245.8009 LINE MINIMIZER BRACKET: DX 0.000620453 0.00124091 DU -0.216955 1.5085 DUDX -943.73 137.259 2304.35 PRESSURE: 3923 -4403.44 -63.598 -43.9171 -63.598 -4402.19 -7.49254 -43.9171 -7.49254 -3938.32 GPRESSURE: 3923 -4401.31 -64.9526 -42.4551 -67.6674 -4396.89 -7.35722 -45.8776 -4.99907 -3930.62 ENERGY: 3923 2607.8220 3619.0635 5533.9011 9.2128 -91327.3762 2435.2249 0.0000 0.0000 0.0000 -77122.1519 0.0000 -77122.1519 -77122.1519 0.0000 -4247.9818 -4242.9430 329585.6008 -4247.9818 -4242.9430 LINE MINIMIZER BRACKET: DX 0.000533005 8.74487e-05 DU -0.22156 0.00460554 DUDX -943.73 -15.2225 137.259 PRESSURE: 3924 -4403.53 -63.5855 -43.9094 -63.5855 -4402.25 -7.50317 -43.9094 -7.50317 -3938.41 GPRESSURE: 3924 -4401.34 -64.9442 -42.462 -67.6574 -4396.93 -7.36503 -45.8761 -5.00043 -3930.66 ENERGY: 3924 2607.8490 3619.0851 5533.9003 9.2131 -91327.4400 2435.2296 0.0000 0.0000 0.0000 -77122.1630 0.0000 -77122.1630 -77122.1630 0.0000 -4248.0608 -4242.9765 329585.6008 -4248.0608 -4242.9765 LINE MINIMIZER BRACKET: DX 9.80428e-06 7.76444e-05 DU -0.0110553 0.0156608 DUDX -15.2225 1.88578 137.259 LINE MINIMIZER REDUCING GRADIENT FROM 2329.78 TO 2.32978 PRESSURE: 3925 -4401.67 -64.854 -45.3725 -64.854 -4401.85 -5.82311 -45.3725 -5.82311 -3937.74 GPRESSURE: 3925 -4400.18 -66.1548 -44.9014 -68.5191 -4398.55 -5.89023 -47.8963 -3.27737 -3931.88 ENERGY: 3925 2607.6817 3619.8103 5533.8337 9.2029 -91329.2317 2435.6224 0.0000 0.0000 0.0000 -77123.0807 0.0000 -77123.0807 -77123.0807 0.0000 -4247.0875 -4243.5359 329585.6008 -4247.0875 -4243.5359 PRESSURE: 3926 -4400.46 -66.133 -46.7372 -66.133 -4402.04 -4.18611 -46.7372 -4.18611 -3937.65 GPRESSURE: 3926 -4399.21 -67.3816 -47.2355 -69.3869 -4400.28 -4.47282 -49.8196 -1.60893 -3933.26 ENERGY: 3926 2608.0154 3620.6845 5533.7758 9.2025 -91331.1374 2436.0722 0.0000 0.0000 0.0000 -77123.3871 0.0000 -77123.3871 -77123.3871 0.0000 -4246.7167 -4244.2515 329585.6008 -4246.7167 -4244.2515 PRESSURE: 3927 -4399.51 -68.7991 -49.4954 -68.7991 -4403.82 -0.944473 -49.4954 -0.944473 -3938.88 GPRESSURE: 3927 -4397.41 -69.9527 -51.9308 -71.2449 -4403.76 -1.70215 -53.6918 1.66601 -3936.13 ENERGY: 3927 2610.1868 3622.8801 5533.6858 9.2308 -91334.9731 2437.1474 0.0000 0.0000 0.0000 -77121.8422 0.0000 -77121.8422 -77121.8422 0.0000 -4247.4030 -4245.7680 329585.6008 -4247.4030 -4245.7680 LINE MINIMIZER BRACKET: DX 0.000568261 0.00113652 DU -0.306381 1.54483 DUDX -1091.95 147.718 2635.07 PRESSURE: 3928 -4400.57 -65.9958 -46.5856 -65.9958 -4402.01 -4.37315 -46.5856 -4.37315 -3937.65 GPRESSURE: 3928 -4399.31 -67.2494 -46.9797 -69.2953 -4400.11 -4.63347 -49.6087 -1.79955 -3933.12 ENERGY: 3928 2607.9555 3620.5833 5533.7816 9.2020 -91330.9409 2436.0211 0.0000 0.0000 0.0000 -77123.3974 0.0000 -77123.3974 -77123.3974 0.0000 -4246.7441 -4244.1835 329585.6008 -4246.7441 -4244.1835 LINE MINIMIZER BRACKET: DX 0.000507156 6.11048e-05 DU -0.31675 0.0103689 DUDX -1091.95 14.3318 147.718 PRESSURE: 3929 -4400.64 -65.873 -46.4497 -65.873 -4401.99 -4.5228 -46.4497 -4.5228 -3937.63 GPRESSURE: 3929 -4399.38 -67.1311 -46.7573 -69.2078 -4399.96 -4.76413 -49.4231 -1.9513 -3932.98 ENERGY: 3929 2607.9101 3620.5007 5533.7865 9.2018 -91330.7628 2435.9791 0.0000 0.0000 0.0000 -77123.3846 0.0000 -77123.3846 -77123.3846 0.0000 -4246.7532 -4244.1093 329585.6008 -4246.7532 -4244.1093 LINE MINIMIZER BRACKET: DX 5.07156e-05 6.11048e-05 DU -0.0128508 0.0103689 DUDX -96.3504 14.3318 147.718 PRESSURE: 3930 -4400.56 -65.9799 -46.5694 -65.9799 -4402 -4.39024 -46.5694 -4.39024 -3937.65 GPRESSURE: 3930 -4399.3 -67.2334 -46.9552 -69.2829 -4400.09 -4.64888 -49.5876 -1.81654 -3933.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2607.9508 3620.5750 5533.7821 9.2020 -91330.9163 2436.0169 0.0000 0.0000 0.0000 -77123.3896 0.0000 -77123.3896 -77123.3896 0.0000 -4246.7368 -4244.1677 329585.6008 -4246.7368 -4244.1677 LINE MINIMIZER BRACKET: DX 5.07156e-06 6.11048e-05 DU -0.00783413 0.0103689 DUDX 3.28444 14.3318 147.718 PRESSURE: 3931 -4400.57 -65.9958 -46.5856 -65.9958 -4402.01 -4.37316 -46.5856 -4.37316 -3937.65 GPRESSURE: 3931 -4399.31 -67.2494 -46.9797 -69.2953 -4400.11 -4.63348 -49.6087 -1.79955 -3933.12 ENERGY: 3931 2607.9555 3620.5833 5533.7816 9.2020 -91330.9409 2436.0211 0.0000 0.0000 0.0000 -77123.3974 0.0000 -77123.3974 -77123.3974 0.0000 -4246.7441 -4244.1835 329585.6008 -4246.7441 -4244.1835 LINE MINIMIZER REDUCING GRADIENT FROM 2768.05 TO 2.76805 PRESSURE: 3932 -4396.79 -66.4602 -46.3485 -66.4602 -4396.23 -4.10885 -46.3485 -4.10885 -3925.96 GPRESSURE: 3932 -4399.5 -66.5757 -46.881 -68.5259 -4399.34 -4.71849 -49.1682 -1.84312 -3927.91 ENERGY: 3932 2606.3292 3620.5647 5533.7114 9.1853 -91330.5924 2436.3647 0.0000 0.0000 0.0000 -77124.4372 0.0000 -77124.4372 -77124.4372 0.0000 -4239.6600 -4242.2493 329585.6008 -4239.6600 -4242.2493 PRESSURE: 3933 -4393.65 -66.89 -46.1958 -66.89 -4391.01 -3.88085 -46.1958 -3.88085 -3914.99 GPRESSURE: 3933 -4399.78 -65.867 -46.869 -67.7312 -4398.58 -4.85583 -48.8121 -1.93477 -3922.92 ENERGY: 3933 2605.2300 3620.7083 5533.6508 9.1761 -91330.3261 2436.7754 0.0000 0.0000 0.0000 -77124.7855 0.0000 -77124.7855 -77124.7855 0.0000 -4233.2164 -4240.4239 329585.6008 -4233.2164 -4240.4239 PRESSURE: 3934 -4389.17 -67.7989 -45.7704 -67.7989 -4382.19 -3.40039 -45.7704 -3.40039 -3894.64 GPRESSURE: 3934 -4400.52 -64.499 -46.6974 -66.1854 -4397.03 -5.1623 -47.9648 -2.14866 -3912.99 ENERGY: 3934 2604.6137 3621.4826 5533.5588 9.1801 -91329.8352 2437.8060 0.0000 0.0000 0.0000 -77123.1940 0.0000 -77123.1940 -77123.1940 0.0000 -4222.0018 -4236.8468 329585.6008 -4222.0018 -4236.8468 LINE MINIMIZER BRACKET: DX 0.00051748 0.00103496 DU -0.348285 1.59153 DUDX -1325.87 119.311 3021.62 PRESSURE: 3935 -4393.94 -66.8428 -46.2268 -66.8428 -4391.52 -3.89274 -46.2268 -3.89274 -3916.09 GPRESSURE: 3935 -4399.75 -65.9333 -46.8876 -67.8061 -4398.66 -4.82874 -48.8613 -1.91468 -3923.44 ENERGY: 3935 2605.3162 3620.6866 5533.6564 9.1767 -91330.3609 2436.7313 0.0000 0.0000 0.0000 -77124.7937 0.0000 -77124.7937 -77124.7937 0.0000 -4233.8459 -4240.6154 329585.6008 -4233.8459 -4240.6154 LINE MINIMIZER BRACKET: DX 0.000465732 5.1748e-05 DU -0.356471 0.00818653 DUDX -1325.87 -25.3565 119.311 PRESSURE: 3936 -4393.91 -66.8449 -46.2224 -66.8449 -4391.47 -3.88874 -46.2224 -3.88874 -3915.98 GPRESSURE: 3936 -4399.75 -65.9242 -46.8845 -67.7967 -4398.65 -4.82866 -48.8553 -1.91425 -3923.39 ENERGY: 3936 2605.3074 3620.6887 5533.6559 9.1766 -91330.3581 2436.7356 0.0000 0.0000 0.0000 -77124.7939 0.0000 -77124.7939 -77124.7939 0.0000 -4233.7835 -4240.5971 329585.6008 -4233.7835 -4240.5971 LINE MINIMIZER BRACKET: DX 5.1748e-06 4.65732e-05 DU -0.000188206 0.00837474 DUDX -25.3565 -10.9112 119.311 PRESSURE: 3937 -4393.88 -66.8525 -46.2174 -66.8525 -4391.42 -3.88934 -46.2174 -3.88934 -3915.88 GPRESSURE: 3937 -4399.75 -65.9217 -46.8804 -67.7934 -4398.65 -4.83326 -48.8485 -1.91768 -3923.34 ENERGY: 3937 2605.2994 3620.6906 5533.6554 9.1766 -91330.3547 2436.7396 0.0000 0.0000 0.0000 -77124.7931 0.0000 -77124.7931 -77124.7931 0.0000 -4233.7263 -4240.5795 329585.6008 -4233.7263 -4240.5795 LINE MINIMIZER BRACKET: DX 5.1748e-06 4.65732e-06 DU -0.000188206 0.000807431 DUDX -25.3565 -10.9112 2.09739 LINE MINIMIZER REDUCING GRADIENT FROM 2573.46 TO 2.57346 PRESSURE: 3938 -4394.14 -66.7035 -45.9128 -66.7035 -4389.74 -4.84334 -45.9128 -4.84334 -3918.09 GPRESSURE: 3938 -4400.18 -64.1887 -45.8816 -66.9384 -4397.52 -6.05041 -47.8638 -3.22228 -3925.83 ENERGY: 3938 2604.2277 3620.5699 5533.6197 9.1725 -91330.6938 2437.3159 0.0000 0.0000 0.0000 -77125.7881 0.0000 -77125.7881 -77125.7881 0.0000 -4233.9895 -4241.1766 329585.6008 -4233.9895 -4241.1766 PRESSURE: 3939 -4394.92 -66.5469 -45.5913 -66.5469 -4388.62 -5.6833 -45.5913 -5.6833 -3920.95 GPRESSURE: 3939 -4400.62 -62.4597 -44.8612 -66.0851 -4396.44 -7.1718 -46.8614 -4.43275 -3928.5 ENERGY: 3939 2603.6805 3620.6129 5533.5923 9.1761 -91331.0892 2437.9524 0.0000 0.0000 0.0000 -77126.0750 0.0000 -77126.0750 -77126.0750 0.0000 -4234.8272 -4241.8528 329585.6008 -4234.8272 -4241.8528 PRESSURE: 3940 -4397.96 -66.2145 -45.0558 -66.2145 -4387.96 -7.28988 -45.0558 -7.28988 -3928.18 GPRESSURE: 3940 -4401.48 -59.0061 -42.9235 -64.3829 -4394.35 -9.39507 -44.9495 -6.81517 -3933.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2604.1601 3621.1899 5533.5618 9.2071 -91331.8931 2439.4147 0.0000 0.0000 0.0000 -77124.3595 0.0000 -77124.3595 -77124.3595 0.0000 -4238.0345 -4243.2557 329585.6008 -4238.0345 -4243.2557 LINE MINIMIZER BRACKET: DX 0.000535187 0.00107037 DU -0.286917 1.71546 DUDX -1194.42 187.481 2962.74 PRESSURE: 3941 -4394.78 -66.5612 -45.616 -66.5612 -4388.72 -5.57587 -45.616 -5.57587 -3920.54 GPRESSURE: 3941 -4400.55 -62.676 -44.9759 -66.1892 -4396.57 -7.02762 -46.9734 -4.27537 -3928.14 ENERGY: 3941 2603.7218 3620.5981 5533.5954 9.1752 -91331.0289 2437.8665 0.0000 0.0000 0.0000 -77126.0719 0.0000 -77126.0719 -77126.0719 0.0000 -4234.6794 -4241.7540 329585.6008 -4234.6794 -4241.7540 LINE MINIMIZER BRACKET: DX 6.93334e-05 0.00107037 DU -0.00309261 1.71546 DUDX 8.34052 187.481 2962.74 PRESSURE: 3942 -4394.92 -66.5469 -45.5913 -66.5469 -4388.62 -5.6833 -45.5913 -5.6833 -3920.95 GPRESSURE: 