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 1 Labtop.local tom Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00227094 s Info: 2399.62 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/scramblase/TM19_popc128 TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: langevinTemp (Langevin) Warning: langevinDamping (Langevin) Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: StrainRate (LangevinPiston) Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 4000 Info: STEPS PER CYCLE 4 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 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 1394458651 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB system.pdb Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.54418 Info: TIME FOR READING PDB FILE: 0.083842 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71206 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 = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 0.951183 g/cm^3 Info: ATOM DENSITY = 0.0980049 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 23.708 s, 2469.55 MB of memory in use Info: Startup phase 0 took 0.211248 s, 2469.55 MB of memory in use Info: Startup phase 1 took 0.0770371 s, 2474.54 MB of memory in use Info: Startup phase 2 took 0.0760679 s, 2474.54 MB of memory in use Info: Startup phase 3 took 0.00354314 s, 2474.54 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 0.337725 s, 2477.96 MB of memory in use Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 5 took 0.00473213 s, 2479.4 MB of memory in use Info: Startup phase 6 took 0.00313091 s, 2479.4 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0895751 s, 2479.4 MB of memory in use Info: CREATING 690 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: Startup phase 8 took 0.415069 s, 2479.76 MB of memory in use Info: Startup phase 9 took 0.00351906 s, 2479.76 MB of memory in use Info: Startup phase 10 took 0.004673 s, 2484.39 MB of memory in use Info: Finished startup at 24.9343 s, 2484.39 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 -8.26942e+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 20.8753 9458.6318 6824.6536 70.2303 -64010.2847 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 280 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 6.08324e+08 -2.03152e+08 -2.01358e+08 -2.03152e+08 6.53291e+08 -2.63323e+08 -2.01358e+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 -2.01359e+08 -2.63321e+08 4.43528e+08 ENERGY: 1 317.4538 9586.8814 6829.4349 74.4974 -63995.9566 673820521.7368 0.0000 0.0000 0.0000 673773334.0477 0.0000 673773334.0477 673773334.0477 0.0000 568383080.9729 568380488.0000 329585.6008 568383080.9729 568380488.0000 MINIMIZER SLOWLY MOVING 211 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 5.12788e+07 4.89056e+06 2.04438e+06 4.89056e+06 4.5201e+07 -6.12641e+06 2.04438e+06 -6.12641e+06 2.6152e+07 GPRESSURE: 2 5.12761e+07 4.88993e+06 2.04447e+06 4.88988e+06 4.5202e+07 -6.12881e+06 2.04238e+06 -6.12569e+06 2.61464e+07 ENERGY: 2 994.6172 9879.4032 6839.0339 79.1641 -63981.6647 48440381.6144 0.0000 0.0000 0.0000 48394192.1682 0.0000 48394192.1682 48394192.1682 0.0000 40877247.1035 40874823.3265 329585.6008 40877247.1035 40874823.3265 MINIMIZER SLOWLY MOVING 151 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.80586e+07 2.06746e+07 1.0922e+06 2.06746e+07 2.16068e+07 -261487 1.0922e+06 -261487 2.589e+06 GPRESSURE: 3 2.80553e+07 2.0673e+07 1.09242e+06 2.0673e+07 2.16084e+07 -264055 1.09054e+06 -261315 2.58427e+06 ENERGY: 3 1781.2155 10227.0630 6847.8837 81.4931 -63975.5790 20630984.2072 0.0000 0.0000 0.0000 20585946.2834 0.0000 20585946.2834 20585946.2834 0.0000 17418144.7892 17415980.6369 329585.6008 17418144.7892 17415980.6369 LDB: ============= START OF LOAD BALANCING ============== 26.9549 LDB: ============== END OF LOAD BALANCING =============== 27.0221 LDB: =============== DONE WITH MIGRATION ================ 27.0223 MINIMIZER SLOWLY MOVING 117 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 1.0458e+07 4.58766e+06 -2.11593e+06 4.58766e+06 2.71461e+06 -1.09078e+06 -2.11593e+06 -1.09078e+06 952853 GPRESSURE: 4 1.04545e+07 4.58463e+06 -2.11602e+06 4.58453e+06 2.71626e+06 -1.09245e+06 -2.11775e+06 -1.09046e+06 948473 ENERGY: 4 2620.1085 10582.8521 6856.0532 84.8177 -63974.5379 5564617.9958 0.0000 0.0000 0.0000 5520787.2894 0.0000 5520787.2894 5520787.2894 0.0000 4708484.8824 4706417.4004 329585.6008 4708484.8824 4706417.4004 MINIMIZER SLOWLY MOVING 88 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.42255e+06 231002 -509525 231002 211904 -88221.3 -509525 -88221.3 326619 GPRESSURE: 5 1.41856e+06 227263 -509555 228944 213529 -89487.8 -511771 -87943 322627 ENERGY: 5 3319.2111 10916.8954 6860.9408 86.4041 -63975.6914 758249.4815 0.0000 0.0000 0.0000 715457.2415 0.0000 715457.2415 715457.2415 0.0000 653690.8686 651571.9558 329585.6008 653690.8686 651571.9558 MINIMIZER SLOWLY MOVING 64 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 220941 -10891.2 -95922.5 -10891.2 74890.4 8998.07 -95922.5 8998.07 116530 GPRESSURE: 6 217197 -14220.4 -96148.7 -12617 76099.6 8131.58 -97897.8 9558.47 112927 ENERGY: 6 3929.9487 11231.5844 6866.2205 89.1566 -63977.2941 146641.1014 0.0000 0.0000 0.0000 104780.7174 0.0000 104780.7174 104780.7174 0.0000 137453.7189 135408.1103 329585.6008 137453.7189 135408.1103 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 71067.4 -8280.98 -21856.2 -8280.98 52580.5 7212.73 -21856.2 7212.73 62075 GPRESSURE: 7 67044.2 -10494.4 -21722.8 -10351.1 52688.3 6290.47 -22794.3 7581.28 58481 ENERGY: 7 4406.5807 11476.1227 6874.1154 95.1170 -63978.6896 57298.5823 0.0000 0.0000 0.0000 16171.8285 0.0000 16171.8285 16171.8285 0.0000 61907.6226 59404.5083 329585.6008 61907.6226 59404.5083 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 45169.3 -3860.01 -5615.64 -3860.01 46419.3 3341 -5615.64 3341 45568.2 GPRESSURE: 8 41574.9 -6765.02 -5911.7 -5504.79 46135.7 2325.55 -6107.17 3385.86 41763.6 ENERGY: 8 4699.5678 11590.8482 6876.1842 97.9470 -63979.3095 38209.4073 0.0000 0.0000 0.0000 -2505.3550 0.0000 -2505.3550 -2505.3550 0.0000 45718.9432 43158.0733 329585.6008 45718.9432 43158.0733 MINIMIZER SLOWLY MOVING 14 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 39766.1 -2024.45 -1278.26 -2024.45 43919.4 1964.04 -1278.26 1964.04 39857.1 GPRESSURE: 9 36202.7 -4387.89 -1095.01 -3537.22 43537.1 1020.02 -1954.64 1858.27 35679.9 ENERGY: 9 4904.2043 11680.7632 6877.2993 100.6026 -63979.7818 32901.8110 0.0000 0.0000 0.0000 -7515.1014 0.0000 -7515.1014 -7515.1014 0.0000 41180.8980 38473.2443 329585.6008 41180.8980 38473.2443 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 38823.7 -1532.11 -502.255 -1532.11 43370.8 1771.71 -502.255 1771.71 38805.8 GPRESSURE: 10 34888.1 -3838.48 -117.042 -2618.96 42915.9 657.187 -1113.69 1726.78 34575 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 4953.4508 11689.3542 6878.0070 103.4283 -63980.3566 31909.0965 0.0000 0.0000 0.0000 -8447.0199 0.0000 -8447.0199 -8447.0199 0.0000 40333.4372 37459.6503 329585.6008 40333.4372 37459.6503 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.1815e+08 TO 418150 PRESSURE: 11 38491.6 -1526.91 -500.435 -1526.91 42970 1766.07 -500.435 1766.07 38440.8 GPRESSURE: 11 34444.9 -3793.59 -134.765 -2600.35 42327.8 677.189 -1118.36 1741.38 34105.3 ENERGY: 11 4960.3779 11688.2680 6878.0412 103.4543 -63987.9306 31495.3529 0.0000 0.0000 0.0000 -8862.4363 0.0000 -8862.4363 -8862.4363 0.0000 39967.4629 36959.3329 329585.6008 39967.4629 36959.3329 PRESSURE: 12 38165 -1521.71 -498.454 -1521.71 42576.9 1760.76 -498.454 1760.76 38082.7 GPRESSURE: 12 34010.5 -3749.62 -151.38 -2582.24 41752.7 696.818 -1122.2 1755.46 33646 ENERGY: 12 4967.3868 11687.2226 6878.0773 103.4809 -63995.5072 31089.5135 0.0000 0.0000 0.0000 -9269.8260 0.0000 -9269.8260 -9269.8260 0.0000 39608.1846 36469.7214 329585.6008 39608.1846 36469.7214 PRESSURE: 13 37528.1 -1511.36 -494.099 -1511.36 41812.4 1750.87 -494.099 1750.87 37386.3 GPRESSURE: 13 33166.7 -3664.3 -181.562 -2547.43 40640.1 734.736 -1127.61 1781.9 32757.1 ENERGY: 13 4981.6493 11685.2541 6878.1550 103.5364 -64010.6589 30300.7457 0.0000 0.0000 0.0000 -10061.3183 0.0000 -10061.3183 -10061.3183 0.0000 38908.9553 35521.2929 329585.6008 38908.9553 35521.2929 PRESSURE: 14 36315.5 -1490.72 -483.911 -1490.72 40366 1733.9 -483.911 1733.9 36068.7 GPRESSURE: 14 31573.4 -3503.42 -230.88 -2482.85 38554.9 805.829 -1130.36 1828.69 31090.9 ENERGY: 14 5011.1499 11681.8072 6878.3325 103.6559 -64041.0066 28809.6024 0.0000 0.0000 0.0000 -11556.4588 0.0000 -11556.4588 -11556.4588 0.0000 37583.3666 33739.7192 329585.6008 37583.3666 33739.7192 PRESSURE: 15 34110 -1449.9 -459.171 -1449.9 37766.1 1708.14 -459.171 1708.14 33701.1 GPRESSURE: 15 28720.8 -3216 -294.129 -2370.1 34875.7 930.014 -1111.25 1900.52 28151 ENERGY: 15 5074.0252 11676.8775 6878.7772 103.9290 -64101.7028 26135.5117 0.0000 0.0000 0.0000 -14232.5822 0.0000 -14232.5822 -14232.5822 0.0000 35192.4014 30582.4982 329585.6008 35192.4014 30582.4982 PRESSURE: 16 30415.5 -1370.91 -401.168 -1370.91 33504 1673.57 -401.168 1673.57 29826.4 GPRESSURE: 16 24081.1 -2749.83 -329.109 -2189.3 29048.6 1116.2 -1017.36 1976 23502.7 ENERGY: 16 5215.0489 11674.9102 6880.0373 104.6124 -64223.2022 21780.8735 0.0000 0.0000 0.0000 -18567.7200 0.0000 -18567.7200 -18567.7200 0.0000 31248.6469 25544.1307 329585.6008 31248.6469 25544.1307 PRESSURE: 17 25014.9 -1229.01 -289.413 -1229.01 27489.2 1613.3 -289.413 1613.3 24394.4 GPRESSURE: 17 17659.3 -2107.31 -247.867 -1921.66 21323.8 1308.22 -782.21 1960 17389.9 ENERGY: 17 5556.3837 11702.8138 6884.1494 106.5302 -64466.5762 15768.0883 0.0000 0.0000 0.0000 -24448.6107 0.0000 -24448.6107 -24448.6107 0.0000 25632.8137 18790.9836 329585.6008 25632.8137 18790.9836 PRESSURE: 18 18529.8 -1020.28 -161.425 -1020.28 20568.8 1441.35 -161.425 1441.35 18272.8 GPRESSURE: 18 10736.3 -1423.1 -31.115 -1553.35 13436.6 1340.19 -488.264 1689.84 11315.2 ENERGY: 18 6461.4861 11888.0222 6900.0793 112.5721 -64955.2808 9376.8530 0.0000 0.0000 0.0000 -30216.2681 0.0000 -30216.2681 -30216.2681 0.0000 19123.8030 11829.3525 329585.6008 19123.8030 11829.3525 PRESSURE: 19 12280.2 -847.108 -158.539 -847.108 14012.8 1076.88 -158.539 1076.88 12729.3 GPRESSURE: 19 5616.14 -960.344 187.033 -1217.46 7908.15 1183.39 -449.947 1153.1 7362.37 ENERGY: 19 9035.2017 12788.7362 6950.3348 133.1998 -65940.9623 5002.2951 0.0000 0.0000 0.0000 -32031.1947 0.0000 -32031.1947 -32031.1947 0.0000 13007.4461 6962.2216 329585.6008 13007.4461 6962.2216 LDB: ============= START OF LOAD BALANCING ============== 33.9299 LDB: ============== END OF LOAD BALANCING =============== 33.93 LDB: =============== DONE WITH MIGRATION ================ 33.9511 PRESSURE: 20 10151.1 -713.155 -1086.92 -713.155 10947.3 747.874 -1086.92 747.874 13346.2 GPRESSURE: 20 5991.43 413.592 2060.18 -2911.33 12284.8 1405.16 -3365.13 -630.862 12686.1 Info: Initial time: 1 CPUs 0.433892 s/step 5.0219 days/ns 2544.92 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 15416.3331 16753.7743 7077.3113 204.4188 -67941.4190 9955.3180 0.0000 0.0000 0.0000 -18534.2636 0.0000 -18534.2636 -18534.2636 0.0000 11481.5394 10320.7848 329585.6008 11481.5394 10320.7848 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1814.93 13496.9 DUDX -5.2233e+07 1.21085e+07 1.21266e+08 PRESSURE: 21 13310.5 -864.446 -142.024 -864.446 15110.6 1153.02 -142.024 1153.02 13631.7 GPRESSURE: 21 6290.08 -1014.55 148.912 -1252.38 8607.15 1210.15 -422.975 1261.57 7827.51 ENERGY: 21 8364.1151 12517.8408 6947.1625 127.4823 -65713.0221 5507.0675 0.0000 0.0000 0.0000 -32249.3540 0.0000 -32249.3540 -32249.3540 0.0000 14017.6242 7574.9134 329585.6008 14017.6242 7574.9134 LINE MINIMIZER BRACKET: DX 9.85205e-05 2.94795e-05 DU -2033.09 218.159 DUDX -5.2233e+07 2.53304e+06 1.21085e+07 PRESSURE: 22 13695.8 -871.844 -138.035 -871.844 15516.3 1179.29 -138.035 1179.29 13968.6 GPRESSURE: 22 6564.39 -1035.97 135.33 -1269.28 8896 1220.36 -417.885 1299.24 8024.53 ENERGY: 22 8149.3178 12435.8817 6943.6001 125.6965 -65636.9398 5725.3671 0.0000 0.0000 0.0000 -32257.0766 0.0000 -32257.0766 -32257.0766 0.0000 14393.5667 7828.3055 329585.6008 14393.5667 7828.3055 LINE MINIMIZER BRACKET: DX 8.86685e-05 9.85205e-06 DU -2040.81 7.72264 DUDX -5.2233e+07 -1.00386e+06 2.53304e+06 PRESSURE: 23 13585.4 -869.611 -139.055 -869.611 15400.2 1171.85 -139.055 1171.85 13872 GPRESSURE: 23 6484.65 -1029.65 139.175 -1264.22 8811.86 1217.39 -419.11 1288.57 7966.87 ENERGY: 23 8209.1234 12458.4658 6944.7418 126.1914 -65658.2891 5661.3275 0.0000 0.0000 0.0000 -32258.4391 0.0000 -32258.4391 -32258.4391 0.0000 14285.8803 7754.4606 329585.6008 14285.8803 7754.4606 LDB: ============= START OF LOAD BALANCING ============== 35.6495 LDB: ============== END OF LOAD BALANCING =============== 35.6495 LDB: =============== DONE WITH MIGRATION ================ 35.6496 LINE MINIMIZER BRACKET: DX 2.76612e-06 7.08594e-06 DU -1.36244 9.08508 DUDX -1.00386e+06 16562.5 2.53304e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.92881e+07 TO 39288.1 PRESSURE: 24 13523.6 -873.556 -138.781 -873.556 15307 1164.72 -138.781 1164.72 13796.9 GPRESSURE: 24 6465.99 -1031.68 136.874 -1258.9 8742.03 1200.62 -405.954 1270.11 7932.19 ENERGY: 24 8153.6968 12427.9770 6943.7336 125.6973 -65678.7300 5617.4686 0.0000 0.0000 0.0000 -32410.1565 0.0000 -32410.1565 -32410.1565 0.0000 14209.1479 7713.4073 329585.6008 14209.1479 7713.4073 PRESSURE: 25 13462.5 -876.77 -138.515 -876.77 15215.9 1158.18 -138.515 1158.18 13723 GPRESSURE: 25 6448.01 -1032.75 134.844 -1253.24 8675.69 1185.18 -393.436 1253.1 7898.99 ENERGY: 25 8098.6816 12397.6585 6942.5496 125.2059 -65699.1706 5575.3843 0.0000 0.0000 0.0000 -32559.6908 0.0000 -32559.6908 -32559.6908 0.0000 14133.8147 7674.2299 329585.6008 14133.8147 7674.2299 PRESSURE: 26 13342.2 -881.337 -138.059 -881.337 15040 1146.78 -138.059 1146.78 13578.9 GPRESSURE: 26 6413.82 -1032.51 131.499 -1241.1 8552.59 1157.99 -370.195 1223.08 7836.77 ENERGY: 26 7989.8892 12337.5395 6939.7504 124.2310 -65740.0479 5496.1693 0.0000 0.0000 0.0000 -32852.4684 0.0000 -32852.4684 -32852.4684 0.0000 13987.0436 7601.0616 329585.6008 13987.0436 7601.0616 PRESSURE: 27 13108.5 -884.238 -137.318 -884.238 14709.4 1129.82 -137.318 1129.82 13303.5 GPRESSURE: 27 6351.59 -1024.25 127.416 -1213.78 8339.28 1116.28 -329.7 1176.68 7727.21 ENERGY: 27 7777.2814 12219.4293 6933.1460 122.3139 -65821.8497 5355.3288 0.0000 0.0000 0.0000 -33414.3502 0.0000 -33414.3502 -33414.3502 0.0000 13707.1263 7472.6927 329585.6008 13707.1263 7472.6927 PRESSURE: 28 12662 -870.921 -136.001 -870.921 14115.2 1113.28 -136.001 1113.28 12794.2 GPRESSURE: 28 6247.36 -984.967 126.732 -1148.55 8013.01 1070.17 -266.785 1123.7 7556.61 ENERGY: 28 7372.1690 11992.1198 6919.8463 118.6161 -65985.4934 5130.4308 0.0000 0.0000 0.0000 -34452.3113 0.0000 -34452.3113 -34452.3113 0.0000 13190.4433 7272.3251 329585.6008 13190.4433 7272.3251 PRESSURE: 29 11831 -794.921 -131.004 -794.921 13098.8 1119.88 -131.004 1119.88 11890.9 GPRESSURE: 29 6104.58 -850.326 143.705 -990.559 7612.26 1065.63 -187.012 1110.17 7354.21 ENERGY: 29 6643.8518 11574.9124 6899.8512 111.8065 -66313.4854 4842.4178 0.0000 0.0000 0.0000 -36240.6456 0.0000 -36240.6456 -36240.6456 0.0000 12273.5690 7023.6826 329585.6008 12273.5690 7023.6826 PRESSURE: 30 10351.9 -527.206 -90.7971 -527.206 11471.6 1229.38 -90.7971 1229.38 10393.6 GPRESSURE: 30 6015.77 -438.896 267.113 -615.197 7400.34 1277.13 -108.131 1295.7 7354.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 5525.6393 10892.2484 6874.3109 100.8973 -66971.3321 4716.7490 0.0000 0.0000 0.0000 -38861.4872 0.0000 -38861.4872 -38861.4872 0.0000 10739.0534 6923.5099 329585.6008 10739.0534 6923.5099 PRESSURE: 31 8600.69 1083.1 427.438 1083.1 10506.1 2266.25 427.438 2266.25 9145.13 GPRESSURE: 31 6705.09 2121.35 2480.85 467.721 10494.5 4537.99 -209.999 3261.97 10322.5 ENERGY: 31 4714.0489 10105.4934 6843.4620 94.2770 -68295.2418 6928.0473 0.0000 0.0000 0.0000 -39609.9132 0.0000 -39609.9132 -39609.9132 0.0000 9417.2976 9174.0132 329585.6008 9417.2976 9174.0132 PRESSURE: 32 58178.4 -32182.1 -80287.9 -32182.1 650409 347958 -80287.9 347958 294582 GPRESSURE: 32 94492.8 -17802 -56852.4 -37362.9 689672 427427 -126138 340442 306662 ENERGY: 32 9238.2285 10507.1462 6848.5621 432.9247 -70973.2553 401250.0963 0.0000 0.0000 0.0000 357303.7025 0.0000 357303.7025 357303.7025 0.0000 334389.9697 363609.1139 329585.6008 334389.9697 363609.1139 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -748.426 396914 DUDX -1.56855e+07 1.60852e+07 4.35022e+08 PRESSURE: 33 9003.9 54.7853 80.3428 54.7853 10280.3 1580.1 80.3428 1580.1 9235.32 GPRESSURE: 33 6229.83 461.483 855.328 -60.7989 8185.01 2163.87 -74.8554 1960.69 8222.65 ENERGY: 33 4819.2534 10348.0888 6854.1710 93.9761 -67733.7730 5371.3286 0.0000 0.0000 0.0000 -40246.9552 0.0000 -40246.9552 -40246.9552 0.0000 9506.5207 7545.8304 329585.6008 9506.5207 7545.8304 LINE MINIMIZER BRACKET: DX 0.000147686 0.000108314 DU -1385.47 637.042 DUDX -1.56855e+07 -2.10206e+06 1.60852e+07 PRESSURE: 34 8908.98 143.874 109.878 143.874 10229.3 1638.05 109.878 1638.05 9173.39 GPRESSURE: 34 6273.98 602.513 974.28 3.27347 8359.82 2335.81 -78.6466 2071.79 8392.95 ENERGY: 34 4785.1440 10308.7899 6852.5614 93.7102 -67807.6111 5502.7415 0.0000 0.0000 0.0000 -40264.6641 0.0000 -40264.6641 -40264.6641 0.0000 9437.2289 7675.5819 329585.6008 9437.2289 7675.5819 LINE MINIMIZER BRACKET: DX 1.42595e-05 9.40541e-05 DU -17.7089 654.751 DUDX -2.10206e+06 -356644 1.60852e+07 PRESSURE: 35 8851.65 208.026 131.282 208.026 10205.3 1680.06 131.282 1680.06 9139.25 GPRESSURE: 35 6305.96 704.481 1063.39 46.7288 8490.27 2464.42 -82.5682 2152.24 8518.14 ENERGY: 35 4765.9835 10284.1089 6851.5310 93.5803 -67856.3063 5598.8022 0.0000 0.0000 0.0000 -40262.3005 0.0000 -40262.3005 -40262.3005 0.0000 9398.7252 7771.4552 329585.6008 9398.7252 7771.4552 LINE MINIMIZER BRACKET: DX 1.42595e-05 9.40541e-06 DU -17.7089 2.36359 DUDX -2.10206e+06 -356644 868370 PRESSURE: 36 8891.71 162.224 115.986 162.224 10221.4 1650.03 115.986 1650.03 9162.81 GPRESSURE: 36 6283.12 631.64 999.472 15.9305 8396.75 2372.18 -79.6695 2094.75 8428.55 ENERGY: 36 4779.2484 10301.4486 6852.2566 93.6683 -67821.8926 5530.1103 0.0000 0.0000 0.0000 -40265.1604 0.0000 -40265.1604 -40265.1604 0.0000 9425.3105 7702.8062 329585.6008 9425.3105 7702.8062 LINE MINIMIZER BRACKET: DX 2.75878e-06 6.64663e-06 DU -0.496303 2.8599 DUDX -356644 -3849.38 868370 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.38073e+07 TO 63807.3 PRESSURE: 37 8461.32 -175.629 -156.844 -175.629 9682.56 1284.58 -156.844 1284.58 8454.46 GPRESSURE: 37 6066.98 32.6426 290.571 -130.835 7591.19 1519.51 -169.215 1355.16 7393.64 ENERGY: 37 4746.7381 10280.3577 6851.0293 91.3131 -67852.6432 4934.6442 0.0000 0.0000 0.0000 -40948.5606 0.0000 -40948.5606 -40948.5606 0.0000 8866.1139 7017.2710 329585.6008 8866.1139 7017.2710 PRESSURE: 38 8219.4 -314.587 -248.818 -314.587 9380.09 1144.58 -248.818 1144.58 8120.79 GPRESSURE: 38 5919.79 -188.225 63.5755 -210.442 7226.73 1223.96 -193.685 1099.56 6996.15 ENERGY: 38 4716.8680 10261.9654 6849.8638 89.0228 -67883.3918 4655.1482 0.0000 0.0000 0.0000 -41310.5236 0.0000 -41310.5236 -41310.5236 0.0000 8573.4281 6714.2234 329585.6008 8573.4281 6714.2234 PRESSURE: 39 7901.04 -435.274 -280.371 -435.274 8988.23 1060.2 -280.371 1060.2 7786.28 GPRESSURE: 39 5709.68 -355.587 -50.1704 -304.536 6844.71 1047.28 -184.298 953.664 6708.82 ENERGY: 39 4662.8409 10234.0079 6847.7365 84.6326 -67944.8292 4378.9700 0.0000 0.0000 0.0000 -41736.6415 0.0000 -41736.6415 -41736.6415 0.0000 8225.1832 6421.0699 329585.6008 8225.1832 6421.0699 LDB: ============= START OF LOAD BALANCING ============== 42.3198 LDB: ============== END OF LOAD BALANCING =============== 42.3198 LDB: =============== DONE WITH MIGRATION ================ 42.32 PRESSURE: 40 7801.66 -334.765 376.761 -334.765 8593.6 1440.01 376.761 1440.01 8519.69 GPRESSURE: 40 5993.55 -255.355 537.667 -56.5798 6561.95 1385.29 854.525 1327.8 7625.04 Info: Initial time: 1 CPUs 0.416978 s/step 4.82613 days/ns 2544.92 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 4564.3610 10216.5443 6844.4273 76.6008 -68067.3754 4755.6674 0.0000 0.0000 0.0000 -41609.7746 0.0000 -41609.7746 -41609.7746 0.0000 8304.9845 6726.8473 329585.6008 8304.9845 6726.8473 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -426.118 126.867 DUDX -1.78618e+07 -1.00212e+07 3.34554e+07 PRESSURE: 41 7722.23 -475.891 -221.829 -475.891 8751.67 1075.73 -221.829 1075.73 7691.51 GPRESSURE: 41 5617.17 -410.142 -28.7207 -331.895 6644.15 1032.83 -95.5779 948.099 6680.12 ENERGY: 41 4621.0733 10220.4008 6846.1934 81.1586 -67996.0285 4293.8137 0.0000 0.0000 0.0000 -41933.3887 0.0000 -41933.3887 -41933.3887 0.0000 8055.1365 6313.8155 329585.6008 8055.1365 6313.8155 LINE MINIMIZER BRACKET: DX 2.67154e-05 3.72846e-05 DU -196.747 323.614 DUDX -1.00212e+07 -4.03404e+06 3.34554e+07 PRESSURE: 42 7697.14 -476.229 -189.557 -476.229 8709.15 1093.33 -189.557 1093.33 7707.56 GPRESSURE: 42 5616.07 -412.469 -4.39712 -325.936 6610.68 1045.53 -48.4504 961.758 6710.36 ENERGY: 42 4612.0138 10218.6265 6845.8827 80.4128 -68007.3583 4299.5071 0.0000 0.0000 0.0000 -41950.9154 0.0000 -41950.9154 -41950.9154 0.0000 8037.9481 6312.3693 329585.6008 8037.9481 6312.3693 LINE MINIMIZER BRACKET: DX 5.91522e-06 3.13694e-05 DU -17.5267 341.141 DUDX -4.03404e+06 -1.79443e+06 3.34554e+07 PRESSURE: 43 7687.1 -474.432 -167.464 -474.432 8688.41 1106.04 -167.464 1106.04 7725.28 GPRESSURE: 43 5620.3 -411.511 13.5204 -319.748 6594.93 1055.85 -15.822 972.594 6735.56 ENERGY: 43 4607.2241 10217.8674 6845.7227 80.0208 -68013.3708 4308.2189 0.0000 0.0000 0.0000 -41954.3170 0.0000 -41954.3170 -41954.3170 0.0000 8033.5950 6316.9298 329585.6008 8033.5950 6316.9298 LINE MINIMIZER BRACKET: DX 3.13694e-06 2.82324e-05 DU -3.40166 344.542 DUDX -1.79443e+06 -334553 3.34554e+07 PRESSURE: 44 7680.4 -471.4 -143.914 -471.4 8670.95 1119.91 -143.914 1119.91 7747.97 GPRESSURE: 44 5627.64 -409.062 33.3676 -311.957 6582.09 1067.74 19.2934 984.991 6765.03 ENERGY: 44 4602.9201 10217.2913 6845.5814 79.6700 -68018.7808 4320.1473 0.0000 0.0000 0.0000 -41953.1708 0.0000 -41953.1708 -41953.1708 0.0000 8033.1067 6324.9239 329585.6008 8033.1067 6324.9239 LINE MINIMIZER BRACKET: DX 3.13694e-06 2.82324e-06 DU -3.40166 1.14627 DUDX -1.79443e+06 -334553 1.18531e+06 PRESSURE: 45 7685.37 -473.869 -162.471 -473.869 8684.36 1108.96 -162.471 1108.96 7729.8 GPRESSURE: 45 5621.64 -411.096 17.671 -318.183 6591.9 1058.31 -8.40519 975.16 6741.61 ENERGY: 45 4606.2514 10217.7284 6845.6905 79.9413 -68014.5969 4310.5529 0.0000 0.0000 0.0000 -41954.4323 0.0000 -41954.4323 -41954.4323 0.0000 8033.1767 6318.3855 329585.6008 8033.1767 6318.3855 LINE MINIMIZER BRACKET: DX 6.37707e-07 2.18554e-06 DU -0.115326 1.26159 DUDX -334553 -9723.68 1.18531e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.74984e+07 TO 17498.4 PRESSURE: 46 7475.02 -492.813 -217.404 -492.813 8451.38 1042.52 -217.404 1042.52 7467.68 GPRESSURE: 46 5483.42 -442.006 -37.1299 -363.881 6437.84 975.234 -96.7922 914.192 6559.95 ENERGY: 46 4528.4135 10160.1057 6843.6266 77.3047 -68065.2291 4139.0859 0.0000 0.0000 0.0000 -42316.6928 0.0000 -42316.6928 -42316.6928 0.0000 7798.0249 6160.4020 329585.6008 7798.0249 6160.4020 PRESSURE: 47 7279.38 -502.352 -253.097 -502.352 8233.76 993.935 -253.097 993.935 7247.11 GPRESSURE: 47 5367.34 -463.714 -72.8088 -395.212 6299.67 911.271 -153.694 868.049 6419.92 ENERGY: 47 4453.6224 10104.7496 6841.6495 74.7860 -68115.8923 3997.2522 0.0000 0.0000 0.0000 -42643.8326 0.0000 -42643.8326 -42643.8326 0.0000 7586.7508 6028.9763 329585.6008 7586.7508 6028.9763 PRESSURE: 48 6916.99 -505.466 -293.179 -505.466 7831.91 926.782 -293.179 926.782 6877.83 GPRESSURE: 48 5176.46 -490.204 -113.856 -435.184 6060.07 815.957 -217.558 800.85 6211.09 ENERGY: 48 4313.6307 10000.6753 6837.9591 70.0894 -68217.2399 3770.5215 0.0000 0.0000 0.0000 -43224.3639 0.0000 -43224.3639 -43224.3639 0.0000 7208.9098 5815.8738 329585.6008 7208.9098 5815.8738 PRESSURE: 49 6255.64 -484.808 -326.405 -484.808 7120.61 844.403 -326.405 844.403 6268.86 GPRESSURE: 49 4882.59 -509.617 -151.049 -482.517 5691.2 684.653 -268.446 710.352 5924.48 ENERGY: 49 4074.8746 9817.9783 6831.6399 61.9747 -68419.9278 3446.1184 0.0000 0.0000 0.0000 -44187.3420 0.0000 -44187.3420 -44187.3420 0.0000 6548.3718 5499.4224 329585.6008 6548.3718 5499.4224 PRESSURE: 50 5042.91 -421.941 -359.353 -421.941 5951.57 738.359 -359.353 738.359 5227.57 GPRESSURE: 50 4467.97 -507.195 -181.947 -580.291 5289.21 495.704 -283.056 576.38 5562.11 TIMING: 50 CPU: 22.1043, 0.424881/step Wall: 22.1043, 0.424881/step, 0.466189 hours remaining, 2544.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 3779.1304 9548.5612 6823.2220 50.2589 -68825.7946 3079.1802 0.0000 0.0000 0.0000 -45545.4419 0.0000 -45545.4419 -45545.4419 0.0000 5407.3528 5106.4310 329585.6008 5407.3528 5106.4310 PRESSURE: 51 2946.46 -486.566 -314.137 -486.566 4572.47 486.745 -314.137 486.745 3521.48 GPRESSURE: 51 4413.04 -819.661 125.947 -1272.34 5912.34 -62.6053 104.623 143.568 5525.79 ENERGY: 51 3977.5031 9378.2917 6823.5098 41.2080 -69639.6854 3284.4132 0.0000 0.0000 0.0000 -46134.7595 0.0000 -46134.7595 -46134.7595 0.0000 3680.1369 5283.7228 329585.6008 3680.1369 5283.7228 PRESSURE: 52 1558.67 -895.278 -1110.47 -895.278 5086.27 2233.32 -1110.47 2233.32 3590.22 GPRESSURE: 52 7466.57 196.266 -543.946 -4637.38 12654.6 1175.09 1140.5 1648.67 10103.4 ENERGY: 52 7586.0671 10290.0960 6860.3893 63.8263 -71279.4196 8620.1921 0.0000 0.0000 0.0000 -37858.8488 0.0000 -37858.8488 -37858.8488 0.0000 3411.7198 10074.8684 329585.6008 3411.7198 10074.8684 LINE MINIMIZER BRACKET: DX 0.000369982 0.000739964 DU -589.318 8275.91 DUDX -5.49437e+06 3.06734e+06 2.60047e+07 PRESSURE: 53 3553.68 -393.07 -363.167 -393.07 4844.92 598.988 -363.167 598.988 4019.59 GPRESSURE: 53 4235.91 -578.607 -104.532 -895.27 5417.89 223.95 -129.967 357.378 5394.18 ENERGY: 53 3793.1920 9380.6321 6820.8372 42.3575 -69371.5573 3045.9171 0.0000 0.0000 0.0000 -46288.6215 0.0000 -46288.6215 -46288.6215 0.0000 4139.3961 5015.9953 329585.6008 4139.3961 5015.9953 LINE MINIMIZER BRACKET: DX 0.00024822 0.000121762 DU -743.18 153.862 DUDX -5.49437e+06 -335808 3.06734e+06 PRESSURE: 54 3483.56 -396.981 -360.449 -396.981 4804.94 589.61 -360.449 589.61 3963.78 GPRESSURE: 54 4240.19 -591.841 -91.2311 -923.325 5450.49 203.74 -112.638 340.681 5398.66 ENERGY: 54 3807.0269 9377.9254 6820.9975 42.1590 -69399.6902 3060.6285 0.0000 0.0000 0.0000 -46290.9529 0.0000 -46290.9529 -46290.9529 0.0000 4084.0939 5029.7816 329585.6008 4084.0939 5029.7816 LINE MINIMIZER BRACKET: DX 1.27822e-05 0.00010898 DU -2.33143 156.193 DUDX -335808 -28791.5 3.06734e+06 PRESSURE: 55 3424.63 -401.076 -357.749 -401.076 4772.56 581.296 -357.749 581.296 3916.82 GPRESSURE: 55 4245.84 -604.634 -78.4764 -948.741 5481.03 185.387 -96.7422 325.668 5403.94 ENERGY: 55 3819.8433 9376.0751 6821.1564 42.0046 -69423.6770 3074.7958 0.0000 0.0000 0.0000 -46289.8018 0.0000 -46289.8018 -46289.8018 0.0000 4038.0051 5043.6036 329585.6008 4038.0051 5043.6036 LINE MINIMIZER BRACKET: DX 1.27822e-05 1.0898e-05 DU -2.33143 1.15105 DUDX -335808 -28791.5 239601 PRESSURE: 56 3477.2 -397.383 -360.182 -397.383 4801.4 588.733 -360.182 588.733 3958.73 GPRESSURE: 56 4240.7 -593.141 -89.9341 -925.977 5453.63 201.826 -110.99 339.107 5399.17 ENERGY: 56 3808.3546 9377.7071 6821.0135 42.1418 -69402.2603 3062.0730 0.0000 0.0000 0.0000 -46290.9702 0.0000 -46290.9702 -46290.9702 0.0000 4079.1086 5031.1674 329585.6008 4079.1086 5031.1674 LINE MINIMIZER BRACKET: DX 1.16719e-06 9.73077e-06 DU -0.0173093 1.16836 DUDX -28791.5 -348.88 239601 LINE MINIMIZER REDUCING GRADIENT FROM 2.17456e+07 TO 21745.6 PRESSURE: 57 3032.71 -351.971 -383.445 -351.971 3680.85 762.588 -383.445 762.588 3433.38 GPRESSURE: 57 4028.03 -544.008 -82.576 -460.757 4287.91 409.106 -257.375 582.578 5052.67 ENERGY: 57 3774.7144 9280.7834 6814.8681 41.4005 -69552.7129 2600.1326 0.0000 0.0000 0.0000 -47040.8140 0.0000 -47040.8140 -47040.8140 0.0000 3382.3138 4456.2018 329585.6008 3382.3138 4456.2018 PRESSURE: 58 2613.65 -343.055 -390.06 -343.055 3139.63 739.226 -390.06 739.226 3010.24 GPRESSURE: 58 3877.6 -559.093 -32.685 -398.529 3965.56 336.351 -246.58 538.502 4848.35 ENERGY: 58 3769.9846 9205.7261 6809.4129 41.1874 -69703.3012 2431.0920 0.0000 0.0000 0.0000 -47445.8981 0.0000 -47445.8981 -47445.8981 0.0000 2921.1754 4230.5062 329585.6008 2921.1754 4230.5062 PRESSURE: 59 1833.7 -392.223 -390.061 -392.223 2427.73 646.238 -390.061 646.238 2221.39 GPRESSURE: 59 3726.37 -724.635 186.471 -484.881 3869.68 7.27432 -157.258 377.37 4554.8 ENERGY: 59 3843.1783 9121.3182 6800.5299 42.3653 -70004.9201 2328.7099 0.0000 0.0000 0.0000 -47868.8184 0.0000 -47868.8184 -47868.8184 0.0000 2160.9400 4050.2865 329585.6008 2160.9400 4050.2865 LDB: ============= START OF LOAD BALANCING ============== 50.6236 LDB: ============== END OF LOAD BALANCING =============== 50.6236 LDB: =============== DONE WITH MIGRATION ================ 50.6239 PRESSURE: 60 267.624 -620.367 -525.493 -620.367 2007.69 721.5 -525.493 721.5 620.751 GPRESSURE: 60 3622.84 -1218.95 760.397 -580.739 5150.72 -991.534 -266.988 476.989 3841.56 Info: Initial time: 1 CPUs 0.415226 s/step 4.80586 days/ns 2545.85 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 4326.0081 9195.0193 6789.7144 51.2891 -70609.1812 2688.5982 0.0000 0.0000 0.0000 -47558.5521 0.0000 -47558.5521 -47558.5521 0.0000 965.3546 4205.0388 329585.6008 965.3546 4205.0388 LINE MINIMIZER BRACKET: DX 0.000107636 0.000215272 DU -422.92 310.266 DUDX -6.04838e+06 -1.96322e+06 4.4737e+06 PRESSURE: 61 1404.47 -458.295 -400.037 -458.295 2177.67 613.032 -400.037 613.032 1766.7 GPRESSURE: 61 3714.34 -893.645 378.528 -591.095 4067.31 -277.531 -113.005 310.835 4401.47 ENERGY: 61 3934.6435 9111.1666 6796.5942 44.0302 -70179.0073 2368.1749 0.0000 0.0000 0.0000 -47924.3979 0.0000 -47924.3979 -47924.3979 0.0000 1782.9449 4061.0388 329585.6008 1782.9449 4061.0388 LINE MINIMIZER BRACKET: DX 6.20688e-05 0.000153203 DU -55.5795 365.846 DUDX -1.96322e+06 148602 4.4737e+06 PRESSURE: 62 1447.34 -450.702 -398.208 -450.702 2197.16 614.922 -398.208 614.922 1812.53 GPRESSURE: 62 3714.03 -875.207 358.08 -579.957 4039.1 -246.262 -115.995 315.224 4417.59 ENERGY: 62 3923.8486 9110.9704 6796.9522 43.8309 -70161.6135 2361.3055 0.0000 0.0000 0.0000 -47924.7060 0.0000 -47924.7060 -47924.7060 0.0000 1819.0113 4056.9072 329585.6008 1819.0113 4056.9072 LINE MINIMIZER BRACKET: DX 5.58619e-05 6.20688e-06 DU -55.8875 0.308035 DUDX -1.96322e+06 -55161.5 148602 PRESSURE: 63 1436.06 -452.676 -398.675 -452.676 2191.91 614.39 -398.675 614.39 1800.47 GPRESSURE: 63 3714.09 -880.032 363.44 -582.886 4046.34 -254.438 -115.173 314.01 4413.37 ENERGY: 63 3926.6538 9110.9964 6796.8572 43.8827 -70166.1958 2363.0537 0.0000 0.0000 0.0000 -47924.7520 0.0000 -47924.7520 -47924.7520 0.0000 1809.4790 4057.9330 329585.6008 1809.4790 4057.9330 LINE MINIMIZER BRACKET: DX 1.63366e-06 4.57322e-06 DU -0.0459811 0.354016 DUDX -55161.5 -1333.44 148602 LINE MINIMIZER REDUCING GRADIENT FROM 2.17291e+07 TO 21729.1 PRESSURE: 64 669.253 -16.5709 -438.3 -16.5709 1276.94 822.205 -438.3 822.205 1202.74 GPRESSURE: 64 2929.46 -106.415 -168.655 592.477 2818.93 598.323 -283.679 672.229 3627.47 ENERGY: 64 3747.6928 8999.4525 6784.7492 46.8709 -70378.1713 1859.4494 0.0000 0.0000 0.0000 -48939.9563 0.0000 -48939.9563 -48939.9563 0.0000 1049.6441 3125.2847 329585.6008 1049.6441 3125.2847 PRESSURE: 65 218.488 221.794 -342.748 221.794 850.877 928.349 -342.748 928.349 708.014 GPRESSURE: 65 2912.5 153.186 -113.915 1267.48 2566.35 765.074 -100.515 795.965 3190.2 ENERGY: 65 3707.5387 8927.4395 6774.6732 51.6978 -70590.0352 1782.5652 0.0000 0.0000 0.0000 -49346.1208 0.0000 -49346.1208 -49346.1208 0.0000 592.4595 2889.6832 329585.6008 592.4595 2889.6832 PRESSURE: 66 -363.044 570.391 -183.17 570.391 -319.863 1037.97 -183.17 1037.97 -193.353 GPRESSURE: 66 3233.34 681.597 16.7089 1531.96 2212.47 913.911 -3.38454 996.576 2522.75 ENERGY: 66 4110.3597 8934.8792 6762.0600 67.3611 -71013.5557 1879.2981 0.0000 0.0000 0.0000 -49259.5976 0.0000 -49259.5976 -49259.5976 0.0000 -292.0866 2656.1878 329585.6008 -292.0866 2656.1878 LINE MINIMIZER BRACKET: DX 9.76265e-05 0.000195253 DU -406.164 86.5232 DUDX -5.94402e+06 -2.67579e+06 3.94051e+06 PRESSURE: 67 -62.9922 433.556 -233.925 433.556 427.576 1009.91 -233.925 1009.91 305.813 GPRESSURE: 67 3103.12 415.861 -33.4767 1665.19 2420.05 861.248 59.9985 915.929 2869.68 ENERGY: 67 3797.9558 8889.0737 6768.0167 57.3910 -70771.6577 1800.6696 0.0000 0.0000 0.0000 -49458.5510 0.0000 -49458.5510 -49458.5510 0.0000 223.4654 2797.6164 329585.6008 223.4654 2797.6164 LINE MINIMIZER BRACKET: DX 8.37558e-05 0.000111497 DU -112.43 198.953 DUDX -2.67579e+06 -39132.4 3.94051e+06 PRESSURE: 68 -94.6572 457.242 -221.254 457.242 359.962 1017.71 -221.254 1017.71 253.466 GPRESSURE: 68 3130.22 449.369 -23.6733 1688.23 2398.09 870.162 72.2018 930.173 2829.82 ENERGY: 68 3819.1811 8888.5619 6767.2797 58.2620 -70795.8509 1805.4544 0.0000 0.0000 0.0000 -49457.1118 0.0000 -49457.1118 -49457.1118 0.0000 172.9234 2786.0402 329585.6008 172.9234 2786.0402 LINE MINIMIZER BRACKET: DX 8.37558e-05 1.11497e-05 DU -112.43 1.43917 DUDX -2.67579e+06 -39132.4 298170 PRESSURE: 69 -66.7357 436.403 -232.402 436.403 419.835 1010.87 -232.402 1010.87 299.689 GPRESSURE: 69 3106.33 419.811 -32.3061 1668.3 2417.52 862.336 61.5812 917.629 2864.99 ENERGY: 69 3800.3119 8888.9555 6767.9292 57.4909 -70774.4851 1801.2075 0.0000 0.0000 0.0000 -49458.5900 0.0000 -49458.5900 -49458.5900 0.0000 217.5959 2796.2794 329585.6008 217.5959 2796.2794 LINE MINIMIZER BRACKET: DX 1.29694e-06 9.85278e-06 DU -0.0390778 1.47825 DUDX -39132.4 119.372 298170 LINE MINIMIZER REDUCING GRADIENT FROM 4.84428e+07 TO 48442.8 PRESSURE: 70 -723.934 17.5985 -387.328 17.5985 -730.451 751.472 -387.328 751.472 -102.949 GPRESSURE: 70 1652.19 33.8329 -264.066 134.761 1409.67 608.512 -587.565 687.691 2256.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 3883.2159 8795.0370 6756.1008 63.6425 -70976.3507 1272.5090 0.0000 0.0000 0.0000 -50205.8455 0.0000 -50205.8455 -50205.8455 0.0000 -519.1115 1772.7404 329585.6008 -519.1115 1772.7404 PRESSURE: 71 -757.139 126.314 -631.721 126.314 -974.342 645.385 -631.721 645.385 -195.871 GPRESSURE: 71 1811.11 325.871 -507.659 337.67 1732.23 452.099 -906.496 424.731 2047.38 ENERGY: 71 4249.6403 8891.6245 6749.6684 71.6811 -71177.2687 1607.6052 0.0000 0.0000 0.0000 -49607.0493 0.0000 -49607.0493 -49607.0493 0.0000 -642.4506 1863.5769 329585.6008 -642.4506 1863.5769 LINE MINIMIZER BRACKET: DX 8.42585e-05 8.42585e-05 DU -747.256 598.796 DUDX -4.84428e+07 994244 1.44242e+07 PRESSURE: 72 -697.728 11.0846 -379.484 11.0846 -690.001 755.994 -379.484 755.994 -77.103 GPRESSURE: 72 1671.97 23.1705 -254.188 122.869 1425.86 611.128 -570.696 694.005 2299.58 ENERGY: 72 3861.5361 8796.4147 6757.0419 62.9412 -70956.2427 1268.5382 0.0000 0.0000 0.0000 -50209.7707 0.0000 -50209.7707 -50209.7707 0.0000 -488.2773 1799.1371 329585.6008 -488.2773 1799.1371 LINE MINIMIZER BRACKET: DX 7.58327e-05 8.42585e-06 DU -751.181 3.92519 DUDX -4.84428e+07 -68383.3 994244 PRESSURE: 73 -700.476 11.7048 -380.179 11.7048 -694.141 755.57 -380.179 755.57 -79.7584 GPRESSURE: 73 1669.75 24.1518 -255.111 123.984 1423.97 610.923 -572.306 693.462 2295.15 ENERGY: 73 3863.5732 8796.1936 6756.9453 63.0104 -70958.2496 1268.7509 0.0000 0.0000 0.0000 -50209.7762 0.0000 -50209.7762 -50209.7762 0.0000 -491.4583 1796.2934 329585.6008 -491.4583 1796.2934 LINE MINIMIZER BRACKET: DX 8.42585e-07 7.58327e-06 DU -0.00545516 3.93064 DUDX -68383.3 37585 994244 LINE MINIMIZER REDUCING GRADIENT FROM 8.9017e+06 TO 8901.7 PRESSURE: 74 -646.568 -29.9527 -344.789 -29.9527 -632.169 686.821 -344.789 686.821 29.7552 GPRESSURE: 74 1360.72 -10.2178 -273.018 89.2198 1130.45 513.508 -480.069 589.31 2062.48 ENERGY: 74 3635.8202 8668.4692 6750.7883 58.6866 -70926.9553 1039.7198 0.0000 0.0000 0.0000 -50773.4711 0.0000 -50773.4711 -50773.4711 0.0000 -416.3273 1517.8831 329585.6008 -416.3273 1517.8831 PRESSURE: 75 -540.639 -53.0286 -325.243 -53.0286 -533.071 635.204 -325.243 635.204 170.835 GPRESSURE: 75 1135.14 -36.7536 -278.351 62.4137 901.688 452.779 -424.491 519.892 1870.47 ENERGY: 75 3436.1489 8554.0392 6744.5618 54.7273 -70895.7239 870.1025 0.0000 0.0000 0.0000 -51236.1441 0.0000 -51236.1441 -51236.1441 0.0000 -300.9583 1302.4339 329585.6008 -300.9583 1302.4339 PRESSURE: 76 -265.556 -75.2144 -304.691 -75.2144 -287.91 555.748 -304.691 555.748 498.241 GPRESSURE: 76 803.471 -74.5373 -272.537 23.7994 545.761 377.391 -354.562 426.413 1557.09 ENERGY: 76 3119.4574 8363.7235 6731.1694 47.9054 -70833.0683 627.3945 0.0000 0.0000 0.0000 -51943.4181 0.0000 -51943.4181 -51943.4181 0.0000 -18.4084 968.7726 329585.6008 -18.4084 968.7726 PRESSURE: 77 329.096 -90.251 -272.637 -90.251 245.784 431.559 -272.637 431.559 1206.15 GPRESSURE: 77 336.916 -124.997 -223.944 -22.9281 32.0122 281.559 -228.706 286.471 1080.72 ENERGY: 77 2808.6302 8124.8901 6713.3330 38.7560 -70707.3667 340.2756 0.0000 0.0000 0.0000 -52681.4817 0.0000 -52681.4817 -52681.4817 0.0000 593.6783 483.2149 329585.6008 593.6783 483.2149 PRESSURE: 78 1528.8 -144.518 49.1021 -144.518 1329.36 212.829 49.1021 212.829 2867.46 GPRESSURE: 78 218.53 -727.707 398.441 -142.393 -380.318 56.7197 760.046 -597.828 975.301 ENERGY: 78 3476.8408 8247.3343 6704.2659 37.8750 -70454.0547 449.3058 0.0000 0.0000 0.0000 -51538.4330 0.0000 -51538.4330 -51538.4330 0.0000 1908.5403 271.1710 329585.6008 1908.5403 271.1710 LINE MINIMIZER BRACKET: DX 0.000320189 0.000640377 DU -738.064 1143.05 DUDX -3.65096e+06 -1.00205e+06 5.04073e+06 PRESSURE: 79 535.959 -95.6841 -255.035 -95.6841 437.238 390.458 -255.035 390.458 1465.87 GPRESSURE: 79 208.771 -150.42 -191.266 -38.0752 -108.269 249.854 -164.539 227.114 948.331 ENERGY: 79 2800.6358 8086.8747 6711.0192 36.9561 -70662.0420 282.9348 0.0000 0.0000 0.0000 -52743.6214 0.0000 -52743.6214 -52743.6214 0.0000 813.0220 349.6109 329585.6008 813.0220 349.6109 LDB: ============= START OF LOAD BALANCING ============== 58.9208 LDB: ============== END OF LOAD BALANCING =============== 58.9208 LDB: =============== DONE WITH MIGRATION ================ 58.9212 LINE MINIMIZER BRACKET: DX 0.000115122 0.000525256 DU -62.1397 1205.19 DUDX -1.00205e+06 -74043.4 5.04073e+06 PRESSURE: 80 628.823 -98.6988 -244.69 -98.6988 524.158 371.788 -244.69 371.788 1586.01 GPRESSURE: 80 158.143 -166.122 -171.872 -45.4584 -164.612 234.721 -128.316 194.621 896.508 Info: Benchmark time: 1 CPUs 0.413982 s/step 4.79146 days/ns 2545.85 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 2815.2557 8078.5433 6710.0996 36.3931 -70641.3013 264.8422 0.0000 0.0000 0.0000 -52736.1673 0.0000 -52736.1673 -52736.1673 0.0000 912.9978 296.6795 329585.6008 912.9978 296.6795 LINE MINIMIZER BRACKET: DX 0.000115122 5.25256e-05 DU -62.1397 7.45415 DUDX -1.00205e+06 -74043.4 358340 PRESSURE: 81 551.933 -96.1689 -253.391 -96.1689 452.132 387.259 -253.391 387.259 1486.36 GPRESSURE: 81 199.703 -152.881 -188.183 -39.3072 -118.303 247.301 -158.704 221.844 939.017 ENERGY: 81 2802.3269 8085.0423 6710.8574 36.8482 -70658.4978 279.4597 0.0000 0.0000 0.0000 -52743.9634 0.0000 -52743.9634 -52743.9634 0.0000 830.1434 340.1391 329585.6008 830.1434 340.1391 LINE MINIMIZER BRACKET: DX 9.00447e-06 4.35211e-05 DU -0.341957 7.7961 DUDX -74043.4 -456.963 358340 LINE MINIMIZER REDUCING GRADIENT FROM 4.14539e+06 TO 4145.39 PRESSURE: 82 319.17 -130.371 -316.359 -130.371 306.345 372.106 -316.359 372.106 1293.87 GPRESSURE: 82 -151.59 -146.961 -251.168 -87.2981 -437.708 256.321 -284.96 281.388 590.81 ENERGY: 82 2529.9782 7847.6085 6701.7539 33.3217 -70808.1469 98.9575 0.0000 0.0000 0.0000 -53596.5271 0.0000 -53596.5271 -53596.5271 0.0000 639.7944 0.5040 329585.6008 639.7944 0.5040 PRESSURE: 83 83.8099 -179.16 -352.788 -179.16 157.479 353.663 -352.788 353.663 1110.86 GPRESSURE: 83 -430.123 -182.989 -275.337 -160.278 -672.994 244.843 -343.314 296.122 312.335 ENERGY: 83 2411.5939 7683.9224 6693.9643 31.8917 -70957.6607 -6.4630 0.0000 0.0000 0.0000 -54142.7514 0.0000 -54142.7514 -54142.7514 0.0000 450.7150 -263.5941 329585.6008 450.7150 -263.5941 PRESSURE: 84 -378.572 -274.095 -396.406 -274.095 -205.831 318.765 -396.406 318.765 681.664 GPRESSURE: 84 -794.087 -232.677 -309.282 -294.051 -997.316 183.817 -423.175 304.927 -172.175 ENERGY: 84 2627.7546 7590.6404 6683.8496 40.0473 -71255.9264 -44.8325 0.0000 0.0000 0.0000 -54358.4670 0.0000 -54358.4670 -54358.4670 0.0000 32.4202 -654.5258 329585.6008 32.4202 -654.5258 PRESSURE: 85 6503.62 2922.05 565.803 2922.05 1342.87 725.488 565.803 725.488 -156.023 GPRESSURE: 85 12339.7 8553.95 -2641.44 5610.46 4160.44 -1289.89 1161.26 1386.34 -932.018 ENERGY: 85 4741.6995 8247.1464 6689.7659 113.6796 -71849.1918 4728.1546 0.0000 0.0000 0.0000 -47328.7458 0.0000 -47328.7458 -47328.7458 0.0000 2563.4891 5189.3771 329585.6008 2563.4891 5189.3771 LINE MINIMIZER BRACKET: DX 0.000583792 0.00116758 DU -215.716 7029.72 DUDX -1.37525e+06 687807 2.25181e+07 PRESSURE: 86 -238.23 -248.914 -385.497 -248.914 -80.5028 329.424 -385.497 329.424 832.077 GPRESSURE: 86 -716.506 -233.062 -294.936 -261.53 -917.556 210.589 -399.189 301.946 -22.4572 ENERGY: 86 2492.3447 7585.8059 6686.2146 35.3694 -71158.9925 -61.3565 0.0000 0.0000 0.0000 -54420.6144 0.0000 -54420.6144 -54420.6144 0.0000 171.1150 -552.1732 329585.6008 171.1150 -552.1732 LINE MINIMIZER BRACKET: DX 0.000393907 0.000189885 DU -277.863 62.1473 DUDX -1.37525e+06 -22063.7 687807 PRESSURE: 87 -253.151 -251.91 -386.749 -251.91 -92.9211 328.314 -386.749 328.314 817.492 GPRESSURE: 87 -726.725 -234.27 -296.074 -265.651 -926.989 208.298 -401.685 302.188 -37.7677 ENERGY: 87 2503.1012 7584.7406 6685.9359 35.7403 -71168.6919 -61.2145 0.0000 0.0000 0.0000 -54420.3885 0.0000 -54420.3885 -54420.3885 0.0000 157.1397 -563.8275 329585.6008 157.1397 -563.8275 LINE MINIMIZER BRACKET: DX 0.000393907 1.89885e-05 DU -277.863 0.225893 DUDX -1.37525e+06 -22063.7 46219.4 PRESSURE: 88 -243.088 -249.902 -385.908 -249.902 -84.5094 329.059 -385.908 329.059 827.354 GPRESSURE: 88 -719.872 -233.484 -295.302 -262.891 -920.629 209.85 -400.004 302.02 -27.4358 ENERGY: 88 2495.7705 7585.4223 6686.1231 35.4876 -71162.1355 -61.3432 0.0000 0.0000 0.0000 -54420.6752 0.0000 -54420.6752 -54420.6752 0.0000 166.5854 -555.9788 329585.6008 166.5854 -555.9788 LINE MINIMIZER BRACKET: DX 6.16837e-06 1.28201e-05 DU -0.0607978 0.286691 DUDX -22063.7 66.5183 46219.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.81809e+06 TO 3818.09 PRESSURE: 89 -1271.89 -192.833 -340.421 -192.833 -1053.84 289.441 -340.421 289.441 -111.205 GPRESSURE: 89 -1044.31 -157.339 -347.811 -199.88 -1180.92 161.484 -376.033 262.091 -273.44 ENERGY: 89 2479.5793 7317.7884 6667.8683 41.1886 -71694.6281 -167.8526 0.0000 0.0000 0.0000 -55356.0560 0.0000 -55356.0560 -55356.0560 0.0000 -812.3128 -832.8893 329585.6008 -812.3128 -832.8893 PRESSURE: 90 -2329.22 -122.048 -279.983 -122.048 -2075.94 263.822 -279.983 263.822 -1136.27 GPRESSURE: 90 -1230.94 -41.9659 -401.823 -88.7522 -1325.94 119.112 -337.656 246.399 -485.625 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2789.9810 7224.8100 6657.4242 52.8864 -72227.5155 -138.3520 0.0000 0.0000 0.0000 -55640.7659 0.0000 -55640.7659 -55640.7659 0.0000 -1847.1410 -1014.1701 329585.6008 -1847.1410 -1014.1701 PRESSURE: 91 -4370.51 11.2763 -106.796 11.2763 -3763.97 363.383 -106.796 363.383 -3301.26 GPRESSURE: 91 -938.225 375.285 -622.427 365.566 -624.11 167.726 -214.964 411.865 -646.704 ENERGY: 91 4440.3358 7561.8710 6659.7364 85.8316 -73293.9832 653.5280 0.0000 0.0000 0.0000 -53892.6804 0.0000 -53892.6804 -53892.6804 0.0000 -3811.9147 -736.3464 329585.6008 -3811.9147 -736.3464 LINE MINIMIZER BRACKET: DX 0.000454333 0.000908667 DU -284.71 1748.09 DUDX -1.35846e+06 130080 4.05435e+06 PRESSURE: 92 -2223.03 -129.754 -286.802 -129.754 -1973.29 265.425 -286.802 265.425 -1030.3 GPRESSURE: 92 -1219.77 -55.9092 -395.865 -102.786 -1319.29 122.927 -342.144 246.415 -466.29 ENERGY: 92 2743.8949 7226.2690 6658.1129 51.5084 -72174.2296 -148.6799 0.0000 0.0000 0.0000 -55643.1243 0.0000 -55643.1243 -55643.1243 0.0000 -1742.2069 -1001.7828 329585.6008 -1742.2069 -1001.7828 LINE MINIMIZER BRACKET: DX 0.0004089 4.54333e-05 DU -287.068 2.35848 DUDX -1.35846e+06 -26103.2 130080 PRESSURE: 93 -2240.81 -128.462 -285.68 -128.462 -1990.49 265.131 -285.68 265.131 -1047.99 GPRESSURE: 93 -1221.78 -53.6085 -396.854 -100.479 -1320.56 122.271 -341.411 246.378 -469.567 ENERGY: 93 2751.3694 7225.9038 6657.9921 51.7362 -72183.1525 -147.0807 0.0000 0.0000 0.0000 -55643.2318 0.0000 -55643.2318 -55643.2318 0.0000 -1759.7614 -1003.9698 329585.6008 -1759.7614 -1003.9698 LINE MINIMIZER BRACKET: DX 7.60091e-06 3.78324e-05 DU -0.107473 2.46596 DUDX -26103.2 -116.533 130080 LINE MINIMIZER REDUCING GRADIENT FROM 4.62993e+06 TO 4629.93 PRESSURE: 94 -3120.56 -173.208 -313.473 -173.208 -2653.54 302.778 -313.473 302.778 -1770.59 GPRESSURE: 94 -1757.6 -215.571 -405.713 -190.28 -1583.77 241.036 -376.945 291.583 -676.34 ENERGY: 94 2812.3372 6949.5529 6643.3424 55.1859 -72631.3055 -312.7509 0.0000 0.0000 0.0000 -56483.6381 0.0000 -56483.6381 -56483.6381 0.0000 -2514.8977 -1339.2376 329585.6008 -2514.8977 -1339.2376 PRESSURE: 95 -3807.76 60.3079 -325.677 60.3079 -2781.95 439.196 -325.677 439.196 -2531.61 GPRESSURE: 95 -1715.67 43.2255 -516.346 325.58 -1073.55 317.007 -371.229 442.802 -806.542 ENERGY: 95 3140.2456 6870.7693 6639.4673 61.0580 -73080.0501 19.9635 0.0000 0.0000 0.0000 -56348.5464 0.0000 -56348.5464 -56348.5464 0.0000 -3040.4404 -1198.5887 329585.6008 -3040.4404 -1198.5887 LINE MINIMIZER BRACKET: DX 0.000368237 0.000368237 DU -840.406 135.092 DUDX -4.62993e+06 -1.01826e+06 2.15745e+06 PRESSURE: 96 -3383 -124.095 -315.678 -124.095 -2809.47 335.974 -315.678 335.974 -2049.72 GPRESSURE: 96 -1791.35 -162.189 -432.893 -92.9088 -1525.47 275.352 -375.132 331.932 -738.36 ENERGY: 96 2902.4664 6897.6085 6640.7073 57.0673 -72796.2230 -263.2721 0.0000 0.0000 0.0000 -56561.6457 0.0000 -56561.6457 -56561.6457 0.0000 -2747.3981 -1351.7270 329585.6008 -2747.3981 -1351.7270 LINE MINIMIZER BRACKET: DX 0.000135353 0.000232884 DU -78.0075 213.099 DUDX -1.01826e+06 -107874 2.15745e+06 PRESSURE: 97 -3427.47 -112.405 -316.257 -112.405 -2828.13 343.163 -316.257 343.163 -2098.12 GPRESSURE: 97 -1792.32 -149.113 -438.82 -68.594 -1504.86 280.957 -374.845 340.21 -747.717 ENERGY: 97 2921.5933 6891.3509 6640.4088 57.4229 -72824.6170 -248.3062 0.0000 0.0000 0.0000 -56562.1473 0.0000 -56562.1473 -56562.1473 0.0000 -2784.5761 -1348.2971 329585.6008 -2784.5761 -1348.2971 LINE MINIMIZER BRACKET: DX 2.32884e-05 0.000209596 DU -0.501659 213.601 DUDX -107874 67932.5 2.15745e+06 PRESSURE: 98 -3410.61 -116.977 -316.02 -116.977 -2821.45 340.365 -316.02 340.365 -2079.75 GPRESSURE: 98 -1792.12 -154.231 -436.511 -78.1435 -1513.17 278.839 -374.944 337.004 -744.221 ENERGY: 98 2914.2082 6893.6336 6640.5170 57.2868 -72813.8472 -254.2476 0.0000 0.0000 0.0000 -56562.4492 0.0000 -56562.4492 -56562.4492 0.0000 -2770.6028 -1349.8367 329585.6008 -2770.6028 -1349.8367 LINE MINIMIZER BRACKET: DX 1.44476e-05 8.84081e-06 DU -0.803526 0.301867 DUDX -107874 314.844 67932.5 LINE MINIMIZER REDUCING GRADIENT FROM 4.20108e+06 TO 4201.08 PRESSURE: 99 -3349.86 -193.258 -314.83 -193.258 -2838.16 331.745 -314.83 331.745 -2075.1 GPRESSURE: 99 -1919.14 -218.319 -399.727 -230.185 -1673.2 330.323 -379.161 339.67 -856.841 ENERGY: 99 2796.7178 6707.0625 6631.7422 54.9998 -72895.7296 -397.0161 0.0000 0.0000 0.0000 -57102.2234 0.0000 -57102.2234 -57102.2234 0.0000 -2754.3718 -1483.0601 329585.6008 -2754.3718 -1483.0601 PRESSURE: 100 -3293.01 -234.347 -312.314 -234.347 -2783.13 323.891 -312.314 323.891 -2097.56 GPRESSURE: 100 -1981.62 -245.602 -373.355 -296.776 -1706.89 358.073 -373.541 342.347 -961.522 Info: Benchmark time: 1 CPUs 0.409379 s/step 4.73818 days/ns 2545.85 MB memory TIMING: 100 CPU: 42.7702, 0.413318/step Wall: 42.7702, 0.413318/step, 0.447762 hours remaining, 2545.847656 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: 100 2751.8835 6577.1652 6625.8726 56.0331 -72977.6805 -462.8316 0.0000 0.0000 0.0000 -57429.5579 0.0000 -57429.5579 -57429.5579 0.0000 -2724.5679 -1550.0116 329585.6008 -2724.5679 -1550.0116 PRESSURE: 101 -3216.93 -377.533 -298.675 -377.533 -2491.24 242.078 -298.675 242.078 -2209.76 GPRESSURE: 101 -1957.13 -403.763 -315.651 -565.105 -1359.82 350.937 -314.052 257.134 -1132.86 ENERGY: 101 2892.7323 6486.9761 6623.0417 70.2737 -73141.5278 -380.5425 0.0000 0.0000 0.0000 -57449.0466 0.0000 -57449.0466 -57449.0466 0.0000 -2639.3098 -1483.2701 329585.6008 -2639.3098 -1483.2701 PRESSURE: 102 9148.8 -29651.3 4409.49 -29651.3 65133.3 -11105.4 4409.49 -11105.4 -848.985 GPRESSURE: 102 27417.3 -45211.3 2955.81 -68622.2 102991 -7101.98 10899.7 -17040.7 -69.7023 ENERGY: 102 4227.0735 6961.5149 6643.1206 157.1470 -73469.2287 32449.3729 0.0000 0.0000 0.0000 -23030.9998 0.0000 -23030.9998 -23030.9998 0.0000 24477.6898 43446.2331 329585.6008 24477.6898 43446.2331 LINE MINIMIZER BRACKET: DX 0.000358161 0.000716323 DU -19.4887 34418 DUDX -1.28104e+06 1.45199e+06 2.09561e+08 PRESSURE: 103 -3251.07 -282.914 -309.391 -282.914 -2684.82 300.988 -309.391 300.988 -2147.13 GPRESSURE: 103 -2003.89 -287.7 -347.371 -376.767 -1635.12 369.22 -358 326.037 -1058.65 ENERGY: 103 2785.0861 6502.2760 6622.9993 61.1978 -73062.6221 -467.2813 0.0000 0.0000 0.0000 -57558.3442 0.0000 -57558.3442 -57558.3442 0.0000 -2694.3412 -1565.8845 329585.6008 -2694.3412 -1565.8845 LINE MINIMIZER BRACKET: DX 0.000185549 0.000172612 DU -128.786 109.298 DUDX -1.28104e+06 -72654.7 1.45199e+06 PRESSURE: 104 -3247.83 -289.172 -308.918 -289.172 -2672 297.338 -308.918 297.338 -2152.82 GPRESSURE: 104 -2003.14 -294.324 -344.743 -388.073 -1620.12 369.038 -355.521 322.447 -1066.86 ENERGY: 104 2792.4490 6498.3923 6622.8913 61.9120 -73070.4832 -463.6388 0.0000 0.0000 0.0000 -57558.4774 0.0000 -57558.4774 -57558.4774 0.0000 -2690.8829 -1563.3737 329585.6008 -2690.8829 -1563.3737 LINE MINIMIZER BRACKET: DX 1.72612e-05 0.000155351 DU -0.133191 109.431 DUDX -72654.7 53820 1.45199e+06 PRESSURE: 105 -3249.25 -286.394 -309.168 -286.394 -2677.73 298.985 -309.168 298.985 -2150.31 GPRESSURE: 105 -2003.55 -291.355 -345.936 -383.014 -1626.92 369.158 -356.673 324.086 -1063.29 ENERGY: 105 2789.1378 6500.0262 6622.9353 61.5945 -73067.0510 -465.3363 0.0000 0.0000 0.0000 -57558.6934 0.0000 -57558.6934 -57558.6934 0.0000 -2692.4308 -1564.5881 329585.6008 -2692.4308 -1564.5881 LINE MINIMIZER BRACKET: DX 9.71282e-06 7.54839e-06 DU -0.349186 0.215995 DUDX -72654.7 -1947.75 53820 LINE MINIMIZER REDUCING GRADIENT FROM 2.77938e+06 TO 2779.38 PRESSURE: 106 -2461.72 -397.333 -235.728 -397.333 -1806.35 167.02 -235.728 167.02 -1635.64 GPRESSURE: 106 -1879.5 -431.999 -216.818 -598.312 -1320.07 239.051 -217.441 189.271 -1237.62 ENERGY: 106 2480.4760 6183.4254 6611.8741 62.5632 -73019.1155 -477.8917 0.0000 0.0000 0.0000 -58158.6685 0.0000 -58158.6685 -58158.6685 0.0000 -1967.9011 -1479.0623 329585.6008 -1967.9011 -1479.0623 PRESSURE: 107 -1607.4 -807.994 -107.575 -807.994 -166.899 -26.1726 -107.575 -26.1726 -1119.29 GPRESSURE: 107 -1361.15 -1054.11 -52.2799 -1534.53 372.514 126.821 105.148 -46.0504 -1302.31 ENERGY: 107 2372.8078 6013.8241 6607.1766 74.5616 -72970.9205 7.7024 0.0000 0.0000 0.0000 -57894.8479 0.0000 -57894.8479 -57894.8479 0.0000 -964.5294 -763.6488 329585.6008 -964.5294 -763.6488 LINE MINIMIZER BRACKET: DX 0.00038977 0.00038977 DU -599.975 263.821 DUDX -2.77938e+06 -644475 2.45259e+06 PRESSURE: 108 -2268.03 -452.439 -212.926 -452.439 -1521.73 130.415 -212.926 130.415 -1511.54 GPRESSURE: 108 -1811.37 -510.279 -182.225 -717.297 -1111.61 212.257 -166.719 147.281 -1264.73 ENERGY: 108 2435.4450 6129.0969 6610.1453 64.5472 -73007.4112 -426.8912 0.0000 0.0000 0.0000 -58195.0680 0.0000 -58195.0680 -58195.0680 0.0000 -1767.0995 -1395.9012 329585.6008 -1767.0995 -1395.9012 LINE MINIMIZER BRACKET: DX 9.50541e-05 0.000294716 DU -36.3995 300.22 DUDX -644475 -107193 2.45259e+06 PRESSURE: 109 -2206.99 -473.486 -205.072 -473.486 -1423.33 118.084 -205.072 118.084 -1473.01 GPRESSURE: 109 -1785.06 -540.913 -170.964 -763.599 -1028.77 203.932 -148.467 132.736 -1271.81 ENERGY: 109 2423.9166 6114.0320 6609.7026 65.2945 -73003.7358 -404.6906 0.0000 0.0000 0.0000 -58195.4806 0.0000 -58195.4806 -58195.4806 0.0000 -1701.1071 -1361.8808 329585.6008 -1701.1071 -1361.8808 LINE MINIMIZER BRACKET: DX 2.94716e-05 0.000265244 DU -0.412653 300.633 DUDX -107193 78236.7 2.45259e+06 PRESSURE: 110 -2232.97 -464.293 -208.466 -464.293 -1465.76 123.395 -208.466 123.395 -1489.37 GPRESSURE: 110 -1796.58 -527.492 -175.787 -743.33 -1065.13 207.483 -156.389 139.02 -1268.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2428.6646 6120.3194 6609.8847 64.9701 -73005.3124 -414.5180 0.0000 0.0000 0.0000 -58195.9916 0.0000 -58195.9916 -58195.9916 0.0000 -1729.3661 -1376.8716 329585.6008 -1729.3661 -1376.8716 LINE MINIMIZER BRACKET: DX 1.69727e-05 1.24989e-05 DU -0.923623 0.51097 DUDX -107193 -1675.79 78236.7 LINE MINIMIZER REDUCING GRADIENT FROM 7.8608e+06 TO 7860.8 PRESSURE: 111 -1861.41 -273.266 -219.399 -273.266 -1530.27 233.46 -219.399 233.46 -1189.55 GPRESSURE: 111 -2011 -177.847 -151.411 -239.776 -1798.65 284.358 -226.359 330.191 -1385.52 ENERGY: 111 2304.0789 5954.4217 6602.2060 65.3531 -72993.5389 -696.3765 0.0000 0.0000 0.0000 -58763.8556 0.0000 -58763.8556 -58763.8556 0.0000 -1527.0765 -1731.7243 329585.6008 -1527.0765 -1731.7243 PRESSURE: 112 -1449.1 -256.333 -184.088 -256.333 -1172.44 246.421 -184.088 246.421 -883.367 GPRESSURE: 112 -1995.99 -117.546 -87.1367 -181.933 -1768.67 297.232 -178.776 367.769 -1454.29 ENERGY: 112 2312.1485 5875.0767 6597.7063 68.3942 -72982.0475 -694.7036 0.0000 0.0000 0.0000 -58823.4254 0.0000 -58823.4254 -58823.4254 0.0000 -1168.3001 -1739.6479 329585.6008 -1168.3001 -1739.6479 PRESSURE: 113 -733.87 -183.377 -117.708 -183.377 -263.186 353.975 -117.708 353.975 -349.343 GPRESSURE: 113 -1829.81 74.4861 20.9576 38.7972 -1115.78 461.198 -110.081 590.545 -1520.33 ENERGY: 113 2642.2092 6001.9422 6601.7589 76.3653 -72959.2873 -396.7986 0.0000 0.0000 0.0000 -58033.8103 0.0000 -58033.8103 -58033.8103 0.0000 -448.7998 -1488.6399 329585.6008 -448.7998 -1488.6399 LINE MINIMIZER BRACKET: DX 0.000172592 0.000345184 DU -59.5698 789.615 DUDX -1.28583e+06 523560 4.31817e+06 PRESSURE: 114 -1569.16 -262.046 -194.555 -262.046 -1285.25 241.141 -194.555 241.141 -972.871 GPRESSURE: 114 -2005.51 -135.541 -106.351 -199.051 -1794.84 289.787 -192.305 354.146 -1435.4 ENERGY: 114 2297.2428 5889.6891 6598.4987 67.3148 -72985.4884 -704.7788 0.0000 0.0000 0.0000 -58837.5217 0.0000 -58837.5217 -58837.5217 0.0000 -1275.7598 -1745.2508 329585.6008 -1275.7598 -1745.2508 LINE MINIMIZER BRACKET: DX 0.000120582 5.20095e-05 DU -73.6661 14.0963 DUDX -1.28583e+06 16273.5 523560 PRESSURE: 115 -1597.58 -263.143 -197.042 -263.143 -1310.91 240.172 -197.042 240.172 -993.976 GPRESSURE: 115 -2007.21 -139.523 -110.897 -202.712 -1798.97 288.61 -195.553 351.418 -1430.8 ENERGY: 115 2295.2424 5894.2295 6598.7663 67.0801 -72986.2878 -706.0211 0.0000 0.0000 0.0000 -58836.9906 0.0000 -58836.9906 -58836.9906 0.0000 -1300.8216 -1745.6607 329585.6008 -1300.8216 -1745.6607 LINE MINIMIZER BRACKET: DX 1.20582e-05 5.20095e-05 DU -0.531078 14.0963 DUDX -104028 16273.5 523560 PRESSURE: 116 -1572.98 -262.202 -194.881 -262.202 -1288.71 241.01 -194.881 241.01 -975.703 GPRESSURE: 116 -2005.76 -136.084 -106.955 -199.552 -1795.43 289.623 -192.731 353.774 -1434.78 ENERGY: 116 2296.9401 5890.2763 6598.5330 67.2828 -72985.5925 -704.9706 0.0000 0.0000 0.0000 -58837.5309 0.0000 -58837.5309 -58837.5309 0.0000 -1279.1333 -1745.3219 329585.6008 -1279.1333 -1745.3219 LINE MINIMIZER BRACKET: DX 1.04316e-05 1.62667e-06 DU -0.540322 0.00924455 DUDX -104028 111.079 16273.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.62249e+06 TO 2622.49 PRESSURE: 117 -1730.73 -283.003 -169.183 -283.003 -1654.98 208.056 -169.183 208.056 -1119.68 GPRESSURE: 117 -2113.72 -178.755 -120.552 -269.194 -2191.01 218.907 -220.737 259.768 -1508.62 ENERGY: 117 2190.2825 5787.7188 6590.0191 56.5769 -73125.7968 -859.2194 0.0000 0.0000 0.0000 -59360.4189 0.0000 -59360.4189 -59360.4189 0.0000 -1501.7984 -1937.7837 329585.6008 -1501.7984 -1937.7837 PRESSURE: 118 -1906.28 -286.282 -142.597 -286.282 -1917.61 224.406 -142.597 224.406 -1256.73 GPRESSURE: 118 -2206.25 -191.031 -133.461 -280.52 -2353.12 213.386 -227.797 257.871 -1546.47 ENERGY: 118 2160.4781 5725.3462 6583.6482 48.1165 -73266.0043 -932.4112 0.0000 0.0000 0.0000 -59680.8265 0.0000 -59680.8265 -59680.8265 0.0000 -1693.5403 -2035.2796 329585.6008 -1693.5403 -2035.2796 PRESSURE: 119 -2323.02 -278.586 -103.519 -278.586 -2437.81 281.994 -103.519 281.994 -1585.28 GPRESSURE: 119 -2369.56 -191.292 -170.769 -278.632 -2539.83 235.535 -251.697 288.018 -1592.14 ENERGY: 119 2335.6249 5717.6835 6578.0525 37.8807 -73546.2873 -989.3583 0.0000 0.0000 0.0000 -59866.4039 0.0000 -59866.4039 -59866.4039 0.0000 -2115.3693 -2167.1779 329585.6008 -2115.3693 -2167.1779 PRESSURE: 120 -3290.1 -478.518 -79.2556 -478.518 -3116.1 428.599 -79.2556 428.599 -2446.15 GPRESSURE: 120 -2405.79 -580.574 -186.058 -650.183 -1618.76 164.625 -313.021 341.664 -1491.84 Info: Benchmark time: 1 CPUs 0.426202 s/step 4.93289 days/ns 2545.85 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 3653.8199 6113.7521 6594.8144 44.8213 -74106.4072 -551.2771 0.0000 0.0000 0.0000 -58250.4766 0.0000 -58250.4766 -58250.4766 0.0000 -2950.7827 -1838.7962 329585.6008 -2950.7827 -1838.7962 LINE MINIMIZER BRACKET: DX 0.000523112 0.00104622 DU -185.577 1615.93 DUDX -920749 205359 3.71957e+06 PRESSURE: 121 -2239.97 -280.614 -109.012 -280.614 -2339.82 269.574 -109.012 269.574 -1518.8 GPRESSURE: 121 -2341.65 -192.533 -162.89 -279.735 -2514.44 229.314 -245.855 280.455 -1586.34 ENERGY: 121 2279.7995 5707.7902 6578.2805 39.0842 -73494.9447 -986.2725 0.0000 0.0000 0.0000 -59876.2629 0.0000 -59876.2629 -59876.2629 0.0000 -2032.8656 -2147.4809 329585.6008 -2032.8656 -2147.4809 LINE MINIMIZER BRACKET: DX 0.000427216 9.58959e-05 DU -195.436 9.85892 DUDX -920749 186.212 205359 LINE MINIMIZER REDUCING GRADIENT FROM 1.51294e+06 TO 1512.94 PRESSURE: 122 -2723.23 -284.286 -159.124 -284.286 -2910.62 272.246 -159.124 272.246 -2092.28 GPRESSURE: 122 -2486.8 -223.486 -212.369 -287.515 -2719.65 223.805 -281.586 270.163 -1801.44 ENERGY: 122 2249.7185 5564.2195 6563.9562 39.2235 -73773.6043 -1088.4985 0.0000 0.0000 0.0000 -60444.9852 0.0000 -60444.9852 -60444.9852 0.0000 -2575.3748 -2335.9631 329585.6008 -2575.3748 -2335.9631 PRESSURE: 123 -3263.01 -280.031 -227.369 -280.031 -3508.28 290.826 -227.369 290.826 -2720.84 GPRESSURE: 123 -2620.38 -241.086 -276.749 -285.21 -2885.82 235.711 -335.411 276.756 -2011.73 ENERGY: 123 2436.8814 5521.1146 6552.8541 44.6283 -74052.4733 -1142.8668 0.0000 0.0000 0.0000 -60639.8615 0.0000 -60639.8615 -60639.8615 0.0000 -3164.0453 -2505.9750 329585.6008 -3164.0453 -2505.9750 PRESSURE: 124 -4517.9 -266.476 -420.35 -266.476 -4773.05 352.535 -420.35 352.535 -4124.94 GPRESSURE: 124 -2866.85 -269.256 -447.104 -286.219 -3067.63 271.2 -501.34 310.571 -2391.46 ENERGY: 124 3468.1418 5747.6919 6541.6775 78.6389 -74611.1256 -1097.2211 0.0000 0.0000 0.0000 -59872.1965 0.0000 -59872.1965 -59872.1965 0.0000 -4471.9635 -2775.3133 329585.6008 -4471.9635 -2775.3133 LINE MINIMIZER BRACKET: DX 0.000512456 0.00102491 DU -194.876 767.665 DUDX -746072 -12454.6 1.53932e+06 PRESSURE: 125 -3378.05 -278.62 -243.287 -278.62 -3631.46 296.043 -243.287 296.043 -2853.27 GPRESSURE: 125 -2646.27 -243.667 -291.377 -284.263 -2914.73 239.511 -348.43 279.596 -2053.37 ENERGY: 125 2500.4333 5524.9944 6551.0443 46.5111 -74108.3374 -1148.2114 0.0000 0.0000 0.0000 -60633.5657 0.0000 -60633.5657 -60633.5657 0.0000 -3287.5950 -2538.1231 329585.6008 -3287.5950 -2538.1231 LINE MINIMIZER BRACKET: DX 0.000512456 0.000102491 DU -194.876 6.29579 DUDX -746072 -12454.6 136319 PRESSURE: 126 -3274.37 -279.893 -228.926 -279.893 -3520.53 291.322 -228.926 291.322 -2733.97 GPRESSURE: 126 -2622.94 -241.351 -278.186 -285.115 -2888.76 236.069 -336.678 277.015 -2015.89 ENERGY: 126 2442.8443 5521.3133 6552.6668 44.8034 -74058.0396 -1143.4860 0.0000 0.0000 0.0000 -60639.8979 0.0000 -60639.8979 -60639.8979 0.0000 -3176.2924 -2509.1979 329585.6008 -3176.2924 -2509.1979 LINE MINIMIZER BRACKET: DX 1.02491e-05 9.22422e-05 DU -0.0363421 6.33213 DUDX -12454.6 2383.67 136319 PRESSURE: 127 -3272.07 -279.918 -228.61 -279.918 -3518.06 291.223 -228.61 291.223 -2731.32 GPRESSURE: 127 -2622.41 -241.296 -277.895 -285.131 -2888.16 235.997 -336.42 276.963 -2015.04 ENERGY: 127 2441.6388 5521.2700 6552.7043 44.7680 -74056.9122 -1143.3630 0.0000 0.0000 0.0000 -60639.8943 0.0000 -60639.8943 -60639.8943 0.0000 -3173.8192 -2508.5404 329585.6008 -3173.8192 -2508.5404 LINE MINIMIZER BRACKET: DX 2.06007e-06 9.22422e-05 DU -0.0036151 6.33213 DUDX -599.41 2383.67 136319 LINE MINIMIZER REDUCING GRADIENT FROM 1.7069e+06 TO 1706.9 PRESSURE: 128 -3369.76 -312.02 -176.396 -312.02 -3633.37 216.499 -176.396 216.499 -2721.23 GPRESSURE: 128 -2739.51 -279.463 -206.91 -309.405 -3020.87 176.069 -256.847 209.984 -2005.2 ENERGY: 128 2334.8941 5344.6738 6538.9132 38.2593 -74218.4270 -1203.2217 0.0000 0.0000 0.0000 -61164.9083 0.0000 -61164.9083 -61164.9083 0.0000 -3241.4533 -2588.5281 329585.6008 -3241.4533 -2588.5281 PRESSURE: 129 -3519.21 -336.497 -140.5 -336.497 -3773.44 147.452 -140.5 147.452 -2750.96 GPRESSURE: 129 -2853.23 -310.253 -150.563 -324.778 -3120.13 114.748 -202.125 143.103 -1963.23 ENERGY: 129 2381.9403 5241.1160 6530.2151 34.8311 -74379.7886 -1218.2538 0.0000 0.0000 0.0000 -61409.9398 0.0000 -61409.9398 -61409.9398 0.0000 -3347.8668 -2645.5283 329585.6008 -3347.8668 -2645.5283 PRESSURE: 130 -3936.2 -401.751 -28.4197 -401.751 -3965.01 -149.098 -28.4197 -149.098 -2408.17 GPRESSURE: 130 -3076.81 -418.401 240.931 -240.551 -2976.36 -825.724 -276.631 -305.713 -263.798 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2872.0654 5243.2791 6530.3251 37.6572 -74701.5498 -836.9700 0.0000 0.0000 0.0000 -60855.1931 0.0000 -60855.1931 -60855.1931 0.0000 -3436.4621 -2105.6554 329585.6008 -3436.4621 -2105.6554 LINE MINIMIZER BRACKET: DX 0.000400788 0.000801576 DU -245.032 554.747 DUDX -961611 -255722 2.34375e+06 PRESSURE: 131 -3568.06 -341.856 -132.742 -341.856 -3814.08 128.946 -132.742 128.946 -2759.64 GPRESSURE: 131 -2883.25 -317.647 -136.109 -326.768 -3139.11 93.7408 -191.985 122.929 -1933.74 ENERGY: 131 2419.3411 5225.3813 6528.9610 34.4375 -74423.2887 -1211.7041 0.0000 0.0000 0.0000 -61426.8719 0.0000 -61426.8719 -61426.8719 0.0000 -3380.5931 -2652.0353 329585.6008 -3380.5931 -2652.0353 LINE MINIMIZER BRACKET: DX 0.000108136 0.00069344 DU -16.9321 571.679 DUDX -255722 -56016.8 2.34375e+06 PRESSURE: 132 -3601.11 -345.099 -127.968 -345.099 -3840.31 116.731 -127.968 116.731 -2763.58 GPRESSURE: 132 -2902.24 -322.331 -126.381 -327.377 -3148.88 77.5132 -186.748 108.737 -1906.65 ENERGY: 132 2448.5410 5217.9533 6528.4155 34.3069 -74451.1597 -1204.2260 0.0000 0.0000 0.0000 -61426.1691 0.0000 -61426.1691 -61426.1691 0.0000 -3401.6651 -2652.5879 329585.6008 -3401.6651 -2652.5879 LINE MINIMIZER BRACKET: DX 0.000108136 6.9344e-05 DU -16.9321 0.702824 DUDX -255722 -56016.8 76796.9 PRESSURE: 133 -3581.88 -343.25 -130.691 -343.25 -3825.16 123.833 -130.691 123.833 -2761.49 GPRESSURE: 133 -2891.31 -319.636 -132.039 -327.104 -3143.47 87.2151 -189.618 117.081 -1923.17 ENERGY: 133 2431.2150 5221.9840 6528.7056 34.3705 -74435.0700 -1208.8824 0.0000 0.0000 0.0000 -61427.6774 0.0000 -61427.6774 -61427.6774 0.0000 -3389.5092 -2652.6491 329585.6008 -3389.5092 -2652.6491 LINE MINIMIZER BRACKET: DX 2.93598e-05 3.99842e-05 DU -0.805487 1.50831 DUDX -56016.8 -343.851 76796.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.51493e+06 TO 1514.93 PRESSURE: 134 -3350.14 -337.218 -108.397 -337.218 -3581.34 102.056 -108.397 102.056 -2468.57 GPRESSURE: 134 -3014.29 -326.847 -95.5981 -317.213 -3236.42 40.2229 -178.412 91.8699 -1900.07 ENERGY: 134 2264.5095 5061.8072 6521.9999 31.7931 -74479.9204 -1215.7588 0.0000 0.0000 0.0000 -61815.5695 0.0000 -61815.5695 -61815.5695 0.0000 -3133.3516 -2716.9282 329585.6008 -3133.3516 -2716.9282 PRESSURE: 135 -3151.53 -335.969 -78.1005 -335.969 -3366.73 83.4342 -78.1005 83.4342 -2162.56 GPRESSURE: 135 -3116.61 -347.078 -15.4792 -303.409 -3293.75 -51.9105 -170.257 59.2181 -1728.66 ENERGY: 135 2198.4149 4983.9588 6517.2407 30.7395 -74524.8978 -1157.8768 0.0000 0.0000 0.0000 -61952.4207 0.0000 -61952.4207 -61952.4207 0.0000 -2893.6053 -2713.0073 329585.6008 -2893.6053 -2713.0073 PRESSURE: 136 -2757.89 -383.499 112.094 -383.499 -2868.64 -76.8838 112.094 -76.8838 -1210.04 GPRESSURE: 136 -3178.09 -506.057 795.507 -181.592 -3075.68 -916.158 -218.632 -248.42 200.231 ENERGY: 136 2424.1896 5081.2649 6513.8967 42.7199 -74615.0021 -625.2257 0.0000 0.0000 0.0000 -61178.1567 0.0000 -61178.1567 -61178.1567 0.0000 -2278.8582 -2017.8489 329585.6008 -2278.8582 -2017.8489 LINE MINIMIZER BRACKET: DX 0.000396236 0.000792472 DU -136.851 774.264 DUDX -679857 12283.7 2.24512e+06 PRESSURE: 137 -3170.09 -335.653 -81.8522 -335.653 -3387.36 85.706 -81.8522 85.706 -2194.87 GPRESSURE: 137 -3107.48 -344.109 -26.9692 -305.151 -3290.35 -38.6023 -170.742 63.6814 -1756.45 ENERGY: 137 2200.1392 4987.8753 6517.6333 30.7373 -74520.3505 -1167.3810 0.0000 0.0000 0.0000 -61951.3465 0.0000 -61951.3465 -61951.3465 0.0000 -2917.4411 -2718.0900 329585.6008 -2917.4411 -2718.0900 LINE MINIMIZER BRACKET: DX 3.96236e-05 0.000792472 DU -1.07425 774.264 DUDX -63698.2 12283.7 2.24512e+06 PRESSURE: 138 -3154.42 -335.915 -78.6958 -335.915 -3369.93 83.7982 -78.6958 83.7982 -2167.64 GPRESSURE: 138 -3115.22 -346.602 -17.3369 -303.694 -3293.26 -49.7531 -170.321 59.9392 -1733.2 ENERGY: 138 2198.6092 4984.5126 6517.3006 30.7372 -74524.1903 -1159.4226 0.0000 0.0000 0.0000 -61952.4533 0.0000 -61952.4533 -61952.4533 0.0000 -2897.3302 -2713.8915 329585.6008 -2897.3302 -2713.8915 LINE MINIMIZER BRACKET: DX 3.34461e-05 6.17749e-06 DU -1.10687 0.0326161 DUDX -63698.2 317.02 12283.7 LINE MINIMIZER REDUCING GRADIENT FROM 3.0486e+06 TO 3048.6 PRESSURE: 139 -2989.54 -302.866 -87.8304 -302.866 -3248.64 129.242 -87.8304 129.242 -2201.19 GPRESSURE: 139 -3210.37 -336.363 -43.1438 -285.912 -3443.89 79.1279 -144.207 137.62 -2199.36 ENERGY: 139 2140.9394 4966.8900 6511.4432 38.7826 -74627.4303 -1235.2390 0.0000 0.0000 0.0000 -62204.6141 0.0000 -62204.6141 -62204.6141 0.0000 -2813.1266 -2951.2069 329585.6008 -2813.1266 -2951.2069 PRESSURE: 140 -2856.87 -254.706 -101.682 -254.706 -3152.58 151.855 -101.682 151.855 -2264.09 GPRESSURE: 140 -3225.2 -313.53 -54.2391 -216.053 -3511.39 131.656 -142.306 172.554 -2528.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2221.9459 5075.0708 6515.6662 115.2978 -74730.2030 -1206.7870 0.0000 0.0000 0.0000 -62009.0093 0.0000 -62009.0093 -62009.0093 0.0000 -2757.8470 -3088.5024 329585.6008 -2757.8470 -3088.5024 LINE MINIMIZER BRACKET: DX 0.000327333 0.000327333 DU -252.161 195.605 DUDX -3.0486e+06 -120565 1.23496e+06 PRESSURE: 141 -2975.84 -299.165 -88.5316 -299.165 -3238.02 132.585 -88.5316 132.585 -2205.21 GPRESSURE: 141 -3217.06 -335.152 -44.6497 -282.068 -3454.52 86.8666 -142.424 143.01 -2236.37 ENERGY: 141 2142.5883 4972.9923 6511.5652 41.4775 -74637.7334 -1237.1719 0.0000 0.0000 0.0000 -62206.2821 0.0000 -62206.2821 -62206.2821 0.0000 -2806.3567 -2969.3180 329585.6008 -2806.3567 -2969.3180 LINE MINIMIZER BRACKET: DX 3.27333e-05 0.0002946 DU -1.66795 197.273 DUDX -120565 19957.5 1.23496e+06 PRESSURE: 142 -2977.77 -299.7 -88.4455 -299.7 -3239.5 132.127 -88.4455 132.127 -2204.63 GPRESSURE: 142 -3216.18 -335.335 -44.4612 -282.645 -3453.08 85.8194 -142.679 142.274 -2231.25 ENERGY: 142 2142.2726 4972.0553 6511.5346 41.0557 -74636.2909 -1236.9611 0.0000 0.0000 0.0000 -62206.3338 0.0000 -62206.3338 -62206.3338 0.0000 -2807.2984 -2966.8372 329585.6008 -2807.2984 -2966.8372 LINE MINIMIZER BRACKET: DX 2.81271e-05 4.60616e-06 DU -1.71962 0.0516768 DUDX -120565 -122.891 19957.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.84018e+06 TO 1840.18 PRESSURE: 143 -3070.01 -296.594 -92.0258 -296.594 -3330.46 122.148 -92.0258 122.148 -2323.52 GPRESSURE: 143 -3266.02 -331.657 -69.2629 -288.427 -3516.93 93.4374 -133.408 125.998 -2369.65 ENERGY: 143 2096.1116 4939.0242 6507.2082 43.4315 -74742.5606 -1286.9751 0.0000 0.0000 0.0000 -62443.7601 0.0000 -62443.7601 -62443.7601 0.0000 -2908.0005 -3050.8677 329585.6008 -2908.0005 -3050.8677 PRESSURE: 144 -3170.86 -298.883 -94.8245 -298.883 -3424.56 115.011 -94.8245 115.011 -2445.56 GPRESSURE: 144 -3307.84 -333.995 -83.8919 -295.788 -3565.1 88.9867 -127.045 109.691 -2472.56 ENERGY: 144 2093.0461 4923.6833 6504.6170 48.7743 -74848.6934 -1316.9384 0.0000 0.0000 0.0000 -62595.5111 0.0000 -62595.5111 -62595.5111 0.0000 -3013.6604 -3115.1652 329585.6008 -3013.6604 -3115.1652 PRESSURE: 145 -3400.83 -310.845 -103.127 -310.845 -3644.55 109.678 -103.127 109.678 -2723.73 GPRESSURE: 145 -3366.45 -345.272 -104.549 -311.82 -3640.58 76.3577 -119.254 83.2368 -2648.54 ENERGY: 145 2215.6138 4946.0085 6502.0659 76.5620 -75060.9122 -1335.6316 0.0000 0.0000 0.0000 -62656.2936 0.0000 -62656.2936 -62656.2936 0.0000 -3256.3692 -3218.5248 329585.6008 -3256.3692 -3218.5248 PRESSURE: 146 -3984.05 -341.592 -141.409 -341.592 -4249.45 119.297 -141.409 119.297 -3423.04 GPRESSURE: 146 -3394.89 -373.567 -151.283 -336.581 -3749.19 64.4742 -124.434 40.6161 -2963.8 ENERGY: 146 2971.7116 5208.5666 6493.0420 152.5942 -75484.4070 -1230.4341 0.0000 0.0000 0.0000 -61888.9267 0.0000 -61888.9267 -61888.9267 0.0000 -3885.5133 -3369.2930 329585.6008 -3885.5133 -3369.2930 LINE MINIMIZER BRACKET: DX 0.000405083 0.000810165 DU -60.7825 767.367 DUDX -547515 247319 1.64201e+06 PRESSURE: 147 -3325.25 -306.272 -99.4879 -306.272 -3570.68 110.346 -99.4879 110.346 -2631.37 GPRESSURE: 147 -3351.98 -341.137 -98.2559 -306.658 -3619.1 80.0936 -120.533 90.7595 -2595.28 ENERGY: 147 2159.1259 4931.5483 6502.3629 64.7915 -74994.9040 -1334.9832 0.0000 0.0000 0.0000 -62672.0586 0.0000 -62672.0586 -62672.0586 0.0000 -3175.7668 -3188.7861 329585.6008 -3175.7668 -3188.7861 LINE MINIMIZER BRACKET: DX 0.000279023 0.00012606 DU -76.5475 15.765 DUDX -547515 1994.26 247319 PRESSURE: 148 -3308.94 -305.379 -98.8884 -305.379 -3555.03 110.56 -98.8884 110.56 -2611.68 GPRESSURE: 148 -3348.24 -340.309 -96.9321 -305.56 -3614.14 80.9232 -121.045 92.4449 -2583.46 ENERGY: 148 2148.8606 4929.2606 6502.4773 62.5865 -74980.2748 -1334.2334 0.0000 0.0000 0.0000 -62671.3232 0.0000 -62671.3232 -62671.3232 0.0000 -3158.5501 -3181.9455 329585.6008 -3158.5501 -3181.9455 LINE MINIMIZER BRACKET: DX 2.79023e-05 0.00012606 DU -0.735392 15.765 DUDX -53193.9 1994.26 247319 PRESSURE: 149 -3323.61 -306.174 -99.4316 -306.174 -3569.12 110.364 -99.4316 110.364 -2629.4 GPRESSURE: 149 -3351.62 -341.047 -98.1294 -306.541 -3618.62 80.1745 -120.588 90.9256 -2594.11 ENERGY: 149 2158.0629 4931.3046 6502.3733 64.5643 -74993.4494 -1334.9183 0.0000 0.0000 0.0000 -62672.0625 0.0000 -62672.0625 -62672.0625 0.0000 -3174.0446 -3188.1161 329585.6008 -3174.0446 -3188.1161 LINE MINIMIZER BRACKET: DX 2.5112e-05 2.79023e-06 DU -0.739335 0.00394285 DUDX -53193.9 -3512.23 1994.26 LINE MINIMIZER REDUCING GRADIENT FROM 1.40329e+06 TO 1403.29 PRESSURE: 150 -3641.1 -326.202 -128.723 -326.202 -3911.54 108.633 -128.723 108.633 -2925.34 GPRESSURE: 150 -3443.14 -356.432 -136.745 -329.557 -3736.91 80.5202 -144.926 71.5368 -2730.58 TIMING: 150 CPU: 63.7301, 0.419197/step Wall: 63.7301, 0.419197/step, 0.448308 hours remaining, 2545.847656 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: 150 2203.2915 4828.1631 6486.6049 34.6855 -75229.4852 -1388.8149 0.0000 0.0000 0.0000 -63065.5551 0.0000 -63065.5551 -63065.5551 0.0000 -3492.6614 -3303.5440 329585.6008 -3492.6614 -3303.5440 PRESSURE: 151 -3984.96 -332.915 -169.63 -332.915 -4272.79 103.586 -169.63 103.586 -3278.05 GPRESSURE: 151 -3508.47 -359.947 -179.652 -330.927 -3826.69 83.6416 -183.119 46.4151 -2852.44 ENERGY: 151 2360.0059 4816.7163 6477.7405 31.4097 -75466.0777 -1402.0360 0.0000 0.0000 0.0000 -63182.2413 0.0000 -63182.2413 -63182.2413 0.0000 -3845.2692 -3395.8682 329585.6008 -3845.2692 -3395.8682 PRESSURE: 152 -4757.27 -299.191 -299.225 -299.191 -5064.45 60.7869 -299.225 60.7869 -4145.56 GPRESSURE: 152 -3580.89 -315.081 -293.196 -271.811 -3935.44 84.9594 -310.801 -5.12686 -3095.03 ENERGY: 152 2965.5589 5061.2078 6466.8844 44.2931 -75940.4356 -1313.8349 0.0000 0.0000 0.0000 -62716.3262 0.0000 -62716.3262 -62716.3262 0.0000 -4655.7609 -3537.1208 329585.6008 -4655.7609 -3537.1208 LINE MINIMIZER BRACKET: DX 0.000398906 0.000797811 DU -116.686 465.915 DUDX -615946 20765.4 1.08174e+06 PRESSURE: 153 -3949.18 -332.764 -164.958 -332.764 -4235.62 104.344 -164.958 104.344 -3240.15 GPRESSURE: 153 -3502.73 -360.045 -175.01 -331.535 -3818.74 83.3068 -178.702 49.2052 -2840.33 ENERGY: 153 2339.6523 4813.4570 6478.4070 31.3297 -75442.4289 -1402.2831 0.0000 0.0000 0.0000 -63181.8659 0.0000 -63181.8659 -63181.8659 0.0000 -3808.3167 -3387.2659 329585.6008 -3808.3167 -3387.2659 LINE MINIMIZER BRACKET: DX 3.98906e-05 0.000797811 DU -0.37538 465.915 DUDX -40500.5 20765.4 1.08174e+06 PRESSURE: 154 -3972.61 -332.885 -168.004 -332.885 -4259.96 103.837 -168.004 103.837 -3264.97 GPRESSURE: 154 -3506.51 -360.001 -178.043 -331.164 -3823.97 83.5094 -181.58 47.3653 -2848.3 ENERGY: 154 2352.8900 4815.4826 6477.9651 31.3746 -75457.9432 -1402.1599 0.0000 0.0000 0.0000 -63182.3908 0.0000 -63182.3908 -63182.3908 0.0000 -3832.5148 -3392.9257 329585.6008 -3832.5148 -3392.9257 LINE MINIMIZER BRACKET: DX 2.61652e-05 1.37253e-05 DU -0.524899 0.149518 DUDX -40500.5 -279.992 20765.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.29613e+06 TO 1296.13 PRESSURE: 155 -4006.38 -313.6 -194.149 -313.6 -4339.4 81.3264 -194.149 81.3264 -3412.19 GPRESSURE: 155 -3520.81 -342.658 -201.925 -302.554 -3878.32 77.5813 -199.772 27.5691 -2972.91 ENERGY: 155 2290.1613 4742.6462 6468.8027 36.0845 -75605.0567 -1421.4708 0.0000 0.0000 0.0000 -63488.8328 0.0000 -63488.8328 -63488.8328 0.0000 -3919.3244 -3457.3462 329585.6008 -3919.3244 -3457.3462 PRESSURE: 156 -4056.03 -281.784 -218.121 -281.784 -4457.43 41.3803 -218.121 41.3803 -3566.05 GPRESSURE: 156 -3510.87 -314.506 -218.346 -257.083 -3927.45 56.1179 -214.789 -12.9274 -3052.58 ENERGY: 156 2362.0874 4730.6370 6462.9969 48.1773 -75752.5440 -1391.1824 0.0000 0.0000 0.0000 -63539.8277 0.0000 -63539.8277 -63539.8277 0.0000 -4026.5048 -3496.9654 329585.6008 -4026.5048 -3496.9654 PRESSURE: 157 -4033 -146.033 -191.633 -146.033 -4772.76 -83.5403 -191.633 -83.5403 -3840.08 GPRESSURE: 157 -3229.68 -205.118 -158.488 -63.4705 -3980.85 -11.1074 -137.52 -151.429 -3049.66 ENERGY: 157 2927.5403 4878.6818 6456.5468 117.9115 -76047.5553 -1078.3186 0.0000 0.0000 0.0000 -62745.1935 0.0000 -62745.1935 -62745.1935 0.0000 -4215.2796 -3420.0633 329585.6008 -4215.2796 -3420.0633 LINE MINIMIZER BRACKET: DX 0.000369566 0.000739133 DU -50.9948 794.634 DUDX -488455 225717 2.05845e+06 PRESSURE: 158 -4040.01 -293.425 -211.241 -293.425 -4416.91 55.2324 -211.241 55.2324 -3517.21 GPRESSURE: 158 -3517.71 -324.785 -214.285 -273.487 -3912.92 63.8463 -211.177 1.18063 -3031.58 ENERGY: 158 2325.1060 4727.9144 6464.3696 43.2645 -75706.7697 -1406.2574 0.0000 0.0000 0.0000 -63552.3725 0.0000 -63552.3725 -63552.3725 0.0000 -3991.3792 -3487.4041 329585.6008 -3991.3792 -3487.4041 LINE MINIMIZER BRACKET: DX 0.000254888 0.000114678 DU -63.5397 12.5449 DUDX -488455 -4877.26 225717 PRESSURE: 159 -4041.64 -292.348 -211.973 -292.348 -4420.83 53.931 -211.973 53.931 -3522.06 GPRESSURE: 159 -3517.23 -323.833 -214.752 -271.956 -3914.43 63.1389 -211.608 -0.146168 -3033.84 ENERGY: 159 2328.2060 4727.9281 6464.2117 43.6992 -75711.3597 -1404.9986 0.0000 0.0000 0.0000 -63552.3132 0.0000 -63552.3132 -63552.3132 0.0000 -3994.8465 -3488.5005 329585.6008 -3994.8465 -3488.5005 LINE MINIMIZER BRACKET: DX 0.000254888 1.14678e-05 DU -63.5397 0.0592936 DUDX -488455 -4877.26 17693.8 PRESSURE: 160 -4040.41 -293.153 -211.423 -293.153 -4417.86 54.9215 -211.423 54.9215 -3518.39 GPRESSURE: 160 -3517.6 -324.542 -214.403 -273.105 -3913.29 63.6791 -211.287 0.863613 -3032.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2325.8462 4727.9124 6464.3309 43.3689 -75707.8829 -1405.9567 0.0000 0.0000 0.0000 -63552.3811 0.0000 -63552.3811 -63552.3811 0.0000 -3992.2183 -3487.6718 329585.6008 -3992.2183 -3487.6718 LINE MINIMIZER BRACKET: DX 2.7833e-06 8.68451e-06 DU -0.00859722 0.0678909 DUDX -4877.26 592.191 17693.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.08017e+06 TO 1080.17 PRESSURE: 161 -3819.34 -292.245 -204.831 -292.245 -4190.78 58.1996 -204.831 58.1996 -3406.75 GPRESSURE: 161 -3525.57 -333.208 -200.947 -264.952 -3914.37 66.8891 -199.196 7.44329 -3100.03 ENERGY: 161 2239.0587 4633.0854 6457.0402 55.2406 -75752.5315 -1449.7081 0.0000 0.0000 0.0000 -63817.8147 0.0000 -63817.8147 -63817.8147 0.0000 -3805.6253 -3513.3276 329585.6008 -3805.6253 -3513.3276 PRESSURE: 162 -3619.31 -295.678 -206.201 -295.678 -4004.12 68.8137 -206.201 68.8137 -3329.45 GPRESSURE: 162 -3515.72 -348.749 -189.6 -259.788 -3910.28 76.4157 -189.42 21.4747 -3164.01 ENERGY: 162 2243.8206 4590.9633 6451.2233 77.6091 -75797.7918 -1471.2617 0.0000 0.0000 0.0000 -63905.4372 0.0000 -63905.4372 -63905.4372 0.0000 -3650.9599 -3530.0025 329585.6008 -3650.9599 -3530.0025 PRESSURE: 163 -3299.64 -318.777 -234.974 -318.777 -3720.99 147.068 -234.974 147.068 -3254.47 GPRESSURE: 163 -3470.28 -420.062 -180.301 -237.173 -3788.91 158.561 -165.648 143.991 -3251.13 ENERGY: 163 2531.3825 4660.6630 6437.1331 122.7668 -75890.0053 -1432.8555 0.0000 0.0000 0.0000 -63570.9154 0.0000 -63570.9154 -63570.9154 0.0000 -3425.0339 -3503.4387 329585.6008 -3425.0339 -3503.4387 LINE MINIMIZER BRACKET: DX 0.000372118 0.000744237 DU -87.6225 334.522 DUDX -471815 -1951.29 926025 PRESSURE: 164 -3582.4 -296.826 -207.789 -296.826 -3971.41 72.5607 -207.789 72.5607 -3317.67 GPRESSURE: 164 -3512.36 -352.858 -188.037 -258.867 -3907.96 79.9279 -188.026 26.2821 -3175.94 ENERGY: 164 2255.8221 4588.6770 6449.9937 83.1030 -75806.9135 -1472.8658 0.0000 0.0000 0.0000 -63902.1835 0.0000 -63902.1835 -63902.1835 0.0000 -3623.8275 -3532.0861 329585.6008 -3623.8275 -3532.0861 LINE MINIMIZER BRACKET: DX 0.000372118 7.44237e-05 DU -87.6225 3.2537 DUDX -471815 -1951.29 89213.5 PRESSURE: 165 -3615.56 -295.778 -206.33 -295.778 -4000.8 69.1558 -206.33 69.1558 -3328.21 GPRESSURE: 165 -3515.39 -349.135 -189.422 -259.69 -3910.09 76.7327 -189.264 21.9136 -3165.21 ENERGY: 165 2244.8544 4590.6432 6451.1014 78.1508 -75798.7019 -1471.4646 0.0000 0.0000 0.0000 -63905.4167 0.0000 -63905.4167 -63905.4167 0.0000 -3648.1899 -3530.2318 329585.6008 -3648.1899 -3530.2318 LINE MINIMIZER BRACKET: DX 0.000372118 7.44237e-06 DU -87.6225 0.0205506 DUDX -471815 -1951.29 7212.55 PRESSURE: 166 -3618.54 -295.704 -206.238 -295.704 -4003.44 68.8857 -206.238 68.8857 -3329.19 GPRESSURE: 166 -3515.66 -348.834 -189.573 -259.774 -3910.25 76.4826 -189.398 21.5669 -3164.26 ENERGY: 166 2244.0316 4590.8954 6451.1981 77.7211 -75797.9855 -1471.3045 0.0000 0.0000 0.0000 -63905.4439 0.0000 -63905.4439 -63905.4439 0.0000 -3650.3917 -3530.0565 329585.6008 -3650.3917 -3530.0565 LINE MINIMIZER BRACKET: DX 1.54079e-06 5.90158e-06 DU -0.00672251 0.0272731 DUDX -1951.29 -53.4507 7212.55 LINE MINIMIZER REDUCING GRADIENT FROM 958121 TO 958.121 PRESSURE: 167 -3479.43 -300.171 -209.368 -300.171 -3836.2 94.9562 -209.368 94.9562 -3174.76 GPRESSURE: 167 -3556.45 -352.219 -180.255 -253.916 -3924.98 97.2456 -186.397 49.588 -3197.71 ENERGY: 167 2174.6710 4502.6836 6440.0417 67.6599 -75845.2373 -1498.7832 0.0000 0.0000 0.0000 -64158.9642 0.0000 -64158.9642 -64158.9642 0.0000 -3496.7969 -3559.7125 329585.6008 -3496.7969 -3559.7125 PRESSURE: 168 -3359.15 -306.827 -221.676 -306.827 -3683.95 122.145 -221.676 122.145 -3045.7 GPRESSURE: 168 -3582.74 -361.732 -176.033 -246.341 -3906.14 123.973 -189.01 86.6951 -3226.22 ENERGY: 168 2182.9499 4455.8010 6430.8335 64.9273 -75893.2513 -1498.7848 0.0000 0.0000 0.0000 -64257.5244 0.0000 -64257.5244 -64257.5244 0.0000 -3362.9339 -3571.7008 329585.6008 -3362.9339 -3571.7008 PRESSURE: 169 -3162.95 -330.299 -272.228 -330.299 -3378.3 223.606 -272.228 223.606 -2842.67 GPRESSURE: 169 -3578.7 -417.059 -174.322 -204.127 -3606.2 255.434 -189.274 311.77 -3234.2 ENERGY: 169 2429.3349 4482.7985 6417.6673 68.2042 -75991.2327 -1385.5258 0.0000 0.0000 0.0000 -63978.7535 0.0000 -63978.7535 -63978.7535 0.0000 -3127.9708 -3473.0319 329585.6008 -3127.9708 -3473.0319 LINE MINIMIZER BRACKET: DX 0.000359612 0.000719224 DU -98.5602 278.771 DUDX -487133 -60631 867574 PRESSURE: 170 -3337.2 -308.47 -225.184 -308.47 -3654.59 128.355 -225.184 128.355 -3022.79 GPRESSURE: 170 -3586.16 -364.663 -175.647 -244.283 -3896.1 130.914 -189.867 96.8639 -3231.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2193.9110 4451.3359 6429.2170 64.8416 -75902.8849 -1495.1693 0.0000 0.0000 0.0000 -64258.7487 0.0000 -64258.7487 -64258.7487 0.0000 -3338.1942 -3571.0896 329585.6008 -3338.1942 -3571.0896 LINE MINIMIZER BRACKET: DX 7.19224e-05 0.000647301 DU -1.2243 279.995 DUDX -60631 25503.3 867574 PRESSURE: 171 -3343.71 -307.964 -224.095 -307.964 -3663.37 126.431 -224.095 126.431 -3029.57 GPRESSURE: 171 -3585.2 -363.738 -175.75 -244.928 -3899.39 128.734 -189.605 93.6548 -3229.61 ENERGY: 171 2190.2995 4452.5046 6429.6942 64.8548 -75899.9927 -1496.3919 0.0000 0.0000 0.0000 -64259.0315 0.0000 -64259.0315 -64259.0315 0.0000 -3345.5485 -3571.4003 329585.6008 -3345.5485 -3571.4003 LINE MINIMIZER BRACKET: DX 5.0356e-05 2.15664e-05 DU -1.50707 0.282766 DUDX -60631 -393.813 25503.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.12445e+06 TO 1124.45 PRESSURE: 172 -3446.53 -303.22 -235.787 -303.22 -3745.29 114.153 -235.787 114.153 -3072.7 GPRESSURE: 172 -3665.24 -352.208 -175.078 -249.595 -3997.87 120.929 -196.954 84.5984 -3282.04 ENERGY: 172 2110.1011 4404.4072 6419.0235 71.6970 -76023.2660 -1504.2940 0.0000 0.0000 0.0000 -64522.3313 0.0000 -64522.3313 -64522.3313 0.0000 -3421.5067 -3648.3845 329585.6008 -3421.5067 -3648.3845 PRESSURE: 173 -3580.88 -301.368 -253.351 -301.368 -3862.04 95.8361 -253.351 95.8361 -3155.59 GPRESSURE: 173 -3742.75 -344.198 -177.205 -253.387 -4088.06 114.767 -206.005 76.9606 -3336.21 ENERGY: 173 2120.2919 4397.4139 6411.0802 83.3874 -76147.5893 -1496.0353 0.0000 0.0000 0.0000 -64631.4512 0.0000 -64631.4512 -64631.4512 0.0000 -3532.8388 -3722.3416 329585.6008 -3532.8388 -3722.3416 PRESSURE: 174 -3941.5 -303.512 -302.916 -303.512 -4211.06 44.8758 -302.916 44.8758 -3436.32 GPRESSURE: 174 -3888.12 -337.929 -186.814 -258.454 -4254.07 110.196 -223.948 72.836 -3444.72 ENERGY: 174 2413.3864 4503.6144 6399.0060 127.4380 -76399.5022 -1432.0153 0.0000 0.0000 0.0000 -64388.0727 0.0000 -64388.0727 -64388.0727 0.0000 -3862.9622 -3862.3055 329585.6008 -3862.9622 -3862.3055 LINE MINIMIZER BRACKET: DX 0.000311154 0.000622308 DU -109.12 243.379 DUDX -598037 -103821 893761 PRESSURE: 175 -3612.99 -301.285 -257.638 -301.285 -3891.27 91.3996 -257.638 91.3996 -3178 GPRESSURE: 175 -3758.6 -342.95 -177.901 -254.093 -4106.23 113.851 -207.957 75.7978 -3347.75 ENERGY: 175 2133.8983 4401.1113 6409.6611 86.5904 -76173.8150 -1492.3103 0.0000 0.0000 0.0000 -64634.8643 0.0000 -64634.8643 -64634.8643 0.0000 -3560.7524 -3737.5279 329585.6008 -3560.7524 -3737.5279 LINE MINIMIZER BRACKET: DX 6.52728e-05 0.000557035 DU -3.41309 246.792 DUDX -103821 -526.382 893761 LINE MINIMIZER REDUCING GRADIENT FROM 904509 TO 904.509 PRESSURE: 176 -3875.18 -332.887 -250.24 -332.887 -4166.54 55.9896 -250.24 55.9896 -3431.3 GPRESSURE: 176 -3855.8 -372.97 -176.245 -298.222 -4219.76 77.8159 -207.194 46.1431 -3441.37 ENERGY: 176 2146.5725 4362.6675 6399.7296 71.1291 -76346.5433 -1514.0467 0.0000 0.0000 0.0000 -64880.4913 0.0000 -64880.4913 -64880.4913 0.0000 -3824.3382 -3838.9799 329585.6008 -3824.3382 -3838.9799 PRESSURE: 177 -4156.39 -362.09 -243.879 -362.09 -4466.73 21.9408 -243.879 21.9408 -3708.92 GPRESSURE: 177 -3941.5 -403.66 -172.683 -338.791 -4317.52 48.6554 -204.746 23.9761 -3529.79 ENERGY: 177 2215.9794 4354.6328 6392.7349 57.2943 -76520.4818 -1517.5718 0.0000 0.0000 0.0000 -65017.4121 0.0000 -65017.4121 -65017.4121 0.0000 -4110.6792 -3929.6039 329585.6008 -4110.6792 -3929.6039 PRESSURE: 178 -4779.62 -418.946 -243.252 -418.946 -5157.12 -47.9487 -243.252 -47.9487 -4329.16 GPRESSURE: 178 -4087.67 -467.84 -170.57 -420.469 -4493.3 -2.41881 -205.02 -10.8331 -3688.08 ENERGY: 178 2522.1187 4430.8105 6382.8219 37.9550 -76871.2470 -1475.3669 0.0000 0.0000 0.0000 -64972.9078 0.0000 -64972.9078 -64972.9078 0.0000 -4755.3001 -4089.6824 329585.6008 -4755.3001 -4089.6824 LINE MINIMIZER BRACKET: DX 0.000332489 0.000664977 DU -136.921 44.5044 DUDX -574404 -249814 386594 PRESSURE: 179 -4392.46 -384.297 -240.931 -384.297 -4723.84 -5.59029 -240.931 -5.59029 -3944.16 GPRESSURE: 179 -4002.93 -428.311 -170.007 -370.157 -4388.8 27.3774 -203.129 8.8551 -3596.19 ENERGY: 179 2310.0348 4370.0004 6389.0552 48.0839 -76658.3317 -1508.8723 0.0000 0.0000 0.0000 -65050.0296 0.0000 -65050.0296 -65050.0296 0.0000 -4353.4862 -3995.9721 329585.6008 -4353.4862 -3995.9721 LINE MINIMIZER BRACKET: DX 0.000262235 0.000402742 DU -32.6175 77.1219 DUDX -249814 -210.022 386594 LINE MINIMIZER REDUCING GRADIENT FROM 937122 TO 937.122 PRESSURE: 180 -4528.24 -389.922 -227.876 -389.922 -4852.94 -8.83674 -227.876 -8.83674 -4049.32 GPRESSURE: 180 -4078.22 -429.474 -163.797 -380.767 -4445.47 26.6194 -201.88 9.29481 -3631.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2282.9483 4333.4546 6376.9312 34.3752 -76782.1575 -1523.8266 0.0000 0.0000 0.0000 -65278.2747 0.0000 -65278.2747 -65278.2747 0.0000 -4476.8331 -4051.8020 329585.6008 -4476.8331 -4051.8020 PRESSURE: 181 -4676.52 -390.719 -213.237 -390.719 -5009.44 -13.1586 -213.237 -13.1586 -4183.16 GPRESSURE: 181 -4136.07 -427.375 -155.382 -387.553 -4500.37 25.1786 -197.595 6.11927 -3668.86 ENERGY: 181 2308.3813 4326.7575 6367.3898 30.1008 -76906.9773 -1520.5070 0.0000 0.0000 0.0000 -65394.8548 0.0000 -65394.8548 -65394.8548 0.0000 -4623.0376 -4101.7692 329585.6008 -4623.0376 -4101.7692 PRESSURE: 182 -5018.52 -387.022 -192.852 -387.022 -5407.19 -36.513 -192.852 -36.513 -4522.68 GPRESSURE: 182 -4212.79 -416.662 -149.209 -398.845 -4602.92 3.07413 -192.758 -28.9745 -3727.92 ENERGY: 182 2528.4610 4406.6924 6357.4520 35.6499 -77158.8469 -1457.4730 0.0000 0.0000 0.0000 -65288.0646 0.0000 -65288.0646 -65288.0646 0.0000 -4982.7976 -4181.2085 329585.6008 -4982.7976 -4181.2085 LINE MINIMIZER BRACKET: DX 0.000305492 0.000610985 DU -116.58 106.79 DUDX -569872 -195540 558617 PRESSURE: 183 -4761.08 -390.793 -206.087 -390.793 -5103.98 -17.0856 -206.087 -17.0856 -4264.2 GPRESSURE: 183 -4161.49 -426.185 -151.539 -391.094 -4529.19 22.3922 -195.106 1.63447 -3687.51 ENERGY: 183 2343.9456 4335.7209 6363.9713 30.3110 -76973.2653 -1511.6557 0.0000 0.0000 0.0000 -65410.9722 0.0000 -65410.9722 -65410.9722 0.0000 -4709.7518 -4126.0659 329585.6008 -4709.7518 -4126.0659 LINE MINIMIZER BRACKET: DX 0.000161307 0.000449677 DU -16.1174 122.908 DUDX -195540 -3089 558617 PRESSURE: 184 -4785.37 -390.702 -204.285 -390.702 -5131.7 -18.3931 -204.285 -18.3931 -4288 GPRESSURE: 184 -4167.9 -425.725 -150.676 -392.018 -4537.08 21.3274 -194.525 -0.0547139 -3692.51 ENERGY: 184 2356.6734 4339.7837 6363.1041 30.5755 -76991.7476 -1508.2807 0.0000 0.0000 0.0000 -65409.8915 0.0000 -65409.8915 -65409.8915 0.0000 -4735.0251 -4132.4950 329585.6008 -4735.0251 -4132.4950 LINE MINIMIZER BRACKET: DX 0.000161307 4.49677e-05 DU -16.1174 1.0807 DUDX -195540 -3089 50958.1 PRESSURE: 185 -4763.5 -390.784 -205.9 -390.784 -5106.72 -17.2117 -205.9 -17.2117 -4266.55 GPRESSURE: 185 -4162.15 -426.14 -151.446 -391.186 -4529.98 22.2913 -195.043 1.47529 -3688.01 ENERGY: 185 2345.1626 4336.0965 6363.8829 30.3339 -76975.1119 -1511.3364 0.0000 0.0000 0.0000 -65410.9725 0.0000 -65410.9725 -65410.9725 0.0000 -4712.2561 -4126.7142 329585.6008 -4712.2561 -4126.7142 LINE MINIMIZER BRACKET: DX 4.49677e-06 4.04709e-05 DU -0.00028804 1.08099 DUDX -3089 2289.39 50958.1 LINE MINIMIZER REDUCING GRADIENT FROM 752520 TO 752.52 PRESSURE: 186 -4636.43 -376.627 -211.818 -376.627 -4968.98 -27.4892 -211.818 -27.4892 -4144.05 GPRESSURE: 186 -4191.09 -390.597 -159.89 -360.132 -4563.58 4.16357 -197.786 -25.6357 -3724.21 ENERGY: 186 2241.2972 4292.7834 6354.2722 30.5638 -77007.0740 -1519.7635 0.0000 0.0000 0.0000 -65607.9208 0.0000 -65607.9208 -65607.9208 0.0000 -4583.1533 -4159.6269 329585.6008 -4583.1533 -4159.6269 PRESSURE: 187 -4529.92 -363.218 -218.454 -363.218 -4857.57 -36.752 -218.454 -36.752 -4042.52 GPRESSURE: 187 -4217.4 -355.002 -168.137 -330.447 -4597.07 -14.3756 -201.655 -52.3923 -3757.7 ENERGY: 187 2191.2215 4273.6613 6347.1002 33.1787 -77039.4087 -1517.2931 0.0000 0.0000 0.0000 -65711.5401 0.0000 -65711.5401 -65711.5401 0.0000 -4476.6692 -4190.7204 329585.6008 -4476.6692 -4190.7204 PRESSURE: 188 -4377.78 -338.253 -234.88 -338.253 -4710.09 -56.5231 -234.88 -56.5231 -3903.21 GPRESSURE: 188 -4260.89 -281.082 -185.778 -276.266 -4656.14 -58.1357 -213.175 -113.768 -3815.76 ENERGY: 188 2258.9418 4306.7573 6339.5215 44.6679 -77105.8230 -1477.0241 0.0000 0.0000 0.0000 -65632.9587 0.0000 -65632.9587 -65632.9587 0.0000 -4330.3578 -4244.2641 329585.6008 -4330.3578 -4244.2641 LINE MINIMIZER BRACKET: DX 0.000323117 0.000646233 DU -103.619 78.5814 DUDX -465676 -175278 424070 PRESSURE: 189 -4476.78 -355.655 -222.723 -355.655 -4803.96 -42.1217 -222.723 -42.1217 -3992.76 GPRESSURE: 189 -4231.75 -333.78 -173.002 -313.668 -4616.3 -26.0323 -204.444 -68.7786 -3776.4 ENERGY: 189 2187.5505 4273.5987 6343.9868 35.7562 -77058.8275 -1510.5613 0.0000 0.0000 0.0000 -65728.4966 0.0000 -65728.4966 -65728.4966 0.0000 -4424.4985 -4208.1499 329585.6008 -4424.4985 -4208.1499 LINE MINIMIZER BRACKET: DX 0.00019077 0.000455464 DU -16.9565 95.538 DUDX -175278 -1319.08 424070 PRESSURE: 190 -4465.1 -353.878 -223.832 -353.878 -4792.48 -43.4474 -223.832 -43.4474 -3981.92 GPRESSURE: 190 -4234.99 -328.664 -174.217 -309.75 -4620.77 -28.9547 -205.208 -72.851 -3780.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2189.5668 4274.8077 6343.3625 36.4772 -77063.4713 -1508.3483 0.0000 0.0000 0.0000 -65727.6055 0.0000 -65727.6055 -65727.6055 0.0000 -4413.1632 -4212.1380 329585.6008 -4413.1632 -4212.1380 LINE MINIMIZER BRACKET: DX 0.00019077 4.55464e-05 DU -16.9565 0.891169 DUDX -175278 -1319.08 40517.3 PRESSURE: 191 -4475.59 -355.481 -222.833 -355.481 -4802.77 -42.2569 -222.833 -42.2569 -3991.64 GPRESSURE: 191 -4232.08 -333.274 -173.123 -313.279 -4616.73 -26.3258 -204.519 -69.1861 -3776.81 ENERGY: 191 2187.7017 4273.6984 6343.9223 35.8265 -77059.2834 -1510.3508 0.0000 0.0000 0.0000 -65728.4852 0.0000 -65728.4852 -65728.4852 0.0000 -4423.3360 -4208.5426 329585.6008 -4423.3360 -4208.5426 LINE MINIMIZER BRACKET: DX 0.00019077 4.55464e-06 DU -16.9565 0.0113929 DUDX -175278 -1319.08 2861.43 PRESSURE: 192 -4476.57 -355.625 -222.744 -355.625 -4803.75 -42.1462 -222.744 -42.1462 -3992.57 GPRESSURE: 192 -4231.81 -333.692 -173.024 -313.601 -4616.37 -26.0842 -204.458 -68.8499 -3776.47 ENERGY: 192 2187.5758 4273.6156 6343.9756 35.7683 -77058.9048 -1510.5252 0.0000 0.0000 0.0000 -65728.4947 0.0000 -65728.4947 -65728.4947 0.0000 -4424.2959 -4208.2161 329585.6008 -4424.2959 -4208.2161 LINE MINIMIZER BRACKET: DX 0.00019077 7.86279e-07 DU -16.9565 0.00196477 DUDX -175278 -1319.08 -597.452 PRESSURE: 193 -4476.78 -355.655 -222.723 -355.655 -4803.96 -42.1217 -222.723 -42.1217 -3992.76 GPRESSURE: 193 -4231.75 -333.78 -173.002 -313.668 -4616.3 -26.0323 -204.444 -68.7786 -3776.4 ENERGY: 193 2187.5505 4273.5987 6343.9868 35.7562 -77058.8275 -1510.5613 0.0000 0.0000 0.0000 -65728.4966 0.0000 -65728.4966 -65728.4966 0.0000 -4424.4985 -4208.1499 329585.6008 -4424.4985 -4208.1499 LINE MINIMIZER REDUCING GRADIENT FROM 660807 TO 660.807 PRESSURE: 194 -4364.23 -364.278 -223.303 -364.278 -4686.37 -44.3379 -223.303 -44.3379 -3902.1 GPRESSURE: 194 -4260.74 -328.525 -177.078 -313.361 -4644.9 -37.3348 -203.544 -74.0732 -3830.67 ENERGY: 194 2117.6957 4230.0421 6335.5955 33.5748 -77104.8727 -1516.7238 0.0000 0.0000 0.0000 -65904.6884 0.0000 -65904.6884 -65904.6884 0.0000 -4317.5665 -4245.4345 329585.6008 -4317.5665 -4245.4345 PRESSURE: 195 -4271.53 -371.751 -225.54 -371.751 -4587.48 -45.4391 -225.54 -45.4391 -3831.74 GPRESSURE: 195 -4289.48 -322.806 -182.144 -313.328 -4670.95 -48.1067 -204.08 -78.0617 -3886.49 ENERGY: 195 2088.9398 4208.3055 6328.6899 32.6198 -77151.3673 -1515.2996 0.0000 0.0000 0.0000 -66008.1119 0.0000 -66008.1119 -66008.1119 0.0000 -4230.2538 -4282.3060 329585.6008 -4230.2538 -4282.3060 PRESSURE: 196 -4146.32 -381.31 -233.243 -381.31 -4444.81 -43.0683 -233.243 -43.0683 -3752.45 GPRESSURE: 196 -4347.93 -307.193 -194.504 -313.362 -4714.09 -67.1416 -208.399 -79.7675 -4003.88 ENERGY: 196 2151.6155 4232.3278 6318.8580 34.1160 -77246.2409 -1489.3131 0.0000 0.0000 0.0000 -65998.6367 0.0000 -65998.6367 -65998.6367 0.0000 -4114.5244 -4355.3020 329585.6008 -4114.5244 -4355.3020 LINE MINIMIZER BRACKET: DX 0.000321805 0.00064361 DU -103.424 9.47519 DUDX -433945 -209173 239288 PRESSURE: 197 -4203.12 -377.344 -228.624 -377.344 -4512.17 -45.2734 -228.624 -45.2734 -3784.51 GPRESSURE: 197 -4316.58 -316.533 -187.483 -313.375 -4693.19 -57.5298 -205.49 -80.2276 -3940.36 ENERGY: 197 2098.4665 4208.2071 6323.4988 32.7643 -77195.4188 -1507.1274 0.0000 0.0000 0.0000 -66039.6095 0.0000 -66039.6095 -66039.6095 0.0000 -4166.5999 -4316.7090 329585.6008 -4166.5999 -4316.7090 LINE MINIMIZER BRACKET: DX 0.000300645 0.000342965 DU -31.4976 40.9728 DUDX -209173 -28.6635 239288 LINE MINIMIZER REDUCING GRADIENT FROM 776222 TO 776.222 PRESSURE: 198 -4302.23 -360.055 -203.238 -360.055 -4586.73 -32.5173 -203.238 -32.5173 -3877.83 GPRESSURE: 198 -4381.22 -310.003 -173.323 -311.642 -4717.28 -42.4411 -189.251 -47.5197 -4001.46 ENERGY: 198 2078.9462 4188.1431 6314.6964 24.4799 -77322.8748 -1503.1434 0.0000 0.0000 0.0000 -66219.7524 0.0000 -66219.7524 -66219.7524 0.0000 -4255.5968 -4366.6545 329585.6008 -4255.5968 -4366.6545 PRESSURE: 199 -4423.1 -343.334 -181.534 -343.334 -4680.65 -18.9972 -181.534 -18.9972 -3988.34 GPRESSURE: 199 -4446.21 -302.862 -162.694 -315.003 -4731.54 -27.2549 -177.266 -12.5674 -4057.62 ENERGY: 199 2097.1835 4189.4060 6307.5776 21.0711 -77451.3582 -1486.9258 0.0000 0.0000 0.0000 -66323.0459 0.0000 -66323.0459 -66323.0459 0.0000 -4364.0317 -4411.7885 329585.6008 -4364.0317 -4411.7885 PRESSURE: 200 -4724.19 -298.634 -143.824 -298.634 -4894.87 14.9091 -143.824 14.9091 -4265.92 GPRESSURE: 200 -4576.25 -271.157 -147.611 -344.936 -4688.83 6.00981 -166.477 72.9432 -4159.46 TIMING: 200 CPU: 83.7888, 0.401174/step Wall: 83.7888, 0.401174/step, 0.423461 hours remaining, 2545.847656 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: 200 2243.6362 4255.8930 6298.9990 27.1432 -77710.9837 -1405.6847 0.0000 0.0000 0.0000 -66290.9971 0.0000 -66290.9971 -66290.9971 0.0000 -4628.3280 -4474.8440 329585.6008 -4628.3280 -4474.8440 LINE MINIMIZER BRACKET: DX 0.000281737 0.000563474 DU -103.293 32.0488 DUDX -503316 -228616 355781 PRESSURE: 201 -4534.72 -328.331 -165.853 -328.331 -4765.52 -7.02361 -165.853 -7.02361 -4090.19 GPRESSURE: 201 -4498.31 -294.326 -155.862 -322.085 -4730.28 -14.594 -170.611 18.3878 -4099.91 ENERGY: 201 2138.3919 4205.7639 6303.4054 21.6134 -77554.8862 -1463.6346 0.0000 0.0000 0.0000 -66349.3462 0.0000 -66349.3462 -66349.3462 0.0000 -4463.4774 -4442.8332 329585.6008 -4463.4774 -4442.8332 LINE MINIMIZER BRACKET: DX 0.000225608 0.000337866 DU -26.3003 58.3491 DUDX -228616 -3075.85 355781 PRESSURE: 202 -4552.46 -325.856 -163.567 -325.856 -4778.64 -5.06521 -163.567 -5.06521 -4106.52 GPRESSURE: 202 -4506.05 -292.7 -154.915 -323.603 -4728.68 -12.6078 -169.833 23.3641 -4106.09 ENERGY: 202 2146.5760 4209.3904 6302.8885 21.9253 -77570.4312 -1459.2180 0.0000 0.0000 0.0000 -66348.8690 0.0000 -66348.8690 -66348.8690 0.0000 -4479.2072 -4446.9414 329585.6008 -4479.2072 -4446.9414 LINE MINIMIZER BRACKET: DX 0.000225608 3.37866e-05 DU -26.3003 0.47718 DUDX -228616 -3075.85 31307.5 PRESSURE: 203 -4536.48 -328.089 -165.613 -328.089 -4766.85 -6.83765 -165.613 -6.83765 -4091.81 GPRESSURE: 203 -4499.07 -294.17 -155.756 -322.233 -4730.15 -14.4045 -170.52 18.8734 -4100.53 ENERGY: 203 2139.1868 4206.1128 6303.3527 21.6420 -77556.4419 -1463.2048 0.0000 0.0000 0.0000 -66349.3525 0.0000 -66349.3525 -66349.3525 0.0000 -4465.0434 -4443.2529 329585.6008 -4465.0434 -4443.2529 LINE MINIMIZER BRACKET: DX 3.37866e-06 3.04079e-05 DU -0.0062754 0.483455 DUDX -3075.85 353.383 31307.5 LINE MINIMIZER REDUCING GRADIENT FROM 673610 TO 673.61 PRESSURE: 204 -4714.84 -320.044 -152.245 -320.044 -4974.75 -21.8448 -152.245 -21.8448 -4262.55 GPRESSURE: 204 -4552.97 -306.516 -152.461 -315.728 -4788.83 -4.45055 -162.196 27.2046 -4133.19 ENERGY: 204 2153.1725 4195.2025 6297.4342 23.3714 -77712.6922 -1465.1425 0.0000 0.0000 0.0000 -66508.6542 0.0000 -66508.6542 -66508.6542 0.0000 -4650.7153 -4491.6643 329585.6008 -4650.7153 -4491.6643 PRESSURE: 205 -4911.34 -304.743 -137.608 -304.743 -5195.51 -33.8832 -137.608 -33.8832 -4451.38 GPRESSURE: 205 -4607.03 -312.828 -149.605 -311.376 -4835.83 7.8622 -156.196 39.991 -4162.99 ENERGY: 205 2207.5018 4204.0757 6292.6391 27.2489 -77869.7618 -1454.8141 0.0000 0.0000 0.0000 -66593.1104 0.0000 -66593.1104 -66593.1104 0.0000 -4852.7449 -4535.2822 329585.6008 -4852.7449 -4535.2822 PRESSURE: 206 -5358.87 -257.622 -104.338 -257.622 -5694.75 -55.0929 -104.338 -55.0929 -4886.91 GPRESSURE: 206 -4710.54 -317.303 -145.428 -302.471 -4923.73 35.2356 -148.15 72.5823 -4215.35 ENERGY: 206 2440.3569 4283.1111 6286.2181 42.8567 -78186.1978 -1406.2081 0.0000 0.0000 0.0000 -66539.8631 0.0000 -66539.8631 -66539.8631 0.0000 -5313.5099 -4616.5404 329585.6008 -5313.5099 -4616.5404 LINE MINIMIZER BRACKET: DX 0.000293627 0.000587253 DU -84.4562 53.2473 DUDX -413632 -162167 346710 PRESSURE: 207 -5047.08 -291.828 -127.51 -291.828 -5346.57 -40.9879 -127.51 -40.9879 -4582.42 GPRESSURE: 207 -4641.28 -315.006 -147.978 -308.809 -4863.9 16.3182 -153.122 49.4886 -4180.75 ENERGY: 207 2263.9177 4220.4119 6290.1122 31.0194 -77970.8915 -1443.0337 0.0000 0.0000 0.0000 -66608.4639 0.0000 -66608.4639 -66608.4639 0.0000 -4992.0197 -4561.9790 329585.6008 -4992.0197 -4561.9790 LINE MINIMIZER BRACKET: DX 0.000188328 0.000398925 DU -15.3535 68.6009 DUDX -162167 -1196.16 346710 PRESSURE: 208 -5076.79 -288.812 -125.286 -288.812 -5379.62 -42.4224 -125.286 -42.4224 -4611.19 GPRESSURE: 208 -4648.46 -315.343 -147.645 -308.249 -4869.8 18.1826 -152.521 51.6398 -4184.38 ENERGY: 208 2278.0588 4224.9549 6289.6324 31.9586 -77992.3499 -1440.0670 0.0000 0.0000 0.0000 -66607.8122 0.0000 -66607.8122 -66607.8122 0.0000 -5022.5334 -4567.5460 329585.6008 -5022.5334 -4567.5460 LINE MINIMIZER BRACKET: DX 0.000188328 3.98925e-05 DU -15.3535 0.651704 DUDX -162167 -1196.16 33070 PRESSURE: 209 -5050.02 -291.542 -127.278 -291.542 -5349.85 -41.1195 -127.278 -41.1195 -4585.28 GPRESSURE: 209 -4641.99 -315.052 -147.934 -308.764 -4864.49 16.5161 -153.051 49.7138 -4181.12 ENERGY: 209 2265.2972 4220.8491 6290.0633 31.1111 -77973.0326 -1442.7443 0.0000 0.0000 0.0000 -66608.4563 0.0000 -66608.4563 -66608.4563 0.0000 -4995.0503 -4562.5315 329585.6008 -4995.0503 -4562.5315 LINE MINIMIZER BRACKET: DX 0.000188328 3.98925e-06 DU -15.3535 0.00766351 DUDX -162167 -1196.16 2226.8 PRESSURE: 210 -5047.64 -291.776 -127.463 -291.776 -5347.19 -41.0136 -127.463 -41.0136 -4582.97 GPRESSURE: 210 -4641.42 -315.018 -147.967 -308.804 -4864.01 16.3562 -153.106 49.5316 -4180.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2264.1818 4220.4955 6290.1028 31.0370 -77971.2994 -1442.9783 0.0000 0.0000 0.0000 -66608.4606 0.0000 -66608.4606 -66608.4606 0.0000 -4992.5976 -4562.0816 329585.6008 -4992.5976 -4562.0816 LINE MINIMIZER BRACKET: DX 0.000188328 7.65395e-07 DU -15.3535 0.0032947 DUDX -162167 -1196.16 -539.536 PRESSURE: 211 -5047.08 -291.828 -127.51 -291.828 -5346.57 -40.9879 -127.51 -40.9879 -4582.42 GPRESSURE: 211 -4641.28 -315.006 -147.978 -308.809 -4863.9 16.3182 -153.122 49.4886 -4180.75 ENERGY: 211 2263.9177 4220.4119 6290.1122 31.0194 -77970.8915 -1443.0337 0.0000 0.0000 0.0000 -66608.4639 0.0000 -66608.4639 -66608.4639 0.0000 -4992.0197 -4561.9790 329585.6008 -4992.0197 -4561.9790 LINE MINIMIZER REDUCING GRADIENT FROM 614770 TO 614.77 PRESSURE: 212 -5036.12 -290.273 -118.404 -290.273 -5342.72 -47.398 -118.404 -47.398 -4571.27 GPRESSURE: 212 -4643.4 -327.265 -145.89 -316.194 -4865.77 5.28039 -150.342 37.6261 -4179.55 ENERGY: 212 2236.5343 4189.2881 6284.4999 30.4114 -78067.2225 -1430.1842 0.0000 0.0000 0.0000 -66756.6730 0.0000 -66756.6730 -66756.6730 0.0000 -4983.3700 -4562.9045 329585.6008 -4983.3700 -4562.9045 PRESSURE: 213 -5042.22 -287.329 -110.749 -287.329 -5357.75 -54.0868 -110.749 -54.0868 -4578.32 GPRESSURE: 213 -4643.89 -340.389 -144.278 -324.247 -4868 -5.27496 -148.007 28.0982 -4177.05 ENERGY: 213 2243.2637 4178.9594 6279.6115 30.2311 -78164.2692 -1410.1906 0.0000 0.0000 0.0000 -66842.3940 0.0000 -66842.3940 -66842.3940 0.0000 -4992.7617 -4562.9819 329585.6008 -4992.7617 -4562.9819 PRESSURE: 214 -5101.98 -277.454 -99.7306 -277.454 -5445.55 -67.8657 -99.7306 -67.8657 -4646.77 GPRESSURE: 214 -4634.72 -370.511 -143.546 -341.713 -4874.93 -24.162 -143.984 17.258 -4164.96 ENERGY: 214 2363.4840 4220.5079 6271.9698 31.2865 -78360.2048 -1347.6723 0.0000 0.0000 0.0000 -66820.6289 0.0000 -66820.6289 -66820.6289 0.0000 -5064.7680 -4558.2032 329585.6008 -5064.7680 -4558.2032 LINE MINIMIZER BRACKET: DX 0.000291761 0.000583523 DU -85.721 21.7651 DUDX -401879 -185348 264355 PRESSURE: 215 -5059.82 -283.838 -105.443 -283.838 -5384.91 -59.8427 -105.443 -59.8427 -4598.18 GPRESSURE: 215 -4642.29 -352.155 -143.434 -331.297 -4870.44 -13.6084 -146.227 22.1018 -4173.63 ENERGY: 215 2275.6521 4186.2216 6276.0846 30.4284 -78245.5980 -1387.9833 0.0000 0.0000 0.0000 -66865.1945 0.0000 -66865.1945 -66865.1945 0.0000 -5014.3046 -4562.1212 329585.6008 -5014.3046 -4562.1212 LINE MINIMIZER BRACKET: DX 0.000242883 0.000340639 DU -22.8006 44.5656 DUDX -185348 -1287.95 264355 PRESSURE: 216 -5063.18 -283.296 -104.814 -283.296 -5389.89 -60.614 -104.814 -60.614 -4602 GPRESSURE: 216 -4641.89 -353.902 -143.398 -332.327 -4870.93 -14.6895 -146.025 21.4596 -4173.03 ENERGY: 216 2282.1828 4188.3881 6275.6293 30.4827 -78257.0791 -1384.4484 0.0000 0.0000 0.0000 -66864.8446 0.0000 -66864.8446 -66864.8446 0.0000 -5018.3550 -4561.9485 329585.6008 -5018.3550 -4561.9485 LINE MINIMIZER BRACKET: DX 0.000242883 3.40639e-05 DU -22.8006 0.349988 DUDX -185348 -1287.95 24855.6 PRESSURE: 217 -5060.15 -283.783 -105.375 -283.783 -5385.4 -59.9203 -105.375 -59.9203 -4598.55 GPRESSURE: 217 -4642.26 -352.327 -143.426 -331.398 -4870.49 -13.7176 -146.203 22.0366 -4173.56 ENERGY: 217 2276.2829 4186.4256 6276.0386 30.4336 -78246.7446 -1387.6345 0.0000 0.0000 0.0000 -66865.1985 0.0000 -66865.1985 -66865.1985 0.0000 -5014.6976 -4562.1040 329585.6008 -5014.6976 -4562.1040 LINE MINIMIZER BRACKET: DX 3.40639e-06 3.06575e-05 DU -0.00395695 0.353945 DUDX -1287.95 1322.56 24855.6 PRESSURE: 218 -5060.05 -283.802 -105.393 -283.802 -5385.28 -59.8985 -105.393 -59.8985 -4598.45 GPRESSURE: 218 -4642.26 -352.286 -143.429 -331.376 -4870.48 -13.6873 -146.21 22.0552 -4173.58 ENERGY: 218 2276.1145 4186.3710 6276.0508 30.4322 -78246.4384 -1387.7275 0.0000 0.0000 0.0000 -66865.1974 0.0000 -66865.1974 -66865.1974 0.0000 -5014.5917 -4562.1074 329585.6008 -5014.5917 -4562.1074 LINE MINIMIZER BRACKET: DX 9.06767e-07 3.06575e-05 DU -0.00112206 0.353945 DUDX 627.689 1322.56 24855.6 PRESSURE: 219 -5060.15 -283.783 -105.375 -283.783 -5385.4 -59.9203 -105.375 -59.9203 -4598.55 GPRESSURE: 219 -4642.26 -352.327 -143.426 -331.398 -4870.49 -13.7176 -146.203 22.0366 -4173.56 ENERGY: 219 2276.2829 4186.4256 6276.0386 30.4336 -78246.7446 -1387.6345 0.0000 0.0000 0.0000 -66865.1985 0.0000 -66865.1985 -66865.1985 0.0000 -5014.6976 -4562.1040 329585.6008 -5014.6976 -4562.1040 LINE MINIMIZER REDUCING GRADIENT FROM 534530 TO 534.53 PRESSURE: 220 -4880.51 -283.742 -106.03 -283.742 -5176.87 -47.2415 -106.03 -47.2415 -4412.14 GPRESSURE: 220 -4631.36 -345.336 -138.959 -327.539 -4859.17 -25.7436 -141.494 10.0601 -4160.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2206.6380 4139.4825 6269.9279 26.9679 -78269.0389 -1372.0899 0.0000 0.0000 0.0000 -66998.1125 0.0000 -66998.1125 -66998.1125 0.0000 -4823.1721 -4550.4635 329585.6008 -4823.1721 -4550.4635 PRESSURE: 221 -4715.78 -283.324 -105.99 -283.324 -4985.17 -37.1287 -105.99 -37.1287 -4242.21 GPRESSURE: 221 -4620.03 -338.332 -132.337 -323.608 -4847.77 -39.0436 -134.727 -1.85118 -4145.98 ENERGY: 221 2162.4008 4110.4536 6264.6327 25.4331 -78291.6736 -1351.0182 0.0000 0.0000 0.0000 -67079.7716 0.0000 -67079.7716 -67079.7716 0.0000 -4647.7194 -4537.9262 329585.6008 -4647.7194 -4537.9262 PRESSURE: 222 -4431.05 -280.921 -103.578 -280.921 -4651.03 -23.9456 -103.578 -23.9456 -3949.55 GPRESSURE: 222 -4596.29 -323.987 -110.927 -316.049 -4824.93 -70.1416 -113.233 -25.0125 -4104.3 ENERGY: 222 2147.8900 4107.6984 6256.5348 27.4149 -78338.3395 -1290.5455 0.0000 0.0000 0.0000 -67089.3468 0.0000 -67089.3468 -67089.3468 0.0000 -4343.8765 -4508.5076 329585.6008 -4343.8765 -4508.5076 PRESSURE: 223 -4021.42 -268.251 -60.2311 -268.251 -4167.8 -24.1829 -60.2311 -24.1829 -3485.87 GPRESSURE: 223 -4518.36 -288.952 11.5826 -309.61 -4782.28 -162.911 9.69346 -63.1043 -3851.68 ENERGY: 223 2410.6362 4322.8001 6250.5203 49.4108 -78435.2753 -1060.4487 0.0000 0.0000 0.0000 -66462.3565 0.0000 -66462.3565 -66462.3565 0.0000 -3891.6974 -4384.1066 329585.6008 -3891.6974 -4384.1066 LINE MINIMIZER BRACKET: DX 0.000593558 0.00118712 DU -9.57517 626.99 DUDX -189167 159001 918812 PRESSURE: 224 -4553.16 -282.365 -105.094 -282.365 -4794.83 -28.7529 -105.094 -28.7529 -4075.07 GPRESSURE: 224 -4607.5 -330.639 -122.178 -319.434 -4835.41 -55.1271 -124.49 -14.5913 -4126.02 ENERGY: 224 2142.3975 4099.7094 6259.7944 25.7256 -78317.0309 -1321.2541 0.0000 0.0000 0.0000 -67110.6582 0.0000 -67110.6582 -67110.6582 0.0000 -4474.3516 -4522.9793 329585.6008 -4474.3516 -4522.9793 LINE MINIMIZER BRACKET: DX 0.000324116 0.000269442 DU -30.8865 21.3114 DUDX -189167 -136.02 159001 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 551130 TO 551.13 PRESSURE: 225 -4957.18 -246.705 -92.6441 -246.705 -5186.73 2.82966 -92.6441 2.82966 -4324.22 GPRESSURE: 225 -4769.31 -238.573 -112.044 -230.644 -5015.02 40.1473 -96.5773 54.0148 -4217.88 ENERGY: 225 2665.9210 4079.7573 6250.7433 46.0597 -78467.4569 -1398.9074 0.0000 0.0000 0.0000 -66823.8831 0.0000 -66823.8831 -66823.8831 0.0000 -4822.7128 -4667.4046 329585.6008 -4822.7128 -4667.4046 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 286.775 DUDX -551130 -551130 767003 PRESSURE: 226 -4684.03 -278.539 -100.572 -278.539 -4907.2 -17.1391 -100.572 -17.1391 -4133.18 GPRESSURE: 226 -4667.58 -300.235 -120.625 -292.492 -4883.78 -17.914 -119.212 11.8075 -4154.41 ENERGY: 226 2144.4895 4015.6313 6254.0420 25.2829 -78376.9671 -1366.4878 0.0000 0.0000 0.0000 -67304.0092 0.0000 -67304.0092 -67304.0092 0.0000 -4574.8000 -4568.5887 329585.6008 -4574.8000 -4568.5887 LINE MINIMIZER BRACKET: DX 0.00081654 0.00123146 DU -193.351 480.126 DUDX -551130 15992.9 767003 PRESSURE: 227 -4669.22 -279.488 -101 -279.488 -4893.4 -18.3969 -101 -18.3969 -4125.18 GPRESSURE: 227 -4661.47 -303.568 -120.856 -295.603 -4877.59 -21.6908 -120.041 9.09402 -4151.48 ENERGY: 227 2131.5490 4019.5887 6254.5042 25.0786 -78370.9651 -1363.0220 0.0000 0.0000 0.0000 -67303.2667 0.0000 -67303.2667 -67303.2667 0.0000 -4562.6006 -4563.5129 329585.6008 -4562.6006 -4563.5129 LINE MINIMIZER BRACKET: DX 8.1654e-05 0.00123146 DU -0.742541 480.126 DUDX -33926 15992.9 767003 PRESSURE: 228 -4679.26 -278.862 -100.704 -278.862 -4902.74 -17.5363 -100.704 -17.5363 -4130.57 GPRESSURE: 228 -4665.63 -301.31 -120.697 -293.5 -4881.77 -19.1137 -119.48 10.9465 -4153.46 ENERGY: 228 2140.0633 4016.7828 6254.1871 25.2102 -78375.0543 -1365.4045 0.0000 0.0000 0.0000 -67304.2154 0.0000 -67304.2154 -67304.2154 0.0000 -4570.8569 -4566.9546 329585.6008 -4570.8569 -4566.9546 LINE MINIMIZER BRACKET: DX 5.56265e-05 2.60274e-05 DU -0.948742 0.206201 DUDX -33926 100.4 15992.9 LINE MINIMIZER REDUCING GRADIENT FROM 304945 TO 304.945 PRESSURE: 229 -4681.08 -289.108 -101.258 -289.108 -4899.03 -14.0668 -101.258 -14.0668 -4156.25 GPRESSURE: 229 -4658.42 -305.251 -119.335 -298.186 -4869.45 -14.585 -119.104 13.8005 -4165.83 ENERGY: 229 2119.4724 3984.1860 6251.4760 23.7169 -78386.7371 -1375.1751 0.0000 0.0000 0.0000 -67383.0608 0.0000 -67383.0608 -67383.0608 0.0000 -4578.7861 -4564.5664 329585.6008 -4578.7861 -4564.5664 PRESSURE: 230 -4686.41 -297.597 -101.574 -297.597 -4900.36 -9.1664 -101.574 -9.1664 -4186.95 GPRESSURE: 230 -4652.23 -307.804 -118.211 -301.295 -4860 -8.96695 -118.569 17.767 -4178.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2119.7877 3960.3399 6249.0592 22.8785 -78398.4423 -1383.3790 0.0000 0.0000 0.0000 -67429.7559 0.0000 -67429.7559 -67429.7559 0.0000 -4591.2385 -4563.7391 329585.6008 -4591.2385 -4563.7391 PRESSURE: 231 -4707.65 -309.166 -101.446 -309.166 -4918.51 5.23767 -101.446 5.23767 -4264.23 GPRESSURE: 231 -4643.28 -308.424 -116.578 -302.642 -4849.94 5.75815 -116.897 29.186 -4208.84 ENERGY: 231 2183.1325 3938.4848 6245.2177 23.2328 -78421.8951 -1395.6079 0.0000 0.0000 0.0000 -67427.4352 0.0000 -67427.4352 -67427.4352 0.0000 -4630.1302 -4567.3504 329585.6008 -4630.1302 -4567.3504 LINE MINIMIZER BRACKET: DX 0.000311637 0.000623274 DU -46.6951 2.32068 DUDX -201317 -98509.7 105743 PRESSURE: 232 -4694.86 -304.063 -101.619 -304.063 -4906.45 -2.96416 -101.619 -2.96416 -4221.51 GPRESSURE: 232 -4647.31 -308.857 -117.302 -302.743 -4853.61 -2.4193 -117.85 22.7302 -4192.73 ENERGY: 232 2139.8693 3945.5525 6247.0303 22.6878 -78409.7237 -1389.9322 0.0000 0.0000 0.0000 -67444.5160 0.0000 -67444.5160 -67444.5160 0.0000 -4607.6061 -4564.5499 329585.6008 -4607.6061 -4564.5499 LINE MINIMIZER BRACKET: DX 0.000300287 0.000322987 DU -14.7601 17.0808 DUDX -98509.7 29.3055 105743 LINE MINIMIZER REDUCING GRADIENT FROM 307051 TO 307.051 PRESSURE: 233 -4685.05 -296.054 -112.84 -296.054 -4899.84 -7.89209 -112.84 -7.89209 -4207.03 GPRESSURE: 233 -4646.64 -298.467 -123.716 -294.166 -4860.38 -8.92706 -125.977 13.8096 -4186.61 ENERGY: 233 2117.8531 3915.5298 6244.2482 21.0874 -78413.9230 -1394.8653 0.0000 0.0000 0.0000 -67510.0698 0.0000 -67510.0698 -67510.0698 0.0000 -4597.3068 -4564.5472 329585.6008 -4597.3068 -4564.5472 PRESSURE: 234 -4677.19 -287.281 -124.217 -287.281 -4897.31 -12.858 -124.217 -12.858 -4194.57 GPRESSURE: 234 -4645.87 -287.415 -130.269 -284.938 -4869.07 -15.3849 -134.149 4.92219 -4180.27 ENERGY: 234 2103.2720 3890.8448 6241.8835 20.4274 -78418.1583 -1398.7486 0.0000 0.0000 0.0000 -67560.4793 0.0000 -67560.4793 -67560.4793 0.0000 -4589.6893 -4565.0688 329585.6008 -4589.6893 -4565.0688 PRESSURE: 235 -4667.32 -267.567 -148.005 -267.567 -4904.33 -23.7963 -148.005 -23.7963 -4175.7 GPRESSURE: 235 -4644.16 -263.306 -144.185 -264.58 -4891.95 -29.2094 -151.071 -13.7517 -4167.12 ENERGY: 235 2096.4940 3857.5261 6238.0658 21.2804 -78426.6332 -1403.4353 0.0000 0.0000 0.0000 -67616.7022 0.0000 -67616.7022 -67616.7022 0.0000 -4582.4498 -4567.7439 329585.6008 -4582.4498 -4567.7439 PRESSURE: 236 -4671.85 -219.918 -200.008 -219.918 -4965.77 -47.583 -200.008 -47.583 -4162.98 GPRESSURE: 236 -4640.76 -207.334 -175.459 -216.755 -4958.46 -58.5469 -187.42 -53.0379 -4139.98 ENERGY: 236 2173.6684 3855.1044 6232.2926 28.4397 -78443.7436 -1400.4383 0.0000 0.0000 0.0000 -67554.6768 0.0000 -67554.6768 -67554.6768 0.0000 -4600.1986 -4579.7335 329585.6008 -4600.1986 -4579.7335 LINE MINIMIZER BRACKET: DX 0.000476585 0.00095317 DU -56.2228 62.0254 DUDX -179875 -56748.9 188195 PRESSURE: 237 -4665.37 -257.374 -159.601 -257.374 -4913.13 -29.2835 -159.601 -29.2835 -4169.74 GPRESSURE: 237 -4643.28 -251.121 -151.043 -254.197 -4905.13 -36.0304 -159.248 -22.8287 -4160.89 ENERGY: 237 2103.5860 3849.3194 6236.4565 22.4311 -78430.5955 -1404.2260 0.0000 0.0000 0.0000 -67623.0285 0.0000 -67623.0285 -67623.0285 0.0000 -4582.7467 -4569.7662 329585.6008 -4582.7467 -4569.7662 LINE MINIMIZER BRACKET: DX 0.00022201 0.000731159 DU -6.32633 68.3517 DUDX -56748.9 -261.706 188195 LINE MINIMIZER REDUCING GRADIENT FROM 245547 TO 245.547 PRESSURE: 238 -4672.8 -282.227 -158.927 -282.227 -4893.2 -40.1032 -158.927 -40.1032 -4187.5 GPRESSURE: 238 -4657.31 -277.634 -142.033 -280.96 -4893.09 -44.9846 -154.004 -38.4097 -4183.23 ENERGY: 238 2084.6555 3812.6059 6231.5499 22.2388 -78458.5370 -1403.7972 0.0000 0.0000 0.0000 -67711.2842 0.0000 -67711.2842 -67711.2842 0.0000 -4584.4985 -4577.8750 329585.6008 -4584.4985 -4577.8750 PRESSURE: 239 -4688.11 -307.375 -159.676 -307.375 -4885.72 -50.4758 -159.676 -50.4758 -4216.71 GPRESSURE: 239 -4672.19 -304.562 -134.959 -308.637 -4886.04 -53.3755 -150.759 -53.9559 -4207.85 ENERGY: 239 2099.0295 3795.0311 6227.1461 22.3828 -78486.6628 -1400.0699 0.0000 0.0000 0.0000 -67743.1433 0.0000 -67743.1433 -67743.1433 0.0000 -4596.8483 -4588.6933 329585.6008 -4596.8483 -4588.6933 PRESSURE: 240 -4740.94 -359.427 -166.141 -359.427 -4907.54 -70.1045 -166.141 -70.1045 -4308.82 GPRESSURE: 240 -4702.25 -360.997 -127.388 -368.516 -4885.87 -68.4983 -150.18 -85.3785 -4262.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2232.1040 3815.0671 6219.9361 23.6445 -78543.2163 -1381.6191 0.0000 0.0000 0.0000 -67634.0838 0.0000 -67634.0838 -67634.0838 0.0000 -4652.4350 -4616.9771 329585.6008 -4652.4350 -4616.9771 LINE MINIMIZER BRACKET: DX 0.000473404 0.000946808 DU -31.8592 109.06 DUDX -127119 -7094.33 238743 PRESSURE: 241 -4692.07 -312.472 -159.999 -312.472 -4885.73 -52.4789 -159.999 -52.4789 -4223.87 GPRESSURE: 241 -4675.2 -310.039 -133.778 -314.332 -4885.22 -54.9674 -150.334 -57.0478 -4212.98 ENERGY: 241 2106.0005 3793.7633 6226.3276 22.4513 -78492.2868 -1398.9114 0.0000 0.0000 0.0000 -67742.6555 0.0000 -67742.6555 -67742.6555 0.0000 -4600.5551 -4591.1354 329585.6008 -4600.5551 -4591.1354 LINE MINIMIZER BRACKET: DX 0.000473404 9.46808e-05 DU -31.8592 0.487801 DUDX -127119 -7094.33 17120.5 PRESSURE: 242 -4689.22 -308.869 -159.768 -308.869 -4885.69 -51.0629 -159.768 -51.0629 -4218.75 GPRESSURE: 242 -4673.05 -306.165 -134.614 -310.302 -4885.8 -53.8435 -150.633 -54.8571 -4209.34 ENERGY: 242 2100.9066 3794.5876 6226.9068 22.4013 -78488.2967 -1399.7489 0.0000 0.0000 0.0000 -67743.2433 0.0000 -67743.2433 -67743.2433 0.0000 -4597.8854 -4589.3974 329585.6008 -4597.8854 -4589.3974 LINE MINIMIZER BRACKET: DX 2.74243e-05 6.72565e-05 DU -0.099967 0.587768 DUDX -7094.33 -87.9355 17120.5 LINE MINIMIZER REDUCING GRADIENT FROM 193031 TO 193.031 PRESSURE: 243 -4732.95 -313.139 -154.583 -313.139 -4939.6 -32.7579 -154.583 -32.7579 -4280.67 GPRESSURE: 243 -4692.43 -309.557 -130.733 -312.1 -4918.63 -35.8553 -144.589 -40.1172 -4249.65 ENERGY: 243 2094.2828 3778.6178 6221.7529 20.6894 -78530.4817 -1400.1782 0.0000 0.0000 0.0000 -67815.3170 0.0000 -67815.3170 -67815.3170 0.0000 -4651.0738 -4620.2371 329585.6008 -4651.0738 -4620.2371 PRESSURE: 244 -4783.4 -316.781 -150.39 -316.781 -4999.39 -13.971 -150.39 -13.971 -4352.14 GPRESSURE: 244 -4713.61 -312.629 -127.424 -313.723 -4951.82 -17.0924 -138.971 -24.6987 -4292.29 ENERGY: 244 2108.7020 3771.2398 6216.8554 20.3447 -78572.8034 -1398.6458 0.0000 0.0000 0.0000 -67854.3074 0.0000 -67854.3074 -67854.3074 0.0000 -4711.6422 -4652.5738 329585.6008 -4711.6422 -4652.5738 PRESSURE: 245 -4904.11 -323.024 -145.722 -323.024 -5136.67 24.5602 -145.722 24.5602 -4523.74 GPRESSURE: 245 -4760.62 -318.759 -123.225 -317.727 -5019.12 22.5332 -129.679 7.80139 -4384.33 ENERGY: 245 2202.2439 3782.1418 6208.3719 23.7996 -78658.1500 -1389.0854 0.0000 0.0000 0.0000 -67830.6782 0.0000 -67830.6782 -67830.6782 0.0000 -4854.8427 -4721.3553 329585.6008 -4854.8427 -4721.3553 LINE MINIMIZER BRACKET: DX 0.000458081 0.000916163 DU -38.9905 23.6293 DUDX -121474 -48760.3 101562 PRESSURE: 246 -4820.1 -318.934 -148.312 -318.934 -5041.83 -1.5268 -148.312 -1.5268 -4404.07 GPRESSURE: 246 -4728.48 -314.585 -125.687 -314.85 -4973.86 -4.48545 -135.645 -14.3383 -4321.43 ENERGY: 246 2129.7086 3771.0487 6213.8382 20.8601 -78600.6655 -1396.5199 0.0000 0.0000 0.0000 -67861.7298 0.0000 -67861.7298 -67861.7298 0.0000 -4755.3342 -4674.5886 329585.6008 -4755.3342 -4674.5886 LINE MINIMIZER BRACKET: DX 0.000299606 0.000616557 DU -7.42241 31.0517 DUDX -48760.3 -355.534 101562 PRESSURE: 247 -4827.97 -319.342 -147.924 -319.342 -5050.82 1.02225 -147.924 1.02225 -4415.26 GPRESSURE: 247 -4731.58 -314.968 -125.346 -315.078 -4978.35 -1.88121 -134.967 -12.2033 -4327.55 ENERGY: 247 2135.1794 3771.4630 6213.2425 21.0394 -78606.3857 -1395.9667 0.0000 0.0000 0.0000 -67861.4280 0.0000 -67861.4280 -67861.4280 0.0000 -4764.6847 -4679.1615 329585.6008 -4764.6847 -4679.1615 LINE MINIMIZER BRACKET: DX 0.000299606 6.16557e-05 DU -7.42241 0.301812 DUDX -48760.3 -355.534 9697.12 PRESSURE: 248 -4820.9 -318.975 -148.267 -318.975 -5042.74 -1.26711 -148.267 -1.26711 -4405.18 GPRESSURE: 248 -4728.8 -314.623 -125.646 -314.873 -4974.32 -4.22051 -135.571 -14.1195 -4322.04 ENERGY: 248 2130.2380 3771.0831 6213.7782 20.8769 -78601.2458 -1396.4664 0.0000 0.0000 0.0000 -67861.7359 0.0000 -67861.7359 -67861.7359 0.0000 -4756.2732 -4675.0546 329585.6008 -4756.2732 -4675.0546 LINE MINIMIZER BRACKET: DX 6.16557e-06 5.54901e-05 DU -0.00609339 0.307906 DUDX -355.534 648.296 9697.12 PRESSURE: 249 -4820.74 -318.966 -148.276 -318.966 -5042.57 -1.31981 -148.276 -1.31981 -4404.96 GPRESSURE: 249 -4728.74 -314.615 -125.654 -314.868 -4974.24 -4.27455 -135.585 -14.1639 -4321.92 ENERGY: 249 2130.1328 3771.0762 6213.7901 20.8735 -78601.1326 -1396.4770 0.0000 0.0000 0.0000 -67861.7370 0.0000 -67861.7370 -67861.7370 0.0000 -4756.0892 -4674.9646 329585.6008 -4756.0892 -4674.9646 LINE MINIMIZER BRACKET: DX 4.9444e-06 1.22117e-06 DU -0.00718675 0.00109336 DUDX -355.534 449.456 648.296 PRESSURE: 250 -4820.67 -318.962 -148.281 -318.962 -5042.48 -1.34424 -148.281 -1.34424 -4404.85 GPRESSURE: 250 -4728.71 -314.611 -125.659 -314.866 -4974.2 -4.29951 -135.593 -14.1846 -4321.86 TIMING: 250 CPU: 103.771, 0.399641/step Wall: 103.771, 0.399641/step, 0.416292 hours remaining, 2549.972656 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: 250 2130.0826 3771.0729 6213.7958 20.8719 -78601.0785 -1396.4821 0.0000 0.0000 0.0000 -67861.7375 0.0000 -67861.7375 -67861.7375 0.0000 -4756.0013 -4674.9215 329585.6008 -4756.0013 -4674.9215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 4.3605e-06 5.83901e-07 DU -0.00762083 0.000434081 DUDX -355.534 354.345 449.456 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 0.024 seconds, 2550.715 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.006 seconds, 2550.715 MB of memory in use PRESSURE: 251 -4820.61 -318.96 -148.282 -318.96 -5042.42 -1.36323 -148.282 -1.36323 -4404.77 GPRESSURE: 251 -4728.68 -314.609 -125.66 -314.865 -4974.16 -4.31896 -135.597 -14.2005 -4321.82 ENERGY: 251 2130.0451 3771.0704 6213.8000 20.8707 -78601.0366 -1396.4859 0.0000 0.0000 0.0000 -67861.7363 0.0000 -67861.7363 -67861.7363 0.0000 -4755.9338 -4674.8875 329585.6008 -4755.9338 -4674.8875 LINE MINIMIZER BRACKET: DX 4.3605e-07 5.83901e-07 DU -0.00121554 0.000434081 DUDX 283.352 354.345 449.456 PRESSURE: 252 -4820.67 -318.962 -148.281 -318.962 -5042.48 -1.34424 -148.281 -1.34424 -4404.85 GPRESSURE: 252 -4728.71 -314.611 -125.659 -314.866 -4974.2 -4.29951 -135.593 -14.1846 -4321.86 ENERGY: 252 2130.0826 3771.0729 6213.7958 20.8719 -78601.0785 -1396.4821 0.0000 0.0000 0.0000 -67861.7375 0.0000 -67861.7375 -67861.7375 0.0000 -4756.0013 -4674.9215 329585.6008 -4756.0013 -4674.9215 LINE MINIMIZER REDUCING GRADIENT FROM 236904 TO 236.904 PRESSURE: 253 -4845.23 -329.369 -150.276 -329.369 -5043.29 -14.8389 -150.276 -14.8389 -4416.56 GPRESSURE: 253 -4743.18 -322.642 -132.388 -322.068 -4968.67 -13.1642 -138.691 -24.7435 -4334.05 ENERGY: 253 2116.9472 3759.8893 6208.3705 21.1458 -78644.6431 -1396.3937 0.0000 0.0000 0.0000 -67934.6839 0.0000 -67934.6839 -67934.6839 0.0000 -4768.3568 -4681.9654 329585.6008 -4768.3568 -4681.9654 PRESSURE: 254 -4875.5 -339.458 -153.959 -339.458 -5052.94 -28.683 -153.959 -28.683 -4437.14 GPRESSURE: 254 -4757.8 -330.401 -140.224 -328.992 -4965.42 -21.4321 -142.777 -34.4887 -4348.47 ENERGY: 254 2121.3465 3757.3023 6203.5259 22.2906 -78688.4478 -1394.3007 0.0000 0.0000 0.0000 -67978.2831 0.0000 -67978.2831 -67978.2831 0.0000 -4788.5261 -4690.5623 329585.6008 -4788.5261 -4690.5623 PRESSURE: 255 -4953.18 -358.407 -166.307 -358.407 -5097.44 -57.0603 -166.307 -57.0603 -4504.13 GPRESSURE: 255 -4787.08 -344.728 -159.056 -341.707 -4964.25 -35.5377 -153.65 -50.98 -4383.12 ENERGY: 255 2183.5485 3777.6594 6195.6169 27.4203 -78776.3238 -1383.8043 0.0000 0.0000 0.0000 -67975.8829 0.0000 -67975.8829 -67975.8829 0.0000 -4851.5850 -4711.4844 329585.6008 -4851.5850 -4711.4844 LINE MINIMIZER BRACKET: DX 0.000369814 0.000739627 DU -43.5991 2.40016 DUDX -157673 -77741.4 84481.8 PRESSURE: 256 -4909.91 -348.778 -159.128 -348.778 -5070.12 -42.1953 -159.128 -42.1953 -4464.93 GPRESSURE: 256 -4771.86 -337.498 -148.816 -335.301 -4964 -28.6339 -147.63 -42.9175 -4364.09 ENERGY: 256 2142.2407 3762.8544 6199.4330 24.2610 -78730.5453 -1390.3433 0.0000 0.0000 0.0000 -67992.0996 0.0000 -67992.0996 -67992.0996 0.0000 -4814.9899 -4699.9824 329585.6008 -4814.9899 -4699.9824 LINE MINIMIZER BRACKET: DX 0.000354995 0.000384632 DU -13.8165 16.2167 DUDX -77741.4 -287.195 84481.8 PRESSURE: 257 -4913.95 -349.781 -159.766 -349.781 -5072.46 -43.6702 -159.766 -43.6702 -4468.42 GPRESSURE: 257 -4773.37 -338.261 -149.79 -335.98 -4963.95 -29.3658 -148.192 -43.7731 -4365.89 ENERGY: 257 2145.4934 3763.9254 6199.0225 24.5280 -78735.1106 -1389.7966 0.0000 0.0000 0.0000 -67991.9380 0.0000 -67991.9380 -67991.9380 0.0000 -4818.2743 -4701.0692 329585.6008 -4818.2743 -4701.0692 LINE MINIMIZER BRACKET: DX 0.000354995 3.84632e-05 DU -13.8165 0.161654 DUDX -77741.4 -287.195 8149.16 PRESSURE: 258 -4910.32 -348.879 -159.189 -348.879 -5070.36 -42.346 -159.189 -42.346 -4465.28 GPRESSURE: 258 -4772.01 -337.575 -148.91 -335.37 -4964 -28.7113 -147.684 -43.0073 -4364.27 ENERGY: 258 2142.5572 3762.9574 6199.3916 24.2872 -78731.0072 -1390.2897 0.0000 0.0000 0.0000 -67992.1035 0.0000 -67992.1035 -67992.1035 0.0000 -4815.3210 -4700.0968 329585.6008 -4815.3210 -4700.0968 LINE MINIMIZER BRACKET: DX 3.84632e-06 3.46169e-05 DU -0.00387402 0.165528 DUDX -287.195 556.025 8149.16 PRESSURE: 259 -4910.25 -348.861 -159.178 -348.861 -5070.32 -42.3199 -159.178 -42.3199 -4465.22 GPRESSURE: 259 -4771.99 -337.561 -148.893 -335.358 -4964.01 -28.6984 -147.674 -42.992 -4364.24 ENERGY: 259 2142.5008 3762.9390 6199.3990 24.2826 -78730.9255 -1390.2992 0.0000 0.0000 0.0000 -67992.1034 0.0000 -67992.1034 -67992.1034 0.0000 -4815.2626 -4700.0769 329585.6008 -4815.2626 -4700.0769 LINE MINIMIZER BRACKET: DX 6.84049e-07 3.46169e-05 DU -8.51528e-05 0.165528 DUDX 406.051 556.025 8149.16 PRESSURE: 260 -4910.32 -348.879 -159.189 -348.879 -5070.36 -42.346 -159.189 -42.346 -4465.28 GPRESSURE: 260 -4772.01 -337.575 -148.91 -335.37 -4964 -28.7113 -147.684 -43.0073 -4364.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2142.5572 3762.9574 6199.3916 24.2872 -78731.0072 -1390.2897 0.0000 0.0000 0.0000 -67992.1035 0.0000 -67992.1035 -67992.1035 0.0000 -4815.3210 -4700.0968 329585.6008 -4815.3210 -4700.0968 LINE MINIMIZER REDUCING GRADIENT FROM 257448 TO 257.448 PRESSURE: 261 -4883.32 -337.401 -155.461 -337.401 -5060.27 -35.6988 -155.461 -35.6988 -4469.53 GPRESSURE: 261 -4773.17 -333.231 -147.988 -323.702 -4974.01 -21.3355 -150.327 -34.7679 -4387.21 ENERGY: 261 2119.3666 3754.3837 6194.3068 24.1398 -78768.0631 -1392.2948 0.0000 0.0000 0.0000 -68068.1611 0.0000 -68068.1611 -68068.1611 0.0000 -4804.3710 -4711.4627 329585.6008 -4804.3710 -4711.4627 PRESSURE: 262 -4863.11 -325.618 -151.553 -325.618 -5057.41 -28.7746 -151.553 -28.7746 -4482.52 GPRESSURE: 262 -4773.9 -329.119 -147.617 -312.24 -4984.1 -13.8409 -153.292 -26.7398 -4409.73 ENERGY: 262 2110.1663 3753.5328 6189.7264 24.4671 -78805.3464 -1391.8839 0.0000 0.0000 0.0000 -68119.3376 0.0000 -68119.3376 -68119.3376 0.0000 -4801.0139 -4722.5794 329585.6008 -4801.0139 -4722.5794 PRESSURE: 263 -4842.43 -301.337 -144.165 -301.337 -5073.43 -14.7639 -144.165 -14.7639 -4534.08 GPRESSURE: 263 -4773.46 -321.847 -148.54 -289.987 -5004.58 1.67336 -160.422 -10.7324 -4453.11 ENERGY: 263 2132.1522 3775.1209 6182.2813 26.5114 -78880.3873 -1383.7077 0.0000 0.0000 0.0000 -68148.0292 0.0000 -68148.0292 -68148.0292 0.0000 -4816.6493 -4743.7175 329585.6008 -4816.6493 -4743.7175 PRESSURE: 264 -4882.2 -252.856 -139.95 -252.856 -5195.08 13.2684 -139.95 13.2684 -4725.99 GPRESSURE: 264 -4763.13 -310.947 -161.53 -247.403 -5046.66 37.4364 -183.933 27.3547 -4523.35 ENERGY: 264 2336.4026 3909.4547 6175.3494 36.0228 -79032.4050 -1334.4939 0.0000 0.0000 0.0000 -67909.6694 0.0000 -67909.6694 -67909.6694 0.0000 -4934.4215 -4777.7140 329585.6008 -4934.4215 -4777.7140 LINE MINIMIZER BRACKET: DX 0.000689131 0.00137826 DU -28.6916 238.36 DUDX -112694 29085 320691 PRESSURE: 265 -4844.47 -306.426 -145.493 -306.426 -5067.78 -17.6421 -145.493 -17.6421 -4520.86 GPRESSURE: 265 -4773.71 -323.267 -148.086 -294.53 -5000.37 -1.60322 -158.732 -14.0814 -4444.5 ENERGY: 265 2123.3143 3768.1476 6183.6063 25.9418 -78864.9173 -1386.2080 0.0000 0.0000 0.0000 -68150.1153 0.0000 -68150.1153 -68150.1153 0.0000 -4811.0355 -4739.5255 329585.6008 -4811.0355 -4739.5255 LINE MINIMIZER BRACKET: DX 0.00054742 0.00014171 DU -30.7777 2.08614 DUDX -112694 -2.47105 29085 LINE MINIMIZER REDUCING GRADIENT FROM 232424 TO 232.424 PRESSURE: 266 -4826.52 -293.55 -140.615 -293.55 -5051.05 -3.19602 -140.615 -3.19602 -4502.1 GPRESSURE: 266 -4789.58 -317.89 -136.116 -280.582 -5023.64 13.0366 -150.758 7.09626 -4447.58 ENERGY: 266 2100.2214 3760.4998 6175.8157 26.4915 -78948.6219 -1386.1678 0.0000 0.0000 0.0000 -68271.7613 0.0000 -68271.7613 -68271.7613 0.0000 -4793.2256 -4753.6006 329585.6008 -4793.2256 -4753.6006 PRESSURE: 267 -4833.68 -280.43 -138.952 -280.43 -5058.13 10.0796 -138.952 10.0796 -4509.97 GPRESSURE: 267 -4804.79 -311.898 -127.154 -266.501 -5046.07 28.5754 -145.477 28.9405 -4449.67 ENERGY: 267 2121.5902 3773.6326 6169.7678 30.0950 -79033.1020 -1377.5941 0.0000 0.0000 0.0000 -68315.6105 0.0000 -68315.6105 -68315.6105 0.0000 -4800.5944 -4766.8430 329585.6008 -4800.5944 -4766.8430 PRESSURE: 268 -4931.71 -255.491 -148.555 -255.491 -5144.17 33.1494 -148.555 33.1494 -4596.55 GPRESSURE: 268 -4835.35 -297.315 -121.901 -237.135 -5090.5 59.7912 -147.392 73.3526 -4445.42 ENERGY: 268 2301.2249 3863.5933 6166.2687 49.7458 -79204.6162 -1334.1071 0.0000 0.0000 0.0000 -68157.8908 0.0000 -68157.8908 -68157.8908 0.0000 -4890.8101 -4790.4214 329585.6008 -4890.8101 -4790.4214 LINE MINIMIZER BRACKET: DX 0.000690462 0.00138092 DU -43.8492 157.72 DUDX -120203 -6079.72 235417 PRESSURE: 269 -4838.36 -277.819 -138.93 -277.819 -5062.46 12.547 -138.93 12.547 -4514.6 GPRESSURE: 269 -4807.82 -310.574 -125.563 -263.623 -5050.54 31.707 -144.626 33.336 -4449.9 ENERGY: 269 2131.2194 3778.7954 6168.8870 31.2627 -79050.1295 -1374.8561 0.0000 0.0000 0.0000 -68314.8211 0.0000 -68314.8211 -68314.8211 0.0000 -4805.1379 -4769.4203 329585.6008 -4805.1379 -4769.4203 LINE MINIMIZER BRACKET: DX 0.000690462 0.000138092 DU -43.8492 0.789406 DUDX -120203 -6079.72 17716.9 PRESSURE: 270 -4834.72 -279.771 -138.948 -279.771 -5059.13 10.7329 -138.948 10.7329 -4511.07 GPRESSURE: 270 -4805.51 -311.575 -126.749 -265.775 -5047.19 29.3925 -145.261 30.0845 -4449.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2123.8994 3774.8817 6169.5255 30.3805 -79037.4618 -1376.9214 0.0000 0.0000 0.0000 -68315.6960 0.0000 -68315.6960 -68315.6960 0.0000 -4801.6393 -4767.4821 329585.6008 -4801.6393 -4767.4821 LINE MINIMIZER BRACKET: DX 3.55861e-05 0.000102506 DU -0.0854928 0.874899 DUDX -6079.72 15.4085 17716.9 LINE MINIMIZER REDUCING GRADIENT FROM 273332 TO 273.332 PRESSURE: 271 -4851.55 -294.157 -142.034 -294.157 -5062.13 -8.36868 -142.034 -8.36868 -4455.7 GPRESSURE: 271 -4806.91 -314.577 -142.623 -271.111 -5036.03 3.88089 -150.214 13.4554 -4403.88 ENERGY: 271 2119.5812 3763.2024 6163.1223 30.3757 -79143.6808 -1365.3378 0.0000 0.0000 0.0000 -68432.7371 0.0000 -68432.7371 -68432.7371 0.0000 -4789.7944 -4748.9397 329585.6008 -4789.7944 -4748.9397 PRESSURE: 272 -4897.61 -303.41 -148.963 -303.41 -5094.87 -28.82 -148.963 -28.82 -4429.05 GPRESSURE: 272 -4811.29 -312.87 -161.427 -271.595 -5028.02 -21.4081 -157.758 -2.68283 -4359.02 ENERGY: 272 2175.8386 3772.8648 6158.1215 32.6839 -79251.1487 -1344.9395 0.0000 0.0000 0.0000 -68456.5795 0.0000 -68456.5795 -68456.5795 0.0000 -4807.1791 -4732.7780 329585.6008 -4807.1791 -4732.7780 PRESSURE: 273 -5078.42 -305.835 -176.955 -305.835 -5247.85 -73.3887 -176.955 -73.3887 -4454.77 GPRESSURE: 273 -4826.08 -295.11 -211.327 -256.588 -5021.59 -74.5411 -185.496 -34.6894 -4263.52 ENERGY: 273 2463.3524 3857.5175 6151.2432 43.6605 -79469.7194 -1275.3667 0.0000 0.0000 0.0000 -68229.3123 0.0000 -68229.3123 -68229.3123 0.0000 -4927.0124 -4703.7312 329585.6008 -4927.0124 -4703.7312 LINE MINIMIZER BRACKET: DX 0.000601815 0.00120363 DU -23.8423 227.267 DUDX -116609 36901.3 341286 PRESSURE: 274 -4883.89 -301.637 -146.914 -301.637 -5084.29 -23.7855 -146.914 -23.7855 -4432.95 GPRESSURE: 274 -4810.05 -313.707 -156.606 -271.921 -5029.67 -15.306 -155.665 1.17651 -4369.84 ENERGY: 274 2156.8409 3768.5593 6159.2158 31.9246 -79225.1555 -1350.6807 0.0000 0.0000 0.0000 -68459.2956 0.0000 -68459.2956 -68459.2956 0.0000 -4800.3750 -4736.5204 329585.6008 -4800.3750 -4736.5204 LINE MINIMIZER BRACKET: DX 0.000456702 0.000145113 DU -26.5585 2.71614 DUDX -116609 99.7246 36901.3 LINE MINIMIZER REDUCING GRADIENT FROM 283337 TO 283.337 PRESSURE: 275 -4889.08 -277.654 -133.829 -277.654 -5107.34 -23.2953 -133.829 -23.2953 -4445.98 GPRESSURE: 275 -4815.02 -288.209 -160.4 -246.402 -5038.83 -24.0563 -152.672 -1.06632 -4376.17 ENERGY: 275 2129.6762 3763.2044 6151.1588 30.3728 -79326.2769 -1325.8766 0.0000 0.0000 0.0000 -68577.7412 0.0000 -68577.7412 -68577.7412 0.0000 -4814.1349 -4743.3391 329585.6008 -4814.1349 -4743.3391 PRESSURE: 276 -4919.21 -249.068 -121.77 -249.068 -5164.23 -24.1302 -121.77 -24.1302 -4488.28 GPRESSURE: 276 -4816.97 -260.687 -165.439 -218.091 -5054.17 -32.8193 -150.841 -2.14262 -4383.21 ENERGY: 276 2158.0301 3782.1258 6144.7502 30.0578 -79428.5524 -1292.6714 0.0000 0.0000 0.0000 -68606.2598 0.0000 -68606.2598 -68606.2598 0.0000 -4857.2401 -4751.4499 329585.6008 -4857.2401 -4751.4499 PRESSURE: 277 -5053.49 -177.582 -103.511 -177.582 -5378.32 -29.3407 -103.511 -29.3407 -4655.68 GPRESSURE: 277 -4810.28 -199.727 -183.029 -152.287 -5103.35 -50.8269 -154.321 -0.407039 -4392.07 ENERGY: 277 2377.6151 3897.9427 6135.4421 35.8392 -79636.6658 -1198.4683 0.0000 0.0000 0.0000 -68388.2950 0.0000 -68388.2950 -68388.2950 0.0000 -5029.1631 -4768.5658 329585.6008 -5029.1631 -4768.5658 LINE MINIMIZER BRACKET: DX 0.000575994 0.00115199 DU -28.5186 217.965 DUDX -127563 28731.9 354079 PRESSURE: 278 -4911.81 -254.713 -123.927 -254.713 -5151.35 -23.8573 -123.927 -23.8573 -4478.38 GPRESSURE: 278 -4816.84 -265.942 -164.44 -223.552 -5050.98 -31.1827 -151.103 -2.00256 -4381.93 ENERGY: 278 2148.7032 3776.7712 6145.8485 30.0034 -79409.7203 -1299.4133 0.0000 0.0000 0.0000 -68607.8072 0.0000 -68607.8072 -68607.8072 0.0000 -4847.1806 -4749.9180 329585.6008 -4847.1806 -4749.9180 LINE MINIMIZER BRACKET: DX 0.000470239 0.000105755 DU -30.066 1.54732 DUDX -127563 -68.0379 28731.9 LINE MINIMIZER REDUCING GRADIENT FROM 265851 TO 265.851 PRESSURE: 279 -4866.59 -264.28 -108.56 -264.28 -5083.65 -28.7731 -108.56 -28.7731 -4430.02 GPRESSURE: 279 -4813.38 -288.356 -142.192 -241.786 -5023.99 -32.707 -131.55 -3.23958 -4353.86 ENERGY: 279 2129.2133 3757.3610 6136.6309 25.3336 -79495.8241 -1272.5909 0.0000 0.0000 0.0000 -68719.8762 0.0000 -68719.8762 -68719.8762 0.0000 -4793.4175 -4730.4137 329585.6008 -4793.4175 -4730.4137 PRESSURE: 280 -4850.7 -267.735 -95.2103 -267.735 -5046.82 -33.4664 -95.2103 -33.4664 -4403.09 GPRESSURE: 280 -4815.43 -305.653 -122.043 -255.14 -5001.81 -32.8382 -113.758 -4.19808 -4323 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2159.8348 3757.4893 6128.7202 22.7415 -79583.0634 -1238.0569 0.0000 0.0000 0.0000 -68752.3345 0.0000 -68752.3345 -68752.3345 0.0000 -4766.8703 -4713.4118 329585.6008 -4766.8703 -4713.4118 PRESSURE: 281 -4902.19 -256.877 -78.4303 -256.877 -5067.75 -42.7627 -78.4303 -42.7627 -4412.05 GPRESSURE: 281 -4831.59 -323.763 -91.5489 -267.744 -4973.84 -30.0244 -86.2802 -8.25419 -4252.7 ENERGY: 281 2364.9111 3814.9814 6117.4237 24.7514 -79761.4424 -1143.9916 0.0000 0.0000 0.0000 -68583.3665 0.0000 -68583.3665 -68583.3665 0.0000 -4793.9994 -4686.0433 329585.6008 -4793.9994 -4686.0433 LINE MINIMIZER BRACKET: DX 0.000572745 0.00114549 DU -32.4584 168.968 DUDX -125661 11860.5 282733 PRESSURE: 282 -4851.03 -267.678 -96.4248 -267.678 -5049.11 -33.0598 -96.4248 -33.0598 -4404.85 GPRESSURE: 282 -4815.03 -304.178 -123.939 -254.037 -5003.82 -32.9357 -115.435 -4.15391 -4326.22 ENERGY: 282 2154.5627 3756.6085 6129.4513 22.8979 -79574.3077 -1241.8629 0.0000 0.0000 0.0000 -68752.6501 0.0000 -68752.6501 -68752.6501 0.0000 -4768.3306 -4715.0240 329585.6008 -4768.3306 -4715.0240 LINE MINIMIZER BRACKET: DX 0.00051547 5.72745e-05 DU -32.774 0.315568 DUDX -125661 -1808.7 11860.5 PRESSURE: 283 -4850.98 -267.682 -96.2766 -267.682 -5048.81 -33.1065 -96.2766 -33.1065 -4404.62 GPRESSURE: 283 -4815.08 -304.357 -123.706 -254.17 -5003.56 -32.9209 -115.229 -4.15597 -4325.83 ENERGY: 283 2155.1879 3756.7070 6129.3602 22.8773 -79575.3900 -1241.3969 0.0000 0.0000 0.0000 -68752.6546 0.0000 -68752.6546 -68752.6546 0.0000 -4768.1367 -4714.8249 329585.6008 -4768.1367 -4714.8249 LINE MINIMIZER BRACKET: DX 7.07748e-06 5.0197e-05 DU -0.00444381 0.320012 DUDX -1808.7 -118.682 11860.5 LINE MINIMIZER REDUCING GRADIENT FROM 283290 TO 283.29 PRESSURE: 284 -4854 -254.008 -117.186 -254.008 -5051.91 -18.5516 -117.186 -18.5516 -4386.95 GPRESSURE: 284 -4834.82 -294.267 -124.832 -242.567 -5032.77 -22.0525 -115.198 3.12509 -4325.92 ENERGY: 284 2133.7382 3735.1673 6120.0626 21.4422 -79672.9367 -1207.8801 0.0000 0.0000 0.0000 -68870.4065 0.0000 -68870.4065 -68870.4065 0.0000 -4764.2872 -4731.1716 329585.6008 -4764.2872 -4731.1716 PRESSURE: 285 -4880.28 -241.822 -139.679 -241.822 -5086.08 -5.12673 -139.679 -5.12673 -4396.62 GPRESSURE: 285 -4853.52 -285.171 -126.967 -232.158 -5068.46 -10.7638 -116.366 10.4727 -4328.14 ENERGY: 285 2152.5845 3732.0245 6112.3403 21.9377 -79771.7936 -1167.5149 0.0000 0.0000 0.0000 -68920.4213 0.0000 -68920.4213 -68920.4213 0.0000 -4787.6574 -4750.0406 329585.6008 -4787.6574 -4750.0406 PRESSURE: 286 -5000.71 -222.852 -188.635 -222.852 -5247.2 18.0207 -188.635 18.0207 -4499.41 GPRESSURE: 286 -4885.55 -271.136 -133.342 -215.795 -5158.86 11.9385 -122.059 25.0855 -4341.16 ENERGY: 286 2316.9257 3781.8465 6101.0147 27.1453 -79973.4861 -1065.2584 0.0000 0.0000 0.0000 -68811.8124 0.0000 -68811.8124 -68811.8124 0.0000 -4915.7726 -4795.1877 329585.6008 -4915.7726 -4795.1877 LINE MINIMIZER BRACKET: DX 0.000533151 0.0010663 DU -50.0149 108.609 DUDX -157653 -29526 235661 PRESSURE: 287 -4889.23 -239.294 -144.907 -239.294 -5098.02 -2.32904 -144.907 -2.32904 -4402.68 GPRESSURE: 287 -4857.42 -283.277 -127.544 -229.986 -5077.36 -8.25339 -116.766 12.0761 -4329.09 ENERGY: 287 2162.5070 3733.8740 6110.8089 22.2741 -79794.1791 -1157.4888 0.0000 0.0000 0.0000 -68922.2040 0.0000 -68922.2040 -68922.2040 0.0000 -4796.6437 -4754.6207 329585.6008 -4796.6437 -4754.6207 LINE MINIMIZER BRACKET: DX 0.000119817 0.000946484 DU -1.78263 110.392 DUDX -29526 -409.511 235661 PRESSURE: 288 -4897.18 -237.387 -149.089 -237.387 -5108.68 -0.0857612 -149.089 -0.0857612 -4408.39 GPRESSURE: 288 -4860.49 -281.859 -128.024 -228.348 -5084.74 -6.19069 -117.127 13.4162 -4329.86 ENERGY: 288 2171.8452 3736.0019 6109.6479 22.5914 -79811.9386 -1149.3163 0.0000 0.0000 0.0000 -68921.1686 0.0000 -68921.1686 -68921.1686 0.0000 -4804.7479 -4758.3633 329585.6008 -4804.7479 -4758.3633 LINE MINIMIZER BRACKET: DX 0.000119817 9.46484e-05 DU -1.78263 1.03541 DUDX -29526 -409.511 22696.4 PRESSURE: 289 -4889.99 -239.112 -145.31 -239.112 -5099.03 -2.09165 -145.31 -2.09165 -4403.2 GPRESSURE: 289 -4857.72 -283.145 -127.578 -229.83 -5078.08 -8.03597 -116.787 12.2207 -4329.16 ENERGY: 289 2163.3811 3734.0602 6110.6908 22.3038 -79795.9463 -1156.6816 0.0000 0.0000 0.0000 -68922.1919 0.0000 -68922.1919 -68922.1919 0.0000 -4797.4074 -4754.9836 329585.6008 -4797.4074 -4754.9836 LINE MINIMIZER BRACKET: DX 0.000119817 9.46484e-06 DU -1.78263 0.0120658 DUDX -29526 -409.511 1896.95 PRESSURE: 290 -4889.32 -239.27 -144.952 -239.27 -5098.13 -2.3002 -144.952 -2.3002 -4402.74 GPRESSURE: 290 -4857.44 -283.259 -127.544 -229.965 -5077.44 -8.22703 -116.764 12.0937 -4329.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2162.6126 3733.8963 6110.7945 22.2777 -79794.3893 -1157.3907 0.0000 0.0000 0.0000 -68922.1990 0.0000 -68922.1990 -68922.1990 0.0000 -4796.7306 -4754.6592 329585.6008 -4796.7306 -4754.6592 LINE MINIMIZER BRACKET: DX 0.000119817 1.15061e-06 DU -1.78263 0.00494514 DUDX -29526 -409.511 -129.349 PRESSURE: 291 -4889.23 -239.294 -144.907 -239.294 -5098.02 -2.32904 -144.907 -2.32904 -4402.68 GPRESSURE: 291 -4857.42 -283.277 -127.544 -229.986 -5077.36 -8.25339 -116.766 12.0761 -4329.09 ENERGY: 291 2162.5070 3733.8740 6110.8089 22.2741 -79794.1791 -1157.4888 0.0000 0.0000 0.0000 -68922.2040 0.0000 -68922.2040 -68922.2040 0.0000 -4796.6437 -4754.6207 329585.6008 -4796.6437 -4754.6207 LINE MINIMIZER REDUCING GRADIENT FROM 284038 TO 284.038 PRESSURE: 292 -4923.91 -244.043 -144.109 -244.043 -5130.93 12.8226 -144.109 12.8226 -4463.57 GPRESSURE: 292 -4854.92 -280.947 -128.738 -232.067 -5077.93 -3.09528 -119.063 17.2346 -4369.36 ENERGY: 292 2145.6273 3722.0162 6102.3079 22.6509 -79914.2663 -1113.7127 0.0000 0.0000 0.0000 -69035.3768 0.0000 -69035.3768 -69035.3768 0.0000 -4839.4677 -4767.4034 329585.6008 -4839.4677 -4767.4034 PRESSURE: 293 -4983.67 -249.339 -144.64 -249.339 -5188.87 26.9474 -144.64 26.9474 -4551.83 GPRESSURE: 293 -4851.72 -279.691 -131.155 -235.416 -5079.93 1.31533 -123.056 22.2474 -4412.96 ENERGY: 293 2173.3849 3726.9644 6094.5801 23.8284 -80035.9611 -1062.4111 0.0000 0.0000 0.0000 -69079.6146 0.0000 -69079.6146 -69079.6146 0.0000 -4908.1263 -4781.5392 329585.6008 -4908.1263 -4781.5392 PRESSURE: 294 -5176.04 -264.114 -147.671 -264.114 -5377.21 51.0805 -147.671 51.0805 -4805.83 GPRESSURE: 294 -4839.13 -283.3 -136.221 -249.759 -5085.35 5.68454 -132.342 30.6969 -4504.54 ENERGY: 294 2368.5002 3786.5736 6081.6583 28.4289 -80283.6796 -933.5114 0.0000 0.0000 0.0000 -68952.0300 0.0000 -68952.0300 -68952.0300 0.0000 -5119.6938 -4809.6750 329585.6008 -5119.6938 -4809.6750 LINE MINIMIZER BRACKET: DX 0.000517665 0.00103533 DU -44.2379 127.585 DUDX -152609 -17377.9 267140 PRESSURE: 295 -4998.61 -250.506 -144.876 -250.506 -5203.47 29.6494 -144.876 29.6494 -4572.66 GPRESSURE: 295 -4850.94 -279.618 -131.731 -236.307 -5080.51 2.08235 -123.993 23.2305 -4421.95 ENERGY: 295 2184.4187 3729.9551 6093.1327 24.1556 -80060.4945 -1051.1795 0.0000 0.0000 0.0000 -69080.0119 0.0000 -69080.0119 -69080.0119 0.0000 -4924.9132 -4784.4655 329585.6008 -4924.9132 -4784.4655 LINE MINIMIZER BRACKET: DX 0.000103533 0.000931796 DU -0.397306 127.982 DUDX -17377.9 10179.3 267140 PRESSURE: 296 -4993.06 -250.075 -144.765 -250.075 -5198.06 28.6827 -144.765 28.6827 -4564.95 GPRESSURE: 296 -4851.22 -279.636 -131.501 -235.973 -5080.29 1.81867 -123.63 22.8861 -4418.66 ENERGY: 296 2180.1984 3728.7923 6093.6544 24.0333 -80051.5691 -1055.2969 0.0000 0.0000 0.0000 -69080.1876 0.0000 -69080.1876 -69080.1876 0.0000 -4918.6900 -4783.3901 329585.6008 -4918.6900 -4783.3901 LINE MINIMIZER BRACKET: DX 6.59389e-05 3.7594e-05 DU -0.573034 0.175728 DUDX -17377.9 152.051 10179.3 LINE MINIMIZER REDUCING GRADIENT FROM 288298 TO 288.298 PRESSURE: 297 -4999.65 -244.596 -126.576 -244.596 -5224 31.3943 -126.576 31.3943 -4528.16 GPRESSURE: 297 -4849.85 -271.481 -120.581 -235.846 -5089.09 11.6563 -117.555 29.7482 -4380.64 ENERGY: 297 2175.5187 3714.9626 6085.4697 22.1613 -80169.6363 -1017.1444 0.0000 0.0000 0.0000 -69188.6684 0.0000 -69188.6684 -69188.6684 0.0000 -4917.2690 -4773.1933 329585.6008 -4917.2690 -4773.1933 PRESSURE: 298 -5029.73 -239.773 -107.44 -239.773 -5275.6 37.0074 -107.44 37.0074 -4520.79 GPRESSURE: 298 -4847.37 -264.395 -108.761 -236.737 -5099.01 22.9774 -110.809 38.1236 -4347.2 ENERGY: 298 2209.1142 3723.3824 6078.5592 22.6206 -80288.8727 -971.8509 0.0000 0.0000 0.0000 -69227.0472 0.0000 -69227.0472 -69227.0472 0.0000 -4942.0438 -4764.5282 329585.6008 -4942.0438 -4764.5282 PRESSURE: 299 -5162.7 -232.653 -67.3352 -232.653 -5456.77 56.7291 -67.3352 56.7291 -4596.42 GPRESSURE: 299 -4841.55 -253.459 -83.1416 -241.701 -5123.57 50.1017 -95.7237 59.5322 -4296.24 ENERGY: 299 2393.4398 3805.2866 6067.5609 28.9282 -80531.9531 -860.1201 0.0000 0.0000 0.0000 -69096.8577 0.0000 -69096.8577 -69096.8577 0.0000 -5071.9650 -4753.7871 329585.6008 -5071.9650 -4753.7871 LINE MINIMIZER BRACKET: DX 0.00049798 0.00099596 DU -38.3788 130.19 DUDX -147263 -7868.09 270045 PRESSURE: 300 -5038.67 -238.901 -103.525 -238.901 -5289.03 38.4823 -103.525 38.4823 -4522.88 GPRESSURE: 300 -4846.86 -263.109 -106.302 -237.036 -5101.17 25.4282 -109.387 39.99 -4341.1 TIMING: 300 CPU: 123.53, 0.395186/step Wall: 123.53, 0.395186/step, 0.406164 hours remaining, 2553.117188 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 2220.4684 3727.7020 6077.3033 22.9540 -80312.8911 -961.9515 0.0000 0.0000 0.0000 -69226.4150 0.0000 -69226.4150 -69226.4150 0.0000 -4950.1971 -4763.0446 329585.6008 -4950.1971 -4763.0446 LINE MINIMIZER BRACKET: DX 0.00049798 9.9596e-05 DU -38.3788 0.632237 DUDX -147263 -7868.09 19849.1 PRESSURE: 301 -5032.07 -239.517 -106.362 -239.517 -5279.14 37.388 -106.362 37.388 -4521.27 GPRESSURE: 301 -4847.19 -264.025 -108.086 -236.804 -5099.53 23.6355 -110.418 38.6175 -4345.51 ENERGY: 301 2212.1008 3724.4904 6078.2080 22.7054 -80295.4878 -969.1394 0.0000 0.0000 0.0000 -69227.1226 0.0000 -69227.1226 -69227.1226 0.0000 -4944.1627 -4764.0776 329585.6008 -4944.1627 -4764.0776 LINE MINIMIZER BRACKET: DX 2.75614e-05 7.20346e-05 DU -0.0753489 0.707586 DUDX -7868.09 -194.468 19849.1 LINE MINIMIZER REDUCING GRADIENT FROM 255933 TO 255.933 PRESSURE: 302 -4972.22 -237.816 -117.171 -237.816 -5209.05 47.5287 -117.171 47.5287 -4489.13 GPRESSURE: 302 -4836.72 -259.481 -101.445 -237.475 -5072.11 40.121 -108.768 49.5691 -4353.31 ENERGY: 302 2187.4929 3714.6735 6071.5730 23.5780 -80392.2339 -935.1442 0.0000 0.0000 0.0000 -69330.0607 0.0000 -69330.0607 -69330.0607 0.0000 -4890.1350 -4754.0474 329585.6008 -4890.1350 -4754.0474 PRESSURE: 303 -4935.33 -235.866 -128.669 -235.866 -5162 59.0174 -128.669 59.0174 -4480.74 GPRESSURE: 303 -4826.91 -254.614 -94.4648 -237.449 -5045.92 57.1267 -106.559 60.9504 -4363.45 ENERGY: 303 2198.6003 3718.0165 6065.8019 26.2984 -80490.4211 -895.0742 0.0000 0.0000 0.0000 -69376.7782 0.0000 -69376.7782 -69376.7782 0.0000 -4859.3559 -4745.4255 329585.6008 -4859.3559 -4745.4255 PRESSURE: 304 -4932.89 -231.408 -153.785 -231.408 -5136.38 86.3832 -153.785 86.3832 -4534.35 GPRESSURE: 304 -4811.35 -243.386 -79.9075 -235.216 -4996.43 93.738 -100.766 85.9023 -4390.32 ENERGY: 304 2328.8169 3764.4552 6057.1157 37.9670 -80690.4237 -797.8779 0.0000 0.0000 0.0000 -69299.9469 0.0000 -69299.9469 -69299.9469 0.0000 -4867.8736 -4732.7024 329585.6008 -4867.8736 -4732.7024 LINE MINIMIZER BRACKET: DX 0.000512517 0.00102503 DU -46.7175 76.8313 DUDX -145947 -35901.4 186417 PRESSURE: 305 -4928.41 -235.187 -132.479 -235.187 -5151.57 63.0471 -132.479 63.0471 -4483.09 GPRESSURE: 305 -4823.95 -252.951 -92.0829 -237.284 -5037.55 62.7991 -105.677 64.7701 -4367.24 ENERGY: 305 2209.8857 3721.9311 6064.1263 27.6041 -80522.4660 -880.8541 0.0000 0.0000 0.0000 -69379.7729 0.0000 -69379.7729 -69379.7729 0.0000 -4854.3548 -4742.9167 329585.6008 -4854.3548 -4742.9167 LINE MINIMIZER BRACKET: DX 0.000165982 0.000859053 DU -2.99471 79.826 DUDX -35901.4 -148.448 186417 LINE MINIMIZER REDUCING GRADIENT FROM 286040 TO 286.04 PRESSURE: 306 -4886.41 -241.922 -126.408 -241.922 -5098.07 58.0498 -126.408 58.0498 -4438.22 GPRESSURE: 306 -4814.82 -249.593 -93.3117 -237.929 -5013.9 66.9545 -103.063 61.8858 -4360.91 ENERGY: 306 2183.0355 3718.9231 6057.1580 27.0439 -80638.3936 -835.1996 0.0000 0.0000 0.0000 -69487.4328 0.0000 -69487.4328 -69487.4328 0.0000 -4807.5688 -4729.8779 329585.6008 -4807.5688 -4729.8779 PRESSURE: 307 -4867.92 -249.704 -120.024 -249.704 -5069.73 52.5397 -120.024 52.5397 -4418.3 GPRESSURE: 307 -4804.87 -246.971 -93.4608 -239.482 -4992.4 71.5809 -98.9296 59.4443 -4356.91 ENERGY: 307 2188.4772 3730.5233 6050.9620 26.8727 -80755.9424 -783.4375 0.0000 0.0000 0.0000 -69542.5449 0.0000 -69542.5449 -69542.5449 0.0000 -4785.3174 -4718.0625 329585.6008 -4785.3174 -4718.0625 PRESSURE: 308 -4900.29 -267.445 -105.842 -267.445 -5087.86 40.4089 -105.842 40.4089 -4453.41 GPRESSURE: 308 -4782.06 -242.53 -90.2561 -244.025 -4954.68 82.9168 -86.2112 56.6642 -4356.19 ENERGY: 308 2297.4053 3797.7294 6041.0601 27.6634 -80995.2877 -661.5617 0.0000 0.0000 0.0000 -69492.9911 0.0000 -69492.9911 -69492.9911 0.0000 -4813.8509 -4697.6425 329585.6008 -4813.8509 -4697.6425 LINE MINIMIZER BRACKET: DX 0.00046858 0.00093716 DU -55.112 49.5537 DUDX -173743 -61086.4 167942 PRESSURE: 309 -4867.45 -254.166 -116.515 -254.166 -5064.82 49.3922 -116.515 49.3922 -4417.86 GPRESSURE: 309 -4799.03 -245.682 -93.1468 -240.521 -4981.65 74.2901 -96.1715 58.3679 -4355.71 ENERGY: 309 2204.7698 3742.7741 6047.9695 26.9374 -80819.4972 -753.1925 0.0000 0.0000 0.0000 -69550.2390 0.0000 -69550.2390 -69550.2390 0.0000 -4783.3751 -4712.1325 329585.6008 -4783.3751 -4712.1325 LINE MINIMIZER BRACKET: DX 0.000251168 0.000685992 DU -7.69414 57.2479 DUDX -61086.4 -320.367 167942 PRESSURE: 310 -4868.5 -255.403 -115.489 -255.403 -5064.75 48.542 -115.489 48.542 -4419 GPRESSURE: 310 -4797.42 -245.325 -92.9595 -240.81 -4978.83 75.0903 -95.3067 58.138 -4355.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2210.8522 3746.8530 6047.1937 26.9738 -80836.9446 -744.6273 0.0000 0.0000 0.0000 -69549.6991 0.0000 -69549.6991 -69549.6991 0.0000 -4784.0833 -4710.5891 329585.6008 -4784.0833 -4710.5891 LINE MINIMIZER BRACKET: DX 0.000251168 6.85992e-05 DU -7.69414 0.539871 DUDX -61086.4 -320.367 16342.3 PRESSURE: 311 -4867.52 -254.288 -116.41 -254.288 -5064.76 49.3097 -116.41 49.3097 -4417.92 GPRESSURE: 311 -4798.87 -245.646 -93.1268 -240.548 -4981.34 74.3716 -96.084 58.3478 -4355.66 ENERGY: 311 2205.3464 3743.1678 6047.8911 26.9407 -80821.2228 -752.3419 0.0000 0.0000 0.0000 -69550.2187 0.0000 -69550.2187 -69550.2187 0.0000 -4783.4016 -4711.9558 329585.6008 -4783.4016 -4711.9558 LINE MINIMIZER BRACKET: DX 0.000251168 6.85992e-06 DU -7.69414 0.0203389 DUDX -61086.4 -320.367 1344.39 PRESSURE: 312 -4867.46 -254.176 -116.503 -254.176 -5064.81 49.3829 -116.503 49.3829 -4417.86 GPRESSURE: 312 -4799.02 -245.676 -93.1443 -240.522 -4981.62 74.2971 -96.162 58.3646 -4355.71 ENERGY: 312 2204.8271 3742.8133 6047.9617 26.9377 -80819.6706 -753.1075 0.0000 0.0000 0.0000 -69550.2382 0.0000 -69550.2382 -69550.2382 0.0000 -4783.3785 -4712.1156 329585.6008 -4783.3785 -4712.1156 LINE MINIMIZER BRACKET: DX 0.000251168 6.85992e-07 DU -7.69414 0.000746452 DUDX -61086.4 -320.367 -153.97 PRESSURE: 313 -4867.45 -254.166 -116.515 -254.166 -5064.82 49.3922 -116.515 49.3922 -4417.86 GPRESSURE: 313 -4799.03 -245.682 -93.1468 -240.521 -4981.65 74.2901 -96.1715 58.3679 -4355.71 ENERGY: 313 2204.7698 3742.7741 6047.9695 26.9374 -80819.4972 -753.1925 0.0000 0.0000 0.0000 -69550.2390 0.0000 -69550.2390 -69550.2390 0.0000 -4783.3751 -4712.1325 329585.6008 -4783.3751 -4712.1325 LINE MINIMIZER REDUCING GRADIENT FROM 288245 TO 288.245 PRESSURE: 314 -4880.8 -242.859 -101.336 -242.859 -5078.64 58.9086 -101.336 58.9086 -4396.09 GPRESSURE: 314 -4797.74 -232.629 -100.991 -228.61 -4985.18 86.1086 -101.569 68.8014 -4322.32 ENERGY: 314 2196.0205 3741.3989 6040.0934 23.7182 -80953.9420 -702.7653 0.0000 0.0000 0.0000 -69655.4762 0.0000 -69655.4762 -69655.4762 0.0000 -4785.1769 -4701.7477 329585.6008 -4785.1769 -4701.7477 PRESSURE: 315 -4919.44 -231.84 -86.5844 -231.84 -5117.9 68.3988 -86.5844 68.3988 -4398.89 GPRESSURE: 315 -4796.67 -219.977 -107.045 -217.179 -4991.77 98.0995 -105.002 79.6014 -4291.1 ENERGY: 315 2219.2330 3754.4553 6033.7151 22.5575 -81089.7722 -646.9193 0.0000 0.0000 0.0000 -69706.7305 0.0000 -69706.7305 -69706.7305 0.0000 -4812.0762 -4693.1814 329585.6008 -4812.0762 -4693.1814 PRESSURE: 316 -5070.24 -211.386 -57.6811 -211.386 -5273.4 89.3061 -57.6811 89.3061 -4480.21 GPRESSURE: 316 -4793.45 -196.59 -113.568 -196 -5013.89 125.139 -105.951 104.511 -4237.24 ENERGY: 316 2360.6024 3824.5397 6024.1203 27.5332 -81365.6622 -518.8799 0.0000 0.0000 0.0000 -69647.7466 0.0000 -69647.7466 -69647.7466 0.0000 -4941.2847 -4681.5249 329585.6008 -4941.2847 -4681.5249 LINE MINIMIZER BRACKET: DX 0.000457896 0.000915791 DU -51.2543 58.9839 DUDX -171005 -53211.7 182104 PRESSURE: 317 -4945.22 -226.951 -80.089 -226.951 -5144.09 72.869 -80.089 72.869 -4408.49 GPRESSURE: 317 -4796.29 -214.391 -109.273 -212.128 -4995.76 103.802 -105.998 84.8181 -4277.96 ENERGY: 317 2240.1479 3765.1533 6031.2640 22.7916 -81151.7600 -619.8808 0.0000 0.0000 0.0000 -69712.2840 0.0000 -69712.2840 -69712.2840 0.0000 -4832.5997 -4690.0020 329585.6008 -4832.5997 -4690.0020 LINE MINIMIZER BRACKET: DX 0.000207155 0.000708636 DU -5.55349 64.5374 DUDX -53211.7 31 182104 LINE MINIMIZER REDUCING GRADIENT FROM 314221 TO 314.221 PRESSURE: 318 -4913.49 -241.76 -76.6349 -241.76 -5101.85 74.2292 -76.6349 74.2292 -4410.01 GPRESSURE: 318 -4764.3 -237.267 -100.751 -228.352 -4956.13 100.036 -101.401 81.0754 -4279.05 ENERGY: 318 2221.3548 3760.9474 6024.3607 21.4670 -81279.9625 -563.7219 0.0000 0.0000 0.0000 -69815.5545 0.0000 -69815.5545 -69815.5545 0.0000 -4808.4506 -4666.4936 329585.6008 -4808.4506 -4666.4936 PRESSURE: 319 -4910.82 -252.936 -74.8489 -252.936 -5085.37 76.8303 -74.8489 76.8303 -4439.38 GPRESSURE: 319 -4736.54 -257.229 -92.8859 -241.143 -4918.27 97.3647 -97.2873 78.1487 -4283.87 ENERGY: 319 2242.0893 3772.5151 6018.1113 22.4141 -81409.3405 -501.7830 0.0000 0.0000 0.0000 -69855.9937 0.0000 -69855.9937 -69855.9937 0.0000 -4811.8565 -4646.2253 329585.6008 -4811.8565 -4646.2253 PRESSURE: 320 -4995.6 -262.367 -75.8843 -262.367 -5128.73 83.6836 -75.8843 83.6836 -4581.37 GPRESSURE: 320 -4696.76 -285.893 -78.883 -253.561 -4846.29 93.4165 -90.398 72.7353 -4304.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2401.6087 3843.0684 6008.2338 30.6577 -81672.5162 -359.8729 0.0000 0.0000 0.0000 -69748.8204 0.0000 -69748.8204 -69748.8204 0.0000 -4901.9000 -4615.7559 329585.6008 -4901.9000 -4615.7559 LINE MINIMIZER BRACKET: DX 0.000428737 0.000857473 DU -40.4392 107.173 DUDX -167628 -21822.2 272630 PRESSURE: 321 -4913.9 -254.7 -74.6728 -254.7 -5085.1 77.42 -74.6728 77.42 -4448.52 GPRESSURE: 321 -4731.62 -260.829 -91.3676 -243.235 -4910.83 96.8866 -96.5133 77.5779 -4285.2 ENERGY: 321 2250.9664 3776.7250 6016.9409 22.8627 -81435.3562 -488.6920 0.0000 0.0000 0.0000 -69856.5532 0.0000 -69856.5532 -69856.5532 0.0000 -4815.8376 -4642.5517 329585.6008 -4815.8376 -4642.5517 LINE MINIMIZER BRACKET: DX 8.57473e-05 0.000771726 DU -0.559574 107.733 DUDX -21822.2 7418.67 272630 PRESSURE: 322 -4912.97 -254.252 -74.6983 -254.252 -5085.06 77.2662 -74.6983 77.2662 -4445.95 GPRESSURE: 322 -4732.91 -259.891 -91.7543 -242.698 -4912.79 97.0168 -96.7024 77.7345 -4284.81 ENERGY: 322 2248.4513 3775.5434 6017.2491 22.7351 -81428.4209 -492.1974 0.0000 0.0000 0.0000 -69856.6395 0.0000 -69856.6395 -69856.6395 0.0000 -4814.6592 -4643.5034 329585.6008 -4814.6592 -4643.5034 LINE MINIMIZER BRACKET: DX 6.2938e-05 2.28094e-05 DU -0.645823 0.0862483 DUDX -21822.2 -363.998 7418.67 PRESSURE: 323 -4913.05 -254.295 -74.695 -254.295 -5085.06 77.2811 -74.695 77.2811 -4446.21 GPRESSURE: 323 -4732.78 -259.985 -91.7154 -242.752 -4912.59 97.0033 -96.6822 77.7182 -4284.85 ENERGY: 323 2248.6978 3775.6596 6017.2182 22.7476 -81429.1136 -491.8476 0.0000 0.0000 0.0000 -69856.6382 0.0000 -69856.6382 -69856.6382 0.0000 -4814.7728 -4643.4077 329585.6008 -4814.7728 -4643.4077 LINE MINIMIZER BRACKET: DX 6.2938e-05 2.28094e-06 DU -0.645823 0.00127545 DUDX -21822.2 -363.998 413.789 PRESSURE: 324 -4912.98 -254.263 -74.6982 -254.263 -5085.06 77.2716 -74.6982 77.2716 -4446 GPRESSURE: 324 -4732.88 -259.912 -91.7471 -242.71 -4912.75 97.0168 -96.6987 77.7338 -4284.81 ENERGY: 324 2248.4998 3775.5663 6017.2430 22.7375 -81428.5550 -492.1285 0.0000 0.0000 0.0000 -69856.6369 0.0000 -69856.6369 -69856.6369 0.0000 -4814.6787 -4643.4814 329585.6008 -4814.6787 -4643.4814 LINE MINIMIZER BRACKET: DX 6.2938e-05 4.49674e-07 DU -0.645823 0.00255965 DUDX -21822.2 -363.998 -210.825 PRESSURE: 325 -4912.97 -254.252 -74.6983 -254.252 -5085.06 77.2662 -74.6983 77.2662 -4445.95 GPRESSURE: 325 -4732.91 -259.891 -91.7543 -242.698 -4912.79 97.0168 -96.7024 77.7345 -4284.81 ENERGY: 325 2248.4513 3775.5434 6017.2491 22.7351 -81428.4209 -492.1974 0.0000 0.0000 0.0000 -69856.6395 0.0000 -69856.6395 -69856.6395 0.0000 -4814.6592 -4643.5034 329585.6008 -4814.6592 -4643.5034 LINE MINIMIZER REDUCING GRADIENT FROM 269075 TO 269.075 PRESSURE: 326 -4818.36 -247.76 -75.3102 -247.76 -5014.89 71.1627 -75.3102 71.1627 -4342.4 GPRESSURE: 326 -4699.23 -259.795 -74.9097 -236.077 -4898.89 94.1714 -80.9627 66.1212 -4251.29 ENERGY: 326 2221.9199 3754.7070 6010.7347 20.2907 -81523.5070 -438.1842 0.0000 0.0000 0.0000 -69954.0388 0.0000 -69954.0388 -69954.0388 0.0000 -4725.2195 -4616.4690 329585.6008 -4725.2195 -4616.4690 PRESSURE: 327 -4747 -241.738 -74.5237 -241.738 -4968.88 64.5095 -74.5237 64.5095 -4263.28 GPRESSURE: 327 -4666.27 -259.613 -57.4365 -229.167 -4887.19 91.0528 -64.5104 54.0858 -4220.47 ENERGY: 327 2226.2720 3747.5382 6004.9065 18.9576 -81619.4932 -379.6883 0.0000 0.0000 0.0000 -70001.5072 0.0000 -70001.5072 -70001.5072 0.0000 -4659.7211 -4591.3142 329585.6008 -4659.7211 -4591.3142 PRESSURE: 328 -4674.58 -231.759 -68.7473 -231.759 -4949.41 49.0535 -68.7473 49.0535 -4177.19 GPRESSURE: 328 -4602.77 -259.583 -21.0319 -214.805 -4870.58 83.2795 -29.6646 28.1753 -4165.39 ENERGY: 328 2329.8704 3774.2436 5995.3943 19.1070 -81814.0579 -248.8814 0.0000 0.0000 0.0000 -69944.3239 0.0000 -69944.3239 -69944.3239 0.0000 -4600.3902 -4546.2451 329585.6008 -4600.3902 -4546.2451 LINE MINIMIZER BRACKET: DX 0.000453874 0.000907748 DU -47.4684 57.1833 DUDX -159632 -49182.7 176208 PRESSURE: 329 -4723.07 -239.338 -73.7113 -239.338 -4956.45 61.2889 -73.7113 61.2889 -4236.15 GPRESSURE: 329 -4652.06 -259.599 -49.5771 -226.126 -4882.9 89.4499 -57.0546 48.5449 -4207.65 ENERGY: 329 2238.0515 3748.7095 6002.5735 18.6885 -81661.8598 -352.6103 0.0000 0.0000 0.0000 -70006.4471 0.0000 -70006.4471 -70006.4471 0.0000 -4638.5548 -4580.8692 329585.6008 -4638.5548 -4580.8692 LINE MINIMIZER BRACKET: DX 0.000198995 0.000708753 DU -4.93985 62.1232 DUDX -49182.7 -341.778 176208 PRESSURE: 330 -4715.63 -238.511 -73.3725 -238.511 -4953.18 60.134 -73.3725 60.134 -4227.6 GPRESSURE: 330 -4647.03 -259.594 -46.7689 -225.029 -4881.52 88.8814 -54.3858 46.5702 -4203.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2243.7148 3749.7619 6001.7760 18.6361 -81677.0010 -342.7527 0.0000 0.0000 0.0000 -70005.8648 0.0000 -70005.8648 -70005.8648 0.0000 -4632.1392 -4577.2455 329585.6008 -4632.1392 -4577.2455 LINE MINIMIZER BRACKET: DX 0.000198995 7.08753e-05 DU -4.93985 0.582234 DUDX -49182.7 -341.778 17124.8 PRESSURE: 331 -4722.32 -239.254 -73.6754 -239.254 -4956.1 61.157 -73.6754 61.157 -4235.28 GPRESSURE: 331 -4651.58 -259.599 -49.2934 -226.017 -4882.76 89.3764 -56.7847 48.3303 -4207.21 ENERGY: 331 2238.5830 3748.7997 6002.4930 18.6823 -81663.3849 -351.6296 0.0000 0.0000 0.0000 -70006.4566 0.0000 -70006.4566 -70006.4566 0.0000 -4637.9011 -4580.5190 329585.6008 -4637.9011 -4580.5190 LINE MINIMIZER BRACKET: DX 7.08753e-06 6.37878e-05 DU -0.00950055 0.591734 DUDX -341.778 1402.91 17124.8 PRESSURE: 332 -4722.52 -239.274 -73.6852 -239.274 -4956.19 61.1831 -73.6852 61.1831 -4235.49 GPRESSURE: 332 -4651.71 -259.597 -49.3672 -226.043 -4882.8 89.3874 -56.854 48.3778 -4207.31 ENERGY: 332 2238.4463 3748.7763 6002.5136 18.6839 -81662.9939 -351.8805 0.0000 0.0000 0.0000 -70006.4542 0.0000 -70006.4542 -70006.4542 0.0000 -4638.0665 -4580.6073 329585.6008 -4638.0665 -4580.6073 LINE MINIMIZER BRACKET: DX 1.81222e-06 6.37878e-05 DU -0.00233193 0.591734 DUDX 956.67 1402.91 17124.8 PRESSURE: 333 -4722.32 -239.254 -73.6754 -239.254 -4956.1 61.157 -73.6754 61.157 -4235.28 GPRESSURE: 333 -4651.58 -259.599 -49.2934 -226.017 -4882.76 89.3764 -56.7847 48.3303 -4207.21 ENERGY: 333 2238.5830 3748.7997 6002.4930 18.6823 -81663.3849 -351.6296 0.0000 0.0000 0.0000 -70006.4566 0.0000 -70006.4566 -70006.4566 0.0000 -4637.9011 -4580.5190 329585.6008 -4637.9011 -4580.5190 LINE MINIMIZER REDUCING GRADIENT FROM 257077 TO 257.077 PRESSURE: 334 -4662.77 -239.675 -75.3593 -239.675 -4889.9 63.5467 -75.3593 63.5467 -4167.81 GPRESSURE: 334 -4619.26 -257.515 -55.169 -222.686 -4841.83 95.266 -62.7064 50.4005 -4170.11 ENERGY: 334 2221.1659 3725.5479 5996.7942 17.5758 -81762.5856 -298.2054 0.0000 0.0000 0.0000 -70099.7072 0.0000 -70099.7072 -70099.7072 0.0000 -4573.4900 -4543.7325 329585.6008 -4573.4900 -4543.7325 PRESSURE: 335 -4625.8 -240.19 -78.1127 -240.19 -4844.97 66.5141 -78.1127 66.5141 -4124.67 GPRESSURE: 335 -4588.06 -255.615 -61.5669 -219.49 -4801.69 101.731 -68.6992 53.1129 -4136.84 ENERGY: 335 2229.2965 3715.7774 5991.8775 17.2663 -81862.5475 -240.8658 0.0000 0.0000 0.0000 -70149.1957 0.0000 -70149.1957 -70149.1957 0.0000 -4531.8162 -4508.8618 329585.6008 -4531.8162 -4508.8618 PRESSURE: 336 -4617.77 -241.889 -86.4833 -241.889 -4817.46 73.4653 -86.4833 73.4653 -4111.17 GPRESSURE: 336 -4527.58 -252.755 -75.693 -213.95 -4722.49 115.393 -80.5998 59.4869 -4080.9 ENERGY: 336 2320.4139 3736.7877 5984.7046 19.0244 -82064.2564 -113.7508 0.0000 0.0000 0.0000 -70117.0765 0.0000 -70117.0765 -70117.0765 0.0000 -4515.4661 -4443.6538 329585.6008 -4515.4661 -4443.6538 LINE MINIMIZER BRACKET: DX 0.000448557 0.000897114 DU -49.4885 32.1192 DUDX -159006 -61520.9 132993 PRESSURE: 337 -4613.89 -240.659 -80.352 -240.659 -4827.35 68.4838 -80.352 68.4838 -4109.99 GPRESSURE: 337 -4568.77 -254.596 -65.8326 -217.635 -4776.56 105.875 -72.4723 54.9248 -4117.74 ENERGY: 337 2247.3945 3716.5769 5989.2031 17.4799 -81926.0775 -202.5295 0.0000 0.0000 0.0000 -70157.9526 0.0000 -70157.9526 -70157.9526 0.0000 -4517.0765 -4487.6882 329585.6008 -4517.0765 -4487.6882 LINE MINIMIZER BRACKET: DX 0.000283545 0.000613569 DU -8.75697 40.8761 DUDX -61520.9 -53.6938 132993 LINE MINIMIZER REDUCING GRADIENT FROM 252500 TO 252.5 PRESSURE: 338 -4605.01 -247.361 -66.2706 -247.361 -4808.59 67.262 -66.2706 67.262 -4159.42 GPRESSURE: 338 -4533.93 -252.548 -62.9566 -214.441 -4734.73 100.483 -69.4063 52.8014 -4118.39 ENERGY: 338 2241.0021 3701.5653 5985.0224 17.6845 -82039.0402 -150.8451 0.0000 0.0000 0.0000 -70244.6111 0.0000 -70244.6111 -70244.6111 0.0000 -4524.3389 -4462.3497 329585.6008 -4524.3389 -4462.3497 PRESSURE: 339 -4616.8 -253.816 -51.9482 -253.816 -4812.43 67.6998 -51.9482 67.6998 -4234.36 GPRESSURE: 339 -4499.63 -250.647 -59.695 -211.271 -4694.47 96.467 -65.9669 52.0767 -4123.62 ENERGY: 339 2265.6856 3701.0502 5981.5829 18.3168 -82152.7532 -95.2489 0.0000 0.0000 0.0000 -70281.3666 0.0000 -70281.3666 -70281.3666 0.0000 -4554.5329 -4439.2420 329585.6008 -4554.5329 -4439.2420 PRESSURE: 340 -4700.66 -265.801 -22.9364 -265.801 -4887.73 73.7581 -22.9364 73.7581 -4459.79 GPRESSURE: 340 -4430.71 -247.044 -52.6475 -204.938 -4618.29 92.5449 -58.5598 54.7787 -4146.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2410.1492 3743.2670 5976.8753 20.8189 -82381.6205 27.9557 0.0000 0.0000 0.0000 -70202.5544 0.0000 -70202.5544 -70202.5544 0.0000 -4682.7296 -4398.5426 329585.6008 -4682.7296 -4398.5426 LINE MINIMIZER BRACKET: DX 0.000442312 0.000884624 DU -36.7555 78.8122 DUDX -139752 -26098.6 204739 PRESSURE: 341 -4622.2 -255.213 -48.6809 -255.213 -4816.37 68.0352 -48.6809 68.0352 -4254.87 GPRESSURE: 341 -4491.79 -250.208 -58.9216 -210.528 -4685.49 95.7471 -65.1521 52.1059 -4125.42 ENERGY: 341 2275.6425 3702.9417 5980.9053 18.5182 -82178.5531 -82.1041 0.0000 0.0000 0.0000 -70282.6495 0.0000 -70282.6495 -70282.6495 0.0000 -4564.4813 -4434.2312 329585.6008 -4564.4813 -4434.2312 LINE MINIMIZER BRACKET: DX 0.000100215 0.000784409 DU -1.28291 80.0951 DUDX -26098.6 -200.991 204739 LINE MINIMIZER REDUCING GRADIENT FROM 210653 TO 210.653 PRESSURE: 342 -4599.03 -247.413 -49.2736 -247.413 -4800.08 62.9844 -49.2736 62.9844 -4225.47 GPRESSURE: 342 -4471.11 -237.751 -57.3361 -198.383 -4675.73 84.4661 -59.8146 43.1825 -4098.39 ENERGY: 342 2272.9368 3686.2730 5977.4816 17.5976 -82272.4243 -40.6415 0.0000 0.0000 0.0000 -70358.7769 0.0000 -70358.7769 -70358.7769 0.0000 -4541.5243 -4415.0782 329585.6008 -4541.5243 -4415.0782 PRESSURE: 343 -4593.37 -238.666 -49.2666 -238.666 -4802.6 58.0617 -49.2666 58.0617 -4218.39 GPRESSURE: 343 -4451.51 -223.719 -55.7931 -184.57 -4667.57 73.2165 -54.4917 34.3256 -4075.66 ENERGY: 343 2300.0688 3681.5108 5974.6970 17.1883 -82366.8542 4.2440 0.0000 0.0000 0.0000 -70389.1453 0.0000 -70389.1453 -70389.1453 0.0000 -4538.1203 -4398.2476 329585.6008 -4538.1203 -4398.2476 PRESSURE: 344 -4635.23 -218.696 -47.0703 -218.696 -4863.55 48.2362 -47.0703 48.2362 -4271.13 GPRESSURE: 344 -4415.72 -191.471 -52.727 -152.734 -4655.85 50.2748 -43.8402 16.4301 -4043 ENERGY: 344 2443.8267 3707.8512 5970.9959 17.8205 -82557.1243 103.9485 0.0000 0.0000 0.0000 -70312.6815 0.0000 -70312.6815 -70312.6815 0.0000 -4589.9704 -4371.5220 329585.6008 -4589.9704 -4371.5220 LINE MINIMIZER BRACKET: DX 0.000470895 0.000941789 DU -30.3683 76.4638 DUDX -113133 -15878.1 178328 PRESSURE: 345 -4594.4 -236.861 -49.168 -236.861 -4805.3 57.0668 -49.168 57.0668 -4219.6 GPRESSURE: 345 -4447.78 -220.786 -55.4659 -181.676 -4666.07 70.9384 -53.4134 32.5398 -4071.58 ENERGY: 345 2309.0757 3681.9909 5974.2157 17.1654 -82385.7828 13.6220 0.0000 0.0000 0.0000 -70389.7131 0.0000 -70389.7131 -70389.7131 0.0000 -4539.7663 -4395.1412 329585.6008 -4539.7663 -4395.1412 LINE MINIMIZER BRACKET: DX 9.41789e-05 0.00084761 DU -0.56783 77.0316 DUDX -15878.1 3552.24 178328 PRESSURE: 346 -4594.15 -237.204 -49.1854 -237.204 -4804.73 57.246 -49.1854 57.246 -4219.27 GPRESSURE: 346 -4448.46 -221.341 -55.5246 -182.224 -4666.33 71.3568 -53.6098 32.8667 -4072.28 ENERGY: 346 2307.3160 3681.8658 5974.3030 17.1682 -82382.2565 11.8736 0.0000 0.0000 0.0000 -70389.7299 0.0000 -70389.7299 -70389.7299 0.0000 -4539.3833 -4395.6915 329585.6008 -4539.3833 -4395.6915 LINE MINIMIZER BRACKET: DX 7.6721e-05 1.74579e-05 DU -0.584602 0.016772 DUDX -15878.1 -49.0759 3552.24 LINE MINIMIZER REDUCING GRADIENT FROM 215771 TO 215.771 PRESSURE: 347 -4537.78 -230.652 -58.1067 -230.652 -4747.74 61.0845 -58.1067 61.0845 -4181.21 GPRESSURE: 347 -4435.57 -219.038 -61.7581 -182.218 -4650.99 71.0614 -61.5552 35.6667 -4080.21 ENERGY: 347 2281.2447 3670.9281 5971.3038 16.9782 -82460.2845 52.5447 0.0000 0.0000 0.0000 -70467.2850 0.0000 -70467.2850 -70467.2850 0.0000 -4488.9097 -4388.9218 329585.6008 -4488.9097 -4388.9218 PRESSURE: 348 -4499.06 -224.603 -66.9292 -224.603 -4711.98 65.7164 -66.9292 65.7164 -4161.71 GPRESSURE: 348 -4422.58 -217.235 -68.0593 -182.607 -4639.41 71.6163 -69.3543 39.4391 -4090.7 ENERGY: 348 2279.3886 3671.1158 5968.8603 17.3637 -82538.6701 96.2375 0.0000 0.0000 0.0000 -70505.7042 0.0000 -70505.7042 -70505.7042 0.0000 -4457.5823 -4384.2296 329585.6008 -4457.5823 -4384.2296 PRESSURE: 349 -4474.72 -213.407 -83.5945 -213.407 -4704.64 77.0326 -83.5945 77.0326 -4178.21 GPRESSURE: 349 -4396.41 -214.632 -80.2418 -183.919 -4628.33 74.8206 -83.9543 49.4555 -4118.88 ENERGY: 349 2348.0047 3704.5390 5965.5373 19.8500 -82696.7629 192.8337 0.0000 0.0000 0.0000 -70465.9981 0.0000 -70465.9981 -70465.9981 0.0000 -4452.5207 -4381.2076 329585.6008 -4452.5207 -4381.2076 LINE MINIMIZER BRACKET: DX 0.000449842 0.000899683 DU -38.4191 39.706 DUDX -128728 -42187.2 130275 PRESSURE: 350 -4486.57 -221.746 -71.1553 -221.746 -4702.32 68.1915 -71.1553 68.1915 -4158.95 GPRESSURE: 350 -4416.2 -216.456 -71.1108 -182.849 -4635.24 72.1103 -73.0757 41.5506 -4096.75 TIMING: 350 CPU: 142.965, 0.38869/step Wall: 142.965, 0.38869/step, 0.394088 hours remaining, 2553.117188 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 2287.2619 3675.2311 5967.8559 17.7606 -82577.1513 118.6980 0.0000 0.0000 0.0000 -70510.3438 0.0000 -70510.3438 -70510.3438 0.0000 -4449.2787 -4382.7318 329585.6008 -4449.2787 -4382.7318 LINE MINIMIZER BRACKET: DX 0.00021985 0.000679833 DU -4.63964 44.3457 DUDX -42187.2 -10.4645 130275 LINE MINIMIZER REDUCING GRADIENT FROM 206614 TO 206.614 PRESSURE: 351 -4467.88 -211.568 -67.6386 -211.568 -4665.19 75.7372 -67.6386 75.7372 -4163.37 GPRESSURE: 351 -4420.48 -208.749 -71.0963 -176.84 -4622.96 84.1325 -74.4745 58.0996 -4111.75 ENERGY: 351 2265.9022 3668.2730 5964.8183 18.7902 -82656.9103 154.7929 0.0000 0.0000 0.0000 -70584.3337 0.0000 -70584.3337 -70584.3337 0.0000 -4432.1475 -4385.0634 329585.6008 -4432.1475 -4385.0634 PRESSURE: 352 -4468.11 -200.169 -64.0267 -200.169 -4645.35 83.1316 -64.0267 83.1316 -4186.28 GPRESSURE: 352 -4426.49 -200.069 -70.8698 -169.636 -4611.85 96.4237 -75.5616 75.0719 -4129.48 ENERGY: 352 2268.7446 3671.0663 5962.2694 20.3788 -82737.1681 193.9541 0.0000 0.0000 0.0000 -70620.7549 0.0000 -70620.7549 -70620.7549 0.0000 -4433.2448 -4389.2696 329585.6008 -4433.2448 -4389.2696 PRESSURE: 353 -4525.35 -173.749 -56.9037 -173.749 -4656.32 98.0754 -56.9037 98.0754 -4287.15 GPRESSURE: 353 -4443.88 -180.159 -70.4486 -151.804 -4592.04 122.321 -77.4896 110.891 -4172.27 ENERGY: 353 2347.7126 3706.1641 5958.6464 25.3080 -82898.8060 281.6252 0.0000 0.0000 0.0000 -70579.3496 0.0000 -70579.3496 -70579.3496 0.0000 -4489.6043 -4402.7293 329585.6008 -4489.6043 -4402.7293 LINE MINIMIZER BRACKET: DX 0.000449014 0.000898028 DU -36.4213 41.4053 DUDX -123039 -38902.2 131544 PRESSURE: 354 -4474.54 -194.604 -62.3968 -194.604 -4641.89 86.4563 -62.3968 86.4563 -4203.07 GPRESSURE: 354 -4429.84 -195.85 -70.7743 -166.008 -4607.03 102.122 -76.031 82.9738 -4138.6 ENERGY: 354 2278.1607 3675.6150 5961.2664 21.2970 -82774.0688 212.9051 0.0000 0.0000 0.0000 -70624.8246 0.0000 -70624.8246 -70624.8246 0.0000 -4439.8314 -4391.8201 329585.6008 -4439.8314 -4391.8201 LINE MINIMIZER BRACKET: DX 0.000205479 0.000692549 DU -4.06968 45.475 DUDX -38902.2 -177.778 131544 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 222378 TO 222.378 PRESSURE: 355 -4504.86 -235.665 -91.2933 -235.665 -4623.88 48.748 -91.2933 48.748 -4063.24 GPRESSURE: 355 -4455.19 -218.627 -112.675 -183.23 -4606.79 45.2312 -73.465 38.5914 -4005.69 ENERGY: 355 2668.7478 3700.0643 5957.2768 19.3476 -82826.1388 163.1010 0.0000 0.0000 0.0000 -70317.6012 0.0000 -70317.6012 -70317.6012 0.0000 -4397.3291 -4355.8893 329585.6008 -4397.3291 -4355.8893 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 307.223 DUDX -222378 -222378 518049 PRESSURE: 356 -4467.37 -213.281 -71.7427 -213.281 -4618.08 77.1188 -71.7427 77.1188 -4126.4 GPRESSURE: 356 -4428.86 -208.911 -83.5888 -177.383 -4594.45 85.2862 -75.896 69.4543 -4073.09 ENERGY: 356 2267.4349 3655.5314 5959.5371 19.0898 -82789.7075 195.8290 0.0000 0.0000 0.0000 -70692.2852 0.0000 -70692.2852 -70692.2852 0.0000 -4403.9479 -4365.4651 329585.6008 -4403.9479 -4365.4651 LINE MINIMIZER BRACKET: DX 0.000611497 0.0014365 DU -67.4606 374.684 DUDX -222378 1341.43 518049 PRESSURE: 357 -4467.46 -211.649 -70.8281 -211.649 -4619.77 78.1218 -70.8281 78.1218 -4132.72 GPRESSURE: 357 -4428.63 -207.835 -82.31 -176.474 -4595.24 86.9699 -75.9268 70.7898 -4078.64 ENERGY: 357 2263.5889 3656.4963 5959.6895 19.2355 -82788.1490 197.4491 0.0000 0.0000 0.0000 -70691.6896 0.0000 -70691.6896 -70691.6896 0.0000 -4406.6499 -4367.5055 329585.6008 -4406.6499 -4367.5055 LINE MINIMIZER BRACKET: DX 6.11497e-05 0.0014365 DU -0.59557 374.684 DUDX -20936.6 1341.43 518049 PRESSURE: 358 -4467.36 -213.117 -71.6514 -213.117 -4618.24 77.2192 -71.6514 77.2192 -4127.02 GPRESSURE: 358 -4428.83 -208.803 -83.4607 -177.292 -4594.53 85.4539 -75.8994 69.5874 -4073.63 ENERGY: 358 2267.0013 3655.6174 5959.5522 19.1037 -82789.5520 195.9902 0.0000 0.0000 0.0000 -70692.2873 0.0000 -70692.2873 -70692.2873 0.0000 -4404.2097 -4365.6638 329585.6008 -4404.2097 -4365.6638 LINE MINIMIZER BRACKET: DX 5.50348e-05 6.11497e-06 DU -0.597709 0.00213963 DUDX -20936.6 -885.511 1341.43 PRESSURE: 359 -4467.36 -213.174 -71.685 -213.174 -4618.19 77.1826 -71.685 77.1826 -4126.8 GPRESSURE: 359 -4428.84 -208.84 -83.5073 -177.323 -4594.5 85.3931 -75.8991 69.539 -4073.44 ENERGY: 359 2267.1554 3655.5863 5959.5468 19.0987 -82789.6084 195.9324 0.0000 0.0000 0.0000 -70692.2888 0.0000 -70692.2888 -70692.2888 0.0000 -4404.1163 -4365.5932 329585.6008 -4404.1163 -4365.5932 LINE MINIMIZER BRACKET: DX 2.19153e-06 3.92344e-06 DU -0.00148444 0.00362406 DUDX -885.511 -87.3773 1341.43 LINE MINIMIZER REDUCING GRADIENT FROM 125628 TO 125.628 PRESSURE: 360 -4470.46 -207.471 -68.368 -207.471 -4617.25 78.198 -68.368 78.198 -4134.81 GPRESSURE: 360 -4438.08 -203.825 -82.747 -172.148 -4600.46 83.6253 -72.8208 69.1432 -4086.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2259.9134 3646.2257 5958.8492 18.7798 -82796.0741 186.1288 0.0000 0.0000 0.0000 -70726.1771 0.0000 -70726.1771 -70726.1771 0.0000 -4407.5052 -4375.0608 329585.6008 -4407.5052 -4375.0608 PRESSURE: 361 -4474.9 -201.613 -64.9676 -201.613 -4618.65 79.1454 -64.9676 79.1454 -4144.84 GPRESSURE: 361 -4447.43 -198.71 -82.0431 -166.878 -4607.79 81.8452 -69.7446 68.7269 -4100.71 ENERGY: 361 2259.5210 3639.9855 5958.2245 18.7011 -82802.5337 176.6705 0.0000 0.0000 0.0000 -70749.4310 0.0000 -70749.4310 -70749.4310 0.0000 -4412.7936 -4385.3081 329585.6008 -4412.7936 -4385.3081 PRESSURE: 362 -4487.94 -189.527 -57.8342 -189.527 -4628.83 80.8417 -57.8342 80.8417 -4171.02 GPRESSURE: 362 -4466.6 -188.237 -80.7234 -156.115 -4626.93 78.2458 -63.5175 67.8337 -4131.46 ENERGY: 362 2279.1533 3637.0248 5957.2295 19.3134 -82815.5965 158.7736 0.0000 0.0000 0.0000 -70764.1019 0.0000 -70764.1019 -70764.1019 0.0000 -4429.2645 -4408.3319 329585.6008 -4429.2645 -4408.3319 PRESSURE: 363 -4530.42 -164.182 -42.4573 -164.182 -4678.12 83.3475 -42.4573 83.3475 -4247.69 GPRESSURE: 363 -4506.52 -166.558 -78.6082 -133.952 -4682.44 70.8373 -50.9946 65.7428 -4203.53 ENERGY: 363 2399.0714 3670.2012 5956.6941 24.1139 -82842.0023 126.9972 0.0000 0.0000 0.0000 -70664.9245 0.0000 -70664.9245 -70664.9245 0.0000 -4485.4097 -4464.1621 329585.6008 -4485.4097 -4464.1621 LINE MINIMIZER BRACKET: DX 0.000623814 0.00124763 DU -14.6709 99.1774 DUDX -57629.3 10684.6 148590 PRESSURE: 364 -4485.54 -191.451 -58.9806 -191.451 -4626.61 80.5897 -58.9806 80.5897 -4166.41 GPRESSURE: 364 -4463.57 -189.896 -80.9276 -157.821 -4623.56 78.8084 -64.4986 67.9752 -4126.45 ENERGY: 364 2274.3011 3636.6417 5957.3593 19.1467 -82813.5536 161.4802 0.0000 0.0000 0.0000 -70764.6246 0.0000 -70764.6246 -70764.6246 0.0000 -4426.1859 -4404.5250 329585.6008 -4426.1859 -4404.5250 LINE MINIMIZER BRACKET: DX 0.000526377 9.74374e-05 DU -15.1935 0.522659 DUDX -57629.3 -11.096 10684.6 LINE MINIMIZER REDUCING GRADIENT FROM 138037 TO 138.037 PRESSURE: 365 -4488.9 -198.326 -58.2951 -198.326 -4614.23 80.0649 -58.2951 80.0649 -4160.32 GPRESSURE: 365 -4484.87 -202.352 -74.261 -172.629 -4623.22 80.9086 -58.8963 69.7902 -4146.05 ENERGY: 365 2259.3657 3629.5035 5956.1385 18.9388 -82823.3463 143.3160 0.0000 0.0000 0.0000 -70816.0839 0.0000 -70816.0839 -70816.0839 0.0000 -4421.1472 -4418.0447 329585.6008 -4421.1472 -4418.0447 PRESSURE: 366 -4497.12 -204.095 -57.4696 -204.095 -4606.6 79.6945 -57.4696 79.6945 -4160.27 GPRESSURE: 366 -4507.19 -213.552 -67.6081 -186.087 -4623.7 83.0955 -53.5222 71.7024 -4166.39 ENERGY: 366 2258.7529 3630.3595 5955.2338 19.2701 -82833.2298 126.5784 0.0000 0.0000 0.0000 -70843.0351 0.0000 -70843.0351 -70843.0351 0.0000 -4421.3279 -4432.4260 329585.6008 -4421.3279 -4432.4260 PRESSURE: 367 -4527.98 -212.402 -55.4151 -212.402 -4605.9 79.3234 -55.4151 79.3234 -4178.45 GPRESSURE: 367 -4554.82 -232.333 -54.2542 -209.084 -4627.39 87.6637 -43.3098 75.7307 -4209.63 ENERGY: 367 2300.5400 3655.7779 5954.4247 21.4984 -82853.2616 97.2656 0.0000 0.0000 0.0000 -70823.7550 0.0000 -70823.7550 -70823.7550 0.0000 -4437.4453 -4463.9487 329585.6008 -4437.4453 -4463.9487 LINE MINIMIZER BRACKET: DX 0.000461699 0.000923398 DU -26.9511 19.2801 DUDX -84876.3 -31913.6 73465.3 PRESSURE: 368 -4504.42 -207.013 -56.8998 -207.013 -4604.34 79.4712 -56.8998 79.4712 -4163.19 GPRESSURE: 368 -4521.16 -219.688 -63.582 -193.543 -4624.43 84.3869 -50.3685 72.8336 -4179.09 ENERGY: 368 2265.3340 3634.7255 5954.8447 19.7267 -82839.2485 117.1384 0.0000 0.0000 0.0000 -70847.4792 0.0000 -70847.4792 -70847.4792 0.0000 -4423.9812 -4441.5611 329585.6008 -4423.9812 -4441.5611 LINE MINIMIZER BRACKET: DX 0.000279098 0.000644299 DU -4.44413 23.7242 DUDX -31913.6 12.4576 73465.3 LINE MINIMIZER REDUCING GRADIENT FROM 123929 TO 123.929 PRESSURE: 369 -4530.76 -200.771 -64.022 -200.771 -4633.53 77.2431 -64.022 77.2431 -4154.73 GPRESSURE: 369 -4552.01 -212.584 -61.0901 -188.67 -4658.42 83.8352 -50.1658 71.9776 -4181.71 ENERGY: 369 2254.5077 3629.6355 5953.7720 18.4276 -82848.4472 99.5281 0.0000 0.0000 0.0000 -70892.5762 0.0000 -70892.5762 -70892.5762 0.0000 -4439.6757 -4464.0485 329585.6008 -4439.6757 -4464.0485 PRESSURE: 370 -4560.98 -194.246 -71.4359 -194.246 -4667.91 75.2826 -71.4359 75.2826 -4151.75 GPRESSURE: 370 -4582.74 -205.188 -58.6875 -183.476 -4693.68 83.666 -50.1796 71.5468 -4185.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2256.3659 3630.8080 5952.8622 17.4211 -82857.7366 83.2132 0.0000 0.0000 0.0000 -70917.0663 0.0000 -70917.0663 -70917.0663 0.0000 -4460.2135 -4487.3883 329585.6008 -4460.2135 -4487.3883 PRESSURE: 371 -4633.21 -180.111 -86.883 -180.111 -4752.07 72.039 -86.883 72.039 -4162.53 GPRESSURE: 371 -4643.99 -189.372 -53.8678 -171.961 -4767.82 84.3509 -50.5473 71.8306 -4198.39 ENERGY: 371 2298.0178 3651.9841 5951.5431 16.2780 -82876.6166 54.3632 0.0000 0.0000 0.0000 -70904.4304 0.0000 -70904.4304 -70904.4304 0.0000 -4515.9393 -4536.7343 329585.6008 -4515.9393 -4536.7343 LINE MINIMIZER BRACKET: DX 0.000447382 0.000894764 DU -24.4901 12.6359 DUDX -77800.9 -31781.7 59992.8 PRESSURE: 372 -4584.24 -189.553 -76.6785 -189.553 -4694.77 74.0533 -76.6785 74.0533 -4153.02 GPRESSURE: 372 -4604 -199.901 -57.0129 -179.691 -4718.86 83.7478 -50.2434 71.467 -4189.49 ENERGY: 372 2265.0675 3635.2956 5952.3286 16.8943 -82864.2735 72.6615 0.0000 0.0000 0.0000 -70922.0261 0.0000 -70922.0261 -70922.0261 0.0000 -4477.3439 -4504.1173 329585.6008 -4477.3439 -4504.1173 LINE MINIMIZER BRACKET: DX 0.000309748 0.000585016 DU -4.95979 17.5957 DUDX -31781.7 24.6269 59992.8 LINE MINIMIZER REDUCING GRADIENT FROM 150974 TO 150.974 PRESSURE: 373 -4619.06 -196.527 -73.2884 -196.527 -4711.83 71.9303 -73.2884 71.9303 -4214.73 GPRESSURE: 373 -4628.18 -206.686 -57.4443 -187.657 -4731.04 78.072 -52.2348 68.7834 -4239.12 ENERGY: 373 2253.1204 3632.2241 5951.0460 16.0928 -82876.7466 56.6051 0.0000 0.0000 0.0000 -70967.6581 0.0000 -70967.6581 -70967.6581 0.0000 -4515.2042 -4532.7813 329585.6008 -4515.2042 -4532.7813 PRESSURE: 374 -4658.65 -202.989 -70.0644 -202.989 -4734.48 69.5311 -70.0644 69.5311 -4282.53 GPRESSURE: 374 -4652.51 -213.045 -58.1736 -195.146 -4744.43 72.2475 -54.5772 65.9476 -4290.43 ENERGY: 374 2254.4111 3634.4616 5949.9651 15.8748 -82889.3300 41.9513 0.0000 0.0000 0.0000 -70992.6661 0.0000 -70992.6661 -70992.6661 0.0000 -4558.5509 -4562.4552 329585.6008 -4558.5509 -4562.4552 PRESSURE: 375 -4752.51 -214.122 -64.2248 -214.122 -4796.76 64.0723 -64.2248 64.0723 -4436.48 GPRESSURE: 375 -4701.94 -224.336 -60.6476 -208.51 -4775.03 60.3493 -60.453 59.9705 -4398.2 ENERGY: 375 2296.6993 3654.9948 5948.4509 17.1986 -82914.9543 16.7813 0.0000 0.0000 0.0000 -70980.8295 0.0000 -70980.8295 -70980.8295 0.0000 -4661.9154 -4625.0567 329585.6008 -4661.9154 -4625.0567 LINE MINIMIZER BRACKET: DX 0.000370687 0.000741375 DU -25.008 11.8366 DUDX -95371.3 -39735 71841.2 PRESSURE: 376 -4689.98 -207.181 -67.9025 -207.181 -4754.16 67.6426 -67.9025 67.6426 -4334.7 GPRESSURE: 376 -4670.13 -217.232 -58.9147 -200.1 -4754.83 68.0002 -56.505 63.8198 -4328.16 ENERGY: 376 2263.4215 3639.3197 5949.3212 16.0768 -82898.4703 32.3443 0.0000 0.0000 0.0000 -70997.9868 0.0000 -70997.9868 -70997.9868 0.0000 -4592.9483 -4584.3713 329585.6008 -4592.9483 -4584.3713 LINE MINIMIZER BRACKET: DX 0.000264435 0.000476939 DU -5.32066 17.1573 DUDX -39735 3.81959 71841.2 LINE MINIMIZER REDUCING GRADIENT FROM 139979 TO 139.979 PRESSURE: 377 -4731 -203.167 -64.2455 -203.167 -4789.29 70.6422 -64.2455 70.6422 -4364.61 GPRESSURE: 377 -4700.8 -215.876 -65.1605 -200.239 -4783.16 70.2351 -58.7634 68.4702 -4355.43 ENERGY: 377 2253.9889 3631.2058 5947.8919 16.0763 -82908.4361 18.1222 0.0000 0.0000 0.0000 -71041.1511 0.0000 -71041.1511 -71041.1511 0.0000 -4628.2974 -4613.1314 329585.6008 -4628.2974 -4613.1314 PRESSURE: 378 -4776.6 -198.538 -60.7217 -198.538 -4829.18 73.3219 -60.7217 73.3219 -4400.38 GPRESSURE: 378 -4731.58 -213.941 -71.5449 -199.791 -4811.87 72.4476 -61.1239 73.0457 -4384.13 ENERGY: 378 2254.8190 3628.2596 5946.6799 16.4750 -82918.5503 5.1936 0.0000 0.0000 0.0000 -71067.1231 0.0000 -71067.1231 -71067.1231 0.0000 -4668.7200 -4642.5266 329585.6008 -4668.7200 -4642.5266 PRESSURE: 379 -4881.54 -187.549 -53.8702 -187.549 -4922.95 77.9324 -53.8702 77.9324 -4489.82 GPRESSURE: 379 -4793.42 -208.484 -84.4644 -197.303 -4870.1 77.0286 -65.8917 82.196 -4446.07 ENERGY: 379 2287.7707 3637.6887 5944.8761 18.5158 -82939.1692 -16.7968 0.0000 0.0000 0.0000 -71067.1148 0.0000 -71067.1148 -71067.1148 0.0000 -4764.7708 -4703.1968 329585.6008 -4764.7708 -4703.1968 LINE MINIMIZER BRACKET: DX 0.000369762 0.000739524 DU -25.972 0.00830171 DUDX -93553.3 -46915.3 47038.2 PRESSURE: 380 -4826.76 -193.299 -57.278 -193.299 -4873.74 75.7483 -57.278 75.7483 -4442.12 GPRESSURE: 380 -4762.45 -211.442 -77.9928 -198.772 -4840.85 74.714 -63.5126 77.6132 -4414.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2266.0335 3630.4349 5945.6778 17.2836 -82928.8010 -6.4433 0.0000 0.0000 0.0000 -71075.8146 0.0000 -71075.8146 -71075.8146 0.0000 -4714.2063 -4672.5488 329585.6008 -4714.2063 -4672.5488 LINE MINIMIZER BRACKET: DX 0.000369674 0.00036985 DU -8.6915 8.6998 DUDX -46915.3 -67.2596 47038.2 LINE MINIMIZER REDUCING GRADIENT FROM 105687 TO 105.687 PRESSURE: 381 -4830.81 -198.872 -63.2511 -198.872 -4883.68 72.4712 -63.2511 72.4712 -4443.8 GPRESSURE: 381 -4774.7 -214.402 -79.8267 -200.814 -4850.68 75.81 -64.5722 77.4776 -4420.41 ENERGY: 381 2258.2080 3617.5952 5944.3741 16.5872 -82929.9114 -18.6098 0.0000 0.0000 0.0000 -71111.7567 0.0000 -71111.7567 -71111.7567 0.0000 -4719.4296 -4681.9285 329585.6008 -4719.4296 -4681.9285 PRESSURE: 382 -4838.32 -204.196 -69.3906 -204.196 -4896.76 69.2057 -69.3906 69.2057 -4449.28 GPRESSURE: 382 -4787.1 -217.129 -81.7576 -202.635 -4860.62 77.0343 -65.6859 77.4622 -4427.16 ENERGY: 382 2256.4587 3607.9422 5943.1835 16.2107 -82931.1443 -29.8961 0.0000 0.0000 0.0000 -71137.2453 0.0000 -71137.2453 -71137.2453 0.0000 -4728.1202 -4691.6279 329585.6008 -4728.1202 -4691.6279 PRESSURE: 383 -4863.41 -214.298 -82.2858 -214.298 -4932.53 62.6269 -82.2858 62.6269 -4471.74 GPRESSURE: 383 -4811.93 -222.152 -86.0703 -205.858 -4881.07 79.8019 -68.2253 77.7387 -4442.83 ENERGY: 383 2271.1717 3598.1813 5941.0702 16.3606 -82933.9434 -49.8606 0.0000 0.0000 0.0000 -71157.0202 0.0000 -71157.0202 -71157.0202 0.0000 -4755.8926 -4711.9464 329585.6008 -4755.8926 -4711.9464 PRESSURE: 384 -4954.19 -233.564 -109.299 -233.564 -5042.12 50.5332 -109.299 50.5332 -4563.28 GPRESSURE: 384 -4861.79 -232.109 -95.4827 -212.282 -4923.68 87.977 -73.4264 80.868 -4483.63 ENERGY: 384 2373.4220 3616.7021 5938.3928 19.9616 -82940.9465 -79.4933 0.0000 0.0000 0.0000 -71071.9612 0.0000 -71071.9612 -71071.9612 0.0000 -4853.1980 -4756.3629 329585.6008 -4853.1980 -4756.3629 LINE MINIMIZER BRACKET: DX 0.00077975 0.0015595 DU -19.775 85.059 DUDX -51995.3 1267.88 108070 PRESSURE: 385 -4860.33 -213.321 -80.9602 -213.321 -4928.38 63.2675 -80.9602 63.2675 -4468.81 GPRESSURE: 385 -4809.48 -221.673 -85.611 -205.559 -4879 79.4872 -67.9538 77.6713 -4441.14 ENERGY: 385 2268.6081 3598.5854 5941.2651 16.2936 -82933.6564 -48.0195 0.0000 0.0000 0.0000 -71156.9236 0.0000 -71156.9236 -71156.9236 0.0000 -4752.5061 -4709.8734 329585.6008 -4752.5061 -4709.8734 LINE MINIMIZER BRACKET: DX 7.7975e-05 0.0015595 DU -0.0965876 85.059 DUDX -4053.15 1267.88 108070 PRESSURE: 386 -4862.61 -214.029 -81.943 -214.029 -4931.48 62.7933 -81.943 62.7933 -4470.96 GPRESSURE: 386 -4811.31 -222.007 -85.9465 -205.76 -4880.56 79.726 -68.1489 77.7259 -4442.38 ENERGY: 386 2270.5004 3598.2715 5941.1191 16.3426 -82933.8653 -49.3982 0.0000 0.0000 0.0000 -71157.0299 0.0000 -71157.0299 -71157.0299 0.0000 -4755.0170 -4711.4150 329585.6008 -4755.0170 -4711.4150 LINE MINIMIZER BRACKET: DX 5.82543e-05 1.97207e-05 DU -0.106267 0.00967914 DUDX -4053.15 -77.7942 1267.88 LINE MINIMIZER REDUCING GRADIENT FROM 107719 TO 107.719 PRESSURE: 387 -4876.95 -214.587 -84.8364 -214.587 -4929.75 63.5729 -84.8364 63.5729 -4533.55 GPRESSURE: 387 -4830.23 -224.254 -77.6789 -206.717 -4875.07 79.6385 -66.504 74.9249 -4491.37 ENERGY: 387 2262.6333 3585.5876 5938.9012 16.9121 -82941.5041 -70.4870 0.0000 0.0000 0.0000 -71207.9569 0.0000 -71207.9569 -71207.9569 0.0000 -4780.0796 -4732.2227 329585.6008 -4780.0796 -4732.2227 PRESSURE: 388 -4903.24 -215.127 -88.3365 -215.127 -4940.81 64.5348 -88.3365 64.5348 -4613.73 GPRESSURE: 388 -4849.53 -226.449 -69.9762 -207.684 -4871.01 80.428 -65.45 72.9108 -4545.74 ENERGY: 388 2289.5288 3582.7093 5937.4544 18.6080 -82949.6320 -88.1564 0.0000 0.0000 0.0000 -71209.4879 0.0000 -71209.4879 -71209.4879 0.0000 -4819.2599 -4755.4251 329585.6008 -4819.2599 -4755.4251 PRESSURE: 389 -4992.89 -215.452 -97.6422 -215.452 -5001.18 66.0375 -97.6422 66.0375 -4825.25 GPRESSURE: 389 -4890.58 -230.057 -56.6326 -209.059 -4867.25 83.7738 -65.5079 70.3979 -4668.93 ENERGY: 389 2447.7210 3606.3581 5937.1728 25.8925 -82967.1768 -113.2559 0.0000 0.0000 0.0000 -71063.2883 0.0000 -71063.2883 -71063.2883 0.0000 -4939.7752 -4808.9224 329585.6008 -4939.7752 -4808.9224 LINE MINIMIZER BRACKET: DX 0.000701179 0.00140236 DU -1.53102 146.2 DUDX -37438.9 33343.7 175252 PRESSURE: 390 -4889.43 -214.897 -86.5832 -214.897 -4934.03 64.034 -86.5832 64.034 -4573.97 GPRESSURE: 390 -4840.44 -225.441 -73.4851 -207.246 -4872.74 79.9181 -65.8368 73.7254 -4519.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2272.5765 3582.8394 5938.0216 17.6637 -82945.7823 -80.2889 0.0000 0.0000 0.0000 -71214.9700 0.0000 -71214.9700 -71214.9700 0.0000 -4799.1440 -4744.2684 329585.6008 -4799.1440 -4744.2684 LINE MINIMIZER BRACKET: DX 0.000372137 0.000329042 DU -7.01307 5.48205 DUDX -37438.9 58.5343 33343.7 LINE MINIMIZER REDUCING GRADIENT FROM 115665 TO 115.665 PRESSURE: 391 -4906.63 -204.983 -79.0221 -204.983 -4961.08 65.2582 -79.0221 65.2582 -4548.24 GPRESSURE: 391 -4860.76 -223.773 -71.5325 -204.683 -4902.81 76.0072 -70.4053 71.5401 -4499.71 ENERGY: 391 2266.9478 3571.0993 5936.2572 18.2401 -82961.1736 -100.7581 0.0000 0.0000 0.0000 -71269.3873 0.0000 -71269.3873 -71269.3873 0.0000 -4805.3177 -4754.4253 329585.6008 -4805.3177 -4754.4253 PRESSURE: 392 -4938.15 -195.399 -71.6487 -195.399 -5001.22 67.1601 -71.6487 67.1601 -4537.04 GPRESSURE: 392 -4882.44 -222.093 -69.7062 -202.197 -4933.53 72.6166 -75.1956 69.8031 -4482.34 ENERGY: 392 2285.9834 3570.8043 5935.1421 19.4872 -82977.2521 -118.2737 0.0000 0.0000 0.0000 -71284.1087 0.0000 -71284.1087 -71284.1087 0.0000 -4825.4692 -4766.1054 329585.6008 -4825.4692 -4766.1054 PRESSURE: 393 -5042.7 -177.124 -56.9893 -177.124 -5119.61 72.1166 -56.9893 72.1166 -4558.31 GPRESSURE: 393 -4928.69 -218.545 -65.9457 -197.294 -4995.92 66.5035 -85.006 66.8646 -4455.05 ENERGY: 393 2397.5354 3604.4607 5934.7317 23.7737 -83010.7734 -144.4466 0.0000 0.0000 0.0000 -71194.7184 0.0000 -71194.7184 -71194.7184 0.0000 -4906.8732 -4793.2220 329585.6008 -4906.8732 -4793.2220 LINE MINIMIZER BRACKET: DX 0.000643464 0.00128693 DU -14.7214 89.3903 DUDX -53600.7 8132.74 130453 PRESSURE: 394 -4933.24 -196.656 -72.6211 -196.656 -4995.21 66.8971 -72.6211 66.8971 -4537.66 GPRESSURE: 394 -4879.56 -222.338 -69.9545 -202.539 -4929.45 73.0574 -74.5715 70.031 -4484.45 ENERGY: 394 2282.0873 3570.1915 5935.2513 19.2875 -82975.1091 -116.1448 0.0000 0.0000 0.0000 -71284.4361 0.0000 -71284.4361 -71284.4361 0.0000 -4822.0355 -4764.4891 329585.6008 -4822.0355 -4764.4891 LINE MINIMIZER BRACKET: DX 0.000559088 8.43751e-05 DU -15.0488 0.32745 DUDX -53600.7 58.3842 8132.74 LINE MINIMIZER REDUCING GRADIENT FROM 103267 TO 103.267 PRESSURE: 395 -4929.93 -198.296 -77.5066 -198.296 -4996.6 63.7339 -77.5066 63.7339 -4565.66 GPRESSURE: 395 -4891.01 -228.996 -72.8853 -203.394 -4945.52 62.2133 -75.0866 62.7652 -4519.94 ENERGY: 395 2268.6101 3567.1530 5933.3161 18.2563 -82988.5225 -130.2894 0.0000 0.0000 0.0000 -71331.4764 0.0000 -71331.4764 -71331.4764 0.0000 -4830.7282 -4785.4910 329585.6008 -4830.7282 -4785.4910 PRESSURE: 396 -4939.63 -200.017 -82.6489 -200.017 -5009.54 60.1986 -82.6489 60.1986 -4607.81 GPRESSURE: 396 -4904.07 -235.614 -76.4505 -204.332 -4962.65 50.892 -76.2377 55.0681 -4558.92 ENERGY: 396 2281.1753 3574.7880 5931.9423 18.0424 -83002.4860 -141.7810 0.0000 0.0000 0.0000 -71338.3189 0.0000 -71338.3189 -71338.3189 0.0000 -4852.3269 -4808.5433 329585.6008 -4852.3269 -4808.5433 PRESSURE: 397 -4997.84 -203.415 -93.5165 -203.415 -5071.02 52.3229 -93.5165 52.3229 -4733.98 GPRESSURE: 397 -4934.88 -248.386 -85.5336 -206.169 -5000.88 27.2944 -80.4357 38.8969 -4646.65 ENERGY: 397 2384.3756 3622.0437 5931.0001 20.4438 -83032.0680 -156.8600 0.0000 0.0000 0.0000 -71231.0648 0.0000 -71231.0648 -71231.0648 0.0000 -4934.2783 -4860.8061 329585.6008 -4934.2783 -4860.8061 LINE MINIMIZER BRACKET: DX 0.000650607 0.00130121 DU -6.84254 107.254 DUDX -41442.1 20445.9 144762 PRESSURE: 398 -4934.99 -199.466 -80.9078 -199.466 -5004.01 61.3833 -80.9078 61.3833 -4592.34 GPRESSURE: 398 -4899.58 -233.464 -75.187 -204.039 -4956.9 54.6536 -75.7746 57.6294 -4545.67 ENERGY: 398 2274.1489 3571.0870 5932.3315 18.0182 -82997.8255 -138.2787 0.0000 0.0000 0.0000 -71340.5187 0.0000 -71340.5187 -71340.5187 0.0000 -4843.7801 -4800.7157 329585.6008 -4843.7801 -4800.7157 LINE MINIMIZER BRACKET: DX 0.000435799 0.000214808 DU -9.04233 2.19979 DUDX -41442.1 -0.0297434 20445.9 LINE MINIMIZER REDUCING GRADIENT FROM 110038 TO 110.038 PRESSURE: 399 -4931.46 -204.268 -92.5859 -204.268 -4990.31 52.0704 -92.5859 52.0704 -4575.15 GPRESSURE: 399 -4920.03 -237.018 -81.7346 -203.297 -4963.28 45.728 -78.6579 48.8016 -4547.5 ENERGY: 399 2257.9820 3569.7990 5930.3712 17.5244 -83010.2183 -152.5410 0.0000 0.0000 0.0000 -71387.0828 0.0000 -71387.0828 -71387.0828 0.0000 -4832.3060 -4810.2687 329585.6008 -4832.3060 -4810.2687 PRESSURE: 400 -4940.75 -207.853 -104.903 -207.853 -4989.91 42.903 -104.903 42.903 -4572.21 GPRESSURE: 400 -4941.89 -239.775 -89.0232 -201.674 -4972.15 37.0982 -82.2503 40.2862 -4552.78 TIMING: 400 CPU: 162.228, 0.385266/step Wall: 162.228, 0.385266/step, 0.385266 hours remaining, 2553.117188 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 2266.9582 3577.9328 5929.0334 18.1711 -83023.2861 -164.4479 0.0000 0.0000 0.0000 -71395.6386 0.0000 -71395.6386 -71395.6386 0.0000 -4834.2903 -4822.2730 329585.6008 -4834.2903 -4822.2730 PRESSURE: 401 -4996.6 -212.062 -131.495 -212.062 -5028.37 25.1152 -131.495 25.1152 -4609.19 GPRESSURE: 401 -4988.81 -243.566 -106.088 -196.394 -4996.71 21.0081 -91.8819 24.4805 -4573.7 ENERGY: 401 2359.5336 3622.7621 5927.7752 23.1459 -83050.9997 -181.2252 0.0000 0.0000 0.0000 -71299.0082 0.0000 -71299.0082 -71299.0082 0.0000 -4878.0525 -4853.0755 329585.6008 -4878.0525 -4853.0755 LINE MINIMIZER BRACKET: DX 0.000596664 0.00119333 DU -8.5558 96.6304 DUDX -46029.9 17636.9 144225 PRESSURE: 402 -4936.83 -206.981 -101.479 -206.981 -4988.67 45.4096 -101.479 45.4096 -4571.59 GPRESSURE: 402 -4935.64 -239.088 -86.9706 -202.205 -4969.43 39.4355 -81.2222 42.5957 -4550.97 ENERGY: 402 2261.9857 3574.7439 5929.3451 17.8754 -83019.5837 -161.3985 0.0000 0.0000 0.0000 -71397.0322 0.0000 -71397.0322 -71397.0322 0.0000 -4832.3631 -4818.6796 329585.6008 -4832.3631 -4818.6796 LINE MINIMIZER BRACKET: DX 0.000432116 0.000164548 DU -9.94943 1.39362 DUDX -46029.9 113.463 17636.9 PRESSURE: 403 -4936.01 -206.698 -100.6 -206.698 -4988.5 46.072 -100.6 46.072 -4571.57 GPRESSURE: 403 -4934.06 -238.859 -86.4548 -202.295 -4968.74 40.0571 -80.9711 43.2074 -4550.5 ENERGY: 403 2260.9946 3574.0261 5929.4338 17.8127 -83018.6204 -160.5682 0.0000 0.0000 0.0000 -71396.9214 0.0000 -71396.9214 -71396.9214 0.0000 -4832.0272 -4817.7669 329585.6008 -4832.0272 -4817.7669 LINE MINIMIZER BRACKET: DX 4.32116e-05 0.000164548 DU -0.110788 1.39362 DUDX -4492.93 113.463 17636.9 PRESSURE: 404 -4936.76 -206.958 -101.395 -206.958 -4988.66 45.4795 -101.395 45.4795 -4571.58 GPRESSURE: 404 -4935.49 -239.071 -86.9221 -202.219 -4969.38 39.5003 -81.2007 42.6602 -4550.92 ENERGY: 404 2261.8807 3574.6698 5929.3538 17.8688 -83019.4943 -161.3160 0.0000 0.0000 0.0000 -71397.0372 0.0000 -71397.0372 -71397.0372 0.0000 -4832.3347 -4818.5961 329585.6008 -4832.3347 -4818.5961 LINE MINIMIZER BRACKET: DX 3.88904e-05 4.32116e-06 DU -0.115781 0.00499266 DUDX -4492.93 -347.176 113.463 PRESSURE: 405 -4936.77 -206.959 -101.403 -206.959 -4988.66 45.4752 -101.403 45.4752 -4571.58 GPRESSURE: 405 -4935.51 -239.071 -86.9259 -202.215 -4969.38 39.4966 -81.2015 42.6568 -4550.92 ENERGY: 405 2261.8928 3574.6784 5929.3528 17.8696 -83019.5030 -161.3256 0.0000 0.0000 0.0000 -71397.0350 0.0000 -71397.0350 -71397.0350 0.0000 -4832.3360 -4818.6037 329585.6008 -4832.3360 -4818.6037 LINE MINIMIZER BRACKET: DX 3.88904e-05 4.9921e-07 DU -0.115781 0.00217451 DUDX -4492.93 -347.176 -293.954 PRESSURE: 406 -4936.76 -206.958 -101.395 -206.958 -4988.66 45.4795 -101.395 45.4795 -4571.58 GPRESSURE: 406 -4935.49 -239.071 -86.9221 -202.219 -4969.38 39.5003 -81.2007 42.6602 -4550.92 ENERGY: 406 2261.8807 3574.6698 5929.3538 17.8688 -83019.4943 -161.3160 0.0000 0.0000 0.0000 -71397.0372 0.0000 -71397.0372 -71397.0372 0.0000 -4832.3347 -4818.5961 329585.6008 -4832.3347 -4818.5961 LINE MINIMIZER REDUCING GRADIENT FROM 89806.9 TO 89.8069 PRESSURE: 407 -4939.81 -213.738 -73.0653 -213.738 -4983.81 36.9945 -73.0653 36.9945 -4562.47 GPRESSURE: 407 -4948.38 -243.229 -65.7185 -208.088 -4975.93 35.6586 -62.6468 38.7079 -4551.97 ENERGY: 407 2252.1440 3576.8754 5927.1768 17.2188 -83038.3538 -172.5951 0.0000 0.0000 0.0000 -71437.5339 0.0000 -71437.5339 -71437.5339 0.0000 -4828.6957 -4825.4259 329585.6008 -4828.6957 -4825.4259 PRESSURE: 408 -4954.79 -219.747 -45.2664 -219.747 -4989.89 28.6185 -45.2664 28.6185 -4564.45 GPRESSURE: 408 -4963.68 -246.93 -45.3544 -213.41 -4984.21 32.4198 -44.9723 35.3332 -4554.93 ENERGY: 408 2264.0399 3587.9388 5925.3591 17.0039 -83057.7337 -182.0634 0.0000 0.0000 0.0000 -71445.4555 0.0000 -71445.4555 -71445.4555 0.0000 -4836.3751 -4834.2738 329585.6008 -4836.3751 -4834.2738 PRESSURE: 409 -5020.68 -230.635 8.36812 -230.635 -5034.63 12.0822 8.36812 12.0822 -4601.35 GPRESSURE: 409 -5001.73 -253.965 -7.56535 -223.401 -5005.95 27.7055 -12.6909 30.1728 -4565.96 ENERGY: 409 2352.0214 3636.7024 5922.6883 17.9082 -83098.0561 -195.4773 0.0000 0.0000 0.0000 -71364.2130 0.0000 -71364.2130 -71364.2130 0.0000 -4885.5523 -4857.8803 329585.6008 -4885.5523 -4857.8803 LINE MINIMIZER BRACKET: DX 0.000632493 0.00126499 DU -7.92161 81.2425 DUDX -38183.2 13158.4 115125 PRESSURE: 410 -4949.8 -218.24 -52.3271 -218.24 -4987.31 30.7881 -52.3271 30.7881 -4562.88 GPRESSURE: 410 -4959.52 -245.988 -50.4812 -212.064 -4981.94 33.2261 -49.4065 36.1792 -4553.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2258.9418 3584.2596 5925.7922 17.0171 -83052.7195 -179.8114 0.0000 0.0000 0.0000 -71446.5203 0.0000 -71446.5203 -71446.5203 0.0000 -4833.3314 -4831.8159 329585.6008 -4833.3314 -4831.8159 LINE MINIMIZER BRACKET: DX 0.000470467 0.000162026 DU -8.98637 1.06476 DUDX -38183.2 27.4129 13158.4 LINE MINIMIZER REDUCING GRADIENT FROM 91222.7 TO 91.2227 PRESSURE: 411 -4970.4 -218.003 -54.7324 -218.003 -5000.28 30.8221 -54.7324 30.8221 -4607.43 GPRESSURE: 411 -4972.17 -241.296 -62.6964 -207.586 -4994.47 34.8131 -61.8985 38.6506 -4592.81 ENERGY: 411 2251.4051 3584.2661 5923.1656 16.2573 -83073.3907 -188.2664 0.0000 0.0000 0.0000 -71486.5629 0.0000 -71486.5629 -71486.5629 0.0000 -4859.3716 -4853.1477 329585.6008 -4859.3716 -4853.1477 PRESSURE: 412 -5001.3 -217.748 -57.8579 -217.748 -5023.66 29.9044 -57.8579 29.9044 -4662.76 GPRESSURE: 412 -4986.31 -236.482 -75.7607 -203.041 -5009.02 35.6556 -75.2348 40.2988 -4633.47 ENERGY: 412 2261.6870 3592.0439 5920.9084 15.9107 -83094.6659 -194.9165 0.0000 0.0000 0.0000 -71499.0324 0.0000 -71499.0324 -71499.0324 0.0000 -4895.9042 -4876.2666 329585.6008 -4895.9042 -4876.2666 PRESSURE: 413 -5094.23 -217.727 -66.1981 -217.727 -5101.03 25.3624 -66.1981 25.3624 -4805.24 GPRESSURE: 413 -5019.25 -227.05 -104.36 -194.263 -5043.63 35.2717 -104.391 41.303 -4719.7 ENERGY: 413 2336.3877 3630.8952 5917.5913 16.6692 -83138.8707 -202.6501 0.0000 0.0000 0.0000 -71439.9774 0.0000 -71439.9774 -71439.9774 0.0000 -5000.1682 -4927.5273 329585.6008 -5000.1682 -4927.5273 LINE MINIMIZER BRACKET: DX 0.000589556 0.00117911 DU -12.4696 59.055 DUDX -44600 2448.34 98073.9 PRESSURE: 414 -4997.68 -217.773 -57.5204 -217.773 -5020.83 30.0249 -57.5204 30.0249 -4656.71 GPRESSURE: 414 -4984.77 -236.967 -74.4267 -203.497 -5007.45 35.5903 -73.8724 40.1561 -4629.29 ENERGY: 414 2259.8523 3590.9165 5921.1169 15.9254 -83092.4776 -194.3336 0.0000 0.0000 0.0000 -71499.0000 0.0000 -71499.0000 -71499.0000 0.0000 -4891.7397 -4873.8359 329585.6008 -4891.7397 -4873.8359 LINE MINIMIZER BRACKET: DX 5.89556e-05 0.00117911 DU -0.0323923 59.055 DUDX -2276.95 2448.34 98073.9 PRESSURE: 415 -4999.81 -217.743 -57.7253 -217.743 -5022.5 29.9587 -57.7253 29.9587 -4660.27 GPRESSURE: 415 -4985.68 -236.665 -75.22 -203.213 -5008.39 35.6327 -74.6842 40.2453 -4631.75 ENERGY: 415 2260.9160 3591.5741 5920.9931 15.9162 -83093.7728 -194.6807 0.0000 0.0000 0.0000 -71499.0541 0.0000 -71499.0541 -71499.0541 0.0000 -4894.1924 -4875.2729 329585.6008 -4894.1924 -4875.2729 LINE MINIMIZER BRACKET: DX 3.48805e-05 2.40751e-05 DU -0.0540577 0.0216653 DUDX -2276.95 518.05 2448.34 PRESSURE: 416 -4999.54 -217.745 -57.7023 -217.745 -5022.29 29.97 -57.7023 29.97 -4659.81 GPRESSURE: 416 -4985.56 -236.702 -75.1234 -203.246 -5008.28 35.6304 -74.5841 40.2367 -4631.44 ENERGY: 416 2260.7793 3591.4902 5921.0085 15.9172 -83093.6098 -194.6375 0.0000 0.0000 0.0000 -71499.0520 0.0000 -71499.0520 -71499.0520 0.0000 -4893.8824 -4875.0912 329585.6008 -4893.8824 -4875.0912 LINE MINIMIZER BRACKET: DX 4.36925e-06 2.40751e-05 DU -0.00205725 0.0216653 DUDX 167.958 518.05 2448.34 PRESSURE: 417 -4999.81 -217.743 -57.7253 -217.743 -5022.5 29.9587 -57.7253 29.9587 -4660.27 GPRESSURE: 417 -4985.68 -236.665 -75.22 -203.213 -5008.39 35.6327 -74.6842 40.2453 -4631.75 ENERGY: 417 2260.9160 3591.5741 5920.9931 15.9162 -83093.7728 -194.6807 0.0000 0.0000 0.0000 -71499.0541 0.0000 -71499.0541 -71499.0541 0.0000 -4894.1924 -4875.2729 329585.6008 -4894.1924 -4875.2729 LINE MINIMIZER REDUCING GRADIENT FROM 105338 TO 105.338 PRESSURE: 418 -5018.1 -233.283 -58.2294 -233.283 -5036.69 23.7723 -58.2294 23.7723 -4659.94 GPRESSURE: 418 -4999.32 -242.17 -74.229 -210.426 -5022.07 29.2519 -74.122 33.5444 -4635.96 ENERGY: 418 2256.4030 3586.9532 5918.0685 15.0518 -83115.5522 -202.2877 0.0000 0.0000 0.0000 -71541.3633 0.0000 -71541.3633 -71541.3633 0.0000 -4904.9124 -4885.7809 329585.6008 -4904.9124 -4885.7809 PRESSURE: 419 -5047.22 -248.272 -58.7866 -248.272 -5061.93 17.6671 -58.7866 17.6671 -4672.31 GPRESSURE: 419 -5013.78 -247.193 -73.3531 -217.169 -5037.33 23.1902 -73.6841 27.1443 -4643.08 ENERGY: 419 2268.8305 3589.6670 5915.7325 14.8343 -83138.2913 -207.8414 0.0000 0.0000 0.0000 -71557.0684 0.0000 -71557.0684 -71557.0684 0.0000 -4927.1520 -4898.0663 329585.6008 -4927.1520 -4898.0663 PRESSURE: 420 -5137.07 -276.926 -60.6811 -276.926 -5143.61 5.94567 -60.6811 5.94567 -4734.56 GPRESSURE: 420 -5044.26 -256.158 -72.599 -229.635 -5070.74 12.2223 -73.8374 15.4952 -4665.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2344.5706 3617.1070 5912.7977 16.1026 -83185.8114 -212.6629 0.0000 0.0000 0.0000 -71507.8964 0.0000 -71507.8964 -71507.8964 0.0000 -5005.0787 -4926.8248 329585.6008 -5005.0787 -4926.8248 LINE MINIMIZER BRACKET: DX 0.000529642 0.00105928 DU -15.7052 49.172 DUDX -54717.7 -4154.52 96871.5 PRESSURE: 421 -5054.28 -251.221 -58.9237 -251.221 -5068.07 16.4877 -58.9237 16.4877 -4676.23 GPRESSURE: 421 -5016.72 -248.158 -73.2089 -218.481 -5040.35 22.0428 -73.6307 25.9317 -4644.79 ENERGY: 421 2273.3496 3591.0903 5915.3365 14.8629 -83142.8551 -208.7035 0.0000 0.0000 0.0000 -71556.9194 0.0000 -71556.9194 -71556.9194 0.0000 -4932.8635 -4900.6185 329585.6008 -4932.8635 -4900.6185 LINE MINIMIZER BRACKET: DX 0.000529642 0.000105928 DU -15.7052 0.149047 DUDX -54717.7 -4154.52 5953.68 PRESSURE: 422 -5049.78 -249.364 -58.8254 -249.364 -5064.16 17.2352 -58.8254 17.2352 -4673.69 GPRESSURE: 422 -5014.85 -247.543 -73.2858 -217.649 -5038.44 22.7706 -73.6499 26.7002 -4643.68 ENERGY: 422 2270.4391 3590.1642 5915.5818 14.8422 -83139.9716 -208.1732 0.0000 0.0000 0.0000 -71557.1174 0.0000 -71557.1174 -71557.1174 0.0000 -4929.2084 -4898.9889 329585.6008 -4929.2084 -4898.9889 LINE MINIMIZER BRACKET: DX 3.95645e-05 6.63639e-05 DU -0.0490061 0.198053 DUDX -4154.52 -378.831 5953.68 PRESSURE: 423 -5050.22 -249.556 -58.8435 -249.556 -5064.54 17.1607 -58.8435 17.1607 -4673.93 GPRESSURE: 423 -5015.03 -247.611 -73.2867 -217.739 -5038.63 22.6977 -73.6565 26.6237 -4643.79 ENERGY: 423 2270.7182 3590.2516 5915.5569 14.8439 -83140.2594 -208.2277 0.0000 0.0000 0.0000 -71557.1165 0.0000 -71557.1165 -71557.1165 0.0000 -4929.5658 -4899.1504 329585.6008 -4929.5658 -4899.1504 LINE MINIMIZER BRACKET: DX 3.95645e-05 6.63639e-06 DU -0.0490061 0.000945042 DUDX -4154.52 -378.831 254.492 PRESSURE: 424 -5049.94 -249.436 -58.833 -249.436 -5064.29 17.2052 -58.833 17.2052 -4673.78 GPRESSURE: 424 -5014.92 -247.57 -73.287 -217.685 -5038.5 22.7409 -73.6529 26.6689 -4643.72 ENERGY: 424 2270.5402 3590.1959 5915.5727 14.8428 -83140.0757 -208.1930 0.0000 0.0000 0.0000 -71557.1171 0.0000 -71557.1171 -71557.1171 0.0000 -4929.3375 -4899.0470 329585.6008 -4929.3375 -4899.0470 LINE MINIMIZER BRACKET: DX 3.95645e-05 2.41165e-06 DU -0.0490061 0.000363425 DUDX -4154.52 -378.831 -148.626 PRESSURE: 425 -5049.78 -249.364 -58.8254 -249.364 -5064.16 17.2352 -58.8254 17.2352 -4673.69 GPRESSURE: 425 -5014.85 -247.543 -73.2858 -217.649 -5038.44 22.7706 -73.6499 26.7002 -4643.68 ENERGY: 425 2270.4391 3590.1642 5915.5818 14.8422 -83139.9716 -208.1732 0.0000 0.0000 0.0000 -71557.1174 0.0000 -71557.1174 -71557.1174 0.0000 -4929.2084 -4898.9889 329585.6008 -4929.2084 -4898.9889 LINE MINIMIZER REDUCING GRADIENT FROM 94484.3 TO 94.4843 PRESSURE: 426 -5055.12 -253.014 -59.2044 -253.014 -5066.35 27.1021 -59.2044 27.1021 -4701.41 GPRESSURE: 426 -5027.63 -249.771 -64.5557 -222.637 -5048.51 35.7756 -70.4615 35.291 -4672.85 ENERGY: 426 2256.5206 3587.4773 5912.9303 14.9435 -83156.3682 -212.1783 0.0000 0.0000 0.0000 -71596.6748 0.0000 -71596.6748 -71596.6748 0.0000 -4940.9600 -4916.3281 329585.6008 -4940.9600 -4916.3281 PRESSURE: 427 -5070.62 -257.008 -60.2837 -257.008 -5078.21 37.1229 -60.2837 37.1229 -4739.45 GPRESSURE: 427 -5041.14 -252.424 -56.508 -228.004 -5059.46 49.1417 -68.0591 44.2238 -4703.86 ENERGY: 427 2258.3767 3591.6127 5910.6070 15.4002 -83173.4256 -214.3456 0.0000 0.0000 0.0000 -71611.7746 0.0000 -71611.7746 -71611.7746 0.0000 -4962.7568 -4934.8202 329585.6008 -4962.7568 -4934.8202 PRESSURE: 428 -5132.67 -265.46 -64.4207 -265.46 -5131.44 57.7589 -64.4207 57.7589 -4846.33 GPRESSURE: 428 -5070.77 -258.535 -42.3327 -239.354 -5084.5 77.0819 -65.5505 63.2149 -4771.3 ENERGY: 428 2309.9121 3620.2279 5906.8791 17.3658 -83209.8994 -213.0135 0.0000 0.0000 0.0000 -71568.5280 0.0000 -71568.5280 -71568.5280 0.0000 -5036.8121 -4975.5196 329585.6008 -5036.8121 -4975.5196 LINE MINIMIZER BRACKET: DX 0.000547166 0.00109433 DU -15.0998 43.2466 DUDX -50011.9 -5379.47 84579.8 PRESSURE: 429 -5074.97 -257.842 -60.5493 -257.842 -5081.81 39.1252 -60.5493 39.1252 -4748.31 GPRESSURE: 429 -5043.95 -253.003 -54.947 -229.114 -5061.83 51.8352 -67.6391 46.0295 -4710.31 ENERGY: 429 2260.6515 3593.2557 5910.1801 15.5338 -83176.9529 -214.5556 0.0000 0.0000 0.0000 -71611.8876 0.0000 -71611.8876 -71611.8876 0.0000 -4968.3621 -4938.6937 329585.6008 -4968.3621 -4938.6937 LINE MINIMIZER BRACKET: DX 0.000109433 0.000984899 DU -0.112923 43.3596 DUDX -5379.47 3570.4 84579.8 PRESSURE: 430 -5073.22 -257.518 -60.4292 -257.518 -5080.36 38.3533 -60.4292 38.3533 -4744.8 GPRESSURE: 430 -5042.85 -252.778 -55.5351 -228.681 -5060.9 50.7956 -67.785 45.3313 -4707.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2259.6936 3592.5861 5910.3442 15.4803 -83175.5700 -214.4831 0.0000 0.0000 0.0000 -71611.9489 0.0000 -71611.9489 -71611.9489 0.0000 -4966.1267 -4937.1718 329585.6008 -4966.1267 -4937.1718 LINE MINIMIZER BRACKET: DX 6.69848e-05 4.24484e-05 DU -0.174236 0.0613126 DUDX -5379.47 97.4212 3570.4 PRESSURE: 431 -5072.95 -257.471 -60.4243 -257.471 -5080.15 38.2341 -60.4243 38.2341 -4744.27 GPRESSURE: 431 -5042.66 -252.747 -55.6416 -228.617 -5060.76 50.6337 -67.8217 45.2245 -4707.4 ENERGY: 431 2259.5512 3592.4842 5910.3703 15.4720 -83175.3592 -214.4706 0.0000 0.0000 0.0000 -71611.9521 0.0000 -71611.9521 -71611.9521 0.0000 -4965.7877 -4936.9405 329585.6008 -4965.7877 -4936.9405 LINE MINIMIZER BRACKET: DX 6.02863e-05 6.69848e-06 DU -0.177469 0.00323352 DUDX -5379.47 -450.409 97.4212 PRESSURE: 432 -5073.01 -257.484 -60.4269 -257.484 -5080.19 38.2634 -60.4269 38.2634 -4744.39 GPRESSURE: 432 -5042.71 -252.756 -55.6171 -228.634 -5060.78 50.6734 -67.8144 45.2504 -4707.48 ENERGY: 432 2259.5853 3592.5087 5910.3640 15.4740 -83175.4047 -214.4736 0.0000 0.0000 0.0000 -71611.9463 0.0000 -71611.9463 -71611.9463 0.0000 -4965.8632 -4936.9902 329585.6008 -4965.8632 -4936.9902 LINE MINIMIZER BRACKET: DX 6.02863e-05 1.61663e-06 DU -0.177469 0.00576062 DUDX -5379.47 -450.409 -318.171 PRESSURE: 433 -5072.95 -257.471 -60.4243 -257.471 -5080.15 38.2341 -60.4243 38.2341 -4744.27 GPRESSURE: 433 -5042.66 -252.747 -55.6416 -228.617 -5060.76 50.6337 -67.8217 45.2245 -4707.4 ENERGY: 433 2259.5512 3592.4842 5910.3703 15.4720 -83175.3592 -214.4706 0.0000 0.0000 0.0000 -71611.9521 0.0000 -71611.9521 -71611.9521 0.0000 -4965.7877 -4936.9405 329585.6008 -4965.7877 -4936.9405 LINE MINIMIZER REDUCING GRADIENT FROM 81921.3 TO 81.9213 PRESSURE: 434 -5075.32 -249.694 -64.4826 -249.694 -5078.8 34.1249 -64.4826 34.1249 -4751.28 GPRESSURE: 434 -5049.17 -250.531 -62.4303 -226.891 -5065.57 47.7352 -74.2041 40.0363 -4718.49 ENERGY: 434 2253.3844 3584.5012 5907.4789 15.6797 -83193.8071 -216.3947 0.0000 0.0000 0.0000 -71649.1576 0.0000 -71649.1576 -71649.1576 0.0000 -4968.4681 -4944.4086 329585.6008 -4968.4681 -4944.4086 PRESSURE: 435 -5086.14 -241.677 -68.9529 -241.677 -5085.43 30.2025 -68.9529 30.2025 -4766.63 GPRESSURE: 435 -5056.51 -248.259 -69.582 -225.158 -5070.94 45.1288 -80.9887 35.1063 -4730.84 ENERGY: 435 2257.8840 3581.9284 5904.8722 16.3974 -83212.8791 -216.9217 0.0000 0.0000 0.0000 -71668.7188 0.0000 -71668.7188 -71668.7188 0.0000 -4979.4006 -4952.7623 329585.6008 -4979.4006 -4952.7623 PRESSURE: 436 -5132.84 -224.606 -78.7642 -224.606 -5122.33 23.7694 -78.7642 23.7694 -4822.68 GPRESSURE: 436 -5073.41 -243.258 -84.5331 -221.407 -5083.11 41.6987 -95.3624 26.8396 -4759.5 ENERGY: 436 2299.1320 3592.9607 5900.5966 19.2877 -83252.9054 -213.6824 0.0000 0.0000 0.0000 -71654.6108 0.0000 -71654.6108 -71654.6108 0.0000 -5025.9507 -4972.0085 329585.6008 -5025.9507 -4972.0085 LINE MINIMIZER BRACKET: DX 0.000560857 0.00112171 DU -19.5612 14.1081 DUDX -50583.1 -19131.3 44215.8 PRESSURE: 437 -5096.73 -236.663 -71.7096 -236.663 -5093.16 28.0816 -71.7096 28.0816 -4780.05 GPRESSURE: 437 -5061.31 -246.807 -73.9192 -224.048 -5074.34 43.8604 -85.1324 32.4034 -4739 ENERGY: 437 2265.7821 3582.9876 5903.4471 17.0690 -83224.6877 -216.5541 0.0000 0.0000 0.0000 -71671.9560 0.0000 -71671.9560 -71671.9560 0.0000 -4989.9795 -4958.2169 329585.6008 -4989.9795 -4958.2169 LINE MINIMIZER BRACKET: DX 0.000338392 0.000783322 DU -3.23719 17.3453 DUDX -19131.3 -88.4565 44215.8 PRESSURE: 438 -5099.57 -235.48 -72.3655 -235.48 -5095.37 27.5822 -72.3655 27.5822 -4783.49 GPRESSURE: 438 -5062.42 -246.458 -74.9358 -223.784 -5075.16 43.5659 -86.1072 31.7725 -4740.85 ENERGY: 438 2268.1684 3583.5125 5903.1336 17.2496 -83227.4162 -216.3947 0.0000 0.0000 0.0000 -71671.7468 0.0000 -71671.7468 -71671.7468 0.0000 -4992.8112 -4959.4797 329585.6008 -4992.8112 -4959.4797 LINE MINIMIZER BRACKET: DX 0.000338392 7.83322e-05 DU -3.23719 0.209275 DUDX -19131.3 -88.4565 4327.6 PRESSURE: 439 -5097 -236.546 -71.7733 -236.546 -5093.38 28.0432 -71.7733 28.0432 -4780.4 GPRESSURE: 439 -5061.42 -246.774 -74.0194 -224.022 -5074.43 43.842 -85.228 32.3518 -4739.2 ENERGY: 439 2266.0113 3583.0353 5903.4155 17.0867 -83224.9659 -216.5394 0.0000 0.0000 0.0000 -71671.9565 0.0000 -71671.9565 -71671.9565 0.0000 -4990.2623 -4958.3489 329585.6008 -4990.2623 -4958.3489 LINE MINIMIZER BRACKET: DX 7.83322e-06 7.04989e-05 DU -0.000511594 0.209787 DUDX -88.4565 353.133 4327.6 LINE MINIMIZER REDUCING GRADIENT FROM 101993 TO 101.993 PRESSURE: 440 -5109.04 -245.086 -70.7797 -245.086 -5096.38 26.741 -70.7797 26.741 -4768.63 GPRESSURE: 440 -5067.53 -255.718 -73.3841 -231.328 -5075.79 38.9296 -83.048 28.7643 -4728.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2264.7204 3575.6734 5900.8421 17.7622 -83252.6513 -216.3858 0.0000 0.0000 0.0000 -71710.0390 0.0000 -71710.0390 -71710.0390 0.0000 -4991.3505 -4957.4138 329585.6008 -4991.3505 -4957.4138 PRESSURE: 441 -5130.59 -253.074 -69.6486 -253.074 -5108.85 24.9744 -69.6486 24.9744 -4768.66 GPRESSURE: 441 -5074.3 -264.222 -72.6181 -238.253 -5078 33.7546 -80.8036 24.8725 -4721.72 ENERGY: 441 2278.0663 3573.8379 5898.6912 18.8181 -83281.3581 -214.6445 0.0000 0.0000 0.0000 -71726.5891 0.0000 -71726.5891 -71726.5891 0.0000 -5002.7029 -4958.0090 329585.6008 -5002.7029 -4958.0090 PRESSURE: 442 -5201.86 -267.27 -67.3071 -267.27 -5160.61 20.5664 -67.3071 20.5664 -4803.29 GPRESSURE: 442 -5089.48 -279.875 -70.9663 -250.953 -5083.41 23.1539 -76.4764 16.6542 -4715.55 ENERGY: 442 2348.1224 3586.7697 5895.5969 21.9746 -83341.1747 -206.2694 0.0000 0.0000 0.0000 -71694.9805 0.0000 -71694.9805 -71694.9805 0.0000 -5055.2515 -4962.8109 329585.6008 -5055.2515 -4962.8109 LINE MINIMIZER BRACKET: DX 0.000481646 0.000963292 DU -16.5501 31.6086 DUDX -56710.6 -11742.2 77387.9 PRESSURE: 443 -5137.79 -255.103 -69.3464 -255.103 -5113.53 24.4466 -69.3464 24.4466 -4770.6 GPRESSURE: 443 -5076.14 -266.407 -72.4058 -240.034 -5078.54 32.3634 -80.2283 23.8107 -4720.29 ENERGY: 443 2284.0027 3574.2752 5898.1928 19.1566 -83289.0166 -213.9176 0.0000 0.0000 0.0000 -71727.3068 0.0000 -71727.3068 -71727.3068 0.0000 -5007.3081 -4958.3234 329585.6008 -5007.3081 -4958.3234 LINE MINIMIZER BRACKET: DX 0.000126934 0.000836358 DU -0.717731 32.3263 DUDX -11742.2 60.6407 77387.9 LINE MINIMIZER REDUCING GRADIENT FROM 110357 TO 110.357 PRESSURE: 444 -5140.58 -252.865 -68.9164 -252.865 -5132.69 32.662 -68.9164 32.662 -4784.64 GPRESSURE: 444 -5079.88 -261.246 -65.0233 -235.201 -5098.28 36.0255 -72.7611 30.6867 -4731.99 ENERGY: 444 2278.0217 3567.2475 5896.0593 19.3570 -83317.9687 -211.6107 0.0000 0.0000 0.0000 -71768.8939 0.0000 -71768.8939 -71768.8939 0.0000 -5019.3041 -4970.0497 329585.6008 -5019.3041 -4970.0497 PRESSURE: 445 -5152.61 -250.704 -68.5297 -250.704 -5162.15 40.859 -68.5297 40.859 -4809.06 GPRESSURE: 445 -5083.42 -256.168 -57.6829 -230.455 -5118.91 39.7832 -65.3535 37.6425 -4745.05 ENERGY: 445 2283.7915 3565.3948 5894.2129 19.8862 -83347.8203 -207.6033 0.0000 0.0000 0.0000 -71792.1383 0.0000 -71792.1383 -71792.1383 0.0000 -5041.2725 -4982.4585 329585.6008 -5041.2725 -4982.4585 PRESSURE: 446 -5204.19 -246.265 -68.5156 -246.265 -5251.49 57.0554 -68.5156 57.0554 -4889.14 GPRESSURE: 446 -5089.67 -246.011 -43.7062 -220.982 -5162.25 47.4033 -51.2967 51.6103 -4775.4 ENERGY: 446 2331.0034 3577.2446 5891.3849 22.0134 -83410.1897 -194.3010 0.0000 0.0000 0.0000 -71782.8445 0.0000 -71782.8445 -71782.8445 0.0000 -5114.9390 -5009.1079 329585.6008 -5114.9390 -5009.1079 LINE MINIMIZER BRACKET: DX 0.000458657 0.000917313 DU -23.2444 9.29378 DUDX -70559.7 -30433.6 51129.9 PRESSURE: 447 -5167.67 -249.008 -68.4156 -249.008 -5190.99 46.9418 -68.4156 46.9418 -4834.35 GPRESSURE: 447 -5085.91 -252.305 -52.3391 -226.843 -5134.94 42.6067 -59.98 42.859 -4755.91 ENERGY: 447 2295.8938 3567.4075 5893.0164 20.5110 -83370.8569 -203.4544 0.0000 0.0000 0.0000 -71797.4827 0.0000 -71797.4827 -71797.4827 0.0000 -5064.3388 -4992.2538 329585.6008 -5064.3388 -4992.2538 LINE MINIMIZER BRACKET: DX 0.000344103 0.00057321 DU -5.34445 14.6382 DUDX -30433.6 -65.3353 51129.9 LINE MINIMIZER REDUCING GRADIENT FROM 114531 TO 114.531 PRESSURE: 448 -5161.7 -248.196 -78.353 -248.196 -5164.56 39.5728 -78.353 39.5728 -4793.74 GPRESSURE: 448 -5092.74 -252.078 -58.8581 -230.904 -5116.58 34.7732 -67.0153 36.38 -4735.44 ENERGY: 448 2286.6576 3564.1533 5891.2815 18.0465 -83397.5499 -199.4572 0.0000 0.0000 0.0000 -71836.8682 0.0000 -71836.8682 -71836.8682 0.0000 -5040.0028 -4981.5855 329585.6008 -5040.0028 -4981.5855 PRESSURE: 449 -5166.83 -246.241 -88.259 -246.241 -5148.49 31.7844 -88.259 31.7844 -4763.74 GPRESSURE: 449 -5101.35 -250.732 -65.0976 -233.911 -5098.98 26.9745 -73.7567 29.9247 -4716.4 ENERGY: 449 2292.1286 3566.2302 5890.0131 16.5273 -83425.1912 -193.7280 0.0000 0.0000 0.0000 -71854.0200 0.0000 -71854.0200 -71854.0200 0.0000 -5026.3509 -4972.2430 329585.6008 -5026.3509 -4972.2430 PRESSURE: 450 -5209.59 -238.413 -108.301 -238.413 -5147.65 14.9049 -108.301 14.9049 -4735.45 GPRESSURE: 450 -5123.21 -244.197 -76.9153 -236.386 -5066.27 11.2244 -86.5284 16.9182 -4682.52 TIMING: 450 CPU: 181.366, 0.382767/step Wall: 181.366, 0.382767/step, 0.377451 hours remaining, 2553.117188 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 2346.5650 3586.3770 5888.5596 16.0630 -83483.3951 -176.7995 0.0000 0.0000 0.0000 -71822.6300 0.0000 -71822.6300 -71822.6300 0.0000 -5030.8973 -4957.3326 329585.6008 -5030.8973 -4957.3326 LINE MINIMIZER BRACKET: DX 0.000441607 0.000883215 DU -17.1518 31.39 DUDX -64015.1 -13858.4 84764.4 PRESSURE: 451 -5170.28 -245.521 -90.9799 -245.521 -5145.82 29.5099 -90.9799 29.5099 -4757.21 GPRESSURE: 451 -5104.11 -250.182 -66.7379 -234.604 -5094.16 24.7661 -75.5332 28.0983 -4711.31 ENERGY: 451 2296.2827 3567.7709 5889.7338 16.2619 -83433.1208 -191.8009 0.0000 0.0000 0.0000 -71854.8724 0.0000 -71854.8724 -71854.8724 0.0000 -5024.4368 -4969.8598 329585.6008 -5024.4368 -4969.8598 LINE MINIMIZER BRACKET: DX 0.000123888 0.000759327 DU -0.852441 32.2425 DUDX -13858.4 100.913 84764.4 LINE MINIMIZER REDUCING GRADIENT FROM 101125 TO 101.125 PRESSURE: 452 -5143 -222.525 -91.2934 -222.525 -5157.24 28.7626 -91.2934 28.7626 -4750.34 GPRESSURE: 452 -5093.73 -230.705 -70.79 -215.365 -5115.83 24.543 -78.1216 26.9339 -4718.59 ENERGY: 452 2282.8010 3567.5895 5888.6708 15.3436 -83460.7586 -184.5880 0.0000 0.0000 0.0000 -71890.9417 0.0000 -71890.9417 -71890.9417 0.0000 -5016.8590 -4976.0529 329585.6008 -5016.8590 -4976.0529 PRESSURE: 453 -5124.24 -198.901 -91.9133 -198.901 -5178.86 28.7231 -91.9133 28.7231 -4752.9 GPRESSURE: 453 -5083.77 -210.487 -75.2418 -195.522 -5139.33 25.0114 -81.2039 26.479 -4727.26 ENERGY: 453 2283.0532 3573.1081 5887.8403 14.9983 -83489.0650 -175.8645 0.0000 0.0000 0.0000 -71905.9295 0.0000 -71905.9295 -71905.9295 0.0000 -5018.6670 -4983.4527 329585.6008 -5018.6670 -4983.4527 PRESSURE: 454 -5112.01 -150.149 -94.4743 -150.149 -5252.46 30.9216 -94.4743 30.9216 -4787.22 GPRESSURE: 454 -5064.67 -168.264 -85.6846 -154.459 -5191.41 28.1631 -89.2056 27.757 -4749.58 ENERGY: 454 2325.4619 3601.1889 5886.7981 16.0989 -83547.9453 -153.6239 0.0000 0.0000 0.0000 -71872.0214 0.0000 -71872.0214 -71872.0214 0.0000 -5050.5629 -5001.8897 329585.6008 -5050.5629 -5001.8897 LINE MINIMIZER BRACKET: DX 0.000458502 0.000917004 DU -14.9878 33.9081 DUDX -55600.9 -9668.59 83878.4 PRESSURE: 455 -5121.35 -193.944 -92.0899 -193.944 -5184.61 28.8044 -92.0899 28.8044 -4754.6 GPRESSURE: 455 -5081.69 -206.225 -76.2192 -191.35 -5144.42 25.1975 -81.9118 26.474 -4729.22 ENERGY: 455 2284.8397 3574.9639 5887.6939 15.0001 -83494.9959 -173.8617 0.0000 0.0000 0.0000 -71906.3599 0.0000 -71906.3599 -71906.3599 0.0000 -5020.1889 -4985.1084 329585.6008 -5020.1889 -4985.1084 LINE MINIMIZER BRACKET: DX 9.50371e-05 0.000821967 DU -0.430412 34.3385 DUDX -9668.59 -88.1699 83878.4 LINE MINIMIZER REDUCING GRADIENT FROM 87130.7 TO 87.1307 PRESSURE: 456 -5125.11 -205.551 -81.5285 -205.551 -5174.01 34.2907 -81.5285 34.2907 -4762.96 GPRESSURE: 456 -5091.4 -218.661 -72.4297 -204.95 -5134.93 30.0584 -78.2353 31.6132 -4736.37 ENERGY: 456 2278.8713 3577.9605 5886.2279 14.2706 -83533.2753 -164.0926 0.0000 0.0000 0.0000 -71940.0376 0.0000 -71940.0376 -71940.0376 0.0000 -5020.6938 -4987.5643 329585.6008 -5020.6938 -4987.5643 PRESSURE: 457 -5136.88 -216.454 -70.5707 -216.454 -5171.05 39.7259 -70.5707 39.7259 -4778.79 GPRESSURE: 457 -5102.24 -230.46 -68.3821 -218.003 -5126.46 34.9792 -74.4002 36.7552 -4744.4 ENERGY: 457 2283.1246 3585.4713 5885.0104 13.8012 -83572.3363 -153.1045 0.0000 0.0000 0.0000 -71958.0332 0.0000 -71958.0332 -71958.0332 0.0000 -5028.9060 -4991.0329 329585.6008 -5028.9060 -4991.0329 PRESSURE: 458 -5183.63 -236.147 -47.5291 -236.147 -5187.2 50.4847 -47.5291 50.4847 -4832.3 GPRESSURE: 458 -5126.43 -252.153 -59.5696 -242.458 -5111.54 44.9906 -66.2263 47.144 -4762.53 ENERGY: 458 2322.3137 3614.0800 5883.3112 13.6191 -83652.3334 -127.2533 0.0000 0.0000 0.0000 -71946.2626 0.0000 -71946.2626 -71946.2626 0.0000 -5067.7100 -5000.1705 329585.6008 -5067.7100 -5000.1705 LINE MINIMIZER BRACKET: DX 0.00047795 0.0009559 DU -17.9956 11.7706 DUDX -54092.2 -20944.2 45786.2 PRESSURE: 459 -5148.32 -222.991 -63.5115 -222.991 -5172.91 43.0516 -63.5115 43.0516 -4792.49 GPRESSURE: 459 -5109.56 -237.593 -65.7521 -225.968 -5121.42 38.0274 -71.9359 39.9437 -4749.8 ENERGY: 459 2291.0493 3592.5232 5884.3703 13.6363 -83597.2439 -145.5357 0.0000 0.0000 0.0000 -71961.2005 0.0000 -71961.2005 -71961.2005 0.0000 -5037.9035 -4993.5953 329585.6008 -5037.9035 -4993.5953 LINE MINIMIZER BRACKET: DX 0.00030099 0.00065491 DU -3.16727 14.9378 DUDX -20944.2 -0.822567 45786.2 LINE MINIMIZER REDUCING GRADIENT FROM 101415 TO 101.415 PRESSURE: 460 -5158.5 -220.865 -74.1006 -220.865 -5192.59 49.0096 -74.1006 49.0096 -4784.78 GPRESSURE: 460 -5118.26 -234.242 -77.1379 -227.203 -5138.6 43.875 -83.3685 43.6264 -4751.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2285.8971 3599.3467 5882.6602 13.4187 -83643.6702 -133.3545 0.0000 0.0000 0.0000 -71995.7019 0.0000 -71995.7019 -71995.7019 0.0000 -5045.2904 -5002.6244 329585.6008 -5045.2904 -5002.6244 PRESSURE: 461 -5176.87 -218.099 -84.3675 -218.099 -5220.61 55.0791 -84.3675 55.0791 -4785.84 GPRESSURE: 461 -5127.56 -230.497 -88.0736 -228.026 -5156.79 49.915 -94.436 47.4499 -4753.79 ENERGY: 461 2292.9789 3611.0223 5881.1737 13.4439 -83690.7765 -119.7924 0.0000 0.0000 0.0000 -72011.9500 0.0000 -72011.9500 -72011.9500 0.0000 -5061.1065 -5012.7140 329585.6008 -5061.1065 -5012.7140 PRESSURE: 462 -5237.45 -210.664 -103.999 -210.664 -5302.14 67.8552 -103.999 67.8552 -4814.15 GPRESSURE: 462 -5147.29 -221.815 -108.638 -228.432 -5196.55 62.9404 -115.586 55.7292 -4763.89 ENERGY: 462 2343.9376 3648.8407 5878.9831 14.1541 -83787.1165 -88.2752 0.0000 0.0000 0.0000 -71989.4761 0.0000 -71989.4761 -71989.4761 0.0000 -5117.9144 -5035.9107 329585.6008 -5117.9144 -5035.9107 LINE MINIMIZER BRACKET: DX 0.000429701 0.000859402 DU -16.2481 22.4739 DUDX -59096.7 -16649.2 68854.8 PRESSURE: 463 -5186.08 -216.873 -88.2599 -216.873 -5233.83 57.5139 -88.2599 57.5139 -4788.58 GPRESSURE: 463 -5131.21 -228.955 -92.1889 -228.254 -5164.2 52.3628 -98.6332 49.0139 -4755.25 ENERGY: 463 2299.0425 3616.8703 5880.6617 13.5155 -83709.2610 -114.1309 0.0000 0.0000 0.0000 -72013.3019 0.0000 -72013.3019 -72013.3019 0.0000 -5069.4974 -5016.8864 329585.6008 -5069.4974 -5016.8864 LINE MINIMIZER BRACKET: DX 0.000167154 0.000692248 DU -1.35186 23.8258 DUDX -16649.2 -90.4549 68854.8 LINE MINIMIZER REDUCING GRADIENT FROM 106183 TO 106.183 PRESSURE: 464 -5167.66 -216.568 -88.6158 -216.568 -5216.94 50.9719 -88.6158 50.9719 -4794.48 GPRESSURE: 464 -5124.24 -227.989 -90.5294 -227.839 -5156.74 44.1566 -94.637 39.6341 -4773.72 ENERGY: 464 2290.4762 3619.9125 5878.7042 13.7260 -83752.7124 -99.7781 0.0000 0.0000 0.0000 -72049.6716 0.0000 -72049.6716 -72049.6716 0.0000 -5059.6954 -5018.2349 329585.6008 -5059.6954 -5018.2349 PRESSURE: 465 -5157.27 -216.005 -89.0368 -216.005 -5208.59 44.5232 -89.0368 44.5232 -4809.3 GPRESSURE: 465 -5117.61 -226.943 -88.9939 -227.325 -5149.91 35.9947 -90.8436 30.2543 -4793.35 ENERGY: 465 2292.2259 3626.7694 5876.9256 14.1254 -83796.9696 -84.0010 0.0000 0.0000 0.0000 -72070.9244 0.0000 -72070.9244 -72070.9244 0.0000 -5058.3851 -5020.2916 329585.6008 -5058.3851 -5020.2916 PRESSURE: 466 -5159.77 -214.575 -89.5998 -214.575 -5217.38 32.4286 -89.5998 32.4286 -4864.7 GPRESSURE: 466 -5104.57 -225.058 -85.8217 -226.454 -5137.9 20.3228 -83.3456 11.9508 -4835.03 ENERGY: 466 2326.8767 3651.8621 5873.9036 15.5134 -83887.5740 -47.8868 0.0000 0.0000 0.0000 -72067.3051 0.0000 -72067.3051 -72067.3051 0.0000 -5080.6149 -5025.8347 329585.6008 -5080.6149 -5025.8347 LINE MINIMIZER BRACKET: DX 0.00041444 0.000828881 DU -21.2528 3.61933 DUDX -69594.1 -32777.1 41768.1 PRESSURE: 467 -5154.48 -215.441 -89.2526 -215.441 -5208.3 39.0887 -89.2526 39.0887 -4829.56 GPRESSURE: 467 -5111.76 -226.099 -87.5322 -226.932 -5144.37 29.0073 -87.4445 22.1406 -4811.4 ENERGY: 467 2302.3756 3635.9754 5875.5043 14.6389 -83836.5892 -68.8401 0.0000 0.0000 0.0000 -72076.9352 0.0000 -72076.9352 -72076.9352 0.0000 -5064.1136 -5022.5110 329585.6008 -5064.1136 -5022.5110 LINE MINIMIZER BRACKET: DX 0.00036572 0.000463161 DU -6.01077 9.6301 DUDX -32777.1 -54.5811 41768.1 LINE MINIMIZER REDUCING GRADIENT FROM 102721 TO 102.721 PRESSURE: 468 -5129.4 -211.814 -81.6044 -211.814 -5184.74 34.3287 -81.6044 34.3287 -4807.39 GPRESSURE: 468 -5109.86 -223.525 -82.6711 -221.981 -5143.35 25.0984 -84.3105 21.4023 -4795.26 ENERGY: 468 2292.5470 3632.9442 5873.4369 15.0453 -83873.9152 -54.0505 0.0000 0.0000 0.0000 -72113.9923 0.0000 -72113.9923 -72113.9923 0.0000 -5040.5122 -5016.1567 329585.6008 -5040.5122 -5016.1567 PRESSURE: 469 -5111.6 -208.023 -73.9258 -208.023 -5168.66 29.2978 -73.9258 29.2978 -4793.31 GPRESSURE: 469 -5108 -220.959 -77.9877 -217.093 -5142.57 21.146 -81.3594 20.556 -4779.8 ENERGY: 469 2289.5993 3632.9267 5871.5053 15.6142 -83911.9116 -38.0067 0.0000 0.0000 0.0000 -72140.2728 0.0000 -72140.2728 -72140.2728 0.0000 -5024.5233 -5010.1234 329585.6008 -5024.5233 -5010.1234 PRESSURE: 470 -5097.01 -200.019 -58.6477 -200.019 -5158.15 18.5786 -58.6477 18.5786 -4788.58 GPRESSURE: 470 -5103.6 -215.855 -69.3211 -207.531 -5140.89 13.2698 -76.1214 18.7101 -4750.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2304.3901 3641.8961 5868.0474 17.2475 -83989.3880 -1.9459 0.0000 0.0000 0.0000 -72159.7528 0.0000 -72159.7528 -72159.7528 0.0000 -5014.5826 -4998.2073 329585.6008 -5014.5826 -4998.2073 PRESSURE: 471 -5152.55 -183.634 -28.858 -183.634 -5224.6 -4.98857 -28.858 -4.98857 -4872.73 GPRESSURE: 471 -5092.48 -206.824 -54.8334 -190.407 -5137.42 -2.094 -68.3729 14.5158 -4695.39 ENERGY: 471 2417.8452 3695.5949 5862.7166 22.5385 -84151.9197 87.8807 0.0000 0.0000 0.0000 -72065.3438 0.0000 -72065.3438 -72065.3438 0.0000 -5083.2960 -4975.0979 329585.6008 -5083.2960 -4975.0979 LINE MINIMIZER BRACKET: DX 0.000826777 0.00165355 DU -19.48 94.409 DUDX -50261.4 2805.31 112317 PRESSURE: 472 -5097.18 -200.895 -60.1479 -200.895 -5157.86 19.654 -60.1479 19.654 -4787.61 GPRESSURE: 472 -5104.04 -216.414 -70.1257 -208.528 -5141.02 14.0234 -76.5834 18.87 -4752.99 ENERGY: 472 2301.6657 3640.4604 5868.3690 17.0541 -83981.5111 -5.8001 0.0000 0.0000 0.0000 -72159.7620 0.0000 -72159.7620 -72159.7620 0.0000 -5014.2153 -4999.3519 329585.6008 -5014.2153 -4999.3519 LINE MINIMIZER BRACKET: DX 0.000744099 8.26777e-05 DU -19.4892 0.00918364 DUDX -50261.4 -2539.79 2805.31 PRESSURE: 473 -5097.07 -200.484 -59.4473 -200.484 -5157.99 19.1408 -59.4473 19.1408 -4788.02 GPRESSURE: 473 -5103.84 -216.153 -69.7596 -208.056 -5140.98 13.6646 -76.3789 18.7957 -4751.61 ENERGY: 473 2302.9361 3641.1332 5868.2143 17.1459 -83985.2877 -3.9609 0.0000 0.0000 0.0000 -72159.8190 0.0000 -72159.8190 -72159.8190 0.0000 -5014.3616 -4998.8109 329585.6008 -5014.3616 -4998.8109 LINE MINIMIZER BRACKET: DX 3.96066e-05 4.3071e-05 DU -0.0569597 0.0661433 DUDX -2539.79 19.4913 2805.31 LINE MINIMIZER REDUCING GRADIENT FROM 132341 TO 132.341 PRESSURE: 474 -5071.67 -199.341 -75.4048 -199.341 -5146.87 20.6345 -75.4048 20.6345 -4798.62 GPRESSURE: 474 -5064.5 -203.785 -84.4944 -199.444 -5124.17 18.8391 -91.8557 19.7463 -4750.08 ENERGY: 474 2301.7307 3631.3899 5863.5796 17.5573 -84080.2169 36.7003 0.0000 0.0000 0.0000 -72229.2591 0.0000 -72229.2591 -72229.2591 0.0000 -5005.7230 -4979.5787 329585.6008 -5005.7230 -4979.5787 PRESSURE: 475 -5083.91 -197.522 -89.9071 -197.522 -5173.33 22.1902 -89.9071 22.1902 -4846.24 GPRESSURE: 475 -5025.12 -191.96 -98.6921 -191.695 -5107.64 23.9984 -106.707 20.3154 -4750.14 ENERGY: 475 2332.7271 3635.6244 5859.6928 18.3668 -84178.3008 84.1447 0.0000 0.0000 0.0000 -72247.7450 0.0000 -72247.7450 -72247.7450 0.0000 -5034.4928 -4960.9683 329585.6008 -5034.4928 -4960.9683 PRESSURE: 476 -5217.63 -191.216 -115.749 -191.216 -5336.31 26.1015 -115.749 26.1015 -5048.88 GPRESSURE: 476 -4941.83 -169.221 -126.318 -178.038 -5072.11 34.4085 -135.305 20.6155 -4750.79 ENERGY: 476 2493.4406 3686.2915 5854.1728 21.2267 -84383.4083 202.6912 0.0000 0.0000 0.0000 -72125.5857 0.0000 -72125.5857 -72125.5857 0.0000 -5200.9396 -4921.5789 329585.6008 -5200.9396 -4921.5789 LINE MINIMIZER BRACKET: DX 0.000715997 0.00143199 DU -18.4859 122.159 DUDX -61615.5 10540.9 162377 PRESSURE: 477 -5079.83 -197.849 -87.883 -197.849 -5167.12 22.0023 -87.883 22.0023 -4837.14 GPRESSURE: 477 -5030.86 -193.664 -96.6597 -192.785 -5109.97 23.2958 -104.584 20.3024 -4750.14 ENERGY: 477 2326.2262 3634.1420 5860.2098 18.2244 -84163.8871 76.8188 0.0000 0.0000 0.0000 -72248.2658 0.0000 -72248.2658 -72248.2658 0.0000 -5028.0271 -4963.6562 329585.6008 -5028.0271 -4963.6562 LINE MINIMIZER BRACKET: DX 0.00061221 0.000103787 DU -19.0067 0.520803 DUDX -61615.5 -38.1718 10540.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 143180 TO 143.18 PRESSURE: 478 -5264.99 -327.178 44.0751 -327.178 -4787.68 -57.7634 44.0751 -57.7634 -4602.29 GPRESSURE: 478 -5466.8 -347.588 39.7287 -328.428 -5032.86 -58.745 104.332 -8.96999 -4881.49 ENERGY: 478 3718.7079 3845.5156 5862.6791 19.9276 -84091.9392 53.7378 0.0000 0.0000 0.0000 -70591.3712 0.0000 -70591.3712 -70591.3712 0.0000 -4884.9865 -5127.0482 329585.6008 -4884.9865 -5127.0482 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 1656.89 DUDX -143180 -143180 948970 PRESSURE: 479 -5052.87 -215.818 -73.7619 -215.818 -5097.73 13.1218 -73.7619 13.1218 -4766.67 GPRESSURE: 479 -5046.54 -215.048 -80.8198 -211.861 -5087.61 11.7573 -78.9345 15.9824 -4739.19 ENERGY: 479 2306.1138 3615.1930 5859.4670 15.9925 -84154.3488 71.2639 0.0000 0.0000 0.0000 -72286.3186 0.0000 -72286.3186 -72286.3186 0.0000 -4972.4218 -4957.7786 329585.6008 -4972.4218 -4957.7786 LINE MINIMIZER BRACKET: DX 0.000535394 0.00356061 DU -38.0528 1694.95 DUDX -143180 934.293 948970 PRESSURE: 480 -5054.85 -214.033 -75.2152 -214.033 -5104.41 14.0331 -75.2152 14.0331 -4773.17 GPRESSURE: 480 -5044.39 -212.926 -82.4297 -209.971 -5089.68 12.9041 -81.5208 16.4094 -4739.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2305.3390 3616.4819 5859.5275 16.1849 -84155.2963 71.7838 0.0000 0.0000 0.0000 -72285.9792 0.0000 -72285.9792 -72285.9792 0.0000 -4977.4752 -4957.9900 329585.6008 -4977.4752 -4957.9900 LINE MINIMIZER BRACKET: DX 5.35394e-05 0.00356061 DU -0.339407 1694.95 DUDX -13453.5 934.293 948970 PRESSURE: 481 -5053.06 -215.639 -73.9077 -215.639 -5098.39 13.2148 -73.9077 13.2148 -4767.32 GPRESSURE: 481 -5046.32 -214.835 -80.9811 -211.671 -5087.81 11.8736 -79.1932 16.0266 -4739.26 ENERGY: 481 2306.0085 3615.3158 5859.4729 16.0115 -84154.4449 71.3155 0.0000 0.0000 0.0000 -72286.3206 0.0000 -72286.3206 -72286.3206 0.0000 -4972.9236 -4957.7975 329585.6008 -4972.9236 -4957.7975 LINE MINIMIZER BRACKET: DX 4.81854e-05 5.35394e-06 DU -0.341464 0.00205752 DUDX -13453.5 -504.231 934.293 PRESSURE: 482 -5053 -215.69 -73.8664 -215.69 -5098.21 13.1889 -73.8664 13.1889 -4767.14 GPRESSURE: 482 -5046.38 -214.896 -80.9354 -211.725 -5087.75 11.8411 -79.1198 16.0145 -4739.24 ENERGY: 482 2306.0377 3615.2808 5859.4713 16.0061 -84154.4179 71.3009 0.0000 0.0000 0.0000 -72286.3212 0.0000 -72286.3212 -72286.3212 0.0000 -4972.7815 -4957.7925 329585.6008 -4972.7815 -4957.7925 LINE MINIMIZER BRACKET: DX 1.51915e-06 3.83479e-06 DU -0.000553719 0.00261124 DUDX -504.231 -96.0523 934.293 LINE MINIMIZER REDUCING GRADIENT FROM 74387.9 TO 74.3879 PRESSURE: 483 -5015.05 -208.724 -84.9178 -208.724 -5049.01 18.3895 -84.9178 18.3895 -4722.4 GPRESSURE: 483 -5036.87 -210.51 -88.0133 -208.214 -5072.89 14.3549 -79.7642 21.3508 -4737.14 ENERGY: 483 2294.1672 3597.6596 5858.8999 14.3967 -84151.9699 65.0541 0.0000 0.0000 0.0000 -72321.7923 0.0000 -72321.7923 -72321.7923 0.0000 -4928.8217 -4948.9671 329585.6008 -4928.8217 -4948.9671 PRESSURE: 484 -4981.63 -202.218 -96.5213 -202.218 -5004.4 23.0289 -96.5213 23.0289 -4682.21 GPRESSURE: 484 -5028.8 -206.527 -95.2464 -205.032 -5059.82 16.5491 -80.7129 26.3447 -4736.71 ENERGY: 484 2296.5842 3588.3004 5858.5658 13.3605 -84149.6606 59.7941 0.0000 0.0000 0.0000 -72333.0555 0.0000 -72333.0555 -72333.0555 0.0000 -4889.4139 -4941.7770 329585.6008 -4889.4139 -4941.7770 PRESSURE: 485 -4927.6 -190.484 -121.34 -190.484 -4928.85 30.6875 -121.34 30.6875 -4615.9 GPRESSURE: 485 -5016.18 -199.782 -110.177 -199.647 -5039 20.1057 -83.5438 35.4406 -4741.36 ENERGY: 485 2344.6864 3594.1995 5858.5689 13.0007 -84145.2391 52.1368 0.0000 0.0000 0.0000 -72282.6468 0.0000 -72282.6468 -72282.6468 0.0000 -4824.1171 -4932.1831 329585.6008 -4824.1171 -4932.1831 LINE MINIMIZER BRACKET: DX 0.000640216 0.00128043 DU -11.2632 50.4088 DUDX -36486.9 1436.8 77438.9 PRESSURE: 486 -4984.79 -202.855 -95.3358 -202.855 -5008.65 22.585 -95.3358 22.585 -4686.03 GPRESSURE: 486 -5029.55 -206.914 -94.516 -205.342 -5061.04 16.3389 -80.6035 25.8554 -4736.68 ENERGY: 486 2295.6968 3588.8656 5858.5890 13.4384 -84149.8902 60.2765 0.0000 0.0000 0.0000 -72333.0240 0.0000 -72333.0240 -72333.0240 0.0000 -4893.1546 -4942.4271 329585.6008 -4893.1546 -4942.4271 LINE MINIMIZER BRACKET: DX 6.40216e-05 0.00128043 DU -0.0315733 50.4088 DUDX -2357.08 1436.8 77438.9 PRESSURE: 487 -4982.79 -202.444 -96.0844 -202.444 -5005.98 22.8696 -96.0844 22.8696 -4683.63 GPRESSURE: 487 -5029.07 -206.66 -94.979 -205.136 -5060.28 16.4766 -80.6767 26.1678 -4736.71 ENERGY: 487 2296.2371 3588.5012 5858.5742 13.3889 -84149.7477 59.9725 0.0000 0.0000 0.0000 -72333.0738 0.0000 -72333.0738 -72333.0738 0.0000 -4890.8030 -4942.0192 329585.6008 -4890.8030 -4942.0192 LINE MINIMIZER BRACKET: DX 4.01905e-05 2.3831e-05 DU -0.0498637 0.0182904 DUDX -2357.08 24.5515 1436.8 LINE MINIMIZER REDUCING GRADIENT FROM 72702.7 TO 72.7027 PRESSURE: 488 -5018.07 -209.997 -96.4283 -209.997 -5021.87 29.0654 -96.4283 29.0654 -4696.86 GPRESSURE: 488 -5043.28 -215.412 -98.8567 -214.475 -5055.68 22.5005 -86.1498 30.1352 -4727.17 ENERGY: 488 2295.5776 3583.2309 5857.9139 12.8997 -84167.5448 56.2352 0.0000 0.0000 0.0000 -72361.6874 0.0000 -72361.6874 -72361.6874 0.0000 -4912.2671 -4942.0438 329585.6008 -4912.2671 -4942.0438 PRESSURE: 489 -5056.28 -217.327 -96.7853 -217.327 -5040.21 35.3986 -96.7853 35.3986 -4712.66 GPRESSURE: 489 -5058.29 -223.92 -102.848 -223.545 -5051.33 28.6021 -91.754 34.1493 -4718.01 ENERGY: 489 2302.7573 3582.4418 5857.4130 12.5875 -84185.4212 53.4013 0.0000 0.0000 0.0000 -72376.8203 0.0000 -72376.8203 -72376.8203 0.0000 -4936.3844 -4942.5454 329585.6008 -4936.3844 -4942.5454 PRESSURE: 490 -5141.67 -231.626 -97.4325 -231.626 -5084.11 48.4517 -97.4325 48.4517 -4751.78 GPRESSURE: 490 -5090.82 -240.52 -111.047 -241.161 -5043.27 41.0226 -103.258 42.3397 -4700.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2340.5566 3594.3042 5856.8865 12.4680 -84221.2916 50.3525 0.0000 0.0000 0.0000 -72366.7238 0.0000 -72366.7238 -72366.7238 0.0000 -4992.5197 -4944.9408 329585.6008 -4992.5197 -4944.9408 LINE MINIMIZER BRACKET: DX 0.000485773 0.000971546 DU -15.1328 10.0965 DUDX -44916.8 -17238.4 37835.2 PRESSURE: 491 -5081.59 -221.855 -97.0093 -221.855 -5052.79 39.4171 -97.0093 39.4171 -4723.73 GPRESSURE: 491 -5068.04 -229.176 -105.386 -229.131 -5048.63 32.4444 -95.3137 36.68 -4712.42 ENERGY: 491 2311.1986 3584.2197 5857.1807 12.4793 -84196.5449 52.0802 0.0000 0.0000 0.0000 -72379.3864 0.0000 -72379.3864 -72379.3864 0.0000 -4952.7034 -4943.0297 329585.6008 -4952.7034 -4943.0297 LINE MINIMIZER BRACKET: DX 0.000303069 0.000668478 DU -2.56609 12.6625 DUDX -17238.4 -20.1281 37835.2 LINE MINIMIZER REDUCING GRADIENT FROM 81687 TO 81.687 PRESSURE: 492 -5098.65 -212.749 -81.1902 -212.749 -5090.04 35.2661 -81.1902 35.2661 -4749.81 GPRESSURE: 492 -5067.13 -220.64 -90.2095 -216.363 -5071.08 27.9867 -81.2571 32.6157 -4723.11 ENERGY: 492 2310.4420 3580.2914 5856.1784 12.2942 -84215.0107 49.1361 0.0000 0.0000 0.0000 -72406.6687 0.0000 -72406.6687 -72406.6687 0.0000 -4979.5012 -4953.7722 329585.6008 -4979.5012 -4953.7722 PRESSURE: 493 -5118.64 -203.63 -65.371 -203.63 -5129.99 31.2505 -65.371 31.2505 -4779.01 GPRESSURE: 493 -5066.67 -212.087 -75.0836 -203.547 -5093.8 23.7713 -67.2747 28.7609 -4734.6 ENERGY: 493 2318.5432 3579.9767 5855.2828 12.1664 -84233.6137 47.1754 0.0000 0.0000 0.0000 -72420.4691 0.0000 -72420.4691 -72420.4691 0.0000 -5009.2120 -4965.0225 329585.6008 -5009.2120 -4965.0225 PRESSURE: 494 -5167.38 -185.296 -33.8562 -185.296 -5218.25 23.8342 -33.8562 23.8342 -4846.64 GPRESSURE: 494 -5067.01 -194.844 -45.0488 -177.709 -5140.4 16.2421 -39.6238 21.9052 -4759.86 ENERGY: 494 2361.3837 3590.2246 5853.8043 12.0819 -84271.1889 46.1077 0.0000 0.0000 0.0000 -72407.5869 0.0000 -72407.5869 -72407.5869 0.0000 -5077.4214 -4989.0862 329585.6008 -5077.4214 -4989.0862 LINE MINIMIZER BRACKET: DX 0.000416696 0.000833391 DU -13.8004 12.8823 DUDX -49283.5 -16888.2 47927.1 PRESSURE: 495 -5130.22 -198.823 -57.1399 -198.823 -5152 29.2425 -57.1399 29.2425 -4795.48 GPRESSURE: 495 -5066.58 -207.57 -67.2289 -196.795 -5105.86 21.6952 -60.0275 26.8694 -4740.9 ENERGY: 495 2326.2979 3581.2514 5854.8569 12.1224 -84243.3909 46.5340 0.0000 0.0000 0.0000 -72422.3283 0.0000 -72422.3283 -72422.3283 0.0000 -5025.9022 -4971.1155 329585.6008 -5025.9022 -4971.1155 LINE MINIMIZER BRACKET: DX 0.000217562 0.000615829 DU -1.8592 14.7415 DUDX -16888.2 26.7822 47927.1 LINE MINIMIZER REDUCING GRADIENT FROM 78411.9 TO 78.4119 PRESSURE: 496 -5123.72 -198.413 -67.3585 -198.413 -5137.42 25.7337 -67.3585 25.7337 -4779.89 GPRESSURE: 496 -5074.16 -207.309 -70.4245 -193.586 -5110.09 17.5891 -64.0864 24.9197 -4746.81 ENERGY: 496 2316.1925 3576.6209 5853.6066 12.1878 -84250.7659 44.3517 0.0000 0.0000 0.0000 -72447.8063 0.0000 -72447.8063 -72447.8063 0.0000 -5013.6735 -4977.0174 329585.6008 -5013.6735 -4977.0174 PRESSURE: 497 -5119.86 -197.782 -77.6138 -197.782 -5125.54 22.0399 -77.6138 22.0399 -4767.52 GPRESSURE: 497 -5081.89 -206.818 -73.5803 -190.138 -5114.52 13.4112 -68.1355 22.8683 -4753.46 ENERGY: 497 2313.2486 3575.3495 5852.4952 12.4891 -84258.2571 43.0911 0.0000 0.0000 0.0000 -72461.5836 0.0000 -72461.5836 -72461.5836 0.0000 -5004.3055 -4983.2918 329585.6008 -5004.3055 -4983.2918 PRESSURE: 498 -5120.2 -195.794 -98.1652 -195.794 -5109.73 13.8274 -98.1652 13.8274 -4752.79 GPRESSURE: 498 -5097.96 -205.08 -79.7261 -182.46 -5123.85 4.55931 -76.1542 18.1777 -4769.32 ENERGY: 498 2328.6579 3582.8162 5850.7003 13.7716 -84273.6040 43.2452 0.0000 0.0000 0.0000 -72454.4129 0.0000 -72454.4129 -72454.4129 0.0000 -4994.2416 -4997.0441 329585.6008 -4994.2416 -4997.0441 LINE MINIMIZER BRACKET: DX 0.000399696 0.000799392 DU -13.7773 7.17073 DUDX -49052.4 -19916.9 37689.6 PRESSURE: 499 -5118.73 -197.21 -84.6589 -197.21 -5118.9 19.3598 -84.6589 19.3598 -4760.9 GPRESSURE: 499 -5087.3 -206.335 -75.6965 -187.615 -5117.67 10.4626 -70.879 21.365 -4758.51 ENERGY: 499 2315.3655 3576.4209 5851.8114 12.8304 -84263.4787 42.7464 0.0000 0.0000 0.0000 -72464.3041 0.0000 -72464.3041 -72464.3041 0.0000 -4999.5094 -4987.8291 329585.6008 -4999.5094 -4987.8291 LINE MINIMIZER BRACKET: DX 0.00027558 0.000523812 DU -2.72047 9.8912 DUDX -19916.9 41.9013 37689.6 LINE MINIMIZER REDUCING GRADIENT FROM 67253.6 TO 67.2536 PRESSURE: 500 -5106.86 -197.726 -82.5792 -197.726 -5108.6 22.0734 -82.5792 22.0734 -4752.46 GPRESSURE: 500 -5091.07 -207.017 -73.6348 -188.776 -5119.99 13.3818 -67.9476 23.0476 -4761.58 TIMING: 500 CPU: 200.446, 0.381599/step Wall: 200.446, 0.381599/step, 0.370999 hours remaining, 2553.117188 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 2305.6462 3571.9275 5850.5904 13.6265 -84271.3067 42.8909 0.0000 0.0000 0.0000 -72486.6252 0.0000 -72486.6252 -72486.6252 0.0000 -4989.3102 -4990.8803 329585.6008 -4989.3102 -4990.8803 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 0.004 seconds, 2553.117 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, 2553.117 MB of memory in use PRESSURE: 501 -5097.2 -198.234 -80.6722 -198.234 -5100.53 24.9733 -80.6722 24.9733 -4746.91 GPRESSURE: 501 -5095.03 -207.688 -71.7244 -189.895 -5122.44 16.595 -65.1838 25.0064 -4765.38 ENERGY: 501 2301.1880 3569.7469 5849.4565 14.6770 -84279.3180 43.7417 0.0000 0.0000 0.0000 -72500.5078 0.0000 -72500.5078 -72500.5078 0.0000 -4981.5452 -4994.2855 329585.6008 -4981.5452 -4994.2855 PRESSURE: 502 -5084.1 -198.741 -77.0241 -198.741 -5090.35 30.9035 -77.0241 30.9035 -4744.19 GPRESSURE: 502 -5103.14 -208.501 -67.9786 -191.511 -5127.07 23.4802 -59.8399 29.3412 -4774.95 ENERGY: 502 2308.0716 3572.3803 5847.4674 17.5523 -84295.4741 47.5124 0.0000 0.0000 0.0000 -72502.4900 0.0000 -72502.4900 -72502.4900 0.0000 -4972.8776 -5001.7196 329585.6008 -4972.8776 -5001.7196 PRESSURE: 503 -5084.63 -198.437 -71.0198 -198.437 -5095.09 43.3126 -71.0198 43.3126 -4772.4 GPRESSURE: 503 -5122.06 -208.717 -61.3361 -192.896 -5136.46 39.2472 -50.4277 39.8368 -4802.04 ENERGY: 503 2385.2873 3605.9064 5844.7721 26.5192 -84328.9817 63.0671 0.0000 0.0000 0.0000 -72403.4295 0.0000 -72403.4295 -72403.4295 0.0000 -4984.0417 -5020.1873 329585.6008 -4984.0417 -5020.1873 LINE MINIMIZER BRACKET: DX 0.000791356 0.00158271 DU -1.98221 99.0606 DUDX -24154 19091.3 106304 PRESSURE: 504 -5088.86 -198.583 -78.5706 -198.583 -5093.81 28.2616 -78.5706 28.2616 -4743.99 GPRESSURE: 504 -5099.52 -208.209 -69.5858 -190.884 -5125.01 20.3598 -62.1334 27.3581 -4770.37 ENERGY: 504 2302.4290 3570.0619 5848.2991 16.1529 -84288.2887 45.5095 0.0000 0.0000 0.0000 -72505.8364 0.0000 -72505.8364 -72505.8364 0.0000 -4975.5502 -4998.2982 329585.6008 -4975.5502 -4998.2982 LINE MINIMIZER BRACKET: DX 0.00044157 0.000349785 DU -5.32853 3.34633 DUDX -24154 -46.1427 19091.3 LINE MINIMIZER REDUCING GRADIENT FROM 75665 TO 75.665 PRESSURE: 505 -5109.43 -212.236 -78.8728 -212.236 -5127.26 34.95 -78.8728 34.95 -4786.29 GPRESSURE: 505 -5100.81 -221.613 -75.6421 -201.142 -5126.84 25.346 -66.4021 31.4222 -4778.4 ENERGY: 505 2302.8607 3568.2541 5846.1553 17.4090 -84329.6367 51.8257 0.0000 0.0000 0.0000 -72543.1319 0.0000 -72543.1319 -72543.1319 0.0000 -5007.6609 -5002.0169 329585.6008 -5007.6609 -5002.0169 PRESSURE: 506 -5138.58 -225.423 -80.2904 -225.423 -5170.44 41.7667 -80.2904 41.7667 -4838.3 GPRESSURE: 506 -5102.24 -234.395 -82.3262 -210.817 -5129.66 30.6705 -71.1673 35.8781 -4787.92 ENERGY: 506 2322.5776 3573.7575 5844.3636 19.1648 -84371.4991 60.6068 0.0000 0.0000 0.0000 -72551.0289 0.0000 -72551.0289 -72551.0289 0.0000 -5049.1074 -5006.6094 329585.6008 -5049.1074 -5006.6094 PRESSURE: 507 -5222.78 -250.536 -86.0381 -250.536 -5285.8 55.785 -86.0381 55.785 -4971.02 GPRESSURE: 507 -5105.73 -258.215 -97.1125 -228.469 -5138.11 42.4101 -81.7868 46.0354 -4811.07 ENERGY: 507 2419.6634 3606.8271 5842.0351 24.1761 -84456.5129 85.3942 0.0000 0.0000 0.0000 -72478.4170 0.0000 -72478.4170 -72478.4170 0.0000 -5159.8642 -5018.3039 329585.6008 -5159.8642 -5018.3039 LINE MINIMIZER BRACKET: DX 0.000688551 0.0013771 DU -7.89705 72.612 DUDX -32827 9987.83 95551.8 PRESSURE: 508 -5130.98 -222.451 -79.8653 -222.451 -5159.54 40.1912 -79.8653 40.1912 -4825.32 GPRESSURE: 508 -5101.84 -231.53 -80.7211 -208.677 -5128.93 29.4245 -70.0184 34.827 -4785.56 ENERGY: 508 2316.2699 3571.8222 5844.7455 18.7115 -84361.7006 58.3457 0.0000 0.0000 0.0000 -72551.8058 0.0000 -72551.8058 -72551.8058 0.0000 -5038.6142 -5005.4468 329585.6008 -5038.6142 -5005.4468 LINE MINIMIZER BRACKET: DX 0.000528297 0.000160255 DU -8.67393 0.776881 DUDX -32827 20.9554 9987.83 LINE MINIMIZER REDUCING GRADIENT FROM 73943.4 TO 73.9434 PRESSURE: 509 -5155.81 -224.662 -73.4434 -224.662 -5183.09 37.3977 -73.4434 37.3977 -4841.27 GPRESSURE: 509 -5112.17 -236.687 -78.9371 -210.554 -5131.85 31.9181 -69.3771 37.3669 -4782.08 ENERGY: 509 2320.5723 3570.2005 5843.1260 17.8668 -84404.2526 65.9430 0.0000 0.0000 0.0000 -72586.5440 0.0000 -72586.5440 -72586.5440 0.0000 -5060.0558 -5008.7009 329585.6008 -5060.0558 -5008.7009 PRESSURE: 510 -5190.09 -227.034 -67.8836 -227.034 -5215.25 34.8065 -67.8836 34.8065 -4866.99 GPRESSURE: 510 -5123.74 -241.801 -77.7861 -212.426 -5135.14 34.6405 -69.3624 40.099 -4780.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2344.3856 3575.6620 5841.8785 17.5316 -84447.1159 75.7972 0.0000 0.0000 0.0000 -72591.8610 0.0000 -72591.8610 -72591.8610 0.0000 -5090.7737 -5012.9753 329585.6008 -5090.7737 -5012.9753 PRESSURE: 511 -5287.49 -232.217 -59.2971 -232.217 -5305.72 29.837 -59.2971 29.837 -4947.85 GPRESSURE: 511 -5151.11 -251.773 -77.2703 -215.956 -5143.19 40.3734 -71.088 45.7225 -4780.39 ENERGY: 511 2450.5324 3607.7411 5840.4918 18.4756 -84533.9263 102.1345 0.0000 0.0000 0.0000 -72514.5508 0.0000 -72514.5508 -72514.5508 0.0000 -5180.3528 -5024.8963 329585.6008 -5180.3528 -5024.8963 LINE MINIMIZER BRACKET: DX 0.000667588 0.00133518 DU -5.31701 77.3101 DUDX -29924.4 14005.8 101762 PRESSURE: 512 -5178.12 -226.276 -69.5412 -226.276 -5204.07 35.6358 -69.5412 35.6358 -4857.74 GPRESSURE: 512 -5119.9 -240.192 -78.0637 -211.847 -5134.06 33.7746 -69.279 39.2321 -4780.54 ENERGY: 512 2334.6777 3573.1535 5842.2358 17.5818 -84433.4205 72.4138 0.0000 0.0000 0.0000 -72593.3579 0.0000 -72593.3579 -72593.3579 0.0000 -5079.9738 -5011.5017 329585.6008 -5079.9738 -5011.5017 LINE MINIMIZER BRACKET: DX 0.000454798 0.00021279 DU -6.81395 1.49694 DUDX -29924.4 10.615 14005.8 LINE MINIMIZER REDUCING GRADIENT FROM 68908.6 TO 68.9086 PRESSURE: 513 -5129.23 -212.407 -84.9055 -212.407 -5151.53 34.492 -84.9055 34.492 -4816.09 GPRESSURE: 513 -5106.47 -221.656 -92.2881 -193.92 -5117.59 43.101 -85.8757 45.3519 -4768.49 ENERGY: 513 2321.9003 3567.9715 5841.2475 15.8608 -84453.6347 82.1842 0.0000 0.0000 0.0000 -72624.4704 0.0000 -72624.4704 -72624.4704 0.0000 -5032.2802 -4997.5193 329585.6008 -5032.2802 -4997.5193 PRESSURE: 514 -5090.26 -199.188 -100.873 -199.188 -5107.61 33.2515 -100.873 33.2515 -4782.92 GPRESSURE: 514 -5095.41 -203.518 -107.032 -176.422 -5102.25 52.3078 -102.989 51.3179 -4757.52 ENERGY: 514 2327.1199 3570.1353 5840.6163 14.8245 -84474.1742 93.8237 0.0000 0.0000 0.0000 -72627.6543 0.0000 -72627.6543 -72627.6543 0.0000 -4993.5946 -4985.0612 329585.6008 -4993.5946 -4985.0612 PRESSURE: 515 -5041.88 -174.572 -134.864 -174.572 -5045.51 30.405 -134.864 30.405 -4741.97 GPRESSURE: 515 -5080.28 -168.232 -138.308 -142.489 -5074.83 70.1947 -138.959 62.64 -4738.78 ENERGY: 515 2391.7387 3596.5987 5840.3702 15.0268 -84516.0710 122.6744 0.0000 0.0000 0.0000 -72549.6622 0.0000 -72549.6622 -72549.6622 0.0000 -4943.1193 -4964.6281 329585.6008 -4943.1193 -4964.6281 LINE MINIMIZER BRACKET: DX 0.000653891 0.00130778 DU -3.18397 77.9921 DUDX -26228.9 16581.7 102764 PRESSURE: 516 -5104.21 -204.272 -94.6561 -204.272 -5123.62 33.762 -94.6561 33.762 -4794.72 GPRESSURE: 516 -5099.47 -210.536 -101.297 -183.191 -5108.1 48.7876 -96.3382 49.0489 -4761.63 ENERGY: 516 2322.9664 3568.4264 5840.8189 15.1405 -84466.2314 89.1043 0.0000 0.0000 0.0000 -72629.7749 0.0000 -72629.7749 -72629.7749 0.0000 -5007.5177 -4989.7337 329585.6008 -5007.5177 -4989.7337 LINE MINIMIZER BRACKET: DX 0.00040116 0.000252731 DU -5.30454 2.12057 DUDX -26228.9 17.3547 16581.7 LINE MINIMIZER REDUCING GRADIENT FROM 67947.3 TO 67.9473 PRESSURE: 517 -5065.03 -213.216 -82.3413 -213.216 -5089.16 38.859 -82.3413 38.859 -4744.01 GPRESSURE: 517 -5093.93 -214.278 -86.7085 -187.436 -5105.2 52.2015 -83.0562 52.384 -4745.3 ENERGY: 517 2307.5227 3563.8798 5839.9494 14.2586 -84485.9193 102.3144 0.0000 0.0000 0.0000 -72657.9945 0.0000 -72657.9945 -72657.9945 0.0000 -4966.0642 -4981.4754 329585.6008 -4966.0642 -4981.4754 PRESSURE: 518 -5035.85 -222.198 -70.1286 -222.198 -5062.79 43.9017 -70.1286 43.9017 -4701.86 GPRESSURE: 518 -5091.25 -218.256 -72.3618 -191.901 -5103.42 55.7665 -70.0891 55.8003 -4730.6 ENERGY: 518 2310.8034 3566.3408 5839.4346 13.8921 -84505.9907 117.1824 0.0000 0.0000 0.0000 -72658.3374 0.0000 -72658.3374 -72658.3374 0.0000 -4933.5003 -4975.0923 329585.6008 -4933.5003 -4975.0923 PRESSURE: 519 -5006.73 -240.193 -46.0855 -240.193 -5033.99 54.4158 -46.0855 54.4158 -4643.66 GPRESSURE: 519 -5093.7 -226.836 -44.5508 -201.349 -5102.88 63.8361 -45.2022 63.4046 -4706.52 ENERGY: 519 2373.2107 3592.4283 5839.1678 14.7912 -84547.0814 151.8751 0.0000 0.0000 0.0000 -72575.6083 0.0000 -72575.6083 -72575.6083 0.0000 -4894.7940 -4967.6986 329585.6008 -4894.7940 -4967.6986 LINE MINIMIZER BRACKET: DX 0.000622963 0.00124593 DU -0.342941 82.7291 DUDX -22998.9 21759.3 110890 PRESSURE: 520 -5048.89 -217.781 -76.0608 -217.781 -5074.66 41.4079 -76.0608 41.4079 -4721.32 GPRESSURE: 520 -5092.26 -216.256 -79.3162 -189.668 -5104.17 53.9671 -76.3627 54.0827 -4737.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2306.8703 3564.2627 5839.6464 14.0052 -84496.1680 109.7253 0.0000 0.0000 0.0000 -72661.6582 0.0000 -72661.6582 -72661.6582 0.0000 -4948.2856 -4977.9876 329585.6008 -4948.2856 -4977.9876 LINE MINIMIZER BRACKET: DX 0.000319167 0.000303795 DU -3.66372 3.32078 DUDX -22998.9 -41.0492 21759.3 LINE MINIMIZER REDUCING GRADIENT FROM 57526.9 TO 57.5269 PRESSURE: 521 -5056.68 -213.259 -76.7592 -213.259 -5091.54 42.0319 -76.7592 42.0319 -4719.84 GPRESSURE: 521 -5082.13 -216.152 -81.8708 -187.941 -5102.54 46.1787 -78.8446 51.4596 -4726.88 ENERGY: 521 2308.6905 3560.1163 5838.2828 13.7293 -84533.5282 123.6059 0.0000 0.0000 0.0000 -72689.1034 0.0000 -72689.1034 -72689.1034 0.0000 -4956.0200 -4970.5186 329585.6008 -4956.0200 -4970.5186 PRESSURE: 522 -5071.33 -208.83 -77.9494 -208.83 -5115.2 42.5782 -77.9494 42.5782 -4724.99 GPRESSURE: 522 -5072.76 -216.243 -84.8259 -186.393 -5101.95 38.4112 -81.76 48.839 -4716.99 ENERGY: 522 2322.4375 3561.4119 5837.1310 13.7920 -84571.1315 138.7899 0.0000 0.0000 0.0000 -72697.5692 0.0000 -72697.5692 -72697.5692 0.0000 -4970.5088 -4963.9027 329585.6008 -4970.5088 -4963.9027 PRESSURE: 523 -5121.5 -200.45 -81.7739 -200.45 -5182.82 43.5271 -81.7739 43.5271 -4755.48 GPRESSURE: 523 -5056.55 -217.183 -91.9047 -183.974 -5103.85 22.9837 -88.8778 43.7131 -4699.84 ENERGY: 523 2385.5165 3580.4063 5835.4637 15.0009 -84647.2325 173.0592 0.0000 0.0000 0.0000 -72657.7859 0.0000 -72657.7859 -72657.7859 0.0000 -5019.9343 -4953.4135 329585.6008 -5019.9343 -4953.4135 LINE MINIMIZER BRACKET: DX 0.000642297 0.00128459 DU -8.46581 39.7833 DUDX -28007.5 1478.58 60399.4 PRESSURE: 524 -5069.55 -209.265 -77.8203 -209.265 -5112.55 42.5287 -77.8203 42.5287 -4724.18 GPRESSURE: 524 -5073.65 -216.224 -84.5221 -186.537 -5101.99 39.1879 -81.4585 49.1038 -4717.95 ENERGY: 524 2320.5276 3561.0368 5837.2366 13.7701 -84567.3622 137.2130 0.0000 0.0000 0.0000 -72697.5781 0.0000 -72697.5781 -72697.5781 0.0000 -4968.7584 -4964.5284 329585.6008 -4968.7584 -4964.5284 LINE MINIMIZER BRACKET: DX 0.000578067 6.42297e-05 DU -8.47474 0.00892357 DUDX -28007.5 -1468.82 1478.58 PRESSURE: 525 -5070.35 -209.069 -77.8646 -209.069 -5113.75 42.5533 -77.8646 42.5533 -4724.54 GPRESSURE: 525 -5073.24 -216.235 -84.6469 -186.474 -5101.97 38.8348 -81.5825 48.9851 -4717.5 ENERGY: 525 2321.3853 3561.2014 5837.1881 13.7797 -84569.0811 137.9317 0.0000 0.0000 0.0000 -72697.5949 0.0000 -72697.5949 -72697.5949 0.0000 -4969.5465 -4964.2379 329585.6008 -4969.5465 -4964.2379 LINE MINIMIZER BRACKET: DX 2.93397e-05 3.489e-05 DU -0.0167954 0.025719 DUDX -1468.82 -122.481 1478.58 PRESSURE: 526 -5070.45 -209.041 -77.8749 -209.041 -5113.9 42.5567 -77.8749 42.5567 -4724.59 GPRESSURE: 526 -5073.2 -216.232 -84.6664 -186.462 -5101.97 38.7939 -81.6018 48.9714 -4717.46 ENERGY: 526 2321.4889 3561.2217 5837.1824 13.7808 -84569.2915 138.0174 0.0000 0.0000 0.0000 -72697.6003 0.0000 -72697.6003 -72697.6003 0.0000 -4969.6480 -4964.2103 329585.6008 -4969.6480 -4964.2103 LINE MINIMIZER BRACKET: DX 3.489e-06 3.1401e-05 DU -0.00532841 0.0310474 DUDX -122.481 37.6107 1478.58 LINE MINIMIZER REDUCING GRADIENT FROM 55794.5 TO 55.7945 PRESSURE: 527 -5089.77 -200.614 -76.3354 -200.614 -5125.3 46.0759 -76.3354 46.0759 -4745.21 GPRESSURE: 527 -5066.8 -213.527 -82.1699 -183.727 -5096.11 43.0569 -79.8077 50.2292 -4716.86 ENERGY: 527 2324.8729 3559.9522 5835.8659 14.0326 -84608.7765 150.7805 0.0000 0.0000 0.0000 -72723.2725 0.0000 -72723.2725 -72723.2725 0.0000 -4986.7596 -4959.9237 329585.6008 -4986.7596 -4959.9237 PRESSURE: 528 -5115.66 -191.875 -75.1614 -191.875 -5142.95 49.6445 -75.1614 49.6445 -4772.12 GPRESSURE: 528 -5061.19 -210.531 -80.0837 -180.728 -5091.02 47.3519 -78.4341 51.5123 -4717.19 ENERGY: 528 2339.4183 3563.2376 5834.7694 14.5479 -84648.5521 164.6429 0.0000 0.0000 0.0000 -72731.9360 0.0000 -72731.9360 -72731.9360 0.0000 -5010.2460 -4956.4690 329585.6008 -5010.2460 -4956.4690 PRESSURE: 529 -5187.34 -173.464 -74.465 -173.464 -5197.1 56.8707 -74.465 56.8707 -4844.17 GPRESSURE: 529 -5052.45 -203.692 -77.7078 -173.944 -5083.16 55.9811 -77.5257 54.0152 -4720.09 ENERGY: 529 2402.0323 3583.5036 5833.2270 16.3864 -84728.8664 195.6845 0.0000 0.0000 0.0000 -72698.0327 0.0000 -72698.0327 -72698.0327 0.0000 -5076.2019 -4951.8983 329585.6008 -5076.2019 -4951.8983 LINE MINIMIZER BRACKET: DX 0.000612742 0.00122548 DU -8.66349 33.9033 DUDX -28040.1 -259.962 55447.8 PRESSURE: 530 -5121.58 -190.094 -74.9761 -190.094 -5147.23 50.3438 -74.9761 50.3438 -4778.26 GPRESSURE: 530 -5060.12 -209.901 -79.7219 -180.103 -5090.09 48.197 -78.2165 51.7501 -4717.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2343.6673 3564.4420 5834.5763 14.6829 -84656.5276 167.5477 0.0000 0.0000 0.0000 -72731.6114 0.0000 -72731.6114 -72731.6114 0.0000 -5015.6909 -4955.8619 329585.6008 -5015.6909 -4955.8619 LINE MINIMIZER BRACKET: DX 0.000612742 0.000122548 DU -8.66349 0.324556 DUDX -28040.1 -259.962 5300.25 PRESSURE: 531 -5116.25 -191.699 -75.1526 -191.699 -5143.36 49.7131 -75.1526 49.7131 -4772.72 GPRESSURE: 531 -5061.09 -210.47 -80.0577 -180.668 -5090.91 47.435 -78.4219 51.5352 -4717.2 ENERGY: 531 2339.8231 3563.3499 5834.7497 14.5609 -84649.3458 164.9314 0.0000 0.0000 0.0000 -72731.9308 0.0000 -72731.9308 -72731.9308 0.0000 -5010.7750 -4956.4036 329585.6008 -5010.7750 -4956.4036 LINE MINIMIZER BRACKET: DX 0.000612742 1.22548e-05 DU -8.66349 0.00512434 DUDX -28040.1 -259.962 295.876 PRESSURE: 532 -5115.79 -191.843 -75.1589 -191.843 -5143.03 49.6579 -75.1589 49.6579 -4772.24 GPRESSURE: 532 -5061.19 -210.522 -80.0781 -180.719 -5091 47.368 -78.4312 51.5172 -4717.2 ENERGY: 532 2339.4956 3563.2590 5834.7656 14.5503 -84648.7095 164.6982 0.0000 0.0000 0.0000 -72731.9408 0.0000 -72731.9408 -72731.9408 0.0000 -5010.3533 -4956.4626 329585.6008 -5010.3533 -4956.4626 LINE MINIMIZER BRACKET: DX 2.34902e-06 9.90582e-06 DU -0.00478675 0.00991109 DUDX -259.962 -153.445 295.876 PRESSURE: 533 -5115.84 -191.833 -75.1595 -191.833 -5143.07 49.6615 -75.1595 49.6615 -4772.29 GPRESSURE: 533 -5061.18 -210.52 -80.0772 -180.718 -5090.99 47.3726 -78.4308 51.5169 -4717.21 ENERGY: 533 2339.5282 3563.2680 5834.7641 14.5514 -84648.7749 164.7215 0.0000 0.0000 0.0000 -72731.9417 0.0000 -72731.9417 -72731.9417 0.0000 -5010.3974 -4956.4587 329585.6008 -5010.3974 -4956.4587 LINE MINIMIZER BRACKET: DX 9.90582e-07 8.91524e-06 DU -0.000926602 0.0108377 DUDX -153.445 -108.535 295.876 PRESSURE: 534 -5115.88 -191.819 -75.1592 -191.819 -5143.1 49.6662 -75.1592 49.6662 -4772.33 GPRESSURE: 534 -5061.17 -210.515 -80.0756 -180.713 -5090.99 47.3784 -78.4303 51.5182 -4717.2 ENERGY: 534 2339.5576 3563.2762 5834.7626 14.5523 -84648.8322 164.7425 0.0000 0.0000 0.0000 -72731.9410 0.0000 -72731.9410 -72731.9410 0.0000 -5010.4354 -4956.4535 329585.6008 -5010.4354 -4956.4535 LINE MINIMIZER BRACKET: DX 9.90582e-07 8.91524e-07 DU -0.000926602 0.000710476 DUDX -153.445 -108.535 -68.0799 PRESSURE: 535 -5115.84 -191.833 -75.1595 -191.833 -5143.07 49.6615 -75.1595 49.6615 -4772.29 GPRESSURE: 535 -5061.18 -210.52 -80.0772 -180.718 -5090.99 47.3726 -78.4308 51.5169 -4717.21 ENERGY: 535 2339.5282 3563.2680 5834.7641 14.5514 -84648.7749 164.7215 0.0000 0.0000 0.0000 -72731.9417 0.0000 -72731.9417 -72731.9417 0.0000 -5010.3974 -4956.4587 329585.6008 -5010.3974 -4956.4587 LINE MINIMIZER REDUCING GRADIENT FROM 57514 TO 57.514 PRESSURE: 536 -5092.54 -185.3 -75.933 -185.3 -5117.81 55.3995 -75.933 55.3995 -4749.44 GPRESSURE: 536 -5055.14 -205.742 -77.6475 -177.089 -5086.98 52.4882 -76.6391 53.4993 -4711.1 ENERGY: 536 2329.6632 3559.9781 5833.2966 14.4902 -84672.7125 179.1191 0.0000 0.0000 0.0000 -72756.1653 0.0000 -72756.1653 -72756.1653 0.0000 -4986.5976 -4951.0740 329585.6008 -4986.5976 -4951.0740 PRESSURE: 537 -5075 -178.944 -76.9979 -178.944 -5098.75 61.1971 -76.9979 61.1971 -4734.26 GPRESSURE: 537 -5049.52 -201.05 -75.4599 -173.568 -5083.47 57.6071 -75.0714 55.4676 -4706.94 ENERGY: 537 2331.5093 3561.7411 5832.0253 14.6721 -84696.8711 194.5560 0.0000 0.0000 0.0000 -72762.3674 0.0000 -72762.3674 -72762.3674 0.0000 -4969.3350 -4946.6430 329585.6008 -4969.3350 -4946.6430 PRESSURE: 538 -5057.61 -166.762 -80.0186 -166.762 -5080.08 73.0689 -80.0186 73.0689 -4727.25 GPRESSURE: 538 -5039.9 -191.925 -71.8763 -166.891 -5078.83 67.9878 -72.6344 59.4934 -4704.87 ENERGY: 538 2370.3606 3580.3510 5830.0554 15.7385 -84746.3580 228.5889 0.0000 0.0000 0.0000 -72721.2636 0.0000 -72721.2636 -72721.2636 0.0000 -4954.9811 -4941.1983 329585.6008 -4954.9811 -4941.1983 LINE MINIMIZER BRACKET: DX 0.000578127 0.00115625 DU -6.20203 41.1038 DUDX -26439 4599.72 66643.5 PRESSURE: 539 -5077.22 -179.919 -76.8374 -179.919 -5101.19 60.2908 -76.8374 60.2908 -4736.02 GPRESSURE: 539 -5050.3 -201.779 -75.7903 -174.124 -5083.94 56.8045 -75.31 55.1411 -4707.41 ENERGY: 539 2330.4854 3561.1550 5832.2038 14.6296 -84693.2030 192.1731 0.0000 0.0000 0.0000 -72762.5561 0.0000 -72762.5561 -72762.5561 0.0000 -4971.4746 -4947.2157 329585.6008 -4971.4746 -4947.2157 LINE MINIMIZER BRACKET: DX 0.000491381 8.67468e-05 DU -6.3908 0.188772 DUDX -26439 -56.2785 4599.72 LINE MINIMIZER REDUCING GRADIENT FROM 56515.1 TO 56.5151 PRESSURE: 540 -5046.28 -186.329 -74.9975 -186.329 -5069.92 62.784 -74.9975 62.784 -4720.49 GPRESSURE: 540 -5045.24 -208.318 -71.6988 -182.367 -5075.3 57.684 -71.3997 59.8349 -4711.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2319.1639 3556.8355 5830.7066 14.4842 -84715.7333 207.8643 0.0000 0.0000 0.0000 -72786.6787 0.0000 -72786.6787 -72786.6787 0.0000 -4945.5645 -4944.0632 329585.6008 -4945.5645 -4944.0632 PRESSURE: 541 -5021.32 -192.27 -73.1062 -192.27 -5044.5 65.2858 -73.1062 65.2858 -4711.57 GPRESSURE: 541 -5040.75 -214.496 -67.6773 -190.298 -5067.01 58.6702 -67.5242 64.5931 -4716.96 ENERGY: 541 2317.8633 3556.7466 5829.4555 14.6418 -84738.5252 224.4971 0.0000 0.0000 0.0000 -72795.3210 0.0000 -72795.3210 -72795.3210 0.0000 -4925.7973 -4941.5760 329585.6008 -4925.7973 -4941.5760 PRESSURE: 542 -4989.4 -203.078 -69.3609 -203.078 -5011.14 70.4451 -69.3609 70.4451 -4713.42 GPRESSURE: 542 -5033.42 -226.186 -60.0417 -205.631 -5051.38 61.1403 -60.0721 74.4717 -4730.75 ENERGY: 542 2345.4040 3569.2556 5827.7001 15.8581 -84784.8862 260.6234 0.0000 0.0000 0.0000 -72766.0449 0.0000 -72766.0449 -72766.0449 0.0000 -4904.6532 -4938.5180 329585.6008 -4904.6532 -4938.5180 LINE MINIMIZER BRACKET: DX 0.000561792 0.00112358 DU -8.64228 29.2761 DUDX -29070.1 -1589.31 53544.6 PRESSURE: 543 -5016.96 -193.419 -72.7256 -193.419 -5040.07 65.7872 -72.7256 65.7872 -4710.52 GPRESSURE: 543 -5039.84 -215.706 -66.8855 -191.867 -5065.35 58.8831 -66.7566 65.5533 -4718.1 ENERGY: 543 2318.8071 3557.2364 5829.2351 14.7093 -84743.0631 227.9373 0.0000 0.0000 0.0000 -72795.1379 0.0000 -72795.1379 -72795.1379 0.0000 -4922.5196 -4941.0950 329585.6008 -4922.5196 -4941.0950 LINE MINIMIZER BRACKET: DX 0.000561792 0.000112358 DU -8.64228 0.183149 DUDX -29070.1 -1589.31 3913.53 PRESSURE: 544 -5020.23 -192.555 -73.0151 -192.555 -5043.39 65.4145 -73.0151 65.4145 -4711.3 GPRESSURE: 544 -5040.54 -214.796 -67.4839 -190.688 -5066.6 58.7269 -67.3372 64.8346 -4717.25 ENERGY: 544 2318.0589 3556.8518 5829.4002 14.6573 -84739.6509 225.3427 0.0000 0.0000 0.0000 -72795.3400 0.0000 -72795.3400 -72795.3400 0.0000 -4924.9731 -4941.4623 329585.6008 -4924.9731 -4941.4623 LINE MINIMIZER BRACKET: DX 2.77342e-05 8.46243e-05 DU -0.0189611 0.202111 DUDX -1589.31 -231.14 3913.53 PRESSURE: 545 -5019.89 -192.637 -72.9894 -192.637 -5043.05 65.4506 -72.9894 65.4506 -4711.22 GPRESSURE: 545 -5040.45 -214.883 -67.4275 -190.8 -5066.47 58.7412 -67.282 64.9053 -4717.34 ENERGY: 545 2318.1235 3556.8859 5829.3834 14.6622 -84739.9885 225.6012 0.0000 0.0000 0.0000 -72795.3323 0.0000 -72795.3323 -72795.3323 0.0000 -4924.7176 -4941.4217 329585.6008 -4924.7176 -4941.4217 LINE MINIMIZER BRACKET: DX 2.77342e-05 8.46243e-06 DU -0.0189611 0.00767289 DUDX -1589.31 -231.14 183.265 PRESSURE: 546 -5020.19 -192.56 -73.0129 -192.56 -5043.35 65.4163 -73.0129 65.4163 -4711.29 GPRESSURE: 546 -5040.52 -214.801 -67.4787 -190.696 -5066.58 58.7266 -67.3321 64.84 -4717.26 ENERGY: 546 2318.0653 3556.8552 5829.3985 14.6578 -84739.6822 225.3690 0.0000 0.0000 0.0000 -72795.3364 0.0000 -72795.3364 -72795.3364 0.0000 -4924.9435 -4941.4547 329585.6008 -4924.9435 -4941.4547 LINE MINIMIZER BRACKET: DX 2.77342e-05 8.59526e-07 DU -0.0189611 0.00362753 DUDX -1589.31 -231.14 -189.029 PRESSURE: 547 -5020.23 -192.555 -73.0151 -192.555 -5043.39 65.4145 -73.0151 65.4145 -4711.3 GPRESSURE: 547 -5040.54 -214.796 -67.4839 -190.688 -5066.6 58.7269 -67.3372 64.8346 -4717.25 ENERGY: 547 2318.0589 3556.8518 5829.4002 14.6573 -84739.6509 225.3427 0.0000 0.0000 0.0000 -72795.3400 0.0000 -72795.3400 -72795.3400 0.0000 -4924.9731 -4941.4623 329585.6008 -4924.9731 -4941.4623 LINE MINIMIZER REDUCING GRADIENT FROM 53072.3 TO 53.0723 PRESSURE: 548 -5030.54 -180.898 -78.1779 -180.898 -5077.49 70.2777 -78.1779 70.2777 -4718.51 GPRESSURE: 548 -5039.16 -203.826 -72.6959 -183.606 -5082.27 68.5539 -73.8932 73.1776 -4714.09 ENERGY: 548 2322.0604 3555.8315 5827.7615 14.9122 -84778.0791 238.9430 0.0000 0.0000 0.0000 -72818.5705 0.0000 -72818.5705 -72818.5705 0.0000 -4942.1780 -4945.1740 329585.6008 -4942.1780 -4945.1740 PRESSURE: 549 -5045.99 -168.871 -83.5329 -168.871 -5116.87 75.4096 -83.5329 75.4096 -4731.64 GPRESSURE: 549 -5038.26 -192.586 -78.1153 -176.218 -5098.52 78.6804 -80.6346 81.7729 -4712.05 ENERGY: 549 2334.6853 3558.0611 5826.2996 15.3822 -84816.8579 253.3516 0.0000 0.0000 0.0000 -72829.0780 0.0000 -72829.0780 -72829.0780 0.0000 -4964.8352 -4949.6074 329585.6008 -4964.8352 -4949.6074 PRESSURE: 550 -5092.51 -143.032 -94.3005 -143.032 -5211.31 86.32 -94.3005 86.32 -4775.82 GPRESSURE: 550 -5037.97 -168.65 -89.0615 -159.817 -5132.53 99.7379 -94.1164 99.6156 -4711.46 TIMING: 550 CPU: 219.682, 0.384708/step Wall: 219.682, 0.384708/step, 0.368679 hours remaining, 2553.117188 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 2385.9428 3572.2762 5823.9248 16.9906 -84895.5229 284.6317 0.0000 0.0000 0.0000 -72811.7568 0.0000 -72811.7568 -72811.7568 0.0000 -5026.5466 -4960.6567 329585.6008 -5026.5466 -4960.6567 LINE MINIMIZER BRACKET: DX 0.000557816 0.00111563 DU -10.5075 17.3212 DUDX -30327.2 -7491.99 38493.2 PRESSURE: 551 -5052.13 -164.774 -85.2457 -164.774 -5130.89 77.1603 -85.2457 77.1603 -4737.13 GPRESSURE: 551 -5038.06 -188.769 -79.8519 -173.641 -5103.98 82.0673 -82.7923 84.6509 -4711.57 ENERGY: 551 2340.6600 3559.4881 5825.8629 15.5825 -84829.5552 258.2172 0.0000 0.0000 0.0000 -72829.7444 0.0000 -72829.7444 -72829.7444 0.0000 -4973.3846 -4951.2032 329585.6008 -4973.3846 -4951.2032 LINE MINIMIZER BRACKET: DX 0.000181561 0.00093407 DU -0.666379 17.9876 DUDX -7491.99 -38.4961 38493.2 LINE MINIMIZER REDUCING GRADIENT FROM 61620.4 TO 61.6204 PRESSURE: 552 -5065 -171.956 -83.4218 -171.956 -5123.23 70.6072 -83.4218 70.6072 -4754.29 GPRESSURE: 552 -5035.57 -190.784 -76.7197 -177.938 -5080.08 79.5028 -80.252 79.5305 -4714.96 ENERGY: 552 2343.6647 3560.5428 5824.2949 15.5024 -84870.4835 273.2069 0.0000 0.0000 0.0000 -72853.2720 0.0000 -72853.2720 -72853.2720 0.0000 -4980.8414 -4943.5332 329585.6008 -4980.8414 -4943.5332 PRESSURE: 553 -5083.84 -178.7 -81.7158 -178.7 -5121.59 63.898 -81.7158 63.898 -4777.94 GPRESSURE: 553 -5033.69 -192.302 -73.6831 -181.722 -5056.93 76.8288 -77.8208 74.3084 -4719.57 ENERGY: 553 2356.3477 3565.2196 5822.9287 15.7025 -84911.8899 289.1572 0.0000 0.0000 0.0000 -72862.5342 0.0000 -72862.5342 -72862.5342 0.0000 -4994.4581 -4936.7307 329585.6008 -4994.4581 -4936.7307 PRESSURE: 554 -5139.19 -190.642 -78.6445 -190.642 -5136.45 50.4832 -78.6445 50.4832 -4843.76 GPRESSURE: 554 -5031.57 -193.582 -67.8875 -187.493 -5012.96 71.6427 -73.2705 64.0732 -4731.56 ENERGY: 554 2410.6775 3585.4786 5820.8004 16.9304 -84995.8646 323.9863 0.0000 0.0000 0.0000 -72837.9913 0.0000 -72837.9913 -72837.9913 0.0000 -5039.8000 -4925.3663 329585.6008 -5039.8000 -4925.3663 LINE MINIMIZER BRACKET: DX 0.000498853 0.000997707 DU -9.2622 24.5429 DUDX -32890.9 -4179.76 53278.1 PRESSURE: 555 -5088.31 -179.967 -81.3789 -179.967 -5122 62.5449 -81.3789 62.5449 -4783.36 GPRESSURE: 555 -5033.38 -192.512 -73.0784 -182.388 -5052.39 76.2867 -77.3388 73.2651 -4720.55 ENERGY: 555 2360.0437 3566.5904 5822.6796 15.7759 -84920.2014 292.4635 0.0000 0.0000 0.0000 -72862.6482 0.0000 -72862.6482 -72862.6482 0.0000 -4997.8878 -4935.4408 329585.6008 -4997.8878 -4935.4408 LINE MINIMIZER BRACKET: DX 9.97707e-05 0.000897936 DU -0.114031 24.6569 DUDX -4179.76 1562.49 53278.1 PRESSURE: 556 -5086.97 -179.596 -81.4609 -179.596 -5121.86 62.9409 -81.4609 62.9409 -4781.79 GPRESSURE: 556 -5033.44 -192.446 -73.2386 -182.19 -5053.71 76.4486 -77.4628 73.5723 -4720.28 ENERGY: 556 2358.9368 3566.1796 5822.7507 15.7536 -84917.7987 291.5048 0.0000 0.0000 0.0000 -72862.6732 0.0000 -72862.6732 -72862.6732 0.0000 -4996.8713 -4935.8093 329585.6008 -4996.8713 -4935.8093 LINE MINIMIZER BRACKET: DX 7.09599e-05 2.88107e-05 DU -0.138999 0.0249672 DUDX -4179.76 -95.9856 1562.49 PRESSURE: 557 -5087.1 -179.632 -81.4528 -179.632 -5121.88 62.9016 -81.4528 62.9016 -4781.94 GPRESSURE: 557 -5033.44 -192.452 -73.2232 -182.209 -5053.58 76.4329 -77.4507 73.5417 -4720.31 ENERGY: 557 2359.0460 3566.2202 5822.7436 15.7558 -84918.0412 291.6005 0.0000 0.0000 0.0000 -72862.6752 0.0000 -72862.6752 -72862.6752 0.0000 -4996.9749 -4935.7751 329585.6008 -4996.9749 -4935.7751 LINE MINIMIZER BRACKET: DX 2.88107e-06 2.59297e-05 DU -0.00201899 0.0269862 DUDX -95.9856 69.849 1562.49 PRESSURE: 558 -5087.09 -179.629 -81.453 -179.629 -5121.87 62.9045 -81.453 62.9045 -4781.93 GPRESSURE: 558 -5033.44 -192.451 -73.2241 -182.208 -5053.59 76.4335 -77.4513 73.5439 -4720.31 ENERGY: 558 2359.0351 3566.2161 5822.7443 15.7555 -84918.0162 291.5909 0.0000 0.0000 0.0000 -72862.6743 0.0000 -72862.6743 -72862.6743 0.0000 -4996.9635 -4935.7776 329585.6008 -4996.9635 -4935.7776 LINE MINIMIZER BRACKET: DX 2.88107e-07 2.59297e-05 DU -0.000939717 0.0269862 DUDX 53.266 69.849 1562.49 PRESSURE: 559 -5087.1 -179.632 -81.4528 -179.632 -5121.88 62.9016 -81.4528 62.9016 -4781.94 GPRESSURE: 559 -5033.44 -192.452 -73.2232 -182.209 -5053.58 76.4329 -77.4507 73.5417 -4720.31 ENERGY: 559 2359.0460 3566.2202 5822.7436 15.7558 -84918.0412 291.6005 0.0000 0.0000 0.0000 -72862.6752 0.0000 -72862.6752 -72862.6752 0.0000 -4996.9749 -4935.7751 329585.6008 -4996.9749 -4935.7751 LINE MINIMIZER REDUCING GRADIENT FROM 53433.9 TO 53.4339 PRESSURE: 560 -5067.26 -179.749 -81.3791 -179.749 -5104.21 65.0633 -81.3791 65.0633 -4749.56 GPRESSURE: 560 -5031.85 -187.465 -73.4833 -176.529 -5060.57 77.4001 -77.6767 74.7146 -4709.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2346.4716 3564.4809 5821.6109 15.8244 -84939.9167 307.0712 0.0000 0.0000 0.0000 -72884.4576 0.0000 -72884.4576 -72884.4576 0.0000 -4973.6768 -4933.8454 329585.6008 -4973.6768 -4933.8454 PRESSURE: 561 -5052.42 -179.797 -81.4291 -179.797 -5091.87 67.7052 -81.4291 67.7052 -4722.24 GPRESSURE: 561 -5030.63 -182.436 -73.6961 -170.806 -5068.38 78.9605 -77.847 76.4402 -4698.7 ENERGY: 561 2342.5027 3565.6138 5820.6419 16.0875 -84962.1655 323.3662 0.0000 0.0000 0.0000 -72893.9535 0.0000 -72893.9535 -72893.9535 0.0000 -4955.5110 -4932.5675 329585.6008 -4955.5110 -4932.5675 PRESSURE: 562 -5037.66 -179.995 -81.766 -179.995 -5083.58 74.2559 -81.766 74.2559 -4682.91 GPRESSURE: 562 -5029.15 -172.578 -73.8426 -159.557 -5086.9 83.7171 -77.9183 81.3571 -4680.22 ENERGY: 562 2360.5146 3576.5294 5819.1536 17.2220 -85007.9297 358.4725 0.0000 0.0000 0.0000 -72876.0376 0.0000 -72876.0376 -72876.0376 0.0000 -4934.7169 -4932.0908 329585.6008 -4934.7169 -4932.0908 LINE MINIMIZER BRACKET: DX 0.000522665 0.00104533 DU -9.49591 17.916 DUDX -29979.3 -6435.02 40943.2 PRESSURE: 563 -5049.25 -179.805 -81.4694 -179.805 -5089.46 68.5422 -81.4694 68.5422 -4715.67 GPRESSURE: 563 -5030.36 -181.063 -73.7471 -169.244 -5070.69 79.5262 -77.8896 77.0386 -4695.98 ENERGY: 563 2342.9186 3566.4232 5820.4046 16.1939 -84968.3158 327.9587 0.0000 0.0000 0.0000 -72894.4169 0.0000 -72894.4169 -72894.4169 0.0000 -4951.4572 -4932.3435 329585.6008 -4951.4572 -4932.3435 LINE MINIMIZER BRACKET: DX 0.000142672 0.000902658 DU -0.463319 18.3793 DUDX -6435.02 6.81932 40943.2 LINE MINIMIZER REDUCING GRADIENT FROM 62003.1 TO 62.0031 PRESSURE: 564 -5006.73 -188.057 -79.897 -188.057 -5051.03 69.6843 -79.897 69.6843 -4670.14 GPRESSURE: 564 -5002.82 -188.961 -74.3168 -177.617 -5050.47 79.2187 -78.6616 77.0547 -4672.75 ENERGY: 564 2334.0806 3564.0694 5819.2509 15.7425 -84994.8162 344.5513 0.0000 0.0000 0.0000 -72917.1214 0.0000 -72917.1214 -72917.1214 0.0000 -4909.2978 -4908.6791 329585.6008 -4909.2978 -4908.6791 PRESSURE: 565 -4970.26 -195.658 -78.4549 -195.658 -5018.05 70.9416 -78.4549 70.9416 -4629.99 GPRESSURE: 565 -4976.61 -196.321 -74.8952 -185.412 -5030.97 79.1981 -79.4553 77.295 -4650.3 ENERGY: 565 2334.3100 3564.4301 5818.3070 15.5276 -85021.8541 362.0345 0.0000 0.0000 0.0000 -72927.2449 0.0000 -72927.2449 -72927.2449 0.0000 -4872.7664 -4885.9582 329585.6008 -4872.7664 -4885.9582 PRESSURE: 566 -4914.26 -208.822 -76.146 -208.822 -4967.87 74.0055 -76.146 74.0055 -4565.48 GPRESSURE: 566 -4926.9 -209.3 -76.3017 -199.097 -4993.55 80.167 -81.2845 78.6663 -4607.44 ENERGY: 566 2361.8323 3573.2728 5817.0390 15.7585 -85077.0020 399.7444 0.0000 0.0000 0.0000 -72909.3550 0.0000 -72909.3550 -72909.3550 0.0000 -4815.8708 -4842.6256 329585.6008 -4815.8708 -4842.6256 LINE MINIMIZER BRACKET: DX 0.000468592 0.000937184 DU -10.1235 17.89 DUDX -34883.9 -7833.98 46003.2 PRESSURE: 567 -4960.67 -197.718 -78.1084 -197.718 -5009.37 71.324 -78.1084 71.324 -4619.25 GPRESSURE: 567 -4969.11 -198.331 -75.1151 -187.535 -5025.33 79.2372 -79.7393 77.4004 -4643.85 ENERGY: 567 2336.0747 3565.0441 5818.0722 15.5076 -85029.7436 367.2914 0.0000 0.0000 0.0000 -72927.7536 0.0000 -72927.7536 -72927.7536 0.0000 -4863.0983 -4879.4294 329585.6008 -4863.0983 -4879.4294 LINE MINIMIZER BRACKET: DX 0.000136349 0.000800834 DU -0.508666 18.3986 DUDX -7833.98 20.6346 46003.2 LINE MINIMIZER REDUCING GRADIENT FROM 68761.1 TO 68.7611 PRESSURE: 568 -4972.34 -194.514 -80.1796 -194.514 -5016.7 69.4993 -80.1796 69.4993 -4622.4 GPRESSURE: 568 -4965.28 -197.157 -76.5653 -187.305 -5019 74.7617 -81.1093 74.0229 -4636.7 ENERGY: 568 2336.6225 3565.9068 5817.2603 15.1274 -85071.7834 384.9670 0.0000 0.0000 0.0000 -72951.8994 0.0000 -72951.8994 -72951.8994 0.0000 -4870.4806 -4873.6584 329585.6008 -4870.4806 -4873.6584 PRESSURE: 569 -4989.42 -191.359 -82.482 -191.359 -5030.15 67.552 -82.482 67.552 -4631.59 GPRESSURE: 569 -4961.59 -196.105 -78.0321 -187.18 -5013.62 70.1689 -82.5095 70.5217 -4630.52 ENERGY: 569 2345.3400 3569.8429 5816.5914 14.9032 -85114.3705 403.6265 0.0000 0.0000 0.0000 -72964.0665 0.0000 -72964.0665 -72964.0665 0.0000 -4883.7234 -4868.5786 329585.6008 -4883.7234 -4868.5786 PRESSURE: 570 -5039.88 -185.129 -87.899 -185.129 -5074.33 63.4975 -87.899 63.4975 -4667.7 GPRESSURE: 570 -4954.71 -194.283 -81.1155 -187.164 -5004.65 60.8903 -85.5346 63.3617 -4620.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2387.3675 3587.0076 5815.6657 14.9308 -85200.8472 444.0010 0.0000 0.0000 0.0000 -72951.8747 0.0000 -72951.8747 -72951.8747 0.0000 -4927.3033 -4859.9883 329585.6008 -4927.3033 -4859.9883 LINE MINIMIZER BRACKET: DX 0.000438291 0.000876582 DU -12.1671 12.1918 DUDX -41375.5 -13866.5 41619 PRESSURE: 571 -4999.94 -189.766 -83.702 -189.766 -5039.04 66.5209 -83.702 66.5209 -4638.31 GPRESSURE: 571 -4959.78 -195.59 -78.7469 -187.126 -5011.17 67.826 -83.2094 68.7149 -4627.66 ENERGY: 571 2352.7552 3572.9640 5816.3096 14.8502 -85135.7585 413.3181 0.0000 0.0000 0.0000 -72965.5614 0.0000 -72965.5614 -72965.5614 0.0000 -4892.4296 -4866.2024 329585.6008 -4892.4296 -4866.2024 LINE MINIMIZER BRACKET: DX 0.000218815 0.000657766 DU -1.49491 13.6867 DUDX -13866.5 -78.2866 41619 PRESSURE: 572 -5003.38 -189.327 -84.0773 -189.327 -5041.97 66.2219 -84.0773 66.2219 -4640.65 GPRESSURE: 572 -4959.25 -195.479 -78.961 -187.148 -5010.45 67.1328 -83.417 68.1804 -4626.86 ENERGY: 572 2355.3837 3574.0532 5816.2315 14.8420 -85142.2153 416.2811 0.0000 0.0000 0.0000 -72965.4238 0.0000 -72965.4238 -72965.4238 0.0000 -4895.3316 -4865.5205 329585.6008 -4895.3316 -4865.5205 LINE MINIMIZER BRACKET: DX 0.000218815 6.57766e-05 DU -1.49491 0.137586 DUDX -13866.5 -78.2866 4073.87 PRESSURE: 573 -5000.27 -189.725 -83.7367 -189.725 -5039.31 66.5002 -83.7367 66.5002 -4638.53 GPRESSURE: 573 -4959.71 -195.581 -78.7659 -187.131 -5011.09 67.7674 -83.2285 68.6713 -4627.57 ENERGY: 573 2353.0098 3573.0698 5816.3016 14.8492 -85136.3958 413.6134 0.0000 0.0000 0.0000 -72965.5520 0.0000 -72965.5520 -72965.5520 0.0000 -4892.7047 -4866.1240 329585.6008 -4892.7047 -4866.1240 LINE MINIMIZER BRACKET: DX 0.000218815 6.57766e-06 DU -1.49491 0.00935996 DUDX -13866.5 -78.2866 336.83 PRESSURE: 574 -4999.97 -189.763 -83.7032 -189.763 -5039.07 66.5189 -83.7032 66.5189 -4638.33 GPRESSURE: 574 -4959.77 -195.59 -78.7465 -187.128 -5011.17 67.8201 -83.2093 68.7107 -4627.65 ENERGY: 574 2352.7806 3572.9745 5816.3088 14.8501 -85135.8219 413.3476 0.0000 0.0000 0.0000 -72965.5603 0.0000 -72965.5603 -72965.5603 0.0000 -4892.4566 -4866.1943 329585.6008 -4892.4566 -4866.1943 LINE MINIMIZER BRACKET: DX 0.000218815 6.57766e-07 DU -1.49491 0.00113537 DUDX -13866.5 -78.2866 -36.7872 PRESSURE: 575 -4999.94 -189.766 -83.702 -189.766 -5039.04 66.5209 -83.702 66.5209 -4638.31 GPRESSURE: 575 -4959.78 -195.59 -78.7469 -187.126 -5011.17 67.826 -83.2094 68.7149 -4627.66 ENERGY: 575 2352.7552 3572.9640 5816.3096 14.8502 -85135.7585 413.3181 0.0000 0.0000 0.0000 -72965.5614 0.0000 -72965.5614 -72965.5614 0.0000 -4892.4296 -4866.2024 329585.6008 -4892.4296 -4866.2024 LINE MINIMIZER REDUCING GRADIENT FROM 56449.2 TO 56.4492 PRESSURE: 576 -5001.28 -189.967 -75.9199 -189.967 -5033.18 69.1483 -75.9199 69.1483 -4638.92 GPRESSURE: 576 -4953.01 -194.874 -68.6452 -185.203 -4996.56 64.7863 -74.9084 67.298 -4615.09 ENERGY: 576 2354.5086 3571.9342 5815.2411 14.0807 -85173.6720 430.4776 0.0000 0.0000 0.0000 -72987.4299 0.0000 -72987.4299 -72987.4299 0.0000 -4891.1233 -4854.8876 329585.6008 -4891.1233 -4854.8876 PRESSURE: 577 -5007.37 -189.905 -68.0785 -189.905 -5031.88 72.0006 -68.0785 72.0006 -4644.23 GPRESSURE: 577 -4946.75 -193.954 -58.5067 -183.064 -4982.29 61.9754 -66.5922 66.0938 -4603.08 ENERGY: 577 2362.3353 3573.7664 5814.3440 13.5775 -85212.0149 448.4124 0.0000 0.0000 0.0000 -72999.5794 0.0000 -72999.5794 -72999.5794 0.0000 -4894.4912 -4844.0385 329585.6008 -4894.4912 -4844.0385 PRESSURE: 578 -5033.8 -189.083 -52.4895 -189.083 -5042.45 78.3079 -52.4895 78.3079 -4669.06 GPRESSURE: 578 -4935.71 -191.602 -38.3849 -178.231 -4954.2 57.0156 -50.136 64.2558 -4580.83 ENERGY: 578 2396.2877 3586.0038 5813.0746 13.3321 -85289.9459 486.7119 0.0000 0.0000 0.0000 -72994.5357 0.0000 -72994.5357 -72994.5357 0.0000 -4915.1040 -4823.5809 329585.6008 -4915.1040 -4823.5809 LINE MINIMIZER BRACKET: DX 0.00047333 0.00094666 DU -12.1495 5.04368 DUDX -35912.8 -15301.4 26128.9 PRESSURE: 579 -5014.92 -189.756 -62.3271 -189.756 -5033.8 74.3216 -62.3271 74.3216 -4651.26 GPRESSURE: 579 -4942.39 -193.21 -51.0691 -181.406 -4971.84 60.1076 -60.5088 65.3979 -4594.59 ENERGY: 579 2372.0742 3576.9722 5813.7939 13.3705 -85240.7298 462.2309 0.0000 0.0000 0.0000 -73002.2881 0.0000 -73002.2881 -73002.2881 0.0000 -4899.9912 -4836.2721 329585.6008 -4899.9912 -4836.2721 LINE MINIMIZER BRACKET: DX 0.000351084 0.000595575 DU -2.70873 7.75241 DUDX -15301.4 32.1203 26128.9 LINE MINIMIZER REDUCING GRADIENT FROM 53004.8 TO 53.0048 PRESSURE: 580 -4975.86 -187.485 -61.1076 -187.485 -5002.43 69.0918 -61.1076 69.0918 -4613.62 GPRESSURE: 580 -4932.01 -189.029 -51.7328 -175.199 -4965.13 59.4544 -60.2049 63.9645 -4578.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2362.0523 3572.2388 5812.5428 13.2145 -85261.9819 478.2943 0.0000 0.0000 0.0000 -73023.6393 0.0000 -73023.6393 -73023.6393 0.0000 -4863.9736 -4825.3246 329585.6008 -4863.9736 -4825.3246 PRESSURE: 581 -4940.95 -185.238 -59.8827 -185.238 -4974.77 63.8355 -59.8827 63.8355 -4579.83 GPRESSURE: 581 -4921.8 -184.901 -52.3906 -169.035 -4958.52 58.8574 -59.9266 62.5621 -4563.36 ENERGY: 581 2356.5003 3569.8257 5811.3979 13.1778 -85283.5411 494.9977 0.0000 0.0000 0.0000 -73037.6417 0.0000 -73037.6417 -73037.6417 0.0000 -4831.8513 -4814.5556 329585.6008 -4831.8513 -4814.5556 PRESSURE: 582 -4883.57 -180.599 -57.4076 -180.599 -4931.11 53.315 -57.4076 53.315 -4524 GPRESSURE: 582 -4901.87 -176.584 -53.6967 -156.685 -4946.11 57.9432 -59.4249 59.9415 -4533.39 ENERGY: 582 2358.7627 3571.9544 5809.4309 13.4505 -85327.8743 530.4059 0.0000 0.0000 0.0000 -73043.8699 0.0000 -73043.8699 -73043.8699 0.0000 -4779.5579 -4793.7921 329585.6008 -4779.5579 -4793.7921 PRESSURE: 583 -4817.02 -171.1 -52.4218 -171.1 -4888.69 32.61 -52.4218 32.61 -4458.72 GPRESSURE: 583 -4862.35 -159.861 -56.3333 -132.002 -4922.81 57.7363 -58.6559 55.963 -4476.79 ENERGY: 583 2416.7313 3603.9621 5806.8109 15.3058 -85420.8308 609.9017 0.0000 0.0000 0.0000 -72968.1190 0.0000 -72968.1190 -72968.1190 0.0000 -4721.4769 -4753.9835 329585.6008 -4721.4769 -4753.9835 LINE MINIMIZER BRACKET: DX 0.000940993 0.00188199 DU -6.22817 75.7508 DUDX -22035.2 8991.3 71668.7 PRESSURE: 584 -4898.41 -181.92 -58.144 -181.92 -4942.08 56.3228 -58.144 56.3228 -4538.5 GPRESSURE: 584 -4907.57 -178.958 -53.3462 -160.215 -4949.57 58.1399 -59.5821 60.6471 -4541.92 ENERGY: 584 2356.2861 3570.3912 5809.9530 13.3256 -85314.9467 519.9276 0.0000 0.0000 0.0000 -73045.0632 0.0000 -73045.0632 -73045.0632 0.0000 -4792.9986 -4799.6832 329585.6008 -4792.9986 -4799.6832 LINE MINIMIZER BRACKET: DX 0.000669989 0.000271004 DU -7.42145 1.19329 DUDX -22035.2 43.3141 8991.3 LINE MINIMIZER REDUCING GRADIENT FROM 71925.3 TO 71.9253 PRESSURE: 585 -4875.09 -189.826 -75.5589 -189.826 -4910.52 66.7885 -75.5589 66.7885 -4564.16 GPRESSURE: 585 -4895.73 -187.609 -70.3118 -165.416 -4919.78 74.3764 -69.5736 74.2306 -4562.72 ENERGY: 585 2354.2599 3572.1730 5806.7953 13.7454 -85383.2772 558.3358 0.0000 0.0000 0.0000 -73077.9678 0.0000 -73077.9678 -73077.9678 0.0000 -4783.2563 -4792.7430 329585.6008 -4783.2563 -4792.7430 PRESSURE: 586 -4872.6 -196.91 -92.6728 -196.91 -4900.15 76.8923 -92.6728 76.8923 -4611.91 GPRESSURE: 586 -4885.67 -195.72 -86.9605 -170.078 -4892.18 91.3054 -79.3198 88.2981 -4587.15 ENERGY: 586 2385.2126 3586.1234 5804.1135 14.7011 -85453.7247 600.7602 0.0000 0.0000 0.0000 -73062.8138 0.0000 -73062.8138 -73062.8138 0.0000 -4794.8871 -4788.3335 329585.6008 -4794.8871 -4788.3335 LINE MINIMIZER BRACKET: DX 0.000790092 0.000790092 DU -32.9046 15.154 DUDX -71925.3 -11313.1 49982.3 PRESSURE: 587 -4873.01 -191.212 -78.7547 -191.212 -4907.02 68.7097 -78.7547 68.7097 -4571.35 GPRESSURE: 587 -4893.7 -189.161 -73.4213 -166.329 -4914.52 77.4846 -71.3979 76.8205 -4566.98 ENERGY: 587 2357.5044 3573.8404 5806.2614 13.8830 -85396.1740 565.8923 0.0000 0.0000 0.0000 -73078.7925 0.0000 -73078.7925 -73078.7925 0.0000 -4783.7949 -4791.7313 329585.6008 -4783.7949 -4791.7313 LINE MINIMIZER BRACKET: DX 0.000146564 0.000643528 DU -0.82467 15.9787 DUDX -11313.1 -2.55474 49982.3 LINE MINIMIZER REDUCING GRADIENT FROM 68901.5 TO 68.9015 PRESSURE: 588 -4891.06 -184.077 -73.6855 -184.077 -4932.53 67.9102 -73.6855 67.9102 -4585.78 GPRESSURE: 588 -4893.2 -184.078 -69.9625 -160.912 -4918.8 75.1696 -63.7478 75.9935 -4560.06 ENERGY: 588 2362.7738 3574.6756 5804.6448 14.2118 -85441.4072 584.0687 0.0000 0.0000 0.0000 -73101.0325 0.0000 -73101.0325 -73101.0325 0.0000 -4803.1228 -4790.6891 329585.6008 -4803.1228 -4790.6891 PRESSURE: 589 -4913.84 -177.045 -68.6657 -177.045 -4963.16 67.2241 -68.6657 67.2241 -4605.31 GPRESSURE: 589 -4892.81 -179.091 -66.5424 -155.573 -4923.64 73.0852 -56.1102 75.3837 -4553.77 ENERGY: 589 2375.1353 3578.6786 5803.1199 14.7794 -85487.0520 603.1606 0.0000 0.0000 0.0000 -73112.1782 0.0000 -73112.1782 -73112.1782 0.0000 -4827.4383 -4790.0762 329585.6008 -4827.4383 -4790.0762 PRESSURE: 590 -4974.31 -163.113 -59.1487 -163.113 -5040.08 66.6216 -59.1487 66.6216 -4659.89 GPRESSURE: 590 -4892.91 -169.191 -60.1884 -144.989 -4935.27 70.0497 -41.2821 75.2162 -4543.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2421.2600 3596.1444 5800.3804 16.5707 -85580.0329 644.2539 0.0000 0.0000 0.0000 -73101.4236 0.0000 -73101.4236 -73101.4236 0.0000 -4891.4287 -4790.4758 329585.6008 -4891.4287 -4790.4758 LINE MINIMIZER BRACKET: DX 0.000401331 0.000802662 DU -11.1457 10.7547 DUDX -41574.1 -14143.5 41194.6 PRESSURE: 591 -4927.54 -173.472 -66.1953 -173.472 -4980.9 66.928 -66.1953 66.928 -4617.5 GPRESSURE: 591 -4892.79 -176.56 -64.8891 -152.86 -4926.36 72.1215 -52.2888 75.1602 -4550.95 ENERGY: 591 2384.2486 3581.9619 5802.3746 15.1585 -85510.7577 613.3332 0.0000 0.0000 0.0000 -73113.6809 0.0000 -73113.6809 -73113.6809 0.0000 -4841.9773 -4790.0355 329585.6008 -4841.9773 -4790.0355 LINE MINIMIZER BRACKET: DX 0.000206092 0.00059657 DU -1.50269 12.2573 DUDX -14143.5 -3.18718 41194.6 LINE MINIMIZER REDUCING GRADIENT FROM 55183.8 TO 55.1838 PRESSURE: 592 -4923.88 -172.247 -67.5909 -172.247 -4968.14 67.7738 -67.5909 67.7738 -4607.08 GPRESSURE: 592 -4884.67 -175.663 -68.133 -153.327 -4914.51 73.4011 -55.2337 75.4107 -4538.56 ENERGY: 592 2380.6607 3582.1468 5801.3915 15.2667 -85543.4627 629.6653 0.0000 0.0000 0.0000 -73134.3317 0.0000 -73134.3317 -73134.3317 0.0000 -4833.0321 -4779.2476 329585.6008 -4833.0321 -4779.2476 PRESSURE: 593 -4924.33 -171.095 -68.9723 -171.095 -4958.95 68.5317 -68.9723 68.5317 -4600.34 GPRESSURE: 593 -4876.96 -174.874 -71.4023 -153.875 -4902.8 74.6713 -58.1636 75.641 -4526.48 ENERGY: 593 2381.4653 3584.4436 5800.5149 15.4923 -85576.5522 646.6704 0.0000 0.0000 0.0000 -73147.9657 0.0000 -73147.9657 -73147.9657 0.0000 -4827.8729 -4768.7438 329585.6008 -4827.8729 -4768.7438 PRESSURE: 594 -4936.99 -168.36 -71.602 -168.36 -4951.59 69.9757 -71.602 69.9757 -4597.88 GPRESSURE: 594 -4862.13 -172.956 -77.9207 -154.606 -4880 77.3809 -63.8841 76.2424 -4503.27 ENERGY: 594 2396.2838 3595.3832 5799.0816 16.2967 -85643.8952 682.8075 0.0000 0.0000 0.0000 -73154.0424 0.0000 -73154.0424 -73154.0424 0.0000 -4828.8227 -4748.4643 329585.6008 -4828.8227 -4748.4643 PRESSURE: 595 -5009.55 -162.399 -76.176 -162.399 -4980.77 72.4812 -76.176 72.4812 -4635.75 GPRESSURE: 595 -4834.71 -169.081 -90.7272 -155.884 -4836.61 83.368 -74.6181 77.93 -4459.2 ENERGY: 595 2479.2334 3642.6919 5797.4882 19.3334 -85783.5342 764.4880 0.0000 0.0000 0.0000 -73080.2995 0.0000 -73080.2995 -73080.2995 0.0000 -4875.3549 -4710.1718 329585.6008 -4875.3549 -4710.1718 LINE MINIMIZER BRACKET: DX 0.000874766 0.00174953 DU -6.0766 73.7429 DUDX -23149.2 9238.35 75559.8 PRESSURE: 596 -4931.73 -169.188 -70.8512 -169.188 -4952.18 69.5751 -70.8512 69.5751 -4597.18 GPRESSURE: 596 -4866.23 -173.537 -76.0419 -154.434 -4886.4 76.5865 -62.2494 76.0499 -4509.86 ENERGY: 596 2390.2547 3591.3975 5799.4472 16.0190 -85624.5187 672.1952 0.0000 0.0000 0.0000 -73155.2051 0.0000 -73155.2051 -73155.2051 0.0000 -4827.0300 -4754.1659 329585.6008 -4827.0300 -4754.1659 LINE MINIMIZER BRACKET: DX 0.000625107 0.000249658 DU -7.23939 1.16279 DUDX -23149.2 -47.8785 9238.35 LINE MINIMIZER REDUCING GRADIENT FROM 69935.1 TO 69.9351 PRESSURE: 597 -4860.75 -161.688 -79.5846 -161.688 -4900.9 82.2987 -79.5846 82.2987 -4570.4 GPRESSURE: 597 -4826.91 -163.184 -83.2431 -147.474 -4875.9 88.1332 -71.431 81.8949 -4511.77 ENERGY: 597 2379.3570 3593.6976 5797.5653 15.6577 -85683.3925 709.1776 0.0000 0.0000 0.0000 -73187.9373 0.0000 -73187.9373 -73187.9373 0.0000 -4777.3501 -4738.1936 329585.6008 -4777.3501 -4738.1936 PRESSURE: 598 -4807.89 -153.807 -87.4143 -153.807 -4868.58 95.6399 -87.4143 95.6399 -4563.62 GPRESSURE: 598 -4788.56 -152.627 -89.6367 -140.312 -4867.9 100.798 -79.8251 88.8044 -4517.44 ENERGY: 598 2398.4251 3604.4035 5796.0929 15.5892 -85744.2393 749.6232 0.0000 0.0000 0.0000 -73180.1053 0.0000 -73180.1053 -73180.1053 0.0000 -4746.6944 -4724.6347 329585.6008 -4746.6944 -4724.6347 LINE MINIMIZER BRACKET: DX 0.000757101 0.000757101 DU -32.7321 7.83196 DUDX -69935.1 -16544.2 37523.3 PRESSURE: 599 -4842.56 -159.254 -82.0576 -159.254 -4889.01 86.2361 -82.0576 86.2361 -4566.23 GPRESSURE: 599 -4815.02 -159.906 -85.2588 -145.246 -4873.25 91.8064 -74.0665 83.8039 -4513.16 ENERGY: 599 2382.0282 3596.0923 5797.0683 15.6050 -85701.9221 721.2349 0.0000 0.0000 0.0000 -73189.8933 0.0000 -73189.8933 -73189.8933 0.0000 -4765.9327 -4733.8075 329585.6008 -4765.9327 -4733.8075 LINE MINIMIZER BRACKET: DX 0.000232915 0.000524186 DU -1.95602 9.78798 DUDX -16544.2 6.36178 37523.3 LINE MINIMIZER REDUCING GRADIENT FROM 86724.4 TO 86.7244 PRESSURE: 600 -4819.74 -161.436 -82.2622 -161.436 -4864.85 93.1644 -82.2622 93.1644 -4527.97 GPRESSURE: 600 -4808.25 -161.011 -86.0291 -147.462 -4867.11 97.8021 -74.0775 89.1204 -4494.11 TIMING: 600 CPU: 239.215, 0.390664/step Wall: 239.215, 0.390664/step, 0.36896 hours remaining, 2553.117188 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 2376.9829 3593.5224 5795.9542 15.1606 -85737.1138 739.8417 0.0000 0.0000 0.0000 -73215.6519 0.0000 -73215.6519 -73215.6519 0.0000 -4737.5213 -4723.1547 329585.6008 -4737.5213 -4723.1547 PRESSURE: 601 -4802.22 -163.628 -82.3644 -163.628 -4846.06 99.7577 -82.3644 99.7577 -4495.03 GPRESSURE: 601 -4801.52 -162.197 -86.7015 -149.741 -4861.11 103.658 -73.9666 94.2778 -4475.31 ENERGY: 601 2376.5449 3592.9369 5794.9413 14.8004 -85772.9389 759.4682 0.0000 0.0000 0.0000 -73234.2473 0.0000 -73234.2473 -73234.2473 0.0000 -4714.4341 -4712.6443 329585.6008 -4714.4341 -4712.6443 PRESSURE: 602 -4782.31 -167.295 -82.4151 -167.295 -4823.7 112.407 -82.4151 112.407 -4444.89 GPRESSURE: 602 -4787.39 -164.022 -87.9092 -153.777 -4848.57 115.408 -73.5417 104.598 -4438.26 ENERGY: 602 2389.5429 3597.7478 5793.2168 14.3374 -85846.1836 802.0446 0.0000 0.0000 0.0000 -73249.2941 0.0000 -73249.2941 -73249.2941 0.0000 -4683.6330 -4691.4054 329585.6008 -4683.6330 -4691.4054 PRESSURE: 603 -4802.09 -173.099 -82.2598 -173.099 -4838.95 135.894 -82.2598 135.894 -4405.28 GPRESSURE: 603 -4754.83 -167.019 -90.1456 -161.063 -4819.92 139.386 -72.3711 125.616 -4363.81 ENERGY: 603 2471.9023 3631.4992 5790.9566 14.4850 -85999.5129 902.7236 0.0000 0.0000 0.0000 -73187.9463 0.0000 -73187.9463 -73187.9463 0.0000 -4682.1056 -4646.1898 329585.6008 -4682.1056 -4646.1898 LINE MINIMIZER BRACKET: DX 0.000676412 0.00135282 DU -15.0469 61.3478 DUDX -43981.8 -183.339 92132.6 PRESSURE: 604 -4780.77 -167.955 -82.4087 -167.955 -4821.69 114.917 -82.4087 114.917 -4437.36 GPRESSURE: 604 -4784.47 -164.352 -88.1362 -154.541 -4845.98 117.826 -73.4375 106.727 -4430.92 ENERGY: 604 2394.3749 3599.6710 5792.9198 14.2867 -85861.1250 811.1314 0.0000 0.0000 0.0000 -73248.7412 0.0000 -73248.7412 -73248.7412 0.0000 -4679.9408 -4687.1237 329585.6008 -4679.9408 -4687.1237 LINE MINIMIZER BRACKET: DX 0.000676412 0.000135282 DU -15.0469 0.552944 DUDX -43981.8 -183.339 8735.82 PRESSURE: 605 -4782.1 -167.356 -82.4183 -167.356 -4823.48 112.652 -82.4183 112.652 -4444.09 GPRESSURE: 605 -4787.08 -164.049 -87.9355 -153.849 -4848.32 115.642 -73.5345 104.803 -4437.52 ENERGY: 605 2389.9925 3597.9257 5793.1864 14.3317 -85847.6690 802.9443 0.0000 0.0000 0.0000 -73249.2885 0.0000 -73249.2885 -73249.2885 0.0000 -4683.2219 -4690.9725 329585.6008 -4683.2219 -4690.9725 LINE MINIMIZER BRACKET: DX 0.000676412 1.35282e-05 DU -15.0469 0.00569578 DUDX -43981.8 -183.339 705.929 PRESSURE: 606 -4782.27 -167.303 -82.4119 -167.303 -4823.67 112.439 -82.4119 112.439 -4444.77 GPRESSURE: 606 -4787.34 -164.026 -87.9092 -153.786 -4848.53 115.438 -73.5366 104.624 -4438.15 ENERGY: 606 2389.6106 3597.7746 5793.2122 14.3365 -85846.4062 802.1809 0.0000 0.0000 0.0000 -73249.2914 0.0000 -73249.2914 -73249.2914 0.0000 -4683.5670 -4691.3369 329585.6008 -4683.5670 -4691.3369 LINE MINIMIZER BRACKET: DX 0.000676412 2.05194e-06 DU -15.0469 0.00271424 DUDX -43981.8 -183.339 -48.5117 PRESSURE: 607 -4782.31 -167.295 -82.4151 -167.295 -4823.7 112.407 -82.4151 112.407 -4444.89 GPRESSURE: 607 -4787.39 -164.022 -87.9092 -153.777 -4848.57 115.408 -73.5417 104.598 -4438.26 ENERGY: 607 2389.5429 3597.7478 5793.2168 14.3374 -85846.1836 802.0446 0.0000 0.0000 0.0000 -73249.2941 0.0000 -73249.2941 -73249.2941 0.0000 -4683.6330 -4691.4054 329585.6008 -4683.6330 -4691.4054 LINE MINIMIZER REDUCING GRADIENT FROM 93474.9 TO 93.4749 PRESSURE: 608 -4799.35 -160.247 -82.4185 -160.247 -4828.53 106.503 -82.4185 106.503 -4443.87 GPRESSURE: 608 -4762.2 -156.682 -93.4166 -147.575 -4814.48 107.69 -76.8356 98.6377 -4411.32 ENERGY: 608 2396.9408 3597.2943 5790.9847 13.6367 -85938.1955 845.1516 0.0000 0.0000 0.0000 -73294.1874 0.0000 -73294.1874 -73294.1874 0.0000 -4690.5844 -4662.6668 329585.6008 -4690.5844 -4662.6668 PRESSURE: 609 -4839.64 -152.599 -82.3786 -152.599 -4855.97 99.6564 -82.3786 99.6564 -4464.38 GPRESSURE: 609 -4736.65 -148.943 -98.8937 -140.809 -4780.12 99.7828 -80.1243 92.3693 -4384.23 ENERGY: 609 2423.7658 3605.2716 5789.0965 13.4275 -86032.9249 893.4694 0.0000 0.0000 0.0000 -73307.8942 0.0000 -73307.8942 -73307.8942 0.0000 -4719.9986 -4633.6677 329585.6008 -4719.9986 -4633.6677 PRESSURE: 610 -4985.03 -136.552 -82.1684 -136.552 -4974.1 83.3851 -82.1684 83.3851 -4565.44 GPRESSURE: 610 -4678.56 -133.397 -109.608 -126.671 -4705.27 83.5405 -86.6759 79.1099 -4324.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2537.0514 3646.5647 5786.3292 14.5516 -86228.8545 1008.8957 0.0000 0.0000 0.0000 -73235.4619 0.0000 -73235.4619 -73235.4619 0.0000 -4841.5226 -4569.5374 329585.6008 -4841.5226 -4569.5374 LINE MINIMIZER BRACKET: DX 0.000648268 0.00129654 DU -13.7068 72.4323 DUDX -45421.7 4043.44 109163 PRESSURE: 611 -4834.6 -153.372 -82.3877 -153.372 -4852.28 100.369 -82.3877 100.369 -4461.4 GPRESSURE: 611 -4739.26 -149.716 -98.3515 -141.493 -4783.64 100.568 -79.8009 92.9995 -4386.99 ENERGY: 611 2420.2019 3604.0940 5789.2700 13.4258 -86023.3553 888.3829 0.0000 0.0000 0.0000 -73307.9807 0.0000 -73307.9807 -73307.9807 0.0000 -4716.0942 -4636.6317 329585.6008 -4716.0942 -4636.6317 LINE MINIMIZER BRACKET: DX 0.000583441 6.48268e-05 DU -13.7933 0.0864843 DUDX -45421.7 -979.831 4043.44 PRESSURE: 612 -4835.67 -153.24 -82.3747 -153.24 -4853.03 100.215 -82.3747 100.215 -4462 GPRESSURE: 612 -4738.73 -149.584 -98.4567 -141.38 -4782.88 100.397 -79.8592 92.8623 -4386.39 ENERGY: 612 2420.9400 3604.3363 5789.2330 13.4257 -86025.3744 889.4549 0.0000 0.0000 0.0000 -73307.9845 0.0000 -73307.9845 -73307.9845 0.0000 -4716.8970 -4635.9985 329585.6008 -4716.8970 -4635.9985 LINE MINIMIZER BRACKET: DX 1.37255e-05 5.11013e-05 DU -0.00375712 0.0902414 DUDX -979.831 81.6501 4043.44 LINE MINIMIZER REDUCING GRADIENT FROM 79146.9 TO 79.1469 PRESSURE: 613 -4808.82 -147.819 -73.7697 -147.819 -4832.11 108.683 -73.7697 108.683 -4452.71 GPRESSURE: 613 -4722.55 -142.432 -89.4163 -136.691 -4769.46 106.83 -74.1661 97.1662 -4386.75 ENERGY: 613 2413.1959 3599.5226 5786.6343 13.5990 -86090.3650 930.8439 0.0000 0.0000 0.0000 -73346.5694 0.0000 -73346.5694 -73346.5694 0.0000 -4697.8802 -4626.2540 329585.6008 -4697.8802 -4626.2540 PRESSURE: 614 -4801.08 -142.224 -64.6984 -142.224 -4830.14 116.388 -64.6984 116.388 -4463.6 GPRESSURE: 614 -4705.65 -135.605 -79.7121 -132.352 -4755.44 113.134 -67.8085 101.403 -4388.47 ENERGY: 614 2427.0573 3602.5761 5784.4654 14.1731 -86157.0129 976.6405 0.0000 0.0000 0.0000 -73352.1005 0.0000 -73352.1005 -73352.1005 0.0000 -4698.2721 -4616.5185 329585.6008 -4698.2721 -4616.5185 PRESSURE: 615 -4841.3 -130.594 -44.9864 -130.594 -4880.28 128.496 -44.9864 128.496 -4544.27 GPRESSURE: 615 -4667.39 -122.995 -57.989 -124.929 -4722.18 124.194 -52.8709 108.597 -4394.17 ENERGY: 615 2519.8207 3632.3488 5781.4447 16.5025 -86295.5321 1084.0401 0.0000 0.0000 0.0000 -73261.3753 0.0000 -73261.3753 -73261.3753 0.0000 -4755.2821 -4594.5791 329585.6008 -4755.2821 -4594.5791 LINE MINIMIZER BRACKET: DX 0.000694599 0.0013892 DU -5.53114 90.7252 DUDX -31934.4 16055.6 115751 PRESSURE: 616 -4801.56 -144.14 -67.773 -144.14 -4828.73 113.853 -67.773 113.853 -4457.69 GPRESSURE: 616 -4711.41 -137.877 -83.0198 -133.79 -4760.24 110.998 -69.9933 99.9535 -4387.73 ENERGY: 616 2420.0206 3600.6794 5785.1421 13.9371 -86134.5350 960.8082 0.0000 0.0000 0.0000 -73353.9476 0.0000 -73353.9476 -73353.9476 0.0000 -4695.9928 -4619.7903 329585.6008 -4695.9928 -4619.7903 LINE MINIMIZER BRACKET: DX 0.000462442 0.000232157 DU -7.37823 1.84708 DUDX -31934.4 -90.8572 16055.6 PRESSURE: 617 -4801.39 -143.933 -67.4529 -143.933 -4828.74 114.102 -67.4529 114.102 -4458.19 GPRESSURE: 617 -4710.81 -137.632 -82.6761 -133.629 -4759.73 111.204 -69.7617 100.091 -4387.8 ENERGY: 617 2420.6156 3600.8295 5785.0723 13.9587 -86136.7583 962.3670 0.0000 0.0000 0.0000 -73353.9152 0.0000 -73353.9152 -73353.9152 0.0000 -4696.1062 -4619.4476 329585.6008 -4696.1062 -4619.4476 LINE MINIMIZER BRACKET: DX 0.000462442 2.32157e-05 DU -7.37823 0.032352 DUDX -31934.4 -90.8572 1518.92 PRESSURE: 618 -4801.54 -144.117 -67.7363 -144.117 -4828.73 113.884 -67.7363 113.884 -4457.75 GPRESSURE: 618 -4711.34 -137.85 -82.9806 -133.771 -4760.19 111.026 -69.9652 99.974 -4387.74 ENERGY: 618 2420.0790 3600.6940 5785.1351 13.9392 -86134.7586 960.9639 0.0000 0.0000 0.0000 -73353.9474 0.0000 -73353.9474 -73353.9474 0.0000 -4696.0048 -4619.7574 329585.6008 -4696.0048 -4619.7574 LINE MINIMIZER BRACKET: DX 0.000462442 2.32157e-06 DU -7.37823 0.000179998 DUDX -31934.4 -90.8572 70.2237 LINE MINIMIZER REDUCING GRADIENT FROM 77823.7 TO 77.8237 PRESSURE: 619 -4739.66 -145.45 -72.7988 -145.45 -4756.84 117.542 -72.7988 117.542 -4380.89 GPRESSURE: 619 -4701.36 -134.533 -74.9069 -133.214 -4728.18 117.497 -65.9968 108.175 -4359.73 ENERGY: 619 2406.7491 3593.1775 5782.3139 13.8095 -86180.4326 996.1343 0.0000 0.0000 0.0000 -73388.2483 0.0000 -73388.2483 -73388.2483 0.0000 -4625.7969 -4596.4222 329585.6008 -4625.7969 -4596.4222 PRESSURE: 620 -4697.08 -146.608 -78.4632 -146.608 -4705.59 122.057 -78.4632 122.057 -4325 GPRESSURE: 620 -4690.98 -131.162 -67.0768 -132.532 -4697.52 124.947 -62.3583 117.535 -4334.