3942 -4400.62 -62.4597 -44.8612 -66.0851 -4396.44 -7.17179 -46.8614 -4.43275 -3928.5 ENERGY: 3942 2603.6805 3620.6129 5533.5923 9.1761 -91331.0892 2437.9524 0.0000 0.0000 0.0000 -77126.0750 0.0000 -77126.0750 -77126.0750 0.0000 -4234.8272 -4241.8528 329585.6008 -4234.8272 -4241.8528 LINE MINIMIZER REDUCING GRADIENT FROM 2645.24 TO 2.64524 PRESSURE: 3943 -4398.86 -68.0934 -46.5204 -68.0934 -4395.86 -4.53406 -46.5204 -4.53406 -3925.96 GPRESSURE: 3943 -4399.91 -63.2559 -46.0264 -67.8429 -4398.25 -6.2797 -47.7437 -3.3196 -3928.48 ENERGY: 3943 2604.8472 3620.2662 5533.5763 9.1602 -91333.4700 2438.5899 0.0000 0.0000 0.0000 -77127.0302 0.0000 -77127.0302 -77127.0302 0.0000 -4240.2282 -4242.2131 329585.6008 -4240.2282 -4242.2131 PRESSURE: 3944 -4403.44 -69.6503 -47.5651 -69.6503 -4403.66 -3.39967 -47.5651 -3.39967 -3931.53 GPRESSURE: 3944 -4399.29 -64.069 -47.3046 -69.6164 -4400.06 -5.42538 -48.7421 -2.24136 -3928.52 ENERGY: 3944 2606.5509 3620.0740 5533.5714 9.1551 -91335.8864 2439.2910 0.0000 0.0000 0.0000 -77127.2441 0.0000 -77127.2441 -77127.2441 0.0000 -4246.2126 -4242.6228 329585.6008 -4246.2126 -4242.6228 PRESSURE: 3945 -4414.37 -72.6299 -49.5857 -72.6299 -4420.94 -1.00273 -49.5857 -1.00273 -3944.13 GPRESSURE: 3945 -4398.23 -65.5929 -49.8019 -73.0455 -4403.68 -3.65876 -50.6655 -0.0130532 -3928.55 ENERGY: 3945 2611.5718 3620.1526 5533.5945 9.1773 -91340.7366 2440.8960 0.0000 0.0000 0.0000 -77125.3445 0.0000 -77125.3445 -77125.3445 0.0000 -4259.8151 -4243.4879 329585.6008 -4259.8151 -4243.4879 LINE MINIMIZER BRACKET: DX 0.000504596 0.00100919 DU -0.21389 1.8996 DUDX -1166.98 315.827 3300.97 PRESSURE: 3946 -4402.39 -69.3315 -47.3426 -69.3315 -4401.91 -3.64673 -47.3426 -3.64673 -3930.27 GPRESSURE: 3946 -4399.39 -63.9066 -47.0319 -69.2508 -4399.63 -5.60933 -48.5305 -2.47746 -3928.48 ENERGY: 3946 2606.1421 3620.1020 5533.5715 9.1553 -91335.3399 2439.1358 0.0000 0.0000 0.0000 -77127.2331 0.0000 -77127.2331 -77127.2331 0.0000 -4244.8538 -4242.5011 329585.6008 -4244.8538 -4242.5011 LINE MINIMIZER BRACKET: DX 0.000107721 0.00100919 DU -0.0109255 1.8996 DUDX -1.34425 315.827 3300.97 LINE MINIMIZER REDUCING GRADIENT FROM 2597.38 TO 2.59738 PRESSURE: 3947 -4405.72 -69.17 -46.9757 -69.17 -4406.85 -2.2877 -46.9757 -2.2877 -3930.74 GPRESSURE: 3947 -4399.26 -64.1562 -47.8685 -69.4474 -4400.48 -4.78091 -48.5632 -1.26191 -3925.32 ENERGY: 3947 2607.7448 3619.1820 5533.5506 9.1193 -91337.3741 2439.5551 0.0000 0.0000 0.0000 -77128.2223 0.0000 -77128.2223 -77128.2223 0.0000 -4247.7689 -4241.6854 329585.6008 -4247.7689 -4241.6854 PRESSURE: 3948 -4409.69 -68.9014 -46.6281 -68.9014 -4412.37 -0.909961 -46.6281 -0.909961 -3931.65 GPRESSURE: 3948 -4399.28 -64.3018 -48.7195 -69.5442 -4401.39 -3.94477 -48.6118 -0.0422909 -3922.16 ENERGY: 3948 2609.8282 3618.4410 5533.5387 9.0920 -91339.4585 2440.0319 0.0000 0.0000 0.0000 -77128.5266 0.0000 -77128.5266 -77128.5266 0.0000 -4251.2359 -4240.9436 329585.6008 -4251.2359 -4240.9436 PRESSURE: 3949 -4419.11 -68.4055 -46.0385 -68.4055 -4424.72 1.94585 -46.0385 1.94585 -3935.01 GPRESSURE: 3949 -4399.28 -64.6612 -50.5005 -69.8118 -4403.04 -2.24139 -48.7984 2.44889 -3916.04 ENERGY: 3949 2615.4388 3617.4956 5533.5421 9.0633 -91343.6083 2441.1693 0.0000 0.0000 0.0000 -77126.8992 0.0000 -77126.8992 -77126.8992 0.0000 -4259.6140 -4239.4518 329585.6008 -4259.6140 -4239.4518 LINE MINIMIZER BRACKET: DX 0.000525384 0.00105077 DU -0.304344 1.62746 DUDX -1253.78 93.6742 2806.09 PRESSURE: 3950 -4409.28 -68.9358 -46.6515 -68.9358 -4411.78 -1.04388 -46.6515 -1.04388 -3931.54 GPRESSURE: 3950 -4399.28 -64.295 -48.6224 -69.541 -4401.29 -4.02316 -48.5968 -0.159939 -3922.48 TIMING: 3950 CPU: 570.041, 0.144005/step Wall: 570.041, 0.144005/step, 0.00200007 hours remaining, 2578.183594 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: 3950 2609.5982 3618.5071 5533.5395 9.0943 -91339.2495 2439.9816 0.0000 0.0000 0.0000 -77128.5288 0.0000 -77128.5288 -77128.5288 0.0000 -4250.8665 -4241.0174 329585.6008 -4250.8665 -4241.0174 LINE MINIMIZER BRACKET: DX 0.000472846 5.25384e-05 DU -0.306529 0.00218454 DUDX -1253.78 -41.3194 93.6742 PRESSURE: 3951 -4409.37 -68.9288 -46.6486 -68.9288 -4411.92 -1.01712 -46.6486 -1.01712 -3931.57 GPRESSURE: 3951 -4399.27 -64.2983 -48.6499 -69.5432 -4401.31 -4.01018 -48.6035 -0.137051 -3922.41 ENERGY: 3951 2609.6551 3618.4904 5533.5393 9.0937 -91339.2983 2439.9941 0.0000 0.0000 0.0000 -77128.5257 0.0000 -77128.5257 -77128.5257 0.0000 -4250.9543 -4240.9954 329585.6008 -4250.9543 -4240.9954 LINE MINIMIZER BRACKET: DX 0.000472846 1.30933e-05 DU -0.306529 0.00307894 DUDX -1253.78 -41.3194 -7.61862 PRESSURE: 3952 -4409.28 -68.9358 -46.6515 -68.9358 -4411.78 -1.04388 -46.6515 -1.04388 -3931.54 GPRESSURE: 3952 -4399.28 -64.295 -48.6224 -69.5411 -4401.29 -4.02316 -48.5968 -0.159939 -3922.48 ENERGY: 3952 2609.5982 3618.5071 5533.5395 9.0943 -91339.2495 2439.9816 0.0000 0.0000 0.0000 -77128.5288 0.0000 -77128.5288 -77128.5288 0.0000 -4250.8665 -4241.0173 329585.6008 -4250.8665 -4241.0173 LINE MINIMIZER REDUCING GRADIENT FROM 2441.07 TO 2.44107 PRESSURE: 3953 -4406.94 -68.179 -46.616 -68.179 -4407.45 -1.59344 -46.616 -1.59344 -3933.31 GPRESSURE: 3953 -4399.3 -64.1017 -48.2852 -68.9638 -4399.8 -4.96944 -47.7231 -0.693086 -3924.72 ENERGY: 3953 2608.9048 3617.5462 5533.5089 9.0835 -91338.9110 2440.4783 0.0000 0.0000 0.0000 -77129.3893 0.0000 -77129.3893 -77129.3893 0.0000 -4249.2356 -4241.2736 329585.6008 -4249.2356 -4241.2736 PRESSURE: 3954 -4405.15 -67.3646 -46.5129 -67.3646 -4403.53 -2.20348 -46.5129 -2.20348 -3935.59 GPRESSURE: 3954 -4399.39 -63.8671 -47.8882 -68.3395 -4398.25 -5.98973 -46.7887 -1.30126 -3927.05 ENERGY: 3954 2608.8199 3616.7733 5533.4871 9.0792 -91338.5775 2441.0256 0.0000 0.0000 0.0000 -77129.3923 0.0000 -77129.3923 -77129.3923 0.0000 -4248.0876 -4241.5645 329585.6008 -4248.0876 -4241.5645 PRESSURE: 3955 -4403.23 -65.9018 -46.2397 -65.9018 -4397.35 -3.23656 -46.2397 -3.23656 -3941.98 GPRESSURE: 3955 -4399.86 -63.5819 -47.0422 -67.293 -4395.42 -7.89775 -44.8756 -2.36334 -3932.3 ENERGY: 3955 2610.4755 3615.7922 5533.4698 9.0904 -91338.1725 2442.2825 0.0000 0.0000 0.0000 -77127.0622 0.0000 -77127.0622 -77127.0622 0.0000 -4247.5184 -4242.5238 329585.6008 -4247.5184 -4242.5238 LINE MINIMIZER BRACKET: DX 0.000540397 0.00108079 DU -0.00307662 2.33018 DUDX -895.535 653.813 3766.63 PRESSURE: 3956 -4406.05 -67.7925 -46.5822 -67.7925 -4405.42 -1.89587 -46.5822 -1.89587 -3934.46 GPRESSURE: 3956 -4399.41 -64.0044 -48.1027 -68.6719 -4399.02 -5.47737 -47.2701 -0.993433 -3925.95 ENERGY: 3956 2608.7860 3617.1329 5533.4968 9.0805 -91338.7804 2440.7479 0.0000 0.0000 0.0000 -77129.5364 0.0000 -77129.5364 -77129.5364 0.0000 -4248.6413 -4241.4599 329585.6008 -4248.6413 -4241.4599 LINE MINIMIZER BRACKET: DX 0.000272531 0.000267866 DU -0.147134 0.144058 DUDX -895.535 -114.658 653.813 PRESSURE: 3957 -4405.95 -67.7565 -46.5718 -67.7565 -4405.23 -1.92288 -46.5718 -1.92288 -3934.58 GPRESSURE: 3957 -4399.41 -63.9974 -48.0779 -68.6457 -4398.94 -5.52547 -47.218 -1.02026 -3926.07 ENERGY: 3957 2608.7826 3617.0948 5533.4957 9.0803 -91338.7648 2440.7751 0.0000 0.0000 0.0000 -77129.5362 0.0000 -77129.5362 -77129.5362 0.0000 -4248.5862 -4241.4761 329585.6008 -4248.5862 -4241.4761 LINE MINIMIZER BRACKET: DX 0.000272531 2.67866e-05 DU -0.147134 0.000159505 DUDX -895.535 -114.658 -37.8253 PRESSURE: 3958 -4406.05 -67.7925 -46.5822 -67.7925 -4405.42 -1.89587 -46.5822 -1.89587 -3934.46 GPRESSURE: 3958 -4399.41 -64.0044 -48.1027 -68.6719 -4399.02 -5.47737 -47.2701 -0.993434 -3925.95 ENERGY: 3958 2608.7860 3617.1329 5533.4968 9.0805 -91338.7804 2440.7479 0.0000 0.0000 0.0000 -77129.5364 0.0000 -77129.5364 -77129.5364 0.0000 -4248.6413 -4241.4599 329585.6008 -4248.6413 -4241.4599 LINE MINIMIZER REDUCING GRADIENT FROM 2142.91 TO 2.14291 PRESSURE: 3959 -4399.76 -68.3077 -47.6563 -68.3077 -4399.79 -1.89076 -47.6563 -1.89076 -3929.13 GPRESSURE: 3959 -4397.76 -65.1923 -47.8295 -69.838 -4398.04 -5.13476 -46.9999 -0.236496 -3923.92 ENERGY: 3959 2607.1303 3616.4941 5533.4633 9.0960 -91337.8193 2441.2075 0.0000 0.0000 0.0000 -77130.4280 0.0000 -77130.4280 -77130.4280 0.0000 -4242.8934 -4239.9051 329585.6008 -4242.8934 -4239.9051 PRESSURE: 3960 -4394.03 -68.9008 -48.7643 -68.9008 -4394.62 -1.81804 -48.7643 -1.81804 -3924.31 GPRESSURE: 3960 -4396.28 -66.4509 -47.5942 -71.0869 -4397.12 -4.7397 -46.771 0.582337 -3922.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2605.8852 3615.9814 5533.4375 9.1219 -91336.9625 2441.7136 0.0000 0.0000 0.0000 -77130.8229 0.0000 -77130.8229 -77130.8229 0.0000 -4237.6536 -4238.4832 329585.6008 -4237.6536 -4238.4832 PRESSURE: 3961 -4383.8 -70.0489 -50.9232 -70.0489 -4385.52 -1.71137 -50.9232 -1.71137 -3915.81 GPRESSURE: 3961 -4393.4 -68.9632 -47.0927 -73.5642 -4395.33 -4.02309 -46.2781 2.15286 -3918.41 ENERGY: 3961 2604.6267 3615.3346 5533.4085 9.2053 -91335.2951 2442.8737 0.0000 0.0000 0.0000 -77129.8463 0.0000 -77129.8463 -77129.8463 0.0000 -4228.3753 -4235.7141 329585.6008 -4228.3753 -4235.7141 LINE MINIMIZER BRACKET: DX 0.000578612 0.00115722 DU -0.394909 0.976564 DUDX -1143.01 -140.41 1876.21 PRESSURE: 3962 -4392.93 -69.0182 -48.9874 -69.0182 -4393.64 -1.80014 -48.9874 -1.80014 -3923.4 GPRESSURE: 3962 -4395.98 -66.7035 -47.55 -71.3384 -4396.95 -4.65878 -46.7268 0.747617 -3921.69 ENERGY: 3962 2605.6854 3615.8940 5533.4332 9.1284 -91336.7959 2441.8206 0.0000 0.0000 0.0000 -77130.8343 0.0000 -77130.8343 -77130.8343 0.0000 -4236.6572 -4238.2053 329585.6008 -4236.6572 -4238.2053 LINE MINIMIZER BRACKET: DX 0.000115722 0.0010415 DU -0.011381 0.987945 DUDX -140.41 60.4831 1876.21 PRESSURE: 3963 -4393.16 -68.9894 -48.9474 -68.9894 -4393.83 -1.8072 -48.9474 -1.8072 -3923.58 GPRESSURE: 3963 -4396.06 -66.6494 -47.5613 -71.284 -4396.99 -4.67739 -46.7375 0.712744 -3921.76 ENERGY: 3963 2605.7222 3615.9103 5533.4340 9.1271 -91336.8369 2441.8000 0.0000 0.0000 0.0000 -77130.8432 0.0000 -77130.8432 -77130.8432 0.0000 -4236.8565 -4238.2687 329585.6008 -4236.8565 -4238.2687 LINE MINIMIZER BRACKET: DX 9.36887e-05 2.20336e-05 DU -0.0203194 0.00893832 DUDX -140.41 22.2422 60.4831 PRESSURE: 3964 -4393.24 -68.9808 -48.9273 -68.9808 -4393.92 -1.8029 -48.9273 -1.8029 -3923.65 GPRESSURE: 3964 -4396.08 -66.6296 -47.563 -71.2642 -4397 -4.67854 -46.7391 0.705266 -3921.79 ENERGY: 3964 2605.7380 3615.9172 5533.4343 9.1266 -91336.8488 2441.7913 0.0000 0.0000 0.0000 -77130.8413 0.0000 -77130.8413 -77130.8413 0.0000 -4236.9350 -4238.2894 329585.6008 -4236.9350 -4238.2894 LINE MINIMIZER BRACKET: DX 9.36887e-06 2.20336e-05 DU -0.00195551 0.00893832 DUDX 5.97179 22.2422 60.4831 PRESSURE: 3965 -4393.16 -68.9894 -48.9474 -68.9894 -4393.83 -1.8072 -48.9474 -1.8072 -3923.58 GPRESSURE: 3965 -4396.06 -66.6494 -47.5613 -71.284 -4396.99 -4.6774 -46.7375 0.712744 -3921.76 ENERGY: 3965 2605.7222 3615.9103 5533.4340 9.1271 -91336.8369 2441.8000 0.0000 0.0000 0.0000 -77130.8432 0.0000 -77130.8432 -77130.8432 0.0000 -4236.8565 -4238.2687 329585.6008 -4236.8565 -4238.2687 LINE MINIMIZER REDUCING GRADIENT FROM 3249.84 TO 3.24984 PRESSURE: 3966 -4391.33 -67.5084 -48.8896 -67.5084 -4395.31 -1.27694 -48.8896 -1.27694 -3920.3 GPRESSURE: 3966 -4394.01 -66.3646 -47.7105 -70.8463 -4396.96 -3.8577 -47.1481 1.32406 -3918.63 ENERGY: 3966 2605.7269 3615.9213 5533.4127 9.1591 -91338.8207 2442.5443 0.0000 0.0000 0.0000 -77132.0563 0.0000 -77132.0563 -77132.0563 0.0000 -4235.6480 -4236.5325 329585.6008 -4235.6480 -4236.5325 PRESSURE: 3967 -4390.24 -66.0042 -48.8569 -66.0042 -4397.43 -0.6803 -48.8569 -0.6803 -3917.56 GPRESSURE: 3967 -4392.12 -66.0648 -47.8926 -70.3925 -4396.94 -2.9905 -47.5921 1.98561 -3915.5 ENERGY: 3967 2606.1944 3616.0996 5533.4018 9.2047 -91340.8594 2443.3641 0.0000 0.0000 0.0000 -77132.5950 0.0000 -77132.5950 -77132.5950 0.0000 -4235.0790 -4234.8540 329585.6008 -4235.0790 -4234.8540 PRESSURE: 3968 -4389.73 -62.9482 -48.7109 -62.9482 -4403.25 0.518464 -48.7109 0.518464 -3913.87 GPRESSURE: 3968 -4388.24 -65.4147 -48.1935 -69.4492 -4396.63 -1.32531 -48.4192 3.25967 -3909.41 ENERGY: 3968 2608.5219 3616.9579 5533.4104 9.3364 -91344.9156 2445.2512 0.0000 0.0000 0.0000 -77131.4378 0.0000 -77131.4378 -77131.4378 0.0000 -4235.6186 -4231.4268 329585.6008 -4235.6186 -4231.4268 LINE MINIMIZER BRACKET: DX 0.000483242 0.000966485 DU -0.538665 1.15712 DUDX -1821.36 -382.578 2534.33 PRESSURE: 3969 -4390.05 -65.6266 -48.817 -65.6266 -4398.05 -0.519453 -48.817 -0.519453 -3917 GPRESSURE: 3969 -4391.64 -65.9797 -47.9053 -70.2686 -4396.96 -2.76792 -47.668 2.15927 -3914.76 ENERGY: 3969 2606.3772 3616.1679 5533.4006 9.2177 -91341.3576 2443.5745 0.0000 0.0000 0.0000 -77132.6196 0.0000 -77132.6196 -77132.6196 0.0000 -4235.0325 -4234.4528 329585.6008 -4235.0325 -4234.4528 LINE MINIMIZER BRACKET: DX 0.000117024 0.00084946 DU -0.0246456 1.18177 DUDX -382.578 -32.4181 2534.33 PRESSURE: 3970 -4389.96 -65.354 -48.8025 -65.354 -4398.53 -0.420811 -48.8025 -0.420811 -3916.56 GPRESSURE: 3970 -4391.33 -65.9176 -47.9282 -70.1816 -4396.97 -2.62656 -47.7373 2.26649 -3914.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2606.5271 3616.2236 5533.4002 9.2277 -91341.7170 2443.7302 0.0000 0.0000 0.0000 -77132.6081 0.0000 -77132.6081 -77132.6081 0.0000 -4235.0167 -4234.1575 329585.6008 -4235.0167 -4234.1575 LINE MINIMIZER BRACKET: DX 0.000117024 8.4946e-05 DU -0.0246456 0.0114903 DUDX -382.578 -32.4181 222.346 PRESSURE: 3971 -4390.04 -65.5966 -48.8106 -65.5966 -4398.11 -0.512532 -48.8106 -0.512532 -3916.94 GPRESSURE: 3971 -4391.61 -65.9707 -47.9032 -70.2572 -4396.97 -2.75691 -47.6701 2.16672 -3914.69 ENERGY: 3971 2606.3916 3616.1732 5533.4006 9.2187 -91341.3929 2443.5900 0.0000 0.0000 0.0000 -77132.6189 0.0000 -77132.6189 -77132.6189 0.0000 -4235.0293 -4234.4229 329585.6008 -4235.0293 -4234.4229 