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2419.3119 3594.4608 5779.9937 14.2332 -86227.6663 1035.5232 0.0000 0.0000 0.0000 -73384.1436 0.0000 -73384.1436 -73384.1436 0.0000 -4575.8928 -4574.2415 329585.6008 -4575.8928 -4574.2415 LINE MINIMIZER BRACKET: DX 0.000687581 0.000687581 DU -34.3009 4.10467 DUDX -77823.7 -21884.8 34574.2 PRESSURE: 621 -4720.77 -145.866 -74.9721 -145.866 -4734.34 119.2 -74.9721 119.2 -4356.56 GPRESSURE: 621 -4697.46 -133.16 -71.8277 -132.898 -4716.07 120.304 -64.5473 111.696 -4349.55 ENERGY: 621 2408.6028 3592.6327 5781.3400 13.9103 -86198.8837 1011.0793 0.0000 0.0000 0.0000 -73391.3187 0.0000 -73391.3187 -73391.3187 0.0000 -4603.8902 -4587.6946 329585.6008 -4603.8902 -4587.6946 LINE MINIMIZER BRACKET: DX 0.00027011 0.000417471 DU -3.0704 7.17508 DUDX -21884.8 218.742 34574.2 PRESSURE: 622 -4722.55 -145.824 -74.7558 -145.824 -4736.45 119.066 -74.7558 119.066 -4358.88 GPRESSURE: 622 -4697.89 -133.296 -72.1368 -132.931 -4717.27 120.054 -64.6946 111.375 -4350.59 ENERGY: 622 2408.2378 3592.6261 5781.4339 13.8964 -86197.0460 1009.5547 0.0000 0.0000 0.0000 -73391.2971 0.0000 -73391.2971 -73391.2971 0.0000 -4605.9619 -4588.5819 329585.6008 -4605.9619 -4588.5819 LINE MINIMIZER BRACKET: DX 2.7011e-05 0.000417471 DU -0.0215472 7.17508 DUDX -1995.73 218.742 34574.2 PRESSURE: 623 -4720.97 -145.859 -74.9584 -145.859 -4734.56 119.191 -74.9584 119.191 -4356.82 GPRESSURE: 623 -4697.52 -133.173 -71.8704 -132.899 -4716.19 120.284 -64.5729 111.667 -4349.66 ENERGY: 623 2408.5616 3592.6313 5781.3501 13.9087 -86198.6876 1010.9149 0.0000 0.0000 0.0000 -73391.3210 0.0000 -73391.3210 -73391.3210 0.0000 -4604.1137 -4587.7922 329585.6008 -4604.1137 -4587.7922 LINE MINIMIZER BRACKET: DX 2.41046e-05 2.90638e-06 DU -0.0238269 0.00227965 DUDX -1995.73 -19.7503 218.742 LINE MINIMIZER REDUCING GRADIENT FROM 74866.8 TO 74.8668 PRESSURE: 624 -4704.84 -147.08 -77.4104 -147.08 -4726.41 115.659 -77.4104 115.659 -4343.77 GPRESSURE: 624 -4693.79 -132.027 -69.3322 -130.835 -4713.14 117.096 -63.678 110.512 -4343.81 ENERGY: 624 2402.7706 3591.1681 5779.8054 13.8904 -86226.3550 1025.6088 0.0000 0.0000 0.0000 -73413.1117 0.0000 -73413.1117 -73413.1117 0.0000 -4591.6709 -4583.5791 329585.6008 -4591.6709 -4583.5791 PRESSURE: 625 -4693.7 -148.053 -79.7655 -148.053 -4723.1 111.848 -79.7655 111.848 -4335.3 GPRESSURE: 625 -4690.13 -130.664 -66.7496 -128.538 -4710.14 113.693 -62.7461 109.208 -4338.12 ENERGY: 625 2402.0586 3592.0443 5778.3847 14.0408 -86254.2361 1041.2269 0.0000 0.0000 0.0000 -73426.4808 0.0000 -73426.4808 -73426.4808 0.0000 -4584.0318 -4579.4641 329585.6008 -4584.0318 -4579.4641 PRESSURE: 626 -4685.56 -149.718 -84.2527 -149.718 -4731.42 103.903 -84.2527 103.903 -4332.66 GPRESSURE: 626 -4682.16 -127.749 -61.4973 -123.737 -4704.72 106.785 -60.7898 106.665 -4327.73 ENERGY: 626 2415.8908 3600.7987 5775.9223 14.8474 -86310.8025 1075.4017 0.0000 0.0000 0.0000 -73427.9416 0.0000 -73427.9416 -73427.9416 0.0000 -4583.2122 -4571.5356 329585.6008 -4583.2122 -4571.5356 PRESSURE: 627 -4725.88 -151.697 -91.8968 -151.697 -4806.74 85.4537 -91.8968 85.4537 -4383.86 GPRESSURE: 627 -4663.28 -120.956 -50.1759 -113.196 -4694.64 91.0589 -56.1191 100.516 -4310.11 ENERGY: 627 2505.0529 3646.1833 5772.4968 18.4909 -86427.6779 1156.8892 0.0000 0.0000 0.0000 -73328.5647 0.0000 -73328.5647 -73328.5647 0.0000 -4638.8264 -4556.0094 329585.6008 -4638.8264 -4556.0094 LINE MINIMIZER BRACKET: DX 0.000691043 0.00138209 DU -1.46078 99.3769 DUDX -26597.5 22201 122242 PRESSURE: 628 -4686.8 -149.014 -82.2454 -149.014 -4725.2 107.567 -82.2454 107.567 -4331.57 GPRESSURE: 628 -4685.77 -129.12 -63.9091 -125.971 -4707.16 109.945 -61.6987 107.8 -4332.38 ENERGY: 628 2407.0492 3595.6454 5776.9838 14.3954 -86284.8296 1059.2985 0.0000 0.0000 0.0000 -73431.4573 0.0000 -73431.4573 -73431.4573 0.0000 -4581.1903 -4575.1056 329585.6008 -4581.1903 -4575.1056 LINE MINIMIZER BRACKET: DX 0.00037556 0.000315483 DU -4.97651 3.51573 DUDX -26597.5 -154.738 22201 PRESSURE: 629 -4686.48 -149.083 -82.4613 -149.083 -4725.67 107.202 -82.4613 107.202 -4331.5 GPRESSURE: 629 -4685.4 -128.982 -63.6805 -125.745 -4706.95 109.63 -61.6221 107.686 -4331.91 ENERGY: 629 2407.7421 3596.0734 5776.8729 14.4343 -86287.4202 1060.8702 0.0000 0.0000 0.0000 -73431.4273 0.0000 -73431.4273 -73431.4273 0.0000 -4581.2174 -4574.7508 329585.6008 -4581.2174 -4574.7508 LINE MINIMIZER BRACKET: DX 0.00037556 3.15483e-05 DU -4.97651 0.0300436 DUDX -26597.5 -154.738 2074.37 PRESSURE: 630 -4686.75 -149.018 -82.2647 -149.018 -4725.22 107.526 -82.2647 107.526 -4331.57 GPRESSURE: 630 -4685.72 -129.104 -63.8844 -125.945 -4707.12 109.91 -61.6886 107.785 -4332.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2407.1166 3595.6874 5776.9727 14.3992 -86285.0783 1059.4552 0.0000 0.0000 0.0000 -73431.4472 0.0000 -73431.4472 -73431.4472 0.0000 -4581.1792 -4575.0581 329585.6008 -4581.1792 -4575.0581 LINE MINIMIZER BRACKET: DX 0.00037556 3.15483e-06 DU -4.97651 0.0101099 DUDX -26597.5 -154.738 68.3591 LINE MINIMIZER REDUCING GRADIENT FROM 70020 TO 70.02 PRESSURE: 631 -4704.32 -144.866 -75.0339 -144.866 -4735.15 105.924 -75.0339 105.924 -4381.64 GPRESSURE: 631 -4671.29 -130.06 -67.5137 -122.523 -4685.03 108.254 -64.2506 106.783 -4338.04 ENERGY: 631 2415.0274 3598.2855 5774.5055 14.0975 -86355.5177 1087.0627 0.0000 0.0000 0.0000 -73466.5391 0.0000 -73466.5391 -73466.5391 0.0000 -4607.0372 -4564.7852 329585.6008 -4607.0372 -4564.7852 PRESSURE: 632 -4739.78 -139.98 -68.0007 -139.98 -4762.61 103.861 -68.0007 103.861 -4450.36 GPRESSURE: 632 -4656.3 -130.465 -71.3975 -118.564 -4662.46 106.586 -67.0226 105.899 -4345.48 ENERGY: 632 2439.9552 3609.1067 5772.3553 14.2173 -86426.9962 1118.2751 0.0000 0.0000 0.0000 -73473.0865 0.0000 -73473.0865 -73473.0865 0.0000 -4650.9172 -4554.7429 329585.6008 -4650.9172 -4554.7429 PRESSURE: 633 -4863.76 -128.44 -54.7685 -128.44 -4868.06 98.391 -54.7685 98.391 -4643.08 GPRESSURE: 633 -4623.77 -130.056 -80.2281 -109.51 -4613.34 103.085 -73.5368 104.454 -4364.94 ENERGY: 633 2541.6077 3655.3728 5769.0228 15.7894 -86572.9290 1192.6384 0.0000 0.0000 0.0000 -73398.4979 0.0000 -73398.4979 -73398.4979 0.0000 -4791.6320 -4534.0153 329585.6008 -4791.6320 -4534.0153 LINE MINIMIZER BRACKET: DX 0.000702789 0.00140558 DU -6.54734 74.5886 DUDX -29689.2 11182.5 95292.9 PRESSURE: 634 -4728.35 -141.389 -69.892 -141.389 -4753.33 104.497 -69.892 104.497 -4429.73 GPRESSURE: 634 -4660.46 -130.413 -70.3031 -119.696 -4668.61 107.072 -66.2384 106.155 -4343.24 ENERGY: 634 2431.4603 3605.3402 5772.9100 14.1419 -86407.3660 1109.3894 0.0000 0.0000 0.0000 -73474.1241 0.0000 -73474.1241 -73474.1241 0.0000 -4637.1371 -4557.4387 329585.6008 -4637.1371 -4557.4387 LINE MINIMIZER BRACKET: DX 0.000511095 0.000191694 DU -7.58496 1.03763 DUDX -29689.2 -28.9067 11182.5 LINE MINIMIZER REDUCING GRADIENT FROM 72545 TO 72.545 PRESSURE: 635 -4706.14 -130.681 -69.0351 -130.681 -4735.43 96.6738 -69.0351 96.6738 -4407.48 GPRESSURE: 635 -4645.26 -128.014 -75.446 -117.344 -4661.98 103.707 -68.7646 98.9787 -4322.42 ENERGY: 635 2430.7937 3607.4595 5770.8494 13.6953 -86460.4346 1131.4941 0.0000 0.0000 0.0000 -73506.1426 0.0000 -73506.1426 -73506.1426 0.0000 -4616.3499 -4543.2208 329585.6008 -4616.3499 -4543.2208 PRESSURE: 636 -4702.9 -120.105 -68.8113 -120.105 -4736.29 87.6999 -68.8113 87.6999 -4406 GPRESSURE: 636 -4629.92 -125.742 -81.1369 -115.183 -4655.92 99.6847 -71.7751 91.1161 -4304.59 ENERGY: 636 2451.5423 3619.2184 5769.1866 13.8564 -86514.4286 1157.1526 0.0000 0.0000 0.0000 -73503.4724 0.0000 -73503.4724 -73503.4724 0.0000 -4615.0611 -4530.1429 329585.6008 -4615.0611 -4530.1429 LINE MINIMIZER BRACKET: DX 0.000680039 0.000680039 DU -32.0185 2.67027 DUDX -72545 -21734.8 29312.2 PRESSURE: 637 -4702.39 -126.163 -68.897 -126.163 -4733.39 93.0205 -68.897 93.0205 -4404.33 GPRESSURE: 637 -4638.72 -127.006 -77.8192 -116.38 -4659.23 102.085 -70.0112 95.7384 -4314.52 ENERGY: 637 2436.9577 3611.2704 5770.0968 13.6918 -86483.1335 1141.9143 0.0000 0.0000 0.0000 -73509.2026 0.0000 -73509.2026 -73509.2026 0.0000 -4613.3707 -4537.4887 329585.6008 -4613.3707 -4537.4887 LINE MINIMIZER BRACKET: DX 0.000287991 0.000392048 DU -3.05996 5.73023 DUDX -21734.8 -157.484 29312.2 PRESSURE: 638 -4702.2 -125.57 -68.8876 -125.57 -4733.43 92.5353 -68.8876 92.5353 -4404.19 GPRESSURE: 638 -4637.88 -126.889 -78.153 -116.271 -4658.92 101.884 -70.1866 95.3149 -4313.48 ENERGY: 638 2438.0944 3611.9223 5769.9998 13.6995 -86486.2689 1143.3829 0.0000 0.0000 0.0000 -73509.1699 0.0000 -73509.1699 -73509.1699 0.0000 -4613.2730 -4536.7627 329585.6008 -4613.2730 -4536.7627 LINE MINIMIZER BRACKET: DX 0.000287991 3.92048e-05 DU -3.05996 0.032647 DUDX -21734.8 -157.484 2783.57 PRESSURE: 639 -4702.39 -126.113 -68.8963 -126.113 -4733.41 92.9736 -68.8963 92.9736 -4404.32 GPRESSURE: 639 -4638.66 -127.003 -77.8531 -116.379 -4659.22 102.067 -70.0283 95.6976 -4314.42 ENERGY: 639 2437.0682 3611.3341 5770.0870 13.6925 -86483.4587 1142.0606 0.0000 0.0000 0.0000 -73509.2163 0.0000 -73509.2163 -73509.2163 0.0000 -4613.3718 -4537.4297 329585.6008 -4613.3718 -4537.4297 LINE MINIMIZER BRACKET: DX 3.92048e-06 3.52844e-05 DU -0.0137346 0.0463817 DUDX -157.484 136.451 2783.57 PRESSURE: 640 -4702.39 -126.119 -68.8963 -126.119 -4733.41 92.9767 -68.8963 92.9767 -4404.32 GPRESSURE: 640 -4638.66 -127.004 -77.8497 -116.379 -4659.22 102.067 -70.0269 95.6999 -4314.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2437.0571 3611.3277 5770.0880 13.6924 -86483.4283 1142.0459 0.0000 0.0000 0.0000 -73509.2171 0.0000 -73509.2171 -73509.2171 0.0000 -4613.3742 -4537.4382 329585.6008 -4613.3742 -4537.4382 LINE MINIMIZER BRACKET: DX 3.52844e-06 3.92048e-07 DU -0.0145569 0.000822222 DUDX -157.484 107.06 136.451 PRESSURE: 641 -4702.4 -126.124 -68.8969 -126.124 -4733.41 92.9818 -68.8969 92.9818 -4404.32 GPRESSURE: 641 -4638.67 -127.005 -77.8472 -116.381 -4659.22 102.069 -70.0259 95.7044 -4314.44 ENERGY: 641 2437.0472 3611.3220 5770.0889 13.6923 -86483.4008 1142.0328 0.0000 0.0000 0.0000 -73509.2177 0.0000 -73509.2177 -73509.2177 0.0000 -4613.3761 -4537.4455 329585.6008 -4613.3761 -4537.4455 LINE MINIMIZER BRACKET: DX 3.17559e-06 3.52844e-07 DU -0.0151056 0.0005487 DUDX -157.484 80.6121 107.06 PRESSURE: 642 -4702.39 -126.129 -68.8969 -126.129 -4733.41 92.9856 -68.8969 92.9856 -4404.32 GPRESSURE: 642 -4638.68 -127.006 -77.8447 -116.382 -4659.23 102.071 -70.0245 95.7077 -4314.45 ENERGY: 642 2437.0382 3611.3168 5770.0897 13.6923 -86483.3751 1142.0209 0.0000 0.0000 0.0000 -73509.2172 0.0000 -73509.2172 -73509.2172 0.0000 -4613.3768 -4537.4511 329585.6008 -4613.3768 -4537.4511 LINE MINIMIZER BRACKET: DX 3.17559e-07 3.52844e-07 DU -0.000444006 0.0005487 DUDX 56.8053 80.6121 107.06 PRESSURE: 643 -4702.4 -126.124 -68.8969 -126.124 -4733.41 92.9818 -68.8969 92.9818 -4404.32 GPRESSURE: 643 -4638.67 -127.005 -77.8472 -116.381 -4659.22 102.069 -70.0259 95.7044 -4314.44 ENERGY: 643 2437.0472 3611.3220 5770.0889 13.6923 -86483.4008 1142.0328 0.0000 0.0000 0.0000 -73509.2177 0.0000 -73509.2177 -73509.2177 0.0000 -4613.3761 -4537.4455 329585.6008 -4613.3761 -4537.4455 LINE MINIMIZER REDUCING GRADIENT FROM 72415.7 TO 72.4157 PRESSURE: 644 -4660.62 -131.22 -75.0778 -131.22 -4697.06 94.7034 -75.0778 94.7034 -4375.41 GPRESSURE: 644 -4626.5 -133.469 -79.4841 -123.412 -4651.19 105.475 -72.6552 95.4262 -4316.96 ENERGY: 644 2426.3532 3609.1097 5768.9395 13.6391 -86497.5345 1149.6058 0.0000 0.0000 0.0000 -73529.8872 0.0000 -73529.8872 -73529.8872 0.0000 -4577.6944 -4531.5495 329585.6008 -4577.6944 -4531.5495 PRESSURE: 645 -4623.61 -136.207 -81.2525 -136.207 -4665.46 96.3713 -81.2525 96.3713 -4351.67 GPRESSURE: 645 -4614.19 -139.78 -81.0989 -130.32 -4643.2 108.824 -75.2611 95.1023 -4320.09 ENERGY: 645 2420.0831 3608.9149 5767.8939 13.6748 -86511.9905 1158.0265 0.0000 0.0000 0.0000 -73543.3973 0.0000 -73543.3973 -73543.3973 0.0000 -4546.9137 -4525.8252 329585.6008 -4546.9137 -4525.8252 PRESSURE: 646 -4563.82 -146.216 -93.4676 -146.216 -4616.4 100.242 -93.4676 100.242 -4318.76 GPRESSURE: 646 -4589.06 -152.327 -84.1765 -144.154 -4627.17 116.078 -80.2719 95.0173 -4327.27 ENERGY: 646 2420.7477 3614.5917 5766.1201 14.0215 -86541.5984 1177.4925 0.0000 0.0000 0.0000 -73548.6247 0.0000 -73548.6247 -73548.6247 0.0000 -4499.6583 -4514.4996 329585.6008 -4499.6583 -4514.4996 PRESSURE: 647 -4500.31 -165.3 -117.239 -165.3 -4573.77 108.45 -117.239 108.45 -4311.33 GPRESSURE: 647 -4535.84 -176.296 -89.7227 -171.002 -4593.87 131.026 -89.6665 95.4613 -4345.39 ENERGY: 647 2474.7374 3650.3024 5763.8732 15.8831 -86603.6975 1227.6366 0.0000 0.0000 0.0000 -73471.2647 0.0000 -73471.2647 -73471.2647 0.0000 -4461.8043 -4491.6982 329585.6008 -4461.8043 -4491.6982 LINE MINIMIZER BRACKET: DX 0.000671586 0.00134317 DU -5.22738 77.36 DUDX -29320.3 13915.9 101553 PRESSURE: 648 -4580.95 -143.013 -89.6646 -143.013 -4630.11 98.9833 -89.6646 98.9833 -4327.12 GPRESSURE: 648 -4597.22 -148.32 -83.3069 -139.726 -4632.34 113.734 -78.784 95.0238 -4324.76 ENERGY: 648 2418.6211 3611.8893 5766.6422 13.8696 -86531.9899 1170.8619 0.0000 0.0000 0.0000 -73550.1058 0.0000 -73550.1058 -73550.1058 0.0000 -4512.7249 -4518.1074 329585.6008 -4512.7249 -4518.1074 LINE MINIMIZER BRACKET: DX 0.000456242 0.000215344 DU -6.70843 1.48104 DUDX -29320.3 24.8847 13915.9 LINE MINIMIZER REDUCING GRADIENT FROM 68260 TO 68.26 PRESSURE: 649 -4562.33 -135.382 -91.0004 -135.382 -4621.96 94.0939 -91.0004 94.0939 -4301.8 GPRESSURE: 649 -4583.59 -142.423 -81.9699 -133.246 -4628.66 107.925 -80.4176 88.9383 -4321.4 ENERGY: 649 2411.7926 3611.6135 5764.8124 13.7145 -86569.4527 1184.7143 0.0000 0.0000 0.0000 -73582.8054 0.0000 -73582.8054 -73582.8054 0.0000 -4495.3610 -4511.2127 329585.6008 -4495.3610 -4511.2127 PRESSURE: 650 -4561.9 -127.91 -92.6202 -127.91 -4631.17 89.0098 -92.6202 89.0098 -4295.48 GPRESSURE: 650 -4569.97 -136.792 -80.8479 -127.07 -4624.42 102.044 -82.2886 82.8426 -4320.08 TIMING: 650 CPU: 258.593, 0.387554/step Wall: 258.593, 0.387554/step, 0.360641 hours remaining, 2553.117188 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 2422.3181 3618.6961 5763.3617 14.1132 -86607.9061 1201.8982 0.0000 0.0000 0.0000 -73587.5189 0.0000 -73587.5189 -73587.5189 0.0000 -4496.1828 -4504.8202 329585.6008 -4496.1828 -4504.8202 PRESSURE: 651 -4615.05 -113 -96.3758 -113 -4701.36 77.8144 -96.3758 77.8144 -4338.46 GPRESSURE: 651 -4542.01 -126.013 -79.0576 -115.328 -4613.73 89.5226 -86.4736 70.1408 -4322.11 ENERGY: 651 2496.1712 3655.2000 5761.5771 16.5722 -86687.6807 1246.9679 0.0000 0.0000 0.0000 -73511.1923 0.0000 -73511.1923 -73511.1923 0.0000 -4551.6254 -4492.6157 329585.6008 -4551.6254 -4492.6157 LINE MINIMIZER BRACKET: DX 0.000682326 0.00136465 DU -4.71343 76.3265 DUDX -27465.4 13806.4 98459.9 PRESSURE: 652 -4560.08 -130.436 -92.0767 -130.436 -4626.19 90.7713 -92.0767 90.7713 -4295.5 GPRESSURE: 652 -4574.57 -138.696 -81.2195 -129.148 -4625.91 104.064 -81.6645 84.9195 -4320.32 ENERGY: 652 2416.8739 3615.5142 5763.8032 13.9189 -86595.0047 1195.7918 0.0000 0.0000 0.0000 -73589.1028 0.0000 -73589.1028 -73589.1028 0.0000 -4493.9256 -4506.9338 329585.6008 -4493.9256 -4506.9338 LINE MINIMIZER BRACKET: DX 0.000454936 0.000227391 DU -6.29741 1.58398 DUDX -27465.4 -11.0843 13806.4 LINE MINIMIZER REDUCING GRADIENT FROM 67135 TO 67.135 PRESSURE: 653 -4605.77 -117.957 -89.6921 -117.957 -4673.85 86.7082 -89.6921 86.7082 -4318.28 GPRESSURE: 653 -4579.01 -131.126 -87.4933 -123.172 -4633.31 94.3564 -90.2015 76.7413 -4301.25 ENERGY: 653 2423.1942 3617.9414 5761.9365 14.6796 -86646.2702 1208.0773 0.0000 0.0000 0.0000 -73620.4412 0.0000 -73620.4412 -73620.4412 0.0000 -4532.6326 -4504.5214 329585.6008 -4532.6326 -4504.5214 PRESSURE: 654 -4669.16 -105.141 -86.9176 -105.141 -4738.91 81.9911 -86.9176 81.9911 -4358.13 GPRESSURE: 654 -4583.21 -123.657 -93.5295 -117.268 -4640.54 84.0639 -98.5126 68.1796 -4282.69 ENERGY: 654 2447.6875 3626.8169 5760.3930 16.1613 -86698.5343 1224.0601 0.0000 0.0000 0.0000 -73623.4155 0.0000 -73623.4155 -73623.4155 0.0000 -4588.7352 -4502.1465 329585.6008 -4588.7352 -4502.1465 PRESSURE: 655 -4847.91 -78.3548 -80.5338 -78.3548 -4920.67 70.635 -80.5338 70.635 -4489.82 GPRESSURE: 655 -4589.49 -108.842 -105.361 -105.527 -4653.7 61.7789 -114.936 49.9635 -4247.8 ENERGY: 655 2551.9121 3664.0487 5758.2349 21.2706 -86806.1800 1267.6417 0.0000 0.0000 0.0000 -73543.0720 0.0000 -73543.0720 -73543.0720 0.0000 -4752.7999 -4496.9957 329585.6008 -4752.7999 -4496.9957 LINE MINIMIZER BRACKET: DX 0.000677616 0.00135523 DU -2.97433 80.3435 DUDX -25451 16577.1 102364 PRESSURE: 656 -4642.07 -110.35 -88.0522 -110.35 -4711.25 83.8769 -88.0522 83.8769 -4340.33 GPRESSURE: 656 -4581.67 -126.705 -91.1609 -119.696 -4637.85 88.1496 -95.2441 71.553 -4289.96 ENERGY: 656 2435.8241 3622.5354 5760.9652 15.4896 -86677.8119 1217.2931 0.0000 0.0000 0.0000 -73625.7045 0.0000 -73625.7045 -73625.7045 0.0000 -4564.5515 -4503.1594 329585.6008 -4564.5515 -4503.1594 LINE MINIMIZER BRACKET: DX 0.000409739 0.000267877 DU -5.26333 2.289 DUDX -25451 -88.8195 16577.1 PRESSURE: 657 -4644.65 -109.828 -87.9437 -109.828 -4713.82 83.702 -87.9437 83.702 -4341.97 GPRESSURE: 657 -4581.82 -126.396 -91.3996 -119.45 -4638.04 87.7553 -95.5752 71.2262 -4289.21 ENERGY: 657 2436.8819 3622.9180 5760.9057 15.5517 -86679.8468 1217.9432 0.0000 0.0000 0.0000 -73625.6462 0.0000 -73625.6462 -73625.6462 0.0000 -4566.8125 -4503.0223 329585.6008 -4566.8125 -4503.0223 LINE MINIMIZER BRACKET: DX 0.000409739 2.67877e-05 DU -5.26333 0.0583118 DUDX -25451 -88.8195 1574.55 PRESSURE: 658 -4642.33 -110.298 -88.0424 -110.298 -4711.51 83.8594 -88.0424 83.8594 -4340.51 GPRESSURE: 658 -4581.68 -126.673 -91.1865 -119.671 -4637.88 88.1103 -95.2786 71.5197 -4289.89 ENERGY: 658 2435.9286 3622.5732 5760.9592 15.4958 -86678.0204 1217.3579 0.0000 0.0000 0.0000 -73625.7057 0.0000 -73625.7057 -73625.7057 0.0000 -4564.7822 -4503.1517 329585.6008 -4564.7822 -4503.1517 LINE MINIMIZER BRACKET: DX 2.67877e-06 2.4109e-05 DU -0.0011821 0.0594939 DUDX -88.8195 77.3783 1574.55 PRESSURE: 659 -4642.3 -110.303 -88.0434 -110.303 -4711.49 83.8613 -88.0434 83.8613 -4340.49 GPRESSURE: 659 -4581.68 -126.676 -91.184 -119.674 -4637.87 88.1144 -95.2752 71.5231 -4289.9 ENERGY: 659 2435.9182 3622.5694 5760.9598 15.4952 -86677.9996 1217.3514 0.0000 0.0000 0.0000 -73625.7056 0.0000 -73625.7056 -73625.7056 0.0000 -4564.7593 -4503.1526 329585.6008 -4564.7593 -4503.1526 LINE MINIMIZER BRACKET: DX 2.67877e-07 2.4109e-05 DU -3.3587e-05 0.0594939 DUDX 60.7486 77.3783 1574.55 PRESSURE: 660 -4642.33 -110.298 -88.0424 -110.298 -4711.51 83.8594 -88.0424 83.8594 -4340.51 GPRESSURE: 660 -4581.68 -126.673 -91.1865 -119.671 -4637.88 88.1103 -95.2786 71.5197 -4289.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2435.9286 3622.5732 5760.9592 15.4958 -86678.0204 1217.3579 0.0000 0.0000 0.0000 -73625.7057 0.0000 -73625.7057 -73625.7057 0.0000 -4564.7822 -4503.1517 329585.6008 -4564.7822 -4503.1517 LINE MINIMIZER REDUCING GRADIENT FROM 72551.9 TO 72.5519 PRESSURE: 661 -4637.89 -108.192 -89.6901 -108.192 -4703.52 88.2537 -89.6901 88.2537 -4367.21 GPRESSURE: 661 -4568.61 -123.76 -95.3469 -118.228 -4620.54 88.7353 -98.3183 71.7194 -4299.5 ENERGY: 661 2434.5291 3620.0699 5758.6877 16.1771 -86717.4877 1228.9314 0.0000 0.0000 0.0000 -73659.0925 0.0000 -73659.0925 -73659.0925 0.0000 -4569.5389 -4496.2148 329585.6008 -4569.5389 -4496.2148 PRESSURE: 662 -4651.7 -105.605 -90.9654 -105.605 -4713.93 92.4278 -90.9654 92.4278 -4412.27 GPRESSURE: 662 -4555.03 -120.748 -99.1196 -116.705 -4603.18 89.4129 -101.103 71.9676 -4309.82 ENERGY: 662 2448.7792 3624.7472 5756.7564 17.1466 -86758.2040 1244.3436 0.0000 0.0000 0.0000 -73666.4310 0.0000 -73666.4310 -73666.4310 0.0000 -4592.6338 -4489.3409 329585.6008 -4592.6338 -4489.3409 PRESSURE: 663 -4732.21 -99.2545 -92.5049 -99.2545 -4789.05 99.7889 -92.5049 99.7889 -4556.65 GPRESSURE: 663 -4524.35 -114.708 -105.694 -113.781 -4567.18 90.6387 -106.068 72.3434 -4331.75 ENERGY: 663 2524.3925 3655.8715 5753.9333 19.9782 -86842.9263 1287.3861 0.0000 0.0000 0.0000 -73601.3648 0.0000 -73601.3648 -73601.3648 0.0000 -4692.6398 -4474.4258 329585.6008 -4692.6398 -4474.4258 LINE MINIMIZER BRACKET: DX 0.000643045 0.00128609 DU -7.33843 65.0661 DUDX -31860.9 9094.97 92673.7 PRESSURE: 664 -4647.16 -106.254 -90.6789 -106.254 -4710.13 91.5431 -90.6789 91.5431 -4400.75 GPRESSURE: 664 -4558.19 -121.457 -98.2774 -117.08 -4607.13 89.2709 -100.475 71.9245 -4307.53 ENERGY: 664 2444.2692 3623.0873 5757.1552 16.9064 -86749.1320 1240.5871 0.0000 0.0000 0.0000 -73667.1267 0.0000 -73667.1267 -73667.1267 0.0000 -4586.0134 -4490.9490 329585.6008 -4586.0134 -4490.9490 LINE MINIMIZER BRACKET: DX 0.000500448 0.000142597 DU -8.03415 0.695719 DUDX -31860.9 -20.7188 9094.97 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 81827.9 TO 81.8279 PRESSURE: 665 -4226.29 -181.21 -32.6346 -181.21 -4453.28 -64.2548 -32.6346 -64.2548 -3840.51 GPRESSURE: 665 -4673.23 -154.536 6.41084 -143.838 -4867.77 -11.8248 25.8735 -11.2942 -4344.22 ENERGY: 665 3077.8614 3703.7880 5758.6259 17.2960 -86609.5673 1216.8996 0.0000 0.0000 0.0000 -72835.0965 0.0000 -72835.0965 -72835.0965 0.0000 -4173.3604 -4628.4054 329585.6008 -4173.3604 -4628.4054 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 832.03 DUDX -81827.9 -81827.9 485073 PRESSURE: 666 -4573.28 -118.293 -83.8262 -118.293 -4653.67 66.7047 -83.8262 66.7047 -4289.17 GPRESSURE: 666 -4566.7 -126.875 -84.3447 -121.766 -4630.23 72.3272 -83.2482 57.4799 -4290.47 ENERGY: 666 2421.3247 3609.0791 5756.7018 15.4263 -86729.0005 1235.5066 0.0000 0.0000 0.0000 -73690.9619 0.0000 -73690.9619 -73690.9619 0.0000 -4505.3725 -4495.8024 329585.6008 -4505.3725 -4495.8024 LINE MINIMIZER BRACKET: DX 0.000588095 0.00350791 DU -23.8353 855.865 DUDX -81827.9 633.484 485073 PRESSURE: 667 -4580.46 -117.102 -84.5442 -117.102 -4659.01 69.1622 -84.5442 69.1622 -4299.87 GPRESSURE: 667 -4565.72 -126.338 -85.7651 -121.304 -4627.7 73.9948 -84.9938 58.8965 -4291.85 ENERGY: 667 2421.8820 3610.0971 5756.7363 15.5468 -86731.0115 1235.9906 0.0000 0.0000 0.0000 -73690.7586 0.0000 -73690.7586 -73690.7586 0.0000 -4513.1105 -4495.0899 329585.6008 -4513.1105 -4495.0899 LINE MINIMIZER BRACKET: DX 5.88095e-05 0.00350791 DU -0.203369 855.865 DUDX -7598.34 633.484 485073 PRESSURE: 668 -4574 -118.172 -83.8953 -118.172 -4654.2 66.9476 -83.8953 66.9476 -4290.24 GPRESSURE: 668 -4566.61 -126.82 -84.4839 -121.718 -4629.98 72.4911 -83.4202 57.6188 -4290.61 ENERGY: 668 2421.3631 3609.1771 5756.7051 15.4381 -86729.2046 1235.5548 0.0000 0.0000 0.0000 -73690.9664 0.0000 -73690.9664 -73690.9664 0.0000 -4506.1466 -4495.7324 329585.6008 -4506.1466 -4495.7324 LINE MINIMIZER BRACKET: DX 5.29285e-05 5.88095e-06 DU -0.207856 0.00448688 DUDX -7598.34 -189.544 633.484 PRESSURE: 669 -4573.93 -118.185 -83.8886 -118.185 -4654.14 66.924 -83.8886 66.924 -4290.13 GPRESSURE: 669 -4566.62 -126.826 -84.4701 -121.723 -4630.01 72.4754 -83.4031 57.6056 -4290.59 ENERGY: 669 2421.3590 3609.1673 5756.7048 15.4369 -86729.1834 1235.5500 0.0000 0.0000 0.0000 -73690.9654 0.0000 -73690.9654 -73690.9654 0.0000 -4506.0682 -4495.7385 329585.6008 -4506.0682 -4495.7385 LINE MINIMIZER BRACKET: DX 5.29285e-05 5.88095e-07 DU -0.207856 0.000995138 DUDX -7598.34 -189.544 -107.241 PRESSURE: 670 -4574 -118.172 -83.8953 -118.172 -4654.2 66.9476 -83.8953 66.9476 -4290.24 GPRESSURE: 670 -4566.61 -126.82 -84.4839 -121.718 -4629.98 72.4911 -83.4202 57.6188 -4290.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2421.3631 3609.1771 5756.7051 15.4381 -86729.2046 1235.5548 0.0000 0.0000 0.0000 -73690.9664 0.0000 -73690.9664 -73690.9664 0.0000 -4506.1466 -4495.7324 329585.6008 -4506.1466 -4495.7324 LINE MINIMIZER REDUCING GRADIENT FROM 49323.8 TO 49.3238 PRESSURE: 671 -4517.01 -127.764 -87.8448 -127.764 -4592.32 71.3049 -87.8448 71.3049 -4255.05 GPRESSURE: 671 -4563.85 -132.634 -85.6688 -127.755 -4621.44 80.8166 -84.2179 65.7573 -4306.2 ENERGY: 671 2406.8260 3599.6627 5755.9672 14.3757 -86719.7061 1228.4298 0.0000 0.0000 0.0000 -73714.4448 0.0000 -73714.4448 -73714.4448 0.0000 -4454.7939 -4497.1643 329585.6008 -4454.7939 -4497.1643 PRESSURE: 672 -4462.53 -136.783 -91.6332 -136.783 -4533.51 75.762 -91.6332 75.762 -4222.57 GPRESSURE: 672 -4561.66 -138.126 -86.9144 -133.436 -4613.99 89.3028 -85.0756 74.1229 -4322.47 ENERGY: 672 2400.3193 3594.0335 5755.4138 13.9668 -86710.2098 1221.8516 0.0000 0.0000 0.0000 -73724.6249 0.0000 -73724.6249 -73724.6249 0.0000 -4406.2011 -4499.3720 329585.6008 -4406.2011 -4499.3720 PRESSURE: 673 -4361.32 -153.202 -99.083 -153.202 -4424.93 84.9769 -99.083 84.9769 -4165.92 GPRESSURE: 673 -4559.2 -148.234 -89.9568 -143.836 -4602.21 106.728 -87.3557 91.5229 -4357.21 ENERGY: 673 2411.3089 3594.3877 5754.9351 15.1423 -86691.2870 1210.3117 0.0000 0.0000 0.0000 -73705.2014 0.0000 -73705.2014 -73705.2014 0.0000 -4317.3877 -4506.2087 329585.6008 -4317.3877 -4506.2087 LINE MINIMIZER BRACKET: DX 0.000611201 0.0012224 DU -10.1801 19.4235 DUDX -27546.6 -5810.43 37643.5 PRESSURE: 674 -4448.4 -139.098 -92.6726 -139.098 -4518.3 76.9944 -92.6726 76.9944 -4214.36 GPRESSURE: 674 -4561.2 -139.538 -87.3116 -134.897 -4612.2 91.6216 -85.3709 76.4216 -4326.96 ENERGY: 674 2399.9371 3593.1843 5755.2987 13.9692 -86707.6906 1220.1822 0.0000 0.0000 0.0000 -73725.1191 0.0000 -73725.1191 -73725.1191 0.0000 -4393.6861 -4500.1229 329585.6008 -4393.6861 -4500.1229 LINE MINIMIZER BRACKET: DX 0.000163656 0.00105875 DU -0.494222 19.9177 DUDX -5810.43 7.73005 37643.5 LINE MINIMIZER REDUCING GRADIENT FROM 66973.2 TO 66.9732 PRESSURE: 675 -4487.05 -135.607 -90.9616 -135.607 -4553.3 77.3594 -90.9616 77.3594 -4251.24 GPRESSURE: 675 -4572.26 -136.34 -89.7517 -132.6 -4625.64 91.6198 -87.812 78.1664 -4328.07 ENERGY: 675 2403.7029 3594.4032 5754.7260 14.0405 -86728.6462 1213.3014 0.0000 0.0000 0.0000 -73748.4721 0.0000 -73748.4721 -73748.4721 0.0000 -4430.5297 -4508.6590 329585.6008 -4430.5297 -4508.6590 PRESSURE: 676 -4528 -132.261 -89.3029 -132.261 -4590.77 77.7901 -89.3029 77.7901 -4290.96 GPRESSURE: 676 -4583.48 -133.266 -92.1348 -130.425 -4639.5 91.7429 -90.1887 80.0151 -4329.72 ENERGY: 676 2413.3152 3598.5468 5754.2649 14.2977 -86749.6707 1207.0742 0.0000 0.0000 0.0000 -73762.1718 0.0000 -73762.1718 -73762.1718 0.0000 -4469.9116 -4517.5681 329585.6008 -4469.9116 -4517.5681 PRESSURE: 677 -4616.35 -125.961 -86.3629 -125.961 -4673.12 78.712 -86.3629 78.712 -4378.65 GPRESSURE: 677 -4605.97 -127.425 -96.9506 -126.354 -4668.45 92.2467 -94.9447 83.8736 -4334.4 ENERGY: 677 2450.1817 3615.5893 5753.6814 15.3552 -86791.6709 1196.5352 0.0000 0.0000 0.0000 -73760.3280 0.0000 -73760.3280 -73760.3280 0.0000 -4556.0403 -4536.2708 329585.6008 -4556.0403 -4536.2708 LINE MINIMIZER BRACKET: DX 0.000421288 0.000842575 DU -13.6996 1.84378 DUDX -43954.1 -20921.9 25209.5 PRESSURE: 678 -4566.91 -129.321 -87.944 -129.321 -4626.78 78.2284 -87.944 78.2284 -4329.28 GPRESSURE: 678 -4593.64 -130.55 -94.3407 -128.514 -4652.35 91.9625 -92.3749 81.7663 -4331.6 ENERGY: 678 2427.0806 3604.8166 5753.9446 14.6878 -86768.6706 1201.9906 0.0000 0.0000 0.0000 -73766.1504 0.0000 -73766.1504 -73766.1504 0.0000 -4507.6547 -4525.8628 329585.6008 -4507.6547 -4525.8628 LINE MINIMIZER BRACKET: DX 0.000381397 0.000461179 DU -3.97862 5.8224 DUDX -20921.9 -53.3814 25209.5 LINE MINIMIZER REDUCING GRADIENT FROM 73662.9 TO 73.6629 PRESSURE: 679 -4620.8 -130.878 -88.2593 -130.878 -4664.12 74.3924 -88.2593 74.3924 -4373.24 GPRESSURE: 679 -4608.17 -129.983 -95.0745 -126.694 -4656.78 85.3589 -93.0115 78.25 -4338.72 ENERGY: 679 2432.7832 3606.4684 5753.2711 14.3508 -86791.6533 1194.7389 0.0000 0.0000 0.0000 -73790.0408 0.0000 -73790.0408 -73790.0408 0.0000 -4552.7221 -4534.5574 329585.6008 -4552.7221 -4534.5574 PRESSURE: 680 -4677.38 -132.248 -88.5436 -132.248 -4704.48 70.4867 -88.5436 70.4867 -4420.41 GPRESSURE: 680 -4622.53 -129.273 -95.8172 -124.731 -4661.46 78.7806 -93.6399 74.76 -4346.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2445.2506 3610.7589 5752.7004 14.1304 -86814.7106 1188.3125 0.0000 0.0000 0.0000 -73803.5578 0.0000 -73803.5578 -73803.5578 0.0000 -4600.7568 -4543.3684 329585.6008 -4600.7568 -4543.3684 PRESSURE: 681 -4798.18 -134.7 -89.0432 -134.7 -4794.12 61.9697 -89.0432 61.9697 -4524.37 GPRESSURE: 681 -4650.21 -127.666 -97.3384 -120.655 -4671.45 65.1888 -94.8819 67.3324 -4361.84 ENERGY: 681 2490.5548 3627.2685 5751.8645 14.0216 -86860.8492 1177.8730 0.0000 0.0000 0.0000 -73799.2669 0.0000 -73799.2669 -73799.2669 0.0000 -4705.5579 -4561.1672 329585.6008 -4705.5579 -4561.1672 LINE MINIMIZER BRACKET: DX 0.000395603 0.000791207 DU -13.517 4.29089 DUDX -47320 -20977.6 31740.6 PRESSURE: 682 -4724.13 -133.285 -88.7231 -133.285 -4738.65 67.1788 -88.7231 67.1788 -4460.18 GPRESSURE: 682 -4633.66 -128.685 -96.3864 -123.157 -4665.31 73.4137 -94.1135 71.8449 -4352.22 ENERGY: 682 2459.9921 3616.0514 5752.3199 14.0354 -86833.0298 1183.7840 0.0000 0.0000 0.0000 -73806.8471 0.0000 -73806.8471 -73806.8471 0.0000 -4640.9860 -4550.3970 329585.6008 -4640.9860 -4550.3970 LINE MINIMIZER BRACKET: DX 0.000314339 0.000476868 DU -3.28928 7.58017 DUDX -20977.6 -40.7305 31740.6 LINE MINIMIZER REDUCING GRADIENT FROM 65690.6 TO 65.6906 PRESSURE: 683 -4703.32 -135.596 -91.4734 -135.596 -4736.42 70.8681 -91.4734 70.8681 -4439.43 GPRESSURE: 683 -4645.27 -128.722 -93.8483 -122.16 -4690.89 74.2296 -93.0322 73.3343 -4364.65 ENERGY: 683 2444.9725 3611.2452 5751.6953 13.8734 -86826.3653 1176.5303 0.0000 0.0000 0.0000 -73828.0486 0.0000 -73828.0486 -73828.0486 0.0000 -4626.3905 -4566.9359 329585.6008 -4626.3905 -4566.9359 PRESSURE: 684 -4685.03 -137.883 -94.5117 -137.883 -4736.42 74.5567 -94.5117 74.5567 -4421.53 GPRESSURE: 684 -4656.98 -128.801 -91.5018 -121.204 -4716.33 75.0999 -92.1473 74.85 -4377.43 ENERGY: 684 2435.6606 3608.6928 5751.2021 14.0196 -86819.6957 1170.0570 0.0000 0.0000 0.0000 -73840.0636 0.0000 -73840.0636 -73840.0636 0.0000 -4614.3288 -4583.5771 329585.6008 -4614.3288 -4583.5771 PRESSURE: 685 -4656.15 -142.395 -101.316 -142.395 -4743.55 81.7679 -101.316 81.7679 -4394.46 GPRESSURE: 685 -4680.82 -129.098 -87.254 -119.436 -4767.22 76.8351 -90.8445 77.7824 -4404.26 ENERGY: 685 2434.1446 3610.3800 5750.6327 15.2657 -86806.5150 1159.4045 0.0000 0.0000 0.0000 -73836.6875 0.0000 -73836.6875 -73836.6875 0.0000 -4598.0558 -4617.4327 329585.6008 -4598.0558 -4617.4327 LINE MINIMIZER BRACKET: DX 0.000392659 0.000785319 DU -12.015 3.37602 DUDX -42382.3 -19061 27631.5 PRESSURE: 686 -4672.01 -139.728 -97.1629 -139.728 -4738.22 77.5176 -97.1629 77.5176 -4409.1 GPRESSURE: 686 -4666.64 -128.897 -89.6882 -120.457 -4737.12 75.8006 -91.5361 76.049 -4388.19 ENERGY: 686 2432.2883 3608.2854 5750.9012 14.3721 -86814.3118 1165.3448 0.0000 0.0000 0.0000 -73843.1201 0.0000 -73843.1201 -73843.1201 0.0000 -4606.4449 -4597.3179 329585.6008 -4606.4449 -4597.3179 LINE MINIMIZER BRACKET: DX 0.000320398 0.00046492 DU -3.05653 6.43254 DUDX -19061 -21.7553 27631.5 LINE MINIMIZER REDUCING GRADIENT FROM 68917.9 TO 68.9179 PRESSURE: 687 -4647.59 -140.231 -98.9772 -140.231 -4707.72 78.8902 -98.9772 78.8902 -4363.12 GPRESSURE: 687 -4672.59 -130.226 -88.8419 -122.791 -4735.15 77.8021 -89.7432 77.3657 -4379.05 ENERGY: 687 2416.6760 3600.6694 5750.7538 14.5563 -86804.0727 1157.9979 0.0000 0.0000 0.0000 -73863.4193 0.0000 -73863.4193 -73863.4193 0.0000 -4572.8129 -4595.5974 329585.6008 -4572.8129 -4595.5974 PRESSURE: 688 -4625.26 -140.538 -100.975 -140.538 -4679.46 80.3139 -100.975 80.3139 -4319.99 GPRESSURE: 688 -4678.22 -131.469 -88.1387 -125.033 -4733 79.8752 -88.068 78.8071 -4370.33 ENERGY: 688 2406.2931 3595.1387 5750.6737 14.8609 -86793.8254 1151.3729 0.0000 0.0000 0.0000 -73875.4861 0.0000 -73875.4861 -73875.4861 0.0000 -4541.5699 -4593.8523 329585.6008 -4541.5699 -4593.8523 PRESSURE: 689 -4587.02 -140.481 -105.387 -140.481 -4630.48 83.377 -105.387 83.377 -4242.23 GPRESSURE: 689 -4688.67 -133.601 -87.0118 -129.144 -4729.02 84.3007 -84.9424 82.1237 -4354.19 ENERGY: 689 2401.1901 3590.3213 5750.7147 15.8422 -86773.5578 1140.2495 0.0000 0.0000 0.0000 -73875.2400 0.0000 -73875.2400 -73875.2400 0.0000 -4486.5783 -4590.6263 329585.6008 -4486.5783 -4590.6263 LINE MINIMIZER BRACKET: DX 0.00035407 0.000708141 DU -12.0669 0.246125 DUDX -45787 -22705.1 23326.3 PRESSURE: 690 -4605.41 -140.653 -103.064 -140.653 -4654.1 81.7997 -103.064 81.7997 -4280.29 GPRESSURE: 690 -4683.56 -132.609 -87.5252 -127.152 -4731 82.0218 -86.4767 80.3826 -4362.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2401.1719 3591.7269 5750.6608 15.2812 -86783.8302 1145.5436 0.0000 0.0000 0.0000 -73879.4458 0.0000 -73879.4458 -73879.4458 0.0000 -4513.2650 -4592.2443 329585.6008 -4513.2650 -4592.2443 LINE MINIMIZER BRACKET: DX 0.000348732 0.000359409 DU -3.95965 4.20578 DUDX -22705.1 -16.6559 23326.3 LINE MINIMIZER REDUCING GRADIENT FROM 55561.7 TO 55.5617 PRESSURE: 691 -4640.83 -138.23 -99.7657 -138.23 -4691.5 77.2476 -99.7657 77.2476 -4315.59 GPRESSURE: 691 -4684.06 -132.473 -89.0067 -127.107 -4737.28 76.6484 -85.2301 74.5496 -4369.95 ENERGY: 691 2405.7761 3589.8679 5750.4233 14.8605 -86798.1508 1140.6106 0.0000 0.0000 0.0000 -73896.6123 0.0000 -73896.6123 -73896.6123 0.0000 -4549.3088 -4597.0964 329585.6008 -4549.3088 -4597.0964 PRESSURE: 692 -4678.06 -135.755 -96.3839 -135.755 -4730.69 72.5552 -96.3839 72.5552 -4353.22 GPRESSURE: 692 -4684.45 -132.284 -90.3749 -127.01 -4743.47 71.173 -83.867 68.6175 -4378.07 ENERGY: 692 2414.7719 3589.7503 5750.2523 14.5065 -86812.5013 1136.2015 0.0000 0.0000 0.0000 -73907.0188 0.0000 -73907.0188 -73907.0188 0.0000 -4587.3248 -4601.9957 329585.6008 -4587.3248 -4601.9957 PRESSURE: 693 -4757.91 -130.814 -89.5624 -130.814 -4814.51 63.0138 -89.5624 63.0138 -4435.33 GPRESSURE: 693 -4684.81 -131.925 -92.9738 -126.793 -4755.69 60.1822 -80.9746 56.7264 -4395.21 ENERGY: 693 2445.9181 3594.7676 5750.1114 14.0015 -86841.2556 1128.9311 0.0000 0.0000 0.0000 -73907.5258 0.0000 -73907.5258 -73907.5258 0.0000 -4669.2495 -4611.9054 329585.6008 -4669.2495 -4611.9054 PRESSURE: 694 -4939.92 -120.296 -75.4867 -120.296 -5005.4 42.563 -75.4867 42.563 -4627.06 GPRESSURE: 694 -4684.68 -130.582 -97.336 -125.62 -4780.93 37.296 -74.3481 32.0277 -4433.35 ENERGY: 694 2560.7363 3626.0051 5750.6216 13.8291 -86899.5597 1120.4419 0.0000 0.0000 0.0000 -73827.9257 0.0000 -73827.9257 -73827.9257 0.0000 -4857.4605 -4632.9863 329585.6008 -4857.4605 -4632.9863 LINE MINIMIZER BRACKET: DX 0.000739753 0.00147951 DU -0.506976 79.6001 DUDX -19070.3 17394.2 90294.6 PRESSURE: 695 -4718.54 -133.179 -92.894 -133.179 -4773.21 67.6651 -92.894 67.6651 -4394.63 GPRESSURE: 695 -4684.64 -132.087 -91.7879 -126.889 -4749.76 65.5107 -82.4319 62.4824 -4386.75 ENERGY: 695 2428.7475 3591.4775 5750.1456 14.2104 -86827.3591 1132.1728 0.0000 0.0000 0.0000 -73910.6053 0.0000 -73910.6053 -73910.6053 0.0000 -4628.7926 -4607.0525 329585.6008 -4628.7926 -4607.0525 LINE MINIMIZER BRACKET: DX 0.000383897 0.000355856 DU -3.58646 3.07948 DUDX -19070.3 -144.664 17394.2 PRESSURE: 696 -4722.42 -132.953 -92.5543 -132.953 -4777.25 67.1968 -92.5543 67.1968 -4398.59 GPRESSURE: 696 -4684.68 -132.082 -91.9003 -126.889 -4750.35 64.9716 -82.2827 61.9022 -4387.57 ENERGY: 696 2430.2821 3591.7333 5750.1394 14.1866 -86828.7472 1131.8274 0.0000 0.0000 0.0000 -73910.5785 0.0000 -73910.5785 -73910.5785 0.0000 -4632.7554 -4607.5347 329585.6008 -4632.7554 -4607.5347 LINE MINIMIZER BRACKET: DX 0.000383897 3.55856e-05 DU -3.58646 0.0268273 DUDX -19070.3 -144.664 1609.47 PRESSURE: 697 -4718.93 -133.157 -92.8592 -133.157 -4773.61 67.6177 -92.8592 67.6177 -4395.03 GPRESSURE: 697 -4684.65 -132.088 -91.7984 -126.89 -4749.83 65.4561 -82.4164 62.4241 -4386.84 ENERGY: 697 2428.8991 3591.5023 5750.1450 14.2080 -86827.5015 1132.1381 0.0000 0.0000 0.0000 -73910.6090 0.0000 -73910.6090 -73910.6090 0.0000 -4629.1923 -4607.1049 329585.6008 -4629.1923 -4607.1049 LINE MINIMIZER BRACKET: DX 3.55856e-06 3.2027e-05 DU -0.00372206 0.0305493 DUDX -144.664 30.7066 1609.47 LINE MINIMIZER REDUCING GRADIENT FROM 46896.3 TO 46.8963 PRESSURE: 698 -4765.09 -136.062 -96.8423 -136.062 -4823.56 66.7732 -96.8423 66.7732 -4447.26 GPRESSURE: 698 -4690.23 -136.919 -102.872 -128.72 -4758.66 62.6224 -89.3474 61.4484 -4393.77 ENERGY: 698 2441.3917 3588.4767 5749.5511 12.9910 -86849.5129 1122.1860 0.0000 0.0000 0.0000 -73934.9164 0.0000 -73934.9164 -73934.9164 0.0000 -4678.6350 -4614.2221 329585.6008 -4678.6350 -4614.2221 PRESSURE: 699 -4817.04 -138.622 -100.608 -138.622 -4880.03 65.4115 -100.608 65.4115 -4506.05 GPRESSURE: 699 -4696.1 -141.601 -113.734 -130.35 -4768.1 59.4785 -96.0756 60.1096 -4401.26 ENERGY: 699 2466.5585 3590.3673 5749.3291 12.5530 -86871.7658 1113.7986 0.0000 0.0000 0.0000 -73939.1593 0.0000 -73939.1593 -73939.1593 0.0000 -4734.3735 -4621.8198 329585.6008 -4734.3735 -4621.8198 PRESSURE: 700 -4938.12 -142.42 -107.581 -142.42 -5011.6 60.7305 -107.581 60.7305 -4643.12 GPRESSURE: 700 -4708.49 -150.208 -134.923 -132.759 -4787.81 51.8056 -109.008 55.9804 -4417.76 TIMING: 700 CPU: 278.074, 0.389625/step Wall: 278.074, 0.389625/step, 0.357156 hours remaining, 2553.117188 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 2554.8627 3608.8920 5749.9360 14.1285 -86916.5156 1101.5969 0.0000 0.0000 0.0000 -73887.0993 0.0000 -73887.0993 -73887.0993 0.0000 -4864.2783 -4638.0227 329585.6008 -4864.2783 -4638.0227 LINE MINIMIZER BRACKET: DX 0.000733266 0.00146653 DU -4.24297 52.06 DUDX -19398.4 8051.97 62855 PRESSURE: 701 -4801.37 -137.902 -99.5475 -137.902 -4862.99 65.8874 -99.5475 65.8874 -4488.27 GPRESSURE: 701 -4694.41 -140.244 -110.61 -129.885 -4765.35 60.4541 -94.1532 60.5642 -4399.03 ENERGY: 701 2457.9308 3589.3102 5749.3560 12.5983 -86865.2980 1116.0794 0.0000 0.0000 0.0000 -73940.0233 0.0000 -73940.0233 -73940.0233 0.0000 -4717.5431 -4619.5948 329585.6008 -4717.5431 -4619.5948 LINE MINIMIZER BRACKET: DX 0.000519938 0.000213329 DU -5.10699 0.864018 DUDX -19398.4 71.688 8051.97 PRESSURE: 702 -4797.61 -137.707 -99.2816 -137.707 -4858.91 65.9982 -99.2816 65.9982 -4484.06 GPRESSURE: 702 -4693.98 -139.896 -109.841 -129.752 -4764.69 60.688 -93.6767 60.6715 -4398.53 ENERGY: 702 2455.9903 3589.1156 5749.3672 12.6196 -86863.7288 1116.6550 0.0000 0.0000 0.0000 -73939.9811 0.0000 -73939.9811 -73939.9811 0.0000 -4713.5269 -4619.0637 329585.6008 -4713.5269 -4619.0637 LINE MINIMIZER BRACKET: DX 5.19938e-05 0.000213329 DU -0.0422719 0.864018 DUDX -1874.06 71.688 8051.97 PRESSURE: 703 -4800.96 -137.878 -99.5185 -137.878 -4862.56 65.9003 -99.5185 65.9003 -4487.84 GPRESSURE: 703 -4694.33 -140.205 -110.531 -129.867 -4765.27 60.4792 -94.1027 60.5764 -4398.97 ENERGY: 703 2457.7339 3589.2896 5749.3571 12.6002 -86865.1247 1116.1366 0.0000 0.0000 0.0000 -73940.0074 0.0000 -73940.0074 -73940.0074 0.0000 -4717.1210 -4619.5224 329585.6008 -4717.1210 -4619.5224 LINE MINIMIZER BRACKET: DX 5.19938e-06 0.000213329 DU -0.0159679 0.864018 DUDX -122.887 71.688 8051.97 PRESSURE: 704 -4801.33 -137.899 -99.5464 -137.899 -4862.95 65.886 -99.5464 65.886 -4488.22 GPRESSURE: 704 -4694.4 -140.239 -110.603 -129.882 -4765.34 60.454 -94.15 60.5626 -4399.02 ENERGY: 704 2457.9110 3589.3081 5749.3561 12.5985 -86865.2788 1116.0851 0.0000 0.0000 0.0000 -73940.0200 0.0000 -73940.0200 -73940.0200 0.0000 -4717.4987 -4619.5853 329585.6008 -4717.4987 -4619.5853 LINE MINIMIZER BRACKET: DX 5.19938e-07 0.000213329 DU -0.00337252 0.864018 DUDX 52.2121 71.688 8051.97 PRESSURE: 705 -4801.37 -137.902 -99.5475 -137.902 -4862.99 65.8874 -99.5475 65.8874 -4488.27 GPRESSURE: 705 -4694.41 -140.244 -110.61 -129.885 -4765.35 60.4541 -94.1532 60.5642 -4399.03 ENERGY: 705 2457.9308 3589.3102 5749.3560 12.5983 -86865.2980 1116.0794 0.0000 0.0000 0.0000 -73940.0233 0.0000 -73940.0233 -73940.0233 0.0000 -4717.5431 -4619.5948 329585.6008 -4717.5431 -4619.5948 LINE MINIMIZER REDUCING GRADIENT FROM 44551.3 TO 44.5513 PRESSURE: 706 -4745.14 -136.828 -105.95 -136.828 -4827.1 69.405 -105.95 69.405 -4425.52 GPRESSURE: 706 -4710.15 -137.484 -112.584 -124.884 -4790.03 63.7547 -96.7991 63.1805 -4390.97 ENERGY: 706 2437.1501 3580.2463 5748.7920 12.6726 -86844.3794 1104.4064 0.0000 0.0000 0.0000 -73961.1120 0.0000 -73961.1120 -73961.1120 0.0000 -4665.9204 -4630.3848 329585.6008 -4665.9204 -4630.3848 PRESSURE: 707 -4694.93 -135.484 -112.663 -135.484 -4797.14 72.8908 -112.663 72.8908 -4368.41 GPRESSURE: 707 -4726.46 -134.569 -114.874 -119.756 -4815.25 67.197 -99.7702 65.9687 -4383.56 ENERGY: 707 2429.7842 3575.9395 5748.4223 12.9613 -86823.6076 1094.0229 0.0000 0.0000 0.0000 -73962.4774 0.0000 -73962.4774 -73962.4774 0.0000 -4620.1591 -4641.7539 329585.6008 -4620.1591 -4641.7539 PRESSURE: 708 -4612.76 -132.472 -126.929 -132.472 -4755.46 79.7799 -126.929 79.7799 -4271.22 GPRESSURE: 708 -4760.93 -128.786 -120.268 -109.612 -4867.79 74.5837 -106.577 72.0623 -4370.8 ENERGY: 708 2455.2710 3581.5843 5748.2686 14.1728 -86782.6661 1077.0391 0.0000 0.0000 0.0000 -73906.3304 0.0000 -73906.3304 -73906.3304 0.0000 -4546.4802 -4666.5074 329585.6008 -4546.4802 -4666.5074 LINE MINIMIZER BRACKET: DX 0.000693931 0.00138786 DU -1.36539 56.147 DUDX -16163.6 12167.3 68708.6 PRESSURE: 709 -4715.8 -136.086 -109.791 -136.086 -4809.25 71.3827 -109.791 71.3827 -4392.26 GPRESSURE: 709 -4719.36 -135.835 -113.903 -121.971 -4804.27 65.6829 -98.5045 64.7342 -4386.63 ENERGY: 709 2431.3108 3577.2102 5748.5575 12.8109 -86832.4991 1098.3354 0.0000 0.0000 0.0000 -73964.2743 0.0000 -73964.2743 -73964.2743 0.0000 -4639.0991 -4636.7521 329585.6008 -4639.0991 -4636.7521 LINE MINIMIZER BRACKET: DX 0.000395264 0.000298667 DU -3.16226 1.79687 DUDX -16163.6 -19.9832 12167.3 LINE MINIMIZER REDUCING GRADIENT FROM 47854.3 TO 47.8543 PRESSURE: 710 -4659.56 -143.455 -103.167 -143.455 -4742.33 69.6482 -103.167 69.6482 -4372.11 GPRESSURE: 710 -4716.19 -144.225 -103.684 -129.124 -4784.44 65.8117 -91.9905 62.9017 -4407.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2409.4298 3571.5855 5747.7456 13.0767 -86813.7840 1086.9260 0.0000 0.0000 0.0000 -73985.0204 0.0000 -73985.0204 -73985.0204 0.0000 -4591.3299 -4635.9133 329585.6008 -4591.3299 -4635.9133 PRESSURE: 711 -4608.92 -150.493 -96.5318 -150.493 -4682.01 68.3289 -96.5318 68.3289 -4358.23 GPRESSURE: 711 -4713.42 -152.439 -93.3768 -136.064 -4765.72 66.5036 -85.4132 61.6504 -4428.65 ENERGY: 711 2400.9629 3570.1122 5747.0713 13.5313 -86795.4297 1076.9092 0.0000 0.0000 0.0000 -73986.8427 0.0000 -73986.8427 -73986.8427 0.0000 -4549.7206 -4635.9269 329585.6008 -4549.7206 -4635.9269 PRESSURE: 712 -4523.65 -163.312 -83.2981 -163.312 -4581.28 66.7604 -83.2981 66.7604 -4348.79 GPRESSURE: 712 -4708.16 -168.034 -72.6212 -149.055 -4731.78 69.4041 -72.1213 60.7486 -4474.4 ENERGY: 712 2424.2776 3579.5686 5746.1365 15.0012 -86759.3733 1060.9375 0.0000 0.0000 0.0000 -73933.4519 0.0000 -73933.4519 -73933.4519 0.0000 -4484.5740 -4638.1142 329585.6008 -4484.5740 -4638.1142 LINE MINIMIZER BRACKET: DX 0.000633734 0.00126747 DU -1.82236 53.3909 DUDX -17787.9 12196.7 72001.4 PRESSURE: 713 -4628.83 -147.691 -99.1859 -147.691 -4705.63 68.8204 -99.1859 68.8204 -4363.18 GPRESSURE: 713 -4714.59 -149.143 -97.5277 -133.287 -4773.17 66.1637 -88.05 62.0945 -4419.9 ENERGY: 713 2402.7732 3570.2091 5747.3276 13.3247 -86802.8698 1080.7963 0.0000 0.0000 0.0000 -73988.4389 0.0000 -73988.4389 -73988.4389 0.0000 -4565.8796 -4635.8838 329585.6008 -4565.8796 -4635.8838 LINE MINIMIZER BRACKET: DX 0.000377321 0.000256413 DU -3.41847 1.59611 DUDX -17787.9 73.2721 12196.7 PRESSURE: 714 -4631.83 -147.259 -99.5796 -147.259 -4709.21 68.8932 -99.5796 68.8932 -4364 GPRESSURE: 714 -4714.76 -148.641 -98.1416 -132.859 -4774.29 66.1162 -88.4401 62.1628 -4418.62 ENERGY: 714 2403.2249 3570.2805 5747.3672 13.2969 -86803.9709 1081.3872 0.0000 0.0000 0.0000 -73988.4141 0.0000 -73988.4141 -73988.4141 0.0000 -4568.3444 -4635.8910 329585.6008 -4568.3444 -4635.8910 LINE MINIMIZER BRACKET: DX 3.77321e-05 0.000256413 DU -0.0247726 1.59611 DUDX -1711.62 73.2721 12196.7 PRESSURE: 715 -4629.12 -147.645 -99.2267 -147.645 -4705.98 68.8212 -99.2267 68.8212 -4363.26 GPRESSURE: 715 -4714.6 -149.091 -97.5906 -133.241 -4773.28 66.1521 -88.0907 62.0945 -4419.77 ENERGY: 715 2402.8163 3570.2155 5747.3315 13.3219 -86802.9784 1080.8552 0.0000 0.0000 0.0000 -73988.4380 0.0000 -73988.4380 -73988.4380 0.0000 -4566.1234 -4635.8829 329585.6008 -4566.1234 -4635.8829 LINE MINIMIZER BRACKET: DX 3.77321e-06 0.000256413 DU -0.000880143 1.59611 DUDX -105.182 73.2721 12196.7 PRESSURE: 716 -4628.87 -147.687 -99.1886 -147.687 -4705.67 68.8223 -99.1886 68.8223 -4363.19 GPRESSURE: 716 -4714.59 -149.138 -97.5331 -133.283 -4773.18 66.164 -88.0526 62.0962 -4419.88 ENERGY: 716 2402.7784 3570.2098 5747.3280 13.3244 -86802.8842 1080.8033 0.0000 0.0000 0.0000 -73988.4402 0.0000 -73988.4402 -73988.4402 0.0000 -4565.9105 -4635.8854 329585.6008 -4565.9105 -4635.8854 LINE MINIMIZER BRACKET: DX 3.32224e-06 4.50964e-07 DU -0.00226524 0.0013851 DUDX -105.182 51.9498 73.2721 PRESSURE: 717 -4628.89 -147.683 -99.1919 -147.683 -4705.7 68.8212 -99.1919 68.8212 -4363.2 GPRESSURE: 717 -4714.6 -149.133 -97.5386 -133.279 -4773.19 66.1618 -88.0562 62.095 -4419.87 ENERGY: 717 2402.7821 3570.2104 5747.3284 13.3241 -86802.8948 1080.8085 0.0000 0.0000 0.0000 -73988.4412 0.0000 -73988.4412 -73988.4412 0.0000 -4565.9331 -4635.8864 329585.6008 -4565.9331 -4635.8864 LINE MINIMIZER BRACKET: DX 2.99002e-06 3.32224e-07 DU -0.00321897 0.000953725 DUDX -105.182 36.226 51.9498 LINE MINIMIZER REDUCING GRADIENT FROM 49338.6 TO 49.3386 PRESSURE: 718 -4692.28 -139.931 -94.453 -139.931 -4767.94 60.7286 -94.453 60.7286 -4418.82 GPRESSURE: 718 -4734.76 -144.54 -98.7388 -129.159 -4797.44 62.962 -89.5867 59.2998 -4438.09 ENERGY: 718 2408.9096 3571.9816 5746.4259 13.9043 -86823.1577 1071.7234 0.0000 0.0000 0.0000 -74010.2129 0.0000 -74010.2129 -74010.2129 0.0000 -4626.3479 -4656.7629 329585.6008 -4626.3479 -4656.7629 PRESSURE: 719 -4761.58 -132.021 -89.6074 -132.021 -4836.34 52.6515 -89.6074 52.6515 -4480.17 GPRESSURE: 719 -4755.07 -139.973 -99.8198 -125.113 -4822 59.9524 -90.9737 56.6805 -4456.33 ENERGY: 719 2424.6500 3578.0218 5745.7243 14.9779 -86843.7136 1064.0841 0.0000 0.0000 0.0000 -74016.2555 0.0000 -74016.2555 -74016.2555 0.0000 -4692.6928 -4677.8024 329585.6008 -4692.6928 -4677.8024 PRESSURE: 720 -4918.12 -115.752 -79.9154 -115.752 -4991.73 36.7756 -79.9154 36.7756 -4619.82 GPRESSURE: 720 -4796.35 -130.91 -101.894 -117.256 -4872.27 54.7733 -93.5767 52.1815 -4492.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2485.1685 3602.8754 5744.9205 18.5358 -86885.6616 1053.0319 0.0000 0.0000 0.0000 -73981.1295 0.0000 -73981.1295 -73981.1295 0.0000 -4843.2257 -4720.4547 329585.6008 -4843.2257 -4720.4547 LINE MINIMIZER BRACKET: DX 0.000600535 0.00120107 DU -6.04261 35.1261 DUDX -23136.2 3034.15 55392 PRESSURE: 721 -4753.25 -132.949 -90.1592 -132.949 -4828.07 53.5983 -90.1592 53.5983 -4472.77 GPRESSURE: 721 -4752.71 -140.505 -99.6848 -125.582 -4819.11 60.3027 -90.804 56.9866 -4454.21 ENERGY: 721 2422.3330 3577.1037 5745.7953 14.8288 -86841.3099 1064.8960 0.0000 0.0000 0.0000 -74016.3531 0.0000 -74016.3531 -74016.3531 0.0000 -4684.6940 -4675.3466 329585.6008 -4684.6940 -4675.3466 LINE MINIMIZER BRACKET: DX 0.000530968 6.95666e-05 DU -6.14021 0.0976018 DUDX -23136.2 3.08065 3034.15 LINE MINIMIZER REDUCING GRADIENT FROM 34037.3 TO 34.0373 PRESSURE: 722 -4802.13 -136.023 -84.8379 -136.023 -4868.14 47.9439 -84.8379 47.9439 -4499.51 GPRESSURE: 722 -4769.6 -144.162 -97.7119 -128.005 -4829.71 53.1293 -86.2964 51.9101 -4447.65 ENERGY: 722 2433.4369 3578.4553 5744.9261 14.8691 -86861.1112 1056.3435 0.0000 0.0000 0.0000 -74033.0803 0.0000 -74033.0803 -74033.0803 0.0000 -4723.2585 -4682.3174 329585.6008 -4723.2585 -4682.3174 PRESSURE: 723 -4855.53 -138.79 -79.4654 -138.79 -4912.88 42.1079 -79.4654 42.1079 -4530.87 GPRESSURE: 723 -4786.85 -147.63 -95.6639 -130.231 -4840.65 45.9459 -81.7165 46.7362 -4441.51 ENERGY: 723 2452.9688 3583.4051 5744.1923 15.0032 -86881.2558 1048.7485 0.0000 0.0000 0.0000 -74036.9378 0.0000 -74036.9378 -74036.9378 0.0000 -4766.4259 -4689.6706 329585.6008 -4766.4259 -4689.6706 PRESSURE: 724 -4975.4 -144.001 -68.458 -144.001 -5015.79 29.8673 -68.458 29.8673 -4607.18 GPRESSURE: 724 -4821.98 -154.602 -91.2533 -134.741 -4863 31.518 -72.2287 36.0929 -4430.28 ENERGY: 724 2517.2790 3604.0795 5743.1303 15.5478 -86922.1558 1036.3680 0.0000 0.0000 0.0000 -74005.7511 0.0000 -74005.7511 -74005.7511 0.0000 -4866.1231 -4705.0860 329585.6008 -4866.1231 -4705.0860 LINE MINIMIZER BRACKET: DX 0.000683687 0.00136737 DU -3.85754 31.1867 DUDX -15046.1 3889.85 41638.3 PRESSURE: 725 -4844.3 -138.211 -80.5702 -138.211 -4903.34 43.3218 -80.5702 43.3218 -4524.13 GPRESSURE: 725 -4783.34 -146.901 -96.0923 -129.755 -4838.37 47.4207 -82.6609 47.8086 -4442.76 ENERGY: 725 2448.2998 3582.1032 5744.3310 14.9683 -86877.1312 1050.2212 0.0000 0.0000 0.0000 -74037.2076 0.0000 -74037.2076 -74037.2076 0.0000 -4757.2597 -4688.1554 329585.6008 -4757.2597 -4688.1554 LINE MINIMIZER BRACKET: DX 0.000544188 0.000139499 DU -4.12734 0.269804 DUDX -15046.1 30.1934 3889.85 LINE MINIMIZER REDUCING GRADIENT FROM 33824 TO 33.824 PRESSURE: 726 -4816.57 -140.376 -89.481 -140.376 -4874.01 46.2934 -89.481 46.2934 -4523.77 GPRESSURE: 726 -4793.36 -148.57 -98.0545 -130.493 -4846.56 50.3121 -87.2411 50.0288 -4477.7 ENERGY: 726 2432.9092 3579.1370 5743.8085 14.3238 -86864.4634 1042.6424 0.0000 0.0000 0.0000 -74051.6426 0.0000 -74051.6426 -74051.6426 0.0000 -4738.1175 -4705.8724 329585.6008 -4738.1175 -4705.8724 PRESSURE: 727 -4792.37 -142.455 -98.3051 -142.455 -4848.58 49.8411 -98.3051 49.8411 -4528.61 GPRESSURE: 727 -4803.27 -150.227 -99.9337 -131.232 -4854.96 53.7581 -91.7072 52.8154 -4514.18 ENERGY: 727 2426.6585 3580.0540 5743.4059 13.8206 -86851.9621 1035.9227 0.0000 0.0000 0.0000 -74052.1005 0.0000 -74052.1005 -74052.1005 0.0000 -4723.1868 -4724.1396 329585.6008 -4723.1868 -4724.1396 PRESSURE: 728 -4755.68 -146.413 -115.91 -146.413 -4809.53 58.3124 -115.91 58.3124 -4554.18 GPRESSURE: 728 -4823.91 -153.523 -103.65 -132.774 -4872.49 62.0097 -100.52 59.7238 -4592.14 ENERGY: 728 2441.4030 3593.7151 5742.9758 13.2927 -86827.8742 1025.0227 0.0000 0.0000 0.0000 -74011.4649 0.0000 -74011.4649 -74011.4649 0.0000 -4706.4667 -4762.8457 329585.6008 -4706.4667 -4762.8457 LINE MINIMIZER BRACKET: DX 0.000630816 0.00126163 DU -0.457938 40.6356 DUDX -11842.8 10144.6 54175.5 PRESSURE: 729 -4803.21 -141.514 -94.1709 -141.514 -4859.98 48.1003 -94.1709 48.1003 -4525.59 GPRESSURE: 729 -4798.64 -149.475 -99.0411 -130.908 -4851.03 52.0671 -89.6103 51.4346 -4496.85 ENERGY: 729 2428.4406 3579.1400 5743.5785 14.0370 -86857.7431 1038.9519 0.0000 0.0000 0.0000 -74053.5950 0.0000 -74053.5950 -74053.5950 0.0000 -4729.5924 -4715.5083 329585.6008 -4729.5924 -4715.5083 LINE MINIMIZER BRACKET: DX 0.000336471 0.000294345 DU -1.95244 1.4945 DUDX -11842.8 -116.5 10144.6 PRESSURE: 730 -4802.07 -141.588 -94.5836 -141.588 -4858.79 48.2848 -94.5836 48.2848 -4525.83 GPRESSURE: 730 -4799.09 -149.53 -99.1295 -130.92 -4851.41 52.2468 -89.8192 51.5839 -4498.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2428.1732 3579.1931 5743.5601 14.0139 -86857.1511 1038.6406 0.0000 0.0000 0.0000 -74053.5702 0.0000 -74053.5702 -74053.5702 0.0000 -4728.8960 -4716.3509 329585.6008 -4728.8960 -4716.3509 LINE MINIMIZER BRACKET: DX 0.000336471 2.94345e-05 DU -1.95244 0.0248077 DUDX -11842.8 -116.5 909.531 PRESSURE: 731 -4803.1 -141.528 -94.2096 -141.528 -4859.86 48.1185 -94.2096 48.1185 -4525.61 GPRESSURE: 731 -4798.69 -149.487 -99.0474 -130.915 -4851.07 52.0847 -89.629 51.4489 -4497.02 ENERGY: 731 2428.4130 3579.1449 5743.5767 14.0347 -86857.6853 1038.9207 0.0000 0.0000 0.0000 -74053.5954 0.0000 -74053.5954 -74053.5954 0.0000 -4729.5240 -4715.5938 329585.6008 -4729.5240 -4715.5938 LINE MINIMIZER BRACKET: DX 2.94345e-06 2.6491e-05 DU -0.000323849 0.0251316 DUDX -116.5 -13.9088 909.531 LINE MINIMIZER REDUCING GRADIENT FROM 33270.2 TO 33.2702 PRESSURE: 732 -4752.51 -143.062 -98.132 -143.062 -4814.32 42.4483 -98.132 42.4483 -4446.39 GPRESSURE: 732 -4790.29 -149.194 -97.1738 -132.114 -4849.62 49.8818 -93.4858 48.0528 -4477.21 ENERGY: 732 2409.9634 3573.0619 5743.2413 13.3003 -86838.7980 1030.8074 0.0000 0.0000 0.0000 -74068.4236 0.0000 -74068.4236 -74068.4236 0.0000 -4671.0762 -4705.7086 329585.6008 -4671.0762 -4705.7086 PRESSURE: 733 -4705.78 -144.356 -102.071 -144.356 -4772.45 36.8137 -102.071 36.8137 -4370.99 GPRESSURE: 733 -4782.14 -148.82 -95.3211 -133.225 -4848.18 47.7757 -97.3954 44.7233 -4457.82 ENERGY: 733 2398.4567 3569.6666 5743.0850 12.9208 -86820.1233 1023.5246 0.0000 0.0000 0.0000 -74072.4695 0.0000 -74072.4695 -74072.4695 0.0000 -4616.4079 -4696.0483 329585.6008 -4616.4079 -4696.0483 PRESSURE: 734 -4623.8 -146.317 -110.079 -146.317 -4700.23 25.178 -110.079 25.178 -4231.95 GPRESSURE: 734 -4766.5 -147.935 -91.7808 -135.275 -4845.89 43.3636 -105.433 37.7897 -4420.66 ENERGY: 734 2396.1841 3570.9483 5743.2750 13.2436 -86783.6144 1011.4216 0.0000 0.0000 0.0000 -74048.5419 0.0000 -74048.5419 -74048.5419 0.0000 -4518.6628 -4677.6848 329585.6008 -4518.6628 -4677.6848 LINE MINIMIZER BRACKET: DX 0.000607478 0.00121496 DU -4.04592 23.9276 DUDX -15576.3 2065.76 37204.8 PRESSURE: 735 -4711.07 -144.202 -101.604 -144.202 -4777.16 37.471 -101.604 37.471 -4379.68 GPRESSURE: 735 -4783.06 -148.856 -95.5395 -133.082 -4848.29 48.0126 -96.9305 45.1048 -4460.05 ENERGY: 735 2399.4572 3569.9282 5743.0944 12.9471 -86822.2856 1024.3436 0.0000 0.0000 0.0000 -74072.5151 0.0000 -74072.5151 -74072.5151 0.0000 -4622.6380 -4697.1356 329585.6008 -4622.6380 -4697.1356 LINE MINIMIZER BRACKET: DX 0.000535571 7.19062e-05 DU -4.09149 0.0455651 DUDX -15576.3 -19.4706 2065.76 LINE MINIMIZER REDUCING GRADIENT FROM 27893.7 TO 27.8937 PRESSURE: 736 -4771.95 -142.314 -97.7268 -142.314 -4829.17 42.9032 -97.7268 42.9032 -4424.26 GPRESSURE: 736 -4800.75 -147.612 -94.1938 -133.43 -4859.85 50.8626 -97.3406 49.1746 -4466.34 ENERGY: 736 2409.6633 3571.3584 5742.7252 12.7651 -86840.7997 1017.8180 0.0000 0.0000 0.0000 -74086.4698 0.0000 -74086.4698 -74086.4698 0.0000 -4675.1275 -4708.9789 329585.6008 -4675.1275 -4708.9789 PRESSURE: 737 -4835.86 -140.2 -93.7297 -140.2 -4884.1 48.2823 -93.7297 48.2823 -4471.72 GPRESSURE: 737 -4818.43 -146.313 -92.7128 -133.709 -4871.46 53.73 -97.6252 53.2666 -4472.9 ENERGY: 737 2424.3175 3575.1188 5742.4425 12.6319 -86859.4503 1011.8749 0.0000 0.0000 0.0000 -74093.0647 0.0000 -74093.0647 -74093.0647 0.0000 -4730.5586 -4720.9293 329585.6008 -4730.5586 -4720.9293 PRESSURE: 738 -4973.4 -135.706 -85.5399 -135.706 -5002.73 58.7604 -85.5399 58.7604 -4575.29 GPRESSURE: 738 -4854.35 -143.926 -89.5311 -134.463 -4894.94 59.4303 -97.9796 61.3919 -4486.82 ENERGY: 738 2467.0499 3589.6259 5742.1322 12.5126 -86897.3482 1001.7341 0.0000 0.0000 0.0000 -74084.2936 0.0000 -74084.2936 -74084.2936 0.0000 -4850.4746 -4745.3705 329585.6008 -4850.4746 -4745.3705 LINE MINIMIZER BRACKET: DX 0.000630289 0.00126058 DU -6.59489 8.77112 DUDX -16339.6 -4762.3 18482.2 PRESSURE: 739 -4862.77 -139.348 -92.1334 -139.348 -4907.3 50.4132 -92.1334 50.4132 -4491.89 GPRESSURE: 739 -4825.69 -145.839 -92.1343 -133.874 -4876.25 54.8646 -97.7642 54.8955 -4475.7 ENERGY: 739 2431.5471 3577.3124 5742.3521 12.5918 -86867.1220 1009.6263 0.0000 0.0000 0.0000 -74093.6924 0.0000 -74093.6924 -74093.6924 0.0000 -4753.9867 -4725.8794 329585.6008 -4753.9867 -4725.8794 LINE MINIMIZER BRACKET: DX 0.000256104 0.00100447 DU -0.627634 9.39876 DUDX -4762.3 -50.1761 18482.2 PRESSURE: 740 -4873.48 -139.013 -91.4877 -139.013 -4916.48 51.2108 -91.4877 51.2108 -4499.91 GPRESSURE: 740 -4828.55 -145.657 -91.8892 -133.943 -4878.09 55.2731 -97.7996 55.4982 -4476.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2434.5844 3578.2777 5742.3204 12.5782 -86870.1232 1008.7706 0.0000 0.0000 0.0000 -74093.5919 0.0000 -74093.5919 -74093.5919 0.0000 -4763.2921 -4727.8075 329585.6008 -4763.2921 -4727.8075 LINE MINIMIZER BRACKET: DX 0.000256104 0.000100447 DU -0.627634 0.100459 DUDX -4762.3 -50.1761 1799.18 PRESSURE: 741 -4863.83 -139.311 -92.0623 -139.311 -4908.21 50.4958 -92.0623 50.4958 -4492.69 GPRESSURE: 741 -4825.97 -145.816 -92.1033 -133.877 -4876.43 54.9074 -97.7609 54.9588 -4475.81 ENERGY: 741 2431.8457 3577.4063 5742.3488 12.5903 -86867.4184 1009.5400 0.0000 0.0000 0.0000 -74093.6872 0.0000 -74093.6872 -74093.6872 0.0000 -4754.9098 -4726.0677 329585.6008 -4754.9098 -4726.0677 LINE MINIMIZER BRACKET: DX 0.000256104 1.00447e-05 DU -0.627634 0.00512501 DUDX -4762.3 -50.1761 134.709 PRESSURE: 742 -4862.87 -139.345 -92.1264 -139.345 -4907.39 50.4179 -92.1264 50.4179 -4491.97 GPRESSURE: 742 -4825.71 -145.837 -92.1313 -133.875 -4876.27 54.8649 -97.7639 54.8982 -4475.7 ENERGY: 742 2431.5769 3577.3218 5742.3518 12.5916 -86867.1495 1009.6176 0.0000 0.0000 0.0000 -74093.6898 0.0000 -74093.6898 -74093.6898 0.0000 -4754.0764 -4725.8956 329585.6008 -4754.0764 -4725.8956 LINE MINIMIZER BRACKET: DX 0.000256104 1.00447e-06 DU -0.627634 0.00255751 DUDX -4762.3 -50.1761 -31.7009 PRESSURE: 743 -4862.77 -139.348 -92.1334 -139.348 -4907.3 50.4132 -92.1334 50.4132 -4491.89 GPRESSURE: 743 -4825.69 -145.839 -92.1343 -133.874 -4876.25 54.8646 -97.7642 54.8955 -4475.7 ENERGY: 743 2431.5471 3577.3124 5742.3521 12.5918 -86867.1220 1009.6263 0.0000 0.0000 0.0000 -74093.6924 0.0000 -74093.6924 -74093.6924 0.0000 -4753.9867 -4725.8794 329585.6008 -4753.9867 -4725.8794 LINE MINIMIZER REDUCING GRADIENT FROM 31049.7 TO 31.0497 PRESSURE: 744 -4878.99 -137.183 -98.7575 -137.183 -4941 46.4585 -98.7575 46.4585 -4535.25 GPRESSURE: 744 -4821.23 -142.796 -94.0905 -132.204 -4886.82 48.8362 -99.3853 50.4005 -4495.33 ENERGY: 744 2434.6115 3577.4861 5741.5523 12.7648 -86876.2464 1003.4545 0.0000 0.0000 0.0000 -74106.3773 0.0000 -74106.3773 -74106.3773 0.0000 -4785.0793 -4734.4612 329585.6008 -4785.0793 -4734.4612 PRESSURE: 745 -4898.68 -135.106 -105.64 -135.106 -4978.14 42.8781 -105.64 42.8781 -4581.94 GPRESSURE: 745 -4817.24 -139.976 -96.2856 -130.763 -4897.85 43.1273 -101.249 46.2234 -4515.46 ENERGY: 745 2444.2125 3580.0004 5740.8796 13.1248 -86885.5773 997.8993 0.0000 0.0000 0.0000 -74109.4608 0.0000 -74109.4608 -74109.4608 0.0000 -4819.5862 -4743.5167 329585.6008 -4819.5862 -4743.5167 PRESSURE: 746 -4948.58 -131.08 -120.194 -131.08 -5062.96 36.4804 -120.194 36.4804 -4685.66 GPRESSURE: 746 -4810.65 -134.884 -101.386 -128.411 -4921.51 32.3126 -105.741 38.4418 -4557.57 ENERGY: 746 2483.0796 3592.0752 5739.9188 14.4596 -86905.0469 988.6405 0.0000 0.0000 0.0000 -74086.8732 0.0000 -74086.8732 -74086.8732 0.0000 -4899.0661 -4763.2443 329585.6008 -4899.0661 -4763.2443 LINE MINIMIZER BRACKET: DX 0.000565793 0.00113159 DU -3.08347 22.5876 DUDX -14117.8 2875.01 37037.6 PRESSURE: 747 -4894.96 -135.461 -104.435 -135.461 -4971.48 43.5063 -104.435 43.5063 -4573.6 GPRESSURE: 747 -4817.82 -140.448 -95.8915 -130.999 -4895.91 44.1291 -100.913 46.9587 -4511.92 ENERGY: 747 2442.0872 3579.3988 5740.9865 13.0487 -86883.9194 998.8145 0.0000 0.0000 0.0000 -74109.5838 0.0000 -74109.5838 -74109.5838 0.0000 -4813.3463 -4741.8830 329585.6008 -4813.3463 -4741.8830 LINE MINIMIZER BRACKET: DX 0.000468094 9.76996e-05 DU -3.20649 0.123022 DUDX -14117.8 -63.9337 2875.01 PRESSURE: 748 -4895.33 -135.419 -104.557 -135.419 -4972.14 43.4471 -104.557 43.4471 -4574.43 GPRESSURE: 748 -4817.77 -140.394 -95.9319 -130.969 -4896.1 44.033 -100.948 46.8876 -4512.27 ENERGY: 748 2442.2909 3579.4558 5740.9756 13.0561 -86884.0854 998.7222 0.0000 0.0000 0.0000 -74109.5849 0.0000 -74109.5849 -74109.5849 0.0000 -4813.9664 -4742.0464 329585.6008 -4813.9664 -4742.0464 LINE MINIMIZER BRACKET: DX 9.76996e-06 8.79296e-05 DU -0.00114389 0.124166 DUDX -63.9337 229.728 2875.01 PRESSURE: 749 -4895.21 -135.436 -104.518 -135.436 -4971.92 43.4651 -104.518 43.4651 -4574.15 GPRESSURE: 749 -4817.79 -140.414 -95.9195 -130.981 -4896.04 44.0631 -100.938 46.9095 -4512.15 ENERGY: 749 2442.2232 3579.4368 5740.9792 13.0536 -86884.0297 998.7527 0.0000 0.0000 0.0000 -74109.5841 0.0000 -74109.5841 -74109.5841 0.0000 -4813.7600 -4741.9914 329585.6008 -4813.7600 -4741.9914 LINE MINIMIZER BRACKET: DX 3.23582e-06 8.79296e-05 DU -0.000826171 0.124166 DUDX 132.471 229.728 2875.01 PRESSURE: 750 -4895.33 -135.419 -104.557 -135.419 -4972.14 43.4471 -104.557 43.4471 -4574.43 GPRESSURE: 750 -4817.77 -140.394 -95.9319 -130.969 -4896.1 44.033 -100.948 46.8876 -4512.27 TIMING: 750 CPU: 297.555, 0.389622/step Wall: 297.555, 0.389622/step, 0.351742 hours remaining, 2553.117188 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 2442.2909 3579.4558 5740.9756 13.0561 -86884.0854 998.7222 0.0000 0.0000 0.0000 -74109.5849 0.0000 -74109.5849 -74109.5849 0.0000 -4813.9664 -4742.0464 329585.6008 -4813.9664 -4742.0464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER REDUCING GRADIENT FROM 30138.8 TO 30.1388 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 0.023 seconds, 2553.117 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, 2553.117 MB of memory in use PRESSURE: 751 -4873.3 -147.596 -109.438 -147.596 -4947.87 46.8552 -109.438 46.8552 -4528.49 GPRESSURE: 751 -4834.58 -149.644 -97.2798 -139.116 -4907.68 48.1589 -102.188 50.9165 -4503.97 ENERGY: 751 2428.9633 3574.1887 5739.8740 13.3530 -86870.7029 992.7740 0.0000 0.0000 0.0000 -74121.5499 0.0000 -74121.5499 -74121.5499 0.0000 -4783.2204 -4748.7416 329585.6008 -4783.2204 -4748.7416 PRESSURE: 752 -4854.93 -159.671 -114.148 -159.671 -4926.99 50.4165 -114.148 50.4165 -4485.53 GPRESSURE: 752 -4852.14 -158.867 -98.4475 -147.232 -4919.79 52.4123 -103.26 55.0772 -4496.01 ENERGY: 752 2422.3289 3571.0933 5738.8754 13.8000 -86857.5332 987.4350 0.0000 0.0000 0.0000 -74124.0005 0.0000 -74124.0005 -74124.0005 0.0000 -4755.8174 -4755.9794 329585.6008 -4755.8174 -4755.9794 PRESSURE: 753 -4829.05 -184.026 -123.476 -184.026 -4895.06 58.1251 -123.476 58.1251 -4408.87 GPRESSURE: 753 -4889.4 -177.752 -100.671 -163.885 -4945.32 61.4435 -105.329 63.9214 -4481.37 ENERGY: 753 2429.0417 3571.4198 5737.1896 15.1234 -86831.8040 978.5877 0.0000 0.0000 0.0000 -74100.4417 0.0000 -74100.4417 -74100.4417 0.0000 -4710.9955 -4772.0303 329585.6008 -4710.9955 -4772.0303 LINE MINIMIZER BRACKET: DX 0.000555304 0.00111061 DU -2.45064 23.5588 DUDX -12974 4136.73 38214.2 PRESSURE: 754 -4859.06 -156.76 -113.008 -156.76 -4931.77 49.5187 -113.008 49.5187 -4495.71 GPRESSURE: 754 -4847.84 -156.638 -98.1645 -145.27 -4916.85 51.3506 -103.001 54.0363 -4497.97 ENERGY: 754 2423.3216 3571.6429 5739.1075 13.6784 -86860.7358 988.6707 0.0000 0.0000 0.0000 -74124.3147 0.0000 -74124.3147 -74124.3147 0.0000 -4762.1828 -4754.2211 329585.6008 -4762.1828 -4754.2211 LINE MINIMIZER BRACKET: DX 0.000420966 0.000134338 DU -2.76483 0.314193 DUDX -12974 1.95401 4136.73 LINE MINIMIZER REDUCING GRADIENT FROM 30124.4 TO 30.1244 PRESSURE: 755 -4819.56 -152.599 -108.702 -152.599 -4899.1 48.7761 -108.702 48.7761 -4480.37 GPRESSURE: 755 -4842.27 -151.53 -99.7659 -136.07 -4919.14 52.1631 -104.246 53.9252 -4506.48 ENERGY: 755 2410.7339 3567.0117 5738.1754 13.8347 -86849.8062 983.0420 0.0000 0.0000 0.0000 -74137.0085 0.0000 -74137.0085 -74137.0085 0.0000 -4733.0102 -4755.9632 329585.6008 -4733.0102 -4755.9632 PRESSURE: 756 -4783.24 -148.455 -104.555 -148.455 -4869.36 48.2146 -104.555 48.2146 -4467.98 GPRESSURE: 756 -4837 -146.573 -101.443 -126.986 -4921.58 53.1222 -105.586 53.9504 -4515.34 ENERGY: 756 2402.4950 3564.3336 5737.3459 14.0843 -86839.1354 977.9586 0.0000 0.0000 0.0000 -74142.9180 0.0000 -74142.9180 -74142.9180 0.0000 -4706.8594 -4757.9730 329585.6008 -4706.8594 -4757.9730 PRESSURE: 757 -4719.87 -140.392 -96.4262 -140.392 -4819.1 47.4742 -96.4262 47.4742 -4451.8 GPRESSURE: 757 -4827.09 -137.293 -104.713 -109.359 -4927.38 55.3097 -108.215 54.2137 -4533.8 ENERGY: 757 2399.0751 3564.8247 5735.9877 14.8701 -86818.5561 969.4416 0.0000 0.0000 0.0000 -74134.3569 0.0000 -74134.3569 -74134.3569 0.0000 -4663.5887 -4762.7566 329585.6008 -4663.5887 -4762.7566 LINE MINIMIZER BRACKET: DX 0.000537175 0.00107435 DU -5.90952 8.56109 DUDX -17408.1 -4691.06 20768.5 PRESSURE: 758 -4770.5 -146.936 -103.02 -146.936 -4859.05 48.014 -103.02 48.014 -4464.08 GPRESSURE: 758 -4835.05 -144.788 -102.046 -123.665 -4922.49 53.4753 -106.064 53.9549 -4518.64 ENERGY: 758 2400.5467 3563.8366 5737.0643 14.2008 -86835.1965 976.2140 0.0000 0.0000 0.0000 -74143.3341 0.0000 -74143.3341 -74143.3341 0.0000 -4697.8760 -4758.7258 329585.6008 -4697.8760 -4758.7258 LINE MINIMIZER BRACKET: DX 0.000199051 0.0008753 DU -0.416073 8.97716 DUDX -4691.06 22.5706 20768.5 LINE MINIMIZER REDUCING GRADIENT FROM 29387.9 TO 29.3879 PRESSURE: 759 -4827.47 -152.202 -97.2834 -152.202 -4901.37 48.6847 -97.2834 48.6847 -4523.56 GPRESSURE: 759 -4857.16 -152.605 -101.363 -132.428 -4929.42 54.8087 -104.362 54.2429 -4537.75 ENERGY: 759 2411.4643 3565.4921 5736.5565 14.1164 -86855.2018 972.3265 0.0000 0.0000 0.0000 -74155.2460 0.0000 -74155.2460 -74155.2460 0.0000 -4750.7957 -4774.7785 329585.6008 -4750.7957 -4774.7785 PRESSURE: 760 -4887.43 -157.234 -91.6334 -157.234 -4946.25 49.5182 -91.6334 49.5182 -4585.82 GPRESSURE: 760 -4879.78 -160.312 -100.75 -141.08 -4936.4 56.324 -102.732 54.7191 -4557.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2427.6913 3568.6378 5736.1189 14.1131 -86875.3347 968.9294 0.0000 0.0000 0.0000 -74159.8442 0.0000 -74159.8442 -74159.8442 0.0000 -4806.4988 -4791.1216 329585.6008 -4806.4988 -4791.1216 PRESSURE: 761 -5016.67 -166.495 -80.4946 -166.495 -5043.9 51.244 -80.4946 51.244 -4718.79 GPRESSURE: 761 -4926.87 -175.337 -99.6419 -157.985 -4950.76 59.4895 -99.5532 55.7769 -4597.04 ENERGY: 761 2476.1388 3579.3946 5735.4423 14.3495 -86916.1720 963.6308 0.0000 0.0000 0.0000 -74147.2160 0.0000 -74147.2160 -74147.2160 0.0000 -4926.4556 -4824.8900 329585.6008 -4926.4556 -4824.8900 LINE MINIMIZER BRACKET: DX 0.000525239 0.00105048 DU -4.59817 12.6282 DUDX -15630 -1843.25 25840.6 PRESSURE: 762 -4899.78 -158.222 -90.5213 -158.222 -4955.46 49.6827 -90.5213 49.6827 -4598.52 GPRESSURE: 762 -4884.36 -161.854 -100.641 -142.809 -4937.74 56.6256 -102.422 54.8162 -4561.01 ENERGY: 762 2431.5752 3569.4457 5736.0395 14.1221 -86879.3310 968.3093 0.0000 0.0000 0.0000 -74159.8391 0.0000 -74159.8391 -74159.8391 0.0000 -4817.9195 -4794.3718 329585.6008 -4817.9195 -4794.3718 LINE MINIMIZER BRACKET: DX 0.000525239 0.000105048 DU -4.59817 0.00506563 DUDX -15630 -1843.25 917.894 PRESSURE: 763 -4893.42 -157.724 -91.0981 -157.724 -4950.73 49.5826 -91.0981 49.5826 -4591.99 GPRESSURE: 763 -4882.01 -161.071 -100.702 -141.932 -4937.06 56.4557 -102.589 54.7507 -4559.04 ENERGY: 763 2429.5572 3569.0240 5736.0799 14.1171 -86877.2781 968.6248 0.0000 0.0000 0.0000 -74159.8751 0.0000 -74159.8751 -74159.8751 0.0000 -4812.0458 -4792.7005 329585.6008 -4812.0458 -4792.7005 LINE MINIMIZER BRACKET: DX 5.11849e-05 5.3863e-05 DU -0.0309366 0.0360023 DUDX -1843.25 -498.018 917.894 PRESSURE: 764 -4894.77 -157.834 -90.9741 -157.834 -4951.73 49.5991 -90.9741 49.5991 -4593.36 GPRESSURE: 764 -4882.5 -161.241 -100.688 -142.123 -4937.2 56.4869 -102.552 54.76 -4559.44 ENERGY: 764 2429.9833 3569.1127 5736.0712 14.1181 -86877.7062 968.5570 0.0000 0.0000 0.0000 -74159.8639 0.0000 -74159.8639 -74159.8639 0.0000 -4813.2855 -4793.0456 329585.6008 -4813.2855 -4793.0456 LINE MINIMIZER BRACKET: DX 5.11849e-05 1.14987e-05 DU -0.0309366 0.0112686 DUDX -1843.25 -498.018 -195.826 PRESSURE: 765 -4893.42 -157.724 -91.0981 -157.724 -4950.73 49.5826 -91.0981 49.5826 -4591.99 GPRESSURE: 765 -4882.01 -161.071 -100.702 -141.932 -4937.06 56.4557 -102.589 54.7507 -4559.04 ENERGY: 765 2429.5572 3569.0240 5736.0799 14.1171 -86877.2781 968.6248 0.0000 0.0000 0.0000 -74159.8751 0.0000 -74159.8751 -74159.8751 0.0000 -4812.0458 -4792.7005 329585.6008 -4812.0458 -4792.7005 LINE MINIMIZER REDUCING GRADIENT FROM 30826.1 TO 30.8261 PRESSURE: 766 -4921.59 -147.429 -96.3772 -147.429 -4992.21 54.1817 -96.3772 54.1817 -4617.03 GPRESSURE: 766 -4881.24 -153.583 -103.624 -136.038 -4947.74 59.2795 -106.031 57.3148 -4560.57 ENERGY: 766 2438.2312 3569.6956 5735.8017 14.0050 -86894.4046 964.9405 0.0000 0.0000 0.0000 -74171.7306 0.0000 -74171.7306 -74171.7306 0.0000 -4843.6088 -4796.5158 329585.6008 -4843.6088 -4796.5158 PRESSURE: 767 -4952.76 -137.086 -101.773 -137.086 -5036.47 58.9592 -101.773 58.9592 -4645.3 GPRESSURE: 767 -4880.89 -146.181 -106.672 -130.237 -4958.67 62.2641 -109.586 60.0503 -4562.88 ENERGY: 767 2451.5462 3572.2415 5735.6137 14.0546 -86911.8657 961.7447 0.0000 0.0000 0.0000 -74176.6651 0.0000 -74176.6651 -74176.6651 0.0000 -4878.1769 -4800.8120 329585.6008 -4878.1769 -4800.8120 PRESSURE: 768 -5023.5 -116.328 -112.888 -116.328 -5132.72 68.8665 -112.888 68.8665 -4711 GPRESSURE: 768 -4880.79 -131.699 -113.073 -118.969 -4980.65 68.4951 -117.035 65.8752 -4569.34 ENERGY: 768 2492.1416 3582.9383 5735.4986 14.6085 -86947.3067 956.8452 0.0000 0.0000 0.0000 -74165.2745 0.0000 -74165.2745 -74165.2745 0.0000 -4955.7394 -4810.2605 329585.6008 -4955.7394 -4810.2605 LINE MINIMIZER BRACKET: DX 0.000500344 0.00100069 DU -4.93447 11.3906 DUDX -16780 -2733.2 25387.4 PRESSURE: 769 -4959.29 -135.004 -102.871 -135.004 -5045.65 59.922 -102.871 59.922 -4651.26 GPRESSURE: 769 -4880.8 -144.702 -107.3 -129.082 -4960.88 62.8639 -110.316 60.6056 -4563.35 ENERGY: 769 2454.7670 3572.9752 5735.5866 14.0833 -86915.3549 961.1647 0.0000 0.0000 0.0000 -74176.7782 0.0000 -74176.7782 -74176.7782 0.0000 -4885.4003 -4801.6786 329585.6008 -4885.4003 -4801.6786 LINE MINIMIZER BRACKET: DX 0.000100069 0.000900619 DU -0.113109 11.5037 DUDX -2733.2 77.0631 25387.4 PRESSURE: 770 -4958.62 -135.203 -102.766 -135.203 -5044.74 59.8204 -102.766 59.8204 -4650.67 GPRESSURE: 770 -4880.8 -144.84 -107.241 -129.188 -4960.67 62.7988 -110.246 60.545 -4563.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2454.4365 3572.8984 5735.5892 14.0801 -86915.0088 961.2218 0.0000 0.0000 0.0000 -74176.7827 0.0000 -74176.7827 -74176.7827 0.0000 -4884.6765 -4801.5949 329585.6008 -4884.6765 -4801.5949 LINE MINIMIZER BRACKET: DX 9.00619e-05 1.00069e-05 DU -0.117629 0.00451962 DUDX -2733.2 -204.045 77.0631 PRESSURE: 771 -4958.72 -135.17 -102.783 -135.17 -5044.88 59.8376 -102.783 59.8376 -4650.76 GPRESSURE: 771 -4880.8 -144.816 -107.251 -129.17 -4960.7 62.8102 -110.258 60.5557 -4563.32 ENERGY: 771 2454.4878 3572.9103 5735.5888 14.0806 -86915.0608 961.2129 0.0000 0.0000 0.0000 -74176.7803 0.0000 -74176.7803 -74176.7803 0.0000 -4884.7869 -4801.6059 329585.6008 -4884.7869 -4801.6059 LINE MINIMIZER BRACKET: DX 9.00619e-05 1.55701e-06 DU -0.117629 0.00235145 DUDX -2733.2 -204.045 -160.313 PRESSURE: 772 -4958.62 -135.203 -102.766 -135.203 -5044.74 59.8204 -102.766 59.8204 -4650.67 GPRESSURE: 772 -4880.8 -144.84 -107.241 -129.188 -4960.67 62.7988 -110.246 60.545 -4563.32 ENERGY: 772 2454.4365 3572.8984 5735.5892 14.0801 -86915.0088 961.2218 0.0000 0.0000 0.0000 -74176.7827 0.0000 -74176.7827 -74176.7827 0.0000 -4884.6765 -4801.5949 329585.6008 -4884.6765 -4801.5949 LINE MINIMIZER REDUCING GRADIENT FROM 29409.6 TO 29.4096 PRESSURE: 773 -4924.76 -139.999 -104.857 -139.999 -5001.78 60.9608 -104.857 60.9608 -4622.82 GPRESSURE: 773 -4880.01 -149.492 -107.115 -132.144 -4954.39 61.6559 -110.242 61.3927 -4569.67 ENERGY: 773 2438.3971 3569.6315 5735.4356 13.9508 -86904.1848 958.2533 0.0000 0.0000 0.0000 -74188.5166 0.0000 -74188.5166 -74188.5166 0.0000 -4849.7845 -4801.3536 329585.6008 -4849.7845 -4801.3536 PRESSURE: 774 -4893.27 -144.542 -106.97 -144.542 -4961.3 62.2401 -106.97 62.2401 -4597.54 GPRESSURE: 774 -4879.17 -153.997 -106.995 -134.945 -4948.15 60.6807 -110.243 62.3937 -4576.25 ENERGY: 774 2426.1455 3568.0038 5735.3441 13.8707 -86893.4695 955.7149 0.0000 0.0000 0.0000 -74194.3905 0.0000 -74194.3905 -74194.3905 0.0000 -4817.3698 -4801.1895 329585.6008 -4817.3698 -4801.1895 PRESSURE: 775 -4838.17 -153.33 -110.93 -153.33 -4888.09 64.8883 -110.93 64.8883 -4555.35 GPRESSURE: 775 -4878.12 -163.032 -106.405 -140.564 -4936.12 58.8479 -109.92 64.5025 -4590.79 ENERGY: 775 2412.9803 3569.6760 5735.3481 13.8639 -86872.8711 951.9577 0.0000 0.0000 0.0000 -74189.0451 0.0000 -74189.0451 -74189.0451 0.0000 -4760.5373 -4801.6750 329585.6008 -4760.5373 -4801.6750 LINE MINIMIZER BRACKET: DX 0.000495272 0.000990544 DU -5.87395 5.34542 DUDX -17808.6 -6202.35 17048.1 PRESSURE: 776 -4877.6 -146.969 -108.024 -146.969 -4940.72 62.9246 -108.024 62.9246 -4585.23 GPRESSURE: 776 -4878.89 -156.446 -106.84 -136.481 -4944.87 60.1641 -110.16 62.9274 -4580.02 ENERGY: 776 2421.1460 3567.8069 5735.3207 13.8486 -86887.8956 954.5365 0.0000 0.0000 0.0000 -74195.2370 0.0000 -74195.2370 -74195.2370 0.0000 -4801.1808 -4801.2627 329585.6008 -4801.1808 -4801.2627 LINE MINIMIZER BRACKET: DX 0.000264842 0.000725702 DU -0.846472 6.19189 DUDX -6202.35 8.00239 17048.1 LINE MINIMIZER REDUCING GRADIENT FROM 31118.6 TO 31.1186 PRESSURE: 777 -4859.41 -144.84 -110.75 -144.84 -4918.09 60.3461 -110.75 60.3461 -4541.37 GPRESSURE: 777 -4883.46 -154.202 -110.61 -134.395 -4949.99 57.5581 -112.963 59.6429 -4563.58 ENERGY: 777 2410.0623 3566.6642 5734.9305 13.6080 -86883.5294 951.4610 0.0000 0.0000 0.0000 -74206.8033 0.0000 -74206.8033 -74206.8033 0.0000 -4772.9581 -4799.0086 329585.6008 -4772.9581 -4799.0086 PRESSURE: 778 -4843.89 -142.56 -113.514 -142.56 -4898.17 57.7113 -113.514 57.7113 -4500.45 GPRESSURE: 778 -4888.39 -151.914 -114.455 -132.27 -4955.39 54.9482 -115.865 56.3438 -4547.7 ENERGY: 778 2403.0723 3566.8866 5734.5962 13.4365 -86879.4830 948.8165 0.0000 0.0000 0.0000 -74212.6749 0.0000 -74212.6749 -74212.6749 0.0000 -4747.5004 -4797.1591 329585.6008 -4747.5004 -4797.1591 PRESSURE: 779 -4820.61 -137.446 -119.176 -137.446 -4866.02 52.5561 -119.176 52.5561 -4426.53 GPRESSURE: 779 -4899.1 -147.104 -122.386 -127.787 -4966.7 49.9973 -121.949 49.9504 -4516.77 ENERGY: 779 2401.3701 3571.4161 5734.0938 13.3002 -86871.9611 944.8559 0.0000 0.0000 0.0000 -74206.9250 0.0000 -74206.9250 -74206.9250 0.0000 -4704.3858 -4794.1899 329585.6008 -4704.3858 -4794.1899 LINE MINIMIZER BRACKET: DX 0.000466216 0.000932433 DU -5.87161 5.74997 DUDX -18698.4 -6272.99 18619.6 PRESSURE: 780 -4837.12 -141.333 -114.946 -141.333 -4889.08 56.3898 -114.946 56.3898 -4480.76 GPRESSURE: 780 -4891.06 -150.722 -116.447 -131.156 -4958.16 53.6612 -117.386 54.698 -4539.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2401.0996 3567.5157 5734.4487 13.3762 -86877.5153 947.6491 0.0000 0.0000 0.0000 -74213.4261 0.0000 -74213.4261 -74213.4261 0.0000 -4735.6513 -4796.3221 329585.6008 -4735.6513 -4796.3221 LINE MINIMIZER BRACKET: DX 0.000235101 0.000697331 DU -0.751156 6.50112 DUDX -6272.99 -3.11896 18619.6 LINE MINIMIZER REDUCING GRADIENT FROM 32355.8 TO 32.3558 PRESSURE: 781 -4874.54 -140.808 -116.222 -140.808 -4924.28 55.9938 -116.222 55.9938 -4513.47 GPRESSURE: 781 -4895.11 -150.807 -117.163 -131.794 -4963.96 53.9116 -116.957 54.6155 -4544.36 ENERGY: 781 2409.0046 3571.1440 5733.9307 13.3901 -86898.9516 946.4103 0.0000 0.0000 0.0000 -74225.0718 0.0000 -74225.0718 -74225.0718 0.0000 -4770.7645 -4801.1470 329585.6008 -4770.7645 -4801.1470 PRESSURE: 782 -4914.72 -140.076 -117.629 -140.076 -4961.94 55.7351 -117.629 55.7351 -4548.8 GPRESSURE: 782 -4899.55 -150.782 -118.06 -132.324 -4969.8 54.2871 -116.713 54.6612 -4549.24 ENERGY: 782 2420.8921 3576.1030 5733.4869 13.5526 -86920.5645 945.6096 0.0000 0.0000 0.0000 -74230.9205 0.0000 -74230.9205 -74230.9205 0.0000 -4808.4872 -4806.1956 329585.6008 -4808.4872 -4806.1956 PRESSURE: 783 -5003.78 -138.416 -120.8 -138.416 -5045.05 55.5722 -120.8 55.5722 -4627.5 GPRESSURE: 783 -4909.95 -150.822 -120.346 -133.521 -4982.01 55.3471 -116.704 55.0572 -4559.92 ENERGY: 783 2456.6294 3590.0237 5732.8276 14.3409 -86964.6603 945.3735 0.0000 0.0000 0.0000 -74225.4651 0.0000 -74225.4651 -74225.4651 0.0000 -4892.1095 -4817.2949 329585.6008 -4892.1095 -4817.2949 LINE MINIMIZER BRACKET: DX 0.000447759 0.000895517 DU -5.84862 5.45539 DUDX -19575.3 -6746.05 19090 PRESSURE: 784 -4937.04 -139.699 -118.399 -139.699 -4982.77 55.6685 -118.399 55.6685 -4568.47 GPRESSURE: 784 -4902.13 -150.815 -118.581 -132.654 -4972.94 54.545 -116.629 54.7476 -4551.97 ENERGY: 784 2428.7359 3579.2430 5733.2838 13.6990 -86932.0591 945.3686 0.0000 0.0000 0.0000 -74231.7288 0.0000 -74231.7288 -74231.7288 0.0000 -4829.4294 -4809.0105 329585.6008 -4829.4294 -4809.0105 LINE MINIMIZER BRACKET: DX 0.000235287 0.00066023 DU -0.808326 6.26371 DUDX -6746.05 17.3631 19090 LINE MINIMIZER REDUCING GRADIENT FROM 31729 TO 31.729 PRESSURE: 785 -4964.39 -139.428 -122.677 -139.428 -5006.93 56.2915 -122.677 56.2915 -4591.1 GPRESSURE: 785 -4906.84 -150.221 -121.534 -132.877 -4973.97 54.5023 -119.955 56.6539 -4556.24 ENERGY: 785 2433.9981 3580.9545 5732.6758 13.6334 -86949.0564 944.5255 0.0000 0.0000 0.0000 -74243.2690 0.0000 -74243.2690 -74243.2690 0.0000 -4854.1396 -4812.3502 329585.6008 -4854.1396 -4812.3502 PRESSURE: 786 -4994.27 -139.11 -126.9 -139.11 -5033.62 56.8842 -126.9 56.8842 -4616.14 GPRESSURE: 786 -4911.87 -149.667 -124.429 -133.138 -4975.17 54.4462 -123.218 58.5378 -4560.68 ENERGY: 786 2442.5724 3584.0764 5732.1129 13.6168 -86966.2584 944.0888 0.0000 0.0000 0.0000 -74249.7910 0.0000 -74249.7910 -74249.7910 0.0000 -4881.3418 -4815.9089 329585.6008 -4881.3418 -4815.9089 PRESSURE: 787 -5061.49 -138.387 -135.21 -138.387 -5094.87 58.3271 -135.21 58.3271 -4673.38 GPRESSURE: 787 -4922.75 -148.751 -130.02 -133.862 -4978.43 54.6471 -129.574 62.5564 -4569.98 ENERGY: 787 2469.6626 3594.5461 5731.1237 13.7313 -87001.3362 944.4823 0.0000 0.0000 0.0000 -74247.7903 0.0000 -74247.7903 -74247.7903 0.0000 -4943.2461 -4823.7171 329585.6008 -4943.2461 -4823.7171 LINE MINIMIZER BRACKET: DX 0.000442198 0.000884396 DU -6.52195 2.00073 DUDX -20437.1 -9124.69 13594.5 PRESSURE: 788 -5019.96 -138.843 -130.304 -138.843 -5056.86 57.5029 -130.304 57.5029 -4637.95 GPRESSURE: 788 -4916.05 -149.278 -126.751 -133.409 -4976.3 54.5556 -125.845 60.1875 -4564.36 ENERGY: 788 2451.8342 3587.5952 5731.6946 13.6390 -86980.1810 944.0400 0.0000 0.0000 0.0000 -74251.3780 0.0000 -74251.3780 -74251.3780 0.0000 -4904.9196 -4818.9037 329585.6008 -4904.9196 -4818.9037 LINE MINIMIZER BRACKET: DX 0.000354346 0.00053005 DU -1.58703 3.58776 DUDX -9124.69 -38.9332 13594.5 PRESSURE: 789 -5023.97 -138.795 -130.808 -138.795 -5060.49 57.5888 -130.808 57.5888 -4641.34 GPRESSURE: 789 -4916.73 -149.217 -127.094 -133.448 -4976.49 54.567 -126.235 60.4288 -4564.92 ENERGY: 789 2453.4026 3588.1993 5731.6346 13.6450 -86982.2905 944.0562 0.0000 0.0000 0.0000 -74251.3528 0.0000 -74251.3528 -74251.3528 0.0000 -4908.6014 -4819.3813 329585.6008 -4908.6014 -4819.3813 LINE MINIMIZER BRACKET: DX 0.000354346 5.3005e-05 DU -1.58703 0.0251851 DUDX -9124.69 -38.9332 1321.48 PRESSURE: 790 -5020.38 -138.837 -130.354 -138.837 -5057.23 57.5122 -130.354 57.5122 -4638.29 GPRESSURE: 790 -4916.14 -149.269 -126.786 -133.411 -4976.32 54.5577 -125.884 60.2127 -4564.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2451.9889 3587.6547 5731.6886 13.6396 -86980.4017 944.0413 0.0000 0.0000 0.0000 -74251.3886 0.0000 -74251.3886 -74251.3886 0.0000 -4905.2978 -4818.9631 329585.6008 -4905.2978 -4818.9631 LINE MINIMIZER BRACKET: DX 5.3005e-06 4.77045e-05 DU -0.0105895 0.0357746 DUDX -38.9332 97.085 1321.48 PRESSURE: 791 -5020.34 -138.838 -130.349 -138.838 -5057.19 57.5117 -130.349 57.5117 -4638.25 GPRESSURE: 791 -4916.13 -149.27 -126.783 -133.411 -4976.32 54.558 -125.881 60.2106 -4564.42 ENERGY: 791 2451.9734 3587.6487 5731.6892 13.6395 -86980.3805 944.0412 0.0000 0.0000 0.0000 -74251.3885 0.0000 -74251.3885 -74251.3885 0.0000 -4905.2610 -4818.9582 329585.6008 -4905.2610 -4818.9582 LINE MINIMIZER BRACKET: DX 5.3005e-07 4.77045e-05 DU -0.000106699 0.0357746 DUDX 83.4797 97.085 1321.48 PRESSURE: 792 -5020.38 -138.837 -130.354 -138.837 -5057.23 57.5122 -130.354 57.5122 -4638.29 GPRESSURE: 792 -4916.14 -149.269 -126.786 -133.411 -4976.32 54.5577 -125.884 60.2127 -4564.42 ENERGY: 792 2451.9889 3587.6547 5731.6886 13.6396 -86980.4017 944.0413 0.0000 0.0000 0.0000 -74251.3886 0.0000 -74251.3886 -74251.3886 0.0000 -4905.2978 -4818.9631 329585.6008 -4905.2978 -4818.9631 LINE MINIMIZER REDUCING GRADIENT FROM 35726 TO 35.726 PRESSURE: 793 -4981.16 -143.852 -131.834 -143.852 -5026.1 58.5419 -131.834 58.5419 -4594.9 GPRESSURE: 793 -4911.31 -152.318 -127.798 -139.012 -4975.54 56.2574 -127.786 61.2626 -4550.74 ENERGY: 793 2440.5089 3583.8717 5731.1097 13.2760 -86975.6703 943.7085 0.0000 0.0000 0.0000 -74263.1956 0.0000 -74263.1956 -74263.1956 0.0000 -4867.3856 -4812.5292 329585.6008 -4867.3856 -4812.5292 PRESSURE: 794 -4944.75 -148.902 -133.148 -148.902 -4997.75 59.6063 -133.148 59.6063 -4554.04 GPRESSURE: 794 -4906.79 -155.537 -128.644 -144.805 -4975.05 58.0038 -129.545 62.3706 -4537.19 ENERGY: 794 2432.9393 3581.4210 5730.5894 12.9797 -86971.1759 943.8281 0.0000 0.0000 0.0000 -74269.4184 0.0000 -74269.4184 -74269.4184 0.0000 -4832.1817 -4806.3413 329585.6008 -4832.1817 -4806.3413 PRESSURE: 795 -4880.08 -159.336 -135.792 -159.336 -4949.67 61.8523 -135.792 61.8523 -4479.63 GPRESSURE: 795 -4898.37 -162.743 -130.336 -157.165 -4975.23 61.6695 -133.11 64.7302 -4510.21 ENERGY: 795 2429.5306 3580.5209 5729.7079 12.5815 -86962.8618 945.4935 0.0000 0.0000 0.0000 -74265.0274 0.0000 -74265.0274 -74265.0274 0.0000 -4769.7940 -4794.6004 329585.6008 -4769.7940 -4794.6004 LINE MINIMIZER BRACKET: DX 0.000407579 0.000815158 DU -6.22276 4.39098 DUDX -22069.4 -8394.34 19059.2 PRESSURE: 796 -4923.88 -152.066 -133.976 -152.066 -4981.91 60.2597 -133.976 60.2597 -4530.32 GPRESSURE: 796 -4904.1 -157.658 -129.184 -148.491 -4974.95 59.0847 -130.648 63.0527 -4528.93 ENERGY: 796 2430.2445 3580.5817 5730.2993 12.8314 -86968.5345 944.1298 0.0000 0.0000 0.0000 -74270.4478 0.0000 -74270.4478 -74270.4478 0.0000 -4812.0358 -4802.6640 329585.6008 -4812.0358 -4802.6640 LINE MINIMIZER BRACKET: DX 0.000248266 0.000566892 DU -1.0294 5.42039 DUDX -8394.34 -50.2748 19059.2 PRESSURE: 797 -4919.24 -152.782 -134.157 -152.782 -4978.4 60.4281 -134.157 60.4281 -4525.05 GPRESSURE: 797 -4903.49 -158.143 -129.299 -149.336 -4974.91 59.3497 -130.892 63.2263 -4527.07 ENERGY: 797 2429.8326 3580.4594 5730.2358 12.8009 -86967.9337 944.2235 0.0000 0.0000 0.0000 -74270.3814 0.0000 -74270.3814 -74270.3814 0.0000 -4807.5636 -4801.8237 329585.6008 -4807.5636 -4801.8237 LINE MINIMIZER BRACKET: DX 0.000248266 5.66892e-05 DU -1.0294 0.0663647 DUDX -8394.34 -50.2748 1856.72 PRESSURE: 798 -4923.41 -152.14 -133.984 -152.14 -4981.57 60.2732 -133.984 60.2732 -4529.8 GPRESSURE: 798 -4904.04 -157.709 -129.185 -148.577 -4974.96 59.1079 -130.663 63.0667 -4528.76 ENERGY: 798 2430.1999 3580.5683 5730.2929 12.8283 -86968.4790 944.1387 0.0000 0.0000 0.0000 -74270.4509 0.0000 -74270.4509 -74270.4509 0.0000 -4811.5919 -4802.5853 329585.6008 -4811.5919 -4802.5853 LINE MINIMIZER BRACKET: DX 5.66892e-06 5.10202e-05 DU -0.00309634 0.069461 DUDX -50.2748 140.288 1856.72 PRESSURE: 799 -4923.46 -152.133 -133.983 -152.133 -4981.6 60.2704 -133.983 60.2704 -4529.85 GPRESSURE: 799 -4904.05 -157.704 -129.185 -148.569 -4974.96 59.1041 -130.661 63.0637 -4528.78 ENERGY: 799 2430.2044 3580.5697 5730.2936 12.8286 -86968.4854 944.1378 0.0000 0.0000 0.0000 -74270.4513 0.0000 -74270.4513 -74270.4513 0.0000 -4811.6380 -4802.5940 329585.6008 -4811.6380 -4802.5940 LINE MINIMIZER BRACKET: DX 5.08968e-06 5.79241e-07 DU -0.00350789 0.000411545 DUDX -50.2748 120.804 140.288 PRESSURE: 800 -4923.5 -152.126 -133.982 -152.126 -4981.63 60.2683 -133.982 60.2683 -4529.9 GPRESSURE: 800 -4904.05 -157.699 -129.184 -148.561 -4974.96 59.1013 -130.659 63.0615 -4528.79 TIMING: 800 CPU: 316.76, 0.384094/step Wall: 316.76, 0.384094/step, 0.341417 hours remaining, 2553.117188 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 2430.2084 3580.5709 5730.2941 12.8289 -86968.4901 944.1370 0.0000 0.0000 0.0000 -74270.4508 0.0000 -74270.4508 -74270.4508 0.0000 -4811.6775 -4802.6008 329585.6008 -4811.6775 -4802.6008 LINE MINIMIZER BRACKET: DX 5.08968e-07 5.79241e-07 DU -0.000480175 0.000411545 DUDX 103.679 120.804 140.288 PRESSURE: 801 -4923.46 -152.133 -133.983 -152.133 -4981.6 60.2704 -133.983 60.2704 -4529.85 GPRESSURE: 801 -4904.05 -157.704 -129.185 -148.569 -4974.96 59.1041 -130.661 63.0637 -4528.78 ENERGY: 801 2430.2044 3580.5697 5730.2936 12.8286 -86968.4854 944.1378 0.0000 0.0000 0.0000 -74270.4513 0.0000 -74270.4513 -74270.4513 0.0000 -4811.6380 -4802.5940 329585.6008 -4811.6380 -4802.5940 LINE MINIMIZER REDUCING GRADIENT FROM 39727.1 TO 39.7271 PRESSURE: 802 -4891.23 -146.765 -131.442 -146.765 -4951.73 61.4688 -131.442 61.4688 -4513.19 GPRESSURE: 802 -4908.53 -150.683 -128.179 -143.621 -4977.78 62.4139 -129.179 64.8924 -4538.03 ENERGY: 802 2417.3453 3576.4985 5729.7305 12.7516 -86963.6445 944.6051 0.0000 0.0000 0.0000 -74282.7135 0.0000 -74282.7135 -74282.7135 0.0000 -4785.3832 -4808.1128 329585.6008 -4785.3832 -4808.1128 PRESSURE: 803 -4862.16 -141.156 -128.989 -141.156 -4924.9 62.6623 -128.989 62.6623 -4499.1 GPRESSURE: 803 -4913.47 -143.555 -127.265 -138.563 -4980.89 65.7155 -127.803 66.7074 -4547.25 ENERGY: 803 2408.4750 3573.7688 5729.2295 12.7691 -86959.0724 945.5873 0.0000 0.0000 0.0000 -74289.2428 0.0000 -74289.2428 -74289.2428 0.0000 -4762.0519 -4813.8721 329585.6008 -4762.0519 -4813.8721 PRESSURE: 804 -4813.29 -129.737 -124.348 -129.737 -4880.35 65.0957 -124.348 65.0957 -4479.4 GPRESSURE: 804 -4924.55 -129.491 -125.694 -128.65 -4988 72.3404 -125.329 70.3303 -4566.28 ENERGY: 804 2402.7283 3572.3174 5728.4126 13.0944 -86950.9653 949.1874 0.0000 0.0000 0.0000 -74285.2253 0.0000 -74285.2253 -74285.2253 0.0000 -4724.3469 -4826.2759 329585.6008 -4724.3469 -4826.2759 LINE MINIMIZER BRACKET: DX 0.000381676 0.000763353 DU -6.52929 4.01752 DUDX -24761.4 -9735.28 20550.1 PRESSURE: 805 -4844.99 -137.508 -127.419 -137.508 -4909.2 63.3861 -127.419 63.3861 -4491.46 GPRESSURE: 805 -4916.95 -138.992 -126.696 -135.346 -4983.15 67.8074 -126.928 67.822 -4553.34 ENERGY: 805 2404.8549 3572.7129 5728.9374 12.8319 -86956.3232 946.5108 0.0000 0.0000 0.0000 -74290.4754 0.0000 -74290.4754 -74290.4754 0.0000 -4748.5504 -4817.8139 329585.6008 -4748.5504 -4817.8139 LINE MINIMIZER BRACKET: DX 0.000247744 0.000515609 DU -1.23266 5.25017 DUDX -9735.28 55.4494 20550.1 PRESSURE: 806 -4846.65 -137.878 -127.589 -137.878 -4910.7 63.3064 -127.589 63.3064 -4492.17 GPRESSURE: 806 -4916.59 -139.452 -126.767 -135.671 -4982.92 67.5922 -127.028 67.7029 -4552.73 ENERGY: 806 2405.1411 3572.7932 5728.9654 12.8238 -86956.5882 946.4081 0.0000 0.0000 0.0000 -74290.4567 0.0000 -74290.4567 -74290.4567 0.0000 -4749.8401 -4817.4105 329585.6008 -4749.8401 -4817.4105 LINE MINIMIZER BRACKET: DX 2.47744e-05 0.000515609 DU -0.0186814 5.25017 DUDX -925.362 55.4494 20550.1 PRESSURE: 807 -4845.15 -137.543 -127.438 -137.543 -4909.35 63.381 -127.438 63.381 -4491.52 GPRESSURE: 807 -4916.91 -139.037 -126.705 -135.377 -4983.13 67.7886 -126.94 67.813 -4553.27 ENERGY: 807 2404.8827 3572.7207 5728.9402 12.8310 -86956.3465 946.5004 0.0000 0.0000 0.0000 -74290.4715 0.0000 -74290.4715 -74290.4715 0.0000 -4748.6752 -4817.7700 329585.6008 -4748.6752 -4817.7700 LINE MINIMIZER BRACKET: DX 2.47744e-06 0.000515609 DU -0.00394877 5.25017 DUDX -42.798 55.4494 20550.1 PRESSURE: 808 -4845.01 -137.509 -127.42 -137.509 -4909.22 63.3844 -127.42 63.3844 -4491.47 GPRESSURE: 808 -4916.95 -138.994 -126.696 -135.347 -4983.16 67.8044 -126.928 67.82 -4553.34 ENERGY: 808 2404.8576 3572.7137 5728.9377 12.8318 -86956.3283 946.5097 0.0000 0.0000 0.0000 -74290.4778 0.0000 -74290.4778 -74290.4778 0.0000 -4748.5662 -4817.8127 329585.6008 -4748.5662 -4817.8127 LINE MINIMIZER BRACKET: DX 2.22969e-06 2.47744e-07 DU -0.00631505 0.00236629 DUDX -42.798 45.6151 55.4494 PRESSURE: 809 -4845.03 -137.512 -127.421 -137.512 -4909.23 63.3837 -127.421 63.3837 -4491.48 GPRESSURE: 809 -4916.94 -138.998 -126.697 -135.35 -4983.15 67.8025 -126.929 67.819 -4553.33 ENERGY: 809 2404.8601 3572.7144 5728.9379 12.8317 -86956.3308 946.5088 0.0000 0.0000 0.0000 -74290.4779 0.0000 -74290.4779 -74290.4779 0.0000 -4748.5778 -4817.8092 329585.6008 -4748.5778 -4817.8092 LINE MINIMIZER BRACKET: DX 2.00672e-06 2.22969e-07 DU -0.00639855 8.34932e-05 DUDX -42.798 36.7877 45.6151 LINE MINIMIZER REDUCING GRADIENT FROM 36343.1 TO 36.3431 PRESSURE: 810 -4869.19 -143.368 -125.881 -143.368 -4933.08 61.1294 -125.881 61.1294 -4521.88 GPRESSURE: 810 -4918.21 -145.218 -126.088 -142.057 -4981.48 64.9094 -126.559 64.9738 -4558.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2412.1055 3572.0071 5728.3153 13.0361 -86975.9543 947.6426 0.0000 0.0000 0.0000 -74302.8477 0.0000 -74302.8477 -74302.8477 0.0000 -4774.7181 -4819.3366 329585.6008 -4774.7181 -4819.3366 PRESSURE: 811 -4895.78 -149.237 -124.384 -149.237 -4959.57 58.8148 -124.384 58.8148 -4554.93 GPRESSURE: 811 -4919.53 -151.545 -125.566 -148.88 -4979.94 61.9951 -126.244 62.1089 -4563.51 ENERGY: 811 2421.8822 3572.3892 5727.7423 13.3299 -86995.8585 949.2151 0.0000 0.0000 0.0000 -74311.2998 0.0000 -74311.2998 -74311.2998 0.0000 -4803.4245 -4820.9939 329585.6008 -4803.4245 -4820.9939 PRESSURE: 812 -4956.15 -160.752 -121.324 -160.752 -5020.27 53.8659 -121.324 53.8659 -4628.6 GPRESSURE: 812 -4922.25 -164.221 -124.572 -162.603 -4977.08 55.938 -125.624 56.1709 -4574.09 ENERGY: 812 2449.0631 3576.4251 5726.7514 14.1783 -87036.3990 953.7548 0.0000 0.0000 0.0000 -74316.2263 0.0000 -74316.2263 -74316.2263 0.0000 -4868.3387 -4824.4720 329585.6008 -4868.3387 -4824.4720 PRESSURE: 813 -5104.86 -183.725 -115.224 -183.725 -5171.62 42.9015 -115.224 42.9015 -4805.64 GPRESSURE: 813 -4927.12 -190.498 -122.987 -191.221 -4971.12 42.9588 -124.517 43.5325 -4595.21 ENERGY: 813 2534.3201 3597.6126 5725.4406 16.8656 -87120.1951 969.0707 0.0000 0.0000 0.0000 -74276.8855 0.0000 -74276.8855 -74276.8855 0.0000 -5027.3769 -4831.1490 329585.6008 -5027.3769 -4831.1490 LINE MINIMIZER BRACKET: DX 0.000787274 0.00157455 DU -4.92653 39.3408 DUDX -16276.3 4093.59 46147.6 PRESSURE: 814 -4943.46 -158.479 -121.954 -158.479 -5007.45 54.8377 -121.954 54.8377 -4613.21 GPRESSURE: 814 -4921.72 -161.694 -124.778 -159.858 -4977.63 57.1195 -125.769 57.3279 -4571.96 ENERGY: 814 2442.8789 3575.2808 5726.9305 13.9834 -87028.3007 952.7038 0.0000 0.0000 0.0000 -74316.5233 0.0000 -74316.5233 -74316.5233 0.0000 -4854.7091 -4823.7677 329585.6008 -4854.7091 -4823.7677 LINE MINIMIZER BRACKET: DX 0.000631604 0.00015567 DU -5.22353 0.296998 DUDX -16276.3 37.0525 4093.59 PRESSURE: 815 -4938.38 -157.559 -122.188 -157.559 -5002.36 55.2773 -122.188 55.2773 -4607.1 GPRESSURE: 815 -4921.46 -160.67 -124.843 -158.755 -4977.84 57.6485 -125.808 57.8456 -4571.11 ENERGY: 815 2440.4839 3574.8652 5727.0056 13.9081 -87025.0159 952.2994 0.0000 0.0000 0.0000 -74316.4537 0.0000 -74316.4537 -74316.4537 0.0000 -4849.2778 -4823.4710 329585.6008 -4849.2778 -4823.4710 LINE MINIMIZER BRACKET: DX 6.31604e-05 0.00015567 DU -0.0696338 0.296998 DUDX -1604.09 37.0525 4093.59 PRESSURE: 816 -4942.94 -158.39 -121.98 -158.39 -5006.94 54.8756 -121.98 54.8756 -4612.59 GPRESSURE: 816 -4921.69 -161.594 -124.788 -159.752 -4977.65 57.1667 -125.775 57.3742 -4571.86 ENERGY: 816 2442.6364 3575.2380 5726.9380 13.9758 -87027.9668 952.6628 0.0000 0.0000 0.0000 -74316.5158 0.0000 -74316.5158 -74316.5158 0.0000 -4854.1570 -4823.7322 329585.6008 -4854.1570 -4823.7322 LINE MINIMIZER BRACKET: DX 6.31604e-06 0.00015567 DU -0.00746348 0.296998 DUDX -127.216 37.0525 4093.59 PRESSURE: 817 -4943.42 -158.47 -121.957 -158.47 -5007.4 54.8416 -121.957 54.8416 -4613.15 GPRESSURE: 817 -4921.72 -161.684 -124.78 -159.848 -4977.63 57.1242 -125.77 57.3324 -4571.95 ENERGY: 817 2442.8546 3575.2765 5726.9313 13.9827 -87028.2686 952.6997 0.0000 0.0000 0.0000 -74316.5239 0.0000 -74316.5239 -74316.5239 0.0000 -4854.6554 -4823.7657 329585.6008 -4854.6554 -4823.7657 LINE MINIMIZER BRACKET: DX 5.68443e-06 6.31604e-07 DU -0.00806321 0.000599733 DUDX -127.216 20.6233 37.0525 LINE MINIMIZER REDUCING GRADIENT FROM 35487.4 TO 35.4874 PRESSURE: 818 -4987.25 -163.518 -123.725 -163.518 -5058.8 61.2551 -123.725 61.2551 -4656.07 GPRESSURE: 818 -4921.49 -164.486 -126.946 -165.328 -4989.34 62.4929 -128.684 61.3517 -4573.37 ENERGY: 818 2450.6324 3576.5184 5725.7237 14.1631 -87063.2877 960.1854 0.0000 0.0000 0.0000 -74336.0648 0.0000 -74336.0648 -74336.0648 0.0000 -4900.7036 -4828.0675 329585.6008 -4900.7036 -4828.0675 PRESSURE: 819 -5040.66 -168.052 -125.561 -168.052 -5120.26 67.1158 -125.561 67.1158 -4708.93 GPRESSURE: 819 -4921.51 -167.205 -129.097 -170.765 -5001.58 67.3601 -131.519 64.8582 -4575.5 ENERGY: 819 2469.2157 3581.9728 5724.7494 14.6216 -87099.2559 969.3348 0.0000 0.0000 0.0000 -74339.3616 0.0000 -74339.3616 -74339.3616 0.0000 -4956.6212 -4832.8641 329585.6008 -4956.6212 -4832.8641 PRESSURE: 820 -5176.01 -175.366 -129.706 -175.366 -5272.32 76.9325 -129.706 76.9325 -4844.17 GPRESSURE: 820 -4922.06 -172.137 -133.606 -181.312 -5026.49 75.1824 -137.181 70.016 -4581.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2539.1376 3605.4520 5723.5002 16.3489 -87173.9625 993.2177 0.0000 0.0000 0.0000 -74296.3060 0.0000 -74296.3060 -74296.3060 0.0000 -5097.4975 -4843.2604 329585.6008 -5097.4975 -4843.2604 LINE MINIMIZER BRACKET: DX 0.000779782 0.00155956 DU -3.29686 43.0556 DUDX -14699 6306.93 49291.5 PRESSURE: 821 -5023.7 -166.771 -124.943 -166.771 -5100.85 65.3962 -124.943 65.3962 -4692.18 GPRESSURE: 821 -4921.51 -166.421 -128.393 -169.162 -4997.9 65.9366 -130.622 63.8403 -4574.9 ENERGY: 821 2462.5163 3579.8994 5725.0165 14.4556 -87088.4348 966.4134 0.0000 0.0000 0.0000 -74340.1336 0.0000 -74340.1336 -74340.1336 0.0000 -4938.9073 -4831.4368 329585.6008 -4938.9073 -4831.4368 LINE MINIMIZER BRACKET: DX 0.000546365 0.000233417 DU -4.06888 0.772013 DUDX -14699 -8.05376 6306.93 LINE MINIMIZER REDUCING GRADIENT FROM 39417 TO 39.417 PRESSURE: 822 -4968.8 -164.558 -120.554 -164.558 -5050.11 55.8313 -120.554 55.8313 -4640.8 GPRESSURE: 822 -4916.76 -160.623 -124.149 -163.753 -4999.88 57.918 -123.755 56.6174 -4577.15 ENERGY: 822 2442.8727 3575.4999 5723.8613 14.0646 -87089.4377 973.9782 0.0000 0.0000 0.0000 -74359.1610 0.0000 -74359.1610 -74359.1610 0.0000 -4886.5701 -4831.2612 329585.6008 -4886.5701 -4831.2612 PRESSURE: 823 -4924.44 -161.901 -115.931 -161.901 -5010.49 46.3694 -115.931 46.3694 -4601.48 GPRESSURE: 823 -4912.36 -154.777 -119.51 -158.327 -5002.66 50.1834 -116.475 49.6954 -4581.47 ENERGY: 823 2436.7573 3575.4602 5722.9762 14.0540 -87091.4687 983.2418 0.0000 0.0000 0.0000 -74358.9794 0.0000 -74358.9794 -74358.9794 0.0000 -4845.4710 -4832.1636 329585.6008 -4845.4710 -4832.1636 LINE MINIMIZER BRACKET: DX 0.000727773 0.000727773 DU -19.0274 0.181693 DUDX -39417 -12966.2 13742.4 PRESSURE: 824 -4945.7 -163.294 -118.313 -163.294 -5029.26 51.2179 -118.313 51.2179 -4619.97 GPRESSURE: 824 -4914.53 -157.75 -121.922 -161.083 -5001.13 54.1312 -120.231 53.2246 -4578.98 ENERGY: 824 2438.1806 3574.9345 5723.3934 14.0110 -87090.2784 978.3021 0.0000 0.0000 0.0000 -74361.4568 0.0000 -74361.4568 -74361.4568 0.0000 -4864.9792 -4831.5473 329585.6008 -4864.9792 -4831.5473 LINE MINIMIZER BRACKET: DX 0.000357012 0.000370761 DU -2.29574 2.47743 DUDX -12966.2 97.5665 13742.4 PRESSURE: 825 -4947.91 -163.424 -118.528 -163.424 -5031.22 51.6647 -118.528 51.6647 -4621.96 GPRESSURE: 825 -4914.76 -158.036 -122.136 -161.347 -5000.99 54.4917 -120.574 53.5469 -4578.82 ENERGY: 825 2438.5032 3574.9438 5723.4373 14.0122 -87090.1946 977.8508 0.0000 0.0000 0.0000 -74361.4472 0.0000 -74361.4472 -74361.4472 0.0000 -4867.0303 -4831.5211 329585.6008 -4867.0303 -4831.5211 LINE MINIMIZER BRACKET: DX 3.57012e-05 0.000370761 DU -0.00959809 2.47743 DUDX -1211.56 97.5665 13742.4 PRESSURE: 826 -4946 -163.312 -118.344 -163.312 -5029.52 51.2717 -118.344 51.2717 -4620.24 GPRESSURE: 826 -4914.57 -157.788 -121.952 -161.119 -5001.11 54.1733 -120.279 53.2619 -4578.97 ENERGY: 826 2438.2217 3574.9351 5723.3992 14.0111 -87090.2710 978.2417 0.0000 0.0000 0.0000 -74361.4621 0.0000 -74361.4621 -74361.4621 0.0000 -4865.2553 -4831.5483 329585.6008 -4865.2553 -4831.5483 LINE MINIMIZER BRACKET: DX 3.0948e-05 4.75319e-06 DU -0.0148756 0.00527755 DUDX -1211.56 -76.6975 97.5665 PRESSURE: 827 -4945.97 -163.308 -118.344 -163.308 -5029.5 51.2644 -118.344 51.2644 -4620.21 GPRESSURE: 827 -4914.56 -157.783 -121.952 -161.113 -5001.11 54.1673 -120.277 53.2562 -4578.96 ENERGY: 827 2438.2175 3574.9351 5723.3987 14.0111 -87090.2693 978.2478 0.0000 0.0000 0.0000 -74361.4591 0.0000 -74361.4591 -74361.4591 0.0000 -4865.2248 -4831.5452 329585.6008 -4865.2248 -4831.5452 LINE MINIMIZER BRACKET: DX 3.0948e-05 4.75319e-07 DU -0.0148756 0.00292602 DUDX -1211.56 -76.6975 -59.2469 PRESSURE: 828 -4946 -163.312 -118.344 -163.312 -5029.52 51.2717 -118.344 51.2717 -4620.24 GPRESSURE: 828 -4914.57 -157.788 -121.952 -161.119 -5001.11 54.1733 -120.279 53.2619 -4578.97 ENERGY: 828 2438.2217 3574.9351 5723.3992 14.0111 -87090.2710 978.2417 0.0000 0.0000 0.0000 -74361.4621 0.0000 -74361.4621 -74361.4621 0.0000 -4865.2553 -4831.5483 329585.6008 -4865.2553 -4831.5483 LINE MINIMIZER REDUCING GRADIENT FROM 43392.6 TO 43.3926 PRESSURE: 829 -4915.81 -163.357 -124.993 -163.357 -4997.33 50.122 -124.993 50.122 -4582.66 GPRESSURE: 829 -4913.39 -157.184 -127.332 -159.667 -4996.77 52.328 -125.34 52.1888 -4571.83 ENERGY: 829 2427.5566 3573.4043 5722.9568 13.4800 -87093.3483 981.9851 0.0000 0.0000 0.0000 -74373.9656 0.0000 -74373.9656 -74373.9656 0.0000 -4831.9345 -4827.3304 329585.6008 -4831.9345 -4827.3304 PRESSURE: 830 -4888.48 -163.191 -131.633 -163.191 -4968.16 48.8085 -131.633 48.8085 -4548.31 GPRESSURE: 830 -4912.28 -156.494 -132.656 -158.143 -4992.6 50.3736 -130.336 50.995 -4565.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2420.2563 3573.0806 5722.5795 13.0526 -87096.6386 986.1567 0.0000 0.0000 0.0000 -74381.5129 0.0000 -74381.5129 -74381.5129 0.0000 -4801.6533 -4823.3003 329585.6008 -4801.6533 -4823.3003 PRESSURE: 831 -4842.26 -162.168 -144.809 -162.168 -4918.71 45.8161 -144.809 45.8161 -4489.38 GPRESSURE: 831 -4910.1 -154.792 -143.078 -154.776 -4984.54 46.2641 -140.085 48.3643 -4552.41 ENERGY: 831 2415.7281 3576.0555 5722.0206 12.5019 -87103.8331 995.8590 0.0000 0.0000 0.0000 -74381.6680 0.0000 -74381.6680 -74381.6680 0.0000 -4750.1152 -4815.6827 329585.6008 -4750.1152 -4815.6827 PRESSURE: 832 -4783.52 -157.356 -171.398 -157.356 -4855.8 38.1732 -171.398 38.1732 -4409.63 GPRESSURE: 832 -4905.79 -150.06 -163.578 -146.795 -4969.91 36.9443 -159.08 41.858 -4530.22 ENERGY: 832 2447.0398 3596.4939 5721.6814 12.5687 -87120.9748 1021.3008 0.0000 0.0000 0.0000 -74321.8902 0.0000 -74321.8902 -74321.8902 0.0000 -4682.9843 -4801.9706 329585.6008 -4682.9843 -4801.9706 LINE MINIMIZER BRACKET: DX 0.000686745 0.00137349 DU -0.155097 59.7778 DUDX -14626 14303.5 73154.5 PRESSURE: 833 -4863.66 -162.756 -138.337 -162.756 -4941.59 47.3597 -138.337 47.3597 -4516.79 GPRESSURE: 833 -4911.22 -155.652 -137.981 -156.451 -4988.48 48.3368 -135.324 49.7142 -4558.47 ENERGY: 833 2416.2794 3573.9875 5722.2632 12.7229 -87100.2125 990.8503 0.0000 0.0000 0.0000 -74384.1092 0.0000 -74384.1092 -74384.1092 0.0000 -4774.0128 -4819.3907 329585.6008 -4774.0128 -4819.3907 LINE MINIMIZER BRACKET: DX 0.00034871 0.000338035 DU -2.59632 2.44122 DUDX -14626 35.4775 14303.5 LINE MINIMIZER REDUCING GRADIENT FROM 35263 TO 35.263 PRESSURE: 834 -4912.11 -161.885 -136.454 -161.885 -4998.2 58.9361 -136.454 58.9361 -4556.39 GPRESSURE: 834 -4913.21 -159.341 -140.87 -157.857 -4999.7 60.4265 -139.102 59.8436 -4552.07 ENERGY: 834 2431.1524 3580.0399 5721.4082 12.2409 -87147.6923 1000.6300 0.0000 0.0000 0.0000 -74402.2209 0.0000 -74402.2209 -74402.2209 0.0000 -4822.2350 -4821.6640 329585.6008 -4822.2350 -4821.6640 PRESSURE: 835 -4970.35 -160.507 -134.754 -160.507 -5065.47 70.1502 -134.754 70.1502 -4606.51 GPRESSURE: 835 -4915.39 -163.081 -143.785 -159.316 -5012.1 72.3707 -142.88 69.8023 -4546.77 ENERGY: 835 2457.1475 3590.6429 5720.7599 12.1007 -87196.0211 1011.8685 0.0000 0.0000 0.0000 -74403.5016 0.0000 -74403.5016 -74403.5016 0.0000 -4880.7773 -4824.7516 329585.6008 -4880.7773 -4824.7516 PRESSURE: 836 -5115.66 -156.388 -131.437 -156.388 -5230.69 91.9667 -131.437 91.9667 -4737.82 GPRESSURE: 836 -4919.51 -170.798 -149.218 -162.513 -5039.02 96.1965 -149.954 89.6898 -4538.78 ENERGY: 836 2543.1426 3625.4988 5720.0833 12.8844 -87294.9212 1039.2417 0.0000 0.0000 0.0000 -74354.0703 0.0000 -74354.0703 -74354.0703 0.0000 -5028.0558 -4832.4344 329585.6008 -5028.0558 -4832.4344 LINE MINIMIZER BRACKET: DX 0.000750002 0.0015 DU -1.28066 49.4312 DUDX -12912 9779.79 56518 PRESSURE: 837 -4944.49 -161.172 -135.446 -161.172 -5035.59 65.369 -135.446 65.369 -4583.86 GPRESSURE: 837 -4914.57 -161.496 -142.531 -158.705 -5006.73 67.2571 -141.263 65.5337 -4548.87 ENERGY: 837 2444.7139 3585.5733 5721.0105 12.1180 -87175.3815 1006.8986 0.0000 0.0000 0.0000 -74405.0673 0.0000 -74405.0673 -74405.0673 0.0000 -4854.6452 -4823.3911 329585.6008 -4854.6452 -4823.3911 LINE MINIMIZER BRACKET: DX 0.000430744 0.000319259 DU -2.84637 1.56571 DUDX -12912 73.8585 9779.79 PRESSURE: 838 -4941.12 -161.239 -135.53 -161.239 -5031.71 64.7251 -135.53 64.7251 -4581 GPRESSURE: 838 -4914.44 -161.27 -142.352 -158.607 -5006.03 66.5726 -141.033 64.9603 -4549.22 ENERGY: 838 2443.1920 3584.9524 5721.0472 12.1251 -87172.6202 1006.2494 0.0000 0.0000 0.0000 -74405.0540 0.0000 -74405.0540 -74405.0540 0.0000 -4851.2753 -4823.2301 329585.6008 -4851.2753 -4823.2301 LINE MINIMIZER BRACKET: DX 4.30744e-05 0.000319259 DU -0.0132337 1.56571 DUDX -1230.39 73.8585 9779.79 PRESSURE: 839 -4944.13 -161.185 -135.46 -161.185 -5035.2 65.3053 -135.46 65.3053 -4583.58 GPRESSURE: 839 -4914.54 -161.48 -142.518 -158.701 -5006.67 67.1895 -141.244 65.4767 -4548.92 ENERGY: 839 2444.5601 3585.5105 5721.0142 12.1186 -87175.1049 1006.8334 0.0000 0.0000 0.0000 -74405.0681 0.0000 -74405.0681 -74405.0681 0.0000 -4854.3064 -4823.3742 329585.6008 -4854.3064 -4823.3742 LINE MINIMIZER BRACKET: DX 3.87669e-05 4.30744e-06 DU -0.0140857 0.000851968 DUDX -1230.39 -56.6468 73.8585 PRESSURE: 840 -4944.17 -161.18 -135.458 -161.18 -5035.23 65.3147 -135.458 65.3147 -4583.61 GPRESSURE: 840 -4914.54 -161.478 -142.519 -158.697 -5006.66 67.1994 -141.246 65.4855 -4548.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2444.5772 3585.5175 5721.0137 12.1185 -87175.1305 1006.8407 0.0000 0.0000 0.0000 -74405.0628 0.0000 -74405.0628 -74405.0628 0.0000 -4854.3379 -4823.3699 329585.6008 -4854.3379 -4823.3699 LINE MINIMIZER BRACKET: DX 3.87669e-05 4.79495e-07 DU -0.0140857 0.00531198 DUDX -1230.39 -56.6468 -42.1441 PRESSURE: 841 -4944.13 -161.185 -135.46 -161.185 -5035.2 65.3053 -135.46 65.3053 -4583.58 GPRESSURE: 841 -4914.54 -161.48 -142.518 -158.701 -5006.67 67.1895 -141.244 65.4767 -4548.92 ENERGY: 841 2444.5601 3585.5105 5721.0142 12.1186 -87175.1049 1006.8334 0.0000 0.0000 0.0000 -74405.0681 0.0000 -74405.0681 -74405.0681 0.0000 -4854.3064 -4823.3742 329585.6008 -4854.3064 -4823.3742 LINE MINIMIZER REDUCING GRADIENT FROM 34896.9 TO 34.8969 PRESSURE: 842 -4966.81 -165.181 -132.01 -165.181 -5053.26 61.1318 -132.01 61.1318 -4596.58 GPRESSURE: 842 -4899.81 -169.381 -137.739 -166.569 -4994.43 64.8761 -135.585 59.6965 -4535.27 ENERGY: 842 2452.9473 3591.1355 5720.1651 12.1900 -87215.6745 1016.8506 0.0000 0.0000 0.0000 -74422.3859 0.0000 -74422.3859 -74422.3859 0.0000 -4872.2153 -4809.8377 329585.6008 -4872.2153 -4809.8377 PRESSURE: 843 -4999.2 -168.671 -129.019 -168.671 -5081.03 56.6433 -129.019 56.6433 -4620.1 GPRESSURE: 843 -4885.76 -177.049 -133.241 -174.26 -4982.84 62.3654 -130.186 53.6959 -4523.09 ENERGY: 843 2472.5398 3601.2211 5719.5462 12.5825 -87257.1202 1028.3459 0.0000 0.0000 0.0000 -74422.8846 0.0000 -74422.8846 -74422.8846 0.0000 -4900.1099 -4797.2305 329585.6008 -4900.1099 -4797.2305 PRESSURE: 844 -5092.04 -174.175 -124.801 -174.175 -5165.29 47.0414 -124.801 47.0414 -4697.89 GPRESSURE: 844 -4858.44 -191.801 -125.36 -189.134 -4961.2 57.0756 -120.487 41.4021 -4502.24 ENERGY: 844 2545.5499 3634.8036 5719.0347 14.3689 -87342.3331 1056.2537 0.0000 0.0000 0.0000 -74372.3222 0.0000 -74372.3222 -74372.3222 0.0000 -4985.0751 -4773.9613 329585.6008 -4985.0751 -4773.9613 LINE MINIMIZER BRACKET: DX 0.00073789 0.00147578 DU -0.498689 50.5624 DUDX -12085 10932.9 57921.9 PRESSURE: 845 -4982.85 -167.059 -130.364 -167.059 -5066.79 58.7737 -130.364 58.7737 -4607.75 GPRESSURE: 845 -4892.4 -173.436 -135.319 -170.629 -4988.27 63.547 -132.69 56.5306 -4528.68 ENERGY: 845 2461.9163 3595.9158 5719.8084 12.3571 -87237.5446 1022.7418 0.0000 0.0000 0.0000 -74424.8052 0.0000 -74424.8052 -74424.8052 0.0000 -4885.7953 -4803.1179 329585.6008 -4885.7953 -4803.1179 LINE MINIMIZER BRACKET: DX 0.000390424 0.000347466 DU -2.41926 1.92057 DUDX -12085 62.3094 10932.9 PRESSURE: 846 -4981.1 -166.876 -130.531 -166.876 -5065.29 59.0158 -130.531 59.0158 -4606.48 GPRESSURE: 846 -4893.12 -173.03 -135.568 -170.222 -4988.85 63.6841 -132.985 56.8521 -4529.3 ENERGY: 846 2460.8782 3595.3815 5719.8411 12.3364 -87235.3288 1022.1336 0.0000 0.0000 0.0000 -74424.7580 0.0000 -74424.7580 -74424.7580 0.0000 -4884.2910 -4803.7578 329585.6008 -4884.2910 -4803.7578 LINE MINIMIZER BRACKET: DX 3.90424e-05 0.000347466 DU -0.0471892 1.92057 DUDX -1155.22 62.3094 10932.9 PRESSURE: 847 -4982.69 -167.049 -130.382 -167.049 -5066.64 58.7997 -130.382 58.7997 -4607.62 GPRESSURE: 847 -4892.5 -173.403 -135.345 -170.596 -4988.33 63.5619 -132.721 56.5647 -4528.74 ENERGY: 847 2461.8111 3595.8618 5719.8116 12.3550 -87237.3298 1022.6808 0.0000 0.0000 0.0000 -74424.8094 0.0000 -74424.8094 -74424.8094 0.0000 -4885.6516 -4803.1897 329585.6008 -4885.6516 -4803.1897 LINE MINIMIZER BRACKET: DX 3.51382e-05 3.90424e-06 DU -0.0514511 0.00426184 DUDX -1155.22 -59.4545 62.3094 PRESSURE: 848 -4982.71 -167.051 -130.38 -167.051 -5066.66 58.7975 -130.38 58.7975 -4607.63 GPRESSURE: 848 -4892.49 -173.407 -135.343 -170.6 -4988.32 63.5606 -132.718 56.5616 -4528.74 ENERGY: 848 2461.8216 3595.8672 5719.8113 12.3552 -87237.3522 1022.6869 0.0000 0.0000 0.0000 -74424.8100 0.0000 -74424.8100 -74424.8100 0.0000 -4885.6671 -4803.1836 329585.6008 -4885.6671 -4803.1836 LINE MINIMIZER BRACKET: DX 3.90424e-07 3.51382e-06 DU -0.000535378 0.00479721 DUDX -59.4545 -47.2704 62.3094 PRESSURE: 849 -4982.73 -167.053 -130.379 -167.053 -5066.68 58.7936 -130.379 58.7936 -4607.64 GPRESSURE: 849 -4892.48 -173.412 -135.341 -170.605 -4988.32 63.558 -132.716 56.5571 -4528.73 ENERGY: 849 2461.8311 3595.8720 5719.8110 12.3554 -87237.3729 1022.6924 0.0000 0.0000 0.0000 -74424.8109 0.0000 -74424.8109 -74424.8109 0.0000 -4885.6816 -4803.1788 329585.6008 -4885.6816 -4803.1788 LINE MINIMIZER BRACKET: DX 3.51382e-07 3.16243e-06 DU -0.0009698 0.00576701 DUDX -47.2704 -36.3427 62.3094 PRESSURE: 850 -4982.73 -167.052 -130.381 -167.052 -5066.69 58.7909 -130.381 58.7909 -4607.65 GPRESSURE: 850 -4892.47 -173.413 -135.342 -170.606 -4988.31 63.5562 -132.717 56.5539 -4528.73 TIMING: 850 CPU: 336.896, 0.402732/step Wall: 336.896, 0.402732/step, 0.35239 hours remaining, 2553.117188 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 2461.8396 3595.8764 5719.8107 12.3556 -87237.3878 1022.6973 0.0000 0.0000 0.0000 -74424.8082 0.0000 -74424.8082 -74424.8082 0.0000 -4885.6904 -4803.1702 329585.6008 -4885.6904 -4803.1702 LINE MINIMIZER BRACKET: DX 3.51382e-07 3.16243e-07 DU -0.0009698 0.00278028 DUDX -47.2704 -36.3427 -26.5072 PRESSURE: 851 -4982.73 -167.053 -130.379 -167.053 -5066.68 58.7936 -130.379 58.7936 -4607.64 GPRESSURE: 851 -4892.48 -173.412 -135.341 -170.605 -4988.32 63.558 -132.716 56.5571 -4528.73 ENERGY: 851 2461.8311 3595.8720 5719.8110 12.3554 -87237.3729 1022.6924 0.0000 0.0000 0.0000 -74424.8109 0.0000 -74424.8109 -74424.8109 0.0000 -4885.6816 -4803.1788 329585.6008 -4885.6816 -4803.1788 LINE MINIMIZER REDUCING GRADIENT FROM 38921.4 TO 38.9214 PRESSURE: 852 -4925.95 -165.037 -143.201 -165.037 -4999.51 59.6686 -143.201 59.6686 -4553.33 GPRESSURE: 852 -4882.63 -174.806 -139.954 -171.431 -4969.94 63.2096 -137.718 54.025 -4525.81 ENERGY: 852 2446.1195 3593.1386 5718.9853 12.8305 -87245.8172 1032.3776 0.0000 0.0000 0.0000 -74442.3656 0.0000 -74442.3656 -74442.3656 0.0000 -4826.2642 -4792.7920 329585.6008 -4826.2642 -4792.7920 PRESSURE: 853 -4880.1 -162.844 -155.911 -162.844 -4942.61 60.4273 -155.911 60.4273 -4510.17 GPRESSURE: 853 -4873.46 -176.324 -144.499 -172.419 -4951.81 62.745 -142.627 51.3932 -4524.14 ENERGY: 853 2443.2139 3594.7960 5718.3869 13.5555 -87255.1565 1043.8175 0.0000 0.0000 0.0000 -74441.3868 0.0000 -74441.3868 -74441.3868 0.0000 -4777.6275 -4783.1381 329585.6008 -4777.6275 -4783.1381 LINE MINIMIZER BRACKET: DX 0.000688263 0.000688263 DU -17.5547 0.978834 DUDX -38921.4 -12022.2 15044.9 PRESSURE: 854 -4904.11 -164.135 -148.958 -164.135 -4972.67 60.0122 -148.958 60.0122 -4532.57 GPRESSURE: 854 -4878.46 -175.53 -142.052 -171.911 -4961.68 63.0012 -139.979 52.8523 -4524.82 ENERGY: 854 2443.2382 3593.3368 5718.6894 13.1235 -87249.8188 1037.2680 0.0000 0.0000 0.0000 -74444.1628 0.0000 -74444.1628 -74444.1628 0.0000 -4803.1180 -4788.3172 329585.6008 -4803.1180 -4788.3172 LINE MINIMIZER BRACKET: DX 0.000307728 0.000380535 DU -1.79717 2.77601 DUDX -12022.2 51.9532 15044.9 PRESSURE: 855 -4906.22 -164.215 -148.37 -164.215 -4975.29 59.9671 -148.37 59.9671 -4534.54 GPRESSURE: 855 -4878.9 -175.445 -141.83 -171.849 -4962.52 63.0131 -139.742 52.9581 -4524.9 ENERGY: 855 2443.4112 3593.2775 5718.7170 13.0920 -87249.4217 1036.7629 0.0000 0.0000 0.0000 -74444.1612 0.0000 -74444.1612 -74444.1612 0.0000 -4805.3490 -4788.7714 329585.6008 -4805.3490 -4788.7714 LINE MINIMIZER BRACKET: DX 3.07728e-05 0.000380535 DU -0.00157641 2.77601 DUDX -1157.21 51.9532 15044.9 PRESSURE: 856 -4904.65 -164.164 -148.819 -164.164 -4973.3 60.0081 -148.819 60.0081 -4533.06 GPRESSURE: 856 -4878.58 -175.517 -142.006 -171.903 -4961.86 63.0111 -139.929 52.8858 -4524.83 ENERGY: 856 2443.2794 3593.3210 5718.6963 13.1155 -87249.7122 1037.1405 0.0000 0.0000 0.0000 -74444.1595 0.0000 -74444.1595 -74444.1595 0.0000 -4803.6702 -4788.4236 329585.6008 -4803.6702 -4788.4236 LINE MINIMIZER BRACKET: DX 7.74733e-06 0.000380535 DU -0.00330854 2.77601 DUDX -252.522 51.9532 15044.9 PRESSURE: 857 -4904.16 -164.136 -148.945 -164.136 -4972.73 60.009 -148.945 60.009 -4532.62 GPRESSURE: 857 -4878.47 -175.527 -142.049 -171.908 -4961.69 62.9997 -139.975 52.8528 -4524.82 ENERGY: 857 2443.2423 3593.3352 5718.6901 13.1227 -87249.8056 1037.2552 0.0000 0.0000 0.0000 -74444.1600 0.0000 -74444.1600 -74444.1600 0.0000 -4803.1702 -4788.3247 329585.6008 -4803.1702 -4788.3247 LINE MINIMIZER BRACKET: DX 7.74733e-07 0.000380535 DU -0.0027486 2.77601 DUDX 21.3806 51.9532 15044.9 PRESSURE: 858 -4904.11 -164.135 -148.958 -164.135 -4972.67 60.0122 -148.958 60.0122 -4532.57 GPRESSURE: 858 -4878.46 -175.53 -142.052 -171.911 -4961.68 63.0012 -139.979 52.8523 -4524.82 ENERGY: 858 2443.2382 3593.3368 5718.6894 13.1235 -87249.8188 1037.2680 0.0000 0.0000 0.0000 -74444.1628 0.0000 -74444.1628 -74444.1628 0.0000 -4803.1180 -4788.3172 329585.6008 -4803.1180 -4788.3172 LINE MINIMIZER REDUCING GRADIENT FROM 35771.8 TO 35.7718 PRESSURE: 859 -4865.82 -164.102 -143.384 -164.102 -4943.99 60.8777 -143.384 60.8777 -4506.49 GPRESSURE: 859 -4873.05 -175.532 -137.562 -171.208 -4962.08 63.6113 -136.151 54.1837 -4525.76 ENERGY: 859 2433.9625 3590.1090 5718.0076 13.1665 -87252.5944 1042.2447 0.0000 0.0000 0.0000 -74455.1040 0.0000 -74455.1040 -74455.1040 0.0000 -4772.0992 -4786.9645 329585.6008 -4772.0992 -4786.9645 LDB: ============= START OF LOAD BALANCING ============== 365.115 LDB: ============== END OF LOAD BALANCING =============== 365.115 LDB: =============== DONE WITH MIGRATION ================ 365.116 PRESSURE: 860 -4829.72 -164.059 -137.77 -164.059 -4917.62 61.6882 -137.77 61.6882 -4482.75 GPRESSURE: 860 -4867.55 -175.574 -133.057 -170.566 -4962.45 64.1362 -132.306 55.4374 -4526.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2426.9778 3587.8941 5717.3753 13.2688 -87255.4507 1047.6128 0.0000 0.0000 0.0000 -74462.3219 0.0000 -74462.3219 -74462.3219 0.0000 -4743.3642 -4785.5773 329585.6008 -4743.3642 -4785.5773 PRESSURE: 861 -4764.3 -163.956 -126.228 -163.956 -4872.04 63.1305 -126.228 63.1305 -4443.31 GPRESSURE: 861 -4856.4 -175.826 -123.791 -169.437 -4963.32 64.9095 -124.404 57.693 -4529.68 ENERGY: 861 2419.8624 3586.5063 5716.2630 13.6501 -87261.8471 1059.5756 0.0000 0.0000 0.0000 -74465.9897 0.0000 -74465.9897 -74465.9897 0.0000 -4693.2138 -4783.1334 329585.6008 -4693.2138 -4783.1334 PRESSURE: 862 -4659.98 -163.6 -102.099 -163.6 -4809.23 65.3034 -102.099 65.3034 -4394.45 GPRESSURE: 862 -4832.81 -176.864 -104.344 -167.736 -4965.26 65.4062 -107.874 61.1917 -4537.67 ENERGY: 862 2433.0774 3595.9269 5714.6698 15.1089 -87276.8853 1088.8498 0.0000 0.0000 0.0000 -74429.2524 0.0000 -74429.2524 -74429.2524 0.0000 -4621.2177 -4778.5779 329585.6008 -4621.2177 -4778.5779 LINE MINIMIZER BRACKET: DX 0.000708611 0.00141722 DU -3.66782 36.7372 DUDX -15383 5128.09 46895.6 PRESSURE: 863 -4779.69 -164.008 -129.144 -164.008 -4882.43 62.7834 -129.144 62.7834 -4452.18 GPRESSURE: 863 -4859.14 -175.769 -126.134 -169.721 -4963.04 64.7409 -126.403 57.1511 -4528.87 ENERGY: 863 2420.7796 3586.4722 5716.5205 13.5334 -87260.1573 1056.4415 0.0000 0.0000 0.0000 -74466.4100 0.0000 -74466.4100 -74466.4100 0.0000 -4704.7697 -4783.6856 329585.6008 -4704.7697 -4783.6856 LINE MINIMIZER BRACKET: DX 0.000532283 0.000176328 DU -4.08818 0.420363 DUDX -15383 7.36653 5128.09 LINE MINIMIZER REDUCING GRADIENT FROM 36019.3 TO 36.0193 PRESSURE: 864 -4830.83 -164.542 -124.845 -164.542 -4936.13 59.9293 -124.845 59.9293 -4509.23 GPRESSURE: 864 -4862.91 -172.99 -126.276 -168.166 -4966.23 62.8683 -128.839 52.8699 -4533.61 ENERGY: 864 2432.5218 3589.3724 5715.2225 13.6563 -87304.5523 1069.9017 0.0000 0.0000 0.0000 -74483.8776 0.0000 -74483.8776 -74483.8776 0.0000 -4758.7314 -4787.5857 329585.6008 -4758.7314 -4787.5857 PRESSURE: 865 -4891.13 -165.002 -120.543 -165.002 -4999.17 56.7705 -120.543 56.7705 -4576.59 GPRESSURE: 865 -4866.64 -170.377 -126.344 -166.799 -4969.39 60.593 -131.219 48.2155 -4539.27 ENERGY: 865 2454.3421 3596.0493 5714.1344 14.1818 -87349.6625 1084.9295 0.0000 0.0000 0.0000 -74486.0254 0.0000 -74486.0254 -74486.0254 0.0000 -4822.2973 -4791.7650 329585.6008 -4822.2973 -4791.7650 PRESSURE: 866 -5039.23 -165.839 -111.941 -165.839 -5153.25 49.3466 -111.941 49.3466 -4741.99 GPRESSURE: 866 -4873.83 -165.901 -126.209 -164.739 -4975.46 54.6217 -135.672 37.6117 -4553.08 ENERGY: 866 2528.5406 3620.7813 5712.5711 16.3846 -87442.3243 1120.1785 0.0000 0.0000 0.0000 -74443.8682 0.0000 -74443.8682 -74443.8682 0.0000 -4978.1588 -4800.7904 329585.6008 -4978.1588 -4800.7904 LINE MINIMIZER BRACKET: DX 0.000694706 0.00138941 DU -2.1478 42.1572 DUDX -14165.8 7898.17 53023.7 PRESSURE: 867 -4868.3 -164.873 -122.09 -164.873 -4975.4 57.9779 -122.09 57.9779 -4551.14 GPRESSURE: 867 -4865.19 -171.324 -126.33 -167.301 -4968.22 61.4954 -130.372 49.9671 -4537.08 ENERGY: 867 2445.3376 3593.2146 5714.5015 13.9475 -87333.3063 1079.3419 0.0000 0.0000 0.0000 -74486.9631 0.0000 -74486.9631 -74486.9631 0.0000 -4798.2813 -4790.1626 329585.6008 -4798.2813 -4790.1626 LINE MINIMIZER BRACKET: DX 0.000445071 0.000249636 DU -3.08557 0.937769 DUDX -14165.8 -60.2648 7898.17 PRESSURE: 868 -4870.5 -164.881 -121.93 -164.881 -4977.73 57.8589 -121.93 57.8589 -4553.61 GPRESSURE: 868 -4865.3 -171.223 -126.328 -167.244 -4968.34 61.407 -130.451 49.7933 -4537.28 ENERGY: 868 2446.1792 3593.4760 5714.4636 13.9687 -87334.9236 1079.8911 0.0000 0.0000 0.0000 -74486.9450 0.0000 -74486.9450 -74486.9450 0.0000 -4800.6110 -4790.3046 329585.6008 -4800.6110 -4790.3046 LINE MINIMIZER BRACKET: DX 0.000445071 2.49636e-05 DU -3.08557 0.0181316 DUDX -14165.8 -60.2648 733.791 PRESSURE: 869 -4868.52 -164.872 -122.082 -164.872 -4975.63 57.9643 -122.082 57.9643 -4551.38 GPRESSURE: 869 -4865.2 -171.312 -126.338 -167.293 -4968.23 61.4844 -130.388 49.9479 -4537.09 ENERGY: 869 2445.4212 3593.2405 5714.4977 13.9496 -87333.4642 1079.3967 0.0000 0.0000 0.0000 -74486.9585 0.0000 -74486.9585 -74486.9585 0.0000 -4798.5093 -4790.1723 329585.6008 -4798.5093 -4790.1723 LINE MINIMIZER BRACKET: DX 0.000445071 2.49636e-06 DU -3.08557 0.00467679 DUDX -14165.8 -60.2648 19.0989 LINE MINIMIZER REDUCING GRADIENT FROM 30629.6 TO 30.6296 PRESSURE: 870 -4927.67 -172.661 -126.194 -172.661 -5029.81 62.8961 -126.194 62.8961 -4611.4 GPRESSURE: 870 -4866.77 -180.023 -130.276 -177.33 -4968.3 65.6052 -134.914 53.4627 -4542.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2457.8897 3594.6239 5713.3831 13.7257 -87375.6926 1091.9211 0.0000 0.0000 0.0000 -74504.1490 0.0000 -74504.1490 -74504.1490 0.0000 -4856.2947 -4792.3888 329585.6008 -4856.2947 -4792.3888 PRESSURE: 871 -4994.23 -180.537 -129.937 -180.537 -5092.09 67.8455 -129.937 67.8455 -4679.52 GPRESSURE: 871 -4868.13 -188.991 -133.973 -187.626 -4968.65 69.6727 -139.243 56.9339 -4547.65 ENERGY: 871 2477.7079 3598.8653 5712.3957 13.7024 -87418.4749 1105.6577 0.0000 0.0000 0.0000 -74510.1459 0.0000 -74510.1459 -74510.1459 0.0000 -4921.9467 -4794.8107 329585.6008 -4921.9467 -4794.8107 PRESSURE: 872 -5149.57 -196.184 -136.346 -196.184 -5240.86 77.8694 -136.346 77.8694 -4839.77 GPRESSURE: 872 -4870.14 -207.311 -140.644 -208.546 -4970.04 77.6995 -147.27 63.7139 -4560.06 ENERGY: 872 2539.7206 3615.9213 5710.7801 14.2639 -87505.8583 1137.1157 0.0000 0.0000 0.0000 -74488.0568 0.0000 -74488.0568 -74488.0568 0.0000 -5076.7310 -4800.0798 329585.6008 -5076.7310 -4800.0798 LINE MINIMIZER BRACKET: DX 0.000740939 0.00148188 DU -5.99687 22.0891 DUDX -15676 -542.315 30471.9 PRESSURE: 873 -5008.41 -182.131 -130.639 -182.131 -5105.55 68.8492 -130.639 68.8492 -4694.17 GPRESSURE: 873 -4868.35 -190.823 -134.681 -189.722 -4968.79 70.4932 -140.076 57.6274 -4548.88 ENERGY: 873 2482.5596 3600.0565 5712.2129 13.7220 -87427.1225 1108.5577 0.0000 0.0000 0.0000 -74510.0137 0.0000 -74510.0137 -74510.0137 0.0000 -4936.0437 -4795.3395 329585.6008 -4936.0437 -4795.3395 LINE MINIMIZER BRACKET: DX 0.000740939 0.000148188 DU -5.99687 0.132138 DUDX -15676 -542.315 2510.25 PRESSURE: 874 -4996.89 -180.847 -130.071 -180.847 -5094.6 68.0619 -130.071 68.0619 -4682.25 GPRESSURE: 874 -4868.17 -189.345 -134.107 -188.032 -4968.66 69.855 -139.401 57.0913 -4547.87 ENERGY: 874 2478.6025 3599.0818 5712.3607 13.7055 -87420.1012 1106.2021 0.0000 0.0000 0.0000 -74510.1485 0.0000 -74510.1485 -74510.1485 0.0000 -4924.5799 -4794.9019 329585.6008 -4924.5799 -4794.9019 LINE MINIMIZER BRACKET: DX 2.80209e-05 0.000120167 DU -0.00262348 0.134762 DUDX -542.315 34.219 2510.25 PRESSURE: 875 -4996.54 -180.808 -130.049 -180.808 -5094.26 68.0432 -130.049 68.0432 -4681.88 GPRESSURE: 875 -4868.17 -189.3 -134.086 -187.98 -4968.66 69.8401 -139.376 57.0807 -4547.84 ENERGY: 875 2478.4822 3599.0526 5712.3654 13.7051 -87419.8847 1106.1291 0.0000 0.0000 0.0000 -74510.1503 0.0000 -74510.1503 -74510.1503 0.0000 -4924.2283 -4794.8913 329585.6008 -4924.2283 -4794.8913 LINE MINIMIZER BRACKET: DX 2.42708e-05 3.75003e-06 DU -0.00443577 0.00181229 DUDX -542.315 -42.9469 34.219 PRESSURE: 876 -4996.58 -180.812 -130.052 -180.812 -5094.3 68.0479 -130.052 68.0479 -4681.93 GPRESSURE: 876 -4868.18 -189.305 -134.088 -187.986 -4968.66 69.8443 -139.378 57.0845 -4547.85 ENERGY: 876 2478.4942 3599.0555 5712.3649 13.7051 -87419.9087 1106.1364 0.0000 0.0000 0.0000 -74510.1525 0.0000 -74510.1525 -74510.1525 0.0000 -4924.2661 -4794.8951 329585.6008 -4924.2661 -4794.8951 LINE MINIMIZER BRACKET: DX 3.75003e-07 3.37502e-06 DU -0.00218455 0.00399684 DUDX -42.9469 -35.2409 34.219 PRESSURE: 877 -4996.6 -180.819 -130.058 -180.819 -5094.33 68.0499 -130.058 68.0499 -4681.96 GPRESSURE: 877 -4868.17 -189.312 -134.094 -187.993 -4968.66 69.8461 -139.384 57.0859 -4547.85 ENERGY: 877 2478.5050 3599.0581 5712.3645 13.7051 -87419.9265 1106.1430 0.0000 0.0000 0.0000 -74510.1507 0.0000 -74510.1507 -74510.1507 0.0000 -4924.2958 -4794.8940 329585.6008 -4924.2958 -4794.8940 LINE MINIMIZER BRACKET: DX 3.75003e-07 3.37502e-07 DU -0.00218455 0.00184441 DUDX -42.9469 -35.2409 -28.2748 PRESSURE: 878 -4996.58 -180.812 -130.052 -180.812 -5094.3 68.0479 -130.052 68.0479 -4681.93 GPRESSURE: 878 -4868.18 -189.305 -134.088 -187.986 -4968.66 69.8443 -139.378 57.0845 -4547.85 ENERGY: 878 2478.4942 3599.0555 5712.3649 13.7051 -87419.9087 1106.1364 0.0000 0.0000 0.0000 -74510.1525 0.0000 -74510.1525 -74510.1525 0.0000 -4924.2661 -4794.8951 329585.6008 -4924.2661 -4794.8951 LINE MINIMIZER REDUCING GRADIENT FROM 47457.6 TO 47.4576 PRESSURE: 879 -4953.89 -178.175 -119.535 -178.175 -5041.92 64.4666 -119.535 64.4666 -4635.81 GPRESSURE: 879 -4853.84 -186.649 -125.402 -187.197 -4946.71 65.639 -127.799 55.7249 -4538.85 ENERGY: 879 2469.2060 3591.4534 5710.9788 12.8499 -87436.5268 1121.2588 0.0000 0.0000 0.0000 -74530.7799 0.0000 -74530.7799 -74530.7799 0.0000 -4877.2074 -4779.7976 329585.6008 -4877.2074 -4779.7976 LDB: ============= START OF LOAD BALANCING ============== 372.809 LDB: ============== END OF LOAD BALANCING =============== 372.809 LDB: =============== DONE WITH MIGRATION ================ 372.81 PRESSURE: 880 -4923.17 -175.288 -108.904 -175.288 -5001.17 61.1106 -108.904 61.1106 -4600.97 GPRESSURE: 880 -4839.95 -184.023 -116.51 -186.438 -4924.84 61.4591 -115.991 54.3937 -4529.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2471.2500 3587.1788 5709.7632 12.2458 -87453.8708 1138.3346 0.0000 0.0000 0.0000 -74535.0983 0.0000 -74535.0983 -74535.0983 0.0000 -4841.7715 -4764.9032 329585.6008 -4841.7715 -4764.9032 PRESSURE: 881 -4897.08 -169.138 -87.5293 -169.138 -4954.58 54.7491 -87.5293 54.7491 -4564.98 GPRESSURE: 881 -4812.73 -179.181 -98.1511 -185.293 -4881.26 52.8673 -91.8345 51.4594 -4512.07 ENERGY: 881 2509.5128 3588.5719 5707.8469 11.7850 -87491.1215 1179.0945 0.0000 0.0000 0.0000 -74494.3103 0.0000 -74494.3103 -74494.3103 0.0000 -4805.5435 -4735.3544 329585.6008 -4805.5435 -4735.3544 LINE MINIMIZER BRACKET: DX 0.000604053 0.00120811 DU -4.31842 40.788 DUDX -20690.1 6325.64 61683.9 PRESSURE: 882 -4929.19 -175.957 -111.359 -175.957 -5009.67 61.8312 -111.359 61.8312 -4608.1 GPRESSURE: 882 -4843.06 -184.606 -118.564 -186.583 -4929.94 62.3932 -118.734 54.6572 -4531.98 ENERGY: 882 2469.7517 3587.8839 5710.0332 12.3651 -87449.6796 1134.1421 0.0000 0.0000 0.0000 -74535.5036 0.0000 -74535.5036 -74535.5036 0.0000 -4848.9889 -4768.3266 329585.6008 -4848.9889 -4768.3266 LINE MINIMIZER BRACKET: DX 0.000462268 0.000141785 DU -4.72367 0.405247 DUDX -20690.1 -46.3432 6325.64 LINE MINIMIZER REDUCING GRADIENT FROM 48304.6 TO 48.3046 PRESSURE: 883 -4848.3 -186.11 -110.397 -186.11 -4924.71 64.279 -110.397 64.279 -4534.27 GPRESSURE: 883 -4830.89 -191.836 -116.843 -197.422 -4909.68 63.7506 -115.257 56.9212 -4526.25 ENERGY: 883 2448.8646 3579.1730 5708.8322 11.8598 -87454.2050 1150.2673 0.0000 0.0000 0.0000 -74555.2081 0.0000 -74555.2081 -74555.2081 0.0000 -4769.0950 -4755.6065 329585.6008 -4769.0950 -4755.6065 PRESSURE: 884 -4779.06 -196.557 -109.084 -196.557 -4852.39 66.9981 -109.084 66.9981 -4472.83 GPRESSURE: 884 -4818.52 -199.604 -114.743 -208.743 -4890.11 65.3451 -111.412 59.4093 -4521.11 ENERGY: 884 2441.1017 3574.2008 5707.8461 11.6931 -87459.4390 1168.5166 0.0000 0.0000 0.0000 -74556.0808 0.0000 -74556.0808 -74556.0808 0.0000 -4701.4248 -4743.2435 329585.6008 -4701.4248 -4743.2435 PRESSURE: 885 -4675.06 -217.961 -105.503 -217.961 -4744.77 72.9694 -105.503 72.9694 -4386.25 GPRESSURE: 885 -4792.37 -216.315 -109.378 -232.4 -4852.04 68.9079 -102.639 64.8139 -4511.6 ENERGY: 885 2465.2820 3575.5578 5706.5516 12.3948 -87472.0955 1212.2720 0.0000 0.0000 0.0000 -74500.0373 0.0000 -74500.0373 -74500.0373 0.0000 -4602.0280 -4718.6714 329585.6008 -4602.0280 -4718.6714 LINE MINIMIZER BRACKET: DX 0.000598802 0.0011976 DU -0.872681 56.0435 DUDX -17146.6 14445.3 79576 PRESSURE: 886 -4809.09 -191.823 -109.761 -191.823 -4883.64 65.7275 -109.761 65.7275 -4499.15 GPRESSURE: 886 -4824.2 -196.05 -115.783 -203.59 -4898.89 64.5936 -113.24 58.2445 -4523.32 ENERGY: 886 2442.9975 3575.9944 5708.2668 11.7265 -87456.9516 1159.9523 0.0000 0.0000 0.0000 -74558.0141 0.0000 -74558.0141 -74558.0141 0.0000 -4730.6296 -4748.8021 329585.6008 -4730.6296 -4748.8021 LINE MINIMIZER BRACKET: DX 0.000326839 0.000271963 DU -2.80598 1.9333 DUDX -17146.6 33.6528 14445.3 LINE MINIMIZER REDUCING GRADIENT FROM 41687.9 TO 41.6879 PRESSURE: 887 -4794.74 -194.114 -111.852 -194.114 -4868.28 67.3431 -111.852 67.3431 -4487.56 GPRESSURE: 887 -4803.42 -195.08 -112.957 -206.299 -4874.46 66.763 -112.202 61.2306 -4501.99 ENERGY: 887 2441.8536 3576.6711 5707.0164 11.5795 -87490.1705 1175.7176 0.0000 0.0000 0.0000 -74577.3323 0.0000 -74577.3323 -74577.3323 0.0000 -4716.8601 -4726.6276 329585.6008 -4716.8601 -4726.6276 PRESSURE: 888 -4790.93 -196.089 -113.884 -196.089 -4863.77 68.7574 -113.884 68.7574 -4486.09 GPRESSURE: 888 -4782.93 -194.019 -110.029 -208.836 -4850.29 68.7207 -111.088 63.9659 -4480.64 ENERGY: 888 2449.5801 3580.9301 5706.0627 11.8320 -87524.1171 1193.2988 0.0000 0.0000 0.0000 -74582.4134 0.0000 -74582.4134 -74582.4134 0.0000 -4713.5978 -4704.6189 329585.6008 -4713.5978 -4704.6189 PRESSURE: 889 -4813.27 -198.599 -117.77 -198.599 -4886.65 71.2788 -117.77 71.2788 -4513.68 GPRESSURE: 889 -4741.08 -191.064 -103.686 -212.783 -4801.93 72.2768 -108.514 68.9913 -4437.87 ENERGY: 889 2491.7964 3600.1653 5704.9853 13.5695 -87594.0853 1234.5728 0.0000 0.0000 0.0000 -74548.9959 0.0000 -74548.9959 -74548.9959 0.0000 -4737.8654 -4660.2921 329585.6008 -4737.8654 -4660.2921 LINE MINIMIZER BRACKET: DX 0.000636466 0.00127293 DU -5.08106 33.4175 DUDX -19321.9 3344.43 49611.3 PRESSURE: 890 -4790.88 -195.819 -113.636 -195.819 -4863.77 68.5518 -113.636 68.5518 -4485.69 GPRESSURE: 890 -4785.99 -194.184 -110.522 -208.474 -4853.86 68.4337 -111.307 63.5667 -4483.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2447.8809 3580.0763 5706.1840 11.7692 -87519.0799 1190.5833 0.0000 0.0000 0.0000 -74582.5864 0.0000 -74582.5864 -74582.5864 0.0000 -4713.4469 -4707.8860 329585.6008 -4713.4469 -4707.8860 LINE MINIMIZER BRACKET: DX 0.000542509 9.39565e-05 DU -5.25404 0.172983 DUDX -19321.9 -17.8131 3344.43 LINE MINIMIZER REDUCING GRADIENT FROM 35274.2 TO 35.2742 PRESSURE: 891 -4835.05 -194.752 -110.129 -194.752 -4900.08 65.2215 -110.129 65.2215 -4502.19 GPRESSURE: 891 -4781.6 -194.651 -100.707 -205.437 -4846.8 64.55 -103.655 62.524 -4459.93 ENERGY: 891 2463.4264 3585.2306 5704.7607 11.5532 -87571.0295 1206.3726 0.0000 0.0000 0.0000 -74599.6860 0.0000 -74599.6860 -74599.6860 0.0000 -4745.7744 -4696.1097 329585.6008 -4745.7744 -4696.1097 PRESSURE: 892 -4887.67 -193.406 -106.861 -193.406 -4945.6 61.9997 -106.861 61.9997 -4528.14 GPRESSURE: 892 -4776.91 -194.934 -90.8482 -202.17 -4840.05 60.8589 -96.0579 61.6483 -4436.9 ENERGY: 892 2488.0794 3593.8907 5703.5289 11.5705 -87623.5007 1223.6245 0.0000 0.0000 0.0000 -74602.8066 0.0000 -74602.8066 -74602.8066 0.0000 -4787.1405 -4684.6176 329585.6008 -4787.1405 -4684.6176 PRESSURE: 893 -5018.08 -189.864 -101.011 -189.864 -5063.48 55.6912 -101.011 55.6912 -4607.65 GPRESSURE: 893 -4766.3 -194.861 -70.9471 -194.765 -4826.59 53.8393 -80.927 60.2278 -4392.54 ENERGY: 893 2564.9751 3621.6971 5701.5433 12.3124 -87729.8426 1262.9662 0.0000 0.0000 0.0000 -74566.3484 0.0000 -74566.3484 -74566.3484 0.0000 -4896.4008 -4661.8123 329585.6008 -4896.4008 -4661.8123 LINE MINIMIZER BRACKET: DX 0.000680454 0.00136091 DU -3.12061 36.4582 DUDX -14817.4 5811.25 47839.8 PRESSURE: 894 -4872.07 -193.82 -107.69 -193.82 -4931.93 62.8558 -107.69 62.8558 -4520.05 GPRESSURE: 894 -4778.21 -194.884 -93.547 -203.119 -4841.88 61.836 -98.1153 61.8418 -4443.35 ENERGY: 894 2480.2700 3591.1181 5703.8552 11.5420 -87608.7903 1218.6501 0.0000 0.0000 0.0000 -74603.3548 0.0000 -74603.3548 -74603.3548 0.0000 -4774.6823 -4687.8138 329585.6008 -4774.6823 -4687.8138 LINE MINIMIZER BRACKET: DX 0.000490295 0.000190159 DU -3.66878 0.548165 DUDX -14817.4 27.0795 5811.25 LINE MINIMIZER REDUCING GRADIENT FROM 38657.6 TO 38.6576 PRESSURE: 895 -4840.5 -191.194 -114.408 -191.194 -4906.15 65.0181 -114.408 65.0181 -4517.38 GPRESSURE: 895 -4767.06 -194.463 -99.311 -198.178 -4836.17 60.9835 -103.93 62.2995 -4451.17 ENERGY: 895 2474.7851 3593.9598 5702.1230 11.5980 -87637.1805 1234.1662 0.0000 0.0000 0.0000 -74620.5483 0.0000 -74620.5483 -74620.5483 0.0000 -4754.6806 -4684.8022 329585.6008 -4754.6806 -4684.8022 PRESSURE: 896 -4818.3 -187.969 -121.196 -187.969 -4890.38 67.3194 -121.196 67.3194 -4524.87 GPRESSURE: 896 -4755.73 -193.478 -104.91 -192.658 -4830.77 60.2336 -109.657 62.8452 -4459.8 ENERGY: 896 2479.1590 3600.3582 5700.6031 12.0165 -87666.0255 1251.2606 0.0000 0.0000 0.0000 -74622.6282 0.0000 -74622.6282 -74622.6282 0.0000 -4744.5165 -4682.1014 329585.6008 -4744.5165 -4682.1014 PRESSURE: 897 -4801.82 -180.477 -135.046 -180.477 -4888.46 72.825 -135.046 72.825 -4570.25 GPRESSURE: 897 -4732.25 -190.451 -115.678 -180.466 -4820.3 59.5461 -120.928 64.6737 -4479.45 ENERGY: 897 2517.5681 3623.8419 5698.2252 13.9848 -87725.2432 1290.6113 0.0000 0.0000 0.0000 -74581.0119 0.0000 -74581.0119 -74581.0119 0.0000 -4753.5097 -4677.3325 329585.6008 -4753.5097 -4677.3325 LINE MINIMIZER BRACKET: DX 0.000638943 0.00127789 DU -2.07993 41.6163 DUDX -15174.7 8485.74 56628.7 PRESSURE: 898 -4825.14 -189.143 -118.732 -189.143 -4894.88 66.4686 -118.732 66.4686 -4521.02 GPRESSURE: 898 -4759.75 -193.837 -102.905 -194.665 -4832.64 60.4881 -107.594 62.6349 -4456.61 ENERGY: 898 2476.4408 3597.6353 5701.1272 11.8227 -87655.5060 1244.8949 0.0000 0.0000 0.0000 -74623.5851 0.0000 -74623.5851 -74623.5851 0.0000 -4747.0093 -4683.0004 329585.6008 -4747.0093 -4683.0004 LINE MINIMIZER BRACKET: DX 0.000408047 0.000230896 DU -3.03679 0.956858 DUDX -15174.7 -90.148 8485.74 PRESSURE: 899 -4824.41 -189.033 -118.973 -189.033 -4894.36 66.5288 -118.973 66.5288 -4521.31 GPRESSURE: 899 -4759.36 -193.809 -103.1 -194.473 -4832.44 60.4365 -107.795 62.6298 -4456.9 ENERGY: 899 2476.6547 3597.8867 5701.0735 11.8399 -87656.5470 1245.5217 0.0000 0.0000 0.0000 -74623.5705 0.0000 -74623.5705 -74623.5705 0.0000 -4746.6928 -4682.9002 329585.6008 -4746.6928 -4682.9002 LINE MINIMIZER BRACKET: DX 0.000408047 2.30896e-05 DU -3.03679 0.0146055 DUDX -15174.7 -90.148 765.93 PRESSURE: 900 -4825.07 -189.129 -118.758 -189.129 -4894.82 66.4693 -118.758 66.4693 -4521.04 GPRESSURE: 900 -4759.71 -193.832 -102.927 -194.643 -4832.62 60.478 -107.616 62.6291 -4456.64 TIMING: 900 CPU: 356.185, 0.385781/step Wall: 356.185, 0.385781/step, 0.3322 hours remaining, 2553.117188 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 2476.4616 3597.6602 5701.1218 11.8244 -87655.6106 1244.9575 0.0000 0.0000 0.0000 -74623.5850 0.0000 -74623.5850 -74623.5850 0.0000 -4746.9777 -4682.9911 329585.6008 -4746.9777 -4682.9911 LINE MINIMIZER BRACKET: DX 0.000408047 2.30896e-06 DU -3.03679 5.76241e-05 DUDX -15174.7 -90.148 -4.64074 PRESSURE: 901 -4825.14 -189.143 -118.732 -189.143 -4894.88 66.4686 -118.732 66.4686 -4521.02 GPRESSURE: 901 -4759.75 -193.837 -102.905 -194.665 -4832.64 60.4881 -107.594 62.6349 -4456.61 ENERGY: 901 2476.4408 3597.6353 5701.1272 11.8227 -87655.5060 1244.8949 0.0000 0.0000 0.0000 -74623.5851 0.0000 -74623.5851 -74623.5851 0.0000 -4747.0093 -4683.0004 329585.6008 -4747.0093 -4683.0004 LINE MINIMIZER REDUCING GRADIENT FROM 37802.7 TO 37.8027 PRESSURE: 902 -4745.03 -188.097 -113.767 -188.097 -4806.39 64.7159 -113.767 64.7159 -4437.93 GPRESSURE: 902 -4752.49 -192.589 -106.467 -192.695 -4811.91 59.2234 -107.837 61.3012 -4436.72 ENERGY: 902 2454.1459 3596.3495 5699.2853 12.2071 -87661.3485 1258.5319 0.0000 0.0000 0.0000 -74640.8288 0.0000 -74640.8288 -74640.8288 0.0000 -4663.1153 -4667.0371 329585.6008 -4663.1153 -4667.0371 PRESSURE: 903 -4674.76 -186.85 -108.907 -186.85 -4727.96 62.9442 -108.907 62.9442 -4364.57 GPRESSURE: 903 -4745.52 -191.131 -109.773 -190.494 -4791.56 58.0259 -107.854 60.0636 -4417.37 ENERGY: 903 2440.3744 3598.5333 5697.6718 13.0367 -87667.7796 1273.6890 0.0000 0.0000 0.0000 -74644.4744 0.0000 -74644.4744 -74644.4744 0.0000 -4589.0997 -4651.4838 329585.6008 -4589.0997 -4651.4838 PRESSURE: 904 -4562.87 -183.581 -99.8512 -183.581 -4600.9 59.1088 -99.8512 59.1088 -4245.71 GPRESSURE: 904 -4731.61 -187.329 -116.023 -185.095 -4751.46 55.6232 -107.56 57.6346 -4378.93 ENERGY: 904 2438.2909 3613.3180 5695.0888 16.0273 -87681.9130 1308.8809 0.0000 0.0000 0.0000 -74610.3072 0.0000 -74610.3072 -74610.3072 0.0000 -4469.8281 -4620.6669 329585.6008 -4469.8281 -4620.6669 LINE MINIMIZER BRACKET: DX 0.000640644 0.00128129 DU -3.64557 34.1672 DUDX -16379.8 5063.45 48266.9 PRESSURE: 905 -4690.39 -187.172 -110.032 -187.172 -4745.47 63.3383 -110.032 63.3383 -4380.95 GPRESSURE: 905 -4747.1 -191.505 -109.004 -191.045 -4796.27 58.2769 -107.862 60.3271 -4421.86 ENERGY: 905 2442.8520 3597.7069 5698.0315 12.8013 -87666.1824 1269.9800 0.0000 0.0000 0.0000 -74644.8107 0.0000 -74644.8107 -74644.8107 0.0000 -4605.6038 -4655.0775 329585.6008 -4605.6038 -4655.0775 LINE MINIMIZER BRACKET: DX 0.000489821 0.000150822 DU -3.98189 0.33632 DUDX -16379.8 10.3903 5063.45 LINE MINIMIZER REDUCING GRADIENT FROM 37080.1 TO 37.0801 PRESSURE: 906 -4689.03 -194.226 -104.662 -194.226 -4744.47 68.7588 -104.662 68.7588 -4372.9 GPRESSURE: 906 -4745.55 -200.002 -105.958 -197.172 -4791.34 61.3997 -102.135 65.395 -4416.72 ENERGY: 906 2441.7299 3596.9861 5696.5728 12.9663 -87696.2917 1284.9390 0.0000 0.0000 0.0000 -74663.0975 0.0000 -74663.0975 -74663.0975 0.0000 -4602.1345 -4651.2049 329585.6008 -4602.1345 -4651.2049 PRESSURE: 907 -4697.14 -200.998 -99.7176 -200.998 -4752.49 73.9931 -99.7176 73.9931 -4373.76 GPRESSURE: 907 -4744.03 -208.363 -102.937 -203.135 -4785.93 64.3424 -96.4456 70.2947 -4411.51 ENERGY: 907 2447.4522 3598.9401 5695.2407 13.2658 -87726.7779 1301.3687 0.0000 0.0000 0.0000 -74670.5105 0.0000 -74670.5105 -74670.5105 0.0000 -4607.7974 -4647.1574 329585.6008 -4607.7974 -4647.1574 PRESSURE: 908 -4741.47 -213.87 -91.0318 -213.87 -4796.23 84.4845 -91.0318 84.4845 -4403.13 GPRESSURE: 908 -4740.85 -224.767 -96.9723 -214.629 -4774.13 70.2382 -85.09 80.1137 -4401.73 ENERGY: 908 2479.5991 3610.8776 5692.9568 14.2592 -87789.4575 1338.9303 0.0000 0.0000 0.0000 -74652.8346 0.0000 -74652.8346 -74652.8346 0.0000 -4646.9407 -4638.9055 329585.6008 -4646.9407 -4638.9055 LINE MINIMIZER BRACKET: DX 0.000637747 0.00127549 DU -7.41296 17.6759 DUDX -20232.3 -3265.33 31330.9 PRESSURE: 909 -4699.89 -202.344 -98.7537 -202.344 -4755.28 75.0494 -98.7537 75.0494 -4375.07 GPRESSURE: 909 -4743.71 -210.046 -102.31 -204.332 -4784.89 64.9418 -95.284 71.2849 -4410.53 ENERGY: 909 2449.4203 3599.6519 5694.9894 13.3416 -87732.9707 1304.8371 0.0000 0.0000 0.0000 -74670.7304 0.0000 -74670.7304 -74670.7304 0.0000 -4610.0794 -4646.3788 329585.6008 -4610.0794 -4646.3788 LINE MINIMIZER BRACKET: DX 0.000127549 0.00114794 DU -0.219891 17.8958 DUDX -3265.33 148.26 31330.9 PRESSURE: 910 -4699.6 -202.199 -98.8651 -202.199 -4754.98 74.9476 -98.8651 74.9476 -4374.94 GPRESSURE: 910 -4743.75 -209.867 -102.389 -204.202 -4784.99 64.8858 -95.4169 71.1902 -4410.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2449.2111 3599.5759 5695.0143 13.3338 -87732.3563 1304.4875 0.0000 0.0000 0.0000 -74670.7337 0.0000 -74670.7337 -74670.7337 0.0000 -4609.8414 -4646.4640 329585.6008 -4609.8414 -4646.4640 LINE MINIMIZER BRACKET: DX 0.000114794 1.27549e-05 DU -0.223203 0.00331182 DUDX -3265.33 -193.355 148.26 PRESSURE: 911 -4699.67 -202.225 -98.8423 -202.225 -4755.05 74.9692 -98.8423 74.9692 -4374.97 GPRESSURE: 911 -4743.75 -209.901 -102.373 -204.224 -4784.98 64.8974 -95.3896 71.2109 -4410.63 ENERGY: 911 2449.2555 3599.5921 5695.0090 13.3354 -87732.4903 1304.5620 0.0000 0.0000 0.0000 -74670.7363 0.0000 -74670.7363 -74670.7363 0.0000 -4609.8953 -4646.4496 329585.6008 -4609.8953 -4646.4496 LINE MINIMIZER BRACKET: DX 2.72208e-06 1.00329e-05 DU -0.00257193 0.00588374 DUDX -193.355 -120.611 148.26 PRESSURE: 912 -4699.68 -202.242 -98.8341 -202.242 -4755.06 74.973 -98.8341 74.973 -4374.98 GPRESSURE: 912 -4743.74 -209.92 -102.367 -204.24 -4784.96 64.8983 -95.3797 71.2138 -4410.62 ENERGY: 912 2449.2719 3599.5980 5695.0071 13.3361 -87732.5343 1304.5895 0.0000 0.0000 0.0000 -74670.7318 0.0000 -74670.7318 -74670.7318 0.0000 -4609.9089 -4646.4380 329585.6008 -4609.9089 -4646.4380 LINE MINIMIZER BRACKET: DX 2.72208e-06 1.00329e-06 DU -0.00257193 0.0044803 DUDX -193.355 -120.611 -93.7051 PRESSURE: 913 -4699.67 -202.225 -98.8423 -202.225 -4755.05 74.9692 -98.8423 74.9692 -4374.97 GPRESSURE: 913 -4743.75 -209.901 -102.373 -204.224 -4784.98 64.8974 -95.3896 71.2109 -4410.63 ENERGY: 913 2449.2555 3599.5921 5695.0090 13.3354 -87732.4903 1304.5620 0.0000 0.0000 0.0000 -74670.7363 0.0000 -74670.7363 -74670.7363 0.0000 -4609.8953 -4646.4496 329585.6008 -4609.8953 -4646.4496 LINE MINIMIZER REDUCING GRADIENT FROM 43887.2 TO 43.8872 PRESSURE: 914 -4744.4 -195.032 -93.4091 -195.032 -4790.56 71.9883 -93.4091 71.9883 -4444.75 GPRESSURE: 914 -4732.88 -202.615 -97.5163 -195.072 -4765.57 63.9268 -91.1766 71.1014 -4422.76 ENERGY: 914 2464.3706 3600.5301 5693.6330 12.8611 -87782.2279 1322.0788 0.0000 0.0000 0.0000 -74688.7543 0.0000 -74688.7543 -74688.7543 0.0000 -4659.9026 -4640.4045 329585.6008 -4659.9026 -4640.4045 PRESSURE: 915 -4800.33 -187.777 -88.6067 -187.777 -4837.42 68.7657 -88.6067 68.7657 -4525.53 GPRESSURE: 915 -4722.19 -195.28 -92.9479 -185.849 -4746.35 62.8028 -87.2951 70.8273 -4435.51 ENERGY: 915 2489.6594 3604.5988 5692.4541 12.6629 -87832.5675 1341.4464 0.0000 0.0000 0.0000 -74691.7460 0.0000 -74691.7460 -74691.7460 0.0000 -4721.0945 -4634.6837 329585.6008 -4721.0945 -4634.6837 PRESSURE: 916 -4945.55 -173.071 -80.9838 -173.071 -4964.52 61.5544 -80.9838 61.5544 -4719.15 GPRESSURE: 916 -4701.13 -180.298 -84.8807 -167.055 -4707.61 60.0203 -80.6211 69.7538 -4461.8 ENERGY: 916 2571.2372 3622.1828 5690.6643 13.0822 -87934.8058 1386.1347 0.0000 0.0000 0.0000 -74651.5047 0.0000 -74651.5047 -74651.5047 0.0000 -4876.4075 -4623.5146 329585.6008 -4876.4075 -4623.5146 LINE MINIMIZER BRACKET: DX 0.000581022 0.00116204 DU -2.99175 40.2414 DUDX -18084.3 8020.89 61577 PRESSURE: 917 -4782.15 -189.98 -89.9966 -189.98 -4821.97 69.7617 -89.9966 69.7617 -4499.77 GPRESSURE: 917 -4725.46 -197.509 -94.3015 -188.652 -4752.2 63.148 -88.4352 70.9153 -4431.57 ENERGY: 917 2480.8758 3603.0275 5692.7925 12.6942 -87817.1901 1335.3472 0.0000 0.0000 0.0000 -74692.4528 0.0000 -74692.4528 -74692.4528 0.0000 -4701.2993 -4636.4115 329585.6008 -4701.2993 -4636.4115 LINE MINIMIZER BRACKET: DX 0.000404093 0.000176929 DU -3.69859 0.706838 DUDX -18084.3 32.7074 8020.89 LINE MINIMIZER REDUCING GRADIENT FROM 44669.3 TO 44.6693 PRESSURE: 918 -4793.82 -188.054 -86.9159 -188.054 -4825.47 66.6663 -86.9159 66.6663 -4492.67 GPRESSURE: 918 -4725.47 -193.634 -94.6879 -184.113 -4746.25 65.3418 -91.5031 72.3899 -4410.56 ENERGY: 918 2483.0837 3599.4309 5691.3906 12.2778 -87847.5344 1351.9990 0.0000 0.0000 0.0000 -74709.3524 0.0000 -74709.3524 -74709.3524 0.0000 -4703.9872 -4627.4287 329585.6008 -4703.9872 -4627.4287 PRESSURE: 919 -4817.12 -185.745 -83.8975 -185.745 -4840.92 63.5332 -83.8975 63.5332 -4497.16 GPRESSURE: 919 -4725.64 -189.451 -94.9352 -179.275 -4740.46 67.4859 -94.4125 73.7856 -4390.21 ENERGY: 919 2496.7625 3599.6526 5690.2363 12.2577 -87878.3876 1370.5588 0.0000 0.0000 0.0000 -74708.9198 0.0000 -74708.9198 -74708.9198 0.0000 -4718.3991 -4618.7702 329585.6008 -4718.3991 -4618.7702 LINE MINIMIZER BRACKET: DX 0.000571228 0.000571228 DU -16.8995 0.432553 DUDX -44669.3 -14492.3 15888.8 PRESSURE: 920 -4803.52 -186.977 -85.4491 -186.977 -4831.29 65.2681 -85.4491 65.2681 -4493.41 GPRESSURE: 920 -4725.61 -191.656 -94.8012 -181.823 -4743.45 66.4543 -92.8834 73.146 -4400.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2488.1502 3599.0590 5690.8121 12.2199 -87862.1573 1360.5747 0.0000 0.0000 0.0000 -74711.3414 0.0000 -74711.3414 -74711.3414 0.0000 -4709.4081 -4623.3088 329585.6008 -4709.4081 -4623.3088 LINE MINIMIZER BRACKET: DX 0.000271432 0.000299797 DU -1.98907 2.42163 DUDX -14492.3 -89.6729 15888.8 PRESSURE: 921 -4804.75 -186.854 -85.2823 -186.854 -4832.09 65.1018 -85.2823 65.1018 -4493.57 GPRESSURE: 921 -4725.63 -191.437 -94.8046 -181.567 -4743.13 66.5648 -93.0271 73.2185 -4399.72 ENERGY: 921 2488.8688 3599.0709 5690.7516 12.2189 -87863.7529 1361.5487 0.0000 0.0000 0.0000 -74711.2941 0.0000 -74711.2941 -74711.2941 0.0000 -4710.1378 -4622.8263 329585.6008 -4710.1378 -4622.8263 LINE MINIMIZER BRACKET: DX 0.000271432 2.99797e-05 DU -1.98907 0.0473745 DUDX -14492.3 -89.6729 1505.01 PRESSURE: 922 -4803.64 -186.963 -85.4329 -186.963 -4831.37 65.2585 -85.4329 65.2585 -4493.42 GPRESSURE: 922 -4725.61 -191.633 -94.8027 -181.795 -4743.42 66.4723 -92.8978 73.1599 -4400.74 ENERGY: 922 2488.2206 3599.0597 5690.8060 12.2198 -87862.3146 1360.6718 0.0000 0.0000 0.0000 -74711.3367 0.0000 -74711.3367 -74711.3367 0.0000 -4709.4771 -4623.2580 329585.6008 -4709.4771 -4623.2580 LINE MINIMIZER BRACKET: DX 0.000271432 2.99797e-06 DU -1.98907 0.00476273 DUDX -14492.3 -89.6729 69.8499 PRESSURE: 923 -4803.53 -186.975 -85.4476 -186.975 -4831.3 65.2665 -85.4476 65.2665 -4493.41 GPRESSURE: 923 -4725.61 -191.654 -94.8013 -181.82 -4743.45 66.4554 -92.885 73.1467 -4400.85 ENERGY: 923 2488.1572 3599.0591 5690.8115 12.2199 -87862.1735 1360.5844 0.0000 0.0000 0.0000 -74711.3414 0.0000 -74711.3414 -74711.3414 0.0000 -4709.4155 -4623.3043 329585.6008 -4709.4155 -4623.3043 LINE MINIMIZER BRACKET: DX 0.000271432 2.99797e-07 DU -1.98907 4.00425e-05 DUDX -14492.3 -89.6729 -73.7328 PRESSURE: 924 -4803.52 -186.977 -85.4491 -186.977 -4831.29 65.2681 -85.4491 65.2681 -4493.41 GPRESSURE: 924 -4725.61 -191.656 -94.8012 -181.823 -4743.45 66.4543 -92.8834 73.146 -4400.86 ENERGY: 924 2488.1502 3599.0590 5690.8121 12.2199 -87862.1573 1360.5747 0.0000 0.0000 0.0000 -74711.3414 0.0000 -74711.3414 -74711.3414 0.0000 -4709.4081 -4623.3088 329585.6008 -4709.4081 -4623.3088 LINE MINIMIZER REDUCING GRADIENT FROM 27741.3 TO 27.7413 PRESSURE: 925 -4761.25 -184.905 -84.8536 -184.905 -4789.8 67.9771 -84.8536 67.9771 -4448.78 GPRESSURE: 925 -4721.42 -189.778 -93.942 -179.183 -4739.04 67.3288 -92.1793 75.1181 -4393.17 ENERGY: 925 2475.8272 3593.8738 5690.1207 12.1066 -87857.9197 1366.0795 0.0000 0.0000 0.0000 -74719.9120 0.0000 -74719.9120 -74719.9120 0.0000 -4666.6103 -4617.8758 329585.6008 -4666.6103 -4617.8758 PRESSURE: 926 -4720.93 -182.849 -84.2533 -182.849 -4750.19 70.7286 -84.2533 70.7286 -4406.27 GPRESSURE: 926 -4717.34 -187.92 -93.0204 -176.572 -4734.72 68.2522 -91.4143 77.1375 -4385.86 ENERGY: 926 2465.0768 3589.3949 5689.4680 12.0311 -87853.8809 1371.8556 0.0000 0.0000 0.0000 -74726.0544 0.0000 -74726.0544 -74726.0544 0.0000 -4625.7998 -4612.6384 329585.6008 -4625.7998 -4612.6384 PRESSURE: 927 -4645.72 -178.662 -83.4151 -178.662 -4676.37 76.3347 -83.4151 76.3347 -4326.56 GPRESSURE: 927 -4709.16 -184.168 -91.3534 -171.316 -4726.01 70.209 -90.0671 81.2818 -4371.29 ENERGY: 927 2448.2677 3582.5583 5688.2767 11.9931 -87845.9092 1384.2368 0.0000 0.0000 0.0000 -74730.5767 0.0000 -74730.5767 -74730.5767 0.0000 -4549.5497 -4602.1537 329585.6008 -4549.5497 -4602.1537 PRESSURE: 928 -4517.51 -169.73 -82.8317 -169.73 -4550.34 87.6438 -82.8317 87.6438 -4189.55 GPRESSURE: 928 -4693.15 -176.231 -88.4389 -160.385 -4708.49 74.2934 -87.7794 89.7121 -4343.61 ENERGY: 928 2433.2897 3577.3811 5686.3407 12.3634 -87831.0028 1412.4375 0.0000 0.0000 0.0000 -74709.1905 0.0000 -74709.1905 -74709.1905 0.0000 -4419.1343 -4581.7494 329585.6008 -4419.1343 -4581.7494 LINE MINIMIZER BRACKET: DX 0.000714985 0.00142997 DU -4.52229 21.3861 DUDX -13492.1 726.93 29198.1 PRESSURE: 929 -4652.89 -179.057 -83.4822 -179.057 -4683.43 75.7797 -83.4822 75.7797 -4334.18 GPRESSURE: 929 -4709.96 -184.518 -91.5159 -171.813 -4726.88 70.0164 -90.194 80.8712 -4372.71 ENERGY: 929 2449.6681 3583.1146 5688.3890 11.9902 -87846.6850 1382.9482 0.0000 0.0000 0.0000 -74730.5749 0.0000 -74730.5749 -74730.5749 0.0000 -4556.8354 -4603.1861 329585.6008 -4556.8354 -4603.1861 LINE MINIMIZER BRACKET: DX 7.14985e-05 0.00142997 DU -0.0017363 21.3861 DUDX -694.288 726.93 29198.1 LINE MINIMIZER REDUCING GRADIENT FROM 35162 TO 35.162 PRESSURE: 930 -4647.89 -179.667 -82.9667 -179.667 -4674.52 71.0079 -82.9667 71.0079 -4343.3 GPRESSURE: 930 -4699.94 -188.593 -88.6524 -173.887 -4715.66 64.0223 -85.852 75.0362 -4379.