LINE MINIMIZER BRACKET: DX 0.000117024 8.4946e-06 DU -0.0246456 0.000748163 DUDX -382.578 -32.4181 -6.97399 PRESSURE: 3972 -4390.05 -65.6266 -48.817 -65.6266 -4398.05 -0.519454 -48.817 -0.519454 -3917 GPRESSURE: 3972 -4391.64 -65.9797 -47.9053 -70.2686 -4396.96 -2.76792 -47.668 2.15927 -3914.76 ENERGY: 3972 2606.3772 3616.1679 5533.4006 9.2177 -91341.3576 2443.5745 0.0000 0.0000 0.0000 -77132.6196 0.0000 -77132.6196 -77132.6196 0.0000 -4235.0325 -4234.4528 329585.6008 -4235.0325 -4234.4528 LINE MINIMIZER REDUCING GRADIENT FROM 3222.35 TO 3.22235 PRESSURE: 3973 -4394.88 -65.1739 -48.5942 -65.1739 -4403.99 -2.10119 -48.5942 -2.10119 -3924.67 GPRESSURE: 3973 -4391.52 -65.7704 -48.7251 -69.7578 -4397.92 -4.36931 -48.8212 -0.749455 -3918.65 ENERGY: 3973 2607.9184 3616.9508 5533.3860 9.2242 -91345.9354 2444.7517 0.0000 0.0000 0.0000 -77133.7044 0.0000 -77133.7044 -77133.7044 0.0000 -4241.1797 -4236.0292 329585.6008 -4241.1797 -4236.0292 PRESSURE: 3974 -4400.33 -64.7775 -48.364 -64.7775 -4410.5 -3.56439 -48.364 -3.56439 -3933.06 GPRESSURE: 3974 -4391.43 -65.6136 -49.5474 -69.3113 -4398.83 -5.87089 -49.9769 -3.55408 -3922.71 ENERGY: 3974 2610.0923 3617.9072 5533.3769 9.2333 -91350.5629 2446.0074 0.0000 0.0000 0.0000 -77133.9458 0.0000 -77133.9458 -77133.9458 0.0000 -4247.9625 -4237.6553 329585.6008 -4247.9625 -4237.6553 PRESSURE: 3975 -4413.3 -64.0056 -47.8849 -64.0056 -4425.42 -6.48481 -47.8849 -6.48481 -3951.77 GPRESSURE: 3975 -4391.55 -65.3144 -51.2111 -68.4406 -4400.67 -8.93833 -52.3055 -9.20784 -3931.16 ENERGY: 3975 2616.3427 3620.3411 5533.3753 9.2596 -91360.0377 2448.7767 0.0000 0.0000 0.0000 -77131.9424 0.0000 -77131.9424 -77131.9424 0.0000 -4263.4954 -4241.1256 329585.6008 -4263.4954 -4241.1256 LINE MINIMIZER BRACKET: DX 0.000489986 0.000979972 DU -0.241424 2.00343 DUDX -1480.22 273.154 3819.74 PRESSURE: 3976 -4399.32 -64.8343 -48.4073 -64.8343 -4409.26 -3.29913 -48.4073 -3.29913 -3931.48 GPRESSURE: 3976 -4391.45 -65.6289 -49.4031 -69.3764 -4398.63 -5.59697 -49.7726 -3.04824 -3921.94 ENERGY: 3976 2609.6582 3617.7239 5533.3781 9.2315 -91349.7162 2445.7775 0.0000 0.0000 0.0000 -77133.9470 0.0000 -77133.9470 -77133.9470 0.0000 -4246.6857 -4237.3410 329585.6008 -4246.6857 -4237.3410 LINE MINIMIZER BRACKET: DX 0.000402607 8.73787e-05 DU -0.24259 0.00116583 DUDX -1480.22 -40.3986 273.154 PRESSURE: 3977 -4399.68 -64.795 -48.3877 -64.795 -4409.72 -3.40127 -48.3877 -3.40127 -3932.07 GPRESSURE: 3977 -4391.42 -65.6039 -49.453 -69.3344 -4398.71 -5.70267 -49.8463 -3.24139 -3922.23 ENERGY: 3977 2609.8190 3617.7922 5533.3776 9.2321 -91350.0301 2445.8636 0.0000 0.0000 0.0000 -77133.9455 0.0000 -77133.9455 -77133.9455 0.0000 -4247.1583 -4237.4538 329585.6008 -4247.1583 -4237.4538 LINE MINIMIZER BRACKET: DX 0.000402607 3.28426e-05 DU -0.24259 0.00142997 DUDX -1480.22 -40.3986 77.4911 PRESSURE: 3978 -4399.4 -64.8282 -48.4011 -64.8282 -4409.37 -3.32142 -48.4011 -3.32142 -3931.62 GPRESSURE: 3978 -4391.44 -65.6259 -49.4133 -69.3698 -4398.65 -5.62004 -49.7888 -3.09186 -3922.01 ENERGY: 3978 2609.6967 3617.7403 5533.3780 9.2316 -91349.7903 2445.7982 0.0000 0.0000 0.0000 -77133.9456 0.0000 -77133.9456 -77133.9456 0.0000 -4246.7974 -4237.3664 329585.6008 -4246.7974 -4237.3664 LINE MINIMIZER BRACKET: DX 0.000402607 7.90335e-06 DU -0.24259 0.00141054 DUDX -1480.22 -40.3986 -12.0291 PRESSURE: 3979 -4399.32 -64.8343 -48.4073 -64.8343 -4409.26 -3.29912 -48.4073 -3.29912 -3931.48 GPRESSURE: 3979 -4391.45 -65.6289 -49.4031 -69.3764 -4398.63 -5.59696 -49.7726 -3.04824 -3921.94 ENERGY: 3979 2609.6582 3617.7239 5533.3781 9.2315 -91349.7162 2445.7775 0.0000 0.0000 0.0000 -77133.9470 0.0000 -77133.9470 -77133.9470 0.0000 -4246.6857 -4237.3410 329585.6008 -4246.6857 -4237.3410 LINE MINIMIZER REDUCING GRADIENT FROM 2894.2 TO 2.8942 PRESSURE: 3980 -4400.65 -66.7202 -49.2944 -66.7202 -4407.91 -3.84267 -49.2944 -3.84267 -3927.89 GPRESSURE: 3980 -4392.41 -66.7243 -49.7404 -70.6647 -4398.98 -5.05765 -50.073 -4.08289 -3920.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2609.7305 3618.1971 5533.3303 9.1979 -91352.3011 2446.7562 0.0000 0.0000 0.0000 -77135.0891 0.0000 -77135.0891 -77135.0891 0.0000 -4245.4855 -4237.1361 329585.6008 -4245.4855 -4237.1361 PRESSURE: 3981 -4402.6 -68.5821 -50.1998 -68.5821 -4407.1 -4.31625 -50.1998 -4.31625 -3924.68 GPRESSURE: 3981 -4393.45 -67.7958 -50.0967 -71.9343 -4399.31 -4.45869 -50.394 -5.05585 -3918.01 ENERGY: 3981 2610.2858 3618.8336 5533.2929 9.1793 -91354.8828 2447.8044 0.0000 0.0000 0.0000 -77135.4868 0.0000 -77135.4868 -77135.4868 0.0000 -4244.7919 -4236.9224 329585.6008 -4244.7919 -4236.9224 PRESSURE: 3982 -4408.56 -72.4197 -52.1495 -72.4197 -4406.98 -5.30596 -52.1495 -5.30596 -3920.04 GPRESSURE: 3982 -4396.04 -70.0753 -50.9519 -74.6145 -4399.81 -3.33158 -51.1788 -7.06438 -3914.34 ENERGY: 3982 2612.8452 3620.5972 5533.2497 9.1871 -91360.2789 2450.1258 0.0000 0.0000 0.0000 -77134.2740 0.0000 -77134.2740 -77134.2740 0.0000 -4245.1915 -4236.7329 329585.6008 -4245.1915 -4236.7329 LINE MINIMIZER BRACKET: DX 0.000513347 0.00102669 DU -0.397683 1.21274 DUDX -1517.23 -134.362 2655.41 PRESSURE: 3983 -4403.08 -68.9468 -50.4024 -68.9468 -4407 -4.39378 -50.4024 -4.39378 -3924.13 GPRESSURE: 3983 -4393.69 -68.0007 -50.1887 -72.1819 -4399.37 -4.32176 -50.4791 -5.23321 -3917.64 ENERGY: 3983 2610.4548 3618.9805 5533.2867 9.1774 -91355.4186 2448.0227 0.0000 0.0000 0.0000 -77135.4965 0.0000 -77135.4965 -77135.4965 0.0000 -4244.7369 -4236.9011 329585.6008 -4244.7369 -4236.9011 LINE MINIMIZER BRACKET: DX 0.000102669 0.000924024 DU -0.00969785 1.22244 DUDX -134.362 143.131 2655.41 PRESSURE: 3984 -4402.92 -68.8467 -50.3418 -68.8467 -4407.02 -4.36781 -50.3418 -4.36781 -3924.3 GPRESSURE: 3984 -4393.61 -67.9487 -50.1618 -72.1167 -4399.35 -4.36012 -50.4536 -5.17829 -3917.76 ENERGY: 3984 2610.4019 3618.9356 5533.2885 9.1779 -91355.2540 2447.9567 0.0000 0.0000 0.0000 -77135.4935 0.0000 -77135.4935 -77135.4935 0.0000 -4244.7476 -4236.9037 329585.6008 -4244.7476 -4236.9037 LINE MINIMIZER BRACKET: DX 3.09257e-05 0.000924024 DU -0.00295633 1.22244 DUDX 59.582 143.131 2655.41 PRESSURE: 3985 -4403.08 -68.9468 -50.4024 -68.9468 -4407 -4.39378 -50.4024 -4.39378 -3924.13 GPRESSURE: 3985 -4393.69 -68.0007 -50.1887 -72.1819 -4399.37 -4.32176 -50.4791 -5.23321 -3917.64 ENERGY: 3985 2610.4548 3618.9805 5533.2867 9.1774 -91355.4186 2448.0227 0.0000 0.0000 0.0000 -77135.4965 0.0000 -77135.4965 -77135.4965 0.0000 -4244.7369 -4236.9011 329585.6008 -4244.7369 -4236.9011 LINE MINIMIZER REDUCING GRADIENT FROM 2984.45 TO 2.98445 PRESSURE: 3986 -4396.24 -68.5708 -51.1747 -68.5708 -4398.49 -3.41537 -51.1747 -3.41537 -3915.26 GPRESSURE: 3986 -4392.65 -67.4113 -50.4184 -71.8623 -4397.52 -1.94809 -50.3606 -4.20868 -3914.53 ENERGY: 3986 2608.1330 3619.1524 5533.2494 9.1723 -91355.1631 2448.8208 0.0000 0.0000 0.0000 -77136.6353 0.0000 -77136.6353 -77136.6353 0.0000 -4236.6617 -4234.9016 329585.6008 -4236.6617 -4234.9016 PRESSURE: 3987 -4389.95 -68.191 -51.9337 -68.191 -4390.57 -2.40894 -51.9337 -2.40894 -3906.9 GPRESSURE: 3987 -4391.59 -66.8291 -50.6482 -71.5466 -4395.66 0.432848 -50.2394 -3.1694 -3911.44 ENERGY: 3987 2606.2958 3619.4923 5533.2232 9.1834 -91354.9105 2449.6903 0.0000 0.0000 0.0000 -77137.0254 0.0000 -77137.0254 -77137.0254 0.0000 -4229.1409 -4232.8995 329585.6008 -4229.1409 -4232.8995 PRESSURE: 3988 -4379.02 -67.3362 -53.3285 -67.3362 -4376.57 -0.373536 -53.3285 -0.373536 -3891.87 GPRESSURE: 3988 -4389.47 -65.565 -51.0037 -70.8304 -4391.95 5.15972 -49.9128 -1.10851 -3905.43 ENERGY: 3988 2604.0797 3620.6766 5533.2036 9.2543 -91354.4752 2451.6597 0.0000 0.0000 0.0000 -77135.6012 0.0000 -77135.6012 -77135.6012 0.0000 -4215.8194 -4228.9508 329585.6008 -4215.8194 -4228.9508 LINE MINIMIZER BRACKET: DX 0.000485736 0.000971472 DU -0.39016 1.42418 DUDX -1515.06 -37.7155 2949.44 PRESSURE: 3989 -4388.75 -68.0787 -52.0784 -68.0787 -4389.08 -2.2179 -52.0784 -2.2179 -3905.31 GPRESSURE: 3989 -4391.38 -66.6746 -50.6872 -71.4475 -4395.3 0.896944 -50.211 -2.97154 -3910.84 ENERGY: 3989 2605.9866 3619.5805 5533.2192 9.1876 -91354.8677 2449.8731 0.0000 0.0000 0.0000 -77137.0206 0.0000 -77137.0206 -77137.0206 0.0000 -4227.7117 -4232.5086 329585.6008 -4227.7117 -4232.5086 LINE MINIMIZER BRACKET: DX 0.000485736 9.71472e-05 DU -0.39016 0.00477822 DUDX -1515.06 -37.7155 258.961 PRESSURE: 3990 -4389.7 -68.1687 -51.9665 -68.1687 -4390.25 -2.36452 -51.9665 -2.36452 -3906.55 GPRESSURE: 3990 -4391.56 -66.7975 -50.6576 -71.5269 -4395.59 0.536643 -50.2345 -3.12389 -3911.