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2448.7488 3580.5740 5686.9867 11.8065 -87871.7166 1396.6129 0.0000 0.0000 0.0000 -74746.9877 0.0000 -74746.9877 -74746.9877 0.0000 -4555.2329 -4598.4338 329585.6008 -4555.2329 -4598.4338 PRESSURE: 931 -4651.81 -180.06 -82.5042 -180.06 -4674.49 66.1927 -82.5042 66.1927 -4361.42 GPRESSURE: 931 -4690.2 -192.517 -85.6372 -175.788 -4704.74 58.0001 -81.3698 69.1685 -4387.48 ENERGY: 931 2455.1221 3580.6045 5685.7337 11.8176 -87897.2588 1411.5803 0.0000 0.0000 0.0000 -74752.4007 0.0000 -74752.4007 -74752.4007 0.0000 -4562.5728 -4594.1369 329585.6008 -4562.5728 -4594.1369 PRESSURE: 932 -4685.87 -180.402 -82.0494 -180.402 -4700.71 56.0047 -82.0494 56.0047 -4423.85 GPRESSURE: 932 -4670.83 -200.065 -79.5326 -179.287 -4683.44 45.5078 -72.3557 56.9497 -4404.53 ENERGY: 932 2489.9665 3588.3816 5683.6854 12.4516 -87949.4933 1445.6156 0.0000 0.0000 0.0000 -74729.3927 0.0000 -74729.3927 -74729.3927 0.0000 -4603.4787 -4586.2651 329585.6008 -4603.4787 -4586.2651 LINE MINIMIZER BRACKET: DX 0.000627051 0.0012541 DU -5.413 23.008 DUDX -17466.6 368.858 36677.7 PRESSURE: 933 -4651.04 -180.034 -82.5672 -180.034 -4674.15 66.6754 -82.5672 66.6754 -4359.22 GPRESSURE: 933 -4691.18 -192.135 -85.9649 -175.61 -4705.87 58.6032 -81.8416 69.755 -4386.69 ENERGY: 933 2454.1554 3580.4858 5685.8522 11.8076 -87894.7094 1410.0236 0.0000 0.0000 0.0000 -74752.3848 0.0000 -74752.3848 -74752.3848 0.0000 -4561.4699 -4594.5796 329585.6008 -4561.4699 -4594.5796 LINE MINIMIZER BRACKET: DX 6.27051e-05 0.0012541 DU -0.0158121 23.008 DUDX -1422.52 368.858 36677.7 PRESSURE: 934 -4651.55 -180.065 -82.519 -180.065 -4674.37 66.3502 -82.519 66.3502 -4360.74 GPRESSURE: 934 -4690.47 -192.416 -85.7318 -175.748 -4705.06 58.1934 -81.5065 69.3573 -4387.22 ENERGY: 934 2454.8273 3580.5666 5685.7687 11.8144 -87896.4871 1411.1166 0.0000 0.0000 0.0000 -74752.3935 0.0000 -74752.3935 -74752.3935 0.0000 -4562.2195 -4594.2518 329585.6008 -4562.2195 -4594.2518 LINE MINIMIZER BRACKET: DX 1.86219e-05 0.0012541 DU -0.00720046 23.008 DUDX -163.247 368.858 36677.7 PRESSURE: 935 -4651.75 -180.062 -82.519 -180.062 -4674.46 66.2339 -82.519 66.2339 -4361.26 GPRESSURE: 935 -4690.26 -192.492 -85.6714 -175.779 -4704.81 58.05 -81.4147 69.2169 -4387.42 ENERGY: 935 2455.0495 3580.5950 5685.7422 11.8168 -87897.0710 1411.4670 0.0000 0.0000 0.0000 -74752.4005 0.0000 -74752.4005 -74752.4005 0.0000 -4562.4866 -4594.1656 329585.6008 -4562.4866 -4594.1656 LINE MINIMIZER BRACKET: DX 4.54575e-06 0.0012541 DU -0.000189711 23.008 DUDX 239.052 368.858 36677.7 PRESSURE: 936 -4651.81 -180.06 -82.5042 -180.06 -4674.49 66.1927 -82.5042 66.1927 -4361.42 GPRESSURE: 936 -4690.2 -192.517 -85.6372 -175.788 -4704.74 58.0001 -81.3698 69.1685 -4387.48 ENERGY: 936 2455.1221 3580.6045 5685.7337 11.8176 -87897.2588 1411.5803 0.0000 0.0000 0.0000 -74752.4007 0.0000 -74752.4007 -74752.4007 0.0000 -4562.5728 -4594.1369 329585.6008 -4562.5728 -4594.1369 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 45686 TO 45.686 PRESSURE: 937 -5205.6 -142.679 -151.009 -142.679 -5173.1 110.463 -151.009 110.463 -4548.85 GPRESSURE: 937 -4825.24 -142.969 -165.864 -156.79 -4826.87 154.988 -172.29 136.804 -4206.97 ENERGY: 937 3004.0516 3703.0033 5687.4905 13.8002 -88116.5172 1398.3907 0.0000 0.0000 0.0000 -74309.7810 0.0000 -74309.7810 -74309.7810 0.0000 -4975.8484 -4619.6920 329585.6008 -4975.8484 -4619.6920 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 442.62 DUDX -45686 -45686 261260 PRESSURE: 938 -4721.56 -174.259 -90.1698 -174.259 -4741.33 71.9462 -90.1698 71.9462 -4372.49 GPRESSURE: 938 -4701.12 -184.729 -95.4007 -172.597 -4718.69 71.5666 -92.7207 78.2548 -4348.16 ENERGY: 938 2472.0833 3585.3227 5685.6446 11.6721 -87929.8145 1408.8064 0.0000 0.0000 0.0000 -74766.2854 0.0000 -74766.2854 -74766.2854 0.0000 -4611.7930 -4589.3211 329585.6008 -4611.7930 -4589.3211 LINE MINIMIZER BRACKET: DX 0.000608562 0.00348744 DU -13.8848 456.504 DUDX -45686 102.688 261260 PRESSURE: 939 -4714.38 -174.838 -89.3672 -174.838 -4734.51 71.3629 -89.3672 71.3629 -4371.1 GPRESSURE: 939 -4699.87 -185.504 -94.3943 -172.914 -4717.21 70.2022 -91.5548 77.3364 -4351.87 ENERGY: 939 2469.3718 3584.6383 5685.6475 11.6790 -87926.5445 1409.0710 0.0000 0.0000 0.0000 -74766.1369 0.0000 -74766.1369 -74766.1369 0.0000 -4606.6631 -4589.6510 329585.6008 -4606.6631 -4589.6510 LINE MINIMIZER BRACKET: DX 6.08562e-05 0.00348744 DU -0.148538 456.504 DUDX -4474.07 102.688 261260 PRESSURE: 940 -4720.84 -174.316 -90.0862 -174.316 -4740.64 71.8908 -90.0862 71.8908 -4372.35 GPRESSURE: 940 -4700.99 -184.806 -95.2967 -172.628 -4718.54 71.4332 -92.6009 78.1657 -4348.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2471.8020 3585.2521 5685.6448 11.6727 -87929.4880 1408.8327 0.0000 0.0000 0.0000 -74766.2836 0.0000 -74766.2836 -74766.2836 0.0000 -4611.2786 -4589.3533 329585.6008 -4611.2786 -4589.3533 LINE MINIMIZER BRACKET: DX 6.08562e-06 0.00348744 DU -0.00185987 456.504 DUDX -354.966 102.688 261260 PRESSURE: 941 -4721.47 -174.267 -90.1597 -174.267 -4741.24 71.9387 -90.1597 71.9387 -4372.47 GPRESSURE: 941 -4701.1 -184.739 -95.3879 -172.601 -4718.67 71.5493 -92.706 78.2432 -4348.21 ENERGY: 941 2472.0478 3585.3138 5685.6446 11.6722 -87929.7735 1408.8097 0.0000 0.0000 0.0000 -74766.2854 0.0000 -74766.2854 -74766.2854 0.0000 -4611.7284 -4589.3253 329585.6008 -4611.7284 -4589.3253 LINE MINIMIZER BRACKET: DX 5.32036e-06 7.65259e-07 DU -0.00187705 1.71794e-05 DUDX -354.966 45.1387 102.688 LINE MINIMIZER REDUCING GRADIENT FROM 27445.1 TO 27.4451 PRESSURE: 942 -4749.93 -173.307 -89.1468 -173.307 -4761.06 71.7505 -89.1468 71.7505 -4419.27 GPRESSURE: 942 -4701.72 -182.308 -95.5588 -172.855 -4712.61 73.8796 -91.8765 79.4081 -4362.58 ENERGY: 942 2480.3872 3589.5770 5685.5607 11.6929 -87952.9816 1406.3084 0.0000 0.0000 0.0000 -74779.4554 0.0000 -74779.4554 -74779.4554 0.0000 -4643.4195 -4592.3047 329585.6008 -4643.4195 -4592.3047 PRESSURE: 943 -4779.79 -172.303 -88.133 -172.303 -4782.24 71.3716 -88.133 71.3716 -4467.82 GPRESSURE: 943 -4702.66 -179.867 -95.7073 -173.109 -4706.76 76.042 -91.0036 80.4008 -4377.48 ENERGY: 943 2493.1782 3596.1520 5685.5859 11.8791 -87976.1440 1404.0935 0.0000 0.0000 0.0000 -74785.2553 0.0000 -74785.2553 -74785.2553 0.0000 -4676.6164 -4595.6330 329585.6008 -4676.6164 -4595.6330 PRESSURE: 944 -4844.15 -170.106 -86.1157 -170.106 -4828.88 70.1823 -86.1157 70.1823 -4570.66 GPRESSURE: 944 -4705.8 -174.91 -95.9131 -173.559 -4695.91 80.0394 -89.1218 82.0201 -4409.36 ENERGY: 944 2532.1445 3616.2422 5685.9641 12.7658 -88022.6379 1400.5105 0.0000 0.0000 0.0000 -74775.0108 0.0000 -74775.0108 -74775.0108 0.0000 -4747.8984 -4603.6911 329585.6008 -4747.8984 -4603.6911 LINE MINIMIZER BRACKET: DX 0.000611652 0.0012233 DU -5.79987 10.2444 DUDX -15515.5 -3570.39 20370.3 PRESSURE: 945 -4788.99 -172.005 -87.8359 -172.005 -4788.84 71.2063 -87.8359 71.2063 -4482.66 GPRESSURE: 945 -4702.98 -179.145 -95.752 -173.194 -4705.07 76.6455 -90.7391 80.6474 -4382.02 ENERGY: 945 2497.8668 3598.5663 5685.6146 11.9676 -87983.0562 1403.4865 0.0000 0.0000 0.0000 -74785.5544 0.0000 -74785.5544 -74785.5544 0.0000 -4686.8293 -4596.6917 329585.6008 -4686.8293 -4596.6917 LINE MINIMIZER BRACKET: DX 0.000182827 0.00104048 DU -0.299117 10.5436 DUDX -3570.39 3.3488 20370.3 LINE MINIMIZER REDUCING GRADIENT FROM 36239.3 TO 36.2393 PRESSURE: 946 -4754.89 -179.33 -90.3985 -179.33 -4768.72 72.5711 -90.3985 72.5711 -4449.06 GPRESSURE: 946 -4707.63 -186.062 -98.1042 -179.765 -4718.61 74.4794 -90.8982 79.0526 -4386.07 ENERGY: 946 2485.5942 3598.2742 5685.4672 12.0895 -87979.9169 1400.0048 0.0000 0.0000 0.0000 -74798.4870 0.0000 -74798.4870 -74798.4870 0.0000 -4657.5585 -4604.1026 329585.6008 -4657.5585 -4604.1026 PRESSURE: 947 -4722.33 -186.677 -93.0291 -186.677 -4749.94 73.924 -93.0291 73.924 -4416.9 GPRESSURE: 947 -4712.53 -192.994 -100.531 -186.352 -4732.29 72.2853 -91.133 77.4228 -4390.26 ENERGY: 947 2476.7122 3599.1899 5685.3605 12.2540 -87976.8859 1396.9053 0.0000 0.0000 0.0000 -74806.4640 0.0000 -74806.4640 -74806.4640 0.0000 -4629.7216 -4611.6952 329585.6008 -4629.7216 -4611.6952 PRESSURE: 948 -4661.24 -201.209 -98.4154 -201.209 -4715.78 76.4299 -98.4154 76.4299 -4356.52 GPRESSURE: 948 -4722.51 -206.7 -105.525 -199.345 -4759.48 67.6584 -91.7196 73.9005 -4398.8 ENERGY: 948 2469.1101 3604.6442 5685.2702 12.7112 -87970.7034 1391.8327 0.0000 0.0000 0.0000 -74807.1350 0.0000 -74807.1350 -74807.1350 0.0000 -4577.8466 -4626.9281 329585.6008 -4577.8466 -4626.9281 PRESSURE: 949 -4556.38 -230.052 -109.947 -230.052 -4661.75 81.0275 -109.947 81.0275 -4252.41 GPRESSURE: 949 -4744.08 -233.911 -116.264 -225.109 -4814.08 57.8771 -93.5947 66.2705 -4417.31 ENERGY: 949 2494.5556 3630.0521 5685.5869 14.1431 -87958.5196 1386.0693 0.0000 0.0000 0.0000 -74748.1127 0.0000 -74748.1127 -74748.1127 0.0000 -4490.1779 -4658.4918 329585.6008 -4490.1779 -4658.4918 LINE MINIMIZER BRACKET: DX 0.000854206 0.00170841 DU -0.670937 59.0223 DUDX -12589.4 10997.9 58117.4 PRESSURE: 950 -4689.02 -194.433 -95.9071 -194.433 -4731.12 75.2749 -95.9071 75.2749 -4384.06 GPRESSURE: 950 -4717.77 -200.309 -103.199 -193.289 -4746.78 69.8379 -91.4522 75.5693 -4394.82 TIMING: 950 CPU: 375.632, 0.388943/step Wall: 375.632, 0.388943/step, 0.329521 hours remaining, 2553.117188 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 2470.9722 3601.4976 5685.2918 12.4765 -87973.5893 1394.0147 0.0000 0.0000 0.0000 -74809.3365 0.0000 -74809.3365 -74809.3365 0.0000 -4601.4009 -4619.7875 329585.6008 -4601.4009 -4619.7875 LINE MINIMIZER BRACKET: DX 0.000455572 0.000398633 DU -2.87247 2.20154 DUDX -12589.4 -3.90394 10997.9 LINE MINIMIZER REDUCING GRADIENT FROM 47416.7 TO 47.4167 PRESSURE: 951 -4622.08 -184.123 -99.5483 -184.123 -4668.79 82.8058 -99.5483 82.8058 -4303.56 GPRESSURE: 951 -4719.55 -188.463 -105.326 -182.67 -4747.18 75.4611 -92.4464 79.4334 -4382.66 ENERGY: 951 2450.0635 3601.8918 5684.6837 12.1373 -87967.4844 1386.6384 0.0000 0.0000 0.0000 -74832.0697 0.0000 -74832.0697 -74832.0697 0.0000 -4531.4765 -4616.4617 329585.6008 -4531.4765 -4616.4617 PRESSURE: 952 -4563.16 -173.535 -104.43 -173.535 -4612.98 90.1534 -104.43 90.1534 -4230.8 GPRESSURE: 952 -4721.88 -176.501 -108.502 -171.867 -4747 80.947 -94.4599 83.1164 -4371.09 ENERGY: 952 2446.0057 3607.4551 5684.2653 12.0107 -87961.5269 1381.4013 0.0000 0.0000 0.0000 -74830.3887 0.0000 -74830.3887 -74830.3887 0.0000 -4468.9787 -4613.3221 329585.6008 -4468.9787 -4613.3221 LINE MINIMIZER BRACKET: DX 0.000738791 0.000738791 DU -22.7332 1.681 DUDX -47416.7 -14217.5 18840.7 PRESSURE: 953 -4595.69 -179.63 -101.513 -179.63 -4643.85 85.9661 -101.513 85.9661 -4271.29 GPRESSURE: 953 -4720.48 -183.354 -106.582 -178.072 -4747.08 77.8121 -93.2041 81.0164 -4377.63 ENERGY: 953 2446.2484 3603.6579 5684.4797 12.0570 -87964.8856 1384.1226 0.0000 0.0000 0.0000 -74834.3201 0.0000 -74834.3201 -74834.3201 0.0000 -4503.6092 -4615.0647 329585.6008 -4503.6092 -4615.0647 LINE MINIMIZER BRACKET: DX 0.000318434 0.000420357 DU -2.25035 3.93135 DUDX -14217.5 43.8058 18840.7 LINE MINIMIZER REDUCING GRADIENT FROM 46503.2 TO 46.5032 PRESSURE: 954 -4629.86 -177.359 -105.722 -177.359 -4678.96 85.3456 -105.722 85.3456 -4315.95 GPRESSURE: 954 -4725.01 -181.25 -109.126 -176.993 -4757.07 79.7091 -97.376 81.4424 -4394.11 ENERGY: 954 2449.8409 3605.6579 5684.2585 11.9128 -87981.7014 1381.4957 0.0000 0.0000 0.0000 -74848.5356 0.0000 -74848.5356 -74848.5356 0.0000 -4541.5924 -4625.3950 329585.6008 -4541.5924 -4625.3950 PRESSURE: 955 -4665.83 -175.2 -110.044 -175.2 -4715.51 84.7398 -110.044 84.7398 -4362.54 GPRESSURE: 955 -4729.41 -179.265 -111.722 -176.026 -4766.66 81.6295 -101.588 81.8959 -4410.63 ENERGY: 955 2457.0044 3608.8495 5684.0907 11.8908 -87998.4782 1379.4083 0.0000 0.0000 0.0000 -74857.2345 0.0000 -74857.2345 -74857.2345 0.0000 -4581.2929 -4635.5658 329585.6008 -4581.2929 -4635.5658 PRESSURE: 956 -4743.46 -170.99 -118.8 -170.99 -4793.75 83.811 -118.8 83.811 -4461.64 GPRESSURE: 956 -4738.15 -175.428 -116.813 -174.216 -4785.51 85.7876 -109.912 83.1468 -4443.91 ENERGY: 956 2482.0648 3618.8107 5683.9161 12.2255 -88032.2662 1376.8251 0.0000 0.0000 0.0000 -74858.4241 0.0000 -74858.4241 -74858.4241 0.0000 -4666.2822 -4655.8570 329585.6008 -4666.2822 -4655.8570 PRESSURE: 957 -4920.99 -162.926 -137.21 -162.926 -4969.54 82.7281 -137.21 82.7281 -4683.4 GPRESSURE: 957 -4754.62 -168.297 -127.027 -171.059 -4820.82 95.0562 -126.526 86.7347 -4511.36 ENERGY: 957 2575.3930 3653.0816 5684.2031 14.4907 -88100.0803 1377.8706 0.0000 0.0000 0.0000 -74795.0412 0.0000 -74795.0412 -74795.0412 0.0000 -4857.9750 -4695.6008 329585.6008 -4857.9750 -4695.6008 LINE MINIMIZER BRACKET: DX 0.000726929 0.00145386 DU -1.18962 63.3829 DUDX -16560.8 13419.8 73762.7 PRESSURE: 958 -4708.01 -172.852 -114.835 -172.852 -4758.09 84.1801 -114.835 84.1801 -4416.55 GPRESSURE: 958 -4734.36 -177.119 -114.516 -175.005 -4777.22 83.8832 -106.177 82.5362 -4429.09 ENERGY: 958 2469.1264 3613.7818 5683.9675 12.0130 -88017.2281 1377.7163 0.0000 0.0000 0.0000 -74860.6231 0.0000 -74860.6231 -74860.6231 0.0000 -4627.5518 -4646.8880 329585.6008 -4627.5518 -4646.8880 LINE MINIMIZER BRACKET: DX 0.00040297 0.000323959 DU -3.38867 2.19905 DUDX -16560.8 49.935 13419.8 PRESSURE: 959 -4703.71 -173.08 -114.34 -173.08 -4753.73 84.2347 -114.34 84.2347 -4411.04 GPRESSURE: 959 -4733.88 -177.326 -114.224 -175.101 -4776.16 83.6567 -105.707 82.4707 -4427.23 ENERGY: 959 2467.7162 3613.2226 5683.9769 11.9937 -88015.3516 1377.8563 0.0000 0.0000 0.0000 -74860.5860 0.0000 -74860.5860 -74860.5860 0.0000 -4622.8260 -4645.7604 329585.6008 -4622.8260 -4645.7604 LINE MINIMIZER BRACKET: DX 4.0297e-05 0.000323959 DU -0.0371661 2.19905 DUDX -1612 49.935 13419.8 PRESSURE: 960 -4707.6 -172.874 -114.79 -172.874 -4757.65 84.1807 -114.79 84.1807 -4416.01 GPRESSURE: 960 -4734.33 -177.139 -114.492 -175.014 -4777.11 83.8556 -106.136 82.5248 -4428.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2468.9834 3613.7252 5683.9684 12.0110 -88017.0479 1377.7300 0.0000 0.0000 0.0000 -74860.6299 0.0000 -74860.6299 -74860.6299 0.0000 -4627.0870 -4646.7842 329585.6008 -4627.0870 -4646.7842 LINE MINIMIZER BRACKET: DX 3.62673e-05 4.0297e-06 DU -0.0439716 0.00680552 DUDX -1612 -116.337 49.935 PRESSURE: 961 -4707.64 -172.872 -114.794 -172.872 -4757.7 84.1803 -114.794 84.1803 -4416.07 GPRESSURE: 961 -4734.33 -177.137 -114.494 -175.013 -4777.12 83.8581 -106.139 82.5255 -4428.93 ENERGY: 961 2468.9977 3613.7309 5683.9683 12.0112 -88017.0661 1377.7286 0.0000 0.0000 0.0000 -74860.6294 0.0000 -74860.6294 -74860.6294 0.0000 -4627.1336 -4646.7948 329585.6008 -4627.1336 -4646.7948 LINE MINIMIZER BRACKET: DX 3.62673e-05 4.0297e-07 DU -0.0439716 0.000547583 DUDX -1612 -116.337 -99.7155 PRESSURE: 962 -4707.6 -172.874 -114.79 -172.874 -4757.65 84.1807 -114.79 84.1807 -4416.01 GPRESSURE: 962 -4734.33 -177.139 -114.492 -175.014 -4777.11 83.8556 -106.136 82.5248 -4428.91 ENERGY: 962 2468.9834 3613.7252 5683.9684 12.0110 -88017.0479 1377.7300 0.0000 0.0000 0.0000 -74860.6299 0.0000 -74860.6299 -74860.6299 0.0000 -4627.0870 -4646.7842 329585.6008 -4627.0870 -4646.7842 LINE MINIMIZER REDUCING GRADIENT FROM 39527.4 TO 39.5274 PRESSURE: 963 -4787.68 -176.919 -117.391 -176.919 -4824.53 81.0526 -117.391 81.0526 -4437.68 GPRESSURE: 963 -4747.72 -182.705 -110.609 -181.356 -4787.29 79.7369 -104.346 78.8055 -4406.88 ENERGY: 963 2484.9542 3609.3950 5683.7714 11.8136 -88046.0842 1376.4652 0.0000 0.0000 0.0000 -74879.6848 0.0000 -74879.6848 -74879.6848 0.0000 -4683.2957 -4647.2963 329585.6008 -4683.2957 -4647.2963 PRESSURE: 964 -4873.92 -180.953 -120.049 -180.953 -4896.57 77.5498 -120.049 77.5498 -4466.59 GPRESSURE: 964 -4761.29 -188.296 -106.59 -187.716 -4797.03 75.2969 -102.402 74.7811 -4386.17 ENERGY: 964 2514.5536 3609.5937 5683.7010 11.7768 -88075.2970 1376.7599 0.0000 0.0000 0.0000 -74878.9120 0.0000 -74878.9120 -74878.9120 0.0000 -4745.6919 -4648.1626 329585.6008 -4745.6919 -4648.1626 LINE MINIMIZER BRACKET: DX 0.000735246 0.000735246 DU -19.0548 0.772731 DUDX -39527.4 -12475.6 14521.8 PRESSURE: 965 -4826.67 -178.767 -118.645 -178.767 -4857.14 79.4604 -118.645 79.4604 -4450.07 GPRESSURE: 965 -4753.93 -185.268 -108.81 -184.273 -4791.87 77.7007 -103.503 76.9642 -4397.13 ENERGY: 965 2496.9104 3608.9248 5683.7231 11.7770 -88059.5280 1376.4090 0.0000 0.0000 0.0000 -74881.7838 0.0000 -74881.7838 -74881.7838 0.0000 -4711.2930 -4647.6426 329585.6008 -4711.2930 -4647.6426 LINE MINIMIZER BRACKET: DX 0.00033906 0.000396187 DU -2.099 2.87173 DUDX -12475.6 -20.718 14521.8 LINE MINIMIZER REDUCING GRADIENT FROM 36893.8 TO 36.8938 PRESSURE: 966 -4813.09 -177.59 -117.415 -177.59 -4843.9 81.4619 -117.415 81.4619 -4443.46 GPRESSURE: 966 -4753.15 -185.523 -108.439 -184.177 -4793.54 79.0549 -102.136 78.5546 -4404.34 ENERGY: 966 2487.9245 3602.2470 5683.6073 11.7012 -88053.6737 1375.6036 0.0000 0.0000 0.0000 -74892.5900 0.0000 -74892.5900 -74892.5900 0.0000 -4700.1472 -4650.3401 329585.6008 -4700.1472 -4650.3401 PRESSURE: 967 -4800.6 -176.359 -116.197 -176.359 -4831.71 83.4339 -116.197 83.4339 -4438.37 GPRESSURE: 967 -4752.26 -185.739 -108.078 -184.03 -4795.06 80.3622 -100.784 80.0962 -4411.8 ENERGY: 967 2481.7146 3596.6532 5683.5333 11.7246 -88047.7803 1375.1117 0.0000 0.0000 0.0000 -74899.0429 0.0000 -74899.0429 -74899.0429 0.0000 -4690.2260 -4653.0397 329585.6008 -4690.2260 -4653.0397 PRESSURE: 968 -4779.43 -173.746 -114.005 -173.746 -4811.12 87.2943 -114.005 87.2943 -4432.68 GPRESSURE: 968 -4750.77 -186.051 -107.584 -183.608 -4798.32 82.8383 -98.3334 83.0499 -4427.35 ENERGY: 968 2477.6258 3588.7264 5683.5167 12.0764 -88036.1699 1375.0591 0.0000 0.0000 0.0000 -74899.1656 0.0000 -74899.1656 -74899.1656 0.0000 -4674.4110 -4658.8126 329585.6008 -4674.4110 -4658.8126 PRESSURE: 969 -4751.84 -167.822 -110.346 -167.822 -4784.05 94.5318 -110.346 94.5318 -4439.83 GPRESSURE: 969 -4748.32 -186.074 -107.283 -182.114 -4804.7 87.0831 -94.2065 88.3021 -4461.55 ENERGY: 969 2502.8193 3585.9795 5684.0429 14.0547 -88013.3302 1378.6200 0.0000 0.0000 0.0000 -74847.8137 0.0000 -74847.8137 -74847.8137 0.0000 -4658.5743 -4671.5225 329585.6008 -4658.5743 -4671.5225 LINE MINIMIZER BRACKET: DX 0.000700654 0.00140131 DU -0.122653 51.3518 DUDX -12423.6 12099.5 61333.6 PRESSURE: 970 -4789.2 -175.098 -115.113 -175.098 -4820.68 85.4143 -115.113 85.4143 -4434.67 GPRESSURE: 970 -4751.43 -185.958 -107.86 -183.878 -4796.72 81.6496 -99.5675 81.6254 -4419.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2478.2525 3592.0892 5683.5024 11.8515 -88041.8493 1374.9306 0.0000 0.0000 0.0000 -74901.2231 0.0000 -74901.2231 -74901.2231 0.0000 -4681.5179 -4655.8877 329585.6008 -4681.5179 -4655.8877 LINE MINIMIZER BRACKET: DX 0.000355323 0.000345331 DU -2.18021 2.05756 DUDX -12423.6 5.2034 12099.5 LINE MINIMIZER REDUCING GRADIENT FROM 27967.3 TO 27.9673 PRESSURE: 971 -4752.78 -180.688 -113.008 -180.688 -4772.76 79.0287 -113.008 79.0287 -4388.79 GPRESSURE: 971 -4756.86 -190.497 -110.09 -189.954 -4789.83 76.5138 -100.907 75.8195 -4411.7 ENERGY: 971 2463.5438 3581.9448 5683.2266 11.9525 -88027.9923 1371.7918 0.0000 0.0000 0.0000 -74915.5329 0.0000 -74915.5329 -74915.5329 0.0000 -4638.1125 -4652.7960 329585.6008 -4638.1125 -4652.7960 PRESSURE: 972 -4720.33 -186.482 -111.217 -186.482 -4728.33 72.5834 -111.217 72.5834 -4347.02 GPRESSURE: 972 -4762.68 -195.229 -112.516 -196.205 -4782.98 71.3353 -102.439 69.9623 -4404.34 ENERGY: 972 2457.5300 3575.0166 5683.0911 12.2892 -88014.1332 1369.5038 0.0000 0.0000 0.0000 -74916.7025 0.0000 -74916.7025 -74916.7025 0.0000 -4598.5590 -4650.0021 329585.6008 -4598.5590 -4650.0021 PRESSURE: 973 -4668.27 -198.3 -108.477 -198.3 -4649.9 59.5112 -108.477 59.5112 -4276 GPRESSURE: 973 -4776.4 -204.86 -117.818 -208.765 -4769.45 60.8566 -105.965 58.0857 -4391.24 ENERGY: 973 2471.6094 3570.8237 5683.2074 13.6573 -87986.6904 1367.4287 0.0000 0.0000 0.0000 -74879.9637 0.0000 -74879.9637 -74879.9637 0.0000 -4531.3911 -4645.6979 329585.6008 -4531.3911 -4645.6979 LINE MINIMIZER BRACKET: DX 0.000743912 0.00148782 DU -1.16958 36.7388 DUDX -10386.8 7172.92 42237.8 PRESSURE: 974 -4733.19 -184.134 -111.958 -184.134 -4746.08 75.2452 -111.958 75.2452 -4363.68 GPRESSURE: 974 -4760.28 -193.316 -111.539 -193.676 -4785.74 73.4754 -101.831 72.3847 -4407.33 ENERGY: 974 2458.9444 3577.4686 5683.1301 12.1228 -88019.8214 1370.3401 0.0000 0.0000 0.0000 -74917.8154 0.0000 -74917.8154 -74917.8154 0.0000 -4614.3183 -4651.1159 329585.6008 -4614.3183 -4651.1159 LINE MINIMIZER BRACKET: DX 0.000438826 0.000305085 DU -2.28246 1.11287 DUDX -10386.8 -26.0275 7172.92 LINE MINIMIZER REDUCING GRADIENT FROM 26857.4 TO 26.8574 PRESSURE: 975 -4765.64 -176.92 -110.413 -176.92 -4792.97 75.3401 -110.413 75.3401 -4402.75 GPRESSURE: 975 -4761.29 -184.45 -111.701 -182.463 -4801.58 72.149 -102.304 74.2596 -4413.54 ENERGY: 975 2469.6282 3575.2035 5682.6774 11.8620 -88041.0941 1370.2876 0.0000 0.0000 0.0000 -74931.4355 0.0000 -74931.4355 -74931.4355 0.0000 -4653.7872 -4658.8032 329585.6008 -4653.7872 -4658.8032 PRESSURE: 976 -4801.61 -169.728 -108.85 -169.728 -4842.84 75.2905 -108.85 75.2905 -4445.42 GPRESSURE: 976 -4762.71 -175.609 -111.861 -171.264 -4817.32 70.6582 -102.776 75.9532 -4420.17 ENERGY: 976 2486.5467 3575.6403 5682.3573 11.7491 -88062.4913 1371.0045 0.0000 0.0000 0.0000 -74935.1934 0.0000 -74935.1934 -74935.1934 0.0000 -4696.6265 -4666.7320 329585.6008 -4696.6265 -4666.7320 PRESSURE: 977 -4883.32 -155.334 -105.788 -155.334 -4952.13 74.919 -105.788 74.919 -4541.29 GPRESSURE: 977 -4765.92 -157.899 -112.333 -148.779 -4849.08 67.3495 -103.841 78.9392 -4434.45 ENERGY: 977 2539.1596 3584.6290 5682.0788 11.9462 -88105.4693 1374.6995 0.0000 0.0000 0.0000 -74912.9563 0.0000 -74912.9563 -74912.9563 0.0000 -4792.2432 -4683.1516 329585.6008 -4792.2432 -4683.1516 LINE MINIMIZER BRACKET: DX 0.000692926 0.00138585 DU -3.75788 22.2371 DUDX -12552.6 1738.62 30312.6 PRESSURE: 978 -4797.09 -170.599 -109.034 -170.599 -4836.62 75.3212 -109.034 75.3212 -4440.02 GPRESSURE: 978 -4762.55 -176.68 -111.834 -172.623 -4815.4 70.865 -102.714 75.7735 -4419.31 ENERGY: 978 2484.1601 3575.4431 5682.3894 11.7551 -88059.8847 1370.8769 0.0000 0.0000 0.0000 -74935.2600 0.0000 -74935.2600 -74935.2600 0.0000 -4691.2432 -4665.7527 329585.6008 -4691.2432 -4665.7527 LINE MINIMIZER BRACKET: DX 0.000608818 8.4108e-05 DU -3.82452 0.0666376 DUDX -12552.6 4.28112 1738.62 LINE MINIMIZER REDUCING GRADIENT FROM 28413.6 TO 28.4136 PRESSURE: 979 -4842.47 -176.605 -106.756 -176.605 -4876.38 81.7794 -106.756 81.7794 -4491.1 GPRESSURE: 979 -4780.2 -180.259 -111.387 -175.254 -4821.9 75.3186 -104.955 81.1044 -4429.41 ENERGY: 979 2491.5628 3578.7953 5681.8356 11.6624 -88083.5541 1372.0966 0.0000 0.0000 0.0000 -74947.6015 0.0000 -74947.6015 -74947.6015 0.0000 -4736.6506 -4677.1685 329585.6008 -4736.6506 -4677.1685 PRESSURE: 980 -4891.53 -182.693 -104.462 -182.693 -4919.57 88.4986 -104.462 88.4986 -4545.86 GPRESSURE: 980 -4798.26 -183.933 -110.826 -177.985 -4828.7 80.0223 -107.11 86.6854 -4439.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2507.2710 3584.4153 5681.3903 11.7490 -88107.2729 1374.1077 0.0000 0.0000 0.0000 -74948.3395 0.0000 -74948.3395 -74948.3395 0.0000 -4785.6513 -4688.9188 329585.6008 -4785.6513 -4688.9188 PRESSURE: 981 -5000.9 -195.271 -99.5701 -195.271 -5016.51 102.36 -99.5701 102.36 -4666.87 GPRESSURE: 981 -4835.87 -191.654 -109.188 -183.844 -4843.41 89.7773 -110.915 98.2445 -4461.94 ENERGY: 981 2563.6599 3602.4501 5680.8274 12.4718 -88155.0933 1380.4532 0.0000 0.0000 0.0000 -74915.2309 0.0000 -74915.2309 -74915.2309 0.0000 -4894.7598 -4713.7393 329585.6008 -4894.7598 -4713.7393 LINE MINIMIZER BRACKET: DX 0.000636969 0.00127394 DU -0.73803 33.1087 DUDX -10291.2 7828.06 44102.8 PRESSURE: 982 -4869.7 -180.004 -105.479 -180.004 -4900.34 85.5536 -105.479 85.5536 -4521.54 GPRESSURE: 982 -4790.33 -182.296 -111.098 -176.759 -4825.7 77.9541 -106.198 84.2342 -4435.22 ENERGY: 982 2499.4080 3581.6890 5681.5709 11.6891 -88096.9305 1373.1354 0.0000 0.0000 0.0000 -74949.4382 0.0000 -74949.4382 -74949.4382 0.0000 -4763.8601 -4683.7515 329585.6008 -4763.8601 -4683.7515 LINE MINIMIZER BRACKET: DX 0.000359547 0.000277422 DU -1.83675 1.09872 DUDX -10291.2 -63.9232 7828.06 PRESSURE: 983 -4871.88 -180.26 -105.369 -180.26 -4902.21 85.8396 -105.369 85.8396 -4523.93 GPRESSURE: 983 -4791.15 -182.447 -111.062 -176.869 -4825.98 78.1518 -106.282 84.4703 -4435.66 ENERGY: 983 2500.1233 3581.9422 5681.5519 11.6935 -88097.9629 1373.2260 0.0000 0.0000 0.0000 -74949.4259 0.0000 -74949.4259 -74949.4259 0.0000 -4766.0068 -4684.2637 329585.6008 -4766.0068 -4684.2637 LINE MINIMIZER BRACKET: DX 0.000359547 2.77422e-05 DU -1.83675 0.0122881 DUDX -10291.2 -63.9232 725.367 PRESSURE: 984 -4869.92 -180.029 -105.467 -180.029 -4900.53 85.5772 -105.467 85.5772 -4521.78 GPRESSURE: 984 -4790.42 -182.311 -111.094 -176.769 -4825.74 77.9689 -106.206 84.2527 -4435.27 ENERGY: 984 2499.4788 3581.7141 5681.5690 11.6895 -88097.0372 1373.1444 0.0000 0.0000 0.0000 -74949.4415 0.0000 -74949.4415 -74949.4415 0.0000 -4764.0785 -4683.8070 329585.6008 -4764.0785 -4683.8070 LINE MINIMIZER BRACKET: DX 2.77422e-06 2.4968e-05 DU -0.0032658 0.0155539 DUDX -63.9232 15.0227 725.367 LINE MINIMIZER REDUCING GRADIENT FROM 29093.8 TO 29.0938 PRESSURE: 985 -4829.83 -177.768 -116.532 -177.768 -4875.54 79.9499 -116.532 79.9499 -4484.18 GPRESSURE: 985 -4782.38 -177.581 -123.801 -173.281 -4825.66 74.6777 -119.889 79.4125 -4419.38 ENERGY: 985 2489.2547 3582.3247 5680.8812 11.7268 -88098.8378 1372.7146 0.0000 0.0000 0.0000 -74961.9358 0.0000 -74961.9358 -74961.9358 0.0000 -4729.8478 -4675.8099 329585.6008 -4729.8478 -4675.8099 PRESSURE: 986 -4793.76 -175.784 -127.722 -175.784 -4854.15 74.3356 -127.722 74.3356 -4450.14 GPRESSURE: 986 -4774.79 -173.079 -136.598 -170.029 -4825.96 71.4465 -133.642 74.6169 -4403.58 ENERGY: 986 2485.8526 3585.2164 5680.3145 11.9447 -88100.8228 1373.0730 0.0000 0.0000 0.0000 -74964.4217 0.0000 -74964.4217 -74964.4217 0.0000 -4699.3485 -4668.1108 329585.6008 -4699.3485 -4668.1108 PRESSURE: 987 -4733.53 -172.503 -150.211 -172.503 -4821.64 63.1737 -150.211 63.1737 -4393.05 GPRESSURE: 987 -4760.84 -164.538 -162.225 -163.97 -4827.1 65.1924 -161.148 65.1903 -4372.51 ENERGY: 987 2499.4700 3597.8495 5679.5541 12.9103 -88105.1786 1376.0980 0.0000 0.0000 0.0000 -74939.2968 0.0000 -74939.2968 -74939.2968 0.0000 -4649.4054 -4653.4840 329585.6008 -4649.4054 -4653.4840 LINE MINIMIZER BRACKET: DX 0.000604793 0.00120959 DU -2.48591 25.1249 DUDX -12432.7 4177.74 37314.5 PRESSURE: 988 -4802.47 -176.253 -124.909 -176.253 -4859.24 75.7853 -124.909 75.7853 -4458.36 GPRESSURE: 988 -4776.65 -174.188 -133.384 -170.823 -4825.9 72.2907 -130.186 75.8547 -4407.53 ENERGY: 988 2486.0679 3584.2725 5680.4457 11.8730 -88100.3111 1372.9092 0.0000 0.0000 0.0000 -74964.7429 0.0000 -74964.7429 -74964.7429 0.0000 -4706.6897 -4670.0285 329585.6008 -4706.6897 -4670.0285 LINE MINIMIZER BRACKET: DX 0.000452365 0.000152427 DU -2.80709 0.321182 DUDX -12432.7 -4.60613 4177.74 LINE MINIMIZER REDUCING GRADIENT FROM 26165.9 TO 26.1659 PRESSURE: 989 -4759.21 -174.44 -120.096 -174.44 -4812.88 71.5093 -120.096 71.5093 -4420.21 GPRESSURE: 989 -4781.09 -173.961 -126.345 -169.681 -4825.56 71.8659 -122.593 73.6841 -4416.76 ENERGY: 989 2471.3485 3584.5607 5679.8553 11.9692 -88097.3526 1373.7147 0.0000 0.0000 0.0000 -74975.9042 0.0000 -74975.9042 -74975.9042 0.0000 -4664.0991 -4674.4715 329585.6008 -4664.0991 -4674.4715 PRESSURE: 990 -4719.46 -172.902 -115.316 -172.902 -4769.96 67.2509 -115.316 67.2509 -4385.74 GPRESSURE: 990 -4785.88 -173.862 -119.383 -168.698 -4825.52 71.4718 -115.105 71.5485 -4426.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2463.0248 3587.2909 5679.3431 12.1651 -88094.5901 1375.1923 0.0000 0.0000 0.0000 -74977.5739 0.0000 -74977.5739 -74977.5739 0.0000 -4625.0527 -4679.2714 329585.6008 -4625.0527 -4679.2714 PRESSURE: 991 -4650.59 -170.664 -105.767 -170.664 -4693.93 58.565 -105.767 58.565 -4327.67 GPRESSURE: 991 -4796.64 -174.014 -105.633 -167.133 -4825.81 70.5243 -100.408 67.1457 -4446.78 ENERGY: 991 2465.5655 3600.0797 5678.5530 12.8528 -88089.4608 1380.1338 0.0000 0.0000 0.0000 -74952.2759 0.0000 -74952.2759 -74952.2759 0.0000 -4557.3955 -4689.7440 329585.6008 -4557.3955 -4689.7440 LINE MINIMIZER BRACKET: DX 0.000610258 0.00122052 DU -1.66968 25.2979 DUDX -10516.8 5109.77 36355.2 PRESSURE: 992 -4732.07 -173.375 -116.889 -173.375 -4783.57 68.6387 -116.889 68.6387 -4396.6 GPRESSURE: 992 -4784.34 -173.882 -121.66 -169.006 -4825.51 71.6019 -117.551 72.2454 -4423.27 ENERGY: 992 2465.0333 3586.1337 5679.5013 12.0905 -88095.4980 1374.6378 0.0000 0.0000 0.0000 -74978.1013 0.0000 -74978.1013 -74978.1013 0.0000 -4637.4129 -4677.7041 329585.6008 -4637.4129 -4677.7041 LINE MINIMIZER BRACKET: DX 0.000411535 0.000198723 DU -2.19715 0.527469 DUDX -10516.8 22.8953 5109.77 LINE MINIMIZER REDUCING GRADIENT FROM 19841 TO 19.841 PRESSURE: 993 -4740.95 -173.478 -124.423 -173.478 -4795.91 67.6259 -124.423 67.6259 -4409.47 GPRESSURE: 993 -4776.74 -176.279 -124.984 -171.472 -4826.62 70.7854 -121.732 70.4035 -4428.9 ENERGY: 993 2466.8337 3589.2330 5679.1220 11.9505 -88110.9548 1376.1261 0.0000 0.0000 0.0000 -74987.6894 0.0000 -74987.6894 -74987.6894 0.0000 -4648.7780 -4677.4204 329585.6008 -4648.7780 -4677.4204 PRESSURE: 994 -4752.54 -173.662 -132.122 -173.662 -4810.61 66.4898 -132.122 66.4898 -4425.05 GPRESSURE: 994 -4769.48 -178.701 -128.41 -173.96 -4827.86 69.9186 -126.004 68.4984 -4434.86 ENERGY: 994 2473.2647 3593.8985 5678.8494 11.9746 -88126.6135 1378.0939 0.0000 0.0000 0.0000 -74990.5324 0.0000 -74990.5324 -74990.5324 0.0000 -4662.7343 -4677.4011 329585.6008 -4662.7343 -4677.4011 PRESSURE: 995 -4783.05 -174.102 -147.784 -174.102 -4846.97 64.2303 -147.784 64.2303 -4464.68 GPRESSURE: 995 -4755.24 -183.386 -135.359 -178.779 -4830.58 68.3751 -134.614 64.8629 -4448.03 ENERGY: 995 2500.0423 3607.9168 5678.6183 12.5146 -88158.3624 1383.4535 0.0000 0.0000 0.0000 -74975.8170 0.0000 -74975.8170 -74975.8170 0.0000 -4698.2323 -4677.9475 329585.6008 -4698.2323 -4677.9475 LINE MINIMIZER BRACKET: DX 0.000657529 0.00131506 DU -2.84297 14.7153 DUDX -9478.61 876.116 21589.4 PRESSURE: 996 -4751.32 -173.642 -131.363 -173.642 -4809.09 66.5981 -131.363 66.5981 -4423.42 GPRESSURE: 996 -4770.25 -178.459 -128.082 -173.712 -4827.79 69.9973 -125.59 68.6784 -4434.3 ENERGY: 996 2472.4132 3593.3616 5678.8719 11.9648 -88125.0850 1377.8757 0.0000 0.0000 0.0000 -74990.5980 0.0000 -74990.5980 -74990.5980 0.0000 -4661.2765 -4677.4456 329585.6008 -4661.2765 -4677.4456 LINE MINIMIZER BRACKET: DX 0.000591776 6.57529e-05 DU -2.90857 0.0656027 DUDX -9478.61 -159.086 876.116 PRESSURE: 997 -4751.45 -173.635 -131.437 -173.635 -4809.25 66.5914 -131.437 66.5914 -4423.58 GPRESSURE: 997 -4770.19 -178.476 -128.113 -173.729 -4827.81 69.9938 -125.63 68.6646 -4434.36 ENERGY: 997 2472.4962 3593.4146 5678.8696 11.9657 -88125.2457 1377.8973 0.0000 0.0000 0.0000 -74990.6024 0.0000 -74990.6024 -74990.6024 0.0000 -4661.4304 -4677.4502 329585.6008 -4661.4304 -4677.4502 LINE MINIMIZER BRACKET: DX 6.57529e-06 5.91776e-05 DU -0.00440552 0.0700083 DUDX -159.086 -55.5398 876.116 PRESSURE: 998 -4751.56 -173.634 -131.496 -173.634 -4809.39 66.5855 -131.496 66.5855 -4423.75 GPRESSURE: 998 -4770.11 -178.495 -128.133 -173.749 -4827.81 69.9902 -125.657 68.6522 -4434.42 ENERGY: 998 2472.5714 3593.4624 5678.8675 11.9665 -88125.3848 1377.9168 0.0000 0.0000 0.0000 -74990.6002 0.0000 -74990.6002 -74990.6002 0.0000 -4661.5628 -4677.4483 329585.6008 -4661.5628 -4677.4483 LINE MINIMIZER BRACKET: DX 6.57529e-06 5.91776e-06 DU -0.00440552 0.00213056 DUDX -159.086 -55.5398 37.5833 PRESSURE: 999 -4751.46 -173.633 -131.445 -173.633 -4809.27 66.5896 -131.445 66.5896 -4423.6 GPRESSURE: 999 -4770.18 -178.476 -128.116 -173.729 -4827.81 69.9921 -125.633 68.6622 -4434.36 ENERGY: 999 2472.5037 3593.4193 5678.8694 11.9658 -88125.2594 1377.8992 0.0000 0.0000 0.0000 -74990.6020 0.0000 -74990.6020 -74990.6020 0.0000 -4661.4435 -4677.4499 329585.6008 -4661.4435 -4677.4499 LINE MINIMIZER BRACKET: DX 6.57529e-06 5.91776e-07 DU -0.00440552 0.000368151 DUDX -159.086 -55.5398 -46.2269 PRESSURE: 1000 -4751.45 -173.635 -131.437 -173.635 -4809.25 66.5914 -131.437 66.5914 -4423.58 GPRESSURE: 1000 -4770.19 -178.476 -128.113 -173.729 -4827.81 69.9938 -125.63 68.6646 -4434.36 TIMING: 1000 CPU: 395.143, 0.390211/step Wall: 395.143, 0.390211/step, 0.325176 hours remaining, 2553.117188 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 2472.4962 3593.4146 5678.8696 11.9657 -88125.2457 1377.8973 0.0000 0.0000 0.0000 -74990.6024 0.0000 -74990.6024 -74990.6024 0.0000 -4661.4304 -4677.4502 329585.6008 -4661.4304 -4677.4502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER REDUCING GRADIENT FROM 21903.4 TO 21.9034 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 0.004 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 2553.117 MB of memory in use PRESSURE: 1001 -4785.61 -174.253 -132.063 -174.253 -4836.2 62.9853 -132.063 62.9853 -4428.33 GPRESSURE: 1001 -4774.62 -178.298 -129.689 -175.595 -4831.75 66.0051 -126.991 63.3125 -4420.24 ENERGY: 1001 2477.8297 3595.9619 5678.5421 11.8132 -88143.6995 1379.7655 0.0000 0.0000 0.0000 -74999.7870 0.0000 -74999.7870 -74999.7870 0.0000 -4683.3790 -4675.5360 329585.6008 -4683.3790 -4675.5360 PRESSURE: 1002 -4822.32 -175.061 -132.572 -175.061 -4865.59 59.5528 -132.572 59.5528 -4436.22 GPRESSURE: 1002 -4779.3 -178.24 -131.124 -177.591 -4835.98 62.2046 -128.233 58.12 -4406.92 ENERGY: 1002 2487.9627 3600.3037 5678.3221 11.8289 -88162.3851 1382.1110 0.0000 0.0000 0.0000 -75001.8565 0.0000 -75001.8565 -75001.8565 0.0000 -4708.0451 -4674.0656 329585.6008 -4708.0451 -4674.0656 PRESSURE: 1003 -4902.9 -177.146 -133.79 -177.146 -4931.66 53.0694 -133.79 53.0694 -4460.7 GPRESSURE: 1003 -4788.9 -178.367 -134.125 -181.837 -4845.19 54.9835 -130.894 48.0924 -4381.89 ENERGY: 1003 2522.6640 3614.3685 5678.1956 12.3578 -88200.0644 1388.2228 0.0000 0.0000 0.0000 -74984.2557 0.0000 -74984.2557 -74984.2557 0.0000 -4765.0854 -4671.9945 329585.6008 -4765.0854 -4671.9945 LINE MINIMIZER BRACKET: DX 0.000586191 0.00117238 DU -2.06952 17.6009 DUDX -9598.53 2703.38 27329.5 PRESSURE: 1004 -4814.18 -174.875 -132.477 -174.875 -4859.01 60.298 -132.477 60.298 -4434.31 GPRESSURE: 1004 -4778.3 -178.249 -130.83 -177.154 -4835.04 63.0297 -127.978 59.2494 -4409.81 ENERGY: 1004 2485.3577 3599.2100 5678.3608 11.8113 -88158.3429 1381.5621 0.0000 0.0000 0.0000 -75002.0410 0.0000 -75002.0410 -75002.0410 0.0000 -4702.5000 -4674.3827 329585.6008 -4702.5000 -4674.3827 LINE MINIMIZER BRACKET: DX 0.000459087 0.000127105 DU -2.25403 0.184516 DUDX -9598.53 35.7617 2703.38 PRESSURE: 1005 -4811.26 -174.815 -132.429 -174.815 -4856.63 60.5525 -132.429 60.5525 -4433.66 GPRESSURE: 1005 -4777.93 -178.256 -130.71 -177.001 -4834.67 63.3123 -127.871 59.6422 -4410.86 ENERGY: 1005 2484.4724 3598.8357 5678.3760 11.8069 -88156.8731 1381.3693 0.0000 0.0000 0.0000 -75002.0129 0.0000 -75002.0129 -75002.0129 0.0000 -4700.5140 -4674.4880 329585.6008 -4700.5140 -4674.4880 LINE MINIMIZER BRACKET: DX 4.59087e-05 0.000127105 DU -0.028116 0.184516 DUDX -927.652 35.7617 2703.38 PRESSURE: 1006 -4813.89 -174.87 -132.474 -174.87 -4858.79 60.3191 -132.474 60.3191 -4434.25 GPRESSURE: 1006 -4778.26 -178.25 -130.82 -177.139 -4835.03 63.054 -127.969 59.2839 -4409.92 ENERGY: 1006 2485.2679 3599.1721 5678.3623 11.8108 -88158.2028 1381.5427 0.0000 0.0000 0.0000 -75002.0471 0.0000 -75002.0471 -75002.0471 0.0000 -4702.3087 -4674.4011 329585.6008 -4702.3087 -4674.4011 LINE MINIMIZER BRACKET: DX 4.13178e-05 4.59087e-06 DU -0.0342066 0.0060906 DUDX -927.652 -60.5601 35.7617 PRESSURE: 1007 -4813.92 -174.87 -132.475 -174.87 -4858.82 60.315 -132.475 60.315 -4434.25 GPRESSURE: 1007 -4778.26 -178.249 -130.822 -177.14 -4835.03 63.0498 -127.971 59.2786 -4409.9 ENERGY: 1007 2485.2768 3599.1758 5678.3621 11.8109 -88158.2167 1381.5446 0.0000 0.0000 0.0000 -75002.0464 0.0000 -75002.0464 -75002.0464 0.0000 -4702.3277 -4674.3991 329585.6008 -4702.3277 -4674.3991 LINE MINIMIZER BRACKET: DX 4.13178e-05 4.59087e-07 DU -0.0342066 0.000768733 DUDX -927.652 -60.5601 -50.9285 PRESSURE: 1008 -4813.89 -174.87 -132.474 -174.87 -4858.79 60.3191 -132.474 60.3191 -4434.25 GPRESSURE: 1008 -4778.26 -178.25 -130.82 -177.139 -4835.03 63.054 -127.969 59.2839 -4409.92 ENERGY: 1008 2485.2679 3599.1721 5678.3623 11.8108 -88158.2028 1381.5427 0.0000 0.0000 0.0000 -75002.0471 0.0000 -75002.0471 -75002.0471 0.0000 -4702.3087 -4674.4011 329585.6008 -4702.3087 -4674.4011 LINE MINIMIZER REDUCING GRADIENT FROM 19972.3 TO 19.9723 PRESSURE: 1009 -4802.79 -174.112 -129.091 -174.112 -4846.78 66.694 -129.091 66.694 -4427.98 GPRESSURE: 1009 -4780.26 -175.671 -130.933 -175.386 -4836.29 68.854 -127.943 65.7881 -4414.03 ENERGY: 1009 2479.2551 3596.7477 5677.9193 11.5886 -88159.2713 1382.9420 0.0000 0.0000 0.0000 -75010.8186 0.0000 -75010.8186 -75010.8186 0.0000 -4692.5161 -4676.8606 329585.6008 -4692.5161 -4676.8606 PRESSURE: 1010 -4794.04 -173.442 -125.87 -173.442 -4836.83 73.0665 -125.87 73.0665 -4424.32 GPRESSURE: 1010 -4782.6 -173.159 -131.157 -173.713 -4837.73 74.6987 -128.04 72.328 -4418.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2477.1135 3596.0004 5677.5503 11.4458 -88160.5214 1384.7539 0.0000 0.0000 0.0000 -75013.6576 0.0000 -75013.6576 -75013.6576 0.0000 -4685.0638 -4679.6592 329585.6008 -4685.0638 -4679.6592 PRESSURE: 1011 -4783.19 -172.285 -119.741 -172.285 -4822.96 85.772 -119.741 85.772 -4424.64 GPRESSURE: 1011 -4787.85 -168.252 -131.764 -170.49 -4840.94 86.4926 -128.439 85.466 -4429.25 ENERGY: 1011 2484.4357 3599.5671 5677.0337 11.3983 -88163.3561 1389.6120 0.0000 0.0000 0.0000 -75001.3094 0.0000 -75001.3094 -75001.3094 0.0000 -4676.9330 -4686.0124 329585.6008 -4676.9330 -4686.0124 LINE MINIMIZER BRACKET: DX 0.000592376 0.00118475 DU -2.83904 12.3483 DUDX -9831.75 311.972 20629.6 PRESSURE: 1012 -4794.81 -173.541 -126.182 -173.541 -4837.75 72.4206 -126.182 72.4206 -4424.59 GPRESSURE: 1012 -4782.34 -173.444 -131.127 -173.913 -4837.6 74.1043 -128.022 71.6648 -4418.19 ENERGY: 1012 2477.1535 3595.9994 5677.5839 11.4565 -88160.3989 1384.5542 0.0000 0.0000 0.0000 -75013.6515 0.0000 -75013.6515 -75013.6515 0.0000 -4685.7162 -4679.3758 329585.6008 -4685.7162 -4679.3758 LINE MINIMIZER BRACKET: DX 5.92376e-05 0.00118475 DU -0.00616088 12.3483 DUDX -702.717 311.972 20629.6 PRESSURE: 1013 -4794.32 -173.479 -125.985 -173.479 -4837.17 72.8202 -125.985 72.8202 -4424.42 GPRESSURE: 1013 -4782.49 -173.266 -131.143 -173.787 -4837.68 74.471 -128.031 72.0753 -4418.48 ENERGY: 1013 2477.1239 3595.9980 5677.5628 11.4497 -88160.4734 1384.6785 0.0000 0.0000 0.0000 -75013.6604 0.0000 -75013.6604 -75013.6604 0.0000 -4685.3035 -4679.5507 329585.6008 -4685.3035 -4679.5507 LINE MINIMIZER BRACKET: DX 3.70241e-05 2.22134e-05 DU -0.00897481 0.00281393 DUDX -702.717 -68.5081 311.972 PRESSURE: 1014 -4794.26 -173.475 -125.962 -173.475 -4837.1 72.8686 -125.962 72.8686 -4424.39 GPRESSURE: 1014 -4782.5 -173.251 -131.143 -173.777 -4837.68 74.516 -128.03 72.1243 -4418.51 ENERGY: 1014 2477.1217 3595.9983 5677.5606 11.4490 -88160.4746 1384.6917 0.0000 0.0000 0.0000 -75013.6533 0.0000 -75013.6533 -75013.6533 0.0000 -4685.2527 -4679.5612 329585.6008 -4685.2527 -4679.5612 LINE MINIMIZER BRACKET: DX 3.70241e-05 3.89836e-06 DU -0.00897481 0.00711441 DUDX -702.717 -68.5081 -1.76452 PRESSURE: 1015 -4794.32 -173.479 -125.985 -173.479 -4837.17 72.8202 -125.985 72.8202 -4424.42 GPRESSURE: 1015 -4782.49 -173.266 -131.143 -173.787 -4837.68 74.471 -128.031 72.0753 -4418.48 ENERGY: 1015 2477.1239 3595.9980 5677.5628 11.4497 -88160.4734 1384.6785 0.0000 0.0000 0.0000 -75013.6604 0.0000 -75013.6604 -75013.6604 0.0000 -4685.3035 -4679.5507 329585.6008 -4685.3035 -4679.5507 LINE MINIMIZER REDUCING GRADIENT FROM 20840.8 TO 20.8408 PRESSURE: 1016 -4774.58 -172.663 -122.928 -172.663 -4818.47 71.6255 -122.928 71.6255 -4396.76 GPRESSURE: 1016 -4785.86 -172.413 -127.451 -172.909 -4838.45 74.9972 -124.435 74.8693 -4413.49 ENERGY: 1016 2470.6003 3590.2980 5677.1439 11.1572 -88157.1942 1385.5598 0.0000 0.0000 0.0000 -75022.4351 0.0000 -75022.4351 -75022.4351 0.0000 -4663.2685 -4679.2663 329585.6008 -4663.2685 -4679.2663 PRESSURE: 1017 -4756.8 -171.881 -119.933 -171.881 -4801.85 70.4767 -119.933 70.4767 -4371.65 GPRESSURE: 1017 -4789.23 -171.584 -123.791 -172.055 -4839.46 75.5791 -120.887 77.7226 -4408.9 ENERGY: 1017 2467.7375 3586.0285 5676.8085 10.9985 -88154.0243 1386.8448 0.0000 0.0000 0.0000 -75025.6065 0.0000 -75025.6065 -75025.6065 0.0000 -4643.4354 -4679.1957 329585.6008 -4643.4354 -4679.1957 PRESSURE: 1018 -4727.15 -170.209 -113.7 -170.209 -4774.75 68.0445 -113.7 68.0445 -4328.62 GPRESSURE: 1018 -4795.98 -169.77 -116.132 -170.212 -4842.08 76.6509 -113.465 83.3132 -4400.43 ENERGY: 1018 2472.9887 3581.7831 5676.3852 11.0765 -88147.8396 1390.6232 0.0000 0.0000 0.0000 -75014.9829 0.0000 -75014.9829 -75014.9829 0.0000 -4610.1739 -4679.4956 329585.6008 -4610.1739 -4679.4956 LINE MINIMIZER BRACKET: DX 0.000554209 0.00110842 DU -3.1714 10.6236 DUDX -10695.6 -561.596 19688.3 PRESSURE: 1019 -4753.44 -171.733 -119.288 -171.733 -4798.78 70.2371 -119.288 70.2371 -4366.94 GPRESSURE: 1019 -4789.87 -171.425 -123.011 -171.893 -4839.69 75.6879 -120.127 78.2829 -4408.03 ENERGY: 1019 2467.6041 3585.3463 5676.7514 10.9826 -88153.3918 1387.1502 0.0000 0.0000 0.0000 -75025.5572 0.0000 -75025.5572 -75025.5572 0.0000 -4639.7194 -4679.1940 329585.6008 -4639.7194 -4679.1940 LINE MINIMIZER BRACKET: DX 0.000554209 0.000110842 DU -3.1714 0.0493315 DUDX -10695.6 -561.596 1464.31 PRESSURE: 1020 -4755.85 -171.836 -119.762 -171.836 -4800.99 70.4166 -119.762 70.4166 -4370.3 GPRESSURE: 1020 -4789.4 -171.535 -123.584 -172.006 -4839.53 75.6164 -120.684 77.8851 -4408.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2467.6856 3585.8325 5676.7922 10.9935 -88153.8402 1386.9284 0.0000 0.0000 0.0000 -75025.6080 0.0000 -75025.6080 -75025.6080 0.0000 -4642.3815 -4679.1861 329585.6008 -4642.3815 -4679.1861 LINE MINIMIZER BRACKET: DX 3.09183e-05 7.99236e-05 DU -0.00146702 0.0507986 DUDX -561.596 3.60479 1464.31 LINE MINIMIZER REDUCING GRADIENT FROM 18368.2 TO 18.3682 PRESSURE: 1021 -4774.75 -171.076 -120.66 -171.076 -4810.33 65.1868 -120.66 65.1868 -4386.7 GPRESSURE: 1021 -4789.74 -168.296 -122.879 -168.847 -4830.05 70.7031 -120.2 72.6679 -4406.12 ENERGY: 1021 2471.5582 3583.0541 5676.5001 11.0499 -88164.5575 1388.7910 0.0000 0.0000 0.0000 -75033.6042 0.0000 -75033.6042 -75033.6042 0.0000 -4657.2628 -4675.3056 329585.6008 -4657.2628 -4675.3056 PRESSURE: 1022 -4795.44 -170.485 -121.698 -170.485 -4821.49 59.9335 -121.698 59.9335 -4405.1 GPRESSURE: 1022 -4790.18 -165.229 -122.232 -165.85 -4820.74 65.8175 -119.785 67.4747 -4403.78 ENERGY: 1022 2478.6893 3581.5082 5676.2727 11.1937 -88175.3264 1390.9880 0.0000 0.0000 0.0000 -75036.6744 0.0000 -75036.6744 -75036.6744 0.0000 -4674.0074 -4671.5672 329585.6008 -4674.0074 -4671.5672 PRESSURE: 1023 -4842.22 -169.879 -123.992 -169.879 -4849.16 49.1184 -123.992 49.1184 -4448.07 GPRESSURE: 1023 -4791.41 -159.695 -120.917 -160.385 -4802.61 55.8499 -118.957 56.9075 -4399.74 ENERGY: 1023 2502.7331 3582.1135 5676.0116 11.7418 -88197.0784 1396.3897 0.0000 0.0000 0.0000 -75028.0888 0.0000 -75028.0888 -75028.0888 0.0000 -4713.1497 -4664.5888 329585.6008 -4713.1497 -4664.5888 LINE MINIMIZER BRACKET: DX 0.000567953 0.00113591 DU -3.07021 8.58562 DUDX -9744.76 -1120.84 16136 PRESSURE: 1024 -4799.76 -170.4 -121.93 -170.4 -4823.92 58.841 -121.93 58.841 -4409.01 GPRESSURE: 1024 -4790.26 -164.65 -122.118 -165.282 -4818.89 64.8029 -119.72 66.3985 -4403.32 ENERGY: 1024 2480.5066 3581.3470 5676.2349 11.2330 -88177.4739 1391.4676 0.0000 0.0000 0.0000 -75036.6848 0.0000 -75036.6848 -75036.6848 0.0000 -4677.5652 -4670.8227 329585.6008 -4677.5652 -4670.8227 LINE MINIMIZER BRACKET: DX 0.000113591 0.00102231 DU -0.0103693 8.59599 DUDX -1120.84 604.175 16136 PRESSURE: 1025 -4797.86 -170.425 -121.826 -170.425 -4822.86 59.3163 -121.826 59.3163 -4407.3 GPRESSURE: 1025 -4790.21 -164.89 -122.166 -165.518 -4819.7 65.2451 -119.745 66.867 -4403.52 ENERGY: 1025 2479.7012 3581.4110 5676.2510 11.2155 -88176.5370 1391.2576 0.0000 0.0000 0.0000 -75036.7007 0.0000 -75036.7007 -75036.7007 0.0000 -4676.0062 -4671.1407 329585.6008 -4676.0062 -4671.1407 LINE MINIMIZER BRACKET: DX 6.42502e-05 4.93403e-05 DU -0.0262938 0.0159245 DUDX -1120.84 -145.161 604.175 PRESSURE: 1026 -4798.14 -170.417 -121.845 -170.417 -4823.02 59.2383 -121.845 59.2383 -4407.57 GPRESSURE: 1026 -4790.21 -164.85 -122.161 -165.478 -4819.57 65.1723 -119.744 66.7909 -4403.49 ENERGY: 1026 2479.8245 3581.4004 5676.2485 11.2182 -88176.6810 1391.2900 0.0000 0.0000 0.0000 -75036.6994 0.0000 -75036.6994 -75036.6994 0.0000 -4676.2457 -4671.0901 329585.6008 -4676.2457 -4671.0901 LINE MINIMIZER BRACKET: DX 6.42502e-05 7.65349e-06 DU -0.0262938 0.00129632 DUDX -1120.84 -145.161 -28.9483 PRESSURE: 1027 -4797.86 -170.425 -121.826 -170.425 -4822.86 59.3163 -121.826 59.3163 -4407.3 GPRESSURE: 1027 -4790.21 -164.89 -122.166 -165.518 -4819.7 65.2451 -119.745 66.867 -4403.52 ENERGY: 1027 2479.7012 3581.4110 5676.2510 11.2155 -88176.5370 1391.2576 0.0000 0.0000 0.0000 -75036.7007 0.0000 -75036.7007 -75036.7007 0.0000 -4676.0062 -4671.1407 329585.6008 -4676.0062 -4671.1407 LINE MINIMIZER REDUCING GRADIENT FROM 17779.2 TO 17.7792 PRESSURE: 1028 -4816.48 -174.078 -119.886 -174.078 -4848.17 64.8017 -119.886 64.8017 -4439.45 GPRESSURE: 1028 -4788.64 -168.029 -121.546 -169.083 -4824.87 68.0595 -120.668 68.4881 -4410.36 ENERGY: 1028 2484.7889 3580.2501 5675.8691 11.3256 -88190.2703 1393.9884 0.0000 0.0000 0.0000 -75044.0482 0.0000 -75044.0482 -75044.0482 0.0000 -4701.3658 -4674.6249 329585.6008 -4701.3658 -4674.6249 PRESSURE: 1029 -4836.89 -177.856 -117.807 -177.856 -4875.37 70.1878 -117.807 70.1878 -4473.44 GPRESSURE: 1029 -4787.35 -171.309 -120.771 -172.78 -4830.5 70.8094 -121.437 70.0429 -4417.45 ENERGY: 1029 2493.2894 3580.1942 5675.5348 11.4977 -88204.1587 1397.0233 0.0000 0.0000 0.0000 -75046.6194 0.0000 -75046.6194 -75046.6194 0.0000 -4728.5671 -4678.4329 329585.6008 -4728.5671 -4678.4329 PRESSURE: 1030 -4882.68 -185.632 -113.356 -185.632 -4934.91 80.9242 -113.356 80.9242 -4546.8 GPRESSURE: 1030 -4785.25 -178.113 -118.868 -180.403 -4842.52 76.3809 -122.637 73.2173 -4432.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2520.5469 3583.4008 5675.0114 12.0329 -88232.1043 1404.0172 0.0000 0.0000 0.0000 -75037.0951 0.0000 -75037.0951 -75037.0951 0.0000 -4788.1334 -4686.6680 329585.6008 -4788.1334 -4686.6680 LINE MINIMIZER BRACKET: DX 0.000552872 0.00110574 DU -2.57116 9.52427 DUDX -9002.11 -209.236 17432.6 PRESSURE: 1031 -4841.2 -178.646 -117.383 -178.646 -4881 71.2747 -117.383 71.2747 -4480.47 GPRESSURE: 1031 -4787.14 -171.999 -120.606 -173.552 -4831.63 71.374 -121.581 70.3678 -4418.91 ENERGY: 1031 2495.3994 3580.3157 5675.4737 11.5397 -88206.9506 1397.6670 0.0000 0.0000 0.0000 -75046.5552 0.0000 -75046.5552 -75046.5552 0.0000 -4734.2228 -4679.2277 329585.6008 -4734.2228 -4679.2277 LINE MINIMIZER BRACKET: DX 0.000552872 0.000110574 DU -2.57116 0.0642064 DUDX -9002.11 -209.236 1551.43 PRESSURE: 1032 -4837.44 -177.959 -117.748 -177.959 -4876.11 70.3394 -117.748 70.3394 -4474.38 GPRESSURE: 1032 -4787.31 -171.399 -120.747 -172.879 -4830.64 70.8917 -121.452 70.0935 -4417.66 ENERGY: 1032 2493.5610 3580.2077 5675.5266 11.5031 -88204.5271 1397.1079 0.0000 0.0000 0.0000 -75046.6208 0.0000 -75046.6208 -75046.6208 0.0000 -4729.3107 -4678.5359 329585.6008 -4729.3107 -4678.5359 LINE MINIMIZER BRACKET: DX 1.4645e-05 9.59294e-05 DU -0.00144968 0.0656561 DUDX -209.236 23.9217 1551.43 PRESSURE: 1033 -4837.39 -177.951 -117.753 -177.951 -4876.04 70.3215 -117.753 70.3215 -4474.28 GPRESSURE: 1033 -4787.32 -171.391 -120.747 -172.871 -4830.63 70.8808 -121.449 70.0857 -4417.63 ENERGY: 1033 2493.5338 3580.2064 5675.5274 11.5026 -88204.4891 1397.0994 0.0000 0.0000 0.0000 -75046.6197 0.0000 -75046.6197 -75046.6197 0.0000 -4729.2349 -4678.5243 329585.6008 -4729.2349 -4678.5243 LINE MINIMIZER BRACKET: DX 1.4645e-06 9.59294e-05 DU -0.00113763 0.0656561 DUDX 0.604278 23.9217 1551.43 PRESSURE: 1034 -4837.44 -177.959 -117.748 -177.959 -4876.11 70.3394 -117.748 70.3394 -4474.38 GPRESSURE: 1034 -4787.31 -171.399 -120.747 -172.879 -4830.64 70.8917 -121.452 70.0935 -4417.66 ENERGY: 1034 2493.5610 3580.2077 5675.5266 11.5031 -88204.5271 1397.1079 0.0000 0.0000 0.0000 -75046.6208 0.0000 -75046.6208 -75046.6208 0.0000 -4729.3107 -4678.5359 329585.6008 -4729.3107 -4678.5359 LINE MINIMIZER REDUCING GRADIENT FROM 21389.3 TO 21.3893 PRESSURE: 1035 -4829.01 -174.551 -115.787 -174.551 -4866.44 71.8748 -115.787 71.8748 -4457.51 GPRESSURE: 1035 -4787.57 -170.882 -118.771 -171.493 -4827.36 71.3527 -120.349 70.5508 -4407.17 ENERGY: 1035 2491.1077 3577.4282 5674.9973 11.5505 -88208.8804 1399.2618 0.0000 0.0000 0.0000 -75054.5349 0.0000 -75054.5349 -75054.5349 0.0000 -4717.6523 -4674.0335 329585.6008 -4717.6523 -4674.0335 PRESSURE: 1036 -4822.34 -171.189 -113.758 -171.189 -4858.67 73.4679 -113.758 73.4679 -4442.57 GPRESSURE: 1036 -4787.89 -170.441 -116.725 -170.161 -4824.31 71.87 -119.178 71.04 -4396.81 ENERGY: 1036 2492.1483 3575.8030 5674.5268 11.7084 -88213.2235 1401.7623 0.0000 0.0000 0.0000 -75057.2749 0.0000 -75057.2749 -75057.2749 0.0000 -4707.8612 -4669.6693 329585.6008 -4707.8612 -4669.6693 PRESSURE: 1037 -4814.94 -164.665 -109.458 -164.665 -4849.37 76.7645 -109.458 76.7645 -4418.86 GPRESSURE: 1037 -4789.3 -169.831 -112.364 -167.711 -4819.51 73.0073 -116.586 72.0894 -4376.76 ENERGY: 1037 2504.7170 3576.0019 5673.7644 12.3512 -88222.3301 1407.8197 0.0000 0.0000 0.0000 -75047.6759 0.0000 -75047.6759 -75047.6759 0.0000 -4694.3914 -4661.8543 329585.6008 -4694.3914 -4661.8543 LINE MINIMIZER BRACKET: DX 0.000486033 0.000972067 DU -2.74 9.599 DUDX -10945.3 -502.742 20397.7 PRESSURE: 1038 -4821.25 -170.529 -113.364 -170.529 -4857.38 73.7986 -113.364 73.7986 -4439.88 GPRESSURE: 1038 -4787.99 -170.366 -116.326 -169.908 -4823.77 71.9863 -118.956 71.151 -4394.81 ENERGY: 1038 2492.7757 3575.6161 5674.4398 11.7531 -88214.1271 1402.3043 0.0000 0.0000 0.0000 -75057.2381 0.0000 -75057.2381 -75057.2381 0.0000 -4706.1691 -4668.8541 329585.6008 -4706.1691 -4668.8541 LINE MINIMIZER BRACKET: DX 0.000486033 9.72067e-05 DU -2.74 0.0367961 DUDX -10945.3 -502.742 1586.33 PRESSURE: 1039 -4822 -171.001 -113.647 -171.001 -4858.3 73.5687 -113.647 73.5687 -4441.78 GPRESSURE: 1039 -4787.9 -170.419 -116.611 -170.09 -4824.16 71.908 -119.117 71.0781 -4396.22 ENERGY: 1039 2492.3130 3575.7450 5674.5017 11.7207 -88213.4720 1401.9154 0.0000 0.0000 0.0000 -75057.2762 0.0000 -75057.2762 -75057.2762 0.0000 -4707.3602 -4669.4259 329585.6008 -4707.3602 -4669.4259 LINE MINIMIZER BRACKET: DX 2.77267e-05 6.94799e-05 DU -0.0013203 0.0381164 DUDX -502.742 93.195 1586.33 PRESSURE: 1040 -4822.11 -171.07 -113.675 -171.07 -4858.42 73.5357 -113.675 73.5357 -4442.05 GPRESSURE: 1040 -4787.89 -170.434 -116.64 -170.121 -4824.21 71.8955 -119.128 71.0659 -4396.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2492.2572 3575.7638 5674.5100 11.7166 -88213.3900 1401.8646 0.0000 0.0000 0.0000 -75057.2778 0.0000 -75057.2778 -75057.2778 0.0000 -4707.5255 -4669.5066 329585.6008 -4707.5255 -4669.5066 LINE MINIMIZER BRACKET: DX 1.85515e-05 9.17525e-06 DU -0.00295655 0.00163625 DUDX -502.742 -103.97 93.195 PRESSURE: 1041 -4822.09 -171.055 -113.672 -171.055 -4858.39 73.5415 -113.672 73.5415 -4441.99 GPRESSURE: 1041 -4787.89 -170.429 -116.637 -170.113 -4824.19 71.8974 -119.128 71.0676 -4396.38 ENERGY: 1041 2492.2674 3575.7603 5674.5085 11.7173 -88213.4000 1401.8740 0.0000 0.0000 0.0000 -75057.2726 0.0000 -75057.2726 -75057.2726 0.0000 -4707.4891 -4669.4858 329585.6008 -4707.4891 -4669.4858 LINE MINIMIZER BRACKET: DX 1.85515e-05 1.68959e-06 DU -0.00295655 0.00525306 DUDX -502.742 -103.97 -67.6665 PRESSURE: 1042 -4822.11 -171.07 -113.675 -171.07 -4858.42 73.5357 -113.675 73.5357 -4442.05 GPRESSURE: 1042 -4787.89 -170.434 -116.64 -170.121 -4824.21 71.8955 -119.128 71.0659 -4396.42 ENERGY: 1042 2492.2572 3575.7638 5674.5100 11.7166 -88213.3900 1401.8646 0.0000 0.0000 0.0000 -75057.2778 0.0000 -75057.2778 -75057.2778 0.0000 -4707.5255 -4669.5066 329585.6008 -4707.5255 -4669.5066 LINE MINIMIZER REDUCING GRADIENT FROM 20098.2 TO 20.0982 PRESSURE: 1043 -4794.01 -168.178 -118.361 -168.178 -4829.88 71.3568 -118.361 71.3568 -4417.55 GPRESSURE: 1043 -4784.9 -170.75 -117.952 -167.476 -4817.48 70.8069 -120.432 70.0404 -4396.28 ENERGY: 1043 2483.4439 3573.5226 5674.1076 11.7085 -88212.1263 1404.0054 0.0000 0.0000 0.0000 -75065.3383 0.0000 -75065.3383 -75065.3383 0.0000 -4680.4792 -4666.2181 329585.6008 -4680.4792 -4666.2181 PRESSURE: 1044 -4767.56 -165.305 -123.066 -165.305 -4802.97 69.1497 -123.066 69.1497 -4394.85 GPRESSURE: 1044 -4781.98 -171.137 -119.263 -164.888 -4810.74 69.7054 -121.73 68.9935 -4396.23 ENERGY: 1044 2477.1904 3572.2394 5673.7586 11.7562 -88210.9100 1406.4669 0.0000 0.0000 0.0000 -75069.4985 0.0000 -75069.4985 -75069.4985 0.0000 -4655.1230 -4662.9813 329585.6008 -4655.1230 -4662.9813 PRESSURE: 1045 -4719.78 -159.614 -132.369 -159.614 -4754.71 64.5454 -132.369 64.5454 -4354.82 GPRESSURE: 1045 -4776.5 -172.097 -121.701 -159.91 -4797.96 67.3407 -124.162 66.7342 -4396.41 ENERGY: 1045 2472.3613 3572.5453 5673.2200 12.0206 -88208.8942 1412.3831 0.0000 0.0000 0.0000 -75066.3639 0.0000 -75066.3639 -75066.3639 0.0000 -4609.7692 -4656.9587 329585.6008 -4609.7692 -4656.9587 LINE MINIMIZER BRACKET: DX 0.00049396 0.00098792 DU -4.16018 3.13464 DUDX -12311 -4515.55 11119.5 PRESSURE: 1046 -4752.82 -163.62 -125.772 -163.62 -4788.05 67.8332 -125.772 67.8332 -4382.3 GPRESSURE: 1046 -4780.32 -171.388 -119.962 -163.399 -4806.91 69.0422 -122.428 68.3598 -4396.2 ENERGY: 1046 2474.7105 3571.9321 5673.5785 11.8103 -88210.2531 1408.0650 0.0000 0.0000 0.0000 -75070.1567 0.0000 -75070.1567 -75070.1567 0.0000 -4641.0571 -4661.1452 329585.6008 -4641.0571 -4661.1452 LINE MINIMIZER BRACKET: DX 0.000290108 0.000697812 DU -0.658183 3.79282 DUDX -4515.55 68.5255 11119.5 PRESSURE: 1047 -4754.27 -163.782 -125.491 -163.782 -4789.51 67.9696 -125.491 67.9696 -4383.52 GPRESSURE: 1047 -4780.49 -171.356 -119.883 -163.54 -4807.29 69.1113 -122.348 68.4276 -4396.19 ENERGY: 1047 2474.9188 3571.9480 5673.5957 11.8040 -88210.3136 1407.9000 0.0000 0.0000 0.0000 -75070.1471 0.0000 -75070.1471 -75070.1471 0.0000 -4642.4324 -4661.3228 329585.6008 -4642.4324 -4661.3228 LINE MINIMIZER BRACKET: DX 2.90108e-05 0.000697812 DU -0.00961221 3.79282 DUDX -390.207 68.5255 11119.5 PRESSURE: 1048 -4752.97 -163.638 -125.748 -163.638 -4788.19 67.8467 -125.748 67.8467 -4382.42 GPRESSURE: 1048 -4780.34 -171.387 -119.959 -163.416 -4806.95 69.0492 -122.425 68.3665 -4396.19 ENERGY: 1048 2474.7310 3571.9335 5673.5802 11.8097 -88210.2591 1408.0485 0.0000 0.0000 0.0000 -75070.1563 0.0000 -75070.1563 -75070.1563 0.0000 -4641.1944 -4661.1629 329585.6008 -4641.1944 -4661.1629 LINE MINIMIZER BRACKET: DX 2.90108e-06 0.000697812 DU -0.00037204 3.79282 DUDX 22.6469 68.5255 11119.5 PRESSURE: 1049 -4752.82 -163.62 -125.772 -163.62 -4788.05 67.8332 -125.772 67.8332 -4382.3 GPRESSURE: 1049 -4780.32 -171.388 -119.962 -163.399 -4806.91 69.0422 -122.428 68.3598 -4396.2 ENERGY: 1049 2474.7105 3571.9321 5673.5785 11.8103 -88210.2531 1408.0650 0.0000 0.0000 0.0000 -75070.1567 0.0000 -75070.1567 -75070.1567 0.0000 -4641.0571 -4661.1452 329585.6008 -4641.0571 -4661.1452 LINE MINIMIZER REDUCING GRADIENT FROM 18317.2 TO 18.3172 PRESSURE: 1050 -4762 -160.804 -125.746 -160.804 -4799.42 70.594 -125.746 70.594 -4391.06 GPRESSURE: 1050 -4778.89 -168.457 -120.418 -159.499 -4810.67 71.5859 -123.251 70.5893 -4396.77 TIMING: 1050 CPU: 414.295, 0.383044/step Wall: 414.295, 0.383044/step, 0.313883 hours remaining, 2553.117188 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 2475.3398 3574.2946 5673.1728 11.6716 -88223.9130 1411.8061 0.0000 0.0000 0.0000 -75077.6280 0.0000 -75077.6280 -75077.6280 0.0000 -4650.8267 -4662.1078 329585.6008 -4650.8267 -4662.1078 PRESSURE: 1051 -4772.63 -157.919 -125.627 -157.919 -4812.27 73.236 -125.627 73.236 -4401.4 GPRESSURE: 1051 -4777.51 -165.474 -120.77 -155.544 -4814.45 74.0468 -123.975 72.7223 -4397.39 ENERGY: 1051 2478.2691 3577.5355 5672.8091 11.5730 -88237.6338 1415.8426 0.0000 0.0000 0.0000 -75081.6045 0.0000 -75081.6045 -75081.6045 0.0000 -4662.0986 -4663.1167 329585.6008 -4662.0986 -4663.1167 PRESSURE: 1052 -4798.14 -152.15 -125.101 -152.15 -4842.41 78.1663 -125.101 78.1663 -4426.96 GPRESSURE: 1052 -4774.79 -159.578 -121.149 -147.672 -4822.16 78.7081 -125.128 76.7109 -4398.89 ENERGY: 1052 2491.0425 3586.6475 5672.2071 11.4975 -88265.3043 1424.8342 0.0000 0.0000 0.0000 -75079.0755 0.0000 -75079.0755 -75079.0755 0.0000 -4689.1711 -4665.2829 329585.6008 -4689.1711 -4665.2829 LINE MINIMIZER BRACKET: DX 0.000497992 0.000995985 DU -3.97654 2.52904 DUDX -11374.8 -4414.59 9572.32 PRESSURE: 1053 -4780.2 -156.133 -125.473 -156.133 -4821.18 74.8876 -125.473 74.8876 -4408.83 GPRESSURE: 1053 -4776.73 -163.637 -120.91 -153.081 -4816.87 75.602 -124.356 74.0642 -4397.85 ENERGY: 1053 2481.3239 3580.0482 5672.5998 11.5314 -88246.4106 1418.5619 0.0000 0.0000 0.0000 -75082.3453 0.0000 -75082.3453 -75082.3453 0.0000 -4670.0713 -4663.8154 329585.6008 -4670.0713 -4663.8154 LINE MINIMIZER BRACKET: DX 0.000316147 0.000679837 DU -0.740815 3.26985 DUDX -4414.59 14.1456 9572.32 LINE MINIMIZER REDUCING GRADIENT FROM 18465.3 TO 18.4653 PRESSURE: 1054 -4796.65 -161.591 -123.965 -161.591 -4832.22 74.9462 -123.965 74.9462 -4406.58 GPRESSURE: 1054 -4779.49 -167.77 -120.1 -157.152 -4817.42 75.5184 -122.97 74.8009 -4390.07 ENERGY: 1054 2485.0006 3582.7325 5672.1204 11.4393 -88262.6333 1421.9436 0.0000 0.0000 0.0000 -75089.3968 0.0000 -75089.3968 -75089.3968 0.0000 -4678.4846 -4662.3292 329585.6008 -4678.4846 -4662.3292 PRESSURE: 1055 -4814.48 -167.028 -122.424 -167.028 -4844.72 75.0732 -122.424 75.0732 -4405.82 GPRESSURE: 1055 -4782.27 -171.891 -119.234 -161.227 -4818.09 75.5323 -121.517 75.6348 -4382.33 ENERGY: 1055 2491.1574 3586.3371 5671.6852 11.4091 -88278.8776 1425.6185 0.0000 0.0000 0.0000 -75092.6703 0.0000 -75092.6703 -75092.6703 0.0000 -4688.3407 -4660.8968 329585.6008 -4688.3407 -4660.8968 PRESSURE: 1056 -4854.59 -177.939 -119.283 -177.939 -4874.1 75.3249 -119.283 75.3249 -4409.45 GPRESSURE: 1056 -4788.23 -180.232 -117.346 -169.482 -4819.73 75.6524 -118.486 77.4095 -4367.63 ENERGY: 1056 2510.9049 3596.3118 5670.9490 11.5339 -88311.7528 1433.8911 0.0000 0.0000 0.0000 -75088.1621 0.0000 -75088.1621 -75088.1621 0.0000 -4712.7150 -4658.5278 329585.6008 -4712.7150 -4658.5278 LINE MINIMIZER BRACKET: DX 0.00048052 0.00096104 DU -3.2735 4.5082 DUDX -10771.2 -3061.17 12428.6 PRESSURE: 1057 -4821.93 -169.174 -121.84 -169.174 -4850.03 75.122 -121.84 75.122 -4406.05 GPRESSURE: 1057 -4783.42 -173.524 -118.908 -162.842 -4818.34 75.5468 -120.963 75.9742 -4379.4 ENERGY: 1057 2494.2712 3588.0142 5671.5256 11.4142 -88285.3332 1427.1527 0.0000 0.0000 0.0000 -75092.9554 0.0000 -75092.9554 -75092.9554 0.0000 -4692.6689 -4660.3862 329585.6008 -4692.6689 -4660.3862 LINE MINIMIZER BRACKET: DX 0.000189748 0.000771292 DU -0.285059 4.79326 DUDX -3061.17 -11.1356 12428.6 LINE MINIMIZER REDUCING GRADIENT FROM 22268.7 TO 22.2687 PRESSURE: 1058 -4805.72 -161.715 -121.989 -161.715 -4835.66 72.9112 -121.989 72.9112 -4401.3 GPRESSURE: 1058 -4775.71 -166.203 -118.944 -155.39 -4812.65 73.5021 -121.254 74.1808 -4385.99 ENERGY: 1058 2489.8924 3588.8683 5671.2123 11.4822 -88292.3282 1430.5470 0.0000 0.0000 0.0000 -75100.3261 0.0000 -75100.3261 -75100.3261 0.0000 -4680.8926 -4658.1146 329585.6008 -4680.8926 -4658.1146 PRESSURE: 1059 -4791.19 -154.138 -122.092 -154.138 -4823.17 70.5172 -122.092 70.5172 -4398.77 GPRESSURE: 1059 -4768.08 -158.768 -118.874 -147.825 -4807.22 71.3242 -121.44 72.2432 -4393.04 ENERGY: 1059 2488.4016 3590.7154 5670.9462 11.6368 -88299.5438 1434.2898 0.0000 0.0000 0.0000 -75103.5540 0.0000 -75103.5540 -75103.5540 0.0000 -4671.0424 -4656.1158 329585.6008 -4671.0424 -4656.1158 PRESSURE: 1060 -4767 -138.958 -122.02 -138.958 -4803.35 65.6529 -122.02 65.6529 -4399.42 GPRESSURE: 1060 -4752.91 -143.869 -118.265 -132.708 -4796.73 67.0303 -121.388 68.3922 -4407.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2494.0851 3597.3948 5670.5552 12.2078 -88314.2393 1442.8865 0.0000 0.0000 0.0000 -75097.1099 0.0000 -75097.1099 -75097.1099 0.0000 -4656.5901 -4652.3906 329585.6008 -4656.5901 -4652.3906 LINE MINIMIZER BRACKET: DX 0.000428296 0.000856593 DU -3.22797 6.44412 DUDX -12373.6 -2445.38 17552.2 PRESSURE: 1061 -4787.8 -152.267 -122.069 -152.267 -4820.32 69.9304 -122.069 69.9304 -4398.34 GPRESSURE: 1061 -4766.15 -156.935 -118.8 -145.958 -4805.85 70.7962 -121.433 71.7745 -4394.7 ENERGY: 1061 2488.4770 3591.3203 5670.8881 11.6881 -88301.2632 1435.2629 0.0000 0.0000 0.0000 -75103.6269 0.0000 -75103.6269 -75103.6269 0.0000 -4668.8196 -4655.5668 329585.6008 -4668.8196 -4655.5668 LINE MINIMIZER BRACKET: DX 0.000105067 0.000751525 DU -0.072842 6.51696 DUDX -2445.38 -3.40553 17552.2 LINE MINIMIZER REDUCING GRADIENT FROM 16543.9 TO 16.5439 PRESSURE: 1062 -4766.44 -154.998 -119.633 -154.998 -4799.19 66.5597 -119.633 66.5597 -4371.61 GPRESSURE: 1062 -4766.34 -159.121 -116.797 -149.458 -4804.35 69.1856 -119.402 69.8173 -4385.6 ENERGY: 1062 2479.5037 3589.3994 5670.6987 11.6668 -88300.3113 1438.6988 0.0000 0.0000 0.0000 -75110.3439 0.0000 -75110.3439 -75110.3439 0.0000 -4645.7482 -4652.0992 329585.6008 -4645.7482 -4652.0992 PRESSURE: 1063 -4746.37 -157.78 -117.184 -157.78 -4779.29 63.1667 -117.184 63.1667 -4346.12 GPRESSURE: 1063 -4766.58 -161.357 -114.737 -152.998 -4802.85 67.5966 -117.323 67.8751 -4376.47 ENERGY: 1063 2472.3944 3588.2240 5670.5375 11.6837 -88299.3721 1442.3643 0.0000 0.0000 0.0000 -75114.1681 0.0000 -75114.1681 -75114.1681 0.0000 -4623.9285 -4648.6337 329585.6008 -4623.9285 -4648.6337 PRESSURE: 1064 -4710 -163.344 -111.979 -163.344 -4743.5 56.1687 -111.979 56.1687 -4298.75 GPRESSURE: 1064 -4767.08 -165.806 -110.168 -160.049 -4800.19 64.3372 -112.742 63.8995 -4357.97 ENERGY: 1064 2463.7736 3588.1119 5670.2991 11.8308 -88297.5836 1450.4069 0.0000 0.0000 0.0000 -75113.1614 0.0000 -75113.1614 -75113.1614 0.0000 -4584.0833 -4641.7488 329585.6008 -4584.0833 -4641.7488 LINE MINIMIZER BRACKET: DX 0.000486917 0.000973834 DU -3.82421 1.00672 DUDX -10747.1 -4938.66 6725.57 PRESSURE: 1065 -4730.68 -160.078 -115.061 -160.078 -4763.75 60.3368 -115.061 60.3368 -4325.99 GPRESSURE: 1065 -4766.74 -163.197 -112.895 -155.914 -4801.61 66.2952 -115.479 66.276 -4368.9 ENERGY: 1065 2467.9245 3587.8156 5670.4253 11.7263 -88298.5868 1445.5728 0.0000 0.0000 0.0000 -75115.1223 0.0000 -75115.1223 -75115.1223 0.0000 -4606.8057 -4645.7495 329585.6008 -4606.8057 -4645.7495 LINE MINIMIZER BRACKET: DX 0.000402637 0.000571198 DU -0.954179 1.9609 DUDX -4938.66 -124.783 6725.57 PRESSURE: 1066 -4728.5 -160.422 -114.759 -160.422 -4761.64 59.9148 -114.759 59.9148 -4323.19 GPRESSURE: 1066 -4766.74 -163.474 -112.632 -156.347 -4801.45 66.0921 -115.214 66.0308 -4367.81 ENERGY: 1066 2467.3937 3587.7990 5670.4110 11.7345 -88298.4734 1446.0412 0.0000 0.0000 0.0000 -75115.0941 0.0000 -75115.0941 -75115.0941 0.0000 -4604.4422 -4645.3358 329585.6008 -4604.4422 -4645.3358 LINE MINIMIZER BRACKET: DX 0.000402637 5.71198e-05 DU -0.954179 0.0282147 DUDX -4938.66 -124.783 559.001 PRESSURE: 1067 -4730.46 -160.112 -115.037 -160.112 -4763.54 60.3031 -115.037 60.3031 -4325.71 GPRESSURE: 1067 -4766.74 -163.224 -112.875 -155.956 -4801.6 66.2833 -115.458 66.2602 -4368.79 ENERGY: 1067 2467.8698 3587.8135 5670.4239 11.7271 -88298.5776 1445.6199 0.0000 0.0000 0.0000 -75115.1234 0.0000 -75115.1234 -75115.1234 0.0000 -4606.5692 -4645.7104 329585.6008 -4606.5692 -4645.7104 LINE MINIMIZER BRACKET: DX 5.75974e-06 5.136e-05 DU -0.00113541 0.0293501 DUDX -124.783 -55.8358 559.001 PRESSURE: 1068 -4730.27 -160.145 -115.007 -160.145 -4763.35 60.2644 -115.007 60.2644 -4325.45 GPRESSURE: 1068 -4766.75 -163.251 -112.849 -155.998 -4801.58 66.2642 -115.432 66.2375 -4368.69 ENERGY: 1068 2467.8213 3587.8116 5670.4226 11.7278 -88298.5674 1445.6619 0.0000 0.0000 0.0000 -75115.1222 0.0000 -75115.1222 -75115.1222 0.0000 -4606.3562 -4645.6733 329585.6008 -4606.3562 -4645.6733 LINE MINIMIZER BRACKET: DX 5.75974e-06 5.136e-06 DU -0.00113541 0.00123043 DUDX -124.783 -55.8358 5.65671 LINE MINIMIZER REDUCING GRADIENT FROM 17664.5 TO 17.6645 PRESSURE: 1069 -4733.41 -157.306 -114.331 -157.306 -4774.21 60.0132 -114.331 60.0132 -4336.82 GPRESSURE: 1069 -4760.62 -159.51 -112.047 -152.907 -4801.23 65.1264 -114.294 65.3217 -4369.41 ENERGY: 1069 2470.8649 3586.9145 5670.0124 11.5843 -88310.4597 1449.5462 0.0000 0.0000 0.0000 -75121.5374 0.0000 -75121.5374 -75121.5374 0.0000 -4614.8131 -4643.7536 329585.6008 -4614.8131 -4643.7536 PRESSURE: 1070 -4738.15 -154.419 -113.606 -154.419 -4786.49 59.7985 -113.606 59.7985 -4349.69 GPRESSURE: 1070 -4754.85 -155.734 -111.181 -149.766 -4801.06 64.0541 -113.09 64.4763 -4370.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2475.9940 3586.7063 5669.6458 11.5093 -88322.5278 1453.6449 0.0000 0.0000 0.0000 -75125.0274 0.0000 -75125.0274 -75125.0274 0.0000 -4624.7765 -4642.0859 329585.6008 -4624.7765 -4642.0859 PRESSURE: 1071 -4751.63 -148.704 -112.096 -148.704 -4815.43 59.167 -112.096 59.167 -4379.62 GPRESSURE: 1071 -4743.54 -148.245 -109.366 -143.567 -4801.4 61.7841 -110.574 62.6532 -4372.57 ENERGY: 1071 2492.5189 3588.3576 5669.0429 11.5625 -88346.9230 1462.4998 0.0000 0.0000 0.0000 -75122.9413 0.0000 -75122.9413 -75122.9413 0.0000 -4648.8938 -4639.1693 329585.6008 -4648.8938 -4639.1693 LINE MINIMIZER BRACKET: DX 0.000452921 0.000905842 DU -3.49004 2.08609 DUDX -11001.4 -4328.46 9059.68 PRESSURE: 1072 -4741.89 -152.6 -113.15 -152.6 -4795.29 59.581 -113.15 59.581 -4358.82 GPRESSURE: 1072 -4751.05 -153.33 -110.626 -147.787 -4801.08 63.2885 -112.313 63.8558 -4371 ENERGY: 1072 2480.4679 3586.9422 5669.4300 11.4970 -88330.4251 1456.4374 0.0000 0.0000 0.0000 -75125.6505 0.0000 -75125.6505 -75125.6505 0.0000 -4632.0028 -4641.0407 329585.6008 -4632.0028 -4641.0407 LINE MINIMIZER BRACKET: DX 0.000295632 0.00061021 DU -0.623064 2.70915 DUDX -4328.46 34.5164 9059.68 PRESSURE: 1073 -4741.52 -152.775 -113.197 -152.775 -4794.42 59.6091 -113.197 59.6091 -4357.93 GPRESSURE: 1073 -4751.45 -153.563 -110.682 -147.976 -4801.1 63.371 -112.391 63.9224 -4370.98 ENERGY: 1073 2479.9805 3586.9054 5669.4508 11.4969 -88329.6635 1456.1540 0.0000 0.0000 0.0000 -75125.6759 0.0000 -75125.6759 -75125.6759 0.0000 -4631.2883 -4641.1773 329585.6008 -4631.2883 -4641.1773 LINE MINIMIZER BRACKET: DX 0.000266069 2.95632e-05 DU -0.648518 0.0254542 DUDX -4328.46 -401.913 34.5164 PRESSURE: 1074 -4741.58 -152.748 -113.19 -152.748 -4794.56 59.6015 -113.19 59.6015 -4358.08 GPRESSURE: 1074 -4751.38 -153.527 -110.674 -147.947 -4801.1 63.3545 -112.38 63.9089 -4370.99 ENERGY: 1074 2480.0574 3586.9111 5669.4475 11.4969 -88329.7863 1456.1990 0.0000 0.0000 0.0000 -75125.6744 0.0000 -75125.6744 -75125.6744 0.0000 -4631.4036 -4641.1576 329585.6008 -4631.4036 -4641.1576 LINE MINIMIZER BRACKET: DX 0.000266069 4.7041e-06 DU -0.648518 0.00152745 DUDX -4328.46 -401.913 -332.486 PRESSURE: 1075 -4741.52 -152.775 -113.197 -152.775 -4794.42 59.6091 -113.197 59.6091 -4357.93 GPRESSURE: 1075 -4751.45 -153.563 -110.682 -147.976 -4801.1 63.371 -112.391 63.9224 -4370.98 ENERGY: 1075 2479.9805 3586.9054 5669.4508 11.4969 -88329.6635 1456.1540 0.0000 0.0000 0.0000 -75125.6759 0.0000 -75125.6759 -75125.6759 0.0000 -4631.2883 -4641.1773 329585.6008 -4631.2883 -4641.1773 LINE MINIMIZER REDUCING GRADIENT FROM 20602.4 TO 20.6024 PRESSURE: 1076 -4761.93 -157.701 -110.198 -157.701 -4813.44 63.4722 -110.198 63.4722 -4385.08 GPRESSURE: 1076 -4753.25 -158.133 -108.059 -153.073 -4800.02 65.0868 -109.83 65.0178 -4375.91 ENERGY: 1076 2486.4999 3586.1408 5668.9534 11.5046 -88345.9212 1460.4575 0.0000 0.0000 0.0000 -75132.3652 0.0000 -75132.3652 -75132.3652 0.0000 -4653.4822 -4643.0598 329585.6008 -4653.4822 -4643.0598 PRESSURE: 1077 -4783.86 -162.757 -107.287 -162.757 -4833.93 67.4224 -107.287 67.4224 -4413.97 GPRESSURE: 1077 -4755.13 -162.815 -105.495 -158.265 -4798.98 66.9243 -107.321 66.2393 -4381.18 ENERGY: 1077 2495.8293 3586.2380 5668.5026 11.5801 -88362.1746 1464.9829 0.0000 0.0000 0.0000 -75135.0417 0.0000 -75135.0417 -75135.0417 0.0000 -4677.2532 -4645.0948 329585.6008 -4677.2532 -4645.0948 PRESSURE: 1078 -4832.66 -172.967 -101.464 -172.967 -4880.14 75.285 -101.464 75.285 -4476.9 GPRESSURE: 1078 -4759.55 -172.204 -100.277 -168.668 -4797.84 70.7017 -102.216 68.7648 -4392.62 ENERGY: 1078 2522.9270 3589.0213 5667.7413 11.9290 -88394.9955 1474.7131 0.0000 0.0000 0.0000 -75128.6638 0.0000 -75128.6638 -75128.6638 0.0000 -4729.8988 -4650.0024 329585.6008 -4729.8988 -4650.0024 LINE MINIMIZER BRACKET: DX 0.000416273 0.000832545 DU -2.67653 6.37791 DUDX -11187.2 -1764.7 17123.2 PRESSURE: 1079 -4788.41 -163.783 -106.702 -163.783 -4838.26 68.2278 -106.702 68.2278 -4419.93 GPRESSURE: 1079 -4755.51 -163.765 -104.972 -159.315 -4798.82 67.3144 -106.813 66.5054 -4382.24 ENERGY: 1079 2498.0325 3586.3609 5668.4181 11.6032 -88365.4289 1465.9149 0.0000 0.0000 0.0000 -75135.0992 0.0000 -75135.0992 -75135.0992 0.0000 -4682.2011 -4645.5255 329585.6008 -4682.2011 -4645.5255 LINE MINIMIZER BRACKET: DX 8.32545e-05 0.000749291 DU -0.0574737 6.43538 DUDX -1764.7 121.318 17123.2 PRESSURE: 1080 -4787.96 -163.673 -106.758 -163.673 -4837.83 68.1539 -106.758 68.1539 -4419.34 GPRESSURE: 1080 -4755.47 -163.663 -105.022 -159.203 -4798.84 67.2812 -106.861 66.4854 -4382.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2497.8072 3586.3471 5668.4265 11.6008 -88365.1074 1465.8213 0.0000 0.0000 0.0000 -75135.1046 0.0000 -75135.1046 -75135.1046 0.0000 -4681.7081 -4645.4868 329585.6008 -4681.7081 -4645.4868 LINE MINIMIZER BRACKET: DX 7.49291e-05 8.32545e-06 DU -0.0628642 0.00539054 DUDX -1764.7 -67.2422 121.318 PRESSURE: 1081 -4788 -163.687 -106.754 -163.687 -4837.87 68.1607 -106.754 68.1607 -4419.4 GPRESSURE: 1081 -4755.47 -163.677 -105.019 -159.218 -4798.84 67.2842 -106.858 66.4871 -4382.15 ENERGY: 1081 2497.8297 3586.3484 5668.4256 11.6010 -88365.1388 1465.8307 0.0000 0.0000 0.0000 -75135.1034 0.0000 -75135.1034 -75135.1034 0.0000 -4681.7565 -4645.4898 329585.6008 -4681.7565 -4645.4898 LINE MINIMIZER BRACKET: DX 7.49291e-05 8.32545e-07 DU -0.0628642 0.0011898 DUDX -1764.7 -67.2422 -48.4077 PRESSURE: 1082 -4787.96 -163.673 -106.758 -163.673 -4837.83 68.1539 -106.758 68.1539 -4419.34 GPRESSURE: 1082 -4755.47 -163.663 -105.022 -159.203 -4798.84 67.2812 -106.861 66.4854 -4382.14 ENERGY: 1082 2497.8072 3586.3471 5668.4265 11.6008 -88365.1074 1465.8213 0.0000 0.0000 0.0000 -75135.1046 0.0000 -75135.1046 -75135.1046 0.0000 -4681.7081 -4645.4868 329585.6008 -4681.7081 -4645.4868 LINE MINIMIZER REDUCING GRADIENT FROM 18425.6 TO 18.4256 PRESSURE: 1083 -4776.86 -161.292 -105.889 -161.292 -4832.7 65.3749 -105.889 65.3749 -4414.97 GPRESSURE: 1083 -4749.82 -160.366 -105.658 -156.758 -4798.42 64.894 -107.335 62.9501 -4378.72 ENERGY: 1083 2496.5006 3583.2105 5667.9227 11.5810 -88370.1829 1469.2455 0.0000 0.0000 0.0000 -75141.7226 0.0000 -75141.7226 -75141.7226 0.0000 -4674.8442 -4642.3187 329585.6008 -4674.8442 -4642.3187 PRESSURE: 1084 -4767.17 -158.93 -105.059 -158.93 -4829.07 62.5262 -105.059 62.5262 -4411.92 GPRESSURE: 1084 -4744.25 -157.075 -106.304 -154.303 -4798.15 62.4684 -107.824 59.3799 -4375.32 ENERGY: 1084 2496.9343 3580.7232 5667.4523 11.6034 -88375.3179 1472.8649 0.0000 0.0000 0.0000 -75145.7396 0.0000 -75145.7396 -75145.7396 0.0000 -4669.3867 -4639.2393 329585.6008 -4669.3867 -4639.2393 PRESSURE: 1085 -4751.98 -154.255 -103.505 -154.255 -4826.46 56.7179 -103.505 56.7179 -4410.12 GPRESSURE: 1085 -4733.26 -150.502 -107.615 -149.397 -4798.27 57.5917 -108.828 52.2268 -4368.92 ENERGY: 1085 2503.0374 3577.6969 5666.6127 11.7750 -88385.9164 1480.7041 0.0000 0.0000 0.0000 -75146.0903 0.0000 -75146.0903 -75146.0903 0.0000 -4662.8526 -4633.4814 329585.6008 -4662.8526 -4633.4814 PRESSURE: 1086 -4738.7 -144.791 -101.101 -144.791 -4838.87 44.4009 -101.101 44.4009 -4422.77 GPRESSURE: 1086 -4712.21 -137.1 -110.669 -139.247 -4800.06 47.4272 -111.31 37.545 -4356.89 ENERGY: 1086 2536.3651 3579.4439 5665.3463 12.6260 -88408.0544 1498.8938 0.0000 0.0000 0.0000 -75115.3792 0.0000 -75115.3792 -75115.3792 0.0000 -4666.7793 -4623.0523 329585.6008 -4666.7793 -4623.0523 LINE MINIMIZER BRACKET: DX 0.0008576 0.0017152 DU -0.350611 30.711 DUDX -6380.89 5737.08 30312.5 PRESSURE: 1087 -4758.45 -156.392 -104.217 -156.392 -4827 59.4289 -104.217 59.4289 -4410.34 GPRESSURE: 1087 -4738.44 -153.533 -107 -151.646 -4798.2 59.8556 -108.361 55.5523 -4371.93 ENERGY: 1087 2499.3185 3578.7860 5666.9877 11.6739 -88380.9914 1476.9444 0.0000 0.0000 0.0000 -75147.2809 0.0000 -75147.2809 -75147.2809 0.0000 -4665.2660 -4636.1907 329585.6008 -4665.2660 -4636.1907 LINE MINIMIZER BRACKET: DX 0.000457324 0.000400276 DU -1.54121 1.1906 DUDX -6380.89 70.0491 5737.08 PRESSURE: 1088 -4759.22 -156.646 -104.29 -156.646 -4827.11 59.7246 -104.29 59.7246 -4410.44 GPRESSURE: 1088 -4738.98 -153.887 -106.92 -151.911 -4798.17 60.1024 -108.297 55.9196 -4372.28 ENERGY: 1088 2498.9907 3578.9465 5667.0325 11.6647 -88380.4068 1476.5262 0.0000 0.0000 0.0000 -75147.2463 0.0000 -75147.2463 -75147.2463 0.0000 -4665.5898 -4636.4755 329585.6008 -4665.5898 -4636.4755 LINE MINIMIZER BRACKET: DX 4.57324e-05 0.000400276 DU -0.0345474 1.1906 DUDX -576.117 70.0491 5737.08 PRESSURE: 1089 -4758.53 -156.417 -104.227 -156.417 -4827.01 59.4563 -104.227 59.4563 -4410.35 GPRESSURE: 1089 -4738.49 -153.568 -106.994 -151.673 -4798.2 59.8777 -108.357 55.5869 -4371.96 ENERGY: 1089 2499.2848 3578.8018 5666.9922 11.6729 -88380.9311 1476.9025 0.0000 0.0000 0.0000 -75147.2769 0.0000 -75147.2769 -75147.2769 0.0000 -4665.2956 -4636.2167 329585.6008 -4665.2956 -4636.2167 LINE MINIMIZER BRACKET: DX 4.57324e-06 0.000400276 DU -0.00393855 1.1906 DUDX 5.46508 70.0491 5737.08 PRESSURE: 1090 -4758.45 -156.392 -104.217 -156.392 -4827 59.4289 -104.217 59.4289 -4410.34 GPRESSURE: 1090 -4738.44 -153.533 -107 -151.646 -4798.2 59.8556 -108.361 55.5523 -4371.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2499.3185 3578.7860 5666.9877 11.6739 -88380.9914 1476.9444 0.0000 0.0000 0.0000 -75147.2809 0.0000 -75147.2809 -75147.2809 0.0000 -4665.2660 -4636.1907 329585.6008 -4665.2660 -4636.1907 LINE MINIMIZER REDUCING GRADIENT FROM 18721 TO 18.721 PRESSURE: 1091 -4721.4 -162.123 -106.674 -162.123 -4787.02 57.7667 -106.674 57.7667 -4361.59 GPRESSURE: 1091 -4733.36 -155.4 -109.683 -153.131 -4793.91 58.8419 -110.955 55.1568 -4355.53 ENERGY: 1091 2486.0743 3572.7921 5666.2038 11.5615 -88379.4978 1484.7935 0.0000 0.0000 0.0000 -75158.0726 0.0000 -75158.0726 -75158.0726 0.0000 -4623.3374 -4627.6000 329585.6008 -4623.3374 -4627.6000 PRESSURE: 1092 -4690.14 -167.464 -109.074 -167.464 -4752.7 56.0373 -109.074 56.0373 -4318.16 GPRESSURE: 1092 -4728.66 -156.949 -112.18 -154.253 -4789.94 57.8033 -113.391 54.7493 -4339.34 ENERGY: 1092 2479.2361 3569.1267 5665.5771 11.6422 -88378.2911 1493.4100 0.0000 0.0000 0.0000 -75159.2990 0.0000 -75159.2990 -75159.2990 0.0000 -4587.0005 -4619.3143 329585.6008 -4587.0005 -4619.3143 PRESSURE: 1093 -4644.69 -177.659 -113.942 -177.659 -4700.74 52.5956 -113.942 52.5956 -4247.46 GPRESSURE: 1093 -4720.02 -159.752 -116.904 -156.148 -4782.58 55.803 -118.089 54.0657 -4307.91 ENERGY: 1093 2484.9225 3568.7994 5664.8015 12.3869 -88376.7339 1513.0914 0.0000 0.0000 0.0000 -75132.7322 0.0000 -75132.7322 -75132.7322 0.0000 -4530.9607 -4603.5041 329585.6008 -4530.9607 -4603.5041 LINE MINIMIZER BRACKET: DX 0.000827229 0.00165446 DU -1.22643 26.5669 DUDX -7232.2 4325.29 27776.3 PRESSURE: 1094 -4701.07 -165.506 -108.221 -165.506 -4764.8 56.6849 -108.221 56.6849 -4333.68 GPRESSURE: 1094 -4730.33 -156.396 -111.304 -153.864 -4791.37 58.1857 -112.535 54.8988 -4345.32 ENERGY: 1094 2481.0324 3570.2192 5665.7919 11.5895 -88378.6811 1490.1097 0.0000 0.0000 0.0000 -75159.9384 0.0000 -75159.9384 -75159.9384 0.0000 -4599.8497 -4622.3364 329585.6008 -4599.8497 -4622.3364 LINE MINIMIZER BRACKET: DX 0.000519198 0.000308031 DU -1.86577 0.639342 DUDX -7232.2 11.541 4325.29 LINE MINIMIZER REDUCING GRADIENT FROM 18460.1 TO 18.4601 PRESSURE: 1095 -4720.87 -167.109 -114.765 -167.109 -4781.48 57.8911 -114.765 57.8911 -4361.19 GPRESSURE: 1095 -4727.23 -156.886 -111.777 -157.026 -4785.35 58.6709 -114.218 53.9928 -4354.31 ENERGY: 1095 2486.7410 3571.2429 5665.2075 11.5273 -88403.2001 1498.2030 0.0000 0.0000 0.0000 -75170.2783 0.0000 -75170.2783 -75170.2783 0.0000 -4621.1785 -4622.2977 329585.6008 -4621.1785 -4622.2977 PRESSURE: 1096 -4746.07 -168.615 -121.109 -168.615 -4803.87 59.1357 -121.109 59.1357 -4394.02 GPRESSURE: 1096 -4724.55 -157.359 -112.005 -160.156 -4779.9 59.2997 -115.647 53.2408 -4363.69 ENERGY: 1096 2498.8598 3574.5898 5664.7547 11.6016 -88428.1117 1507.1356 0.0000 0.0000 0.0000 -75171.1701 0.0000 -75171.1701 -75171.1701 0.0000 -4647.9851 -4622.7116 329585.6008 -4647.9851 -4622.7116 PRESSURE: 1097 -4811.86 -170.754 -133.332 -170.754 -4865.82 61.517 -133.332 61.517 -4475.16 GPRESSURE: 1097 -4719.5 -157.696 -111.931 -165.698 -4770.7 60.7321 -117.912 51.9743 -4383.24 ENERGY: 1097 2542.4388 3588.2547 5664.2396 12.1559 -88478.8477 1527.6327 0.0000 0.0000 0.0000 -75144.1260 0.0000 -75144.1260 -75144.1260 0.0000 -4717.6102 -4624.4819 329585.6008 -4717.6102 -4624.4819 LINE MINIMIZER BRACKET: DX 0.000818366 0.00163673 DU -0.891794 27.0442 DUDX -6882.82 4732.24 28217.7 PRESSURE: 1098 -4735.2 -168.063 -118.534 -168.063 -4794.02 58.5897 -118.534 58.5897 -4379.97 GPRESSURE: 1098 -4725.62 -157.219 -111.916 -158.937 -4781.99 58.9929 -115.076 53.4901 -4359.76 ENERGY: 1098 2493.1605 3572.9494 5664.9229 11.5550 -88417.9095 1503.4025 0.0000 0.0000 0.0000 -75171.9194 0.0000 -75171.9194 -75171.9194 0.0000 -4636.3958 -4622.4552 329585.6008 -4636.3958 -4622.4552 LINE MINIMIZER BRACKET: DX 0.000485772 0.000332595 DU -1.64101 0.749212 DUDX -6882.82 4.92107 4732.24 LINE MINIMIZER REDUCING GRADIENT FROM 21505.5 TO 21.5055 PRESSURE: 1099 -4768.7 -160.471 -125.846 -160.471 -4835.51 56.3036 -125.846 56.3036 -4387.73 GPRESSURE: 1099 -4723.86 -151.473 -118.001 -156.583 -4788.68 58.8111 -122.25 51.4878 -4344.62 ENERGY: 1099 2502.5064 3577.3053 5664.5366 11.3516 -88451.1267 1513.3807 0.0000 0.0000 0.0000 -75182.0459 0.0000 -75182.0459 -75182.0459 0.0000 -4663.9812 -4619.0520 329585.6008 -4663.9812 -4619.0520 PRESSURE: 1100 -4808.16 -152.57 -133.029 -152.57 -4883.77 53.957 -133.029 53.957 -4401.44 GPRESSURE: 1100 -4722.36 -145.444 -123.834 -153.944 -4796.41 58.5614 -129.214 49.4071 -4329.81 TIMING: 1100 CPU: 433.515, 0.384392/step Wall: 433.515, 0.384392/step, 0.309649 hours remaining, 2553.117188 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 2520.3689 3584.2331 5664.2610 11.3177 -88484.6469 1524.2883 0.0000 0.0000 0.0000 -75180.1779 0.0000 -75180.1779 -75180.1779 0.0000 -4697.7927 -4616.1939 329585.6008 -4697.7927 -4616.1939 LINE MINIMIZER BRACKET: DX 0.000745186 0.000745186 DU -10.1266 1.868 DUDX -21505.5 -5577.15 10450.1 PRESSURE: 1101 -4781.63 -157.829 -128.318 -157.829 -4851.35 55.5015 -128.318 55.5015 -4391.79 GPRESSURE: 1101 -4723.31 -149.471 -120.014 -155.753 -4791.19 58.7373 -124.653 50.7811 -4339.48 ENERGY: 1101 2507.7045 3579.4046 5664.4290 11.3207 -88462.6415 1517.0359 0.0000 0.0000 0.0000 -75182.7467 0.0000 -75182.7467 -75182.7467 0.0000 -4674.9268 -4617.9905 329585.6008 -4674.9268 -4617.9905 LINE MINIMIZER BRACKET: DX 0.000257055 0.000488132 DU -0.700749 2.56875 DUDX -5577.15 -62.2471 10450.1 PRESSURE: 1102 -4784.14 -157.297 -128.772 -157.297 -4854.46 55.3537 -128.772 55.3537 -4392.6 GPRESSURE: 1102 -4723.18 -149.061 -120.384 -155.565 -4791.68 58.7276 -125.095 50.6527 -4338.46 ENERGY: 1102 2508.8061 3579.8379 5664.4101 11.3171 -88464.8145 1517.7426 0.0000 0.0000 0.0000 -75182.7006 0.0000 -75182.7006 -75182.7006 0.0000 -4677.0682 -4617.7747 329585.6008 -4677.0682 -4617.7747 LINE MINIMIZER BRACKET: DX 0.000257055 4.88132e-05 DU -0.700749 0.0460301 DUDX -5577.15 -62.2471 986.488 PRESSURE: 1103 -4781.88 -157.768 -128.368 -157.768 -4851.67 55.4845 -128.368 55.4845 -4391.86 GPRESSURE: 1103 -4723.3 -149.423 -120.055 -155.727 -4791.24 58.7336 -124.701 50.7654 -4339.37 ENERGY: 1103 2507.8130 3579.4475 5664.4271 11.3203 -88462.8584 1517.1064 0.0000 0.0000 0.0000 -75182.7441 0.0000 -75182.7441 -75182.7441 0.0000 -4675.1394 -4617.9685 329585.6008 -4675.1394 -4617.9685 LINE MINIMIZER BRACKET: DX 0.000257055 4.88132e-06 DU -0.700749 0.00258458 DUDX -5577.15 -62.2471 42.6089 PRESSURE: 1104 -4781.66 -157.823 -128.325 -157.823 -4851.38 55.5003 -128.325 55.5003 -4391.8 GPRESSURE: 1104 -4723.3 -149.467 -120.02 -155.751 -4791.19 58.7374 -124.659 50.7802 -4339.47 ENERGY: 1104 2507.7153 3579.4089 5664.4289 11.3207 -88462.6619 1517.0429 0.0000 0.0000 0.0000 -75182.7452 0.0000 -75182.7452 -75182.7452 0.0000 -4674.9465 -4617.9868 329585.6008 -4674.9465 -4617.9868 LINE MINIMIZER BRACKET: DX 0.000257055 4.88132e-07 DU -0.700749 0.0015215 DUDX -5577.15 -62.2471 -51.7478 PRESSURE: 1105 -4781.63 -157.829 -128.318 -157.829 -4851.35 55.5015 -128.318 55.5015 -4391.79 GPRESSURE: 1105 -4723.31 -149.471 -120.014 -155.753 -4791.19 58.7373 -124.653 50.7811 -4339.48 ENERGY: 1105 2507.7045 3579.4046 5664.4290 11.3207 -88462.6415 1517.0359 0.0000 0.0000 0.0000 -75182.7467 0.0000 -75182.7467 -75182.7467 0.0000 -4674.9268 -4617.9905 329585.6008 -4674.9268 -4617.9905 LINE MINIMIZER REDUCING GRADIENT FROM 19702.5 TO 19.7025 PRESSURE: 1106 -4769.59 -153.535 -123.684 -153.535 -4835.63 52.9706 -123.684 52.9706 -4381.36 GPRESSURE: 1106 -4719.18 -147.032 -117.676 -152.223 -4784.98 58.1038 -122.589 50.1125 -4340.71 ENERGY: 1106 2502.6167 3580.3656 5664.1738 11.1998 -88468.7389 1521.3534 0.0000 0.0000 0.0000 -75189.0296 0.0000 -75189.0296 -75189.0296 0.0000 -4662.1906 -4614.9551 329585.6008 -4662.1906 -4614.9551 PRESSURE: 1107 -4758.99 -149.146 -119.116 -149.146 -4821.36 50.4848 -119.116 50.4848 -4372.24 GPRESSURE: 1107 -4715.15 -144.497 -115.392 -148.599 -4778.91 57.5237 -120.591 49.5001 -4341.96 ENERGY: 1107 2499.1851 3581.9959 5663.9586 11.1403 -88474.9074 1525.8841 0.0000 0.0000 0.0000 -75192.7435 0.0000 -75192.7435 -75192.7435 0.0000 -4650.8617 -4612.0096 329585.6008 -4650.8617 -4612.0096 PRESSURE: 1108 -4742.13 -140.261 -109.906 -140.261 -4797.46 45.4926 -109.906 45.4926 -4358.32 GPRESSURE: 1108 -4707.46 -139.321 -110.699 -141.27 -4767.39 56.3996 -116.517 48.315 -4344.9 ENERGY: 1108 2497.2955 3587.2631 5663.6469 11.2038 -88487.6523 1535.6055 0.0000 0.0000 0.0000 -75192.6375 0.0000 -75192.6375 -75192.6375 0.0000 -4632.6346 -4606.5820 329585.6008 -4632.6346 -4606.5820 LINE MINIMIZER BRACKET: DX 0.000384997 0.000769994 DU -3.7139 0.105972 DUDX -13100.4 -6488.33 6788.38 PRESSURE: 1109 -4749.96 -144.824 -114.619 -144.824 -4808.85 48.0842 -114.619 48.0842 -4364.6 GPRESSURE: 1109 -4711.28 -141.999 -113.116 -145.039 -4773.13 57.0071 -118.612 48.9595 -4343.23 ENERGY: 1109 2497.4306 3584.2406 5663.7862 11.1410 -88481.0263 1530.5322 0.0000 0.0000 0.0000 -75193.8957 0.0000 -75193.8957 -75193.8957 0.0000 -4641.1382 -4609.2122 329585.6008 -4641.1382 -4609.2122 LINE MINIMIZER BRACKET: DX 0.000377 0.000392994 DU -1.15219 1.25817 DUDX -6488.33 1.60223 6788.38 LINE MINIMIZER REDUCING GRADIENT FROM 17707.1 TO 17.7071 PRESSURE: 1110 -4727.74 -144.835 -118.191 -144.835 -4783.39 46.8562 -118.191 46.8562 -4338.09 GPRESSURE: 1110 -4709.05 -143.029 -115.492 -143.8 -4768.4 57.256 -119.864 49.0294 -4339.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2490.3539 3584.3277 5663.4294 11.1322 -88483.5187 1534.5525 0.0000 0.0000 0.0000 -75199.7230 0.0000 -75199.7230 -75199.7230 0.0000 -4616.4074 -4605.5128 329585.6008 -4616.4074 -4605.5128 PRESSURE: 1111 -4706.7 -144.753 -121.786 -144.753 -4759.36 45.7556 -121.786 45.7556 -4312.7 GPRESSURE: 1111 -4706.84 -144.037 -117.905 -142.526 -4763.9 57.6564 -121.151 49.2507 -4334.93 ENERGY: 1111 2485.0221 3585.0338 5663.1040 11.1623 -88486.0285 1538.7605 0.0000 0.0000 0.0000 -75202.9458 0.0000 -75202.9458 -75202.9458 0.0000 -4592.9177 -4601.8902 329585.6008 -4592.9177 -4601.8902 PRESSURE: 1112 -4668.23 -144.4 -129.028 -144.4 -4715.61 43.3685 -129.028 43.3685 -4265.72 GPRESSURE: 1112 -4702.53 -146.052 -122.806 -139.952 -4755.67 58.3223 -123.81 49.5706 -4326.96 ENERGY: 1112 2479.5890 3588.3036 5662.5495 11.3391 -88491.2751 1547.7530 0.0000 0.0000 0.0000 -75201.7410 0.0000 -75201.7410 -75201.7410 0.0000 -4549.8549 -4595.0524 329585.6008 -4549.8549 -4595.0524 LINE MINIMIZER BRACKET: DX 0.000396616 0.000793231 DU -3.2228 1.20484 DUDX -11315.3 -4918.13 7907.17 PRESSURE: 1113 -4691.47 -144.706 -124.577 -144.706 -4741.92 44.8952 -124.577 44.8952 -4294.21 GPRESSURE: 1113 -4705.21 -144.866 -119.796 -141.6 -4760.6 57.9546 -122.188 49.4158 -4331.88 ENERGY: 1113 2482.1235 3585.9905 5662.8768 11.2116 -88488.0103 1542.1040 0.0000 0.0000 0.0000 -75203.7038 0.0000 -75203.7038 -75203.7038 0.0000 -4575.8670 -4599.2308 329585.6008 -4575.8670 -4599.2308 LINE MINIMIZER BRACKET: DX 0.000303029 0.000490202 DU -0.758052 1.96289 DUDX -4918.13 -24.6499 7907.17 PRESSURE: 1114 -4689.08 -144.706 -125.002 -144.706 -4739.2 44.7196 -125.002 44.7196 -4291.29 GPRESSURE: 1114 -4704.96 -145.011 -120.076 -141.463 -4760.1 57.9671 -122.331 49.4058 -4331.39 ENERGY: 1114 2481.7502 3586.1793 5662.8418 11.2217 -88488.3424 1542.6555 0.0000 0.0000 0.0000 -75203.6939 0.0000 -75203.6939 -75203.6939 0.0000 -4573.1889 -4598.8166 329585.6008 -4573.1889 -4598.8166 LINE MINIMIZER BRACKET: DX 0.000303029 4.90202e-05 DU -0.758052 0.00991872 DUDX -4918.13 -24.6499 767.544 PRESSURE: 1115 -4691.23 -144.706 -124.628 -144.706 -4741.65 44.8766 -124.628 44.8766 -4293.93 GPRESSURE: 1115 -4705.19 -144.881 -119.833 -141.586 -4760.56 57.955 -122.211 49.4137 -4331.84 ENERGY: 1115 2482.0850 3586.0090 5662.8733 11.2126 -88488.0494 1542.1590 0.0000 0.0000 0.0000 -75203.7106 0.0000 -75203.7106 -75203.7106 0.0000 -4575.6052 -4599.1960 329585.6008 -4575.6052 -4599.1960 LINE MINIMIZER BRACKET: DX 4.90202e-06 4.41182e-05 DU -0.00670731 0.016626 DUDX -24.6499 54.5242 767.544 PRESSURE: 1116 -4691.26 -144.707 -124.624 -144.707 -4741.68 44.8769 -124.624 44.8769 -4293.96 GPRESSURE: 1116 -4705.19 -144.88 -119.83 -141.588 -4760.56 57.9531 -122.21 49.4123 -4331.85 ENERGY: 1116 2482.0888 3586.0071 5662.8736 11.2125 -88488.0473 1542.1535 0.0000 0.0000 0.0000 -75203.7117 0.0000 -75203.7117 -75203.7117 0.0000 -4575.6335 -4599.2017 329585.6008 -4575.6335 -4599.2017 LINE MINIMIZER BRACKET: DX 4.41182e-06 4.90202e-07 DU -0.00787059 0.00116328 DUDX -24.6499 46.6086 54.5242 PRESSURE: 1117 -4691.28 -144.707 -124.62 -144.707 -4741.71 44.879 -124.62 44.879 -4293.98 GPRESSURE: 1117 -4705.2 -144.879 -119.828 -141.59 -4760.57 57.9535 -122.209 49.4128 -4331.85 ENERGY: 1117 2482.0923 3586.0055 5662.8740 11.2124 -88488.0438 1542.1486 0.0000 0.0000 0.0000 -75203.7112 0.0000 -75203.7112 -75203.7112 0.0000 -4575.6572 -4599.2049 329585.6008 -4575.6572 -4599.2049 LINE MINIMIZER BRACKET: DX 4.41182e-07 4.90202e-07 DU -0.000517471 0.00116328 DUDX 39.4793 46.6086 54.5242 PRESSURE: 1118 -4691.26 -144.707 -124.624 -144.707 -4741.68 44.8769 -124.624 44.8769 -4293.96 GPRESSURE: 1118 -4705.19 -144.88 -119.83 -141.588 -4760.56 57.9531 -122.21 49.4123 -4331.85 ENERGY: 1118 2482.0888 3586.0071 5662.8736 11.2125 -88488.0473 1542.1535 0.0000 0.0000 0.0000 -75203.7117 0.0000 -75203.7117 -75203.7117 0.0000 -4575.6335 -4599.2017 329585.6008 -4575.6335 -4599.2017 LINE MINIMIZER REDUCING GRADIENT FROM 17587.4 TO 17.5874 PRESSURE: 1119 -4685.85 -142.722 -122.867 -142.722 -4740.02 45.1625 -122.867 45.1625 -4289.03 GPRESSURE: 1119 -4702.41 -144.19 -117.561 -138.987 -4760.43 57.2319 -118.485 48.5135 -4325.47 ENERGY: 1119 2482.7468 3587.1516 5662.4786 11.2493 -88499.2249 1546.3072 0.0000 0.0000 0.0000 -75209.2913 0.0000 -75209.2913 -75209.2913 0.0000 -4571.6353 -4596.1028 329585.6008 -4571.6353 -4596.1028 PRESSURE: 1120 -4681.87 -140.712 -121.16 -140.712 -4739.7 45.4142 -121.16 45.4142 -4285.48 GPRESSURE: 1120 -4699.86 -143.528 -115.343 -136.395 -4760.48 56.5038 -114.801 47.6103 -4319.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2485.1216 3588.8630 5662.1154 11.3086 -88510.5542 1550.6293 0.0000 0.0000 0.0000 -75212.5162 0.0000 -75212.5162 -75212.5162 0.0000 -4569.0184 -4593.2372 329585.6008 -4569.0184 -4593.2372 PRESSURE: 1121 -4677.69 -136.476 -117.62 -136.476 -4743.17 45.7792 -117.62 45.7792 -4281.88 GPRESSURE: 1121 -4695.01 -142.113 -110.778 -131.096 -4761.22 54.9596 -107.305 45.7115 -4307.32 ENERGY: 1121 2495.0186 3593.9884 5661.4868 11.4943 -88533.3827 1559.7967 0.0000 0.0000 0.0000 -75211.5978 0.0000 -75211.5978 -75211.5978 0.0000 -4567.5777 -4587.8498 329585.6008 -4567.5777 -4587.8498 LINE MINIMIZER BRACKET: DX 0.000388829 0.000777657 DU -3.22489 0.918434 DUDX -11335.1 -5072.02 7496.24 PRESSURE: 1122 -4679.63 -139.038 -119.745 -139.038 -4740.46 45.6032 -119.745 45.6032 -4283.42 GPRESSURE: 1122 -4697.92 -142.974 -113.511 -134.273 -4760.7 55.9094 -111.783 46.8727 -4314.4 ENERGY: 1122 2488.3082 3590.6680 5661.8446 11.3732 -88519.7939 1554.2618 0.0000 0.0000 0.0000 -75213.3380 0.0000 -75213.3380 -75213.3380 0.0000 -4567.8355 -4591.0061 329585.6008 -4567.8355 -4591.0061 LINE MINIMIZER BRACKET: DX 0.00031539 0.000462268 DU -0.821817 1.74025 DUDX -5072.02 16.8421 7496.24 LINE MINIMIZER REDUCING GRADIENT FROM 17878.7 TO 17.8787 PRESSURE: 1123 -4689.13 -137.169 -118.162 -137.169 -4750.96 47.5943 -118.162 47.5943 -4305.88 GPRESSURE: 1123 -4697.19 -142.441 -115.554 -132.652 -4758.73 55.8386 -113.029 46.898 -4316.9 ENERGY: 1123 2492.2047 3591.9623 5661.4968 11.3848 -88534.6809 1558.6077 0.0000 0.0000 0.0000 -75219.0246 0.0000 -75219.0246 -75219.0246 0.0000 -4581.9906 -4590.9401 329585.6008 -4581.9906 -4590.9401 PRESSURE: 1124 -4700.02 -135.301 -116.634 -135.301 -4762.79 49.6526 -116.634 49.6526 -4329.6 GPRESSURE: 1124 -4696.65 -141.927 -117.664 -131.038 -4756.95 55.8621 -114.343 47.015 -4319.51 ENERGY: 1124 2497.5506 3593.7490 5661.1774 11.4435 -88549.6951 1563.1219 0.0000 0.0000 0.0000 -75222.6527 0.0000 -75222.6527 -75222.6527 0.0000 -4597.4732 -4591.0355 329585.6008 -4597.4732 -4591.0355 PRESSURE: 1125 -4725.64 -131.507 -113.362 -131.507 -4790.22 53.7701 -113.362 53.7701 -4380.47 GPRESSURE: 1125 -4695.74 -140.88 -121.711 -127.777 -4753.7 55.9876 -116.81 47.3328 -4324.79 ENERGY: 1125 2512.6032 3598.7999 5660.6247 11.7014 -88579.8518 1572.6742 0.0000 0.0000 0.0000 -75223.4485 0.0000 -75223.4485 -75223.4485 0.0000 -4632.1104 -4591.4102 329585.6008 -4632.1104 -4591.4102 PRESSURE: 1126 -4791.92 -124.046 -106.752 -124.046 -4860.55 61.854 -106.752 61.854 -4496.89 GPRESSURE: 1126 -4694.23 -139.092 -129.897 -121.487 -4748.83 56.3166 -121.878 48.0569 -4336.56 ENERGY: 1126 2560.2921 3614.8195 5659.8647 12.7770 -88641.0951 1594.0215 0.0000 0.0000 0.0000 -75199.3203 0.0000 -75199.3203 -75199.3203 0.0000 -4716.4529 -4593.2089 329585.6008 -4716.4529 -4593.2089 LINE MINIMIZER BRACKET: DX 0.000758504 0.00151701 DU -0.795825 24.1282 DUDX -6717.2 4535.54 27425.8 PRESSURE: 1127 -4714.59 -133.049 -114.687 -133.049 -4778.41 52.103 -114.687 52.103 -4359.21 GPRESSURE: 1127 -4696.05 -141.3 -120.055 -129.098 -4754.9 55.9294 -115.798 47.1967 -4322.59 ENERGY: 1127 2505.7884 3596.5113 5660.8353 11.5740 -88567.5411 1568.7094 0.0000 0.0000 0.0000 -75224.1228 0.0000 -75224.1228 -75224.1228 0.0000 -4617.4041 -4591.1800 329585.6008 -4617.4041 -4591.1800 LINE MINIMIZER BRACKET: DX 0.000450502 0.000308002 DU -1.47007 0.674242 DUDX -6717.2 -46.5748 4535.54 PRESSURE: 1128 -4715.67 -132.9 -114.545 -132.9 -4779.57 52.2704 -114.545 52.2704 -4361.31 GPRESSURE: 1128 -4696.02 -141.262 -120.211 -128.97 -4754.8 55.935 -115.89 47.2109 -4322.81 ENERGY: 1128 2506.4266 3596.7255 5660.8133 11.5854 -88568.7796 1569.1005 0.0000 0.0000 0.0000 -75224.1282 0.0000 -75224.1282 -75224.1282 0.0000 -4618.8487 -4591.2113 329585.6008 -4618.8487 -4591.2113 LINE MINIMIZER BRACKET: DX 3.08002e-05 0.000277202 DU -0.00545841 0.6797 DUDX -46.5748 410.83 4535.54 PRESSURE: 1129 -4715.29 -132.952 -114.592 -132.952 -4779.17 52.2131 -114.592 52.2131 -4360.57 GPRESSURE: 1129 -4696.03 -141.276 -120.155 -129.015 -4754.84 55.9345 -115.854 47.2072 -4322.73 ENERGY: 1129 2506.2025 3596.6503 5660.8210 11.5814 -88568.3472 1568.9638 0.0000 0.0000 0.0000 -75224.1283 0.0000 -75224.1283 -75224.1283 0.0000 -4618.3435 -4591.2007 329585.6008 -4618.3435 -4591.2007 LINE MINIMIZER BRACKET: DX 2.00412e-05 1.0759e-05 DU -0.00547652 1.8112e-05 DUDX -46.5748 251.037 410.83 LINE MINIMIZER REDUCING GRADIENT FROM 20081.4 TO 20.0814 PRESSURE: 1130 -4695.75 -132.928 -108.659 -132.928 -4771.68 50.6846 -108.659 50.6846 -4337.42 GPRESSURE: 1130 -4683.84 -142.564 -118.591 -128.806 -4749.23 54.9579 -113.589 45.1162 -4303.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2503.5680 3594.1404 5660.2417 11.5215 -88580.6216 1578.1391 0.0000 0.0000 0.0000 -75233.0110 0.0000 -75233.0110 -75233.0110 0.0000 -4601.6166 -4578.7992 329585.6008 -4601.6166 -4578.7992 PRESSURE: 1131 -4682 -132.88 -102.762 -132.88 -4770.2 49.085 -102.762 49.085 -4320.15 GPRESSURE: 1131 -4672.02 -143.952 -117.107 -128.672 -4744.37 54.0679 -111.394 43.1258 -4284.61 ENERGY: 1131 2508.2908 3593.9993 5659.7722 11.5914 -88593.2218 1588.0749 0.0000 0.0000 0.0000 -75231.4933 0.0000 -75231.4933 -75231.4933 0.0000 -4590.7857 -4567.0006 329585.6008 -4590.7857 -4567.0006 LINE MINIMIZER BRACKET: DX 0.000701197 0.000701197 DU -8.88271 1.51769 DUDX -20081.4 -5243.6 9713.31 PRESSURE: 1132 -4690.21 -132.917 -106.565 -132.917 -4770.45 50.1099 -106.565 50.1099 -4330.66 GPRESSURE: 1132 -4679.6 -143.046 -118.056 -128.752 -4747.41 54.6157 -112.801 44.3859 -4296.65 ENERGY: 1132 2504.3962 3593.8198 5660.0630 11.5313 -88585.0420 1581.5662 0.0000 0.0000 0.0000 -75233.6655 0.0000 -75233.6655 -75233.6655 0.0000 -4597.1089 -4574.5566 329585.6008 -4597.1089 -4574.5566 LINE MINIMIZER BRACKET: DX 0.000248163 0.000453034 DU -0.654484 2.17218 DUDX -5243.6 34.1331 9713.31 PRESSURE: 1133 -4690.71 -132.927 -106.778 -132.927 -4770.5 50.1729 -106.778 50.1729 -4331.31 GPRESSURE: 1133 -4680 -143.005 -118.113 -128.766 -4747.55 54.6539 -112.883 44.4629 -4297.32 ENERGY: 1133 2504.2719 3593.8386 5660.0802 11.5296 -88584.5817 1581.2191 0.0000 0.0000 0.0000 -75233.6423 0.0000 -75233.6423 -75233.6423 0.0000 -4597.5072 -4574.9586 329585.6008 -4597.5072 -4574.9586 LINE MINIMIZER BRACKET: DX 2.48163e-05 0.000453034 DU -0.0231653 2.17218 DUDX -494.256 34.1331 9713.31 PRESSURE: 1134 -4690.26 -132.923 -106.584 -132.923 -4770.44 50.1097 -106.584 50.1097 -4330.72 GPRESSURE: 1134 -4679.64 -143.047 -118.059 -128.759 -4747.42 54.6135 -112.806 44.387 -4296.71 ENERGY: 1134 2504.3834 3593.8216 5660.0647 11.5311 -88584.9894 1581.5314 0.0000 0.0000 0.0000 -75233.6572 0.0000 -75233.6572 -75233.6572 0.0000 -4597.1408 -4574.5891 329585.6008 -4597.1408 -4574.5891 LINE MINIMIZER BRACKET: DX 2.48163e-06 0.000453034 DU -0.00821171 2.17218 DUDX -18.6944 34.1331 9713.31 LINE MINIMIZER REDUCING GRADIENT FROM 16703.1 TO 16.7031 PRESSURE: 1135 -4668.4 -131.414 -109.007 -131.414 -4752.58 53.76 -109.007 53.76 -4309.46 GPRESSURE: 1135 -4675.27 -141.623 -118.392 -127.157 -4745.9 58.9964 -113.498 48.1902 -4294.95 ENERGY: 1135 2497.5281 3590.3971 5659.8093 11.3915 -88584.0065 1585.7421 0.0000 0.0000 0.0000 -75239.1384 0.0000 -75239.1384 -75239.1384 0.0000 -4576.8121 -4572.0385 329585.6008 -4576.8121 -4572.0385 PRESSURE: 1136 -4647.54 -129.829 -111.319 -129.829 -4735.79 57.4934 -111.319 57.4934 -4289.32 GPRESSURE: 1136 -4670.81 -140.14 -118.638 -125.494 -4744.35 63.5014 -114.089 52.0912 -4293.23 ENERGY: 1136 2492.0215 3587.4046 5659.5774 11.2855 -88582.9733 1590.0966 0.0000 0.0000 0.0000 -75242.5877 0.0000 -75242.5877 -75242.5877 0.0000 -4557.5477 -4569.4632 329585.6008 -4557.5477 -4569.4632 PRESSURE: 1137 -4609.42 -126.484 -115.868 -126.484 -4705.97 64.6459 -115.868 64.6459 -4252.59 GPRESSURE: 1137 -4662.24 -137.072 -119.135 -122.026 -4741.73 72.2688 -115.267 59.6386 -4290.08 ENERGY: 1137 2485.0487 3582.7143 5659.1841 11.1751 -88581.1493 1599.2514 0.0000 0.0000 0.0000 -75243.7757 0.0000 -75243.7757 -75243.7757 0.0000 -4522.6588 -4564.6814 329585.6008 -4522.6588 -4564.6814 PRESSURE: 1138 -4547.11 -119.697 -124.764 -119.697 -4660.8 78.5333 -124.764 78.5333 -4193.25 GPRESSURE: 1138 -4645.88 -131.056 -120.294 -115.162 -4737.72 89.6901 -117.628 74.4747 -4284.97 ENERGY: 1138 2487.2664 3578.5070 5658.6717 11.3658 -88578.2176 1619.4616 0.0000 0.0000 0.0000 -75222.9451 0.0000 -75222.9451 -75222.9451 0.0000 -4467.0561 -4556.1914 329585.6008 -4467.0561 -4556.1914 LINE MINIMIZER BRACKET: DX 0.000764086 0.00152817 DU -1.18796 20.8306 DUDX -6605.27 3520.32 23937.8 PRESSURE: 1139 -4622.12 -127.665 -114.27 -127.665 -4715.77 62.2093 -114.27 62.2093 -4264.78 GPRESSURE: 1139 -4665.19 -138.147 -118.93 -123.242 -4742.59 69.2638 -114.831 57.0558 -4291.11 ENERGY: 1139 2486.8571 3584.1455 5659.3099 11.1980 -88581.7552 1596.0076 0.0000 0.0000 0.0000 -75244.2371 0.0000 -75244.2371 -75244.2371 0.0000 -4534.2220 -4566.2955 329585.6008 -4534.2220 -4566.2955 LINE MINIMIZER BRACKET: DX 0.000499082 0.000265004 DU -1.64932 0.461357 DUDX -6605.27 4.57629 3520.32 LINE MINIMIZER REDUCING GRADIENT FROM 18121.2 TO 18.1212 PRESSURE: 1140 -4629.54 -134.377 -117.265 -134.377 -4725.36 66.3725 -117.265 66.3725 -4289.09 GPRESSURE: 1140 -4658.17 -143.276 -119.95 -129.201 -4740.89 71.3169 -115.825 60.0377 -4297.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2490.7100 3581.6099 5658.8656 11.1264 -88601.5089 1605.1787 0.0000 0.0000 0.0000 -75254.0182 0.0000 -75254.0182 -75254.0182 0.0000 -4547.9989 -4565.5896 329585.6008 -4547.9989 -4565.5896 PRESSURE: 1141 -4641.78 -141.187 -120.201 -141.187 -4739.81 70.3527 -120.201 70.3527 -4317.93 GPRESSURE: 1141 -4651.48 -148.547 -120.936 -135.299 -4739.5 73.3164 -116.754 62.961 -4304.5 ENERGY: 1141 2498.8289 3580.7282 5658.4919 11.2095 -88621.4318 1614.9465 0.0000 0.0000 0.0000 -75257.2267 0.0000 -75257.2267 -75257.2267 0.0000 -4566.5043 -4565.1601 329585.6008 -4566.5043 -4565.1601 PRESSURE: 1142 -4680.23 -154.767 -125.783 -154.767 -4783.06 78.1456 -125.783 78.1456 -4389.27 GPRESSURE: 1142 -4638.53 -159.182 -122.685 -147.573 -4737.42 77.4813 -118.303 68.9449 -4318.81 ENERGY: 1142 2527.9562 3583.9465 5657.9431 11.8404 -88661.7052 1636.3991 0.0000 0.0000 0.0000 -75243.6200 0.0000 -75243.6200 -75243.6200 0.0000 -4617.5171 -4564.9231 329585.6008 -4617.5171 -4564.9231 LINE MINIMIZER BRACKET: DX 0.00071732 0.00143464 DU -3.20849 13.6068 DUDX -9025.55 135.98 18753.6 PRESSURE: 1143 -4640.35 -140.529 -119.903 -140.529 -4738.15 69.9411 -119.903 69.9411 -4314.83 GPRESSURE: 1143 -4652.15 -148.042 -120.831 -134.711 -4739.63 73.097 -116.657 62.6511 -4303.8 ENERGY: 1143 2497.8246 3580.7418 5658.5262 11.1942 -88619.4349 1613.9420 0.0000 0.0000 0.0000 -75257.2061 0.0000 -75257.2061 -75257.2061 0.0000 -4564.4452 -4565.1944 329585.6008 -4564.4452 -4565.1944 LINE MINIMIZER BRACKET: DX 7.1732e-05 0.00143464 DU -0.0206803 13.6068 DUDX -783.96 135.98 18753.6 PRESSURE: 1144 -4641.53 -141.077 -120.157 -141.077 -4739.54 70.2821 -120.157 70.2821 -4317.42 GPRESSURE: 1144 -4651.58 -148.461 -120.922 -135.2 -4739.51 73.2772 -116.743 62.9066 -4304.38 ENERGY: 1144 2498.6651 3580.7293 5658.4974 11.2069 -88621.1039 1614.7851 0.0000 0.0000 0.0000 -75257.2201 0.0000 -75257.2201 -75257.2201 0.0000 -4566.1621 -4565.1562 329585.6008 -4566.1621 -4565.1562 LINE MINIMIZER BRACKET: DX 1.14949e-05 0.00143464 DU -0.00659114 13.6068 DUDX -11.4734 135.98 18753.6 LINE MINIMIZER REDUCING GRADIENT FROM 20279.2 TO 20.2792 PRESSURE: 1145 -4681.71 -135.131 -122.784 -135.131 -4786.74 64.7031 -122.784 64.7031 -4323.61 GPRESSURE: 1145 -4650.59 -139.858 -124.917 -129.699 -4750.7 68.2981 -120.524 58.9722 -4281.54 ENERGY: 1145 2510.0081 3582.0920 5657.7502 11.2335 -88651.7833 1624.2795 0.0000 0.0000 0.0000 -75266.4201 0.0000 -75266.4201 -75266.4201 0.0000 -4597.3502 -4560.9401 329585.6008 -4597.3502 -4560.9401 PRESSURE: 1146 -4727.01 -129.083 -125.498 -129.083 -4839.46 58.9552 -125.498 58.9552 -4335.27 GPRESSURE: 1146 -4649.66 -131.184 -129.006 -124.101 -4762.38 63.3018 -124.379 55.0271 -4259.36 ENERGY: 1146 2527.4696 3585.5417 5657.0810 11.3493 -88682.6089 1634.4249 0.0000 0.0000 0.0000 -75266.7424 0.0000 -75266.7424 -75266.7424 0.0000 -4633.9140 -4557.1304 329585.6008 -4633.9140 -4557.1304 PRESSURE: 1147 -4833.39 -117.285 -130.36 -117.285 -4962.6 47.2587 -130.36 47.2587 -4374.47 GPRESSURE: 1147 -4648.32 -114.21 -136.617 -113.241 -4788.26 53.5217 -131.496 47.3804 -4216.42 ENERGY: 1147 2580.9632 3598.6998 5655.9778 11.8462 -88745.0458 1656.8064 0.0000 0.0000 0.0000 -75240.7523 0.0000 -75240.7523 -75240.7523 0.0000 -4723.4879 -4550.9996 329585.6008 -4723.4879 -4550.9996 LINE MINIMIZER BRACKET: DX 0.000670987 0.00134197 DU -0.322341 25.9901 DUDX -7215.56 5963.86 32782.4 PRESSURE: 1148 -4705.36 -131.868 -124.278 -131.868 -4814.37 61.6137 -124.278 61.6137 -4329.2 GPRESSURE: 1148 -4650.03 -135.179 -127.15 -126.677 -4756.9 65.5956 -122.629 56.8312 -4269.55 ENERGY: 1148 2518.6263 3583.6861 5657.3809 11.2846 -88668.3137 1629.6473 0.0000 0.0000 0.0000 -75267.6885 0.0000 -75267.6885 -75267.6885 0.0000 -4616.3124 -4558.8299 329585.6008 -4616.3124 -4558.8299 LINE MINIMIZER BRACKET: DX 0.000360503 0.000310484 DU -1.26842 0.946082 DUDX -7215.56 -151.004 5963.86 PRESSURE: 1149 -4707.47 -131.6 -124.379 -131.6 -4816.8 61.3489 -124.379 61.3489 -4329.75 GPRESSURE: 1149 -4649.98 -134.791 -127.315 -126.429 -4757.42 65.3672 -122.784 56.6507 -4268.52 ENERGY: 1149 2519.4513 3583.8515 5657.3502 11.2902 -88669.7309 1630.1186 0.0000 0.0000 0.0000 -75267.6690 0.0000 -75267.6690 -75267.6690 0.0000 -4618.0081 -4558.6435 329585.6008 -4618.0081 -4558.6435 LINE MINIMIZER BRACKET: DX 0.000360503 3.10484e-05 DU -1.26842 0.0194955 DUDX -7215.56 -151.004 459.154 PRESSURE: 1150 -4705.58 -131.836 -124.29 -131.836 -4814.62 61.5891 -124.29 61.5891 -4329.26 GPRESSURE: 1150 -4650.04 -135.136 -127.169 -126.648 -4756.96 65.5748 -122.647 56.8152 -4269.45 TIMING: 1150 CPU: 452.819, 0.386083/step Wall: 452.819, 0.386083/step, 0.305649 hours remaining, 2553.117188 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 2518.7082 3583.7024 5657.3778 11.2852 -88668.4612 1629.6944 0.0000 0.0000 0.0000 -75267.6931 0.0000 -75267.6931 -75267.6931 0.0000 -4616.4882 -4558.8182 329585.6008 -4616.4882 -4558.8182 LINE MINIMIZER BRACKET: DX 3.10484e-06 2.79435e-05 DU -0.00464476 0.0241403 DUDX -151.004 -90.0156 459.154 PRESSURE: 1151 -4705.78 -131.815 -124.298 -131.815 -4814.84 61.5656 -124.298 61.5656 -4329.32 GPRESSURE: 1151 -4650.04 -135.104 -127.182 -126.629 -4757.01 65.5546 -122.659 56.799 -4269.37 ENERGY: 1151 2518.7820 3583.7172 5657.3751 11.2857 -88668.5943 1629.7368 0.0000 0.0000 0.0000 -75267.6976 0.0000 -75267.6976 -75267.6976 0.0000 -4616.6471 -4558.8081 329585.6008 -4616.6471 -4558.8081 LINE MINIMIZER BRACKET: DX 2.79435e-06 2.51492e-05 DU -0.00448379 0.0286241 DUDX -90.0156 -35.0758 459.154 PRESSURE: 1152 -4705.94 -131.799 -124.304 -131.799 -4815.03 61.5391 -124.304 61.5391 -4329.36 GPRESSURE: 1152 -4650.03 -135.078 -127.193 -126.614 -4757.05 65.5307 -122.669 56.7792 -4269.28 ENERGY: 1152 2518.8486 3583.7305 5657.3726 11.2861 -88668.7031 1629.7749 0.0000 0.0000 0.0000 -75267.6905 0.0000 -75267.6905 -75267.6905 0.0000 -4616.7772 -4558.7860 329585.6008 -4616.7772 -4558.7860 LINE MINIMIZER BRACKET: DX 2.79435e-06 2.51492e-06 DU -0.00448379 0.00711447 DUDX -90.0156 -35.0758 14.3043 LINE MINIMIZER REDUCING GRADIENT FROM 18289 TO 18.289 PRESSURE: 1153 -4698.15 -133.315 -120.975 -133.315 -4795.66 61.2209 -120.975 61.2209 -4324.67 GPRESSURE: 1153 -4643.84 -135.024 -121.95 -130.197 -4745.19 65.8877 -119.226 57.6223 -4279.86 ENERGY: 1153 2514.1289 3584.1287 5656.5551 11.4617 -88681.3774 1638.6772 0.0000 0.0000 0.0000 -75276.4257 0.0000 -75276.4257 -75276.4257 0.0000 -4606.1600 -4556.2961 329585.6008 -4606.1600 -4556.2961 PRESSURE: 1154 -4695.09 -134.761 -117.618 -134.761 -4781.54 60.6916 -117.618 60.6916 -4324.81 GPRESSURE: 1154 -4637.93 -135.015 -116.678 -133.811 -4734.06 66.1619 -115.729 58.378 -4290.97 ENERGY: 1154 2514.7997 3586.4501 5655.8631 11.8085 -88694.2875 1648.1516 0.0000 0.0000 0.0000 -75277.2146 0.0000 -75277.2146 -75277.2146 0.0000 -4600.4781 -4554.3218 329585.6008 -4600.4781 -4554.3218 PRESSURE: 1155 -4703.06 -137.343 -110.691 -137.343 -4768.22 58.8974 -110.691 58.8974 -4339.04 GPRESSURE: 1155 -4626.89 -135.048 -105.982 -141.03 -4713.2 66.3348 -108.475 59.543 -4314.19 ENERGY: 1155 2532.3871 3596.8546 5654.8692 13.0076 -88720.4669 1668.9138 0.0000 0.0000 0.0000 -75254.4346 0.0000 -75254.4346 -75254.4346 0.0000 -4603.4439 -4551.4285 329585.6008 -4603.4439 -4551.4285 LINE MINIMIZER BRACKET: DX 0.000697982 0.00139596 DU -0.788927 22.78 DUDX -6855.57 4632.05 27833.5 PRESSURE: 1156 -4695.75 -134.164 -118.945 -134.164 -4786.69 60.9391 -118.945 60.9391 -4324.21 GPRESSURE: 1156 -4640.27 -134.986 -118.775 -132.326 -4738.56 66.0726 -117.115 58.0929 -4286.47 ENERGY: 1156 2513.8814 3585.2861 5656.1259 11.6487 -88689.1104 1644.2734 0.0000 0.0000 0.0000 -75277.8950 0.0000 -75277.8950 -75277.8950 0.0000 -4602.2166 -4555.1024 329585.6008 -4602.2166 -4555.1024 LINE MINIMIZER BRACKET: DX 0.000417446 0.000280536 DU -1.46934 0.680417 DUDX -6855.57 7.87221 4632.05 LINE MINIMIZER REDUCING GRADIENT FROM 19893.5 TO 19.8935 PRESSURE: 1157 -4652.05 -131.834 -116.239 -131.834 -4749.61 59.5189 -116.239 59.5189 -4275.47 GPRESSURE: 1157 -4628.08 -132.171 -112.671 -132.147 -4737.37 62.6611 -113.725 55.2749 -4273.93 ENERGY: 1157 2501.2214 3585.9442 5655.5854 11.8024 -88693.7780 1652.2633 0.0000 0.0000 0.0000 -75286.9613 0.0000 -75286.9613 -75286.9613 0.0000 -4559.0430 -4546.4606 329585.6008 -4559.0430 -4546.4606 PRESSURE: 1158 -4613.53 -129.5 -113.562 -129.5 -4718.31 57.8379 -113.562 57.8379 -4231.68 GPRESSURE: 1158 -4616.51 -129.421 -106.608 -132.02 -4737.02 59.1828 -110.313 52.3741 -4261.72 ENERGY: 1158 2493.9610 3588.3848 5655.1554 12.0763 -88698.7933 1660.8369 0.0000 0.0000 0.0000 -75288.3789 0.0000 -75288.3789 -75288.3789 0.0000 -4521.1742 -4538.4176 329585.6008 -4521.1742 -4538.4176 PRESSURE: 1159 -4550.48 -124.425 -108.066 -124.425 -4672.13 53.9156 -108.066 53.9156 -4159 GPRESSURE: 1159 -4593.63 -123.709 -94.3555 -131.527 -4737.9 52.2414 -103.249 46.4991 -4238.35 ENERGY: 1159 2495.6752 3598.6085 5654.6213 12.9788 -88709.2390 1679.8335 0.0000 0.0000 0.0000 -75267.5217 0.0000 -75267.5217 -75267.5217 0.0000 -4460.5372 -4523.2958 329585.6008 -4460.5372 -4523.2958 LINE MINIMIZER BRACKET: DX 0.000658779 0.00131756 DU -1.41762 20.8572 DUDX -8057.11 3812.33 27733.7 PRESSURE: 1160 -4625.33 -130.252 -114.433 -130.252 -4727.78 58.3808 -114.433 58.3808 -4245.09 GPRESSURE: 1160 -4620.19 -130.3 -108.56 -132.062 -4737.13 60.2797 -111.426 53.2879 -4265.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2495.6942 3587.4111 5655.2809 11.9758 -88697.1795 1658.0319 0.0000 0.0000 0.0000 -75288.7857 0.0000 -75288.7857 -75288.7857 0.0000 -4532.7330 -4540.9565 329585.6008 -4532.7330 -4540.9565 LINE MINIMIZER BRACKET: DX 0.000448233 0.000210546 DU -1.82444 0.406822 DUDX -8057.11 14.1517 3812.33 LINE MINIMIZER REDUCING GRADIENT FROM 18479.1 TO 18.4791 PRESSURE: 1161 -4624.24 -134.103 -114.373 -134.103 -4716.89 62.5665 -114.373 62.5665 -4236.87 GPRESSURE: 1161 -4623.98 -132.465 -108.337 -133.701 -4729.12 62.4859 -112.218 57.9491 -4251.79 ENERGY: 1161 2496.5794 3591.9555 5654.7223 11.7241 -88718.4396 1666.0062 0.0000 0.0000 0.0000 -75297.4522 0.0000 -75297.4522 -75297.4522 0.0000 -4525.9986 -4534.9628 329585.6008 -4525.9986 -4534.9628 PRESSURE: 1162 -4627.9 -138.13 -114.278 -138.13 -4711.39 66.5032 -114.278 66.5032 -4233.5 GPRESSURE: 1162 -4628.16 -134.795 -108.015 -135.509 -4721.85 64.5888 -112.908 62.5122 -4238.61 ENERGY: 1162 2502.5618 3598.2433 5654.2508 11.5407 -88740.0529 1674.5318 0.0000 0.0000 0.0000 -75298.9245 0.0000 -75298.9245 -75298.9245 0.0000 -4524.2606 -4529.5375 329585.6008 -4524.2606 -4529.5375 PRESSURE: 1163 -4649.03 -146.334 -114.138 -146.334 -4715.5 73.5597 -114.138 73.5597 -4240.64 GPRESSURE: 1163 -4637.25 -139.557 -107.212 -139.237 -4708.47 68.4234 -114.1 71.2923 -4213.29 ENERGY: 1163 2529.8671 3616.0491 5653.5617 11.3776 -88783.7941 1693.3334 0.0000 0.0000 0.0000 -75279.6050 0.0000 -75279.6050 -75279.6050 0.0000 -4535.0589 -4519.6705 329585.6008 -4535.0589 -4519.6705 LINE MINIMIZER BRACKET: DX 0.00067561 0.00135122 DU -1.47232 19.3194 DUDX -7593.27 3331.32 25372.4 PRESSURE: 1164 -4626.32 -136.899 -114.276 -136.899 -4712.5 65.3693 -114.276 65.3693 -4234.02 GPRESSURE: 1164 -4626.87 -134.081 -108.092 -134.95 -4723.99 63.9927 -112.675 61.1752 -4242.54 ENERGY: 1164 2500.2156 3596.1589 5654.3842 11.5890 -88733.4991 1671.8953 0.0000 0.0000 0.0000 -75299.2561 0.0000 -75299.2561 -75299.2561 0.0000 -4524.2794 -4531.1363 329585.6008 -4524.2794 -4531.1363 LINE MINIMIZER BRACKET: DX 0.000471396 0.000204214 DU -1.80395 0.331628 DUDX -7593.27 24.1334 3331.32 PRESSURE: 1165 -4626.09 -136.615 -114.272 -136.615 -4712.83 65.1093 -114.272 65.1093 -4234.17 GPRESSURE: 1165 -4626.66 -133.916 -108.104 -134.821 -4724.49 63.8595 -112.617 60.8692 -4243.42 ENERGY: 1165 2499.7403 3595.7004 5654.4162 11.6010 -88732.0019 1671.2941 0.0000 0.0000 0.0000 -75299.2500 0.0000 -75299.2500 -75299.2500 0.0000 -4524.3613 -4531.5268 329585.6008 -4524.3613 -4531.5268 LINE MINIMIZER BRACKET: DX 4.71396e-05 0.000204214 DU -0.00612941 0.331628 DUDX -738.476 24.1334 3331.32 PRESSURE: 1166 -4626.29 -136.872 -114.281 -136.872 -4712.53 65.3412 -114.281 65.3412 -4234.02 GPRESSURE: 1166 -4626.85 -134.066 -108.098 -134.938 -4724.04 63.9775 -112.675 61.1423 -4242.62 ENERGY: 1166 2500.1670 3596.1127 5654.3874 11.5901 -88733.3442 1671.8351 0.0000 0.0000 0.0000 -75299.2519 0.0000 -75299.2519 -75299.2519 0.0000 -4524.2806 -4531.1692 329585.6008 -4524.2806 -4531.1692 LINE MINIMIZER BRACKET: DX 4.71396e-06 0.000204214 DU -0.00415556 0.331628 DUDX -52.1515 24.1334 3331.32 PRESSURE: 1167 -4626.31 -136.897 -114.276 -136.897 -4712.51 65.3688 -114.276 65.3688 -4234.02 GPRESSURE: 1167 -4626.87 -134.08 -108.092 -134.95 -4724 63.9935 -112.675 61.1741 -4242.55 ENERGY: 1167 2500.2108 3596.1543 5654.3846 11.5891 -88733.4849 1671.8893 0.0000 0.0000 0.0000 -75299.2570 0.0000 -75299.2570 -75299.2570 0.0000 -4524.2811 -4531.1410 329585.6008 -4524.2811 -4531.1410 LINE MINIMIZER BRACKET: DX 4.24257e-06 4.71396e-07 DU -0.00505204 0.000896475 DUDX -52.1515 16.5033 24.1334 LINE MINIMIZER REDUCING GRADIENT FROM 19084.9 TO 19.0849 PRESSURE: 1168 -4632.72 -134.783 -110.701 -134.783 -4735.19 59.2942 -110.701 59.2942 -4267.73 GPRESSURE: 1168 -4619.93 -131.855 -105.942 -131.606 -4728.71 58.391 -110.029 58.9325 -4252.59 ENERGY: 1168 2507.7332 3601.7331 5653.8043 11.1919 -88762.8481 1680.4799 0.0000 0.0000 0.0000 -75307.9058 0.0000 -75307.9058 -75307.9058 0.0000 -4545.2129 -4533.7479 329585.6008 -4545.2129 -4533.7479 PRESSURE: 1169 -4644.03 -132.529 -107.215 -132.529 -4763.26 53.0871 -107.215 53.0871 -4306.13 GPRESSURE: 1169 -4613.43 -129.517 -103.765 -128.155 -4734.05 52.813 -107.347 56.7349 -4263.13 ENERGY: 1169 2520.4662 3609.1757 5653.3235 10.9854 -88792.4322 1689.6301 0.0000 0.0000 0.0000 -75308.8514 0.0000 -75308.8514 -75308.8514 0.0000 -4571.1407 -4536.8675 329585.6008 -4571.1407 -4536.8675 PRESSURE: 1170 -4680.91 -127.697 -100.691 -127.697 -4834.97 40.081 -100.691 40.081 -4397.34 GPRESSURE: 1170 -4601.21 -124.652 -99.511 -121.037 -4745.91 41.5621 -102.082 52.3031 -4286.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2561.6433 3629.6713 5652.6559 11.1560 -88852.1203 1709.7007 0.0000 0.0000 0.0000 -75287.2931 0.0000 -75287.2931 -75287.2931 0.0000 -4637.7415 -4544.3913 329585.6008 -4637.7415 -4544.3913 LINE MINIMIZER BRACKET: DX 0.000654943 0.00130989 DU -0.945646 21.5583 DUDX -7322.35 4500.92 28410.5 PRESSURE: 1171 -4639.12 -133.41 -108.523 -133.41 -4752.05 55.4708 -108.523 55.4708 -4291.02 GPRESSURE: 1171 -4615.79 -130.43 -104.59 -129.49 -4732 54.9411 -108.368 57.5783 -4259.07 ENERGY: 1171 2515.0322 3606.1387 5653.4939 11.0410 -88781.2009 1686.0990 0.0000 0.0000 0.0000 -75309.3962 0.0000 -75309.3962 -75309.3962 0.0000 -4560.7318 -4535.6202 329585.6008 -4560.7318 -4535.6202 LINE MINIMIZER BRACKET: DX 0.000407007 0.000247936 DU -1.49042 0.544772 DUDX -7322.35 16.093 4500.92 LINE MINIMIZER REDUCING GRADIENT FROM 19144.4 TO 19.1444 PRESSURE: 1172 -4627.17 -132.744 -104.659 -132.744 -4723.54 55.6074 -104.659 55.6074 -4276.22 GPRESSURE: 1172 -4614.11 -132.657 -102.78 -131.69 -4713.25 55.9573 -107.172 59.5982 -4253.28 ENERGY: 1172 2512.4197 3606.2679 5652.9997 10.9504 -88794.7446 1693.6925 0.0000 0.0000 0.0000 -75318.4143 0.0000 -75318.4143 -75318.4143 0.0000 -4542.3097 -4526.8819 329585.6008 -4542.3097 -4526.8819 PRESSURE: 1173 -4619.67 -131.957 -100.846 -131.957 -4700.18 55.461 -100.846 55.461 -4265.91 GPRESSURE: 1173 -4612.47 -134.835 -100.897 -133.853 -4694.91 56.8764 -105.885 61.5052 -4247.77 ENERGY: 1173 2514.5441 3607.8718 5652.5879 11.0246 -88808.3611 1701.8306 0.0000 0.0000 0.0000 -75320.5020 0.0000 -75320.5020 -75320.5020 0.0000 -4528.5851 -4518.3813 329585.6008 -4528.5851 -4518.3813 PRESSURE: 1174 -4619.05 -130.045 -93.2682 -130.045 -4668.51 54.623 -93.2682 54.623 -4259.84 GPRESSURE: 1174 -4610.31 -139.061 -96.8184 -138.097 -4659.11 58.7442 -102.891 65.3444 -4238.6 ENERGY: 1174 2533.0589 3615.4962 5651.9949 11.6726 -88836.3752 1719.8359 0.0000 0.0000 0.0000 -75304.3167 0.0000 -75304.3167 -75304.3167 0.0000 -4515.7994 -4502.6716 329585.6008 -4515.7994 -4502.6716 LINE MINIMIZER BRACKET: DX 0.000646308 0.00129262 DU -2.08773 16.1854 DUDX -8635.16 1905.38 23171.5 PRESSURE: 1175 -4620.66 -132.125 -101.561 -132.125 -4704.14 55.5033 -101.561 55.5033 -4267.48 GPRESSURE: 1175 -4612.7 -134.451 -101.263 -133.467 -4698.3 56.7064 -106.144 61.1518 -4248.77 ENERGY: 1175 2513.7918 3607.4630 5652.6583 10.9983 -88805.8152 1700.2788 0.0000 0.0000 0.0000 -75320.6250 0.0000 -75320.6250 -75320.6250 0.0000 -4530.7604 -4519.9232 329585.6008 -4530.7604 -4519.9232 LINE MINIMIZER BRACKET: DX 0.000526414 0.000119894 DU -2.21071 0.122976 DUDX -8635.16 -52.8945 1905.38 PRESSURE: 1176 -4620.53 -132.112 -101.494 -132.112 -4703.72 55.5148 -101.494 55.5148 -4267.3 GPRESSURE: 1176 -4612.66 -134.492 -101.232 -133.508 -4697.95 56.7396 -106.121 61.2034 -4248.66 ENERGY: 1176 2513.8597 3607.5016 5652.6511 11.0007 -88806.0563 1700.4331 0.0000 0.0000 0.0000 -75320.6101 0.0000 -75320.6101 -75320.6101 0.0000 -4530.5198 -4519.7537 329585.6008 -4530.5198 -4519.7537 LINE MINIMIZER BRACKET: DX 0.000526414 1.19894e-05 DU -2.21071 0.014935 DUDX -8635.16 -52.8945 142.899 PRESSURE: 1177 -4620.65 -132.125 -101.554 -132.125 -4704.1 55.5026 -101.554 55.5026 -4267.46 GPRESSURE: 1177 -4612.7 -134.456 -101.26 -133.472 -4698.27 56.7077 -106.142 61.1549 -4248.76 ENERGY: 1177 2513.7985 3607.4668 5652.6576 10.9986 -88805.8398 1700.2942 0.0000 0.0000 0.0000 -75320.6241 0.0000 -75320.6241 -75320.6241 0.0000 -4530.7367 -4519.9067 329585.6008 -4530.7367 -4519.9067 LINE MINIMIZER BRACKET: DX 0.000526414 1.19894e-06 DU -2.21071 0.000924156 DUDX -8635.16 -52.8945 -33.3039 PRESSURE: 1178 -4620.66 -132.125 -101.561 -132.125 -4704.14 55.5033 -101.561 55.5033 -4267.48 GPRESSURE: 1178 -4612.7 -134.451 -101.263 -133.467 -4698.3 56.7064 -106.144 61.1518 -4248.77 ENERGY: 1178 2513.7918 3607.4630 5652.6583 10.9983 -88805.8152 1700.2788 0.0000 0.0000 0.0000 -75320.6250 0.0000 -75320.6250 -75320.6250 0.0000 -4530.7604 -4519.9232 329585.6008 -4530.7604 -4519.9232 LINE MINIMIZER REDUCING GRADIENT FROM 22317.9 TO 22.3179 PRESSURE: 1179 -4581.72 -128.44 -104.34 -128.44 -4674.81 56.5985 -104.34 56.5985 -4241.36 GPRESSURE: 1179 -4598.99 -132.917 -104.577 -129.944 -4693.9 57.5722 -110.379 62.1 -4244.56 ENERGY: 1179 2503.9017 3603.6239 5652.0404 11.1457 -88808.5310 1707.1705 0.0000 0.0000 0.0000 -75330.6488 0.0000 -75330.6488 -75330.6488 0.0000 -4499.2956 -4512.4830 329585.6008 -4499.2956 -4512.4830 PRESSURE: 1180 -4547.88 -124.687 -107.283 -124.687 -4650.95 57.4056 -107.283 57.4056 -4220.94 GPRESSURE: 1180 -4585.33 -131.3 -107.981 -126.347 -4689.59 58.3849 -114.676 62.9961 -4241.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2498.4906 3601.3800 5651.4882 11.3329 -88811.4341 1714.6643 0.0000 0.0000 0.0000 -75334.0781 0.0000 -75334.0781 -75334.0781 0.0000 -4473.2541 -4505.3649 329585.6008 -4473.2541 -4505.3649 PRESSURE: 1181 -4496.13 -117.303 -113.582 -117.303 -4620.23 57.89 -113.582 57.89 -4196.04 GPRESSURE: 1181 -4558.78 -128.141 -115 -119.277 -4681.75 59.6566 -123.42 64.4017 -4235.69 ENERGY: 1181 2501.1625 3601.6779 5650.5802 11.8323 -88817.9292 1731.5873 0.0000 0.0000 0.0000 -75321.0890 0.0000 -75321.0890 -75321.0890 0.0000 -4437.4649 -4492.0735 329585.6008 -4437.4649 -4492.0735 LINE MINIMIZER BRACKET: DX 0.000593353 0.00118671 DU -3.42923 12.9891 DUDX -11334.7 -299.912 22058 PRESSURE: 1182 -4541.7 -123.914 -107.848 -123.914 -4646.93 57.521 -107.848 57.521 -4217.48 GPRESSURE: 1182 -4582.59 -130.951 -108.629 -125.602 -4688.82 58.5325 -115.502 63.1568 -4240.54 ENERGY: 1182 2497.9465 3601.1226 5651.3857 11.3752 -88812.0439 1716.2380 0.0000 0.0000 0.0000 -75333.9758 0.0000 -75333.9758 -75333.9758 0.0000 -4468.7019 -4503.9821 329585.6008 -4468.7019 -4503.9821 LINE MINIMIZER BRACKET: DX 0.000593353 0.000118671 DU -3.42923 0.102267 DUDX -11334.7 -299.912 1915.59 PRESSURE: 1183 -4547.05 -124.582 -107.361 -124.582 -4650.39 57.416 -107.361 57.416 -4220.48 GPRESSURE: 1183 -4584.96 -131.251 -108.07 -126.245 -4689.46 58.3997 -114.788 63.0122 -4241.09 ENERGY: 1183 2498.4103 3601.3432 5651.4749 11.3383 -88811.5021 1714.8660 0.0000 0.0000 0.0000 -75334.0695 0.0000 -75334.0695 -75334.0695 0.0000 -4472.6423 -4505.1735 329585.6008 -4472.6423 -4505.1735 LINE MINIMIZER BRACKET: DX 0.000593353 1.53186e-05 DU -3.42923 0.00858352 DUDX -11334.7 -299.912 -14.035 PRESSURE: 1184 -4547.88 -124.687 -107.283 -124.687 -4650.95 57.4056 -107.283 57.4056 -4220.94 GPRESSURE: 1184 -4585.33 -131.3 -107.981 -126.347 -4689.59 58.3849 -114.676 62.9961 -4241.18 ENERGY: 1184 2498.4906 3601.3800 5651.4882 11.3329 -88811.4341 1714.6643 0.0000 0.0000 0.0000 -75334.0781 0.0000 -75334.0781 -75334.0781 0.0000 -4473.2541 -4505.3649 329585.6008 -4473.2541 -4505.3649 LINE MINIMIZER REDUCING GRADIENT FROM 21819 TO 21.819 PRESSURE: 1185 -4555.31 -125.84 -108.032 -125.84 -4662.76 50.3224 -108.032 50.3224 -4231.06 GPRESSURE: 1185 -4583.82 -129.642 -106.686 -122.79 -4689.96 50.4263 -112.892 55.561 -4249.41 ENERGY: 1185 2500.2257 3598.1389 5650.6477 11.4752 -88825.6291 1721.3482 0.0000 0.0000 0.0000 -75343.7933 0.0000 -75343.7933 -75343.7933 0.0000 -4483.0427 -4507.7314 329585.6008 -4483.0427 -4507.7314 PRESSURE: 1186 -4568.29 -127.124 -109.029 -127.124 -4679.96 43.0241 -109.029 43.0241 -4246.55 GPRESSURE: 1186 -4583.07 -128.113 -105.627 -119.355 -4690.56 42.5434 -111.326 48.2098 -4258.21 ENERGY: 1186 2505.9897 3596.6452 5649.9180 11.9174 -88840.1235 1728.6310 0.0000 0.0000 0.0000 -75347.0221 0.0000 -75347.0221 -75347.0221 0.0000 -4498.2683 -4510.6166 329585.6008 -4498.2683 -4510.6166 PRESSURE: 1187 -4609.73 -130.168 -110.992 -130.168 -4731.03 27.843 -110.992 27.843 -4293.51 GPRESSURE: 1187 -4582.63 -125.546 -103.448 -112.917 -4692.91 27.129 -108.091 33.8949 -4277.32 ENERGY: 1187 2529.7016 3598.9064 5648.8079 13.6960 -88869.8852 1745.1322 0.0000 0.0000 0.0000 -75333.6410 0.0000 -75333.6410 -75333.6410 0.0000 -4544.7559 -4517.6198 329585.6008 -4544.7559 -4517.6198 LINE MINIMIZER BRACKET: DX 0.000598685 0.00119737 DU -3.22883 13.3811 DUDX -10934.3 26.6212 22312.7 PRESSURE: 1188 -4566.69 -126.992 -108.937 -126.992 -4677.94 43.7584 -108.937 43.7584 -4244.71 GPRESSURE: 1188 -4583.06 -128.262 -105.741 -119.695 -4690.44 43.3219 -111.493 48.935 -4257.26 ENERGY: 1188 2505.2316 3596.7159 5649.9859 11.8597 -88838.6131 1727.8749 0.0000 0.0000 0.0000 -75346.9451 0.0000 -75346.9451 -75346.9451 0.0000 -4496.4462 -4510.2507 329585.6008 -4496.4462 -4510.2507 LINE MINIMIZER BRACKET: DX 5.98685e-05 0.00119737 DU -0.0770097 13.3811 DUDX -1074.02 26.6212 22312.7 PRESSURE: 1189 -4568.14 -127.121 -109.022 -127.121 -4679.75 43.0952 -109.022 43.0952 -4246.38 GPRESSURE: 1189 -4583.08 -128.139 -105.64 -119.4 -4690.54 42.6182 -111.345 48.2799 -4258.13 ENERGY: 1189 2505.9121 3596.6515 5649.9247 11.9115 -88839.9763 1728.5551 0.0000 0.0000 0.0000 -75347.0213 0.0000 -75347.0213 -75347.0213 0.0000 -4498.0883 -4510.5848 329585.6008 -4498.0883 -4510.5848 LINE MINIMIZER BRACKET: DX 5.98685e-06 0.00119737 DU -0.000824964 13.3811 DUDX -83.406 26.6212 22312.7 PRESSURE: 1190 -4568.28 -127.125 -109.027 -127.125 -4679.94 43.0302 -109.027 43.0302 -4246.53 GPRESSURE: 1190 -4583.07 -128.117 -105.627 -119.361 -4690.56 42.5498 -111.327 48.2159 -4258.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2505.9819 3596.6459 5649.9187 11.9168 -88840.1068 1728.6234 0.0000 0.0000 0.0000 -75347.0201 0.0000 -75347.0201 -75347.0201 0.0000 -4498.2479 -4510.6111 329585.6008 -4498.2479 -4510.6111 LINE MINIMIZER BRACKET: DX 5.98685e-07 0.00119737 DU -0.00206147 13.3811 DUDX 15.5919 26.6212 22312.7 PRESSURE: 1191 -4568.29 -127.124 -109.029 -127.124 -4679.96 43.0241 -109.029 43.0241 -4246.55 GPRESSURE: 1191 -4583.07 -128.113 -105.627 -119.355 -4690.56 42.5434 -111.326 48.2098 -4258.21 ENERGY: 1191 2505.9897 3596.6452 5649.9180 11.9174 -88840.1235 1728.6310 0.0000 0.0000 0.0000 -75347.0221 0.0000 -75347.0221 -75347.0221 0.0000 -4498.2683 -4510.6166 329585.6008 -4498.2683 -4510.6166 LINE MINIMIZER REDUCING GRADIENT FROM 16112.6 TO 16.1126 PRESSURE: 1192 -4604.51 -125.395 -106.624 -125.395 -4707.57 49.6764 -106.624 49.6764 -4266.89 GPRESSURE: 1192 -4584.83 -127.794 -106.694 -118.475 -4686.24 45.1866 -111.297 51.2526 -4247.9 ENERGY: 1192 2513.4865 3596.1182 5649.2307 12.3911 -88860.3954 1734.4341 0.0000 0.0000 0.0000 -75354.7347 0.0000 -75354.7347 -75354.7347 0.0000 -4526.3276 -4506.3216 329585.6008 -4526.3276 -4506.3216 PRESSURE: 1193 -4644.77 -123.596 -104.186 -123.596 -4739.55 56.1984 -104.186 56.1984 -4291.49 GPRESSURE: 1193 -4587.03 -127.445 -107.72 -117.551 -4682.47 47.8352 -111.199 54.3288 -4238.22 ENERGY: 1193 2525.4944 3597.0419 5648.6377 13.0907 -88880.8656 1740.6641 0.0000 0.0000 0.0000 -75355.9368 0.0000 -75355.9368 -75355.9368 0.0000 -4558.6057 -4502.5732 329585.6008 -4558.6057 -4502.5732 PRESSURE: 1194 -4737.65 -119.83 -99.6984 -119.83 -4815.99 68.8219 -99.6984 68.8219 -4353.57 GPRESSURE: 1194 -4593.03 -126.725 -110.12 -115.658 -4675.97 53.1858 -111.332 60.5879 -4220.83 ENERGY: 1194 2563.0909 3603.2508 5647.7348 15.1664 -88922.4046 1754.4912 0.0000 0.0000 0.0000 -75338.6704 0.0000 -75338.6704 -75338.6704 0.0000 -4635.7399 -4496.6098 329585.6008 -4635.7399 -4496.6098 LINE MINIMIZER BRACKET: DX 0.000681502 0.001363 DU -1.20208 17.2664 DUDX -6559.96 3030.68 22389.5 PRESSURE: 1195 -4631.54 -124.208 -104.94 -124.208 -4728.96 54.1983 -104.94 54.1983 -4283.23 GPRESSURE: 1195 -4586.22 -127.591 -107.383 -117.878 -4683.58 47.0428 -111.217 53.397 -4241.18 ENERGY: 1195 2521.2112 3596.5930 5648.8149 12.8452 -88874.3402 1738.6477 0.0000 0.0000 0.0000 -75356.2280 0.0000 -75356.2280 -75356.2280 0.0000 -4547.9089 -4503.6606 329585.6008 -4547.9089 -4503.6606 LINE MINIMIZER BRACKET: DX 0.00046611 0.000215392 DU -1.49332 0.291238 DUDX -6559.96 -5.46074 3030.68 LINE MINIMIZER REDUCING GRADIENT FROM 17123.5 TO 17.1235 PRESSURE: 1196 -4630.1 -115.873 -105.118 -115.873 -4737.47 53.031 -105.118 53.031 -4294.51 GPRESSURE: 1196 -4580.42 -123.233 -109.743 -113.097 -4690.09 44.0039 -112.44 51.5121 -4243.52 ENERGY: 1196 2519.9121 3595.5001 5648.3309 12.9471 -88884.4735 1743.5455 0.0000 0.0000 0.0000 -75364.2379 0.0000 -75364.2379 -75364.2379 0.0000 -4554.0244 -4504.6757 329585.6008 -4554.0244 -4504.6757 PRESSURE: 1197 -4632.68 -107.483 -105.406 -107.483 -4750.54 51.7128 -105.406 51.7128 -4310.03 GPRESSURE: 1197 -4575.01 -118.811 -112.185 -108.259 -4697.32 40.9996 -113.754 49.6742 -4246.43 ENERGY: 1197 2523.1449 3595.7470 5647.8966 13.1214 -88894.7890 1748.8503 0.0000 0.0000 0.0000 -75366.0287 0.0000 -75366.0287 -75366.0287 0.0000 -4564.4182 -4506.2501 329585.6008 -4564.4182 -4506.2501 PRESSURE: 1198 -4650.23 -91.0393 -105.975 -91.0393 -4790.06 48.7739 -105.975 48.7739 -4354.26 GPRESSURE: 1198 -4565.59 -110.317 -117.022 -98.9347 -4713.65 35.2822 -116.317 46.3447 -4254.35 ENERGY: 1198 2543.2001 3600.2700 5647.1687 13.6904 -88916.1552 1760.7619 0.0000 0.0000 0.0000 -75351.0642 0.0000 -75351.0642 -75351.0642 0.0000 -4598.1839 -4511.1941 329585.6008 -4598.1839 -4511.1941 LINE MINIMIZER BRACKET: DX 0.000648761 0.00129752 DU -1.79077 14.9645 DUDX -7559.52 2018.9 21287.4 PRESSURE: 1199 -4631.82 -109.266 -105.38 -109.266 -4747.47 51.9735 -105.38 51.9735 -4306.4 GPRESSURE: 1199 -4576.15 -119.757 -111.703 -109.288 -4695.8 41.5988 -113.513 50.0264 -4245.77 ENERGY: 1199 2522.0849 3595.5832 5647.9843 13.0785 -88892.6216 1747.6949 0.0000 0.0000 0.0000 -75366.1957 0.0000 -75366.1957 -75366.1957 0.0000 -4561.8985 -4505.9056 329585.6008 -4561.8985 -4505.9056 LINE MINIMIZER BRACKET: DX 0.000511731 0.00013703 DU -1.95785 0.167079 DUDX -7559.52 -6.13342 2018.9 LINE MINIMIZER REDUCING GRADIENT FROM 26905.5 TO 26.9055 PRESSURE: 1200 -4610.88 -112.061 -105.782 -112.061 -4711.64 51.0843 -105.782 51.0843 -4275.51 GPRESSURE: 1200 -4575.5 -123.269 -109.99 -113.556 -4679.82 42.5841 -111.135 52.3851 -4239.67 TIMING: 1200 CPU: 472.233, 0.388291/step Wall: 472.233, 0.388291/step, 0.302004 hours remaining, 2553.117188 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 2515.6059 3592.1172 5647.2974 12.7314 -88898.6850 1753.1446 0.0000 0.0000 0.0000 -75377.7885 0.0000 -75377.7885 -75377.7885 0.0000 -4532.6805 -4498.3299 329585.6008 -4532.6805 -4498.3299 PRESSURE: 1201 -4596.33 -114.936 -106.18 -114.936 -4682.48 49.8988 -106.18 49.8988 -4250.52 GPRESSURE: 1201 -4575.53 -126.862 -108.337 -117.892 -4664.42 43.5988 -108.795 54.7792 -4233.69 ENERGY: 1201 2513.0597 3589.9579 5646.6727 12.5255 -88905.1245 1759.2468 0.0000 0.0000 0.0000 -75383.6619 0.0000 -75383.6619 -75383.6619 0.0000 -4509.7763 -4491.2110 329585.6008 -4509.7763 -4491.2110 PRESSURE: 1202 -4585.63 -120.521 -106.523 -120.521 -4642.74 46.6129 -106.523 46.6129 -4218 GPRESSURE: 1202 -4576.7 -133.884 -104.72 -126.382 -4634.05 45.7135 -103.821 59.6668 -4221.72 ENERGY: 1202 2519.9435 3589.5395 5645.5820 12.5327 -88918.5861 1773.5674 0.0000 0.0000 0.0000 -75377.4211 0.0000 -75377.4211 -75377.4211 0.0000 -4482.1241 -4477.4901 329585.6008 -4482.1241 -4477.4901 LINE MINIMIZER BRACKET: DX 0.000537634 0.00107527 DU -5.87341 6.24081 DUDX -16150.3 -5304.36 16854 PRESSURE: 1203 -4591.48 -116.293 -106.333 -116.293 -4670.6 49.2503 -106.333 49.2503 -4240.74 GPRESSURE: 1203 -4575.61 -128.562 -107.52 -119.942 -4656.98 44.1193 -107.664 55.953 -4230.94 ENERGY: 1203 2513.2419 3589.3862 5646.3944 12.4767 -88908.2343 1762.4018 0.0000 0.0000 0.0000 -75384.3335 0.0000 -75384.3335 -75384.3335 0.0000 -4500.9416 -4487.8419 329585.6008 -4500.9416 -4487.8419 LINE MINIMIZER BRACKET: DX 0.000256727 0.000818541 DU -0.671526 6.91233 DUDX -5304.36 -80.1528 16854 PRESSURE: 1204 -4590.22 -116.682 -106.373 -116.682 -4667.21 49.0281 -106.373 49.0281 -4237.87 GPRESSURE: 1204 -4575.65 -129.061 -107.254 -120.553 -4654.71 44.2859 -107.295 56.3265 -4230.02 ENERGY: 1204 2513.4913 3589.2662 5646.3081 12.4678 -88909.2507 1763.4416 0.0000 0.0000 0.0000 -75384.2758 0.0000 -75384.2758 -75384.2758 0.0000 -4498.4332 -4486.7941 329585.6008 -4498.4332 -4486.7941 LINE MINIMIZER BRACKET: DX 0.000256727 8.18541e-05 DU -0.671526 0.0576414 DUDX -5304.36 -80.1528 1593.29 PRESSURE: 1205 -4591.37 -116.329 -106.347 -116.329 -4670.27 49.2322 -106.347 49.2322 -4240.49 GPRESSURE: 1205 -4575.64 -128.609 -107.502 -120.001 -4656.77 44.1393 -107.638 55.9931 -4230.88 ENERGY: 1205 2513.2626 3589.3728 5646.3857 12.4756 -88908.3577 1762.5050 0.0000 0.0000 0.0000 -75384.3559 0.0000 -75384.3559 -75384.3559 0.0000 -4500.7101 -4487.7623 329585.6008 -4500.7101 -4487.7623 LINE MINIMIZER BRACKET: DX 8.18541e-06 7.36687e-05 DU -0.0224425 0.0800839 DUDX -80.1528 87.1061 1593.29 PRESSURE: 1206 -4591.38 -116.328 -106.352 -116.328 -4670.3 49.2371 -106.352 49.2371 -4240.5 GPRESSURE: 1206 -4575.63 -128.608 -107.51 -119.999 -4656.79 44.1403 -107.647 55.9921 -4230.88 ENERGY: 1206 2513.2605 3589.3741 5646.3865 12.4757 -88908.3431 1762.4947 0.0000 0.0000 0.0000 -75384.3515 0.0000 -75384.3515 -75384.3515 0.0000 -4500.7306 -4487.7676 329585.6008 -4500.7306 -4487.7676 LINE MINIMIZER BRACKET: DX 8.18541e-07 7.36687e-05 DU -0.00442118 0.0800839 DUDX 70.3799 87.1061 1593.29 PRESSURE: 1207 -4591.37 -116.329 -106.347 -116.329 -4670.27 49.2322 -106.347 49.2322 -4240.49 GPRESSURE: 1207 -4575.64 -128.609 -107.502 -120.001 -4656.77 44.1393 -107.638 55.9931 -4230.88 ENERGY: 1207 2513.2626 3589.3728 5646.3857 12.4756 -88908.3577 1762.5050 0.0000 0.0000 0.0000 -75384.3559 0.0000 -75384.3559 -75384.3559 0.0000 -4500.7101 -4487.7623 329585.6008 -4500.7101 -4487.7623 LINE MINIMIZER REDUCING GRADIENT FROM 23471.8 TO 23.4718 PRESSURE: 1208 -4589.34 -115.207 -111.291 -115.207 -4684.94 51.7839 -111.291 51.7839 -4236.8 GPRESSURE: 1208 -4571.38 -122.902 -111.132 -116.08 -4668.35 46.8398 -109.123 59.4894 -4227.76 ENERGY: 1208 2515.5692 3589.3930 5645.5553 12.1377 -88926.1556 1769.1350 0.0000 0.0000 0.0000 -75394.3654 0.0000 -75394.3654 -75394.3654 0.0000 -4503.6935 -4489.1618 329585.6008 -4503.6935 -4489.1618 PRESSURE: 1209 -4593.09 -114.167 -116.051 -114.167 -4705.63 54.132 -116.051 54.132 -4238.56 GPRESSURE: 1209 -4567.78 -117.318 -114.594 -112.269 -4680.56 49.5483 -110.459 63.0061 -4224.98 ENERGY: 1209 2522.8934 3590.6732 5644.7857 11.8956 -88944.2348 1776.3506 0.0000 0.0000 0.0000 -75397.6364 0.0000 -75397.6364 -75397.6364 0.0000 -4512.4303 -4491.1061 329585.6008 -4512.4303 -4491.1061 PRESSURE: 1210 -4616.87 -111.858 -125.252 -111.858 -4765.07 58.2529 -125.252 58.2529 -4258.48 GPRESSURE: 1210 -4561.46 -106.073 -121.271 -104.552 -4706.94 55.0488 -112.927 70.1826 -4220.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2552.6081 3597.0039 5643.4313 11.6949 -88981.0334 1792.6673 0.0000 0.0000 0.0000 -75383.6277 0.0000 -75383.6277 -75383.6277 0.0000 -4546.8051 -4496.2550 329585.6008 -4546.8051 -4496.2550 LINE MINIMIZER BRACKET: DX 0.000573917 0.00114783 DU -3.27097 14.0087 DUDX -11664.7 172.242 24069 PRESSURE: 1211 -4592.46 -114.275 -115.591 -114.275 -4703.28 53.8985 -115.591 53.8985 -4238.15 GPRESSURE: 1211 -4568.12 -117.876 -114.263 -112.652 -4679.29 49.2696 -110.341 62.6462 -4225.25 ENERGY: 1211 2521.9353 3590.4885 5644.8599 11.9156 -88942.4122 1775.6018 0.0000 0.0000 0.0000 -75397.6111 0.0000 -75397.6111 -75397.6111 0.0000 -4511.2961 -4490.8862 329585.6008 -4511.2961 -4490.8862 LINE MINIMIZER BRACKET: DX 5.73917e-05 0.00114783 DU -0.0252731 14.0087 DUDX -1014.17 172.242 24069 PRESSURE: 1212 -4593 -114.186 -115.98 -114.186 -4705.32 54.1051 -115.98 54.1051 -4238.51 GPRESSURE: 1212 -4567.83 -117.4 -114.541 -112.327 -4680.39 49.5151 -110.435 62.9607 -4225.03 ENERGY: 1212 2522.7557 3590.6464 5644.7961 11.8984 -88943.9855 1776.2449 0.0000 0.0000 0.0000 -75397.6440 0.0000 -75397.6440 -75397.6440 0.0000 -4512.2757 -4491.0836 329585.6008 -4512.2757 -4491.0836 LINE MINIMIZER BRACKET: DX 4.93235e-05 8.06827e-06 DU -0.0329201 0.00764703 DUDX -1014.17 5.45756 172.242 LINE MINIMIZER REDUCING GRADIENT FROM 25608.7 TO 25.6087 PRESSURE: 1213 -4598.69 -113.523 -113.335 -113.523 -4688.58 54.6304 -113.335 54.6304 -4261.79 GPRESSURE: 1213 -4562.52 -114.019 -115.261 -109.978 -4656.6 48.1455 -109.63 61.8601 -4231.73 ENERGY: 1213 2523.6821 3593.5467 5643.9170 11.6494 -88962.9911 1782.4624 0.0000 0.0000 0.0000 -75407.7334 0.0000 -75407.7334 -75407.7334 0.0000 -4516.3539 -4483.6176 329585.6008 -4516.3539 -4483.6176 PRESSURE: 1214 -4610.24 -112.988 -110.581 -112.988 -4678.3 54.9143 -110.581 54.9143 -4291.02 GPRESSURE: 1214 -4557.47 -110.793 -115.909 -107.764 -4633.58 46.7442 -108.748 60.7516 -4238.89 ENERGY: 1214 2530.0967 3598.0616 5643.1189 11.5176 -88982.1560 1789.2653 0.0000 0.0000 0.0000 -75410.0959 0.0000 -75410.0959 -75410.0959 0.0000 -4526.5200 -4476.6464 329585.6008 -4526.5200 -4476.6464 PRESSURE: 1215 -4651.96 -112.006 -104.671 -112.006 -4677.12 54.5878 -104.671 54.5878 -4367.91 GPRESSURE: 1215 -4549.16 -104.492 -116.887 -103.447 -4589.94 43.677 -106.686 58.2908 -4255.06 ENERGY: 1215 2559.3945 3611.9354 5641.7701 11.6175 -89021.5401 1804.7674 0.0000 0.0000 0.0000 -75392.0552 0.0000 -75392.0552 -75392.0552 0.0000 -4565.6620 -4464.7200 329585.6008 -4565.6620 -4464.7200 LINE MINIMIZER BRACKET: DX 0.000544081 0.00108816 DU -2.36255 18.0408 DUDX -11594.8 2465.08 30865.6 PRESSURE: 1216 -4607.7 -113.073 -111.061 -113.073 -4679.66 54.872 -111.061 54.872 -4285.29 GPRESSURE: 1216 -4558.35 -111.362 -115.767 -108.154 -4637.68 46.991 -108.885 60.9426 -4237.56 ENERGY: 1216 2528.5287 3597.1244 5643.2574 11.5326 -88978.6630 1787.9887 0.0000 0.0000 0.0000 -75410.2312 0.0000 -75410.2312 -75410.2312 0.0000 -4524.2165 -4477.8627 329585.6008 -4524.2165 -4477.8627 LINE MINIMIZER BRACKET: DX 0.00044557 9.85113e-05 DU -2.49784 0.135287 DUDX -11594.8 -85.5225 2465.08 PRESSURE: 1217 -4607.95 -113.058 -111.004 -113.058 -4679.51 54.8589 -111.004 54.8589 -4285.85 GPRESSURE: 1217 -4558.26 -111.297 -115.772 -108.107 -4637.26 46.9486 -108.862 60.9051 -4237.7 ENERGY: 1217 2528.6774 3597.2158 5643.2434 11.5310 -88979.0123 1788.1154 0.0000 0.0000 0.0000 -75410.2294 0.0000 -75410.2294 -75410.2294 0.0000 -4524.4382 -4477.7407 329585.6008 -4524.4382 -4477.7407 LINE MINIMIZER BRACKET: DX 0.00044557 9.85113e-06 DU -2.49784 0.00184547 DUDX -11594.8 -85.5225 169.352 PRESSURE: 1218 -4607.75 -113.07 -111.048 -113.07 -4679.64 54.872 -111.048 54.872 -4285.38 GPRESSURE: 1218 -4558.34 -111.35 -115.764 -108.145 -4637.62 46.9865 -108.878 60.9385 -4237.58 ENERGY: 1218 2528.5519 3597.1387 5643.2552 11.5324 -88978.7204 1788.0085 0.0000 0.0000 0.0000 -75410.2338 0.0000 -75410.2338 -75410.2338 0.0000 -4524.2542 -4477.8468 329585.6008 -4524.2542 -4477.8468 LINE MINIMIZER BRACKET: DX 1.54383e-06 8.3073e-06 DU -0.0025624 0.00440787 DUDX -85.5225 -45.6268 169.352 PRESSURE: 1219 -4607.77 -113.066 -111.04 -113.066 -4679.63 54.8691 -111.04 54.8691 -4285.42 GPRESSURE: 1219 -4558.34 -111.342 -115.761 -108.139 -4637.58 46.9811 -108.872 60.9336 -4237.59 ENERGY: 1219 2528.5644 3597.1464 5643.2540 11.5322 -88978.7529 1788.0192 0.0000 0.0000 0.0000 -75410.2367 0.0000 -75410.2367 -75410.2367 0.0000 -4524.2763 -4477.8400 329585.6008 -4524.2763 -4477.8400 LINE MINIMIZER BRACKET: DX 8.3073e-07 7.47657e-06 DU -0.00289994 0.00730781 DUDX -45.6268 -24.1277 169.352 LINE MINIMIZER REDUCING GRADIENT FROM 22730.8 TO 22.7308 PRESSURE: 1220 -4584.52 -108.725 -106.142 -108.725 -4658.95 52.0773 -106.142 52.0773 -4254.19 GPRESSURE: 1220 -4550.7 -107.249 -114.451 -104.775 -4635.41 43.9865 -108.331 57.963 -4220.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2521.5699 3598.5670 5642.3686 11.3593 -88985.8085 1792.5057 0.0000 0.0000 0.0000 -75419.4379 0.0000 -75419.4379 -75419.4379 0.0000 -4499.2183 -4468.8239 329585.6008 -4499.2183 -4468.8239 PRESSURE: 1221 -4566.66 -104.339 -101.148 -104.339 -4644.04 49.1021 -101.148 49.1021 -4228.39 GPRESSURE: 1221 -4543.38 -103.114 -113.134 -101.367 -4633.9 41.0322 -107.775 55.0351 -4203.66 ENERGY: 1221 2520.0559 3601.7254 5641.5626 11.3260 -88993.0128 1797.5103 0.0000 0.0000 0.0000 -75420.8327 0.0000 -75420.8327 -75420.8327 0.0000 -4479.6977 -4460.3110 329585.6008 -4479.6977 -4460.3110 PRESSURE: 1222 -4547.7 -95.5856 -90.6171 -95.5856 -4631.15 42.423 -90.6171 42.423 -4193.61 GPRESSURE: 1222 -4530.21 -94.8548 -110.241 -94.5857 -4632.44 35.0488 -106.351 49.0964 -4172.3 ENERGY: 1222 2533.5592 3613.2575 5640.2060 11.6849 -89008.1457 1809.1879 0.0000 0.0000 0.0000 -75400.2502 0.0000 -75400.2502 -75400.2502 0.0000 -4457.4876 -4444.9839 329585.6008 -4457.4876 -4444.9839 LINE MINIMIZER BRACKET: DX 0.000573032 0.00114606 DU -1.39482 20.5825 DUDX -9265.89 4279.22 31711.6 PRESSURE: 1223 -4571.81 -105.756 -102.79 -105.756 -4648.2 50.0428 -102.79 50.0428 -4236.06 GPRESSURE: 1223 -4545.72 -104.451 -113.593 -102.471 -4634.34 41.9422 -107.99 55.9358 -4208.95 ENERGY: 1223 2519.9424 3600.5301 5641.8106 11.3213 -88990.7304 1795.8574 0.0000 0.0000 0.0000 -75421.2685 0.0000 -75421.2685 -75421.2685 0.0000 -4485.3545 -4463.0081 329585.6008 -4485.3545 -4463.0081 LINE MINIMIZER BRACKET: DX 0.0003904 0.000182632 DU -1.8306 0.435789 DUDX -9265.89 -47.7964 4279.22 PRESSURE: 1224 -4571.26 -105.618 -102.624 -105.618 -4647.77 49.945 -102.624 49.945 -4235.29 GPRESSURE: 1224 -4545.48 -104.321 -113.546 -102.364 -4634.31 41.8481 -107.966 55.8417 -4208.44 ENERGY: 1224 2519.9287 3600.6417 5641.7854 11.3211 -88990.9657 1796.0202 0.0000 0.0000 0.0000 -75421.2686 0.0000 -75421.2686 -75421.2686 0.0000 -4484.7728 -4462.7453 329585.6008 -4484.7728 -4462.7453 LINE MINIMIZER BRACKET: DX 1.82632e-05 0.000164368 DU -5.94144e-05 0.435848 DUDX -47.7964 384.351 4279.22 LINE MINIMIZER REDUCING GRADIENT FROM 16852.7 TO 16.8527 PRESSURE: 1225 -4538.79 -106.605 -105.996 -106.605 -4625.96 50.4068 -105.996 50.4068 -4214.34 GPRESSURE: 1225 -4545.11 -104.947 -113.724 -103.367 -4637.97 44.1006 -108.513 56.9984 -4216.29 ENERGY: 1225 2511.9321 3600.0372 5640.9295 11.3880 -88993.6949 1799.8267 0.0000 0.0000 0.0000 -75429.5814 0.0000 -75429.5814 -75429.5814 0.0000 -4459.6976 -4466.4561 329585.6008 -4459.6976 -4466.4561 PRESSURE: 1226 -4510.53 -107.44 -109.259 -107.44 -4608.45 50.68 -109.259 50.68 -4197.44 GPRESSURE: 1226 -4545.18 -105.465 -113.863 -104.255 -4642.11 46.2905 -109.003 58.0771 -4224.54 ENERGY: 1226 2507.3045 3600.7473 5640.1634 11.5765 -88996.6483 1804.0367 0.0000 0.0000 0.0000 -75432.8199 0.0000 -75432.8199 -75432.8199 0.0000 -4438.8060 -4470.6098 329585.6008 -4438.8060 -4470.6098 PRESSURE: 1227 -4466.67 -108.912 -115.197 -108.912 -4585.75 50.5991 -115.197 50.5991 -4175.42 GPRESSURE: 1227 -4546.6 -106.445 -113.732 -105.939 -4651.24 50.3668 -109.544 59.9137 -4241.9 ENERGY: 1227 2508.1827 3606.1086 5638.9201 12.3211 -89003.0260 1813.7283 0.0000 0.0000 0.0000 -75423.7653 0.0000 -75423.7653 -75423.7653 0.0000 -4409.2813 -4479.9143 329585.6008 -4409.2813 -4479.9143 LINE MINIMIZER BRACKET: DX 0.000649954 0.00129991 DU -3.23854 9.05459 DUDX -8956.96 -1029.74 14961.2 PRESSURE: 1228 -4505.43 -107.611 -109.851 -107.611 -4605.43 50.6779 -109.851 50.6779 -4194.52 GPRESSURE: 1228 -4545.29 -105.579 -113.838 -104.44 -4642.96 46.6819 -109.047 58.2492 -4226.22 ENERGY: 1228 2506.7836 3601.0470 5640.0215 11.6288 -88997.2630 1804.9284 0.0000 0.0000 0.0000 -75432.8538 0.0000 -75432.8538 -75432.8538 0.0000 -4435.1251 -4471.4893 329585.6008 -4435.1251 -4471.4893 LINE MINIMIZER BRACKET: DX 0.000129991 0.00116992 DU -0.0338541 9.08845 DUDX -1029.74 560.283 14961.2 PRESSURE: 1229 -4507.13 -107.553 -109.665 -107.553 -4606.44 50.6876 -109.665 50.6876 -4195.51 GPRESSURE: 1229 -4545.23 -105.54 -113.862 -104.376 -4642.67 46.5567 -109.048 58.1982 -4225.66 ENERGY: 1229 2506.9462 3600.9388 5640.0695 11.6104 -88997.0515 1804.6221 0.0000 0.0000 0.0000 -75432.8645 0.0000 -75432.8645 -75432.8645 0.0000 -4436.3620 -4471.1865 329585.6008 -4436.3620 -4471.1865 LINE MINIMIZER BRACKET: DX 8.56201e-05 4.43707e-05 DU -0.044613 0.0107589 DUDX -1029.74 17.3001 560.283 PRESSURE: 1230 -4507.48 -107.537 -109.619 -107.537 -4606.65 50.6921 -109.619 50.6921 -4195.72 GPRESSURE: 1230 -4545.23 -105.528 -113.856 -104.36 -4642.62 46.5348 -109.038 58.191 -4225.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2506.9794 3600.9186 5640.0788 11.6069 -88997.0205 1804.5633 0.0000 0.0000 0.0000 -75432.8736 0.0000 -75432.8736 -75432.8736 0.0000 -4436.6143 -4471.1397 329585.6008 -4436.6143 -4471.1397 LINE MINIMIZER BRACKET: DX 7.70581e-05 8.56201e-06 DU -0.0536352 0.00902224 DUDX -1029.74 -87.477 17.3001 PRESSURE: 1231 -4507.44 -107.535 -109.626 -107.535 -4606.63 50.6909 -109.626 50.6909 -4195.69 GPRESSURE: 1231 -4545.23 -105.526 -113.86 -104.358 -4642.63 46.5364 -109.042 58.191 -4225.57 ENERGY: 1231 2506.9761 3600.9206 5640.0779 11.6072 -88997.0213 1804.5692 0.0000 0.0000 0.0000 -75432.8704 0.0000 -75432.8704 -75432.8704 0.0000 -4436.5863 -4471.1415 329585.6008 -4436.5863 -4471.1415 LINE MINIMIZER BRACKET: DX 7.70581e-05 8.56201e-07 DU -0.0536352 0.00317122 DUDX -1029.74 -87.477 -76.9937 PRESSURE: 1232 -4507.48 -107.537 -109.619 -107.537 -4606.65 50.6921 -109.619 50.6921 -4195.72 GPRESSURE: 1232 -4545.23 -105.528 -113.856 -104.36 -4642.62 46.5348 -109.038 58.191 -4225.56 ENERGY: 1232 2506.9794 3600.9186 5640.0788 11.6069 -88997.0205 1804.5633 0.0000 0.0000 0.0000 -75432.8736 0.0000 -75432.8736 -75432.8736 0.0000 -4436.6143 -4471.1397 329585.6008 -4436.6143 -4471.1397 LINE MINIMIZER REDUCING GRADIENT FROM 18972.7 TO 18.9727 PRESSURE: 1233 -4520.57 -109.275 -109.308 -109.275 -4618.44 52.8546 -109.308 52.8546 -4205.01 GPRESSURE: 1233 -4547.5 -107.255 -113.202 -106.592 -4640.55 47.7549 -107.246 58.1597 -4223.29 ENERGY: 1233 2508.7961 3603.3482 5639.5143 11.7010 -89013.4141 1807.8555 0.0000 0.0000 0.0000 -75442.1991 0.0000 -75442.1991 -75442.1991 0.0000 -4448.0058 -4470.4488 329585.6008 -4448.0058 -4470.4488 PRESSURE: 1234 -4538.01 -111.049 -109.062 -111.049 -4634.35 54.9876 -109.062 54.9876 -4218.51 GPRESSURE: 1234 -4550.05 -109.05 -112.622 -108.874 -4638.47 49.1008 -105.543 58.2656 -4221.33 ENERGY: 1234 2513.5782 3606.8077 5639.0180 11.8768 -89029.9433 1811.5983 0.0000 0.0000 0.0000 -75447.0644 0.0000 -75447.0644 -75447.0644 0.0000 -4463.6251 -4469.9498 329585.6008 -4463.6251 -4469.9498 PRESSURE: 1235 -4586.1 -115.01 -108.394 -115.01 -4678.86 58.9004 -108.394 58.9004 -4257.96 GPRESSURE: 1235 -4556.11 -113.119 -111.293 -113.863 -4634.55 51.8695 -101.982 58.6125 -4218.1 ENERGY: 1235 2532.0797 3616.8162 5638.2279 12.4746 -89063.5338 1820.4940 0.0000 0.0000 0.0000 -75443.4415 0.0000 -75443.4415 -75443.4415 0.0000 -4507.6388 -4469.5855 329585.6008 -4507.6388 -4469.5855 LINE MINIMIZER BRACKET: DX 0.000608753 0.00121751 DU -4.86534 3.62295 DUDX -11725.5 -4451.83 10237.4 PRESSURE: 1236 -4550.61 -112.242 -108.862 -112.242 -4645.77 56.1867 -108.862 56.1867 -4228.59 GPRESSURE: 1236 -4551.76 -110.265 -112.222 -110.371 -4637.1 49.8979 -104.472 58.3311 -4220.26 ENERGY: 1236 2517.8691 3609.3748 5638.7530 12.0214 -89039.8973 1814.0633 0.0000 0.0000 0.0000 -75447.8158 0.0000 -75447.8158 -75447.8158 0.0000 -4474.9860 -4469.7074 329585.6008 -4474.9860 -4469.7074 LINE MINIMIZER BRACKET: DX 0.000364867 0.00085264 DU -0.751378 4.37433 DUDX -4451.83 -73.1406 10237.4 PRESSURE: 1237 -4553.77 -112.51 -108.837 -112.51 -4648.75 56.5258 -108.837 56.5258 -4231.13 GPRESSURE: 1237 -4552.17 -110.54 -112.151 -110.71 -4636.89 50.1506 -104.245 58.4132 -4220 ENERGY: 1237 2519.0261 3610.0280 5638.6945 12.0595 -89042.2514 1814.6637 0.0000 0.0000 0.0000 -75447.7795 0.0000 -75447.7795 -75447.7795 0.0000 -4477.8834 -4469.6847 329585.6008 -4477.8834 -4469.6847 LINE MINIMIZER BRACKET: DX 0.000364867 8.5264e-05 DU -0.751378 0.0362409 DUDX -4451.83 -73.1406 952.655 PRESSURE: 1238 -4550.93 -112.264 -108.862 -112.264 -4646.08 56.2208 -108.862 56.2208 -4228.84 GPRESSURE: 1238 -4551.81 -110.288 -112.218 -110.4 -4637.1 49.9227 -104.452 58.3401 -4220.23 ENERGY: 1238 2517.9822 3609.4392 5638.7471 12.0252 -89040.1428 1814.1229 0.0000 0.0000 0.0000 -75447.8263 0.0000 -75447.8263 -75447.8263 0.0000 -4475.2840 -4469.7167 329585.6008 -4475.2840 -4469.7167 LINE MINIMIZER BRACKET: DX 8.5264e-06 7.67376e-05 DU -0.0105384 0.0467792 DUDX -73.1406 29.377 952.655 PRESSURE: 1239 -4550.9 -112.261 -108.862 -112.261 -4646.05 56.218 -108.862 56.218 -4228.81 GPRESSURE: 1239 -4551.81 -110.285 -112.218 -110.397 -4637.1 49.9208 -104.453 58.34 -4220.24 ENERGY: 1239 2517.9708 3609.4327 5638.7477 12.0248 -89040.1194 1814.1170 0.0000 0.0000 0.0000 -75447.8265 0.0000 -75447.8265 -75447.8265 0.0000 -4475.2555 -4469.7172 329585.6008 -4475.2555 -4469.7172 LINE MINIMIZER BRACKET: DX 7.67376e-06 8.5264e-07 DU -0.0106746 0.000136289 DUDX -73.1406 19.1224 29.377 PRESSURE: 1240 -4550.87 -112.256 -108.861 -112.256 -4646.03 56.2165 -108.861 56.2165 -4228.79 GPRESSURE: 1240 -4551.8 -110.28 -112.217 -110.391 -4637.11 49.9201 -104.454 58.3408 -4220.