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2606.2271 3619.5109 5533.2223 9.1843 -91354.9067 2449.7297 0.0000 0.0000 0.0000 -77137.0325 0.0000 -77137.0325 -77137.0325 0.0000 -4228.8355 -4232.8209 329585.6008 -4228.8355 -4232.8209 LINE MINIMIZER BRACKET: DX 2.10812e-05 7.6066e-05 DU -0.00707377 0.011852 DUDX -37.7155 26.6015 258.961 PRESSURE: 3991 -4389.72 -68.1706 -51.9609 -68.1706 -4390.28 -2.36985 -51.9609 -2.36985 -3906.59 GPRESSURE: 3991 -4391.56 -66.8002 -50.6544 -71.5286 -4395.6 0.525632 -50.2325 -3.12913 -3911.32 ENERGY: 3991 2606.2339 3619.5090 5533.2224 9.1842 -91354.9048 2449.7257 0.0000 0.0000 0.0000 -77137.0295 0.0000 -77137.0295 -77137.0295 0.0000 -4228.8632 -4232.8260 329585.6008 -4228.8632 -4232.8260 LINE MINIMIZER BRACKET: DX 2.10812e-06 7.6066e-05 DU -0.00297945 0.011852 DUDX 20.1802 26.6015 258.961 PRESSURE: 3992 -4389.7 -68.1687 -51.9665 -68.1687 -4390.25 -2.36452 -51.9665 -2.36452 -3906.55 GPRESSURE: 3992 -4391.56 -66.7976 -50.6576 -71.5269 -4395.59 0.536641 -50.2345 -3.12389 -3911.31 ENERGY: 3992 2606.2271 3619.5109 5533.2223 9.1843 -91354.9067 2449.7297 0.0000 0.0000 0.0000 -77137.0325 0.0000 -77137.0325 -77137.0325 0.0000 -4228.8355 -4232.8209 329585.6008 -4228.8355 -4232.8209 LINE MINIMIZER REDUCING GRADIENT FROM 3015.81 TO 3.01581 PRESSURE: 3993 -4383.41 -67.8221 -51.7463 -67.8221 -4384.16 -2.79493 -51.7463 -2.79493 -3906.56 GPRESSURE: 3993 -4388.96 -66.6345 -51.2124 -71.1474 -4391.53 0.0252729 -50.2827 -4.44342 -3912.8 ENERGY: 3993 2604.8239 3619.5342 5533.2136 9.1783 -91355.4481 2450.6009 0.0000 0.0000 0.0000 -77138.0972 0.0000 -77138.0972 -77138.0972 0.0000 -4224.7110 -4231.0995 329585.6008 -4224.7110 -4231.0995 PRESSURE: 3994 -4377.81 -67.5208 -51.5377 -67.5208 -4378.66 -3.20482 -51.5377 -3.20482 -3907.08 GPRESSURE: 3994 -4386.5 -66.5291 -51.7871 -70.821 -4387.48 -0.481806 -50.3544 -5.75916 -3914.32 ENERGY: 3994 2603.9989 3619.7248 5533.2137 9.1790 -91356.0257 2451.5355 0.0000 0.0000 0.0000 -77138.3737 0.0000 -77138.3737 -77138.3737 0.0000 -4221.1820 -4229.4326 329585.6008 -4221.1820 -4229.4326 PRESSURE: 3995 -4368.49 -66.9959 -51.1542 -66.9959 -4369.48 -3.88073 -51.1542 -3.88073 -3909.91 GPRESSURE: 3995 -4381.82 -66.4065 -52.994 -70.2686 -4379.42 -1.39588 -50.5583 -8.27952 -3917.69 ENERGY: 3995 2604.0893 3620.6085 5533.2400 9.2008 -91357.3439 2453.6067 0.0000 0.0000 0.0000 -77136.5985 0.0000 -77136.5985 -77136.5985 0.0000 -4215.9618 -4226.3079 329585.6008 -4215.9618 -4226.3079 LINE MINIMIZER BRACKET: DX 0.000490827 0.000981654 DU -0.276536 1.77516 DUDX -1410.32 202.502 3456.36 PRESSURE: 3996 -4378.51 -67.5729 -51.5512 -67.5729 -4379.36 -3.15162 -51.5512 -3.15162 -3906.98 GPRESSURE: 3996 -4386.81 -66.5566 -51.6968 -70.8738 -4388.02 -0.414616 -50.3305 -5.58529 -3914.11 ENERGY: 3996 2604.0747 3619.6900 5533.2132 9.1785 -91355.9461 2451.4083 0.0000 0.0000 0.0000 -77138.3814 0.0000 -77138.3814 -77138.3814 0.0000 -4221.6132 -4229.6484 329585.6008 -4221.6132 -4229.6484 LINE MINIMIZER BRACKET: DX 0.000425941 6.48857e-05 DU -0.284219 0.00768309 DUDX -1410.32 -11.0664 202.502 PRESSURE: 3997 -4378.43 -67.5659 -51.5479 -67.5659 -4379.28 -3.15661 -51.5479 -3.15661 -3906.98 GPRESSURE: 3997 -4386.78 -66.5522 -51.7035 -70.8669 -4387.96 -0.420809 -50.3312 -5.60239 -3914.13 ENERGY: 3997 2604.0667 3619.6934 5533.2132 9.1786 -91355.9508 2451.4209 0.0000 0.0000 0.0000 -77138.3780 0.0000 -77138.3780 -77138.3780 0.0000 -4221.5658 -4229.6230 329585.6008 -4221.5658 -4229.6230 LINE MINIMIZER BRACKET: DX 0.000425941 6.48857e-06 DU -0.284219 0.00337356 DUDX -1410.32 -11.0664 10.2774 PRESSURE: 3998 -4378.51 -67.5712 -51.5503 -67.5712 -4379.35 -3.15233 -51.5503 -3.15233 -3906.98 GPRESSURE: 3998 -4386.81 -66.5549 -51.697 -70.8722 -4388.02 -0.415438 -50.33 -5.58725 -3914.11 ENERGY: 3998 2604.0739 3619.6904 5533.2132 9.1785 -91355.9482 2451.4095 0.0000 0.0000 0.0000 -77138.3827 0.0000 -77138.3827 -77138.3827 0.0000 -4221.6103 -4229.6477 329585.6008 -4221.6103 -4229.6477 LINE MINIMIZER BRACKET: DX 6.48857e-07 5.83972e-06 DU -0.00127182 0.00464539 DUDX -11.0664 -8.93345 10.2774 PRESSURE: 3999 -4378.5 -67.5709 -51.5501 -67.5709 -4379.34 -3.15297 -51.5501 -3.15297 -3906.98 GPRESSURE: 3999 -4386.81 -66.5548 -51.6977 -70.8719 -4388.01 -0.416198 -50.3302 -5.58896 -3914.11 ENERGY: 3999 2604.0732 3619.6907 5533.2132 9.1785 -91355.9490 2451.4107 0.0000 0.0000 0.0000 -77138.3828 0.0000 -77138.3828 -77138.3828 0.0000 -4221.6066 -4229.6460 329585.6008 -4221.6066 -4229.6460 LINE MINIMIZER BRACKET: DX 5.83972e-07 5.25574e-06 DU -0.0001122 0.00475759 DUDX -8.93345 -7.01117 10.2774 PRESSURE: 4000 -4378.5 -67.5709 -51.5501 -67.5709 -4379.34 -3.15297 -51.5501 -3.15297 -3906.98 GPRESSURE: 4000 -4386.81 -66.5548 -51.6977 -70.8719 -4388.01 -0.41619 -50.3302 -5.58896 -3914.11 TIMING: 4000 CPU: 577.094, 0.141067/step Wall: 577.094, 0.141067/step, 0 hours remaining, 2578.386719 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 2604.0732 3619.6907 5533.2132 9.1785 -91355.9490 2451.4107 0.0000 0.0000 0.0000 -77138.3828 0.0000 -77138.3828 -77138.3828 0.0000 -4221.6066 -4229.6460 329585.6008 -4221.6066 -4229.6460 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: 601.787842 CPUTime: 601.787842 Memory: 2569.949219 MB Program finished.