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2517.9606 3609.4269 5638.7482 12.0244 -89040.0957 1814.1116 0.0000 0.0000 0.0000 -75447.8240 0.0000 -75447.8240 -75447.8240 0.0000 -4475.2269 -4469.7146 329585.6008 -4475.2269 -4469.7146 LINE MINIMIZER BRACKET: DX 7.67376e-07 8.5264e-07 DU -0.00247484 0.000136289 DUDX 9.86254 19.1224 29.377 PRESSURE: 1241 -4550.9 -112.261 -108.862 -112.261 -4646.05 56.218 -108.862 56.218 -4228.81 GPRESSURE: 1241 -4551.81 -110.285 -112.218 -110.397 -4637.1 49.9208 -104.453 58.34 -4220.24 ENERGY: 1241 2517.9708 3609.4327 5638.7477 12.0248 -89040.1194 1814.1170 0.0000 0.0000 0.0000 -75447.8265 0.0000 -75447.8265 -75447.8265 0.0000 -4475.2555 -4469.7172 329585.6008 -4475.2555 -4469.7172 LINE MINIMIZER REDUCING GRADIENT FROM 24357.7 TO 24.3577 PRESSURE: 1242 -4562.36 -113.191 -106.328 -113.191 -4654.91 53.4845 -106.328 53.4845 -4238.83 GPRESSURE: 1242 -4546.07 -110.118 -110.664 -110.835 -4629.95 46.0616 -103.106 53.5367 -4216.97 ENERGY: 1242 2521.6684 3609.3113 5638.2691 11.7769 -89056.3564 1818.0810 0.0000 0.0000 0.0000 -75457.2498 0.0000 -75457.2498 -75457.2498 0.0000 -4485.3656 -4464.3287 329585.6008 -4485.3656 -4464.3287 PRESSURE: 1243 -4579.49 -114.136 -103.659 -114.136 -4669.2 50.404 -103.659 50.404 -4254.53 GPRESSURE: 1243 -4540.76 -109.965 -108.984 -111.266 -4623.04 42.0869 -101.608 48.6322 -4214.39 ENERGY: 1243 2530.5637 3610.5283 5637.8691 11.6668 -89072.7709 1822.6626 0.0000 0.0000 0.0000 -75459.4803 0.0000 -75459.4803 -75459.4803 0.0000 -4501.0747 -4459.3946 329585.6008 -4501.0747 -4459.3946 PRESSURE: 1244 -4631.04 -115.804 -97.3651 -115.804 -4713.97 43.3136 -97.3651 43.3136 -4303.16 GPRESSURE: 1244 -4531.65 -109.388 -104.683 -111.833 -4609.78 33.9179 -97.6059 38.6237 -4211.46 ENERGY: 1244 2563.9733 3616.9825 5637.3022 11.8466 -89106.3191 1833.7907 0.0000 0.0000 0.0000 -75442.4238 0.0000 -75442.4238 -75442.4238 0.0000 -4549.3935 -4450.9606 329585.6008 -4549.3935 -4450.9606 LINE MINIMIZER BRACKET: DX 0.000532292 0.00106458 DU -2.23053 17.0565 DUDX -10961.1 2468.44 29539 PRESSURE: 1245 -4575.83 -113.937 -104.197 -113.937 -4666.05 51.0036 -104.197 51.0036 -4251.17 GPRESSURE: 1245 -4541.65 -109.974 -109.338 -111.167 -4624.21 42.8344 -101.929 49.5516 -4214.79 ENERGY: 1245 2528.5225 3610.2016 5637.9374 11.6770 -89069.6655 1821.7656 0.0000 0.0000 0.0000 -75459.5614 0.0000 -75459.5614 -75459.5614 0.0000 -4497.6832 -4460.2180 329585.6008 -4497.6832 -4460.2180 LINE MINIMIZER BRACKET: DX 0.000433632 9.86602e-05 DU -2.3116 0.0810666 DUDX -10961.1 -24.9012 2468.44 PRESSURE: 1246 -4576.18 -113.951 -104.136 -113.951 -4666.36 50.9336 -104.136 50.9336 -4251.5 GPRESSURE: 1246 -4541.56 -109.967 -109.297 -111.171 -4624.1 42.7493 -101.889 49.4481 -4214.75 ENERGY: 1246 2528.7186 3610.2322 5637.9304 11.6758 -89069.9764 1821.8543 0.0000 0.0000 0.0000 -75459.5650 0.0000 -75459.5650 -75459.5650 0.0000 -4498.0145 -4460.1353 329585.6008 -4498.0145 -4460.1353 LINE MINIMIZER BRACKET: DX 9.86602e-06 8.87942e-05 DU -0.00366719 0.0847338 DUDX -24.9012 224.323 2468.44 PRESSURE: 1247 -4576.12 -113.95 -104.149 -113.95 -4666.31 50.9498 -104.149 50.9498 -4251.44 GPRESSURE: 1247 -4541.58 -109.97 -109.306 -111.172 -4624.13 42.768 -101.898 49.4704 -4214.76 ENERGY: 1247 2528.6816 3610.2264 5637.9317 11.6760 -89069.9209 1821.8376 0.0000 0.0000 0.0000 -75459.5676 0.0000 -75459.5676 -75459.5676 0.0000 -4497.9556 -4460.1544 329585.6008 -4497.9556 -4460.1544 LINE MINIMIZER BRACKET: DX 8.0094e-06 1.85662e-06 DU -0.00618805 0.00252086 DUDX -24.9012 177.443 224.323 PRESSURE: 1248 -4576.1 -113.947 -104.149 -113.947 -4666.29 50.9534 -104.149 50.9534 -4251.41 GPRESSURE: 1248 -4541.59 -109.969 -109.305 -111.17 -4624.14 42.7729 -101.897 49.4766 -4214.77 ENERGY: 1248 2528.6656 3610.2239 5637.9323 11.6761 -89069.8990 1821.8304 0.0000 0.0000 0.0000 -75459.5707 0.0000 -75459.5707 -75459.5707 0.0000 -4497.9326 -4460.1652 329585.6008 -4497.9326 -4460.1652 LINE MINIMIZER BRACKET: DX 7.20846e-06 8.0094e-07 DU -0.00930177 0.00311372 DUDX -24.9012 157.208 177.443 PRESSURE: 1249 -4576.06 -113.945 -104.155 -113.945 -4666.26 50.9636 -104.155 50.9636 -4251.38 GPRESSURE: 1249 -4541.59 -109.968 -109.31 -111.168 -4624.14 42.7835 -101.902 49.4895 -4214.76 ENERGY: 1249 2528.6512 3610.2217 5637.9328 11.6762 -89069.8708 1821.8239 0.0000 0.0000 0.0000 -75459.5649 0.0000 -75459.5649 -75459.5649 0.0000 -4497.9020 -4460.1649 329585.6008 -4497.9020 -4460.1649 LINE MINIMIZER BRACKET: DX 7.20846e-07 8.0094e-07 DU -0.00573283 0.00311372 DUDX 139.114 157.208 177.443 PRESSURE: 1250 -4576.1 -113.947 -104.149 -113.947 -4666.29 50.9534 -104.149 50.9534 -4251.41 GPRESSURE: 1250 -4541.59 -109.969 -109.305 -111.17 -4624.14 42.7729 -101.897 49.4766 -4214.77 TIMING: 1250 CPU: 491.317, 0.381663/step Wall: 491.317, 0.381663/step, 0.291548 hours remaining, 2553.117188 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 2528.6656 3610.2239 5637.9323 11.6761 -89069.8990 1821.8304 0.0000 0.0000 0.0000 -75459.5707 0.0000 -75459.5707 -75459.5707 0.0000 -4497.9326 -4460.1652 329585.6008 -4497.9326 -4460.1652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER REDUCING GRADIENT FROM 24354.3 TO 24.3543 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 0.004 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.004 seconds, 2553.117 MB of memory in use PRESSURE: 1251 -4559.78 -114.918 -108.978 -114.918 -4662.99 50.1393 -108.978 50.1393 -4242.85 GPRESSURE: 1251 -4535.38 -110.69 -111.95 -111.791 -4632.3 43.4269 -105.761 48.7411 -4215.83 ENERGY: 1251 2523.6257 3606.3822 5637.3132 11.5324 -89073.9715 1825.8023 0.0000 0.0000 0.0000 -75469.3157 0.0000 -75469.3157 -75469.3157 0.0000 -4488.5404 -4461.1697 329585.6008 -4488.5404 -4461.1697 PRESSURE: 1252 -4549.26 -116.098 -113.479 -116.098 -4664.94 49.0283 -113.479 49.0283 -4239.63 GPRESSURE: 1252 -4529.62 -111.636 -114.283 -112.643 -4640.32 44.0229 -109.296 47.9381 -4217.26 ENERGY: 1252 2522.9553 3603.8771 5636.7855 11.5586 -89078.1760 1830.4259 0.0000 0.0000 0.0000 -75472.5735 0.0000 -75472.5735 -75472.5735 0.0000 -4484.6115 -4462.4015 329585.6008 -4484.6115 -4462.4015 PRESSURE: 1253 -4545.93 -118.821 -122.038 -118.821 -4685.77 46.529 -122.038 46.529 -4249.17 GPRESSURE: 1253 -4519.74 -113.952 -118.561 -114.745 -4657.16 45.6474 -115.915 46.7566 -4221.08 ENERGY: 1253 2534.8001 3602.8822 5636.0008 12.1292 -89087.5036 1841.7677 0.0000 0.0000 0.0000 -75459.9237 0.0000 -75459.9237 -75459.9237 0.0000 -4493.6233 -4465.9972 329585.6008 -4493.6233 -4465.9972 LINE MINIMIZER BRACKET: DX 0.0005291 0.0010582 DU -3.25776 12.6498 DUDX -12306 -180.596 24430.6 PRESSURE: 1254 -4547.87 -116.355 -114.399 -116.355 -4666.05 48.8544 -114.399 48.8544 -4239.61 GPRESSURE: 1254 -4528.53 -111.847 -114.77 -112.839 -4642 44.2179 -110.024 47.8567 -4217.58 ENERGY: 1254 2523.3469 3603.5366 5636.6909 11.5844 -89079.0585 1831.4317 0.0000 0.0000 0.0000 -75472.4680 0.0000 -75472.4680 -75472.4680 0.0000 -4484.5090 -4462.7020 329585.6008 -4484.5090 -4462.7020 LINE MINIMIZER BRACKET: DX 0.0005291 0.00010582 DU -3.25776 0.10544 DUDX -12306 -180.596 2257.16 PRESSURE: 1255 -4549.1 -116.128 -113.577 -116.128 -4665.03 49.0162 -113.577 49.0162 -4239.62 GPRESSURE: 1255 -4529.5 -111.662 -114.338 -112.668 -4640.48 44.0473 -109.376 47.934 -4217.29 ENERGY: 1255 2522.9866 3603.8407 5636.7759 11.5609 -89078.2584 1830.5253 0.0000 0.0000 0.0000 -75472.5691 0.0000 -75472.5691 -75472.5691 0.0000 -4484.5849 -4462.4246 329585.6008 -4484.5849 -4462.4246 LINE MINIMIZER BRACKET: DX 0.0005291 1.0582e-05 DU -3.25776 0.00437173 DUDX -12306 -180.596 63.1877 PRESSURE: 1256 -4549.24 -116.097 -113.492 -116.097 -4664.95 49.0326 -113.492 49.0326 -4239.63 GPRESSURE: 1256 -4529.61 -111.636 -114.289 -112.642 -4640.34 44.0325 -109.307 47.9438 -4217.27 ENERGY: 1256 2522.9600 3603.8715 5636.7841 11.5589 -89078.1903 1830.4410 0.0000 0.0000 0.0000 -75472.5748 0.0000 -75472.5748 -75472.5748 0.0000 -4484.6094 -4462.4073 329585.6008 -4484.6094 -4462.4073 LINE MINIMIZER BRACKET: DX 1.60939e-06 8.97262e-06 DU -0.00129498 0.00566671 DUDX -180.596 -143.479 63.1877 PRESSURE: 1257 -4549.22 -116.097 -113.497 -116.097 -4664.96 49.0302 -113.497 49.0302 -4239.63 GPRESSURE: 1257 -4529.59 -111.635 -114.291 -112.642 -4640.36 44.0332 -109.31 47.942 -4217.27 ENERGY: 1257 2522.9626 3603.8684 5636.7832 11.5591 -89078.1933 1830.4494 0.0000 0.0000 0.0000 -75472.5705 0.0000 -75472.5705 -75472.5705 0.0000 -4484.6025 -4462.4048 329585.6008 -4484.6025 -4462.4048 LINE MINIMIZER BRACKET: DX 1.60939e-06 8.97262e-07 DU -0.00129498 0.00424892 DUDX -180.596 -143.479 -122.778 PRESSURE: 1258 -4549.24 -116.097 -113.492 -116.097 -4664.95 49.0326 -113.492 49.0326 -4239.63 GPRESSURE: 1258 -4529.61 -111.636 -114.289 -112.642 -4640.34 44.0325 -109.307 47.9438 -4217.27 ENERGY: 1258 2522.9600 3603.8715 5636.7841 11.5589 -89078.1903 1830.4410 0.0000 0.0000 0.0000 -75472.5748 0.0000 -75472.5748 -75472.5748 0.0000 -4484.6094 -4462.4073 329585.6008 -4484.6094 -4462.4073 LINE MINIMIZER REDUCING GRADIENT FROM 21378.5 TO 21.3785 PRESSURE: 1259 -4528.05 -113.804 -117.006 -113.804 -4642.57 47.8264 -117.006 47.8264 -4218.45 GPRESSURE: 1259 -4525.1 -109.868 -114.215 -110.374 -4633.84 44.5426 -108.842 47.9648 -4211.41 ENERGY: 1259 2516.5321 3599.1459 5636.0725 11.4929 -89078.2294 1833.1924 0.0000 0.0000 0.0000 -75481.7936 0.0000 -75481.7936 -75481.7936 0.0000 -4463.0213 -4456.7808 329585.6008 -4463.0213 -4456.7808 PRESSURE: 1260 -4511.98 -111.467 -120.329 -111.467 -4624.87 46.4693 -120.329 46.4693 -4201.92 GPRESSURE: 1260 -4521.07 -108.049 -113.999 -108.036 -4627.38 45.0665 -108.218 48.0066 -4205.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2514.0344 3595.7410 5635.4157 11.4871 -89078.4754 1836.5124 0.0000 0.0000 0.0000 -75485.2847 0.0000 -75485.2847 -75485.2847 0.0000 -4446.2575 -4451.4423 329585.6008 -4446.2575 -4451.4423 PRESSURE: 1261 -4494.84 -107.045 -126.208 -107.045 -4603.42 43.329 -126.208 43.329 -4182.61 GPRESSURE: 1261 -4514.06 -104.655 -112.935 -103.527 -4614.4 46.1861 -106.271 48.1441 -4195.52 ENERGY: 1261 2520.8677 3592.8944 5634.2671 11.6537 -89079.4806 1844.9837 0.0000 0.0000 0.0000 -75474.8141 0.0000 -75474.8141 -75474.8141 0.0000 -4426.9555 -4441.3275 329585.6008 -4426.9555 -4441.3275 LINE MINIMIZER BRACKET: DX 0.000562815 0.00112563 DU -3.49107 10.4706 DUDX -11188.2 -947.07 19777.1 PRESSURE: 1262 -4509.38 -110.984 -120.979 -110.984 -4621.91 46.1742 -120.979 46.1742 -4199.17 GPRESSURE: 1262 -4520.31 -107.67 -113.95 -107.551 -4626.12 45.1692 -108.081 48.0096 -4204.81 ENERGY: 1262 2514.0071 3595.2186 5635.2909 11.4931 -89078.5556 1837.2473 0.0000 0.0000 0.0000 -75485.2986 0.0000 -75485.2986 -75485.2986 0.0000 -4443.4882 -4450.4138 329585.6008 -4443.4882 -4450.4138 LINE MINIMIZER BRACKET: DX 0.000112563 0.00101307 DU -0.013898 10.4845 DUDX -947.07 1108.69 19777.1 PRESSURE: 1263 -4510.55 -111.187 -120.714 -111.187 -4623.2 46.3149 -120.714 46.3149 -4200.39 GPRESSURE: 1263 -4520.67 -107.826 -114.001 -107.753 -4626.67 45.1315 -108.168 48.016 -4205.29 ENERGY: 1263 2513.9999 3595.4471 5635.3468 11.4901 -89078.5204 1836.9137 0.0000 0.0000 0.0000 -75485.3228 0.0000 -75485.3228 -75485.3228 0.0000 -4444.7127 -4450.8779 329585.6008 -4444.7127 -4450.8779 LINE MINIMIZER BRACKET: DX 6.19212e-05 5.06418e-05 DU -0.0381246 0.0242266 DUDX -947.07 183.289 1108.69 PRESSURE: 1264 -4510.72 -111.227 -120.664 -111.227 -4623.4 46.3307 -120.664 46.3307 -4200.57 GPRESSURE: 1264 -4520.73 -107.861 -113.994 -107.795 -4626.76 45.1222 -108.167 48.0123 -4205.36 ENERGY: 1264 2514.0014 3595.4800 5635.3547 11.4898 -89078.5220 1836.8673 0.0000 0.0000 0.0000 -75485.3288 0.0000 -75485.3288 -75485.3288 0.0000 -4444.8949 -4450.9504 329585.6008 -4444.8949 -4450.9504 LINE MINIMIZER BRACKET: DX 5.48188e-05 7.10245e-06 DU -0.0441169 0.00599231 DUDX -947.07 53.6923 183.289 PRESSURE: 1265 -4510.84 -111.247 -120.628 -111.247 -4623.52 46.3456 -120.628 46.3456 -4200.7 GPRESSURE: 1265 -4520.76 -107.875 -113.992 -107.814 -4626.8 45.1164 -108.17 48.0132 -4205.41 ENERGY: 1265 2514.0030 3595.5055 5635.3608 11.4895 -89078.5118 1836.8316 0.0000 0.0000 0.0000 -75485.3215 0.0000 -75485.3215 -75485.3215 0.0000 -4445.0228 -4450.9932 329585.6008 -4445.0228 -4450.9932 LINE MINIMIZER BRACKET: DX 5.48188e-06 7.10245e-06 DU -0.00734903 0.00599231 DUDX -46.4888 53.6923 183.289 PRESSURE: 1266 -4510.74 -111.227 -120.661 -111.227 -4623.41 46.335 -120.661 46.335 -4200.58 GPRESSURE: 1266 -4520.74 -107.86 -113.995 -107.794 -4626.77 45.1242 -108.168 48.0151 -4205.37 ENERGY: 1266 2514.0016 3595.4825 5635.3553 11.4897 -89078.5223 1836.8637 0.0000 0.0000 0.0000 -75485.3294 0.0000 -75485.3294 -75485.3294 0.0000 -4444.9093 -4450.9562 329585.6008 -4444.9093 -4450.9562 LINE MINIMIZER BRACKET: DX 4.93369e-06 5.48188e-07 DU -0.00797143 0.000622399 DUDX -46.4888 43.5937 53.6923 PRESSURE: 1267 -4510.75 -111.229 -120.658 -111.229 -4623.42 46.3362 -120.658 46.3362 -4200.59 GPRESSURE: 1267 -4520.74 -107.862 -113.995 -107.797 -4626.77 45.1235 -108.169 48.0149 -4205.37 ENERGY: 1267 2514.0017 3595.4848 5635.3558 11.4897 -89078.5215 1836.8605 0.0000 0.0000 0.0000 -75485.3289 0.0000 -75485.3289 -75485.3289 0.0000 -4444.9209 -4450.9601 329585.6008 -4444.9209 -4450.9601 LINE MINIMIZER BRACKET: DX 4.93369e-07 5.48188e-07 DU -0.000573397 0.000622399 DUDX 34.584 43.5937 53.6923 PRESSURE: 1268 -4510.74 -111.227 -120.661 -111.227 -4623.41 46.335 -120.661 46.335 -4200.58 GPRESSURE: 1268 -4520.74 -107.86 -113.995 -107.794 -4626.77 45.1242 -108.168 48.0151 -4205.37 ENERGY: 1268 2514.0016 3595.4825 5635.3553 11.4897 -89078.5223 1836.8637 0.0000 0.0000 0.0000 -75485.3294 0.0000 -75485.3294 -75485.3294 0.0000 -4444.9093 -4450.9562 329585.6008 -4444.9093 -4450.9562 LINE MINIMIZER REDUCING GRADIENT FROM 20693.7 TO 20.6937 PRESSURE: 1269 -4522.25 -114.824 -119.206 -114.824 -4628.33 43.0689 -119.206 43.0689 -4199.96 GPRESSURE: 1269 -4520.3 -113.194 -114.639 -112.199 -4620.95 42.5598 -106.903 45.2095 -4195.81 ENERGY: 1269 2516.9956 3593.3297 5634.6863 11.4096 -89090.6270 1840.0224 0.0000 0.0000 0.0000 -75494.1834 0.0000 -75494.1834 -75494.1834 0.0000 -4450.1766 -4445.6859 329585.6008 -4450.1766 -4445.6859 PRESSURE: 1270 -4538.41 -118.438 -117.442 -118.438 -4637.69 39.6306 -117.442 39.6306 -4203.81 GPRESSURE: 1270 -4520.08 -118.614 -115 -116.675 -4615.09 39.9175 -105.351 42.3394 -4186.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2523.9530 3592.4942 5634.0840 11.4381 -89102.7725 1843.7317 0.0000 0.0000 0.0000 -75497.0715 0.0000 -75497.0715 -75497.0715 0.0000 -4459.9706 -4440.5723 329585.6008 -4459.9706 -4440.5723 PRESSURE: 1271 -4585.14 -125.9 -113.246 -125.9 -4670.54 32.4493 -113.246 32.4493 -4225.47 GPRESSURE: 1271 -4520.78 -129.906 -115.137 -126.045 -4603.96 34.5955 -101.642 36.6035 -4169.46 ENERGY: 1271 2549.8114 3594.7692 5633.0823 11.8139 -89127.7714 1852.9185 0.0000 0.0000 0.0000 -75485.3761 0.0000 -75485.3761 -75485.3761 0.0000 -4493.7184 -4431.4001 329585.6008 -4493.7184 -4431.4001 LINE MINIMIZER BRACKET: DX 0.000562994 0.00112599 DU -2.88814 11.6954 DUDX -10359.3 30.5711 21046.7 PRESSURE: 1272 -4536.58 -118.078 -117.64 -118.078 -4636.53 40.0354 -117.64 40.0354 -4203.18 GPRESSURE: 1272 -4520.08 -118.071 -114.983 -116.225 -4615.66 40.2396 -105.526 42.6837 -4187.42 ENERGY: 1272 2523.0786 3592.5185 5634.1412 11.4304 -89101.5351 1843.3352 0.0000 0.0000 0.0000 -75497.0311 0.0000 -75497.0311 -75497.0311 0.0000 -4458.7636 -4441.0521 329585.6008 -4458.7636 -4441.0521 LINE MINIMIZER BRACKET: DX 5.62994e-05 0.00112599 DU -0.0404143 11.6954 DUDX -1011.68 30.5711 21046.7 PRESSURE: 1273 -4538.23 -118.396 -117.464 -118.396 -4637.58 39.6686 -117.464 39.6686 -4203.73 GPRESSURE: 1273 -4520.08 -118.554 -115 -116.625 -4615.16 39.9468 -105.37 42.3716 -4186.62 ENERGY: 1273 2523.8638 3592.4960 5634.0897 11.4373 -89102.6487 1843.6918 0.0000 0.0000 0.0000 -75497.0701 0.0000 -75497.0701 -75497.0701 0.0000 -4459.8478 -4440.6196 329585.6008 -4459.8478 -4440.6196 LINE MINIMIZER BRACKET: DX 5.62994e-06 0.00112599 DU -0.00142044 11.6954 DUDX -73.6895 30.5711 21046.7 PRESSURE: 1274 -4538.4 -118.434 -117.445 -118.434 -4637.68 39.635 -117.445 39.635 -4203.8 GPRESSURE: 1274 -4520.08 -118.608 -115 -116.671 -4615.1 39.921 -105.353 42.3434 -4186.56 ENERGY: 1274 2523.9441 3592.4944 5634.0846 11.4380 -89102.7621 1843.7277 0.0000 0.0000 0.0000 -75497.0733 0.0000 -75497.0733 -75497.0733 0.0000 -4459.9606 -4440.5793 329585.6008 -4459.9606 -4440.5793 LINE MINIMIZER BRACKET: DX 5.06695e-06 5.62994e-07 DU -0.00322453 0.00180408 DUDX -73.6895 20.1458 30.5711 LINE MINIMIZER REDUCING GRADIENT FROM 21494 TO 21.494 PRESSURE: 1275 -4552.88 -119.354 -110.543 -119.354 -4645.76 39.9601 -110.543 39.9601 -4231.98 GPRESSURE: 1275 -4518.59 -121.57 -112.952 -118.697 -4609.8 41.7007 -102.15 42.1401 -4199.13 ENERGY: 1275 2527.7833 3592.9041 5633.2840 11.4419 -89118.4503 1847.4308 0.0000 0.0000 0.0000 -75505.6061 0.0000 -75505.6061 -75505.6061 0.0000 -4476.8741 -4442.5092 329585.6008 -4476.8741 -4442.5092 PRESSURE: 1276 -4572.42 -120.512 -103.356 -120.512 -4658.69 40.1581 -103.356 40.1581 -4265.2 GPRESSURE: 1276 -4517.56 -124.83 -110.621 -121.014 -4604.77 43.4456 -98.6559 41.892 -4212.44 ENERGY: 1276 2536.0868 3594.7478 5632.5702 11.5894 -89134.3601 1851.7222 0.0000 0.0000 0.0000 -75507.6436 0.0000 -75507.6436 -75507.6436 0.0000 -4498.7708 -4444.9232 329585.6008 -4498.7708 -4444.9232 PRESSURE: 1277 -4625.97 -122.924 -88.4668 -122.924 -4698.59 40.0284 -88.4668 40.0284 -4346.33 GPRESSURE: 1277 -4516.16 -131.625 -105.494 -125.914 -4594.96 46.6672 -91.1246 41.1426 -4240.73 ENERGY: 1277 2566.1316 3602.7498 5631.4049 12.3151 -89166.4612 1862.1833 0.0000 0.0000 0.0000 -75491.6764 0.0000 -75491.6764 -75491.6764 0.0000 -4556.9634 -4450.6187 329585.6008 -4556.9634 -4450.6187 LINE MINIMIZER BRACKET: DX 0.00054751 0.00109502 DU -2.03749 15.9672 DUDX -9544.57 2466.67 26758.5 PRESSURE: 1278 -4568.12 -120.276 -104.805 -120.276 -4655.75 40.1103 -104.805 40.1103 -4258.21 GPRESSURE: 1278 -4517.74 -124.169 -111.1 -120.546 -4605.77 43.0828 -99.3704 41.9263 -4209.76 ENERGY: 1278 2534.0753 3594.2658 5632.7055 11.5486 -89131.1855 1850.8187 0.0000 0.0000 0.0000 -75507.7717 0.0000 -75507.7717 -75507.7717 0.0000 -4494.0267 -4444.4222 329585.6008 -4494.0267 -4444.4222 LINE MINIMIZER BRACKET: DX 0.000438386 0.000109124 DU -2.16554 0.12805 DUDX -9544.57 66.533 2466.67 PRESSURE: 1279 -4566.43 -120.177 -105.379 -120.177 -4654.54 40.0798 -105.379 40.0798 -4255.46 GPRESSURE: 1279 -4517.79 -123.901 -111.288 -120.352 -4606.1 42.9266 -99.6477 41.9271 -4208.69 ENERGY: 1279 2533.3172 3594.0882 5632.7609 11.5338 -89129.8859 1850.4625 0.0000 0.0000 0.0000 -75507.7234 0.0000 -75507.7234 -75507.7234 0.0000 -4492.1450 -4444.1945 329585.6008 -4492.1450 -4444.1945 LINE MINIMIZER BRACKET: DX 4.38386e-05 0.000109124 DU -0.0482978 0.12805 DUDX -896.208 66.533 2466.67 PRESSURE: 1280 -4567.95 -120.268 -104.867 -120.268 -4655.63 40.1076 -104.867 40.1076 -4257.93 GPRESSURE: 1280 -4517.74 -124.144 -111.124 -120.528 -4605.81 43.0674 -99.4032 41.9267 -4209.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2533.9982 3594.2476 5632.7110 11.5470 -89131.0550 1850.7829 0.0000 0.0000 0.0000 -75507.7683 0.0000 -75507.7683 -75507.7683 0.0000 -4493.8366 -4444.3989 329585.6008 -4493.8366 -4444.3989 LINE MINIMIZER BRACKET: DX 4.38386e-06 0.000109124 DU -0.00342011 0.12805 DUDX -29.6694 66.533 2466.67 PRESSURE: 1281 -4568.11 -120.276 -104.81 -120.276 -4655.73 40.1079 -104.81 40.1079 -4258.18 GPRESSURE: 1281 -4517.74 -124.167 -111.102 -120.545 -4605.77 43.0791 -99.3733 41.9241 -4209.75 ENERGY: 1281 2534.0676 3594.2640 5632.7061 11.5484 -89131.1707 1850.8151 0.0000 0.0000 0.0000 -75507.7696 0.0000 -75507.7696 -75507.7696 0.0000 -4494.0056 -4444.4177 329585.6008 -4494.0056 -4444.4177 LINE MINIMIZER BRACKET: DX 4.38386e-07 0.000109124 DU -0.00208704 0.12805 DUDX 56.9315 66.533 2466.67 PRESSURE: 1282 -4568.12 -120.276 -104.805 -120.276 -4655.75 40.1103 -104.805 40.1103 -4258.21 GPRESSURE: 1282 -4517.74 -124.169 -111.1 -120.546 -4605.77 43.0828 -99.3704 41.9263 -4209.76 ENERGY: 1282 2534.0753 3594.2658 5632.7055 11.5486 -89131.1855 1850.8187 0.0000 0.0000 0.0000 -75507.7717 0.0000 -75507.7717 -75507.7717 0.0000 -4494.0267 -4444.4222 329585.6008 -4494.0267 -4444.4222 LINE MINIMIZER REDUCING GRADIENT FROM 19837 TO 19.837 PRESSURE: 1283 -4555.34 -120.116 -102.393 -120.116 -4639.19 38.705 -102.393 38.705 -4236.19 GPRESSURE: 1283 -4518.15 -125.387 -109.383 -121.821 -4601.92 43.3953 -97.5875 39.2194 -4198.87 ENERGY: 1283 2529.7819 3594.3615 5631.8896 11.4704 -89137.0374 1853.0452 0.0000 0.0000 0.0000 -75516.4887 0.0000 -75516.4887 -75516.4887 0.0000 -4476.9056 -4439.6480 329585.6008 -4476.9056 -4439.6480 PRESSURE: 1284 -4546.95 -120.013 -99.7929 -120.013 -4627.01 37.3267 -99.7929 37.3267 -4218.51 GPRESSURE: 1284 -4518.68 -126.695 -107.546 -123.19 -4598.14 43.7742 -95.6385 36.6116 -4188.32 ENERGY: 1284 2528.6844 3595.7278 5631.1388 11.4568 -89142.9777 1855.8014 0.0000 0.0000 0.0000 -75520.1684 0.0000 -75520.1684 -75520.1684 0.0000 -4464.1576 -4435.0470 329585.6008 -4464.1576 -4435.0470 PRESSURE: 1285 -4544 -119.71 -93.9204 -119.71 -4615.95 34.0384 -93.9204 34.0384 -4196.2 GPRESSURE: 1285 -4520.77 -129.367 -103.445 -125.967 -4590.85 44.1232 -91.1894 31.06 -4168.2 ENERGY: 1285 2536.1209 3602.2634 5629.8310 11.6224 -89155.4137 1862.9874 0.0000 0.0000 0.0000 -75512.5885 0.0000 -75512.5885 -75512.5885 0.0000 -4452.0483 -4426.6074 329585.6008 -4452.0483 -4426.6074 LINE MINIMIZER BRACKET: DX 0.000564295 0.00112859 DU -3.67968 7.57986 DUDX -11008.1 -2140.61 15782.2 PRESSURE: 1286 -4545.62 -119.964 -99.1582 -119.964 -4624.75 36.9391 -99.1582 36.9391 -4214.88 GPRESSURE: 1286 -4518.87 -126.998 -107.108 -123.506 -4597.26 43.8214 -95.17 35.9355 -4185.81 ENERGY: 1286 2528.8996 3596.2484 5630.9671 11.4632 -89144.4430 1856.5493 0.0000 0.0000 0.0000 -75520.3153 0.0000 -75520.3153 -75520.3153 0.0000 -4461.7499 -4433.9802 329585.6008 -4461.7499 -4433.9802 LINE MINIMIZER BRACKET: DX 0.000136384 0.000992206 DU -0.146911 7.72678 DUDX -2140.61 11.0258 15782.2 LINE MINIMIZER REDUCING GRADIENT FROM 19343.7 TO 19.3437 PRESSURE: 1287 -4524.04 -120.011 -95.2867 -120.011 -4596.55 37.8293 -95.2867 37.8293 -4199.84 GPRESSURE: 1287 -4517.5 -126.961 -102.019 -122.984 -4587.31 43.8034 -91.5466 34.4346 -4187.09 ENERGY: 1287 2521.5227 3596.9367 5630.3719 11.2649 -89147.9277 1858.9713 0.0000 0.0000 0.0000 -75528.8602 0.0000 -75528.8602 -75528.8602 0.0000 -4440.1434 -4430.6334 329585.6008 -4440.1434 -4430.6334 PRESSURE: 1288 -4506.63 -120.044 -91.322 -120.044 -4572.56 38.732 -91.322 38.732 -4189.03 GPRESSURE: 1288 -4516.12 -126.997 -96.8679 -122.542 -4577.38 43.8075 -87.832 32.9833 -4188.67 ENERGY: 1288 2517.5055 3598.7372 5629.8339 11.1428 -89151.4240 1861.9061 0.0000 0.0000 0.0000 -75532.2985 0.0000 -75532.2985 -75532.2985 0.0000 -4422.7398 -4427.3886 329585.6008 -4422.7398 -4427.3886 PRESSURE: 1289 -4485.25 -119.907 -82.8998 -119.907 -4537.81 39.7587 -82.8998 39.7587 -4179.49 GPRESSURE: 1289 -4514.24 -127.157 -86.1458 -121.735 -4558.11 43.1085 -79.9579 29.4448 -4192.15 ENERGY: 1289 2519.5877 3605.6643 5628.9231 11.1310 -89158.7733 1869.3929 0.0000 0.0000 0.0000 -75524.0743 0.0000 -75524.0743 -75524.0743 0.0000 -4400.8522 -4421.5010 329585.6008 -4400.8522 -4421.5010 LINE MINIMIZER BRACKET: DX 0.000565887 0.00113177 DU -3.43835 8.22419 DUDX -10519 -1660.89 16224.7 PRESSURE: 1290 -4503.64 -120.054 -90.519 -120.054 -4568.38 38.8301 -90.519 38.8301 -4187.27 GPRESSURE: 1290 -4515.83 -127.019 -95.8279 -122.468 -4575.51 43.7314 -87.0801 32.6187 -4188.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2517.1058 3599.2306 5629.7329 11.1276 -89152.1249 1862.5562 0.0000 0.0000 0.0000 -75532.3718 0.0000 -75532.3718 -75532.3718 0.0000 -4419.7623 -4426.7507 329585.6008 -4419.7623 -4426.7507 LINE MINIMIZER BRACKET: DX 0.000113177 0.0010186 DU -0.0732681 8.29746 DUDX -1660.89 116.667 16224.7 PRESSURE: 1291 -4503.94 -120.049 -90.593 -120.049 -4568.78 38.8368 -90.593 38.8368 -4187.47 GPRESSURE: 1291 -4515.87 -127.012 -95.926 -122.472 -4575.69 43.7554 -87.1481 32.6703 -4188.92 ENERGY: 1291 2517.1397 3599.1792 5629.7429 11.1290 -89152.0637 1862.4903 0.0000 0.0000 0.0000 -75532.3826 0.0000 -75532.3826 -75532.3826 0.0000 -4420.0629 -4426.8247 329585.6008 -4420.0629 -4426.8247 LINE MINIMIZER BRACKET: DX 0.00010186 1.13177e-05 DU -0.0841049 0.0108368 DUDX -1660.89 -61.0884 116.667 PRESSURE: 1292 -4503.91 -120.049 -90.587 -120.049 -4568.74 38.8397 -90.587 38.8397 -4187.45 GPRESSURE: 1292 -4515.87 -127.013 -95.9175 -122.471 -4575.67 43.7564 -87.1428 32.6684 -4188.92 ENERGY: 1292 2517.1362 3599.1844 5629.7419 11.1288 -89152.0703 1862.4968 0.0000 0.0000 0.0000 -75532.3821 0.0000 -75532.3821 -75532.3821 0.0000 -4420.0334 -4426.8178 329585.6008 -4420.0334 -4426.8178 LINE MINIMIZER BRACKET: DX 0.00010186 1.13177e-06 DU -0.0841049 0.00052747 DUDX -1660.89 -61.0884 -43.3019 PRESSURE: 1293 -4503.94 -120.049 -90.593 -120.049 -4568.78 38.8368 -90.593 38.8368 -4187.47 GPRESSURE: 1293 -4515.87 -127.012 -95.926 -122.472 -4575.69 43.7554 -87.1481 32.6703 -4188.92 ENERGY: 1293 2517.1397 3599.1792 5629.7429 11.1290 -89152.0637 1862.4903 0.0000 0.0000 0.0000 -75532.3826 0.0000 -75532.3826 -75532.3826 0.0000 -4420.0629 -4426.8247 329585.6008 -4420.0629 -4426.8247 LINE MINIMIZER REDUCING GRADIENT FROM 20819.6 TO 20.8196 PRESSURE: 1294 -4506.1 -121.277 -93.3569 -121.277 -4572.62 37.7463 -93.3569 37.7463 -4190.92 GPRESSURE: 1294 -4516.01 -127.401 -100.319 -122.045 -4577.44 41.3717 -93.5988 30.5467 -4192.68 ENERGY: 1294 2516.9143 3601.0903 5629.2513 11.0410 -89164.9100 1865.7763 0.0000 0.0000 0.0000 -75540.8368 0.0000 -75540.8368 -75540.8368 0.0000 -4423.2119 -4428.7112 329585.6008 -4423.2119 -4428.7112 PRESSURE: 1295 -4512.9 -122.337 -95.9158 -122.337 -4581.33 36.6585 -95.9158 36.6585 -4198.92 GPRESSURE: 1295 -4516.31 -127.725 -104.554 -121.531 -4579.61 38.9993 -99.8846 28.4268 -4196.8 ENERGY: 1295 2520.5091 3604.1876 5628.8269 11.0414 -89177.8979 1869.6227 0.0000 0.0000 0.0000 -75543.7102 0.0000 -75543.7102 -75543.7102 0.0000 -4431.0528 -4430.9063 329585.6008 -4431.0528 -4430.9063 PRESSURE: 1296 -4540.46 -124.036 -100.291 -124.036 -4613.57 33.8885 -100.291 33.8885 -4227.92 GPRESSURE: 1296 -4517.46 -128.246 -112.458 -120.381 -4585.38 33.6814 -111.861 23.6475 -4205.37 ENERGY: 1296 2539.1804 3613.9424 5628.1757 11.3062 -89204.2346 1879.0902 0.0000 0.0000 0.0000 -75532.5398 0.0000 -75532.5398 -75532.5398 0.0000 -4460.6527 -4436.0711 329585.6008 -4460.6527 -4436.0711 LINE MINIMIZER BRACKET: DX 0.000541364 0.00108273 DU -2.87339 11.1705 DUDX -10492.8 -128.556 20791.1 PRESSURE: 1297 -4514.78 -122.531 -96.422 -122.531 -4583.72 36.4222 -96.422 36.4222 -4201 GPRESSURE: 1297 -4516.36 -127.785 -105.4 -121.423 -4580.15 38.5066 -101.139 27.9849 -4197.59 ENERGY: 1297 2521.6867 3604.9495 5628.7499 11.0520 -89180.4988 1870.4612 0.0000 0.0000 0.0000 -75543.5995 0.0000 -75543.5995 -75543.5995 0.0000 -4433.1661 -4431.3664 329585.6008 -4433.1661 -4431.3664 LINE MINIMIZER BRACKET: DX 0.000541364 0.000108273 DU -2.87339 0.110761 DUDX -10492.8 -128.556 1950.59 PRESSURE: 1298 -4513.08 -122.37 -95.9504 -122.37 -4581.56 36.6273 -95.9504 36.6273 -4199.11 GPRESSURE: 1298 -4516.31 -127.745 -104.623 -121.533 -4579.66 38.9424 -99.9937 28.3748 -4196.87 ENERGY: 1298 2520.6200 3604.2617 5628.8190 11.0423 -89178.1552 1869.7055 0.0000 0.0000 0.0000 -75543.7067 0.0000 -75543.7067 -75543.7067 0.0000 -4431.2528 -4430.9488 329585.6008 -4431.2528 -4430.9488 LINE MINIMIZER BRACKET: DX 0.000541364 1.08273e-05 DU -2.87339 0.00350494 DUDX -10492.8 -128.556 79.1293 PRESSURE: 1299 -4512.93 -122.347 -95.9152 -122.347 -4581.37 36.6614 -95.9152 36.6614 -4198.94 GPRESSURE: 1299 -4516.31 -127.733 -104.559 -121.536 -4579.62 38.9985 -99.8949 28.427 -4196.8 ENERGY: 1299 2520.5248 3604.1981 5628.8257 11.0415 -89177.9326 1869.6344 0.0000 0.0000 0.0000 -75543.7080 0.0000 -75543.7080 -75543.7080 0.0000 -4431.0789 -4430.9098 329585.6008 -4431.0789 -4430.9098 LINE MINIMIZER BRACKET: DX 0.000541364 1.53881e-06 DU -2.87339 0.0022329 DUDX -10492.8 -128.556 -99.0096 PRESSURE: 1300 -4512.9 -122.337 -95.9158 -122.337 -4581.33 36.6585 -95.9158 36.6585 -4198.92 GPRESSURE: 1300 -4516.31 -127.725 -104.554 -121.531 -4579.61 38.9993 -99.8846 28.4268 -4196.8 TIMING: 1300 CPU: 511.04, 0.394467/step Wall: 511.04, 0.394467/step, 0.29585 hours remaining, 2553.117188 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 2520.5091 3604.1876 5628.8269 11.0414 -89177.8979 1869.6227 0.0000 0.0000 0.0000 -75543.7102 0.0000 -75543.7102 -75543.7102 0.0000 -4431.0528 -4430.9063 329585.6008 -4431.0528 -4430.9063 LINE MINIMIZER REDUCING GRADIENT FROM 19332 TO 19.332 PRESSURE: 1301 -4524.59 -123.922 -93.0796 -123.922 -4596.98 32.0769 -93.0796 32.0769 -4203.25 GPRESSURE: 1301 -4516.58 -128.385 -103.335 -122.902 -4585.19 36.4303 -98.9811 26.6492 -4195.14 ENERGY: 1301 2523.7302 3606.4678 5628.1276 11.1093 -89193.0796 1871.6878 0.0000 0.0000 0.0000 -75551.9569 0.0000 -75551.9569 -75551.9569 0.0000 -4441.6042 -4432.3023 329585.6008 -4441.6042 -4432.3023 PRESSURE: 1302 -4540.59 -125.534 -90.0468 -125.534 -4617 27.6028 -90.0468 27.6028 -4211.83 GPRESSURE: 1302 -4516.97 -129.109 -101.994 -124.352 -4590.99 33.9538 -97.934 24.9771 -4193.73 ENERGY: 1302 2530.4014 3609.8690 5627.4829 11.2265 -89208.3947 1874.2965 0.0000 0.0000 0.0000 -75555.1183 0.0000 -75555.1183 -75555.1183 0.0000 -4456.4738 -4433.8990 329585.6008 -4456.4738 -4433.8990 PRESSURE: 1303 -4585.51 -128.949 -83.594 -128.949 -4669.92 18.9299 -83.594 18.9299 -4241.51 GPRESSURE: 1303 -4518.03 -130.897 -99.0819 -127.579 -4602.93 29.2287 -95.5848 21.8812 -4191.43 ENERGY: 1303 2554.1196 3620.0345 5626.3585 11.6080 -89239.3274 1881.2280 0.0000 0.0000 0.0000 -75545.9787 0.0000 -75545.9787 -75545.9787 0.0000 -4498.9799 -4437.4651 329585.6008 -4498.9799 -4437.4651 LINE MINIMIZER BRACKET: DX 0.000558057 0.00111611 DU -3.16146 9.13964 DUDX -10220.4 -1070.49 17403.9 PRESSURE: 1304 -4544.28 -125.904 -89.4508 -125.904 -4621.47 26.7273 -89.4508 26.7273 -4214.01 GPRESSURE: 1304 -4517.03 -129.309 -101.744 -124.698 -4592.12 33.4695 -97.7403 24.6592 -4193.43 ENERGY: 1304 2532.1500 3610.6838 5627.3605 11.2558 -89211.4361 1874.8852 0.0000 0.0000 0.0000 -75555.1007 0.0000 -75555.1007 -75555.1007 0.0000 -4459.9202 -4434.1951 329585.6008 -4459.9202 -4434.1951 LINE MINIMIZER BRACKET: DX 0.000558057 0.000111611 DU -3.16146 0.0176122 DUDX -10220.4 -1070.49 764.928 PRESSURE: 1305 -4542.22 -125.714 -89.784 -125.714 -4618.94 27.2488 -89.784 27.2488 -4212.76 GPRESSURE: 1305 -4517.05 -129.215 -101.881 -124.522 -4591.49 33.7725 -97.8446 24.8653 -4193.6 ENERGY: 1305 2531.1464 3610.2185 5627.4293 11.2390 -89209.7371 1874.5503 0.0000 0.0000 0.0000 -75555.1535 0.0000 -75555.1535 -75555.1535 0.0000 -4457.9753 -4434.0477 329585.6008 -4457.9753 -4434.0477 LINE MINIMIZER BRACKET: DX 4.86363e-05 6.29751e-05 DU -0.0351844 0.0527965 DUDX -1070.49 -271.34 764.928 PRESSURE: 1306 -4542.48 -125.737 -89.7485 -125.737 -4619.25 27.1797 -89.7485 27.1797 -4212.9 GPRESSURE: 1306 -4517.05 -129.226 -101.869 -124.543 -4591.57 33.7302 -97.8378 24.8354 -4193.57 ENERGY: 1306 2531.2667 3610.2747 5627.4209 11.2410 -89209.9429 1874.5908 0.0000 0.0000 0.0000 -75555.1488 0.0000 -75555.1488 -75555.1488 0.0000 -4458.2080 -4434.0635 329585.6008 -4458.2080 -4434.0635 LINE MINIMIZER BRACKET: DX 4.86363e-05 7.69915e-06 DU -0.0351844 0.00474179 DUDX -1070.49 -271.34 -144.765 PRESSURE: 1307 -4542.22 -125.714 -89.784 -125.714 -4618.94 27.2488 -89.784 27.2488 -4212.76 GPRESSURE: 1307 -4517.05 -129.215 -101.881 -124.522 -4591.49 33.7725 -97.8446 24.8653 -4193.6 ENERGY: 1307 2531.1464 3610.2185 5627.4293 11.2390 -89209.7371 1874.5503 0.0000 0.0000 0.0000 -75555.1535 0.0000 -75555.1535 -75555.1535 0.0000 -4457.9753 -4434.0477 329585.6008 -4457.9753 -4434.0477 LINE MINIMIZER REDUCING GRADIENT FROM 20987.4 TO 20.9874 PRESSURE: 1308 -4538.41 -129.87 -90.877 -129.87 -4602.16 28.5285 -90.877 28.5285 -4210.3 GPRESSURE: 1308 -4516.19 -133.255 -100.787 -129.68 -4579.8 36.908 -97.0719 28.6642 -4195.49 ENERGY: 1308 2527.2178 3610.0003 5626.5362 11.2923 -89214.5630 1876.2073 0.0000 0.0000 0.0000 -75563.3091 0.0000 -75563.3091 -75563.3091 0.0000 -4450.2904 -4430.4929 329585.6008 -4450.2904 -4430.4929 PRESSURE: 1309 -4539.55 -133.952 -92.0163 -133.952 -4590.48 29.7475 -92.0163 29.7475 -4212.52 GPRESSURE: 1309 -4515.76 -137.285 -99.7453 -134.811 -4568.76 39.9959 -96.3359 32.419 -4197.76 ENERGY: 1309 2527.2558 3611.0037 5625.7158 11.4239 -89219.7131 1878.4625 0.0000 0.0000 0.0000 -75565.8514 0.0000 -75565.8514 -75565.8514 0.0000 -4447.5190 -4427.4302 329585.6008 -4447.5190 -4427.4302 PRESSURE: 1310 -4555.83 -142.206 -93.9363 -142.206 -4580.98 32.0228 -93.9363 32.0228 -4230.56 GPRESSURE: 1310 -4515.28 -145.641 -97.3184 -145.318 -4547.16 46.0558 -94.4985 39.8449 -4203.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2539.2560 3616.6792 5624.3041 11.9302 -89230.2642 1884.8553 0.0000 0.0000 0.0000 -75553.2394 0.0000 -75553.2394 -75553.2394 0.0000 -4455.7914 -4421.8253 329585.6008 -4455.7914 -4421.8253 LINE MINIMIZER BRACKET: DX 0.000532266 0.00106453 DU -2.54234 12.612 DUDX -10110.2 817.955 22899.7 PRESSURE: 1311 -4539.23 -133.526 -91.9108 -133.526 -4591.42 29.618 -91.9108 29.618 -4212.13 GPRESSURE: 1311 -4515.8 -136.861 -99.8572 -134.278 -4569.83 39.6773 -96.4174 32.0381 -4197.56 ENERGY: 1311 2527.0734 3610.8483 5625.7945 11.4072 -89219.1962 1878.2095 0.0000 0.0000 0.0000 -75565.8633 0.0000 -75565.8633 -75565.8633 0.0000 -4447.5904 -4427.7299 329585.6008 -4447.5904 -4427.7299 LINE MINIMIZER BRACKET: DX 0.00047904 5.32266e-05 DU -2.55426 0.0119249 DUDX -10110.2 -277.108 817.955 PRESSURE: 1312 -4539.32 -133.644 -91.9468 -133.644 -4591.13 29.6458 -91.9468 29.6458 -4212.22 GPRESSURE: 1312 -4515.8 -136.978 -99.8325 -134.424 -4569.51 39.7574 -96.4024 32.1358 -4197.61 ENERGY: 1312 2527.1199 3610.8901 5625.7726 11.4117 -89219.3322 1878.2788 0.0000 0.0000 0.0000 -75565.8591 0.0000 -75565.8591 -75565.8591 0.0000 -4447.5580 -4427.6386 329585.6008 -4447.5580 -4427.6386 LINE MINIMIZER BRACKET: DX 0.00047904 1.47158e-05 DU -2.55426 0.00426604 DUDX -10110.2 -277.108 25.6713 PRESSURE: 1313 -4539.25 -133.557 -91.9265 -133.557 -4591.34 29.6277 -91.9265 29.6277 -4212.15 GPRESSURE: 1313 -4515.8 -136.891 -99.8578 -134.316 -4569.74 39.6999 -96.4213 32.0651 -4197.57 ENERGY: 1313 2527.0845 3610.8584 5625.7891 11.4083 -89219.2266 1878.2264 0.0000 0.0000 0.0000 -75565.8598 0.0000 -75565.8598 -75565.8598 0.0000 -4447.5788 -4427.7040 329585.6008 -4447.5788 -4427.7040 LINE MINIMIZER BRACKET: DX 0.00047904 3.59596e-06 DU -2.55426 0.00352514 DUDX -10110.2 -277.108 -203.144 PRESSURE: 1314 -4539.23 -133.526 -91.9108 -133.526 -4591.42 29.618 -91.9108 29.618 -4212.13 GPRESSURE: 1314 -4515.8 -136.861 -99.8572 -134.278 -4569.83 39.6773 -96.4174 32.0381 -4197.56 ENERGY: 1314 2527.0734 3610.8483 5625.7945 11.4072 -89219.1962 1878.2095 0.0000 0.0000 0.0000 -75565.8633 0.0000 -75565.8633 -75565.8633 0.0000 -4447.5904 -4427.7299 329585.6008 -4447.5904 -4427.7299 LINE MINIMIZER REDUCING GRADIENT FROM 20297.1 TO 20.2971 PRESSURE: 1315 -4517.37 -133.089 -96.0779 -133.089 -4583.7 28.069 -96.0779 28.069 -4181.3 GPRESSURE: 1315 -4508.16 -137.043 -99.7816 -134.463 -4575.82 37.2843 -96.782 30.8133 -4181.12 ENERGY: 1315 2519.8641 3607.6578 5625.0110 11.3693 -89217.9623 1879.9829 0.0000 0.0000 0.0000 -75574.0772 0.0000 -75574.0772 -75574.0772 0.0000 -4427.4554 -4421.6984 329585.6008 -4427.4554 -4421.6984 PRESSURE: 1316 -4500.09 -132.746 -100.132 -132.746 -4580.71 26.4261 -100.132 26.4261 -4155.1 GPRESSURE: 1316 -4500.57 -137.39 -99.5542 -134.799 -4582.13 34.7874 -96.9833 29.48 -4165.06 ENERGY: 1316 2516.2621 3605.5566 5624.3029 11.4097 -89216.9320 1882.3479 0.0000 0.0000 0.0000 -75577.0528 0.0000 -75577.0528 -75577.0528 0.0000 -4411.9667 -4415.9206 329585.6008 -4411.9667 -4415.9206 PRESSURE: 1317 -4479.29 -132.075 -107.982 -132.075 -4588.42 22.6468 -107.982 22.6468 -4115.54 GPRESSURE: 1317 -4485.5 -138.252 -98.7263 -135.646 -4595.28 29.2719 -96.9976 26.2419 -4133.07 ENERGY: 1317 2519.8988 3604.6298 5623.1173 11.7285 -89215.0992 1888.9307 0.0000 0.0000 0.0000 -75566.7941 0.0000 -75566.7941 -75566.7941 0.0000 -4394.4155 -4404.6152 329585.6008 -4394.4155 -4404.6152 LINE MINIMIZER BRACKET: DX 0.000536964 0.00107393 DU -2.97559 10.2587 DUDX -10412.2 -486.542 19551.7 PRESSURE: 1318 -4497.14 -132.723 -100.949 -132.723 -4580.68 26.1004 -100.949 26.1004 -4150.3 GPRESSURE: 1318 -4499.01 -137.509 -99.5129 -134.918 -4583.44 34.2891 -97.0239 29.2116 -4161.78 ENERGY: 1318 2515.9748 3605.2672 5624.1704 11.4273 -89216.7080 1882.8935 0.0000 0.0000 0.0000 -75576.9749 0.0000 -75576.9749 -75576.9749 0.0000 -4409.3757 -4414.7449 329585.6008 -4409.3757 -4414.7449 LINE MINIMIZER BRACKET: DX 0.000536964 0.000107393 DU -2.97559 0.0779243 DUDX -10412.2 -486.542 1504.59 PRESSURE: 1319 -4499.51 -132.741 -100.291 -132.741 -4580.68 26.3631 -100.291 26.3631 -4154.15 GPRESSURE: 1319 -4500.28 -137.414 -99.5422 -134.822 -4582.39 34.6892 -96.9866 29.4282 -4164.43 ENERGY: 1319 2516.1929 3605.4950 5624.2761 11.4130 -89216.8991 1882.4554 0.0000 0.0000 0.0000 -75577.0668 0.0000 -75577.0668 -75577.0668 0.0000 -4411.4468 -4415.6989 329585.6008 -4411.4468 -4415.6989 LINE MINIMIZER BRACKET: DX 2.15532e-05 8.58397e-05 DU -0.01395 0.0918743 DUDX -486.542 -87.0032 1504.59 PRESSURE: 1320 -4499.26 -132.751 -100.359 -132.751 -4580.67 26.3316 -100.359 26.3316 -4153.77 GPRESSURE: 1320 -4500.15 -137.436 -99.5419 -134.844 -4582.48 34.6441 -96.9923 29.4005 -4164.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2516.1669 3605.4710 5624.2654 11.4143 -89216.8774 1882.4985 0.0000 0.0000 0.0000 -75577.0613 0.0000 -75577.0613 -75577.0613 0.0000 -4411.2315 -4415.6007 329585.6008 -4411.2315 -4415.6007 LINE MINIMIZER BRACKET: DX 2.15532e-05 8.58397e-06 DU -0.01395 0.00548783 DUDX -486.542 -87.0032 72.1552 PRESSURE: 1321 -4499.49 -132.745 -100.298 -132.745 -4580.69 26.3604 -100.298 26.3604 -4154.12 GPRESSURE: 1321 -4500.28 -137.419 -99.5418 -134.827 -4582.41 34.685 -96.9865 29.426 -4164.4 ENERGY: 1321 2516.1902 3605.4926 5624.2750 11.4131 -89216.9029 1882.4597 0.0000 0.0000 0.0000 -75577.0722 0.0000 -75577.0722 -75577.0722 0.0000 -4411.4322 -4415.6960 329585.6008 -4411.4322 -4415.6960 LINE MINIMIZER BRACKET: DX 8.58397e-07 7.72557e-06 DU -0.00549066 0.0109785 DUDX -87.0032 -71.0759 72.1552 PRESSURE: 1322 -4499.48 -132.747 -100.302 -132.747 -4580.69 26.3583 -100.302 26.3583 -4154.08 GPRESSURE: 1322 -4500.27 -137.422 -99.5399 -134.83 -4582.42 34.6817 -96.9849 29.4243 -4164.38 ENERGY: 1322 2516.1879 3605.4904 5624.2740 11.4132 -89216.9034 1882.4636 0.0000 0.0000 0.0000 -75577.0743 0.0000 -75577.0743 -75577.0743 0.0000 -4411.4156 -4415.6899 329585.6008 -4411.4156 -4415.6899 LINE MINIMIZER BRACKET: DX 7.72557e-07 6.95301e-06 DU -0.00203279 0.0130113 DUDX -71.0759 -56.7406 72.1552 PRESSURE: 1323 -4499.46 -132.747 -100.306 -132.747 -4580.69 26.357 -100.306 26.357 -4154.05 GPRESSURE: 1323 -4500.27 -137.423 -99.5387 -134.831 -4582.43 34.6793 -96.9845 29.4232 -4164.36 ENERGY: 1323 2516.1857 3605.4885 5624.2732 11.4133 -89216.9044 1882.4671 0.0000 0.0000 0.0000 -75577.0766 0.0000 -75577.0766 -75577.0766 0.0000 -4411.4014 -4415.6852 329585.6008 -4411.4014 -4415.6852 LINE MINIMIZER BRACKET: DX 6.95301e-07 6.25771e-06 DU -0.0023375 0.0153488 DUDX -56.7406 -43.8925 72.1552 PRESSURE: 1324 -4499.44 -132.746 -100.311 -132.746 -4580.69 26.355 -100.311 26.355 -4154.02 GPRESSURE: 1324 -4500.26 -137.423 -99.5383 -134.831 -4582.44 34.6764 -96.9847 29.4216 -4164.34 ENERGY: 1324 2516.1838 3605.4867 5624.2724 11.4134 -89216.9032 1882.4702 0.0000 0.0000 0.0000 -75577.0766 0.0000 -75577.0766 -75577.0766 0.0000 -4411.3862 -4415.6785 329585.6008 -4411.3862 -4415.6785 LINE MINIMIZER BRACKET: DX 6.95301e-07 6.25771e-07 DU -0.0023375 8.1217e-06 DUDX -56.7406 -43.8925 -32.2931 PRESSURE: 1325 -4499.46 -132.747 -100.306 -132.747 -4580.69 26.357 -100.306 26.357 -4154.05 GPRESSURE: 1325 -4500.27 -137.423 -99.5387 -134.831 -4582.43 34.6793 -96.9845 29.4232 -4164.36 ENERGY: 1325 2516.1857 3605.4885 5624.2732 11.4133 -89216.9044 1882.4671 0.0000 0.0000 0.0000 -75577.0766 0.0000 -75577.0766 -75577.0766 0.0000 -4411.4014 -4415.6852 329585.6008 -4411.4014 -4415.6852 LINE MINIMIZER REDUCING GRADIENT FROM 17298 TO 17.298 PRESSURE: 1326 -4502.81 -135.395 -102.101 -135.395 -4577.22 27.6382 -102.101 27.6382 -4157 GPRESSURE: 1326 -4502.07 -139.459 -100.244 -135.751 -4575.27 34.9671 -97.3104 29.7264 -4164.91 ENERGY: 1326 2517.7099 3603.1242 5623.6545 11.1939 -89224.6754 1884.3339 0.0000 0.0000 0.0000 -75584.6592 0.0000 -75584.6592 -75584.6592 0.0000 -4412.3411 -4414.0833 329585.6008 -4412.3411 -4414.0833 PRESSURE: 1327 -4510.3 -137.904 -103.824 -137.904 -4577.72 29.0352 -103.824 29.0352 -4163.91 GPRESSURE: 1327 -4504.11 -141.361 -100.852 -136.533 -4568.17 35.3604 -97.5206 30.1115 -4165.76 ENERGY: 1327 2522.2507 3601.7626 5623.1051 11.0658 -89232.5947 1886.6971 0.0000 0.0000 0.0000 -75587.7134 0.0000 -75587.7134 -75587.7134 0.0000 -4417.3097 -4412.6823 329585.6008 -4417.3097 -4412.6823 PRESSURE: 1328 -4537.59 -143.172 -107.054 -143.172 -4590.93 31.6377 -107.054 31.6377 -4188.96 GPRESSURE: 1328 -4508.75 -145.405 -101.723 -138.351 -4554.47 35.9189 -97.5624 30.5826 -4167.63 ENERGY: 1328 2540.4127 3602.0508 5622.2117 11.0834 -89248.7682 1892.9706 0.0000 0.0000 0.0000 -75580.0390 0.0000 -75580.0390 -75580.0390 0.0000 -4439.1563 -4410.2862 329585.6008 -4439.1563 -4410.2862 LINE MINIMIZER BRACKET: DX 0.000572413 0.00114483 DU -3.0542 7.6744 DUDX -9330.46 -1333.97 14802 PRESSURE: 1329 -4512.21 -138.405 -104.156 -138.405 -4578.24 29.2978 -104.156 29.2978 -4165.69 GPRESSURE: 1329 -4504.47 -141.739 -100.955 -136.69 -4566.71 35.4228 -97.547 30.1685 -4165.88 ENERGY: 1329 2523.5213 3601.6107 5623.0035 11.0511 -89234.1345 1887.2306 0.0000 0.0000 0.0000 -75587.7173 0.0000 -75587.7173 -75587.7173 0.0000 -4418.7132 -4412.3526 329585.6008 -4418.7132 -4412.3526 LINE MINIMIZER BRACKET: DX 0.000114483 0.00103034 DU -0.00394622 7.67835 DUDX -1333.97 269.949 14802 PRESSURE: 1330 -4511.37 -138.179 -104.025 -138.179 -4577.98 29.1836 -104.025 29.1836 -4164.91 GPRESSURE: 1330 -4504.34 -141.567 -100.925 -136.617 -4567.34 35.3983 -97.5514 30.1458 -4165.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2522.9430 3601.6731 5623.0482 11.0571 -89233.4634 1886.9915 0.0000 0.0000 0.0000 -75587.7505 0.0000 -75587.7505 -75587.7505 0.0000 -4418.0857 -4412.5126 329585.6008 -4418.0857 -4412.5126 LINE MINIMIZER BRACKET: DX 6.37228e-05 5.07597e-05 DU -0.0370959 0.0331496 DUDX -1333.97 -441.216 269.949 PRESSURE: 1331 -4511.55 -138.227 -104.046 -138.227 -4578.04 29.2234 -104.046 29.2234 -4165.07 GPRESSURE: 1331 -4504.38 -141.605 -100.924 -136.634 -4567.23 35.4214 -97.5447 30.1674 -4165.87 ENERGY: 1331 2523.0577 3601.6599 5623.0391 11.0559 -89233.6074 1887.0394 0.0000 0.0000 0.0000 -75587.7554 0.0000 -75587.7554 -75587.7554 0.0000 -4418.2199 -4412.4910 329585.6008 -4418.2199 -4412.4910 LINE MINIMIZER BRACKET: DX 1.02332e-05 4.05266e-05 DU -0.00496106 0.0381107 DUDX -441.216 -297.782 269.949 PRESSURE: 1332 -4511.61 -138.265 -104.053 -138.265 -4578.06 29.2208 -104.053 29.2208 -4165.12 GPRESSURE: 1332 -4504.37 -141.638 -100.921 -136.658 -4567.16 35.4098 -97.5385 30.1565 -4165.84 ENERGY: 1332 2523.1126 3601.6537 5623.0348 11.0553 -89233.6576 1887.0623 0.0000 0.0000 0.0000 -75587.7389 0.0000 -75587.7389 -75587.7389 0.0000 -4418.2627 -4412.4588 329585.6008 -4418.2627 -4412.4588 LINE MINIMIZER BRACKET: DX 1.02332e-05 4.87335e-06 DU -0.00496106 0.0165069 DUDX -441.216 -297.782 -229.511 PRESSURE: 1333 -4511.55 -138.227 -104.046 -138.227 -4578.04 29.2234 -104.046 29.2234 -4165.07 GPRESSURE: 1333 -4504.38 -141.605 -100.924 -136.634 -4567.23 35.4214 -97.5447 30.1674 -4165.87 ENERGY: 1333 2523.0577 3601.6599 5623.0391 11.0559 -89233.6074 1887.0394 0.0000 0.0000 0.0000 -75587.7554 0.0000 -75587.7554 -75587.7554 0.0000 -4418.2199 -4412.4910 329585.6008 -4418.2199 -4412.4910 LINE MINIMIZER REDUCING GRADIENT FROM 18189.9 TO 18.1899 PRESSURE: 1334 -4515.87 -137.482 -99.3252 -137.482 -4592.8 29.6486 -99.3252 29.6486 -4185.54 GPRESSURE: 1334 -4498.27 -140.513 -97.1812 -135.35 -4570.4 36.3442 -93.5246 30.8683 -4171.71 ENERGY: 1334 2527.1870 3600.4758 5622.5371 10.8651 -89245.6218 1889.2952 0.0000 0.0000 0.0000 -75595.2616 0.0000 -75595.2616 -75595.2616 0.0000 -4431.4027 -4413.4640 329585.6008 -4431.4027 -4413.4640 PRESSURE: 1335 -4524.48 -136.709 -94.5151 -136.709 -4611.78 30.0667 -94.5151 30.0667 -4210.26 GPRESSURE: 1335 -4492.43 -139.432 -93.3187 -134.074 -4573.82 37.1851 -89.3653 31.4824 -4178 ENERGY: 1335 2534.8296 3600.4010 5622.0953 10.7772 -89257.7736 1892.0593 0.0000 0.0000 0.0000 -75597.6111 0.0000 -75597.6111 -75597.6111 0.0000 -4448.8401 -4414.7493 329585.6008 -4448.8401 -4414.7493 PRESSURE: 1336 -4554.69 -135.043 -84.9854 -135.043 -4662.36 31.2296 -84.9854 31.2296 -4272.08 GPRESSURE: 1336 -4481.62 -137.234 -85.546 -131.522 -4581.28 38.9499 -80.9985 32.771 -4191.51 ENERGY: 1336 2560.7114 3603.5800 5621.3911 10.9070 -89282.4409 1899.1716 0.0000 0.0000 0.0000 -75586.6797 0.0000 -75586.6797 -75586.6797 0.0000 -4496.3739 -4418.1362 329585.6008 -4496.3739 -4418.1362 LINE MINIMIZER BRACKET: DX 0.000555499 0.001111 DU -2.34954 10.9314 DUDX -8862.48 505.384 19421 PRESSURE: 1337 -4523.43 -136.781 -94.9988 -136.781 -4609.71 30.0455 -94.9988 30.0455 -4207.61 GPRESSURE: 1337 -4493 -139.532 -93.7089 -134.195 -4573.49 37.1279 -89.7857 31.4454 -4177.37 ENERGY: 1337 2533.9070 3600.3586 5622.1368 10.7814 -89256.5646 1891.7596 0.0000 0.0000 0.0000 -75597.6213 0.0000 -75597.6213 -75597.6213 0.0000 -4446.9198 -4414.6206 329585.6008 -4446.9198 -4414.6206 LINE MINIMIZER BRACKET: DX 0.000499949 5.55499e-05 DU -2.3597 0.0101639 DUDX -8862.48 -433.603 505.384 PRESSURE: 1338 -4523.81 -136.754 -94.8217 -136.754 -4610.44 30.0521 -94.8217 30.0521 -4208.58 GPRESSURE: 1338 -4492.82 -139.494 -93.5645 -134.15 -4573.6 37.1481 -89.6317 31.4577 -4177.64 ENERGY: 1338 2534.2274 3600.3722 5622.1222 10.7798 -89257.0072 1891.8644 0.0000 0.0000 0.0000 -75597.6413 0.0000 -75597.6413 -75597.6413 0.0000 -4447.6108 -4414.6864 329585.6008 -4447.6108 -4414.6864 LINE MINIMIZER BRACKET: DX 1.95327e-05 3.60172e-05 DU -0.0199744 0.0301383 DUDX -433.603 -103.489 505.384 PRESSURE: 1339 -4523.88 -136.75 -94.7905 -136.75 -4610.55 30.0541 -94.7905 30.0541 -4208.74 GPRESSURE: 1339 -4492.78 -139.489 -93.5394 -134.142 -4573.61 37.1528 -89.6041 31.4606 -4177.67 ENERGY: 1339 2534.2869 3600.3749 5622.1195 10.7795 -89257.0771 1891.8838 0.0000 0.0000 0.0000 -75597.6325 0.0000 -75597.6325 -75597.6325 0.0000 -4447.7250 -4414.6850 329585.6008 -4447.7250 -4414.6850 LINE MINIMIZER BRACKET: DX 1.95327e-05 3.60172e-06 DU -0.0199744 0.00880472 DUDX -433.603 -103.489 -42.5241 PRESSURE: 1340 -4523.81 -136.754 -94.8217 -136.754 -4610.44 30.0521 -94.8217 30.0521 -4208.58 GPRESSURE: 1340 -4492.82 -139.494 -93.5645 -134.15 -4573.6 37.1481 -89.6317 31.4577 -4177.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2534.2274 3600.3722 5622.1222 10.7798 -89257.0072 1891.8644 0.0000 0.0000 0.0000 -75597.6413 0.0000 -75597.6413 -75597.6413 0.0000 -4447.6108 -4414.6864 329585.6008 -4447.6108 -4414.6864 LINE MINIMIZER REDUCING GRADIENT FROM 19678.5 TO 19.6785 PRESSURE: 1341 -4516.17 -140.03 -94.741 -140.03 -4604.41 28.2955 -94.741 28.2955 -4199.24 GPRESSURE: 1341 -4487.64 -142.677 -93.2073 -138.561 -4571.45 35.6139 -89.435 30.2202 -4169.44 ENERGY: 1341 2533.2230 3597.8157 5621.5308 10.6597 -89262.8791 1893.9686 0.0000 0.0000 0.0000 -75605.6813 0.0000 -75605.6813 -75605.6813 0.0000 -4439.9403 -4409.5079 329585.6008 -4439.9403 -4409.5079 PRESSURE: 1342 -4513.07 -143.146 -94.7052 -143.146 -4602.76 26.6351 -94.7052 26.6351 -4194.57 GPRESSURE: 1342 -4482.55 -145.769 -92.7895 -142.892 -4569.26 34.1361 -89.1973 29.0358 -4161.65 ENERGY: 1342 2535.3561 3596.3394 5620.9934 10.6312 -89268.8460 1896.6187 0.0000 0.0000 0.0000 -75608.9073 0.0000 -75608.9073 -75608.9073 0.0000 -4436.7985 -4404.4862 329585.6008 -4436.7985 -4404.4862 PRESSURE: 1343 -4520.29 -149.304 -94.8768 -149.304 -4612.73 23.2738 -94.8768 23.2738 -4198.86 GPRESSURE: 1343 -4472.35 -152.066 -91.8639 -151.711 -4564.97 31.0272 -88.7019 26.5019 -4146.88 ENERGY: 1343 2549.0668 3596.6192 5620.0873 10.8504 -89280.9915 1903.6234 0.0000 0.0000 0.0000 -75600.7444 0.0000 -75600.7444 -75600.7444 0.0000 -4443.9554 -4394.7310 329585.6008 -4443.9554 -4394.7310 LINE MINIMIZER BRACKET: DX 0.000526943 0.00105389 DU -3.22598 8.1629 DUDX -10584.1 -1460.02 16968 PRESSURE: 1344 -4512.93 -143.772 -94.702 -143.772 -4602.93 26.2885 -94.702 26.2885 -4194.17 GPRESSURE: 1344 -4481.47 -146.398 -92.6968 -143.773 -4568.8 33.825 -89.1437 28.7779 -4160.11 ENERGY: 1344 2536.1596 3596.1735 5620.8925 10.6365 -89270.0186 1897.2156 0.0000 0.0000 0.0000 -75608.9409 0.0000 -75608.9409 -75608.9409 0.0000 -4436.6749 -4403.4609 329585.6008 -4436.6749 -4403.4609 LINE MINIMIZER BRACKET: DX 0.000105389 0.000948497 DU -0.0336341 8.19654 DUDX -1460.02 369.766 16968 PRESSURE: 1345 -4512.94 -143.591 -94.7132 -143.591 -4602.86 26.3744 -94.7132 26.3744 -4194.26 GPRESSURE: 1345 -4481.75 -146.215 -92.7327 -143.524 -4568.92 33.8998 -89.1681 28.841 -4160.52 ENERGY: 1345 2535.9317 3596.2138 5620.9193 10.6347 -89269.7002 1897.0532 0.0000 0.0000 0.0000 -75608.9475 0.0000 -75608.9475 -75608.9475 0.0000 -4436.6864 -4403.7320 329585.6008 -4436.6864 -4403.7320 LINE MINIMIZER BRACKET: DX 7.71054e-05 2.82831e-05 DU -0.0402582 0.00662404 DUDX -1460.02 -121.262 369.766 PRESSURE: 1346 -4512.94 -143.619 -94.7127 -143.619 -4602.89 26.3629 -94.7127 26.3629 -4194.24 GPRESSURE: 1346 -4481.71 -146.244 -92.7288 -143.563 -4568.91 33.8897 -89.1661 28.8333 -4160.45 ENERGY: 1346 2535.9699 3596.2067 5620.9148 10.6350 -89269.7604 1897.0808 0.0000 0.0000 0.0000 -75608.9533 0.0000 -75608.9533 -75608.9533 0.0000 -4436.6905 -4403.6926 329585.6008 -4436.6905 -4403.6926 LINE MINIMIZER BRACKET: DX 4.82418e-06 2.34589e-05 DU -0.00579666 0.0124207 DUDX -121.262 -37.6435 369.766 PRESSURE: 1347 -4512.94 -143.628 -94.7085 -143.628 -4602.89 26.3551 -94.7085 26.3551 -4194.24 GPRESSURE: 1347 -4481.69 -146.253 -92.7227 -143.577 -4568.9 33.8832 -89.1602 28.8279 -4160.42 ENERGY: 1347 2535.9886 3596.2033 5620.9125 10.6351 -89269.7871 1897.0942 0.0000 0.0000 0.0000 -75608.9534 0.0000 -75608.9534 -75608.9534 0.0000 -4436.6896 -4403.6706 329585.6008 -4436.6896 -4403.6706 LINE MINIMIZER BRACKET: DX 2.34589e-06 2.1113e-05 DU -0.000107369 0.0125281 DUDX -37.6435 3.03903 369.766 LINE MINIMIZER REDUCING GRADIENT FROM 17234.7 TO 17.2347 PRESSURE: 1348 -4489.39 -142.204 -95.8904 -142.204 -4584.91 29.7547 -95.8904 29.7547 -4181.57 GPRESSURE: 1348 -4476.38 -144.252 -93.55 -142.013 -4569.22 35.5524 -90.0225 29.463 -4166.46 ENERGY: 1348 2528.9253 3593.7051 5620.1020 10.5798 -89269.1825 1899.5470 0.0000 0.0000 0.0000 -75616.3232 0.0000 -75616.3232 -75616.3232 0.0000 -4418.6251 -4404.0187 329585.6008 -4418.6251 -4404.0187 PRESSURE: 1349 -4469.91 -140.579 -97.0703 -140.579 -4571.08 33.0905 -97.0703 33.0905 -4172.95 GPRESSURE: 1349 -4471.13 -142.149 -94.3405 -140.361 -4569.76 37.0913 -90.8518 29.9709 -4172.7 ENERGY: 1349 2524.9007 3592.1844 5619.3464 10.5977 -89268.6561 1902.4737 0.0000 0.0000 0.0000 -75619.1532 0.0000 -75619.1532 -75619.1532 0.0000 -4404.6477 -4404.5304 329585.6008 -4404.6477 -4404.5304 PRESSURE: 1350 -4443.59 -137.32 -99.373 -137.32 -4555.34 39.6512 -99.373 39.6512 -4168.09 GPRESSURE: 1350 -4461.27 -138.233 -95.7213 -137.396 -4570.98 39.8664 -92.3149 30.6852 -4186.05 TIMING: 1350 CPU: 530.625, 0.391704/step Wall: 530.625, 0.391704/step, 0.288338 hours remaining, 2553.117188 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 2525.9898 3592.0756 5618.0041 10.8542 -89267.9216 1909.8015 0.0000 0.0000 0.0000 -75611.1964 0.0000 -75611.1964 -75611.1964 0.0000 -4389.0080 -4406.1006 329585.6008 -4389.0080 -4406.1006 LINE MINIMIZER BRACKET: DX 0.000557057 0.00111411 DU -2.82998 7.95679 DUDX -9131.56 -1003.81 15385.3 PRESSURE: 1351 -4466.53 -140.275 -97.2771 -140.275 -4568.78 33.7543 -97.2771 33.7543 -4171.65 GPRESSURE: 1351 -4470.12 -141.762 -94.4661 -140.063 -4569.86 37.3901 -90.9841 30.064 -4173.92 ENERGY: 1351 2524.4606 3591.9975 5619.2020 10.6100 -89268.5431 1903.1170 0.0000 0.0000 0.0000 -75619.1559 0.0000 -75619.1559 -75619.1559 0.0000 -4402.3217 -4404.6330 329585.6008 -4402.3217 -4404.6330 LINE MINIMIZER BRACKET: DX 0.000111411 0.0010027 DU -0.00264616 7.95944 DUDX -1003.81 626.355 15385.3 PRESSURE: 1352 -4468.14 -140.426 -97.199 -140.426 -4569.89 33.4236 -97.199 33.4236 -4172.27 GPRESSURE: 1352 -4470.61 -141.952 -94.4278 -140.21 -4569.83 37.2365 -90.9419 30.0079 -4173.34 ENERGY: 1352 2524.6574 3592.0827 5619.2713 10.6037 -89268.6070 1902.8047 0.0000 0.0000 0.0000 -75619.1872 0.0000 -75619.1872 -75619.1872 0.0000 -4403.4335 -4404.5952 329585.6008 -4403.4335 -4404.5952 LINE MINIMIZER BRACKET: DX 5.77408e-05 5.36705e-05 DU -0.034027 0.0313809 DUDX -1003.81 -159.04 626.355 PRESSURE: 1353 -4467.96 -140.418 -97.2091 -140.418 -4569.77 33.4658 -97.2091 33.4658 -4172.2 GPRESSURE: 1353 -4470.56 -141.939 -94.4339 -140.202 -4569.84 37.259 -90.9483 30.0214 -4173.4 ENERGY: 1353 2524.6350 3592.0731 5619.2638 10.6044 -89268.5998 1902.8379 0.0000 0.0000 0.0000 -75619.1856 0.0000 -75619.1856 -75619.1856 0.0000 -4403.3124 -4404.5982 329585.6008 -4403.3124 -4404.5982 LINE MINIMIZER BRACKET: DX 5.77408e-05 5.73844e-06 DU -0.034027 0.00164132 DUDX -1003.81 -159.04 -75.1272 PRESSURE: 1354 -4468.14 -140.426 -97.199 -140.426 -4569.89 33.4236 -97.199 33.4236 -4172.27 GPRESSURE: 1354 -4470.61 -141.952 -94.4278 -140.21 -4569.83 37.2365 -90.9419 30.0079 -4173.34 ENERGY: 1354 2524.6574 3592.0827 5619.2713 10.6037 -89268.6070 1902.8047 0.0000 0.0000 0.0000 -75619.1872 0.0000 -75619.1872 -75619.1872 0.0000 -4403.4335 -4404.5952 329585.6008 -4403.4335 -4404.5952 LINE MINIMIZER REDUCING GRADIENT FROM 17459.8 TO 17.4598 PRESSURE: 1355 -4462.88 -141.347 -93.1076 -141.347 -4568.58 33.0235 -93.1076 33.0235 -4171.72 GPRESSURE: 1355 -4467.23 -141.896 -91.4947 -141.29 -4567.46 36.5952 -87.1291 29.2608 -4172.86 ENERGY: 1355 2522.8462 3593.3030 5618.4063 10.6259 -89276.5428 1904.8267 0.0000 0.0000 0.0000 -75626.5348 0.0000 -75626.5348 -75626.5348 0.0000 -4401.0615 -4402.5157 329585.6008 -4401.0615 -4402.5157 PRESSURE: 1356 -4461.62 -142.184 -88.9831 -142.184 -4571.41 32.696 -88.9831 32.696 -4175.38 GPRESSURE: 1356 -4463.85 -141.793 -88.5254 -142.32 -4565.19 35.9704 -83.2941 28.5113 -4172.72 ENERGY: 1356 2524.0328 3595.5308 5617.6067 10.7646 -89284.5278 1907.3205 0.0000 0.0000 0.0000 -75629.2723 0.0000 -75629.2723 -75629.2723 0.0000 -4402.8053 -4400.5884 329585.6008 -4402.8053 -4400.5884 PRESSURE: 1357 -4472 -143.885 -80.6722 -143.885 -4589.45 31.8389 -80.6722 31.8389 -4195.26 GPRESSURE: 1357 -4457.94 -141.717 -82.5377 -144.511 -4560.93 34.2892 -75.6083 26.6181 -4173.39 ENERGY: 1357 2535.4366 3603.0104 5616.2079 11.3865 -89300.9072 1913.7718 0.0000 0.0000 0.0000 -75621.0939 0.0000 -75621.0939 -75621.0939 0.0000 -4418.9025 -4397.4200 329585.6008 -4418.9025 -4397.4200 LINE MINIMIZER BRACKET: DX 0.000549713 0.00109943 DU -2.73758 8.1784 DUDX -9183.74 -878.39 15872.4 PRESSURE: 1358 -4461.86 -142.393 -88.1758 -142.393 -4572.44 32.5927 -88.1758 32.5927 -4176.69 GPRESSURE: 1358 -4463.19 -141.821 -87.9546 -142.573 -4564.71 35.7985 -82.5488 28.3147 -4172.8 ENERGY: 1358 2524.6304 3596.0973 5617.4548 10.8062 -89286.1445 1907.8769 0.0000 0.0000 0.0000 -75629.2788 0.0000 -75629.2788 -75629.2788 0.0000 -4403.6631 -4400.2350 329585.6008 -4403.6631 -4400.2350 LINE MINIMIZER BRACKET: DX 0.000109943 0.000989483 DU -0.0064815 8.18488 DUDX -878.39 786.938 15872.4 PRESSURE: 1359 -4461.72 -142.295 -88.5612 -142.295 -4571.93 32.6472 -88.5612 32.6472 -4176.1 GPRESSURE: 1359 -4463.49 -141.806 -88.228 -142.453 -4564.92 35.8846 -82.9051 28.4124 -4172.8 ENERGY: 1359 2524.3375 3595.8288 5617.5251 10.7863 -89285.3972 1907.6157 0.0000 0.0000 0.0000 -75629.3038 0.0000 -75629.3038 -75629.3038 0.0000 -4403.2495 -4400.4039 329585.6008 -4403.2495 -4400.4039 LINE MINIMIZER BRACKET: DX 5.88024e-05 5.11401e-05 DU -0.0314398 0.0249583 DUDX -878.39 12.1357 786.938 LINE MINIMIZER REDUCING GRADIENT FROM 17375.3 TO 17.3753 PRESSURE: 1360 -4477.82 -143.008 -92.8376 -143.008 -4590.17 33.0967 -92.8376 33.0967 -4186.56 GPRESSURE: 1360 -4465.07 -142.688 -93.9318 -144.958 -4568.38 38.5464 -88.26 31.6518 -4167.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2527.6055 3599.4521 5616.7774 10.8481 -89300.9575 1909.8282 0.0000 0.0000 0.0000 -75636.4462 0.0000 -75636.4462 -75636.4462 0.0000 -4418.1861 -4400.4566 329585.6008 -4418.1861 -4400.4566 PRESSURE: 1361 -4498.25 -143.658 -97.0361 -143.658 -4612.73 33.6341 -97.0361 33.6341 -4201.31 GPRESSURE: 1361 -4466.92 -143.516 -99.5881 -147.41 -4572.09 41.234 -93.576 34.9379 -4163.44 ENERGY: 1361 2533.8647 3604.1426 5616.0880 10.9765 -89316.7019 1912.5025 0.0000 0.0000 0.0000 -75639.1277 0.0000 -75639.1277 -75639.1277 0.0000 -4437.4304 -4400.8162 329585.6008 -4437.4304 -4400.8162 PRESSURE: 1362 -4552.16 -145.261 -105.38 -145.261 -4670.16 34.8909 -105.38 34.8909 -4242.75 GPRESSURE: 1362 -4471.47 -145.483 -110.904 -152.678 -4579.68 46.6269 -104.291 41.5229 -4154.82 ENERGY: 1362 2555.3921 3616.7277 5614.8853 11.4342 -89348.3607 1919.2821 0.0000 0.0000 0.0000 -75630.6394 0.0000 -75630.6394 -75630.6394 0.0000 -4488.3547 -4401.9902 329585.6008 -4488.3547 -4401.9902 LINE MINIMIZER BRACKET: DX 0.000543523 0.00108705 DU -2.68153 8.4883 DUDX -9038 -671.977 16205.7 PRESSURE: 1363 -4502.88 -143.827 -97.8748 -143.827 -4617.76 33.7746 -97.8748 33.7746 -4204.77 GPRESSURE: 1363 -4467.35 -143.718 -100.72 -147.943 -4572.87 41.8004 -94.6448 35.6221 -4162.59 ENERGY: 1363 2535.4760 3605.2089 5615.9571 11.0102 -89319.8814 1913.0937 0.0000 0.0000 0.0000 -75639.1356 0.0000 -75639.1356 -75639.1356 0.0000 -4441.8053 -4400.9356 329585.6008 -4441.8053 -4400.9356 LINE MINIMIZER BRACKET: DX 0.000108705 0.000978342 DU -0.00795808 8.49626 DUDX -671.977 1006.12 16205.7 PRESSURE: 1364 -4500.7 -143.767 -97.4862 -143.767 -4615.41 33.7047 -97.4862 33.7047 -4203.16 GPRESSURE: 1364 -4467.15 -143.643 -100.196 -147.713 -4572.52 41.5321 -94.149 35.2993 -4163.01 ENERGY: 1364 2534.7101 3604.7066 5616.0178 10.9941 -89318.4082 1912.8158 0.0000 0.0000 0.0000 -75639.1639 0.0000 -75639.1639 -75639.1639 0.0000 -4439.7562 -4400.8900 329585.6008 -4439.7562 -4400.8900 LINE MINIMIZER BRACKET: DX 5.80389e-05 5.06657e-05 DU -0.0361938 0.0282357 DUDX -671.977 223.742 1006.12 PRESSURE: 1365 -4500.39 -143.756 -97.4272 -143.756 -4615.05 33.694 -97.4272 33.694 -4202.93 GPRESSURE: 1365 -4467.13 -143.629 -100.116 -147.676 -4572.46 41.4916 -94.0736 35.2494 -4163.08 ENERGY: 1365 2534.5965 3604.6314 5616.0270 10.9918 -89318.1916 1912.7741 0.0000 0.0000 0.0000 -75639.1708 0.0000 -75639.1708 -75639.1708 0.0000 -4439.4565 -4400.8902 329585.6008 -4439.4565 -4400.8902 LINE MINIMIZER BRACKET: DX 5.03764e-05 7.66251e-06 DU -0.0430984 0.00690458 DUDX -671.977 105.564 223.742 PRESSURE: 1366 -4500.15 -143.743 -97.3906 -143.743 -4614.81 33.6855 -97.3906 33.6855 -4202.77 GPRESSURE: 1366 -4467.09 -143.616 -100.066 -147.647 -4572.42 41.4635 -94.0263 35.2152 -4163.12 ENERGY: 1366 2534.5222 3604.5822 5616.0331 10.9902 -89318.0348 1912.7467 0.0000 0.0000 0.0000 -75639.1604 0.0000 -75639.1604 -75639.1604 0.0000 -4439.2432 -4400.8736 329585.6008 -4439.2432 -4400.8736 LINE MINIMIZER BRACKET: DX 5.03764e-06 7.66251e-06 DU -0.010341 0.00690458 DUDX 27.8367 105.564 223.742 PRESSURE: 1367 -4500.39 -143.756 -97.4272 -143.756 -4615.05 33.694 -97.4272 33.694 -4202.93 GPRESSURE: 1367 -4467.13 -143.629 -100.116 -147.676 -4572.46 41.4916 -94.0736 35.2494 -4163.08 ENERGY: 1367 2534.5965 3604.6314 5616.0270 10.9918 -89318.1916 1912.7741 0.0000 0.0000 0.0000 -75639.1708 0.0000 -75639.1708 -75639.1708 0.0000 -4439.4565 -4400.8902 329585.6008 -4439.4565 -4400.8902 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 19145.4 TO 19.1454 PRESSURE: 1368 -4252.8 -122.478 -50.5722 -122.478 -4388.25 40.8554 -50.5722 40.8554 -4077.67 GPRESSURE: 1368 -4425.79 -119.157 -42.664 -119.54 -4563.83 38.4918 -37.5782 20.1332 -4255.66 ENERGY: 1368 2632.7275 3613.9014 5617.2915 11.2450 -89263.7398 1912.5851 0.0000 0.0000 0.0000 -75475.9892 0.0000 -75475.9892 -75475.9892 0.0000 -4239.5687 -4415.0919 329585.6008 -4239.5687 -4415.0919 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 163.182 DUDX -19145.4 -19145.4 98792.4 PRESSURE: 1369 -4455.29 -140.457 -90.9829 -140.457 -4573.9 34.5102 -90.9829 34.5102 -4176.56 GPRESSURE: 1369 -4456.98 -139.825 -92.031 -143.247 -4568.23 40.8333 -86.167 32.5742 -4173.91 ENERGY: 1369 2524.4181 3600.3321 5616.0772 10.6957 -89309.3497 1912.3294 0.0000 0.0000 0.0000 -75645.4971 0.0000 -75645.4971 -75645.4971 0.0000 -4401.9159 -4399.7067 329585.6008 -4401.9159 -4399.7067 LINE MINIMIZER BRACKET: DX 0.000664746 0.00343125 DU -6.32632 169.508 DUDX -19145.4 -0.404064 98792.4 LINE MINIMIZER REDUCING GRADIENT FROM 15594.4 TO 15.5944 PRESSURE: 1370 -4438 -140.784 -95.9968 -140.784 -4549.53 38.189 -95.9968 38.189 -4151.12 GPRESSURE: 1370 -4459.5 -139.518 -95.6719 -143.41 -4567.34 44.5025 -89.7787 35.2574 -4171.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2518.5143 3598.4882 5616.1368 10.5352 -89306.7567 1910.7834 0.0000 0.0000 0.0000 -75652.2988 0.0000 -75652.2988 -75652.2988 0.0000 -4379.5484 -4399.3929 329585.6008 -4379.5484 -4399.3929 PRESSURE: 1371 -4421.65 -141.092 -100.971 -141.092 -4525.92 41.8181 -100.971 41.8181 -4126.53 GPRESSURE: 1371 -4462.35 -139.168 -99.2569 -143.526 -4566.63 48.1078 -93.3478 37.8859 -4169 ENERGY: 1371 2514.7922 3597.6648 5616.2506 10.5141 -89304.2013 1909.3838 0.0000 0.0000 0.0000 -75655.5958 0.0000 -75655.5958 -75655.5958 0.0000 -4358.0338 -4399.3288 329585.6008 -4358.0338 -4399.3288 PRESSURE: 1372 -4391.57 -141.754 -110.902 -141.754 -4480.83 49.015 -110.902 49.015 -4079.94 GPRESSURE: 1372 -4468.87 -138.452 -106.363 -143.731 -4565.54 55.2152 -100.443 43.0558 -4165.08 ENERGY: 1372 2513.8731 3599.0828 5616.6424 10.8946 -89299.1022 1907.0205 0.0000 0.0000 0.0000 -75651.5888 0.0000 -75651.5888 -75651.5888 0.0000 -4317.4482 -4399.8296 329585.6008 -4317.4482 -4399.8296 LINE MINIMIZER BRACKET: DX 0.000551819 0.00110364 DU -3.29697 4.00693 DUDX -9174.51 -2761.21 10047.4 PRESSURE: 1373 -4414.89 -141.241 -103.118 -141.241 -4515.95 43.3779 -103.118 43.3779 -4116.17 GPRESSURE: 1373 -4463.7 -139.028 -100.798 -143.586 -4566.37 49.6533 -94.885 39.0097 -4168.07 ENERGY: 1373 2513.8578 3597.6249 5616.3167 10.5484 -89303.1094 1908.8243 0.0000 0.0000 0.0000 -75655.9373 0.0000 -75655.9373 -75655.9373 0.0000 -4349.0043 -4399.3791 329585.6008 -4349.0043 -4399.3791 LINE MINIMIZER BRACKET: DX 0.00023838 0.000865259 DU -0.341578 4.3485 DUDX -2761.21 7.20002 10047.4 LINE MINIMIZER REDUCING GRADIENT FROM 20532.5 TO 20.5325 PRESSURE: 1374 -4428.62 -141.935 -99.4951 -141.935 -4528.05 41.0613 -99.4951 41.0613 -4123.63 GPRESSURE: 1374 -4464.22 -139.244 -97.7027 -144.265 -4566.39 48.154 -92.1498 37.8929 -4161.48 ENERGY: 1374 2516.9900 3599.6686 5616.3623 10.6006 -89314.2130 1907.3997 0.0000 0.0000 0.0000 -75663.1919 0.0000 -75663.1919 -75663.1919 0.0000 -4360.1001 -4397.3624 329585.6008 -4360.1001 -4397.3624 PRESSURE: 1375 -4443.21 -142.655 -95.8305 -142.655 -4540.84 38.7996 -95.8305 38.7996 -4131.97 GPRESSURE: 1375 -4464.85 -139.484 -94.5223 -144.964 -4566.38 46.6759 -89.3354 36.7958 -4154.98 ENERGY: 1375 2521.7624 3602.4122 5616.4296 10.6781 -89325.3459 1906.1744 0.0000 0.0000 0.0000 -75667.8892 0.0000 -75667.8892 -75667.8892 0.0000 -4372.0093 -4395.4060 329585.6008 -4372.0093 -4395.4060 PRESSURE: 1376 -4474.66 -144.101 -88.4777 -144.101 -4568.57 34.2043 -88.4777 34.2043 -4151.19 GPRESSURE: 1376 -4466.11 -139.96 -87.9906 -146.358 -4566.37 43.5329 -83.5644 34.4034 -4142.15 ENERGY: 1376 2536.2325 3610.0003 5616.6286 10.9091 -89347.5869 1904.3166 0.0000 0.0000 0.0000 -75669.4998 0.0000 -75669.4998 -75669.4998 0.0000 -4398.1409 -4391.5428 329585.6008 -4398.1409 -4391.5428 PRESSURE: 1377 -4546.94 -147.241 -73.6154 -147.241 -4632.7 25.0789 -73.6154 25.0789 -4200.03 GPRESSURE: 1377 -4469.08 -141.132 -74.2652 -149.333 -4566.36 36.8136 -71.4599 29.1481 -4117.38 ENERGY: 1377 2584.9292 3633.5867 5617.2813 11.6777 -89392.1378 1902.9383 0.0000 0.0000 0.0000 -75641.7245 0.0000 -75641.7245 -75641.7245 0.0000 -4459.8900 -4384.2748 329585.6008 -4459.8900 -4384.2748 LINE MINIMIZER BRACKET: DX 0.000834447 0.00166889 DU -1.61058 27.7752 DUDX -8135.85 4261.87 29101.6 PRESSURE: 1378 -4463.46 -143.594 -91.0393 -143.594 -4558.7 35.7965 -91.0393 35.7965 -4144.2 GPRESSURE: 1378 -4465.64 -139.79 -90.2907 -145.871 -4566.36 44.6446 -85.5964 35.2566 -4146.55 ENERGY: 1378 2530.5111 3607.0727 5616.5504 10.8181 -89339.9267 1904.8672 0.0000 0.0000 0.0000 -75670.1071 0.0000 -75670.1071 -75670.1071 0.0000 -4388.7877 -4392.8512 329585.6008 -4388.7877 -4392.8512 LINE MINIMIZER BRACKET: DX 0.000547277 0.00028717 DU -2.21795 0.607363 DUDX -8135.85 -5.44877 4261.87 LINE MINIMIZER REDUCING GRADIENT FROM 24814.1 TO 24.8141 PRESSURE: 1379 -4495.25 -141.817 -92.974 -141.817 -4588.99 37.7456 -92.974 37.7456 -4181.5 GPRESSURE: 1379 -4474.8 -138.56 -94.2277 -142.488 -4570.08 45.3422 -91.169 35.4158 -4160.33 ENERGY: 1379 2537.0684 3609.3085 5616.2073 10.6605 -89360.3605 1904.2557 0.0000 0.0000 0.0000 -75682.8600 0.0000 -75682.8600 -75682.8600 0.0000 -4421.9130 -4401.7369 329585.6008 -4421.9130 -4401.7369 PRESSURE: 1380 -4531.17 -140.024 -94.8964 -140.024 -4622.71 39.475 -94.8964 39.475 -4223.38 GPRESSURE: 1380 -4484.04 -137.278 -97.9269 -139.023 -4573.38 45.8178 -96.534 35.3604 -4174.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2551.2859 3614.1665 5615.9808 10.6783 -89380.8335 1904.6554 0.0000 0.0000 0.0000 -75684.0666 0.0000 -75684.0666 -75684.0666 0.0000 -4459.0877 -4410.6915 329585.6008 -4459.0877 -4410.6915 PRESSURE: 1381 -4614.69 -136.161 -98.8003 -136.161 -4700.99 42.3354 -98.8003 42.3354 -4320.66 GPRESSURE: 1381 -4502.17 -134.339 -104.846 -131.639 -4579.23 46.0744 -106.89 34.5792 -4204.64 ENERGY: 1381 2602.7786 3631.7512 5615.8502 11.2417 -89421.7319 1908.4384 0.0000 0.0000 0.0000 -75651.6719 0.0000 -75651.6719 -75651.6719 0.0000 -4545.4462 -4428.6808 329585.6008 -4545.4462 -4428.6808 LINE MINIMIZER BRACKET: DX 0.00074737 0.00149474 DU -1.20661 32.3947 DUDX -9307.26 6180.9 37214.7 PRESSURE: 1382 -4516.51 -140.733 -94.1615 -140.733 -4608.93 38.8287 -94.1615 38.8287 -4206.22 GPRESSURE: 1382 -4480.44 -137.792 -96.5134 -140.404 -4572.13 45.6711 -94.4549 35.423 -4168.9 ENERGY: 1382 2544.7323 3611.9269 5616.0573 10.6502 -89372.7327 1904.3768 0.0000 0.0000 0.0000 -75684.9893 0.0000 -75684.9893 -75684.9893 0.0000 -4443.8885 -4407.1565 329585.6008 -4443.8885 -4407.1565 LINE MINIMIZER BRACKET: DX 0.000451078 0.000296292 DU -2.12927 0.922656 DUDX -9307.26 41.1028 6180.9 PRESSURE: 1383 -4514.3 -140.84 -94.0409 -140.84 -4606.87 38.7567 -94.0409 38.7567 -4203.65 GPRESSURE: 1383 -4479.86 -137.869 -96.2853 -140.614 -4571.92 45.675 -94.128 35.4606 -4168.01 ENERGY: 1383 2543.8402 3611.6221 5616.0704 10.6484 -89371.4805 1904.3482 0.0000 0.0000 0.0000 -75684.9512 0.0000 -75684.9512 -75684.9512 0.0000 -4441.6076 -4406.5963 329585.6008 -4441.6076 -4406.5963 LINE MINIMIZER BRACKET: DX 4.51078e-05 0.000296292 DU -0.0380826 0.922656 DUDX -893.571 41.1028 6180.9 PRESSURE: 1384 -4516.29 -140.744 -94.145 -140.744 -4608.74 38.8226 -94.145 38.8226 -4205.96 GPRESSURE: 1384 -4480.38 -137.8 -96.4857 -140.425 -4572.12 45.6723 -94.418 35.4279 -4168.81 ENERGY: 1384 2544.6418 3611.8960 5616.0586 10.6500 -89372.6088 1904.3738 0.0000 0.0000 0.0000 -75684.9887 0.0000 -75684.9887 -75684.9887 0.0000 -4443.6612 -4407.1020 329585.6008 -4443.6612 -4407.1020 LINE MINIMIZER BRACKET: DX 4.51078e-06 0.000296292 DU -0.000602653 0.922656 DUDX -52.38 41.1028 6180.9 PRESSURE: 1385 -4516.48 -140.733 -94.157 -140.733 -4608.91 38.8288 -94.157 38.8288 -4206.19 GPRESSURE: 1385 -4480.43 -137.792 -96.5078 -140.406 -4572.13 45.6721 -94.4481 35.4243 -4168.89 ENERGY: 1385 2544.7216 3611.9232 5616.0574 10.6502 -89372.7159 1904.3765 0.0000 0.0000 0.0000 -75684.9870 0.0000 -75684.9870 -75684.9870 0.0000 -4443.8591 -4407.1475 329585.6008 -4443.8591 -4407.1475 LINE MINIMIZER BRACKET: DX 5.30622e-07 0.000296292 DU -0.00227204 0.922656 DUDX 30.1033 41.1028 6180.9 PRESSURE: 1386 -4516.51 -140.733 -94.1615 -140.733 -4608.93 38.8287 -94.1615 38.8287 -4206.22 GPRESSURE: 1386 -4480.44 -137.792 -96.5134 -140.404 -4572.13 45.6711 -94.4549 35.423 -4168.9 ENERGY: 1386 2544.7323 3611.9269 5616.0573 10.6502 -89372.7327 1904.3768 0.0000 0.0000 0.0000 -75684.9893 0.0000 -75684.9893 -75684.9893 0.0000 -4443.8885 -4407.1565 329585.6008 -4443.8885 -4407.1565 LINE MINIMIZER REDUCING GRADIENT FROM 28338.3 TO 28.3383 PRESSURE: 1387 -4502.53 -141.729 -98.0863 -141.729 -4589.3 38.2308 -98.0863 38.2308 -4174.88 GPRESSURE: 1387 -4489.66 -140.083 -99.0337 -141.738 -4573.07 43.2582 -98.0175 33.9374 -4163.77 ENERGY: 1387 2534.8739 3608.3023 5615.4828 10.8235 -89370.9036 1903.9383 0.0000 0.0000 0.0000 -75697.4828 0.0000 -75697.4828 -75697.4828 0.0000 -4422.2375 -4408.8347 329585.6008 -4422.2375 -4408.8347 PRESSURE: 1388 -4493.08 -142.618 -101.879 -142.618 -4574.19 37.7888 -101.879 37.7888 -4148.59 GPRESSURE: 1388 -4498.82 -142.22 -101.148 -142.907 -4574.1 40.8893 -101.154 32.5296 -4159.05 ENERGY: 1388 2533.8756 3607.5652 5615.0910 11.3997 -89369.0814 1904.6340 0.0000 0.0000 0.0000 -75696.5159 0.0000 -75696.5159 -75696.5159 0.0000 -4405.2847 -4410.6583 329585.6008 -4405.2847 -4410.6583 LINE MINIMIZER BRACKET: DX 0.000678421 0.000678421 DU -12.4935 0.966859 DUDX -28338.3 -8460.09 11393.1 PRESSURE: 1389 -4497.95 -142.113 -99.7249 -142.113 -4582.26 38.0166 -99.7249 38.0166 -4163.02 GPRESSURE: 1389 -4493.6 -141.008 -99.9843 -142.25 -4573.49 42.2326 -99.4106 33.3219 -4161.71 ENERGY: 1389 2533.3628 3607.6339 5615.2924 11.0202 -89370.1275 1904.0981 0.0000 0.0000 0.0000 -75698.7202 0.0000 -75698.7202 -75698.7202 0.0000 -4414.4122 -4409.6027 329585.6008 -4414.4122 -4409.6027 LINE MINIMIZER BRACKET: DX 0.000290306 0.000388115 DU -1.23737 2.20423 DUDX -8460.09 36.9423 11393.1 PRESSURE: 1390 -4498.38 -142.082 -99.5717 -142.082 -4582.95 38.0267 -99.5717 38.0267 -4164.18 GPRESSURE: 1390 -4493.22 -140.923 -99.9015 -142.207 -4573.47 42.3244 -99.2837 33.3727 -4161.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2533.4409 3607.6770 5615.3099 10.9972 -89370.2156 1904.0728 0.0000 0.0000 0.0000 -75698.7178 0.0000 -75698.7178 -75698.7178 0.0000 -4415.1684 -4409.5368 329585.6008 -4415.1684 -4409.5368 LINE MINIMIZER BRACKET: DX 2.90306e-05 0.000388115 DU -0.00235616 2.20423 DUDX -812.557 36.9423 11393.1 PRESSURE: 1391 -4498.01 -142.108 -99.7015 -142.108 -4582.37 38.0227 -99.7015 38.0227 -4163.2 GPRESSURE: 1391 -4493.54 -140.994 -99.9723 -142.243 -4573.49 42.2512 -99.3919 33.3347 -4161.75 ENERGY: 1391 2533.3739 3607.6403 5615.2951 11.0166 -89370.1389 1904.0940 0.0000 0.0000 0.0000 -75698.7191 0.0000 -75698.7191 -75698.7191 0.0000 -4414.5272 -4409.5897 329585.6008 -4414.5272 -4409.5897 LINE MINIMIZER BRACKET: DX 4.54034e-06 0.000388115 DU -0.00106549 2.20423 DUDX -95.9329 36.9423 11393.1 PRESSURE: 1392 -4497.96 -142.112 -99.7224 -142.112 -4582.27 38.0169 -99.7224 38.0169 -4163.04 GPRESSURE: 1392 -4493.6 -141.006 -99.9829 -142.249 -4573.49 42.2341 -99.4085 33.3228 -4161.72 ENERGY: 1392 2533.3638 3607.6345 5615.2926 11.0198 -89370.1287 1904.0977 0.0000 0.0000 0.0000 -75698.7201 0.0000 -75698.7201 -75698.7201 0.0000 -4414.4238 -4409.6015 329585.6008 -4414.4238 -4409.6015 LINE MINIMIZER BRACKET: DX 4.54034e-07 0.000388115 DU -4.92554e-05 2.20423 DUDX 23.6559 36.9423 11393.1 PRESSURE: 1393 -4497.95 -142.113 -99.7249 -142.113 -4582.26 38.0166 -99.7249 38.0166 -4163.02 GPRESSURE: 1393 -4493.6 -141.008 -99.9843 -142.25 -4573.49 42.2326 -99.4106 33.3219 -4161.71 ENERGY: 1393 2533.3628 3607.6339 5615.2924 11.0202 -89370.1275 1904.0981 0.0000 0.0000 0.0000 -75698.7202 0.0000 -75698.7202 -75698.7202 0.0000 -4414.4122 -4409.6027 329585.6008 -4414.4122 -4409.6027 LINE MINIMIZER REDUCING GRADIENT FROM 21797.8 TO 21.7978 PRESSURE: 1394 -4483.78 -141.623 -99.5517 -141.623 -4568.75 36.8381 -99.5517 36.8381 -4148.95 GPRESSURE: 1394 -4492.67 -140.595 -99.7065 -142.193 -4573.86 40.6419 -99.4771 32.8546 -4159.1 ENERGY: 1394 2525.9549 3605.0412 5615.1409 11.1260 -89366.7675 1904.0816 0.0000 0.0000 0.0000 -75705.4229 0.0000 -75705.4229 -75705.4229 0.0000 -4400.4962 -4408.5426 329585.6008 -4400.4962 -4408.5426 PRESSURE: 1395 -4470.4 -141.072 -99.3472 -141.072 -4556.02 35.6756 -99.3472 35.6756 -4135.94 GPRESSURE: 1395 -4491.68 -140.105 -99.373 -142.059 -4574.2 39.071 -99.496 32.4008 -4156.67 ENERGY: 1395 2520.3094 3603.0301 5615.0096 11.2644 -89363.4202 1904.2612 0.0000 0.0000 0.0000 -75709.5457 0.0000 -75709.5457 -75709.5457 0.0000 -4387.4530 -4407.5138 329585.6008 -4387.4530 -4407.5138 PRESSURE: 1396 -4446.29 -140.118 -99.0144 -140.118 -4532.93 33.2631 -99.0144 33.2631 -4112.53 GPRESSURE: 1396 -4489.79 -139.222 -98.7292 -141.883 -4574.8 35.8319 -99.5702 31.3925 -4151.86 ENERGY: 1396 2514.3043 3600.7499 5614.8085 11.6387 -89356.7007 1905.2046 0.0000 0.0000 0.0000 -75709.9946 0.0000 -75709.9946 -75709.9946 0.0000 -4363.9152 -4405.4847 329585.6008 -4363.9152 -4405.4847 PRESSURE: 1397 -4408.71 -138.323 -98.3073 -138.323 -4496.2 28.4372 -98.3073 28.4372 -4076.81 GPRESSURE: 1397 -4486.56 -137.338 -97.2277 -141.405 -4575.63 29.2758 -99.5272 29.2975 -4143 ENERGY: 1397 2523.4481 3603.1449 5614.6576 12.7752 -89343.3144 1909.4026 0.0000 0.0000 0.0000 -75679.8861 0.0000 -75679.8861 -75679.8861 0.0000 -4327.2389 -4401.7315 329585.6008 -4327.2389 -4401.7315 LINE MINIMIZER BRACKET: DX 0.000734065 0.00146813 DU -0.448992 30.1086 DUDX -7688.15 6404.66 34572.7 PRESSURE: 1398 -4456.89 -140.539 -99.1876 -140.539 -4543.09 34.3836 -99.1876 34.3836 -4122.8 GPRESSURE: 1398 -4490.67 -139.621 -99.0526 -141.96 -4574.56 37.3305 -99.5615 31.8762 -4154.07 ENERGY: 1398 2516.1708 3601.5026 5614.8901 11.4517 -89359.7928 1904.6777 0.0000 0.0000 0.0000 -75711.0999 0.0000 -75711.0999 -75711.0999 0.0000 -4374.2611 -4406.4296 329585.6008 -4374.2611 -4406.4296 LINE MINIMIZER BRACKET: DX 0.000399029 0.000335036 DU -1.55422 1.10523 DUDX -7688.15 -26.1296 6404.66 PRESSURE: 1399 -4455.8 -140.486 -99.1653 -140.486 -4542.02 34.2652 -99.1653 34.2652 -4121.73 GPRESSURE: 1399 -4490.58 -139.572 -99.0157 -141.943 -4574.56 37.1746 -99.5582 31.8216 -4153.83 ENERGY: 1399 2515.9181 3601.4056 5614.8811 11.4692 -89359.4734 1904.7232 0.0000 0.0000 0.0000 -75711.0762 0.0000 -75711.0762 -75711.0762 0.0000 -4373.1823 -4406.3222 329585.6008 -4373.1823 -4406.3222 LINE MINIMIZER BRACKET: DX 0.000399029 3.35036e-05 DU -1.55422 0.023644 DUDX -7688.15 -26.1296 617.048 PRESSURE: 1400 -4456.77 -140.53 -99.189 -140.53 -4542.98 34.3702 -99.189 34.3702 -4122.69 GPRESSURE: 1400 -4490.65 -139.613 -99.0525 -141.955 -4574.55 37.3131 -99.5649 31.8691 -4154.04 TIMING: 1400 CPU: 550.097, 0.389446/step Wall: 550.097, 0.389446/step, 0.281266 hours remaining, 2553.117188 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 2516.1448 3601.4927 5614.8892 11.4535 -89359.7561 1904.6822 0.0000 0.0000 0.0000 -75711.0937 0.0000 -75711.0937 -75711.0937 0.0000 -4374.1473 -4406.4134 329585.6008 -4374.1473 -4406.4134 LINE MINIMIZER BRACKET: DX 0.000399029 3.35036e-06 DU -1.55422 0.00612788 DUDX -7688.15 -26.1296 38.2279 PRESSURE: 1401 -4456.87 -140.535 -99.1845 -140.535 -4543.08 34.3819 -99.1845 34.3819 -4122.79 GPRESSURE: 1401 -4490.66 -139.618 -99.0494 -141.956 -4574.55 37.3284 -99.5585 31.8751 -4154.06 ENERGY: 1401 2516.1682 3601.5016 5614.8900 11.4519 -89359.7848 1904.6782 0.0000 0.0000 0.0000 -75711.0949 0.0000 -75711.0949 -75711.0949 0.0000 -4374.2446 -4406.4229 329585.6008 -4374.2446 -4406.4229 LINE MINIMIZER BRACKET: DX 0.000399029 3.35036e-07 DU -1.55422 0.00497264 DUDX -7688.15 -26.1296 -19.6854 PRESSURE: 1402 -4456.89 -140.539 -99.1876 -140.539 -4543.09 34.3836 -99.1876 34.3836 -4122.8 GPRESSURE: 1402 -4490.67 -139.621 -99.0526 -141.96 -4574.56 37.3305 -99.5615 31.8762 -4154.07 ENERGY: 1402 2516.1708 3601.5026 5614.8901 11.4517 -89359.7928 1904.6777 0.0000 0.0000 0.0000 -75711.0999 0.0000 -75711.0999 -75711.0999 0.0000 -4374.2611 -4406.4296 329585.6008 -4374.2611 -4406.4296 LINE MINIMIZER REDUCING GRADIENT FROM 17292.2 TO 17.2922 PRESSURE: 1403 -4486.39 -140.584 -94.2317 -140.584 -4577.08 38.033 -94.2317 38.033 -4168.03 GPRESSURE: 1403 -4494.08 -137.892 -98.9679 -137.408 -4582.71 40.7001 -99.3266 37.2698 -4174.68 ENERGY: 1403 2524.8399 3600.4346 5614.7530 11.1406 -89377.6452 1906.3417 0.0000 0.0000 0.0000 -75720.1354 0.0000 -75720.1354 -75720.1354 0.0000 -4410.5017 -4417.1593 329585.6008 -4410.5017 -4417.1593 PRESSURE: 1404 -4518.39 -140.597 -89.1777 -140.597 -4613.57 41.4876 -89.1777 41.4876 -4215.99 GPRESSURE: 1404 -4497.77 -136.157 -98.7185 -132.832 -4591.21 43.8541 -98.9268 42.4454 -4195.78 ENERGY: 1404 2538.5641 3601.1540 5614.7178 10.9884 -89395.6268 1908.4917 0.0000 0.0000 0.0000 -75721.7108 0.0000 -75721.7108 -75721.7108 0.0000 -4449.3157 -4428.2553 329585.6008 -4449.3157 -4428.2553 PRESSURE: 1405 -4589.34 -140.278 -78.6023 -140.278 -4693.91 47.8033 -78.6023 47.8033 -4319.21 GPRESSURE: 1405 -4505.46 -132.406 -97.522 -123.385 -4609.04 49.4815 -97.4727 52.1211 -4238.61 ENERGY: 1405 2581.2300 3607.9501 5614.9526 11.1587 -89431.5314 1914.2417 0.0000 0.0000 0.0000 -75701.9983 0.0000 -75701.9983 -75701.9983 0.0000 -4534.1547 -4451.0370 329585.6008 -4534.1547 -4451.0370 LINE MINIMIZER BRACKET: DX 0.000746502 0.001493 DU -1.57534 19.7125 DUDX -7140 3023.03 23389.7 PRESSURE: 1406 -4508.74 -140.609 -90.6567 -140.609 -4602.56 40.5005 -90.6567 40.5005 -4201.63 GPRESSURE: 1406 -4496.69 -136.68 -98.7926 -134.192 -4588.67 42.9588 -99.0416 40.9547 -4189.57 ENERGY: 1406 2533.9972 3600.7566 5614.7176 11.0167 -89390.3407 1907.8083 0.0000 0.0000 0.0000 -75722.0443 0.0000 -75722.0443 -75722.0443 0.0000 -4437.6452 -4424.9773 329585.6008 -4437.6452 -4424.9773 LINE MINIMIZER BRACKET: DX 0.000526693 0.000219809 DU -1.90889 0.333548 DUDX -7140 29.3153 3023.03 PRESSURE: 1407 -4506.44 -140.612 -91.0162 -140.612 -4599.94 40.2708 -91.0162 40.2708 -4198.22 GPRESSURE: 1407 -4496.41 -136.808 -98.8143 -134.52 -4588.05 42.7507 -99.0728 40.6033 -4188.08 ENERGY: 1407 2532.9681 3600.6844 5614.7188 11.0256 -89389.0633 1907.6507 0.0000 0.0000 0.0000 -75722.0157 0.0000 -75722.0157 -75722.0157 0.0000 -4434.8674 -4424.1812 329585.6008 -4434.8674 -4424.1812 LINE MINIMIZER BRACKET: DX 5.26693e-05 0.000219809 DU -0.0286276 0.333548 DUDX -687.941 29.3153 3023.03 PRESSURE: 1408 -4508.52 -140.608 -90.6944 -140.608 -4602.3 40.4795 -90.6944 40.4795 -4201.29 GPRESSURE: 1408 -4496.67 -136.692 -98.7964 -134.224 -4588.61 42.94 -99.0463 40.9215 -4189.43 ENERGY: 1408 2533.8931 3600.7490 5614.7177 11.0176 -89390.2151 1907.7924 0.0000 0.0000 0.0000 -75722.0453 0.0000 -75722.0453 -75722.0453 0.0000 -4437.3694 -4424.9004 329585.6008 -4437.3694 -4424.9004 LINE MINIMIZER BRACKET: DX 4.74024e-05 5.26693e-06 DU -0.0296027 0.000975088 DUDX -687.941 -42.4131 29.3153 PRESSURE: 1409 -4508.54 -140.61 -90.688 -140.61 -4602.33 40.4804 -90.688 40.4804 -4201.32 GPRESSURE: 1409 -4496.67 -136.692 -98.7933 -134.223 -4588.62 42.9408 -99.0432 40.9236 -4189.43 ENERGY: 1409 2533.9035 3600.7497 5614.7177 11.0175 -89390.2260 1907.7940 0.0000 0.0000 0.0000 -75722.0436 0.0000 -75722.0436 -75722.0436 0.0000 -4437.3951 -4424.9062 329585.6008 -4437.3951 -4424.9062 LINE MINIMIZER BRACKET: DX 4.74024e-05 5.26693e-07 DU -0.0296027 0.00167917 DUDX -687.941 -42.4131 -35.2373 PRESSURE: 1410 -4508.52 -140.608 -90.6944 -140.608 -4602.3 40.4795 -90.6944 40.4795 -4201.29 GPRESSURE: 1410 -4496.67 -136.692 -98.7964 -134.224 -4588.61 42.94 -99.0463 40.9215 -4189.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2533.8931 3600.7490 5614.7177 11.0176 -89390.2151 1907.7924 0.0000 0.0000 0.0000 -75722.0453 0.0000 -75722.0453 -75722.0453 0.0000 -4437.3694 -4424.9004 329585.6008 -4437.3694 -4424.9004 LINE MINIMIZER REDUCING GRADIENT FROM 19090.8 TO 19.0908 PRESSURE: 1411 -4529.94 -138.241 -90.6058 -138.241 -4634.78 36.0719 -90.6058 36.0719 -4208.97 GPRESSURE: 1411 -4498.27 -136.536 -100.637 -130.456 -4600.05 38.1718 -100.08 36.5032 -4179.84 ENERGY: 1411 2540.1194 3599.7966 5614.6359 10.7621 -89405.6327 1909.4512 0.0000 0.0000 0.0000 -75730.8675 0.0000 -75730.8675 -75730.8675 0.0000 -4457.8982 -4426.0553 329585.6008 -4457.8982 -4426.0553 PRESSURE: 1412 -4553.73 -135.78 -90.226 -135.78 -4669.7 31.3541 -90.226 31.3541 -4219.24 GPRESSURE: 1412 -4500.1 -136.351 -102.141 -126.645 -4611.87 33.1376 -100.775 31.8245 -4170.7 ENERGY: 1412 2551.2582 3600.5158 5614.6526 10.6935 -89421.0735 1911.5649 0.0000 0.0000 0.0000 -75732.3885 0.0000 -75732.3885 -75732.3885 0.0000 -4480.8886 -4427.5577 329585.6008 -4480.8886 -4427.5577 PRESSURE: 1413 -4608.4 -130.545 -88.9024 -130.545 -4746.65 20.9271 -88.9024 20.9271 -4247.36 GPRESSURE: 1413 -4504.47 -135.871 -104.445 -118.801 -4636.47 22.208 -101.446 21.604 -4153.48 ENERGY: 1413 2588.3063 3606.9647 5614.9698 11.0961 -89451.9136 1917.1491 0.0000 0.0000 0.0000 -75713.4277 0.0000 -75713.4277 -75713.4277 0.0000 -4534.1341 -4431.4764 329585.6008 -4534.1341 -4431.4764 LINE MINIMIZER BRACKET: DX 0.000655375 0.00131075 DU -1.52106 18.9609 DUDX -7911 3262.43 25603 PRESSURE: 1414 -4546.58 -136.481 -90.3404 -136.481 -4659.25 32.7659 -90.3404 32.7659 -4215.99 GPRESSURE: 1414 -4499.59 -136.38 -101.708 -127.738 -4608.39 34.6371 -100.58 33.2216 -4173.35 ENERGY: 1414 2547.4955 3600.1329 5614.6377 10.6945 -89416.5790 1910.9005 0.0000 0.0000 0.0000 -75732.7179 0.0000 -75732.7179 -75732.7179 0.0000 -4473.9396 -4427.1062 329585.6008 -4473.9396 -4427.1062 LINE MINIMIZER BRACKET: DX 0.000463902 0.000191473 DU -1.85048 0.329415 DUDX -7911 -1.43933 3262.43 LINE MINIMIZER REDUCING GRADIENT FROM 19611.3 TO 19.6113 PRESSURE: 1415 -4528.01 -134.066 -93.1468 -134.066 -4631.1 38.9939 -93.1468 38.9939 -4209.4 GPRESSURE: 1415 -4501.23 -138.023 -100.251 -128.282 -4602.64 41.2305 -97.9337 38.9266 -4183.41 ENERGY: 1415 2538.2051 3597.7671 5614.3615 10.6401 -89413.4814 1911.4671 0.0000 0.0000 0.0000 -75741.0405 0.0000 -75741.0405 -75741.0405 0.0000 -4456.1685 -4429.0947 329585.6008 -4456.1685 -4429.0947 PRESSURE: 1416 -4512.04 -131.734 -95.753 -131.734 -4605.5 45.2396 -95.753 45.2396 -4205.45 GPRESSURE: 1416 -4503.15 -139.799 -98.5658 -128.952 -4597.21 47.8439 -95.0645 44.651 -4193.91 ENERGY: 1416 2533.9512 3597.3372 5614.1578 10.6624 -89410.4091 1912.4944 0.0000 0.0000 0.0000 -75741.8060 0.0000 -75741.8060 -75741.8060 0.0000 -4440.9939 -4431.4241 329585.6008 -4440.9939 -4431.4241 PRESSURE: 1417 -4487.96 -127.311 -100.569 -127.311 -4561.53 57.5166 -100.569 57.5166 -4205.58 GPRESSURE: 1417 -4507.93 -143.749 -94.6934 -130.64 -4586.85 60.8607 -88.8322 55.88 -4216.28 ENERGY: 1417 2540.5526 3602.2951 5613.9725 10.9399 -89404.2690 1915.9230 0.0000 0.0000 0.0000 -75720.5858 0.0000 -75720.5858 -75720.5858 0.0000 -4418.3566 -4437.0234 329585.6008 -4418.3566 -4437.0234 LINE MINIMIZER BRACKET: DX 0.000621933 0.00124387 DU -0.765498 21.2202 DUDX -7391 4830.65 29288.8 PRESSURE: 1418 -4518.07 -132.65 -94.7282 -132.65 -4615.41 42.7229 -94.7282 42.7229 -4206.71 GPRESSURE: 1418 -4502.34 -139.071 -99.2552 -128.669 -4599.35 45.1817 -96.2238 42.3456 -4189.68 ENERGY: 1418 2535.0427 3597.2763 5614.2302 10.6443 -89411.6318 1912.0300 0.0000 0.0000 0.0000 -75742.4082 0.0000 -75742.4082 -75742.4082 0.0000 -4446.7310 -4430.4563 329585.6008 -4446.7310 -4430.4563 LINE MINIMIZER BRACKET: DX 0.000374111 0.000247822 DU -1.3677 0.602206 DUDX -7391 -39.4935 4830.65 PRESSURE: 1419 -4517.43 -132.558 -94.8403 -132.558 -4614.4 42.9746 -94.8403 42.9746 -4206.56 GPRESSURE: 1419 -4502.4 -139.144 -99.1969 -128.697 -4599.14 45.4476 -96.1177 42.5751 -4190.09 ENERGY: 1419 2534.8976 3597.2686 5614.2224 10.6456 -89411.5045 1912.0731 0.0000 0.0000 0.0000 -75742.3972 0.0000 -75742.3972 -75742.3972 0.0000 -4446.1331 -4430.5452 329585.6008 -4446.1331 -4430.5452 LINE MINIMIZER BRACKET: DX 0.000374111 2.47822e-05 DU -1.3677 0.0110315 DUDX -7391 -39.4935 447.537 PRESSURE: 1420 -4518.01 -132.639 -94.7414 -132.639 -4615.31 42.7499 -94.7414 42.7499 -4206.7 GPRESSURE: 1420 -4502.35 -139.077 -99.2515 -128.67 -4599.33 45.2103 -96.2154 42.3706 -4189.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2535.0279 3597.2754 5614.2294 10.6444 -89411.6216 1912.0342 0.0000 0.0000 0.0000 -75742.4102 0.0000 -75742.4102 -75742.4102 0.0000 -4446.6741 -4430.4681 329585.6008 -4446.6741 -4430.4681 LINE MINIMIZER BRACKET: DX 2.47822e-06 2.2304e-05 DU -0.00196741 0.0129989 DUDX -39.4935 9.20816 447.537 LINE MINIMIZER REDUCING GRADIENT FROM 16561.3 TO 16.5613 PRESSURE: 1421 -4487.71 -132.951 -95.1556 -132.951 -4582.89 40.323 -95.1556 40.323 -4159.54 GPRESSURE: 1421 -4497.61 -141.556 -96.8987 -131.716 -4595.57 42.2613 -92.3995 41.4439 -4168.82 ENERGY: 1421 2525.7132 3595.0048 5613.8496 10.6633 -89407.4743 1912.1364 0.0000 0.0000 0.0000 -75750.1069 0.0000 -75750.1069 -75750.1069 0.0000 -4410.0474 -4420.6660 329585.6008 -4410.0474 -4420.6660 PRESSURE: 1422 -4459.55 -133.215 -95.4766 -133.215 -4552.59 37.7819 -95.4766 37.7819 -4114.32 GPRESSURE: 1422 -4493.11 -144.028 -94.4342 -134.753 -4592.01 39.2401 -88.4767 40.4503 -4147.98 ENERGY: 1422 2520.5095 3594.0102 5613.5360 10.7960 -89403.2636 1912.6248 0.0000 0.0000 0.0000 -75751.7870 0.0000 -75751.7870 -75751.7870 0.0000 -4375.4881 -4411.0340 329585.6008 -4375.4881 -4411.0340 PRESSURE: 1423 -4409.32 -133.677 -95.827 -133.677 -4498.53 32.4987 -95.827 32.4987 -4030.6 GPRESSURE: 1423 -4484.51 -149.017 -89.1333 -140.895 -4585.7 33.1049 -80.2903 38.4019 -4107.36 ENERGY: 1423 2522.4126 3595.8498 5613.1179 11.4058 -89394.8580 1914.7539 0.0000 0.0000 0.0000 -75737.3179 0.0000 -75737.3179 -75737.3179 0.0000 -4312.8179 -4392.5236 329585.6008 -4312.8179 -4392.5236 LINE MINIMIZER BRACKET: DX 0.000644066 0.00128813 DU -1.68014 14.4691 DUDX -7295.88 1962.12 20464.4 PRESSURE: 1424 -4465.43 -133.153 -95.4313 -133.153 -4558.94 38.3128 -95.4313 38.3128 -4123.84 GPRESSURE: 1424 -4494.06 -143.489 -94.9887 -134.093 -4592.78 39.8704 -89.3449 40.6447 -4152.42 ENERGY: 1424 2521.2802 3594.1161 5613.5976 10.7579 -89404.1751 1912.4875 0.0000 0.0000 0.0000 -75751.9357 0.0000 -75751.9357 -75751.9357 0.0000 -4382.7343 -4413.0891 329585.6008 -4382.7343 -4413.0891 LINE MINIMIZER BRACKET: DX 0.000505825 0.000138241 DU -1.8288 0.148656 DUDX -7295.88 -24.547 1962.12 PRESSURE: 1425 -4464.85 -133.158 -95.4341 -133.158 -4558.29 38.2556 -95.4341 38.2556 -4122.89 GPRESSURE: 1425 -4493.98 -143.541 -94.9316 -134.156 -4592.7 39.803 -89.2566 40.621 -4151.99 ENERGY: 1425 2521.1946 3594.1029 5613.5913 10.7615 -89404.0880 1912.5005 0.0000 0.0000 0.0000 -75751.9372 0.0000 -75751.9372 -75751.9372 0.0000 -4382.0100 -4412.8882 329585.6008 -4382.0100 -4412.8882 LINE MINIMIZER BRACKET: DX 1.38241e-05 0.000124417 DU -0.00145287 0.150109 DUDX -24.547 174.222 1962.12 PRESSURE: 1426 -4465.03 -133.157 -95.437 -133.157 -4558.49 38.275 -95.437 38.275 -4123.18 GPRESSURE: 1426 -4494.01 -143.526 -94.9534 -134.137 -4592.72 39.8254 -89.288 40.6296 -4152.12 ENERGY: 1426 2521.2211 3594.1070 5613.5933 10.7604 -89404.1145 1912.4964 0.0000 0.0000 0.0000 -75751.9364 0.0000 -75751.9364 -75751.9364 0.0000 -4382.2350 -4412.9501 329585.6008 -4382.2350 -4412.9501 LINE MINIMIZER BRACKET: DX 4.31132e-06 0.000124417 DU -0.000800637 0.150109 DUDX 112.216 174.222 1962.12 PRESSURE: 1427 -4464.85 -133.158 -95.4341 -133.158 -4558.29 38.2556 -95.4341 38.2556 -4122.89 GPRESSURE: 1427 -4493.98 -143.541 -94.9316 -134.156 -4592.7 39.803 -89.2566 40.621 -4151.99 ENERGY: 1427 2521.1946 3594.1029 5613.5913 10.7615 -89404.0880 1912.5005 0.0000 0.0000 0.0000 -75751.9372 0.0000 -75751.9372 -75751.9372 0.0000 -4382.0100 -4412.8882 329585.6008 -4382.0100 -4412.8882 LINE MINIMIZER REDUCING GRADIENT FROM 18267.5 TO 18.2675 PRESSURE: 1428 -4471.65 -129.607 -97.1057 -129.607 -4576.95 37.0631 -97.1057 37.0631 -4131.21 GPRESSURE: 1428 -4491.17 -139.113 -98.6734 -129.968 -4600.42 36.8861 -92.2676 41.3246 -4153.6 ENERGY: 1428 2524.6685 3595.0267 5613.3470 10.9112 -89416.9491 1913.5631 0.0000 0.0000 0.0000 -75759.4327 0.0000 -75759.4327 -75759.4327 0.0000 -4393.2672 -4415.0629 329585.6008 -4393.2672 -4415.0629 PRESSURE: 1429 -4480.75 -126.057 -98.6956 -126.057 -4598.08 35.5308 -98.6956 35.5308 -4141.91 GPRESSURE: 1429 -4488.6 -134.713 -102.246 -125.803 -4608.51 33.6514 -95.1227 41.7183 -4155.54 ENERGY: 1429 2532.1794 3597.2751 5613.1716 11.1895 -89429.9045 1915.0184 0.0000 0.0000 0.0000 -75761.0705 0.0000 -75761.0705 -75761.0705 0.0000 -4406.9127 -4417.5537 329585.6008 -4406.9127 -4417.5537 PRESSURE: 1430 -4505.75 -118.926 -101.874 -118.926 -4647.09 31.7751 -101.874 31.7751 -4170.34 GPRESSURE: 1430 -4484.02 -125.94 -109.099 -117.519 -4625.19 26.6086 -100.58 41.9304 -4160.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2559.2768 3605.7560 5613.0238 12.1250 -89455.8318 1919.1013 0.0000 0.0000 0.0000 -75746.5488 0.0000 -75746.5488 -75746.5488 0.0000 -4441.0591 -4423.1886 329585.6008 -4441.0591 -4423.1886 LINE MINIMIZER BRACKET: DX 0.000577233 0.00115447 DU -1.63784 14.5217 DUDX -7956.14 2334.67 22869.3 PRESSURE: 1431 -4478.52 -126.853 -98.3551 -126.853 -4593.06 35.8939 -98.3551 35.8939 -4139.26 GPRESSURE: 1431 -4489.19 -135.699 -101.466 -126.738 -4606.62 34.3948 -94.5045 41.6432 -4155.05 ENERGY: 1431 2530.1320 3596.6517 5613.2052 11.1155 -89426.9637 1914.6557 0.0000 0.0000 0.0000 -75761.2035 0.0000 -75761.2035 -75761.2035 0.0000 -4403.6141 -4416.9527 329585.6008 -4403.6141 -4416.9527 LINE MINIMIZER BRACKET: DX 0.000446952 0.000130281 DU -1.77084 0.132999 DUDX -7956.14 13.7955 2334.67 LINE MINIMIZER REDUCING GRADIENT FROM 14609.6 TO 14.6096 PRESSURE: 1432 -4502.61 -129.604 -99.5682 -129.604 -4616.55 36.4722 -99.5682 36.4722 -4167.58 GPRESSURE: 1432 -4490.85 -136.572 -102.692 -128.199 -4604.21 33.6074 -95.8788 42.4171 -4159.38 ENERGY: 1432 2536.9554 3599.2456 5613.0380 11.0814 -89444.5582 1916.2027 0.0000 0.0000 0.0000 -75768.0352 0.0000 -75768.0352 -75768.0352 0.0000 -4428.9127 -4418.1462 329585.6008 -4428.9127 -4418.1462 PRESSURE: 1433 -4528.5 -132.417 -100.662 -132.417 -4641.6 36.9787 -100.662 36.9787 -4197.71 GPRESSURE: 1433 -4492.61 -137.577 -103.787 -129.79 -4601.67 32.781 -97.1133 43.154 -4163.86 ENERGY: 1433 2546.9116 3603.0538 5612.9192 11.1013 -89462.0731 1918.0547 0.0000 0.0000 0.0000 -75770.0325 0.0000 -75770.0325 -75770.0325 0.0000 -4455.9366 -4419.3803 329585.6008 -4455.9366 -4419.3803 PRESSURE: 1434 -4585.68 -137.654 -102.486 -137.654 -4696.83 37.8493 -102.486 37.8493 -4263.74 GPRESSURE: 1434 -4496.41 -139.428 -105.572 -132.764 -4596.68 31.0933 -99.137 44.5663 -4173.62 ENERGY: 1434 2576.2194 3614.3195 5612.8267 11.3040 -89497.0768 1922.6696 0.0000 0.0000 0.0000 -75759.7376 0.0000 -75759.7376 -75759.7376 0.0000 -4515.4140 -4422.2344 329585.6008 -4515.4140 -4422.2344 LINE MINIMIZER BRACKET: DX 0.00062351 0.00124702 DU -1.99735 10.2949 DUDX -7012.75 582.802 15778.8 PRESSURE: 1435 -4525.81 -132.15 -100.553 -132.15 -4638.99 36.9266 -100.553 36.9266 -4194.58 GPRESSURE: 1435 -4492.42 -137.488 -103.678 -129.643 -4601.9 32.8616 -96.9908 43.078 -4163.37 ENERGY: 1435 2545.7750 3602.6183 5612.9289 11.0968 -89460.3012 1917.8558 0.0000 0.0000 0.0000 -75770.0263 0.0000 -75770.0263 -75770.0263 0.0000 -4453.1284 -4419.2265 329585.6008 -4453.1284 -4419.2265 LINE MINIMIZER BRACKET: DX 6.2351e-05 0.00124702 DU -0.006264 10.2949 DUDX -176.722 582.802 15778.8 PRESSURE: 1436 -4527.35 -132.315 -100.61 -132.315 -4640.48 36.9661 -100.61 36.9661 -4196.38 GPRESSURE: 1436 -4492.53 -137.551 -103.734 -129.739 -4601.76 32.825 -97.0544 43.1324 -4163.66 ENERGY: 1436 2546.4230 3602.8666 5612.9233 11.0993 -89461.3182 1917.9695 0.0000 0.0000 0.0000 -75770.0364 0.0000 -75770.0364 -75770.0364 0.0000 -4454.7377 -4419.3157 329585.6008 -4454.7377 -4419.3157 LINE MINIMIZER BRACKET: DX 3.57594e-05 2.65916e-05 DU -0.0101752 0.00391116 DUDX -176.722 258.789 582.802 PRESSURE: 1437 -4526.98 -132.277 -100.591 -132.277 -4640.12 36.9605 -100.591 36.9605 -4195.95 GPRESSURE: 1437 -4492.5 -137.537 -103.715 -129.717 -4601.79 32.8376 -97.0339 43.1233 -4163.59 ENERGY: 1437 2546.2678 3602.8071 5612.9246 11.0987 -89461.0737 1917.9424 0.0000 0.0000 0.0000 -75770.0331 0.0000 -75770.0331 -75770.0331 0.0000 -4454.3511 -4419.2917 329585.6008 -4454.3511 -4419.2917 LINE MINIMIZER BRACKET: DX 8.51605e-06 2.65916e-05 DU -0.00330215 0.00391116 DUDX 155.043 258.789 582.802 PRESSURE: 1438 -4527.35 -132.315 -100.61 -132.315 -4640.48 36.9661 -100.61 36.9661 -4196.38 GPRESSURE: 1438 -4492.53 -137.551 -103.734 -129.739 -4601.76 32.825 -97.0544 43.1324 -4163.66 ENERGY: 1438 2546.4230 3602.8666 5612.9233 11.0993 -89461.3182 1917.9695 0.0000 0.0000 0.0000 -75770.0364 0.0000 -75770.0364 -75770.0364 0.0000 -4454.7377 -4419.3157 329585.6008 -4454.7377 -4419.3157 LINE MINIMIZER REDUCING GRADIENT FROM 13955.3 TO 13.9553 PRESSURE: 1439 -4508.72 -127.377 -103.473 -127.377 -4627.49 37.0169 -103.473 37.0169 -4177.3 GPRESSURE: 1439 -4491.55 -130.514 -103.433 -124.655 -4604.96 32.2821 -98.8752 42.4273 -4159.67 ENERGY: 1439 2540.0271 3601.3671 5612.7212 10.8055 -89460.3893 1919.2972 0.0000 0.0000 0.0000 -75776.1711 0.0000 -75776.1711 -75776.1711 0.0000 -4437.8361 -4418.7283 329585.6008 -4437.8361 -4418.7283 PRESSURE: 1440 -4491.73 -122.395 -106.228 -122.395 -4615.96 37.0825 -106.228 37.0825 -4160 GPRESSURE: 1440 -4490.74 -123.461 -102.97 -119.555 -4608.18 31.772 -100.523 41.733 -4156 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2536.5015 3600.8699 5612.5767 10.6054 -89459.4813 1920.8998 0.0000 0.0000 0.0000 -75778.0279 0.0000 -75778.0279 -75778.0279 0.0000 -4422.5648 -4418.3065 329585.6008 -4422.5648 -4418.3065 PRESSURE: 1441 -4462.88 -112.435 -111.455 -112.435 -4597.56 36.8853 -111.455 36.8853 -4130.73 GPRESSURE: 1441 -4489.79 -109.434 -101.6 -109.431 -4614.95 30.4544 -103.358 40.0233 -4149.59 ENERGY: 1441 2538.0648 3602.8826 5612.4588 10.4821 -89457.8496 1924.9270 0.0000 0.0000 0.0000 -75769.0343 0.0000 -75769.0343 -75769.0343 0.0000 -4397.0589 -4418.1087 329585.6008 -4397.0589 -4418.1087 LINE MINIMIZER BRACKET: DX 0.00059486 0.00118972 DU -1.85679 8.99359 DUDX -6783.27 384.639 14720.2 PRESSURE: 1442 -4493.36 -122.882 -105.953 -122.882 -4617.06 37.0755 -105.953 37.0755 -4161.67 GPRESSURE: 1442 -4490.81 -124.154 -103.019 -120.053 -4607.87 31.8226 -100.36 41.8025 -4156.37 ENERGY: 1442 2536.7249 3600.8745 5612.5886 10.6213 -89459.5788 1920.7272 0.0000 0.0000 0.0000 -75778.0423 0.0000 -75778.0423 -75778.0423 0.0000 -4424.0276 -4418.3507 329585.6008 -4424.0276 -4418.3507 LINE MINIMIZER BRACKET: DX 0.000535374 5.9486e-05 DU -1.87125 0.014458 DUDX -6783.27 -332.055 384.639 PRESSURE: 1443 -4492.89 -122.746 -106.03 -122.746 -4616.74 37.0777 -106.03 37.0777 -4161.18 GPRESSURE: 1443 -4490.79 -123.958 -103.003 -119.914 -4607.96 31.808 -100.406 41.782 -4156.25 ENERGY: 1443 2536.6574 3600.8722 5612.5851 10.6166 -89459.5485 1920.7768 0.0000 0.0000 0.0000 -75778.0404 0.0000 -75778.0404 -75778.0404 0.0000 -4423.6011 -4418.3359 329585.6008 -4423.6011 -4418.3359 LINE MINIMIZER BRACKET: DX 0.000535374 1.71731e-05 DU -1.87125 0.00186682 DUDX -6783.27 -332.055 -125.136 PRESSURE: 1444 -4493.36 -122.882 -105.953 -122.882 -4617.06 37.0755 -105.953 37.0755 -4161.67 GPRESSURE: 1444 -4490.81 -124.154 -103.019 -120.053 -4607.87 31.8226 -100.36 41.8025 -4156.37 ENERGY: 1444 2536.7249 3600.8745 5612.5886 10.6213 -89459.5788 1920.7272 0.0000 0.0000 0.0000 -75778.0423 0.0000 -75778.0423 -75778.0423 0.0000 -4424.0276 -4418.3507 329585.6008 -4424.0276 -4418.3507 LINE MINIMIZER REDUCING GRADIENT FROM 14352.7 TO 14.3527 PRESSURE: 1445 -4469.55 -126.556 -107.189 -126.556 -4597.79 40.8947 -107.189 40.8947 -4141.13 GPRESSURE: 1445 -4491.3 -126.111 -104.713 -123.75 -4612.75 35.6598 -103.974 45.1813 -4159.24 ENERGY: 1445 2527.2699 3598.0455 5612.4126 10.4538 -89454.2725 1922.1508 0.0000 0.0000 0.0000 -75783.9399 0.0000 -75783.9399 -75783.9399 0.0000 -4402.8233 -4421.0992 329585.6008 -4402.8233 -4421.0992 PRESSURE: 1446 -4447.31 -130.241 -108.32 -130.241 -4580.22 44.6599 -108.32 44.6599 -4122.38 GPRESSURE: 1446 -4491.99 -128.067 -106.292 -127.46 -4617.88 39.4586 -107.469 48.5125 -4162.5 ENERGY: 1446 2520.9921 3596.2412 5612.2877 10.3679 -89449.0618 1923.8373 0.0000 0.0000 0.0000 -75785.3356 0.0000 -75785.3356 -75785.3356 0.0000 -4383.3052 -4424.1239 329585.6008 -4383.3052 -4424.1239 PRESSURE: 1447 -4407.74 -137.562 -110.147 -137.562 -4549.72 51.9649 -110.147 51.9649 -4089.8 GPRESSURE: 1447 -4494.1 -131.943 -108.982 -134.832 -4628.48 46.8726 -113.969 54.9911 -4169.74 ENERGY: 1447 2517.9817 3595.7022 5612.1912 10.4427 -89438.7222 1927.9968 0.0000 0.0000 0.0000 -75774.4075 0.0000 -75774.4075 -75774.4075 0.0000 -4349.0868 -4430.7742 329585.6008 -4349.0868 -4430.7742 LINE MINIMIZER BRACKET: DX 0.00057238 0.00114476 DU -1.39572 10.928 DUDX -6391.43 1571.9 17514.1 PRESSURE: 1448 -4451.57 -129.532 -108.139 -129.532 -4583.51 43.9198 -108.139 43.9198 -4125.94 GPRESSURE: 1448 -4491.87 -127.696 -106.024 -126.748 -4616.84 38.7112 -106.826 47.8589 -4161.86 ENERGY: 1448 2521.9720 3596.5141 5612.3082 10.3783 -89450.0838 1923.4861 0.0000 0.0000 0.0000 -75785.4252 0.0000 -75785.4252 -75785.4252 0.0000 -4387.0074 -4423.5196 329585.6008 -4387.0074 -4423.5196 LINE MINIMIZER BRACKET: DX 0.000460205 0.000112175 DU -1.48532 0.0896029 DUDX -6391.43 10.9822 1571.9 LINE MINIMIZER REDUCING GRADIENT FROM 12796.7 TO 12.7967 PRESSURE: 1449 -4470.86 -128.312 -102.655 -128.312 -4591.45 41.9602 -102.655 41.9602 -4142.95 GPRESSURE: 1449 -4497.69 -125.263 -103.894 -125.443 -4609.41 36.4557 -104.968 45.5569 -4167.93 ENERGY: 1449 2525.0035 3596.3454 5612.1591 10.3940 -89459.7810 1924.8924 0.0000 0.0000 0.0000 -75790.9867 0.0000 -75790.9867 -75790.9867 0.0000 -4401.7522 -4425.0067 329585.6008 -4401.7522 -4425.0067 PRESSURE: 1450 -4491.57 -127.083 -97.1222 -127.083 -4600.68 39.8334 -97.1222 39.8334 -4161.28 GPRESSURE: 1450 -4503.71 -122.804 -101.703 -124.112 -4602.05 34.0576 -103.057 43.1051 -4174.13 TIMING: 1450 CPU: 569.879, 0.395625/step Wall: 569.879, 0.395625/step, 0.280234 hours remaining, 2553.117188 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 2530.4112 3597.1125 5612.0598 10.4578 -89469.5010 1926.5382 0.0000 0.0000 0.0000 -75792.9215 0.0000 -75792.9215 -75792.9215 0.0000 -4417.8443 -4426.6279 329585.6008 -4417.8443 -4426.6279 PRESSURE: 1451 -4536.83 -124.675 -85.7302 -124.675 -4623.21 35.4962 -85.7302 35.4962 -4202.21 GPRESSURE: 1451 -4515.89 -117.867 -96.9514 -121.446 -4587.68 29.2464 -98.89 38.136 -4187.25 ENERGY: 1451 2548.3647 3601.4526 5612.0098 10.7273 -89489.0174 1930.5478 0.0000 0.0000 0.0000 -75785.9152 0.0000 -75785.9152 -75785.9152 0.0000 -4454.0828 -4430.2747 329585.6008 -4454.0828 -4430.2747 LINE MINIMIZER BRACKET: DX 0.000574391 0.00114878 DU -1.93485 7.00636 DUDX -6505.62 -213.757 12378.6 PRESSURE: 1452 -4495.85 -126.852 -95.986 -126.852 -4602.67 39.4478 -95.986 39.4478 -4165.1 GPRESSURE: 1452 -4504.9 -122.325 -101.234 -123.861 -4600.57 33.6197 -102.644 42.6558 -4175.38 ENERGY: 1452 2531.7780 3597.3782 5612.0459 10.4762 -89471.4317 1926.8961 0.0000 0.0000 0.0000 -75792.8571 0.0000 -75792.8571 -75792.8571 0.0000 -4421.2055 -4426.9493 329585.6008 -4421.2055 -4426.9493 LINE MINIMIZER BRACKET: DX 0.000574391 0.000114878 DU -1.93485 0.0643996 DUDX -6505.62 -213.757 1044.76 PRESSURE: 1453 -4492.17 -127.054 -96.961 -127.054 -4600.95 39.7723 -96.961 39.7723 -4161.81 GPRESSURE: 1453 -4503.88 -122.741 -101.634 -124.081 -4601.84 33.9892 -102.995 43.0352 -4174.31 ENERGY: 1453 2530.5942 3597.1470 5612.0578 10.4602 -89469.7711 1926.5870 0.0000 0.0000 0.0000 -75792.9249 0.0000 -75792.9249 -75792.9249 0.0000 -4418.3092 -4426.6766 329585.6008 -4418.3092 -4426.6766 LINE MINIMIZER BRACKET: DX 1.5856e-05 9.90222e-05 DU -0.00341506 0.0678146 DUDX -213.757 -40.0502 1044.76 PRESSURE: 1454 -4492.52 -127.04 -96.8664 -127.04 -4601.12 39.7391 -96.8664 39.7391 -4162.13 GPRESSURE: 1454 -4503.97 -122.706 -101.596 -124.066 -4601.71 33.9512 -102.963 42.9972 -4174.41 ENERGY: 1454 2530.7094 3597.1688 5612.0565 10.4617 -89469.9315 1926.6176 0.0000 0.0000 0.0000 -75792.9174 0.0000 -75792.9174 -75792.9174 0.0000 -4418.5905 -4426.6969 329585.6008 -4418.5905 -4426.6969 LINE MINIMIZER BRACKET: DX 1.5856e-05 9.90222e-06 DU -0.00341506 0.00753934 DUDX -213.757 -40.0502 68.4355 PRESSURE: 1455 -4492.2 -127.053 -96.9505 -127.053 -4600.97 39.768 -96.9505 39.768 -4161.84 GPRESSURE: 1455 -4503.89 -122.738 -101.629 -124.08 -4601.83 33.9845 -102.991 43.0303 -4174.32 ENERGY: 1455 2530.6057 3597.1491 5612.0577 10.4603 -89469.7871 1926.5901 0.0000 0.0000 0.0000 -75792.9242 0.0000 -75792.9242 -75792.9242 0.0000 -4418.3373 -4426.6786 329585.6008 -4418.3373 -4426.6786 LINE MINIMIZER BRACKET: DX 1.5856e-05 9.90222e-07 DU -0.00341506 0.000743928 DUDX -213.757 -40.0502 -29.1978 PRESSURE: 1456 -4492.17 -127.054 -96.961 -127.054 -4600.95 39.7723 -96.961 39.7723 -4161.81 GPRESSURE: 1456 -4503.88 -122.741 -101.634 -124.081 -4601.84 33.9892 -102.995 43.0352 -4174.31 ENERGY: 1456 2530.5942 3597.1470 5612.0578 10.4602 -89469.7711 1926.5870 0.0000 0.0000 0.0000 -75792.9249 0.0000 -75792.9249 -75792.9249 0.0000 -4418.3092 -4426.6766 329585.6008 -4418.3092 -4426.6766 LINE MINIMIZER REDUCING GRADIENT FROM 11781.5 TO 11.7815 PRESSURE: 1457 -4518.65 -129.368 -97.4676 -129.368 -4631.69 41.3536 -97.4676 41.3536 -4184.97 GPRESSURE: 1457 -4506.98 -124.725 -100.965 -126.779 -4608.53 35.6481 -102.213 44.632 -4173.5 ENERGY: 1457 2537.0333 3598.1681 5611.7917 10.5929 -89483.9339 1928.0906 0.0000 0.0000 0.0000 -75798.2574 0.0000 -75798.2574 -75798.2574 0.0000 -4445.1047 -4429.6696 329585.6008 -4445.1047 -4429.6696 PRESSURE: 1458 -4546.37 -131.633 -97.8556 -131.633 -4663.61 42.9081 -97.8556 42.9081 -4209.29 GPRESSURE: 1458 -4510.24 -126.671 -100.172 -129.442 -4615.31 37.3271 -101.308 46.2472 -4172.78 ENERGY: 1458 2545.3333 3599.8307 5611.5634 10.7861 -89498.1742 1929.8028 0.0000 0.0000 0.0000 -75800.8578 0.0000 -75800.8578 -75800.8578 0.0000 -4473.0901 -4432.7780 329585.6008 -4473.0901 -4432.7780 PRESSURE: 1459 -4605.23 -136.189 -98.5231 -136.189 -4730.46 45.893 -98.5231 45.893 -4261.12 GPRESSURE: 1459 -4516.94 -130.646 -98.4676 -134.836 -4628.62 40.6895 -99.3768 49.4707 -4171.32 ENERGY: 1459 2567.5311 3605.0793 5611.2218 11.3542 -89526.5786 1933.8543 0.0000 0.0000 0.0000 -75797.5379 0.0000 -75797.5379 -75797.5379 0.0000 -4532.2681 -4438.9612 329585.6008 -4532.2681 -4438.9612 LINE MINIMIZER BRACKET: DX 0.000571905 0.00114381 DU -2.6004 3.3199 DUDX -6924.03 -2060.37 7689.85 PRESSURE: 1460 -4558.14 -132.557 -98.069 -132.557 -4677.08 43.4944 -98.069 43.4944 -4219.67 GPRESSURE: 1460 -4511.54 -127.47 -99.8924 -130.534 -4618.03 37.9767 -100.981 46.8676 -4172.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2549.3267 3600.7094 5611.4799 10.8841 -89504.0296 1930.5749 0.0000 0.0000 0.0000 -75801.0547 0.0000 -75801.0547 -75801.0547 0.0000 -4484.9651 -4434.0074 329585.6008 -4484.9651 -4434.0074 LINE MINIMIZER BRACKET: DX 0.000237431 0.00090638 DU -0.196841 3.51674 DUDX -2060.37 -38.7855 7689.85 PRESSURE: 1461 -4562.71 -132.924 -98.1106 -132.924 -4682.28 43.7385 -98.1106 43.7385 -4223.68 GPRESSURE: 1461 -4512.07 -127.79 -99.7461 -130.966 -4619.07 38.246 -100.817 47.1288 -4172.31 ENERGY: 1461 2550.9359 3601.0739 5611.4497 10.9243 -89506.2712 1930.8792 0.0000 0.0000 0.0000 -75801.0081 0.0000 -75801.0081 -75801.0081 0.0000 -4489.5557 -4434.4852 329585.6008 -4489.5557 -4434.4852 LINE MINIMIZER BRACKET: DX 0.000237431 9.0638e-05 DU -0.196841 0.0465287 DUDX -2060.37 -38.7855 733.26 PRESSURE: 1462 -4558.59 -132.604 -98.0737 -132.604 -4677.6 43.5246 -98.0737 43.5246 -4220.07 GPRESSURE: 1462 -4511.59 -127.512 -99.8782 -130.587 -4618.13 38.0091 -100.966 46.8994 -4172.43 ENERGY: 1462 2549.4855 3600.7451 5611.4768 10.8881 -89504.2498 1930.6051 0.0000 0.0000 0.0000 -75801.0492 0.0000 -75801.0492 -75801.0492 0.0000 -4485.4182 -4434.0502 329585.6008 -4485.4182 -4434.0502 LINE MINIMIZER BRACKET: DX 0.000237431 9.0638e-06 DU -0.196841 0.00544709 DUDX -2060.37 -38.7855 38.439 PRESSURE: 1463 -4558.19 -132.561 -98.0697 -132.561 -4677.14 43.497 -98.0697 43.497 -4219.71 GPRESSURE: 1463 -4511.55 -127.473 -99.8912 -130.538 -4618.04 37.9795 -100.98 46.8703 -4172.44 ENERGY: 1463 2549.3425 3600.7129 5611.4796 10.8845 -89504.0523 1930.5780 0.0000 0.0000 0.0000 -75801.0548 0.0000 -75801.0548 -75801.0548 0.0000 -4485.0112 -4434.0125 329585.6008 -4485.0112 -4434.0125 LINE MINIMIZER BRACKET: DX 9.0638e-07 8.15742e-06 DU -0.000119462 0.00556655 DUDX -38.7855 -31.0668 38.439 PRESSURE: 1464 -4558.23 -132.564 -98.0721 -132.564 -4677.18 43.5004 -98.0721 43.5004 -4219.74 GPRESSURE: 1464 -4511.55 -127.476 -99.8919 -130.542 -4618.06 37.9832 -100.981 46.8739 -4172.44 ENERGY: 1464 2549.3568 3600.7162 5611.4793 10.8849 -89504.0720 1930.5807 0.0000 0.0000 0.0000 -75801.0543 0.0000 -75801.0543 -75801.0543 0.0000 -4485.0519 -4434.0162 329585.6008 -4485.0519 -4434.0162 LINE MINIMIZER BRACKET: DX 9.0638e-07 8.15742e-07 DU -0.000119462 0.000539729 DUDX -38.7855 -31.0668 -24.1192 PRESSURE: 1465 -4558.19 -132.561 -98.0697 -132.561 -4677.14 43.497 -98.0697 43.497 -4219.71 GPRESSURE: 1465 -4511.55 -127.473 -99.8912 -130.538 -4618.04 37.9795 -100.98 46.8703 -4172.44 ENERGY: 1465 2549.3425 3600.7129 5611.4796 10.8845 -89504.0523 1930.5780 0.0000 0.0000 0.0000 -75801.0548 0.0000 -75801.0548 -75801.0548 0.0000 -4485.0112 -4434.0125 329585.6008 -4485.0112 -4434.0125 LINE MINIMIZER REDUCING GRADIENT FROM 12933.3 TO 12.9333 PRESSURE: 1466 -4541.29 -126.334 -99.1241 -126.334 -4646.92 42.1355 -99.1241 42.1355 -4205.63 GPRESSURE: 1466 -4509.15 -122.716 -99.1572 -124.586 -4606.46 37.8711 -100.937 47.0071 -4173.15 ENERGY: 1466 2544.0587 3598.0832 5611.1385 10.9266 -89502.0510 1931.6793 0.0000 0.0000 0.0000 -75806.1646 0.0000 -75806.1646 -75806.1646 0.0000 -4464.6124 -4429.5873 329585.6008 -4464.6124 -4429.5873 PRESSURE: 1467 -4525.77 -120.228 -100.097 -120.228 -4618.06 40.7753 -100.097 40.7753 -4192.82 GPRESSURE: 1467 -4507.03 -118.063 -98.3348 -118.748 -4595.15 37.7628 -100.812 47.1561 -4174.02 ENERGY: 1467 2540.9567 3596.1684 5610.8333 11.0116 -89500.1665 1932.9970 0.0000 0.0000 0.0000 -75808.1996 0.0000 -75808.1996 -75808.1996 0.0000 -4445.5505 -4425.4008 329585.6008 -4445.5505 -4425.4008 PRESSURE: 1468 -4498.38 -108.348 -101.874 -108.348 -4564.03 38.2066 -101.874 38.2066 -4170.79 GPRESSURE: 1468 -4503.06 -109.052 -96.4765 -107.374 -4572.96 37.693 -100.371 47.6212 -4176.11 ENERGY: 1468 2541.2996 3594.4809 5610.3293 11.3115 -89496.4341 1936.2839 0.0000 0.0000 0.0000 -75802.7289 0.0000 -75802.7289 -75802.7289 0.0000 -4411.0677 -4417.3729 329585.6008 -4411.0677 -4417.3729 LINE MINIMIZER BRACKET: DX 0.00052405 0.0010481 DU -2.035 5.47066 DUDX -6887.55 -841.594 11256.2 PRESSURE: 1469 -4522.8 -119.028 -100.294 -119.028 -4612.45 40.5125 -100.294 40.5125 -4190.42 GPRESSURE: 1469 -4506.6 -117.155 -98.1706 -117.601 -4592.92 37.7481 -100.788 47.194 -4174.24 ENERGY: 1469 2540.5981 3595.8711 5610.7765 11.0338 -89499.7964 1933.2865 0.0000 0.0000 0.0000 -75808.2304 0.0000 -75808.2304 -75808.2304 0.0000 -4441.8901 -4424.5834 329585.6008 -4441.8901 -4424.5834 LINE MINIMIZER BRACKET: DX 0.00010481 0.00094329 DU -0.0308097 5.50147 DUDX -841.594 367.739 11256.2 PRESSURE: 1470 -4523.61 -119.341 -100.247 -119.341 -4614.01 40.5971 -100.247 40.5971 -4191.09 GPRESSURE: 1470 -4506.71 -117.389 -98.2228 -117.901 -4593.54 37.7634 -100.803 47.1942 -4174.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2540.6890 3595.9508 5610.7922 11.0274 -89499.9027 1933.2052 0.0000 0.0000 0.0000 -75808.2381 0.0000 -75808.2381 -75808.2381 0.0000 -4442.9064 -4424.8140 329585.6008 -4442.9064 -4424.8140 LINE MINIMIZER BRACKET: DX 7.56858e-05 2.91242e-05 DU -0.0384658 0.00765616 DUDX -841.594 31.67 367.739 PRESSURE: 1471 -4523.81 -119.426 -100.236 -119.426 -4614.41 40.6118 -100.236 40.6118 -4191.26 GPRESSURE: 1471 -4506.73 -117.452 -98.2374 -117.981 -4593.7 37.76 -100.807 47.1874 -4174.17 ENERGY: 1471 2540.7137 3595.9719 5610.7962 11.0258 -89499.9218 1933.1842 0.0000 0.0000 0.0000 -75808.2299 0.0000 -75808.2299 -75808.2299 0.0000 -4443.1611 -4424.8639 329585.6008 -4443.1611 -4424.8639 LINE MINIMIZER BRACKET: DX 7.56858e-06 2.91242e-05 DU -0.00814515 0.00765616 DUDX -55.6663 31.67 367.739 PRESSURE: 1472 -4523.64 -119.35 -100.246 -119.35 -4614.05 40.5993 -100.246 40.5993 -4191.11 GPRESSURE: 1472 -4506.71 -117.396 -98.224 -117.909 -4593.56 37.7639 -100.803 47.1944 -4174.18 ENERGY: 1472 2540.6915 3595.9529 5610.7926 11.0273 -89499.9051 1933.2031 0.0000 0.0000 0.0000 -75808.2378 0.0000 -75808.2378 -75808.2378 0.0000 -4442.9325 -4424.8195 329585.6008 -4442.9325 -4424.8195 LINE MINIMIZER BRACKET: DX 7.56858e-07 2.91242e-05 DU -0.000225197 0.00765616 DUDX 22.935 31.67 367.739 PRESSURE: 1473 -4523.61 -119.341 -100.247 -119.341 -4614.01 40.5971 -100.247 40.5971 -4191.09 GPRESSURE: 1473 -4506.71 -117.389 -98.2228 -117.901 -4593.54 37.7634 -100.803 47.1942 -4174.19 ENERGY: 1473 2540.6890 3595.9508 5610.7922 11.0274 -89499.9027 1933.2052 0.0000 0.0000 0.0000 -75808.2381 0.0000 -75808.2381 -75808.2381 0.0000 -4442.9064 -4424.8140 329585.6008 -4442.9064 -4424.8140 LINE MINIMIZER REDUCING GRADIENT FROM 15648.1 TO 15.6481 PRESSURE: 1474 -4493.75 -119.622 -101.335 -119.622 -4590.65 35.8215 -101.335 35.8215 -4157.12 GPRESSURE: 1474 -4500.63 -119.18 -99.6223 -118.249 -4599.68 33.4616 -103.322 43.1945 -4165.12 ENERGY: 1474 2532.1915 3593.2684 5610.5420 10.9083 -89494.9338 1934.3966 0.0000 0.0000 0.0000 -75813.6270 0.0000 -75813.6270 -75813.6270 0.0000 -4413.8413 -4421.8095 329585.6008 -4413.8413 -4421.8095 PRESSURE: 1475 -4465.33 -119.947 -102.334 -119.947 -4568.72 31.0664 -102.334 31.0664 -4124.63 GPRESSURE: 1475 -4494.67 -121.041 -100.937 -118.672 -4605.93 29.1978 -105.773 39.2396 -4156.23 ENERGY: 1475 2526.3311 3591.4333 5610.3375 10.8487 -89489.9636 1935.8387 0.0000 0.0000 0.0000 -75815.1744 0.0000 -75815.1744 -75815.1744 0.0000 -4386.2255 -4418.9414 329585.6008 -4386.2255 -4418.9414 PRESSURE: 1476 -4412.9 -120.808 -104.065 -120.808 -4529.69 21.7214 -104.065 21.7214 -4063.88 GPRESSURE: 1476 -4483.18 -125.061 -103.331 -119.8 -4619.34 20.8715 -110.472 31.5515 -4138.79 ENERGY: 1476 2522.4996 3590.3100 5610.0662 10.9068 -89480.1517 1939.4804 0.0000 0.0000 0.0000 -75806.8887 0.0000 -75806.8887 -75806.8887 0.0000 -4335.4899 -4413.7688 329585.6008 -4335.4899 -4413.7688 LINE MINIMIZER BRACKET: DX 0.000465849 0.000931697 DU -1.54741 8.28572 DUDX -7452.91 735.075 17095.2 PRESSURE: 1477 -4468.11 -119.928 -102.233 -119.928 -4570.85 31.5384 -102.233 31.5384 -4127.79 GPRESSURE: 1477 -4495.26 -120.868 -100.806 -118.643 -4605.3 29.622 -105.526 39.6308 -4157.09 ENERGY: 1477 2526.7986 3591.5786 5610.3559 10.8520 -89490.4572 1935.6832 0.0000 0.0000 0.0000 -75815.1890 0.0000 -75815.1890 -75815.1890 0.0000 -4388.9178 -4419.2168 329585.6008 -4388.9178 -4419.2168 LINE MINIMIZER BRACKET: DX 0.000419264 4.65849e-05 DU -1.56201 0.0146037 DUDX -7452.91 -83.4857 735.075 PRESSURE: 1478 -4467.82 -119.926 -102.242 -119.926 -4570.63 31.4775 -102.242 31.4775 -4127.44 GPRESSURE: 1478 -4495.2 -120.881 -100.818 -118.641 -4605.37 29.5663 -105.551 39.5779 -4156.99 ENERGY: 1478 2526.7482 3591.5629 5610.3539 10.8516 -89490.4022 1935.6994 0.0000 0.0000 0.0000 -75815.1862 0.0000 -75815.1862 -75815.1862 0.0000 -4388.6304 -4419.1841 329585.6008 -4388.6304 -4419.1841 LINE MINIMIZER BRACKET: DX 0.000419264 4.89854e-06 DU -1.56201 0.00283486 DUDX -7452.91 -83.4857 2.62692 LINE MINIMIZER REDUCING GRADIENT FROM 11207.3 TO 11.2073 PRESSURE: 1479 -4478.88 -120.642 -100.447 -120.642 -4576.05 32.3135 -100.447 32.3135 -4135.48 GPRESSURE: 1479 -4494.46 -121.557 -100.4 -119.154 -4600.8 29.0785 -104.393 39.3365 -4151.16 ENERGY: 1479 2529.0747 3592.8395 5610.2522 10.7468 -89499.9182 1937.0686 0.0000 0.0000 0.0000 -75819.9363 0.0000 -75819.9363 -75819.9363 0.0000 -4396.8006 -4415.4729 329585.6008 -4396.8006 -4415.4729 PRESSURE: 1480 -4490.99 -121.422 -98.5147 -121.422 -4582.52 33.1406 -98.5147 33.1406 -4144.53 GPRESSURE: 1480 -4493.84 -122.304 -99.839 -119.739 -4596.33 28.5821 -103.099 39.076 -4145.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2533.0934 3594.7917 5610.1864 10.6850 -89509.4470 1938.5928 0.0000 0.0000 0.0000 -75822.0977 0.0000 -75822.0977 -75822.0977 0.0000 -4406.0114 -4411.8657 329585.6008 -4406.0114 -4411.8657 PRESSURE: 1481 -4518.17 -123.111 -94.692 -123.111 -4598.42 34.9125 -94.692 34.9125 -4165.81 GPRESSURE: 1481 -4492.79 -123.95 -98.7485 -121.067 -4587.52 27.7147 -100.544 38.6477 -4134.31 ENERGY: 1481 2546.2083 3600.7238 5610.1638 10.6901 -89528.4703 1942.1085 0.0000 0.0000 0.0000 -75818.5758 0.0000 -75818.5758 -75818.5758 0.0000 -4427.4685 -4404.8769 329585.6008 -4427.4685 -4404.8769 LINE MINIMIZER BRACKET: DX 0.000537787 0.00107557 DU -2.16135 3.5219 DUDX -6396.68 -1584.09 8051.32 PRESSURE: 1482 -4495.1 -121.706 -97.9185 -121.706 -4584.81 33.443 -97.9185 33.443 -4147.72 GPRESSURE: 1482 -4493.61 -122.58 -99.6902 -119.959 -4594.86 28.4541 -102.708 39.0224 -4143.58 ENERGY: 1482 2534.7695 3595.5742 5610.1728 10.6741 -89512.5301 1939.1233 0.0000 0.0000 0.0000 -75822.2162 0.0000 -75822.2162 -75822.2162 0.0000 -4409.2084 -4410.6829 329585.6008 -4409.2084 -4410.6829 LINE MINIMIZER BRACKET: DX 0.000175342 0.000900232 DU -0.118477 3.64038 DUDX -1584.09 -14.2156 8051.32 PRESSURE: 1483 -4497.29 -121.847 -97.6168 -121.847 -4586.03 33.5781 -97.6168 33.5781 -4149.39 GPRESSURE: 1483 -4493.53 -122.715 -99.6154 -120.07 -4594.11 28.3665 -102.51 38.9733 -4142.63 ENERGY: 1483 2535.6999 3596.0039 5610.1673 10.6703 -89514.1216 1939.4021 0.0000 0.0000 0.0000 -75822.1780 0.0000 -75822.1780 -75822.1780 0.0000 -4410.9022 -4410.0889 329585.6008 -4410.9022 -4410.0889 LINE MINIMIZER BRACKET: DX 0.000175342 9.00232e-05 DU -0.118477 0.0381971 DUDX -1584.09 -14.2156 791.881 PRESSURE: 1484 -4495.31 -121.727 -97.8892 -121.727 -4584.92 33.4627 -97.8892 33.4627 -4147.88 GPRESSURE: 1484 -4493.59 -122.6 -99.684 -119.977 -4594.77 28.4514 -102.689 39.0237 -4143.48 ENERGY: 1484 2534.8604 3595.6164 5610.1722 10.6737 -89512.6819 1939.1510 0.0000 0.0000 0.0000 -75822.2083 0.0000 -75822.2083 -75822.2083 0.0000 -4409.3678 -4410.6146 329585.6008 -4409.3678 -4410.6146 LINE MINIMIZER BRACKET: DX 0.000175342 9.00232e-06 DU -0.118477 0.00791372 DUDX -1584.09 -14.2156 66.4165 PRESSURE: 1485 -4495.13 -121.711 -97.9167 -121.711 -4584.82 33.443 -97.9167 33.443 -4147.74 GPRESSURE: 1485 -4493.61 -122.585 -99.6907 -119.964 -4594.85 28.452 -102.707 39.0206 -4143.57 ENERGY: 1485 2534.7786 3595.5784 5610.1728 10.6741 -89512.5484 1939.1260 0.0000 0.0000 0.0000 -75822.2185 0.0000 -75822.2185 -75822.2185 0.0000 -4409.2279 -4410.6797 329585.6008 -4409.2279 -4410.6797 LINE MINIMIZER BRACKET: DX 9.00232e-07 8.10209e-06 DU -0.00230497 0.0102187 DUDX -14.2156 -6.13825 66.4165 LINE MINIMIZER REDUCING GRADIENT FROM 10303.4 TO 10.3034 PRESSURE: 1486 -4512.38 -120.841 -99.1304 -120.841 -4601.94 34.8763 -99.1304 34.8763 -4166.59 GPRESSURE: 1486 -4497.01 -121.693 -99.7677 -118.617 -4596.78 29.4976 -101.519 39.9519 -4151.09 ENERGY: 1486 2539.3864 3596.7673 5610.0918 10.6500 -89524.0039 1940.4887 0.0000 0.0000 0.0000 -75826.6197 0.0000 -75826.6197 -75826.6197 0.0000 -4426.9704 -4414.9566 329585.6008 -4426.9704 -4414.9566 PRESSURE: 1487 -4530.39 -120.008 -100.343 -120.008 -4619.8 36.2091 -100.343 36.2091 -4186.3 GPRESSURE: 1487 -4500.36 -120.84 -99.8208 -117.302 -4598.66 30.459 -100.306 40.7947 -4158.69 ENERGY: 1487 2545.4710 3598.5167 5610.0392 10.6661 -89535.3765 1941.9646 0.0000 0.0000 0.0000 -75828.7188 0.0000 -75828.7188 -75828.7188 0.0000 -4445.4990 -4419.2363 329585.6008 -4445.4990 -4419.2363 PRESSURE: 1488 -4569.46 -118.329 -102.657 -118.329 -4658.37 38.8532 -102.657 38.8532 -4228.62 GPRESSURE: 1488 -4507.75 -119.147 -99.745 -114.668 -4602.94 32.3923 -97.7039 42.4996 -4174.44 ENERGY: 1488 2562.0727 3603.6970 5610.0239 10.8177 -89558.3600 1945.2591 0.0000 0.0000 0.0000 -75826.4896 0.0000 -75826.4896 -75826.4896 0.0000 -4485.4827 -4428.3783 329585.6008 -4485.4827 -4428.3783 LINE MINIMIZER BRACKET: DX 0.00053148 0.00106296 DU -2.09915 2.22922 DUDX -6157.58 -2007.88 6303.84 PRESSURE: 1489 -4539.64 -119.576 -100.909 -119.576 -4628.89 36.8815 -100.909 36.8815 -4196.36 GPRESSURE: 1489 -4502.15 -120.401 -99.8099 -116.639 -4599.65 30.9548 -99.6812 41.2326 -4162.54 ENERGY: 1489 2548.9851 3599.5765 5610.0241 10.6886 -89541.0074 1942.7279 0.0000 0.0000 0.0000 -75829.0051 0.0000 -75829.0051 -75829.0051 0.0000 -4454.9634 -4421.4479 329585.6008 -4454.9634 -4421.4479 LINE MINIMIZER BRACKET: DX 0.00025996 0.000803001 DU -0.286306 2.51552 DUDX -2007.88 23.2504 6303.84 PRESSURE: 1490 -4538.71 -119.608 -100.867 -119.608 -4627.96 36.814 -100.867 36.814 -4195.34 GPRESSURE: 1490 -4501.97 -120.434 -99.826 -116.694 -4599.54 30.9043 -99.759 41.1875 -4162.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2548.6178 3599.4645 5610.0253 10.6859 -89540.4411 1942.6504 0.0000 0.0000 0.0000 -75828.9972 0.0000 -75828.9972 -75828.9972 0.0000 -4454.0036 -4421.2224 329585.6008 -4454.0036 -4421.2224 LINE MINIMIZER BRACKET: DX 2.5996e-05 0.000803001 DU -0.00796509 2.51552 DUDX -179.877 23.2504 6303.84 PRESSURE: 1491 -4539.54 -119.579 -100.911 -119.579 -4628.79 36.872 -100.911 36.872 -4196.26 GPRESSURE: 1491 -4502.13 -120.404 -99.817 -116.644 -4599.64 30.9468 -99.695 41.2253 -4162.5 ENERGY: 1491 2548.9482 3599.5653 5610.0242 10.6883 -89540.9478 1942.7202 0.0000 0.0000 0.0000 -75829.0016 0.0000 -75829.0016 -75829.0016 0.0000 -4454.8638 -4421.4220 329585.6008 -4454.8638 -4421.4220 LINE MINIMIZER BRACKET: DX 2.5996e-06 0.000803001 DU -0.00351235 2.51552 DUDX 2.92297 23.2504 6303.84 PRESSURE: 1492 -4539.64 -119.576 -100.909 -119.576 -4628.89 36.8815 -100.909 36.8815 -4196.36 GPRESSURE: 1492 -4502.15 -120.401 -99.8099 -116.639 -4599.65 30.9548 -99.6812 41.2326 -4162.54 ENERGY: 1492 2548.9851 3599.5765 5610.0241 10.6886 -89541.0074 1942.7279 0.0000 0.0000 0.0000 -75829.0051 0.0000 -75829.0051 -75829.0051 0.0000 -4454.9634 -4421.4479 329585.6008 -4454.9634 -4421.4479 LINE MINIMIZER REDUCING GRADIENT FROM 12393.8 TO 12.3938 PRESSURE: 1493 -4529.66 -120.192 -99.6941 -120.192 -4617.66 36.964 -99.6941 36.964 -4173.66 GPRESSURE: 1493 -4503.63 -122.193 -97.888 -118.008 -4597.95 30.9865 -97.7081 41.1502 -4154.82 ENERGY: 1493 2545.1006 3598.6762 5609.9503 10.7306 -89541.0088 1942.9974 0.0000 0.0000 0.0000 -75833.5536 0.0000 -75833.5536 -75833.5536 0.0000 -4440.3265 -4418.8006 329585.6008 -4440.3265 -4418.8006 PRESSURE: 1494 -4520.58 -120.776 -98.4725 -120.776 -4607.46 36.9956 -98.4725 36.9956 -4151.98 GPRESSURE: 1494 -4505.1 -123.975 -95.936 -119.361 -4596.4 30.9673 -95.7057 41.008 -4147.21 ENERGY: 1494 2543.0230 3598.3792 5609.9088 10.8180 -89540.9726 1943.4027 0.0000 0.0000 0.0000 -75835.4408 0.0000 -75835.4408 -75835.4408 0.0000 -4426.6750 -4416.2353 329585.6008 -4426.6750 -4416.2353 PRESSURE: 1495 -4505.7 -121.849 -95.8148 -121.849 -4590.06 37.1531 -95.8148 37.1531 -4111.93 GPRESSURE: 1495 -4508.63 -127.5 -91.7333 -122.018 -4593.57 31.0104 -91.3872 40.7859 -4132.56 ENERGY: 1495 2544.2863 3599.5942 5609.9211 11.1248 -89540.9885 1944.6244 0.0000 0.0000 0.0000 -75831.4377 0.0000 -75831.4377 -75831.4377 0.0000 -4402.5599 -4411.5885 329585.6008 -4402.5599 -4411.5885 LINE MINIMIZER BRACKET: DX 0.000468586 0.000937173 DU -1.88716 4.00311 DUDX -6825.84 -1261.18 9859.88 PRESSURE: 1496 -4518.69 -120.895 -98.1881 -120.895 -4605.28 37.0284 -98.1881 37.0284 -4147.2 GPRESSURE: 1496 -4505.49 -124.369 -95.4843 -119.659 -4596.06 30.9851 -95.2405 40.9978 -4145.5 ENERGY: 1496 2542.8022 3598.3959 5609.9038 10.8442 -89540.9785 1943.5142 0.0000 0.0000 0.0000 -75835.5180 0.0000 -75835.5180 -75835.5180 0.0000 -4423.7236 -4415.6845 329585.6008 -4423.7236 -4415.6845 LINE MINIMIZER BRACKET: DX 0.000106815 0.000830358 DU -0.077224 4.08033 DUDX -1261.18 6.94807 9859.88 LINE MINIMIZER REDUCING GRADIENT FROM 12478.2 TO 12.4782 PRESSURE: 1497 -4501.07 -118.881 -95.9527 -118.881 -4589.42 35.5263 -95.9527 35.5263 -4137.2 GPRESSURE: 1497 -4506.5 -123.499 -93.668 -118.72 -4597.33 28.4457 -93.8902 38.2786 -4149.59 ENERGY: 1497 2534.5962 3597.4623 5609.7742 10.9735 -89536.9632 1944.0076 0.0000 0.0000 0.0000 -75840.1496 0.0000 -75840.1496 -75840.1496 0.0000 -4409.2290 -4417.8059 329585.6008 -4409.2290 -4417.8059 PRESSURE: 1498 -4484.59 -116.834 -93.688 -116.834 -4574.54 34.0531 -93.688 34.0531 -4128.22 GPRESSURE: 1498 -4507.75 -122.609 -91.7891 -117.759 -4598.69 25.9485 -92.4706 35.6101 -4153.78 ENERGY: 1498 2527.8900 3597.0570 5609.6768 11.1539 -89533.0010 1944.6352 0.0000 0.0000 0.0000 -75842.5880 0.0000 -75842.5880 -75842.5880 0.0000 -4395.7813 -4420.0741 329585.6008 -4395.7813 -4420.0741 PRESSURE: 1499 -4454.51 -112.731 -89.196 -112.731 -4547.72 31.1656 -89.196 31.1656 -4113.26 GPRESSURE: 1499 -4510.42 -120.89 -87.956 -115.869 -4601.68 21.0789 -89.5535 30.3849 -4162.44 ENERGY: 1499 2518.9810 3597.8308 5609.5786 11.6686 -89525.0717 1946.2978 0.0000 0.0000 0.0000 -75840.7149 0.0000 -75840.7149 -75840.7149 0.0000 -4371.8315 -4424.8481 329585.6008 -4371.8315 -4424.8481 LINE MINIMIZER BRACKET: DX 0.000460432 0.000920863 DU -2.43843 1.87312 DUDX -7647.25 -2812.75 6868.66 PRESSURE: 1500 -4475.34 -115.639 -92.396 -115.639 -4566.3 33.2222 -92.396 33.2222 -4123.4 GPRESSURE: 1500 -4508.37 -122.099 -90.7024 -117.201 -4599.47 24.5354 -91.6508 34.0932 -4156.19 TIMING: 1500 CPU: 589.302, 0.388472/step Wall: 589.302, 0.388472/step, 0.269772 hours remaining, 2553.117188 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 2524.6863 3597.0641 5609.6350 11.2821 -89530.6311 1945.0615 0.0000 0.0000 0.0000 -75842.9021 0.0000 -75842.9021 -75842.9021 0.0000 -4388.3460 -4421.3447 329585.6008 -4388.3460 -4421.3447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER BRACKET: DX 0.000267201 0.000653663 DU -0.314098 2.18721 DUDX -2812.75 -5.66168 6868.66 LINE MINIMIZER REDUCING GRADIENT FROM 13316.2 TO 13.3162 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 0.033 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4483.42 -112.664 -92.6082 -112.664 -4579.63 35.2534 -92.6082 35.2534 -4134.8 GPRESSURE: 1501 -4507.82 -117.723 -91.8714 -112.949 -4603.46 26.73 -92.9043 35.479 -4158.5 ENERGY: 1501 2526.7198 3597.1698 5609.3641 11.3362 -89538.3946 1945.9426 0.0000 0.0000 0.0000 -75847.8620 0.0000 -75847.8620 -75847.8620 0.0000 -4399.2814 -4423.2591 329585.6008 -4399.2814 -4423.2591 PRESSURE: 1502 -4492.41 -109.755 -92.9013 -109.755 -4593.91 37.2627 -92.9013 37.2627 -4147.2 GPRESSURE: 1502 -4507.24 -113.434 -93.0974 -108.768 -4607.48 28.9391 -94.1999 36.8724 -4160.88 ENERGY: 1502 2529.9710 3597.6859 5609.1222 11.4293 -89546.1575 1946.9561 0.0000 0.0000 0.0000 -75850.9931 0.0000 -75850.9931 -75850.9931 0.0000 -4411.1733 -4425.1990 329585.6008 -4411.1733 -4425.1990 PRESSURE: 1503 -4513.18 -103.992 -93.3552 -103.992 -4625.05 41.1084 -93.3552 41.1084 -4175.13 GPRESSURE: 1503 -4506.05 -104.97 -95.3507 -100.498 -4615.36 33.2637 -96.59 39.5651 -4165.94 ENERGY: 1503 2540.1331 3599.9504 5608.7231 11.7321 -89561.6499 1949.3860 0.0000 0.0000 0.0000 -75851.7253 0.0000 -75851.7253 -75851.7253 0.0000 -4437.7852 -4429.1153 329585.6008 -4437.7852 -4429.1153 PRESSURE: 1504 -4566.31 -92.2354 -94.2821 -92.2354 -4699.14 48.2194 -94.2821 48.2194 -4243.48 GPRESSURE: 1504 -4504 -88.0305 -99.6168 -83.853 -4631.93 41.6773 -101.081 44.6916 -4177.28 ENERGY: 1504 2575.1604 3609.4186 5608.2471 12.8067 -89593.0886 1955.9073 0.0000 0.0000 0.0000 -75831.5487 0.0000 -75831.5487 -75831.5487 0.0000 -4502.9772 -4437.7323 329585.6008 -4502.9772 -4437.7323 LINE MINIMIZER BRACKET: DX 0.000871645 0.00174329 DU -0.732182 20.1766 DUDX -5037.31 3270.5 20009.1 PRESSURE: 1505 -4504.65 -106.286 -93.1966 -106.286 -4612.31 39.5934 -93.1966 39.5934 -4163.59 GPRESSURE: 1505 -4506.71 -108.332 -94.486 -103.786 -4612.3 31.5454 -95.6771 38.4961 -4163.95 ENERGY: 1505 2535.5053 3598.8526 5608.8685 11.5930 -89555.5793 1948.3544 0.0000 0.0000 0.0000 -75852.4057 0.0000 -75852.4057 -75852.4057 0.0000 -4426.8496 -4427.6555 329585.6008 -4426.8496 -4427.6555 LINE MINIMIZER BRACKET: DX 0.000524885 0.00034676 DU -1.41253 0.680348 DUDX -5037.31 -38.859 3270.5 PRESSURE: 1506 -4505.47 -106.072 -93.2254 -106.072 -4613.53 39.7425 -93.2254 39.7425 -4164.71 GPRESSURE: 1506 -4506.63 -108.012 -94.5862 -103.472 -4612.59 31.7146 -95.7816 38.5992 -4164.14 ENERGY: 1506 2535.9332 3598.9506 5608.8532 11.6058 -89556.1760 1948.4537 0.0000 0.0000 0.0000 -75852.3795 0.0000 -75852.3795 -75852.3795 0.0000 -4427.9038 -4427.7894 329585.6008 -4427.9038 -4427.7894 LINE MINIMIZER BRACKET: DX 0.000524885 3.4676e-05 DU -1.41253 0.0261099 DUDX -5037.31 -38.859 291.852 PRESSURE: 1507 -4504.74 -106.265 -93.1972 -106.265 -4612.43 39.6087 -93.1972 39.6087 -4163.71 GPRESSURE: 1507 -4506.71 -108.301 -94.4937 -103.755 -4612.33 31.5625 -95.685 38.5066 -4163.97 ENERGY: 1507 2535.5477 3598.8623 5608.8670 11.5942 -89555.6401 1948.3643 0.0000 0.0000 0.0000 -75852.4046 0.0000 -75852.4046 -75852.4046 0.0000 -4426.9560 -4427.6701 329585.6008 -4426.9560 -4427.6701 LINE MINIMIZER BRACKET: DX 0.000524885 3.4676e-06 DU -1.41253 0.00102162 DUDX -5037.31 -38.859 -5.78372 PRESSURE: 1508 -4504.65 -106.286 -93.1966 -106.286 -4612.31 39.5934 -93.1966 39.5934 -4163.59 GPRESSURE: 1508 -4506.71 -108.332 -94.486 -103.786 -4612.3 31.5454 -95.6771 38.4961 -4163.95 ENERGY: 1508 2535.5053 3598.8526 5608.8685 11.5930 -89555.5793 1948.3544 0.0000 0.0000 0.0000 -75852.4057 0.0000 -75852.4057 -75852.4057 0.0000 -4426.8496 -4427.6555 329585.6008 -4426.8496 -4427.6555 LINE MINIMIZER REDUCING GRADIENT FROM 14302.2 TO 14.3022 PRESSURE: 1509 -4548.15 -114.234 -94.3434 -114.234 -4635.14 36.7509 -94.3434 36.7509 -4192.72 GPRESSURE: 1509 -4518.85 -112.132 -95.382 -107.905 -4607.89 30.8762 -94.4995 37.0394 -4167.24 ENERGY: 1509 2545.9025 3599.9450 5608.4828 11.2726 -89575.5748 1950.6649 0.0000 0.0000 0.0000 -75859.3069 0.0000 -75859.3069 -75859.3069 0.0000 -4458.6703 -4431.3254 329585.6008 -4458.6703 -4431.3254 PRESSURE: 1510 -4596.27 -122.406 -95.3583 -122.406 -4662.45 33.8982 -95.3583 33.8982 -4226.46 GPRESSURE: 1510 -4531.63 -116.212 -96.0087 -112.284 -4604.09 30.291 -93.0734 35.6902 -4171.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2563.0853 3603.2324 5608.2143 11.1203 -89595.7753 1953.5491 0.0000 0.0000 0.0000 -75856.5739 0.0000 -75856.5739 -75856.5739 0.0000 -4495.0570 -4435.6451 329585.6008 -4495.0570 -4435.6451 LINE MINIMIZER BRACKET: DX 0.00082712 0.00082712 DU -6.90127 2.73303 DUDX -14302.2 -2552.53 9231.83 PRESSURE: 1511 -4558.17 -115.992 -94.5679 -115.992 -4640.66 36.1521 -94.5679 36.1521 -4199.66 GPRESSURE: 1511 -4521.51 -112.996 -95.534 -108.833 -4606.95 30.7621 -94.2026 36.7577 -4168.03 ENERGY: 1511 2549.0684 3600.4741 5608.4143 11.2252 -89579.9177 1951.2440 0.0000 0.0000 0.0000 -75859.4918 0.0000 -75859.4918 -75859.4918 0.0000 -4466.1621 -4432.1640 329585.6008 -4466.1621 -4432.1640 LINE MINIMIZER BRACKET: DX 0.000180239 0.000646881 DU -0.184868 2.9179 DUDX -2552.53 12.4505 9231.83 LINE MINIMIZER REDUCING GRADIENT FROM 12620.4 TO 12.6204 PRESSURE: 1512 -4541.06 -113.685 -95.6627 -113.685 -4633.67 33.1927 -95.6627 33.1927 -4193.46 GPRESSURE: 1512 -4512.5 -110.822 -96.4655 -108.273 -4609.79 28.5201 -94.2371 34.6416 -4168.85 ENERGY: 1512 2545.2506 3598.8954 5608.2976 10.9702 -89578.7917 1951.5577 0.0000 0.0000 0.0000 -75863.8201 0.0000 -75863.8201 -75863.8201 0.0000 -4456.0651 -4430.3813 329585.6008 -4456.0651 -4430.3813 PRESSURE: 1513 -4524.95 -111.465 -96.8458 -111.465 -4627.66 30.1887 -96.8458 30.1887 -4188.04 GPRESSURE: 1513 -4503.61 -108.767 -97.4781 -107.83 -4612.76 26.2711 -94.346 32.5284 -4169.61 ENERGY: 1513 2543.0514 3597.8273 5608.2190 10.7877 -89577.6110 1951.9904 0.0000 0.0000 0.0000 -75865.7352 0.0000 -75865.7352 -75865.7352 0.0000 -4446.8813 -4428.6603 329585.6008 -4446.8813 -4428.6603 PRESSURE: 1514 -4495.63 -107.237 -99.06 -107.237 -4618.98 24.1962 -99.06 24.1962 -4180.17 GPRESSURE: 1514 -4486.17 -104.966 -99.3395 -107.227 -4619.51 21.9229 -94.3976 28.4529 -4171.6 ENERGY: 1514 2543.5129 3597.2232 5608.1768 10.6424 -89575.3778 1953.2188 0.0000 0.0000 0.0000 -75862.6036 0.0000 -75862.6036 -75862.6036 0.0000 -4431.5904 -4425.7611 329585.6008 -4431.5904 -4425.7611 LINE MINIMIZER BRACKET: DX 0.000430861 0.000861723 DU -1.91511 3.13166 DUDX -7206.4 -1784.5 9086.71 PRESSURE: 1515 -4519.85 -110.768 -97.2065 -110.768 -4626.01 29.2355 -97.2065 29.2355 -4186.48 GPRESSURE: 1515 -4500.71 -108.133 -97.7835 -107.723 -4613.89 25.5745 -94.3525 31.8762 -4169.91 ENERGY: 1515 2542.6816 3597.5873 5608.2014 10.7435 -89577.2614 1952.1592 0.0000 0.0000 0.0000 -75865.8884 0.0000 -75865.8884 -75865.8884 0.0000 -4444.1167 -4428.1699 329585.6008 -4444.1167 -4428.1699 LINE MINIMIZER BRACKET: DX 0.000141893 0.00071983 DU -0.153127 3.28479 DUDX -1784.5 2.48456 9086.71 LINE MINIMIZER REDUCING GRADIENT FROM 12428.8 TO 12.4288 PRESSURE: 1516 -4504.99 -110.897 -96.1587 -110.897 -4601.7 35.0207 -96.1587 35.0207 -4167.18 GPRESSURE: 1516 -4504.24 -109.211 -97.2335 -111.162 -4606.57 32.192 -93.8949 37.8637 -4167.05 ENERGY: 1516 2536.5759 3595.4520 5608.0378 10.5940 -89573.0337 1952.2898 0.0000 0.0000 0.0000 -75870.0841 0.0000 -75870.0841 -75870.0841 0.0000 -4424.6238 -4425.9515 329585.6008 -4424.6238 -4425.9515 PRESSURE: 1517 -4491.15 -111.197 -95.0518 -111.197 -4578.38 40.9508 -95.0518 40.9508 -4148.87 GPRESSURE: 1517 -4507.95 -110.471 -96.6237 -114.761 -4599.44 38.9885 -93.3677 44.0277 -4164.37 ENERGY: 1517 2531.9027 3593.8291 5607.8992 10.4847 -89568.8835 1952.5319 0.0000 0.0000 0.0000 -75872.2359 0.0000 -75872.2359 -75872.2359 0.0000 -4406.1325 -4423.9185 329585.6008 -4406.1325 -4423.9185 PRESSURE: 1518 -4465.97 -111.796 -92.714 -111.796 -4534.25 52.5892 -92.714 52.5892 -4115.16 GPRESSURE: 1518 -4515.36 -113.021 -95.2826 -121.952 -4585.25 52.4344 -92.1661 56.2184 -4159.5 ENERGY: 1518 2526.8459 3592.1221 5607.6967 10.3871 -89560.5111 1953.3572 0.0000 0.0000 0.0000 -75870.1021 0.0000 -75870.1021 -75870.1021 0.0000 -4371.7927 -4420.0369 329585.6008 -4371.7927 -4420.0369 LINE MINIMIZER BRACKET: DX 0.000422833 0.000845666 DU -2.15179 2.13383 DUDX -7474.25 -2519.04 7396.64 PRESSURE: 1519 -4484.56 -111.35 -94.4617 -111.35 -4566.97 43.8306 -94.4617 43.8306 -4140.12 GPRESSURE: 1519 -4509.82 -111.108 -96.2843 -116.564 -4595.81 42.3107 -93.0652 47.0351 -4163.12 ENERGY: 1519 2530.1040 3593.2103 5607.8393 10.4451 -89566.7939 1952.6951 0.0000 0.0000 0.0000 -75872.5000 0.0000 -75872.5000 -75872.5000 0.0000 -4397.2165 -4422.9170 329585.6008 -4397.2165 -4422.9170 LINE MINIMIZER BRACKET: DX 0.00021124 0.000634426 DU -0.264091 2.39792 DUDX -2519.04 -43.0328 7396.64 PRESSURE: 1520 -4482.63 -111.374 -94.2883 -111.374 -4563.62 44.6919 -94.2883 44.6919 -4137.57 GPRESSURE: 1520 -4510.39 -111.277 -96.1854 -117.081 -4594.76 43.3035 -92.977 47.9352 -4162.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2529.6335 3593.0495 5607.8225 10.4352 -89566.1875 1952.7496 0.0000 0.0000 0.0000 -75872.4971 0.0000 -75872.4971 -75872.4971 0.0000 -4394.6077 -4422.6465 329585.6008 -4394.6077 -4422.6465 LINE MINIMIZER BRACKET: DX 0.00021124 6.34426e-05 DU -0.264091 0.00290633 DUDX -2519.04 -43.0328 700.597 PRESSURE: 1521 -4484.09 -111.366 -94.4291 -111.366 -4566.16 44.0416 -94.4291 44.0416 -4139.49 GPRESSURE: 1521 -4509.95 -111.159 -96.2709 -116.699 -4595.55 42.554 -93.0534 47.2559 -4163.03 ENERGY: 1521 2529.9871 3593.1703 5607.8352 10.4427 -89566.6433 1952.7080 0.0000 0.0000 0.0000 -75872.5000 0.0000 -75872.5000 -75872.5000 0.0000 -4396.5784 -4422.8474 329585.6008 -4396.5784 -4422.8474 LINE MINIMIZER BRACKET: DX 0.00021124 1.53648e-05 DU -0.264091 1.58606e-05 DUDX -2519.04 -43.0328 137.012 LINE MINIMIZER REDUCING GRADIENT FROM 11837.4 TO 11.8374 PRESSURE: 1522 -4488.58 -109.67 -94.959 -109.67 -4572.34 43.5522 -94.959 43.5522 -4138.91 GPRESSURE: 1522 -4511.51 -109.1 -96.9953 -114.921 -4597.3 42.5874 -93.6971 46.652 -4157.81 ENERGY: 1522 2531.2172 3592.7393 5607.6212 10.3674 -89571.1073 1952.5168 0.0000 0.0000 0.0000 -75876.6454 0.0000 -75876.6454 -75876.6454 0.0000 -4399.9424 -4422.2097 329585.6008 -4399.9424 -4422.2097 PRESSURE: 1523 -4493.87 -108.053 -95.4802 -108.053 -4579.26 42.8922 -95.4802 42.8922 -4139.04 GPRESSURE: 1523 -4513.09 -107.123 -97.7158 -113.217 -4599.02 42.4792 -94.345 45.893 -4152.54 ENERGY: 1523 2533.5768 3592.7371 5607.4342 10.3143 -89575.5043 1952.4229 0.0000 0.0000 0.0000 -75879.0190 0.0000 -75879.0190 -75879.0190 0.0000 -4404.0588 -4421.5479 329585.6008 -4404.0588 -4421.5479 PRESSURE: 1524 -4507.2 -104.718 -96.3923 -104.718 -4595.81 41.4064 -96.3923 41.4064 -4142.3 GPRESSURE: 1524 -4516.59 -103.089 -99.0367 -109.706 -4602.84 42.153 -95.5069 44.2807 -4142.7 ENERGY: 1524 2541.6847 3594.0197 5607.1399 10.2746 -89584.5761 1952.5338 0.0000 0.0000 0.0000 -75878.9235 0.0000 -75878.9235 -75878.9235 0.0000 -4415.1055 -4420.7087 329585.6008 -4415.1055 -4420.7087 LINE MINIMIZER BRACKET: DX 0.000421599 0.000843197 DU -2.3736 0.0955073 DUDX -7851.16 -3861.76 4131.05 PRESSURE: 1525 -4499.99 -106.449 -95.9559 -106.449 -4586.85 42.1832 -95.9559 42.1832 -4140.25 GPRESSURE: 1525 -4514.83 -105.176 -98.3873 -111.529 -4600.82 42.3203 -94.9371 45.1101 -4147.76 ENERGY: 1525 2536.9509 3593.1457 5607.2780 10.2839 -89579.9287 1952.4265 0.0000 0.0000 0.0000 -75879.8436 0.0000 -75879.8436 -75879.8436 0.0000 -4409.0316 -4421.1338 329585.6008 -4409.0316 -4421.1338 LINE MINIMIZER BRACKET: DX 0.000409585 0.000433612 DU -0.824617 0.920125 DUDX -3861.76 18.2138 4131.05 PRESSURE: 1526 -4499.39 -106.618 -95.9214 -106.618 -4586.1 42.2667 -95.9214 42.2667 -4140.12 GPRESSURE: 1526 -4514.69 -105.378 -98.3339 -111.706 -4600.67 42.3483 -94.8906 45.2001 -4148.26 ENERGY: 1526 2536.5655 3593.0867 5607.2925 10.2860 -89579.5180 1952.4219 0.0000 0.0000 0.0000 -75879.8654 0.0000 -75879.8654 -75879.8654 0.0000 -4408.5364 -4421.2090 329585.6008 -4408.5364 -4421.2090 LINE MINIMIZER BRACKET: DX 0.000368627 4.09585e-05 DU -0.846396 0.0217786 DUDX -3861.76 -369.919 18.2138 PRESSURE: 1527 -4499.5 -106.579 -95.9314 -106.579 -4586.24 42.2424 -95.9314 42.2424 -4140.14 GPRESSURE: 1527 -4514.71 -105.332 -98.3483 -111.665 -4600.69 42.335 -94.9032 45.1743 -4148.15 ENERGY: 1527 2536.6437 3593.0984 5607.2895 10.2855 -89579.5946 1952.4228 0.0000 0.0000 0.0000 -75879.8547 0.0000 -75879.8547 -75879.8547 0.0000 -4408.6283 -4421.1850 329585.6008 -4408.6283 -4421.1850 LINE MINIMIZER BRACKET: DX 0.000368627 8.40207e-06 DU -0.846396 0.0107503 DUDX -3861.76 -369.919 -290.278 PRESSURE: 1528 -4499.39 -106.618 -95.9214 -106.618 -4586.1 42.2667 -95.9214 42.2667 -4140.12 GPRESSURE: 1528 -4514.69 -105.378 -98.3339 -111.706 -4600.67 42.3483 -94.8906 45.2001 -4148.26 ENERGY: 1528 2536.5655 3593.0867 5607.2925 10.2860 -89579.5180 1952.4219 0.0000 0.0000 0.0000 -75879.8654 0.0000 -75879.8654 -75879.8654 0.0000 -4408.5364 -4421.2090 329585.6008 -4408.5364 -4421.2090 LINE MINIMIZER REDUCING GRADIENT FROM 11324.3 TO 11.3243 PRESSURE: 1529 -4517.02 -108.55 -94.749 -108.55 -4604.16 43.0981 -94.749 43.0981 -4156.2 GPRESSURE: 1529 -4516.72 -106.219 -96.6437 -112.731 -4605.11 42.5518 -94.5747 44.7473 -4149.75 ENERGY: 1529 2540.4465 3593.9377 5607.1763 10.3113 -89587.7617 1952.0074 0.0000 0.0000 0.0000 -75883.8825 0.0000 -75883.8825 -75883.8825 0.0000 -4425.7934 -4423.8572 329585.6008 -4425.7934 -4423.8572 PRESSURE: 1530 -4535.68 -110.478 -93.6076 -110.478 -4623.02 43.8413 -93.6076 43.8413 -4173.15 GPRESSURE: 1530 -4519.03 -107.065 -94.9911 -113.76 -4609.62 42.6877 -94.2992 44.2354 -4151.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2545.3415 3595.1832 5607.0913 10.3941 -89596.1114 1951.6847 0.0000 0.0000 0.0000 -75886.4167 0.0000 -75886.4167 -75886.4167 0.0000 -4443.9506 -4426.6806 329585.6008 -4443.9506 -4426.6806 PRESSURE: 1531 -4575.45 -114.412 -91.1508 -114.412 -4663.03 45.3059 -91.1508 45.3059 -4209.27 GPRESSURE: 1531 -4523.9 -108.861 -91.5527 -115.904 -4618.79 43.035 -93.6048 43.2699 -4154.75 ENERGY: 1531 2558.1800 3598.8571 5607.0150 10.7349 -89612.8049 1951.3202 0.0000 0.0000 0.0000 -75886.6976 0.0000 -75886.6976 -75886.6976 0.0000 -4482.5819 -4432.4805 329585.6008 -4482.5819 -4432.4805 PRESSURE: 1532 -4664.95 -122.394 -85.934 -122.394 -4752.03 48.1604 -85.934 48.1604 -4290.94 GPRESSURE: 1532 -4534.76 -112.67 -84.4918 -120.366 -4637.48 43.987 -92.0224 41.6198 -4162.34 ENERGY: 1532 2596.1089 3610.9360 5607.2363 12.1374 -89646.3612 1951.7634 0.0000 0.0000 0.0000 -75868.1792 0.0000 -75868.1792 -75868.1792 0.0000 -4569.3049 -4444.8609 329585.6008 -4569.3049 -4444.8609 LINE MINIMIZER BRACKET: DX 0.000858179 0.00171636 DU -0.280892 18.5184 DUDX -4005.84 3351.22 18200.6 PRESSURE: 1533 -4556.92 -112.605 -92.24 -112.605 -4644.47 44.6165 -92.24 44.6165 -4192.45 GPRESSURE: 1533 -4521.63 -108.024 -93.0805 -114.911 -4614.64 42.8409 -93.8845 43.6738 -4153.21 ENERGY: 1533 2551.8272 3596.9880 5607.0343 10.5504 -89605.2127 1951.4392 0.0000 0.0000 0.0000 -75887.3735 0.0000 -75887.3735 -75887.3735 0.0000 -4464.6150 -4429.8264 329585.6008 -4464.6150 -4429.8264 LINE MINIMIZER BRACKET: DX 0.00046727 0.00039091 DU -0.956812 0.675919 DUDX -4005.84 -4.733 3351.22 LINE MINIMIZER REDUCING GRADIENT FROM 10864.6 TO 10.8646 PRESSURE: 1534 -4541.76 -106.1 -95.4595 -106.1 -4627.6 42.361 -95.4595 42.361 -4165.04 GPRESSURE: 1534 -4521.57 -99.7606 -93.2123 -108.062 -4614.06 41.7099 -96.5388 39.1594 -4146.96 ENERGY: 1534 2545.1837 3595.1472 5606.6319 10.7605 -89601.3367 1950.4870 0.0000 0.0000 0.0000 -75893.1263 0.0000 -75893.1263 -75893.1263 0.0000 -4444.8016 -4427.5289 329585.6008 -4444.8016 -4427.5289 PRESSURE: 1535 -4529.58 -99.5686 -98.731 -99.5686 -4613.72 40.1601 -98.731 40.1601 -4141.01 GPRESSURE: 1535 -4521.72 -91.4971 -93.3692 -101.2 -4613.7 40.6738 -99.2476 34.7439 -4141.4 ENERGY: 1535 2543.1245 3594.9459 5606.3162 11.0910 -89597.4534 1949.8882 0.0000 0.0000 0.0000 -75892.0876 0.0000 -75892.0876 -75892.0876 0.0000 -4428.1035 -4425.6096 329585.6008 -4428.1035 -4425.6096 LINE MINIMIZER BRACKET: DX 0.000841547 0.000841547 DU -5.7528 1.03878 DUDX -10864.6 -2864.5 5140.97 PRESSURE: 1536 -4537.12 -103.843 -96.5911 -103.843 -4622.4 41.5608 -96.5911 41.5608 -4156.26 GPRESSURE: 1536 -4521.55 -96.8952 -93.2573 -105.69 -4613.89 41.3105 -97.4735 37.581 -4144.93 ENERGY: 1536 2543.9434 3594.8908 5606.5116 10.8624 -89599.9628 1950.2370 0.0000 0.0000 0.0000 -75893.5176 0.0000 -75893.5176 -75893.5176 0.0000 -4438.5924 -4426.7929 329585.6008 -4438.5924 -4426.7929 LINE MINIMIZER BRACKET: DX 0.000294058 0.000547489 DU -0.391272 1.43006 DUDX -2864.5 -68.1264 5140.97 PRESSURE: 1537 -4536.35 -103.413 -96.8217 -103.413 -4621.48 41.4206 -96.8217 41.4206 -4154.68 GPRESSURE: 1537 -4521.6 -96.3518 -93.2863 -105.237 -4613.88 41.2479 -97.6654 37.2966 -4144.58 ENERGY: 1537 2543.7742 3594.8651 5606.4904 10.8830 -89599.7294 1950.1953 0.0000 0.0000 0.0000 -75893.5214 0.0000 -75893.5214 -75893.5214 0.0000 -4437.5049 -4426.6881 329585.6008 -4437.5049 -4426.6881 LINE MINIMIZER BRACKET: DX 5.47489e-05 0.00049274 DU -0.00382782 1.43388 DUDX -68.1264 452.465 5140.97 PRESSURE: 1538 -4536.69 -103.599 -96.716 -103.599 -4621.88 41.4902 -96.716 41.4902 -4155.35 GPRESSURE: 1538 -4521.58 -96.5867 -93.2677 -105.432 -4613.89 41.2845 -97.5766 37.4286 -4144.72 ENERGY: 1538 2543.8451 3594.8754 5606.4996 10.8740 -89599.8296 1950.2132 0.0000 0.0000 0.0000 -75893.5224 0.0000 -75893.5224 -75893.5224 0.0000 -4437.9732 -4426.7320 329585.6008 -4437.9732 -4426.7320 LINE MINIMIZER BRACKET: DX 3.10383e-05 2.37106e-05 DU -0.00477538 0.00094756 DUDX -68.1264 227.021 452.465 PRESSURE: 1539 -4536.81 -103.67 -96.6754 -103.67 -4622.04 41.5204 -96.6754 41.5204 -4155.61 GPRESSURE: 1539 -4521.56 -96.6769 -93.2618 -105.507 -4613.9 41.3013 -97.5425 37.4832 -4144.77 ENERGY: 1539 2543.8737 3594.8797 5606.5031 10.8705 -89599.8636 1950.2202 0.0000 0.0000 0.0000 -75893.5163 0.0000 -75893.5163 -75893.5163 0.0000 -4438.1507 -4426.7434 329585.6008 -4438.1507 -4426.7434 LINE MINIMIZER BRACKET: DX 9.25019e-06 2.37106e-05 DU -0.00606768 0.00094756 DUDX 138.995 227.021 452.465 PRESSURE: 1540 -4536.69 -103.599 -96.716 -103.599 -4621.88 41.4902 -96.716 41.4902 -4155.35 GPRESSURE: 1540 -4521.58 -96.5867 -93.2677 -105.432 -4613.89 41.2845 -97.5766 37.4286 -4144.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2543.8451 3594.8754 5606.4996 10.8740 -89599.8296 1950.2132 0.0000 0.0000 0.0000 -75893.5224 0.0000 -75893.5224 -75893.5224 0.0000 -4437.9732 -4426.7320 329585.6008 -4437.9732 -4426.7320 LINE MINIMIZER REDUCING GRADIENT FROM 13429.3 TO 13.4293 PRESSURE: 1541 -4523.96 -104.07 -94.6051 -104.07 -4610.47 41.7287 -94.6051 41.7287 -4147.63 GPRESSURE: 1541 -4522.02 -97.9889 -90.5239 -106.717 -4614.42 42.5159 -94.7441 37.5462 -4149.89 ENERGY: 1541 2537.6889 3593.6049 5606.2303 10.9183 -89595.7152 1949.7376 0.0000 0.0000 0.0000 -75897.5352 0.0000 -75897.5352 -75897.5352 0.0000 -4427.3521 -4428.7769 329585.6008 -4427.3521 -4428.7769 PRESSURE: 1542 -4512.11 -104.502 -92.4658 -104.502 -4600.06 41.9492 -92.4658 41.9492 -4140.96 GPRESSURE: 1542 -4522.47 -99.3738 -87.7489 -107.97 -4615.08 43.7718 -91.8788 37.6681 -4155.27 ENERGY: 1542 2532.7713 3592.7429 5605.9850 10.9988 -89591.6384 1949.3695 0.0000 0.0000 0.0000 -75899.7710 0.0000 -75899.7710 -75899.7710 0.0000 -4417.7090 -4430.9378 329585.6008 -4417.7090 -4430.9378 PRESSURE: 1543 -4491.14 -105.251 -88.0083 -105.251 -4581.9 42.156 -88.0083 42.156 -4130.52 GPRESSURE: 1543 -4523.55 -102.05 -82.0006 -110.381 -4616.44 46.1521 -85.9465 37.78 -4166.36 ENERGY: 1543 2526.6510 3592.2444 5605.5671 11.2689 -89583.4599 1948.9647 0.0000 0.0000 0.0000 -75898.7637 0.0000 -75898.7637 -75898.7637 0.0000 -4401.1881 -4435.4529 329585.6008 -4401.1881 -4435.4529 LINE MINIMIZER BRACKET: DX 0.000368449 0.000736898 DU -2.23583 1.00729 DUDX -8550.91 -3667.22 6125.08 PRESSURE: 1544 -4503.99 -104.823 -90.8961 -104.823 -4592.94 42.0452 -90.8961 42.0452 -4136.63 GPRESSURE: 1544 -4522.78 -100.39 -85.715 -108.89 -4615.47 44.6442 -89.7762 37.7147 -4159.18 ENERGY: 1544 2529.9686 3592.3721 5605.8215 11.0803 -89588.5953 1949.1703 0.0000 0.0000 0.0000 -75900.1826 0.0000 -75900.1826 -75900.1826 0.0000 -4411.1854 -4432.4759 329585.6008 -4411.1854 -4432.4759 LINE MINIMIZER BRACKET: DX 0.000268403 0.000468495 DU -0.411578 1.41887 DUDX -3667.22 -104.339 6125.08 PRESSURE: 1545 -4502.62 -104.886 -90.6256 -104.886 -4591.77 42.0522 -90.6256 42.0522 -4135.96 GPRESSURE: 1545 -4522.83 -100.574 -85.3636 -109.058 -4615.58 44.7894 -89.4135 37.7152 -4159.89 ENERGY: 1545 2529.5468 3592.3296 5605.7943 11.0965 -89588.0803 1949.1415 0.0000 0.0000 0.0000 -75900.1717 0.0000 -75900.1717 -75900.1717 0.0000 -4410.1162 -4432.7667 329585.6008 -4410.1162 -4432.7667 LINE MINIMIZER BRACKET: DX 0.000268403 4.68495e-05 DU -0.411578 0.0109422 DUDX -3667.22 -104.339 518.006 PRESSURE: 1546 -4503.78 -104.832 -90.8574 -104.832 -4592.76 42.046 -90.8574 42.046 -4136.53 GPRESSURE: 1546 -4522.8 -100.418 -85.6642 -108.916 -4615.49 44.6661 -89.7228 37.7142 -4159.29 ENERGY: 1546 2529.9022 3592.3651 5605.8172 11.0827 -89588.5198 1949.1657 0.0000 0.0000 0.0000 -75900.1868 0.0000 -75900.1868 -75900.1868 0.0000 -4411.0240 -4432.5253 329585.6008 -4411.0240 -4432.5253 LINE MINIMIZER BRACKET: DX 7.23323e-06 3.96162e-05 DU -0.00422445 0.0151667 DUDX -104.339 -8.29492 518.006 LINE MINIMIZER REDUCING GRADIENT FROM 11041.4 TO 11.0414 PRESSURE: 1547 -4514.36 -103.524 -92.1319 -103.524 -4603.27 41.4078 -92.1319 41.4078 -4147.61 GPRESSURE: 1547 -4524.38 -100.665 -88.7726 -108.196 -4617.1 44.1389 -92.2446 37.4734 -4162.18 ENERGY: 1547 2531.9910 3593.0327 5605.6795 11.0071 -89594.5143 1948.8753 0.0000 0.0000 0.0000 -75903.9287 0.0000 -75903.9287 -75903.9287 0.0000 -4421.7437 -4434.5530 329585.6008 -4421.7437 -4434.5530 PRESSURE: 1548 -4525.73 -102.29 -93.3719 -102.29 -4614.47 40.7117 -93.3719 40.7117 -4159.41 GPRESSURE: 1548 -4526.05 -101.001 -91.8642 -107.559 -4618.67 43.5872 -94.7398 37.1961 -4165.1 ENERGY: 1548 2535.0288 3594.0761 5605.5743 10.9774 -89600.4833 1948.6673 0.0000 0.0000 0.0000 -75906.1595 0.0000 -75906.1595 -75906.1595 0.0000 -4433.2010 -4436.6047 329585.6008 -4433.2010 -4436.6047 PRESSURE: 1549 -4550.88 -99.6804 -95.8494 -99.6804 -4639.52 39.238 -95.8494 39.238 -4185.45 GPRESSURE: 1549 -4529.7 -101.565 -98.0869 -106.184 -4622.24 42.5045 -99.7637 36.6444 -4171.27 ENERGY: 1549 2543.9535 3597.2913 5605.4616 11.0563 -89612.5934 1948.5047 0.0000 0.0000 0.0000 -75906.3260 0.0000 -75906.3260 -75906.3260 0.0000 -4458.6149 -4441.0712 329585.6008 -4458.6149 -4441.0712 PRESSURE: 1550 -4610.33 -94.0247 -100.782 -94.0247 -4699.25 35.7019 -100.782 35.7019 -4246.62 GPRESSURE: 1550 -4537.75 -102.392 -110.641 -103.119 -4630.21 40.1327 -109.922 35.2369 -4184.31 TIMING: 1550 CPU: 608.677, 0.387504/step Wall: 608.677, 0.387504/step, 0.263718 hours remaining, 2553.117188 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 2573.2291 3608.2398 5605.6263 11.7694 -89636.9342 1949.2442 0.0000 0.0000 0.0000 -75888.8255 0.0000 -75888.8255 -75888.8255 0.0000 -4518.7346 -4450.7569 329585.6008 -4518.7346 -4450.7569 LINE MINIMIZER BRACKET: DX 0.000812035 0.00162407 DU -0.166496 17.5005 DUDX -3785.66 3496.67 18163.8 PRESSURE: 1551 -4538.55 -100.894 -94.6589 -100.894 -4627.2 39.9919 -94.6589 39.9919 -4172.74 GPRESSURE: 1551 -4527.88 -101.273 -95.123 -106.808 -4620.42 43.0553 -97.3648 36.9511 -4168.3 ENERGY: 1551 2539.2646 3595.5852 5605.4986 10.9960 -89606.8158 1948.5388 0.0000 0.0000 0.0000 -75906.9326 0.0000 -75906.9326 -75906.9326 0.0000 -4446.1625 -4438.8668 329585.6008 -4446.1625 -4438.8668 LINE MINIMIZER BRACKET: DX 0.000428507 0.000383528 DU -0.773123 0.606627 DUDX -3785.66 53.5897 3496.67 PRESSURE: 1552 -4537.19 -101.017 -94.5354 -101.017 -4625.84 40.0595 -94.5354 40.0595 -4171.36 GPRESSURE: 1552 -4527.65 -101.231 -94.8015 -106.869 -4620.2 43.1023 -97.1063 36.9703 -4167.97 ENERGY: 1552 2538.7934 3595.4154 5605.5045 10.9919 -89606.1543 1948.5474 0.0000 0.0000 0.0000 -75906.9017 0.0000 -75906.9017 -75906.9017 0.0000 -4444.7948 -4438.6057 329585.6008 -4444.7948 -4438.6057 LINE MINIMIZER BRACKET: DX 4.28507e-05 0.000383528 DU -0.0308968 0.606627 DUDX -330.72 53.5897 3496.67 PRESSURE: 1553 -4538.41 -100.898 -94.6452 -100.898 -4627.04 39.999 -94.6452 39.999 -4172.59 GPRESSURE: 1553 -4527.85 -101.261 -95.0895 -106.806 -4620.38 43.0605 -97.3376 36.9532 -4168.26 ENERGY: 1553 2539.2170 3595.5680 5605.4992 10.9956 -89606.7402 1948.5396 0.0000 0.0000 0.0000 -75906.9208 0.0000 -75906.9208 -75906.9208 0.0000 -4446.0142 -4438.8295 329585.6008 -4446.0142 -4438.8295 LINE MINIMIZER BRACKET: DX 4.28507e-06 0.000383528 DU -0.0118264 0.606627 DUDX 15.189 53.5897 3496.67 PRESSURE: 1554 -4538.55 -100.894 -94.6589 -100.894 -4627.2 39.9919 -94.6589 39.9919 -4172.74 GPRESSURE: 1554 -4527.88 -101.273 -95.123 -106.808 -4620.42 43.0553 -97.3648 36.9511 -4168.3 ENERGY: 1554 2539.2646 3595.5852 5605.4986 10.9960 -89606.8158 1948.5388 0.0000 0.0000 0.0000 -75906.9326 0.0000 -75906.9326 -75906.9326 0.0000 -4446.1625 -4438.8668 329585.6008 -4446.1625 -4438.8668 LINE MINIMIZER REDUCING GRADIENT FROM 9400.19 TO 9.40019 PRESSURE: 1555 -4558.56 -104.188 -90.171 -104.188 -4651.04 40.6358 -90.171 40.6358 -4188.24 GPRESSURE: 1555 -4537.22 -104.069 -89.5943 -106.623 -4630.12 42.5052 -91.8124 36.8761 -4166.8 ENERGY: 1555 2545.0901 3597.2613 5605.3796 10.8772 -89618.5913 1947.8880 0.0000 0.0000 0.0000 -75912.0951 0.0000 -75912.0951 -75912.0951 0.0000 -4465.9481 -4444.7131 329585.6008 -4465.9481 -4444.7131 PRESSURE: 1556 -4581.12 -107.256 -85.691 -107.256 -4677.57 41.2305 -85.691 41.2305 -4206.31 GPRESSURE: 1556 -4546.79 -106.687 -84.0413 -106.236 -4640.18 41.9398 -86.238 36.7908 -4165.58 ENERGY: 1556 2555.0496 3600.3557 5605.3287 10.8608 -89630.2834 1947.4926 0.0000 0.0000 0.0000 -75911.1960 0.0000 -75911.1960 -75911.1960 0.0000 -4488.3346 -4450.8496 329585.6008 -4488.3346 -4450.8496 LINE MINIMIZER BRACKET: DX 0.000852101 0.000852101 DU -5.16249 0.899084 DUDX -9400.19 -2439.67 4538.46 PRESSURE: 1557 -4566.13 -105.236 -88.6018 -105.236 -4660 40.8943 -88.6018 40.8943 -4194.28 GPRESSURE: 1557 -4540.51 -104.958 -87.6536 -106.462 -4633.59 42.3532 -89.8658 36.8919 -4166.37 ENERGY: 1557 2548.0965 3598.1801 5605.3541 10.8599 -89622.6854 1947.7205 0.0000 0.0000 0.0000 -75912.4742 0.0000 -75912.4742 -75912.4742 0.0000 -4473.4710 -4446.8266 329585.6008 -4473.4710 -4446.8266 LINE MINIMIZER BRACKET: DX 0.000297419 0.000554682 DU -0.379106 1.27819 DUDX -2439.67 -6.20465 4538.46 LINE MINIMIZER REDUCING GRADIENT FROM 12261.1 TO 12.2611 PRESSURE: 1558 -4558.22 -105.234 -91.1307 -105.234 -4649.35 43.4292 -91.1307 43.4292 -4196.18 GPRESSURE: 1558 -4541.06 -105.678 -89.3811 -105.304 -4629.16 44.7792 -92.1941 39.2347 -4172.2 ENERGY: 1558 2545.5454 3597.6719 5605.2481 10.7789 -89622.3579 1946.9779 0.0000 0.0000 0.0000 -75916.1357 0.0000 -75916.1357 -75916.1357 0.0000 -4467.9143 -4447.4729 329585.6008 -4467.9143 -4447.4729 PRESSURE: 1559 -4551.17 -105.242 -93.6856 -105.242 -4639.65 45.9668 -93.6856 45.9668 -4198.86 GPRESSURE: 1559 -4541.73 -106.414 -91.1181 -104.154 -4624.96 47.2358 -94.5381 41.6042 -4178.13 ENERGY: 1559 2544.1016 3597.5526 5605.1640 10.7339 -89622.0759 1946.3161 0.0000 0.0000 0.0000 -75918.2077 0.0000 -75918.2077 -75918.2077 0.0000 -4463.2295 -4448.2726 329585.6008 -4463.2295 -4448.2726 PRESSURE: 1560 -4539.58 -105.173 -98.7075 -105.173 -4622.48 50.9288 -98.7075 50.9288 -4206.88 GPRESSURE: 1560 -4543.39 -107.824 -94.4758 -101.771 -4616.58 52.1193 -99.1307 46.2991 -4190.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2544.5350 3598.4815 5605.0614 10.7524 -89621.5164 1945.2409 0.0000 0.0000 0.0000 -75917.4453 0.0000 -75917.4453 -75917.4453 0.0000 -4456.3140 -4450.1669 329585.6008 -4456.3140 -4450.1669 LINE MINIMIZER BRACKET: DX 0.000365794 0.000731588 DU -2.07197 0.762447 DUDX -7831.93 -3399.94 5477.72 PRESSURE: 1561 -4546.36 -105.206 -95.5937 -105.206 -4632.67 47.9319 -95.5937 47.9319 -4201.6 GPRESSURE: 1561 -4542.34 -106.939 -92.3965 -103.231 -4621.68 49.1592 -96.2846 43.4554 -4182.87 ENERGY: 1561 2543.7444 3597.7242 5605.1144 10.7238 -89621.8712 1945.8651 0.0000 0.0000 0.0000 -75918.6992 0.0000 -75918.6992 -75918.6992 0.0000 -4460.2087 -4448.9645 329585.6008 -4460.2087 -4448.9645 LINE MINIMIZER BRACKET: DX 0.000279974 0.000451614 DU -0.491537 1.25398 DUDX -3399.94 -5.07326 5477.72 LINE MINIMIZER REDUCING GRADIENT FROM 11706.9 TO 11.7069 PRESSURE: 1562 -4529.58 -101.802 -92.9462 -101.802 -4620.25 45.7845 -92.9462 45.7845 -4181.43 GPRESSURE: 1562 -4537.57 -105.256 -90.9715 -101.007 -4621.05 48.1932 -94.9677 42.0038 -4175.92 ENERGY: 1562 2539.0648 3596.0256 5604.9589 10.6660 -89617.7798 1944.7051 0.0000 0.0000 0.0000 -75922.3593 0.0000 -75922.3593 -75922.3593 0.0000 -4443.7524 -4444.8448 329585.6008 -4443.7524 -4444.8448 PRESSURE: 1563 -4513.53 -98.4147 -90.3148 -98.4147 -4608.74 43.6417 -90.3148 43.6417 -4162.13 GPRESSURE: 1563 -4532.83 -103.593 -89.5521 -98.8085 -4620.6 47.2394 -93.6567 40.5631 -4169.12 ENERGY: 1563 2535.2406 3594.6852 5604.8275 10.6426 -89613.7502 1943.6262 0.0000 0.0000 0.0000 -75924.7283 0.0000 -75924.7283 -75924.7283 0.0000 -4428.1345 -4440.8492 329585.6008 -4428.1345 -4440.8492 PRESSURE: 1564 -4483.83 -91.6067 -85.1468 -91.6067 -4588.16 39.2573 -85.1468 39.2573 -4125.58 GPRESSURE: 1564 -4523.64 -100.27 -86.7918 -94.3862 -4619.98 45.2867 -91.1167 37.6138 -4155.45 ENERGY: 1564 2530.1529 3593.0786 5604.6365 10.6985 -89605.6906 1941.7165 0.0000 0.0000 0.0000 -75925.4075 0.0000 -75925.4075 -75925.4075 0.0000 -4399.1899 -4433.0218 329585.6008 -4399.1899 -4433.0218 PRESSURE: 1565 -4433.34 -77.9616 -75.0929 -77.9616 -4556.44 30.2272 -75.0929 30.2272 -4062.08 GPRESSURE: 1565 -4505.76 -93.6892 -81.4631 -85.637 -4619.56 41.2729 -86.2352 31.5533 -4129.08 ENERGY: 1565 2530.1952 3594.1636 5604.5383 11.2178 -89589.7322 1938.9321 0.0000 0.0000 0.0000 -75910.6851 0.0000 -75910.6851 -75910.6851 0.0000 -4350.6175 -4418.1313 329585.6008 -4350.6175 -4418.1313 LINE MINIMIZER BRACKET: DX 0.000743258 0.00148652 DU -0.679232 14.7224 DUDX -4497.78 2708.96 17141.2 PRESSURE: 1566 -4494.62 -94.155 -87.0668 -94.155 -4595.52 40.9087 -87.0668 40.9087 -4138.89 GPRESSURE: 1566 -4527.09 -101.51 -87.8169 -96.036 -4620.22 46.0243 -92.0561 38.7219 -4160.54 ENERGY: 1566 2531.6558 3593.5116 5604.6967 10.6616 -89608.7241 1942.3913 0.0000 0.0000 0.0000 -75925.8072 0.0000 -75925.8072 -75925.8072 0.0000 -4409.6780 -4435.9486 329585.6008 -4409.6780 -4435.9486 LINE MINIMIZER BRACKET: DX 0.000465373 0.000277885 DU -1.07886 0.399627 DUDX -4497.78 14.4881 2708.96 PRESSURE: 1567 -4496.47 -94.5818 -87.397 -94.5818 -4596.78 41.1793 -87.397 41.1793 -4141.18 GPRESSURE: 1567 -4527.67 -101.719 -87.9979 -96.3154 -4620.24 46.1417 -92.2219 38.9031 -4161.41 ENERGY: 1567 2531.9541 3593.6037 5604.7081 10.6573 -89609.2333 1942.5089 0.0000 0.0000 0.0000 -75925.8013 0.0000 -75925.8013 -75925.8013 0.0000 -4411.4775 -4436.4424 329585.6008 -4411.4775 -4436.4424 LINE MINIMIZER BRACKET: DX 4.65373e-05 0.000277885 DU -0.00590482 0.399627 DUDX -436.812 14.4881 2708.96 PRESSURE: 1568 -4494.82 -94.1924 -87.1047 -94.1924 -4595.65 40.9405 -87.1047 40.9405 -4139.12 GPRESSURE: 1568 -4527.16 -101.525 -87.8396 -96.0586 -4620.22 46.0407 -92.0773 38.7448 -4160.63 ENERGY: 1568 2531.6850 3593.5205 5604.6979 10.6611 -89608.7801 1942.4030 0.0000 0.0000 0.0000 -75925.8126 0.0000 -75925.8126 -75925.8126 0.0000 -4409.8633 -4436.0039 329585.6008 -4409.8633 -4436.0039 LINE MINIMIZER BRACKET: DX 4.18835e-05 4.65373e-06 DU -0.0112866 0.00538174 DUDX -436.812 -30.6934 14.4881 PRESSURE: 1569 -4494.8 -94.1882 -87.101 -94.1882 -4595.63 40.9377 -87.101 40.9377 -4139.1 GPRESSURE: 1569 -4527.15 -101.523 -87.8374 -96.0557 -4620.22 46.0394 -92.0754 38.7429 -4160.62 ENERGY: 1569 2531.6821 3593.5196 5604.6977 10.6612 -89608.7752 1942.4018 0.0000 0.0000 0.0000 -75925.8127 0.0000 -75925.8127 -75925.8127 0.0000 -4409.8456 -4435.9991 329585.6008 -4409.8456 -4435.9991 LINE MINIMIZER BRACKET: DX 4.65373e-07 4.18835e-06 DU -0.000180604 0.00556235 DUDX -30.6934 -26.1844 14.4881 PRESSURE: 1570 -4494.79 -94.1819 -87.0948 -94.1819 -4595.63 40.9343 -87.0948 40.9343 -4139.08 GPRESSURE: 1570 -4527.15 -101.519 -87.8326 -96.051 -4620.22 46.0374 -92.0706 38.7404 -4160.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2531.6795 3593.5188 5604.6976 10.6612 -89608.7737 1942.4007 0.0000 0.0000 0.0000 -75925.8158 0.0000 -75925.8158 -75925.8158 0.0000 -4409.8331 -4435.9984 329585.6008 -4409.8331 -4435.9984 LINE MINIMIZER BRACKET: DX 4.18835e-07 3.76952e-06 DU -0.00306834 0.00863068 DUDX -26.1844 -22.1128 14.4881 PRESSURE: 1571 -4494.77 -94.179 -87.0921 -94.179 -4595.62 40.9306 -87.0921 40.9306 -4139.07 GPRESSURE: 1571 -4527.15 -101.518 -87.8311 -96.0493 -4620.22 46.035 -92.0693 38.7374 -4160.61 ENERGY: 1571 2531.6771 3593.5181 5604.6975 10.6613 -89608.7701 1942.3998 0.0000 0.0000 0.0000 -75925.8163 0.0000 -75925.8163 -75925.8163 0.0000 -4409.8192 -4435.9951 329585.6008 -4409.8192 -4435.9951 LINE MINIMIZER BRACKET: DX 3.76952e-07 3.39257e-06 DU -0.000538933 0.00916962 DUDX -22.1128 -18.4547 14.4881 PRESSURE: 1572 -4494.76 -94.1759 -87.0897 -94.1759 -4595.61 40.9276 -87.0897 40.9276 -4139.05 GPRESSURE: 1572 -4527.14 -101.516 -87.8298 -96.0473 -4620.22 46.0332 -92.0681 38.7352 -4160.61 ENERGY: 1572 2531.6750 3593.5175 5604.6975 10.6613 -89608.7671 1942.3989 0.0000 0.0000 0.0000 -75925.8169 0.0000 -75925.8169 -75925.8169 0.0000 -4409.8069 -4435.9922 329585.6008 -4409.8069 -4435.9922 LINE MINIMIZER BRACKET: DX 3.39257e-07 3.05331e-06 DU -0.000605564 0.00977518 DUDX -18.4547 -15.1619 14.4881 PRESSURE: 1573 -4494.74 -94.177 -87.0856 -94.177 -4595.6 40.9241 -87.0856 40.9241 -4139.03 GPRESSURE: 1573 -4527.14 -101.519 -87.8267 -96.0494 -4620.22 46.0307 -92.0651 38.7322 -4160.6 ENERGY: 1573 2531.6731 3593.5169 5604.6974 10.6613 -89608.7612 1942.3982 0.0000 0.0000 0.0000 -75925.8144 0.0000 -75925.8144 -75925.8144 0.0000 -4409.7921 -4435.9860 329585.6008 -4409.7921 -4435.9860 LINE MINIMIZER BRACKET: DX 3.39257e-07 3.05331e-07 DU -0.000605564 0.00258345 DUDX -18.4547 -15.1619 -12.1874 PRESSURE: 1574 -4494.76 -94.1759 -87.0897 -94.1759 -4595.61 40.9276 -87.0897 40.9276 -4139.05 GPRESSURE: 1574 -4527.14 -101.516 -87.8298 -96.0473 -4620.22 46.0332 -92.0681 38.7352 -4160.61 ENERGY: 1574 2531.6750 3593.5175 5604.6975 10.6613 -89608.7671 1942.3989 0.0000 0.0000 0.0000 -75925.8169 0.0000 -75925.8169 -75925.8169 0.0000 -4409.8069 -4435.9922 329585.6008 -4409.8069 -4435.9922 LINE MINIMIZER REDUCING GRADIENT FROM 9946.63 TO 9.94663 PRESSURE: 1575 -4517.98 -99.0691 -89.2465 -99.0691 -4615.96 38.7692 -89.2465 38.7692 -4154.3 GPRESSURE: 1575 -4537.23 -104.128 -90.1048 -100.34 -4626.61 42.3334 -92.35 36.2656 -4161.74 ENERGY: 1575 2536.1162 3593.6293 5604.3137 10.6104 -89617.6110 1941.5395 0.0000 0.0000 0.0000 -75931.4019 0.0000 -75931.4019 -75931.4019 0.0000 -4429.4115 -4441.8594 329585.6008 -4429.4115 -4441.8594 PRESSURE: 1576 -4543.85 -103.779 -91.4451 -103.779 -4639.17 36.4335 -91.4451 36.4335 -4172.2 GPRESSURE: 1576 -4547.52 -106.594 -92.3788 -104.495 -4633.39 38.5266 -92.6295 33.6574 -4163.19 ENERGY: 1576 2543.3910 3594.9400 5604.0314 10.6867 -89626.5878 1940.9656 0.0000 0.0000 0.0000 -75932.5732 0.0000 -75932.5732 -75932.5732 0.0000 -4451.7405 -4448.0320 329585.6008 -4451.7405 -4448.0320 PRESSURE: 1577 -4603.34 -112.884 -95.8781 -112.884 -4693.52 31.4976 -95.8781 31.4976 -4215.61 GPRESSURE: 1577 -4568.49 -111.322 -96.8553 -112.64 -4647.55 30.8559 -93.0668 28.331 -4166.62 ENERGY: 1577 2566.4608 3601.1625 5603.7704 11.2195 -89644.6143 1940.7075 0.0000 0.0000 0.0000 -75921.2935 0.0000 -75921.2935 -75921.2935 0.0000 -4504.1582 -4460.8870 329585.6008 -4504.1582 -4460.8870 LINE MINIMIZER BRACKET: DX 0.000790341 0.00158068 DU -1.17129 11.2796 DUDX -4277.04 1407.02 12834.6 PRESSURE: 1578 -4537.29 -102.641 -90.8912 -102.641 -4633.26 36.9839 -90.8912 36.9839 -4167.62 GPRESSURE: 1578 -4544.97 -106 -91.8093 -103.488 -4631.71 39.4266 -92.5459 34.2684 -4162.83 ENERGY: 1578 2541.3584 3594.5103 5604.0908 10.6564 -89624.3932 1941.0786 0.0000 0.0000 0.0000 -75932.6987 0.0000 -75932.6987 -75932.6987 0.0000 -4446.0569 -4446.5055 329585.6008 -4446.0569 -4446.5055 LINE MINIMIZER BRACKET: DX 0.000597883 0.000192457 DU -1.29684 0.125559 DUDX -4277.04 21.3767 1407.02 PRESSURE: 1579 -4535.35 -102.28 -90.7022 -102.28 -4631.44 37.1658 -90.7022 37.1658 -4166.24 GPRESSURE: 1579 -4544.25 -105.807 -91.6148 -103.166 -4631.17 39.7202 -92.5036 34.4693 -4162.73 ENERGY: 1579 2540.7611 3594.3914 5604.1105 10.6485 -89623.7280 1941.1173 0.0000 0.0000 0.0000 -75932.6992 0.0000 -75932.6992 -75932.6992 0.0000 -4444.3416 -4446.0522 329585.6008 -4444.3416 -4446.0522 LINE MINIMIZER BRACKET: DX 0.000538095 5.97883e-05 DU -1.29735 0.000508232 DUDX -4277.04 -408.792 21.3767 LINE MINIMIZER REDUCING GRADIENT FROM 10061.9 TO 10.0619 PRESSURE: 1580 -4555.93 -97.738 -92.7572 -97.738 -4644.4 35.537 -92.7572 35.537 -4196.62 GPRESSURE: 1580 -4546.45 -99.2497 -92.3058 -97.4604 -4627.24 38.1418 -91.8021 34.5791 -4177.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2545.5816 3594.5009 5603.7914 10.6011 -89632.8822 1940.4399 0.0000 0.0000 0.0000 -75937.9673 0.0000 -75937.9673 -75937.9673 0.0000 -4465.6487 -4450.3616 329585.6008 -4465.6487 -4450.3616 PRESSURE: 1581 -4579.17 -93.1239 -94.7931 -93.1239 -4659.88 33.7548 -94.7931 33.7548 -4229.63 GPRESSURE: 1581 -4548.96 -92.6546 -92.9637 -91.7306 -4623.54 36.5397 -91.066 34.652 -4192.45 ENERGY: 1581 2553.9039 3595.7711 5603.5521 10.6985 -89642.0947 1940.0505 0.0000 0.0000 0.0000 -75938.1186 0.0000 -75938.1186 -75938.1186 0.0000 -4489.5610 -4454.9820 329585.6008 -4489.5610 -4454.9820 PRESSURE: 1582 -4633.8 -83.9251 -98.7909 -83.9251 -4698.48 29.8368 -98.7909 29.8368 -4303.92 GPRESSURE: 1582 -4555.04 -79.6058 -94.1714 -80.4227 -4616.95 33.3519 -89.4604 34.7379 -4224.07 ENERGY: 1582 2581.0819 3601.8048 5603.3147 11.3295 -89660.8847 1940.1670 0.0000 0.0000 0.0000 -75923.1868 0.0000 -75923.1868 -75923.1868 0.0000 -4545.3992 -4465.3520 329585.6008 -4545.3992 -4465.3520 LINE MINIMIZER BRACKET: DX 0.00078101 0.00156202 DU -0.151245 14.9317 DUDX -3529.2 3024.28 16208.2 PRESSURE: 1583 -4567.87 -95.3537 -93.8759 -95.3537 -4652.33 34.6483 -93.8759 34.6483 -4213.8 GPRESSURE: 1583 -4547.69 -95.8108 -92.695 -94.4752 -4625.29 37.3354 -91.4513 34.6592 -4185.34 ENERGY: 1583 2549.5567 3595.0295 5603.6546 10.6347 -89637.7585 1940.1971 0.0000 0.0000 0.0000 -75938.6859 0.0000 -75938.6859 -75938.6859 0.0000 -4478.0004 -4452.7733 329585.6008 -4478.0004 -4452.7733 LINE MINIMIZER BRACKET: DX 0.000414005 0.000367004 DU -0.718554 0.567309 DUDX -3529.2 -58.2889 3024.28 PRESSURE: 1584 -4568.98 -95.1259 -93.9652 -95.1259 -4653.08 34.564 -93.9652 34.564 -4215.34 GPRESSURE: 1584 -4547.82 -95.4881 -92.7207 -94.1944 -4625.13 37.2592 -91.4102 34.6614 -4186.03 ENERGY: 1584 2549.9565 3595.0921 5603.6436 10.6396 -89638.1934 1940.1795 0.0000 0.0000 0.0000 -75938.6820 0.0000 -75938.6820 -75938.6820 0.0000 -4479.1328 -4452.9930 329585.6008 -4479.1328 -4452.9930 LINE MINIMIZER BRACKET: DX 0.000414005 3.67004e-05 DU -0.718554 0.00384521 DUDX -3529.2 -58.2889 249.644 PRESSURE: 1585 -4568.06 -95.3147 -93.8935 -95.3147 -4652.46 34.6379 -93.8935 34.6379 -4214.08 GPRESSURE: 1585 -4547.71 -95.7547 -92.7004 -94.4267 -4625.26 37.3261 -91.4455 34.6637 -4185.47 ENERGY: 1585 2549.6276 3595.0405 5603.6526 10.6355 -89637.8357 1940.1939 0.0000 0.0000 0.0000 -75938.6855 0.0000 -75938.6855 -75938.6855 0.0000 -4478.2017 -4452.8121 329585.6008 -4478.2017 -4452.8121 LINE MINIMIZER BRACKET: DX 0.000414005 6.55956e-06 DU -0.718554 0.000354455 DUDX -3529.2 -58.2889 -3.25876 PRESSURE: 1586 -4567.87 -95.3537 -93.8759 -95.3537 -4652.33 34.6483 -93.8759 34.6483 -4213.8 GPRESSURE: 1586 -4547.69 -95.8108 -92.695 -94.4752 -4625.29 37.3354 -91.4513 34.6592 -4185.34 ENERGY: 1586 2549.5567 3595.0295 5603.6546 10.6347 -89637.7585 1940.1971 0.0000 0.0000 0.0000 -75938.6859 0.0000 -75938.6859 -75938.6859 0.0000 -4478.0004 -4452.7733 329585.6008 -4478.0004 -4452.7733 LINE MINIMIZER REDUCING GRADIENT FROM 11668.8 TO 11.6688 PRESSURE: 1587 -4567.24 -102.661 -93.4133 -102.661 -4652.45 33.1501 -93.4133 33.1501 -4199.11 GPRESSURE: 1587 -4549.66 -101.803 -89.6482 -103.339 -4631.98 37.6653 -88.1464 35.5279 -4182.49 ENERGY: 1587 2546.0390 3592.8447 5603.4034 10.5835 -89636.3955 1939.5563 0.0000 0.0000 0.0000 -75943.9687 0.0000 -75943.9687 -75943.9687 0.0000 -4472.9338 -4454.7088 329585.6008 -4472.9338 -4454.7088 PRESSURE: 1588 -4569.77 -110.12 -92.9408 -110.12 -4655.62 31.5907 -92.9408 31.5907 -4187.53 GPRESSURE: 1588 -4552.07 -107.967 -86.5557 -112.347 -4639.08 38.0464 -84.778 36.4181 -4180.14 ENERGY: 1588 2546.5190 3591.9972 5603.2280 10.6594 -89635.1606 1939.2377 0.0000 0.0000 0.0000 -75943.5193 0.0000 -75943.5193 -75943.5193 0.0000 -4470.9747 -4457.0938 329585.6008 -4470.9747 -4457.0938 LINE MINIMIZER BRACKET: DX 0.000701499 0.000701499 DU -5.28277 0.449394 DUDX -11668.8 -3425.73 4811.78 PRESSURE: 1589 -4567.97 -105.825 -93.2013 -105.825 -4653.44 32.5035 -93.2013 32.5035 -4193.83 GPRESSURE: 1589 -4550.68 -104.415 -88.3366 -107.153 -4634.94 37.8233 -86.7189 35.9001 -4181.41 ENERGY: 1589 2545.7541 3592.3247 5603.3203 10.6002 -89635.8729 1939.3824 0.0000 0.0000 0.0000 -75944.4911 0.0000 -75944.4911 -75944.4911 0.0000 -4471.7457 -4455.6740 329585.6008 -4471.7457 -4455.6740 LINE MINIMIZER BRACKET: DX 0.000295492 0.000406007 DU -0.522438 0.971831 DUDX -3425.73 44.297 4811.78 PRESSURE: 1590 -4567.86 -105.497 -93.2238 -105.497 -4653.32 32.558 -93.2238 32.558 -4194.33 GPRESSURE: 1590 -4550.55 -104.142 -88.4689 -106.759 -4634.64 37.7965 -86.8652 35.8535 -4181.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2545.7507 3592.3661 5603.3280 10.5976 -89635.9206 1939.3972 0.0000 0.0000 0.0000 -75944.4811 0.0000 -75944.4811 -75944.4811 0.0000 -4471.8356 -4455.5696 329585.6008 -4471.8356 -4455.5696 LINE MINIMIZER BRACKET: DX 2.95492e-05 0.000406007 DU -0.0100065 0.971831 DUDX -302.689 44.297 4811.78 PRESSURE: 1591 -4567.96 -105.79 -93.2052 -105.79 -4653.42 32.5065 -93.2052 32.5065 -4193.88 GPRESSURE: 1591 -4550.66 -104.385 -88.3513 -107.112 -4634.91 37.8188 -86.7351 35.893 -4181.42 ENERGY: 1591 2545.7534 3592.3288 5603.3211 10.6000 -89635.8751 1939.3838 0.0000 0.0000 0.0000 -75944.4881 0.0000 -75944.4881 -75944.4881 0.0000 -4471.7515 -4455.6604 329585.6008 -4471.7515 -4455.6604 LINE MINIMIZER BRACKET: DX 2.95492e-06 0.000406007 DU -0.00303904 0.971831 DUDX 9.63713 44.297 4811.78 PRESSURE: 1592 -4567.97 -105.825 -93.2013 -105.825 -4653.44 32.5035 -93.2013 32.5035 -4193.83 GPRESSURE: 1592 -4550.68 -104.415 -88.3366 -107.153 -4634.94 37.8233 -86.7189 35.9001 -4181.41 ENERGY: 1592 2545.7541 3592.3247 5603.3203 10.6002 -89635.8729 1939.3824 0.0000 0.0000 0.0000 -75944.4911 0.0000 -75944.4911 -75944.4911 0.0000 -4471.7457 -4455.6740 329585.6008 -4471.7457 -4455.6740 LINE MINIMIZER REDUCING GRADIENT FROM 11209.7 TO 11.2097 PRESSURE: 1593 -4558.86 -104.51 -92.8782 -104.51 -4644.88 33.0238 -92.8782 33.0238 -4187.39 GPRESSURE: 1593 -4548.38 -102.853 -87.6683 -107.079 -4634.89 37.8658 -86.9392 36.0846 -4182.7 ENERGY: 1593 2541.6227 3591.0393 5603.1353 10.5365 -89633.0653 1938.8339 0.0000 0.0000 0.0000 -75947.8977 0.0000 -75947.8977 -75947.8977 0.0000 -4463.7114 -4455.3213 329585.6008 -4463.7114 -4455.3213 PRESSURE: 1594 -4550.44 -103.107 -92.5182 -103.107 -4637.09 33.504 -92.5182 33.504 -4181.73 GPRESSURE: 1594 -4546.11 -101.212 -86.9526 -106.927 -4634.94 37.8984 -87.1068 36.2663 -4184.15 ENERGY: 1594 2538.2148 3590.0376 5602.9725 10.5016 -89630.3105 1938.3598 0.0000 0.0000 0.0000 -75950.2241 0.0000 -75950.2241 -75950.2241 0.0000 -4456.4202 -4455.0654 329585.6008 -4456.4202 -4455.0654 PRESSURE: 1595 -4535.86 -100.469 -91.8305 -100.469 -4623.8 34.3689 -91.8305 34.3689 -4172.12 GPRESSURE: 1595 -4541.87 -98.1513 -85.53 -106.844 -4635.34 37.9597 -87.4332 36.6229 -4186.86 ENERGY: 1595 2533.5725 3588.8839 5602.7132 10.5189 -89624.8407 1937.6389 0.0000 0.0000 0.0000 -75951.5133 0.0000 -75951.5133 -75951.5133 0.0000 -4443.9247 -4454.6936 329585.6008 -4443.9247 -4454.6936 PRESSURE: 1596 -4514.88 -95.1581 -90.7447 -95.1581 -4605.94 35.6217 -90.7447 35.6217 -4160.97 GPRESSURE: 1596 -4533.75 -92.2037 -82.8574 -106.819 -4636.94 37.9784 -88.2041 37.1976 -4192.78 ENERGY: 1596 2533.0119 3589.9650 5602.4531 10.9038 -89614.0645 1937.1376 0.0000 0.0000 0.0000 -75940.5930 0.0000 -75940.5930 -75940.5930 0.0000 -4427.2586 -4454.4886 329585.6008 -4427.2586 -4454.4886 LINE MINIMIZER BRACKET: DX 0.000705813 0.00141163 DU -1.2892 10.9203 DUDX -4924.29 1375.25 14036.7 PRESSURE: 1597 -4538.79 -101.031 -91.9775 -101.031 -4626.43 34.202 -91.9775 34.202 -4173.95 GPRESSURE: 1597 -4542.81 -98.8003 -85.8409 -106.85 -4635.26 37.9558 -87.3644 36.5554 -4186.26 ENERGY: 1597 2534.3249 3589.0362 5602.7615 10.5054 -89626.0265 1937.7679 0.0000 0.0000 0.0000 -75951.6307 0.0000 -75951.6307 -75951.6307 0.0000 -4446.3923 -4454.7753 329585.6008 -4446.3923 -4454.7753 LINE MINIMIZER BRACKET: DX 0.000554232 0.000151582 DU -1.40653 0.117324 DUDX -4924.29 21.0735 1375.25 PRESSURE: 1598 -4539.91 -101.232 -92.0365 -101.232 -4627.43 34.1241 -92.0365 34.1241 -4174.66 GPRESSURE: 1598 -4543.17 -99.0343 -85.957 -106.852 -4635.24 37.9374 -87.3448 36.5132 -4186.05 ENERGY: 1598 2534.6334 3589.1050 5602.7802 10.5018 -89626.4688 1937.8186 0.0000 0.0000 0.0000 -75951.6298 0.0000 -75951.6298 -75951.6298 0.0000 -4447.3358 -4454.8177 329585.6008 -4447.3358 -4454.8177 LINE MINIMIZER BRACKET: DX 5.54232e-05 0.000151582 DU -0.000818696 0.117324 DUDX -474.079 21.0735 1375.25 PRESSURE: 1599 -4539.12 -101.096 -91.9791 -101.096 -4626.74 34.1693 -91.9791 34.1693 -4174.16 GPRESSURE: 1599 -4542.91 -98.8751 -85.8608 -106.856 -4635.27 37.9404 -87.343 36.5339 -4186.19 ENERGY: 1599 2534.4137 3589.0557 5602.7669 10.5043 -89626.1599 1937.7826 0.0000 0.0000 0.0000 -75951.6367 0.0000 -75951.6367 -75951.6367 0.0000 -4446.6719 -4454.7914 329585.6008 -4446.6719 -4454.7914 LINE MINIMIZER BRACKET: DX 3.91315e-05 1.62917e-05 DU -0.00685718 0.00603848 DUDX -474.079 -124.606 21.0735 PRESSURE: 1600 -4539.07 -101.086 -91.9806 -101.086 -4626.69 34.1792 -91.9806 34.1792 -4174.12 GPRESSURE: 1600 -4542.89 -98.8643 -85.86 -106.854 -4635.26 37.9479 -87.3476 36.5425 -4186.19 TIMING: 1600 CPU: 627.856, 0.383561/step Wall: 627.856, 0.383561/step, 0.255708 hours remaining, 2553.117188 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 2534.4025 3589.0532 5602.7662 10.5044 -89626.1358 1937.7807 0.0000 0.0000 0.0000 -75951.6287 0.0000 -75951.6287 -75951.6287 0.0000 -4446.6280 -4454.7808 329585.6008 -4446.6280 -4454.7808 LINE MINIMIZER BRACKET: DX 3.91315e-05 2.04949e-06 DU -0.00685718 0.00794925 DUDX -474.079 -124.606 -106.287 PRESSURE: 1601 -4539.12 -101.096 -91.9791 -101.096 -4626.74 34.1693 -91.9791 34.1693 -4174.16 GPRESSURE: 1601 -4542.91 -98.8751 -85.8608 -106.856 -4635.27 37.9404 -87.343 36.5339 -4186.19 ENERGY: 1601 2534.4137 3589.0557 5602.7669 10.5043 -89626.1599 1937.7826 0.0000 0.0000 0.0000 -75951.6367 0.0000 -75951.6367 -75951.6367 0.0000 -4446.6719 -4454.7914 329585.6008 -4446.6719 -4454.7914 LINE MINIMIZER REDUCING GRADIENT FROM 10548.3 TO 10.5483 PRESSURE: 1602 -4561.57 -107.232 -87.1022 -107.232 -4646.32 35.7447 -87.1022 35.7447 -4194 GPRESSURE: 1602 -4555.13 -103.85 -82.2542 -112.083 -4643.84 39.3491 -83.2633 36.4736 -4192.15 ENERGY: 1602 2537.8620 3590.9454 5602.3065 10.4733 -89635.1510 1936.8521 0.0000 0.0000 0.0000 -75956.7117 0.0000 -75956.7117 -75956.7117 0.0000 -4467.2990 -4463.7064 329585.6008 -4467.2990 -4463.7064 PRESSURE: 1603 -4586.95 -113.436 -82.2485 -113.436 -4668.7 37.2739 -82.2485 37.2739 -4216.47 GPRESSURE: 1603 -4567.92 -108.898 -78.6525 -117.394 -4652.79 40.7962 -79.1866 36.4256 -4198.44 ENERGY: 1603 2544.7337 3593.9401 5601.9414 10.5670 -89644.3098 1936.1974 0.0000 0.0000 0.0000 -75956.9302 0.0000 -75956.9302 -75956.9302 0.0000 -4490.7074 -4473.0491 329585.6008 -4490.7074 -4473.0491 PRESSURE: 1604 -4645.53 -125.827 -72.3953 -125.827 -4721.44 40.2813 -72.3953 40.2813 -4269.61 GPRESSURE: 1604 -4594.17 -118.977 -71.2314 -128.069 -4671.49 43.8305 -70.8102 36.443 -4212.38 ENERGY: 1604 2568.7689 3603.2502 5601.4938 11.1304 -89662.8682 1935.7525 0.0000 0.0000 0.0000 -75942.4722 0.0000 -75942.4722 -75942.4722 0.0000 -4545.5255 -4492.6801 329585.6008 -4545.5255 -4492.6801 LINE MINIMIZER BRACKET: DX 0.000720715 0.00144143 DU -0.218473 14.458 DUDX -3727.12 3112.31 16861.4 PRESSURE: 1605 -4575.07 -110.599 -84.4845 -110.599 -4658.13 36.5389 -84.4845 36.5389 -4205.92 GPRESSURE: 1605 -4562.07 -106.587 -80.3199 -114.961 -4648.63 40.0895 -81.0729 36.4019 -4195.54 ENERGY: 1605 2541.1780 3592.4385 5602.0960 10.5088 -89640.1237 1936.4609 0.0000 0.0000 0.0000 -75957.4414 0.0000 -75957.4414 -75957.4414 0.0000 -4479.7064 -4468.7480 329585.6008 -4479.7064 -4468.7480 LINE MINIMIZER BRACKET: DX 0.000392341 0.000328375 DU -0.729701 0.511228 DUDX -3727.12 -6.84115 3112.31 LINE MINIMIZER REDUCING GRADIENT FROM 11659.6 TO 11.6596 PRESSURE: 1606 -4582.99 -112.09 -87.0215 -112.09 -4670.78 36.2463 -87.0215 36.2463 -4220.59 GPRESSURE: 1606 -4558.12 -106.603 -85.0222 -114.36 -4648.46 41.8262 -84.0354 37.157 -4195.88 ENERGY: 1606 2547.1833 3594.5075 5601.5820 10.4193 -89651.7096 1935.3707 0.0000 0.0000 0.0000 -75962.6467 0.0000 -75962.6467 -75962.6467 0.0000 -4491.4520 -4467.4885 329585.6008 -4491.4520 -4467.4885 PRESSURE: 1607 -4593.66 -113.49 -89.4148 -113.49 -4686.07 35.9629 -89.4148 35.9629 -4238.16 GPRESSURE: 1607 -4554.33 -106.504 -89.5854 -113.686 -4648.31 43.6729 -86.8514 38.0159 -4196.62 ENERGY: 1607 2556.8848 3597.8488 5601.1522 10.4403 -89663.2649 1934.5756 0.0000 0.0000 0.0000 -75962.3633 0.0000 -75962.3633 -75962.3633 0.0000 -4505.9626 -4466.4206 329585.6008 -4505.9626 -4466.4206 LINE MINIMIZER BRACKET: DX 0.000671208 0.000671208 DU -5.20528 0.283428 DUDX -11659.6 -3705.3 4258.64 PRESSURE: 1608 -4587.39 -112.7 -88.0444 -112.7 -4677.28 36.0772 -88.0444 36.0772 -4228.11 GPRESSURE: 1608 -4556.36 -106.539 -87.0191 -114.041 -4648.36 42.5978 -85.2461 37.4901 -4196.16 ENERGY: 1608 2551.0806 3595.8499 5601.3786 10.4152 -89656.8741 1934.9767 0.0000 0.0000 0.0000 -75963.1730 0.0000 -75963.1730 -75963.1730 0.0000 -4497.5933 -4466.9571 329585.6008 -4497.5933 -4466.9571 LINE MINIMIZER BRACKET: DX 0.00030127 0.000369937 DU -0.526265 0.809693 DUDX -3705.3 -132.644 4258.64 PRESSURE: 1609 -4588.02 -112.787 -88.1958 -112.787 -4678.1 36.079 -88.1958 36.079 -4229.06 GPRESSURE: 1609 -4556.19 -106.542 -87.2895 -114.014 -4648.33 42.7185 -85.4213 37.5549 -4196.19 ENERGY: 1609 2551.6105 3596.0324 5601.3548 10.4162 -89657.5149 1934.9325 0.0000 0.0000 0.0000 -75963.1685 0.0000 -75963.1685 -75963.1685 0.0000 -4498.3941 -4466.9026 329585.6008 -4498.3941 -4466.9026 LINE MINIMIZER BRACKET: DX 0.00030127 3.69937e-05 DU -0.526265 0.00452035 DUDX -3705.3 -132.644 306.155 PRESSURE: 1610 -4587.55 -112.728 -88.0799 -112.728 -4677.5 36.077 -88.0799 36.077 -4228.36 GPRESSURE: 1610 -4556.31 -106.545 -87.0858 -114.039 -4648.36 42.6284 -85.2874 37.5069 -4196.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2551.2174 3595.8971 5601.3724 10.4155 -89657.0434 1934.9651 0.0000 0.0000 0.0000 -75963.1759 0.0000 -75963.1759 -75963.1759 0.0000 -4497.8039 -4466.9458 329585.6008 -4497.8039 -4466.9458 LINE MINIMIZER BRACKET: DX 9.62773e-06 2.7366e-05 DU -0.00291582 0.00743617 DUDX -132.644 -18.4568 306.155 PRESSURE: 1611 -4587.59 -112.732 -88.0955 -112.732 -4677.56 36.0747 -88.0955 36.0747 -4228.44 GPRESSURE: 1611 -4556.29 -106.543 -87.1102 -114.035 -4648.36 42.6348 -85.3045 37.5093 -4196.18 ENERGY: 1611 2551.2564 3595.9105 5601.3707 10.4155 -89657.0911 1934.9618 0.0000 0.0000 0.0000 -75963.1762 0.0000 -75963.1762 -75963.1762 0.0000 -4497.8633 -4466.9422 329585.6008 -4497.8633 -4466.9422 LINE MINIMIZER BRACKET: DX 2.7366e-06 2.46294e-05 DU -0.000279731 0.0077159 DUDX -18.4568 14.0152 306.155 PRESSURE: 1612 -4587.59 -112.731 -88.0909 -112.731 -4677.55 36.0753 -88.0909 36.0753 -4228.43 GPRESSURE: 1612 -4556.29 -106.543 -87.1047 -114.035 -4648.36 42.6344 -85.2998 37.5094 -4196.17 ENERGY: 1612 2551.2525 3595.9092 5601.3708 10.4155 -89657.0843 1934.9622 0.0000 0.0000 0.0000 -75963.1740 0.0000 -75963.1740 -75963.1740 0.0000 -4497.8549 -4466.9401 329585.6008 -4497.8549 -4466.9401 LINE MINIMIZER BRACKET: DX 2.7366e-07 2.46294e-05 DU -0.00213767 0.0077159 DUDX 10.7524 14.0152 306.155 PRESSURE: 1613 -4587.59 -112.732 -88.0955 -112.732 -4677.56 36.0747 -88.0955 36.0747 -4228.44 GPRESSURE: 1613 -4556.29 -106.543 -87.1102 -114.035 -4648.36 42.6348 -85.3045 37.5093 -4196.18 ENERGY: 1613 2551.2564 3595.9105 5601.3707 10.4155 -89657.0911 1934.9618 0.0000 0.0000 0.0000 -75963.1762 0.0000 -75963.1762 -75963.1762 0.0000 -4497.8633 -4466.9422 329585.6008 -4497.8633 -4466.9422 LINE MINIMIZER REDUCING GRADIENT FROM 10890.8 TO 10.8908 PRESSURE: 1614 -4581.83 -113.454 -83.9293 -113.454 -4669.74 37.1484 -83.9293 37.1484 -4223.88 GPRESSURE: 1614 -4557.87 -107.132 -84.7293 -113.907 -4648.97 44.0689 -83.0363 39.5291 -4197.14 ENERGY: 1614 2548.5687 3595.7870 5601.1286 10.3725 -89656.6843 1934.4875 0.0000 0.0000 0.0000 -75966.3399 0.0000 -75966.3399 -75966.3399 0.0000 -4491.8157 -4467.9922 329585.6008 -4491.8157 -4467.9922 PRESSURE: 1615 -4576.69 -114.242 -79.7028 -114.242 -4662.63 38.1422 -79.7028 38.1422 -4219.95 GPRESSURE: 1615 -4559.47 -107.788 -82.2977 -113.842 -4649.68 45.4346 -80.7092 41.4799 -4198.14 ENERGY: 1615 2546.5739 3595.9359 5600.9049 10.3576 -89656.2992 1934.0818 0.0000 0.0000 0.0000 -75968.4451 0.0000 -75968.4451 -75968.4451 0.0000 -4486.4247 -4469.0951 329585.6008 -4486.4247 -4469.0951 PRESSURE: 1616 -4568.6 -115.735 -71.2214 -115.735 -4650.57 40.0589 -71.2214 40.0589 -4214.08 GPRESSURE: 1616 -4562.99 -109.046 -77.4153 -113.654 -4651.45 48.1198 -76.0519 45.335 -4200.34 ENERGY: 1616 2544.6645 3597.0512 5600.5134 10.4125 -89655.7150 1933.4808 0.0000 0.0000 0.0000 -75969.5926 0.0000 -75969.5926 -75969.5926 0.0000 -4477.7498 -4471.5910 329585.6008 -4477.7498 -4471.5910 PRESSURE: 1617 -4560.3 -118.772 -54.2371 -118.772 -4634.08 44.0659 -54.2371 44.0659 -4210.34 GPRESSURE: 1617 -4570.58 -111.667 -67.7005 -113.384 -4655.28 53.7846 -66.7608 53.3288 -4205.57 ENERGY: 1617 2549.1835 3602.5515 5599.9590 10.8643 -89654.8236 1933.1608 0.0000 0.0000 0.0000 -75959.1046 0.0000 -75959.1046 -75959.1046 0.0000 -4468.2416 -4477.1439 329585.6008 -4468.2416 -4477.1439 LINE MINIMIZER BRACKET: DX 0.000686221 0.00137244 DU -1.14753 10.4881 DUDX -4751.48 1409.35 13811.7 PRESSURE: 1618 -4570.2 -115.386 -73.1957 -115.386 -4653.11 39.6216 -73.1957 39.6216 -4215.17 GPRESSURE: 1618 -4562.15 -108.749 -78.5672 -113.687 -4651.04 47.5016 -77.1496 44.4543 -4199.8 ENERGY: 1618 2544.8564 3596.7000 5600.5963 10.3900 -89655.8351 1933.5931 0.0000 0.0000 0.0000 -75969.6993 0.0000 -75969.6993 -75969.6993 0.0000 -4479.4958 -4470.9961 329585.6008 -4479.4958 -4470.9961 LINE MINIMIZER BRACKET: DX 0.000529301 0.000156919 DU -1.25418 0.106652 DUDX -4751.48 -1.50419 1409.35 LINE MINIMIZER REDUCING GRADIENT FROM 10602.6 TO 10.6026 PRESSURE: 1619 -4551.04 -114.955 -75.8302 -114.955 -4630.05 35.6307 -75.8302 35.6307 -4193.08 GPRESSURE: 1619 -4564.98 -107.626 -81.9592 -111.818 -4647 42.5582 -79.7902 39.7438 -4197.28 ENERGY: 1619 2537.4088 3596.0712 5600.2161 10.3824 -89651.0694 1932.0703 0.0000 0.0000 0.0000 -75974.9205 0.0000 -75974.9205 -75974.9205 0.0000 -4458.0566 -4469.7517 329585.6008 -4458.0566 -4469.7517 PRESSURE: 1620 -4534.38 -114.525 -78.5039 -114.525 -4609.45 31.5554 -78.5039 31.5554 -4173.33 GPRESSURE: 1620 -4567.99 -106.514 -85.3986 -109.962 -4643.08 37.6474 -82.4609 35.0619 -4194.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2532.7556 3596.4005 5599.9102 10.4526 -89646.3073 1930.8206 0.0000 0.0000 0.0000 -75975.9678 0.0000 -75975.9678 -75975.9678 0.0000 -4439.0547 -4468.6213 329585.6008 -4439.0547 -4468.6213 PRESSURE: 1621 -4509.23 -113.566 -83.6553 -113.566 -4576.29 22.9363 -83.6553 22.9363 -4142.15 GPRESSURE: 1621 -4575.17 -104.188 -92.0716 -106.191 -4636.29 27.6745 -87.6001 25.5362 -4191.24 ENERGY: 1621 2531.8271 3599.9372 5599.5269 10.8290 -89637.5667 1929.1849 0.0000 0.0000 0.0000 -75966.2615 0.0000 -75966.2615 -75966.2615 0.0000 -4409.2242 -4467.5639 329585.6008 -4409.2242 -4467.5639 LINE MINIMIZER BRACKET: DX 0.00068492 0.00136984 DU -1.04727 9.70626 DUDX -4664.05 1287.97 13253.9 PRESSURE: 1622 -4537.92 -114.64 -77.9055 -114.64 -4613.93 32.4934 -77.9055 32.4934 -4177.67 GPRESSURE: 1622 -4567.24 -106.786 -84.6248 -110.404 -4643.95 38.7664 -81.8628 36.1291 -4195.39 ENERGY: 1622 2533.5731 3596.2407 5599.9735 10.4297 -89647.3853 1931.0817 0.0000 0.0000 0.0000 -75976.0866 0.0000 -75976.0866 -75976.0866 0.0000 -4443.1722 -4468.8576 329585.6008 -4443.1722 -4468.8576 LINE MINIMIZER BRACKET: DX 0.000528343 0.000156577 DU -1.16607 0.118806 DUDX -4664.05 -74.2038 1287.97 PRESSURE: 1623 -4537.57 -114.63 -77.9611 -114.63 -4613.5 32.4054 -77.9611 32.4054 -4177.24 GPRESSURE: 1623 -4567.32 -106.76 -84.6984 -110.362 -4643.89 38.6597 -81.9179 36.0284 -4195.34 ENERGY: 1623 2533.4848 3596.2544 5599.9670 10.4318 -89647.2907 1931.0549 0.0000 0.0000 0.0000 -75976.0978 0.0000 -75976.0978 -75976.0978 0.0000 -4442.7702 -4468.8499 329585.6008 -4442.7702 -4468.8499 LINE MINIMIZER BRACKET: DX 1.56577e-05 0.00014092 DU -0.0112252 0.130031 DUDX -74.2038 62.0611 1287.97 PRESSURE: 1624 -4537.61 -114.63 -77.9548 -114.63 -4613.54 32.4152 -77.9548 32.4152 -4177.28 GPRESSURE: 1624 -4567.31 -106.761 -84.6904 -110.366 -4643.89 38.6714 -81.9117 36.0393 -4195.35 ENERGY: 1624 2533.4935 3596.2530 5599.9677 10.4316 -89647.3001 1931.0576 0.0000 0.0000 0.0000 -75976.0967 0.0000 -75976.0967 -75976.0967 0.0000 -4442.8103 -4468.8507 329585.6008 -4442.8103 -4468.8507 LINE MINIMIZER BRACKET: DX 1.56577e-06 0.00014092 DU -0.00111278 0.130031 DUDX 48.4359 62.0611 1287.97 PRESSURE: 1625 -4537.57 -114.63 -77.9611 -114.63 -4613.5 32.4054 -77.9611 32.4054 -4177.24 GPRESSURE: 1625 -4567.32 -106.76 -84.6984 -110.362 -4643.89 38.6597 -81.9179 36.0284 -4195.34 ENERGY: 1625 2533.4848 3596.2544 5599.9670 10.4318 -89647.2907 1931.0549 0.0000 0.0000 0.0000 -75976.0978 0.0000 -75976.0978 -75976.0978 0.0000 -4442.7702 -4468.8499 329585.6008 -4442.7702 -4468.8499 LINE MINIMIZER REDUCING GRADIENT FROM 10393.4 TO 10.3934 PRESSURE: 1626 -4543.64 -112.019 -78.7157 -112.019 -4625.19 36.9165 -78.7157 36.9165 -4190.59 GPRESSURE: 1626 -4563.91 -105.547 -83.7036 -110.218 -4641.46 42.4526 -81.2514 39.6152 -4202.03 ENERGY: 1626 2536.4185 3596.7582 5599.8630 10.3933 -89654.7604 1930.0291 0.0000 0.0000 0.0000 -75981.2984 0.0000 -75981.2984 -75981.2984 0.0000 -4453.1415 -4469.1336 329585.6008 -4453.1415 -4469.1336 PRESSURE: 1627 -4552.3 -109.415 -79.351 -109.415 -4639.48 41.3134 -79.351 41.3134 -4206.36 GPRESSURE: 1627 -4560.82 -104.362 -82.6501 -110.101 -4639.35 46.2167 -80.5308 43.1678 -4208.9 ENERGY: 1627 2542.0360 3598.1103 5599.8203 10.4449 -89662.4062 1929.2873 0.0000 0.0000 0.0000 -75982.7074 0.0000 -75982.7074 -75982.7074 0.0000 -4466.0476 -4469.6907 329585.6008 -4466.0476 -4469.6907 PRESSURE: 1628 -4576.61 -104.188 -80.5444 -104.188 -4675.5 50.0038 -80.5444 50.0038 -4244.77 GPRESSURE: 1628 -4554.86 -102.001 -80.628 -109.883 -4635.74 53.8692 -79.163 50.3723 -4222.76 ENERGY: 1628 2561.3429 3603.3605 5599.9165 10.8141 -89677.8364 1928.7053 0.0000 0.0000 0.0000 -75973.6972 0.0000 -75973.6972 -75973.6972 0.0000 -4498.9566 -4471.1173 329585.6008 -4498.9566 -4471.1173 LINE MINIMIZER BRACKET: DX 0.000679724 0.00135945 DU -1.40901 9.01017 DUDX -4728.87 952.559 12390.9 PRESSURE: 1629 -4550.7 -109.802 -79.2549 -109.802 -4637.08 40.63 -79.2549 40.63 -4203.67 GPRESSURE: 1629 -4561.21 -104.523 -82.8183 -110.095 -4639.68 45.6286 -80.6423 42.6129 -4207.77 ENERGY: 1629 2540.9735 3597.8412 5599.8229 10.4309 -89661.1643 1929.3848 0.0000 0.0000 0.0000 -75982.7109 0.0000 -75982.7109 -75982.7109 0.0000 -4463.8169 -4469.5533 329585.6008 -4463.8169 -4469.5533 LINE MINIMIZER BRACKET: DX 0.00057272 0.000107004 DU -1.41258 0.00356953 DUDX -4728.87 56.7638 952.559 PRESSURE: 1630 -4549.85 -110.036 -79.2004 -110.036 -4635.8 40.2394 -79.2004 40.2394 -4202.27 GPRESSURE: 1630 -4561.42 -104.639 -82.9086 -110.12 -4639.84 45.2889 -80.6984 42.2921 -4207.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2540.4322 3597.7058 5599.8250 10.4242 -89660.4956 1929.4399 0.0000 0.0000 0.0000 -75982.6684 0.0000 -75982.6684 -75982.6684 0.0000 -4462.6420 -4469.4765 329585.6008 -4462.6420 -4469.4765 LINE MINIMIZER BRACKET: DX 5.7272e-05 0.000107004 DU -0.0425526 0.00356953 DUDX -422.388 56.7638 952.559 PRESSURE: 1631 -4550.61 -109.825 -79.2508 -109.825 -4636.95 40.5895 -79.2508 40.5895 -4203.53 GPRESSURE: 1631 -4561.24 -104.536 -82.8281 -110.098 -4639.69 45.5933 -80.6495 42.579 -4207.7 ENERGY: 1631 2540.9186 3597.8274 5599.8231 10.4302 -89661.0964 1929.3902 0.0000 0.0000 0.0000 -75982.7070 0.0000 -75982.7070 -75982.7070 0.0000 -4463.6976 -4469.5447 329585.6008 -4463.6976 -4469.5447 LINE MINIMIZER BRACKET: DX 5.7272e-06 0.000107004 DU -0.00394527 0.00356953 DUDX 8.82205 56.7638 952.559 PRESSURE: 1632 -4550.7 -109.802 -79.2549 -109.802 -4637.08 40.63 -79.2549 40.63 -4203.67 GPRESSURE: 1632 -4561.21 -104.523 -82.8183 -110.095 -4639.68 45.6286 -80.6423 42.6129 -4207.77 ENERGY: 1632 2540.9735 3597.8412 5599.8229 10.4309 -89661.1643 1929.3848 0.0000 0.0000 0.0000 -75982.7109 0.0000 -75982.7109 -75982.7109 0.0000 -4463.8169 -4469.5533 329585.6008 -4463.8169 -4469.5533 LINE MINIMIZER REDUCING GRADIENT FROM 11783.8 TO 11.7838 PRESSURE: 1633 -4580.35 -107.677 -77.9379 -107.677 -4663.17 42.7818 -77.9379 42.7818 -4223.79 GPRESSURE: 1633 -4570.23 -105.245 -79.0494 -109.971 -4645.87 47.5139 -78.8837 44.7815 -4210.54 ENERGY: 1633 2545.1742 3598.2702 5599.8572 10.5350 -89671.3940 1929.5424 0.0000 0.0000 0.0000 -75988.0151 0.0000 -75988.0151 -75988.0151 0.0000 -4489.1007 -4475.5445 329585.6008 -4489.1007 -4475.5445 PRESSURE: 1634 -4612.54 -105.484 -76.5202 -105.484 -4692.03 44.6432 -76.5202 44.6432 -4246.52 GPRESSURE: 1634 -4579.18 -105.875 -75.2478 -109.75 -4652.34 49.212 -77.0998 46.761 -4213.46 ENERGY: 1634 2552.4994 3599.7659 5599.9674 10.7582 -89681.6004 1930.0080 0.0000 0.0000 0.0000 -75988.6014 0.0000 -75988.6014 -75988.6014 0.0000 -4517.0287 -4481.6598 329585.6008 -4517.0287 -4481.6598 PRESSURE: 1635 -4685.54 -101.104 -73.3108 -101.104 -4758.16 47.7493 -73.3108 47.7493 -4300.15 GPRESSURE: 1635 -4597.92 -107.069 -67.4654 -109.205 -4666.22 52.316 -73.3898 50.3583 -4220.02 ENERGY: 1635 2576.5573 3605.9597 5600.4019 11.5627 -89702.4037 1931.9390 0.0000 0.0000 0.0000 -75975.9830 0.0000 -75975.9830 -75975.9830 0.0000 -4581.2840 -4494.7197 329585.6008 -4581.2840 -4494.7197 LINE MINIMIZER BRACKET: DX 0.00063074 0.00126148 DU -0.586298 12.6184 DUDX -4556.34 2700.16 17338.8 PRESSURE: 1636 -4600.25 -106.293 -77.0353 -106.293 -4680.94 44.0203 -77.0353 44.0203 -4237.81 GPRESSURE: 1636 -4575.83 -105.637 -76.6405 -109.832 -4649.87 48.6356 -77.7426 46.0849 -4212.41 ENERGY: 1636 2549.4094 3599.0849 5599.9177 10.6613 -89677.8070 1929.7978 0.0000 0.0000 0.0000 -75988.9359 0.0000 -75988.9359 -75988.9359 0.0000 -4506.3331 -4479.3711 329585.6008 -4506.3331 -4479.3711 LINE MINIMIZER BRACKET: DX 0.000396134 0.000234606 DU -0.920789 0.334491 DUDX -4556.34 -2.74325 2700.16 LINE MINIMIZER REDUCING GRADIENT FROM 11332.4 TO 11.3324 PRESSURE: 1637 -4591.81 -102.997 -84.9455 -102.997 -4669.97 42.8244 -84.9455 42.8244 -4224.86 GPRESSURE: 1637 -4572.66 -103.169 -81.9829 -104.704 -4645.77 47.0212 -83.8863 44.855 -4205.26 ENERGY: 1637 2545.9588 3596.9978 5599.7038 10.7471 -89676.2443 1929.0011 0.0000 0.0000 0.0000 -75993.8357 0.0000 -75993.8357 -75993.8357 0.0000 -4495.5455 -4474.5629 329585.6008 -4495.5455 -4474.5629 PRESSURE: 1638 -4586.19 -99.7565 -92.7321 -99.7565 -4661.75 41.5442 -92.7321 41.5442 -4214.71 GPRESSURE: 1638 -4569.78 -100.793 -87.2633 -99.6542 -4642.03 45.4323 -89.9838 43.6406 -4198.54 ENERGY: 1638 2545.7642 3596.0061 5599.5526 10.9127 -89674.8479 1928.5032 0.0000 0.0000 0.0000 -75994.1092 0.0000 -75994.1092 -75994.1092 0.0000 -4487.5493 -4470.1156 329585.6008 -4487.5493 -4470.1156 PRESSURE: 1639 -4583.22 -93.5808 -107.815 -93.5808 -4653.5 38.73 -107.815 38.73 -4202.26 GPRESSURE: 1639 -4564.64 -96.3975 -97.5158 -89.9263 -4635.62 42.3279 -101.892 41.2521 -4185.79 ENERGY: 1639 2555.1610 3597.3108 5599.4349 11.4833 -89672.3940 1928.4883 0.0000 0.0000 0.0000 -75980.5157 0.0000 -75980.5157 -75980.5157 0.0000 -4479.6606 -4462.0147 329585.6008 -4479.6606 -4462.0147 LINE MINIMIZER BRACKET: DX 0.000639117 0.00127823 DU -0.273553 13.5935 DUDX -4040.59 3281.5 18054.4 PRESSURE: 1640 -4588.38 -101.184 -89.3654 -101.184 -4665.05 42.1326 -89.3654 42.1326 -4218.8 GPRESSURE: 1640 -4571.07 -101.834 -84.9974 -101.876 -4643.65 46.1437 -87.3572 44.1875 -4201.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2545.4485 3596.3096 5599.6118 10.8296 -89675.4447 1928.6853 0.0000 0.0000 0.0000 -75994.5598 0.0000 -75994.5598 -75994.5598 0.0000 -4490.7427 -4472.0404 329585.6008 -4490.7427 -4472.0404 LINE MINIMIZER BRACKET: DX 0.00035643 0.000282687 DU -0.724142 0.450589 DUDX -4040.59 38.5566 3281.5 PRESSURE: 1641 -4588.7 -101.372 -88.9055 -101.372 -4665.5 42.2066 -88.9055 42.2066 -4219.37 GPRESSURE: 1641 -4571.25 -101.974 -84.6759 -102.165 -4643.84 46.2341 -86.9905 44.2593 -4201.79 ENERGY: 1641 2545.4540 3596.3631 5599.6201 10.8202 -89675.5258 1928.7127 0.0000 0.0000 0.0000 -75994.5558 0.0000 -75994.5558 -75994.5558 0.0000 -4491.1881 -4472.2919 329585.6008 -4491.1881 -4472.2919 LINE MINIMIZER BRACKET: DX 3.5643e-05 0.000282687 DU -0.0040538 0.450589 DUDX -369.789 38.5566 3281.5 PRESSURE: 1642 -4588.42 -101.209 -89.3041 -101.209 -4665.12 42.1391 -89.3041 42.1391 -4218.87 GPRESSURE: 1642 -4571.09 -101.853 -84.9539 -101.914 -4643.68 46.1522 -87.3073 44.1943 -4201.46 ENERGY: 1642 2545.4486 3596.3162 5599.6128 10.8284 -89675.4596 1928.6888 0.0000 0.0000 0.0000 -75994.5648 0.0000 -75994.5648 -75994.5648 0.0000 -4490.8041 -4472.0776 329585.6008 -4490.8041 -4472.0776 LINE MINIMIZER BRACKET: DX 3.1131e-05 4.51203e-06 DU -0.00903862 0.00498482 DUDX -369.789 -13.1695 38.5566 PRESSURE: 1643 -4588.42 -101.207 -89.3096 -101.207 -4665.11 42.1385 -89.3096 42.1385 -4218.87 GPRESSURE: 1643 -4571.09 -101.851 -84.9576 -101.91 -4643.68 46.1514 -87.312 44.1938 -4201.45 ENERGY: 1643 2545.4486 3596.3155 5599.6127 10.8285 -89675.4586 1928.6884 0.0000 0.0000 0.0000 -75994.5648 0.0000 -75994.5648 -75994.5648 0.0000 -4490.7985 -4472.0745 329585.6008 -4490.7985 -4472.0745 LINE MINIMIZER BRACKET: DX 3.1131e-05 4.51203e-07 DU -0.00903862 2.90659e-05 DUDX -369.789 -13.1695 -7.99315 PRESSURE: 1644 -4588.42 -101.209 -89.3041 -101.209 -4665.12 42.1391 -89.3041 42.1391 -4218.87 GPRESSURE: 1644 -4571.09 -101.853 -84.9539 -101.914 -4643.68 46.1522 -87.3073 44.1943 -4201.46 ENERGY: 1644 2545.4486 3596.3162 5599.6128 10.8284 -89675.4596 1928.6888 0.0000 0.0000 0.0000 -75994.5648 0.0000 -75994.5648 -75994.5648 0.0000 -4490.8041 -4472.0776 329585.6008 -4490.8041 -4472.0776 LINE MINIMIZER REDUCING GRADIENT FROM 10578.6 TO 10.5786 PRESSURE: 1645 -4572.21 -107.777 -91.0348 -107.777 -4650.77 43.8771 -91.0348 43.8771 -4202.32 GPRESSURE: 1645 -4573.12 -109.264 -87.2407 -106.668 -4649.21 47.5232 -89.7236 44.3114 -4205 ENERGY: 1645 2538.8418 3593.6931 5599.1184 10.7824 -89669.2557 1927.4185 0.0000 0.0000 0.0000 -75999.4014 0.0000 -75999.4014 -75999.4014 0.0000 -4475.0997 -4475.7776 329585.6008 -4475.0997 -4475.7776 PRESSURE: 1646 -4558.53 -114.362 -92.6489 -114.362 -4639.09 45.4843 -92.6489 45.4843 -4188.2 GPRESSURE: 1646 -4575.36 -116.717 -89.4525 -111.465 -4655.15 48.9004 -92.064 44.4245 -4208.69 ENERGY: 1646 2534.9857 3592.0519 5598.6997 10.8280 -89663.2297 1926.4569 0.0000 0.0000 0.0000 -76000.2075 0.0000 -76000.2075 -76000.2075 0.0000 -4461.9404 -4479.7297 329585.6008 -4461.9404 -4479.7297 PRESSURE: 1647 -4538.6 -127.654 -95.4029 -127.654 -4623.57 48.3948 -95.4029 48.3948 -4167.09 GPRESSURE: 1647 -4580.31 -131.803 -93.4977 -121.261 -4668.05 51.72 -96.3996 44.6914 -4216.26 ENERGY: 1647 2535.5228 3591.7129 5598.0930 11.1924 -89651.6442 1925.5544 0.0000 0.0000 0.0000 -75989.5686 0.0000 -75989.5686 -75989.5686 0.0000 -4443.0867 -4488.2084 329585.6008 -4443.0867 -4488.2084 LINE MINIMIZER BRACKET: DX 0.000652635 0.00130527 DU -0.806099 10.6389 DUDX -4331.8 1941.45 14601.8 PRESSURE: 1648 -4562.47 -112.351 -92.1846 -112.351 -4642.43 44.9969 -92.1846 44.9969 -4192.26 GPRESSURE: 1648 -4574.68 -114.437 -88.8029 -109.996 -4653.34 48.4679 -91.3735 44.3805 -4207.54 ENERGY: 1648 2535.8724 3592.4493 5598.8195 10.8044 -89665.0729 1926.7167 0.0000 0.0000 0.0000 -76000.4107 0.0000 -76000.4107 -76000.4107 0.0000 -4465.7172 -4478.5206 329585.6008 -4465.7172 -4478.5206 LINE MINIMIZER BRACKET: DX 0.000453198 0.000199436 DU -1.00924 0.203136 DUDX -4331.8 21.0399 1941.45 PRESSURE: 1649 -4563.39 -111.906 -92.0919 -111.906 -4643.2 44.9033 -92.0919 44.9033 -4193.22 GPRESSURE: 1649 -4574.52 -113.932 -88.668 -109.676 -4652.92 48.3896 -91.229 44.3905 -4207.29 ENERGY: 1649 2536.1096 3592.5524 5598.8478 10.8002 -89665.4897 1926.7800 0.0000 0.0000 0.0000 -76000.3997 0.0000 -76000.3997 -76000.3997 0.0000 -4466.6031 -4478.2442 329585.6008 -4466.6031 -4478.2442 LINE MINIMIZER BRACKET: DX 4.53198e-05 0.000199436 DU -0.0109657 0.203136 DUDX -414.935 21.0399 1941.45 PRESSURE: 1650 -4562.55 -112.305 -92.1714 -112.305 -4642.49 44.9819 -92.1714 44.9819 -4192.35 GPRESSURE: 1650 -4574.66 -114.384 -88.7857 -109.963 -4653.29 48.4541 -91.355 44.376 -4207.52 TIMING: 1650 CPU: 647.065, 0.384192/step Wall: 647.065, 0.384192/step, 0.250792 hours remaining, 2553.117188 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 2535.8955 3592.4594 5598.8223 10.8039 -89665.1110 1926.7230 0.0000 0.0000 0.0000 -76000.4069 0.0000 -76000.4069 -76000.4069 0.0000 -4465.8010 -4478.4890 329585.6008 -4465.8010 -4478.4890 LINE MINIMIZER BRACKET: DX 4.53198e-06 0.000199436 DU -0.00377316 0.203136 DUDX -22.5336 21.0399 1941.45 PRESSURE: 1651 -4562.48 -112.346 -92.1835 -112.346 -4642.43 44.9958 -92.1835 44.9958 -4192.27 GPRESSURE: 1651 -4574.67 -114.431 -88.8014 -109.993 -4653.34 48.4669 -91.3719 44.3804 -4207.54 ENERGY: 1651 2535.8747 3592.4503 5598.8198 10.8043 -89665.0772 1926.7173 0.0000 0.0000 0.0000 -76000.4107 0.0000 -76000.4107 -76000.4107 0.0000 -4465.7260 -4478.5178 329585.6008 -4465.7260 -4478.5178 LINE MINIMIZER BRACKET: DX 4.07879e-06 4.53198e-07 DU -0.00383184 5.86753e-05 DUDX -22.5336 16.6802 21.0399 PRESSURE: 1652 -4562.48 -112.342 -92.1828 -112.342 -4642.44 44.994 -92.1828 44.994 -4192.28 GPRESSURE: 1652 -4574.67 -114.426 -88.8003 -109.989 -4653.33 48.4653 -91.3706 44.3796 -4207.54 ENERGY: 1652 2535.8767 3592.4512 5598.8201 10.8043 -89665.0804 1926.7179 0.0000 0.0000 0.0000 -76000.4102 0.0000 -76000.4102 -76000.4102 0.0000 -4465.7334 -4478.5149 329585.6008 -4465.7334 -4478.5149 LINE MINIMIZER BRACKET: DX 4.07879e-07 4.53198e-07 DU -0.000532288 5.86753e-05 DUDX 12.7561 16.6802 21.0399 PRESSURE: 1653 -4562.48 -112.346 -92.1835 -112.346 -4642.43 44.9958 -92.1835 44.9958 -4192.27 GPRESSURE: 1653 -4574.67 -114.431 -88.8014 -109.993 -4653.34 48.4669 -91.3719 44.3804 -4207.54 ENERGY: 1653 2535.8747 3592.4503 5598.8198 10.8043 -89665.0772 1926.7173 0.0000 0.0000 0.0000 -76000.4107 0.0000 -76000.4107 -76000.4107 0.0000 -4465.7260 -4478.5178 329585.6008 -4465.7260 -4478.5178 LINE MINIMIZER REDUCING GRADIENT FROM 8873.22 TO 8.87322 PRESSURE: 1654 -4571.16 -105.74 -86.3296 -105.74 -4652.7 45.2772 -86.3296 45.2772 -4205.22 GPRESSURE: 1654 -4574.48 -111.463 -84.4396 -105.611 -4655.48 48.5423 -87.9001 43.3156 -4212.21 ENERGY: 1654 2538.7594 3592.5003 5598.3986 10.5910 -89671.9860 1926.8643 0.0000 0.0000 0.0000 -76004.8724 0.0000 -76004.8724 -76004.8724 0.0000 -4476.3588 -4480.7234 329585.6008 -4476.3588 -4480.7234 PRESSURE: 1655 -4582.2 -99.2068 -80.4147 -99.2068 -4665.16 45.4592 -80.4147 45.4592 -4220.33 GPRESSURE: 1655 -4574.69 -108.549 -80.0267 -101.29 -4657.94 48.5909 -84.4018 42.2199 -4217.14 ENERGY: 1655 2544.0878 3593.3868 5598.0358 10.4662 -89679.1053 1927.2654 0.0000 0.0000 0.0000 -76005.8633 0.0000 -76005.8633 -76005.8633 0.0000 -4489.2290 -4483.2527 329585.6008 -4489.2290 -4483.2527 PRESSURE: 1656 -4610.22 -86.4674 -68.0734 -86.4674 -4696.01 45.3144 -68.0734 45.3144 -4256.31 GPRESSURE: 1656 -4575.16 -103.005 -70.6897 -92.945 -4663.2 48.3659 -76.9717 39.7215 -4227 ENERGY: 1656 2562.0911 3597.6586 5597.4847 10.4887 -89693.3436 1928.9231 0.0000 0.0000 0.0000 -75996.6974 0.0000 -75996.6974 -75996.6974 0.0000 -4520.8493 -4488.4534 329585.6008 -4520.8493 -4488.4534 LINE MINIMIZER BRACKET: DX 0.000699982 0.00139996 DU -0.990864 9.16585 DUDX -3772.48 1356.43 11734.4 PRESSURE: 1657 -4579.25 -100.859 -81.8588 -100.859 -4661.91 45.4491 -81.8588 45.4491 -4216.39 GPRESSURE: 1657 -4574.57 -109.317 -81.1023 -102.403 -4657.31 48.6098 -85.2494 42.5159 -4215.86 ENERGY: 1657 2542.5582 3593.0928 5598.1192 10.4885 -89677.3240 1927.1426 0.0000 0.0000 0.0000 -76005.9227 0.0000 -76005.9227 -76005.9227 0.0000 -4485.8510 -4482.5820 329585.6008 -4485.8510 -4482.5820 LINE MINIMIZER BRACKET: DX 0.000528719 0.000171262 DU -1.05034 0.0594803 DUDX -3772.48 98.4426 1356.43 PRESSURE: 1658 -4578.41 -101.349 -82.315 -101.349 -4660.93 45.4332 -82.315 45.4332 -4215.23 GPRESSURE: 1658 -4574.58 -109.533 -81.4445 -102.728 -4657.12 48.6008 -85.5222 42.5969 -4215.51 ENERGY: 1658 2542.1155 3593.0121 5598.1456 10.4964 -89676.7952 1927.1080 0.0000 0.0000 0.0000 -76005.9176 0.0000 -76005.9176 -76005.9176 0.0000 -4484.8568 -4482.4002 329585.6008 -4484.8568 -4482.4002 LINE MINIMIZER BRACKET: DX 5.28719e-05 0.000171262 DU -0.00517627 0.0594803 DUDX -289.453 98.4426 1356.43 PRESSURE: 1659 -4579.04 -100.978 -81.9767 -100.978 -4661.66 45.4414 -81.9767 45.4414 -4216.1 GPRESSURE: 1659 -4574.58 -109.368 -81.1914 -102.481 -4657.26 48.6037 -85.3209 42.5323 -4215.78 ENERGY: 1659 2542.4459 3593.0721 5598.1258 10.4904 -89677.1930 1927.1338 0.0000 0.0000 0.0000 -76005.9250 0.0000 -76005.9250 -76005.9250 0.0000 -4485.6026 -4482.5384 329585.6008 -4485.6026 -4482.5384 LDB: ============= START OF LOAD BALANCING ============== 675.32 LDB: ============== END OF LOAD BALANCING =============== 675.32 LDB: =============== DONE WITH MIGRATION ================ 675.32 LINE MINIMIZER BRACKET: DX 3.96175e-05 1.32544e-05 DU -0.00744631 0.00227004 DUDX -289.453 1.13504 98.4426 LINE MINIMIZER REDUCING GRADIENT FROM 9995.33 TO 9.99533 PRESSURE: 1660 -4598.62 -103.307 -83.5388 -103.307 -4677.97 47.5197 -83.5388 47.5197 -4230.41 GPRESSURE: 1660 -4580.02 -112.961 -81.756 -105.759 -4657.7 50.1964 -86.5686 44.7976 -4212.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2547.1021 3594.5729 5597.8601 10.2305 -89687.7918 1927.3352 0.0000 0.0000 0.0000 -76010.6910 0.0000 -76010.6910 -76010.6910 0.0000 -4502.3336 -4483.2974 329585.6008 -4502.3336 -4483.2974 PRESSURE: 1661 -4620.22 -105.762 -84.8861 -105.762 -4696.47 49.3658 -84.8861 49.3658 -4247.1 GPRESSURE: 1661 -4585.35 -116.687 -82.1164 -109.164 -4658.29 51.6372 -87.6203 46.9059 -4208.8 ENERGY: 1661 2554.2582 3596.7807 5597.6405 10.0453 -89698.4845 1927.8676 0.0000 0.0000 0.0000 -76011.8922 0.0000 -76011.8922 -76011.8922 0.0000 -4521.2647 -4484.1471 329585.6008 -4521.2647 -4484.1471 PRESSURE: 1662 -4669.42 -110.938 -87.0053 -110.938 -4740.57 52.9675 -87.0053 52.9675 -4287.83 GPRESSURE: 1662 -4595.48 -124.417 -82.2194 -116.286 -4660.37 54.6261 -89.1691 51.2087 -4202.99 ENERGY: 1662 2576.0975 3603.3112 5597.3390 9.8976 -89720.4340 1930.0559 0.0000 0.0000 0.0000 -76003.7328 0.0000 -76003.7328 -76003.7328 0.0000 -4565.9399 -4486.2759 329585.6008 -4565.9399 -4486.2759 LINE MINIMIZER BRACKET: DX 0.000648675 0.00129735 DU -1.20115 8.15937 DUDX -4572.91 895.362 12021.2 PRESSURE: 1663 -4616.52 -105.34 -84.687 -105.34 -4693.28 49.088 -84.687 49.088 -4244.18 GPRESSURE: 1663 -4584.45 -116.059 -82.079 -108.588 -4658.15 51.4213 -87.4696 46.581 -4209.3 ENERGY: 1663 2552.9212 3596.3727 5597.6732 10.0704 -89696.7059 1927.7571 0.0000 0.0000 0.0000 -76011.9114 0.0000 -76011.9114 -76011.9114 0.0000 -4517.9958 -4483.9692 329585.6008 -4517.9958 -4483.9692 LINE MINIMIZER BRACKET: DX 0.000542962 0.000105713 DU -1.22034 0.0191827 DUDX -4572.91 0.305037 895.362 LINE MINIMIZER REDUCING GRADIENT FROM 12145.2 TO 12.1452 PRESSURE: 1664 -4611.15 -108.576 -86.8447 -108.576 -4684.91 43.8949 -86.8447 43.8949 -4246.31 GPRESSURE: 1664 -4587.77 -117.143 -84.36 -109.66 -4657.83 47.5522 -89.973 42.9241 -4216.87 ENERGY: 1664 2549.4450 3596.4668 5597.4099 9.9453 -89698.2075 1927.8153 0.0000 0.0000 0.0000 -76017.1252 0.0000 -76017.1252 -76017.1252 0.0000 -4514.1241 -4487.4902 329585.6008 -4514.1241 -4487.4902 PRESSURE: 1665 -4608.52 -111.894 -88.751 -111.894 -4679.32 38.641 -88.751 38.641 -4251.11 GPRESSURE: 1665 -4591.17 -118.319 -86.4183 -110.834 -4657.76 43.6971 -92.2836 39.27 -4224.53 ENERGY: 1665 2548.6696 3597.4135 5597.2041 9.8898 -89699.9010 1928.3021 0.0000 0.0000 0.0000 -76018.4220 0.0000 -76018.4220 -76018.4220 0.0000 -4512.9856 -4491.1541 329585.6008 -4512.9856 -4491.1541 PRESSURE: 1666 -4610.08 -118.642 -91.5353 -118.642 -4675.78 27.7264 -91.5353 27.7264 -4268.91 GPRESSURE: 1666 -4596.65 -120.823 -89.5238 -113.37 -4657.71 35.7381 -95.9551 31.7058 -4240.24 ENERGY: 1666 2555.2522 3601.8659 5596.9636 9.9889 -89703.4439 1930.7413 0.0000 0.0000 0.0000 -76008.6320 0.0000 -76008.6320 -76008.6320 0.0000 -4518.2550 -4498.2017 329585.6008 -4518.2550 -4498.2017 LINE MINIMIZER BRACKET: DX 0.000584312 0.00116862 DU -1.29675 9.78996 DUDX -5399.78 1417.31 15356.1 PRESSURE: 1667 -4608.87 -111.293 -88.4103 -111.293 -4680.21 39.6903 -88.4103 39.6903 -4249.9 GPRESSURE: 1667 -4590.56 -118.135 -86.0455 -110.648 -4657.77 44.4691 -91.8599 40.0044 -4222.97 ENERGY: 1667 2548.6085 3597.1621 5597.2397 9.8951 -89699.5560 1928.1717 0.0000 0.0000 0.0000 -76018.4788 0.0000 -76018.4788 -76018.4788 0.0000 -4512.9949 -4490.4325 329585.6008 -4512.9949 -4490.4325 LINE MINIMIZER BRACKET: DX 0.000470448 0.000113864 DU -1.35362 0.0568744 DUDX -5399.78 82.4368 1417.31 PRESSURE: 1668 -4609.02 -111.028 -88.2804 -111.028 -4680.6 40.1007 -88.2804 40.1007 -4249.45 GPRESSURE: 1668 -4590.28 -118.041 -85.9033 -110.555 -4657.77 44.7661 -91.6968 40.2853 -4222.34 ENERGY: 1668 2548.6133 3597.0677 5597.2551 9.8981 -89699.4135 1928.1230 0.0000 0.0000 0.0000 -76018.4563 0.0000 -76018.4563 -76018.4563 0.0000 -4513.0262 -4490.1328 329585.6008 -4513.0262 -4490.1328 LINE MINIMIZER BRACKET: DX 4.70448e-05 0.000113864 DU -0.0225552 0.0568744 DUDX -468.122 82.4368 1417.31 PRESSURE: 1669 -4608.88 -111.261 -88.3993 -111.261 -4680.23 39.7321 -88.3993 39.7321 -4249.86 GPRESSURE: 1669 -4590.52 -118.12 -86.0333 -110.634 -4657.75 44.4996 -91.8453 40.0327 -4222.91 ENERGY: 1669 2548.6082 3597.1524 5597.2412 9.8954 -89699.5342 1928.1667 0.0000 0.0000 0.0000 -76018.4702 0.0000 -76018.4702 -76018.4702 0.0000 -4512.9885 -4490.3936 329585.6008 -4512.9885 -4490.3936 LINE MINIMIZER BRACKET: DX 4.70448e-06 0.000113864 DU -0.00860329 0.0568744 DUDX 27.2933 82.4368 1417.31 PRESSURE: 1670 -4608.87 -111.293 -88.4103 -111.293 -4680.21 39.6903 -88.4103 39.6903 -4249.9 GPRESSURE: 1670 -4590.56 -118.135 -86.0455 -110.648 -4657.77 44.4691 -91.8599 40.0044 -4222.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2548.6085 3597.1621 5597.2397 9.8951 -89699.5560 1928.1717 0.0000 0.0000 0.0000 -76018.4788 0.0000 -76018.4788 -76018.4788 0.0000 -4512.9949 -4490.4325 329585.6008 -4512.9949 -4490.4325 LINE MINIMIZER REDUCING GRADIENT FROM 10246.9 TO 10.2469 PRESSURE: 1671 -4582.92 -110.983 -83.1409 -110.983 -4660.37 40.3101 -83.1409 40.3101 -4227.29 GPRESSURE: 1671 -4587.57 -114.846 -81.9792 -108.19 -4660.91 45.8241 -86.7473 41.5366 -4223.56 ENERGY: 1671 2541.4228 3595.3432 5596.9749 9.8716 -89695.2340 1928.3355 0.0000 0.0000 0.0000 -76023.2861 0.0000 -76023.2861 -76023.2861 0.0000 -4490.1917 -4490.6764 329585.6008 -4490.1917 -4490.6764 PRESSURE: 1672 -4559.31 -110.7 -77.7796 -110.7 -4642.65 40.8365 -77.7796 40.8365 -4206.85 GPRESSURE: 1672 -4584.63 -111.622 -77.8158 -105.792 -4663.97 47.1595 -81.5506 43.0459 -4224.06 ENERGY: 1672 2536.6472 3594.2767 5596.7572 9.9109 -89690.8809 1928.8243 0.0000 0.0000 0.0000 -76024.4647 0.0000 -76024.4647 -76024.4647 0.0000 -4469.6033 -4490.8865 329585.6008 -4469.6033 -4490.8865 PRESSURE: 1673 -4519.69 -110.626 -66.5404 -110.626 -4614.57 41.374 -66.5404 41.374 -4172.61 GPRESSURE: 1673 -4579.39 -105.735 -68.9544 -101.592 -4670.83 49.4904 -70.6512 45.714 -4224.91 ENERGY: 1673 2534.3188 3594.4075 5596.4630 10.1776 -89682.6136 1930.8636 0.0000 0.0000 0.0000 -76016.3831 0.0000 -76016.3831 -76016.3831 0.0000 -4435.6200 -4491.7079 329585.6008 -4435.6200 -4491.7079 LINE MINIMIZER BRACKET: DX 0.000629303 0.00125861 DU -1.17858 8.08162 DUDX -4721.98 832.024 12057.3 PRESSURE: 1674 -4562.8 -110.713 -78.6219 -110.713 -4645.25 40.7569 -78.6219 40.7569 -4209.86 GPRESSURE: 1674 -4585.09 -112.084 -78.4702 -106.13 -4663.52 46.9501 -82.3701 42.8114 -4224 ENERGY: 1674 2537.2249 3594.3917 5596.7876 9.9008 -89691.5631 1928.7271 0.0000 0.0000 0.0000 -76024.5310 0.0000 -76024.5310 -76024.5310 0.0000 -4472.6389 -4490.8708 329585.6008 -4472.6389 -4490.8708 LINE MINIMIZER BRACKET: DX 0.000532515 9.67877e-05 DU -1.24491 0.0663271 DUDX -4721.98 -24.1476 832.024 PRESSURE: 1675 -4562.44 -110.707 -78.5327 -110.707 -4644.99 40.7677 -78.5327 40.7677 -4209.56 GPRESSURE: 1675 -4585.04 -112.033 -78.3994 -106.092 -4663.56 46.9742 -82.2842 42.8374 -4224.01 ENERGY: 1675 2537.1646 3594.3794 5596.7845 9.9017 -89691.4911 1928.7365 0.0000 0.0000 0.0000 -76024.5244 0.0000 -76024.5244 -76024.5244 0.0000 -4472.3285 -4490.8678 329585.6008 -4472.3285 -4490.8678 LINE MINIMIZER BRACKET: DX 0.000532515 9.67877e-06 DU -1.24491 0.00660497 DUDX -4721.98 -24.1476 61.4657 PRESSURE: 1676 -4562.77 -110.711 -78.6124 -110.711 -4645.23 40.7571 -78.6124 40.7571 -4209.83 GPRESSURE: 1676 -4585.09 -112.077 -78.4627 -106.124 -4663.53 46.9519 -82.361 42.8131 -4224.01 ENERGY: 1676 2537.2189 3594.3905 5596.7873 9.9008 -89691.5581 1928.7281 0.0000 0.0000 0.0000 -76024.5326 0.0000 -76024.5326 -76024.5326 0.0000 -4472.6104 -4490.8730 329585.6008 -4472.6104 -4490.8730 LINE MINIMIZER BRACKET: DX 9.67877e-07 8.71089e-06 DU -0.00157426 0.00817923 DUDX -24.1476 -15.5983 61.4657 PRESSURE: 1677 -4562.74 -110.711 -78.6062 -110.711 -4645.21 40.7562 -78.6062 40.7562 -4209.81 GPRESSURE: 1677 -4585.08 -112.073 -78.4582 -106.121 -4663.53 46.9522 -82.3553 42.8135 -4224.01 ENERGY: 1677 2537.2134 3594.3894 5596.7870 9.9009 -89691.5540 1928.7289 0.0000 0.0000 0.0000 -76024.5344 0.0000 -76024.5344 -76024.5344 0.0000 -4472.5853 -4490.8756 329585.6008 -4472.5853 -4490.8756 LINE MINIMIZER BRACKET: DX 8.71089e-07 7.8398e-06 DU -0.00182107 0.0100003 DUDX -15.5983 -7.91027 61.4657 LINE MINIMIZER REDUCING GRADIENT FROM 10890.2 TO 10.8902 PRESSURE: 1678 -4567.09 -113.759 -76.586 -113.759 -4651.09 40.952 -76.586 40.952 -4207.18 GPRESSURE: 1678 -4584.73 -113.288 -77.8723 -109.132 -4666.43 45.491 -80.6563 42.1479 -4217.89 ENERGY: 1678 2537.1082 3594.7272 5596.5629 9.9754 -89696.4581 1928.9004 0.0000 0.0000 0.0000 -76029.1839 0.0000 -76029.1839 -76029.1839 0.0000 -4475.1168 -4489.6841 329585.6008 -4475.1168 -4489.6841 PRESSURE: 1679 -4574.23 -116.925 -74.4769 -116.925 -4659.93 41.1059 -74.4769 41.1059 -4207.12 GPRESSURE: 1679 -4584.81 -114.63 -77.2065 -112.26 -4669.97 44.0238 -78.905 41.4534 -4211.98 ENERGY: 1679 2539.4855 3595.9528 5596.3909 10.1176 -89701.6510 1929.3622 0.0000 0.0000 0.0000 -76030.3420 0.0000 -76030.3420 -76030.3420 0.0000 -4480.4272 -4488.9188 329585.6008 -4480.4272 -4488.9188 LDB: ============= START OF LOAD BALANCING ============== 682.987 LDB: ============== END OF LOAD BALANCING =============== 682.987 LDB: =============== DONE WITH MIGRATION ================ 682.987 PRESSURE: 1680 -4595.74 -123.325 -69.9826 -123.325 -4685.18 41.5047 -69.9826 41.5047 -4214.54 GPRESSURE: 1680 -4585.13 -117.36 -75.6383 -118.579 -4677.62 41.2498 -75.2123 40.149 -4200.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2551.6855 3601.0765 5596.2017 10.6040 -89712.1744 1931.2063 0.0000 0.0000 0.0000 -76021.4003 0.0000 -76021.4003 -76021.4003 0.0000 -4498.4873 -4487.7656 329585.6008 -4498.4873 -4487.7656 LINE MINIMIZER BRACKET: DX 0.000603914 0.00120783 DU -1.15805 8.94168 DUDX -4820.32 1268.48 13527.7 PRESSURE: 1681 -4572.6 -116.283 -74.9161 -116.283 -4657.95 41.108 -74.9161 41.108 -4206.89 GPRESSURE: 1681 -4584.77 -114.354 -77.3555 -111.623 -4669.23 44.3472 -79.2747 41.6249 -4213.1 ENERGY: 1681 2538.8145 3595.6379 5596.4210 10.0839 -89700.5900 1929.2466 0.0000 0.0000 0.0000 -76030.3861 0.0000 -76030.3861 -76030.3861 0.0000 -4479.1440 -4489.0333 329585.6008 -4479.1440 -4489.0333 LINE MINIMIZER BRACKET: DX 0.000483694 0.000120219 DU -1.20217 0.0441118 DUDX -4820.32 54.5852 1268.48 PRESSURE: 1682 -4571.98 -116.039 -75.1008 -116.039 -4657.18 41.1068 -75.1008 41.1068 -4206.83 GPRESSURE: 1682 -4584.77 -114.256 -77.4253 -111.383 -4668.93 44.4749 -79.4298 41.6931 -4213.57 ENERGY: 1682 2538.5722 3595.5212 5596.4337 10.0711 -89700.1703 1929.2034 0.0000 0.0000 0.0000 -76030.3687 0.0000 -76030.3687 -76030.3687 0.0000 -4478.6634 -4489.0888 329585.6008 -4478.6634 -4489.0888 LINE MINIMIZER BRACKET: DX 4.83694e-05 0.000120219 DU -0.0174243 0.0441118 DUDX -433.389 54.5852 1268.48 PRESSURE: 1683 -4572.54 -116.255 -74.9404 -116.255 -4657.87 41.1134 -74.9404 41.1134 -4206.89 GPRESSURE: 1683 -4584.77 -114.341 -77.368 -111.597 -4669.2 44.3656 -79.296 41.6372 -4213.15 ENERGY: 1683 2538.7895 3595.6260 5596.4223 10.0826 -89700.5520 1929.2422 0.0000 0.0000 0.0000 -76030.3894 0.0000 -76030.3894 -76030.3894 0.0000 -4479.0999 -4489.0430 329585.6008 -4479.0999 -4489.0430 LINE MINIMIZER BRACKET: DX 4.35325e-05 4.83694e-06 DU -0.0207322 0.0033079 DUDX -433.389 5.75386 54.5852 LINE MINIMIZER REDUCING GRADIENT FROM 10750.8 TO 10.7508 PRESSURE: 1684 -4593.05 -113.74 -78.0214 -113.74 -4674.61 38.9364 -78.0214 38.9364 -4229.48 GPRESSURE: 1684 -4583.42 -110.826 -80.9092 -109.832 -4665.25 40.8175 -81.369 38.9702 -4216.96 ENERGY: 1684 2544.4068 3597.7834 5596.1525 10.2444 -89712.9956 1929.5622 0.0000 0.0000 0.0000 -76034.8462 0.0000 -76034.8462 -76034.8462 0.0000 -4499.0461 -4488.5445 329585.6008 -4499.0461 -4488.5445 PRESSURE: 1685 -4616.3 -111.221 -81.0127 -111.221 -4693.99 36.9454 -81.0127 36.9454 -4254.86 GPRESSURE: 1685 -4582.47 -107.304 -84.4113 -108.05 -4661.69 37.4278 -83.418 36.4573 -4221.16 ENERGY: 1685 2552.7651 3600.8968 5595.9358 10.4855 -89725.6197 1930.1333 0.0000 0.0000 0.0000 -76035.4032 0.0000 -76035.4032 -76035.4032 0.0000 -4521.7157 -4488.4391 329585.6008 -4521.7157 -4488.4391 PRESSURE: 1686 -4670.43 -106.586 -86.2074 -106.586 -4740.57 33.1824 -86.2074 33.1824 -4313.51 GPRESSURE: 1686 -4581.2 -100.613 -90.7209 -104.83 -4655.62 30.7968 -86.9018 31.5488 -4230.25 ENERGY: 1686 2577.7425 3609.9936 5595.6624 11.2089 -89751.1016 1932.0655 0.0000 0.0000 0.0000 -76024.4288 0.0000 -76024.4288 -76024.4288 0.0000 -4574.8332 -4489.0221 329585.6008 -4574.8332 -4489.0221 LINE MINIMIZER BRACKET: DX 0.000601561 0.00120312 DU -0.557006 10.9744 DUDX -4155.86 2468.29 15828.2 PRESSURE: 1687 -4607.52 -112.147 -79.9604 -112.147 -4686.64 37.622 -79.9604 37.622 -4245.27 GPRESSURE: 1687 -4582.76 -108.596 -83.1717 -108.713 -4662.94 38.6141 -82.6994 37.3312 -4219.54 ENERGY: 1687 2549.4084 3599.6542 5596.0084 10.3886 -89720.9958 1929.8961 0.0000 0.0000 0.0000 -76035.6401 0.0000 -76035.6401 -76035.6401 0.0000 -4513.1432 -4488.4162 329585.6008 -4513.1432 -4488.4162 LINE MINIMIZER BRACKET: DX 0.000382833 0.000218729 DU -0.793902 0.236896 DUDX -4155.86 56.1139 2468.29 PRESSURE: 1688 -4606.03 -112.309 -79.7699 -112.309 -4685.41 37.7495 -79.7699 37.7495 -4243.62 GPRESSURE: 1688 -4582.82 -108.823 -82.9479 -108.828 -4663.19 38.8334 -82.5695 37.4911 -4219.26 ENERGY: 1688 2548.8583 3599.4497 5596.0219 10.3728 -89720.1969 1929.8580 0.0000 0.0000 0.0000 -76035.6363 0.0000 -76035.6363 -76035.6363 0.0000 -4511.6892 -4488.4257 329585.6008 -4511.6892 -4488.4257 LINE MINIMIZER BRACKET: DX 3.82833e-05 0.000218729 DU -0.0037215 0.236896 DUDX -365.585 56.1139 2468.29 PRESSURE: 1689 -4607.25 -112.162 -79.9249 -112.162 -4686.42 37.6457 -79.9249 37.6457 -4244.97 GPRESSURE: 1689 -4582.77 -108.623 -83.1309 -108.718 -4662.99 38.6546 -82.6748 37.3609 -4219.49 ENERGY: 1689 2549.3069 3599.6164 5596.0109 10.3857 -89720.8508 1929.8890 0.0000 0.0000 0.0000 -76035.6418 0.0000 -76035.6418 -76035.6418 0.0000 -4512.8777 -4488.4188 329585.6008 -4512.8777 -4488.4188 LINE MINIMIZER BRACKET: DX 3.12778e-05 7.00552e-06 DU -0.00546061 0.00173911 DUDX -365.585 -21.0618 56.1139 PRESSURE: 1690 -4607.28 -112.161 -79.9301 -112.161 -4686.44 37.6429 -79.9301 37.6429 -4245 GPRESSURE: 1690 -4582.77 -108.621 -83.1368 -108.718 -4662.99 38.6501 -82.6789 37.3576 -4219.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2549.3171 3599.6202 5596.0106 10.3860 -89720.8660 1929.8897 0.0000 0.0000 0.0000 -76035.6423 0.0000 -76035.6423 -76035.6423 0.0000 -4512.9052 -4488.4195 329585.6008 -4512.9052 -4488.4195 LINE MINIMIZER BRACKET: DX 7.00552e-07 6.30497e-06 DU -0.000538913 0.00227802 DUDX -21.0618 -13.348 56.1139 PRESSURE: 1691 -4607.3 -112.161 -79.9348 -112.161 -4686.46 37.6421 -79.9348 37.6421 -4245.02 GPRESSURE: 1691 -4582.77 -108.62 -83.1421 -108.719 -4662.98 38.6478 -82.6825 37.3564 -4219.5 ENERGY: 1691 2549.3262 3599.6236 5596.0104 10.3863 -89720.8770 1929.8904 0.0000 0.0000 0.0000 -76035.6402 0.0000 -76035.6402 -76035.6402 0.0000 -4512.9266 -4488.4168 329585.6008 -4512.9266 -4488.4168 LINE MINIMIZER BRACKET: DX 7.00552e-07 6.30497e-07 DU -0.000538913 0.00218858 DUDX -21.0618 -13.348 -6.42194 PRESSURE: 1692 -4607.28 -112.161 -79.9301 -112.161 -4686.44 37.6429 -79.9301 37.6429 -4245 GPRESSURE: 1692 -4582.77 -108.621 -83.1368 -108.718 -4662.99 38.6501 -82.6789 37.3576 -4219.5 ENERGY: 1692 2549.3171 3599.6202 5596.0106 10.3860 -89720.8660 1929.8897 0.0000 0.0000 0.0000 -76035.6423 0.0000 -76035.6423 -76035.6423 0.0000 -4512.9052 -4488.4195 329585.6008 -4512.9052 -4488.4195 LINE MINIMIZER REDUCING GRADIENT FROM 9846 TO 9.846 PRESSURE: 1693 -4614.92 -112.58 -80.5242 -112.58 -4688.52 37.6227 -80.5242 37.6227 -4241.29 GPRESSURE: 1693 -4591.13 -108.807 -82.5169 -109.035 -4665.64 38.2699 -80.4988 38.3087 -4221.15 ENERGY: 1693 2549.6698 3599.4146 5595.7131 10.5207 -89725.3886 1930.0280 0.0000 0.0000 0.0000 -76040.0425 0.0000 -76040.0425 -76040.0425 0.0000 -4514.9098 -4492.6411 329585.6008 -4514.9098 -4492.6411 PRESSURE: 1694 -4624.93 -113.217 -80.9414 -113.217 -4692.91 37.4507 -80.9414 37.4507 -4240.09 GPRESSURE: 1694 -4599.71 -109.194 -81.7722 -109.549 -4668.55 37.7438 -78.2189 39.1114 -4223.14 ENERGY: 1694 2552.3591 3600.0284 5595.4829 10.7430 -89730.0548 1930.4364 0.0000 0.0000 0.0000 -76041.0049 0.0000 -76041.0049 -76041.0049 0.0000 -4519.3113 -4497.1306 329585.6008 -4519.3113 -4497.1306 PRESSURE: 1695 -4652.11 -114.804 -81.4653 -114.804 -4708.34 37.042 -81.4653 37.042 -4244.55 GPRESSURE: 1695 -4617.56 -110.205 -80.1112 -110.826 -4674.8 36.6269 -73.564 40.6174 -4227.53 ENERGY: 1695 2564.7476 3603.7217 5595.2291 11.4500 -89739.6063 1932.1215 0.0000 0.0000 0.0000 -76032.3363 0.0000 -76032.3363 -76032.3363 0.0000 -4534.9991 -4506.6278 329585.6008 -4534.9991 -4506.6278 LINE MINIMIZER BRACKET: DX 0.000621689 0.00124338 DU -0.962461 8.66863 DUDX -4265.77 1335.4 12628.1 PRESSURE: 1696 -4622.35 -113.062 -80.8785 -113.062 -4691.69 37.5132 -80.8785 37.5132 -4240.19 GPRESSURE: 1696 -4597.65 -109.098 -81.9735 -109.423 -4667.85 37.8877 -78.7742 38.9501 -4222.7 ENERGY: 1696 2551.5286 3599.8133 5595.5302 10.6838 -89728.9611 1930.3171 0.0000 0.0000 0.0000 -76041.0882 0.0000 -76041.0882 -76041.0882 0.0000 -4518.0791 -4496.0673 329585.6008 -4518.0791 -4496.0673 LINE MINIMIZER BRACKET: DX 0.000477733 0.000143956 DU -1.04574 0.0832752 DUDX -4265.77 36.2957 1335.4 PRESSURE: 1697 -4621.57 -113.003 -80.8623 -113.003 -4691.31 37.5456 -80.8623 37.5456 -4240.23 GPRESSURE: 1697 -4597.01 -109.059 -82.0483 -109.374 -4667.62 37.9456 -78.9642 38.9073 -4222.53 ENERGY: 1697 2551.2806 3599.7516 5595.5467 10.6651 -89728.6040 1930.2808 0.0000 0.0000 0.0000 -76041.0791 0.0000 -76041.0791 -76041.0791 0.0000 -4517.7033 -4495.7229 329585.6008 -4517.7033 -4495.7229 LINE MINIMIZER BRACKET: DX 4.77733e-05 0.000143956 DU -0.00906351 0.0832752 DUDX -394.488 36.2957 1335.4 PRESSURE: 1698 -4622.28 -113.057 -80.8776 -113.057 -4691.66 37.5207 -80.8776 37.5207 -4240.21 GPRESSURE: 1698 -4597.59 -109.094 -81.9818 -109.419 -4667.84 37.8982 -78.7934 38.9496 -4222.69 ENERGY: 1698 2551.5032 3599.8069 5595.5318 10.6819 -89728.9308 1930.3134 0.0000 0.0000 0.0000 -76041.0937 0.0000 -76041.0937 -76041.0937 0.0000 -4518.0473 -4496.0393 329585.6008 -4518.0473 -4496.0393 LINE MINIMIZER BRACKET: DX 4.2996e-05 4.77733e-06 DU -0.0145894 0.00552588 DUDX -394.488 -6.83215 36.2957 LINE MINIMIZER REDUCING GRADIENT FROM 10162.3 TO 10.1623 PRESSURE: 1699 -4602.95 -114.457 -78.7023 -114.457 -4671.74 34.2446 -78.7023 34.2446 -4221.35 GPRESSURE: 1699 -4596.36 -112.047 -80.4224 -112.233 -4667.8 34.523 -77.565 36.2327 -4222.75 ENERGY: 1699 2544.7966 3597.8973 5595.3213 10.7051 -89724.7587 1930.2758 0.0000 0.0000 0.0000 -76045.7626 0.0000 -76045.7626 -76045.7626 0.0000 -4498.6785 -4495.6361 329585.6008 -4498.6785 -4495.6361 PRESSURE: 1700 -4586.04 -116.041 -76.4097 -116.041 -4654.35 30.9395 -76.4097 30.9395 -4204.85 GPRESSURE: 1700 -4595.37 -115.205 -78.7571 -115.234 -4668.17 31.1378 -76.2404 33.4908 -4223 TIMING: 1700 CPU: 666.264, 0.383972/step Wall: 666.264, 0.383972/step, 0.245316 hours remaining, 2553.117188 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 2540.1128 3596.6024 5595.1619 10.7760 -89720.8023 1930.5085 0.0000 0.0000 0.0000 -76047.6407 0.0000 -76047.6407 -76047.6407 0.0000 -4481.7488 -4495.5099 329585.6008 -4481.7488 -4495.5099 PRESSURE: 1701 -4558.79 -119.266 -71.477 -119.266 -4626.37 24.2925 -71.477 24.2925 -4178.3 GPRESSURE: 1701 -4593.35 -121.602 -75.123 -121.295 -4669.28 24.3953 -73.3166 27.9973 -4223.42 ENERGY: 1701 2536.8314 3595.8582 5594.9928 11.0619 -89712.9546 1931.8252 0.0000 0.0000 0.0000 -76042.3852 0.0000 -76042.3852 -76042.3852 0.0000 -4454.4857 -4495.3500 329585.6008 -4454.4857 -4495.3500 LINE MINIMIZER BRACKET: DX 0.000603881 0.00120776 DU -1.87813 5.2555 DUDX -5381.4 -582.037 9091.8 PRESSURE: 1702 -4582.95 -116.35 -75.9391 -116.35 -4651.15 30.3215 -75.9391 30.3215 -4201.79 GPRESSURE: 1702 -4595.2 -115.829 -78.4165 -115.828 -4668.26 30.5058 -75.9671 32.9895 -4223.02 ENERGY: 1702 2539.4191 3596.4172 5595.1360 10.7959 -89720.0188 1930.5883 0.0000 0.0000 0.0000 -76047.6623 0.0000 -76047.6623 -76047.6623 0.0000 -4478.6337 -4495.4943 329585.6008 -4478.6337 -4495.4943 LINE MINIMIZER BRACKET: DX 0.000120776 0.00108699 DU -0.021571 5.27707 DUDX -582.037 380.362 9091.8 PRESSURE: 1703 -4584.01 -116.257 -76.0909 -116.257 -4652.25 30.5391 -76.0909 30.5391 -4202.85 GPRESSURE: 1703 -4595.27 -115.628 -78.5228 -115.639 -4668.24 30.7287 -76.0512 33.1678 -4223.04 ENERGY: 1703 2539.6460 3596.4775 5595.1446 10.7889 -89720.3004 1930.5599 0.0000 0.0000 0.0000 -76047.6836 0.0000 -76047.6836 -76047.6836 0.0000 -4479.7016 -4495.5180 329585.6008 -4479.7016 -4495.5180 LINE MINIMIZER BRACKET: DX 7.96836e-05 4.10927e-05 DU -0.0428705 0.0212995 DUDX -582.037 52.7453 380.362 PRESSURE: 1704 -4584.22 -116.23 -76.1221 -116.23 -4652.45 30.5828 -76.1221 30.5828 -4203.04 GPRESSURE: 1704 -4595.29 -115.58 -78.5451 -115.595 -4668.23 30.7736 -76.0695 33.2038 -4223.03 ENERGY: 1704 2539.6911 3596.4895 5595.1463 10.7876 -89720.3513 1930.5545 0.0000 0.0000 0.0000 -76047.6823 0.0000 -76047.6823 -76047.6823 0.0000 -4479.9054 -4495.5179 329585.6008 -4479.9054 -4495.5179 LINE MINIMIZER BRACKET: DX 7.96836e-06 4.10927e-05 DU -0.00121903 0.0212995 DUDX -10.7787 52.7453 380.362 PRESSURE: 1705 -4584.04 -116.254 -76.0955 -116.254 -4652.27 30.5414 -76.0955 30.5414 -4202.87 GPRESSURE: 1705 -4595.28 -115.621 -78.5263 -115.633 -4668.24 30.7309 -76.0542 33.1691 -4223.03 ENERGY: 1705 2539.6518 3596.4790 5595.1448 10.7887 -89720.3052 1930.5592 0.0000 0.0000 0.0000 -76047.6817 0.0000 -76047.6817 -76047.6817 0.0000 -4479.7257 -4495.5158 329585.6008 -4479.7257 -4495.5158 LINE MINIMIZER BRACKET: DX 1.02147e-06 4.10927e-05 DU -0.00187403 0.0212995 DUDX 44.5842 52.7453 380.362 PRESSURE: 1706 -4584.01 -116.257 -76.0909 -116.257 -4652.25 30.5391 -76.0909 30.5391 -4202.85 GPRESSURE: 1706 -4595.27 -115.628 -78.5228 -115.639 -4668.24 30.7287 -76.0512 33.1678 -4223.04 ENERGY: 1706 2539.6460 3596.4775 5595.1446 10.7889 -89720.3004 1930.5599 0.0000 0.0000 0.0000 -76047.6836 0.0000 -76047.6836 -76047.6836 0.0000 -4479.7016 -4495.5180 329585.6008 -4479.7016 -4495.5180 LINE MINIMIZER REDUCING GRADIENT FROM 11643.2 TO 11.6432 PRESSURE: 1707 -4578.85 -113.936 -78.609 -113.936 -4645.69 31.6183 -78.609 31.6183 -4211.11 GPRESSURE: 1707 -4587.02 -114.415 -82.8917 -114.811 -4660.85 31.6204 -80.7718 33.5039 -4227.2 ENERGY: 1707 2538.4172 3596.6099 5594.9175 10.6153 -89724.2855 1931.1841 0.0000 0.0000 0.0000 -76052.5416 0.0000 -76052.5416 -76052.5416 0.0000 -4478.5470 -4491.6902 329585.6008 -4478.5470 -4491.6902 PRESSURE: 1708 -4576.35 -111.749 -80.9559 -111.749 -4641.91 32.6772 -80.9559 32.6772 -4222.15 GPRESSURE: 1708 -4578.93 -113.331 -87.0839 -114.094 -4653.82 32.4867 -85.3364 33.8092 -4231.7 ENERGY: 1708 2539.2479 3597.4135 5594.7438 10.4919 -89728.5763 1932.1896 0.0000 0.0000 0.0000 -76054.4896 0.0000 -76054.4896 -76054.4896 0.0000 -4480.1344 -4488.1500 329585.6008 -4480.1344 -4488.1500 PRESSURE: 1709 -4578.73 -107.741 -84.9461 -107.741 -4641.95 34.489 -84.9461 34.489 -4251.77 GPRESSURE: 1709 -4562.57 -111.503 -94.7724 -112.989 -4640.14 33.9008 -93.8094 34.0691 -4240.91 ENERGY: 1709 2547.1163 3601.0319 5594.5549 10.3965 -89737.5320 1935.4262 0.0000 0.0000 0.0000 -76049.0062 0.0000 -76049.0062 -76049.0062 0.0000 -4490.8183 -4481.2070 329585.6008 -4490.8183 -4481.2070 LINE MINIMIZER BRACKET: DX 0.00055773 0.00111546 DU -1.94809 5.48343 DUDX -6163.66 -649.672 10539 PRESSURE: 1710 -4576.12 -111.316 -81.3967 -111.316 -4641.39 32.8682 -81.3967 32.8682 -4224.63 GPRESSURE: 1710 -4577.28 -113.119 -87.8952 -113.952 -4652.37 32.6407 -86.2248 33.8482 -4232.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2539.6617 3597.6547 5594.7154 10.4732 -89729.4157 1932.4381 0.0000 0.0000 0.0000 -76054.4725 0.0000 -76054.4725 -76054.4725 0.0000 -4480.7140 -4487.4101 329585.6008 -4480.7140 -4487.4101 LINE MINIMIZER BRACKET: DX 0.00055773 0.000111546 DU -1.94809 0.017135 DUDX -6163.66 -649.672 458.657 PRESSURE: 1711 -4576.23 -111.568 -81.1338 -111.568 -4641.66 32.7547 -81.1338 32.7547 -4223.11 GPRESSURE: 1711 -4578.25 -113.239 -87.4097 -114.031 -4653.2 32.5496 -85.694 33.8256 -4232.03 ENERGY: 1711 2539.4053 3597.5078 5594.7321 10.4841 -89728.8942 1932.2882 0.0000 0.0000 0.0000 -76054.4768 0.0000 -76054.4768 -76054.4768 0.0000 -4480.3321 -4487.8262 329585.6008 -4480.3321 -4487.8262 LINE MINIMIZER BRACKET: DX 0.00055773 4.51074e-05 DU -1.94809 0.0128385 DUDX -6163.66 -649.672 -201.735 PRESSURE: 1712 -4576.35 -111.749 -80.9559 -111.749 -4641.91 32.6772 -80.9559 32.6772 -4222.15 GPRESSURE: 1712 -4578.93 -113.331 -87.0839 -114.094 -4653.82 32.4867 -85.3364 33.8092 -4231.7 ENERGY: 1712 2539.2479 3597.4135 5594.7438 10.4919 -89728.5763 1932.1896 0.0000 0.0000 0.0000 -76054.4896 0.0000 -76054.4896 -76054.4896 0.0000 -4480.1344 -4488.1500 329585.6008 -4480.1344 -4488.1500 LINE MINIMIZER REDUCING GRADIENT FROM 10637.7 TO 10.6377 PRESSURE: 1713 -4597.16 -112.899 -81.1888 -112.899 -4664.33 31.7498 -81.1888 31.7498 -4242.29 GPRESSURE: 1713 -4581.24 -114.016 -85.514 -114.109 -4657.42 30.9719 -83.3741 32.5051 -4233.64 ENERGY: 1713 2545.3457 3598.6177 5594.4964 10.2425 -89741.3716 1933.6635 0.0000 0.0000 0.0000 -76059.0057 0.0000 -76059.0057 -76059.0057 0.0000 -4501.2595 -4490.7659 329585.6008 -4501.2595 -4490.7659 PRESSURE: 1714 -4620.31 -114.287 -81.254 -114.287 -4689.31 30.7107 -81.254 30.7107 -4264.73 GPRESSURE: 1714 -4583.7 -114.919 -83.767 -114.34 -4661.44 29.3576 -81.2483 31.089 -4235.71 ENERGY: 1714 2553.8977 3600.6457 5594.3068 10.0744 -89754.3397 1935.4601 0.0000 0.0000 0.0000 -76059.9550 0.0000 -76059.9550 -76059.9550 0.0000 -4524.7827 -4493.6150 329585.6008 -4524.7827 -4493.6150 PRESSURE: 1715 -4673.46 -117.585 -81.0275 -117.585 -4746.35 28.5042 -81.0275 28.5042 -4316.76 GPRESSURE: 1715 -4588.86 -117.22 -79.854 -115.269 -4670.22 26.028 -76.6473 28.1252 -4240.48 ENERGY: 1715 2578.3969 3607.1713 5594.1062 9.9831 -89780.7093 1940.0896 0.0000 0.0000 0.0000 -76050.9623 0.0000 -76050.9623 -76050.9623 0.0000 -4578.8595 -4499.8521 329585.6008 -4578.8595 -4499.8521 LINE MINIMIZER BRACKET: DX 0.000595706 0.00119141 DU -0.949206 8.99267 DUDX -4602.01 1470.54 13758.7 PRESSURE: 1716 -4614.55 -113.944 -81.2552 -113.944 -4683.11 30.9918 -81.2552 30.9918 -4259.13 GPRESSURE: 1716 -4583.1 -114.694 -84.2072 -114.28 -4660.47 29.7771 -81.7727 31.4587 -4235.19 ENERGY: 1716 2551.6213 3600.0839 5594.3470 10.1073 -89751.2191 1934.9987 0.0000 0.0000 0.0000 -76060.0608 0.0000 -76060.0608 -76060.0608 0.0000 -4518.9283 -4492.9198 329585.6008 -4518.9283 -4492.9198 LINE MINIMIZER BRACKET: DX 0.000452752 0.000142954 DU -1.0551 0.105898 DUDX -4602.01 8.83932 1470.54 LINE MINIMIZER REDUCING GRADIENT FROM 10585.3 TO 10.5853 PRESSURE: 1717 -4612.25 -114.844 -79.9546 -114.844 -4687.01 27.5723 -79.9546 27.5723 -4268.04 GPRESSURE: 1717 -4580.87 -115.178 -80.3745 -113.772 -4661.49 26.9593 -78.8325 29.5187 -4240.27 ENERGY: 1717 2552.9466 3600.5627 5594.1186 9.9672 -89758.2385 1936.3071 0.0000 0.0000 0.0000 -76064.3363 0.0000 -76064.3363 -76064.3363 0.0000 -4522.4335 -4494.2111 329585.6008 -4522.4335 -4494.2111 PRESSURE: 1718 -4612.46 -115.879 -78.5441 -115.879 -4693.4 24.1331 -78.5441 24.1331 -4279.58 GPRESSURE: 1718 -4578.88 -115.804 -76.4364 -113.404 -4662.8 24.1669 -75.8155 27.6042 -4245.74 ENERGY: 1718 2556.7256 3601.9153 5593.9447 9.8912 -89765.4226 1937.8951 0.0000 0.0000 0.0000 -76065.0507 0.0000 -76065.0507 -76065.0507 0.0000 -4528.4787 -4495.8058 329585.6008 -4528.4787 -4495.8058 PRESSURE: 1719 -4620.1 -118.501 -75.459 -118.501 -4713.82 17.1198 -75.459 17.1198 -4309.87 GPRESSURE: 1719 -4575.32 -117.628 -68.3398 -113.193 -4666.48 18.5437 -69.6322 23.7468 -4257.14 ENERGY: 1719 2571.6578 3607.2398 5593.7597 9.9329 -89780.1113 1941.9693 0.0000 0.0000 0.0000 -76055.5519 0.0000 -76055.5519 -76055.5519 0.0000 -4547.9295 -4499.6500 329585.6008 -4547.9295 -4499.6500 LINE MINIMIZER BRACKET: DX 0.00057352 0.00114704 DU -0.71444 9.49884 DUDX -4310.98 1985.37 14684.1 PRESSURE: 1720 -4612.1 -115.515 -79.022 -115.515 -4691.18 25.2107 -79.022 25.2107 -4275.79 GPRESSURE: 1720 -4579.44 -115.562 -77.6891 -113.469 -4662.37 25.0435 -76.7807 28.2074 -4244.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2555.3033 3601.4068 5593.9924 9.9077 -89763.2033 1937.3766 0.0000 0.0000 0.0000 -76065.2165 0.0000 -76065.2165 -76065.2165 0.0000 -4526.3583 -4495.2897 329585.6008 -4526.3583 -4495.2897 LINE MINIMIZER BRACKET: DX 0.000397317 0.000176203 DU -0.880189 0.165749 DUDX -4310.98 47.9581 1985.37 PRESSURE: 1721 -4612.04 -115.437 -79.1178 -115.437 -4690.67 25.4555 -79.1178 25.4555 -4274.89 GPRESSURE: 1721 -4579.56 -115.512 -77.9588 -113.488 -4662.24 25.2432 -76.9884 28.3477 -4243.59 ENERGY: 1721 2555.0147 3601.3035 5594.0038 9.9123 -89762.6642 1937.2635 0.0000 0.0000 0.0000 -76065.1665 0.0000 -76065.1665 -76065.1665 0.0000 -4525.8653 -4495.1301 329585.6008 -4525.8653 -4495.1301 LINE MINIMIZER BRACKET: DX 3.97317e-05 0.000176203 DU -0.0499893 0.165749 DUDX -388.507 47.9581 1985.37 PRESSURE: 1722 -4612.11 -115.51 -79.0322 -115.51 -4691.13 25.2327 -79.0322 25.2327 -4275.7 GPRESSURE: 1722 -4579.47 -115.559 -77.7169 -113.473 -4662.36 25.061 -76.8017 28.2186 -4244.01 ENERGY: 1722 2555.2739 3601.3963 5593.9935 9.9082 -89763.1538 1937.3652 0.0000 0.0000 0.0000 -76065.2168 0.0000 -76065.2168 -76065.2168 0.0000 -4526.3137 -4495.2790 329585.6008 -4526.3137 -4495.2790 LINE MINIMIZER BRACKET: DX 3.57585e-05 3.97317e-06 DU -0.0502585 0.000269135 DUDX -388.507 4.27966 47.9581 LINE MINIMIZER REDUCING GRADIENT FROM 10491.9 TO 10.4919 PRESSURE: 1723 -4590.64 -115.351 -80.1151 -115.351 -4663.36 26.2933 -80.1151 26.2933 -4260.39 GPRESSURE: 1723 -4580.42 -115.086 -78.8794 -112.115 -4653.73 26.384 -79.7477 30.5825 -4245.07 ENERGY: 1723 2547.9968 3600.6414 5593.7867 9.8503 -89760.3056 1938.2301 0.0000 0.0000 0.0000 -76069.8003 0.0000 -76069.8003 -76069.8003 0.0000 -4504.7942 -4493.0733 329585.6008 -4504.7942 -4493.0733 PRESSURE: 1724 -4571.61 -115.315 -81.0914 -115.315 -4637.99 27.3039 -81.0914 27.3039 -4247.29 GPRESSURE: 1724 -4581.48 -114.743 -79.9394 -110.854 -4645.33 27.7007 -82.6235 32.9301 -4246.09 ENERGY: 1724 2542.6174 3600.6694 5593.6323 9.8423 -89757.5333 1939.3717 0.0000 0.0000 0.0000 -76071.4002 0.0000 -76071.4002 -76071.4002 0.0000 -4485.6303 -4490.9671 329585.6008 -4485.6303 -4490.9671 PRESSURE: 1725 -4540.89 -115.624 -82.7852 -115.624 -4593.96 29.1129 -82.7852 29.1129 -4228.11 GPRESSURE: 1725 -4583.97 -114.417 -81.8335 -108.651 -4628.58 30.2276 -88.1854 37.5378 -4248.39 ENERGY: 1725 2537.5558 3603.0700 5593.4786 9.9773 -89752.2217 1942.5429 0.0000 0.0000 0.0000 -76065.5970 0.0000 -76065.5970 -76065.5970 0.0000 -4454.3218 -4486.9808 329585.6008 -4454.3218 -4486.9808 LINE MINIMIZER BRACKET: DX 0.000571152 0.0011423 DU -1.5999 5.80328 DUDX -5349.1 -187.841 10224.4 PRESSURE: 1726 -4568.09 -115.337 -81.2668 -115.337 -4633.18 27.5064 -81.2668 27.5064 -4244.96 GPRESSURE: 1726 -4581.71 -114.701 -80.1336 -110.627 -4643.64 27.9684 -83.1807 33.408 -4246.31 ENERGY: 1726 2541.7692 3600.7689 5593.6076 9.8467 -89756.9842 1939.6345 0.0000 0.0000 0.0000 -76071.3573 0.0000 -76071.3573 -76071.3573 0.0000 -4482.0746 -4490.5531 329585.6008 -4482.0746 -4490.5531 LINE MINIMIZER BRACKET: DX 0.000571152 0.00011423 DU -1.5999 0.0429265 DUDX -5349.1 -187.841 847.033 PRESSURE: 1727 -4571.02 -115.329 -81.1154 -115.329 -4637.2 27.3158 -81.1154 27.3158 -4246.89 GPRESSURE: 1727 -4581.53 -114.747 -79.9663 -110.826 -4645.07 27.7237 -82.7101 32.9876 -4246.12 ENERGY: 1727 2542.4708 3600.6838 5593.6280 9.8429 -89757.4475 1939.4147 0.0000 0.0000 0.0000 -76071.4073 0.0000 -76071.4073 -76071.4073 0.0000 -4485.0382 -4490.9054 329585.6008 -4485.0382 -4490.9054 LINE MINIMIZER BRACKET: DX 1.90348e-05 9.51956e-05 DU -0.00705621 0.0499827 DUDX -187.841 -15.4831 847.033 PRESSURE: 1728 -4570.72 -115.339 -81.1308 -115.339 -4636.8 27.3243 -81.1308 27.3243 -4246.69 GPRESSURE: 1728 -4581.54 -114.751 -79.9827 -110.815 -4644.92 27.7372 -82.7572 33.0182 -4246.13 ENERGY: 1728 2542.3982 3600.6914 5593.6259 9.8432 -89757.3963 1939.4363 0.0000 0.0000 0.0000 -76071.4013 0.0000 -76071.4013 -76071.4013 0.0000 -4484.7333 -4490.8646 329585.6008 -4484.7333 -4490.8646 LINE MINIMIZER BRACKET: DX 1.90348e-05 9.51956e-06 DU -0.00705621 0.00601821 DUDX -187.841 -15.4831 70.7915 PRESSURE: 1729 -4570.99 -115.328 -81.1151 -115.328 -4637.16 27.3172 -81.1151 27.3172 -4246.87 GPRESSURE: 1729 -4581.53 -114.745 -79.966 -110.823 -4645.05 27.7255 -82.7131 32.9907 -4246.13 ENERGY: 1729 2542.4635 3600.6846 5593.6278 9.8429 -89757.4439 1939.4168 0.0000 0.0000 0.0000 -76071.4082 0.0000 -76071.4082 -76071.4082 0.0000 -4485.0094 -4490.9029 329585.6008 -4485.0094 -4490.9029 LINE MINIMIZER BRACKET: DX 9.51956e-07 8.5676e-06 DU -0.000927211 0.00694542 DUDX -15.4831 -6.86046 70.7915 LINE MINIMIZER REDUCING GRADIENT FROM 8948.25 TO 8.94825 PRESSURE: 1730 -4569.21 -115.216 -80.6148 -115.216 -4632.54 29.8362 -80.6148 29.8362 -4236.5 GPRESSURE: 1730 -4582.16 -114.194 -80.0599 -109.74 -4643.02 27.6638 -82.9097 34.1989 -4239.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2540.8618 3600.9348 5593.4288 9.8525 -89761.4810 1940.9866 0.0000 0.0000 0.0000 -76075.4166 0.0000 -76075.4166 -76075.4166 0.0000 -4479.4157 -4488.1601 329585.6008 -4479.4157 -4488.1601 PRESSURE: 1731 -4569.71 -115.199 -79.9753 -115.199 -4630.05 32.2988 -79.9753 32.2988 -4228.17 GPRESSURE: 1731 -4583.1 -113.758 -80.0377 -108.765 -4641.23 27.5662 -82.9761 35.3691 -4232.59 ENERGY: 1731 2541.1124 3601.9409 5593.2760 9.9097 -89765.6494 1942.7871 0.0000 0.0000 0.0000 -76076.6234 0.0000 -76076.6234 -76076.6234 0.0000 -4475.9765 -4485.6430 329585.6008 -4475.9765 -4485.6430 PRESSURE: 1732 -4576.71 -115.314 -78.7222 -115.314 -4630.9 37.0311 -78.7222 37.0311 -4218.16 GPRESSURE: 1732 -4585.13 -113.108 -80.0667 -107.006 -4637.85 27.2755 -83.2199 37.5906 -4219.98 ENERGY: 1732 2547.1882 3606.2146 5593.1097 10.1684 -89774.1528 1947.1266 0.0000 0.0000 0.0000 -76070.3452 0.0000 -76070.3452 -76070.3452 0.0000 -4475.2538 -4480.9869 329585.6008 -4475.2538 -4480.9869 LINE MINIMIZER BRACKET: DX 0.000611727 0.00122345 DU -1.20681 6.27823 DUDX -4309.64 348.915 9748.12 PRESSURE: 1733 -4569.54 -115.179 -80.0396 -115.179 -4630.19 32.0453 -80.0396 32.0453 -4228.91 GPRESSURE: 1733 -4582.98 -113.78 -80.038 -108.84 -4641.38 27.5676 -82.9675 35.2418 -4233.26 ENERGY: 1733 2541.0039 3601.8063 5593.2892 9.9018 -89765.2175 1942.5964 0.0000 0.0000 0.0000 -76076.6200 0.0000 -76076.6200 -76076.6200 0.0000 -4476.2129 -4485.8744 329585.6008 -4476.2129 -4485.8744 LINE MINIMIZER BRACKET: DX 6.11727e-05 0.00122345 DU -0.00345682 6.27823 DUDX -117.812 348.915 9748.12 PRESSURE: 1734 -4569.63 -115.178 -80.0016 -115.178 -4630.08 32.19 -80.0016 32.19 -4228.48 GPRESSURE: 1734 -4583.04 -113.756 -80.0359 -108.785 -4641.27 27.5668 -82.9706 35.3144 -4232.88 ENERGY: 1734 2541.0634 3601.8820 5593.2816 9.9063 -89765.4524 1942.7047 0.0000 0.0000 0.0000 -76076.6144 0.0000 -76076.6144 -76076.6144 0.0000 -4476.0627 -4485.7296 329585.6008 -4476.0627 -4485.7296 LINE MINIMIZER BRACKET: DX 2.63232e-05 0.00122345 DU -0.00903847 6.27823 DUDX 148.112 348.915 9748.12 PRESSURE: 1735 -4569.71 -115.199 -79.9753 -115.199 -4630.05 32.2988 -79.9753 32.2988 -4228.17 GPRESSURE: 1735 -4583.1 -113.758 -80.0377 -108.765 -4641.23 27.5662 -82.9761 35.3691 -4232.59 ENERGY: 1735 2541.1124 3601.9409 5593.2760 9.9097 -89765.6494 1942.7871 0.0000 0.0000 0.0000 -76076.6234 0.0000 -76076.6234 -76076.6234 0.0000 -4475.9765 -4485.6430 329585.6008 -4475.9765 -4485.6430 LINE MINIMIZER REDUCING GRADIENT FROM 11314.5 TO 11.3145 PRESSURE: 1736 -4584.63 -114.843 -78.1041 -114.843 -4647.16 28.6318 -78.1041 28.6318 -4242.68 GPRESSURE: 1736 -4581.18 -114.14 -77.8212 -108.24 -4644.51 21.9608 -81.0658 30.7322 -4234.91 ENERGY: 1736 2545.0953 3603.9343 5593.0088 10.0260 -89777.8893 1944.9823 0.0000 0.0000 0.0000 -76080.8426 0.0000 -76080.8426 -76080.8426 0.0000 -4491.4906 -4486.8654 329585.6008 -4491.4906 -4486.8654 PRESSURE: 1737 -4602.29 -114.55 -76.0979 -114.55 -4666.78 24.9254 -76.0979 24.9254 -4259.9 GPRESSURE: 1737 -4579.47 -114.612 -75.4854 -107.797 -4647.87 16.3127 -79.0484 26.062 -4237.45 ENERGY: 1737 2551.4358 3606.6794 5592.7876 10.1958 -89790.2182 1947.4916 0.0000 0.0000 0.0000 -76081.6281 0.0000 -76081.6281 -76081.6281 0.0000 -4509.6538 -4488.2645 329585.6008 -4509.6538 -4488.2645 PRESSURE: 1738 -4645.94 -114.052 -71.8707 -114.052 -4714.3 17.4128 -71.8707 17.4128 -4302.44 GPRESSURE: 1738 -4576.8 -115.72 -70.6426 -107.072 -4655.7 4.92792 -74.8671 16.621 -4243.18 ENERGY: 1738 2571.2280 3614.4284 5592.4826 10.6957 -89815.4521 1953.5243 0.0000 0.0000 0.0000 -76073.0931 0.0000 -76073.0931 -76073.0931 0.0000 -4554.2264 -4491.8902 329585.6008 -4554.2264 -4491.8902 LINE MINIMIZER BRACKET: DX 0.0005274 0.0010548 DU -0.785478 8.53501 DUDX -4876.1 1606.42 14749.3 PRESSURE: 1739 -4597.4 -114.64 -76.6051 -114.64 -4661.38 25.8895 -76.6051 25.8895 -4255.13 GPRESSURE: 1739 -4579.86 -114.504 -76.0746 -107.921 -4646.93 17.7799 -79.5559 27.278 -4236.73 ENERGY: 1739 2549.5638 3605.8949 5592.8406 10.1466 -89786.9694 1946.8094 0.0000 0.0000 0.0000 -76081.7141 0.0000 -76081.7141 -76081.7141 0.0000 -4504.6391 -4487.8370 329585.6008 -4504.6391 -4487.8370 LINE MINIMIZER BRACKET: DX 0.000390563 0.000136836 DU -0.871529 0.0860512 DUDX -4876.1 -79.8441 1606.42 PRESSURE: 1740 -4597.88 -114.634 -76.5462 -114.634 -4661.91 25.804 -76.5462 25.804 -4255.59 GPRESSURE: 1740 -4579.82 -114.517 -76.0074 -107.911 -4647.01 17.6436 -79.4974 27.1674 -4236.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2549.7439 3605.9710 5592.8351 10.1513 -89787.2872 1946.8766 0.0000 0.0000 0.0000 -76081.7092 0.0000 -76081.7092 -76081.7092 0.0000 -4505.1246 -4487.8724 329585.6008 -4505.1246 -4487.8724 LINE MINIMIZER BRACKET: DX 0.000390563 1.36836e-05 DU -0.871529 0.00493746 DUDX -4876.1 -79.8441 88.5325 PRESSURE: 1741 -4597.45 -114.636 -76.6035 -114.636 -4661.44 25.8791 -76.6035 25.8791 -4255.18 GPRESSURE: 1741 -4579.85 -114.502 -76.0721 -107.917 -4646.94 17.7642 -79.5543 27.2652 -4236.74 ENERGY: 1741 2549.5818 3605.9025 5592.8400 10.1471 -89787.0051 1946.8161 0.0000 0.0000 0.0000 -76081.7176 0.0000 -76081.7176 -76081.7176 0.0000 -4504.6921 -4487.8450 329585.6008 -4504.6921 -4487.8450 LINE MINIMIZER BRACKET: DX 1.36836e-06 1.23153e-05 DU -0.00348757 0.00842503 DUDX -79.8441 -63.0515 88.5325 PRESSURE: 1742 -4597.5 -114.636 -76.6007 -114.636 -4661.49 25.8696 -76.6007 25.8696 -4255.22 GPRESSURE: 1742 -4579.85 -114.503 -76.0688 -107.917 -4646.95 17.75 -79.5513 27.253 -4236.74 ENERGY: 1742 2549.5979 3605.9093 5592.8395 10.1475 -89787.0342 1946.8222 0.0000 0.0000 0.0000 -76081.7178 0.0000 -76081.7178 -76081.7178 0.0000 -4504.7363 -4487.8489 329585.6008 -4504.7363 -4487.8489 LINE MINIMIZER BRACKET: DX 1.23153e-06 1.10838e-05 DU -0.000132196 0.00855723 DUDX -63.0515 -47.8822 88.5325 PRESSURE: 1743 -4597.53 -114.634 -76.5998 -114.634 -4661.53 25.8631 -76.5998 25.8631 -4255.26 GPRESSURE: 1743 -4579.84 -114.502 -76.0671 -107.915 -4646.95 17.7395 -79.5504 27.2443 -4236.74 ENERGY: 1743 2549.6125 3605.9155 5592.8391 10.1479 -89787.0569 1946.8276 0.0000 0.0000 0.0000 -76081.7144 0.0000 -76081.7144 -76081.7144 0.0000 -4504.7721 -4487.8481 329585.6008 -4504.7721 -4487.8481 LINE MINIMIZER BRACKET: DX 1.23153e-06 1.10838e-06 DU -0.000132196 0.00338193 DUDX -63.0515 -47.8822 -34.2158 PRESSURE: 1744 -4597.5 -114.636 -76.6007 -114.636 -4661.49 25.8696 -76.6007 25.8696 -4255.22 GPRESSURE: 1744 -4579.85 -114.503 -76.0688 -107.917 -4646.95 17.75 -79.5513 27.253 -4236.74 ENERGY: 1744 2549.5979 3605.9093 5592.8395 10.1475 -89787.0342 1946.8222 0.0000 0.0000 0.0000 -76081.7178 0.0000 -76081.7178 -76081.7178 0.0000 -4504.7363 -4487.8489 329585.6008 -4504.7363 -4487.8489 LINE MINIMIZER REDUCING GRADIENT FROM 10726.4 TO 10.7264 PRESSURE: 1745 -4605.17 -113.899 -78.1688 -113.899 -4666 23.5194 -78.1688 23.5194 -4260.38 GPRESSURE: 1745 -4579.22 -115.662 -75.8782 -108.545 -4645.87 15.4538 -80.1098 24.7477 -4239.03 ENERGY: 1745 2551.4342 3606.5558 5592.5638 10.2176 -89795.8907 1948.8347 0.0000 0.0000 0.0000 -76086.2846 0.0000 -76086.2846 -76086.2846 0.0000 -4510.5176 -4488.0407 329585.6008 -4510.5176 -4488.0407 PRESSURE: 1746 -4615.44 -113.32 -79.5891 -113.32 -4672.86 21.0197 -79.5891 21.0197 -4268.02 GPRESSURE: 1746 -4578.81 -117.005 -75.5497 -109.346 -4644.91 13.0047 -80.5452 22.0803 -4241.48 ENERGY: 1746 2555.1493 3607.7889 5592.3235 10.3308 -89804.8971 1951.1211 0.0000 0.0000 0.0000 -76088.1834 0.0000 -76088.1834 -76088.1834 0.0000 -4518.7735 -4488.4007 329585.6008 -4518.7735 -4488.4007 PRESSURE: 1747 -4643.28 -112.459 -82.4997 -112.459 -4693.45 16.2314 -82.4997 16.2314 -4290.57 GPRESSURE: 1747 -4578.19 -120.038 -75.0347 -111.301 -4643.19 8.27501 -81.5905 16.9141 -4246.64 ENERGY: 1747 2568.2414 3612.0161 5591.9493 10.6872 -89823.1668 1956.5738 0.0000 0.0000 0.0000 -76083.6990 0.0000 -76083.6990 -76083.6990 0.0000 -4542.4329 -4489.3382 329585.6008 -4542.4329 -4489.3382 LINE MINIMIZER BRACKET: DX 0.000551386 0.00110277 DU -1.89875 4.48436 DUDX -5812.49 -867.881 9149.43 PRESSURE: 1748 -4617.82 -113.239 -79.8826 -113.239 -4674.52 20.5258 -79.8826 20.5258 -4269.84 GPRESSURE: 1748 -4578.77 -117.311 -75.4977 -109.542 -4644.74 12.5191 -80.646 21.5527 -4241.99 ENERGY: 1748 2556.1182 3608.1059 5592.2797 10.3586 -89806.7228 1951.6125 0.0000 0.0000 0.0000 -76088.2477 0.0000 -76088.2477 -76088.2477 0.0000 -4520.7282 -4488.4983 329585.6008 -4520.7282 -4488.4983 LINE MINIMIZER BRACKET: DX 0.000110277 0.000992494 DU -0.0643661 4.54873 DUDX -867.881 125.276 9149.43 PRESSURE: 1749 -4617.58 -113.246 -79.85 -113.246 -4674.35 20.5772 -79.85 20.5772 -4269.66 GPRESSURE: 1749 -4578.77 -117.279 -75.4996 -109.522 -4644.76 12.5703 -80.6327 21.607 -4241.94 ENERGY: 1749 2556.0179 3608.0732 5592.2841 10.3558 -89806.5409 1951.5629 0.0000 0.0000 0.0000 -76088.2471 0.0000 -76088.2471 -76088.2471 0.0000 -4520.5294 -4488.4888 329585.6008 -4520.5294 -4488.4888 LINE MINIMIZER BRACKET: DX 1.10277e-05 0.000992494 DU -0.000629866 4.54873 DUDX 25.7864 125.276 9149.43 PRESSURE: 1750 -4617.82 -113.239 -79.8826 -113.239 -4674.52 20.5258 -79.8826 20.5258 -4269.84 GPRESSURE: 1750 -4578.77 -117.311 -75.4977 -109.542 -4644.74 12.5191 -80.646 21.5527 -4241.99 TIMING: 1750 CPU: 685.462, 0.383955/step Wall: 685.462, 0.383955/step, 0.239972 hours remaining, 2553.117188 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 2556.1182 3608.1059 5592.2797 10.3586 -89806.7228 1951.6125 0.0000 0.0000 0.0000 -76088.2477 0.0000 -76088.2477 -76088.2477 0.0000 -4520.7282 -4488.4983 329585.6008 -4520.7282 -4488.4983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER REDUCING GRADIENT FROM 10446 TO 10.446 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 0.029 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4594.7 -110.892 -81.8926 -110.892 -4651.23 23.3672 -81.8926 23.3672 -4246.02 GPRESSURE: 1751 -4571.55 -116.322 -75.93 -109.761 -4636.13 16.2932 -80.7267 23.3208 -4235.7 ENERGY: 1751 2550.3811 3606.4992 5591.9781 10.3238 -89805.4086 1953.7231 0.0000 0.0000 0.0000 -76092.5033 0.0000 -76092.5033 -76092.5033 0.0000 -4497.3182 -4481.1286 329585.6008 -4497.3182 -4481.1286 PRESSURE: 1752 -4573.98 -108.595 -83.8628 -108.595 -4630.13 26.2117 -83.8628 26.2117 -4224.6 GPRESSURE: 1752 -4564.44 -115.445 -76.3311 -110.083 -4627.58 20.0739 -80.7745 25.093 -4229.52 ENERGY: 1752 2546.7282 3605.6168 5591.7101 10.3289 -89804.1072 1956.0931 0.0000 0.0000 0.0000 -76093.6301 0.0000 -76093.6301 -76093.6301 0.0000 -4476.2350 -4473.8475 329585.6008 -4476.2350 -4473.8475 PRESSURE: 1753 -4539.98 -104.01 -87.547 -104.01 -4594.67 31.6854 -87.547 31.6854 -4189.3 GPRESSURE: 1753 -4550.79 -113.865 -76.9129 -110.898 -4610.79 27.4411 -80.6692 28.4457 -4217.84 ENERGY: 1753 2545.6954 3606.0226 5591.2752 10.4584 -89801.8150 1961.6653 0.0000 0.0000 0.0000 -76086.6981 0.0000 -76086.6981 -76086.6981 0.0000 -4441.3163 -4459.8081 329585.6008 -4441.3163 -4459.8081 LINE MINIMIZER BRACKET: DX 0.000548527 0.00109705 DU -1.12679 6.93202 DUDX -4909.02 651.051 11885.4 PRESSURE: 1754 -4576.37 -108.882 -83.6065 -108.882 -4632.56 25.8358 -83.6065 25.8358 -4227.02 GPRESSURE: 1754 -4565.31 -115.558 -76.2629 -110.053 -4628.62 19.5857 -80.7462 24.8444 -4230.24 ENERGY: 1754 2547.0574 3605.6847 5591.7406 10.3261 -89804.2644 1955.7937 0.0000 0.0000 0.0000 -76093.6618 0.0000 -76093.6618 -76093.6618 0.0000 -4478.6507 -4474.7220 329585.6008 -4478.6507 -4474.7220 LINE MINIMIZER BRACKET: DX 0.000482522 6.60044e-05 DU -1.15852 0.0317299 DUDX -4909.02 -19.9923 651.051 PRESSURE: 1755 -4576.12 -108.844 -83.6345 -108.844 -4632.32 25.8765 -83.6345 25.8765 -4226.78 GPRESSURE: 1755 -4565.22 -115.539 -76.272 -110.048 -4628.52 19.6379 -80.7514 24.8719 -4230.16 ENERGY: 1755 2547.0231 3605.6774 5591.7375 10.3264 -89804.2472 1955.8235 0.0000 0.0000 0.0000 -76093.6593 0.0000 -76093.6593 -76093.6593 0.0000 -4478.4060 -4474.6331 329585.6008 -4478.4060 -4474.6331 LINE MINIMIZER BRACKET: DX 0.000482522 6.60044e-06 DU -1.15852 0.00254959 DUDX -4909.02 -19.9923 47.0652 PRESSURE: 1756 -4576.34 -108.878 -83.6067 -108.878 -4632.54 25.8399 -83.6067 25.8399 -4227 GPRESSURE: 1756 -4565.3 -115.557 -76.261 -110.053 -4628.61 19.5911 -80.744 24.8473 -4230.23 ENERGY: 1756 2547.0539 3605.6840 5591.7403 10.3262 -89804.2613 1955.7967 0.0000 0.0000 0.0000 -76093.6602 0.0000 -76093.6602 -76093.6602 0.0000 -4478.6246 -4474.7115 329585.6008 -4478.6246 -4474.7115 LINE MINIMIZER BRACKET: DX 0.000482522 6.60044e-07 DU -1.15852 0.00162265 DUDX -4909.02 -19.9923 -13.2539 PRESSURE: 1757 -4576.37 -108.882 -83.6065 -108.882 -4632.56 25.8358 -83.6065 25.8358 -4227.02 GPRESSURE: 1757 -4565.31 -115.558 -76.2629 -110.053 -4628.62 19.5857 -80.7462 24.8444 -4230.24 ENERGY: 1757 2547.0574 3605.6847 5591.7406 10.3261 -89804.2644 1955.7937 0.0000 0.0000 0.0000 -76093.6618 0.0000 -76093.6618 -76093.6618 0.0000 -4478.6507 -4474.7220 329585.6008 -4478.6507 -4474.7220 LINE MINIMIZER REDUCING GRADIENT FROM 11851.3 TO 11.8513 PRESSURE: 1758 -4561.69 -108.682 -81.969 -108.682 -4617.58 24.076 -81.969 24.076 -4215.78 GPRESSURE: 1758 -4564.62 -115.435 -73.6884 -111.016 -4625.05 19.9024 -78.7708 22.7371 -4229.42 ENERGY: 1758 2541.7713 3604.2188 5591.3483 10.2057 -89803.8097 1958.3675 0.0000 0.0000 0.0000 -76097.8981 0.0000 -76097.8981 -76097.8981 0.0000 -4465.0183 -4473.0325 329585.6008 -4465.0183 -4473.0325 PRESSURE: 1759 -4549.86 -108.545 -80.1815 -108.545 -4605.41 22.3012 -80.1815 22.3012 -4207.3 GPRESSURE: 1759 -4564.22 -115.418 -70.9735 -112.082 -4621.86 20.2157 -76.6648 20.61 -4228.82 ENERGY: 1759 2538.9336 3603.5900 5591.0006 10.1293 -89803.5580 1961.2482 0.0000 0.0000 0.0000 -76098.6563 0.0000 -76098.6563 -76098.6563 0.0000 -4454.1935 -4471.6330 329585.6008 -4454.1935 -4471.6330 PRESSURE: 1760 -4534.32 -108.383 -76.5427 -108.383 -4588.73 18.6872 -76.5427 18.6872 -4198.6 GPRESSURE: 1760 -4563.84 -115.614 -65.5315 -114.416 -4615.85 20.8106 -72.4702 16.2808 -4228.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2540.6278 3604.8453 5590.4413 10.1101 -89803.3544 1967.9899 0.0000 0.0000 0.0000 -76089.3401 0.0000 -76089.3401 -76089.3401 0.0000 -4440.5513 -4469.2613 329585.6008 -4440.5513 -4469.2613 LINE MINIMIZER BRACKET: DX 0.000514297 0.00102859 DU -0.758269 9.31626 DUDX -4957.88 1966.42 15971.2 PRESSURE: 1761 -4552.99 -108.61 -80.6933 -108.61 -4608.65 22.8016 -80.6933 22.8016 -4209.48 GPRESSURE: 1761 -4564.34 -115.446 -71.7516 -111.797 -4622.78 20.1181 -77.2626 21.2125 -4229.01 ENERGY: 1761 2539.4944 3603.6842 5591.0954 10.1466 -89803.6415 1960.3929 0.0000 0.0000 0.0000 -76098.8279 0.0000 -76098.8279 -76098.8279 0.0000 -4457.0387 -4472.0424 329585.6008 -4457.0387 -4472.0424 LINE MINIMIZER BRACKET: DX 0.000367336 0.000146961 DU -0.929861 0.171591 DUDX -4957.88 -16.2932 1966.42 PRESSURE: 1762 -4552.67 -108.603 -80.6369 -108.603 -4608.3 22.7535 -80.6369 22.7535 -4209.27 GPRESSURE: 1762 -4564.34 -115.441 -71.6673 -111.825 -4622.67 20.131 -77.197 21.1546 -4229.01 ENERGY: 1762 2539.4293 3603.6717 5591.0857 10.1447 -89803.6361 1960.4773 0.0000 0.0000 0.0000 -76098.8273 0.0000 -76098.8273 -76098.8273 0.0000 -4456.7483 -4472.0049 329585.6008 -4456.7483 -4472.0049 LINE MINIMIZER BRACKET: DX 0.000367336 1.46961e-05 DU -0.929861 0.000613014 DUDX -4957.88 -16.2932 181.825 PRESSURE: 1763 -4552.94 -108.61 -80.6864 -108.61 -4608.61 22.7915 -80.6864 22.7915 -4209.45 GPRESSURE: 1763 -4564.34 -115.446 -71.741 -111.801 -4622.77 20.1167 -77.2547 21.2008 -4229.01 ENERGY: 1763 2539.4852 3603.6824 5591.0940 10.1464 -89803.6418 1960.4048 0.0000 0.0000 0.0000 -76098.8291 0.0000 -76098.8291 -76098.8291 0.0000 -4456.9990 -4472.0382 329585.6008 -4456.9990 -4472.0382 LINE MINIMIZER BRACKET: DX 2.06398e-06 1.26321e-05 DU -0.00114407 0.00175709 DUDX -16.2932 11.5095 181.825 LINE MINIMIZER REDUCING GRADIENT FROM 9618.36 TO 9.61836 PRESSURE: 1764 -4566.7 -108.707 -80.9171 -108.707 -4617.72 21.1921 -80.9171 21.1921 -4222.87 GPRESSURE: 1764 -4567.81 -113.695 -71.9658 -110.623 -4620.97 20.7508 -79.37 20.7923 -4229.96 ENERGY: 1764 2543.2755 3603.7110 5590.7186 10.0009 -89813.5921 1962.8529 0.0000 0.0000 0.0000 -76103.0332 0.0000 -76103.0332 -76103.0332 0.0000 -4469.0934 -4472.9124 329585.6008 -4469.0934 -4472.9124 PRESSURE: 1765 -4582.64 -108.818 -81.1511 -108.818 -4628.68 19.6744 -81.1511 19.6744 -4238.48 GPRESSURE: 1765 -4571.4 -111.986 -72.1702 -109.479 -4619.02 21.4551 -81.4719 20.4524 -4231.01 ENERGY: 1765 2548.6290 3604.4347 5590.3845 9.9052 -89823.5622 1965.5459 0.0000 0.0000 0.0000 -76104.6630 0.0000 -76104.6630 -76104.6630 0.0000 -4483.2675 -4473.8081 329585.6008 -4483.2675 -4473.8081 PRESSURE: 1766 -4621.21 -109.034 -81.4224 -109.034 -4657.06 16.7486 -81.4224 16.7486 -4276.4 GPRESSURE: 1766 -4579.03 -108.627 -72.3194 -107.231 -4615.58 22.967 -85.4406 19.8441 -4233.46 ENERGY: 1766 2564.0521 3607.9655 5589.8411 9.8635 -89843.9092 1971.7087 0.0000 0.0000 0.0000 -76100.4784 0.0000 -76100.4784 -76100.4784 0.0000 -4518.2229 -4476.0216 329585.6008 -4518.2229 -4476.0216 LINE MINIMIZER BRACKET: DX 0.000565676 0.00113135 DU -1.62979 4.18464 DUDX -5243.9 -844.779 8058.75 PRESSURE: 1767 -4586.11 -108.846 -81.1874 -108.846 -4631.16 19.3645 -81.1874 19.3645 -4241.86 GPRESSURE: 1767 -4572.14 -111.653 -72.1999 -109.256 -4618.67 21.5905 -81.8779 20.3775 -4231.22 ENERGY: 1767 2549.8877 3604.6628 5590.3226 9.8921 -89825.5815 1966.1147 0.0000 0.0000 0.0000 -76104.7016 0.0000 -76104.7016 -76104.7016 0.0000 -4486.3778 -4474.0128 329585.6008 -4486.3778 -4474.0128 LINE MINIMIZER BRACKET: DX 0.000113135 0.00101822 DU -0.0385564 4.2232 DUDX -844.779 38.7508 8058.75 PRESSURE: 1768 -4585.78 -108.851 -81.1836 -108.851 -4630.93 19.4015 -81.1836 19.4015 -4241.53 GPRESSURE: 1768 -4572.09 -111.693 -72.1967 -109.286 -4618.73 21.5829 -81.8372 20.3912 -4231.21 ENERGY: 1768 2549.7590 3604.6387 5590.3287 9.8933 -89825.3951 1966.0574 0.0000 0.0000 0.0000 -76104.7179 0.0000 -76104.7179 -76104.7179 0.0000 -4486.0812 -4474.0109 329585.6008 -4486.0812 -4474.0109 LINE MINIMIZER BRACKET: DX 0.000101822 1.13135e-05 DU -0.0549159 0.0163595 DUDX -844.779 -49.6958 38.7508 PRESSURE: 1769 -4585.82 -108.85 -81.1828 -108.85 -4630.95 19.3989 -81.1828 19.3989 -4241.57 GPRESSURE: 1769 -4572.1 -111.689 -72.1958 -109.283 -4618.72 21.5848 -81.8402 20.3908 -4231.22 ENERGY: 1769 2549.7718 3604.6411 5590.3281 9.8932 -89825.4159 1966.0631 0.0000 0.0000 0.0000 -76104.7186 0.0000 -76104.7186 -76104.7186 0.0000 -4486.1134 -4474.0136 329585.6008 -4486.1134 -4474.0136 LINE MINIMIZER BRACKET: DX 1.13135e-06 1.01822e-05 DU -0.000614268 0.0169738 DUDX -49.6958 -40.8632 38.7508 PRESSURE: 1770 -4585.85 -108.851 -81.1842 -108.851 -4630.97 19.3977 -81.1842 19.3977 -4241.6 GPRESSURE: 1770 -4572.11 -111.687 -72.1971 -109.281 -4618.72 21.5877 -81.8448 20.3917 -4231.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2549.7834 3604.6433 5590.3276 9.8931 -89825.4340 1966.0683 0.0000 0.0000 0.0000 -76104.7184 0.0000 -76104.7184 -76104.7184 0.0000 -4486.1416 -4474.0154 329585.6008 -4486.1416 -4474.0154 LINE MINIMIZER BRACKET: DX 1.13135e-06 1.01822e-06 DU -0.000614268 0.000133056 DUDX -49.6958 -40.8632 -32.9122 PRESSURE: 1771 -4585.82 -108.85 -81.1828 -108.85 -4630.95 19.3989 -81.1828 19.3989 -4241.57 GPRESSURE: 1771 -4572.1 -111.689 -72.1958 -109.283 -4618.72 21.5848 -81.8402 20.3908 -4231.22 ENERGY: 1771 2549.7718 3604.6411 5590.3281 9.8932 -89825.4159 1966.0631 0.0000 0.0000 0.0000 -76104.7186 0.0000 -76104.7186 -76104.7186 0.0000 -4486.1134 -4474.0136 329585.6008 -4486.1134 -4474.0136 LINE MINIMIZER REDUCING GRADIENT FROM 10216.9 TO 10.2169 PRESSURE: 1772 -4591.52 -106.039 -81.7191 -106.039 -4632.91 20.6996 -81.7191 20.6996 -4248.38 GPRESSURE: 1772 -4569.72 -107.857 -75.0024 -106.833 -4611.05 24.7065 -83.3748 21.7413 -4230.83 ENERGY: 1772 2552.9243 3604.9738 5589.9751 9.9058 -89834.6675 1968.1488 0.0000 0.0000 0.0000 -76108.7397 0.0000 -76108.7397 -76108.7397 0.0000 -4490.9370 -4470.5330 329585.6008 -4490.9370 -4470.5330 PRESSURE: 1773 -4599.57 -103.277 -82.0788 -103.277 -4637.27 21.9875 -82.0788 21.9875 -4257.44 GPRESSURE: 1773 -4567.52 -104.054 -77.6722 -104.414 -4603.68 27.8277 -84.7633 23.0769 -4230.5 ENERGY: 1773 2558.0932 3605.9978 5589.6624 9.9694 -89844.0380 1970.4909 0.0000 0.0000 0.0000 -76109.8243 0.0000 -76109.8243 -76109.8243 0.0000 -4498.0955 -4467.2318 329585.6008 -4498.0955 -4467.2318 PRESSURE: 1774 -4623.02 -97.7721 -82.594 -97.7721 -4652.96 24.2626 -82.594 24.2626 -4282.75 GPRESSURE: 1774 -4563.87 -96.3927 -82.9072 -99.5165 -4589.57 33.783 -87.4529 25.4467 -4230.47 ENERGY: 1774 2574.5073 3610.1151 5589.1583 10.2490 -89863.3108 1975.9972 0.0000 0.0000 0.0000 -76103.2839 0.0000 -76103.2839 -76103.2839 0.0000 -4519.5779 -4461.3051 329585.6008 -4519.5779 -4461.3051 LINE MINIMIZER BRACKET: DX 0.000543455 0.00108691 DU -1.0846 6.5404 DUDX -4831.41 580.681 11527.4 PRESSURE: 1775 -4598.53 -103.591 -82.0077 -103.591 -4636.68 21.8292 -82.0077 21.8292 -4256.31 GPRESSURE: 1775 -4567.74 -104.488 -77.3371 -104.689 -4604.51 27.4613 -84.572 22.9135 -4230.54 ENERGY: 1775 2557.4098 3605.8479 5589.6956 9.9597 -89842.9784 1970.2138 0.0000 0.0000 0.0000 -76109.8517 0.0000 -76109.8517 -76109.8517 0.0000 -4497.1751 -4467.5967 329585.6008 -4497.1751 -4467.5967 LINE MINIMIZER BRACKET: DX 0.000482212 6.12425e-05 DU -1.112 0.0274014 DUDX -4831.41 -30.8398 580.681 PRESSURE: 1776 -4598.64 -103.557 -82.0177 -103.557 -4636.75 21.8381 -82.0177 21.8381 -4256.43 GPRESSURE: 1776 -4567.72 -104.442 -77.3731 -104.659 -4604.44 27.4916 -84.5938 22.9225 -4230.54 ENERGY: 1776 2557.4770 3605.8625 5589.6923 9.9606 -89843.0893 1970.2413 0.0000 0.0000 0.0000 -76109.8556 0.0000 -76109.8556 -76109.8556 0.0000 -4497.2717 -4467.5656 329585.6008 -4497.2717 -4467.5656 LINE MINIMIZER BRACKET: DX 6.12425e-06 5.51182e-05 DU -0.00397625 0.0313777 DUDX -30.8398 30.2696 580.681 PRESSURE: 1777 -4598.63 -103.561 -82.0168 -103.561 -4636.74 21.8368 -82.0168 21.8368 -4256.42 GPRESSURE: 1777 -4567.73 -104.447 -77.3695 -104.662 -4604.44 27.4882 -84.5917 22.9211 -4230.54 ENERGY: 1777 2557.4702 3605.8610 5589.6926 9.9605 -89843.0788 1970.2386 0.0000 0.0000 0.0000 -76109.8558 0.0000 -76109.8558 -76109.8558 0.0000 -4497.2627 -4467.5694 329585.6008 -4497.2627 -4467.5694 LINE MINIMIZER BRACKET: DX 5.51182e-06 6.12425e-07 DU -0.00417252 0.000196272 DUDX -30.8398 24.1524 30.2696 PRESSURE: 1778 -4598.62 -103.563 -82.015 -103.563 -4636.73 21.8338 -82.015 21.8338 -4256.41 GPRESSURE: 1778 -4567.73 -104.45 -77.3655 -104.664 -4604.45 27.4831 -84.5891 22.9184 -4230.54 ENERGY: 1778 2557.4642 3605.8597 5589.6929 9.9604 -89843.0695 1970.2361 0.0000 0.0000 0.0000 -76109.8562 0.0000 -76109.8562 -76109.8562 0.0000 -4497.2548 -4467.5729 329585.6008 -4497.2548 -4467.5729 LINE MINIMIZER BRACKET: DX 4.96064e-06 5.51182e-07 DU -0.00453046 0.00035794 DUDX -30.8398 18.6641 24.1524 PRESSURE: 1779 -4598.61 -103.565 -82.0152 -103.565 -4636.73 21.833 -82.0152 21.833 -4256.4 GPRESSURE: 1779 -4567.73 -104.453 -77.3634 -104.665 -4604.46 27.4806 -84.5883 22.9176 -4230.54 ENERGY: 1779 2557.4587 3605.8585 5589.6932 9.9603 -89843.0614 1970.2339 0.0000 0.0000 0.0000 -76109.8568 0.0000 -76109.8568 -76109.8568 0.0000 -4497.2480 -4467.5765 329585.6008 -4497.2480 -4467.5765 LINE MINIMIZER BRACKET: DX 4.46458e-06 4.96064e-07 DU -0.00511852 0.000588059 DUDX -30.8398 13.7095 18.6641 PRESSURE: 1780 -4598.61 -103.567 -82.0148 -103.567 -4636.73 21.8325 -82.0148 21.8325 -4256.39 GPRESSURE: 1780 -4567.73 -104.456 -77.3611 -104.667 -4604.46 27.4785 -84.5872 22.9171 -4230.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2557.4538 3605.8575 5589.6934 9.9603 -89843.0541 1970.2319 0.0000 0.0000 0.0000 -76109.8572 0.0000 -76109.8572 -76109.8572 0.0000 -4497.2419 -4467.5797 329585.6008 -4497.2419 -4467.5797 LINE MINIMIZER BRACKET: DX 4.01812e-06 4.46458e-07 DU -0.0055829 0.000464374 DUDX -30.8398 9.24256 13.7095 LINE MINIMIZER REDUCING GRADIENT FROM 10837.6 TO 10.8376 PRESSURE: 1781 -4588.08 -104.392 -79.2191 -104.392 -4629.5 20.8889 -79.2191 20.8889 -4251.3 GPRESSURE: 1781 -4568.91 -105.576 -76.8964 -106.341 -4606.09 26.4175 -81.1519 21.1295 -4234.71 ENERGY: 1781 2553.8487 3605.1446 5589.3891 10.0690 -89844.9262 1972.5100 0.0000 0.0000 0.0000 -76113.9649 0.0000 -76113.9649 -76113.9649 0.0000 -4489.6255 -4469.9030 329585.6008 -4489.6255 -4469.9030 PRESSURE: 1782 -4579.93 -105.347 -76.1868 -105.347 -4624.51 19.8327 -76.1868 19.8327 -4248.74 GPRESSURE: 1782 -4570.14 -106.802 -76.2314 -108.118 -4607.69 25.2754 -77.5113 19.2469 -4239.08 ENERGY: 1782 2552.4363 3605.1550 5589.1211 10.2137 -89846.8652 1975.0954 0.0000 0.0000 0.0000 -76114.8437 0.0000 -76114.8437 -76114.8437 0.0000 -4484.3933 -4472.3038 329585.6008 -4484.3933 -4472.3038 PRESSURE: 1783 -4571.42 -107.378 -69.6694 -107.378 -4621.92 17.5588 -69.6694 17.5588 -4250.99 GPRESSURE: 1783 -4573.36 -109.281 -74.5955 -111.717 -4611.45 22.93 -69.8982 15.3657 -4248.27 ENERGY: 1783 2556.2026 3607.3402 5588.6939 10.6109 -89851.2928 1981.2435 0.0000 0.0000 0.0000 -76107.2017 0.0000 -76107.2017 -76107.2017 0.0000 -4481.4427 -4477.6913 329585.6008 -4481.4427 -4477.6913 LINE MINIMIZER BRACKET: DX 0.00052254 0.00104508 DU -0.878844 7.64203 DUDX -4799.81 1259.3 13491.4 PRESSURE: 1784 -4581.54 -105.154 -76.816 -105.154 -4625.39 20.0667 -76.816 20.0667 -4249.15 GPRESSURE: 1784 -4569.93 -106.554 -76.3496 -107.752 -4607.35 25.5262 -78.2677 19.6545 -4238.21 ENERGY: 1784 2552.5542 3605.0920 5589.1754 10.1797 -89846.4828 1974.5154 0.0000 0.0000 0.0000 -76114.9661 0.0000 -76114.9661 -76114.9661 0.0000 -4485.3583 -4471.8290 329585.6008 -4485.3583 -4471.8290 LINE MINIMIZER BRACKET: DX 0.000410674 0.000111866 DU -1.00126 0.122414 DUDX -4799.81 -40.1021 1259.3 PRESSURE: 1785 -4581.38 -105.164 -76.746 -105.164 -4625.28 20.0502 -76.746 20.0502 -4249.11 GPRESSURE: 1785 -4569.96 -106.57 -76.33 -107.78 -4607.37 25.5084 -78.1854 19.6203 -4238.3 ENERGY: 1785 2552.5378 3605.0968 5589.1699 10.1830 -89846.5208 1974.5727 0.0000 0.0000 0.0000 -76114.9604 0.0000 -76114.9604 -76114.9604 0.0000 -4485.2567 -4471.8759 329585.6008 -4485.2567 -4471.8759 LINE MINIMIZER BRACKET: DX 0.000410674 1.11866e-05 DU -1.00126 0.00573954 DUDX -4799.81 -40.1021 89.8017 PRESSURE: 1786 -4581.52 -105.153 -76.8068 -105.153 -4625.37 20.0638 -76.8068 20.0638 -4249.14 GPRESSURE: 1786 -4569.93 -106.554 -76.3454 -107.752 -4607.34 25.5235 -78.2574 19.6496 -4238.21 ENERGY: 1786 2552.5525 3605.0925 5589.1749 10.1801 -89846.4831 1974.5211 0.0000 0.0000 0.0000 -76114.9621 0.0000 -76114.9621 -76114.9621 0.0000 -4485.3441 -4471.8296 329585.6008 -4485.3441 -4471.8296 LINE MINIMIZER BRACKET: DX 0.000410674 1.11866e-06 DU -1.00126 0.00400521 DUDX -4799.81 -40.1021 -27.117 PRESSURE: 1787 -4581.54 -105.154 -76.816 -105.154 -4625.39 20.0667 -76.816 20.0667 -4249.15 GPRESSURE: 1787 -4569.93 -106.554 -76.3496 -107.752 -4607.35 25.5262 -78.2677 19.6545 -4238.21 ENERGY: 1787 2552.5542 3605.0920 5589.1754 10.1797 -89846.4828 1974.5154 0.0000 0.0000 0.0000 -76114.9661 0.0000 -76114.9661 -76114.9661 0.0000 -4485.3583 -4471.8290 329585.6008 -4485.3583 -4471.8290 LINE MINIMIZER REDUCING GRADIENT FROM 10667.6 TO 10.6676 PRESSURE: 1788 -4563.53 -105.974 -77.9996 -105.974 -4608.37 21.7735 -77.9996 21.7735 -4233.34 GPRESSURE: 1788 -4567.32 -106.808 -77.9655 -107.471 -4606.55 25.0064 -79.0471 20.9294 -4236 ENERGY: 1788 2547.3331 3603.7423 5588.9675 10.1897 -89846.5525 1977.0880 0.0000 0.0000 0.0000 -76119.2320 0.0000 -76119.2320 -76119.2320 0.0000 -4468.4154 -4469.9606 329585.6008 -4468.4154 -4469.9606 PRESSURE: 1789 -4547.93 -106.886 -79.1019 -106.886 -4593.85 23.4096 -79.1019 23.4096 -4219.95 GPRESSURE: 1789 -4564.85 -107.131 -79.5346 -107.258 -4606.03 24.451 -79.7847 22.1398 -4233.96 ENERGY: 1789 2543.7919 3603.0086 5588.7948 10.2446 -89846.8377 1979.9742 0.0000 0.0000 0.0000 -76121.0234 0.0000 -76121.0234 -76121.0234 0.0000 -4453.9089 -4468.2771 329585.6008 -4453.9089 -4468.2771 PRESSURE: 1790 -4523.78 -108.808 -81.1609 -108.808 -4571.64 26.5631 -81.1609 26.5631 -4199.87 GPRESSURE: 1790 -4560.04 -107.781 -82.6409 -106.845 -4605.16 23.2545 -81.2395 24.4434 -4229.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2541.7600 3603.3838 5588.5540 10.4901 -89847.7212 1986.7454 0.0000 0.0000 0.0000 -76116.7879 0.0000 -76116.7879 -76116.7879 0.0000 -4431.7648 -4465.0062 329585.6008 -4431.7648 -4465.0062 LINE MINIMIZER BRACKET: DX 0.000524093 0.00104819 DU -1.79147 4.23554 DUDX -5789.34 -890.798 9016.42 PRESSURE: 1791 -4545.08 -107.048 -79.3145 -107.048 -4591.16 23.7332 -79.3145 23.7332 -4217.5 GPRESSURE: 1791 -4564.35 -107.172 -79.8444 -107.194 -4605.87 24.3383 -79.931 22.3761 -4233.5 ENERGY: 1791 2543.2854 3602.9357 5588.7645 10.2610 -89846.8747 1980.5903 0.0000 0.0000 0.0000 -76121.0378 0.0000 -76121.0378 -76121.0378 0.0000 -4451.2450 -4467.9076 329585.6008 -4451.2450 -4467.9076 LINE MINIMIZER BRACKET: DX 0.000104819 0.000943367 DU -0.0143522 4.2499 DUDX -890.798 92.4071 9016.42 PRESSURE: 1792 -4545.63 -107.009 -79.2699 -107.009 -4591.67 23.6677 -79.2699 23.6677 -4217.94 GPRESSURE: 1792 -4564.43 -107.157 -79.7805 -107.2 -4605.88 24.3606 -79.8996 22.3275 -4233.55 ENERGY: 1792 2543.3820 3602.9484 5588.7705 10.2575 -89846.8449 1980.4651 0.0000 0.0000 0.0000 -76121.0213 0.0000 -76121.0213 -76121.0213 0.0000 -4451.7486 -4467.9562 329585.6008 -4451.7486 -4467.9562 LINE MINIMIZER BRACKET: DX 2.11178e-05 0.000943367 DU -0.0164588 4.2499 DUDX -105.701 92.4071 9016.42 PRESSURE: 1793 -4545.14 -107.043 -79.3049 -107.043 -4591.21 23.7338 -79.3049 23.7338 -4217.54 GPRESSURE: 1793 -4564.36 -107.168 -79.8326 -107.193 -4605.87 24.348 -79.9227 22.3781 -4233.51 ENERGY: 1793 2543.2949 3602.9370 5588.7651 10.2606 -89846.8718 1980.5778 0.0000 0.0000 0.0000 -76121.0365 0.0000 -76121.0365 -76121.0365 0.0000 -4451.2954 -4467.9127 329585.6008 -4451.2954 -4467.9127 LINE MINIMIZER BRACKET: DX 2.11178e-06 0.000943367 DU -0.00131899 4.2499 DUDX 72.6436 92.4071 9016.42 PRESSURE: 1794 -4545.08 -107.048 -79.3145 -107.048 -4591.16 23.7332 -79.3145 23.7332 -4217.5 GPRESSURE: 1794 -4564.35 -107.172 -79.8444 -107.194 -4605.87 24.3383 -79.931 22.3761 -4233.5 ENERGY: 1794 2543.2854 3602.9357 5588.7645 10.2610 -89846.8747 1980.5903 0.0000 0.0000 0.0000 -76121.0378 0.0000 -76121.0378 -76121.0378 0.0000 -4451.2450 -4467.9076 329585.6008 -4451.2450 -4467.9076 LINE MINIMIZER REDUCING GRADIENT FROM 11189.2 TO 11.1892 PRESSURE: 1795 -4554.46 -105.592 -80.7675 -105.592 -4589.97 24.9965 -80.7675 24.9965 -4221.42 GPRESSURE: 1795 -4564.34 -104.662 -82.1369 -104.486 -4600.18 25.4133 -83.2627 23.7633 -4231.4 ENERGY: 1795 2544.8684 3603.8974 5588.5450 10.2465 -89856.0339 1983.1684 0.0000 0.0000 0.0000 -76125.3082 0.0000 -76125.3082 -76125.3082 0.0000 -4455.2809 -4465.3090 329585.6008 -4455.2809 -4465.3090 PRESSURE: 1796 -4566.27 -104.28 -82.2588 -104.28 -4591.03 26.1314 -82.2588 26.1314 -4227.72 GPRESSURE: 1796 -4564.35 -102.258 -84.496 -101.864 -4594.38 26.4081 -86.6516 25.0411 -4229.32 ENERGY: 1796 2548.4042 3605.4766 5588.3657 10.2821 -89865.2215 1986.0743 0.0000 0.0000 0.0000 -76126.6186 0.0000 -76126.6186 -76126.6186 0.0000 -4461.6728 -4462.6857 329585.6008 -4461.6728 -4462.6857 PRESSURE: 1797 -4597.62 -101.569 -84.8993 -101.569 -4600.64 28.3927 -84.8993 28.3927 -4247.62 GPRESSURE: 1797 -4564.81 -97.2092 -88.9924 -96.3729 -4583.15 28.4944 -93.1425 27.6348 -4225.39 ENERGY: 1797 2561.3642 3610.4780 5588.1283 10.5034 -89884.1085 1992.9423 0.0000 0.0000 0.0000 -76120.6924 0.0000 -76120.6924 -76120.6924 0.0000 -4481.9607 -4457.7841 329585.6008 -4481.9607 -4457.7841 LINE MINIMIZER BRACKET: DX 0.000504594 0.00100919 DU -1.31033 5.92622 DUDX -5536.13 152.278 11695.8 PRESSURE: 1798 -4565.01 -104.434 -82.0836 -104.434 -4590.83 26.0222 -82.0836 26.0222 -4226.99 GPRESSURE: 1798 -4564.39 -102.522 -84.2323 -102.152 -4594.98 26.3133 -86.2873 24.9156 -4229.54 ENERGY: 1798 2547.9626 3605.2910 5588.3818 10.2763 -89864.3172 1985.7685 0.0000 0.0000 0.0000 -76126.6370 0.0000 -76126.6370 -76126.6370 0.0000 -4460.9464 -4462.9679 329585.6008 -4460.9464 -4462.9679 LINE MINIMIZER BRACKET: DX 0.000454135 5.04594e-05 DU -1.3288 0.0184678 DUDX -5536.13 -418.333 152.278 PRESSURE: 1799 -4565.36 -104.386 -82.1372 -104.386 -4590.86 26.0566 -82.1372 26.0566 -4227.19 GPRESSURE: 1799 -4564.39 -102.444 -84.3086 -102.069 -4594.8 26.3435 -86.3909 24.9549 -4229.49 ENERGY: 1799 2548.0784 3605.3399 5588.3775 10.2778 -89864.5568 1985.8497 0.0000 0.0000 0.0000 -76126.6335 0.0000 -76126.6335 -76126.6335 0.0000 -4461.1360 -4462.8909 329585.6008 -4461.1360 -4462.8909 LINE MINIMIZER BRACKET: DX 0.000454135 1.34567e-05 DU -1.3288 0.00350034 DUDX -5536.13 -418.333 -266.212 PRESSURE: 1800 -4565.01 -104.434 -82.0836 -104.434 -4590.83 26.0222 -82.0836 26.0222 -4226.99 GPRESSURE: 1800 -4564.39 -102.522 -84.2323 -102.152 -4594.98 26.3133 -86.2873 24.9156 -4229.54 TIMING: 1800 CPU: 704.684, 0.384454/step Wall: 704.684, 0.384454/step, 0.234944 hours remaining, 2553.117188 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 2547.9626 3605.2910 5588.3818 10.2763 -89864.3172 1985.7685 0.0000 0.0000 0.0000 -76126.6370 0.0000 -76126.6370 -76126.6370 0.0000 -4460.9464 -4462.9679 329585.6008 -4460.9464 -4462.9679 LINE MINIMIZER REDUCING GRADIENT FROM 10139.6 TO 10.1396 PRESSURE: 1801 -4584.39 -104.669 -80.8145 -104.669 -4609.07 24.7214 -80.8145 24.7214 -4245.97 GPRESSURE: 1801 -4566.73 -103.175 -82.3684 -103.228 -4596.62 25.943 -84.9275 23.6777 -4232.29 ENERGY: 1801 2552.1299 3607.4987 5588.0627 10.2417 -89876.7981 1988.2542 0.0000 0.0000 0.0000 -76130.6108 0.0000 -76130.6108 -76130.6108 0.0000 -4479.8077 -4465.2140 329585.6008 -4479.8077 -4465.2140 PRESSURE: 1802 -4605.93 -104.992 -79.5675 -104.992 -4629.56 23.3022 -79.5675 23.3022 -4267.05 GPRESSURE: 1802 -4569.16 -103.884 -80.5586 -104.356 -4598.44 25.5004 -83.607 22.341 -4235.11 ENERGY: 1802 2558.3313 3610.4037 5587.7851 10.2413 -89889.3544 1991.0236 0.0000 0.0000 0.0000 -76131.5693 0.0000 -76131.5693 -76131.5693 0.0000 -4500.8437 -4467.5696 329585.6008 -4500.8437 -4467.5696 PRESSURE: 1803 -4655.86 -105.64 -77.0299 -105.64 -4677.12 20.1446 -77.0299 20.1446 -4315.68 GPRESSURE: 1803 -4574.59 -105.217 -76.942 -106.5 -4602.38 24.3719 -80.9565 19.3739 -4241.17 ENERGY: 1803 2576.8467 3618.3074 5587.3579 10.3453 -89914.8231 1997.4662 0.0000 0.0000 0.0000 -76124.4996 0.0000 -76124.4996 -76124.4996 0.0000 -4549.5501 -4472.7117 329585.6008 -4549.5501 -4472.7117 LINE MINIMIZER BRACKET: DX 0.000537672 0.00107534 DU -0.958532 7.06972 DUDX -4589.22 989.379 12264.5 PRESSURE: 1804 -4601.93 -104.941 -79.826 -104.941 -4625.73 23.5607 -79.826 23.5607 -4263.11 GPRESSURE: 1804 -4568.73 -103.766 -80.9139 -104.166 -4598.09 25.5823 -83.8787 22.5823 -4234.58 ENERGY: 1804 2557.0755 3609.8342 5587.8316 10.2388 -89887.1015 1990.5081 0.0000 0.0000 0.0000 -76131.6133 0.0000 -76131.6133 -76131.6133 0.0000 -4496.9230 -4467.1330 329585.6008 -4496.9230 -4467.1330 LINE MINIMIZER BRACKET: DX 0.000441724 9.59484e-05 DU -1.00252 0.0439923 DUDX -4589.22 -8.66744 989.379 LINE MINIMIZER REDUCING GRADIENT FROM 9852.53 TO 9.85253 PRESSURE: 1805 -4596.55 -104.128 -82.7429 -104.128 -4621.99 25.3646 -82.7429 25.3646 -4253.26 GPRESSURE: 1805 -4567.26 -103.012 -80.6481 -103.562 -4593.78 26.0393 -84.1639 24.1862 -4227.44 ENERGY: 1805 2555.7412 3610.1291 5587.5115 10.1497 -89892.1356 1993.1476 0.0000 0.0000 0.0000 -76135.4565 0.0000 -76135.4565 -76135.4565 0.0000 -4490.6005 -4462.8265 329585.6008 -4490.6005 -4462.8265 PRESSURE: 1806 -4593.4 -103.275 -85.7519 -103.275 -4620.23 27.0576 -85.7519 27.0576 -4245.54 GPRESSURE: 1806 -4565.97 -102.196 -80.4533 -102.89 -4589.36 26.4259 -84.5368 25.7051 -4220.44 ENERGY: 1806 2556.2779 3611.1307 5587.2407 10.1053 -89897.1830 1996.0566 0.0000 0.0000 0.0000 -76136.3717 0.0000 -76136.3717 -76136.3717 0.0000 -4486.3901 -4458.5897 329585.6008 -4486.3901 -4458.5897 PRESSURE: 1807 -4593.93 -101.982 -91.809 -101.982 -4623.37 30.2394 -91.809 30.2394 -4236.46 GPRESSURE: 1807 -4564.08 -100.887 -80.1262 -101.854 -4580.92 27.111 -85.3246 28.5954 -4206.82 ENERGY: 1807 2562.9764 3615.2582 5586.8449 10.1493 -89907.5865 2002.7270 0.0000 0.0000 0.0000 -76129.6307 0.0000 -76129.6307 -76129.6307 0.0000 -4484.5855 -4450.6041 329585.6008 -4484.5855 -4450.6041 LINE MINIMIZER BRACKET: DX 0.00053007 0.00106014 DU -0.915282 6.74104 DUDX -4463.32 948.427 11868.3 PRESSURE: 1808 -4593.85 -103.443 -85.2427 -103.443 -4620.42 26.7456 -85.2427 26.7456 -4246.77 GPRESSURE: 1808 -4566.24 -102.36 -80.5117 -103.029 -4590.17 26.3404 -84.4948 25.4221 -4221.69 ENERGY: 1808 2556.0463 3610.9016 5587.2851 10.1099 -89896.3133 1995.5208 0.0000 0.0000 0.0000 -76136.4496 0.0000 -76136.4496 -76136.4496 0.0000 -4487.0133 -4459.3663 329585.6008 -4487.0133 -4459.3663 LINE MINIMIZER BRACKET: DX 0.000436106 9.39636e-05 DU -0.993108 0.0778262 DUDX -4463.32 -12.9332 948.427 PRESSURE: 1809 -4593.8 -103.425 -85.3023 -103.425 -4620.4 26.7835 -85.3023 26.7835 -4246.65 GPRESSURE: 1809 -4566.21 -102.344 -80.5155 -103.014 -4590.09 26.3552 -84.5073 25.4573 -4221.56 ENERGY: 1809 2556.0668 3610.9235 5587.2806 10.1094 -89896.4013 1995.5740 0.0000 0.0000 0.0000 -76136.4470 0.0000 -76136.4470 -76136.4470 0.0000 -4486.9492 -4459.2901 329585.6008 -4486.9492 -4459.2901 LINE MINIMIZER BRACKET: DX 0.000436106 9.39636e-06 DU -0.993108 0.00256828 DUDX -4463.32 -12.9332 83.1758 PRESSURE: 1810 -4593.85 -103.443 -85.2476 -103.443 -4620.42 26.7508 -85.2476 26.7508 -4246.76 GPRESSURE: 1810 -4566.24 -102.361 -80.5109 -103.03 -4590.17 26.3434 -84.495 25.427 -4221.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2556.0483 3610.9038 5587.2847 10.1098 -89896.3231 1995.5261 0.0000 0.0000 0.0000 -76136.4503 0.0000 -76136.4503 -76136.4503 0.0000 -4487.0079 -4459.3599 329585.6008 -4487.0079 -4459.3599 LINE MINIMIZER BRACKET: DX 9.39636e-07 8.45672e-06 DU -0.000725726 0.00329401 DUDX -12.9332 -3.33129 83.1758 LINE MINIMIZER REDUCING GRADIENT FROM 9472.61 TO 9.47261 PRESSURE: 1811 -4575.83 -102.766 -86.1391 -102.766 -4596.29 26.7478 -86.1391 26.7478 -4225.69 GPRESSURE: 1811 -4568.03 -100.401 -80.3395 -100.435 -4583.22 25.5876 -85.5611 26.405 -4219.09 ENERGY: 1811 2549.9739 3609.9214 5587.0070 9.9944 -89895.1540 1998.0072 0.0000 0.0000 0.0000 -76140.2501 0.0000 -76140.2501 -76140.2501 0.0000 -4465.9373 -4456.7799 329585.6008 -4465.9373 -4456.7799 PRESSURE: 1812 -4560.11 -102.115 -87.2152 -102.115 -4574.3 26.7986 -87.2152 26.7986 -4206.82 GPRESSURE: 1812 -4570.13 -98.4642 -80.3419 -97.8709 -4576.42 24.9069 -86.7949 27.447 -4216.82 ENERGY: 1812 2545.4980 3609.4856 5586.7619 9.9057 -89894.1892 2000.7407 0.0000 0.0000 0.0000 -76141.7973 0.0000 -76141.7973 -76141.7973 0.0000 -4447.0763 -4454.4576 329585.6008 -4447.0763 -4454.4576 PRESSURE: 1813 -4534.77 -100.695 -89.105 -100.695 -4536.5 26.8756 -89.105 26.8756 -4174.73 GPRESSURE: 1813 -4574.56 -94.4641 -80.0617 -92.588 -4563.01 23.5498 -88.9563 29.5243 -4212.25 ENERGY: 1813 2541.3513 3610.2572 5586.3677 9.8081 -89892.3347 2006.9938 0.0000 0.0000 0.0000 -76137.5566 0.0000 -76137.5566 -76137.5566 0.0000 -4415.3334 -4449.9378 329585.6008 -4415.3334 -4449.9378 LINE MINIMIZER BRACKET: DX 0.000535861 0.00107172 DU -1.54713 4.24064 DUDX -5006.58 -526.074 8508.06 PRESSURE: 1814 -4557.24 -102.003 -87.4321 -102.003 -4570.2 26.7933 -87.4321 26.7933 -4203.26 GPRESSURE: 1814 -4570.6 -98.0935 -80.3434 -97.3764 -4575.12 24.7577 -87.0426 27.6379 -4216.35 ENERGY: 1814 2544.7948 3609.4641 5586.7167 9.8912 -89894.0204 2001.3183 0.0000 0.0000 0.0000 -76141.8353 0.0000 -76141.8353 -76141.8353 0.0000 -4443.5684 -4454.0220 329585.6008 -4443.5684 -4454.0220 LINE MINIMIZER BRACKET: DX 0.000107172 0.000964549 DU -0.0379778 4.27862 DUDX -526.074 372.859 8508.06 PRESSURE: 1815 -4557.97 -102.039 -87.3671 -102.039 -4571.22 26.7978 -87.3671 26.7978 -4204.16 GPRESSURE: 1815 -4570.48 -98.1953 -80.3341 -97.5091 -4575.43 24.798 -86.9709 27.5917 -4216.46 ENERGY: 1815 2544.9690 3609.4675 5586.7282 9.8948 -89894.0532 2001.1693 0.0000 0.0000 0.0000 -76141.8245 0.0000 -76141.8245 -76141.8245 0.0000 -4444.4480 -4454.1219 329585.6008 -4444.4480 -4454.1219 LINE MINIMIZER BRACKET: DX 2.74745e-05 0.000964549 DU -0.010778 4.27862 DUDX 142.354 372.859 8508.06 PRESSURE: 1816 -4557.24 -102.003 -87.4321 -102.003 -4570.2 26.7933 -87.4321 26.7933 -4203.26 GPRESSURE: 1816 -4570.6 -98.0935 -80.3434 -97.3764 -4575.12 24.7577 -87.0426 27.6379 -4216.35 ENERGY: 1816 2544.7948 3609.4641 5586.7167 9.8912 -89894.0204 2001.3183 0.0000 0.0000 0.0000 -76141.8353 0.0000 -76141.8353 -76141.8353 0.0000 -4443.5684 -4454.0220 329585.6008 -4443.5684 -4454.0220 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 12749 TO 12.749 PRESSURE: 1817 -4637.02 -101.067 -59.9176 -101.067 -4719.29 9.21775 -59.9176 9.21775 -4413.83 GPRESSURE: 1817 -4523.21 -103.909 -80.632 -109.031 -4633.71 26.204 -75.6483 17.4846 -4287.54 ENERGY: 1817 2673.7098 3641.9271 5587.0797 11.0067 -89955.5401 1998.9791 0.0000 0.0000 0.0000 -76042.8377 0.0000 -76042.8377 -76042.8377 0.0000 -4590.0446 -4481.4860 329585.6008 -4590.0446 -4481.4860 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 98.9976 DUDX -12749 -12749 61096.5 PRESSURE: 1818 -4567.51 -101.436 -82.5121 -101.436 -4593.15 23.7795 -82.5121 23.7795 -4235.61 GPRESSURE: 1818 -4560.04 -98.7319 -80.3293 -99.0022 -4583.74 25.0377 -84.9941 25.9029 -4226.25 ENERGY: 1818 2550.6266 3610.5966 5586.5976 9.8321 -89904.6542 2000.6532 0.0000 0.0000 0.0000 -76146.3482 0.0000 -76146.3482 -76146.3482 0.0000 -4465.4245 -4456.6782 329585.6008 -4465.4245 -4456.6782 LINE MINIMIZER BRACKET: DX 0.000707235 0.00338876 DU -4.51295 103.511 DUDX -12749 -12.9617 61096.5 PRESSURE: 1819 -4572.94 -101.223 -80.1673 -101.223 -4604.54 22.3334 -80.1673 22.3334 -4251.71 GPRESSURE: 1819 -4555.32 -99.0896 -80.3193 -99.8368 -4588.08 25.1692 -84.0116 25.069 -4231.35 ENERGY: 1819 2555.8524 3611.7987 5586.5667 9.8398 -89909.7414 2000.3733 0.0000 0.0000 0.0000 -76145.3106 0.0000 -76145.3106 -76145.3106 0.0000 -4476.3978 -4458.2516 329585.6008 -4476.3978 -4458.2516 LINE MINIMIZER BRACKET: DX 0.000707235 0.000338876 DU -4.51295 1.03762 DUDX -12749 -12.9617 6092.08 PRESSURE: 1820 -4568.04 -101.417 -82.27 -101.417 -4594.28 23.6321 -82.27 23.6321 -4237.2 GPRESSURE: 1820 -4559.55 -98.7697 -80.3211 -99.0875 -4584.17 25.048 -84.8886 25.8165 -4226.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2551.0783 3610.6975 5586.5937 9.8318 -89905.1613 2000.6241 0.0000 0.0000 0.0000 -76146.3359 0.0000 -76146.3359 -76146.3359 0.0000 -4466.5050 -4456.8246 329585.6008 -4466.5050 -4456.8246 LINE MINIMIZER BRACKET: DX 0.000707235 3.38876e-05 DU -4.51295 0.0122983 DUDX -12749 -12.9617 597.478 PRESSURE: 1821 -4567.57 -101.434 -82.4887 -101.434 -4593.26 23.765 -82.4887 23.765 -4235.77 GPRESSURE: 1821 -4559.99 -98.7353 -80.3292 -99.0104 -4583.79 25.039 -84.9844 25.8945 -4226.3 ENERGY: 1821 2550.6710 3610.6065 5586.5972 9.8321 -89904.7052 2000.6503 0.0000 0.0000 0.0000 -76146.3482 0.0000 -76146.3482 -76146.3482 0.0000 -4465.5327 -4456.6930 329585.6008 -4465.5327 -4456.6930 LINE MINIMIZER BRACKET: DX 0.000707235 3.38876e-06 DU -4.51295 4.03371e-05 DUDX -12749 -12.9617 48.0807 LINE MINIMIZER REDUCING GRADIENT FROM 8397.53 TO 8.39753 PRESSURE: 1822 -4577.06 -101.109 -82.2409 -101.109 -4597.41 24.4972 -82.2409 24.4972 -4237.18 GPRESSURE: 1822 -4563.88 -98.8266 -81.2188 -98.9398 -4585.19 25.5663 -85.3137 26.7557 -4223.53 ENERGY: 1822 2553.1273 3610.2591 5586.5589 9.8258 -89910.1848 2000.2442 0.0000 0.0000 0.0000 -76150.1696 0.0000 -76150.1696 -76150.1696 0.0000 -4470.5498 -4457.5311 329585.6008 -4470.5498 -4457.5311 PRESSURE: 1823 -4586.97 -100.869 -81.9761 -100.869 -4601.96 25.2527 -81.9761 25.2527 -4239.12 GPRESSURE: 1823 -4567.87 -98.9922 -82.0996 -98.9444 -4586.68 26.1121 -85.641 27.6343 -4220.93 ENERGY: 1823 2557.0130 3610.6079 5586.5609 9.8770 -89915.6408 1999.9228 0.0000 0.0000 0.0000 -76151.6593 0.0000 -76151.6593 -76151.6593 0.0000 -4476.0180 -4458.4945 329585.6008 -4476.0180 -4458.4945 PRESSURE: 1824 -4608.2 -100.539 -81.5198 -100.539 -4612.47 26.7674 -81.5198 26.7674 -4244.78 GPRESSURE: 1824 -4576.36 -99.4203 -83.9694 -99.0585 -4590.1 27.202 -86.4103 29.3693 -4216.48 ENERGY: 1824 2569.0805 3613.3884 5586.6830 10.1492 -89926.6293 1999.5319 0.0000 0.0000 0.0000 -76147.7963 0.0000 -76147.7963 -76147.7963 0.0000 -4488.4836 -4460.9802 329585.6008 -4488.4836 -4460.9802 LINE MINIMIZER BRACKET: DX 0.000593333 0.00118667 DU -1.48969 3.863 DUDX -4517.18 -638.788 7111.01 PRESSURE: 1825 -4589.02 -100.82 -81.9322 -100.82 -4602.91 25.4024 -81.9322 25.4024 -4239.58 GPRESSURE: 1825 -4568.7 -99.0218 -82.286 -98.9422 -4586.98 26.2201 -85.7176 27.8079 -4220.44 ENERGY: 1825 2557.9618 3610.7611 5586.5660 9.8941 -89916.7331 1999.8686 0.0000 0.0000 0.0000 -76151.6815 0.0000 -76151.6815 -76151.6815 0.0000 -4477.1704 -4458.7075 329585.6008 -4477.1704 -4458.7075 LINE MINIMIZER BRACKET: DX 0.000118667 0.001068 DU -0.0222038 3.8852 DUDX -638.788 136.664 7111.01 PRESSURE: 1826 -4588.6 -100.835 -81.9398 -100.835 -4602.71 25.3688 -81.9398 25.3688 -4239.49 GPRESSURE: 1826 -4568.53 -99.02 -82.2449 -98.9475 -4586.92 26.1954 -85.6994 27.769 -4220.55 ENERGY: 1826 2557.7568 3610.7264 5586.5648 9.8903 -89916.5076 1999.8798 0.0000 0.0000 0.0000 -76151.6895 0.0000 -76151.6895 -76151.6895 0.0000 -4476.9316 -4458.6680 329585.6008 -4476.9316 -4458.6680 LINE MINIMIZER BRACKET: DX 9.36222e-05 2.50444e-05 DU -0.0302567 0.00805293 DUDX -638.788 -26.9774 136.664 PRESSURE: 1827 -4588.64 -100.834 -81.9388 -100.834 -4602.73 25.372 -81.9388 25.372 -4239.5 GPRESSURE: 1827 -4568.55 -99.0208 -82.2488 -98.9476 -4586.93 26.1977 -85.7009 27.7727 -4220.54 ENERGY: 1827 2557.7772 3610.7298 5586.5649 9.8907 -89916.5309 1999.8786 0.0000 0.0000 0.0000 -76151.6896 0.0000 -76151.6896 -76151.6896 0.0000 -4476.9562 -4458.6727 329585.6008 -4476.9562 -4458.6727 LINE MINIMIZER BRACKET: DX 2.50444e-06 2.25399e-05 DU -8.95232e-05 0.00814245 DUDX -26.9774 -10.6123 136.664 PRESSURE: 1828 -4588.68 -100.833 -81.9379 -100.833 -4602.75 25.3749 -81.9379 25.3749 -4239.51 GPRESSURE: 1828 -4568.57 -99.0215 -82.2523 -98.9476 -4586.93 26.1998 -85.7023 27.776 -4220.53 ENERGY: 1828 2557.7956 3610.7329 5586.5650 9.8910 -89916.5517 1999.8776 0.0000 0.0000 0.0000 -76151.6896 0.0000 -76151.6896 -76151.6896 0.0000 -4476.9784 -4458.6769 329585.6008 -4476.9784 -4458.6769 LINE MINIMIZER BRACKET: DX 2.50444e-06 2.25399e-06 DU -8.95232e-05 2.99661e-05 DUDX -26.9774 -10.6123 4.11616 LINE MINIMIZER REDUCING GRADIENT FROM 10770.2 TO 10.7702 PRESSURE: 1829 -4575.56 -99.4986 -81.9847 -99.4986 -4597 25.5268 -81.9847 25.5268 -4237.92 GPRESSURE: 1829 -4566.12 -98.4893 -81.4172 -98.1944 -4588.98 25.1571 -84.9094 28.1019 -4226.61 ENERGY: 1829 2554.7441 3609.6435 5586.5417 9.9338 -89916.0727 1999.7275 0.0000 0.0000 0.0000 -76155.4822 0.0000 -76155.4822 -76155.4822 0.0000 -4470.1573 -4460.5736 329585.6008 -4470.1573 -4460.5736 PRESSURE: 1830 -4562.78 -98.205 -82.0107 -98.205 -4591.6 25.6181 -82.0107 25.6181 -4236.71 GPRESSURE: 1830 -4563.66 -97.9909 -80.5606 -97.4745 -4591.03 24.0505 -84.0877 28.363 -4232.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2552.7914 3609.0008 5586.5348 9.9911 -89915.5517 1999.6896 0.0000 0.0000 0.0000 -76157.5441 0.0000 -76157.5441 -76157.5441 0.0000 -4463.6964 -4462.4606 329585.6008 -4463.6964 -4462.4606 PRESSURE: 1831 -4538.64 -95.7063 -81.9717 -95.7063 -4582.15 25.844 -81.9717 25.844 -4235.76 GPRESSURE: 1831 -4559.03 -97.0635 -78.7478 -96.1076 -4595.44 21.8883 -82.334 28.9141 -4245.15 ENERGY: 1831 2552.1835 3609.0555 5586.5706 10.1486 -89914.6567 1999.9460 0.0000 0.0000 0.0000 -76156.7524 0.0000 -76156.7524 -76156.7524 0.0000 -4452.1809 -4466.5394 329585.6008 -4452.1809 -4466.5394 LINE MINIMIZER BRACKET: DX 0.000430066 0.000860132 DU -2.06189 0.791696 DUDX -6862.09 -2956.12 4850.39 PRESSURE: 1832 -4553.39 -97.2056 -82.0181 -97.2056 -4587.82 25.7044 -82.0181 25.7044 -4236.16 GPRESSURE: 1832 -4561.88 -97.5944 -79.8905 -96.909 -4592.7 23.2265 -83.4442 28.5748 -4237.43 ENERGY: 1832 2552.0410 3608.8108 5586.5407 10.0444 -89915.2194 1999.7354 0.0000 0.0000 0.0000 -76158.0471 0.0000 -76158.0471 -76158.0471 0.0000 -4459.1219 -4464.0054 329585.6008 -4459.1219 -4464.0054 LINE MINIMIZER BRACKET: DX 0.000327953 0.000532179 DU -0.50303 1.29473 DUDX -2956.12 21.1232 4850.39 PRESSURE: 1833 -4554.31 -97.3081 -82.0174 -97.3081 -4588.19 25.6897 -82.0174 25.6897 -4236.2 GPRESSURE: 1833 -4562.04 -97.637 -79.9567 -96.9691 -4592.54 23.3019 -83.5091 28.5488 -4236.96 ENERGY: 1833 2552.0872 3608.8181 5586.5396 10.0387 -89915.2494 1999.7280 0.0000 0.0000 0.0000 -76158.0377 0.0000 -76158.0377 -76158.0377 0.0000 -4459.5648 -4463.8459 329585.6008 -4459.5648 -4463.8459 LINE MINIMIZER BRACKET: DX 3.27953e-05 0.000532179 DU -0.00942292 1.29473 DUDX -276.538 21.1232 4850.39 PRESSURE: 1834 -4553.48 -97.2161 -82.0183 -97.2161 -4587.86 25.7032 -82.0183 25.7032 -4236.16 GPRESSURE: 1834 -4561.9 -97.5989 -79.8974 -96.9151 -4592.69 23.2345 -83.4509 28.5723 -4237.39 ENERGY: 1834 2552.0453 3608.8115 5586.5406 10.0438 -89915.2235 1999.7347 0.0000 0.0000 0.0000 -76158.0477 0.0000 -76158.0477 -76158.0477 0.0000 -4459.1673 -4463.9907 329585.6008 -4459.1673 -4463.9907 LINE MINIMIZER BRACKET: DX 2.95158e-05 3.27953e-06 DU -0.010019 0.000596036 DUDX -276.538 -8.64539 21.1232 LINE MINIMIZER REDUCING GRADIENT FROM 11983.7 TO 11.9837 PRESSURE: 1835 -4547.09 -97.0673 -81.2601 -97.0673 -4583.57 24.8265 -81.2601 24.8265 -4229.48 GPRESSURE: 1835 -4562.37 -98.5683 -78.9679 -98.5899 -4593.51 22.9588 -82.5719 27.0251 -4236.7 ENERGY: 1835 2548.9997 3608.0243 5586.4638 10.0548 -89914.6614 1999.0251 0.0000 0.0000 0.0000 -76162.0937 0.0000 -76162.0937 -76162.0937 0.0000 -4453.3795 -4464.1901 329585.6008 -4453.3795 -4464.1901 PRESSURE: 1836 -4541.13 -96.9376 -80.5167 -96.9376 -4579.69 23.9666 -80.5167 23.9666 -4223.14 GPRESSURE: 1836 -4562.83 -99.5586 -78.0528 -100.287 -4594.29 22.6977 -81.7093 25.491 -4235.91 ENERGY: 1836 2546.8751 3607.5755 5586.4017 10.0882 -89914.0744 1998.4513 0.0000 0.0000 0.0000 -76164.6826 0.0000 -76164.6826 -76164.6826 0.0000 -4447.9891 -4464.3422 329585.6008 -4447.9891 -4464.3422 PRESSURE: 1837 -4530.75 -96.663 -79.0692 -96.663 -4573.25 22.2474 -79.0692 22.2474 -4211.66 GPRESSURE: 1837 -4563.94 -101.524 -76.2597 -103.669 -4595.86 22.1659 -80.0205 22.4025 -4234.19 ENERGY: 1837 2545.3895 3607.6924 5586.3215 10.2216 -89912.9503 1997.7043 0.0000 0.0000 0.0000 -76165.6209 0.0000 -76165.6209 -76165.6209 0.0000 -4438.5543 -4464.6634 329585.6008 -4438.5543 -4464.6634 PRESSURE: 1838 -4516.21 -96.4318 -76.0253 -96.4318 -4565.66 18.9201 -76.0253 18.9201 -4193.57 GPRESSURE: 1838 -4567.03 -105.806 -72.5282 -110.779 -4599.04 21.1738 -76.4868 16.2719 -4230.29 ENERGY: 1838 2553.4839 3611.9821 5586.3390 10.7532 -89910.9305 1997.7663 0.0000 0.0000 0.0000 -76150.6060 0.0000 -76150.6060 -76150.6060 0.0000 -4425.1475 -4465.4535 329585.6008 -4425.1475 -4465.4535 LINE MINIMIZER BRACKET: DX 0.00079219 0.00158438 DU -0.938295 15.0149 DUDX -4820.28 2327.23 16593 PRESSURE: 1839 -4533.97 -96.7431 -79.578 -96.7431 -4575.2 22.7978 -79.578 22.7978 -4215.33 GPRESSURE: 1839 -4563.54 -100.86 -76.8851 -102.536 -4595.34 22.3248 -80.6091 23.4102 -4234.82 ENERGY: 1839 2545.4735 3607.5039 5586.3415 10.1676 -89913.3310 1997.8933 0.0000 0.0000 0.0000 -76165.9512 0.0000 -76165.9512 -76165.9512 0.0000 -4441.4995 -4464.5707 329585.6008 -4441.4995 -4464.5707 LINE MINIMIZER BRACKET: DX 0.000529692 0.000262498 DU -1.26858 0.330285 DUDX -4820.28 -39.6045 2327.23 PRESSURE: 1840 -4533.64 -96.7313 -79.5293 -96.7313 -4575 22.7413 -79.5293 22.7413 -4214.97 GPRESSURE: 1840 -4563.59 -100.923 -76.8244 -102.646 -4595.41 22.3076 -80.552 23.3075 -4234.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2545.4469 3607.5161 5586.3392 10.1725 -89913.2994 1997.8718 0.0000 0.0000 0.0000 -76165.9528 0.0000 -76165.9528 -76165.9528 0.0000 -4441.2039 -4464.5873 329585.6008 -4441.2039 -4464.5873 LINE MINIMIZER BRACKET: DX 2.62498e-05 0.000236248 DU -0.00164811 0.331933 DUDX -39.6045 197.14 2327.23 PRESSURE: 1841 -4533.76 -96.7361 -79.546 -96.7361 -4575.08 22.7619 -79.546 22.7619 -4215.1 GPRESSURE: 1841 -4563.57 -100.899 -76.8456 -102.605 -4595.38 22.3133 -80.5722 23.3454 -4234.78 ENERGY: 1841 2545.4565 3607.5113 5586.3401 10.1707 -89913.3086 1997.8799 0.0000 0.0000 0.0000 -76165.9502 0.0000 -76165.9502 -76165.9502 0.0000 -4441.3126 -4464.5778 329585.6008 -4441.3126 -4464.5778 LINE MINIMIZER BRACKET: DX 9.95455e-06 0.000236248 DU -0.00264336 0.331933 DUDX 107.378 197.14 2327.23 PRESSURE: 1842 -4533.64 -96.7313 -79.5293 -96.7313 -4575 22.7413 -79.5293 22.7413 -4214.97 GPRESSURE: 1842 -4563.59 -100.923 -76.8244 -102.646 -4595.41 22.3076 -80.552 23.3075 -4234.77 ENERGY: 1842 2545.4469 3607.5161 5586.3392 10.1725 -89913.2994 1997.8718 0.0000 0.0000 0.0000 -76165.9528 0.0000 -76165.9528 -76165.9528 0.0000 -4441.2039 -4464.5873 329585.6008 -4441.2039 -4464.5873 LINE MINIMIZER REDUCING GRADIENT FROM 15204.7 TO 15.2047 PRESSURE: 1843 -4554.55 -91.5734 -81.3752 -91.5734 -4593.51 25.9066 -81.3752 25.9066 -4219.32 GPRESSURE: 1843 -4563.54 -96.7868 -76.5882 -100.002 -4599.22 27.7023 -82.8907 26.0799 -4227.25 ENERGY: 1843 2549.6852 3608.6118 5586.1532 10.2695 -89924.9805 1997.5936 0.0000 0.0000 0.0000 -76172.6672 0.0000 -76172.6672 -76172.6672 0.0000 -4455.7907 -4463.3393 329585.6008 -4455.7907 -4463.3393 PRESSURE: 1844 -4577.76 -86.6511 -83.2848 -86.6511 -4613.97 29.1437 -83.2848 29.1437 -4225.97 GPRESSURE: 1844 -4563.58 -92.9145 -76.413 -97.6167 -4602.9 33.1768 -85.2802 28.9274 -4219.69 ENERGY: 1844 2558.7697 3611.1030 5586.0367 10.4600 -89936.6907 1997.9899 0.0000 0.0000 0.0000 -76172.3315 0.0000 -76172.3315 -76172.3315 0.0000 -4472.5669 -4462.0562 329585.6008 -4472.5669 -4462.0562 LINE MINIMIZER BRACKET: DX 0.000671613 0.000671613 DU -6.71436 0.335753 DUDX -15204.7 -4783.95 5621.99 PRESSURE: 1845 -4564.78 -89.2981 -82.2295 -89.2981 -4602.49 27.3772 -82.2295 27.3772 -4222.06 GPRESSURE: 1845 -4563.56 -94.985 -76.5009 -98.8728 -4600.87 30.1846 -83.9618 27.3742 -4223.85 ENERGY: 1845 2553.1969 3609.5667 5586.0918 10.3443 -89930.2758 1997.6905 0.0000 0.0000 0.0000 -76173.3857 0.0000 -76173.3857 -76173.3857 0.0000 -4463.1103 -4462.7590 329585.6008 -4463.1103 -4462.7590 LINE MINIMIZER BRACKET: DX 0.000304035 0.000367578 DU -0.718462 1.05421 DUDX -4783.95 -71.9667 5621.99 PRESSURE: 1846 -4566.03 -89.0236 -82.3452 -89.0236 -4603.59 27.5477 -82.3452 27.5477 -4222.4 GPRESSURE: 1846 -4563.55 -94.768 -76.5024 -98.7369 -4601.05 30.4774 -84.1053 27.5238 -4223.41 ENERGY: 1846 2553.6888 3609.7015 5586.0853 10.3546 -89930.9006 1997.7115 0.0000 0.0000 0.0000 -76173.3589 0.0000 -76173.3589 -76173.3589 0.0000 -4464.0072 -4462.6701 329585.6008 -4464.0072 -4462.6701 LINE MINIMIZER BRACKET: DX 0.000304035 3.67578e-05 DU -0.718462 0.0267422 DUDX -4783.95 -71.9667 497.517 PRESSURE: 1847 -4564.91 -89.2705 -82.2396 -89.2705 -4602.6 27.3978 -82.2396 27.3978 -4222.1 GPRESSURE: 1847 -4563.56 -94.963 -76.4998 -98.8589 -4600.89 30.2175 -83.9749 27.3929 -4223.81 ENERGY: 1847 2553.2454 3609.5800 5586.0911 10.3453 -89930.3406 1997.6925 0.0000 0.0000 0.0000 -76173.3863 0.0000 -76173.3863 -76173.3863 0.0000 -4463.2024 -4462.7529 329585.6008 -4463.2024 -4462.7529 LINE MINIMIZER BRACKET: DX 3.67578e-06 3.3082e-05 DU -0.000634496 0.0273767 DUDX -71.9667 -15.0051 497.517 LINE MINIMIZER REDUCING GRADIENT FROM 13562.5 TO 13.5625 PRESSURE: 1848 -4577.6 -89.6062 -82.617 -89.6062 -4611.53 25.1315 -82.617 25.1315 -4234.24 GPRESSURE: 1848 -4564.52 -95.131 -75.2959 -98.453 -4601.96 27.8794 -84.2247 25.5057 -4227.83 ENERGY: 1848 2554.9436 3609.7463 5585.9942 10.3237 -89936.4477 1998.1497 0.0000 0.0000 0.0000 -76177.2903 0.0000 -76177.2903 -76177.2903 0.0000 -4474.4545 -4464.7695 329585.6008 -4474.4545 -4464.7695 PRESSURE: 1849 -4590.86 -89.9504 -82.9875 -89.9504 -4620.94 22.9069 -82.9875 22.9069 -4246.91 GPRESSURE: 1849 -4565.56 -95.3021 -74.079 -98.0551 -4603.05 25.5593 -84.4576 23.6408 -4231.88 ENERGY: 1849 2557.7129 3610.2491 5585.9086 10.3164 -89942.5959 1998.7430 0.0000 0.0000 0.0000 -76179.6659 0.0000 -76179.6659 -76179.6659 0.0000 -4486.2352 -4466.8265 329585.6008 -4486.2352 -4466.8265 PRESSURE: 1850 -4618.97 -90.6795 -83.8521 -90.6795 -4641.28 18.4832 -83.8521 18.4832 -4274 GPRESSURE: 1850 -4567.77 -95.6855 -71.7469 -97.2835 -4605.34 20.8897 -85.0261 19.8851 -4240.2 TIMING: 1850 CPU: 723.814, 0.382597/step Wall: 723.814, 0.382597/step, 0.228495 hours remaining, 2553.117188 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 2566.4607 3612.2660 5585.7718 10.3451 -89955.0412 2000.3315 0.0000 0.0000 0.0000 -76179.8660 0.0000 -76179.8660 -76179.8660 0.0000 -4511.4191 -4471.1010 329585.6008 -4511.4191 -4471.1010 PRESSURE: 1851 -4681.28 -92.2904 -85.6588 -92.2904 -4687.49 9.85717 -85.6588 9.85717 -4334.56 GPRESSURE: 1851 -4572.42 -96.5729 -67.0633 -95.8759 -4609.85 11.5559 -86.1424 12.3754 -4257.15 ENERGY: 1851 2596.7735 3620.3562 5585.6363 10.5763 -89980.0722 2005.0800 0.0000 0.0000 0.0000 -76161.6500 0.0000 -76161.6500 -76161.6500 0.0000 -4567.7774 -4479.8049 329585.6008 -4567.7774 -4479.8049 LINE MINIMIZER BRACKET: DX 0.000696347 0.00139269 DU -0.200111 18.216 DUDX -4649.65 4241.33 21981.3 PRESSURE: 1852 -4605.5 -90.3277 -83.4513 -90.3277 -4631.52 20.5432 -83.4513 20.5432 -4260.97 GPRESSURE: 1852 -4566.67 -95.499 -72.848 -97.634 -4604.26 23.0726 -84.7695 21.6406 -4236.21 ENERGY: 1852 2561.8320 3611.1536 5585.8302 10.3245 -89949.1675 1999.5214 0.0000 0.0000 0.0000 -76180.5059 0.0000 -76180.5059 -76180.5059 0.0000 -4499.3313 -4469.0480 329585.6008 -4499.3313 -4469.0480 LINE MINIMIZER BRACKET: DX 0.000370267 0.00032608 DU -0.839999 0.639888 DUDX -4649.65 80.3006 4241.33 PRESSURE: 1853 -4604.01 -90.2937 -83.3952 -90.2937 -4630.42 20.773 -83.3952 20.773 -4259.53 GPRESSURE: 1853 -4566.56 -95.484 -72.9614 -97.6798 -4604.12 23.3156 -84.7297 21.8347 -4235.77 ENERGY: 1853 2561.3656 3611.0460 5585.8374 10.3229 -89948.5001 1999.4368 0.0000 0.0000 0.0000 -76180.4914 0.0000 -76180.4914 -76180.4914 0.0000 -4497.9852 -4468.8148 329585.6008 -4497.9852 -4468.8148 LINE MINIMIZER BRACKET: DX 3.70267e-05 0.00032608 DU -0.0144753 0.639888 DUDX -392.447 80.3006 4241.33 PRESSURE: 1854 -4605.35 -90.3226 -83.4421 -90.3226 -4631.4 20.5672 -83.4421 20.5672 -4260.83 GPRESSURE: 1854 -4566.66 -95.496 -72.8555 -97.6373 -4604.24 23.0979 -84.7623 21.661 -4236.17 ENERGY: 1854 2561.7848 3611.1426 5585.8309 10.3243 -89949.0985 1999.5129 0.0000 0.0000 0.0000 -76180.5030 0.0000 -76180.5030 -76180.5030 0.0000 -4499.1939 -4469.0222 329585.6008 -4499.1939 -4469.0222 LINE MINIMIZER BRACKET: DX 3.70267e-06 0.00032608 DU -0.00291014 0.639888 DUDX 33.0388 80.3006 4241.33 PRESSURE: 1855 -4605.5 -90.3277 -83.4513 -90.3277 -4631.52 20.5432 -83.4513 20.5432 -4260.97 GPRESSURE: 1855 -4566.67 -95.499 -72.848 -97.634 -4604.26 23.0726 -84.7695 21.6406 -4236.21 ENERGY: 1855 2561.8320 3611.1536 5585.8302 10.3245 -89949.1675 1999.5214 0.0000 0.0000 0.0000 -76180.5059 0.0000 -76180.5059 -76180.5059 0.0000 -4499.3313 -4469.0480 329585.6008 -4499.3313 -4469.0480 LINE MINIMIZER REDUCING GRADIENT FROM 11634.6 TO 11.6346 PRESSURE: 1856 -4586.4 -96.3753 -85.1399 -96.3753 -4625.41 23.2114 -85.1399 23.2114 -4236.8 GPRESSURE: 1856 -4559.52 -101.228 -75.9647 -102.513 -4609.34 23.7174 -85.425 21.9791 -4226.96 ENERGY: 1856 2555.9416 3609.8656 5585.7635 10.1718 -89947.8967 1999.8949 0.0000 0.0000 0.0000 -76186.2592 0.0000 -76186.2592 -76186.2592 0.0000 -4482.8691 -4465.2713 329585.6008 -4482.8691 -4465.2713 PRESSURE: 1857 -4568.94 -102.542 -86.9277 -102.542 -4620.65 25.7695 -86.9277 25.7695 -4214.2 GPRESSURE: 1857 -4552.59 -107.076 -79.1059 -107.498 -4614.38 24.2452 -86.1125 22.2089 -4217.73 ENERGY: 1857 2553.1190 3609.8064 5585.7587 10.1113 -89946.6262 2000.6423 0.0000 0.0000 0.0000 -76187.1886 0.0000 -76187.1886 -76187.1886 0.0000 -4467.9292 -4461.5645 329585.6008 -4467.9292 -4461.5645 PRESSURE: 1858 -4539.03 -115.281 -90.5985 -115.281 -4615.17 30.9747 -90.5985 30.9747 -4173.84 GPRESSURE: 1858 -4539.47 -119.157 -85.2623 -117.858 -4624.36 25.3475 -87.3824 22.7615 -4199.45 ENERGY: 1858 2556.6662 3613.3755 5585.9326 10.2677 -89944.1222 2003.2370 0.0000 0.0000 0.0000 -76174.6432 0.0000 -76174.6432 -76174.6432 0.0000 -4442.6785 -4454.4262 329585.6008 -4442.6785 -4454.4262 LINE MINIMIZER BRACKET: DX 0.00069533 0.00139066 DU -0.929315 12.5453 DUDX -4737.27 2147.33 15888.1 PRESSURE: 1859 -4574.15 -100.643 -86.3759 -100.643 -4621.97 24.984 -86.3759 24.984 -4221 GPRESSURE: 1859 -4554.71 -105.277 -78.1437 -105.963 -4612.83 24.0876 -85.9082 22.1429 -4220.58 ENERGY: 1859 2553.6620 3609.6936 5585.7536 10.1201 -89947.0204 2000.3725 0.0000 0.0000 0.0000 -76187.4186 0.0000 -76187.4186 -76187.4186 0.0000 -4472.3739 -4462.7032 329585.6008 -4472.3739 -4462.7032 LINE MINIMIZER BRACKET: DX 0.00048104 0.00021429 DU -1.1593 0.229987 DUDX -4737.27 26.8099 2147.33 PRESSURE: 1860 -4575.39 -100.22 -86.25 -100.22 -4622.3 24.7893 -86.25 24.7893 -4222.57 GPRESSURE: 1860 -4555.23 -104.877 -77.9255 -105.623 -4612.49 24.0328 -85.8581 22.1101 -4221.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2553.8240 3609.6843 5585.7533 10.1233 -89947.1300 2000.3167 0.0000 0.0000 0.0000 -76187.4285 0.0000 -76187.4285 -76187.4285 0.0000 -4473.4165 -4462.9848 329585.6008 -4473.4165 -4462.9848 LINE MINIMIZER BRACKET: DX 0.000432936 4.8104e-05 DU -1.16923 0.00992964 DUDX -4737.27 -449.354 26.8099 PRESSURE: 1861 -4574.95 -100.366 -86.2973 -100.366 -4622.17 24.8624 -86.2973 24.8624 -4222.03 GPRESSURE: 1861 -4555.04 -105.016 -78.0043 -105.741 -4612.59 24.0584 -85.8792 22.1275 -4221.01 ENERGY: 1861 2553.7668 3609.6869 5585.7534 10.1221 -89947.0836 2000.3356 0.0000 0.0000 0.0000 -76187.4188 0.0000 -76187.4188 -76187.4188 0.0000 -4473.0480 -4462.8778 329585.6008 -4473.0480 -4462.8778 LINE MINIMIZER BRACKET: DX 0.000432936 1.64811e-05 DU -1.16923 0.0097231 DUDX -4737.27 -449.354 -286.188 PRESSURE: 1862 -4575.39 -100.22 -86.25 -100.22 -4622.3 24.7893 -86.25 24.7893 -4222.57 GPRESSURE: 1862 -4555.23 -104.877 -77.9255 -105.623 -4612.49 24.0328 -85.8581 22.1101 -4221.23 ENERGY: 1862 2553.8240 3609.6843 5585.7533 10.1233 -89947.1300 2000.3167 0.0000 0.0000 0.0000 -76187.4285 0.0000 -76187.4285 -76187.4285 0.0000 -4473.4165 -4462.9848 329585.6008 -4473.4165 -4462.9848 LINE MINIMIZER REDUCING GRADIENT FROM 10068.5 TO 10.0685 PRESSURE: 1863 -4552.2 -93.7671 -83.9528 -93.7671 -4599.15 25.8662 -83.9528 25.8662 -4210.04 GPRESSURE: 1863 -4550.39 -98.8693 -78.7834 -98.0419 -4604.91 24.7927 -83.6377 22.8019 -4224.25 ENERGY: 1863 2548.4325 3608.0168 5585.6514 10.0505 -89944.9225 2000.4935 0.0000 0.0000 0.0000 -76192.2780 0.0000 -76192.2780 -76192.2780 0.0000 -4453.7942 -4459.8521 329585.6008 -4453.7942 -4459.8521 PRESSURE: 1864 -4530.66 -87.5019 -81.7672 -87.5019 -4577.11 27.0306 -81.7672 27.0306 -4198.72 GPRESSURE: 1864 -4546.08 -93.0617 -79.6921 -90.6645 -4597.41 25.6235 -81.4824 23.5595 -4227.33 ENERGY: 1864 2546.1242 3607.3679 5585.6072 10.0371 -89942.7436 2000.9381 0.0000 0.0000 0.0000 -76192.6691 0.0000 -76192.6691 -76192.6691 0.0000 -4435.4976 -4456.9407 329585.6008 -4435.4976 -4456.9407 PRESSURE: 1865 -4492.23 -75.4947 -77.55 -75.4947 -4536.54 29.442 -77.55 29.442 -4179.69 GPRESSURE: 1865 -4538.74 -82.0157 -81.4848 -76.4702 -4582.78 27.2948 -77.1781 25.0641 -4233.65 ENERGY: 1865 2550.7539 3609.1195 5585.6922 10.1877 -89938.4142 2002.6227 0.0000 0.0000 0.0000 -76180.0382 0.0000 -76180.0382 -76180.0382 0.0000 -4402.8226 -4451.7227 329585.6008 -4402.8226 -4451.7227 LINE MINIMIZER BRACKET: DX 0.000703495 0.00140699 DU -0.391119 12.6309 DUDX -3720.57 2619.43 15280.9 PRESSURE: 1866 -4539.36 -90.0966 -82.656 -90.0966 -4586 26.5345 -82.656 26.5345 -4203.22 GPRESSURE: 1866 -4547.81 -95.464 -79.3114 -93.7175 -4600.44 25.2652 -82.3637 23.2347 -4226.03 ENERGY: 1866 2546.7028 3607.5122 5585.6184 10.0354 -89943.6196 2000.7224 0.0000 0.0000 0.0000 -76193.0284 0.0000 -76193.0284 -76193.0284 0.0000 -4442.8609 -4458.0928 329585.6008 -4442.8609 -4458.0928 LINE MINIMIZER BRACKET: DX 0.000413333 0.000290162 DU -0.750429 0.35931 DUDX -3720.57 5.40504 2619.43 LINE MINIMIZER REDUCING GRADIENT FROM 9721.1 TO 9.7211 PRESSURE: 1867 -4552.48 -98.149 -80.3466 -98.149 -4599.56 26.5276 -80.3466 26.5276 -4217.63 GPRESSURE: 1867 -4556.16 -101.306 -77.4665 -98.6752 -4609.13 24.0238 -80.39 23.8508 -4232.85 ENERGY: 1867 2549.2245 3607.6850 5585.5683 9.9820 -89951.5963 2001.4405 0.0000 0.0000 0.0000 -76197.6961 0.0000 -76197.6961 -76197.6961 0.0000 -4456.5586 -4466.0461 329585.6008 -4456.5586 -4466.0461 PRESSURE: 1868 -4566.85 -106.261 -78.0258 -106.261 -4614.15 26.4762 -78.0258 26.4762 -4233.15 GPRESSURE: 1868 -4564.68 -107.24 -75.5844 -103.72 -4617.85 22.7216 -78.3869 24.4055 -4239.73 ENERGY: 1868 2553.9061 3608.7728 5585.5667 9.9699 -89959.5376 2002.3845 0.0000 0.0000 0.0000 -76198.9376 0.0000 -76198.9376 -76198.9376 0.0000 -4471.3799 -4474.0888 329585.6008 -4471.3799 -4474.0888 PRESSURE: 1869 -4599.77 -122.612 -73.4369 -122.612 -4646.51 26.5777 -73.4369 26.5777 -4267.4 GPRESSURE: 1869 -4582.69 -119.36 -71.819 -114.024 -4635.53 20.2712 -74.3827 25.6615 -4253.63 ENERGY: 1869 2569.7626 3613.6947 5585.7089 10.0682 -89975.4535 2004.9436 0.0000 0.0000 0.0000 -76191.2756 0.0000 -76191.2756 -76191.2756 0.0000 -4504.5619 -4490.6133 329585.6008 -4504.5619 -4490.6133 LINE MINIMIZER BRACKET: DX 0.000652294 0.00130459 DU -1.24155 7.66199 DUDX -4525.44 672.298 11076.9 PRESSURE: 1870 -4564.9 -105.182 -78.3249 -105.182 -4612.18 26.4664 -78.3249 26.4664 -4231.07 GPRESSURE: 1870 -4563.56 -106.445 -75.8263 -103.039 -4616.71 22.8772 -78.6445 24.3188 -4238.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2553.1725 3608.5789 5585.5641 9.9691 -89958.5028 2002.2485 0.0000 0.0000 0.0000 -76198.9697 0.0000 -76198.9697 -76198.9697 0.0000 -4469.3814 -4473.0344 329585.6008 -4469.3814 -4473.0344 LINE MINIMIZER BRACKET: DX 0.000567163 8.51308e-05 DU -1.2736 0.032045 DUDX -4525.44 -6.12381 672.298 LINE MINIMIZER REDUCING GRADIENT FROM 9647.54 TO 9.64754 PRESSURE: 1871 -4567.67 -103.234 -79.912 -103.234 -4620.52 28.251 -79.912 28.251 -4237.15 GPRESSURE: 1871 -4556.79 -101.343 -79.2337 -98.1698 -4612.85 24.262 -81.259 26.2982 -4229.91 ENERGY: 1871 2556.3953 3608.8968 5585.5248 9.8958 -89967.0625 2003.0414 0.0000 0.0000 0.0000 -76203.3085 0.0000 -76203.3085 -76203.3085 0.0000 -4475.1125 -4466.5162 329585.6008 -4475.1125 -4466.5162 PRESSURE: 1872 -4571.8 -101.455 -81.5836 -101.455 -4629.98 30.0832 -81.5836 30.0832 -4244.48 GPRESSURE: 1872 -4550.29 -96.4337 -82.7026 -93.4845 -4609.13 25.6776 -83.9348 28.3119 -4221.18 ENERGY: 1872 2561.9265 3609.9586 5585.5208 9.8636 -89975.6848 2004.0520 0.0000 0.0000 0.0000 -76204.3634 0.0000 -76204.3634 -76204.3634 0.0000 -4482.0852 -4460.1962 329585.6008 -4482.0852 -4460.1962 PRESSURE: 1873 -4583.55 -98.1677 -84.8841 -98.1677 -4652.16 33.8119 -84.8841 33.8119 -4262.47 GPRESSURE: 1873 -4537.45 -86.942 -89.5237 -84.4542 -4602.06 28.5141 -89.1733 32.3668 -4203.83 ENERGY: 1873 2579.9231 3614.3122 5585.6171 9.9220 -89992.8035 2006.7200 0.0000 0.0000 0.0000 -76196.3091 0.0000 -76196.3091 -76196.3091 0.0000 -4499.3936 -4447.7826 329585.6008 -4499.3936 -4447.7826 LINE MINIMIZER BRACKET: DX 0.000624155 0.00124831 DU -1.05494 8.05432 DUDX -4285.87 1074.53 11795.1 PRESSURE: 1874 -4570.93 -101.792 -81.2634 -101.792 -4628.06 29.6953 -81.2634 29.6953 -4242.98 GPRESSURE: 1874 -4551.56 -97.378 -82.0355 -94.3851 -4609.85 25.3718 -83.4218 27.8891 -4222.88 ENERGY: 1874 2560.6708 3609.6941 5585.5188 9.8666 -89974.0249 2003.8386 0.0000 0.0000 0.0000 -76204.4360 0.0000 -76204.4360 -76204.4360 0.0000 -4480.6570 -4461.4340 329585.6008 -4480.6570 -4461.4340 LINE MINIMIZER BRACKET: DX 0.000502863 0.000121291 DU -1.12755 0.0726077 DUDX -4285.87 32.9698 1074.53 PRESSURE: 1875 -4570.56 -101.937 -81.1403 -101.937 -4627.28 29.5471 -81.1403 29.5471 -4242.35 GPRESSURE: 1875 -4552.08 -97.7751 -81.7689 -94.7635 -4610.15 25.2585 -83.2193 27.7268 -4223.58 ENERGY: 1875 2560.1758 3609.5926 5585.5184 9.8683 -89973.3238 2003.7525 0.0000 0.0000 0.0000 -76204.4161 0.0000 -76204.4161 -76204.4161 0.0000 -4480.0627 -4461.9329 329585.6008 -4480.0627 -4461.9329 LINE MINIMIZER BRACKET: DX 5.02863e-05 0.000121291 DU -0.0198904 0.0726077 DUDX -398.83 32.9698 1074.53 PRESSURE: 1876 -4570.89 -101.809 -81.2495 -101.809 -4627.98 29.6826 -81.2495 29.6826 -4242.92 GPRESSURE: 1876 -4551.61 -97.4202 -82.0073 -94.4252 -4609.88 25.3626 -83.3999 27.8747 -4222.95 ENERGY: 1876 2560.6207 3609.6837 5585.5188 9.8668 -89973.9538 2003.8299 0.0000 0.0000 0.0000 -76204.4339 0.0000 -76204.4339 -76204.4339 0.0000 -4480.5959 -4461.4828 329585.6008 -4480.5959 -4461.4828 LINE MINIMIZER BRACKET: DX 5.02863e-06 0.000121291 DU -0.00208089 0.0726077 DUDX -10.2155 32.9698 1074.53 PRESSURE: 1877 -4570.92 -101.793 -81.2621 -101.793 -4628.06 29.6938 -81.2621 29.6938 -4242.97 GPRESSURE: 1877 -4551.57 -97.382 -82.0327 -94.3889 -4609.86 25.3707 -83.4196 27.8875 -4222.89 ENERGY: 1877 2560.6658 3609.6930 5585.5188 9.8666 -89974.0180 2003.8377 0.0000 0.0000 0.0000 -76204.4360 0.0000 -76204.4360 -76204.4360 0.0000 -4480.6511 -4461.4391 329585.6008 -4480.6511 -4461.4391 LINE MINIMIZER BRACKET: DX 5.02863e-07 0.000121291 DU -5.94727e-05 0.0726077 DUDX 28.6514 32.9698 1074.53 PRESSURE: 1878 -4570.93 -101.792 -81.2634 -101.792 -4628.06 29.6953 -81.2634 29.6953 -4242.98 GPRESSURE: 1878 -4551.56 -97.378 -82.0355 -94.3851 -4609.85 25.3718 -83.4218 27.8891 -4222.88 ENERGY: 1878 2560.6708 3609.6941 5585.5188 9.8666 -89974.0249 2003.8386 0.0000 0.0000 0.0000 -76204.4360 0.0000 -76204.4360 -76204.4360 0.0000 -4480.6570 -4461.4340 329585.6008 -4480.6570 -4461.4340 LINE MINIMIZER REDUCING GRADIENT FROM 10090.3 TO 10.0903 PRESSURE: 1879 -4571.52 -103.912 -82.0954 -103.912 -4628.66 30.2654 -82.0954 30.2654 -4247.71 GPRESSURE: 1879 -4561.4 -98.8845 -84.5229 -96.4849 -4615.6 27.307 -85.3543 28.624 -4228.1 ENERGY: 1879 2557.4911 3609.4030 5585.4285 9.8595 -89975.6878 2005.0391 0.0000 0.0000 0.0000 -76208.4666 0.0000 -76208.4666 -76208.4666 0.0000 -4482.6292 -4468.3693 329585.6008 -4482.6292 -4468.3693 PRESSURE: 1880 -4573.54 -106.215 -82.7978 -106.215 -4630.47 30.9843 -82.7978 30.9843 -4253.4 GPRESSURE: 1880 -4571.54 -100.591 -86.8707 -98.7888 -4621.55 29.3856 -87.1538 29.51 -4233.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2557.0271 3609.8737 5585.3728 9.9021 -89977.2966 2006.4642 0.0000 0.0000 0.0000 -76208.6568 0.0000 -76208.6568 -76208.6568 0.0000 -4485.8044 -4475.4314 329585.6008 -4485.8044 -4475.4314 PRESSURE: 1881 -4581.62 -111.136 -84.1455 -111.136 -4638 32.4949 -84.1455 32.4949 -4268.35 GPRESSURE: 1881 -4592.46 -104.363 -91.4821 -103.763 -4634.34 33.5772 -90.6719 31.3365 -4243.7 ENERGY: 1881 2564.2416 3613.1031 5585.3641 10.1351 -89980.5445 2009.9837 0.0000 0.0000 0.0000 -76197.7170 0.0000 -76197.7170 -76197.7170 0.0000 -4495.9912 -4490.1671 329585.6008 -4495.9912 -4490.1671 LINE MINIMIZER BRACKET: DX 0.000583535 0.00116707 DU -0.190183 10.9398 DUDX -3610.08 2865.49 15807.9 PRESSURE: 1882 -4572.42 -105.152 -82.4904 -105.152 -4629.48 30.6456 -82.4904 30.6456 -4250.72 GPRESSURE: 1882 -4566.91 -99.7948 -85.826 -97.7248 -4618.83 28.4375 -86.3532 29.0985 -4230.92 ENERGY: 1882 2556.8996 3609.5681 5585.3935 9.8768 -89976.5592 2005.7967 0.0000 0.0000 0.0000 -76209.0244 0.0000 -76209.0244 -76209.0244 0.0000 -4484.2044 -4472.2196 329585.6008 -4484.2044 -4472.2196 LINE MINIMIZER BRACKET: DX 0.000321563 0.000261971 DU -0.557827 0.367644 DUDX -3610.08 -41.1884 2865.49 PRESSURE: 1883 -4572.51 -105.266 -82.5217 -105.266 -4629.56 30.6786 -82.5217 30.6786 -4250.96 GPRESSURE: 1883 -4567.36 -99.8827 -85.9307 -97.8388 -4619.09 28.5309 -86.4337 29.1382 -4231.14 ENERGY: 1883 2556.8877 3609.5918 5585.3911 9.8789 -89976.6246 2005.8614 0.0000 0.0000 0.0000 -76209.0137 0.0000 -76209.0137 -76209.0137 0.0000 -4484.3431 -4472.5296 329585.6008 -4484.3431 -4472.5296 LINE MINIMIZER BRACKET: DX 0.000321563 2.61971e-05 DU -0.557827 0.0107645 DUDX -3610.08 -41.1884 249.492 PRESSURE: 1884 -4572.42 -105.163 -82.4933 -105.163 -4629.48 30.6474 -82.4933 30.6474 -4250.74 GPRESSURE: 1884 -4566.95 -99.8032 -85.8363 -97.736 -4618.85 28.4455 -86.3609 29.1012 -4230.95 ENERGY: 1884 2556.8981 3609.5704 5585.3933 9.8770 -89976.5650 2005.8032 0.0000 0.0000 0.0000 -76209.0230 0.0000 -76209.0230 -76209.0230 0.0000 -4484.2174 -4472.2498 329585.6008 -4484.2174 -4472.2498 LINE MINIMIZER BRACKET: DX 0.000321563 2.61971e-06 DU -0.557827 0.00140727 DUDX -3610.08 -41.1884 -12.1156 PRESSURE: 1885 -4572.42 -105.152 -82.4904 -105.152 -4629.48 30.6456 -82.4904 30.6456 -4250.72 GPRESSURE: 1885 -4566.91 -99.7948 -85.826 -97.7248 -4618.83 28.4375 -86.3532 29.0985 -4230.92 ENERGY: 1885 2556.8996 3609.5681 5585.3935 9.8768 -89976.5592 2005.7967 0.0000 0.0000 0.0000 -76209.0244 0.0000 -76209.0244 -76209.0244 0.0000 -4484.2044 -4472.2196 329585.6008 -4484.2044 -4472.2196 LINE MINIMIZER REDUCING GRADIENT FROM 8777.96 TO 8.77796 PRESSURE: 1886 -4547.79 -102.73 -83.8221 -102.73 -4607 29.7281 -83.8221 29.7281 -4239.65 GPRESSURE: 1886 -4558.9 -98.9355 -85.8523 -97.4876 -4611.93 28.6694 -86.2103 29.3923 -4235.34 ENERGY: 1886 2551.4315 3607.4627 5585.2031 9.8484 -89973.3110 2006.4002 0.0000 0.0000 0.0000 -76212.9650 0.0000 -76212.9650 -76212.9650 0.0000 -4464.8137 -4468.7233 329585.6008 -4464.8137 -4468.7233 PRESSURE: 1887 -4524.21 -100.446 -85.2366 -100.446 -4585.61 28.7225 -85.2366 28.7225 -4229.71 GPRESSURE: 1887 -4550.9 -98.2175 -85.9542 -97.3969 -4605.18 28.8107 -86.1534 29.6001 -4239.95 ENERGY: 1887 2547.6667 3606.0640 5585.0542 9.8539 -89970.1041 2007.1861 0.0000 0.0000 0.0000 -76214.2793 0.0000 -76214.2793 -76214.2793 0.0000 -4446.5128 -4465.3441 329585.6008 -4446.5128 -4465.3441 PRESSURE: 1888 -4480.8 -96.0468 -88.0302 -96.0468 -4545.53 26.7653 -88.0302 26.7653 -4212.8 GPRESSURE: 1888 -4535.56 -96.9671 -86.1214 -97.4008 -4591.54 29.1367 -86.0388 30.0874 -4249.32 ENERGY: 1888 2545.2508 3605.3832 5584.8816 9.9664 -89963.6924 2009.3008 0.0000 0.0000 0.0000 -76208.9095 0.0000 -76208.9095 -76208.9095 0.0000 -4413.0415 -4458.8077 329585.6008 -4413.0415 -4458.8077 LINE MINIMIZER BRACKET: DX 0.000602447 0.00120489 DU -1.31429 5.3698 DUDX -4369.18 37.7672 8850.28 PRESSURE: 1889 -4526.51 -100.686 -85.0658 -100.686 -4587.7 28.8203 -85.0658 28.8203 -4230.65 GPRESSURE: 1889 -4551.68 -98.3022 -85.9157 -97.4182 -4605.84 28.7943 -86.1298 29.5768 -4239.48 ENERGY: 1889 2547.9665 3606.1721 5585.0672 9.8518 -89970.4143 2007.0993 0.0000 0.0000 0.0000 -76214.2574 0.0000 -76214.2574 -76214.2574 0.0000 -4448.2836 -4465.6663 329585.6008 -4448.2836 -4465.6663 LINE MINIMIZER BRACKET: DX 6.02447e-05 0.00120489 DU -0.021961 5.3698 DUDX -402.879 37.7672 8850.28 PRESSURE: 1890 -4524.44 -100.47 -85.2243 -100.47 -4585.81 28.7285 -85.2243 28.7285 -4229.81 GPRESSURE: 1890 -4550.98 -98.2255 -85.9547 -97.398 -4605.23 28.8058 -86.1555 29.5943 -4239.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2547.6959 3606.0744 5585.0554 9.8537 -89970.1325 2007.1774 0.0000 0.0000 0.0000 -76214.2757 0.0000 -76214.2757 -76214.2757 0.0000 -4446.6863 -4465.3730 329585.6008 -4446.6863 -4465.3730 LINE MINIMIZER BRACKET: DX 6.02447e-06 0.00120489 DU -0.00367149 5.3698 DUDX -6.29211 37.7672 8850.28 LINE MINIMIZER REDUCING GRADIENT FROM 7167.33 TO 7.16733 PRESSURE: 1891 -4539.36 -102.047 -84.9976 -102.047 -4599.87 27.0094 -84.9976 27.0094 -4229.19 GPRESSURE: 1891 -4552.86 -101.072 -85.7499 -100.252 -4611.12 26.8901 -84.5184 27.988 -4235.96 ENERGY: 1891 2550.0596 3606.1149 5584.7993 9.8004 -89976.7676 2008.2663 0.0000 0.0000 0.0000 -76217.7271 0.0000 -76217.7271 -76217.7271 0.0000 -4456.1409 -4466.6470 329585.6008 -4456.1409 -4466.6470 PRESSURE: 1892 -4555.19 -103.69 -84.724 -103.69 -4614.64 25.3193 -84.724 25.3193 -4229.33 GPRESSURE: 1892 -4554.86 -103.98 -85.4954 -103.167 -4617.02 25.0089 -82.8318 26.4173 -4232.03 ENERGY: 1892 2553.8252 3606.6675 5584.5721 9.7874 -89983.3969 2009.4908 0.0000 0.0000 0.0000 -76219.0539 0.0000 -76219.0539 -76219.0539 0.0000 -4466.3835 -4467.9690 329585.6008 -4466.3835 -4467.9690 PRESSURE: 1893 -4589.3 -106.972 -84.0923 -106.972 -4646.54 21.9112 -84.0923 21.9112 -4231.93 GPRESSURE: 1893 -4559 -109.8 -84.8903 -108.953 -4629.1 21.2198 -79.3741 23.2625 -4224.3 ENERGY: 1893 2565.5624 3609.3081 5584.2078 9.8830 -89996.6581 2012.3441 0.0000 0.0000 0.0000 -76215.3526 0.0000 -76215.3526 -76215.3526 0.0000 -4489.2582 -4470.8002 329585.6008 -4489.2582 -4470.8002 LINE MINIMIZER BRACKET: DX 0.000626287 0.00125257 DU -1.32675 3.70135 DUDX -3812.13 -456.853 6255.83 PRESSURE: 1894 -4558.46 -104.033 -84.6711 -104.033 -4617.73 24.9645 -84.6711 24.9645 -4229.47 GPRESSURE: 1894 -4555.27 -104.577 -85.4459 -103.763 -4618.25 24.6149 -82.4963 26.0877 -4231.26 ENERGY: 1894 2554.7466 3606.8394 5584.5302 9.7896 -89984.7422 2009.7519 0.0000 0.0000 0.0000 -76219.0844 0.0000 -76219.0844 -76219.0844 0.0000 -4468.5502 -4468.2637 329585.6008 -4468.5502 -4468.2637 LINE MINIMIZER BRACKET: DX 0.000125257 0.00112732 DU -0.0305363 3.73189 DUDX -456.853 214.164 6255.83 PRESSURE: 1895 -4557.71 -103.96 -84.6844 -103.96 -4616.99 25.0553 -84.6844 25.0553 -4229.43 GPRESSURE: 1895 -4555.2 -104.446 -85.4576 -103.63 -4617.96 24.7139 -82.5765 26.1724 -4231.44 ENERGY: 1895 2554.5261 3606.7974 5584.5399 9.7889 -89984.4325 2009.6904 0.0000 0.0000 0.0000 -76219.0898 0.0000 -76219.0898 -76219.0898 0.0000 -4468.0465 -4468.2004 329585.6008 -4468.0465 -4468.2004 LINE MINIMIZER BRACKET: DX 9.59687e-05 2.92886e-05 DU -0.0359031 0.00536684 DUDX -456.853 57.2386 214.164 PRESSURE: 1896 -4557.46 -103.935 -84.691 -103.935 -4616.77 25.0827 -84.691 25.0827 -4229.43 GPRESSURE: 1896 -4555.17 -104.4 -85.4634 -103.585 -4617.87 24.7441 -82.6047 26.1973 -4231.51 ENERGY: 1896 2554.4546 3606.7839 5584.5431 9.7887 -89984.3355 2009.6703 0.0000 0.0000 0.0000 -76219.0949 0.0000 -76219.0949 -76219.0949 0.0000 -4467.8870 -4468.1849 329585.6008 -4467.8870 -4468.1849 LINE MINIMIZER BRACKET: DX 8.63718e-05 9.59687e-06 DU -0.0410436 0.0051405 DUDX -456.853 5.81994 57.2386 LINE MINIMIZER REDUCING GRADIENT FROM 8541.32 TO 8.54132 PRESSURE: 1897 -4567.99 -101.052 -86.6338 -101.052 -4625.85 27.1958 -86.6338 27.1958 -4244.02 GPRESSURE: 1897 -4551.58 -101.959 -88.584 -101.972 -4616.02 26.2159 -85.5373 27.6698 -4234.76 ENERGY: 1897 2556.8786 3607.1901 5584.3531 9.8385 -89991.6215 2011.0256 0.0000 0.0000 0.0000 -76222.3356 0.0000 -76222.3356 -76222.3356 0.0000 -4479.2879 -4467.4527 329585.6008 -4479.2879 -4467.4527 PRESSURE: 1898 -4579.68 -98.1418 -88.5404 -98.1418 -4635.85 29.3384 -88.5404 29.3384 -4259.58 GPRESSURE: 1898 -4548.34 -99.4911 -91.6659 -100.324 -4614.31 27.7095 -88.4446 29.1632 -4238.19 ENERGY: 1898 2561.0574 3608.2430 5584.2023 9.9480 -89998.9895 2012.5287 0.0000 0.0000 0.0000 -76223.0099 0.0000 -76223.0099 -76223.0099 0.0000 -4491.7031 -4466.9456 329585.6008 -4491.7031 -4466.9456 PRESSURE: 1899 -4605.98 -92.5602 -92.2504 -92.5602 -4658.57 33.601 -92.2504 33.601 -4293.85 GPRESSURE: 1899 -4542.33 -94.8015 -97.7238 -97.2548 -4611.33 30.659 -94.1904 32.1246 -4245.87 ENERGY: 1899 2574.6814 3612.2920 5584.0186 10.3493 -90013.8738 2015.9758 0.0000 0.0000 0.0000 -76216.5566 0.0000 -76216.5566 -76216.5566 0.0000 -4519.4645 -4466.5098 329585.6008 -4519.4645 -4466.5098 LINE MINIMIZER BRACKET: DX 0.000543623 0.00108725 DU -0.674333 6.45328 DUDX -3711.86 1119.59 10791.1 PRESSURE: 1900 -4576.82 -98.8259 -88.09 -98.8259 -4633.43 28.844 -88.09 28.844 -4255.81 GPRESSURE: 1900 -4549.09 -100.071 -90.9382 -100.709 -4614.74 27.3682 -87.7545 28.8237 -4237.36 TIMING: 1900 CPU: 742.914, 0.381991/step Wall: 742.914, 0.381991/step, 0.222828 hours remaining, 2553.117188 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 2559.9074 3607.9347 5584.2345 9.9166 -89997.2517 2012.1589 0.0000 0.0000 0.0000 -76223.0995 0.0000 -76223.0995 -76223.0995 0.0000 -4488.6868 -4467.0655 329585.6008 -4488.6868 -4467.0655 LINE MINIMIZER BRACKET: DX 0.000414677 0.000128946 DU -0.7639 0.0895666 DUDX -3711.86 -26.6765 1119.59 PRESSURE: 1901 -4577.09 -98.7577 -88.1359 -98.7577 -4633.67 28.8921 -88.1359 28.8921 -4256.19 GPRESSURE: 1901 -4549.01 -100.013 -91.0117 -100.67 -4614.7 27.4007 -87.8243 28.8562 -4237.45 ENERGY: 1901 2560.0180 3607.9639 5584.2312 9.9196 -89997.4232 2012.1955 0.0000 0.0000 0.0000 -76223.0950 0.0000 -76223.0950 -76223.0950 0.0000 -4488.9835 -4467.0508 329585.6008 -4488.9835 -4467.0508 LINE MINIMIZER BRACKET: DX 0.000414677 1.28946e-05 DU -0.7639 0.00447761 DUDX -3711.86 -26.6765 87.9413 PRESSURE: 1902 -4576.85 -98.8198 -88.0953 -98.8198 -4633.45 28.8495 -88.0953 28.8495 -4255.85 GPRESSURE: 1902 -4549.09 -100.065 -90.9462 -100.705 -4614.73 27.3719 -87.7621 28.8275 -4237.37 ENERGY: 1902 2559.9184 3607.9376 5584.2342 9.9169 -89997.2691 2012.1625 0.0000 0.0000 0.0000 -76223.0994 0.0000 -76223.0994 -76223.0994 0.0000 -4488.7168 -4467.0644 329585.6008 -4488.7168 -4467.0644 LINE MINIMIZER BRACKET: DX 0.000414677 1.28946e-06 DU -0.7639 8.36026e-05 DUDX -3711.86 -26.6765 -15.2082 PRESSURE: 1903 -4576.82 -98.8259 -88.09 -98.8259 -4633.43 28.844 -88.09 28.844 -4255.81 GPRESSURE: 1903 -4549.09 -100.071 -90.9382 -100.709 -4614.74 27.3682 -87.7545 28.8237 -4237.36 ENERGY: 1903 2559.9074 3607.9347 5584.2345 9.9166 -89997.2517 2012.1589 0.0000 0.0000 0.0000 -76223.0995 0.0000 -76223.0995 -76223.0995 0.0000 -4488.6868 -4467.0655 329585.6008 -4488.6868 -4467.0655 LINE MINIMIZER REDUCING GRADIENT FROM 7708.82 TO 7.70882 PRESSURE: 1904 -4572.77 -98.2816 -86.5034 -98.2816 -4627.04 30.9539 -86.5034 30.9539 -4242.83 GPRESSURE: 1904 -4553.21 -99.4328 -89.9328 -100.964 -4614.06 29.4038 -87.6497 31.8078 -4231.01 ENERGY: 1904 2557.2486 3606.7239 5584.1548 9.9451 -89997.5052 2013.1079 0.0000 0.0000 0.0000 -76226.3248 0.0000 -76226.3248 -76226.3248 0.0000 -4480.8811 -4466.0925 329585.6008 -4480.8811 -4466.0925 PRESSURE: 1905 -4569.61 -97.8522 -84.9156 -97.8522 -4621.42 33.0348 -84.9156 33.0348 -4230.65 GPRESSURE: 1905 -4557.48 -98.9155 -88.9045 -101.335 -4613.47 31.4156 -87.52 34.7704 -4224.77 ENERGY: 1905 2556.0066 3606.0776 5584.1059 10.0074 -89997.7862 2014.1889 0.0000 0.0000 0.0000 -76227.3998 0.0000 -76227.3998 -76227.3998 0.0000 -4473.8950 -4465.2405 329585.6008 -4473.8950 -4465.2405 PRESSURE: 1906 -4565.83 -97.1004 -81.6635 -97.1004 -4612.45 37.2966 -81.6635 37.2966 -4208.75 GPRESSURE: 1906 -4566.4 -98.005 -86.6978 -102.206 -4612.51 35.5674 -87.1192 40.7958 -4212.65 ENERGY: 1906 2557.7715 3606.4796 5584.0991 10.2347 -89998.3984 2016.7456 0.0000 0.0000 0.0000 -76223.0679 0.0000 -76223.0679 -76223.0679 0.0000 -4462.3440 -4463.8543 329585.6008 -4462.3440 -4463.8543 LINE MINIMIZER BRACKET: DX 0.000559115 0.00111823 DU -1.075 4.33191 DUDX -3846.19 14.9926 7735.69 PRESSURE: 1907 -4569.89 -97.8813 -85.0735 -97.8813 -4621.92 32.8139 -85.0735 32.8139 -4231.83 GPRESSURE: 1907 -4557.05 -98.9524 -89.0064 -101.284 -4613.5 31.2014 -87.5323 34.4607 -4225.38 ENERGY: 1907 2556.0671 3606.1168 5584.1094 9.9996 -89997.7496 2014.0749 0.0000 0.0000 0.0000 -76227.3818 0.0000 -76227.3818 -76227.3818 0.0000 -4474.5482 -4465.3117 329585.6008 -4474.5482 -4465.3117 LINE MINIMIZER BRACKET: DX 5.59115e-05 0.00111823 DU -0.0180263 4.33191 DUDX -371.068 14.9926 7735.69 PRESSURE: 1908 -4569.63 -97.8556 -84.9297 -97.8556 -4621.47 33.0109 -84.9297 33.0109 -4230.77 GPRESSURE: 1908 -4557.43 -98.9201 -88.9132 -101.331 -4613.47 31.3924 -87.5193 34.7377 -4224.83 ENERGY: 1908 2556.0120 3606.0813 5584.1062 10.0066 -89997.7815 2014.1775 0.0000 0.0000 0.0000 -76227.3979 0.0000 -76227.3979 -76227.3979 0.0000 -4473.9587 -4465.2462 329585.6008 -4473.9587 -4465.2462 LINE MINIMIZER BRACKET: DX 5.59115e-06 0.00111823 DU -0.00191617 4.33191 DUDX -23.616 14.9926 7735.69 PRESSURE: 1909 -4569.62 -97.8526 -84.9172 -97.8526 -4621.42 33.0327 -84.9172 33.0327 -4230.67 GPRESSURE: 1909 -4557.48 -98.9161 -88.9055 -101.335 -4613.47 31.4135 -87.5201 34.7674 -4224.78 ENERGY: 1909 2556.0071 3606.0779 5584.1059 10.0073 -89997.7859 2014.1878 0.0000 0.0000 0.0000 -76227.3998 0.0000 -76227.3998 -76227.3998 0.0000 -4473.9016 -4465.2413 329585.6008 -4473.9016 -4465.2413 LINE MINIMIZER BRACKET: DX 5.59115e-07 0.00111823 DU -5.95776e-06 4.33191 DUDX 11.1319 14.9926 7735.69 PRESSURE: 1910 -4569.61 -97.8522 -84.9156 -97.8522 -4621.42 33.0348 -84.9156 33.0348 -4230.65 GPRESSURE: 1910 -4557.48 -98.9155 -88.9045 -101.335 -4613.47 31.4156 -87.52 34.7704 -4224.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2556.0066 3606.0776 5584.1059 10.0074 -89997.7862 2014.1889 0.0000 0.0000 0.0000 -76227.3998 0.0000 -76227.3998 -76227.3998 0.0000 -4473.8950 -4465.2405 329585.6008 -4473.8950 -4465.2405 LINE MINIMIZER REDUCING GRADIENT FROM 6910.83 TO 6.91083 PRESSURE: 1911 -4559.81 -98.0843 -83.062 -98.0843 -4610.66 30.6912 -83.062 30.6912 -4213.78 GPRESSURE: 1911 -4558.44 -98.3289 -86.9586 -101.061 -4612.78 29.4907 -85.4926 33.7929 -4221.49 ENERGY: 1911 2552.4915 3604.8691 5584.0011 10.0088 -89996.5170 2014.6138 0.0000 0.0000 0.0000 -76230.5327 0.0000 -76230.5327 -76230.5327 0.0000 -4461.4162 -4464.2378 329585.6008 -4461.4162 -4464.2378 PRESSURE: 1912 -4550.72 -98.3317 -81.1036 -98.3317 -4600.6 28.3379 -81.1036 28.3379 -4197.51 GPRESSURE: 1912 -4559.51 -97.7574 -84.8912 -100.794 -4612.2 27.5412 -83.3473 32.7909 -4218.23 ENERGY: 1912 2549.9731 3604.0374 5583.9173 10.0361 -89995.2829 2015.1452 0.0000 0.0000 0.0000 -76232.1738 0.0000 -76232.1738 -76232.1738 0.0000 -4449.6122 -4463.3137 329585.6008 -4449.6122 -4463.3137 PRESSURE: 1913 -4534.39 -98.8006 -77.3172 -98.8006 -4582.25 23.6759 -77.3172 23.6759 -4167.01 GPRESSURE: 1913 -4561.66 -96.572 -80.8257 -100.213 -4611.04 23.6524 -79.1456 30.7875 -4211.96 ENERGY: 1913 2547.9253 3603.5057 5583.8125 10.1683 -89992.7984 2016.5274 0.0000 0.0000 0.0000 -76230.8592 0.0000 -76230.8592 -76230.8592 0.0000 -4427.8849 -4461.5507 329585.6008 -4427.8849 -4461.5507 LINE MINIMIZER BRACKET: DX 0.00056224 0.00112448 DU -1.64111 1.31464 DUDX -4216.76 -1523.13 3864.71 PRESSURE: 1914 -4545.85 -98.4417 -80.0117 -98.4417 -4595.18 27.0381 -80.0117 27.0381 -4188.61 GPRESSURE: 1914 -4560.12 -97.3978 -83.7298 -100.609 -4611.87 26.4648 -82.1424 32.248 -4216.42 ENERGY: 1914 2548.9896 3603.7339 5583.8791 10.0630 -89994.5823 2015.4931 0.0000 0.0000 0.0000 -76232.4236 0.0000 -76232.4236 -76232.4236 0.0000 -4443.2118 -4462.8036 329585.6008 -4443.2118 -4462.8036 LINE MINIMIZER BRACKET: DX 0.000318086 0.000806393 DU -0.24983 1.56447 DUDX -1523.13 0.832854 3864.71 LINE MINIMIZER REDUCING GRADIENT FROM 7574.74 TO 7.57474 PRESSURE: 1915 -4554.46 -99.0394 -82.2673 -99.0394 -4598.64 30.2206 -82.2673 30.2206 -4199.38 GPRESSURE: 1915 -4560.17 -96.075 -85.8361 -99.8477 -4607.82 28.9347 -84.467 34.2356 -4217.27 ENERGY: 1915 2551.2808 3604.0611 5583.7610 10.0510 -90001.5906 2016.9381 0.0000 0.0000 0.0000 -76235.4987 0.0000 -76235.4987 -76235.4987 0.0000 -4450.8271 -4461.7542 329585.6008 -4450.8271 -4461.7542 PRESSURE: 1916 -4563.78 -99.6212 -84.448 -99.6212 -4602.8 33.4579 -84.448 33.4579 -4210.8 GPRESSURE: 1916 -4560.28 -94.7318 -87.8565 -99.0688 -4603.88 31.4549 -86.7095 36.2655 -4218.15 ENERGY: 1916 2554.6934 3604.7953 5583.6683 10.0650 -90008.6038 2018.4941 0.0000 0.0000 0.0000 -76236.8876 0.0000 -76236.8876 -76236.8876 0.0000 -4459.1266 -4460.7687 329585.6008 -4459.1266 -4460.7687 PRESSURE: 1917 -4584.42 -101.077 -88.7126 -101.077 -4613.15 39.9798 -88.7126 39.9798 -4235.56 GPRESSURE: 1917 -4560.58 -92.3381 -91.7444 -97.7951 -4596.21 36.5435 -91.0504 40.3512 -4219.98 ENERGY: 1917 2564.8803 3607.4859 5583.5599 10.1706 -90022.5864 2021.9394 0.0000 0.0000 0.0000 -76234.5504 0.0000 -76234.5504 -76234.5504 0.0000 -4477.7097 -4458.9234 329585.6008 -4477.7097 -4458.9234 LINE MINIMIZER BRACKET: DX 0.000516338 0.00103268 DU -1.38899 2.33723 DUDX -4316.1 -1058.51 5455.73 PRESSURE: 1918 -4566.87 -99.8617 -85.1372 -99.8617 -4604.31 34.4875 -85.1372 34.4875 -4214.59 GPRESSURE: 1918 -4560.3 -94.3597 -88.4926 -98.8757 -4602.67 32.2559 -87.413 36.9087 -4218.46 ENERGY: 1918 2556.0164 3605.1149 5583.6441 10.0749 -90010.8459 2019.0133 0.0000 0.0000 0.0000 -76236.9824 0.0000 -76236.9824 -76236.9824 0.0000 -4461.9224 -4460.4752 329585.6008 -4461.9224 -4460.4752 LINE MINIMIZER BRACKET: DX 0.000164535 0.000868142 DU -0.0947236 2.43195 DUDX -1058.51 -20.6554 5455.73 PRESSURE: 1919 -4568.56 -99.9827 -85.4954 -99.9827 -4605.15 35.0332 -85.4954 35.0332 -4216.58 GPRESSURE: 1919 -4560.34 -94.1575 -88.8213 -98.7676 -4602.06 32.6809 -87.7792 37.2504 -4218.58 ENERGY: 1919 2556.7602 3605.3001 5583.6324 10.0812 -90012.0321 2019.2917 0.0000 0.0000 0.0000 -76236.9663 0.0000 -76236.9663 -76236.9663 0.0000 -4463.4291 -4460.3269 329585.6008 -4463.4291 -4460.3269 LINE MINIMIZER BRACKET: DX 0.000164535 8.68142e-05 DU -0.0947236 0.016049 DUDX -1058.51 -20.6554 526.918 PRESSURE: 1920 -4567.04 -99.875 -85.1735 -99.875 -4604.39 34.5436 -85.1735 34.5436 -4214.79 GPRESSURE: 1920 -4560.3 -94.3406 -88.5263 -98.8657 -4602.61 32.3002 -87.4501 36.944 -4218.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2556.0893 3605.1329 5583.6429 10.0755 -90010.9644 2019.0410 0.0000 0.0000 0.0000 -76236.9828 0.0000 -76236.9828 -76236.9828 0.0000 -4462.0722 -4460.4604 329585.6008 -4462.0722 -4460.4604 LINE MINIMIZER BRACKET: DX 8.68142e-06 7.81328e-05 DU -0.000463549 0.0165125 DUDX -20.6554 34.1139 526.918 PRESSURE: 1921 -4567.01 -99.8708 -85.1679 -99.8708 -4604.38 34.5359 -85.1679 34.5359 -4214.75 GPRESSURE: 1921 -4560.31 -94.3426 -88.5215 -98.8661 -4602.62 32.2949 -87.4444 36.9407 -4218.47 ENERGY: 1921 2556.0751 3605.1294 5583.6431 10.0754 -90010.9450 2019.0356 0.0000 0.0000 0.0000 -76236.9864 0.0000 -76236.9864 -76236.9864 0.0000 -4462.0472 -4460.4675 329585.6008 -4462.0472 -4460.4675 LINE MINIMIZER BRACKET: DX 6.98928e-06 1.69214e-06 DU -0.00403356 0.00357001 DUDX -20.6554 23.4601 34.1139 PRESSURE: 1922 -4567 -99.87 -85.1648 -99.87 -4604.37 34.5316 -85.1648 34.5316 -4214.74 GPRESSURE: 1922 -4560.31 -94.3443 -88.5187 -98.8671 -4602.63 32.2916 -87.4413 36.938 -4218.47 ENERGY: 1922 2556.0692 3605.1279 5583.6432 10.0753 -90010.9354 2019.0333 0.0000 0.0000 0.0000 -76236.9863 0.0000 -76236.9863 -76236.9863 0.0000 -4462.0351 -4460.4687 329585.6008 -4462.0351 -4460.4687 LINE MINIMIZER BRACKET: DX 6.98928e-07 1.69214e-06 DU -6.83453e-05 0.00357001 DUDX 19.0517 23.4601 34.1139 PRESSURE: 1923 -4567.01 -99.8708 -85.1679 -99.8708 -4604.38 34.5359 -85.1679 34.5359 -4214.75 GPRESSURE: 1923 -4560.31 -94.3426 -88.5215 -98.8661 -4602.62 32.2949 -87.4444 36.9407 -4218.47 ENERGY: 1923 2556.0751 3605.1294 5583.6431 10.0754 -90010.9450 2019.0356 0.0000 0.0000 0.0000 -76236.9864 0.0000 -76236.9864 -76236.9864 0.0000 -4462.0472 -4460.4675 329585.6008 -4462.0472 -4460.4675 LINE MINIMIZER REDUCING GRADIENT FROM 8227.16 TO 8.22716 PRESSURE: 1924 -4572.55 -99.782 -82.0942 -99.782 -4621.34 34.0637 -82.0942 34.0637 -4221.44 GPRESSURE: 1924 -4558.07 -93.6694 -84.7126 -98.051 -4611.05 31.7516 -84.5092 35.6895 -4213.22 ENERGY: 1924 2558.5537 3605.6819 5583.5382 10.0024 -90018.1266 2020.5072 0.0000 0.0000 0.0000 -76239.8433 0.0000 -76239.8433 -76239.8433 0.0000 -4471.7785 -4460.7778 329585.6008 -4471.7785 -4460.7778 PRESSURE: 1925 -4578.96 -99.7717 -79.0887 -99.7717 -4639.26 33.6595 -79.0887 33.6595 -4228.99 GPRESSURE: 1925 -4556.02 -93.0683 -80.9467 -97.3079 -4619.76 31.2617 -81.626 34.485 -4208.17 ENERGY: 1925 2562.5182 3606.6946 5583.4544 9.9483 -90025.4107 2022.0859 0.0000 0.0000 0.0000 -76240.7093 0.0000 -76240.7093 -76240.7093 0.0000 -4482.4049 -4461.3197 329585.6008 -4482.4049 -4461.3197 PRESSURE: 1926 -4594.23 -99.831 -73.1547 -99.831 -4677.54 32.8605 -73.1547 32.8605 -4246.45 GPRESSURE: 1926 -4552.31 -91.9272 -73.4247 -95.8613 -4637.65 30.2447 -75.8808 32.0234 -4198.5 ENERGY: 1926 2574.9089 3610.0995 5583.3496 9.8965 -90040.0566 2025.5657 0.0000 0.0000 0.0000 -76236.2363 0.0000 -76236.2363 -76236.2363 0.0000 -4506.0736 -4462.8229 329585.6008 -4506.0736 -4462.8229 LINE MINIMIZER BRACKET: DX 0.000483705 0.00096741 DU -0.866087 4.47301 DUDX -3919.3 389.913 9014.49 PRESSURE: 1927 -4578.27 -99.7687 -79.389 -99.7687 -4637.45 33.6944 -79.389 33.6944 -4228.22 GPRESSURE: 1927 -4556.2 -93.1254 -81.3237 -97.3787 -4618.9 31.3067 -81.9146 34.6002 -4208.69 ENERGY: 1927 2562.0548 3606.5726 5583.4618 9.9529 -90024.6853 2021.9232 0.0000 0.0000 0.0000 -76240.7200 0.0000 -76240.7200 -76240.7200 0.0000 -4481.3109 -4461.2638 329585.6008 -4481.3109 -4461.2638 LINE MINIMIZER BRACKET: DX 0.000435334 4.83705e-05 DU -0.876759 0.010672 DUDX -3919.3 -41.09 389.913 PRESSURE: 1928 -4578.33 -99.765 -79.3619 -99.765 -4637.62 33.6894 -79.3619 33.6894 -4228.29 GPRESSURE: 1928 -4556.18 -93.1159 -81.2889 -97.3677 -4618.98 31.3006 -81.8883 34.5869 -4208.63 ENERGY: 1928 2562.1005 3606.5846 5583.4610 9.9524 -90024.7521 2021.9394 0.0000 0.0000 0.0000 -76240.7141 0.0000 -76240.7141 -76240.7141 0.0000 -4481.4132 -4461.2628 329585.6008 -4481.4132 -4461.2628 LINE MINIMIZER BRACKET: DX 0.000435334 4.83705e-06 DU -0.876759 0.00593281 DUDX -3919.3 -41.09 2.02288 LINE MINIMIZER REDUCING GRADIENT FROM 7510.42 TO 7.51042 PRESSURE: 1929 -4566.38 -98.5699 -78.8198 -98.5699 -4625.14 31.7335 -78.8198 31.7335 -4222.49 GPRESSURE: 1929 -4553.13 -93.3189 -79.6338 -96.2903 -4613.34 30.0645 -81.2246 32.6357 -4207.71 ENERGY: 1929 2559.4100 3605.8124 5583.3450 9.8543 -90025.1484 2023.1585 0.0000 0.0000 0.0000 -76243.5683 0.0000 -76243.5683 -76243.5683 0.0000 -4471.3355 -4458.0624 329585.6008 -4471.3355 -4458.0624 PRESSURE: 1930 -4555.21 -97.3939 -78.2758 -97.3939 -4613.45 29.737 -78.2758 29.737 -4217.54 GPRESSURE: 1930 -4550.26 -93.5412 -77.9536 -95.227 -4607.91 28.7872 -80.5407 30.631 -4207.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2557.8644 3605.4831 5583.2505 9.7795 -90025.6443 2024.4711 0.0000 0.0000 0.0000 -76244.7958 0.0000 -76244.7958 -76244.7958 0.0000 -4462.0662 -4455.0598 329585.6008 -4462.0662 -4455.0598 PRESSURE: 1931 -4534.79 -95.0986 -77.1918 -95.0986 -4592.08 25.9282 -77.1918 25.9282 -4209.42 GPRESSURE: 1931 -4544.57 -94.0125 -74.5212 -93.1425 -4597.28 26.4041 -79.1181 26.7889 -4205.56 ENERGY: 1931 2558.2125 3606.1519 5583.1254 9.6995 -90026.4901 2027.3785 0.0000 0.0000 0.0000 -76241.9222 0.0000 -76241.9222 -76241.9222 0.0000 -4445.4297 -4449.1331 329585.6008 -4445.4297 -4449.1331 LINE MINIMIZER BRACKET: DX 0.000494456 0.000988912 DU -1.22756 2.87359 DUDX -4036.16 -559.768 6400.51 PRESSURE: 1932 -4553.02 -97.147 -78.1511 -97.147 -4611.12 29.3305 -78.1511 29.3305 -4216.6 GPRESSURE: 1932 -4549.65 -93.5717 -77.5975 -95.0018 -4606.76 28.5235 -80.3869 30.2214 -4206.86 ENERGY: 1932 2557.6928 3605.4704 5583.2342 9.7673 -90025.7026 2024.7448 0.0000 0.0000 0.0000 -76244.7932 0.0000 -76244.7932 -76244.7932 0.0000 -4460.2474 -4454.4210 329585.6008 -4460.2474 -4454.4210 LINE MINIMIZER BRACKET: DX 0.000494456 9.88912e-05 DU -1.22756 0.0025936 DUDX -4036.16 -559.768 135.779 PRESSURE: 1933 -4554.14 -97.2697 -78.2021 -97.2697 -4612.31 29.5445 -78.2021 29.5445 -4217.09 GPRESSURE: 1933 -4549.94 -93.5506 -77.7694 -95.113 -4607.34 28.6633 -80.4523 30.4371 -4206.95 ENERGY: 1933 2557.7767 3605.4748 5583.2426 9.7735 -90025.6614 2024.6014 0.0000 0.0000 0.0000 -76244.7924 0.0000 -76244.7924 -76244.7924 0.0000 -4461.1814 -4454.7420 329585.6008 -4461.1814 -4454.7420 LINE MINIMIZER BRACKET: DX 0.000494456 4.72326e-05 DU -1.22756 0.00341212 DUDX -4036.16 -559.768 -227.589 PRESSURE: 1934 -4555.21 -97.3939 -78.2758 -97.3939 -4613.45 29.737 -78.2758 29.737 -4217.54 GPRESSURE: 1934 -4550.26 -93.5412 -77.9536 -95.227 -4607.91 28.7872 -80.5407 30.631 -4207.02 ENERGY: 1934 2557.8644 3605.4831 5583.2505 9.7795 -90025.6443 2024.4711 0.0000 0.0000 0.0000 -76244.7958 0.0000 -76244.7958 -76244.7958 0.0000 -4462.0662 -4455.0598 329585.6008 -4462.0662 -4455.0598 LINE MINIMIZER REDUCING GRADIENT FROM 5880.18 TO 5.88018 PRESSURE: 1935 -4545.42 -97.5848 -80.487 -97.5848 -4604.59 31.419 -80.487 31.419 -4209.88 GPRESSURE: 1935 -4551.29 -95.492 -80.8806 -95.9692 -4609.59 31.1335 -83.1389 31.9341 -4210.68 ENERGY: 1935 2553.8169 3604.3320 5583.1640 9.7546 -90024.1944 2025.7010 0.0000 0.0000 0.0000 -76247.4260 0.0000 -76247.4260 -76247.4260 0.0000 -4453.2994 -4457.1874 329585.6008 -4453.2994 -4457.1874 PRESSURE: 1936 -4536.11 -97.7762 -82.7333 -97.7762 -4596.23 33.0948 -82.7333 33.0948 -4202.65 GPRESSURE: 1936 -4552.36 -97.4499 -83.8247 -96.716 -4611.33 33.4722 -85.7577 33.2243 -4214.34 ENERGY: 1936 2550.6043 3603.5175 5583.0970 9.7524 -90022.7112 2026.9934 0.0000 0.0000 0.0000 -76248.7465 0.0000 -76248.7465 -76248.7465 0.0000 -4444.9981 -4459.3444 329585.6008 -4444.9981 -4459.3444 PRESSURE: 1937 -4519.1 -98.1233 -87.2339 -98.1233 -4581.04 36.4213 -87.2339 36.4213 -4189.9 GPRESSURE: 1937 -4554.8 -101.345 -89.6703 -98.1672 -4615.05 38.1136 -90.9599 35.7533 -4222.03 ENERGY: 1937 2546.6862 3602.8973 5583.0211 9.8167 -90019.8354 2029.7670 0.0000 0.0000 0.0000 -76247.6471 0.0000 -76247.6471 -76247.6471 0.0000 -4430.0140 -4463.9624 329585.6008 -4430.0140 -4463.9624 LINE MINIMIZER BRACKET: DX 0.000552577 0.00110515 DU -1.32054 1.09941 DUDX -3585.49 -1289.99 3304.87 PRESSURE: 1938 -4531.16 -97.8781 -84.0504 -97.8781 -4591.79 34.0195 -84.0504 34.0195 -4198.82 GPRESSURE: 1938 -4553.08 -98.5498 -85.5323 -97.129 -4612.41 34.7708 -87.2805 33.9261 -4216.46 ENERGY: 1938 2549.1595 3603.2062 5583.0678 9.7613 -90021.9224 2027.7508 0.0000 0.0000 0.0000 -76248.9769 0.0000 -76248.9769 -76248.9769 0.0000 -4440.5911 -4460.6496 329585.6008 -4440.5911 -4460.6496 LINE MINIMIZER BRACKET: DX 0.000311985 0.000793169 DU -0.230392 1.3298 DUDX -1289.99 6.37585 3304.87 PRESSURE: 1939 -4531.63 -97.8704 -83.9216 -97.8704 -4592.22 33.93 -83.9216 33.93 -4199.19 GPRESSURE: 1939 -4552.99 -98.4415 -85.3646 -97.0907 -4612.29 34.6444 -87.1321 33.8596 -4216.24 ENERGY: 1939 2549.2919 3603.2325 5583.0704 9.7601 -90021.9910 2027.6742 0.0000 0.0000 0.0000 -76248.9619 0.0000 -76248.9619 -76248.9619 0.0000 -4441.0125 -4460.5065 329585.6008 -4441.0125 -4460.5065 LINE MINIMIZER BRACKET: DX 3.11985e-05 0.000793169 DU -0.0150251 1.3298 DUDX -123.307 6.37585 3304.87 PRESSURE: 1940 -4531.22 -97.8742 -84.0399 -97.8742 -4591.84 34.0134 -84.0399 34.0134 -4198.86 GPRESSURE: 1940 -4553.08 -98.5361 -85.5181 -97.1222 -4612.4 34.761 -87.2682 33.9222 -4216.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2549.1726 3603.2088 5583.0680 9.7611 -90021.9329 2027.7432 0.0000 0.0000 0.0000 -76248.9792 0.0000 -76248.9792 -76248.9792 0.0000 -4440.6373 -4460.6392 329585.6008 -4440.6373 -4460.6392 LINE MINIMIZER BRACKET: DX 2.80786e-05 3.11985e-06 DU -0.0173151 0.00228997 DUDX -123.307 -6.58584 6.37585 PRESSURE: 1941 -4531.21 -97.8744 -84.0412 -97.8744 -4591.83 34.0145 -84.0412 34.0145 -4198.86 GPRESSURE: 1941 -4553.08 -98.5372 -85.5197 -97.1226 -4612.4 34.7625 -87.2697 33.9231 -4216.44 ENERGY: 1941 2549.1713 3603.2085 5583.0680 9.7612 -90021.9319 2027.7439 0.0000 0.0000 0.0000 -76248.9790 0.0000 -76248.9790 -76248.9790 0.0000 -4440.6329 -4460.6404 329585.6008 -4440.6329 -4460.6404 LINE MINIMIZER BRACKET: DX 2.80786e-05 3.11985e-07 DU -0.0173151 0.000161624 DUDX -123.307 -6.58584 -5.2888 PRESSURE: 1942 -4531.22 -97.8742 -84.0399 -97.8742 -4591.84 34.0134 -84.0399 34.0134 -4198.86 GPRESSURE: 1942 -4553.08 -98.5361 -85.5181 -97.1222 -4612.4 34.761 -87.2682 33.9222 -4216.44 ENERGY: 1942 2549.1726 3603.2088 5583.0680 9.7611 -90021.9329 2027.7432 0.0000 0.0000 0.0000 -76248.9792 0.0000 -76248.9792 -76248.9792 0.0000 -4440.6373 -4460.6392 329585.6008 -4440.6373 -4460.6392 LINE MINIMIZER REDUCING GRADIENT FROM 6716.79 TO 6.71679 PRESSURE: 1943 -4538.88 -96.1497 -82.4898 -96.1497 -4596.34 31.7981 -82.4898 31.7981 -4198.22 GPRESSURE: 1943 -4553.51 -98.3354 -83.3394 -96.3765 -4610.27 33.0369 -85.5185 31.5464 -4209.29 ENERGY: 1943 2550.8289 3603.5063 5583.0079 9.7691 -90027.6987 2029.0895 0.0000 0.0000 0.0000 -76251.4970 0.0000 -76251.4970 -76251.4970 0.0000 -4444.4803 -4457.6902 329585.6008 -4444.4803 -4457.6902 PRESSURE: 1944 -4547.22 -94.5434 -80.944 -94.5434 -4601.46 29.6441 -80.944 29.6441 -4198.15 GPRESSURE: 1944 -4554.14 -98.267 -81.135 -95.7618 -4608.26 31.3856 -83.7521 29.2371 -4202.24 ENERGY: 1944 2553.3661 3604.1546 5582.9627 9.7871 -90033.5247 2030.5036 0.0000 0.0000 0.0000 -76252.7507 0.0000 -76252.7507 -76252.7507 0.0000 -4448.9458 -4454.8788 329585.6008 -4448.9458 -4454.8788 PRESSURE: 1945 -4565.6 -91.2098 -77.9459 -91.2098 -4613.31 25.2322 -77.9459 25.2322 -4199.85 GPRESSURE: 1945 -4555.59 -98.0396 -76.7351 -94.4476 -4604.42 28.0166 -80.2376 24.5232 -4188.52 ENERGY: 1945 2561.0847 3606.5021 5582.9167 9.8532 -90045.2244 2033.5368 0.0000 0.0000 0.0000 -76251.3308 0.0000 -76251.3308 -76251.3308 0.0000 -4459.5872 -4449.5101 329585.6008 -4459.5872 -4449.5101 LINE MINIMIZER BRACKET: DX 0.000475405 0.00095081 DU -1.2537 1.41992 DUDX -3950.81 -1184.3 4351.63 PRESSURE: 1946 -4551.06 -93.8193 -80.2716 -93.8193 -4603.91 28.651 -80.2716 28.651 -4198.34 GPRESSURE: 1946 -4554.4 -98.2283 -80.1628 -95.4784 -4607.41 30.6173 -82.973 28.1758 -4199.18 ENERGY: 1946 2554.7693 3604.5531 5582.9474 9.7983 -90036.1079 2031.1507 0.0000 0.0000 0.0000 -76252.8890 0.0000 -76252.8890 -76252.8890 0.0000 -4451.1043 -4453.6618 329585.6008 -4451.1043 -4453.6618 LINE MINIMIZER BRACKET: DX 0.000210265 0.000740544 DU -0.138347 1.55827 DUDX -1184.3 39.3058 4351.63 PRESSURE: 1947 -4550.65 -93.8909 -80.3345 -93.8909 -4603.65 28.7476 -80.3345 28.7476 -4198.32 GPRESSURE: 1947 -4554.35 -98.2315 -80.2557 -95.5053 -4607.48 30.6914 -83.0467 28.2795 -4199.49 ENERGY: 1947 2554.6213 3604.5102 5582.9488 9.7971 -90035.8434 2031.0854 0.0000 0.0000 0.0000 -76252.8808 0.0000 -76252.8808 -76252.8808 0.0000 -4450.8764 -4453.7753 329585.6008 -4450.8764 -4453.7753 LINE MINIMIZER BRACKET: DX 2.10265e-05 0.000740544 DU -0.00826608 1.55827 DUDX -83.1115 39.3058 4351.63 PRESSURE: 1948 -4551.02 -93.8284 -80.2789 -93.8284 -4603.89 28.6589 -80.2789 28.6589 -4198.35 GPRESSURE: 1948 -4554.39 -98.2306 -80.1731 -95.483 -4607.42 30.6229 -82.9812 28.1843 -4199.22 ENERGY: 1948 2554.7544 3604.5488 5582.9475 9.7981 -90036.0843 2031.1442 0.0000 0.0000 0.0000 -76252.8912 0.0000 -76252.8912 -76252.8912 0.0000 -4451.0849 -4453.6765 329585.6008 -4451.0849 -4453.6765 LINE MINIMIZER BRACKET: DX 1.89239e-05 2.10265e-06 DU -0.0104411 0.00217506 DUDX -83.1115 27.0669 39.3058 PRESSURE: 1949 -4550.98 -93.8334 -80.2856 -93.8334 -4603.87 28.6677 -80.2856 28.6677 -4198.34 GPRESSURE: 1949 -4554.39 -98.2293 -80.1826 -95.4839 -4607.42 30.6298 -82.9889 28.1937 -4199.25 ENERGY: 1949 2554.7411 3604.5449 5582.9477 9.7980 -90036.0608 2031.1383 0.0000 0.0000 0.0000 -76252.8908 0.0000 -76252.8908 -76252.8908 0.0000 -4451.0646 -4453.6872 329585.6008 -4451.0646 -4453.6872 LINE MINIMIZER BRACKET: DX 1.89239e-06 2.10265e-06 DU -0.000391061 0.00217506 DUDX 16.0452 27.0669 39.3058 PRESSURE: 1950 -4551.02 -93.8284 -80.2789 -93.8284 -4603.89 28.6589 -80.2789 28.6589 -4198.35 GPRESSURE: 1950 -4554.39 -98.2306 -80.1731 -95.483 -4607.42 30.6229 -82.9812 28.1843 -4199.22 TIMING: 1950 CPU: 762.055, 0.382836/step Wall: 762.055, 0.382836/step, 0.218004 hours remaining, 2553.117188 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 2554.7544 3604.5488 5582.9475 9.7981 -90036.0843 2031.1442 0.0000 0.0000 0.0000 -76252.8912 0.0000 -76252.8912 -76252.8912 0.0000 -4451.0849 -4453.6765 329585.6008 -4451.0849 -4453.6765 LINE MINIMIZER REDUCING GRADIENT FROM 7559.26 TO 7.55926 PRESSURE: 1951 -4559.78 -92.6183 -82.1279 -92.6183 -4617.63 29.9132 -82.1279 29.9132 -4212.41 GPRESSURE: 1951 -4551.29 -97.2688 -80.5791 -94.2286 -4609.72 32.1989 -84.1136 29.0535 -4201.54 ENERGY: 1951 2557.8870 3605.5473 5582.8765 9.8172 -90044.3375 2032.5869 0.0000 0.0000 0.0000 -76255.6226 0.0000 -76255.6226 -76255.6226 0.0000 -4463.2735 -4454.1845 329585.6008 -4463.2735 -4454.1845 PRESSURE: 1952 -4569.07 -91.3763 -83.9845 -91.3763 -4631.99 31.1384 -83.9845 31.1384 -4227 GPRESSURE: 1952 -4548.15 -96.2791 -80.9622 -92.9495 -4612.12 33.7619 -85.2194 29.9081 -4203.85 ENERGY: 1952 2561.9343 3606.8897 5582.8222 9.8535 -90052.5494 2034.1036 0.0000 0.0000 0.0000 -76256.9461 0.0000 -76256.9461 -76256.9461 0.0000 -4476.0205 -4454.7071 329585.6008 -4476.0205 -4454.7071 PRESSURE: 1953 -4589.61 -88.8827 -87.7159 -88.8827 -4662.36 33.4475 -87.7159 33.4475 -4257.99 GPRESSURE: 1953 -4542.11 -94.3073 -81.6281 -90.3926 -4616.94 36.7795 -87.3488 31.5023 -4208.69 ENERGY: 1953 2572.7743 3610.6062 5582.7639 9.9777 -90068.9612 2037.3622 0.0000 0.0000 0.0000 -76255.4769 0.0000 -76255.4769 -76255.4769 0.0000 -4503.3194 -4455.9133 329585.6008 -4503.3194 -4455.9133 LINE MINIMIZER BRACKET: DX 0.000441943 0.000883887 DU -1.32346 1.46919 DUDX -4492.79 -1424.54 4720.36 PRESSURE: 1954 -4573.49 -90.7923 -84.8354 -90.7923 -4638.78 31.6951 -84.8354 31.6951 -4233.93 GPRESSURE: 1954 -4546.63 -95.816 -81.1207 -92.3508 -4613.2 34.4777 -85.7137 30.2941 -4204.94 ENERGY: 1954 2564.1107 3607.6252 5582.8028 9.8760 -90056.3049 2034.8288 0.0000 0.0000 0.0000 -76257.0614 0.0000 -76257.0614 -76257.0614 0.0000 -4482.0677 -4454.9260 329585.6008 -4482.0677 -4454.9260 LINE MINIMIZER BRACKET: DX 0.000203959 0.000679928 DU -0.115316 1.58451 DUDX -1424.54 -7.58405 4720.36 PRESSURE: 1955 -4575.05 -90.619 -85.1298 -90.619 -4641.08 31.885 -85.1298 31.885 -4236.29 GPRESSURE: 1955 -4546.19 -95.6832 -81.1823 -92.1723 -4613.58 34.7207 -85.8878 30.4285 -4205.33 ENERGY: 1955 2564.8795 3607.8867 5582.7971 9.8844 -90057.5833 2035.0741 0.0000 0.0000 0.0000 -76257.0615 0.0000 -76257.0615 -76257.0615 0.0000 -4484.1433 -4455.0335 329585.6008 -4484.1433 -4455.0335 LINE MINIMIZER BRACKET: DX 6.79928e-05 0.000611935 DU -9.89344e-05 1.58461 DUDX -7.58405 464.857 4720.36 LINE MINIMIZER REDUCING GRADIENT FROM 7824.9 TO 7.8249 PRESSURE: 1956 -4564.7 -91.0479 -84.5799 -91.0479 -4638.01 31.7521 -84.5799 31.7521 -4225.36 GPRESSURE: 1956 -4541.11 -95.0523 -81.4229 -91.6395 -4615.45 35.6822 -85.0038 30.886 -4202.19 ENERGY: 1956 2562.9505 3607.2651 5582.6798 9.8984 -90058.7981 2036.3116 0.0000 0.0000 0.0000 -76259.6926 0.0000 -76259.6926 -76259.6926 0.0000 -4476.0231 -4452.9143 329585.6008 -4476.0231 -4452.9143 PRESSURE: 1957 -4554.99 -91.397 -84.0395 -91.397 -4635.53 31.6099 -84.0395 31.6099 -4215.12 GPRESSURE: 1957 -4536.09 -94.3568 -81.6308 -91.0496 -4617.32 36.6433 -84.0904 31.3322 -4199.14 ENERGY: 1957 2561.8854 3606.9396 5582.5822 9.9388 -90060.0199 2037.6200 0.0000 0.0000 0.0000 -76261.0538 0.0000 -76261.0538 -76261.0538 0.0000 -4468.5467 -4450.8507 329585.6008 -4468.5467 -4450.8507 PRESSURE: 1958 -4537.49 -92.1574 -82.9565 -92.1574 -4632.55 31.3339 -82.9565 31.3339 -4196.63 GPRESSURE: 1958 -4526.2 -93.083 -81.9367 -89.9779 -4621.28 38.5979 -82.1532 32.2426 -4193.28 ENERGY: 1958 2562.3450 3607.1780 5582.4467 10.0991 -90062.5150 2040.4537 0.0000 0.0000 0.0000 -76259.9925 0.0000 -76259.9925 -76259.9925 0.0000 -4455.5573 -4446.9185 329585.6008 -4455.5573 -4446.9185 LINE MINIMIZER BRACKET: DX 0.00041664 0.000833281 DU -1.3612 1.06125 DUDX -4788.74 -1750.36 4333.64 PRESSURE: 1959 -4549.66 -91.6201 -83.6961 -91.6201 -4634.44 31.5545 -83.6961 31.5545 -4209.51 GPRESSURE: 1959 -4533.2 -93.9877 -81.7063 -90.7365 -4618.48 37.228 -83.5125 31.616 -4197.44 ENERGY: 1959 2561.6635 3606.8866 5582.5348 9.9743 -90060.7518 2038.4102 0.0000 0.0000 0.0000 -76261.2825 0.0000 -76261.2825 -76261.2825 0.0000 -4464.5381 -4449.7050 329585.6008 -4464.5381 -4449.7050 LINE MINIMIZER BRACKET: DX 0.000241166 0.000592115 DU -0.228671 1.28992 DUDX -1750.36 9.17262 4333.64 PRESSURE: 1960 -4550.18 -91.6074 -83.737 -91.6074 -4634.52 31.5675 -83.737 31.5675 -4210.05 GPRESSURE: 1960 -4533.49 -94.0335 -81.7054 -90.7769 -4618.34 37.1768 -83.5774 31.5963 -4197.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2561.6726 3606.8875 5582.5392 9.9703 -90060.6673 2038.3301 0.0000 0.0000 0.0000 -76261.2675 0.0000 -76261.2675 -76261.2675 0.0000 -4464.9161 -4449.8060 329585.6008 -4464.9161 -4449.8060 LINE MINIMIZER BRACKET: DX 2.41166e-05 0.000592115 DU -0.0149542 1.28992 DUDX -166.847 9.17262 4333.64 PRESSURE: 1961 -4549.71 -91.6211 -83.6984 -91.6211 -4634.45 31.5563 -83.6984 31.5563 -4209.57 GPRESSURE: 1961 -4533.23 -93.9945 -81.7048 -90.7426 -4618.47 37.2235 -83.5171 31.6146 -4197.45 ENERGY: 1961 2561.6642 3606.8867 5582.5352 9.9739 -90060.7428 2038.4022 0.0000 0.0000 0.0000 -76261.2806 0.0000 -76261.2806 -76261.2806 0.0000 -4464.5752 -4449.7144 329585.6008 -4464.5752 -4449.7144 LINE MINIMIZER BRACKET: DX 2.41166e-06 0.000592115 DU -0.00187194 1.28992 DUDX -8.42652 9.17262 4333.64 PRESSURE: 1962 -4549.66 -91.6216 -83.6975 -91.6216 -4634.44 31.5552 -83.6975 31.5552 -4209.52 GPRESSURE: 1962 -4533.2 -93.9898 -81.7073 -90.7387 -4618.47 37.2281 -83.5141 31.6162 -4197.44 ENERGY: 1962 2561.6635 3606.8866 5582.5348 9.9742 -90060.7491 2038.4094 0.0000 0.0000 0.0000 -76261.2805 0.0000 -76261.2805 -76261.2805 0.0000 -4464.5397 -4449.7039 329585.6008 -4464.5397 -4449.7039 LINE MINIMIZER BRACKET: DX 2.41166e-07 0.000592115 DU -0.00199161 1.28992 DUDX 7.40224 9.17262 4333.64 PRESSURE: 1963 -4549.66 -91.6201 -83.6961 -91.6201 -4634.44 31.5545 -83.6961 31.5545 -4209.51 GPRESSURE: 1963 -4533.2 -93.9877 -81.7063 -90.7365 -4618.48 37.228 -83.5125 31.616 -4197.44 ENERGY: 1963 2561.6635 3606.8866 5582.5348 9.9743 -90060.7518 2038.4102 0.0000 0.0000 0.0000 -76261.2825 0.0000 -76261.2825 -76261.2825 0.0000 -4464.5381 -4449.7050 329585.6008 -4464.5381 -4449.7050 LINE MINIMIZER REDUCING GRADIENT FROM 7058.22 TO 7.05822 PRESSURE: 1964 -4538.72 -90.6707 -84.047 -90.6707 -4617.54 29.9985 -84.047 29.9985 -4193.81 GPRESSURE: 1964 -4535.87 -92.2804 -82.5653 -88.957 -4614.68 35.4829 -83.8593 30.0253 -4193.46 ENERGY: 1964 2556.7799 3605.7717 5582.4708 9.9814 -90058.6749 2039.8654 0.0000 0.0000 0.0000 -76263.8058 0.0000 -76263.8058 -76263.8058 0.0000 -4450.0219 -4448.0019 329585.6008 -4450.0219 -4448.0019 PRESSURE: 1965 -4528.41 -89.7226 -84.3621 -89.7226 -4601.2 28.4689 -84.3621 28.4689 -4178.75 GPRESSURE: 1965 -4538.66 -90.5734 -83.3526 -87.179 -4610.95 33.7633 -84.1366 28.4583 -4189.66 ENERGY: 1965 2552.7163 3604.9454 5582.4205 9.9977 -90056.6571 2041.3777 0.0000 0.0000 0.0000 -76265.1994 0.0000 -76265.1994 -76265.1994 0.0000 -4436.1195 -4446.4257 329585.6008 -4436.1195 -4446.4257 PRESSURE: 1966 -4509.38 -87.9247 -84.9871 -87.9247 -4570.13 25.3441 -84.9871 25.3441 -4150.03 GPRESSURE: 1966 -4544.3 -87.2617 -84.8135 -83.7235 -4603.66 30.2793 -84.5891 25.2626 -4182.04 ENERGY: 1966 2547.0469 3604.1601 5582.3619 10.0580 -90052.5369 2044.5775 0.0000 0.0000 0.0000 -76264.3326 0.0000 -76264.3326 -76264.3326 0.0000 -4409.8459 -4443.3334 329585.6008 -4409.8459 -4443.3334 LINE MINIMIZER BRACKET: DX 0.000443499 0.000886998 DU -1.3936 0.866883 DUDX -4395.64 -1731.52 3601.4 PRESSURE: 1967 -4522 -89.1364 -84.5434 -89.1364 -4591.02 27.4458 -84.5434 27.4458 -4169.31 GPRESSURE: 1967 -4540.36 -89.5044 -83.8167 -86.0626 -4608.58 32.6252 -84.2769 27.4147 -4187.18 ENERGY: 1967 2550.5482 3604.5687 5582.3957 10.0130 -90055.3040 2042.3748 0.0000 0.0000 0.0000 -76265.4037 0.0000 -76265.4037 -76265.4037 0.0000 -4427.4437 -4445.3720 329585.6008 -4427.4437 -4445.3720 LINE MINIMIZER BRACKET: DX 0.000283489 0.000603509 DU -0.204294 1.07118 DUDX -1731.52 -27.857 3601.4 PRESSURE: 1968 -4520.75 -89.005 -84.5994 -89.005 -4588.92 27.2306 -84.5994 27.2306 -4167.37 GPRESSURE: 1968 -4540.81 -89.2715 -83.9297 -85.8178 -4608.12 32.3873 -84.3234 27.194 -4186.69 ENERGY: 1968 2550.1298 3604.5037 5582.3912 10.0167 -90055.0624 2042.5901 0.0000 0.0000 0.0000 -76265.4309 0.0000 -76265.4309 -76265.4309 0.0000 -4425.6798 -4445.2048 329585.6008 -4425.6798 -4445.2048 LINE MINIMIZER BRACKET: DX 6.03509e-05 0.000543158 DU -0.0271592 1.09834 DUDX -27.857 334.836 3601.4 PRESSURE: 1969 -4521.03 -89.0345 -84.596 -89.0345 -4589.37 27.2832 -84.596 27.2832 -4167.79 GPRESSURE: 1969 -4540.72 -89.3227 -83.9142 -85.8716 -4608.22 32.4442 -84.3224 27.2479 -4186.8 ENERGY: 1969 2550.2178 3604.5171 5582.3921 10.0159 -90055.1214 2042.5441 0.0000 0.0000 0.0000 -76265.4344 0.0000 -76265.4344 -76265.4344 0.0000 -4426.0639 -4445.2490 329585.6008 -4426.0639 -4445.2490 LINE MINIMIZER BRACKET: DX 4.74775e-05 1.28734e-05 DU -0.0306778 0.00351857 DUDX -27.857 257.455 334.836 PRESSURE: 1970 -4521.15 -89.0548 -84.5909 -89.0548 -4589.6 27.3066 -84.5909 27.3066 -4168.01 GPRESSURE: 1970 -4540.66 -89.3543 -83.9029 -85.9041 -4608.27 32.4696 -84.318 27.2719 -4186.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2550.2643 3604.5243 5582.3926 10.0155 -90055.1418 2042.5199 0.0000 0.0000 0.0000 -76265.4252 0.0000 -76265.4252 -76265.4252 0.0000 -4426.2534 -4445.2598 329585.6008 -4426.2534 -4445.2598 LINE MINIMIZER BRACKET: DX 6.76361e-06 1.28734e-05 DU -0.0092009 0.00351857 DUDX 216.842 257.455 334.836 PRESSURE: 1971 -4521.03 -89.0345 -84.596 -89.0345 -4589.37 27.2832 -84.596 27.2832 -4167.79 GPRESSURE: 1971 -4540.72 -89.3227 -83.9142 -85.8716 -4608.22 32.4442 -84.3224 27.2479 -4186.8 ENERGY: 1971 2550.2178 3604.5171 5582.3921 10.0159 -90055.1214 2042.5441 0.0000 0.0000 0.0000 -76265.4344 0.0000 -76265.4344 -76265.4344 0.0000 -4426.0639 -4445.2490 329585.6008 -4426.0639 -4445.2490 LINE MINIMIZER REDUCING GRADIENT FROM 7584.73 TO 7.58473 PRESSURE: 1972 -4517.65 -89.8964 -82.5439 -89.8964 -4592.58 28.2064 -82.5439 28.2064 -4174.81 GPRESSURE: 1972 -4535.55 -89.6474 -81.2217 -86.6931 -4608.16 33.1298 -82.0159 28.0732 -4188.51 ENERGY: 1972 2550.6465 3604.6540 5582.3575 9.9866 -90059.6835 2044.1391 0.0000 0.0000 0.0000 -76267.8998 0.0000 -76267.8998 -76267.8998 0.0000 -4428.3512 -4444.0722 329585.6008 -4428.3512 -4444.0722 PRESSURE: 1973 -4515 -90.7341 -80.566 -90.7341 -4596.49 29.1475 -80.566 29.1475 -4182.49 GPRESSURE: 1973 -4530.58 -89.9726 -78.5648 -87.5112 -4608.32 33.8438 -79.7432 28.9266 -4190.37 ENERGY: 1973 2551.8985 3605.0719 5582.3376 9.9812 -90064.3451 2045.7869 0.0000 0.0000 0.0000 -76269.2690 0.0000 -76269.2690 -76269.2690 0.0000 -4431.3263 -4443.0892 329585.6008 -4431.3263 -4443.0892 PRESSURE: 1974 -4511.35 -92.4659 -76.7215 -92.4659 -4605.8 31.058 -76.7215 31.058 -4199.33 GPRESSURE: 1974 -4520.78 -90.7428 -73.2557 -89.266 -4608.7 35.3461 -75.2035 30.6753 -4194.09 ENERGY: 1974 2556.8751 3606.7516 5582.3409 10.0413 -90073.5318 2049.2447 0.0000 0.0000 0.0000 -76268.2783 0.0000 -76268.2783 -76268.2783 0.0000 -4438.8272 -4441.1885 329585.6008 -4438.8272 -4441.1885 LINE MINIMIZER BRACKET: DX 0.000409493 0.000818986 DU -1.36914 0.990698 DUDX -4685.99 -1783.5 4032.3 PRESSURE: 1975 -4513.69 -91.2271 -79.4088 -91.2271 -4599.1 29.7023 -79.4088 29.7023 -4187.3 GPRESSURE: 1975 -4527.65 -90.1702 -76.9866 -88.001 -4608.47 34.2743 -78.3941 29.4277 -4191.48 ENERGY: 1975 2553.0362 3605.4546 5582.3326 9.9893 -90067.1186 2046.7943 0.0000 0.0000 0.0000 -76269.5116 0.0000 -76269.5116 -76269.5116 0.0000 -4433.3654 -4442.5358 329585.6008 -4433.3654 -4442.5358 LINE MINIMIZER BRACKET: DX 0.000243999 0.000574987 DU -0.242662 1.23336 DUDX -1783.5 -52.4315 4032.3 PRESSURE: 1976 -4513.4 -91.352 -79.1183 -91.352 -4599.71 29.8365 -79.1183 29.8365 -4188.46 GPRESSURE: 1976 -4526.96 -90.2281 -76.595 -88.1257 -4608.47 34.3786 -78.0565 29.5508 -4191.75 ENERGY: 1976 2553.3469 3605.5593 5582.3321 9.9924 -90067.7575 2047.0345 0.0000 0.0000 0.0000 -76269.4922 0.0000 -76269.4922 -76269.4922 0.0000 -4433.8583 -4442.3913 329585.6008 -4433.8583 -4442.3913 LINE MINIMIZER BRACKET: DX 0.000243999 5.74987e-05 DU -0.242662 0.0194258 DUDX -1783.5 -52.4315 355.65 PRESSURE: 1977 -4513.66 -91.2397 -79.3811 -91.2397 -4599.16 29.7154 -79.3811 29.7154 -4187.42 GPRESSURE: 1977 -4527.58 -90.1763 -76.9488 -88.0131 -4608.46 34.285 -78.3622 29.44 -4191.51 ENERGY: 1977 2553.0666 3605.4648 5582.3325 9.9896 -90067.1806 2046.8183 0.0000 0.0000 0.0000 -76269.5089 0.0000 -76269.5089 -76269.5089 0.0000 -4433.4120 -4442.5190 329585.6008 -4433.4120 -4442.5190 LINE MINIMIZER BRACKET: DX 0.000243999 5.74987e-06 DU -0.242662 0.00272136 DUDX -1783.5 -52.4315 -11.6611 PRESSURE: 1978 -4513.69 -91.2271 -79.4088 -91.2271 -4599.1 29.7023 -79.4088 29.7023 -4187.3 GPRESSURE: 1978 -4527.65 -90.1702 -76.9866 -88.001 -4608.47 34.2743 -78.3941 29.4277 -4191.48 ENERGY: 1978 2553.0362 3605.4546 5582.3326 9.9893 -90067.1186 2046.7943 0.0000 0.0000 0.0000 -76269.5116 0.0000 -76269.5116 -76269.5116 0.0000 -4433.3654 -4442.5358 329585.6008 -4433.3654 -4442.5358 LINE MINIMIZER REDUCING GRADIENT FROM 7918.52 TO 7.91852 PRESSURE: 1979 -4526.32 -91.635 -78.5093 -91.635 -4609.87 29.8767 -78.5093 29.8767 -4196.21 GPRESSURE: 1979 -4529.06 -90.1112 -76.3096 -88.8549 -4606.22 34.8377 -77.3962 29.7628 -4190.19 ENERGY: 1979 2557.3794 3605.9857 5582.2172 10.0032 -90076.0235 2048.4834 0.0000 0.0000 0.0000 -76271.9545 0.0000 -76271.9545 -76271.9545 0.0000 -4444.1343 -4441.8211 329585.6008 -4444.1343 -4441.8211 PRESSURE: 1980 -4539.69 -92.005 -77.6865 -92.005 -4621.34 29.9125 -77.6865 29.9125 -4205.7 GPRESSURE: 1980 -4530.69 -90.0352 -75.6657 -89.6948 -4604.16 35.2702 -76.4399 29.9604 -4189 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2562.6624 3606.8265 5582.1197 10.0469 -90084.9983 2050.2236 0.0000 0.0000 0.0000 -76273.1191 0.0000 -76273.1191 -76273.1191 0.0000 -4455.5769 -4441.2867 329585.6008 -4455.5769 -4441.2867 PRESSURE: 1981 -4568.32 -92.6945 -75.9525 -92.6945 -4646.03 30.1025 -75.9525 30.1025 -4226.39 GPRESSURE: 1981 -4534.28 -89.8934 -74.1733 -91.3697 -4600.35 36.2741 -74.3151 30.4715 -4186.94 ENERGY: 1981 2576.0528 3609.4372 5581.9784 10.2240 -90102.9589 2053.8608 0.0000 0.0000 0.0000 -76271.4058 0.0000 -76271.4058 -76271.4058 0.0000 -4480.2488 -4440.5240 329585.6008 -4480.2488 -4440.5240 LINE MINIMIZER BRACKET: DX 0.000403281 0.000806561 DU -1.16457 1.71332 DUDX -4601 -1278.22 5385.04 PRESSURE: 1982 -4544.89 -92.1186 -77.3445 -92.1186 -4625.78 29.9469 -77.3445 29.9469 -4209.43 GPRESSURE: 1982 -4531.34 -89.9851 -75.3796 -89.9886 -4603.41 35.4547 -76.0355 30.0528 -4188.6 ENERGY: 1982 2564.8902 3607.2224 5582.0877 10.0711 -90088.3738 2050.8907 0.0000 0.0000 0.0000 -76273.2117 0.0000 -76273.2117 -76273.2117 0.0000 -4460.0332 -4441.1158 329585.6008 -4460.0332 -4441.1158 LINE MINIMIZER BRACKET: DX 0.000151503 0.000655058 DU -0.0926082 1.80592 DUDX -1278.22 -28.6121 5385.04 PRESSURE: 1983 -4547.19 -92.1731 -77.2087 -92.1731 -4627.76 29.9385 -77.2087 29.9385 -4211.05 GPRESSURE: 1983 -4531.65 -89.9688 -75.2661 -90.1218 -4603.11 35.5124 -75.8707 30.0708 -4188.42 ENERGY: 1983 2565.8946 3607.4071 5582.0746 10.0828 -90089.8448 2051.1815 0.0000 0.0000 0.0000 -76273.2042 0.0000 -76273.2042 -76273.2042 0.0000 -4461.9992 -4441.0593 329585.6008 -4461.9992 -4441.0593 LINE MINIMIZER BRACKET: DX 0.000151503 6.55058e-05 DU -0.0926082 0.00755069 DUDX -1278.22 -28.6121 512.165 PRESSURE: 1984 -4545.11 -92.1287 -77.3343 -92.1287 -4625.96 29.9399 -77.3343 29.9399 -4209.58 GPRESSURE: 1984 -4531.37 -89.9886 -75.3719 -90.0062 -4603.36 35.4542 -76.022 30.0488 -4188.58 ENERGY: 1984 2564.9895 3607.2405 5582.0864 10.0722 -90088.5135 2050.9197 0.0000 0.0000 0.0000 -76273.2051 0.0000 -76273.2051 -76273.2051 0.0000 -4460.2204 -4441.1014 329585.6008 -4460.2204 -4441.1014 LINE MINIMIZER BRACKET: DX 0.000151503 6.55058e-06 DU -0.0926082 0.00659312 DUDX -1278.22 -28.6121 25.4745 PRESSURE: 1985 -4544.91 -92.119 -77.3426 -92.119 -4625.8 29.9465 -77.3426 29.9465 -4209.44 GPRESSURE: 1985 -4531.34 -89.9849 -75.378 -89.9896 -4603.4 35.4548 -76.0335 30.0527 -4188.6 ENERGY: 1985 2564.9001 3607.2242 5582.0876 10.0712 -90088.3884 2050.8936 0.0000 0.0000 0.0000 -76273.2116 0.0000 -76273.2116 -76273.2116 0.0000 -4460.0527 -4441.1150 329585.6008 -4460.0527 -4441.1150 LINE MINIMIZER BRACKET: DX 0.000151503 6.55058e-07 DU -0.0926082 5.79837e-05 DUDX -1278.22 -28.6121 -23.2015 PRESSURE: 1986 -4544.89 -92.1186 -77.3445 -92.1186 -4625.78 29.9469 -77.3445 29.9469 -4209.43 GPRESSURE: 1986 -4531.34 -89.9851 -75.3796 -89.9886 -4603.41 35.4547 -76.0355 30.0528 -4188.6 ENERGY: 1986 2564.8902 3607.2224 5582.0877 10.0711 -90088.3738 2050.8907 0.0000 0.0000 0.0000 -76273.2117 0.0000 -76273.2117 -76273.2117 0.0000 -4460.0332 -4441.1158 329585.6008 -4460.0332 -4441.1158 LINE MINIMIZER REDUCING GRADIENT FROM 7283.7 TO 7.2837 PRESSURE: 1987 -4544.16 -91.678 -76.2207 -91.678 -4626.47 30.1673 -76.2207 30.1673 -4208.76 GPRESSURE: 1987 -4530.96 -89.4218 -75.3021 -89.2469 -4604.94 34.6921 -75.436 28.9294 -4188.7 ENERGY: 1987 2564.4794 3606.9119 5581.9125 10.1209 -90091.5271 2052.3850 0.0000 0.0000 0.0000 -76275.7174 0.0000 -76275.7174 -76275.7174 0.0000 -4459.7983 -4441.5356 329585.6008 -4459.7983 -4441.5356 PRESSURE: 1988 -4543.97 -91.2118 -75.175 -91.2118 -4627.68 30.3794 -75.175 30.3794 -4208.42 GPRESSURE: 1988 -4530.64 -88.8443 -75.2667 -88.4796 -4606.56 33.9176 -74.8832 27.791 -4188.72 ENERGY: 1988 2564.7210 3606.8560 5581.7486 10.1815 -90094.6418 2053.9266 0.0000 0.0000 0.0000 -76277.2080 0.0000 -76277.2080 -76277.2080 0.0000 -4460.0216 -4441.9715 329585.6008 -4460.0216 -4441.9715 PRESSURE: 1989 -4545.28 -90.2655 -73.1129 -90.2655 -4631.61 30.8413 -73.1129 30.8413 -4209.32 GPRESSURE: 1989 -4530.29 -87.6881 -75.1332 -86.9347 -4610 32.3916 -73.7028 25.5271 -4189.01 ENERGY: 1989 2567.1638 3607.5077 5581.4550 10.3353 -90100.9509 2057.1547 0.0000 0.0000 0.0000 -76277.3344 0.0000 -76277.3344 -76277.3344 0.0000 -4462.0710 -4443.1016 329585.6008 -4462.0710 -4443.1016 PRESSURE: 1990 -4554.64 -88.2357 -69.1594 -88.2357 -4645.63 31.8007 -69.1594 31.8007 -4217.32 GPRESSURE: 1990 -4530.7 -85.2797 -74.644 -83.7244 -4617.76 29.3449 -71.086 20.9274 -4190.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2579.9138 3611.8656 5581.0060 10.7714 -90113.8605 2064.2145 0.0000 0.0000 0.0000 -76266.0892 0.0000 -76266.0892 -76266.0892 0.0000 -4472.5275 -4446.3459 329585.6008 -4472.5275 -4446.3459 LINE MINIMIZER BRACKET: DX 0.000822471 0.00164494 DU -0.126348 11.2452 DUDX -2578.66 2140.27 11637.1 PRESSURE: 1991 -4544.38 -90.7404 -74.0209 -90.7404 -4629.56 30.6368 -74.0209 30.6368 -4208.65 GPRESSURE: 1991 -4530.41 -88.2615 -75.158 -87.6868 -4608.39 33.1163 -74.2166 26.6004 -4188.85 ENERGY: 1991 2565.6988 3607.0770 5581.5863 10.2582 -90098.0067 2055.6244 0.0000 0.0000 0.0000 -76277.7620 0.0000 -76277.7620 -76277.7620 0.0000 -4460.8637 -4442.5472 329585.6008 -4460.8637 -4442.5472 LINE MINIMIZER BRACKET: DX 0.000438775 0.000383696 DU -0.554008 0.42766 DUDX -2578.66 -63.0444 2140.27 PRESSURE: 1992 -4544.43 -90.7002 -73.9225 -90.7002 -4629.73 30.6465 -73.9225 30.6465 -4208.68 GPRESSURE: 1992 -4530.37 -88.2112 -75.1504 -87.6187 -4608.53 33.0325 -74.1599 26.4818 -4188.84 ENERGY: 1992 2565.8197 3607.1101 5581.5727 10.2655 -90098.2851 2055.7755 0.0000 0.0000 0.0000 -76277.7416 0.0000 -76277.7416 -76277.7416 0.0000 -4460.9459 -4442.5822 329585.6008 -4460.9459 -4442.5822 LINE MINIMIZER BRACKET: DX 0.000438775 3.83696e-05 DU -0.554008 0.0204104 DUDX -2578.66 -63.0444 157.105 PRESSURE: 1993 -4544.39 -90.7376 -74.0124 -90.7376 -4629.58 30.6406 -74.0124 30.6406 -4208.66 GPRESSURE: 1993 -4530.4 -88.2578 -75.1583 -87.6817 -4608.41 33.1107 -74.2126 26.5913 -4188.85 ENERGY: 1993 2565.7106 3607.0802 5581.5849 10.2589 -90098.0372 2055.6395 0.0000 0.0000 0.0000 -76277.7630 0.0000 -76277.7630 -76277.7630 0.0000 -4460.8747 -4442.5539 329585.6008 -4460.8747 -4442.5539 LINE MINIMIZER BRACKET: DX 3.83696e-06 3.45326e-05 DU -0.000963908 0.0213743 DUDX -63.0444 -41.0327 157.105 PRESSURE: 1994 -4544.39 -90.7368 -74.008 -90.7368 -4629.6 30.6386 -74.008 30.6386 -4208.66 GPRESSURE: 1994 -4530.4 -88.2563 -75.1626 -87.6784 -4608.43 33.1004 -74.2117 26.5781 -4188.85 ENERGY: 1994 2565.7213 3607.0831 5581.5837 10.2596 -90098.0660 2055.6531 0.0000 0.0000 0.0000 -76277.7652 0.0000 -76277.7652 -76277.7652 0.0000 -4460.8865 -4442.5614 329585.6008 -4460.8865 -4442.5614 LINE MINIMIZER BRACKET: DX 3.45326e-06 3.10793e-05 DU -0.00224577 0.0236201 DUDX -41.0327 -21.2169 157.105 PRESSURE: 1995 -4544.4 -90.7335 -74.0025 -90.7335 -4629.61 30.6387 -74.0025 30.6387 -4208.67 GPRESSURE: 1995 -4530.4 -88.2519 -75.1645 -87.6726 -4608.43 33.0928 -74.2096 26.5679 -4188.85 ENERGY: 1995 2565.7310 3607.0857 5581.5826 10.2601 -90098.0860 2055.6653 0.0000 0.0000 0.0000 -76277.7611 0.0000 -76277.7611 -76277.7611 0.0000 -4460.8900 -4442.5611 329585.6008 -4460.8900 -4442.5611 LINE MINIMIZER BRACKET: DX 3.45326e-06 3.10793e-06 DU -0.00224577 0.00408668 DUDX -41.0327 -21.2169 -3.36145 PRESSURE: 1996 -4544.39 -90.7368 -74.008 -90.7368 -4629.6 30.6386 -74.008 30.6386 -4208.66 GPRESSURE: 1996 -4530.4 -88.2563 -75.1626 -87.6784 -4608.43 33.1004 -74.2117 26.5781 -4188.85 ENERGY: 1996 2565.7213 3607.0831 5581.5837 10.2596 -90098.0660 2055.6531 0.0000 0.0000 0.0000 -76277.7652 0.0000 -76277.7652 -76277.7652 0.0000 -4460.8865 -4442.5614 329585.6008 -4460.8865 -4442.5614 LINE MINIMIZER REDUCING GRADIENT FROM 7993.87 TO 7.99387 PRESSURE: 1997 -4518.21 -95.6398 -70.29 -95.6398 -4599.85 30.6179 -70.29 30.6179 -4185.77 GPRESSURE: 1997 -4524.56 -93.7611 -72.6995 -92.2034 -4605.91 31.8093 -73.1406 25.9812 -4184.75 ENERGY: 1997 2557.1479 3604.9842 5581.2804 10.1873 -90093.8482 2058.2097 0.0000 0.0000 0.0000 -76282.0387 0.0000 -76282.0387 -76282.0387 0.0000 -4434.6104 -4438.4086 329585.6008 -4434.6104 -4438.4086 PRESSURE: 1998 -4494.49 -100.458 -66.5906 -100.458 -4572.22 30.695 -66.5906 30.695 -4164.96 GPRESSURE: 1998 -4519.17 -99.2813 -70.1672 -96.7333 -4603.59 30.5805 -71.9874 25.417 -4180.85 ENERGY: 1998 2551.1166 3603.7603 5581.0505 10.1913 -90089.7142 2060.9726 0.0000 0.0000 0.0000 -76282.6229 0.0000 -76282.6229 -76282.6229 0.0000 -4410.5562 -4434.5353 329585.6008 -4410.5562 -4434.5353 PRESSURE: 1999 -4453.87 -109.799 -59.2914 -109.799 -4523.21 30.9351 -59.2914 30.9351 -4129.12 GPRESSURE: 1999 -4509.07 -110.293 -64.9731 -105.728 -4599.43 28.0694 -69.5302 24.1882 -4173.15 ENERGY: 1999 2546.7066 3603.9385 5580.8074 10.4279 -90081.3917 2067.1465 0.0000 0.0000 0.0000 -76272.3649 0.0000 -76272.3649 -76272.3649 0.0000 -4368.7339 -4427.2173 329585.6008 -4368.7339 -4427.2173 LINE MINIMIZER BRACKET: DX 0.000768382 0.00153676 DU -0.584258 10.258 DUDX -3143.66 1721.88 11516 PRESSURE: 2000 -4502.46 -98.834 -67.8655 -98.834 -4581.61 30.6406 -67.8655 30.6406 -4171.99 GPRESSURE: 2000 -4521.02 -97.4016 -71.0459 -95.2013 -4604.43 30.9835 -72.3917 25.5931 -4182.23 TIMING: 2000 CPU: 781.271, 0.384307/step Wall: 781.271, 0.384307/step, 0.213504 hours remaining, 2553.117188 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 2552.9203 3604.0857 5581.1220 10.1812 -90091.1740 2059.9905 0.0000 0.0000 0.0000 -76282.8744 0.0000 -76282.8744 -76282.8744 0.0000 -4418.6894 -4435.8899 329585.6008 -4418.6894 -4435.8899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 0.000501878 0.000266504 DU -0.835682 0.251424 DUDX -3143.66 32.2013 1721.88 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 0.023 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4503.99 -98.5267 -68.107 -98.5267 -4583.37 30.6191 -68.107 30.6191 -4173.34 GPRESSURE: 2001 -4521.36 -97.0476 -71.2124 -94.9111 -4604.55 31.048 -72.4668 25.6131 -4182.49 ENERGY: 2001 2553.2942 3604.1587 5581.1364 10.1804 -90091.4357 2059.8084 0.0000 0.0000 0.0000 -76282.8576 0.0000 -76282.8576 -76282.8576 0.0000 -4420.2341 -4436.1320 329585.6008 -4420.2341 -4436.1320 LINE MINIMIZER BRACKET: DX 5.01878e-05 0.000266504 DU -0.0167826 0.251424 DUDX -285.713 32.2013 1721.88 PRESSURE: 2002 -4502.62 -98.8 -67.8826 -98.8 -4581.8 30.6397 -67.8826 30.6397 -4172.12 GPRESSURE: 2002 -4521.05 -97.3627 -71.0559 -95.1689 -4604.45 30.9914 -72.3924 25.5963 -4182.25 ENERGY: 2002 2552.9572 3604.0928 5581.1234 10.1811 -90091.2025 2059.9722 0.0000 0.0000 0.0000 -76282.8758 0.0000 -76282.8758 -76282.8758 0.0000 -4418.8462 -4435.9166 329585.6008 -4418.8462 -4435.9166 LINE MINIMIZER BRACKET: DX 4.5169e-05 5.01878e-06 DU -0.0181951 0.00141251 DUDX -285.713 0.390035 32.2013 LINE MINIMIZER REDUCING GRADIENT FROM 7278.78 TO 7.27878 PRESSURE: 2003 -4513.24 -96.9344 -69.9053 -96.9344 -4587.17 30.3341 -69.9053 30.3341 -4163.64 GPRESSURE: 2003 -4525.16 -95.6505 -73.5847 -93.1917 -4606.85 33.6235 -76.343 28.367 -4174.06 ENERGY: 2003 2555.1935 3603.8869 5580.9807 9.9628 -90099.5700 2063.0684 0.0000 0.0000 0.0000 -76286.4776 0.0000 -76286.4776 -76286.4776 0.0000 -4421.3541 -4435.3565 329585.6008 -4421.3541 -4435.3565 PRESSURE: 2004 -4525.92 -95.1333 -72.0061 -95.1333 -4594.61 29.9662 -72.0061 29.9662 -4157.1 GPRESSURE: 2004 -4529.41 -94.03 -76.0749 -91.3022 -4609.53 36.1555 -80.2514 31.0149 -4166.12 ENERGY: 2004 2560.3442 3604.8234 5580.9097 9.8280 -90107.8776 2066.3440 0.0000 0.0000 0.0000 -76285.6283 0.0000 -76285.6283 -76285.6283 0.0000 -4425.8778 -4435.0179 329585.6008 -4425.8778 -4435.0179 LINE MINIMIZER BRACKET: DX 0.00079164 0.00079164 DU -3.60187 0.849312 DUDX -7278.78 -1787.82 3716.58 PRESSURE: 2005 -4516.98 -96.3654 -70.551 -96.3654 -4589.28 30.2013 -70.551 30.2013 -4161.39 GPRESSURE: 2005 -4526.47 -95.1341 -74.3661 -92.5931 -4607.67 34.4 -77.5674 29.1802 -4171.55 ENERGY: 2005 2556.4898 3604.0568 5580.9508 9.9117 -90102.1726 2064.0725 0.0000 0.0000 0.0000 -76286.6910 0.0000 -76286.6910 -76286.6910 0.0000 -4422.5516 -4435.2273 329585.6008 -4422.5516 -4435.2273 LINE MINIMIZER BRACKET: DX 0.000247374 0.000544266 DU -0.213398 1.06271 DUDX -1787.82 -69.5706 3716.58 PRESSURE: 2006 -4517.86 -96.2512 -70.7031 -96.2512 -4589.74 30.179 -70.7031 30.179 -4160.91 GPRESSURE: 2006 -4526.79 -95.0305 -74.5462 -92.4723 -4607.81 34.5777 -77.8448 29.365 -4170.99 ENERGY: 2006 2556.8133 3604.1092 5580.9451 9.9015 -90102.7397 2064.2957 0.0000 0.0000 0.0000 -76286.6749 0.0000 -76286.6749 -76286.6749 0.0000 -4422.8358 -4435.1963 329585.6008 -4422.8358 -4435.1963 LINE MINIMIZER BRACKET: DX 0.000247374 5.44266e-05 DU -0.213398 0.0160998 DUDX -1787.82 -69.5706 308.814 PRESSURE: 2007 -4517.07 -96.3498 -70.5692 -96.3498 -4589.33 30.1993 -70.5692 30.1993 -4161.34 GPRESSURE: 2007 -4526.5 -95.1197 -74.3868 -92.577 -4607.68 34.4183 -77.5977 29.199 -4171.49 ENERGY: 2007 2556.5216 3604.0618 5580.9502 9.9106 -90102.2290 2064.0948 0.0000 0.0000 0.0000 -76286.6901 0.0000 -76286.6901 -76286.6901 0.0000 -4422.5793 -4435.2240 329585.6008 -4422.5793 -4435.2240 LINE MINIMIZER BRACKET: DX 0.000247374 5.44266e-06 DU -0.213398 0.000916211 DUDX -1787.82 -69.5706 -31.7506 PRESSURE: 2008 -4516.98 -96.3654 -70.551 -96.3654 -4589.28 30.2013 -70.551 30.2013 -4161.39 GPRESSURE: 2008 -4526.47 -95.1341 -74.3661 -92.5931 -4607.67 34.4 -77.5674 29.1802 -4171.55 ENERGY: 2008 2556.4898 3604.0568 5580.9508 9.9117 -90102.1726 2064.0725 0.0000 0.0000 0.0000 -76286.6910 0.0000 -76286.6910 -76286.6910 0.0000 -4422.5516 -4435.2273 329585.6008 -4422.5516 -4435.2273 LINE MINIMIZER REDUCING GRADIENT FROM 7577.9 TO 7.5779 PRESSURE: 2009 -4526.76 -96.3059 -71.6868 -96.3059 -4603.25 31.7181 -71.6868 31.7181 -4176.04 GPRESSURE: 2009 -4525 -94.9984 -74.3592 -92.7912 -4609.31 36.0124 -77.9831 30.563 -4175 ENERGY: 2009 2559.5952 3604.8078 5580.9344 9.7978 -90109.7806 2065.6840 0.0000 0.0000 0.0000 -76288.9613 0.0000 -76288.9613 -76288.9613 0.0000 -4435.3484 -4436.4380 329585.6008 -4435.3484 -4436.4380 PRESSURE: 2010 -4537.07 -96.2543 -72.778 -96.2543 -4617.79 33.3278 -72.778 33.3278 -4191.3 GPRESSURE: 2010 -4523.57 -94.8771 -74.2888 -93.0008 -4611.07 37.7025 -78.3335 32.0241 -4178.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2563.4508 3605.8430 5580.9297 9.6965 -90117.4233 2067.3403 0.0000 0.0000 0.0000 -76290.1630 0.0000 -76290.1630 -76290.1630 0.0000 -4448.7198 -4437.7591 329585.6008 -4448.7198 -4437.7591 PRESSURE: 2011 -4559.6 -96.1978 -75.0477 -96.1978 -4648.73 36.5205 -75.0477 36.5205 -4223.61 GPRESSURE: 2011 -4521.14 -94.6919 -74.1641 -93.4692 -4615.08 41.0229 -79.0576 34.8653 -4186.37 ENERGY: 2011 2573.4135 3608.7664 5580.9550 9.5316 -90132.9206 2070.7899 0.0000 0.0000 0.0000 -76289.4643 0.0000 -76289.4643 -76289.4643 0.0000 -4477.3113 -4440.8629 329585.6008 -4477.3113 -4440.8629 LINE MINIMIZER BRACKET: DX 0.000381592 0.000763185 DU -1.20163 0.698654 DUDX -4718.36 -1857.25 3873.12 PRESSURE: 2012 -4544.38 -96.2243 -73.5456 -96.2243 -4627.9 34.36 -73.5456 34.36 -4201.9 GPRESSURE: 2012 -4522.73 -94.8034 -74.2617 -93.1458 -4612.37 38.7842 -78.5947 32.9471 -4181.21 ENERGY: 2012 2566.4530 3606.6954 5580.9330 9.6357 -90122.6164 2068.4752 0.0000 0.0000 0.0000 -76290.4241 0.0000 -76290.4241 -76290.4241 0.0000 -4458.0615 -4438.7699 329585.6008 -4458.0615 -4438.7699 LINE MINIMIZER BRACKET: DX 0.000255604 0.00050758 DU -0.261143 0.959798 DUDX -1857.25 60.6225 3873.12 PRESSURE: 2013 -4543.65 -96.2292 -73.4708 -96.2292 -4626.9 34.2629 -73.4708 34.2629 -4200.83 GPRESSURE: 2013 -4522.83 -94.8122 -74.2678 -93.1328 -4612.26 38.6836 -78.572 32.8616 -4180.95 ENERGY: 2013 2566.1376 3606.6044 5580.9325 9.6415 -90122.1069 2068.3608 0.0000 0.0000 0.0000 -76290.4301 0.0000 -76290.4301 -76290.4301 0.0000 -4457.1280 -4438.6788 329585.6008 -4457.1280 -4438.6788 LINE MINIMIZER BRACKET: DX 0.000230044 2.55604e-05 DU -0.267121 0.00597793 DUDX -1857.25 -131.304 60.6225 PRESSURE: 2014 -4543.78 -96.2302 -73.4876 -96.2302 -4627.08 34.2833 -73.4876 34.2833 -4201.03 GPRESSURE: 2014 -4522.81 -94.8124 -74.2702 -93.1372 -4612.28 38.7048 -78.5798 32.8804 -4181 ENERGY: 2014 2566.1941 3606.6207 5580.9326 9.6405 -90122.1999 2068.3813 0.0000 0.0000 0.0000 -76290.4308 0.0000 -76290.4308 -76290.4308 0.0000 -4457.2973 -4438.6968 329585.6008 -4457.2973 -4438.6968 LINE MINIMIZER BRACKET: DX 4.59527e-06 2.09652e-05 DU -0.000684735 0.00666267 DUDX -131.304 -96.8008 60.6225 PRESSURE: 2015 -4543.85 -96.2308 -73.493 -96.2308 -4627.17 34.2981 -73.493 34.2981 -4201.13 GPRESSURE: 2015 -4522.81 -94.8127 -74.2679 -93.1395 -4612.28 38.72 -78.5803 32.8941 -4181.02 ENERGY: 2015 2566.2242 3606.6293 5580.9326 9.6399 -90122.2470 2068.3923 0.0000 0.0000 0.0000 -76290.4286 0.0000 -76290.4286 -76290.4286 0.0000 -4457.3846 -4438.7035 329585.6008 -4457.3846 -4438.7035 LINE MINIMIZER BRACKET: DX 4.59527e-06 2.44748e-06 DU -0.000684735 0.00213948 DUDX -131.304 -96.8008 -78.4034 PRESSURE: 2016 -4543.78 -96.2302 -73.4876 -96.2302 -4627.08 34.2833 -73.4876 34.2833 -4201.03 GPRESSURE: 2016 -4522.81 -94.8124 -74.2702 -93.1372 -4612.28 38.7048 -78.5798 32.8804 -4181 ENERGY: 2016 2566.1941 3606.6207 5580.9326 9.6405 -90122.1999 2068.3813 0.0000 0.0000 0.0000 -76290.4308 0.0000 -76290.4308 -76290.4308 0.0000 -4457.2973 -4438.6968 329585.6008 -4457.2973 -4438.6968 LINE MINIMIZER REDUCING GRADIENT FROM 7045.24 TO 7.04524 PRESSURE: 2017 -4546.79 -94.4491 -75.4968 -94.4491 -4627.29 34.4328 -75.4968 34.4328 -4199.25 GPRESSURE: 2017 -4524.16 -93.651 -74.7055 -92.8428 -4609.88 37.8137 -79.2184 32.4597 -4178.31 ENERGY: 2017 2565.5399 3606.7750 5580.9003 9.5776 -90125.0117 2069.4977 0.0000 0.0000 0.0000 -76292.7213 0.0000 -76292.7213 -76292.7213 0.0000 -4457.7770 -4437.4509 329585.6008 -4457.7770 -4437.4509 PRESSURE: 2018 -4550.38 -92.6673 -77.515 -92.6673 -4628.02 34.5851 -77.515 34.5851 -4197.95 GPRESSURE: 2018 -4525.63 -92.4904 -75.1313 -92.5507 -4607.57 36.9224 -79.8469 32.0298 -4175.69 ENERGY: 2018 2565.4816 3607.1570 5580.8840 9.5335 -90127.8656 2070.6570 0.0000 0.0000 0.0000 -76294.1526 0.0000 -76294.1526 -76294.1526 0.0000 -4458.7863 -4436.2956 329585.6008 -4458.7863 -4436.2956 PRESSURE: 2019 -4559.11 -89.21 -81.7086 -89.21 -4630.91 34.8779 -81.7086 34.8779 -4196.67 GPRESSURE: 2019 -4528.72 -90.2925 -76.0743 -92.0731 -4603.06 35.1143 -81.2015 31.1255 -4170.5 ENERGY: 2019 2567.1556 3608.6037 5580.8979 9.5014 -90133.5616 2073.1058 0.0000 0.0000 0.0000 -76294.2973 0.0000 -76294.2973 -76294.2973 0.0000 -4462.2309 -4434.0940 329585.6008 -4462.2309 -4434.0940 PRESSURE: 2020 -4583.02 -82.3835 -90.1964 -82.3835 -4643.1 35.2998 -90.1964 35.2998 -4199.49 GPRESSURE: 2020 -4535.8 -85.9927 -77.8379 -91.1998 -4595.26 31.254 -83.7933 29.0023 -4160.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2577.6940 3614.2255 5581.1006 9.6614 -90145.2318 2078.5355 0.0000 0.0000 0.0000 -76284.0147 0.0000 -76284.0147 -76284.0147 0.0000 -4475.2011 -4430.5172 329585.6008 -4475.2011 -4430.5172 LINE MINIMIZER BRACKET: DX 0.000778855 0.00155771 DU -0.144675 10.2826 DUDX -2483.02 2086.42 11261.9 PRESSURE: 2021 -4554.83 -90.7945 -79.7873 -90.7945 -4629.24 34.743 -79.7873 34.743 -4196.92 GPRESSURE: 2021 -4527.25 -91.3005 -75.6524 -92.2883 -4605 35.9497 -80.5957 31.5481 -4172.75 ENERGY: 2021 2566.0903 3607.8265 5580.8839 9.5068 -90130.8755 2071.9598 0.0000 0.0000 0.0000 -76294.6082 0.0000 -76294.6082 -76294.6082 0.0000 -4460.3279 -4435.0002 329585.6008 -4460.3279 -4435.0002 LINE MINIMIZER BRACKET: DX 0.000421264 0.000357591 DU -0.455589 0.310914 DUDX -2483.02 -12.4695 2086.42 PRESSURE: 2022 -4555.22 -90.6303 -79.9729 -90.6303 -4629.4 34.7494 -79.9729 34.7494 -4196.87 GPRESSURE: 2022 -4527.38 -91.1944 -75.6892 -92.261 -4604.82 35.8591 -80.6493 31.4991 -4172.51 ENERGY: 2022 2566.1741 3607.8956 5580.8847 9.5056 -90131.1408 2072.0727 0.0000 0.0000 0.0000 -76294.6080 0.0000 -76294.6080 -76294.6080 0.0000 -4460.4961 -4434.9039 329585.6008 -4460.4961 -4434.9039 LINE MINIMIZER BRACKET: DX 0.000421264 3.57591e-05 DU -0.455589 0.000176155 DUDX -2483.02 -12.4695 197.346 LINE MINIMIZER REDUCING GRADIENT FROM 7080.41 TO 7.08041 PRESSURE: 2023 -4526.01 -85.2344 -77.6764 -85.2344 -4607.55 32.7762 -77.6764 32.7762 -4162.43 GPRESSURE: 2023 -4516.59 -87.4907 -72.4521 -87.7107 -4602.15 34.722 -76.6087 31.024 -4161.38 ENERGY: 2023 2559.6400 3605.7974 5580.7848 9.6023 -90128.0351 2074.1104 0.0000 0.0000 0.0000 -76298.1003 0.0000 -76298.1003 -76298.1003 0.0000 -4431.9975 -4426.7083 329585.6008 -4431.9975 -4426.7083 PRESSURE: 2024 -4499.1 -79.8812 -75.346 -79.8812 -4588.1 30.8015 -75.346 30.8015 -4129.79 GPRESSURE: 2024 -4506.23 -83.872 -69.1318 -83.2366 -4600.11 33.5711 -72.4907 30.5225 -4150.36 ENERGY: 2024 2555.7223 3604.5695 5580.7449 9.7712 -90125.0551 2076.3063 0.0000 0.0000 0.0000 -76297.9409 0.0000 -76297.9409 -76297.9409 0.0000 -4405.6633 -4418.8998 329585.6008 -4405.6633 -4418.8998 LINE MINIMIZER BRACKET: DX 0.000746928 0.000746928 DU -3.49227 0.159351 DUDX -7080.41 -2097.78 2887.28 PRESSURE: 2025 -4513.44 -82.7892 -76.6131 -82.7892 -4598.4 31.8692 -76.6131 31.8692 -4147.36 GPRESSURE: 2025 -4511.76 -85.832 -70.9438 -85.6631 -4601.13 34.1906 -74.7394 30.7855 -4156.33 ENERGY: 2025 2557.5378 3605.1322 5580.7593 9.6700 -90126.6307 2075.0872 0.0000 0.0000 0.0000 -76298.4442 0.0000 -76298.4442 -76298.4442 0.0000 -4419.7350 -4423.0749 329585.6008 -4419.7350 -4423.0749 LINE MINIMIZER BRACKET: DX 0.000338989 0.000407939 DU -0.343974 0.503325 DUDX -2097.78 164.254 2887.28 PRESSURE: 2026 -4514.68 -83.0299 -76.7186 -83.0299 -4599.3 31.9693 -76.7186 31.9693 -4148.86 GPRESSURE: 2026 -4512.24 -85.9944 -71.0945 -85.8647 -4601.23 34.2536 -74.9267 30.8201 -4156.85 ENERGY: 2026 2557.7237 3605.1907 5580.7613 9.6626 -90126.7747 2074.9880 0.0000 0.0000 0.0000 -76298.4484 0.0000 -76298.4484 -76298.4484 0.0000 -4420.9468 -4423.4400 329585.6008 -4420.9468 -4423.4400 LINE MINIMIZER BRACKET: DX 0.00030509 3.38989e-05 DU -0.348096 0.00412222 DUDX -2097.78 -61.9675 164.254 PRESSURE: 2027 -4514.47 -82.9885 -76.7054 -82.9885 -4599.15 31.9546 -76.7054 31.9546 -4148.61 GPRESSURE: 2027 -4512.16 -85.9659 -71.0737 -85.8298 -4601.21 34.2451 -74.8998 30.8163 -4156.76 ENERGY: 2027 2557.6920 3605.1807 5580.7609 9.6638 -90126.7494 2075.0047 0.0000 0.0000 0.0000 -76298.4472 0.0000 -76298.4472 -76298.4472 0.0000 -4420.7407 -4423.3768 329585.6008 -4420.7407 -4423.3768 LINE MINIMIZER BRACKET: DX 0.00030509 5.7216e-06 DU -0.348096 0.00117766 DUDX -2097.78 -61.9675 -23.7853 PRESSURE: 2028 -4514.68 -83.0299 -76.7186 -83.0299 -4599.3 31.9693 -76.7186 31.9693 -4148.86 GPRESSURE: 2028 -4512.24 -85.9944 -71.0945 -85.8647 -4601.23 34.2536 -74.9267 30.8201 -4156.85 ENERGY: 2028 2557.7237 3605.1907 5580.7613 9.6626 -90126.7747 2074.9880 0.0000 0.0000 0.0000 -76298.4484 0.0000 -76298.4484 -76298.4484 0.0000 -4420.9468 -4423.4400 329585.6008 -4420.9468 -4423.4400 LINE MINIMIZER REDUCING GRADIENT FROM 7628.64 TO 7.62864 PRESSURE: 2029 -4510.04 -83.229 -77.9336 -83.229 -4591.84 31.8746 -77.9336 31.8746 -4151.94 GPRESSURE: 2029 -4512.45 -86.3545 -72.9637 -84.872 -4598.47 34.5029 -76.1244 31.0723 -4162.56 ENERGY: 2029 2556.4662 3604.8036 5580.6646 9.7350 -90128.6859 2076.1720 0.0000 0.0000 0.0000 -76300.8445 0.0000 -76300.8445 -76300.8445 0.0000 -4417.9404 -4424.4952 329585.6008 -4417.9404 -4424.4952 PRESSURE: 2030 -4505.8 -83.4068 -79.1084 -83.4068 -4584.72 31.8145 -79.1084 31.8145 -4155.44 GPRESSURE: 2030 -4512.55 -86.6994 -74.7841 -83.8598 -4595.6 34.7809 -77.2738 31.3476 -4168.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2555.8440 3604.6486 5580.5811 9.8215 -90130.4871 2077.3981 0.0000 0.0000 0.0000 -76302.1938 0.0000 -76302.1938 -76302.1938 0.0000 -4415.3186 -4425.4755 329585.6008 -4415.3186 -4425.4755 PRESSURE: 2031 -4498.92 -83.7486 -81.5033 -83.7486 -4572.11 31.6496 -81.5033 31.6496 -4163.93 GPRESSURE: 2031 -4512.91 -87.3782 -78.4214 -81.8387 -4590.09 35.2859 -79.5793 31.821 -4179.91 ENERGY: 2031 2556.5051 3605.0353 5580.4543 10.0366 -90134.1214 2079.9784 0.0000 0.0000 0.0000 -76302.1117 0.0000 -76302.1117 -76302.1117 0.0000 -4411.6520 -4427.6376 329585.6008 -4411.6520 -4427.6376 LINE MINIMIZER BRACKET: DX 0.000361265 0.00072253 DU -1.34937 0.0821672 DUDX -5080.7 -2531.43 2572.81 PRESSURE: 2032 -4502.23 -83.5245 -80.2665 -83.5245 -4578.45 31.732 -80.2665 31.732 -4159.26 GPRESSURE: 2032 -4512.69 -86.9786 -76.5431 -82.8463 -4592.96 35.0219 -78.3924 31.5772 -4173.82 ENERGY: 2032 2555.8433 3604.7177 5580.5137 9.9173 -90132.2290 2078.6114 0.0000 0.0000 0.0000 -76302.6254 0.0000 -76302.6254 -76302.6254 0.0000 -4413.3113 -4426.4867 329585.6008 -4413.3113 -4426.4867 LINE MINIMIZER BRACKET: DX 0.000345733 0.000376797 DU -0.431606 0.513774 DUDX -2531.43 -90.3041 2572.81 PRESSURE: 2033 -4501.86 -83.5489 -80.3967 -83.5489 -4577.79 31.7201 -80.3967 31.7201 -4159.7 GPRESSURE: 2033 -4512.69 -87.0192 -76.7381 -82.7487 -4592.67 35.0452 -78.5173 31.5972 -4174.43 ENERGY: 2033 2555.8784 3604.7381 5580.5071 9.9286 -90132.4156 2078.7460 0.0000 0.0000 0.0000 -76302.6174 0.0000 -76302.6174 -76302.6174 0.0000 -4413.1173 -4426.5964 329585.6008 -4413.1173 -4426.5964 LINE MINIMIZER BRACKET: DX 0.000345733 3.76797e-05 DU -0.431606 0.00803964 DUDX -2531.43 -90.3041 175.868 PRESSURE: 2034 -4502.18 -83.5311 -80.2855 -83.5311 -4578.36 31.734 -80.2855 31.734 -4159.33 GPRESSURE: 2034 -4512.69 -86.9872 -76.5723 -82.8351 -4592.93 35.0293 -78.4106 31.5839 -4173.91 ENERGY: 2034 2555.8481 3604.7206 5580.5128 9.9190 -90132.2627 2078.6314 0.0000 0.0000 0.0000 -76302.6309 0.0000 -76302.6309 -76302.6309 0.0000 -4413.2891 -4426.5101 329585.6008 -4413.2891 -4426.5101 LINE MINIMIZER BRACKET: DX 5.60247e-06 3.20772e-05 DU -0.00546108 0.0135007 DUDX -90.3041 -50.7858 175.868 PRESSURE: 2035 -4502.15 -83.5326 -80.2969 -83.5326 -4578.31 31.7319 -80.2969 31.7319 -4159.37 GPRESSURE: 2035 -4512.69 -86.9905 -76.5892 -82.8264 -4592.91 35.03 -78.4214 31.5844 -4173.97 ENERGY: 2035 2555.8509 3604.7223 5580.5122 9.9199 -90132.2814 2078.6428 0.0000 0.0000 0.0000 -76302.6333 0.0000 -76302.6333 -76302.6333 0.0000 -4413.2758 -4426.5228 329585.6008 -4413.2758 -4426.5228 LINE MINIMIZER BRACKET: DX 3.20772e-06 2.88695e-05 DU -0.00240661 0.0159073 DUDX -50.7858 -28.1501 175.868 PRESSURE: 2036 -4502.12 -83.5336 -80.3064 -83.5336 -4578.26 31.7312 -80.3064 31.7312 -4159.41 GPRESSURE: 2036 -4512.7 -86.9928 -76.6036 -82.8179 -4592.88 35.032 -78.4304 31.5861 -4174.02 ENERGY: 2036 2555.8535 3604.7238 5580.5117 9.9208 -90132.2969 2078.6531 0.0000 0.0000 0.0000 -76302.6340 0.0000 -76302.6340 -76302.6340 0.0000 -4413.2622 -4426.5325 329585.6008 -4413.2622 -4426.5325 LINE MINIMIZER BRACKET: DX 2.88695e-06 2.59825e-05 DU -0.000726349 0.0166337 DUDX -28.1501 -7.75445 175.868 PRESSURE: 2037 -4502.09 -83.5308 -80.3206 -83.5308 -4578.21 31.7272 -80.3206 31.7272 -4159.42 GPRESSURE: 2037 -4512.69 -86.9913 -76.6222 -82.8065 -4592.86 35.0305 -78.4443 31.5839 -4174.05 ENERGY: 2037 2555.8558 3604.7252 5580.5112 9.9216 -90132.3026 2078.6624 0.0000 0.0000 0.0000 -76302.6264 0.0000 -76302.6264 -76302.6264 0.0000 -4413.2404 -4426.5318 329585.6008 -4413.2404 -4426.5318 LINE MINIMIZER BRACKET: DX 2.88695e-06 2.59825e-06 DU -0.000726349 0.0075852 DUDX -28.1501 -7.75445 10.5913 PRESSURE: 2038 -4502.12 -83.5303 -80.3114 -83.5303 -4578.25 31.7252 -80.3114 31.7252 -4159.4 GPRESSURE: 2038 -4512.69 -86.9897 -76.6091 -82.8138 -4592.88 35.0263 -78.4355 31.5803 -4174.01 ENERGY: 2038 2555.8537 3604.7239 5580.5116 9.9209 -90132.2942 2078.6540 0.0000 0.0000 0.0000 -76302.6300 0.0000 -76302.6300 -76302.6300 0.0000 -4413.2562 -4426.5286 329585.6008 -4413.2562 -4426.5286 LINE MINIMIZER BRACKET: DX 2.88695e-06 2.59825e-07 DU -0.000726349 0.00399642 DUDX -28.1501 -7.75445 -5.93338 PRESSURE: 2039 -4502.12 -83.5336 -80.3064 -83.5336 -4578.26 31.7312 -80.3064 31.7312 -4159.41 GPRESSURE: 2039 -4512.7 -86.9928 -76.6036 -82.8179 -4592.88 35.032 -78.4304 31.5861 -4174.02 ENERGY: 2039 2555.8535 3604.7238 5580.5117 9.9208 -90132.2969 2078.6531 0.0000 0.0000 0.0000 -76302.6340 0.0000 -76302.6340 -76302.6340 0.0000 -4413.2622 -4426.5325 329585.6008 -4413.2622 -4426.5325 LINE MINIMIZER REDUCING GRADIENT FROM 7455.78 TO 7.45578 PRESSURE: 2040 -4508.78 -83.8233 -79.1136 -83.8233 -4586.66 31.5261 -79.1136 31.5261 -4162.94 GPRESSURE: 2040 -4513.02 -87.3504 -76.6649 -82.4295 -4593.81 34.129 -78.4507 30.7358 -4168.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2558.5434 3605.3426 5580.4050 9.9382 -90138.7279 2079.6487 0.0000 0.0000 0.0000 -76304.8501 0.0000 -76304.8501 -76304.8501 0.0000 -4419.4630 -4425.2064 329585.6008 -4419.4630 -4425.2064 PRESSURE: 2041 -4516.03 -84.0979 -77.9784 -84.0979 -4595.54 31.3424 -77.9784 31.3424 -4166.97 GPRESSURE: 2041 -4513.45 -87.684 -76.7802 -82.0159 -4594.75 33.2471 -78.5146 29.8984 -4163.64 ENERGY: 2041 2561.7664 3606.1804 5580.3113 9.9751 -90145.1874 2080.6867 0.0000 0.0000 0.0000 -76306.2674 0.0000 -76306.2674 -76306.2674 0.0000 -4426.1819 -4423.9468 329585.6008 -4426.1819 -4423.9468 PRESSURE: 2042 -4532.34 -84.7925 -75.7119 -84.7925 -4615.11 30.9366 -75.7119 30.9366 -4176.67 GPRESSURE: 2042 -4514.65 -88.4693 -76.9752 -81.2894 -4597.12 31.4375 -78.6137 28.1815 -4153.72 ENERGY: 2042 2569.8121 3608.5135 5580.1631 10.1079 -90158.3646 2082.8914 0.0000 0.0000 0.0000 -76306.8765 0.0000 -76306.8765 -76306.8765 0.0000 -4441.3757 -4421.8320 329585.6008 -4441.3757 -4421.8320 PRESSURE: 2043 -4571.08 -86.3413 -71.2498 -86.3413 -4659.73 29.9418 -71.2498 29.9418 -4201.26 GPRESSURE: 2043 -4517.36 -90.0651 -77.3368 -79.83 -4601.94 27.6 -78.8005 24.5059 -4134.07 ENERGY: 2043 2592.3150 3615.8106 5580.0253 10.6124 -90184.5369 2087.8228 0.0000 0.0000 0.0000 -76297.9508 0.0000 -76297.9508 -76297.9508 0.0000 -4477.3591 -4417.7886 329585.6008 -4477.3591 -4417.7886 LINE MINIMIZER BRACKET: DX 0.000717712 0.00143542 DU -0.6091 8.92576 DUDX -2944.17 1573.79 10650.1 PRESSURE: 2044 -4526.79 -84.5256 -76.4368 -84.5256 -4608.55 31.0578 -76.4368 31.0578 -4173.25 GPRESSURE: 2044 -4514.22 -88.175 -76.9057 -81.4883 -4596.34 32.0118 -78.575 28.7324 -4156.85 ENERGY: 2044 2566.9646 3607.6595 5580.2055 10.0561 -90154.0567 2082.1564 0.0000 0.0000 0.0000 -76307.0146 0.0000 -76307.0146 -76307.0146 0.0000 -4436.1956 -4422.4713 329585.6008 -4436.1956 -4422.4713 LINE MINIMIZER BRACKET: DX 0.000484575 0.000233137 DU -0.747176 0.138076 DUDX -2944.17 105.136 1573.79 PRESSURE: 2045 -4525.68 -84.4845 -76.5777 -84.4845 -4607.23 31.0842 -76.5777 31.0842 -4172.59 GPRESSURE: 2045 -4514.15 -88.1284 -76.8807 -81.5429 -4596.2 32.1357 -78.5559 28.8477 -4157.53 ENERGY: 2045 2566.4010 3607.4936 5580.2150 10.0464 -90153.1800 2082.0059 0.0000 0.0000 0.0000 -76307.0181 0.0000 -76307.0181 -76307.0181 0.0000 -4435.1663 -4422.6290 329585.6008 -4435.1663 -4422.6290 LINE MINIMIZER BRACKET: DX 0.000436118 4.84575e-05 DU -0.750621 0.00344492 DUDX -2944.17 -200.009 105.136 PRESSURE: 2046 -4526.09 -84.5015 -76.5223 -84.5015 -4607.7 31.0827 -76.5223 31.0827 -4172.83 GPRESSURE: 2046 -4514.18 -88.1469 -76.8869 -81.5245 -4596.23 32.0979 -78.5598 28.8132 -4157.28 ENERGY: 2046 2566.6078 3607.5543 5580.2115 10.0499 -90153.4967 2082.0613 0.0000 0.0000 0.0000 -76307.0119 0.0000 -76307.0119 -76307.0119 0.0000 -4435.5372 -4422.5629 329585.6008 -4435.5372 -4422.5629 LINE MINIMIZER BRACKET: DX 0.000436118 1.78752e-05 DU -0.750621 0.00615862 DUDX -2944.17 -200.009 -87.5406 PRESSURE: 2047 -4525.68 -84.4845 -76.5777 -84.4845 -4607.23 31.0842 -76.5777 31.0842 -4172.59 GPRESSURE: 2047 -4514.15 -88.1284 -76.8807 -81.5429 -4596.2 32.1357 -78.5559 28.8477 -4157.53 ENERGY: 2047 2566.4010 3607.4936 5580.2150 10.0464 -90153.1800 2082.0059 0.0000 0.0000 0.0000 -76307.0181 0.0000 -76307.0181 -76307.0181 0.0000 -4435.1663 -4422.6290 329585.6008 -4435.1663 -4422.6290 LINE MINIMIZER REDUCING GRADIENT FROM 6886.51 TO 6.88651 PRESSURE: 2048 -4522.37 -80.2199 -74.0461 -80.2199 -4609.52 34.2296 -74.0461 34.2296 -4175.14 GPRESSURE: 2048 -4511.49 -85.7897 -74.0995 -77.9446 -4595.29 34.5649 -77.4554 31.088 -4156.74 ENERGY: 2048 2566.7262 3607.4739 5580.0645 10.0117 -90158.9344 2084.1888 0.0000 0.0000 0.0000 -76310.4692 0.0000 -76310.4692 -76310.4692 0.0000 -4435.6751 -4421.1756 329585.6008 -4435.6751 -4421.1756 PRESSURE: 2049 -4521.08 -75.9626 -71.516 -75.9626 -4613.66 37.3598 -71.516 37.3598 -4179.25 GPRESSURE: 2049 -4509.1 -83.4495 -71.2982 -74.3505 -4594.62 36.9934 -76.3269 33.305 -4156.04 ENERGY: 2049 2569.4238 3608.2456 5579.9696 10.0518 -90164.6715 2086.4959 0.0000 0.0000 0.0000 -76310.4849 0.0000 -76310.4849 -76310.4849 0.0000 -4437.9968 -4419.9215 329585.6008 -4437.9968 -4419.9215 PRESSURE: 2050 -4525.04 -67.6094 -66.8378 -67.6094 -4627.55 43.5365 -66.8378 43.5365 -4192.72 GPRESSURE: 2050 -4505.69 -78.8957 -65.9812 -67.3087 -4594.03 41.8009 -74.3569 37.6317 -4155.37 TIMING: 2050 CPU: 800.429, 0.383157/step Wall: 800.429, 0.383157/step, 0.207543 hours remaining, 2553.117188 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 2581.9510 3612.1655 5579.9445 10.3513 -90176.4105 2091.4958 0.0000 0.0000 0.0000 -76300.5024 0.0000 -76300.5024 -76300.5024 0.0000 -4448.4374 -4418.3638 329585.6008 -4448.4374 -4418.3638 LINE MINIMIZER BRACKET: DX 0.000742855 0.00148571 DU -0.0157041 9.98257 DUDX -2371.14 2150.11 11220.1 PRESSURE: 2051 -4521.43 -78.0694 -72.7668 -78.0694 -4611.35 35.8324 -72.7668 35.8324 -4176.97 GPRESSURE: 2051 -4510.22 -84.6067 -72.6846 -76.1309 -4594.9 35.811 -76.8871 32.232 -4156.33 ENERGY: 2051 2567.7915 3607.7645 5580.0097 10.0227 -90161.7997 2085.3379 0.0000 0.0000 0.0000 -76310.8735 0.0000 -76310.8735 -76310.8735 0.0000 -4436.5817 -4420.4798 329585.6008 -4436.5817 -4420.4798 LINE MINIMIZER BRACKET: DX 0.000375044 0.000367811 DU -0.404303 0.388599 DUDX -2371.14 -89.2366 2150.11 PRESSURE: 2052 -4521.37 -77.8585 -72.6398 -77.8585 -4611.55 35.9841 -72.6398 35.9841 -4177.17 GPRESSURE: 2052 -4510.1 -84.4893 -72.5444 -75.9538 -4594.86 35.9299 -76.8295 32.3377 -4156.29 ENERGY: 2052 2567.9285 3607.8039 5580.0050 10.0248 -90162.0821 2085.4523 0.0000 0.0000 0.0000 -76310.8676 0.0000 -76310.8676 -76310.8676 0.0000 -4436.6974 -4420.4153 329585.6008 -4436.6974 -4420.4153 LINE MINIMIZER BRACKET: DX 0.000375044 3.67811e-05 DU -0.404303 0.00590578 DUDX -2371.14 -89.2366 134.579 PRESSURE: 2053 -4521.42 -78.0278 -72.746 -78.0278 -4611.39 35.8593 -72.746 35.8593 -4177 GPRESSURE: 2053 -4510.2 -84.5819 -72.6607 -76.0952 -4594.89 35.8317 -76.8788 32.2506 -4156.32 ENERGY: 2053 2567.8155 3607.7714 5580.0088 10.0231 -90161.8507 2085.3583 0.0000 0.0000 0.0000 -76310.8736 0.0000 -76310.8736 -76310.8736 0.0000 -4436.6027 -4420.4690 329585.6008 -4436.6027 -4420.4690 LINE MINIMIZER BRACKET: DX 6.56964e-06 3.02115e-05 DU -9.62448e-05 0.00600202 DUDX -89.2366 -49.269 134.579 PRESSURE: 2054 -4521.41 -78.0084 -72.739 -78.0084 -4611.4 35.8727 -72.739 35.8727 -4177.01 GPRESSURE: 2054 -4510.18 -84.5698 -72.6527 -76.0789 -4594.89 35.842 -76.8776 32.2603 -4156.31 ENERGY: 2054 2567.8266 3607.7746 5580.0084 10.0232 -90161.8698 2085.3677 0.0000 0.0000 0.0000 -76310.8692 0.0000 -76310.8692 -76310.8692 0.0000 -4436.6073 -4420.4586 329585.6008 -4436.6073 -4420.4586 LINE MINIMIZER BRACKET: DX 6.56964e-06 3.02115e-06 DU -9.62448e-05 0.00440219 DUDX -89.2366 -49.269 -30.8975 PRESSURE: 2055 -4521.42 -78.0278 -72.746 -78.0278 -4611.39 35.8593 -72.746 35.8593 -4177 GPRESSURE: 2055 -4510.2 -84.5819 -72.6607 -76.0952 -4594.89 35.8317 -76.8788 32.2506 -4156.32 ENERGY: 2055 2567.8155 3607.7714 5580.0088 10.0231 -90161.8507 2085.3583 0.0000 0.0000 0.0000 -76310.8736 0.0000 -76310.8736 -76310.8736 0.0000 -4436.6027 -4420.4690 329585.6008 -4436.6027 -4420.4690 LINE MINIMIZER REDUCING GRADIENT FROM 6752.77 TO 6.75277 PRESSURE: 2056 -4500.01 -78.8275 -72.7087 -78.8275 -4593.13 36.1554 -72.7087 36.1554 -4166.95 GPRESSURE: 2056 -4507.42 -85.6252 -72.0844 -77.388 -4592.66 38.4471 -76.9677 34.7192 -4162.16 ENERGY: 2056 2561.6664 3605.8509 5579.8312 9.9724 -90158.8435 2087.3504 0.0000 0.0000 0.0000 -76314.1722 0.0000 -76314.1722 -76314.1722 0.0000 -4420.0340 -4420.7460 329585.6008 -4420.0340 -4420.7460 PRESSURE: 2057 -4480.68 -79.6772 -72.7033 -79.6772 -4576.64 36.4681 -72.7033 36.4681 -4158.62 GPRESSURE: 2057 -4505.05 -86.6919 -71.5257 -78.7092 -4590.57 41.0791 -77.0776 37.1894 -4168.25 ENERGY: 2057 2557.7195 3604.6963 5579.7001 9.9842 -90155.9129 2089.4874 0.0000 0.0000 0.0000 -76314.3253 0.0000 -76314.3253 -76314.3253 0.0000 -4405.3123 -4421.2890 329585.6008 -4405.3123 -4421.2890 PRESSURE: 2058 -4448.01 -81.5402 -72.7258 -81.5402 -4549.58 36.9827 -72.7258 36.9827 -4146.95 GPRESSURE: 2058 -4501.28 -88.9179 -70.418 -81.4533 -4587.45 46.2181 -77.3281 41.9645 -4181.07 ENERGY: 2058 2556.4528 3604.6822 5579.5787 10.1974 -90150.3796 2094.2051 0.0000 0.0000 0.0000 -76305.2634 0.0000 -76305.2634 -76305.2634 0.0000 -4381.5158 -4423.2636 329585.6008 -4381.5158 -4423.2636 LINE MINIMIZER BRACKET: DX 0.000728546 0.00145709 DU -0.153192 9.06191 DUDX -2425.83 1907.85 10613 PRESSURE: 2059 -4489.15 -79.2983 -72.7113 -79.2983 -4583.82 36.3177 -72.7113 36.3177 -4162.18 GPRESSURE: 2059 -4506.09 -86.2187 -71.7853 -78.121 -4591.46 39.8833 -77.0359 36.0683 -4165.5 ENERGY: 2059 2559.2243 3605.1216 5579.7534 9.9711 -90157.2270 2088.5069 0.0000 0.0000 0.0000 -76314.6498 0.0000 -76314.6498 -76314.6498 0.0000 -4411.7183 -4421.0158 329585.6008 -4411.7183 -4421.0158 LINE MINIMIZER BRACKET: DX 0.000400435 0.000328111 DU -0.477609 0.324418 DUDX -2425.83 -44.8162 1907.85 PRESSURE: 2060 -4488.29 -79.3463 -72.7196 -79.3463 -4583.07 36.3296 -72.7196 36.3296 -4161.79 GPRESSURE: 2060 -4505.99 -86.2773 -71.7675 -78.1902 -4591.36 40.0003 -77.049 36.1764 -4165.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2559.0537 3605.0721 5579.7476 9.9718 -90157.0885 2088.6036 0.0000 0.0000 0.0000 -76314.6397 0.0000 -76314.6397 -76314.6397 0.0000 -4411.0533 -4421.0327 329585.6008 -4411.0533 -4421.0327 LINE MINIMIZER BRACKET: DX 0.000400435 3.28111e-05 DU -0.477609 0.0101009 DUDX -2425.83 -44.8162 150.328 PRESSURE: 2061 -4489.06 -79.2987 -72.7113 -79.2987 -4583.74 36.3223 -72.7113 36.3223 -4162.14 GPRESSURE: 2061 -4506.07 -86.2202 -71.7826 -78.1237 -4591.45 39.8986 -77.0365 36.0825 -4165.52 ENERGY: 2061 2559.2070 3605.1166 5579.7528 9.9712 -90157.2096 2088.5166 0.0000 0.0000 0.0000 -76314.6455 0.0000 -76314.6455 -76314.6455 0.0000 -4411.6474 -4421.0131 329585.6008 -4411.6474 -4421.0131 LINE MINIMIZER BRACKET: DX 0.000400435 3.28111e-06 DU -0.477609 0.00431019 DUDX -2425.83 -44.8162 -25.2647 PRESSURE: 2062 -4489.15 -79.2983 -72.7113 -79.2983 -4583.82 36.3177 -72.7113 36.3177 -4162.18 GPRESSURE: 2062 -4506.09 -86.2187 -71.7853 -78.121 -4591.46 39.8833 -77.0359 36.0683 -4165.5 ENERGY: 2062 2559.2243 3605.1216 5579.7534 9.9711 -90157.2270 2088.5069 0.0000 0.0000 0.0000 -76314.6498 0.0000 -76314.6498 -76314.6498 0.0000 -4411.7183 -4421.0158 329585.6008 -4411.7183 -4421.0158 LINE MINIMIZER REDUCING GRADIENT FROM 7271.6 TO 7.2716 PRESSURE: 2063 -4483.13 -83.0339 -70.5828 -83.0339 -4582.63 36.1493 -70.5828 36.1493 -4152.12 GPRESSURE: 2063 -4503.14 -87.1855 -70.4049 -81.327 -4595.58 40.0914 -75.2826 36.5299 -4159.35 ENERGY: 2063 2557.3821 3604.5029 5579.5648 9.9790 -90159.9612 2090.3626 0.0000 0.0000 0.0000 -76318.1697 0.0000 -76318.1697 -76318.1697 0.0000 -4405.9613 -4419.3573 329585.6008 -4405.9613 -4419.3573 PRESSURE: 2064 -4479.03 -86.9164 -68.416 -86.9164 -4583.5 35.9617 -68.416 35.9617 -4143.91 GPRESSURE: 2064 -4500.36 -88.2919 -68.964 -84.6644 -4600.05 40.2629 -73.4694 36.9411 -4153.53 ENERGY: 2064 2557.6631 3604.6499 5579.4242 10.0590 -90162.7688 2092.3573 0.0000 0.0000 0.0000 -76318.6152 0.0000 -76318.6152 -76318.6152 0.0000 -4402.1455 -4417.9795 329585.6008 -4402.1455 -4417.9795 PRESSURE: 2065 -4476.79 -94.9179 -64.1096 -94.9179 -4591.33 35.75 -64.1096 35.75 -4132.65 GPRESSURE: 2065 -4495.48 -90.7105 -66.0642 -91.5213 -4609.96 40.705 -69.8223 37.8332 -4142.48 ENERGY: 2065 2564.6077 3607.2443 5579.2864 10.4344 -90168.5530 2096.7818 0.0000 0.0000 0.0000 -76310.1983 0.0000 -76310.1983 -76310.1983 0.0000 -4400.2568 -4415.9759 329585.6008 -4400.2568 -4415.9759 LINE MINIMIZER BRACKET: DX 0.000691611 0.00138322 DU -0.445586 8.41693 DUDX -2831.98 1616.25 10554.5 PRESSURE: 2066 -4480.24 -85.5099 -69.2094 -85.5099 -4582.89 35.9955 -69.2094 35.9955 -4146.72 GPRESSURE: 2066 -4501.3 -87.8826 -69.4986 -83.4545 -4598.34 40.1732 -74.1368 36.765 -4155.66 ENERGY: 2066 2557.3187 3604.5094 5579.4690 10.0221 -90161.7536 2091.6280 0.0000 0.0000 0.0000 -76318.8065 0.0000 -76318.8065 -76318.8065 0.0000 -4403.2836 -4418.4364 329585.6008 -4403.2836 -4418.4364 LINE MINIMIZER BRACKET: DX 0.000444364 0.000247248 DU -0.636798 0.191212 DUDX -2831.98 25.0569 1616.25 PRESSURE: 2067 -4480.51 -85.2665 -69.3233 -85.2665 -4582.81 36.0176 -69.3233 36.0176 -4147.22 GPRESSURE: 2067 -4501.5 -87.8178 -69.5656 -83.2461 -4598.05 40.1725 -74.2291 36.7487 -4156.02 ENERGY: 2067 2557.2856 3604.4945 5579.4777 10.0165 -90161.5723 2091.4988 0.0000 0.0000 0.0000 -76318.7992 0.0000 -76318.7992 -76318.7992 0.0000 -4403.5145 -4418.5227 329585.6008 -4403.5145 -4418.5227 LINE MINIMIZER BRACKET: DX 4.44364e-05 0.000247248 DU -0.00721946 0.191212 DUDX -260.778 25.0569 1616.25 PRESSURE: 2068 -4480.27 -85.482 -69.2188 -85.482 -4582.88 35.9994 -69.2188 35.9994 -4146.77 GPRESSURE: 2068 -4501.32 -87.8724 -69.5031 -83.43 -4598.32 40.1749 -74.1439 36.765 -4155.7 ENERGY: 2068 2557.3150 3604.5077 5579.4698 10.0216 -90161.7383 2091.6151 0.0000 0.0000 0.0000 -76318.8091 0.0000 -76318.8091 -76318.8091 0.0000 -4403.3095 -4418.4484 329585.6008 -4403.3095 -4418.4484 LINE MINIMIZER BRACKET: DX 3.99927e-05 4.44364e-06 DU -0.00982123 0.00260177 DUDX -260.778 -3.53494 25.0569 LINE MINIMIZER REDUCING GRADIENT FROM 8457.98 TO 8.45798 PRESSURE: 2069 -4505.19 -84.5985 -70.5115 -84.5985 -4594.56 38.7655 -70.5115 38.7655 -4172.82 GPRESSURE: 2069 -4506.1 -84.9455 -71.5947 -83.1947 -4594.23 40.1972 -75.5152 38.3365 -4164.86 ENERGY: 2069 2561.7073 3606.0624 5579.2633 10.1467 -90173.8397 2094.1132 0.0000 0.0000 0.0000 -76322.5468 0.0000 -76322.5468 -76322.5468 0.0000 -4424.1911 -4421.7316 329585.6008 -4424.1911 -4421.7316 PRESSURE: 2070 -4532.45 -83.7541 -71.8403 -83.7541 -4608.52 41.4405 -71.8403 41.4405 -4200.85 GPRESSURE: 2070 -4511.21 -82.0547 -73.7164 -82.9662 -4590.39 40.1078 -76.9139 39.7793 -4174.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2568.4500 3608.3979 5579.0985 10.3444 -90186.0017 2096.7667 0.0000 0.0000 0.0000 -76322.9442 0.0000 -76322.9442 -76322.9442 0.0000 -4447.2724 -4425.2891 329585.6008 -4447.2724 -4425.2891 PRESSURE: 2071 -4594.1 -82.3409 -74.6247 -82.3409 -4643.33 46.7651 -74.6247 46.7651 -4262.79 GPRESSURE: 2071 -4522.54 -76.515 -78.0788 -82.7441 -4583.47 39.8155 -79.8273 42.507 -4193.77 ENERGY: 2071 2589.0126 3615.4100 5578.8936 10.9543 -90210.5616 2102.5686 0.0000 0.0000 0.0000 -76313.7225 0.0000 -76313.7225 -76313.7225 0.0000 -4500.0724 -4433.2591 329585.6008 -4500.0724 -4433.2591 LINE MINIMIZER BRACKET: DX 0.000633018 0.00126604 DU -0.397399 9.22176 DUDX -3236.39 1998.56 12534.8 PRESSURE: 2072 -4521.88 -84.075 -71.3564 -84.075 -4602.95 40.3955 -71.3564 40.3955 -4189.9 GPRESSURE: 2072 -4509.31 -83.1547 -72.9316 -83.0539 -4591.82 40.1186 -76.4054 39.2059 -4170.61 ENERGY: 2072 2565.6072 3607.4172 5579.1563 10.2607 -90181.3755 2095.7383 0.0000 0.0000 0.0000 -76323.1957 0.0000 -76323.1957 -76323.1957 0.0000 -4438.2412 -4423.9133 329585.6008 -4438.2412 -4423.9133 LINE MINIMIZER BRACKET: DX 0.000392165 0.000240853 DU -0.648899 0.2515 DUDX -3236.39 4.38504 1998.56 LINE MINIMIZER REDUCING GRADIENT FROM 7705.92 TO 7.70592 PRESSURE: 2073 -4526.45 -86.1033 -69.0347 -86.1033 -4616.64 36.0025 -69.0347 36.0025 -4189.14 GPRESSURE: 2073 -4504.11 -85.1041 -69.3806 -87.5394 -4596.49 35.4431 -72.6657 35.3556 -4166.39 ENERGY: 2073 2567.4123 3607.4134 5578.9234 10.2962 -90188.6820 2097.9197 0.0000 0.0000 0.0000 -76326.7170 0.0000 -76326.7170 -76326.7170 0.0000 -4444.0763 -4422.3265 329585.6008 -4444.0763 -4422.3265 PRESSURE: 2074 -4533.21 -88.1521 -66.8743 -88.1521 -4632.54 31.5898 -66.8743 31.5898 -4190.44 GPRESSURE: 2074 -4499.28 -87.0543 -65.9562 -92.0211 -4601.47 30.727 -69.0711 31.4545 -4162.58 ENERGY: 2074 2571.2980 3608.1601 5578.7343 10.3861 -90196.1992 2100.2588 0.0000 0.0000 0.0000 -76327.3618 0.0000 -76327.3618 -76327.3618 0.0000 -4452.0613 -4421.1136 329585.6008 -4452.0613 -4421.1136 PRESSURE: 2075 -4553.06 -92.2184 -62.7324 -92.2184 -4670.21 22.8929 -62.7324 22.8929 -4198.16 GPRESSURE: 2075 -4490.54 -90.9114 -59.17 -100.883 -4611.68 21.3496 -61.9942 23.6988 -4155.18 ENERGY: 2075 2585.3443 3611.9016 5578.4876 10.7313 -90211.3173 2105.4373 0.0000 0.0000 0.0000 -76319.4152 0.0000 -76319.4152 -76319.4152 0.0000 -4473.8103 -4419.1321 329585.6008 -4473.8103 -4419.1321 LINE MINIMIZER BRACKET: DX 0.000656961 0.00131392 DU -0.644815 7.94665 DUDX -3160.85 1399.17 10593.3 PRESSURE: 2076 -4530.95 -87.5568 -67.5091 -87.5568 -4627.65 32.8834 -67.5091 32.8834 -4189.81 GPRESSURE: 2076 -4500.61 -86.4903 -66.9666 -90.7125 -4599.99 32.1108 -70.13 32.6001 -4163.63 ENERGY: 2076 2569.9399 3607.8629 5578.7853 10.3540 -90193.9485 2099.5547 0.0000 0.0000 0.0000 -76327.4517 0.0000 -76327.4517 -76327.4517 0.0000 -4449.4690 -4421.4096 329585.6008 -4449.4690 -4421.4096 LINE MINIMIZER BRACKET: DX 0.000463907 0.000193054 DU -0.734728 0.0899132 DUDX -3160.85 57.0106 1399.17 PRESSURE: 2077 -4530.44 -87.4059 -67.663 -87.4059 -4626.5 33.1936 -67.663 33.1936 -4189.7 GPRESSURE: 2077 -4500.95 -86.3461 -67.2096 -90.3905 -4599.64 32.444 -70.3857 32.8747 -4163.9 ENERGY: 2077 2569.6404 3607.8011 5578.7981 10.3470 -90193.4184 2099.3876 0.0000 0.0000 0.0000 -76327.4441 0.0000 -76327.4441 -76327.4441 0.0000 -4448.8830 -4421.4944 329585.6008 -4448.8830 -4421.4944 LINE MINIMIZER BRACKET: DX 4.63907e-05 0.000193054 DU -0.00759238 0.0899132 DUDX -265.342 57.0106 1399.17 PRESSURE: 2078 -4530.89 -87.5369 -67.5319 -87.5369 -4627.51 32.9258 -67.5319 32.9258 -4189.79 GPRESSURE: 2078 -4500.66 -86.4718 -67.0008 -90.671 -4599.95 32.156 -70.1657 32.6386 -4163.66 ENERGY: 2078 2569.9007 3607.8547 5578.7870 10.3531 -90193.8816 2099.5331 0.0000 0.0000 0.0000 -76327.4531 0.0000 -76327.4531 -76327.4531 0.0000 -4449.3945 -4421.4222 329585.6008 -4449.3945 -4421.4222 LINE MINIMIZER BRACKET: DX 4.03982e-05 5.99252e-06 DU -0.00898861 0.00139623 DUDX -265.342 15.4127 57.0106 PRESSURE: 2079 -4530.84 -87.5288 -67.5508 -87.5288 -4627.41 32.9576 -67.5508 32.9576 -4189.78 GPRESSURE: 2079 -4500.69 -86.4641 -67.0272 -90.6474 -4599.92 32.1901 -70.1931 32.6674 -4163.68 ENERGY: 2079 2569.8743 3607.8492 5578.7881 10.3525 -90193.8354 2099.5185 0.0000 0.0000 0.0000 -76327.4529 0.0000 -76327.4529 -76327.4529 0.0000 -4449.3433 -4421.4296 329585.6008 -4449.3433 -4421.4296 LINE MINIMIZER BRACKET: DX 4.03982e-06 5.99252e-06 DU -0.000191661 0.00139623 DUDX -12.6742 15.4127 57.0106 PRESSURE: 2080 -4530.88 -87.5351 -67.535 -87.5351 -4627.49 32.9289 -67.535 32.9289 -4189.79 GPRESSURE: 2080 -4500.66 -86.4698 -67.0048 -90.6673 -4599.94 32.1593 -70.1699 32.6412 -4163.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2569.8974 3607.8540 5578.7871 10.3530 -90193.8749 2099.5313 0.0000 0.0000 0.0000 -76327.4521 0.0000 -76327.4521 -76327.4521 0.0000 -4449.3870 -4421.4219 329585.6008 -4449.3870 -4421.4219 LINE MINIMIZER BRACKET: DX 4.95296e-07 5.99252e-06 DU -0.00105239 0.00139623 DUDX 11.9755 15.4127 57.0106 PRESSURE: 2081 -4530.89 -87.5369 -67.5319 -87.5369 -4627.51 32.9258 -67.5319 32.9258 -4189.79 GPRESSURE: 2081 -4500.66 -86.4718 -67.0008 -90.671 -4599.95 32.156 -70.1657 32.6386 -4163.66 ENERGY: 2081 2569.9007 3607.8547 5578.7870 10.3531 -90193.8816 2099.5331 0.0000 0.0000 0.0000 -76327.4531 0.0000 -76327.4531 -76327.4531 0.0000 -4449.3945 -4421.4222 329585.6008 -4449.3945 -4421.4222 LINE MINIMIZER REDUCING GRADIENT FROM 6785.03 TO 6.78503 PRESSURE: 2082 -4512.83 -85.201 -69.7858 -85.201 -4607.56 32.5289 -69.7858 32.5289 -4161.71 GPRESSURE: 2082 -4500.99 -83.0144 -66.9262 -89.1339 -4597.2 33.3505 -71.0404 33.049 -4154.51 ENERGY: 2082 2564.2006 3606.3284 5578.6030 10.2376 -90191.2954 2101.0138 0.0000 0.0000 0.0000 -76330.9120 0.0000 -76330.9120 -76330.9120 0.0000 -4427.3653 -4417.5698 329585.6008 -4427.3653 -4417.5698 PRESSURE: 2083 -4496.45 -82.9052 -72.0914 -82.9052 -4589.26 32.2084 -72.0914 32.2084 -4134.96 GPRESSURE: 2083 -4501.43 -79.609 -66.8834 -87.6343 -4594.48 34.6292 -71.9522 33.5312 -4145.31 ENERGY: 2083 2560.1359 3605.4755 5578.4638 10.1941 -90188.6520 2102.6374 0.0000 0.0000 0.0000 -76331.7452 0.0000 -76331.7452 -76331.7452 0.0000 -4406.8925 -4413.7391 329585.6008 -4406.8925 -4413.7391 PRESSURE: 2084 -4468.98 -78.3875 -76.5493 -78.3875 -4558.36 31.394 -76.5493 31.394 -4086.76 GPRESSURE: 2084 -4502.89 -72.8724 -66.6472 -84.6922 -4589.8 37.0214 -73.5929 34.3 -4127.97 ENERGY: 2084 2556.9192 3605.7891 5578.3188 10.3192 -90183.8566 2106.3381 0.0000 0.0000 0.0000 -76326.1722 0.0000 -76326.1722 -76326.1722 0.0000 -4371.3684 -4406.8862 329585.6008 -4371.3684 -4406.8862 LINE MINIMIZER BRACKET: DX 0.000688143 0.00137629 DU -0.833235 5.57303 DUDX -3176.95 436.974 7696.48 PRESSURE: 2085 -4498.51 -83.2107 -71.8005 -83.2107 -4591.52 32.2553 -71.8005 32.2553 -4138.41 GPRESSURE: 2085 -4501.34 -80.062 -66.9022 -87.8333 -4594.76 34.4651 -71.8464 33.4734 -4146.51 ENERGY: 2085 2560.5808 3605.5499 5578.4796 10.1958 -90188.9706 2102.4137 0.0000 0.0000 0.0000 -76331.7507 0.0000 -76331.7507 -76331.7507 0.0000 -4409.4765 -4414.2047 329585.6008 -4409.4765 -4414.2047 LINE MINIMIZER BRACKET: DX 0.000596901 9.12419e-05 DU -0.838714 0.00547947 DUDX -3176.95 -42.7078 436.974 PRESSURE: 2086 -4498.09 -83.1547 -71.8686 -83.1547 -4591.05 32.248 -71.8686 32.248 -4137.7 GPRESSURE: 2086 -4501.38 -79.9753 -66.9063 -87.7991 -4594.7 34.5013 -71.8762 33.4884 -4146.27 ENERGY: 2086 2560.4860 3605.5335 5578.4763 10.1953 -90188.9127 2102.4600 0.0000 0.0000 0.0000 -76331.7616 0.0000 -76331.7616 -76331.7616 0.0000 -4408.9470 -4414.1176 329585.6008 -4408.9470 -4414.1176 LINE MINIMIZER BRACKET: DX 1.896e-05 7.22819e-05 DU -0.0109057 0.0163852 DUDX -42.7078 56.9274 436.974 PRESSURE: 2087 -4498.13 -83.1616 -71.8607 -83.1616 -4591.09 32.2473 -71.8607 32.2473 -4137.77 GPRESSURE: 2087 -4501.38 -79.9853 -66.9049 -87.8041 -4594.71 34.4965 -71.8721 33.4855 -4146.29 ENERGY: 2087 2560.4954 3605.5351 5578.4766 10.1954 -90188.9170 2102.4554 0.0000 0.0000 0.0000 -76331.7591 0.0000 -76331.7591 -76331.7591 0.0000 -4408.9982 -4414.1246 329585.6008 -4408.9982 -4414.1246 LINE MINIMIZER BRACKET: DX 1.896e-06 7.22819e-05 DU -0.00247999 0.0163852 DUDX 46.9711 56.9274 436.974 PRESSURE: 2088 -4498.09 -83.1547 -71.8686 -83.1547 -4591.05 32.248 -71.8686 32.248 -4137.7 GPRESSURE: 2088 -4501.38 -79.9753 -66.9063 -87.7991 -4594.7 34.5013 -71.8762 33.4884 -4146.27 ENERGY: 2088 2560.4860 3605.5335 5578.4763 10.1953 -90188.9127 2102.4600 0.0000 0.0000 0.0000 -76331.7616 0.0000 -76331.7616 -76331.7616 0.0000 -4408.9470 -4414.1176 329585.6008 -4408.9470 -4414.1176 LINE MINIMIZER REDUCING GRADIENT FROM 7495.08 TO 7.49508 PRESSURE: 2089 -4484.56 -83.1641 -69.6608 -83.1641 -4575.08 35.4247 -69.6608 35.4247 -4142.93 GPRESSURE: 2089 -4494.35 -79.2374 -64.6185 -87.2713 -4586.83 36.3148 -68.9805 37.2839 -4153.4 ENERGY: 2089 2558.2398 3605.2098 5578.4304 10.0584 -90191.3859 2104.3418 0.0000 0.0000 0.0000 -76335.1058 0.0000 -76335.1058 -76335.1058 0.0000 -4400.8598 -4411.5273 329585.6008 -4400.8598 -4411.5273 PRESSURE: 2090 -4472.85 -83.1748 -67.5909 -83.1748 -4561.03 38.6277 -67.5909 38.6277 -4150.02 GPRESSURE: 2090 -4487.46 -78.5203 -62.4343 -86.7486 -4579.11 38.1889 -66.1756 41.1384 -4160.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2558.1428 3605.5802 5578.4198 9.9767 -90193.9123 2106.3741 0.0000 0.0000 0.0000 -76335.4187 0.0000 -76335.4187 -76335.4187 0.0000 -4394.6329 -4409.1414 329585.6008 -4394.6329 -4409.1414 PRESSURE: 2091 -4455.55 -83.136 -63.5916 -83.136 -4538.66 44.6969 -63.5916 44.6969 -4169.82 GPRESSURE: 2091 -4474.75 -77.0891 -58.0535 -85.6522 -4564.11 41.6829 -60.564 48.5619 -4176.82 ENERGY: 2091 2564.4149 3608.4087 5578.5043 9.9831 -90199.3650 2110.9217 0.0000 0.0000 0.0000 -76327.1324 0.0000 -76327.1324 -76327.1324 0.0000 -4388.0116 -4405.2253 329585.6008 -4388.0116 -4405.2253 LINE MINIMIZER BRACKET: DX 0.000642577 0.00128515 DU -0.312986 8.28635 DUDX -2849.25 1815.3 11220 PRESSURE: 2092 -4477.17 -83.1802 -68.3819 -83.1802 -4566.31 37.4092 -68.3819 37.4092 -4146.93 GPRESSURE: 2092 -4490.08 -78.8107 -63.2758 -86.9621 -4582.1 37.4926 -67.2631 39.6628 -4157.81 ENERGY: 2092 2557.9242 3605.3512 5578.4198 10.0023 -90192.8577 2105.5545 0.0000 0.0000 0.0000 -76335.6058 0.0000 -76335.6058 -76335.6058 0.0000 -4396.8046 -4409.9974 329585.6008 -4396.8046 -4409.9974 LINE MINIMIZER BRACKET: DX 0.000389258 0.000253318 DU -0.500048 0.187062 DUDX -2849.25 -26.1706 1815.3 PRESSURE: 2093 -4476.74 -83.1629 -68.3017 -83.1629 -4565.78 37.5397 -68.3017 37.5397 -4147.25 GPRESSURE: 2093 -4489.83 -78.7641 -63.1908 -86.924 -4581.82 37.5695 -67.1533 39.8213 -4158.13 ENERGY: 2093 2557.9310 3605.3692 5578.4195 9.9993 -90192.9742 2105.6353 0.0000 0.0000 0.0000 -76335.6198 0.0000 -76335.6198 -76335.6198 0.0000 -4396.5879 -4409.9235 329585.6008 -4396.5879 -4409.9235 LINE MINIMIZER BRACKET: DX 2.53318e-05 0.000227986 DU -0.0139481 0.20101 DUDX -26.1706 157.804 1815.3 PRESSURE: 2094 -4476.79 -83.1648 -68.3102 -83.1648 -4565.84 37.524 -68.3102 37.524 -4147.21 GPRESSURE: 2094 -4489.86 -78.7693 -63.1997 -86.9282 -4581.85 37.5598 -67.1647 39.8027 -4158.09 ENERGY: 2094 2557.9301 3605.3672 5578.4196 9.9997 -90192.9604 2105.6263 0.0000 0.0000 0.0000 -76335.6177 0.0000 -76335.6177 -76335.6177 0.0000 -4396.6109 -4409.9307 329585.6008 -4396.6109 -4409.9307 LINE MINIMIZER BRACKET: DX 2.82139e-06 0.000227986 DU -0.00210117 0.20101 DUDX 137.328 157.804 1815.3 PRESSURE: 2095 -4476.74 -83.1629 -68.3017 -83.1629 -4565.78 37.5397 -68.3017 37.5397 -4147.25 GPRESSURE: 2095 -4489.83 -78.7641 -63.1908 -86.924 -4581.82 37.5695 -67.1533 39.8213 -4158.13 ENERGY: 2095 2557.9310 3605.3692 5578.4195 9.9993 -90192.9742 2105.6353 0.0000 0.0000 0.0000 -76335.6198 0.0000 -76335.6198 -76335.6198 0.0000 -4396.5879 -4409.9235 329585.6008 -4396.5879 -4409.9235 LINE MINIMIZER REDUCING GRADIENT FROM 8554.88 TO 8.55488 PRESSURE: 2096 -4486.87 -85.0744 -67.4343 -85.0744 -4582.8 37.1534 -67.4343 37.1534 -4149.04 GPRESSURE: 2096 -4488.37 -80.9417 -63.025 -89.1901 -4587.42 34.8874 -65.8362 39.7452 -4148.22 ENERGY: 2096 2562.4162 3606.1041 5578.3507 9.8318 -90203.7430 2107.8046 0.0000 0.0000 0.0000 -76339.2357 0.0000 -76339.2357 -76339.2357 0.0000 -4406.2335 -4408.0025 329585.6008 -4406.2335 -4408.0025 PRESSURE: 2097 -4499.41 -87.0207 -66.6394 -87.0207 -4601.94 36.6694 -66.6394 36.6694 -4152.85 GPRESSURE: 2097 -4487.36 -83.1765 -62.867 -91.4972 -4593.12 32.1268 -64.5395 39.5911 -4138.57 ENERGY: 2097 2568.9993 3607.5840 5578.3290 9.7172 -90214.6660 2110.1521 0.0000 0.0000 0.0000 -76339.8844 0.0000 -76339.8844 -76339.8844 0.0000 -4418.0648 -4406.3524 329585.6008 -4418.0648 -4406.3524 PRESSURE: 2098 -4530.69 -91.0079 -65.0696 -91.0079 -4646.79 35.6409 -65.0696 35.6409 -4166.17 GPRESSURE: 2098 -4485.7 -87.8602 -62.3957 -96.2334 -4605 26.5624 -61.7995 39.268 -4119.7 ENERGY: 2098 2588.4801 3612.7826 5578.4193 9.6445 -90236.6643 2115.4243 0.0000 0.0000 0.0000 -76331.9135 0.0000 -76331.9135 -76331.9135 0.0000 -4447.8826 -4403.4662 329585.6008 -4447.8826 -4403.4662 LINE MINIMIZER BRACKET: DX 0.000593278 0.00118656 DU -0.648778 7.97096 DUDX -3492.19 1588.17 11832 PRESSURE: 2099 -4495.44 -86.4768 -66.876 -86.4768 -4596 36.8136 -66.876 36.8136 -4151.49 GPRESSURE: 2099 -4487.61 -82.5414 -62.9209 -90.8447 -4591.38 32.9443 -64.9269 39.635 -4141.39 ENERGY: 2099 2566.8311 3607.0681 5578.3306 9.7457 -90211.3967 2109.4378 0.0000 0.0000 0.0000 -76339.9835 0.0000 -76339.9835 -76339.9835 0.0000 -4414.3123 -4406.7919 329585.6008 -4414.3123 -4406.7919 LINE MINIMIZER BRACKET: DX 0.000417602 0.000175676 DU -0.747811 0.0990338 DUDX -3492.19 81.1586 1588.17 PRESSURE: 2100 -4494.54 -86.338 -66.9134 -86.338 -4594.61 36.8655 -66.9134 36.8655 -4151.2 GPRESSURE: 2100 -4487.68 -82.3824 -62.915 -90.6824 -4590.96 33.1557 -64.9974 39.6639 -4142.06 TIMING: 2100 CPU: 819.661, 0.38465/step Wall: 819.661, 0.38465/step, 0.20301 hours remaining, 2553.117188 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 2566.3428 3606.9550 5578.3316 9.7531 -90210.6211 2109.2704 0.0000 0.0000 0.0000 -76339.9681 0.0000 -76339.9681 -76339.9681 0.0000 -4413.4478 -4406.8985 329585.6008 -4413.4478 -4406.8985 LINE MINIMIZER BRACKET: DX 4.17602e-05 0.000175676 DU -0.015335 0.0990338 DUDX -276.828 81.1586 1588.17 PRESSURE: 2101 -4495.35 -86.4617 -66.8738 -86.4617 -4595.86 36.8201 -66.8738 36.8201 -4151.47 GPRESSURE: 2101 -4487.62 -82.5241 -62.9145 -90.8278 -4591.34 32.9667 -64.9284 39.639 -4141.46 ENERGY: 2101 2566.7818 3607.0566 5578.3307 9.7464 -90211.3219 2109.4210 0.0000 0.0000 0.0000 -76339.9853 0.0000 -76339.9853 -76339.9853 0.0000 -4414.2285 -4406.8058 329585.6008 -4414.2285 -4406.8058 LINE MINIMIZER BRACKET: DX 3.75842e-05 4.17602e-06 DU -0.0171977 0.00186274 DUDX -276.828 45.3134 81.1586 PRESSURE: 2102 -4495.27 -86.4472 -66.8771 -86.4472 -4595.74 36.8269 -66.8771 36.8269 -4151.44 GPRESSURE: 2102 -4487.63 -82.5076 -62.9138 -90.8109 -4591.3 32.9877 -64.9343 39.6438 -4141.51 ENERGY: 2102 2566.7375 3607.0463 5578.3308 9.7471 -90211.2509 2109.4060 0.0000 0.0000 0.0000 -76339.9833 0.0000 -76339.9833 -76339.9833 0.0000 -4414.1490 -4406.8139 329585.6008 -4414.1490 -4406.8139 LINE MINIMIZER BRACKET: DX 3.75842e-06 4.17602e-06 DU -0.0020667 0.00186274 DUDX 13.1943 45.3134 81.1586 PRESSURE: 2103 -4495.35 -86.4617 -66.8738 -86.4617 -4595.86 36.8201 -66.8738 36.8201 -4151.47 GPRESSURE: 2103 -4487.62 -82.5241 -62.9145 -90.8278 -4591.34 32.9667 -64.9284 39.639 -4141.46 ENERGY: 2103 2566.7818 3607.0566 5578.3307 9.7464 -90211.3219 2109.4210 0.0000 0.0000 0.0000 -76339.9853 0.0000 -76339.9853 -76339.9853 0.0000 -4414.2285 -4406.8058 329585.6008 -4414.2285 -4406.8058 LINE MINIMIZER REDUCING GRADIENT FROM 7004.24 TO 7.00424 PRESSURE: 2104 -4500.17 -83.9307 -70.5814 -83.9307 -4596.05 39.1299 -70.5814 39.1299 -4152.16 GPRESSURE: 2104 -4490.54 -81.0271 -66.8285 -90.428 -4585.09 36.6007 -68.191 42.8637 -4137.99 ENERGY: 2104 2568.3439 3607.0336 5578.0880 9.6961 -90217.8188 2111.2794 0.0000 0.0000 0.0000 -76343.3778 0.0000 -76343.3778 -76343.3778 0.0000 -4416.1271 -4404.5385 329585.6008 -4416.1271 -4404.5385 PRESSURE: 2105 -4506.71 -81.4252 -74.287 -81.4252 -4597.97 41.4066 -74.287 41.4066 -4154.45 GPRESSURE: 2105 -4493.58 -79.5735 -70.7126 -90.0663 -4578.96 40.2152 -71.4184 46.0645 -4134.7 ENERGY: 2105 2571.6188 3607.6181 5577.8825 9.7028 -90224.3744 2113.2847 0.0000 0.0000 0.0000 -76344.2676 0.0000 -76344.2676 -76344.2676 0.0000 -4419.7107 -4402.4126 329585.6008 -4419.7107 -4402.4126 PRESSURE: 2106 -4525.12 -76.1916 -81.8918 -76.1916 -4607.04 46.0189 -81.8918 46.0189 -4163.71 GPRESSURE: 2106 -4500.16 -76.5082 -78.5608 -89.1556 -4567.07 47.5116 -77.9525 52.549 -4128.54 ENERGY: 2106 2583.3164 3610.6115 5577.5798 9.8857 -90237.7073 2117.7680 0.0000 0.0000 0.0000 -76338.5460 0.0000 -76338.5460 -76338.5460 0.0000 -4431.9552 -4398.5938 329585.6008 -4431.9552 -4398.5938 LINE MINIMIZER BRACKET: DX 0.00065458 0.00130916 DU -0.889756 5.72154 DUDX -3225.09 564.411 8194.33 PRESSURE: 2107 -4505.62 -81.7812 -73.7356 -81.7812 -4597.54 41.0755 -73.7356 41.0755 -4153.98 GPRESSURE: 2107 -4493.11 -79.7747 -70.1366 -90.1082 -4579.81 39.6861 -70.9378 45.5964 -4135.14 ENERGY: 2107 2571.0311 3607.4943 5577.9103 9.6983 -90223.3823 2112.9811 0.0000 0.0000 0.0000 -76344.2673 0.0000 -76344.2673 -76344.2673 0.0000 -4419.0486 -4402.6858 329585.6008 -4419.0486 -4402.6858 LINE MINIMIZER BRACKET: DX 9.6027e-05 0.00130916 DU -0.000274136 5.72154 DUDX 7.57791 564.411 8194.33 PRESSURE: 2108 -4506.71 -81.4252 -74.287 -81.4252 -4597.97 41.4066 -74.287 41.4066 -4154.45 GPRESSURE: 2108 -4493.58 -79.5735 -70.7126 -90.0663 -4578.96 40.2152 -71.4184 46.0645 -4134.7 ENERGY: 2108 2571.6188 3607.6181 5577.8825 9.7028 -90224.3744 2113.2847 0.0000 0.0000 0.0000 -76344.2676 0.0000 -76344.2676 -76344.2676 0.0000 -4419.7107 -4402.4126 329585.6008 -4419.7107 -4402.4126 LINE MINIMIZER REDUCING GRADIENT FROM 7368.41 TO 7.36841 PRESSURE: 2109 -4486.1 -81.6401 -71.5522 -81.6401 -4585.22 39.1914 -71.5522 39.1914 -4156.95 GPRESSURE: 2109 -4484.93 -79.813 -68.4718 -90.5123 -4577.54 39.4281 -68.7186 45.1562 -4145.69 ENERGY: 2109 2566.4709 3606.6307 5577.6691 9.7830 -90222.7449 2114.9371 0.0000 0.0000 0.0000 -76347.2541 0.0000 -76347.2541 -76347.2541 0.0000 -4409.4235 -4402.7168 329585.6008 -4409.4235 -4402.7168 PRESSURE: 2110 -4467.36 -81.7823 -68.8076 -81.7823 -4574.45 36.9865 -68.8076 36.9865 -4161.35 GPRESSURE: 2110 -4476.42 -80.0198 -66.1993 -90.9321 -4576.33 38.6489 -65.9825 44.2459 -4157.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2563.5169 3606.2673 5577.4873 9.9133 -90221.2107 2116.7519 0.0000 0.0000 0.0000 -76347.2740 0.0000 -76347.2740 -76347.2740 0.0000 -4401.0534 -4403.2631 329585.6008 -4401.0534 -4403.2631 PRESSURE: 2111 -4435.63 -82.2263 -63.1541 -82.2263 -4558.7 32.5335 -63.1541 32.5335 -4175.89 GPRESSURE: 2111 -4460.08 -80.7536 -61.42 -92.0528 -4574.43 37.0016 -60.2446 42.3037 -4180.75 ENERGY: 2111 2564.2112 3607.4172 5577.2177 10.3275 -90218.4656 2120.9093 0.0000 0.0000 0.0000 -76338.3827 0.0000 -76338.3827 -76338.3827 0.0000 -4390.0719 -4405.0897 329585.6008 -4390.0719 -4405.0897 LINE MINIMIZER BRACKET: DX 0.000605199 0.0012104 DU -0.0199495 8.89137 DUDX -2480.36 2431.67 12352.1 PRESSURE: 2112 -4476.42 -81.7051 -70.1557 -81.7051 -4579.55 38.0661 -70.1557 38.0661 -4158.97 GPRESSURE: 2112 -4480.65 -79.9046 -67.3175 -90.7138 -4576.93 39.0267 -67.331 44.6925 -4151.43 ENERGY: 2112 2564.6997 3606.3685 5577.5730 9.8427 -90221.9876 2115.8357 0.0000 0.0000 0.0000 -76347.6679 0.0000 -76347.6679 -76347.6679 0.0000 -4404.9809 -4403.0027 329585.6008 -4404.9809 -4403.0027 LINE MINIMIZER BRACKET: DX 0.000306647 0.000298552 DU -0.413837 0.393888 DUDX -2480.36 4.88637 2431.67 LINE MINIMIZER REDUCING GRADIENT FROM 7968.67 TO 7.96867 PRESSURE: 2113 -4466.49 -82.6042 -68.3289 -82.6042 -4567.89 35.9459 -68.3289 35.9459 -4142.56 GPRESSURE: 2113 -4477.93 -79.2001 -66.3821 -88.6851 -4575.94 36.0494 -66.504 42.0637 -4147.63 ENERGY: 2113 2560.2687 3605.4380 5577.3732 9.8702 -90221.1037 2117.0492 0.0000 0.0000 0.0000 -76351.1044 0.0000 -76351.1044 -76351.1044 0.0000 -4392.3133 -4400.5006 329585.6008 -4392.3133 -4400.5006 PRESSURE: 2114 -4458.56 -83.5107 -66.5314 -83.5107 -4558.14 33.744 -66.5314 33.744 -4128.03 GPRESSURE: 2114 -4475.49 -78.558 -65.4535 -86.7039 -4575.09 32.9853 -65.6872 39.3485 -4144.15 ENERGY: 2114 2557.5988 3605.2564 5577.2056 9.9309 -90220.3562 2118.4301 0.0000 0.0000 0.0000 -76351.9344 0.0000 -76351.9344 -76351.9344 0.0000 -4381.5785 -4398.2404 329585.6008 -4381.5785 -4398.2404 PRESSURE: 2115 -4448.39 -85.2691 -62.9847 -85.2691 -4544.45 29.183 -62.9847 29.183 -4104.49 GPRESSURE: 2115 -4471.09 -77.3935 -63.5572 -82.818 -4573.84 26.6817 -64.0337 33.7362 -4137.95 ENERGY: 2115 2557.5662 3607.1382 5576.9674 10.1503 -90219.1875 2121.7347 0.0000 0.0000 0.0000 -76345.6307 0.0000 -76345.6307 -76345.6307 0.0000 -4365.7764 -4394.2919 329585.6008 -4365.7764 -4394.2919 LINE MINIMIZER BRACKET: DX 0.000601697 0.00120339 DU -0.829993 6.30378 DUDX -3569.5 850.353 9779.44 PRESSURE: 2116 -4459.88 -83.3178 -66.8835 -83.3178 -4559.85 34.1979 -66.8835 34.1979 -4130.62 GPRESSURE: 2116 -4475.89 -78.6576 -65.6434 -87.0569 -4575.24 33.6061 -65.8559 39.8992 -4144.75 ENERGY: 2116 2557.9718 3605.2333 5577.2351 9.9168 -90220.4665 2118.1534 0.0000 0.0000 0.0000 -76351.9562 0.0000 -76351.9562 -76351.9562 0.0000 -4383.4512 -4398.6291 329585.6008 -4383.4512 -4398.6291 LINE MINIMIZER BRACKET: DX 0.000486964 0.000114732 DU -0.851781 0.0217884 DUDX -3569.5 5.84471 850.353 LINE MINIMIZER REDUCING GRADIENT FROM 6723.02 TO 6.72302 PRESSURE: 2117 -4478.08 -81.9785 -67.2164 -81.9785 -4574.6 37.9568 -67.2164 37.9568 -4140.47 GPRESSURE: 2117 -4479.03 -76.2177 -67.7353 -82.3015 -4576.22 35.8932 -67.622 41.3454 -4143.47 ENERGY: 2117 2562.3544 3606.0852 5576.9634 9.8569 -90230.2761 2119.8018 0.0000 0.0000 0.0000 -76355.2145 0.0000 -76355.2145 -76355.2145 0.0000 -4397.7174 -4399.5760 329585.6008 -4397.7174 -4399.5760 PRESSURE: 2118 -4497.82 -80.5112 -67.6079 -80.5112 -4590.84 41.6276 -67.6079 41.6276 -4151.88 GPRESSURE: 2118 -4482.25 -73.7034 -69.838 -77.4527 -4577.2 38.1129 -69.4055 42.7245 -4142.43 ENERGY: 2118 2568.3168 3607.5201 5576.7298 9.8479 -90240.1110 2121.5959 0.0000 0.0000 0.0000 -76356.1005 0.0000 -76356.1005 -76356.1005 0.0000 -4413.5174 -4400.6277 329585.6008 -4413.5174 -4400.6277 PRESSURE: 2119 -4542.26 -77.5336 -68.5128 -77.5336 -4628.05 48.9327 -68.5128 48.9327 -4179.17 GPRESSURE: 2119 -4489.35 -68.7823 -74.0237 -67.8366 -4579.34 42.5578 -72.9435 45.4911 -4140.71 ENERGY: 2119 2584.9962 3612.1394 5576.3792 9.9829 -90259.9712 2125.6534 0.0000 0.0000 0.0000 -76350.8201 0.0000 -76350.8201 -76350.8201 0.0000 -4449.8258 -4403.1362 329585.6008 -4449.8258 -4403.1362 LINE MINIMIZER BRACKET: DX 0.000646759 0.00129352 DU -0.885973 5.28043 DUDX -3139.86 459.909 7725.17 PRESSURE: 2120 -4495.22 -80.7104 -67.5633 -80.7104 -4588.7 41.1603 -67.5633 41.1603 -4150.41 GPRESSURE: 2120 -4481.8 -74.0319 -69.5817 -78.0749 -4577.06 37.8261 -69.1907 42.5453 -4142.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2567.4806 3607.3077 5576.7571 9.8462 -90238.8671 2121.3622 0.0000 0.0000 0.0000 -76356.1134 0.0000 -76356.1134 -76356.1134 0.0000 -4411.4402 -4400.4825 329585.6008 -4411.4402 -4400.4825 LINE MINIMIZER BRACKET: DX 0.000565479 8.12806e-05 DU -0.898868 0.0128945 DUDX -3139.86 6.44108 459.909 LINE MINIMIZER REDUCING GRADIENT FROM 6700.82 TO 6.70082 PRESSURE: 2121 -4505.41 -79.7048 -64.988 -79.7048 -4602.68 39.8074 -64.988 39.8074 -4169 GPRESSURE: 2121 -4485.18 -73.8645 -67.5751 -77.4536 -4582.75 35.4195 -67.5562 40.0752 -4149.29 ENERGY: 2121 2569.5979 3608.7108 5576.6031 9.8478 -90246.8007 2122.8977 0.0000 0.0000 0.0000 -76359.1434 0.0000 -76359.1434 -76359.1434 0.0000 -4425.6983 -4405.7379 329585.6008 -4425.6983 -4405.7379 PRESSURE: 2122 -4517.06 -78.7788 -62.4489 -78.7788 -4618.24 38.4972 -62.4489 38.4972 -4189.09 GPRESSURE: 2122 -4488.59 -73.8153 -65.539 -76.9369 -4588.57 33.0701 -65.9046 37.6547 -4156.15 ENERGY: 2122 2573.4824 3610.7500 5576.4949 9.9011 -90254.7253 2124.5787 0.0000 0.0000 0.0000 -76359.5182 0.0000 -76359.5182 -76359.5182 0.0000 -4441.4635 -4411.1032 329585.6008 -4441.4635 -4411.1032 PRESSURE: 2123 -4545.24 -76.9628 -57.5241 -76.9628 -4654.54 35.9016 -57.5241 35.9016 -4234.03 GPRESSURE: 2123 -4496.07 -73.8794 -61.4199 -76.0253 -4601.01 28.4265 -62.5765 32.8935 -4170.7 ENERGY: 2123 2586.5585 3616.7405 5576.4258 10.1678 -90270.9300 2128.4097 0.0000 0.0000 0.0000 -76352.6277 0.0000 -76352.6277 -76352.6277 0.0000 -4477.9361 -4422.5926 329585.6008 -4477.9361 -4422.5926 LINE MINIMIZER BRACKET: DX 0.000637404 0.00127481 DU -0.374802 6.89053 DUDX -2678.45 1364.02 9524.95 PRESSURE: 2124 -4512.8 -79.096 -63.345 -79.096 -4612.63 38.9816 -63.345 38.9816 -4181.85 GPRESSURE: 2124 -4487.36 -73.8228 -66.2654 -77.1088 -4586.53 33.915 -66.4952 38.523 -4153.68 ENERGY: 2124 2571.9244 3609.9652 5576.5274 9.8765 -90251.9359 2123.9744 0.0000 0.0000 0.0000 -76359.6681 0.0000 -76359.6681 -76359.6681 0.0000 -4435.7591 -4409.1919 329585.6008 -4435.7591 -4409.1919 LINE MINIMIZER BRACKET: DX 0.000414705 0.000222699 DU -0.524744 0.149941 DUDX -2678.45 -50.8035 1364.02 PRESSURE: 2125 -4513.22 -79.0595 -63.256 -79.0595 -4613.18 38.9247 -63.256 38.9247 -4182.57 GPRESSURE: 2125 -4487.49 -73.8176 -66.1926 -77.0849 -4586.73 33.8217 -66.4362 38.4271 -4153.93 ENERGY: 2125 2572.0705 3610.0402 5576.5239 9.8787 -90252.2159 2124.0340 0.0000 0.0000 0.0000 -76359.6687 0.0000 -76359.6687 -76359.6687 0.0000 -4436.3224 -4409.3841 329585.6008 -4436.3224 -4409.3841 LINE MINIMIZER BRACKET: DX 2.22699e-05 0.000200429 DU -0.00060758 0.150549 DUDX -50.8035 90.479 1364.02 PRESSURE: 2126 -4513.06 -79.0775 -63.2926 -79.0775 -4612.96 38.9488 -63.2926 38.9488 -4182.29 GPRESSURE: 2126 -4487.44 -73.8232 -66.2229 -77.0988 -4586.64 33.8598 -66.4617 38.4661 -4153.83 ENERGY: 2126 2572.0141 3610.0113 5576.5252 9.8778 -90252.1053 2124.0110 0.0000 0.0000 0.0000 -76359.6658 0.0000 -76359.6658 -76359.6658 0.0000 -4436.1021 -4409.3064 329585.6008 -4436.1021 -4409.3064 LINE MINIMIZER BRACKET: DX 8.55524e-06 0.000200429 DU -0.00292551 0.150549 DUDX 36.2276 90.479 1364.02 PRESSURE: 2127 -4513.22 -79.0595 -63.256 -79.0595 -4613.18 38.9247 -63.256 38.9247 -4182.57 GPRESSURE: 2127 -4487.49 -73.8176 -66.1926 -77.0849 -4586.73 33.8217 -66.4362 38.4271 -4153.93 ENERGY: 2127 2572.0705 3610.0402 5576.5239 9.8787 -90252.2159 2124.0340 0.0000 0.0000 0.0000 -76359.6687 0.0000 -76359.6687 -76359.6687 0.0000 -4436.3224 -4409.3841 329585.6008 -4436.3224 -4409.3841 LINE MINIMIZER REDUCING GRADIENT FROM 8395.13 TO 8.39513 PRESSURE: 2128 -4501.71 -80.7983 -63.7968 -80.7983 -4597.14 37.5177 -63.7968 37.5177 -4164.37 GPRESSURE: 2128 -4487.01 -77.0134 -65.6049 -81.5208 -4579.52 32.4497 -66.104 37.4664 -4143.69 ENERGY: 2128 2568.6565 3610.0294 5576.4518 9.9052 -90253.3195 2125.2011 0.0000 0.0000 0.0000 -76363.0756 0.0000 -76363.0756 -76363.0756 0.0000 -4421.0777 -4403.4070 329585.6008 -4421.0777 -4403.4070 PRESSURE: 2129 -4492.11 -82.5751 -64.3603 -82.5751 -4582.96 36.2307 -64.3603 36.2307 -4148.07 GPRESSURE: 2129 -4486.69 -80.284 -64.9848 -86.0208 -4572.4 31.1908 -65.7285 36.6172 -4133.66 ENERGY: 2129 2567.0952 3610.6394 5576.4195 9.9765 -90254.4684 2126.5640 0.0000 0.0000 0.0000 -76363.7738 0.0000 -76363.7738 -76363.7738 0.0000 -4407.7146 -4397.5837 329585.6008 -4407.7146 -4397.5837 PRESSURE: 2130 -4478.72 -86.2174 -65.4105 -86.2174 -4560.43 33.5635 -65.4105 33.5635 -4121.26 GPRESSURE: 2130 -4486.56 -87.0448 -63.4957 -95.1836 -4558.68 28.547 -64.7018 34.7403 -4114.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2569.5443 3613.7220 5576.4767 10.2504 -90257.0792 2129.9263 0.0000 0.0000 0.0000 -76357.1596 0.0000 -76357.1596 -76357.1596 0.0000 -4386.8022 -4386.5218 329585.6008 -4386.8022 -4386.5218 LINE MINIMIZER BRACKET: DX 0.000560695 0.00112139 DU -0.69828 6.61425 DUDX -3664.48 1090.55 10699.9 PRESSURE: 2131 -4494.19 -82.1733 -64.2485 -82.1733 -4586.17 36.5618 -64.2485 36.5618 -4151.74 GPRESSURE: 2131 -4486.75 -79.5331 -65.1527 -84.9823 -4574.12 31.5187 -65.8411 36.8497 -4136.01 ENERGY: 2131 2567.2938 3610.4415 5576.4234 9.9559 -90254.2242 2126.2277 0.0000 0.0000 0.0000 -76363.8820 0.0000 -76363.8820 -76363.8820 0.0000 -4410.6990 -4398.9623 329585.6008 -4410.6990 -4398.9623 LINE MINIMIZER BRACKET: DX 0.000429812 0.000130883 DU -0.80639 0.108111 DUDX -3664.48 -21.721 1090.55 PRESSURE: 2132 -4493.96 -82.2134 -64.2544 -82.2134 -4585.84 36.5251 -64.2544 36.5251 -4151.39 GPRESSURE: 2132 -4486.73 -79.6082 -65.1311 -85.086 -4573.95 31.4823 -65.8251 36.8229 -4135.8 ENERGY: 2132 2567.2694 3610.4597 5576.4229 9.9578 -90254.2497 2126.2608 0.0000 0.0000 0.0000 -76363.8789 0.0000 -76363.8789 -76363.8789 0.0000 -4410.3973 -4398.8255 329585.6008 -4410.3973 -4398.8255 LINE MINIMIZER BRACKET: DX 0.000429812 1.30883e-05 DU -0.80639 0.00301643 DUDX -3664.48 -21.721 89.3474 PRESSURE: 2133 -4494.16 -82.1737 -64.2539 -82.1737 -4586.14 36.5569 -64.2539 36.5569 -4151.7 GPRESSURE: 2133 -4486.75 -79.537 -65.1555 -84.989 -4574.1 31.5134 -65.8444 36.8457 -4135.99 ENERGY: 2133 2567.2913 3610.4433 5576.4234 9.9561 -90254.2252 2126.2310 0.0000 0.0000 0.0000 -76363.8801 0.0000 -76363.8801 -76363.8801 0.0000 -4410.6670 -4398.9468 329585.6008 -4410.6670 -4398.9468 LINE MINIMIZER BRACKET: DX 0.000429812 1.30883e-06 DU -0.80639 0.00180826 DUDX -3664.48 -21.721 -10.6485 PRESSURE: 2134 -4494.19 -82.1733 -64.2485 -82.1733 -4586.17 36.5618 -64.2485 36.5618 -4151.74 GPRESSURE: 2134 -4486.75 -79.5331 -65.1527 -84.9823 -4574.12 31.5187 -65.8411 36.8497 -4136.01 ENERGY: 2134 2567.2938 3610.4415 5576.4234 9.9559 -90254.2242 2126.2277 0.0000 0.0000 0.0000 -76363.8820 0.0000 -76363.8820 -76363.8820 0.0000 -4410.6990 -4398.9623 329585.6008 -4410.6990 -4398.9623 LINE MINIMIZER REDUCING GRADIENT FROM 7828.32 TO 7.82832 PRESSURE: 2135 -4477.44 -82.3104 -67.6687 -82.3104 -4570.12 36.6829 -67.6687 36.6829 -4129.6 GPRESSURE: 2135 -4483.06 -80.1265 -67.8991 -85.8481 -4571.62 33.3859 -66.8425 38.4128 -4130.49 ENERGY: 2135 2562.7828 3609.0661 5576.2713 9.9906 -90253.0899 2127.7327 0.0000 0.0000 0.0000 -76367.2463 0.0000 -76367.2463 -76367.2463 0.0000 -4392.3861 -4395.0552 329585.6008 -4392.3861 -4395.0552 PRESSURE: 2136 -4462.34 -82.487 -71.1115 -82.487 -4555.81 36.8001 -71.1115 36.8001 -4109.32 GPRESSURE: 2136 -4479.37 -80.7905 -70.6132 -86.7935 -4569.18 35.27 -67.8022 39.9794 -4125.22 ENERGY: 2136 2559.9296 3608.2215 5576.1524 10.0629 -90252.0284 2129.4288 0.0000 0.0000 0.0000 -76368.2332 0.0000 -76368.2332 -76368.2332 0.0000 -4375.8234 -4391.2558 329585.6008 -4375.8234 -4391.2558 PRESSURE: 2137 -4437.56 -82.8777 -78.2441 -82.8777 -4532.65 36.806 -78.2441 36.806 -4073.66 GPRESSURE: 2137 -4472.48 -82.2766 -76.1053 -88.8152 -4564.68 38.8108 -69.7908 42.872 -4114.76 ENERGY: 2137 2559.2049 3608.1230 5576.0140 10.3200 -90250.1695 2133.4426 0.0000 0.0000 0.0000 -76363.0650 0.0000 -76363.0650 -76363.0650 0.0000 -4347.9599 -4383.9754 329585.6008 -4347.9599 -4383.9754 LINE MINIMIZER BRACKET: DX 0.000582268 0.00116454 DU -0.986834 5.16814 DUDX -3785.34 277.675 8486.95 PRESSURE: 2138 -4463.79 -82.4713 -70.7495 -82.4713 -4557.16 36.7801 -70.7495 36.7801 -4111.27 GPRESSURE: 2138 -4479.75 -80.7254 -70.3269 -86.6991 -4569.42 35.0725 -67.6907 39.8155 -4125.74 ENERGY: 2138 2560.1403 3608.2820 5576.1628 10.0540 -90252.1356 2129.2503 0.0000 0.0000 0.0000 -76368.2461 0.0000 -76368.2461 -76368.2461 0.0000 -4377.4063 -4391.6361 329585.6008 -4377.4063 -4391.6361 LINE MINIMIZER BRACKET: DX 0.000524041 5.82268e-05 DU -0.999786 0.0129518 DUDX -3785.34 -129.542 277.675 PRESSURE: 2139 -4463.53 -82.471 -70.8148 -82.471 -4556.9 36.781 -70.8148 36.781 -4110.9 GPRESSURE: 2139 -4479.69 -80.7347 -70.3788 -86.7136 -4569.37 35.1065 -67.7096 39.8422 -4125.64 ENERGY: 2139 2560.1003 3608.2705 5576.1609 10.0556 -90252.1146 2129.2830 0.0000 0.0000 0.0000 -76368.2443 0.0000 -76368.2443 -76368.2443 0.0000 -4377.1123 -4391.5649 329585.6008 -4377.1123 -4391.5649 LINE MINIMIZER BRACKET: DX 0.000524041 1.07149e-05 DU -0.999786 0.00180868 DUDX -3785.34 -129.542 -54.6219 PRESSURE: 2140 -4463.79 -82.4713 -70.7495 -82.4713 -4557.16 36.7801 -70.7495 36.7801 -4111.27 GPRESSURE: 2140 -4479.75 -80.7254 -70.3269 -86.6991 -4569.42 35.0725 -67.6907 39.8155 -4125.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2560.1403 3608.2820 5576.1628 10.0540 -90252.1356 2129.2503 0.0000 0.0000 0.0000 -76368.2461 0.0000 -76368.2461 -76368.2461 0.0000 -4377.4063 -4391.6361 329585.6008 -4377.4063 -4391.6361 LINE MINIMIZER REDUCING GRADIENT FROM 6949.64 TO 6.94964 PRESSURE: 2141 -4469.8 -80.5581 -70.8626 -80.5581 -4559.31 37.0263 -70.8626 37.0263 -4125.61 GPRESSURE: 2141 -4477.09 -78.0266 -70.9015 -83.8702 -4565.79 35.7372 -67.7245 40.2378 -4132.85 ENERGY: 2141 2562.0042 3608.7944 5575.8700 10.0815 -90259.2798 2131.2483 0.0000 0.0000 0.0000 -76371.2814 0.0000 -76371.2814 -76371.2814 0.0000 -4384.9057 -4391.9087 329585.6008 -4384.9057 -4391.9087 PRESSURE: 2142 -4477.46 -78.5924 -70.9249 -78.5924 -4563.05 37.1935 -70.9249 37.1935 -4141.5 GPRESSURE: 2142 -4474.62 -75.3236 -71.3995 -81.0144 -4562.29 36.3442 -67.6746 40.598 -4140.09 ENERGY: 2142 2565.5133 3609.8622 5575.6153 10.1637 -90266.5148 2133.4185 0.0000 0.0000 0.0000 -76371.9417 0.0000 -76371.9417 -76371.9417 0.0000 -4393.9997 -4392.3335 329585.6008 -4393.9997 -4392.3335 PRESSURE: 2143 -4497.43 -74.4669 -70.9561 -74.4669 -4574.97 37.305 -70.9561 37.305 -4178.23 GPRESSURE: 2143 -4470 -69.8339 -72.2212 -75.2087 -4555.41 37.381 -67.3813 41.1452 -4155.26 ENERGY: 2143 2577.4822 3613.6649 5575.2213 10.4957 -90281.2076 2138.3176 0.0000 0.0000 0.0000 -76366.0259 0.0000 -76366.0259 -76366.0259 0.0000 -4416.8779 -4393.5546 329585.6008 -4416.8779 -4393.5546 LINE MINIMIZER BRACKET: DX 0.000614031 0.00122806 DU -0.660318 5.91585 DUDX -3080.58 811.073 8680.13 PRESSURE: 2144 -4475.68 -79.0306 -70.8855 -79.0306 -4562.1 37.1538 -70.8855 37.1538 -4137.88 GPRESSURE: 2144 -4475.14 -75.9175 -71.2711 -81.6431 -4563.02 36.2084 -67.6614 40.5159 -4138.45 ENERGY: 2144 2564.6200 3609.5858 5575.6668 10.1414 -90264.9286 2132.9369 0.0000 0.0000 0.0000 -76371.9777 0.0000 -76371.9777 -76371.9777 0.0000 -4391.8835 -4392.2025 329585.6008 -4391.8835 -4392.2025 LINE MINIMIZER BRACKET: DX 0.000482031 0.000132 DU -0.696287 0.0359691 DUDX -3080.58 -27.6703 811.073 PRESSURE: 2145 -4475.86 -78.9829 -70.8889 -78.9829 -4562.18 37.1522 -70.8889 37.1522 -4138.24 GPRESSURE: 2145 -4475.1 -75.8538 -71.2837 -81.5763 -4562.94 36.2161 -67.6624 40.5188 -4138.61 ENERGY: 2145 2564.7059 3609.6123 5575.6616 10.1435 -90265.0882 2132.9847 0.0000 0.0000 0.0000 -76371.9802 0.0000 -76371.9802 -76371.9802 0.0000 -4392.0930 -4392.2163 329585.6008 -4392.0930 -4392.2163 LINE MINIMIZER BRACKET: DX 1.32e-05 0.0001188 DU -0.00245832 0.0384274 DUDX -27.6703 56.1452 811.073 PRESSURE: 2146 -4475.84 -78.9884 -70.8874 -78.9884 -4562.17 37.1535 -70.8874 37.1535 -4138.19 GPRESSURE: 2146 -4475.1 -75.8609 -71.2811 -81.5841 -4562.94 36.2165 -67.6609 40.5195 -4138.59 ENERGY: 2146 2564.6959 3609.6092 5575.6622 10.1433 -90265.0687 2132.9792 0.0000 0.0000 0.0000 -76371.9790 0.0000 -76371.9790 -76371.9790 0.0000 -4392.0677 -4392.2138 329585.6008 -4392.0677 -4392.2138 LINE MINIMIZER BRACKET: DX 1.52882e-06 0.0001188 DU -0.00117547 0.0384274 DUDX 46.4462 56.1452 811.073 PRESSURE: 2147 -4475.86 -78.9829 -70.8889 -78.9829 -4562.18 37.1522 -70.8889 37.1522 -4138.24 GPRESSURE: 2147 -4475.1 -75.8538 -71.2837 -81.5763 -4562.94 36.2161 -67.6624 40.5188 -4138.61 ENERGY: 2147 2564.7059 3609.6123 5575.6616 10.1435 -90265.0882 2132.9847 0.0000 0.0000 0.0000 -76371.9802 0.0000 -76371.9802 -76371.9802 0.0000 -4392.0930 -4392.2163 329585.6008 -4392.0930 -4392.2163 LINE MINIMIZER REDUCING GRADIENT FROM 7697.6 TO 7.6976 PRESSURE: 2148 -4482.48 -82.4952 -72.8665 -82.4952 -4567.32 37.9138 -72.8665 37.9138 -4139.1 GPRESSURE: 2148 -4469.88 -78.2609 -73.3916 -84.5942 -4558.35 36.5819 -71.1832 40.8696 -4125.69 ENERGY: 2148 2568.5064 3610.4604 5575.3480 10.1202 -90274.3111 2134.8226 0.0000 0.0000 0.0000 -76375.0535 0.0000 -76375.0535 -76375.0535 0.0000 -4396.2993 -4384.6420 329585.6008 -4396.2993 -4384.6420 PRESSURE: 2149 -4490.91 -86.1015 -74.852 -86.1015 -4574.13 38.608 -74.852 38.608 -4141.47 GPRESSURE: 2149 -4464.83 -80.7799 -75.4617 -87.7141 -4553.8 36.883 -74.6631 41.1595 -4112.74 ENERGY: 2149 2574.1204 3611.9265 5575.0781 10.1462 -90283.5389 2136.8606 0.0000 0.0000 0.0000 -76375.4070 0.0000 -76375.4070 -76375.4070 0.0000 -4402.1699 -4377.1240 329585.6008 -4402.1699 -4377.1240 PRESSURE: 2150 -4513.13 -93.3295 -78.9128 -93.3295 -4593.06 39.7905 -78.9128 39.7905 -4152.1 GPRESSURE: 2150 -4455.21 -85.8672 -79.5392 -93.9934 -4545.13 37.2771 -81.5629 41.5056 -4087.99 TIMING: 2150 CPU: 838.772, 0.382215/step Wall: 838.772, 0.382215/step, 0.196416 hours remaining, 2553.117188 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 2590.8084 3616.7137 5574.6629 10.3405 -90302.4941 2141.5886 0.0000 0.0000 0.0000 -76368.3801 0.0000 -76368.3801 -76368.3801 0.0000 -4419.4303 -4362.7761 329585.6008 -4419.4303 -4362.7761 LINE MINIMIZER BRACKET: DX 0.000569173 0.00113835 DU -0.35348 7.02694 DUDX -3089.99 1540.9 10891.7 PRESSURE: 2151 -4487.76 -84.8081 -74.1661 -84.8081 -4571.5 38.3621 -74.1661 38.3621 -4140.42 GPRESSURE: 2151 -4466.68 -79.8682 -74.7509 -86.5926 -4555.4 36.7774 -73.45 41.0572 -4117.33 ENERGY: 2151 2571.9116 3611.3331 5575.1694 10.1314 -90280.2540 2136.1106 0.0000 0.0000 0.0000 -76375.5980 0.0000 -76375.5980 -76375.5980 0.0000 -4399.8924 -4379.8039 329585.6008 -4399.8924 -4379.8039 LINE MINIMIZER BRACKET: DX 0.000366337 0.000202836 DU -0.544429 0.190949 DUDX -3089.99 -112.387 1540.9 PRESSURE: 2152 -4488.06 -84.9448 -74.2306 -84.9448 -4571.73 38.3743 -74.2306 38.3743 -4140.51 GPRESSURE: 2152 -4466.49 -79.9682 -74.8176 -86.7116 -4555.22 36.7755 -73.5659 41.0549 -4116.86 ENERGY: 2152 2572.1221 3611.3889 5575.1600 10.1326 -90280.5718 2136.1844 0.0000 0.0000 0.0000 -76375.5838 0.0000 -76375.5838 -76375.5838 0.0000 -4400.0981 -4379.5232 329585.6008 -4400.0981 -4379.5232 LINE MINIMIZER BRACKET: DX 0.000366337 2.02836e-05 DU -0.544429 0.0141518 DUDX -3089.99 -112.387 52.9527 PRESSURE: 2153 -4487.78 -84.8242 -74.1732 -84.8242 -4571.52 38.3648 -74.1732 38.3648 -4140.42 GPRESSURE: 2153 -4466.65 -79.8807 -74.7583 -86.6071 -4555.38 36.7787 -73.4623 41.0583 -4117.28 ENERGY: 2153 2571.9325 3611.3387 5575.1685 10.1315 -90280.2799 2136.1180 0.0000 0.0000 0.0000 -76375.5909 0.0000 -76375.5909 -76375.5909 0.0000 -4399.9060 -4379.7689 329585.6008 -4399.9060 -4379.7689 LINE MINIMIZER BRACKET: DX 0.000366337 2.02836e-06 DU -0.544429 0.00709463 DUDX -3089.99 -112.387 -95.8171 PRESSURE: 2154 -4487.76 -84.8081 -74.1661 -84.8081 -4571.5 38.3621 -74.1661 38.3621 -4140.42 GPRESSURE: 2154 -4466.68 -79.8682 -74.7509 -86.5926 -4555.4 36.7774 -73.45 41.0572 -4117.33 ENERGY: 2154 2571.9116 3611.3331 5575.1694 10.1314 -90280.2540 2136.1106 0.0000 0.0000 0.0000 -76375.5980 0.0000 -76375.5980 -76375.5980 0.0000 -4399.8924 -4379.8039 329585.6008 -4399.8924 -4379.8039 LINE MINIMIZER REDUCING GRADIENT FROM 7243.89 TO 7.24389 PRESSURE: 2155 -4481.44 -84.5494 -73.6895 -84.5494 -4569.44 37.4347 -73.6895 37.4347 -4133.66 GPRESSURE: 2155 -4468.12 -80.0874 -74.6261 -86.2893 -4559.73 37.0342 -74.1918 41.4688 -4114.78 ENERGY: 2155 2569.9409 3610.5303 5574.9049 10.0251 -90281.9973 2138.0063 0.0000 0.0000 0.0000 -76378.5899 0.0000 -76378.5899 -76378.5899 0.0000 -4394.8483 -4380.8755 329585.6008 -4394.8483 -4380.8755 PRESSURE: 2156 -4477.02 -84.3672 -73.2135 -84.3672 -4569.22 36.4592 -73.2135 36.4592 -4128.73 GPRESSURE: 2156 -4469.93 -80.3832 -74.4402 -86.0656 -4564.34 37.259 -74.8635 41.8386 -4112.6 ENERGY: 2156 2569.5496 3610.3112 5574.6674 9.9400 -90284.0240 2140.0919 0.0000 0.0000 0.0000 -76379.4639 0.0000 -76379.4639 -76379.4639 0.0000 -4391.6586 -4382.2884 329585.6008 -4391.6586 -4382.2884 PRESSURE: 2157 -4473.06 -84.1326 -72.4623 -84.1326 -4573.39 34.577 -72.4623 34.577 -4123.41 GPRESSURE: 2157 -4473.87 -81.1263 -74.0691 -85.7462 -4573.53 37.8248 -76.2132 42.6615 -4108.33 ENERGY: 2157 2573.5210 3611.6253 5574.2721 9.8340 -90288.2004 2144.8756 0.0000 0.0000 0.0000 -76374.0724 0.0000 -76374.0724 -76374.0724 0.0000 -4389.9524 -4385.2393 329585.6008 -4389.9524 -4385.2393 LINE MINIMIZER BRACKET: DX 0.000588605 0.00117721 DU -0.873916 5.39149 DUDX -3326.85 611.746 8569.75 PRESSURE: 2158 -4477.56 -84.4041 -73.2809 -84.4041 -4569.16 36.5935 -73.2809 36.5935 -4129.38 GPRESSURE: 2158 -4469.65 -80.3502 -74.4711 -86.1075 -4563.67 37.218 -74.7683 41.7763 -4112.94 ENERGY: 2158 2569.5082 3610.3068 5574.7004 9.9511 -90283.7313 2139.7754 0.0000 0.0000 0.0000 -76379.4895 0.0000 -76379.4895 -76379.4895 0.0000 -4392.0330 -4382.0856 329585.6008 -4392.0330 -4382.0856 LINE MINIMIZER BRACKET: DX 0.000502728 8.58769e-05 DU -0.899523 0.0256074 DUDX -3326.85 35.5408 611.746 PRESSURE: 2159 -4477.87 -84.4052 -73.3103 -84.4052 -4569.12 36.6985 -73.3103 36.6985 -4129.73 GPRESSURE: 2159 -4469.47 -80.3118 -74.478 -86.1113 -4563.26 37.2205 -74.701 41.7682 -4113.1 ENERGY: 2159 2569.4995 3610.3100 5574.7200 9.9578 -90283.5389 2139.5921 0.0000 0.0000 0.0000 -76379.4596 0.0000 -76379.4596 -76379.4596 0.0000 -4392.2424 -4381.9428 329585.6008 -4392.2424 -4381.9428 LINE MINIMIZER BRACKET: DX 5.02728e-05 8.58769e-05 DU -0.0298685 0.0256074 DUDX -301.603 35.5408 611.746 PRESSURE: 2160 -4477.59 -84.3989 -73.2781 -84.3989 -4569.15 36.5975 -73.2781 36.5975 -4129.42 GPRESSURE: 2160 -4469.63 -80.3411 -74.4661 -86.1025 -4563.62 37.2117 -74.7555 41.769 -4112.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2569.5068 3610.3069 5574.7024 9.9518 -90283.7098 2139.7570 0.0000 0.0000 0.0000 -76379.4850 0.0000 -76379.4850 -76379.4850 0.0000 -4392.0507 -4382.0683 329585.6008 -4392.0507 -4382.0683 LINE MINIMIZER BRACKET: DX 5.02728e-06 8.58769e-05 DU -0.00451316 0.0256074 DUDX 1.8256 35.5408 611.746 PRESSURE: 2161 -4477.56 -84.4041 -73.2809 -84.4041 -4569.16 36.5935 -73.2809 36.5935 -4129.38 GPRESSURE: 2161 -4469.65 -80.3502 -74.4711 -86.1075 -4563.67 37.218 -74.7683 41.7763 -4112.94 ENERGY: 2161 2569.5082 3610.3068 5574.7004 9.9511 -90283.7313 2139.7754 0.0000 0.0000 0.0000 -76379.4895 0.0000 -76379.4895 -76379.4895 0.0000 -4392.0330 -4382.0856 329585.6008 -4392.0330 -4382.0856 LINE MINIMIZER REDUCING GRADIENT FROM 7017.6 TO 7.0176 PRESSURE: 2162 -4463.13 -81.3357 -70.5528 -81.3357 -4551.62 37.2918 -70.5528 37.2918 -4121.39 GPRESSURE: 2162 -4469.79 -78.3623 -71.2276 -83.1568 -4557.37 38.5979 -71.8641 43.229 -4121.25 ENERGY: 2162 2565.2043 3608.4228 5574.5296 9.8360 -90282.4466 2142.0161 0.0000 0.0000 0.0000 -76382.4379 0.0000 -76382.4379 -76382.4379 0.0000 -4378.7117 -4382.8074 329585.6008 -4378.7117 -4382.8074 PRESSURE: 2163 -4450.26 -78.3821 -67.8878 -78.3821 -4535.63 38.0045 -67.8878 38.0045 -4114.92 GPRESSURE: 2163 -4470.04 -76.5115 -67.9978 -80.3498 -4551.16 40.0026 -68.9782 44.6954 -4129.67 ENERGY: 2163 2562.5184 3607.0801 5574.3911 9.7718 -90281.1967 2144.4508 0.0000 0.0000 0.0000 -76382.9844 0.0000 -76382.9844 -76382.9844 0.0000 -4366.9386 -4383.6198 329585.6008 -4366.9386 -4383.6198 PRESSURE: 2164 -4429.13 -72.5039 -62.7318 -72.5039 -4508.53 39.1396 -62.7318 39.1396 -4106.96 GPRESSURE: 2164 -4470.72 -72.9198 -61.569 -74.8066 -4539.17 42.5564 -63.2229 47.3282 -4147.08 ENERGY: 2164 2562.0090 3606.0199 5574.2109 9.8010 -90278.9723 2149.9394 0.0000 0.0000 0.0000 -76376.9920 0.0000 -76376.9920 -76376.9920 0.0000 -4348.2042 -4385.6585 329585.6008 -4348.2042 -4385.6585 LINE MINIMIZER BRACKET: DX 0.00058526 0.00117052 DU -0.546469 5.99234 DUDX -3011.66 1012.62 9132.72 PRESSURE: 2165 -4453.5 -79.1392 -68.5852 -79.1392 -4539.65 37.8365 -68.5852 37.8365 -4116.43 GPRESSURE: 2165 -4470 -76.9804 -68.8451 -81.0678 -4552.78 39.6529 -69.7376 44.3317 -4127.45 ENERGY: 2165 2563.0613 3607.3773 5574.4240 9.7835 -90281.5264 2143.7983 0.0000 0.0000 0.0000 -76383.0820 0.0000 -76383.0820 -76383.0820 0.0000 -4369.8620 -4383.4094 329585.6008 -4369.8620 -4383.4094 LINE MINIMIZER BRACKET: DX 0.000433013 0.000152246 DU -0.644063 0.0975946 DUDX -3011.66 -36.2592 1012.62 PRESSURE: 2166 -4453.17 -79.0577 -68.508 -79.0577 -4539.26 37.8585 -68.508 37.8585 -4116.29 GPRESSURE: 2166 -4470.01 -76.9274 -68.7535 -80.9902 -4552.63 39.6937 -69.6546 44.3731 -4127.68 ENERGY: 2166 2563.0021 3607.3459 5574.4207 9.7822 -90281.5001 2143.8629 0.0000 0.0000 0.0000 -76383.0863 0.0000 -76383.0863 -76383.0863 0.0000 -4369.5728 -4383.4387 329585.6008 -4369.5728 -4383.4387 LINE MINIMIZER BRACKET: DX 1.52246e-05 0.000137022 DU -0.00431306 0.101908 DUDX -36.2592 68.6124 1012.62 PRESSURE: 2167 -4453.21 -79.0657 -68.516 -79.0657 -4539.3 37.8561 -68.516 37.8561 -4116.31 GPRESSURE: 2167 -4470.01 -76.9326 -68.763 -80.998 -4552.65 39.6895 -69.6631 44.3687 -4127.66 ENERGY: 2167 2563.0080 3607.3490 5574.4210 9.7823 -90281.5068 2143.8565 0.0000 0.0000 0.0000 -76383.0900 0.0000 -76383.0900 -76383.0900 0.0000 -4369.6066 -4383.4405 329585.6008 -4369.6066 -4383.4405 LINE MINIMIZER BRACKET: DX 1.37022e-05 1.52246e-06 DU -0.00807139 0.00375833 DUDX -36.2592 58.1036 68.6124 PRESSURE: 2168 -4453.24 -79.073 -68.5212 -79.073 -4539.33 37.8551 -68.5212 37.8551 -4116.32 GPRESSURE: 2168 -4470.01 -76.9374 -68.7697 -81.005 -4552.66 39.6865 -69.6686 44.3656 -4127.64 ENERGY: 2168 2563.0133 3607.3518 5574.4213 9.7825 -90281.5074 2143.8506 0.0000 0.0000 0.0000 -76383.0879 0.0000 -76383.0879 -76383.0879 0.0000 -4369.6305 -4383.4359 329585.6008 -4369.6305 -4383.4359 LINE MINIMIZER BRACKET: DX 1.37022e-06 1.52246e-06 DU -0.00209685 0.00375833 DUDX 48.6751 58.1036 68.6124 PRESSURE: 2169 -4453.21 -79.0657 -68.516 -79.0657 -4539.3 37.8561 -68.516 37.8561 -4116.31 GPRESSURE: 2169 -4470.01 -76.9326 -68.763 -80.998 -4552.65 39.6895 -69.6631 44.3687 -4127.66 ENERGY: 2169 2563.0080 3607.3490 5574.4210 9.7823 -90281.5068 2143.8565 0.0000 0.0000 0.0000 -76383.0900 0.0000 -76383.0900 -76383.0900 0.0000 -4369.6066 -4383.4405 329585.6008 -4369.6066 -4383.4405 LINE MINIMIZER REDUCING GRADIENT FROM 7424.75 TO 7.42475 PRESSURE: 2170 -4452.66 -83.4839 -71.1545 -83.4839 -4542.73 40.293 -71.1545 40.293 -4109.51 GPRESSURE: 2170 -4466.92 -80.797 -70.204 -85.1377 -4551.75 39.9296 -71.6271 44.8516 -4121.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2563.2858 3606.9184 5574.3384 9.7536 -90286.3868 2146.0851 0.0000 0.0000 0.0000 -76386.0056 0.0000 -76386.0056 -76386.0056 0.0000 -4368.2993 -4379.9278 329585.6008 -4368.2993 -4379.9278 PRESSURE: 2171 -4453.86 -87.9312 -73.6438 -87.9312 -4547.9 42.6781 -73.6438 42.6781 -4104.39 GPRESSURE: 2171 -4464 -84.7126 -71.453 -89.3168 -4551.01 40.1303 -73.3903 45.2928 -4114.72 ENERGY: 2171 2565.2095 3607.0591 5574.2862 9.7792 -90291.3698 2148.5119 0.0000 0.0000 0.0000 -76386.5240 0.0000 -76386.5240 -76386.5240 0.0000 -4368.7201 -4376.5762 329585.6008 -4368.7201 -4376.5762 PRESSURE: 2172 -4461.75 -96.926 -78.7599 -96.926 -4563.29 47.4956 -78.7599 47.4956 -4099.43 GPRESSURE: 2172 -4458.85 -92.691 -73.9446 -97.8229 -4549.75 40.6105 -76.9165 46.258 -4102.68 ENERGY: 2172 2573.9905 3609.0521 5574.2735 9.9902 -90301.7394 2153.9955 0.0000 0.0000 0.0000 -76380.4376 0.0000 -76380.4376 -76380.4376 0.0000 -4374.8244 -4370.4268 329585.6008 -4374.8244 -4370.4268 LINE MINIMIZER BRACKET: DX 0.000562623 0.00112525 DU -0.518382 6.08634 DUDX -3143.02 1146.97 9769.44 PRESSURE: 2173 -4453.35 -86.697 -72.9716 -86.697 -4546.32 42.0026 -72.9716 42.0026 -4105.68 GPRESSURE: 2173 -4464.79 -83.6212 -71.1279 -88.157 -4551.22 40.0604 -72.9251 45.1563 -4116.51 ENERGY: 2173 2564.5113 3606.9628 5574.2976 9.7667 -90289.9932 2147.8187 0.0000 0.0000 0.0000 -76386.6360 0.0000 -76386.6360 -76386.6360 0.0000 -4368.4487 -4377.5088 329585.6008 -4368.4487 -4377.5088 LINE MINIMIZER BRACKET: DX 0.000406625 0.000155998 DU -0.630475 0.112093 DUDX -3143.02 -43.6819 1146.97 PRESSURE: 2174 -4453.4 -86.8156 -73.042 -86.8156 -4546.46 42.0746 -73.042 42.0746 -4105.54 GPRESSURE: 2174 -4464.71 -83.7251 -71.1624 -88.2696 -4551.2 40.073 -72.9745 45.1741 -4116.33 ENERGY: 2174 2564.5755 3606.9705 5574.2964 9.7677 -90290.1279 2147.8873 0.0000 0.0000 0.0000 -76386.6306 0.0000 -76386.6306 -76386.6306 0.0000 -4368.4668 -4377.4126 329585.6008 -4368.4668 -4377.4126 LINE MINIMIZER BRACKET: DX 0.000406625 1.55998e-05 DU -0.630475 0.00549862 DUDX -3143.02 -43.6819 75.2056 PRESSURE: 2175 -4453.36 -86.7073 -72.9799 -86.7073 -4546.33 42.0094 -72.9799 42.0094 -4105.67 GPRESSURE: 2175 -4464.78 -83.6299 -71.1326 -88.1668 -4551.23 40.0612 -72.9312 45.1578 -4116.49 ENERGY: 2175 2564.5177 3606.9636 5574.2975 9.7668 -90290.0077 2147.8255 0.0000 0.0000 0.0000 -76386.6366 0.0000 -76386.6366 -76386.6366 0.0000 -4368.4517 -4377.5005 329585.6008 -4368.4517 -4377.5005 LINE MINIMIZER BRACKET: DX 1.55998e-06 1.40398e-05 DU -0.000596142 0.00609476 DUDX -43.6819 -31.7709 75.2056 PRESSURE: 2176 -4453.36 -86.7203 -72.9854 -86.7203 -4546.35 42.0165 -72.9854 42.0165 -4105.65 GPRESSURE: 2176 -4464.77 -83.6414 -71.135 -88.1789 -4551.22 40.0632 -72.9349 45.1602 -4116.48 ENERGY: 2176 2564.5234 3606.9643 5574.2974 9.7669 -90290.0192 2147.8317 0.0000 0.0000 0.0000 -76386.6356 0.0000 -76386.6356 -76386.6356 0.0000 -4368.4526 -4377.4911 329585.6008 -4368.4526 -4377.4911 LINE MINIMIZER BRACKET: DX 1.55998e-06 1.40398e-06 DU -0.000596142 0.00104527 DUDX -43.6819 -31.7709 -21.0854 PRESSURE: 2177 -4453.36 -86.7073 -72.9799 -86.7073 -4546.33 42.0094 -72.9799 42.0094 -4105.67 GPRESSURE: 2177 -4464.78 -83.6299 -71.1326 -88.1668 -4551.23 40.0612 -72.9312 45.1578 -4116.49 ENERGY: 2177 2564.5177 3606.9636 5574.2975 9.7668 -90290.0077 2147.8255 0.0000 0.0000 0.0000 -76386.6366 0.0000 -76386.6366 -76386.6366 0.0000 -4368.4517 -4377.5005 329585.6008 -4368.4517 -4377.5005 LINE MINIMIZER REDUCING GRADIENT FROM 6817.37 TO 6.81737 PRESSURE: 2178 -4470.26 -89.4555 -72.3545 -89.4555 -4564.67 43.0994 -72.3545 43.0994 -4125.21 GPRESSURE: 2178 -4465.5 -85.2924 -71.4622 -90.0059 -4553.44 38.6145 -73.0208 44.8622 -4117.2 ENERGY: 2178 2568.0412 3608.6665 5574.1654 9.7716 -90300.3410 2150.1941 0.0000 0.0000 0.0000 -76389.5022 0.0000 -76389.5022 -76389.5022 0.0000 -4386.7111 -4378.7128 329585.6008 -4386.7111 -4378.7128 PRESSURE: 2179 -4488.79 -92.1139 -71.7735 -92.1139 -4584.75 44.164 -71.7735 44.164 -4146.52 GPRESSURE: 2179 -4466.41 -86.8792 -71.801 -91.7672 -4555.91 37.1602 -73.1116 44.5615 -4118.26 ENERGY: 2179 2573.0913 3610.8832 5574.0557 9.7984 -90310.8767 2152.7290 0.0000 0.0000 0.0000 -76390.3189 0.0000 -76390.3189 -76390.3189 0.0000 -4406.6879 -4380.1944 329585.6008 -4406.6879 -4380.1944 PRESSURE: 2180 -4530.52 -97.4386 -70.8018 -97.4386 -4629.45 46.0656 -70.8018 46.0656 -4193.86 GPRESSURE: 2180 -4468.55 -90.1252 -72.5664 -95.3553 -4560.94 34.1009 -73.3785 43.7802 -4120.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2587.7890 3616.8571 5573.9034 9.9186 -90332.1379 2158.3263 0.0000 0.0000 0.0000 -76385.3434 0.0000 -76385.3434 -76385.3434 0.0000 -4451.2765 -4383.4478 329585.6008 -4451.2765 -4383.4478 LINE MINIMIZER BRACKET: DX 0.000585397 0.00117079 DU -0.81673 4.97549 DUDX -3121.42 590.139 8075.2 PRESSURE: 2181 -4485.97 -91.7016 -71.865 -91.7016 -4581.69 44.009 -71.865 44.009 -4143.3 GPRESSURE: 2181 -4466.29 -86.6267 -71.7595 -91.4869 -4555.56 37.3796 -73.1039 44.609 -4118.14 ENERGY: 2181 2572.2440 3610.5212 5574.0706 9.7931 -90309.3329 2152.3415 0.0000 0.0000 0.0000 -76390.3625 0.0000 -76390.3625 -76390.3625 0.0000 -4403.6514 -4379.9985 329585.6008 -4403.6514 -4379.9985 LINE MINIMIZER BRACKET: DX 0.000498391 8.70054e-05 DU -0.860283 0.0435536 DUDX -3121.42 37.3541 590.139 PRESSURE: 2182 -4484.35 -91.4668 -71.9013 -91.4668 -4579.98 43.9259 -71.9013 43.9259 -4141.42 GPRESSURE: 2182 -4466.22 -86.4832 -71.7188 -91.3276 -4555.39 37.5115 -73.0841 44.643 -4118.02 ENERGY: 2182 2571.7739 3610.3190 5574.0794 9.7902 -90308.4423 2152.1212 0.0000 0.0000 0.0000 -76390.3587 0.0000 -76390.3587 -76390.3587 0.0000 -4401.9194 -4379.8786 329585.6008 -4401.9194 -4379.8786 LINE MINIMIZER BRACKET: DX 4.98391e-05 8.70054e-05 DU -0.00378391 0.0435536 DUDX -279.215 37.3541 590.139 PRESSURE: 2183 -4485.7 -91.6641 -71.8683 -91.6641 -4581.41 43.9929 -71.8683 43.9929 -4142.98 GPRESSURE: 2183 -4466.29 -86.6044 -71.7497 -91.4617 -4555.54 37.3995 -73.0987 44.6122 -4118.11 ENERGY: 2183 2572.1657 3610.4876 5574.0721 9.7926 -90309.1850 2152.3051 0.0000 0.0000 0.0000 -76390.3619 0.0000 -76390.3619 -76390.3619 0.0000 -4403.3639 -4379.9774 329585.6008 -4403.3639 -4379.9774 LINE MINIMIZER BRACKET: DX 8.21749e-06 8.70054e-05 DU -0.000510369 0.0435536 DUDX -14.7686 37.3541 590.139 PRESSURE: 2184 -4485.92 -91.692 -71.864 -91.692 -4581.64 44.0053 -71.864 44.0053 -4143.25 GPRESSURE: 2184 -4466.3 -86.6202 -71.7562 -91.4796 -4555.56 37.3827 -73.1011 44.6094 -4118.14 ENERGY: 2184 2572.2293 3610.5149 5574.0709 9.7930 -90309.3086 2152.3347 0.0000 0.0000 0.0000 -76390.3659 0.0000 -76390.3659 -76390.3659 0.0000 -4403.6015 -4379.9986 329585.6008 -4403.6015 -4379.9986 LINE MINIMIZER BRACKET: DX 6.6744e-06 1.54309e-06 DU -0.00391955 0.00340918 DUDX -14.7686 27.5616 37.3541 PRESSURE: 2185 -4485.9 -91.6889 -71.8647 -91.6889 -4581.62 44.0035 -71.8647 44.0035 -4143.22 GPRESSURE: 2185 -4466.29 -86.6183 -71.7558 -91.4776 -4555.56 37.3838 -73.1011 44.6094 -4118.13 ENERGY: 2185 2572.2229 3610.5122 5574.0710 9.7929 -90309.2956 2152.3317 0.0000 0.0000 0.0000 -76390.3648 0.0000 -76390.3648 -76390.3648 0.0000 -4403.5769 -4379.9957 329585.6008 -4403.5769 -4379.9957 LINE MINIMIZER BRACKET: DX 6.6744e-07 1.54309e-06 DU -0.00105655 0.00340918 DUDX 23.3345 27.5616 37.3541 PRESSURE: 2186 -4485.92 -91.692 -71.864 -91.692 -4581.64 44.0053 -71.864 44.0053 -4143.25 GPRESSURE: 2186 -4466.3 -86.6202 -71.7562 -91.4796 -4555.56 37.3827 -73.1011 44.6094 -4118.14 ENERGY: 2186 2572.2293 3610.5149 5574.0709 9.7930 -90309.3086 2152.3347 0.0000 0.0000 0.0000 -76390.3659 0.0000 -76390.3659 -76390.3659 0.0000 -4403.6015 -4379.9986 329585.6008 -4403.6015 -4379.9986 LINE MINIMIZER REDUCING GRADIENT FROM 7608.94 TO 7.60894 PRESSURE: 2187 -4483.71 -89.9 -70.5817 -89.9 -4579.98 42.3315 -70.5817 42.3315 -4145.75 GPRESSURE: 2187 -4461.96 -84.9805 -70.7659 -88.9488 -4551.4 35.899 -72.655 44.0323 -4119.09 ENERGY: 2187 2572.5159 3610.7214 5573.8621 9.7213 -90315.2273 2154.8498 0.0000 0.0000 0.0000 -76393.5568 0.0000 -76393.5568 -76393.5568 0.0000 -4403.1441 -4377.4832 329585.6008 -4403.1441 -4377.4832 PRESSURE: 2188 -4483.34 -88.116 -69.3918 -88.116 -4580.15 40.6209 -69.3918 40.6209 -4149.91 GPRESSURE: 2188 -4457.88 -83.3781 -69.8374 -86.4499 -4547.4 34.3821 -72.2576 43.4123 -4120.15 ENERGY: 2188 2574.1332 3611.4127 5573.6748 9.6764 -90321.2953 2157.5395 0.0000 0.0000 0.0000 -76394.8586 0.0000 -76394.8586 -76394.8586 0.0000 -4404.4653 -4375.1431 329585.6008 -4404.4653 -4375.1431 PRESSURE: 2189 -4487.15 -84.6643 -67.0906 -84.6643 -4585.79 37.2737 -67.0906 37.2737 -4163.09 GPRESSURE: 2189 -4449.5 -80.3935 -67.9493 -81.644 -4539.68 31.4149 -71.402 42.2307 -4122.54 ENERGY: 2189 2581.3753 3614.2501 5573.3657 9.6685 -90333.5355 2163.4780 0.0000 0.0000 0.0000 -76391.3979 0.0000 -76391.3979 -76391.3979 0.0000 -4412.0075 -4370.5701 329585.6008 -4412.0075 -4370.5701 LINE MINIMIZER BRACKET: DX 0.000545895 0.00109179 DU -1.30181 3.46072 DUDX -4055.41 -481.474 6744.4 PRESSURE: 2190 -4483.47 -87.7607 -69.1544 -87.7607 -4580.42 40.2517 -69.1544 40.2517 -4150.97 GPRESSURE: 2190 -4457.08 -83.0604 -69.6477 -85.9532 -4546.63 34.0543 -72.1711 43.2602 -4120.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2574.6166 3611.6092 5573.6400 9.6707 -90322.5360 2158.0991 0.0000 0.0000 0.0000 -76394.9004 0.0000 -76394.9004 -76394.9004 0.0000 -4404.9529 -4374.7071 329585.6008 -4404.9529 -4374.7071 LINE MINIMIZER BRACKET: DX 0.000109179 0.000982611 DU -0.0417778 3.50249 DUDX -481.474 235.765 6744.4 PRESSURE: 2191 -4483.43 -87.8376 -69.1933 -87.8376 -4580.36 40.3219 -69.1933 40.3219 -4150.75 GPRESSURE: 2191 -4457.22 -83.1295 -69.6777 -86.0569 -4546.77 34.1178 -72.1814 43.2882 -4120.35 ENERGY: 2191 2574.5204 3611.5702 5573.6465 9.6717 -90322.2928 2157.9919 0.0000 0.0000 0.0000 -76394.8921 0.0000 -76394.8921 -76394.8921 0.0000 -4404.8473 -4374.7822 329585.6008 -4404.8473 -4374.7822 LINE MINIMIZER BRACKET: DX 2.08116e-05 0.000982611 DU -0.00831674 3.50249 DUDX 98.9841 235.765 6744.4 PRESSURE: 2192 -4483.47 -87.7607 -69.1544 -87.7607 -4580.42 40.2517 -69.1544 40.2517 -4150.97 GPRESSURE: 2192 -4457.08 -83.0604 -69.6477 -85.9532 -4546.63 34.0543 -72.1711 43.2602 -4120.42 ENERGY: 2192 2574.6166 3611.6092 5573.6400 9.6707 -90322.5360 2158.0991 0.0000 0.0000 0.0000 -76394.9004 0.0000 -76394.9004 -76394.9004 0.0000 -4404.9529 -4374.7071 329585.6008 -4404.9529 -4374.7071 LINE MINIMIZER REDUCING GRADIENT FROM 8274.7 TO 8.2747 PRESSURE: 2193 -4463.54 -87.9611 -74.3712 -87.9611 -4569.45 39.1557 -74.3712 39.1557 -4124.97 GPRESSURE: 2193 -4453.44 -84.8945 -72.9448 -85.8428 -4550.67 34.6453 -76.6199 43.6956 -4111.13 ENERGY: 2193 2570.1489 3610.3185 5573.4147 9.6153 -90321.5217 2160.2616 0.0000 0.0000 0.0000 -76397.7627 0.0000 -76397.7627 -76397.7627 0.0000 -4385.9858 -4371.7432 329585.6008 -4385.9858 -4371.7432 PRESSURE: 2194 -4445.6 -88.11 -79.6869 -88.11 -4560.45 38.09 -79.6869 38.09 -4100.87 GPRESSURE: 2194 -4450.01 -86.7067 -76.3267 -85.7167 -4554.82 35.2644 -81.131 44.146 -4102.02 ENERGY: 2194 2567.6545 3609.6006 5573.2159 9.5950 -90320.5915 2162.6193 0.0000 0.0000 0.0000 -76397.9062 0.0000 -76397.9062 -76397.9062 0.0000 -4368.9733 -4368.9499 329585.6008 -4368.9733 -4368.9499 PRESSURE: 2195 -4415.56 -88.5303 -90.4857 -88.5303 -4548.77 35.9452 -90.4857 35.9452 -4058.51 GPRESSURE: 2195 -4443.65 -90.5484 -83.1805 -85.6736 -4563.87 36.4871 -90.2272 44.9824 -4084.51 ENERGY: 2195 2568.5897 3609.8832 5572.8975 9.6555 -90319.1395 2167.9697 0.0000 0.0000 0.0000 -76390.1439 0.0000 -76390.1439 -76390.1439 0.0000 -4340.9473 -4364.0098 329585.6008 -4340.9473 -4364.0098 LINE MINIMIZER BRACKET: DX 0.000513729 0.00102746 DU -0.143439 7.76229 DUDX -3029.89 2231.61 12833.1 PRESSURE: 2196 -4453.3 -88.0679 -77.3645 -88.0679 -4564.22 38.5708 -77.3645 38.5708 -4111.29 GPRESSURE: 2196 -4451.48 -85.9252 -74.8627 -85.7926 -4552.98 34.9973 -79.1681 43.9574 -4105.99 ENERGY: 2196 2568.5194 3609.8489 5573.3010 9.5998 -90320.9762 2161.5467 0.0000 0.0000 0.0000 -76398.1604 0.0000 -76398.1604 -76398.1604 0.0000 -4376.2716 -4370.1499 329585.6008 -4376.2716 -4370.1499 LINE MINIMIZER BRACKET: DX 0.000285428 0.0002283 DU -0.397665 0.254226 DUDX -3029.89 -108.949 2231.61 PRESSURE: 2197 -4452.52 -88.0619 -77.6004 -88.0619 -4563.81 38.5464 -77.6004 38.5464 -4110.23 GPRESSURE: 2197 -4451.34 -85.9934 -75.0136 -85.7761 -4553.15 35.0488 -79.3681 44.0009 -4105.59 ENERGY: 2197 2568.4154 3609.8190 5573.2923 9.5990 -90320.9347 2161.6522 0.0000 0.0000 0.0000 -76398.1570 0.0000 -76398.1570 -76398.1570 0.0000 -4375.5219 -4370.0251 329585.6008 -4375.5219 -4370.0251 LINE MINIMIZER BRACKET: DX 0.000285428 2.283e-05 DU -0.397665 0.00341957 DUDX -3029.89 -108.949 125.096 PRESSURE: 2198 -4453.13 -88.0731 -77.4159 -88.0731 -4564.12 38.569 -77.4159 38.569 -4111.05 GPRESSURE: 2198 -4451.45 -85.9459 -74.8965 -85.7958 -4553 35.0119 -79.2117 43.9698 -4105.89 ENERGY: 2198 2568.4972 3609.8425 5573.2992 9.5996 -90320.9578 2161.5689 0.0000 0.0000 0.0000 -76398.1504 0.0000 -76398.1504 -76398.1504 0.0000 -4376.1021 -4370.1124 329585.6008 -4376.1021 -4370.1124 LINE MINIMIZER BRACKET: DX 0.000285428 4.80671e-06 DU -0.397665 0.00993862 DUDX -3029.89 -108.949 -59.6643 PRESSURE: 2199 -4453.3 -88.0679 -77.3645 -88.0679 -4564.22 38.5708 -77.3645 38.5708 -4111.29 GPRESSURE: 2199 -4451.48 -85.9252 -74.8627 -85.7926 -4552.98 34.9973 -79.1681 43.9574 -4105.99 ENERGY: 2199 2568.5194 3609.8489 5573.3010 9.5998 -90320.9762 2161.5467 0.0000 0.0000 0.0000 -76398.1604 0.0000 -76398.1604 -76398.1604 0.0000 -4376.2716 -4370.1499 329585.6008 -4376.2716 -4370.1499 LINE MINIMIZER REDUCING GRADIENT FROM 7043.08 TO 7.04308 PRESSURE: 2200 -4436.86 -88.0732 -78.3342 -88.0732 -4547.13 38.7348 -78.3342 38.7348 -4097.58 GPRESSURE: 2200 -4448.98 -88.459 -75.2026 -86.2568 -4549.39 35.8619 -79.0816 44.6454 -4102.07 TIMING: 2200 CPU: 857.915, 0.382856/step Wall: 857.915, 0.382856/step, 0.191428 hours remaining, 2553.117188 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 2564.2273 3609.1538 5573.0718 9.6410 -90320.5344 2163.3472 0.0000 0.0000 0.0000 -76401.0934 0.0000 -76401.0934 -76401.0934 0.0000 -4360.5232 -4366.8151 329585.6008 -4360.5232 -4366.8151 PRESSURE: 2201 -4421.86 -88.0804 -79.4014 -88.0804 -4531.73 38.9129 -79.4014 38.9129 -4085.39 GPRESSURE: 2201 -4446.45 -91.0311 -75.6116 -86.7514 -4545.93 36.7368 -79.0553 45.3461 -4098.24 ENERGY: 2201 2561.4132 3608.9627 5572.8680 9.7176 -90320.1220 2165.3058 0.0000 0.0000 0.0000 -76401.8547 0.0000 -76401.8547 -76401.8547 0.0000 -4346.3264 -4363.5437 329585.6008 -4346.3264 -4363.5437 PRESSURE: 2202 -4396.7 -87.854 -81.6978 -87.854 -4506.16 39.0646 -81.6978 39.0646 -4065.63 GPRESSURE: 2202 -4441.82 -96.0485 -76.512 -87.5703 -4539.52 38.2577 -79.0632 46.5036 -4090.95 ENERGY: 2202 2560.2181 3610.0928 5572.5376 9.9780 -90319.6235 2169.7346 0.0000 0.0000 0.0000 -76397.0624 0.0000 -76397.0624 -76397.0624 0.0000 -4322.8321 -4357.4287 329585.6008 -4322.8321 -4357.4287 LINE MINIMIZER BRACKET: DX 0.000564695 0.00112939 DU -0.761313 4.79226 DUDX -3298.09 459.278 8030.59 PRESSURE: 2203 -4423.67 -88.1097 -79.2693 -88.1097 -4533.59 38.8968 -79.2693 38.8968 -4086.84 GPRESSURE: 2203 -4446.76 -90.7343 -75.5666 -86.7151 -4546.36 36.6344 -79.0636 45.2649 -4098.71 ENERGY: 2203 2561.6888 3608.9590 5572.8925 9.7059 -90320.1628 2165.0479 0.0000 0.0000 0.0000 -76401.8687 0.0000 -76401.8687 -76401.8687 0.0000 -4348.0327 -4363.9435 329585.6008 -4348.0327 -4363.9435 LINE MINIMIZER BRACKET: DX 0.00049295 7.17447e-05 DU -0.775322 0.0140085 DUDX -3298.09 -18.852 459.278 PRESSURE: 2204 -4423.48 -88.105 -79.2801 -88.105 -4533.4 38.907 -79.2801 38.907 -4086.71 GPRESSURE: 2204 -4446.73 -90.7622 -75.5686 -86.7169 -4546.31 36.6535 -79.0604 45.2814 -4098.68 ENERGY: 2204 2561.6601 3608.9590 5572.8900 9.7071 -90320.1599 2165.0736 0.0000 0.0000 0.0000 -76401.8700 0.0000 -76401.8700 -76401.8700 0.0000 -4347.8623 -4363.9047 329585.6008 -4347.8623 -4363.9047 LINE MINIMIZER BRACKET: DX 7.17447e-06 6.45703e-05 DU -0.00136224 0.0153707 DUDX -18.852 28.953 459.278 PRESSURE: 2205 -4423.5 -88.1075 -79.2793 -88.1075 -4533.43 38.9034 -79.2793 38.9034 -4086.72 GPRESSURE: 2205 -4446.73 -90.7613 -75.569 -86.7187 -4546.32 36.6488 -79.061 45.2771 -4098.68 ENERGY: 2205 2561.6630 3608.9590 5572.8903 9.7070 -90320.1634 2165.0710 0.0000 0.0000 0.0000 -76401.8731 0.0000 -76401.8731 -76401.8731 0.0000 -4347.8831 -4363.9122 329585.6008 -4347.8831 -4363.9122 LINE MINIMIZER BRACKET: DX 6.45703e-06 7.17447e-07 DU -0.00443827 0.00307603 DUDX -18.852 24.1544 28.953 PRESSURE: 2206 -4423.52 -88.1062 -79.2807 -88.1062 -4533.44 38.9019 -79.2807 38.9019 -4086.73 GPRESSURE: 2206 -4446.74 -90.7572 -75.5712 -86.717 -4546.33 36.6464 -79.0634 45.2748 -4098.68 ENERGY: 2206 2561.6656 3608.9590 5572.8905 9.7069 -90320.1631 2165.0687 0.0000 0.0000 0.0000 -76401.8725 0.0000 -76401.8725 -76401.8725 0.0000 -4347.8979 -4363.9152 329585.6008 -4347.8979 -4363.9152 LINE MINIMIZER BRACKET: DX 6.45703e-07 7.17447e-07 DU -0.000585056 0.00307603 DUDX 19.8596 24.1544 28.953 PRESSURE: 2207 -4423.5 -88.1075 -79.2793 -88.1075 -4533.43 38.9034 -79.2793 38.9034 -4086.72 GPRESSURE: 2207 -4446.73 -90.7613 -75.569 -86.7187 -4546.32 36.6488 -79.061 45.2771 -4098.68 ENERGY: 2207 2561.6630 3608.9590 5572.8903 9.7070 -90320.1634 2165.0710 0.0000 0.0000 0.0000 -76401.8731 0.0000 -76401.8731 -76401.8731 0.0000 -4347.8831 -4363.9122 329585.6008 -4347.8831 -4363.9122 LINE MINIMIZER REDUCING GRADIENT FROM 7089.82 TO 7.08982 PRESSURE: 2208 -4428.75 -85.8939 -74.8065 -85.8939 -4534.01 35.6017 -74.8065 35.6017 -4094.21 GPRESSURE: 2208 -4443.95 -89.9165 -72.3566 -85.3824 -4541.55 33.225 -74.6649 41.8745 -4100.16 ENERGY: 2208 2564.2437 3609.8079 5572.6622 9.7788 -90328.6700 2167.2944 0.0000 0.0000 0.0000 -76404.8830 0.0000 -76404.8830 -76404.8830 0.0000 -4352.3222 -4361.8834 329585.6008 -4352.3222 -4361.8834 PRESSURE: 2209 -4435.69 -83.6458 -70.4355 -83.6458 -4536.24 32.2175 -70.4355 32.2175 -4103.27 GPRESSURE: 2209 -4441.4 -89.0903 -69.2183 -84.0495 -4536.87 29.7146 -70.3144 38.373 -4101.82 ENERGY: 2209 2567.9824 3611.1084 5572.4565 9.8770 -90337.3229 2169.6798 0.0000 0.0000 0.0000 -76406.2189 0.0000 -76406.2189 -76406.2189 0.0000 -4358.4011 -4360.0308 329585.6008 -4358.4011 -4360.0308 PRESSURE: 2210 -4454.1 -79.1501 -61.8436 -79.1501 -4545.62 25.5325 -61.8436 25.5325 -4126.06 GPRESSURE: 2210 -4436.46 -87.5964 -62.9916 -81.5236 -4527.77 22.7443 -61.6231 31.4184 -4105.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2578.9478 3615.0628 5572.1119 10.1534 -90354.9115 2174.9744 0.0000 0.0000 0.0000 -76403.6611 0.0000 -76403.6611 -76403.6611 0.0000 -4375.2605 -4356.6394 329585.6008 -4375.2605 -4356.6394 LINE MINIMIZER BRACKET: DX 0.000551293 0.00110259 DU -1.33585 2.5578 DUDX -3948.5 -788.285 5608.87 PRESSURE: 2211 -4437.65 -83.0888 -69.3213 -83.0888 -4537.11 31.3389 -69.3213 31.3389 -4105.85 GPRESSURE: 2211 -4440.72 -88.9003 -68.4127 -83.7327 -4535.74 28.802 -69.1982 37.4658 -4102.32 ENERGY: 2211 2569.1151 3611.5100 5572.4078 9.9061 -90339.5425 2170.3116 0.0000 0.0000 0.0000 -76406.2919 0.0000 -76406.2919 -76406.2919 0.0000 -4360.2045 -4359.5899 329585.6008 -4360.2045 -4359.5899 LINE MINIMIZER BRACKET: DX 0.00013982 0.000962765 DU -0.0730191 2.63082 DUDX -788.285 16.638 5608.87 PRESSURE: 2212 -4437.44 -83.1522 -69.4384 -83.1522 -4537.04 31.4286 -69.4384 31.4286 -4105.6 GPRESSURE: 2212 -4440.77 -88.9277 -68.4987 -83.7716 -4535.87 28.8951 -69.3148 37.5584 -4102.27 ENERGY: 2212 2568.9984 3611.4685 5572.4126 9.9031 -90339.3251 2170.2479 0.0000 0.0000 0.0000 -76406.2944 0.0000 -76406.2944 -76406.2944 0.0000 -4360.0253 -4359.6391 329585.6008 -4360.0253 -4359.6391 LINE MINIMIZER BRACKET: DX 0.000125838 1.3982e-05 DU -0.07556 0.00254084 DUDX -788.285 -63.9069 16.638 PRESSURE: 2213 -4437.46 -83.1454 -69.4242 -83.1454 -4537.05 31.4146 -69.4242 31.4146 -4105.63 GPRESSURE: 2213 -4440.76 -88.9254 -68.4884 -83.768 -4535.86 28.8808 -69.3006 37.544 -4102.28 ENERGY: 2213 2569.0136 3611.4739 5572.4120 9.9035 -90339.3528 2170.2562 0.0000 0.0000 0.0000 -76406.2936 0.0000 -76406.2936 -76406.2936 0.0000 -4360.0478 -4359.6321 329585.6008 -4360.0478 -4359.6321 LINE MINIMIZER BRACKET: DX 0.000125838 1.8189e-06 DU -0.07556 0.000835852 DUDX -788.285 -63.9069 -53.4186 PRESSURE: 2214 -4437.44 -83.1522 -69.4384 -83.1522 -4537.04 31.4286 -69.4384 31.4286 -4105.6 GPRESSURE: 2214 -4440.77 -88.9277 -68.4987 -83.7716 -4535.87 28.8951 -69.3148 37.5584 -4102.27 ENERGY: 2214 2568.9984 3611.4685 5572.4126 9.9031 -90339.3251 2170.2479 0.0000 0.0000 0.0000 -76406.2944 0.0000 -76406.2944 -76406.2944 0.0000 -4360.0253 -4359.6391 329585.6008 -4360.0253 -4359.6391 LINE MINIMIZER REDUCING GRADIENT FROM 8495.65 TO 8.49565 PRESSURE: 2215 -4449.07 -82.565 -69.2771 -82.565 -4549.73 30.1674 -69.2771 30.1674 -4108.31 GPRESSURE: 2215 -4441.32 -88.4787 -68.8375 -83.8655 -4540.33 28.7718 -69.502 36.23 -4097.82 ENERGY: 2215 2572.6443 3612.2440 5572.1875 9.8585 -90348.9180 2172.6578 0.0000 0.0000 0.0000 -76409.3260 0.0000 -76409.3260 -76409.3260 0.0000 -4369.0365 -4359.8257 329585.6008 -4369.0365 -4359.8257 PRESSURE: 2216 -4462.55 -82.0816 -69.1341 -82.0816 -4564.24 28.8418 -69.1341 28.8418 -4112.67 GPRESSURE: 2216 -4442.01 -88.1819 -69.1543 -84.1207 -4544.76 28.5779 -69.6416 34.8235 -4093.4 ENERGY: 2216 2578.1800 3613.6268 5571.9876 9.8381 -90358.4900 2175.2662 0.0000 0.0000 0.0000 -76409.5913 0.0000 -76409.5913 -76409.5913 0.0000 -4379.8215 -4360.0570 329585.6008 -4379.8215 -4360.0570 PRESSURE: 2217 -4494.83 -81.0445 -69.1909 -81.0445 -4599.44 25.977 -69.1909 25.977 -4127.07 GPRESSURE: 2217 -4443.53 -87.7139 -69.9868 -84.7276 -4554.29 27.9589 -70.0709 31.7748 -4085.36 ENERGY: 2217 2594.9415 3618.2136 5571.6636 9.8685 -90377.9547 2181.1286 0.0000 0.0000 0.0000 -76402.1388 0.0000 -76402.1388 -76402.1388 0.0000 -4407.1163 -4361.0605 329585.6008 -4407.1163 -4361.0605 LINE MINIMIZER BRACKET: DX 0.000503047 0.00100609 DU -0.265295 7.45251 DUDX -3238.43 2047.43 12730.2 PRESSURE: 2218 -4457.03 -82.2268 -69.1422 -82.2268 -4558.24 29.3784 -69.1422 29.3784 -4110.77 GPRESSURE: 2218 -4441.77 -88.2476 -68.9831 -83.9693 -4542.98 28.6632 -69.5479 35.3932 -4095.19 ENERGY: 2218 2575.7525 3613.0042 5572.0640 9.8434 -90354.7051 2174.2046 0.0000 0.0000 0.0000 -76409.8364 0.0000 -76409.8364 -76409.8364 0.0000 -4375.3432 -4359.9823 329585.6008 -4375.3432 -4359.9823 LINE MINIMIZER BRACKET: DX 0.000303041 0.000200006 DU -0.5104 0.245104 DUDX -3238.43 -57.5433 2047.43 PRESSURE: 2219 -4457.59 -82.226 -69.1386 -82.226 -4558.81 29.3388 -69.1386 29.3388 -4110.93 GPRESSURE: 2219 -4441.82 -88.2548 -68.9976 -83.9964 -4543.15 28.668 -69.5547 35.3498 -4094.99 ENERGY: 2219 2575.9818 3613.0622 5572.0562 9.8427 -90355.0813 2174.3093 0.0000 0.0000 0.0000 -76409.8292 0.0000 -76409.8292 -76409.8292 0.0000 -4375.7756 -4359.9865 329585.6008 -4375.7756 -4359.9865 LINE MINIMIZER BRACKET: DX 0.000303041 2.00006e-05 DU -0.5104 0.00719258 DUDX -3238.43 -57.5433 152.704 PRESSURE: 2220 -4457.08 -82.227 -69.1404 -82.227 -4558.3 29.3717 -69.1404 29.3717 -4110.78 GPRESSURE: 2220 -4441.78 -88.2487 -68.9831 -83.9724 -4543 28.6607 -69.5473 35.3858 -4095.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2575.7753 3613.0100 5572.0632 9.8433 -90354.7444 2174.2151 0.0000 0.0000 0.0000 -76409.8375 0.0000 -76409.8375 -76409.8375 0.0000 -4375.3883 -4359.9845 329585.6008 -4375.3883 -4359.9845 LINE MINIMIZER BRACKET: DX 2.00006e-06 1.80005e-05 DU -0.00114096 0.00833354 DUDX -57.5433 -36.5325 152.704 PRESSURE: 2221 -4457.13 -82.229 -69.1427 -82.229 -4558.36 29.369 -69.1427 29.369 -4110.8 GPRESSURE: 2221 -4441.78 -88.251 -68.9873 -83.9768 -4543.02 28.6622 -69.5505 35.3826 -4095.15 ENERGY: 2221 2575.7958 3613.0152 5572.0625 9.8432 -90354.7795 2174.2245 0.0000 0.0000 0.0000 -76409.8382 0.0000 -76409.8382 -76409.8382 0.0000 -4375.4284 -4359.9863 329585.6008 -4375.4284 -4359.9863 LINE MINIMIZER BRACKET: DX 1.80005e-06 1.62005e-05 DU -0.000664117 0.00899766 DUDX -36.5325 -17.6244 152.704 PRESSURE: 2222 -4457.18 -82.2277 -69.1428 -82.2277 -4558.4 29.3634 -69.1428 29.3634 -4110.81 GPRESSURE: 2222 -4441.79 -88.2507 -68.9886 -83.9775 -4543.04 28.6601 -69.5514 35.3767 -4095.14 ENERGY: 2222 2575.8143 3613.0199 5572.0619 9.8432 -90354.8117 2174.2330 0.0000 0.0000 0.0000 -76409.8395 0.0000 -76409.8395 -76409.8395 0.0000 -4375.4654 -4359.9886 329585.6008 -4375.4654 -4359.9886 LINE MINIMIZER BRACKET: DX 1.62005e-06 1.45804e-05 DU -0.00128396 0.0102816 DUDX -17.6244 -0.60588 152.704 LINE MINIMIZER REDUCING GRADIENT FROM 7107.72 TO 7.10772 PRESSURE: 2223 -4447.21 -82.6678 -69.9945 -82.6678 -4548.25 32.5374 -69.9945 32.5374 -4104.12 GPRESSURE: 2223 -4436.97 -88.5921 -69.2498 -84.7757 -4538.15 33.0854 -70.2915 37.6633 -4091.21 ENERGY: 2223 2573.3394 3612.3544 5571.8884 9.7182 -90356.2270 2176.3522 0.0000 0.0000 0.0000 -76412.5744 0.0000 -76412.5744 -76412.5744 0.0000 -4366.5266 -4355.4429 329585.6008 -4366.5266 -4355.4429 PRESSURE: 2224 -4438.9 -83.1093 -70.8584 -83.1093 -4539.99 35.5854 -70.8584 35.5854 -4099.11 GPRESSURE: 2224 -4432.36 -88.9812 -69.468 -85.6236 -4533.57 37.3876 -70.9802 39.8181 -4087.58 ENERGY: 2224 2572.2929 3612.2029 5571.7434 9.6322 -90357.8352 2178.6353 0.0000 0.0000 0.0000 -76413.3286 0.0000 -76413.3286 -76413.3286 0.0000 -4359.3333 -4351.1690 329585.6008 -4359.3333 -4351.1690 PRESSURE: 2225 -4426.82 -84.0448 -72.8588 -84.0448 -4528.51 41.709 -72.8588 41.709 -4093.55 GPRESSURE: 2225 -4423.33 -89.9509 -70.0282 -87.5148 -4524.67 46.0347 -72.449 44.1438 -4080.65 ENERGY: 2225 2574.4963 3613.4399 5571.5406 9.5789 -90361.1791 2183.7264 0.0000 0.0000 0.0000 -76408.3971 0.0000 -76408.3971 -76408.3971 0.0000 -4349.6256 -4342.8839 329585.6008 -4349.6256 -4342.8839 LINE MINIMIZER BRACKET: DX 0.000544207 0.00108841 DU -0.754211 4.93145 DUDX -3250.46 625.171 8448.22 PRESSURE: 2226 -4440.1 -83.0335 -70.7035 -83.0335 -4541.17 35.0648 -70.7035 35.0648 -4099.77 GPRESSURE: 2226 -4433.08 -88.9091 -69.4168 -85.4831 -4534.29 36.6707 -70.8554 39.437 -4088.12 ENERGY: 2226 2572.3617 3612.1927 5571.7641 9.6430 -90357.5822 2178.2693 0.0000 0.0000 0.0000 -76413.3514 0.0000 -76413.3514 -76413.3514 0.0000 -4360.3484 -4351.8269 329585.6008 -4360.3484 -4351.8269 LINE MINIMIZER BRACKET: DX 0.000459619 8.45877e-05 DU -0.777017 0.0228066 DUDX -3250.46 21.4356 625.171 PRESSURE: 2227 -4440.77 -83.0085 -70.6333 -83.0085 -4541.85 34.8129 -70.6333 34.8129 -4100.19 GPRESSURE: 2227 -4433.48 -88.8878 -69.4035 -85.4218 -4534.69 36.3131 -70.8015 39.262 -4088.45 ENERGY: 2227 2572.4136 3612.1924 5571.7756 9.6493 -90357.4631 2178.0722 0.0000 0.0000 0.0000 -76413.3600 0.0000 -76413.3600 -76413.3600 0.0000 -4360.9367 -4352.2055 329585.6008 -4360.9367 -4352.2055 LINE MINIMIZER BRACKET: DX 0.000413657 4.59619e-05 DU -0.785642 0.00862478 DUDX -3250.46 -306.337 21.4356 PRESSURE: 2228 -4440.57 -83.0189 -70.6547 -83.0189 -4541.65 34.8881 -70.6547 34.8881 -4100.07 GPRESSURE: 2228 -4433.36 -88.8978 -69.4073 -85.4425 -4534.58 36.421 -70.8182 39.313 -4088.36 ENERGY: 2228 2572.3964 3612.1921 5571.7720 9.6473 -90357.5096 2178.1332 0.0000 0.0000 0.0000 -76413.3686 0.0000 -76413.3686 -76413.3686 0.0000 -4360.7645 -4352.0996 329585.6008 -4360.7645 -4352.0996 LINE MINIMIZER BRACKET: DX 1.42512e-05 3.17107e-05 DU -0.00862603 0.0172508 DUDX -306.337 -204.734 21.4356 PRESSURE: 2229 -4440.5 -83.0187 -70.6585 -83.0187 -4541.59 34.9088 -70.6585 34.9088 -4100.03 GPRESSURE: 2229 -4433.32 -88.8969 -69.4053 -85.4458 -4534.54 36.4515 -70.8206 39.3266 -4088.32 ENERGY: 2229 2572.3914 3612.1921 5571.7709 9.6467 -90357.5199 2178.1518 0.0000 0.0000 0.0000 -76413.3671 0.0000 -76413.3671 -76413.3671 0.0000 -4360.7078 -4352.0627 329585.6008 -4360.7078 -4352.0627 LINE MINIMIZER BRACKET: DX 1.42512e-05 4.33546e-06 DU -0.00862603 0.00155832 DUDX -306.337 -204.734 -173.76 PRESSURE: 2230 -4440.57 -83.0189 -70.6547 -83.0189 -4541.65 34.8881 -70.6547 34.8881 -4100.07 GPRESSURE: 2230 -4433.36 -88.8978 -69.4073 -85.4425 -4534.58 36.421 -70.8182 39.313 -4088.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2572.3964 3612.1921 5571.7720 9.6473 -90357.5096 2178.1332 0.0000 0.0000 0.0000 -76413.3686 0.0000 -76413.3686 -76413.3686 0.0000 -4360.7645 -4352.0996 329585.6008 -4360.7645 -4352.0996 LINE MINIMIZER REDUCING GRADIENT FROM 7053.74 TO 7.05374 PRESSURE: 2231 -4427.77 -82.2758 -70.4263 -82.2758 -4529.74 35.3498 -70.4263 35.3498 -4093.99 GPRESSURE: 2231 -4430.64 -87.0578 -68.7315 -84.2229 -4532.87 36.3242 -70.133 37.3767 -4092.37 ENERGY: 2231 2567.7836 3610.9624 5571.6776 9.5710 -90356.6560 2180.2728 0.0000 0.0000 0.0000 -76416.3886 0.0000 -76416.3886 -76416.3886 0.0000 -4350.5019 -4351.9627 329585.6008 -4350.5019 -4351.9627 PRESSURE: 2232 -4416.39 -81.5301 -70.2229 -81.5301 -4519.49 35.7169 -70.2229 35.7169 -4089.37 GPRESSURE: 2232 -4427.96 -85.2491 -68.0385 -83.0457 -4531.34 36.1134 -69.4177 35.3242 -4096.54 ENERGY: 2232 2564.2822 3610.1548 5571.6104 9.5260 -90355.8845 2182.5594 0.0000 0.0000 0.0000 -76417.7517 0.0000 -76417.7517 -76417.7517 0.0000 -4341.7516 -4351.9479 329585.6008 -4341.7516 -4351.9479 PRESSURE: 2233 -4398.07 -79.9173 -70.0103 -79.9173 -4503.42 36.4596 -70.0103 36.4596 -4084.03 GPRESSURE: 2233 -4422.93 -81.6439 -66.715 -80.665 -4528.25 35.6695 -68.0302 31.1554 -4104.86 ENERGY: 2233 2560.6168 3609.8058 5571.5569 9.5306 -90354.3696 2187.6014 0.0000 0.0000 0.0000 -76415.2580 0.0000 -76415.2580 -76415.2580 0.0000 -4328.5097 -4352.0125 329585.6008 -4328.5097 -4352.0125 LINE MINIMIZER BRACKET: DX 0.000547326 0.00109465 DU -1.36317 2.49376 DUDX -3988.38 -911.309 5293.43 PRESSURE: 2234 -4413.36 -81.3038 -70.1935 -81.3038 -4516.81 35.8405 -70.1935 35.8405 -4088.26 GPRESSURE: 2234 -4427.17 -84.731 -67.8627 -82.7013 -4530.88 36.0684 -69.2336 34.7521 -4097.69 ENERGY: 2234 2563.4859 3610.0016 5571.5961 9.5190 -90355.6355 2183.2407 0.0000 0.0000 0.0000 -76417.7922 0.0000 -76417.7922 -76417.7922 0.0000 -4339.4771 -4351.9151 329585.6008 -4339.4771 -4351.9151 LINE MINIMIZER BRACKET: DX 0.000156386 0.000938267 DU -0.0405045 2.53427 DUDX -911.309 -29.1063 5293.43 PRESSURE: 2235 -4411.63 -81.1474 -70.1749 -81.1474 -4515.25 35.9132 -70.1749 35.9132 -4087.62 GPRESSURE: 2235 -4426.73 -84.4 -67.753 -82.4753 -4530.6 36.04 -69.1208 34.4062 -4098.37 ENERGY: 2235 2563.0517 3609.9262 5571.5886 9.5159 -90355.4885 2183.6556 0.0000 0.0000 0.0000 -76417.7504 0.0000 -76417.7504 -76417.7504 0.0000 -4338.1705 -4351.8990 329585.6008 -4338.1705 -4351.8990 LINE MINIMIZER BRACKET: DX 0.000156386 9.38267e-05 DU -0.0405045 0.0418626 DUDX -911.309 -29.1063 500.797 PRESSURE: 2236 -4413.18 -81.2822 -70.1978 -81.2822 -4516.65 35.8417 -70.1978 35.8417 -4088.2 GPRESSURE: 2236 -4427.12 -84.6919 -67.8583 -82.6729 -4530.85 36.0592 -69.2288 34.7114 -4097.77 ENERGY: 2236 2563.4410 3609.9935 5571.5953 9.5186 -90355.6186 2183.2820 0.0000 0.0000 0.0000 -76417.7882 0.0000 -76417.7882 -76417.7882 0.0000 -4339.3420 -4351.9108 329585.6008 -4339.3420 -4351.9108 LINE MINIMIZER BRACKET: DX 0.000156386 9.38267e-06 DU -0.0405045 0.00408281 DUDX -911.309 -29.1063 23.9038 PRESSURE: 2237 -4413.34 -81.3026 -70.1932 -81.3026 -4516.8 35.8412 -70.1932 35.8412 -4088.25 GPRESSURE: 2237 -4427.16 -84.728 -67.8616 -82.6993 -4530.88 36.0681 -69.2325 34.7486 -4097.7 ENERGY: 2237 2563.4814 3610.0008 5571.5960 9.5189 -90355.6341 2183.2449 0.0000 0.0000 0.0000 -76417.7921 0.0000 -76417.7921 -76417.7921 0.0000 -4339.4639 -4351.9151 329585.6008 -4339.4639 -4351.9151 LINE MINIMIZER BRACKET: DX 0.000156386 9.38267e-07 DU -0.0405045 0.000122919 DUDX -911.309 -29.1063 -23.8108 PRESSURE: 2238 -4413.36 -81.3038 -70.1935 -81.3038 -4516.81 35.8405 -70.1935 35.8405 -4088.26 GPRESSURE: 2238 -4427.17 -84.731 -67.8627 -82.7013 -4530.88 36.0684 -69.2336 34.7521 -4097.69 ENERGY: 2238 2563.4859 3610.0016 5571.5961 9.5190 -90355.6355 2183.2407 0.0000 0.0000 0.0000 -76417.7922 0.0000 -76417.7922 -76417.7922 0.0000 -4339.4771 -4351.9151 329585.6008 -4339.4771 -4351.9151 LINE MINIMIZER REDUCING GRADIENT FROM 8230.91 TO 8.23091 PRESSURE: 2239 -4423.32 -82.2289 -70.5248 -82.2289 -4527.1 34.3749 -70.5248 34.3749 -4089.1 GPRESSURE: 2239 -4430.84 -82.554 -69.2857 -82.1319 -4536.06 34.4995 -70.2206 31.8695 -4097.61 ENERGY: 2239 2565.4712 3609.8066 5571.4874 9.5055 -90362.4863 2185.5502 0.0000 0.0000 0.0000 -76420.6653 0.0000 -76420.6653 -76420.6653 0.0000 -4346.5040 -4354.8396 329585.6008 -4346.5040 -4354.8396 PRESSURE: 2240 -4434.84 -83.3898 -70.9863 -83.3898 -4539.29 32.9859 -70.9863 32.9859 -4091.65 GPRESSURE: 2240 -4434.44 -80.6492 -70.7747 -81.8474 -4541.41 32.996 -71.2661 29.0474 -4097.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2569.1564 3610.1462 5571.4056 9.5101 -90369.3378 2188.0333 0.0000 0.0000 0.0000 -76421.0862 0.0000 -76421.0862 -76421.0862 0.0000 -4355.2566 -4357.8548 329585.6008 -4355.2566 -4357.8548 PRESSURE: 2241 -4463.1 -85.6644 -71.976 -85.6644 -4569.24 29.9978 -71.976 29.9978 -4102.22 GPRESSURE: 2241 -4441.98 -76.9526 -73.6245 -81.3702 -4552.47 29.7559 -73.1702 23.1248 -4098.74 ENERGY: 2241 2581.6381 3612.4300 5571.3205 9.5719 -90383.2809 2193.5576 0.0000 0.0000 0.0000 -76414.7627 0.0000 -76414.7627 -76414.7627 0.0000 -4378.1867 -4364.3996 329585.6008 -4378.1867 -4364.3996 LINE MINIMIZER BRACKET: DX 0.000496542 0.000993084 DU -0.420874 6.3235 DUDX -3431.61 1389.07 11110.4 PRESSURE: 2242 -4431.08 -83.0192 -70.8432 -83.0192 -4535.31 33.4064 -70.8432 33.4064 -4090.72 GPRESSURE: 2242 -4433.31 -81.2273 -70.319 -81.919 -4539.74 33.4522 -70.9477 29.9173 -4097.7 ENERGY: 2242 2567.8300 3609.9835 5571.4281 9.5068 -90367.2204 2187.2431 0.0000 0.0000 0.0000 -76421.2289 0.0000 -76421.2289 -76421.2289 0.0000 -4352.3665 -4356.9201 329585.6008 -4352.3665 -4356.9201 LINE MINIMIZER BRACKET: DX 0.000342356 0.000154186 DU -0.563547 0.142673 DUDX -3431.61 -110.143 1389.07 PRESSURE: 2243 -4431.45 -83.0548 -70.8468 -83.0548 -4535.69 33.3615 -70.8468 33.3615 -4090.81 GPRESSURE: 2243 -4433.43 -81.1684 -70.3545 -81.911 -4539.9 33.4038 -70.9698 29.8272 -4097.71 ENERGY: 2243 2567.9553 3609.9975 5571.4258 9.5070 -90367.4348 2187.3213 0.0000 0.0000 0.0000 -76421.2279 0.0000 -76421.2279 -76421.2279 0.0000 -4352.6512 -4357.0164 329585.6008 -4352.6512 -4357.0164 LINE MINIMIZER BRACKET: DX 0.000342356 1.54186e-05 DU -0.563547 0.000938199 DUDX -3431.61 -110.143 39.6842 PRESSURE: 2244 -4431.19 -83.0314 -70.8495 -83.0314 -4535.42 33.3942 -70.8495 33.3942 -4090.75 GPRESSURE: 2244 -4433.35 -81.2093 -70.3351 -81.917 -4539.78 33.4389 -70.9599 29.8904 -4097.71 ENERGY: 2244 2567.8702 3609.9880 5571.4274 9.5068 -90367.2861 2187.2683 0.0000 0.0000 0.0000 -76421.2254 0.0000 -76421.2254 -76421.2254 0.0000 -4352.4540 -4356.9471 329585.6008 -4352.4540 -4356.9471 LINE MINIMIZER BRACKET: DX 0.000342356 4.96591e-06 DU -0.563547 0.00345923 DUDX -3431.61 -110.143 -61.9096 PRESSURE: 2245 -4431.08 -83.0192 -70.8432 -83.0192 -4535.31 33.4064 -70.8432 33.4064 -4090.72 GPRESSURE: 2245 -4433.31 -81.2273 -70.319 -81.919 -4539.74 33.4522 -70.9477 29.9173 -4097.7 ENERGY: 2245 2567.8300 3609.9835 5571.4281 9.5068 -90367.2204 2187.2431 0.0000 0.0000 0.0000 -76421.2289 0.0000 -76421.2289 -76421.2289 0.0000 -4352.3665 -4356.9201 329585.6008 -4352.3665 -4356.9201 LINE MINIMIZER REDUCING GRADIENT FROM 8241.4 TO 8.2414 PRESSURE: 2246 -4444.05 -84.3591 -69.5596 -84.3591 -4547.7 33.8622 -69.5596 33.8622 -4103.96 GPRESSURE: 2246 -4430.95 -80.0562 -70.6779 -82.5029 -4537.14 34.82 -71.0491 30.4066 -4096.26 ENERGY: 2246 2572.7047 3610.7493 5571.2389 9.5716 -90378.0660 2189.4983 0.0000 0.0000 0.0000 -76424.3033 0.0000 -76424.3033 -76424.3033 0.0000 -4365.2359 -4354.7818 329585.6008 -4365.2359 -4354.7818 PRESSURE: 2247 -4458.74 -85.7325 -68.4139 -85.7325 -4561.96 34.3851 -68.4139 34.3851 -4118.78 GPRESSURE: 2247 -4428.68 -78.9685 -71.1014 -83.1707 -4534.65 36.2321 -71.1931 30.9341 -4094.85 ENERGY: 2247 2578.8429 3611.9757 5571.0793 9.6724 -90388.9623 2191.9237 0.0000 0.0000 0.0000 -76425.4684 0.0000 -76425.4684 -76425.4684 0.0000 -4379.8264 -4352.7241 329585.6008 -4379.8264 -4352.7241 PRESSURE: 2248 -4493.49 -88.6617 -65.9968 -88.6617 -4596.11 35.4017 -65.9968 35.4017 -4153.87 GPRESSURE: 2248 -4424.64 -77.159 -71.5767 -84.8147 -4530.05 38.9352 -71.0736 31.8338 -4092.84 ENERGY: 2248 2594.9323 3615.8110 5570.8490 9.9826 -90411.2084 2197.3256 0.0000 0.0000 0.0000 -76422.3079 0.0000 -76422.3079 -76422.3079 0.0000 -4414.4887 -4349.1797 329585.6008 -4414.4887 -4349.1797 LINE MINIMIZER BRACKET: DX 0.000496156 0.000992313 DU -1.16511 3.16049 DUDX -4436.25 -603.117 7173.11 PRESSURE: 2249 -4461.9 -86.0064 -68.2027 -86.0064 -4565.03 34.4886 -68.2027 34.4886 -4121.97 GPRESSURE: 2249 -4428.26 -78.7577 -71.1917 -83.3067 -4534.16 36.5065 -71.23 31.0348 -4094.61 ENERGY: 2249 2580.2225 3612.2763 5571.0509 9.6969 -90391.1625 2192.4300 0.0000 0.0000 0.0000 -76425.4858 0.0000 -76425.4858 -76425.4858 0.0000 -4382.9676 -4352.3409 329585.6008 -4382.9676 -4352.3409 LINE MINIMIZER BRACKET: DX 9.92313e-05 0.000893081 DU -0.0174283 3.17792 DUDX -603.117 167.21 7173.11 PRESSURE: 2250 -4461.1 -85.9337 -68.2431 -85.9337 -4564.27 34.4649 -68.2431 34.4649 -4121.18 GPRESSURE: 2250 -4428.34 -78.803 -71.158 -83.2667 -4534.27 36.4416 -71.21 31.0129 -4094.66 TIMING: 2250 CPU: 877.032, 0.382346/step Wall: 877.032, 0.382346/step, 0.185862 hours remaining, 2553.117188 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 2579.8814 3612.2013 5571.0577 9.6908 -90390.6156 2192.3059 0.0000 0.0000 0.0000 -76425.4785 0.0000 -76425.4785 -76425.4785 0.0000 -4382.1834 -4352.4223 329585.6008 -4382.1834 -4352.4223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 2.41984e-05 0.000893081 DU -0.00726627 3.17792 DUDX -20.7981 167.21 7173.11 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 0.004 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4461.76 -85.9877 -68.2058 -85.9877 -4564.9 34.4811 -68.2058 34.4811 -4121.84 GPRESSURE: 2251 -4428.27 -78.7601 -71.1809 -83.2944 -4534.19 36.4921 -71.222 31.0276 -4094.62 ENERGY: 2251 2580.1613 3612.2628 5571.0521 9.6958 -90391.0689 2192.4078 0.0000 0.0000 0.0000 -76425.4891 0.0000 -76425.4891 -76425.4891 0.0000 -4382.8320 -4352.3604 329585.6008 -4382.8320 -4352.3604 LINE MINIMIZER BRACKET: DX 1.98708e-05 4.3276e-06 DU -0.0105835 0.00331723 DUDX -20.7981 133.572 167.21 PRESSURE: 2252 -4461.7 -85.9829 -68.2099 -85.9829 -4564.84 34.4807 -68.2099 34.4807 -4121.78 GPRESSURE: 2252 -4428.28 -78.765 -71.1787 -83.2924 -4534.2 36.4883 -71.2211 31.0273 -4094.63 ENERGY: 2252 2580.1332 3612.2566 5571.0527 9.6953 -90391.0259 2192.3976 0.0000 0.0000 0.0000 -76425.4906 0.0000 -76425.4906 -76425.4906 0.0000 -4382.7697 -4352.3696 329585.6008 -4382.7697 -4352.3696 LINE MINIMIZER BRACKET: DX 1.78787e-05 1.99206e-06 DU -0.0120369 0.00145337 DUDX -20.7981 118.1 133.572 PRESSURE: 2253 -4461.64 -85.9753 -68.2112 -85.9753 -4564.78 34.4781 -68.2112 34.4781 -4121.72 GPRESSURE: 2253 -4428.29 -78.7663 -71.1746 -83.2874 -4534.21 36.4826 -71.2181 31.025 -4094.64 ENERGY: 2253 2580.1079 3612.2510 5571.0532 9.6948 -90390.9873 2192.3884 0.0000 0.0000 0.0000 -76425.4919 0.0000 -76425.4919 -76425.4919 0.0000 -4382.7138 -4352.3776 329585.6008 -4382.7138 -4352.3776 LINE MINIMIZER BRACKET: DX 1.60908e-05 1.78787e-06 DU -0.0134036 0.00136674 DUDX -20.7981 104.186 118.1 PRESSURE: 2254 -4461.59 -85.9694 -68.2176 -85.9694 -4564.73 34.4747 -68.2176 34.4747 -4121.67 GPRESSURE: 2254 -4428.29 -78.7679 -71.1762 -83.2836 -4534.22 36.4763 -71.2207 31.0212 -4094.64 ENERGY: 2254 2580.0852 3612.2460 5571.0536 9.6944 -90390.9504 2192.3801 0.0000 0.0000 0.0000 -76425.4910 0.0000 -76425.4910 -76425.4910 0.0000 -4382.6610 -4352.3823 329585.6008 -4382.6610 -4352.3823 LINE MINIMIZER BRACKET: DX 1.60908e-06 1.78787e-06 DU -0.000972072 0.00136674 DUDX 91.7303 104.186 118.1 PRESSURE: 2255 -4461.64 -85.9753 -68.2112 -85.9753 -4564.78 34.4781 -68.2112 34.4781 -4121.72 GPRESSURE: 2255 -4428.29 -78.7663 -71.1746 -83.2874 -4534.21 36.4826 -71.2181 31.025 -4094.64 ENERGY: 2255 2580.1079 3612.2510 5571.0532 9.6948 -90390.9873 2192.3884 0.0000 0.0000 0.0000 -76425.4919 0.0000 -76425.4919 -76425.4919 0.0000 -4382.7138 -4352.3776 329585.6008 -4382.7138 -4352.3776 LINE MINIMIZER REDUCING GRADIENT FROM 7658.38 TO 7.65838 PRESSURE: 2256 -4454.22 -85.1489 -67.6315 -85.1489 -4560.22 34.7993 -67.6315 34.7993 -4120.32 GPRESSURE: 2256 -4424.55 -78.3673 -69.0192 -83.6131 -4532.47 36.9433 -69.5905 30.6848 -4093.42 ENERGY: 2256 2577.7748 3612.2371 5570.8293 9.8160 -90393.3126 2194.2645 0.0000 0.0000 0.0000 -76428.3909 0.0000 -76428.3909 -76428.3909 0.0000 -4378.2531 -4350.1432 329585.6008 -4378.2531 -4350.1432 PRESSURE: 2257 -4448.3 -84.3703 -67.0959 -84.3703 -4557.49 35.14 -67.0959 35.14 -4120.68 GPRESSURE: 2257 -4420.78 -78.066 -66.8385 -84.0386 -4530.89 37.4047 -67.9267 30.3407 -4092.46 ENERGY: 2257 2576.7864 3612.7174 5570.6311 9.9737 -90395.7306 2196.3156 0.0000 0.0000 0.0000 -76429.3063 0.0000 -76429.3063 -76429.3063 0.0000 -4375.4858 -4348.0436 329585.6008 -4375.4858 -4348.0436 PRESSURE: 2258 -4441.1 -82.8895 -66.3497 -82.8895 -4556.86 35.7739 -66.3497 35.7739 -4126.09 GPRESSURE: 2258 -4413.31 -77.6883 -62.5745 -85.0769 -4527.61 38.2341 -64.6569 29.5225 -4090.81 ENERGY: 2258 2578.8495 3615.1646 5570.3121 10.4020 -90400.5807 2200.9864 0.0000 0.0000 0.0000 -76424.8662 0.0000 -76424.8662 -76424.8662 0.0000 -4374.6837 -4343.9089 329585.6008 -4374.6837 -4343.9089 LINE MINIMIZER BRACKET: DX 0.00050416 0.00100832 DU -0.915398 4.44018 DUDX -3675.22 331.695 8439.33 PRESSURE: 2259 -4448.8 -84.456 -67.1361 -84.456 -4557.66 35.0923 -67.1361 35.0923 -4120.54 GPRESSURE: 2259 -4421.14 -78.1002 -67.0478 -84.0004 -4531.02 37.3449 -68.0828 30.3642 -4092.52 ENERGY: 2259 2576.8247 3612.6471 5570.6498 9.9563 -90395.4669 2196.1024 0.0000 0.0000 0.0000 -76429.2867 0.0000 -76429.2867 -76429.2867 0.0000 -4375.6658 -4348.2272 329585.6008 -4375.6658 -4348.2272 LINE MINIMIZER BRACKET: DX 5.0416e-05 0.00100832 DU -0.0196771 4.44018 DUDX -70.1251 331.695 8439.33 PRESSURE: 2260 -4448.41 -84.3863 -67.1063 -84.3863 -4557.53 35.134 -67.1063 35.134 -4120.65 GPRESSURE: 2260 -4420.86 -78.0701 -66.8877 -84.0262 -4530.92 37.3955 -67.9641 30.3509 -4092.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2576.7940 3612.7008 5570.6354 9.9697 -90395.6714 2196.2665 0.0000 0.0000 0.0000 -76429.3051 0.0000 -76429.3051 -76429.3051 0.0000 -4375.5274 -4348.0872 329585.6008 -4375.5274 -4348.0872 LINE MINIMIZER BRACKET: DX 1.1581e-05 0.00100832 DU -0.00127655 4.44018 DUDX 239.397 331.695 8439.33 PRESSURE: 2261 -4448.3 -84.3703 -67.0959 -84.3703 -4557.49 35.14 -67.0959 35.14 -4120.68 GPRESSURE: 2261 -4420.78 -78.066 -66.8385 -84.0386 -4530.89 37.4047 -67.9267 30.3407 -4092.46 ENERGY: 2261 2576.7864 3612.7174 5570.6311 9.9737 -90395.7306 2196.3156 0.0000 0.0000 0.0000 -76429.3063 0.0000 -76429.3063 -76429.3063 0.0000 -4375.4858 -4348.0436 329585.6008 -4375.4858 -4348.0436 LINE MINIMIZER REDUCING GRADIENT FROM 8383.18 TO 8.38318 PRESSURE: 2262 -4428.95 -85.1859 -67.8859 -85.1859 -4537.55 32.987 -67.8859 32.987 -4091.38 GPRESSURE: 2262 -4418.78 -79.8547 -65.267 -85.736 -4527.62 35.1363 -66.6316 27.5073 -4081.52 ENERGY: 2262 2571.0362 3611.5417 5570.3754 9.9790 -90393.1690 2198.1305 0.0000 0.0000 0.0000 -76432.1063 0.0000 -76432.1063 -76432.1063 0.0000 -4352.6251 -4342.6403 329585.6008 -4352.6251 -4342.6403 PRESSURE: 2263 -4411.44 -85.9822 -68.661 -85.9822 -4519.62 30.7106 -68.661 30.7106 -4063.89 GPRESSURE: 2263 -4416.89 -81.6808 -63.6083 -87.469 -4524.49 32.7508 -65.2175 24.5451 -4070.77 ENERGY: 2263 2566.8189 3610.8731 5570.1421 10.0047 -90390.7228 2200.1588 0.0000 0.0000 0.0000 -76432.7252 0.0000 -76432.7252 -76432.7252 0.0000 -4331.6498 -4337.3837 329585.6008 -4331.6498 -4337.3837 PRESSURE: 2264 -4381.42 -87.4623 -70.4772 -87.4623 -4489.64 26.1096 -70.4772 26.1096 -4014.64 GPRESSURE: 2264 -4412.93 -85.4093 -60.2747 -90.9732 -4518.47 27.9349 -62.3802 18.5651 -4050.15 ENERGY: 2264 2562.9809 3611.0597 5569.7427 10.1170 -90386.1179 2204.9138 0.0000 0.0000 0.0000 -76427.3038 0.0000 -76427.3038 -76427.3038 0.0000 -4295.2331 -4327.1841 329585.6008 -4295.2331 -4327.1841 LINE MINIMIZER BRACKET: DX 0.000471336 0.000942673 DU -0.618868 5.42144 DUDX -3672.29 1062.22 10636.7 PRESSURE: 2265 -4415.22 -85.8259 -68.4763 -85.8259 -4523.46 31.2132 -68.4763 31.2132 -4069.86 GPRESSURE: 2265 -4417.33 -81.2878 -63.9768 -87.0988 -4525.18 33.281 -65.5308 25.2014 -4073.14 ENERGY: 2265 2567.6289 3610.9786 5570.1923 9.9972 -90391.2659 2199.6861 0.0000 0.0000 0.0000 -76432.7828 0.0000 -76432.7828 -76432.7828 0.0000 -4336.1840 -4338.5530 329585.6008 -4336.1840 -4338.5530 LINE MINIMIZER BRACKET: DX 0.000365944 0.000105393 DU -0.676477 0.0576089 DUDX -3672.29 1.38447 1062.22 LINE MINIMIZER REDUCING GRADIENT FROM 7158.03 TO 7.15803 PRESSURE: 2266 -4405.11 -87.759 -67.0799 -87.759 -4511.96 30.0817 -67.0799 30.0817 -4059.83 GPRESSURE: 2266 -4414.51 -83.4307 -64.0398 -88.2222 -4520.85 32.9111 -65.0032 24.7598 -4071.04 ENERGY: 2266 2566.3030 3610.6773 5569.9730 9.8631 -90394.2133 2201.8347 0.0000 0.0000 0.0000 -76435.5622 0.0000 -76435.5622 -76435.5622 0.0000 -4325.6326 -4335.4682 329585.6008 -4325.6326 -4335.4682 PRESSURE: 2267 -4396.46 -89.7479 -65.6702 -89.7479 -4502.16 28.9511 -65.6702 28.9511 -4051.39 GPRESSURE: 2267 -4411.75 -85.6614 -64.0338 -89.4233 -4516.69 32.5452 -64.3971 24.3207 -4069.17 ENERGY: 2267 2566.2583 3610.7701 5569.7781 9.7672 -90397.2929 2204.1707 0.0000 0.0000 0.0000 -76436.5486 0.0000 -76436.5486 -76436.5486 0.0000 -4316.6664 -4332.5378 329585.6008 -4316.6664 -4332.5378 PRESSURE: 2268 -4383.41 -94.1699 -63.0101 -94.1699 -4487.3 26.5062 -63.0101 26.5062 -4038.4 GPRESSURE: 2268 -4406.24 -90.6974 -63.9807 -92.3591 -4508.51 31.6649 -63.1221 23.235 -4065.3 ENERGY: 2268 2570.0136 3612.1382 5569.4615 9.6905 -90403.4940 2209.4487 0.0000 0.0000 0.0000 -76432.7414 0.0000 -76432.7414 -76432.7414 0.0000 -4303.0348 -4326.6837 329585.6008 -4303.0348 -4326.6837 LINE MINIMIZER BRACKET: DX 0.000517969 0.00103594 DU -0.986406 3.80716 DUDX -3562.88 51.1899 7352.51 PRESSURE: 2269 -4397.26 -89.5401 -65.7856 -89.5401 -4503.07 29.0646 -65.7856 29.0646 -4052.2 GPRESSURE: 2269 -4412.03 -85.4274 -64.0112 -89.2919 -4517.11 32.5825 -64.4368 24.3661 -4069.39 ENERGY: 2269 2566.2051 3610.7431 5569.7965 9.7751 -90396.9962 2203.9284 0.0000 0.0000 0.0000 -76436.5481 0.0000 -76436.5481 -76436.5481 0.0000 -4317.5121 -4332.8448 329585.6008 -4317.5121 -4332.8448 LINE MINIMIZER BRACKET: DX 5.17969e-05 0.00103594 DU -0.0004695 3.80716 DUDX -311.346 51.1899 7352.51 PRESSURE: 2270 -4396.81 -89.6701 -65.7139 -89.6701 -4502.56 28.9884 -65.7139 28.9884 -4051.74 GPRESSURE: 2270 -4411.88 -85.573 -64.0182 -89.3776 -4516.88 32.551 -64.4086 24.3278 -4069.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2566.2341 3610.7581 5569.7859 9.7705 -90397.1767 2204.0675 0.0000 0.0000 0.0000 -76436.5607 0.0000 -76436.5607 -76436.5607 0.0000 -4317.0355 -4332.6797 329585.6008 -4317.0355 -4332.6797 LINE MINIMIZER BRACKET: DX 2.97945e-05 2.20025e-05 DU -0.012539 0.0120695 DUDX -311.346 -102.845 51.1899 PRESSURE: 2271 -4396.77 -89.6803 -65.7131 -89.6803 -4502.52 28.9813 -65.7131 28.9813 -4051.7 GPRESSURE: 2271 -4411.87 -85.5842 -64.0237 -89.3844 -4516.87 32.5469 -64.4107 24.3241 -4069.25 ENERGY: 2271 2566.2364 3610.7593 5569.7851 9.7701 -90397.1858 2204.0778 0.0000 0.0000 0.0000 -76436.5571 0.0000 -76436.5571 -76436.5571 0.0000 -4316.9956 -4332.6626 329585.6008 -4316.9956 -4332.6626 LINE MINIMIZER BRACKET: DX 2.97945e-05 2.20025e-06 DU -0.012539 0.00354907 DUDX -311.346 -102.845 -87.4209 PRESSURE: 2272 -4396.81 -89.6701 -65.7139 -89.6701 -4502.56 28.9884 -65.7139 28.9884 -4051.74 GPRESSURE: 2272 -4411.88 -85.573 -64.0182 -89.3776 -4516.88 32.551 -64.4086 24.3278 -4069.28 ENERGY: 2272 2566.2341 3610.7581 5569.7859 9.7705 -90397.1767 2204.0675 0.0000 0.0000 0.0000 -76436.5607 0.0000 -76436.5607 -76436.5607 0.0000 -4317.0355 -4332.6797 329585.6008 -4317.0355 -4332.6797 LINE MINIMIZER REDUCING GRADIENT FROM 7406.99 TO 7.40699 PRESSURE: 2273 -4404.29 -89.5426 -62.8194 -89.5426 -4515.3 30.3331 -62.8194 30.3331 -4072.18 GPRESSURE: 2273 -4409.85 -85.714 -63.5091 -88.9532 -4520.32 34.8934 -63.3087 26.9626 -4076.8 ENERGY: 2273 2569.7574 3612.3321 5569.6577 9.6581 -90407.2063 2206.5596 0.0000 0.0000 0.0000 -76439.2415 0.0000 -76439.2415 -76439.2415 0.0000 -4330.5907 -4335.6588 329585.6008 -4330.5907 -4335.6588 PRESSURE: 2274 -4413.4 -89.4066 -59.9273 -89.4066 -4529.71 31.5314 -59.9273 31.5314 -4094.06 GPRESSURE: 2274 -4408.05 -85.8924 -62.9376 -88.5388 -4523.87 37.0824 -62.1383 29.4334 -4084.44 ENERGY: 2274 2574.7503 3614.3523 5569.5647 9.6037 -90417.3262 2209.2575 0.0000 0.0000 0.0000 -76439.7977 0.0000 -76439.7977 -76439.7977 0.0000 -4345.7221 -4338.7866 329585.6008 -4345.7221 -4338.7866 PRESSURE: 2275 -4436.08 -89.4493 -54.3841 -89.4493 -4563.35 34.0477 -54.3841 34.0477 -4142.28 GPRESSURE: 2275 -4404.69 -86.6727 -61.8317 -88.1534 -4531.15 41.5457 -59.817 34.423 -4100.23 ENERGY: 2275 2589.1603 3619.7311 5569.4867 9.6740 -90437.7504 2215.3192 0.0000 0.0000 0.0000 -76434.3791 0.0000 -76434.3791 -76434.3791 0.0000 -4380.5667 -4345.3526 329585.6008 -4380.5667 -4345.3526 LINE MINIMIZER BRACKET: DX 0.000507331 0.00101466 DU -0.556265 5.41867 DUDX -3174.21 1087.09 9723.64 PRESSURE: 2276 -4410.97 -89.4384 -60.6371 -89.4384 -4525.99 31.2469 -60.6371 31.2469 -4088.49 GPRESSURE: 2276 -4408.47 -85.8441 -63.0751 -88.6386 -4523 36.5508 -62.4251 28.8327 -4082.54 ENERGY: 2276 2573.3699 3613.8077 5569.5846 9.6118 -90414.8057 2208.5660 0.0000 0.0000 0.0000 -76439.8658 0.0000 -76439.8658 -76439.8658 0.0000 -4341.8169 -4338.0028 329585.6008 -4341.8169 -4338.0028 LINE MINIMIZER BRACKET: DX 0.000381042 0.000126289 DU -0.624317 0.0680516 DUDX -3174.21 23.0153 1087.09 PRESSURE: 2277 -4410.25 -89.4401 -60.8328 -89.4401 -4524.87 31.1683 -60.8328 31.1683 -4086.82 GPRESSURE: 2277 -4408.58 -85.8227 -63.0966 -88.6608 -4522.72 36.3982 -62.4939 28.6606 -4081.97 ENERGY: 2277 2572.9713 3613.6488 5569.5910 9.6149 -90414.0356 2208.3600 0.0000 0.0000 0.0000 -76439.8496 0.0000 -76439.8496 -76439.8496 0.0000 -4340.6452 -4337.7552 329585.6008 -4340.6452 -4337.7552 LINE MINIMIZER BRACKET: DX 3.81042e-05 0.000126289 DU -0.016185 0.0680516 DUDX -297.543 23.0153 1087.09 PRESSURE: 2278 -4410.9 -89.4362 -60.6544 -89.4362 -4525.88 31.2455 -60.6544 31.2455 -4088.32 GPRESSURE: 2278 -4408.47 -85.8394 -63.0749 -88.6383 -4522.97 36.5419 -62.4296 28.822 -4082.48 ENERGY: 2278 2573.3296 3613.7917 5569.5852 9.6121 -90414.7277 2208.5454 0.0000 0.0000 0.0000 -76439.8637 0.0000 -76439.8637 -76439.8637 0.0000 -4341.6982 -4337.9770 329585.6008 -4341.6982 -4337.9770 LINE MINIMIZER BRACKET: DX 3.81042e-06 0.000126289 DU -0.00203981 0.0680516 DUDX -9.0581 23.0153 1087.09 PRESSURE: 2279 -4410.97 -89.4378 -60.6385 -89.4378 -4525.97 31.2464 -60.6385 31.2464 -4088.47 GPRESSURE: 2279 -4408.47 -85.8433 -63.0747 -88.6382 -4523 36.5497 -62.4252 28.8313 -4082.54 ENERGY: 2279 2573.3658 3613.8061 5569.5846 9.6118 -90414.7975 2208.5640 0.0000 0.0000 0.0000 -76439.8652 0.0000 -76439.8652 -76439.8652 0.0000 -4341.8046 -4337.9998 329585.6008 -4341.8046 -4337.9998 LINE MINIMIZER BRACKET: DX 3.81042e-07 0.000126289 DU -0.000583488 0.0680516 DUDX 19.8042 23.0153 1087.09 PRESSURE: 2280 -4410.97 -89.4384 -60.6371 -89.4384 -4525.99 31.2469 -60.6371 31.2469 -4088.49 GPRESSURE: 2280 -4408.47 -85.8441 -63.0751 -88.6386 -4523 36.5508 -62.4251 28.8327 -4082.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2573.3699 3613.8077 5569.5846 9.6118 -90414.8057 2208.5660 0.0000 0.0000 0.0000 -76439.8658 0.0000 -76439.8658 -76439.8658 0.0000 -4341.8169 -4338.0028 329585.6008 -4341.8169 -4338.0028 LINE MINIMIZER REDUCING GRADIENT FROM 8208.77 TO 8.20877 PRESSURE: 2281 -4415.29 -89.5416 -58.7999 -89.5416 -4534.37 30.5956 -58.7999 30.5956 -4093.26 GPRESSURE: 2281 -4404.11 -86.5598 -60.9847 -90.1051 -4522.73 36.1768 -59.6102 28.8355 -4077.67 ENERGY: 2281 2576.3219 3614.6886 5569.4836 9.5208 -90423.7931 2210.8859 0.0000 0.0000 0.0000 -76442.8923 0.0000 -76442.8923 -76442.8923 0.0000 -4347.6406 -4334.8361 329585.6008 -4347.6406 -4334.8361 PRESSURE: 2282 -4420.97 -89.6161 -56.9946 -89.6161 -4544.61 30.0216 -56.9946 30.0216 -4099.75 GPRESSURE: 2282 -4399.54 -87.2963 -58.8705 -91.583 -4522.55 35.8757 -56.7682 28.9079 -4073.01 ENERGY: 2282 2580.3904 3616.0154 5569.4162 9.4665 -90432.8414 2213.4397 0.0000 0.0000 0.0000 -76444.1131 0.0000 -76444.1131 -76444.1131 0.0000 -4355.1095 -4331.7002 329585.6008 -4355.1095 -4331.7002 PRESSURE: 2283 -4436.83 -89.6338 -53.5447 -89.6338 -4569.99 28.7177 -53.5447 28.7177 -4117.23 GPRESSURE: 2283 -4390.17 -88.8077 -54.6087 -94.5739 -4521.82 35.1029 -51.0368 28.8737 -4063.66 ENERGY: 2283 2591.8955 3620.0058 5569.3847 9.4661 -90450.9131 2219.3073 0.0000 0.0000 0.0000 -76440.8537 0.0000 -76440.8537 -76440.8537 0.0000 -4374.6843 -4325.2164 329585.6008 -4374.6843 -4325.2164 LINE MINIMIZER BRACKET: DX 0.00047469 0.000949381 DU -1.22084 3.25942 DUDX -4421.14 -600.929 7170.84 PRESSURE: 2284 -4422.27 -89.5871 -56.6609 -89.5871 -4546.8 29.9051 -56.6609 29.9051 -4101.14 GPRESSURE: 2284 -4398.6 -87.4065 -58.4659 -91.8401 -4522.45 35.8128 -56.2183 28.9187 -4071.99 ENERGY: 2284 2581.3384 3616.3343 5569.4068 9.4600 -90434.6067 2213.9798 0.0000 0.0000 0.0000 -76444.0874 0.0000 -76444.0874 -76444.0874 0.0000 -4356.7389 -4331.0151 329585.6008 -4356.7389 -4331.0151 LINE MINIMIZER BRACKET: DX 0.00047469 9.49381e-05 DU -1.22084 0.0256573 DUDX -4421.14 -600.929 167.973 PRESSURE: 2285 -4421.42 -89.5922 -56.881 -89.5922 -4545.38 29.9684 -56.881 29.9684 -4100.26 GPRESSURE: 2285 -4399.23 -87.3206 -58.7321 -91.6574 -4522.53 35.8406 -56.5807 28.8977 -4072.69 ENERGY: 2285 2580.7123 3616.1234 5569.4128 9.4641 -90433.4669 2213.6249 0.0000 0.0000 0.0000 -76444.1295 0.0000 -76444.1295 -76444.1295 0.0000 -4355.6841 -4331.4841 329585.6008 -4355.6841 -4331.4841 LINE MINIMIZER BRACKET: DX 3.27435e-05 6.21946e-05 DU -0.016351 0.0420083 DUDX -600.929 -335.87 167.973 PRESSURE: 2286 -4421.57 -89.5833 -56.8498 -89.5833 -4545.63 29.9453 -56.8498 29.9453 -4100.41 GPRESSURE: 2286 -4399.13 -87.3276 -58.6938 -91.6792 -4522.53 35.8236 -56.5258 28.8886 -4072.58 ENERGY: 2286 2580.8149 3616.1579 5569.4118 9.4634 -90433.6642 2213.6835 0.0000 0.0000 0.0000 -76444.1327 0.0000 -76444.1327 -76444.1327 0.0000 -4355.8666 -4331.4151 329585.6008 -4355.8666 -4331.4151 LINE MINIMIZER BRACKET: DX 1.03279e-05 5.18667e-05 DU -0.00323194 0.0452402 DUDX -335.87 -252.293 167.973 PRESSURE: 2287 -4421.65 -89.59 -56.8262 -89.59 -4545.76 29.9408 -56.8262 29.9408 -4100.5 GPRESSURE: 2287 -4399.07 -87.342 -58.6665 -91.7038 -4522.53 35.8228 -56.4892 28.8915 -4072.52 ENERGY: 2287 2580.8730 3616.1774 5569.4112 9.4630 -90433.7742 2213.7166 0.0000 0.0000 0.0000 -76444.1330 0.0000 -76444.1330 -76444.1330 0.0000 -4355.9686 -4331.3751 329585.6008 -4355.9686 -4331.3751 LINE MINIMIZER BRACKET: DX 5.81823e-06 4.60484e-05 DU -0.000296554 0.0455368 DUDX -252.293 -205.21 167.973 PRESSURE: 2288 -4421.71 -89.5872 -56.8087 -89.5872 -4545.86 29.9417 -56.8087 29.9417 -4100.58 GPRESSURE: 2288 -4399.02 -87.3459 -58.6458 -91.7146 -4522.52 35.8267 -56.4613 28.8991 -4072.49 ENERGY: 2288 2580.9191 3616.1929 5569.4108 9.4627 -90433.8616 2213.7428 0.0000 0.0000 0.0000 -76444.1334 0.0000 -76444.1334 -76444.1334 0.0000 -4356.0499 -4331.3441 329585.6008 -4356.0499 -4331.3441 LINE MINIMIZER BRACKET: DX 4.60484e-06 4.14436e-05 DU -0.000419338 0.0459561 DUDX -205.21 -167.902 167.973 PRESSURE: 2289 -4421.76 -89.5872 -56.7914 -89.5872 -4545.94 29.9426 -56.7914 29.9426 -4100.63 GPRESSURE: 2289 -4398.97 -87.3519 -58.6253 -91.7269 -4522.5 35.8294 -56.4348 28.9055 -4072.43 ENERGY: 2289 2580.9606 3616.2069 5569.4103 9.4624 -90433.9281 2213.7664 0.0000 0.0000 0.0000 -76444.1215 0.0000 -76444.1215 -76444.1215 0.0000 -4356.1089 -4331.3016 329585.6008 -4356.1089 -4331.3016 LINE MINIMIZER BRACKET: DX 4.60484e-06 4.14436e-06 DU -0.000419338 0.011945 DUDX -205.21 -167.902 -134.314 PRESSURE: 2290 -4421.71 -89.5872 -56.8087 -89.5872 -4545.86 29.9417 -56.8087 29.9417 -4100.58 GPRESSURE: 2290 -4399.02 -87.3459 -58.6458 -91.7146 -4522.52 35.8267 -56.4613 28.8991 -4072.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2580.9191 3616.1929 5569.4108 9.4627 -90433.8616 2213.7428 0.0000 0.0000 0.0000 -76444.1334 0.0000 -76444.1334 -76444.1334 0.0000 -4356.0499 -4331.3441 329585.6008 -4356.0499 -4331.3441 LINE MINIMIZER REDUCING GRADIENT FROM 7688.83 TO 7.68883 PRESSURE: 2291 -4406.06 -91.0097 -57.8852 -91.0097 -4530.29 28.5484 -57.8852 28.5484 -4081.17 GPRESSURE: 2291 -4395.29 -90.1052 -57.788 -94.7846 -4518.56 33.5167 -54.7604 26.5062 -4067.44 ENERGY: 2291 2576.6666 3614.6318 5569.1907 9.3805 -90432.5696 2215.9113 0.0000 0.0000 0.0000 -76446.7886 0.0000 -76446.7886 -76446.7886 0.0000 -4339.1715 -4327.0959 329585.6008 -4339.1715 -4327.0959 PRESSURE: 2292 -4392.02 -92.4005 -58.9662 -92.4005 -4516.46 27.1343 -58.9662 27.1343 -4063.29 GPRESSURE: 2292 -4391.73 -92.8955 -56.8831 -97.8761 -4514.73 31.1821 -53.0091 24.0847 -4062.54 ENERGY: 2292 2573.8023 3613.5543 5568.9959 9.3316 -90431.3779 2218.2911 0.0000 0.0000 0.0000 -76447.4027 0.0000 -76447.4027 -76447.4027 0.0000 -4323.9212 -4322.9996 329585.6008 -4323.9212 -4322.9996 PRESSURE: 2293 -4368.73 -95.4502 -61.2226 -95.4502 -4493.75 24.2928 -61.2226 24.2928 -4032.1 GPRESSURE: 2293 -4385.05 -98.9101 -55.0321 -104.466 -4507.22 26.4931 -49.4376 19.2193 -4053.14 ENERGY: 2293 2572.2411 3612.8499 5568.6820 9.3324 -90429.2421 2223.7319 0.0000 0.0000 0.0000 -76442.4047 0.0000 -76442.4047 -76442.4047 0.0000 -4298.1960 -4315.1383 329585.6008 -4298.1960 -4315.1383 LINE MINIMIZER BRACKET: DX 0.000493332 0.000986664 DU -0.614127 4.99799 DUDX -3455.73 796.886 9383.75 PRESSURE: 2294 -4394.65 -92.0918 -58.7701 -92.0918 -4519 27.4005 -58.7701 27.4005 -4066.67 GPRESSURE: 2294 -4392.42 -92.3108 -57.0768 -97.2295 -4515.45 31.6278 -53.3715 24.5472 -4063.5 ENERGY: 2294 2574.2523 3613.7266 5569.0320 9.3385 -90431.6041 2217.8095 0.0000 0.0000 0.0000 -76447.4452 0.0000 -76447.4452 -76447.4452 0.0000 -4326.7718 -4323.7887 329585.6008 -4326.7718 -4323.7887 LINE MINIMIZER BRACKET: DX 0.000397059 9.62732e-05 DU -0.656587 0.0424601 DUDX -3455.73 -34.8643 796.886 PRESSURE: 2295 -4394.39 -92.1193 -58.7921 -92.1193 -4518.75 27.3752 -58.7921 27.3752 -4066.32 GPRESSURE: 2295 -4392.36 -92.3657 -57.0595 -97.2904 -4515.38 31.5847 -53.3375 24.5019 -4063.39 ENERGY: 2295 2574.2049 3613.7085 5569.0283 9.3378 -90431.5827 2217.8573 0.0000 0.0000 0.0000 -76447.4458 0.0000 -76447.4458 -76447.4458 0.0000 -4326.4856 -4323.7108 329585.6008 -4326.4856 -4323.7108 LINE MINIMIZER BRACKET: DX 9.62732e-06 8.66458e-05 DU -0.000669729 0.0431298 DUDX -34.8643 48.3609 796.886 PRESSURE: 2296 -4394.44 -92.1173 -58.794 -92.1173 -4518.79 27.3815 -58.794 27.3815 -4066.4 GPRESSURE: 2296 -4392.37 -92.3579 -57.0698 -97.2819 -4515.39 31.5946 -53.3513 24.5122 -4063.42 ENERGY: 2296 2574.2146 3613.7122 5569.0291 9.3379 -90431.5864 2217.8475 0.0000 0.0000 0.0000 -76447.4451 0.0000 -76447.4451 -76447.4451 0.0000 -4326.5435 -4323.7260 329585.6008 -4326.5435 -4323.7260 LINE MINIMIZER BRACKET: DX 1.97405e-06 8.66458e-05 DU -0.000746015 0.0431298 DUDX 31.3139 48.3609 796.886 PRESSURE: 2297 -4394.39 -92.1193 -58.7921 -92.1193 -4518.75 27.3752 -58.7921 27.3752 -4066.32 GPRESSURE: 2297 -4392.36 -92.3657 -57.0595 -97.2904 -4515.38 31.5847 -53.3375 24.5019 -4063.39 ENERGY: 2297 2574.2049 3613.7085 5569.0283 9.3378 -90431.5827 2217.8573 0.0000 0.0000 0.0000 -76447.4458 0.0000 -76447.4458 -76447.4458 0.0000 -4326.4856 -4323.7108 329585.6008 -4326.4856 -4323.7108 LINE MINIMIZER REDUCING GRADIENT FROM 7095.46 TO 7.09546 PRESSURE: 2298 -4382.53 -91.269 -60.0207 -91.269 -4508.68 28.5508 -60.0207 28.5508 -4059.24 GPRESSURE: 2298 -4393.71 -93.0226 -58.436 -96.8228 -4519.2 31.7644 -54.4405 25.2227 -4069.48 ENERGY: 2298 2568.6043 3612.3233 5568.7772 9.3816 -90428.9967 2220.0793 0.0000 0.0000 0.0000 -76449.8309 0.0000 -76449.8309 -76449.8309 0.0000 -4316.8143 -4327.4641 329585.6008 -4316.8143 -4327.4641 PRESSURE: 2299 -4372.16 -90.519 -61.2382 -90.519 -4500.2 29.6853 -61.2382 29.6853 -4053.74 GPRESSURE: 2299 -4395.19 -93.8175 -59.7775 -96.4751 -4523.09 31.8717 -55.5096 25.8765 -4075.84 ENERGY: 2299 2564.5133 3611.4535 5568.5757 9.5188 -90426.4681 2222.4933 0.0000 0.0000 0.0000 -76449.9135 0.0000 -76449.9135 -76449.9135 0.0000 -4308.7002 -4331.3734 329585.6008 -4308.7002 -4331.3734 PRESSURE: 2300 -4355.85 -88.953 -63.6653 -88.953 -4488.29 32.0808 -63.6653 32.0808 -4047.46 GPRESSURE: 2300 -4398.5 -95.4489 -62.3683 -95.8063 -4531.31 32.1493 -57.5673 27.2244 -4089.35 TIMING: 2300 CPU: 896.238, 0.384123/step Wall: 896.238, 0.384123/step, 0.181391 hours remaining, 2553.117188 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 2560.8675 3611.2609 5568.3191 10.0770 -90421.6587 2227.9335 0.0000 0.0000 0.0000 -76443.2006 0.0000 -76443.2006 -76443.2006 0.0000 -4297.1980 -4339.7217 329585.6008 -4297.1980 -4339.7217 LINE MINIMIZER BRACKET: DX 0.000502345 0.00100469 DU -0.0825775 6.71285 DUDX -2492.7 2128.48 11444.6 PRESSURE: 2301 -4376.86 -90.8999 -60.7194 -90.8999 -4503.9 29.1243 -60.7194 29.1243 -4056.12 GPRESSURE: 2301 -4394.56 -93.476 -59.1999 -96.6645 -4521.24 31.7918 -55.0614 25.5408 -4072.88 ENERGY: 2301 2566.2244 3611.7931 5568.6631 9.4434 -90427.6528 2221.3484 0.0000 0.0000 0.0000 -76450.1804 0.0000 -76450.1804 -76450.1804 0.0000 -4312.2945 -4329.5607 329585.6008 -4312.2945 -4329.5607 LINE MINIMIZER BRACKET: DX 0.00026918 0.000233165 DU -0.349457 0.26688 DUDX -2492.7 -19.0619 2128.48 PRESSURE: 2302 -4376.41 -90.8806 -60.7748 -90.8806 -4503.53 29.1892 -60.7748 29.1892 -4055.86 GPRESSURE: 2302 -4394.65 -93.529 -59.2626 -96.6641 -4521.44 31.808 -55.1112 25.583 -4073.17 ENERGY: 2302 2566.0386 3611.7542 5568.6539 9.4500 -90427.5460 2221.4610 0.0000 0.0000 0.0000 -76450.1883 0.0000 -76450.1883 -76450.1883 0.0000 -4311.9344 -4329.7548 329585.6008 -4311.9344 -4329.7548 LINE MINIMIZER BRACKET: DX 2.33165e-05 0.000209849 DU -0.00789812 0.274778 DUDX -19.0619 195.439 2128.48 PRESSURE: 2303 -4376.5 -90.8856 -60.7637 -90.8856 -4503.61 29.1844 -60.7637 29.1844 -4055.92 GPRESSURE: 2303 -4394.64 -93.521 -59.2503 -96.6662 -4521.42 31.8118 -55.101 25.5827 -4073.12 ENERGY: 2303 2566.0724 3611.7612 5568.6556 9.4488 -90427.5712 2221.4404 0.0000 0.0000 0.0000 -76450.1928 0.0000 -76450.1928 -76450.1928 0.0000 -4312.0066 -4329.7257 329585.6008 -4312.0066 -4329.7257 LINE MINIMIZER BRACKET: DX 1.90511e-05 4.26541e-06 DU -0.0124472 0.00454904 DUDX -19.0619 156.157 195.439 PRESSURE: 2304 -4376.53 -90.8861 -60.7612 -90.8861 -4503.63 29.1776 -60.7612 29.1776 -4055.94 GPRESSURE: 2304 -4394.63 -93.5154 -59.2473 -96.6652 -4521.39 31.809 -55.0987 25.5777 -4073.1 ENERGY: 2304 2566.0875 3611.7644 5568.6563 9.4483 -90427.5777 2221.4312 0.0000 0.0000 0.0000 -76450.1901 0.0000 -76450.1901 -76450.1901 0.0000 -4312.0334 -4329.7074 329585.6008 -4312.0334 -4329.7074 LINE MINIMIZER BRACKET: DX 1.90511e-06 4.26541e-06 DU -0.00268275 0.00454904 DUDX 138.671 156.157 195.439 PRESSURE: 2305 -4376.5 -90.8856 -60.7637 -90.8856 -4503.61 29.1844 -60.7637 29.1844 -4055.92 GPRESSURE: 2305 -4394.64 -93.521 -59.2503 -96.6662 -4521.42 31.8118 -55.101 25.5827 -4073.12 ENERGY: 2305 2566.0724 3611.7612 5568.6556 9.4488 -90427.5712 2221.4404 0.0000 0.0000 0.0000 -76450.1928 0.0000 -76450.1928 -76450.1928 0.0000 -4312.0066 -4329.7257 329585.6008 -4312.0066 -4329.7257 LINE MINIMIZER REDUCING GRADIENT FROM 5923.46 TO 5.92346 PRESSURE: 2306 -4380.43 -90.2156 -59.3929 -90.2156 -4509.67 28.2191 -59.3929 28.2191 -4060.23 GPRESSURE: 2306 -4391.39 -92.7779 -60.1079 -95.1005 -4521.85 30.5866 -55.8131 26.3594 -4069.3 ENERGY: 2306 2567.4211 3612.0893 5568.4990 9.5790 -90433.3111 2223.1610 0.0000 0.0000 0.0000 -76452.5618 0.0000 -76452.5618 -76452.5618 0.0000 -4316.7764 -4327.5133 329585.6008 -4316.7764 -4327.5133 PRESSURE: 2307 -4385.73 -89.4437 -58.157 -89.4437 -4517.16 27.1563 -58.157 27.1563 -4065.8 GPRESSURE: 2307 -4388.35 -91.9597 -61.0713 -93.4571 -4522.4 29.2452 -56.6383 27.0072 -4065.64 ENERGY: 2307 2569.9151 3612.7844 5568.3760 9.7720 -90439.1292 2225.0235 0.0000 0.0000 0.0000 -76453.2581 0.0000 -76453.2581 -76453.2581 0.0000 -4322.8968 -4325.4606 329585.6008 -4322.8968 -4325.4606 PRESSURE: 2308 -4400.26 -88.2131 -55.7505 -88.2131 -4535.96 25.1458 -55.7505 25.1458 -4079.99 GPRESSURE: 2308 -4382.7 -90.7185 -63.0288 -90.5553 -4523.36 26.5788 -58.316 28.3296 -4058.02 ENERGY: 2308 2578.3459 3615.2739 5568.2289 10.3452 -90450.6257 2229.1957 0.0000 0.0000 0.0000 -76449.2360 0.0000 -76449.2360 -76449.2360 0.0000 -4338.7331 -4321.3611 329585.6008 -4338.7331 -4321.3611 LINE MINIMIZER BRACKET: DX 0.000540494 0.00108099 DU -0.696353 4.02213 DUDX -2748.15 436.173 6840.93 PRESSURE: 2309 -4384.92 -89.5317 -58.3233 -89.5317 -4516.13 27.3024 -58.3233 27.3024 -4064.98 GPRESSURE: 2309 -4388.66 -92.054 -60.9621 -93.6552 -4522.32 29.4267 -56.5452 26.9385 -4066.04 ENERGY: 2309 2569.5364 3612.6763 5568.3897 9.7441 -90438.3564 2224.7800 0.0000 0.0000 0.0000 -76453.2299 0.0000 -76453.2299 -76453.2299 0.0000 -4322.0100 -4325.6736 329585.6008 -4322.0100 -4325.6736 LINE MINIMIZER BRACKET: DX 6.83514e-05 0.00108099 DU -0.0282301 4.02213 DUDX 32.9036 436.173 6840.93 PRESSURE: 2310 -4385.73 -89.4437 -58.157 -89.4437 -4517.16 27.1563 -58.157 27.1563 -4065.8 GPRESSURE: 2310 -4388.35 -91.9597 -61.0713 -93.4571 -4522.4 29.2452 -56.6383 27.0072 -4065.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2569.9151 3612.7844 5568.3760 9.7720 -90439.1292 2225.0235 0.0000 0.0000 0.0000 -76453.2581 0.0000 -76453.2581 -76453.2581 0.0000 -4322.8968 -4325.4606 329585.6008 -4322.8968 -4325.4606 LINE MINIMIZER REDUCING GRADIENT FROM 7344.53 TO 7.34453 PRESSURE: 2311 -4398.51 -92.6819 -55.93 -92.6819 -4531.07 24.7038 -55.93 24.7038 -4075.91 GPRESSURE: 2311 -4384.46 -93.8174 -59.9364 -95.6317 -4520.39 26.4611 -54.6758 25.875 -4060.61 ENERGY: 2311 2574.9077 3613.8020 5568.2532 9.8233 -90449.5890 2226.9344 0.0000 0.0000 0.0000 -76455.8684 0.0000 -76455.8684 -76455.8684 0.0000 -4335.1628 -4321.8180 329585.6008 -4335.1628 -4321.8180 PRESSURE: 2312 -4413.13 -95.9669 -53.8006 -95.9669 -4546.79 22.3433 -53.8006 22.3433 -4087.62 GPRESSURE: 2312 -4380.97 -95.7756 -58.8801 -97.9177 -4518.52 23.7221 -52.7968 24.7882 -4055.78 ENERGY: 2312 2580.9385 3615.0757 5568.1508 9.8933 -90460.2393 2229.0205 0.0000 0.0000 0.0000 -76457.1604 0.0000 -76457.1604 -76457.1604 0.0000 -4349.1810 -4318.4248 329585.6008 -4349.1810 -4318.4248 PRESSURE: 2313 -4447.16 -102.594 -49.4536 -102.594 -4583.33 17.6272 -49.4536 17.6272 -4115.45 GPRESSURE: 2313 -4374.42 -99.9009 -56.6555 -102.687 -4514.88 18.1182 -48.9238 22.4596 -4046.35 ENERGY: 2313 2596.1422 3618.3902 5568.0075 10.0885 -90481.7118 2233.7513 0.0000 0.0000 0.0000 -76455.3322 0.0000 -76455.3322 -76455.3322 0.0000 -4381.9795 -4311.8855 329585.6008 -4381.9795 -4311.8855 LINE MINIMIZER BRACKET: DX 0.000469051 0.000938103 DU -1.29206 1.82824 DUDX -4223.67 -1077.3 5320.31 PRESSURE: 2314 -4418.74 -97.1457 -53.0072 -97.1457 -4552.8 21.5093 -53.0072 21.5093 -4092.11 GPRESSURE: 2314 -4379.78 -96.4956 -58.4655 -98.7507 -4517.87 22.7415 -52.0868 24.393 -4054.05 ENERGY: 2314 2583.3371 3615.5909 5568.1193 9.9226 -90464.0392 2229.8070 0.0000 0.0000 0.0000 -76457.2623 0.0000 -76457.2623 -76457.2623 0.0000 -4354.5492 -4317.2319 329585.6008 -4354.5492 -4317.2319 LINE MINIMIZER BRACKET: DX 0.00016698 0.000771123 DU -0.101848 1.93009 DUDX -1077.3 50.5122 5320.31 PRESSURE: 2315 -4418.18 -97.0198 -53.0806 -97.0198 -4552.21 21.5794 -53.0806 21.5794 -4091.66 GPRESSURE: 2315 -4379.9 -96.4156 -58.5013 -98.6591 -4517.96 22.8258 -52.1514 24.4193 -4054.23 ENERGY: 2315 2583.0913 3615.5379 5568.1223 9.9196 -90463.6698 2229.7273 0.0000 0.0000 0.0000 -76457.2713 0.0000 -76457.2713 -76457.2713 0.0000 -4354.0161 -4317.3631 329585.6008 -4354.0161 -4317.3631 LINE MINIMIZER BRACKET: DX 0.000150282 1.6698e-05 DU -0.110906 0.00905825 DUDX -1077.3 -62.5055 50.5122 PRESSURE: 2316 -4418.23 -97.0322 -53.0751 -97.0322 -4552.27 21.5737 -53.0751 21.5737 -4091.71 GPRESSURE: 2316 -4379.89 -96.4233 -58.4997 -98.6682 -4517.95 22.8189 -52.1466 24.418 -4054.21 ENERGY: 2316 2583.1158 3615.5432 5568.1220 9.9199 -90463.7076 2229.7353 0.0000 0.0000 0.0000 -76457.2714 0.0000 -76457.2714 -76457.2714 0.0000 -4354.0704 -4317.3508 329585.6008 -4354.0704 -4317.3508 LINE MINIMIZER BRACKET: DX 1.6698e-06 1.50282e-05 DU -7.56665e-05 0.00913391 DUDX -62.5055 -51.2438 50.5122 PRESSURE: 2317 -4418.28 -97.0435 -53.0675 -97.0435 -4552.33 21.5661 -53.0675 21.5661 -4091.75 GPRESSURE: 2317 -4379.88 -96.4305 -58.4954 -98.6765 -4517.94 22.8098 -52.1398 24.4143 -4054.2 ENERGY: 2317 2583.1379 3615.5480 5568.1218 9.9202 -90463.7415 2229.7424 0.0000 0.0000 0.0000 -76457.2713 0.0000 -76457.2713 -76457.2713 0.0000 -4354.1190 -4317.3396 329585.6008 -4354.1190 -4317.3396 LINE MINIMIZER BRACKET: DX 1.6698e-06 1.50282e-06 DU -7.56665e-05 0.000138533 DUDX -62.5055 -51.2438 -41.0752 PRESSURE: 2318 -4418.23 -97.0322 -53.0751 -97.0322 -4552.27 21.5737 -53.0751 21.5737 -4091.71 GPRESSURE: 2318 -4379.89 -96.4233 -58.4997 -98.6682 -4517.95 22.8189 -52.1466 24.418 -4054.21 ENERGY: 2318 2583.1158 3615.5432 5568.1220 9.9199 -90463.7076 2229.7353 0.0000 0.0000 0.0000 -76457.2714 0.0000 -76457.2714 -76457.2714 0.0000 -4354.0704 -4317.3508 329585.6008 -4354.0704 -4317.3508 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 11779.8 TO 11.7798 PRESSURE: 2319 -4296.89 -76.5452 -84.638 -76.5452 -4418.73 66.9855 -84.638 66.9855 -4012.33 GPRESSURE: 2319 -4461.22 -81.9667 -67.6158 -86.9725 -4584.88 67.7489 -61.6925 49.0749 -4180.53 ENERGY: 2319 2613.7704 3621.1465 5569.3299 10.8824 -90397.8267 2229.8163 0.0000 0.0000 0.0000 -76352.8811 0.0000 -76352.8811 -76352.8811 0.0000 -4242.6501 -4408.8811 329585.6008 -4242.6501 -4408.8811 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 104.39 DUDX -11779.8 -11779.8 62816.3 PRESSURE: 2320 -4396.08 -93.6013 -57.9653 -93.6013 -4527.72 28.4948 -57.9653 28.4948 -4076.03 GPRESSURE: 2320 -4390.94 -94.0409 -59.9483 -96.6957 -4526.09 29.7001 -53.6505 28.1011 -4072.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2572.1899 3612.7664 5568.0935 9.6289 -90453.2888 2229.5297 0.0000 0.0000 0.0000 -76461.0804 0.0000 -76461.0804 -76461.0804 0.0000 -4333.2780 -4329.7355 329585.6008 -4333.2780 -4329.7355 LINE MINIMIZER BRACKET: DX 0.000647379 0.00344862 DU -3.80894 108.199 DUDX -11779.8 -18.3979 62816.3 PRESSURE: 2321 -4384.76 -91.8135 -60.5911 -91.8135 -4515.19 32.2344 -60.5911 32.2344 -4068.22 GPRESSURE: 2321 -4397.12 -92.7964 -60.7247 -95.6735 -4530.82 33.4118 -54.4574 30.1104 -4082.12 ENERGY: 2321 2568.7902 3611.8450 5568.1117 9.5379 -90447.7671 2229.4535 0.0000 0.0000 0.0000 -76460.0288 0.0000 -76460.0288 -76460.0288 0.0000 -4322.7223 -4336.6847 329585.6008 -4322.7223 -4336.6847 LINE MINIMIZER BRACKET: DX 0.000647379 0.000344862 DU -3.80894 1.05157 DUDX -11779.8 -18.3979 6251.76 PRESSURE: 2322 -4394.94 -93.4267 -58.2309 -93.4267 -4526.46 28.8692 -58.2309 28.8692 -4075.26 GPRESSURE: 2322 -4391.55 -93.9211 -60.0293 -96.5977 -4526.55 30.0724 -53.7347 28.3031 -4073.19 ENERGY: 2322 2571.7742 3612.6568 5568.0943 9.6178 -90452.7452 2229.5211 0.0000 0.0000 0.0000 -76461.0811 0.0000 -76461.0811 -76461.0811 0.0000 -4332.2173 -4330.4307 329585.6008 -4332.2173 -4330.4307 LINE MINIMIZER BRACKET: DX 3.44862e-05 0.000310376 DU -0.000743329 1.05232 DUDX -18.3979 608.467 6251.76 PRESSURE: 2323 -4395.49 -93.5097 -58.0984 -93.5097 -4527.07 28.688 -58.0984 28.688 -4075.63 GPRESSURE: 2323 -4391.25 -93.9775 -59.9862 -96.6439 -4526.33 29.8923 -53.6899 28.2053 -4072.71 ENERGY: 2323 2571.9729 3612.7092 5568.0939 9.6231 -90453.0094 2229.5252 0.0000 0.0000 0.0000 -76461.0852 0.0000 -76461.0852 -76461.0852 0.0000 -4332.7311 -4330.0967 329585.6008 -4332.7311 -4330.0967 LINE MINIMIZER BRACKET: DX 1.7833e-05 1.66532e-05 DU -0.00480779 0.00406446 DUDX -18.3979 305.762 608.467 PRESSURE: 2324 -4395.65 -93.5324 -58.0627 -93.5324 -4527.24 28.6364 -58.0627 28.6364 -4075.74 GPRESSURE: 2324 -4391.17 -93.9928 -59.9759 -96.6559 -4526.26 29.8411 -53.6792 28.1774 -4072.57 ENERGY: 2324 2572.0301 3612.7243 5568.0938 9.6246 -90453.0838 2229.5264 0.0000 0.0000 0.0000 -76461.0846 0.0000 -76461.0846 -76461.0846 0.0000 -4332.8765 -4330.0008 329585.6008 -4332.8765 -4330.0008 LINE MINIMIZER BRACKET: DX 4.73846e-06 1.66532e-05 DU -0.00058334 0.00406446 DUDX 219.628 305.762 608.467 PRESSURE: 2325 -4395.49 -93.5097 -58.0984 -93.5097 -4527.07 28.688 -58.0984 28.688 -4075.63 GPRESSURE: 2325 -4391.25 -93.9775 -59.9862 -96.6439 -4526.33 29.8923 -53.6899 28.2053 -4072.71 ENERGY: 2325 2571.9729 3612.7092 5568.0939 9.6231 -90453.0094 2229.5252 0.0000 0.0000 0.0000 -76461.0852 0.0000 -76461.0852 -76461.0852 0.0000 -4332.7311 -4330.0967 329585.6008 -4332.7311 -4330.0967 LINE MINIMIZER REDUCING GRADIENT FROM 7107.16 TO 7.10716 PRESSURE: 2326 -4373.58 -92.8869 -59.6987 -92.8869 -4501.41 27.4204 -59.6987 27.4204 -4044.89 GPRESSURE: 2326 -4387.4 -93.2081 -59.6655 -97.4629 -4517.76 29.3373 -53.4163 26.3217 -4060.14 ENERGY: 2326 2567.7896 3611.2172 5568.1464 9.4358 -90449.3186 2228.6158 0.0000 0.0000 0.0000 -76464.1138 0.0000 -76464.1138 -76464.1138 0.0000 -4306.6270 -4321.7641 329585.6008 -4306.6270 -4321.7641 PRESSURE: 2327 -4352.19 -92.3514 -61.2602 -92.3514 -4476.33 26.1527 -61.2602 26.1527 -4014.61 GPRESSURE: 2327 -4383.76 -92.5117 -59.2975 -98.3446 -4509.49 28.7817 -53.0984 24.4385 -4047.77 ENERGY: 2327 2565.2874 3610.3283 5568.2613 9.3880 -90445.6554 2227.7811 0.0000 0.0000 0.0000 -76464.6093 0.0000 -76464.6093 -76464.6093 0.0000 -4281.0434 -4313.6730 329585.6008 -4281.0434 -4313.6730 PRESSURE: 2328 -4310.82 -91.578 -64.2458 -91.578 -4427.73 23.5938 -64.2458 23.5938 -3955.55 GPRESSURE: 2328 -4377.01 -91.3706 -58.3924 -100.321 -4493.65 27.642 -52.3087 20.6514 -4023.78 ENERGY: 2328 2565.3193 3610.3563 5568.6817 9.7061 -90438.3504 2226.3326 0.0000 0.0000 0.0000 -76457.9544 0.0000 -76457.9544 -76457.9544 0.0000 -4231.3687 -4298.1482 329585.6008 -4231.3687 -4298.1482 LINE MINIMIZER BRACKET: DX 0.000609127 0.00121825 DU -0.495522 6.65494 DUDX -2909.78 1281.78 9646.44 PRESSURE: 2329 -4358.66 -92.5147 -60.7592 -92.5147 -4483.95 26.5225 -60.7592 26.5225 -4023.83 GPRESSURE: 2329 -4384.83 -92.725 -59.3876 -98.078 -4512 28.9334 -53.1732 24.9961 -4051.54 ENERGY: 2329 2565.8744 3610.5362 5568.2195 9.3879 -90446.7736 2228.0285 0.0000 0.0000 0.0000 -76464.7271 0.0000 -76464.7271 -76464.7271 0.0000 -4288.8142 -4316.1230 329585.6008 -4288.8142 -4316.1230 LINE MINIMIZER BRACKET: DX 0.000422811 0.000186316 DU -0.61331 0.117788 DUDX -2909.78 0.297916 1281.78 LINE MINIMIZER REDUCING GRADIENT FROM 7368 TO 7.368 PRESSURE: 2330 -4368.23 -93.6047 -57.6634 -93.6047 -4493.97 27.3285 -57.6634 27.3285 -4035.44 GPRESSURE: 2330 -4387.29 -93.0255 -57.6085 -98.8724 -4513.97 30.193 -52.202 26.3625 -4052.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2568.4850 3611.8746 5568.2678 9.3871 -90453.0040 2227.3344 0.0000 0.0000 0.0000 -76467.6552 0.0000 -76467.6552 -76467.6552 0.0000 -4299.2124 -4317.8557 329585.6008 -4299.2124 -4317.8557 PRESSURE: 2331 -4378.03 -94.7272 -54.5331 -94.7272 -4504.3 28.132 -54.5331 28.132 -4047.39 GPRESSURE: 2331 -4389.73 -93.3644 -55.7613 -99.6982 -4516 31.4472 -51.1644 27.7172 -4053.15 ENERGY: 2331 2571.8551 3613.5376 5568.3312 9.4072 -90459.2439 2226.7194 0.0000 0.0000 0.0000 -76469.3934 0.0000 -76469.3934 -76469.3934 0.0000 -4309.9071 -4319.6248 329585.6008 -4309.9071 -4319.6248 PRESSURE: 2332 -4398.36 -97.0393 -48.3456 -97.0393 -4525.94 29.7676 -48.3456 29.7676 -4072.09 GPRESSURE: 2332 -4394.56 -94.132 -52.0569 -101.42 -4520.28 33.9718 -49.0804 30.4329 -4054.82 ENERGY: 2332 2580.8739 3617.8380 5568.5038 9.5106 -90471.7024 2225.7225 0.0000 0.0000 0.0000 -76469.2536 0.0000 -76469.2536 -76469.2536 0.0000 -4332.1314 -4323.2220 329585.6008 -4332.1314 -4323.2220 LINE MINIMIZER BRACKET: DX 0.000477313 0.000954626 DU -1.7382 0.139776 DUDX -4861.87 -2357.58 2646.3 PRESSURE: 2333 -4387.48 -95.7834 -51.6006 -95.7834 -4514.32 28.8923 -51.6006 28.8923 -4058.87 GPRESSURE: 2333 -4392.01 -93.6899 -54.0114 -100.477 -4517.97 32.6277 -50.1782 28.9911 -4053.92 ENERGY: 2333 2575.7223 3615.4001 5568.4049 9.4454 -90465.1084 2226.2117 0.0000 0.0000 0.0000 -76469.9239 0.0000 -76469.9239 -76469.9239 0.0000 -4320.2256 -4321.3025 329585.6008 -4320.2256 -4321.3025 LINE MINIMIZER BRACKET: DX 0.000449403 0.000505223 DU -0.530508 0.670284 DUDX -2357.58 -1.23651 2646.3 LINE MINIMIZER REDUCING GRADIENT FROM 9260.81 TO 9.26081 PRESSURE: 2334 -4394.52 -93.8542 -52.5685 -93.8542 -4519.16 29.1003 -52.5685 29.1003 -4066.25 GPRESSURE: 2334 -4393.39 -91.425 -55.7338 -97.3772 -4516.74 32.5035 -52.5048 28.6989 -4055.86 ENERGY: 2334 2577.2034 3616.1561 5568.2829 9.4213 -90469.9782 2225.9197 0.0000 0.0000 0.0000 -76472.9947 0.0000 -76472.9947 -76472.9947 0.0000 -4326.6445 -4321.9953 329585.6008 -4326.6445 -4321.9953 PRESSURE: 2335 -4401.86 -91.9532 -53.5646 -91.9532 -4524.26 29.2445 -53.5646 29.2445 -4073.96 GPRESSURE: 2335 -4394.75 -89.1999 -57.4605 -94.3135 -4515.44 32.3291 -54.84 28.3579 -4057.81 ENERGY: 2335 2579.4730 3617.1756 5568.1794 9.4202 -90474.8176 2225.7219 0.0000 0.0000 0.0000 -76474.8474 0.0000 -76474.8474 -76474.8474 0.0000 -4333.3606 -4322.6675 329585.6008 -4333.3606 -4322.6675 PRESSURE: 2336 -4417.54 -88.1258 -55.3778 -88.1258 -4535.61 29.5096 -55.3778 29.5096 -4090.37 GPRESSURE: 2336 -4397.49 -84.7603 -60.6573 -88.1801 -4513.03 32.0026 -59.272 27.6913 -4061.81 ENERGY: 2336 2586.3799 3620.0054 5568.0264 9.4881 -90484.5329 2225.6030 0.0000 0.0000 0.0000 -76475.0301 0.0000 -76475.0301 -76475.0301 0.0000 -4347.8391 -4324.1101 329585.6008 -4347.8391 -4324.1101 PRESSURE: 2337 -4453.21 -80.6845 -58.9338 -80.6845 -4562.31 29.6782 -58.9338 29.6782 -4127.31 GPRESSURE: 2337 -4403.44 -76.2317 -66.7283 -76.2026 -4508.35 31.1403 -67.8315 26.1424 -4070.29 ENERGY: 2337 2609.6817 3628.8309 5567.9271 9.9093 -90504.0467 2226.4372 0.0000 0.0000 0.0000 -76461.2605 0.0000 -76461.2605 -76461.2605 0.0000 -4380.9420 -4327.3597 329585.6008 -4380.9420 -4327.3597 LINE MINIMIZER BRACKET: DX 0.00078773 0.00157546 DU -0.182685 13.7696 DUDX -3248.38 2754.84 14747.7 PRESSURE: 2338 -4410.12 -89.8987 -54.5527 -89.8987 -4530.2 29.4098 -54.5527 29.4098 -4082.66 GPRESSURE: 2338 -4396.2 -86.8099 -59.2046 -91.0124 -4514.12 32.1677 -57.2476 28.0153 -4059.98 ENERGY: 2338 2582.8022 3618.5693 5568.0882 9.4451 -90480.0511 2225.6125 0.0000 0.0000 0.0000 -76475.5338 0.0000 -76475.5338 -76475.5338 0.0000 -4340.9936 -4323.4337 329585.6008 -4340.9936 -4323.4337 LINE MINIMIZER BRACKET: DX 0.000424447 0.000363282 DU -0.686382 0.503697 DUDX -3248.38 -12.8356 2754.84 PRESSURE: 2339 -4410.86 -89.7146 -54.641 -89.7146 -4530.71 29.4215 -54.641 29.4215 -4083.4 GPRESSURE: 2339 -4396.33 -86.5977 -59.3563 -90.7226 -4513.99 32.1525 -57.4553 27.9851 -4060.14 ENERGY: 2339 2583.1297 3618.7028 5568.0813 9.4485 -90480.4906 2225.6081 0.0000 0.0000 0.0000 -76475.5202 0.0000 -76475.5202 -76475.5202 0.0000 -4341.6552 -4323.4903 329585.6008 -4341.6552 -4323.4903 LINE MINIMIZER BRACKET: DX 0.000424447 3.63282e-05 DU -0.686382 0.0136018 DUDX -3248.38 -12.8356 263.993 PRESSURE: 2340 -4410.2 -89.8848 -54.5584 -89.8848 -4530.25 29.4115 -54.5584 29.4115 -4082.73 GPRESSURE: 2340 -4396.22 -86.7929 -59.2166 -90.9881 -4514.11 32.1668 -57.2652 28.0128 -4059.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2582.8346 3618.5825 5568.0875 9.4455 -90480.0955 2225.6120 0.0000 0.0000 0.0000 -76475.5333 0.0000 -76475.5333 -76475.5333 0.0000 -4341.0601 -4323.4400 329585.6008 -4341.0601 -4323.4400 LINE MINIMIZER BRACKET: DX 0.000424447 3.63282e-06 DU -0.686382 0.000486525 DUDX -3248.38 -12.8356 14.8451 PRESSURE: 2341 -4410.13 -89.8969 -54.5536 -89.8969 -4530.2 29.4099 -54.5536 29.4099 -4082.66 GPRESSURE: 2341 -4396.2 -86.8079 -59.2061 -91.0096 -4514.12 32.1675 -57.2496 28.015 -4059.98 ENERGY: 2341 2582.8054 3618.5706 5568.0881 9.4452 -90480.0556 2225.6125 0.0000 0.0000 0.0000 -76475.5338 0.0000 -76475.5338 -76475.5338 0.0000 -4341.0003 -4323.4344 329585.6008 -4341.0003 -4323.4344 LINE MINIMIZER BRACKET: DX 3.63282e-07 3.26954e-06 DU -4.13281e-05 0.000527853 DUDX -12.8356 -10.0672 14.8451 PRESSURE: 2342 -4410.14 -89.8969 -54.5533 -89.8969 -4530.21 29.4088 -54.5533 29.4088 -4082.67 GPRESSURE: 2342 -4396.2 -86.8074 -59.2064 -91.0086 -4514.12 32.1662 -57.2504 28.0136 -4059.98 ENERGY: 2342 2582.8083 3618.5718 5568.0880 9.4452 -90480.0584 2225.6124 0.0000 0.0000 0.0000 -76475.5326 0.0000 -76475.5326 -76475.5326 0.0000 -4341.0050 -4323.4337 329585.6008 -4341.0050 -4323.4337 LINE MINIMIZER BRACKET: DX 3.63282e-07 3.26954e-07 DU -4.13281e-05 0.00119215 DUDX -12.8356 -10.0672 -7.57947 PRESSURE: 2343 -4410.13 -89.8969 -54.5536 -89.8969 -4530.2 29.4099 -54.5536 29.4099 -4082.66 GPRESSURE: 2343 -4396.2 -86.8079 -59.2061 -91.0096 -4514.12 32.1675 -57.2496 28.015 -4059.98 ENERGY: 2343 2582.8054 3618.5706 5568.0881 9.4452 -90480.0556 2225.6125 0.0000 0.0000 0.0000 -76475.5338 0.0000 -76475.5338 -76475.5338 0.0000 -4341.0003 -4323.4344 329585.6008 -4341.0003 -4323.4344 LINE MINIMIZER REDUCING GRADIENT FROM 10819.1 TO 10.8191 PRESSURE: 2344 -4405.96 -90.1502 -61.3873 -90.1502 -4518.85 26.8956 -61.3873 26.8956 -4052.84 GPRESSURE: 2344 -4406.24 -87.4474 -62.2541 -91.0609 -4518.49 29.0426 -62.0403 24.8394 -4052.25 ENERGY: 2344 2576.7782 3616.6416 5567.8618 9.6052 -90476.0455 2224.5555 0.0000 0.0000 0.0000 -76480.6031 0.0000 -76480.6031 -76480.6031 0.0000 -4325.8828 -4325.6592 329585.6008 -4325.8828 -4325.6592 PRESSURE: 2345 -4403.42 -90.4672 -68.393 -90.4672 -4509.18 24.4337 -68.393 24.4337 -4024.74 GPRESSURE: 2345 -4416.35 -88.181 -65.3547 -91.1873 -4522.96 25.9894 -66.889 21.713 -4044.77 ENERGY: 2345 2574.1058 3615.7962 5567.7340 9.9625 -90472.1262 2223.9483 0.0000 0.0000 0.0000 -76480.5795 0.0000 -76480.5795 -76480.5795 0.0000 -4312.4460 -4328.0259 329585.6008 -4312.4460 -4328.0259 LINE MINIMIZER BRACKET: DX 0.000711177 0.000711177 DU -5.06929 0.0236378 DUDX -10819.1 -3544.75 3684.48 PRESSURE: 2346 -4404.47 -90.3058 -64.845 -90.3058 -4513.86 25.6458 -64.845 25.6458 -4038.77 GPRESSURE: 2346 -4411.21 -87.8043 -63.7919 -91.1231 -4520.71 27.4982 -64.4406 23.2599 -4048.58 ENERGY: 2346 2575.0356 3616.0874 5567.7864 9.7580 -90474.1105 2224.1994 0.0000 0.0000 0.0000 -76481.2437 0.0000 -76481.2437 -76481.2437 0.0000 -4319.0368 -4326.8328 329585.6008 -4319.0368 -4326.8328 LINE MINIMIZER BRACKET: DX 0.000352285 0.000358892 DU -0.640615 0.664252 DUDX -3544.75 41.5128 3684.48 PRESSURE: 2347 -4404.6 -90.2878 -64.4995 -90.2878 -4514.33 25.7652 -64.4995 25.7652 -4040.16 GPRESSURE: 2347 -4410.71 -87.7649 -63.6393 -91.1148 -4520.48 27.6471 -64.2009 23.4114 -4048.94 ENERGY: 2347 2575.1728 3616.1308 5567.7929 9.7405 -90474.2978 2224.2301 0.0000 0.0000 0.0000 -76481.2307 0.0000 -76481.2307 -76481.2307 0.0000 -4319.6968 -4326.7080 329585.6008 -4319.6968 -4326.7080 LINE MINIMIZER BRACKET: DX 3.52285e-05 0.000358892 DU -0.0130834 0.664252 DUDX -316.656 41.5128 3684.48 PRESSURE: 2348 -4404.49 -90.3057 -64.8104 -90.3057 -4513.91 25.6548 -64.8104 25.6548 -4038.91 GPRESSURE: 2348 -4411.16 -87.8025 -63.7768 -91.1241 -4520.68 27.5099 -64.4164 23.2722 -4048.61 ENERGY: 2348 2575.0489 3616.0916 5567.7870 9.7562 -90474.1276 2224.2024 0.0000 0.0000 0.0000 -76481.2413 0.0000 -76481.2413 -76481.2413 0.0000 -4319.1008 -4326.8183 329585.6008 -4319.1008 -4326.8183 LINE MINIMIZER BRACKET: DX 3.52285e-06 0.000358892 DU -0.002408 0.664252 DUDX 5.70264 41.5128 3684.48 PRESSURE: 2349 -4404.47 -90.3058 -64.845 -90.3058 -4513.86 25.6458 -64.845 25.6458 -4038.77 GPRESSURE: 2349 -4411.21 -87.8043 -63.7919 -91.1231 -4520.71 27.4982 -64.4406 23.2599 -4048.58 ENERGY: 2349 2575.0356 3616.0874 5567.7864 9.7580 -90474.1105 2224.1994 0.0000 0.0000 0.0000 -76481.2437 0.0000 -76481.2437 -76481.2437 0.0000 -4319.0368 -4326.8328 329585.6008 -4319.0368 -4326.8328 LINE MINIMIZER REDUCING GRADIENT FROM 9875 TO 9.875 PRESSURE: 2350 -4395.32 -88.9886 -63.7712 -88.9886 -4507.75 25.7158 -63.7712 25.7158 -4038.64 GPRESSURE: 2350 -4406.81 -87.1139 -62.1127 -90.5939 -4519.86 27.2706 -63.8953 23.6441 -4050.95 TIMING: 2350 CPU: 915.417, 0.383574/step Wall: 915.417, 0.383574/step, 0.175805 hours remaining, 2553.117188 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 2571.2906 3614.9884 5567.7822 9.8574 -90472.1121 2223.9793 0.0000 0.0000 0.0000 -76484.2142 0.0000 -76484.2142 -76484.2142 0.0000 -4313.9037 -4325.8720 329585.6008 -4313.9037 -4325.8720 PRESSURE: 2351 -4386.47 -87.7162 -62.732 -87.7162 -4502.03 25.7604 -62.732 25.7604 -4038.98 GPRESSURE: 2351 -4402.36 -86.4786 -60.4503 -90.1156 -4519.06 27.0264 -63.3655 24.0178 -4053.43 ENERGY: 2351 2568.2994 3614.1118 5567.7883 9.9735 -90470.1554 2223.8501 0.0000 0.0000 0.0000 -76486.1322 0.0000 -76486.1322 -76486.1322 0.0000 -4309.1600 -4324.9508 329585.6008 -4309.1600 -4324.9508 PRESSURE: 2352 -4369.73 -85.1484 -60.6853 -85.1484 -4491.47 25.8685 -60.6853 25.8685 -4040.67 GPRESSURE: 2352 -4393.37 -85.2043 -57.1111 -89.154 -4517.31 26.5897 -62.2889 24.8199 -4058.36 ENERGY: 2352 2564.5795 3613.0260 5567.8311 10.2568 -90466.1764 2223.8600 0.0000 0.0000 0.0000 -76486.6231 0.0000 -76486.6231 -76486.6231 0.0000 -4300.6219 -4323.0138 329585.6008 -4300.6219 -4323.0138 PRESSURE: 2353 -4340.24 -80.1994 -56.8271 -80.1994 -4474.59 26.0218 -56.8271 26.0218 -4048.61 GPRESSURE: 2353 -4375.21 -82.9336 -50.4993 -87.4584 -4513.92 25.7877 -60.1883 26.5091 -4068.55 ENERGY: 2353 2566.2005 3613.5235 5568.0403 11.0295 -90458.3338 2224.9258 0.0000 0.0000 0.0000 -76474.6141 0.0000 -76474.6141 -76474.6141 0.0000 -4287.8123 -4319.2274 329585.6008 -4287.8123 -4319.2274 LINE MINIMIZER BRACKET: DX 0.000711191 0.00142238 DU -0.490866 12.009 DUDX -3761.04 2345.69 14552 PRESSURE: 2354 -4376.08 -86.1526 -61.4367 -86.1526 -4495.42 25.8182 -61.4367 25.8182 -4039.81 GPRESSURE: 2354 -4396.89 -85.7033 -58.3697 -89.5375 -4518.03 26.7455 -62.6735 24.4957 -4056.41 ENERGY: 2354 2565.6589 3613.3400 5567.8097 10.1393 -90467.7224 2223.8141 0.0000 0.0000 0.0000 -76486.9604 0.0000 -76486.9604 -76486.9604 0.0000 -4303.7683 -4323.7757 329585.6008 -4303.7683 -4323.7757 LINE MINIMIZER BRACKET: DX 0.00043644 0.000274752 DU -0.828142 0.337275 DUDX -3761.04 -13.0041 2345.69 PRESSURE: 2355 -4375.44 -86.0531 -61.3473 -86.0531 -4495.01 25.8168 -61.3473 25.8168 -4039.87 GPRESSURE: 2355 -4396.54 -85.6547 -58.23 -89.4999 -4517.95 26.7237 -62.6211 24.5203 -4056.59 ENERGY: 2355 2565.5307 3613.3026 5567.8115 10.1506 -90467.5634 2223.8163 0.0000 0.0000 0.0000 -76486.9516 0.0000 -76486.9516 -76486.9516 0.0000 -4303.4392 -4323.6948 329585.6008 -4303.4392 -4323.6948 LINE MINIMIZER BRACKET: DX 0.00043644 2.74752e-05 DU -0.828142 0.00875551 DUDX -3761.04 -13.0041 222.89 PRESSURE: 2356 -4376.01 -86.1423 -61.428 -86.1423 -4495.38 25.8172 -61.428 25.8172 -4039.82 GPRESSURE: 2356 -4396.86 -85.698 -58.3559 -89.5333 -4518.02 26.7426 -62.6685 24.4972 -4056.43 ENERGY: 2356 2565.6459 3613.3362 5567.8098 10.1404 -90467.7076 2223.8143 0.0000 0.0000 0.0000 -76486.9609 0.0000 -76486.9609 -76486.9609 0.0000 -4303.7365 -4323.7688 329585.6008 -4303.7365 -4323.7688 LINE MINIMIZER BRACKET: DX 2.74752e-06 2.47277e-05 DU -0.000539702 0.00929521 DUDX -13.0041 10.5838 222.89 PRESSURE: 2357 -4376.02 -86.1433 -61.4288 -86.1433 -4495.38 25.8172 -61.4288 25.8172 -4039.82 GPRESSURE: 2357 -4396.86 -85.6985 -58.3573 -89.5337 -4518.02 26.7428 -62.6688 24.497 -4056.43 ENERGY: 2357 2565.6472 3613.3366 5567.8098 10.1403 -90467.7090 2223.8143 0.0000 0.0000 0.0000 -76486.9608 0.0000 -76486.9608 -76486.9608 0.0000 -4303.7397 -4323.7696 329585.6008 -4303.7397 -4323.7696 LINE MINIMIZER BRACKET: DX 2.74752e-07 2.47277e-05 DU -7.92189e-05 0.00929521 DUDX 8.22485 10.5838 222.89 PRESSURE: 2358 -4376.01 -86.1423 -61.428 -86.1423 -4495.38 25.8172 -61.428 25.8172 -4039.82 GPRESSURE: 2358 -4396.86 -85.698 -58.3559 -89.5333 -4518.02 26.7426 -62.6685 24.4972 -4056.43 ENERGY: 2358 2565.6459 3613.3362 5567.8098 10.1404 -90467.7076 2223.8143 0.0000 0.0000 0.0000 -76486.9609 0.0000 -76486.9609 -76486.9609 0.0000 -4303.7365 -4323.7688 329585.6008 -4303.7365 -4323.7688 LINE MINIMIZER REDUCING GRADIENT FROM 8995.42 TO 8.99542 PRESSURE: 2359 -4404.55 -82.9093 -61.0272 -82.9093 -4519.83 27.5675 -61.0272 27.5675 -4054.55 GPRESSURE: 2359 -4406.4 -80.8332 -61.2538 -83.5598 -4523.7 28.4724 -64.7846 26.7474 -4056.53 ENERGY: 2359 2571.5207 3613.0588 5567.8093 9.9177 -90478.3195 2224.4376 0.0000 0.0000 0.0000 -76491.5753 0.0000 -76491.5753 -76491.5753 0.0000 -4326.3081 -4328.8781 329585.6008 -4326.3081 -4328.8781 PRESSURE: 2360 -4434.35 -79.7463 -60.6265 -79.7463 -4545.28 29.3056 -60.6265 29.3056 -4070.22 GPRESSURE: 2360 -4416.06 -76.0767 -64.1022 -77.6859 -4529.28 30.1817 -66.8534 28.9598 -4056.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2579.6057 3613.5494 5567.8523 9.7737 -90488.8748 2225.3189 0.0000 0.0000 0.0000 -76492.7749 0.0000 -76492.7749 -76492.7749 0.0000 -4349.9535 -4333.9680 329585.6008 -4349.9535 -4333.9680 PRESSURE: 2361 -4497.91 -73.613 -59.8352 -73.613 -4599.52 32.6264 -59.8352 32.6264 -4104.97 GPRESSURE: 2361 -4435.84 -66.8577 -69.679 -66.1899 -4540.42 33.4034 -70.8552 33.1715 -4056.99 ENERGY: 2361 2602.4183 3616.8344 5568.0699 9.7177 -90510.0920 2227.8403 0.0000 0.0000 0.0000 -76485.2114 0.0000 -76485.2114 -76485.2114 0.0000 -4400.8033 -4344.4193 329585.6008 -4400.8033 -4344.4193 LINE MINIMIZER BRACKET: DX 0.000695107 0.00139021 DU -1.19965 7.56349 DUDX -4173.98 643.886 10276.5 PRESSURE: 2362 -4430.22 -80.1707 -60.6645 -80.1707 -4541.73 29.103 -60.6645 29.103 -4068.03 GPRESSURE: 2362 -4414.73 -76.7151 -63.7009 -78.476 -4528.49 29.9826 -66.56 28.694 -4056.56 ENERGY: 2362 2578.3774 3613.4377 5567.8439 9.7886 -90487.4276 2225.1842 0.0000 0.0000 0.0000 -76492.7958 0.0000 -76492.7958 -76492.7958 0.0000 -4346.6586 -4333.2586 329585.6008 -4346.6586 -4333.2586 LINE MINIMIZER BRACKET: DX 0.000600672 9.44346e-05 DU -1.22051 0.0208579 DUDX -4173.98 -10.527 643.886 PRESSURE: 2363 -4430.63 -80.1362 -60.6581 -80.1362 -4542.08 29.1251 -60.6581 29.1251 -4068.25 GPRESSURE: 2363 -4414.86 -76.6589 -63.7389 -78.4051 -4528.57 30.0041 -66.5869 28.7227 -4056.56 ENERGY: 2363 2578.4984 3613.4482 5567.8447 9.7871 -90487.5709 2225.1974 0.0000 0.0000 0.0000 -76492.7951 0.0000 -76492.7951 -76492.7951 0.0000 -4346.9855 -4333.3276 329585.6008 -4346.9855 -4333.3276 LINE MINIMIZER BRACKET: DX 0.000600672 9.44346e-06 DU -1.22051 0.00069791 DUDX -4173.98 -10.527 54.9084 PRESSURE: 2364 -4430.26 -80.1664 -60.6639 -80.1664 -4541.77 29.1053 -60.6639 29.1053 -4068.05 GPRESSURE: 2364 -4414.74 -76.7087 -63.7047 -78.468 -4528.5 29.9848 -66.5628 28.6969 -4056.56 ENERGY: 2364 2578.3895 3613.4388 5567.8440 9.7885 -90487.4420 2225.1855 0.0000 0.0000 0.0000 -76492.7957 0.0000 -76492.7957 -76492.7957 0.0000 -4346.6913 -4333.2656 329585.6008 -4346.6913 -4333.2656 LINE MINIMIZER BRACKET: DX 0.000600672 9.44346e-07 DU -1.22051 1.27695e-05 DUDX -4173.98 -10.527 -3.98274 PRESSURE: 2365 -4430.22 -80.1707 -60.6645 -80.1707 -4541.73 29.103 -60.6645 29.103 -4068.03 GPRESSURE: 2365 -4414.73 -76.7151 -63.7009 -78.476 -4528.49 29.9826 -66.56 28.694 -4056.56 ENERGY: 2365 2578.3774 3613.4377 5567.8439 9.7886 -90487.4276 2225.1842 0.0000 0.0000 0.0000 -76492.7958 0.0000 -76492.7958 -76492.7958 0.0000 -4346.6586 -4333.2586 329585.6008 -4346.6586 -4333.2586 LINE MINIMIZER REDUCING GRADIENT FROM 9677.22 TO 9.67722 PRESSURE: 2366 -4438.69 -86.1633 -61.8985 -86.1633 -4557.59 30.4109 -61.8985 30.4109 -4083.19 GPRESSURE: 2366 -4412.28 -83.671 -63.7362 -83.7316 -4533.86 30.2159 -66.3988 28.5196 -4065.93 ENERGY: 2366 2581.4360 3612.7261 5567.8785 9.5461 -90494.8089 2226.1073 0.0000 0.0000 0.0000 -76497.1149 0.0000 -76497.1149 -76497.1149 0.0000 -4359.8214 -4337.3547 329585.6008 -4359.8214 -4337.3547 PRESSURE: 2367 -4448.45 -92.2804 -63.1615 -92.2804 -4574.6 31.6999 -63.1615 31.6999 -4099.54 GPRESSURE: 2367 -4410.04 -90.7698 -63.7971 -89.1053 -4539.31 30.4258 -66.2598 28.3213 -4075.47 ENERGY: 2367 2587.0033 3612.7537 5567.9597 9.3985 -90502.2098 2227.2752 0.0000 0.0000 0.0000 -76497.8194 0.0000 -76497.8194 -76497.8194 0.0000 -4374.1971 -4341.6044 329585.6008 -4374.1971 -4341.6044 PRESSURE: 2368 -4471.82 -104.502 -65.7289 -104.502 -4612.01 34.2855 -65.7289 34.2855 -4135.34 GPRESSURE: 2368 -4406.18 -104.994 -63.9336 -99.8457 -4550.39 30.8468 -65.9962 27.9084 -4094.56 ENERGY: 2368 2605.6748 3615.0320 5568.2610 9.3856 -90516.8922 2230.3328 0.0000 0.0000 0.0000 -76488.2061 0.0000 -76488.2061 -76488.2061 0.0000 -4406.3896 -4350.3765 329585.6008 -4406.3896 -4350.3765 LINE MINIMIZER BRACKET: DX 0.000631522 0.00126304 DU -0.70448 9.61333 DUDX -3928.96 1817.72 13313.5 PRESSURE: 2369 -4445.31 -90.3715 -62.749 -90.3715 -4569.2 31.3112 -62.749 31.3112 -4094.4 GPRESSURE: 2369 -4410.73 -88.5565 -63.7578 -87.4267 -4537.6 30.3712 -66.2828 28.3929 -4072.55 ENERGY: 2369 2585.0099 3612.6660 5567.9296 9.4341 -90499.9356 2226.8873 0.0000 0.0000 0.0000 -76498.0086 0.0000 -76498.0086 -76498.0086 0.0000 -4369.6376 -4340.2946 329585.6008 -4369.6376 -4340.2946 LINE MINIMIZER BRACKET: DX 0.000435846 0.000195676 DU -0.89364 0.18916 DUDX -3928.96 37.2277 1817.72 PRESSURE: 2370 -4444.6 -89.9511 -62.6704 -89.9511 -4567.99 31.2283 -62.6704 31.2283 -4093.25 GPRESSURE: 2370 -4410.86 -88.0695 -63.7627 -87.0576 -4537.2 30.363 -66.3014 28.413 -4071.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2584.5987 3612.6562 5567.9235 9.4433 -90499.4059 2226.8041 0.0000 0.0000 0.0000 -76497.9801 0.0000 -76497.9801 -76497.9801 0.0000 -4368.6105 -4339.9772 329585.6008 -4368.6105 -4339.9772 LINE MINIMIZER BRACKET: DX 4.35846e-05 0.000195676 DU -0.0284481 0.18916 DUDX -359.418 37.2277 1817.72 PRESSURE: 2371 -4445.23 -90.3332 -62.7436 -90.3332 -4569.08 31.3048 -62.7436 31.3048 -4094.29 GPRESSURE: 2371 -4410.74 -88.5114 -63.7606 -87.3935 -4537.56 30.3729 -66.2871 28.397 -4072.49 ENERGY: 2371 2584.9683 3612.6649 5567.9290 9.4350 -90499.8831 2226.8790 0.0000 0.0000 0.0000 -76498.0070 0.0000 -76498.0070 -76498.0070 0.0000 -4369.5353 -4340.2635 329585.6008 -4369.5353 -4340.2635 LINE MINIMIZER BRACKET: DX 4.35846e-06 0.000195676 DU -0.00152859 0.18916 DUDX -2.42016 37.2277 1817.72 LINE MINIMIZER REDUCING GRADIENT FROM 8518.31 TO 8.51831 PRESSURE: 2372 -4426.5 -83.4173 -64.3029 -83.4173 -4544.23 29.9989 -64.3029 29.9989 -4082.28 GPRESSURE: 2372 -4408.95 -86.0014 -61.7249 -83.2591 -4528.97 29.0847 -64.8304 27.7157 -4071.32 ENERGY: 2372 2578.3491 3611.1501 5567.8279 9.3807 -90495.6314 2227.0565 0.0000 0.0000 0.0000 -76501.8671 0.0000 -76501.8671 -76501.8671 0.0000 -4351.0046 -4336.4112 329585.6008 -4351.0046 -4336.4112 PRESSURE: 2373 -4408.95 -76.5468 -65.7174 -76.5468 -4520.4 28.7351 -65.7174 28.7351 -4071.22 GPRESSURE: 2373 -4407.34 -83.5713 -59.5375 -79.2044 -4520.44 27.8175 -63.218 27.0445 -4070.2 ENERGY: 2373 2573.8534 3610.4141 5567.7638 9.3748 -90491.3685 2227.4293 0.0000 0.0000 0.0000 -76502.5331 0.0000 -76502.5331 -76502.5331 0.0000 -4333.5242 -4332.6596 329585.6008 -4333.5242 -4332.6596 PRESSURE: 2374 -4377.54 -63.1369 -68.659 -63.1369 -4475.84 26.2309 -68.659 26.2309 -4052.24 GPRESSURE: 2374 -4404.83 -79.122 -55.2663 -71.5096 -4503.62 25.2484 -60.0894 25.6375 -4068.43 ENERGY: 2374 2571.2313 3611.2745 5567.7480 9.5105 -90482.9387 2228.7534 0.0000 0.0000 0.0000 -76494.4209 0.0000 -76494.4209 -76494.4209 0.0000 -4301.8727 -4325.6259 329585.6008 -4301.8727 -4325.6259 LINE MINIMIZER BRACKET: DX 0.000643249 0.0012865 DU -0.666047 8.11222 DUDX -3564.97 1384.08 11273.5 PRESSURE: 2375 -4413.86 -78.4954 -65.3217 -78.4954 -4527.11 29.097 -65.3217 29.097 -4074.26 GPRESSURE: 2375 -4407.8 -84.2457 -60.1708 -80.3433 -4522.87 28.1832 -63.6881 27.2398 -4070.49 ENERGY: 2375 2574.9225 3610.5452 5567.7783 9.3715 -90492.5844 2227.3028 0.0000 0.0000 0.0000 -76502.6641 0.0000 -76502.6641 -76502.6641 0.0000 -4338.4113 -4333.7167 329585.6008 -4338.4113 -4333.7167 LINE MINIMIZER BRACKET: DX 0.000459265 0.000183985 DU -0.796997 0.13095 DUDX -3564.97 -31.075 1384.08 PRESSURE: 2376 -4413.37 -78.3073 -65.3604 -78.3073 -4526.43 29.0597 -65.3604 29.0597 -4073.96 GPRESSURE: 2376 -4407.75 -84.1848 -60.1063 -80.2358 -4522.62 28.1462 -63.6404 27.2193 -4070.46 ENERGY: 2376 2574.8078 3610.5292 5567.7767 9.3716 -90492.4617 2227.3148 0.0000 0.0000 0.0000 -76502.6616 0.0000 -76502.6616 -76502.6616 0.0000 -4337.9174 -4333.6094 329585.6008 -4337.9174 -4333.6094 LINE MINIMIZER BRACKET: DX 0.000459265 1.83985e-05 DU -0.796997 0.00248068 DUDX -3564.97 -31.075 110.434 PRESSURE: 2377 -4413.81 -78.4754 -65.3238 -78.4754 -4527.04 29.0932 -65.3238 29.0932 -4074.23 GPRESSURE: 2377 -4407.79 -84.2383 -60.1628 -80.3313 -4522.84 28.1794 -63.6814 27.2378 -4070.48 ENERGY: 2377 2574.9109 3610.5436 5567.7782 9.3715 -90492.5714 2227.3040 0.0000 0.0000 0.0000 -76502.6632 0.0000 -76502.6632 -76502.6632 0.0000 -4338.3610 -4333.7050 329585.6008 -4338.3610 -4333.7050 LINE MINIMIZER BRACKET: DX 0.000459265 1.83985e-06 DU -0.796997 0.000932893 DUDX -3564.97 -31.075 -16.9218 PRESSURE: 2378 -4413.86 -78.4954 -65.3217 -78.4954 -4527.11 29.097 -65.3217 29.097 -4074.26 GPRESSURE: 2378 -4407.8 -84.2457 -60.1708 -80.3433 -4522.87 28.1832 -63.6881 27.2398 -4070.49 ENERGY: 2378 2574.9225 3610.5452 5567.7783 9.3715 -90492.5844 2227.3028 0.0000 0.0000 0.0000 -76502.6641 0.0000 -76502.6641 -76502.6641 0.0000 -4338.4113 -4333.7167 329585.6008 -4338.4113 -4333.7167 LINE MINIMIZER REDUCING GRADIENT FROM 7627.85 TO 7.62785 PRESSURE: 2379 -4397.53 -80.9921 -64.7266 -80.9921 -4518 29.8255 -64.7266 29.8255 -4043.73 GPRESSURE: 2379 -4405.42 -87.9729 -59.739 -83.6067 -4526.09 29.459 -63.3136 29.6541 -4050.38 ENERGY: 2379 2571.3669 3609.5669 5567.5769 9.4288 -90491.1662 2227.2193 0.0000 0.0000 0.0000 -76506.0074 0.0000 -76506.0074 -76506.0074 0.0000 -4319.7547 -4327.2982 329585.6008 -4319.7547 -4327.2982 PRESSURE: 2380 -4382.28 -83.6598 -64.1659 -83.6598 -4510.01 30.5432 -64.1659 30.5432 -4014.1 GPRESSURE: 2380 -4403.32 -91.872 -59.3436 -87.0353 -4529.61 30.724 -62.9766 32.052 -4030.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2569.9372 3609.2134 5567.4164 9.5477 -90489.7963 2227.3046 0.0000 0.0000 0.0000 -76506.3770 0.0000 -76506.3770 -76506.3770 0.0000 -4302.1271 -4321.1151 329585.6008 -4302.1271 -4321.1151 PRESSURE: 2381 -4354.74 -89.2866 -62.8648 -89.2866 -4496.87 32.0817 -62.8648 32.0817 -3957.51 GPRESSURE: 2381 -4399.62 -99.986 -58.3918 -94.1864 -4537.05 33.354 -62.1266 36.9501 -3990.91 ENERGY: 2381 2573.4451 3610.3838 5567.2174 9.9673 -90486.9871 2227.9780 0.0000 0.0000 0.0000 -76497.9955 0.0000 -76497.9955 -76497.9955 0.0000 -4269.7083 -4309.1962 329585.6008 -4269.7083 -4309.1962 LINE MINIMIZER BRACKET: DX 0.000639211 0.00127842 DU -0.369539 8.3815 DUDX -2889.63 1842.02 11287.2 PRESSURE: 2382 -4387.94 -82.6238 -64.3651 -82.6238 -4512.95 30.2887 -64.3651 30.2887 -4025.27 GPRESSURE: 2382 -4404.07 -90.3674 -59.4807 -85.708 -4528.27 30.261 -63.0921 31.1599 -4038 ENERGY: 2382 2570.2309 3609.2742 5567.4727 9.4952 -90490.3180 2227.2523 0.0000 0.0000 0.0000 -76506.5927 0.0000 -76506.5927 -76506.5927 0.0000 -4308.7213 -4323.4476 329585.6008 -4308.7213 -4323.4476 LINE MINIMIZER BRACKET: DX 0.000395952 0.000243259 DU -0.585259 0.21572 DUDX -2889.63 42.1215 1842.02 PRESSURE: 2383 -4388.89 -82.454 -64.4053 -82.454 -4513.44 30.2447 -64.4053 30.2447 -4027.08 GPRESSURE: 2383 -4404.22 -90.1211 -59.5107 -85.4909 -4528.05 30.1824 -63.1179 31.012 -4039.21 ENERGY: 2383 2570.3078 3609.2927 5567.4824 9.4875 -90490.4001 2227.2461 0.0000 0.0000 0.0000 -76506.5836 0.0000 -76506.5836 -76506.5836 0.0000 -4309.8047 -4323.8269 329585.6008 -4309.8047 -4323.8269 LINE MINIMIZER BRACKET: DX 3.95952e-05 0.000243259 DU -0.00904983 0.21572 DUDX -250.968 42.1215 1842.02 PRESSURE: 2384 -4388.04 -82.6083 -64.3715 -82.6083 -4513 30.2832 -64.3715 30.2832 -4025.45 GPRESSURE: 2384 -4404.09 -90.3448 -59.486 -85.6878 -4528.25 30.2521 -63.0967 31.1439 -4038.12 ENERGY: 2384 2570.2382 3609.2760 5567.4736 9.4945 -90490.3280 2227.2516 0.0000 0.0000 0.0000 -76506.5941 0.0000 -76506.5941 -76506.5941 0.0000 -4308.8316 -4323.4876 329585.6008 -4308.8316 -4323.4876 LINE MINIMIZER BRACKET: DX 3.56357e-05 3.95952e-06 DU -0.0104519 0.00140211 DUDX -250.968 12.8047 42.1215 PRESSURE: 2385 -4388.12 -82.5909 -64.3765 -82.5909 -4513.04 30.2755 -64.3765 30.2755 -4025.61 GPRESSURE: 2385 -4404.1 -90.3202 -59.4902 -85.6664 -4528.23 30.2411 -63.1005 31.1268 -4038.23 ENERGY: 2385 2570.2449 3609.2776 5567.4745 9.4938 -90490.3321 2227.2511 0.0000 0.0000 0.0000 -76506.5904 0.0000 -76506.5904 -76506.5904 0.0000 -4308.9251 -4323.5179 329585.6008 -4308.9251 -4323.5179 LINE MINIMIZER BRACKET: DX 3.56357e-06 3.95952e-06 DU -0.00371414 0.00140211 DUDX -13.5758 12.8047 42.1215 PRESSURE: 2386 -4388.05 -82.6068 -64.3718 -82.6068 -4513.01 30.2828 -64.3718 30.2828 -4025.47 GPRESSURE: 2386 -4404.09 -90.3427 -59.4862 -85.6859 -4528.25 30.2514 -63.0969 31.1426 -4038.13 ENERGY: 2386 2570.2389 3609.2761 5567.4737 9.4944 -90490.3288 2227.2516 0.0000 0.0000 0.0000 -76506.5941 0.0000 -76506.5941 -76506.5941 0.0000 -4308.8414 -4323.4911 329585.6008 -4308.8414 -4323.4911 LINE MINIMIZER BRACKET: DX 3.56357e-07 3.95952e-06 DU -9.59593e-06 0.00140211 DUDX 10.1675 12.8047 42.1215 PRESSURE: 2387 -4388.04 -82.6083 -64.3715 -82.6083 -4513 30.2832 -64.3715 30.2832 -4025.45 GPRESSURE: 2387 -4404.09 -90.3448 -59.486 -85.6878 -4528.25 30.2521 -63.0967 31.1439 -4038.12 ENERGY: 2387 2570.2382 3609.2760 5567.4736 9.4945 -90490.3280 2227.2516 0.0000 0.0000 0.0000 -76506.5941 0.0000 -76506.5941 -76506.5941 0.0000 -4308.8316 -4323.4876 329585.6008 -4308.8316 -4323.4876 LINE MINIMIZER REDUCING GRADIENT FROM 7888.07 TO 7.88807 PRESSURE: 2388 -4395.77 -82.2239 -62.2805 -82.2239 -4514.69 28.3364 -62.2805 28.3364 -4038.32 GPRESSURE: 2388 -4405.56 -89.0795 -59.7944 -84.0835 -4522.78 27.4102 -63.1367 30.3707 -4045.06 ENERGY: 2388 2573.1545 3610.6560 5567.3262 9.6354 -90498.2738 2227.6218 0.0000 0.0000 0.0000 -76509.8800 0.0000 -76509.8800 -76509.8800 0.0000 -4316.2608 -4324.4653 329585.6008 -4316.2608 -4324.4653 PRESSURE: 2389 -4404.52 -81.8898 -60.1494 -81.8898 -4517.2 26.4078 -60.1494 26.4078 -4051.99 GPRESSURE: 2389 -4407.18 -87.8732 -60.0402 -82.5366 -4517.23 24.5846 -63.118 29.6084 -4051.98 ENERGY: 2389 2578.0595 3612.7026 5567.2199 9.8509 -90506.1194 2228.1540 0.0000 0.0000 0.0000 -76510.1326 0.0000 -76510.1326 -76510.1326 0.0000 -4324.5688 -4325.4660 329585.6008 -4324.5688 -4325.4660 PRESSURE: 2390 -4425.11 -81.4944 -55.6659 -81.4944 -4525.64 22.5522 -55.6659 22.5522 -4081.99 GPRESSURE: 2390 -4410.93 -85.7497 -60.2488 -79.7598 -4506.92 18.9257 -62.8032 28.0345 -4066.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2593.8365 3618.7950 5567.1297 10.5087 -90521.8721 2229.7007 0.0000 0.0000 0.0000 -76501.9014 0.0000 -76501.9014 -76501.9014 0.0000 -4344.2493 -4327.9835 329585.6008 -4344.2493 -4327.9835 LINE MINIMIZER BRACKET: DX 0.000593856 0.00118771 DU -0.252629 8.23115 DUDX -2951.34 1984.14 11854.3 PRESSURE: 2391 -4400.76 -82.0002 -61.0157 -82.0002 -4516.03 27.2025 -61.0157 27.2025 -4046.24 GPRESSURE: 2391 -4406.46 -88.3413 -59.9313 -83.1446 -4519.49 25.749 -63.1172 29.9246 -4049.11 ENERGY: 2391 2575.7991 3611.7793 5567.2587 9.7531 -90502.8766 2227.9153 0.0000 0.0000 0.0000 -76510.3711 0.0000 -76510.3711 -76510.3711 0.0000 -4321.0128 -4325.0202 329585.6008 -4321.0128 -4325.0202 LINE MINIMIZER BRACKET: DX 0.000349351 0.000244505 DU -0.491171 0.238541 DUDX -2951.34 -47.7986 1984.14 PRESSURE: 2392 -4401.13 -81.9781 -60.9248 -81.9781 -4516.14 27.1245 -60.9248 27.1245 -4046.82 GPRESSURE: 2392 -4406.53 -88.2841 -59.9384 -83.0726 -4519.26 25.6347 -63.1134 29.8948 -4049.41 ENERGY: 2392 2576.0100 3611.8665 5567.2545 9.7623 -90503.2040 2227.9379 0.0000 0.0000 0.0000 -76510.3728 0.0000 -76510.3728 -76510.3728 0.0000 -4321.3644 -4325.0678 329585.6008 -4321.3644 -4325.0678 LINE MINIMIZER BRACKET: DX 2.44505e-05 0.000220055 DU -0.00163238 0.240174 DUDX -47.7986 155.39 1984.14 PRESSURE: 2393 -4401.01 -81.982 -60.9585 -81.982 -4516.1 27.1541 -60.9585 27.1541 -4046.63 GPRESSURE: 2393 -4406.52 -88.3001 -59.9378 -83.0936 -4519.34 25.6769 -63.1165 29.9077 -4049.31 ENERGY: 2393 2575.9359 3611.8359 5567.2559 9.7591 -90503.0945 2227.9300 0.0000 0.0000 0.0000 -76510.3778 0.0000 -76510.3778 -76510.3778 0.0000 -4321.2472 -4325.0573 329585.6008 -4321.2472 -4325.0573 LINE MINIMIZER BRACKET: DX 1.58993e-05 8.55126e-06 DU -0.00664669 0.00501431 DUDX -47.7986 84.3391 155.39 PRESSURE: 2394 -4400.98 -81.9826 -60.9653 -81.9826 -4516.1 27.1594 -60.9653 27.1594 -4046.59 GPRESSURE: 2394 -4406.51 -88.303 -59.9385 -83.0974 -4519.36 25.6846 -63.1177 29.9099 -4049.29 ENERGY: 2394 2575.9221 3611.8302 5567.2562 9.7585 -90503.0721 2227.9285 0.0000 0.0000 0.0000 -76510.3766 0.0000 -76510.3766 -76510.3766 0.0000 -4321.2230 -4325.0528 329585.6008 -4321.2230 -4325.0528 LINE MINIMIZER BRACKET: DX 1.58993e-06 8.55126e-06 DU -0.00118093 0.00501431 DUDX 71.1386 84.3391 155.39 PRESSURE: 2395 -4401.01 -81.982 -60.9585 -81.982 -4516.1 27.1541 -60.9585 27.1541 -4046.63 GPRESSURE: 2395 -4406.52 -88.3001 -59.9378 -83.0936 -4519.34 25.6769 -63.1165 29.9077 -4049.31 ENERGY: 2395 2575.9359 3611.8359 5567.2559 9.7591 -90503.0945 2227.9300 0.0000 0.0000 0.0000 -76510.3778 0.0000 -76510.3778 -76510.3778 0.0000 -4321.2472 -4325.0573 329585.6008 -4321.2472 -4325.0573 LINE MINIMIZER REDUCING GRADIENT FROM 5650.87 TO 5.65087 PRESSURE: 2396 -4409.39 -82.9151 -59.8931 -82.9151 -4527.91 24.6013 -59.8931 24.6013 -4061.02 GPRESSURE: 2396 -4405.63 -88.916 -58.3273 -83.6965 -4522.13 22.4713 -61.1492 27.9309 -4053.85 ENERGY: 2396 2578.7327 3613.4105 5567.2210 9.7290 -90510.6437 2228.4534 0.0000 0.0000 0.0000 -76513.0971 0.0000 -76513.0971 -76513.0971 0.0000 -4332.7750 -4327.2007 329585.6008 -4332.7750 -4327.2007 PRESSURE: 2397 -4418.51 -83.9125 -58.7951 -83.9125 -4540.58 22.0393 -58.7951 22.0393 -4076.16 GPRESSURE: 2397 -4404.84 -89.6028 -56.6783 -84.3703 -4525.09 19.2617 -59.1347 25.945 -4058.52 ENERGY: 2397 2582.8728 3615.4673 5567.2066 9.7304 -90518.2542 2229.1005 0.0000 0.0000 0.0000 -76513.8767 0.0000 -76513.8767 -76513.8767 0.0000 -4345.0843 -4329.4815 329585.6008 -4345.0843 -4329.4815 PRESSURE: 2398 -4439.22 -86.131 -56.6067 -86.131 -4568.1 16.8536 -56.6067 16.8536 -4108.37 GPRESSURE: 2398 -4403.76 -91.219 -53.3779 -85.9533 -4531.17 12.7885 -55.0845 21.906 -4067.97 ENERGY: 2398 2595.1805 3621.0312 5567.2390 9.8269 -90533.5293 2230.7644 0.0000 0.0000 0.0000 -76509.4873 0.0000 -76509.4873 -76509.4873 0.0000 -4371.8963 -4334.3006 329585.6008 -4371.8963 -4334.3006 LINE MINIMIZER BRACKET: DX 0.000663593 0.00132719 DU -0.779587 4.38934 DUDX -2646.89 356.496 6363.17 PRESSURE: 2399 -4417.41 -83.7936 -58.928 -83.7936 -4539.05 22.3402 -58.928 22.3402 -4074.34 GPRESSURE: 2399 -4404.93 -89.5205 -56.8761 -84.2879 -4524.72 19.6367 -59.3749 26.1786 -4057.95 ENERGY: 2399 2582.3218 3615.2030 5567.2072 9.7286 -90517.3561 2229.0188 0.0000 0.0000 0.0000 -76513.8767 0.0000 -76513.8767 -76513.8767 0.0000 -4343.6008 -4329.1986 329585.6008 -4343.6008 -4329.1986 LINE MINIMIZER BRACKET: DX 0.000586348 7.72446e-05 DU -0.779619 3.19228e-05 DUDX -2646.89 6.89105 356.496 LINE MINIMIZER REDUCING GRADIENT FROM 6004.32 TO 6.00432 PRESSURE: 2400 -4408.5 -85.1965 -62.7723 -85.1965 -4531.24 23.9728 -62.7723 23.9728 -4058.21 GPRESSURE: 2400 -4406.38 -89.6688 -59.8123 -85.6417 -4525.46 22.143 -62.4183 28.3521 -4050.37 TIMING: 2400 CPU: 934.499, 0.381636/step Wall: 934.499, 0.381636/step, 0.169616 hours remaining, 2553.117188 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 2578.7958 3614.4160 5567.1533 9.5820 -90516.0531 2229.4827 0.0000 0.0000 0.0000 -76516.6235 0.0000 -76516.6235 -76516.6235 0.0000 -4332.6478 -4327.4026 329585.6008 -4332.6478 -4327.4026 PRESSURE: 2401 -4400.32 -86.5475 -66.5635 -86.5475 -4524.04 25.6485 -66.5635 25.6485 -4042.88 GPRESSURE: 2401 -4407.96 -89.7787 -62.6797 -86.9465 -4526.19 24.6699 -65.3899 30.5541 -4042.99 ENERGY: 2401 2576.4309 3614.0571 5567.1253 9.4744 -90514.7971 2230.0611 0.0000 0.0000 0.0000 -76517.6483 0.0000 -76517.6483 -76517.6483 0.0000 -4322.4146 -4325.7149 329585.6008 -4322.4146 -4325.7149 PRESSURE: 2402 -4385.95 -89.2954 -73.9979 -89.2954 -4511.64 29.1328 -73.9979 29.1328 -4014.05 GPRESSURE: 2402 -4411.3 -90.0978 -68.1994 -89.6256 -4527.78 29.8172 -71.1117 35.0435 -4028.27 ENERGY: 2402 2575.1802 3614.6238 5567.1465 9.3746 -90512.2321 2231.5596 0.0000 0.0000 0.0000 -76514.3474 0.0000 -76514.3474 -76514.3474 0.0000 -4303.8814 -4322.4504 329585.6008 -4303.8814 -4322.4504 LINE MINIMIZER BRACKET: DX 0.000601335 0.00120267 DU -1.02481 3.30092 DUDX -3086.31 -172.23 5645.64 PRESSURE: 2403 -4398.72 -86.8278 -67.3023 -86.8278 -4522.7 25.9894 -67.3023 25.9894 -4039.84 GPRESSURE: 2403 -4408.23 -89.8147 -63.2292 -87.2181 -4526.36 25.1816 -65.9609 30.9979 -4041.47 ENERGY: 2403 2576.0971 3614.0367 5567.1229 9.4575 -90514.5215 2230.1905 0.0000 0.0000 0.0000 -76517.6169 0.0000 -76517.6169 -76517.6169 0.0000 -4320.4192 -4325.3557 329585.6008 -4320.4192 -4325.3557 LINE MINIMIZER BRACKET: DX 0.000601335 0.000120267 DU -1.02481 0.0314302 DUDX -3086.31 -172.23 410.148 PRESSURE: 2404 -4400.01 -86.5997 -66.7041 -86.5997 -4523.76 25.7108 -66.7041 25.7108 -4042.28 GPRESSURE: 2404 -4408.02 -89.7819 -62.7836 -86.9973 -4526.22 24.7665 -65.4982 30.6365 -4042.7 ENERGY: 2404 2576.3609 3614.0517 5567.1248 9.4709 -90514.7430 2230.0864 0.0000 0.0000 0.0000 -76517.6484 0.0000 -76517.6484 -76517.6484 0.0000 -4322.0170 -4325.6444 329585.6008 -4322.0170 -4325.6444 LINE MINIMIZER BRACKET: DX 2.38874e-05 9.63796e-05 DU -8.02312e-05 0.0315105 DUDX -172.23 -56.5765 410.148 LINE MINIMIZER REDUCING GRADIENT FROM 6398.48 TO 6.39848 PRESSURE: 2405 -4394.79 -87.0871 -63.991 -87.0871 -4516.98 25.6384 -63.991 25.6384 -4044.29 GPRESSURE: 2405 -4411.68 -88.3109 -61.4051 -87.0826 -4526.96 24.6712 -64.7414 30.8571 -4053.48 ENERGY: 2405 2572.2369 3613.3328 5567.0713 9.3987 -90513.0962 2230.8879 0.0000 0.0000 0.0000 -76520.1687 0.0000 -76520.1687 -76520.1687 0.0000 -4318.6905 -4330.7079 329585.6008 -4318.6905 -4330.7079 PRESSURE: 2406 -4390.41 -87.5745 -61.1989 -87.5745 -4510.98 25.5959 -61.1989 25.5959 -4047.05 GPRESSURE: 2406 -4415.55 -86.8549 -59.9421 -87.1783 -4527.82 24.5906 -63.896 31.0995 -4064.41 ENERGY: 2406 2569.6256 3613.0890 5567.0398 9.3579 -90511.4976 2231.8054 0.0000 0.0000 0.0000 -76520.5799 0.0000 -76520.5799 -76520.5799 0.0000 -4316.1451 -4335.9288 329585.6008 -4316.1451 -4335.9288 PRESSURE: 2407 -4383.9 -88.5987 -55.5359 -88.5987 -4501.24 25.4612 -55.5359 25.4612 -4054.77 GPRESSURE: 2407 -4423.7 -84.0363 -56.9084 -87.4416 -4529.86 24.3353 -62.0891 31.4871 -4086.68 ENERGY: 2407 2568.9464 3614.0274 5567.0419 9.3720 -90508.3614 2233.9868 0.0000 0.0000 0.0000 -76514.9871 0.0000 -76514.9871 -76514.9871 0.0000 -4313.3023 -4346.7436 329585.6008 -4313.3023 -4346.7436 LINE MINIMIZER BRACKET: DX 0.000564981 0.00112996 DU -0.411194 5.59284 DUDX -2611.41 1177.47 8763.02 PRESSURE: 2408 -4391.67 -87.4289 -62.068 -87.4289 -4512.76 25.6077 -62.068 25.6077 -4046.09 GPRESSURE: 2408 -4414.32 -87.3084 -60.4015 -87.1529 -4527.55 24.614 -64.1639 31.0247 -4061 ENERGY: 2408 2570.2709 3613.1136 5567.0472 9.3671 -90511.9813 2231.5095 0.0000 0.0000 0.0000 -76520.6730 0.0000 -76520.6730 -76520.6730 0.0000 -4316.8422 -4334.2922 329585.6008 -4316.8422 -4334.2922 LINE MINIMIZER BRACKET: DX 0.0003904 0.000174581 DU -0.50422 0.093026 DUDX -2611.41 6.43984 1177.47 PRESSURE: 2409 -4391.95 -87.4009 -62.2417 -87.4009 -4513.17 25.5998 -62.2417 25.5998 -4045.88 GPRESSURE: 2409 -4414.04 -87.416 -60.4842 -87.1517 -4527.49 24.6085 -64.2039 30.9977 -4060.23 ENERGY: 2409 2570.4350 3613.1253 5567.0491 9.3696 -90512.0831 2231.4448 0.0000 0.0000 0.0000 -76520.6592 0.0000 -76520.6592 -76520.6592 0.0000 -4317.0000 -4333.9206 329585.6008 -4317.0000 -4333.9206 LINE MINIMIZER BRACKET: DX 3.904e-05 0.000174581 DU -0.0137671 0.093026 DUDX -255.411 6.43984 1177.47 PRESSURE: 2410 -4391.69 -87.4231 -62.0845 -87.4231 -4512.81 25.6067 -62.0845 25.6067 -4046.07 GPRESSURE: 2410 -4414.29 -87.3164 -60.4089 -87.1497 -4527.55 24.6132 -64.1669 31.0218 -4060.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2570.2870 3613.1147 5567.0473 9.3674 -90511.9898 2231.5030 0.0000 0.0000 0.0000 -76520.6704 0.0000 -76520.6704 -76520.6704 0.0000 -4316.8559 -4334.2530 329585.6008 -4316.8559 -4334.2530 LINE MINIMIZER BRACKET: DX 3.904e-06 0.000174581 DU -0.00255005 0.093026 DUDX -19.743 6.43984 1177.47 PRESSURE: 2411 -4391.67 -87.4285 -62.0699 -87.4285 -4512.77 25.6078 -62.0699 25.6078 -4046.09 GPRESSURE: 2411 -4414.32 -87.3094 -60.4025 -87.1529 -4527.55 24.6141 -64.1644 31.0246 -4060.99 ENERGY: 2411 2570.2725 3613.1137 5567.0472 9.3672 -90511.9824 2231.5088 0.0000 0.0000 0.0000 -76520.6730 0.0000 -76520.6730 -76520.6730 0.0000 -4316.8438 -4334.2886 329585.6008 -4316.8438 -4334.2886 LINE MINIMIZER BRACKET: DX 3.5136e-06 3.904e-07 DU -0.00256292 1.28635e-05 DUDX -19.743 3.82141 6.43984 LINE MINIMIZER REDUCING GRADIENT FROM 5278.42 TO 5.27842 PRESSURE: 2412 -4399.3 -88.0244 -61.1279 -88.0244 -4524 25.7509 -61.1279 25.7509 -4053.55 GPRESSURE: 2412 -4410.67 -86.2749 -60.7788 -88.0205 -4528.13 23.1372 -64.6789 30.2284 -4061.25 ENERGY: 2412 2572.3762 3613.4340 5567.0076 9.3800 -90517.2035 2231.9863 0.0000 0.0000 0.0000 -76523.0195 0.0000 -76523.0195 -76523.0195 0.0000 -4325.6161 -4333.3491 329585.6008 -4325.6161 -4333.3491 PRESSURE: 2413 -4407.49 -88.6268 -60.1385 -88.6268 -4535.82 25.9513 -60.1385 25.9513 -4061.55 GPRESSURE: 2413 -4407.08 -85.2601 -61.1036 -88.8973 -4528.8 21.7099 -65.1423 29.48 -4061.57 ENERGY: 2413 2575.5860 3614.1412 5566.9857 9.4210 -90522.4304 2232.5568 0.0000 0.0000 0.0000 -76523.7397 0.0000 -76523.7397 -76523.7397 0.0000 -4334.9527 -4332.4851 329585.6008 -4334.9527 -4332.4851 PRESSURE: 2414 -4425.63 -89.9601 -58.1812 -89.9601 -4561.25 26.4262 -58.1812 26.4262 -4079.06 GPRESSURE: 2414 -4400.21 -83.3827 -61.7635 -90.8127 -4530.4 18.9013 -66.0773 28.031 -4062.3 ENERGY: 2414 2585.3268 3616.7164 5566.9951 9.5870 -90532.8928 2233.9756 0.0000 0.0000 0.0000 -76520.2919 0.0000 -76520.2919 -76520.2919 0.0000 -4355.3112 -4330.9717 329585.6008 -4355.3112 -4330.9717 LINE MINIMIZER BRACKET: DX 0.000594791 0.00118958 DU -0.720175 3.44774 DUDX -2555.73 166.994 5614.32 PRESSURE: 2415 -4406.63 -88.5615 -60.2328 -88.5615 -4534.61 25.928 -60.2328 25.928 -4060.72 GPRESSURE: 2415 -4407.43 -85.3559 -61.0662 -88.8054 -4528.73 21.8501 -65.0926 29.5512 -4061.53 ENERGY: 2415 2575.2152 3614.0531 5566.9871 9.4156 -90521.9044 2232.4956 0.0000 0.0000 0.0000 -76523.7378 0.0000 -76523.7378 -76523.7378 0.0000 -4333.9901 -4332.5641 329585.6008 -4333.9901 -4332.5641 LINE MINIMIZER BRACKET: DX 5.94791e-05 0.00118958 DU -0.00183904 3.44774 DUDX -105.283 166.994 5614.32 PRESSURE: 2416 -4407.13 -88.6023 -60.1792 -88.6023 -4535.31 25.9371 -60.1792 25.9371 -4061.2 GPRESSURE: 2416 -4407.23 -85.3031 -61.0884 -88.8618 -4528.78 21.7646 -65.1226 29.5056 -4061.55 ENERGY: 2416 2575.4282 3614.1036 5566.9863 9.4187 -90522.2096 2232.5309 0.0000 0.0000 0.0000 -76523.7420 0.0000 -76523.7420 -76523.7420 0.0000 -4334.5473 -4332.5200 329585.6008 -4334.5473 -4332.5200 LINE MINIMIZER BRACKET: DX 3.43856e-05 2.50935e-05 DU -0.00420821 0.00236917 DUDX -105.283 52.1163 166.994 PRESSURE: 2417 -4407.06 -88.5961 -60.186 -88.5961 -4535.21 25.9347 -60.186 25.9347 -4061.13 GPRESSURE: 2417 -4407.26 -85.311 -61.0837 -88.8531 -4528.77 21.7766 -65.1166 29.5115 -4061.55 ENERGY: 2417 2575.3961 3614.0959 5566.9864 9.4182 -90522.1654 2232.5256 0.0000 0.0000 0.0000 -76523.7431 0.0000 -76523.7431 -76523.7431 0.0000 -4334.4656 -4332.5281 329585.6008 -4334.4656 -4332.5281 LINE MINIMIZER BRACKET: DX 2.92508e-05 5.13484e-06 DU -0.00527347 0.00106526 DUDX -105.283 28.6047 52.1163 PRESSURE: 2418 -4407.01 -88.5952 -60.1903 -88.5952 -4535.15 25.9355 -60.1903 25.9355 -4061.08 GPRESSURE: 2418 -4407.28 -85.3181 -61.0815 -88.851 -4528.77 21.7854 -65.1142 29.5169 -4061.54 ENERGY: 2418 2575.3779 3614.0916 5566.9865 9.4180 -90522.1375 2232.5226 0.0000 0.0000 0.0000 -76523.7409 0.0000 -76523.7409 -76523.7409 0.0000 -4334.4158 -4332.5293 329585.6008 -4334.4158 -4332.5293 LINE MINIMIZER BRACKET: DX 2.92508e-06 5.13484e-06 DU -0.00215556 0.00106526 DUDX 15.2217 28.6047 52.1163 PRESSURE: 2419 -4407.06 -88.5961 -60.186 -88.5961 -4535.21 25.9347 -60.186 25.9347 -4061.13 GPRESSURE: 2419 -4407.26 -85.311 -61.0837 -88.8531 -4528.77 21.7766 -65.1166 29.5115 -4061.55 ENERGY: 2419 2575.3961 3614.0959 5566.9864 9.4182 -90522.1654 2232.5256 0.0000 0.0000 0.0000 -76523.7431 0.0000 -76523.7431 -76523.7431 0.0000 -4334.4656 -4332.5281 329585.6008 -4334.4656 -4332.5281 LINE MINIMIZER REDUCING GRADIENT FROM 5263.04 TO 5.26304 PRESSURE: 2420 -4423.26 -89.901 -60.0437 -89.901 -4544.39 28.0995 -60.0437 28.0995 -4070.03 GPRESSURE: 2420 -4412.22 -86.4544 -60.6056 -90.8924 -4527.56 23.1738 -63.8777 30.441 -4059 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2577.8239 3614.3470 5566.8968 9.4780 -90527.6837 2233.0253 0.0000 0.0000 0.0000 -76526.1126 0.0000 -76526.1126 -76526.1126 0.0000 -4345.8977 -4332.9246 329585.6008 -4345.8977 -4332.9246 PRESSURE: 2421 -4439.96 -91.2106 -59.8918 -91.2106 -4554.02 30.2413 -59.8918 30.2413 -4079.39 GPRESSURE: 2421 -4417.23 -87.6106 -60.109 -92.9402 -4526.31 24.5572 -62.6246 31.3435 -4056.47 ENERGY: 2421 2581.0521 3614.8914 5566.8219 9.5594 -90533.1841 2233.6013 0.0000 0.0000 0.0000 -76527.2579 0.0000 -76527.2579 -76527.2579 0.0000 -4357.7888 -4333.3370 329585.6008 -4357.7888 -4333.3370 PRESSURE: 2422 -4474.88 -93.7498 -59.6555 -93.7498 -4574.94 34.5114 -59.6555 34.5114 -4099.6 GPRESSURE: 2422 -4427.49 -89.876 -59.1683 -96.9892 -4524.04 27.3155 -60.1724 33.1318 -4051.65 ENERGY: 2422 2589.9107 3616.8608 5566.7160 9.7874 -90544.2940 2234.9810 0.0000 0.0000 0.0000 -76526.0380 0.0000 -76526.0380 -76526.0380 0.0000 -4383.1410 -4334.3954 329585.6008 -4383.1410 -4334.3954 LINE MINIMIZER BRACKET: DX 0.000563659 0.00112732 DU -1.14533 1.21991 DUDX -3139.03 -1014.57 3237.17 PRESSURE: 2423 -4448.2 -91.8226 -59.8147 -91.8226 -4558.86 31.2557 -59.8147 31.2557 -4084.11 GPRESSURE: 2423 -4419.67 -88.1548 -59.8667 -93.9145 -4525.71 25.203 -62.0119 31.7573 -4055.29 ENERGY: 2423 2582.9015 3615.2602 5566.7909 9.6066 -90535.8517 2233.9073 0.0000 0.0000 0.0000 -76527.3851 0.0000 -76527.3851 -76527.3851 0.0000 -4363.7223 -4333.5565 329585.6008 -4363.7223 -4333.5565 LINE MINIMIZER BRACKET: DX 0.000272747 0.00085457 DU -0.127136 1.34705 DUDX -1014.57 13.7556 3237.17 PRESSURE: 2424 -4447.36 -91.7532 -59.8249 -91.7532 -4558.37 31.1592 -59.8249 31.1592 -4083.62 GPRESSURE: 2424 -4419.42 -88.0919 -59.8937 -93.8091 -4525.76 25.1432 -62.076 31.7221 -4055.4 ENERGY: 2424 2582.7082 3615.2203 5566.7939 9.6017 -90535.5798 2233.8759 0.0000 0.0000 0.0000 -76527.3800 0.0000 -76527.3800 -76527.3800 0.0000 -4363.1180 -4333.5279 329585.6008 -4363.1180 -4333.5279 LINE MINIMIZER BRACKET: DX 2.72747e-05 0.00085457 DU -0.00509648 1.34705 DUDX -89.0726 13.7556 3237.17 PRESSURE: 2425 -4448.12 -91.815 -59.8169 -91.815 -4558.81 31.2467 -59.8169 31.2467 -4084.06 GPRESSURE: 2425 -4419.65 -88.1477 -59.8705 -93.9034 -4525.71 25.1975 -62.0192 31.7546 -4055.3 ENERGY: 2425 2582.8821 3615.2562 5566.7912 9.6061 -90535.8255 2233.9041 0.0000 0.0000 0.0000 -76527.3857 0.0000 -76527.3857 -76527.3857 0.0000 -4363.6630 -4333.5549 329585.6008 -4363.6630 -4333.5549 LINE MINIMIZER BRACKET: DX 2.45472e-05 2.72747e-06 DU -0.00567023 0.000573753 DUDX -89.0726 3.4659 13.7556 LINE MINIMIZER REDUCING GRADIENT FROM 5613.51 TO 5.61351 PRESSURE: 2426 -4431.69 -89.1007 -60.2356 -89.1007 -4546.58 29.0552 -60.2356 29.0552 -4075.06 GPRESSURE: 2426 -4414.56 -85.8374 -59.8608 -91.3257 -4525.1 24.6317 -61.7008 30.7727 -4058.64 ENERGY: 2426 2579.8326 3613.4713 5566.6486 9.5783 -90533.4129 2234.2307 0.0000 0.0000 0.0000 -76529.6515 0.0000 -76529.6515 -76529.6515 0.0000 -4351.1095 -4332.7663 329585.6008 -4351.1095 -4332.7663 PRESSURE: 2427 -4415.79 -86.4175 -60.6573 -86.4175 -4534.88 26.9047 -60.6573 26.9047 -4066.69 GPRESSURE: 2427 -4409.59 -83.5681 -59.8551 -88.782 -4524.56 24.102 -61.3879 29.8314 -4062.16 ENERGY: 2427 2577.7927 3612.0264 5566.5207 9.5662 -90531.0393 2234.6335 0.0000 0.0000 0.0000 -76530.4998 0.0000 -76530.4998 -76530.4998 0.0000 -4339.1201 -4332.1028 329585.6008 -4339.1201 -4332.1028 PRESSURE: 2428 -4385.5 -81.2299 -61.3694 -81.2299 -4513.03 22.5861 -61.3694 22.5861 -4051.19 GPRESSURE: 2428 -4399.85 -79.2371 -59.717 -83.8934 -4523.66 23.0212 -60.6578 27.9296 -4069.17 ENERGY: 2428 2576.7418 3610.1569 5566.3086 9.5899 -90526.1862 2235.6672 0.0000 0.0000 0.0000 -76527.7218 0.0000 -76527.7218 -76527.7218 0.0000 -4316.5743 -4330.8911 329585.6008 -4316.5743 -4330.8911 LINE MINIMIZER BRACKET: DX 0.000528646 0.00105729 DU -0.848298 2.77796 DUDX -2866.87 -120.52 5372.95 PRESSURE: 2429 -4412.68 -85.8941 -60.7501 -85.8941 -4532.61 26.4681 -60.7501 26.4681 -4065.04 GPRESSURE: 2429 -4408.61 -83.1307 -59.8635 -88.2879 -4524.46 23.9895 -61.3346 29.6382 -4062.85 ENERGY: 2429 2577.5058 3611.7783 5566.4968 9.5657 -90530.5588 2234.7232 0.0000 0.0000 0.0000 -76530.4890 0.0000 -76530.4890 -76530.4890 0.0000 -4336.7778 -4331.9723 329585.6008 -4336.7778 -4331.9723 LINE MINIMIZER BRACKET: DX 0.000528646 0.000105729 DU -0.848298 0.0107998 DUDX -2866.87 -120.52 428.747 PRESSURE: 2430 -4414.94 -86.2698 -60.6775 -86.2698 -4534.27 26.7866 -60.6775 26.7866 -4066.24 GPRESSURE: 2430 -4409.31 -83.4432 -59.8536 -88.6424 -4524.54 24.0717 -61.3684 29.7791 -4062.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2577.7111 3611.9579 5566.5142 9.5660 -90530.9054 2234.6575 0.0000 0.0000 0.0000 -76530.4987 0.0000 -76530.4987 -76530.4987 0.0000 -4338.4795 -4332.0623 329585.6008 -4338.4795 -4332.0623 LINE MINIMIZER BRACKET: DX 0.000528646 2.86135e-05 DU -0.848298 0.00104679 DUDX -2866.87 -120.52 28.1034 PRESSURE: 2431 -4415.46 -86.3628 -60.6674 -86.3628 -4534.65 26.8602 -60.6674 26.8602 -4066.52 GPRESSURE: 2431 -4409.48 -83.5222 -59.857 -88.7298 -4524.56 24.091 -61.3825 29.8124 -4062.24 ENERGY: 2431 2577.7610 3612.0000 5566.5182 9.5661 -90530.9910 2234.6426 0.0000 0.0000 0.0000 -76530.5030 0.0000 -76530.5030 -76530.5030 0.0000 -4338.8780 -4332.0912 329585.6008 -4338.8780 -4332.0912 LINE MINIMIZER BRACKET: DX 1.09753e-05 1.76383e-05 DU -0.00325564 0.00430243 DUDX -120.52 -63.506 28.1034 PRESSURE: 2432 -4415.41 -86.3526 -60.6697 -86.3526 -4534.61 26.8526 -60.6697 26.8526 -4066.49 GPRESSURE: 2432 -4409.46 -83.5136 -59.8577 -88.7202 -4524.55 24.0891 -61.3825 29.8091 -4062.25 ENERGY: 2432 2577.7558 3611.9957 5566.5178 9.5661 -90530.9813 2234.6442 0.0000 0.0000 0.0000 -76530.5018 0.0000 -76530.5018 -76530.5018 0.0000 -4338.8358 -4332.0873 329585.6008 -4338.8358 -4332.0873 LINE MINIMIZER BRACKET: DX 1.09753e-05 1.82177e-06 DU -0.00325564 0.00123909 DUDX -120.52 -63.506 -54.0426 PRESSURE: 2433 -4415.46 -86.3628 -60.6674 -86.3628 -4534.65 26.8602 -60.6674 26.8602 -4066.52 GPRESSURE: 2433 -4409.48 -83.5222 -59.857 -88.7298 -4524.56 24.091 -61.3825 29.8124 -4062.24 ENERGY: 2433 2577.7610 3612.0000 5566.5182 9.5661 -90530.9910 2234.6426 0.0000 0.0000 0.0000 -76530.5030 0.0000 -76530.5030 -76530.5030 0.0000 -4338.8780 -4332.0912 329585.6008 -4338.8780 -4332.0912 LINE MINIMIZER REDUCING GRADIENT FROM 6048.72 TO 6.04872 PRESSURE: 2434 -4405.63 -85.4791 -60.4225 -85.4791 -4519.96 25.4165 -60.4225 25.4165 -4049.24 GPRESSURE: 2434 -4413.46 -82.907 -59.8541 -88.0991 -4523.27 23.8529 -62.0577 29.3785 -4057.91 ENERGY: 2434 2574.2471 3610.9633 5566.3847 9.4829 -90528.8308 2235.0050 0.0000 0.0000 0.0000 -76532.7478 0.0000 -76532.7478 -76532.7478 0.0000 -4324.9424 -4331.5428 329585.6008 -4324.9424 -4331.5428 PRESSURE: 2435 -4396.42 -84.6402 -60.0471 -84.6402 -4505.87 24.0415 -60.0471 24.0415 -4032.43 GPRESSURE: 2435 -4417.62 -82.3419 -59.7254 -87.5165 -4522.12 23.6873 -62.6094 29.02 -4053.61 ENERGY: 2435 2571.8060 3610.2479 5566.2685 9.4296 -90526.6872 2235.4432 0.0000 0.0000 0.0000 -76533.4919 0.0000 -76533.4919 -76533.4919 0.0000 -4311.5693 -4331.1139 329585.6008 -4311.5693 -4331.1139 PRESSURE: 2436 -4379.45 -83.0976 -59.3134 -83.0976 -4479.38 21.2013 -59.3134 21.2013 -4000.4 GPRESSURE: 2436 -4426.07 -81.3639 -59.499 -86.4932 -4520.12 23.2703 -63.7513 28.2262 -4045.32 ENERGY: 2436 2570.1402 3609.7817 5566.0882 9.4120 -90522.3651 2236.5474 0.0000 0.0000 0.0000 -76530.3955 0.0000 -76530.3955 -76530.3955 0.0000 -4286.4105 -4330.5026 329585.6008 -4286.4105 -4330.5026 LINE MINIMIZER BRACKET: DX 0.000498568 0.000997137 DU -0.74409 3.09645 DUDX -3005.8 36.1896 6118.04 PRESSURE: 2437 -4397.34 -84.7064 -60.0932 -84.7064 -4507.22 24.1637 -60.0932 24.1637 -4034.09 GPRESSURE: 2437 -4417.22 -82.381 -59.7472 -87.5582 -4522.2 23.6883 -62.5637 29.0427 -4054.04 ENERGY: 2437 2572.0019 3610.3050 5566.2794 9.4335 -90526.9019 2235.3960 0.0000 0.0000 0.0000 -76533.4861 0.0000 -76533.4861 -76533.4861 0.0000 -4312.8826 -4331.1529 329585.6008 -4312.8826 -4331.1529 LINE MINIMIZER BRACKET: DX 4.98568e-05 0.000997137 DU -0.00581127 3.09645 DUDX -267.952 36.1896 6118.04 PRESSURE: 2438 -4396.53 -84.6514 -60.0494 -84.6514 -4506.04 24.0489 -60.0494 24.0489 -4032.63 GPRESSURE: 2438 -4417.57 -82.3492 -59.7251 -87.525 -4522.14 23.6801 -62.6011 29.0159 -4053.66 ENERGY: 2438 2571.8287 3610.2545 5566.2698 9.4300 -90526.7196 2235.4376 0.0000 0.0000 0.0000 -76533.4990 0.0000 -76533.4990 -76533.4990 0.0000 -4311.7327 -4331.1265 329585.6008 -4311.7327 -4331.1265 LINE MINIMIZER BRACKET: DX 4.39507e-05 5.9061e-06 DU -0.0128438 0.00703258 DUDX -267.952 0.158793 36.1896 LINE MINIMIZER REDUCING GRADIENT FROM 5528.57 TO 5.52857 PRESSURE: 2439 -4398.51 -84.6653 -59.8049 -84.6653 -4511.54 23.0327 -59.8049 23.0327 -4038.09 GPRESSURE: 2439 -4413.71 -82.2763 -60.0277 -87.451 -4522.36 22.2178 -62.6499 27.658 -4048.82 ENERGY: 2439 2573.3190 3611.0348 5566.1957 9.4209 -90531.5566 2235.8764 0.0000 0.0000 0.0000 -76535.7099 0.0000 -76535.7099 -76535.7099 0.0000 -4316.0467 -4328.2961 329585.6008 -4316.0467 -4328.2961 PRESSURE: 2440 -4401.02 -84.7232 -59.5015 -84.7232 -4517.39 22.0898 -59.5015 22.0898 -4043.95 GPRESSURE: 2440 -4409.98 -82.2593 -60.2651 -87.4307 -4522.52 20.8284 -62.634 26.3689 -4043.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2575.5859 3612.0752 5566.1368 9.4326 -90536.3639 2236.3814 0.0000 0.0000 0.0000 -76536.7521 0.0000 -76536.7521 -76536.7521 0.0000 -4320.7849 -4325.4956 329585.6008 -4320.7849 -4325.4956 PRESSURE: 2441 -4407.44 -84.9882 -58.9367 -84.9882 -4530.68 20.1339 -58.9367 20.1339 -4057.16 GPRESSURE: 2441 -4402.77 -82.399 -60.7718 -87.5597 -4523.22 17.9758 -62.6472 23.701 -4034.65 ENERGY: 2441 2582.4528 3614.9360 5566.0655 9.5190 -90546.0805 2237.5907 0.0000 0.0000 0.0000 -76535.5166 0.0000 -76535.5166 -76535.5166 0.0000 -4331.7588 -4320.2124 329585.6008 -4331.7588 -4320.2124 LINE MINIMIZER BRACKET: DX 0.000504546 0.00100909 DU -1.04222 1.23552 DUDX -3268.11 -1005.07 3529.2 PRESSURE: 2442 -4402.28 -84.7671 -59.3821 -84.7671 -4520.22 21.6323 -59.3821 21.6323 -4046.82 GPRESSURE: 2442 -4408.3 -82.273 -60.389 -87.4419 -4522.65 20.1692 -62.6467 25.7544 -4041.91 ENERGY: 2442 2576.8620 3612.6293 5566.1153 9.4447 -90538.5597 2236.6308 0.0000 0.0000 0.0000 -76536.8777 0.0000 -76536.8777 -76536.8777 0.0000 -4323.1047 -4324.2870 329585.6008 -4323.1047 -4324.2870 LINE MINIMIZER BRACKET: DX 0.000227456 0.000781635 DU -0.125592 1.36112 DUDX -1005.07 16.0375 3529.2 PRESSURE: 2443 -4402.16 -84.7641 -59.3954 -84.7641 -4519.94 21.6772 -59.3954 21.6772 -4046.53 GPRESSURE: 2443 -4408.48 -82.2727 -60.3784 -87.4423 -4522.64 20.2335 -62.6468 25.8158 -4042.12 ENERGY: 2443 2576.7272 3612.5715 5566.1173 9.4433 -90538.3454 2236.6052 0.0000 0.0000 0.0000 -76536.8808 0.0000 -76536.8808 -76536.8808 0.0000 -4322.8746 -4324.4137 329585.6008 -4322.8746 -4324.4137 LINE MINIMIZER BRACKET: DX 0.00020471 2.27456e-05 DU -0.128728 0.00313572 DUDX -1005.07 -86.0701 16.0375 PRESSURE: 2444 -4402.18 -84.7669 -59.3916 -84.7669 -4519.98 21.6722 -59.3916 21.6722 -4046.58 GPRESSURE: 2444 -4408.44 -82.275 -60.3788 -87.4447 -4522.63 20.2252 -62.6459 25.8079 -4042.07 ENERGY: 2444 2576.7530 3612.5826 5566.1169 9.4435 -90538.3813 2236.6101 0.0000 0.0000 0.0000 -76536.8751 0.0000 -76536.8751 -76536.8751 0.0000 -4322.9126 -4324.3831 329585.6008 -4322.9126 -4324.3831 LINE MINIMIZER BRACKET: DX 0.00020471 4.37125e-06 DU -0.128728 0.0056925 DUDX -1005.07 -86.0701 -66.4559 PRESSURE: 2445 -4402.16 -84.7641 -59.3954 -84.7641 -4519.94 21.6772 -59.3954 21.6772 -4046.53 GPRESSURE: 2445 -4408.48 -82.2727 -60.3784 -87.4423 -4522.64 20.2335 -62.6468 25.8158 -4042.12 ENERGY: 2445 2576.7272 3612.5715 5566.1173 9.4433 -90538.3454 2236.6052 0.0000 0.0000 0.0000 -76536.8808 0.0000 -76536.8808 -76536.8808 0.0000 -4322.8746 -4324.4137 329585.6008 -4322.8746 -4324.4137 LINE MINIMIZER REDUCING GRADIENT FROM 6136.14 TO 6.13614 PRESSURE: 2446 -4413.85 -84.7302 -60.349 -84.7302 -4524.27 22.5484 -60.349 22.5484 -4055.85 GPRESSURE: 2446 -4411.42 -82.1568 -60.6998 -86.7403 -4519.17 20.8024 -61.9099 26.3576 -4045 ENERGY: 2446 2579.3119 3613.0771 5566.0649 9.4994 -90544.5363 2237.3913 0.0000 0.0000 0.0000 -76539.1918 0.0000 -76539.1918 -76539.1918 0.0000 -4331.3225 -4325.1958 329585.6008 -4331.3225 -4325.1958 PRESSURE: 2447 -4426.02 -84.6689 -61.2431 -84.6689 -4529.1 23.3563 -61.2431 23.3563 -4065.69 GPRESSURE: 2447 -4414.43 -82.0187 -60.9537 -86.0062 -4515.77 21.3158 -61.1084 26.8493 -4047.98 ENERGY: 2447 2582.6407 3613.8656 5566.0235 9.5643 -90550.7459 2238.2403 0.0000 0.0000 0.0000 -76540.4114 0.0000 -76540.4114 -76540.4114 0.0000 -4340.2691 -4326.0567 329585.6008 -4340.2691 -4326.0567 PRESSURE: 2448 -4451.65 -84.4996 -63.0321 -84.4996 -4540.28 24.9238 -63.0321 24.9238 -4086.76 GPRESSURE: 2448 -4420.53 -81.713 -61.4423 -84.4916 -4509.17 22.3108 -59.498 27.796 -4054.07 ENERGY: 2448 2591.5311 3616.2919 5565.9741 9.7208 -90563.1419 2240.1289 0.0000 0.0000 0.0000 -76539.4952 0.0000 -76539.4952 -76539.4952 0.0000 -4359.5647 -4327.9254 329585.6008 -4359.5647 -4327.9254 LINE MINIMIZER BRACKET: DX 0.000467323 0.000934646 DU -1.21963 0.916223 DUDX -3756.54 -1375.6 3391.23 PRESSURE: 2449 -4433.35 -84.6169 -61.7462 -84.6169 -4532.16 23.7928 -61.7462 23.7928 -4071.59 GPRESSURE: 2449 -4416.23 -81.9282 -61.0792 -85.5611 -4513.81 21.5832 -60.6208 27.1021 -4049.67 ENERGY: 2449 2584.9285 3614.4569 5566.0045 9.6063 -90554.3572 2238.7654 0.0000 0.0000 0.0000 -76540.5956 0.0000 -76540.5956 -76540.5956 0.0000 -4345.6964 -4326.5700 329585.6008 -4345.6964 -4326.5700 LINE MINIMIZER BRACKET: DX 0.00027287 0.000661777 DU -0.184176 1.1004 DUDX -1375.6 15.3983 3391.23 PRESSURE: 2450 -4432.61 -84.6186 -61.6951 -84.6186 -4531.84 23.7512 -61.6951 23.7512 -4071 GPRESSURE: 2450 -4416.05 -81.9338 -61.0657 -85.6024 -4514 21.5582 -60.6684 27.0792 -4049.51 TIMING: 2450 CPU: 953.545, 0.380931/step Wall: 953.545, 0.380931/step, 0.164012 hours remaining, 2553.117188 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 2584.6883 3614.3935 5566.0062 9.6020 -90553.9996 2238.7119 0.0000 0.0000 0.0000 -76540.5977 0.0000 -76540.5977 -76540.5977 0.0000 -4345.1505 -4326.5218 329585.6008 -4345.1505 -4326.5218 LINE MINIMIZER BRACKET: DX 0.000245583 2.7287e-05 DU -0.186284 0.00210806 DUDX -1375.6 -123.714 15.3983 PRESSURE: 2451 -4432.84 -84.6138 -61.7089 -84.6138 -4531.94 23.7635 -61.7089 23.7635 -4071.19 GPRESSURE: 2451 -4416.11 -81.9277 -61.0681 -85.5854 -4513.95 21.5651 -60.6518 27.0859 -4049.57 ENERGY: 2451 2584.7620 3614.4129 5566.0057 9.6033 -90554.1142 2238.7283 0.0000 0.0000 0.0000 -76540.6021 0.0000 -76540.6021 -76540.6021 0.0000 -4345.3237 -4326.5420 329585.6008 -4345.3237 -4326.5420 LINE MINIMIZER BRACKET: DX 8.39876e-06 1.88882e-05 DU -0.00432821 0.00643627 DUDX -123.714 -80.8983 15.3983 PRESSURE: 2452 -4432.89 -84.6151 -61.7134 -84.6151 -4531.96 23.7673 -61.7134 23.7673 -4071.23 GPRESSURE: 2452 -4416.12 -81.9285 -61.0699 -85.584 -4513.93 21.5677 -60.6494 27.0884 -4049.58 ENERGY: 2452 2584.7786 3614.4173 5566.0056 9.6036 -90554.1383 2238.7320 0.0000 0.0000 0.0000 -76540.6012 0.0000 -76540.6012 -76540.6012 0.0000 -4345.3606 -4326.5445 329585.6008 -4345.3606 -4326.5445 LINE MINIMIZER BRACKET: DX 8.39876e-06 1.88882e-06 DU -0.00432821 0.000807827 DUDX -123.714 -80.8983 -71.2702 PRESSURE: 2453 -4432.84 -84.6138 -61.7089 -84.6138 -4531.94 23.7635 -61.7089 23.7635 -4071.19 GPRESSURE: 2453 -4416.11 -81.9277 -61.0681 -85.5854 -4513.95 21.5651 -60.6518 27.0859 -4049.57 ENERGY: 2453 2584.7620 3614.4129 5566.0057 9.6033 -90554.1142 2238.7283 0.0000 0.0000 0.0000 -76540.6021 0.0000 -76540.6021 -76540.6021 0.0000 -4345.3237 -4326.5420 329585.6008 -4345.3237 -4326.5420 LINE MINIMIZER REDUCING GRADIENT FROM 5505.41 TO 5.50541 PRESSURE: 2454 -4422.01 -81.7146 -61.4712 -81.7146 -4524.79 22.6703 -61.4712 22.6703 -4057.99 GPRESSURE: 2454 -4414.34 -79.5645 -60.4218 -82.6785 -4514.71 20.4302 -59.7924 25.908 -4047.13 ENERGY: 2454 2581.5531 3613.5996 5565.9777 9.6499 -90552.5177 2238.9956 0.0000 0.0000 0.0000 -76542.7418 0.0000 -76542.7418 -76542.7418 0.0000 -4334.9306 -4325.3926 329585.6008 -4334.9306 -4325.3926 PRESSURE: 2455 -4411.48 -78.8331 -61.1682 -78.8331 -4518.06 21.5429 -61.1682 21.5429 -4045.18 GPRESSURE: 2455 -4412.49 -77.2205 -59.7155 -79.7995 -4515.51 19.2515 -58.8744 24.6803 -4044.71 ENERGY: 2455 2579.0506 3613.0408 5565.9636 9.7193 -90550.8638 2239.3198 0.0000 0.0000 0.0000 -76543.7697 0.0000 -76543.7697 -76543.7697 0.0000 -4324.9035 -4324.2365 329585.6008 -4324.9035 -4324.2365 PRESSURE: 2456 -4391.93 -73.068 -60.482 -73.068 -4505.83 19.2136 -60.482 19.2136 -4020.91 GPRESSURE: 2456 -4409.25 -72.5457 -58.2348 -74.0262 -4517.21 16.7884 -56.9824 22.1186 -4040.12 ENERGY: 2456 2576.1633 3612.6867 5565.9764 9.9264 -90547.6207 2240.1398 0.0000 0.0000 0.0000 -76542.7282 0.0000 -76542.7282 -76542.7282 0.0000 -4306.2246 -4322.1909 329585.6008 -4306.2246 -4322.1909 LINE MINIMIZER BRACKET: DX 0.000481078 0.000962157 DU -1.02792 1.04149 DUDX -3306.47 -1108.59 3284.68 PRESSURE: 2457 -4406.4 -77.4106 -60.9804 -77.4106 -4514.79 20.9312 -60.9804 20.9312 -4038.89 GPRESSURE: 2457 -4411.68 -76.0729 -59.3242 -78.3755 -4515.91 18.6104 -58.3782 24.0129 -4043.53 ENERGY: 2457 2578.0535 3612.8551 5565.9617 9.7631 -90550.0550 2239.5055 0.0000 0.0000 0.0000 -76543.9162 0.0000 -76543.9162 -76543.9162 0.0000 -4320.0280 -4323.7091 329585.6008 -4320.0280 -4323.7091 LINE MINIMIZER BRACKET: DX 0.000243409 0.000718748 DU -0.146453 1.18794 DUDX -1108.59 3.06376 3284.68 LINE MINIMIZER REDUCING GRADIENT FROM 5380.41 TO 5.38041 PRESSURE: 2458 -4404.36 -80.0148 -59.4264 -80.0148 -4511.57 21.7571 -59.4264 21.7571 -4038.54 GPRESSURE: 2458 -4416.17 -79.3615 -58.1983 -81.6415 -4518.32 18.9017 -57.2409 24.2908 -4046.34 ENERGY: 2458 2574.7106 3612.7138 5565.9451 9.7955 -90549.0321 2240.0208 0.0000 0.0000 0.0000 -76545.8462 0.0000 -76545.8462 -76545.8462 0.0000 -4318.1539 -4326.9407 329585.6008 -4318.1539 -4326.9407 PRESSURE: 2459 -4402.73 -82.5871 -57.8842 -82.5871 -4508.76 22.5878 -57.8842 22.5878 -4038.64 GPRESSURE: 2459 -4420.73 -82.6244 -57.0717 -84.8857 -4520.77 19.1982 -56.1113 24.5751 -4049.26 ENERGY: 2459 2572.1785 3612.8440 5565.9428 9.8496 -90548.0031 2240.5879 0.0000 0.0000 0.0000 -76546.6005 0.0000 -76546.6005 -76546.6005 0.0000 -4316.7111 -4330.2542 329585.6008 -4316.7111 -4330.2542 LDB: ============= START OF LOAD BALANCING ============== 981.746 LDB: ============== END OF LOAD BALANCING =============== 981.746 LDB: =============== DONE WITH MIGRATION ================ 981.746 PRESSURE: 2460 -4400.86 -87.8874 -54.7666 -87.8874 -4504.42 24.2411 -54.7666 24.2411 -4040.28 GPRESSURE: 2460 -4430.23 -89.3163 -54.7563 -91.5329 -4525.87 19.8001 -53.7977 25.1582 -4055.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2569.5480 3613.9189 5565.9806 10.0229 -90545.9865 2241.8783 0.0000 0.0000 0.0000 -76544.6378 0.0000 -76544.6378 -76544.6378 0.0000 -4315.1874 -4337.1878 329585.6008 -4315.1874 -4337.1878 LINE MINIMIZER BRACKET: DX 0.000467875 0.000935751 DU -0.754259 1.96264 DUDX -2875.46 -368.677 4649.9 PRESSURE: 2461 -4402.45 -83.0958 -57.5595 -83.0958 -4508.23 22.7501 -57.5595 22.7501 -4038.74 GPRESSURE: 2461 -4421.65 -83.2714 -56.8277 -85.5284 -4521.25 19.2556 -55.8682 24.6289 -4049.87 ENERGY: 2461 2571.7694 3612.9026 5565.9440 9.8630 -90547.7954 2240.7075 0.0000 0.0000 0.0000 -76546.6089 0.0000 -76546.6089 -76546.6089 0.0000 -4316.4729 -4330.9242 329585.6008 -4316.4729 -4330.9242 LINE MINIMIZER BRACKET: DX 9.35751e-05 0.000842176 DU -0.00843236 1.97107 DUDX -368.677 132.926 4649.9 PRESSURE: 2462 -4402.53 -82.942 -57.6488 -82.942 -4508.38 22.6984 -57.6488 22.6984 -4038.71 GPRESSURE: 2462 -4421.38 -83.0758 -56.8931 -85.3344 -4521.1 19.2349 -55.933 24.6091 -4049.69 ENERGY: 2462 2571.8879 3612.8840 5565.9436 9.8589 -90547.8544 2240.6716 0.0000 0.0000 0.0000 -76546.6084 0.0000 -76546.6084 -76546.6084 0.0000 -4316.5386 -4330.7210 329585.6008 -4316.5386 -4330.7210 LINE MINIMIZER BRACKET: DX 2.78842e-05 0.000842176 DU -0.000484194 1.97107 DUDX -16.5254 132.926 4649.9 PRESSURE: 2463 -4402.5 -83.0291 -57.5969 -83.0291 -4508.29 22.7277 -57.5969 22.7277 -4038.72 GPRESSURE: 2463 -4421.54 -83.1865 -56.8546 -85.4439 -4521.18 19.2467 -55.8949 24.6205 -4049.79 ENERGY: 2463 2571.8215 3612.8942 5565.9438 9.8612 -90547.8231 2240.6916 0.0000 0.0000 0.0000 -76546.6108 0.0000 -76546.6108 -76546.6108 0.0000 -4316.5036 -4330.8361 329585.6008 -4316.5036 -4330.8361 LINE MINIMIZER BRACKET: DX 1.5553e-05 1.23312e-05 DU -0.00237167 0.00188748 DUDX -16.5254 66.8442 132.926 PRESSURE: 2464 -4402.5 -83.0143 -57.6096 -83.0143 -4508.3 22.7267 -57.6096 22.7267 -4038.72 GPRESSURE: 2464 -4421.51 -83.168 -56.8651 -85.4255 -4521.17 19.2484 -55.9053 24.6223 -4049.78 ENERGY: 2464 2571.8315 3612.8927 5565.9438 9.8608 -90547.8291 2240.6886 0.0000 0.0000 0.0000 -76546.6118 0.0000 -76546.6118 -76546.6118 0.0000 -4316.5104 -4330.8201 329585.6008 -4316.5104 -4330.8201 LINE MINIMIZER BRACKET: DX 1.3183e-05 2.36996e-06 DU -0.00332358 0.000951907 DUDX -16.5254 54.1369 66.8442 PRESSURE: 2465 -4402.5 -83.0058 -57.6143 -83.0058 -4508.31 22.7248 -57.6143 22.7248 -4038.72 GPRESSURE: 2465 -4421.5 -83.1573 -56.8688 -85.4148 -4521.16 19.2476 -55.9089 24.6218 -4049.77 ENERGY: 2465 2571.8371 3612.8918 5565.9438 9.8606 -90547.8315 2240.6869 0.0000 0.0000 0.0000 -76546.6113 0.0000 -76546.6113 -76546.6113 0.0000 -4316.5131 -4330.8100 329585.6008 -4316.5131 -4330.8100 LINE MINIMIZER BRACKET: DX 1.3183e-06 2.36996e-06 DU -0.000421423 0.000951907 DUDX 47.0733 54.1369 66.8442 PRESSURE: 2466 -4402.5 -83.0143 -57.6096 -83.0143 -4508.3 22.7267 -57.6096 22.7267 -4038.72 GPRESSURE: 2466 -4421.51 -83.168 -56.8651 -85.4255 -4521.17 19.2484 -55.9053 24.6223 -4049.78 ENERGY: 2466 2571.8315 3612.8927 5565.9438 9.8608 -90547.8291 2240.6886 0.0000 0.0000 0.0000 -76546.6118 0.0000 -76546.6118 -76546.6118 0.0000 -4316.5104 -4330.8201 329585.6008 -4316.5104 -4330.8201 LINE MINIMIZER REDUCING GRADIENT FROM 5216.11 TO 5.21611 PRESSURE: 2467 -4410.71 -79.8467 -56.558 -79.8467 -4516.41 22.1063 -56.558 22.1063 -4042.8 GPRESSURE: 2467 -4421.79 -79.9281 -56.6701 -81.7761 -4522 18.0766 -55.851 22.7411 -4047.53 ENERGY: 2467 2573.3901 3613.3210 5565.8446 9.7894 -90552.3286 2241.4092 0.0000 0.0000 0.0000 -76548.5744 0.0000 -76548.5744 -76548.5744 0.0000 -4323.3065 -4330.4411 329585.6008 -4323.3065 -4330.4411 PRESSURE: 2468 -4419.32 -76.6423 -55.5067 -76.6423 -4524.91 21.5105 -55.5067 21.5105 -4047.33 GPRESSURE: 2468 -4422.15 -76.6542 -56.4736 -78.0899 -4522.87 16.9312 -55.7988 20.8907 -4045.41 ENERGY: 2468 2575.5566 3613.9553 5565.7545 9.7253 -90556.8494 2242.1742 0.0000 0.0000 0.0000 -76549.6836 0.0000 -76549.6836 -76549.6836 0.0000 -4330.5202 -4330.1440 329585.6008 -4330.5202 -4330.1440 PRESSURE: 2469 -4437.68 -70.252 -53.2921 -70.252 -4542.98 20.3157 -53.2921 20.3157 -4057.5 GPRESSURE: 2469 -4423.02 -70.1598 -55.9728 -70.7599 -4524.65 14.6415 -55.5891 17.1866 -4041.25 ENERGY: 2469 2581.7135 3615.8421 5565.6015 9.6190 -90565.8285 2243.8389 0.0000 0.0000 0.0000 -76549.2135 0.0000 -76549.2135 -76549.2135 0.0000 -4346.0518 -4329.6381 329585.6008 -4346.0518 -4329.6381 LINE MINIMIZER BRACKET: DX 0.000460822 0.000921643 DU -1.10921 0.470016 DUDX -3313.18 -1409.31 2402.03 PRESSURE: 2470 -4425.97 -74.2869 -54.6935 -74.2869 -4531.41 21.0739 -54.6935 21.0739 -4050.92 GPRESSURE: 2470 -4422.52 -74.2579 -56.2893 -75.3847 -4523.55 16.0899 -55.7203 19.5285 -4043.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2577.5345 3614.5522 5565.6941 9.6829 -90560.1937 2242.7645 0.0000 0.0000 0.0000 -76549.9655 0.0000 -76549.9655 -76549.9655 0.0000 -4336.0961 -4329.9887 329585.6008 -4336.0961 -4329.9887 LINE MINIMIZER BRACKET: DX 0.000338376 0.000583267 DU -0.281956 0.751973 DUDX -1409.31 -10.6382 2402.03 PRESSURE: 2471 -4427.15 -73.8599 -54.5391 -73.8599 -4532.56 21.0027 -54.5391 21.0027 -4051.55 GPRESSURE: 2471 -4422.6 -73.8236 -56.2438 -74.8981 -4523.68 15.9481 -55.6937 19.2991 -4043.63 ENERGY: 2471 2577.9085 3614.6663 5565.6842 9.6760 -90560.7767 2242.8686 0.0000 0.0000 0.0000 -76549.9730 0.0000 -76549.9730 -76549.9730 0.0000 -4337.0863 -4329.9729 329585.6008 -4337.0863 -4329.9729 LINE MINIMIZER BRACKET: DX 5.83267e-05 0.000524941 DU -0.007471 0.759444 DUDX -10.6382 230.514 2402.03 PRESSURE: 2472 -4426.77 -73.9895 -54.5813 -73.9895 -4532.18 21.0242 -54.5813 21.0242 -4051.35 GPRESSURE: 2472 -4422.58 -73.9555 -56.2511 -75.0472 -4523.63 15.9928 -55.6947 19.3721 -4043.72 ENERGY: 2472 2577.7873 3614.6293 5565.6873 9.6782 -90560.5865 2242.8351 0.0000 0.0000 0.0000 -76549.9693 0.0000 -76549.9693 -76549.9693 0.0000 -4336.7641 -4329.9746 329585.6008 -4336.7641 -4329.9746 LINE MINIMIZER BRACKET: DX 1.87465e-05 0.000524941 DU -0.00366776 0.759444 DUDX 153.011 230.514 2402.03 PRESSURE: 2473 -4427.15 -73.8599 -54.5391 -73.8599 -4532.56 21.0027 -54.5391 21.0027 -4051.55 GPRESSURE: 2473 -4422.6 -73.8236 -56.2438 -74.8981 -4523.68 15.9481 -55.6937 19.2991 -4043.63 ENERGY: 2473 2577.9085 3614.6663 5565.6842 9.6760 -90560.7767 2242.8686 0.0000 0.0000 0.0000 -76549.9730 0.0000 -76549.9730 -76549.9730 0.0000 -4337.0863 -4329.9729 329585.6008 -4337.0863 -4329.9729 LINE MINIMIZER REDUCING GRADIENT FROM 6045.31 TO 6.04531 PRESSURE: 2474 -4437.01 -76.4006 -55.7357 -76.4006 -4539.16 22.9947 -55.7357 22.9947 -4059.31 GPRESSURE: 2474 -4424.9 -75.5209 -58.2265 -75.7238 -4524.93 18.5984 -57.3345 21.6541 -4047.51 ENERGY: 2474 2579.6574 3614.9641 5565.5331 9.5842 -90565.4413 2243.7365 0.0000 0.0000 0.0000 -76551.9659 0.0000 -76551.9659 -76551.9659 0.0000 -4345.1617 -4332.4455 329585.6008 -4345.1617 -4332.4455 PRESSURE: 2475 -4447.49 -78.8882 -56.8429 -78.8882 -4546.28 24.9712 -56.8429 24.9712 -4067.68 GPRESSURE: 2475 -4427.43 -77.1678 -60.108 -76.4964 -4526.28 21.2282 -58.8846 23.9861 -4051.6 ENERGY: 2475 2581.9679 3615.5029 5565.3927 9.5057 -90570.2136 2244.6545 0.0000 0.0000 0.0000 -76553.1899 0.0000 -76553.1899 -76553.1899 0.0000 -4353.8154 -4335.1046 329585.6008 -4353.8154 -4335.1046 PRESSURE: 2476 -4469.43 -83.9681 -59.0778 -83.9681 -4561.84 28.8302 -59.0778 28.8302 -4085.58 GPRESSURE: 2476 -4432.34 -80.5754 -63.8743 -78.1374 -4529.08 26.3937 -61.9948 28.5629 -4059.82 ENERGY: 2476 2588.2754 3617.3037 5565.1437 9.3887 -90579.5937 2246.6421 0.0000 0.0000 0.0000 -76552.8401 0.0000 -76552.8401 -76552.8401 0.0000 -4372.2831 -4340.4151 329585.6008 -4372.2831 -4340.4151 LINE MINIMIZER BRACKET: DX 0.000412556 0.000825111 DU -1.22401 0.34979 DUDX -3911.51 -1776.57 2501.28 PRESSURE: 2477 -4456.08 -80.8928 -57.7573 -80.8928 -4552.33 26.5471 -57.7573 26.5471 -4074.63 GPRESSURE: 2477 -4429.33 -78.4957 -61.6431 -77.115 -4527.38 23.332 -60.153 25.8522 -4054.83 ENERGY: 2477 2584.2433 3616.1138 5565.2871 9.4520 -90573.9651 2245.4323 0.0000 0.0000 0.0000 -76553.4366 0.0000 -76553.4366 -76553.4366 0.0000 -4361.0122 -4337.1790 329585.6008 -4361.0122 -4337.1790 LINE MINIMIZER BRACKET: DX 0.000333076 0.000492035 DU -0.24671 0.596499 DUDX -1776.57 -50.892 2501.28 PRESSURE: 2478 -4457.38 -81.203 -57.8978 -81.203 -4553.26 26.7725 -57.8978 26.7725 -4075.71 GPRESSURE: 2478 -4429.61 -78.706 -61.8744 -77.2197 -4527.55 23.6355 -60.3464 26.1205 -4055.34 ENERGY: 2478 2584.6105 3616.2173 5565.2721 9.4448 -90574.5306 2245.5500 0.0000 0.0000 0.0000 -76553.4358 0.0000 -76553.4358 -76553.4358 0.0000 -4362.1135 -4337.5016 329585.6008 -4362.1135 -4337.5016 LINE MINIMIZER BRACKET: DX 0.000333076 4.92035e-05 DU -0.24671 0.000787422 DUDX -1776.57 -50.892 204.076 PRESSURE: 2479 -4456.57 -81.0125 -57.8115 -81.0125 -4552.69 26.6301 -57.8115 26.6301 -4075.05 GPRESSURE: 2479 -4429.44 -78.5772 -61.7314 -77.1568 -4527.45 23.4448 -60.2271 25.9508 -4055.04 ENERGY: 2479 2584.3820 3616.1527 5565.2814 9.4493 -90574.1863 2245.4770 0.0000 0.0000 0.0000 -76553.4438 0.0000 -76553.4438 -76553.4438 0.0000 -4361.4374 -4337.3088 329585.6008 -4361.4374 -4337.3088 LDB: ============= START OF LOAD BALANCING ============== 989.366 LDB: ============== END OF LOAD BALANCING =============== 989.366 LDB: =============== DONE WITH MIGRATION ================ 989.366 LINE MINIMIZER BRACKET: DX 1.87163e-05 3.04872e-05 DU -0.00719714 0.00798457 DUDX -50.892 46.1032 204.076 PRESSURE: 2480 -4456.52 -81.0006 -57.8083 -81.0006 -4552.65 26.6216 -57.8083 26.6216 -4075.01 GPRESSURE: 2480 -4429.42 -78.5694 -61.7248 -77.1527 -4527.45 23.4333 -60.2216 25.9409 -4055.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2584.3681 3616.1488 5565.2820 9.4495 -90574.1633 2245.4725 0.0000 0.0000 0.0000 -76553.4424 0.0000 -76553.4424 -76553.4424 0.0000 -4361.3939 -4337.2950 329585.6008 -4361.3939 -4337.2950 LINE MINIMIZER BRACKET: DX 1.87163e-06 3.04872e-05 DU -0.00143558 0.00798457 DUDX 36.4099 46.1032 204.076 PRESSURE: 2481 -4456.57 -81.0125 -57.8115 -81.0125 -4552.69 26.6301 -57.8115 26.6301 -4075.05 GPRESSURE: 2481 -4429.44 -78.5772 -61.7314 -77.1568 -4527.45 23.4448 -60.2271 25.9508 -4055.04 ENERGY: 2481 2584.3820 3616.1527 5565.2814 9.4493 -90574.1863 2245.4770 0.0000 0.0000 0.0000 -76553.4438 0.0000 -76553.4438 -76553.4438 0.0000 -4361.4374 -4337.3088 329585.6008 -4361.4374 -4337.3088 LINE MINIMIZER REDUCING GRADIENT FROM 4978.14 TO 4.97814 PRESSURE: 2482 -4440.01 -79.7457 -57.603 -79.7457 -4537.9 24.5747 -57.603 24.5747 -4063.72 GPRESSURE: 2482 -4423.19 -76.9407 -61.0954 -76.3575 -4522.67 21.7972 -59.5382 24.841 -4052.98 ENERGY: 2482 2580.7924 3615.1182 5565.1897 9.4392 -90571.6533 2245.8511 0.0000 0.0000 0.0000 -76555.2627 0.0000 -76555.2627 -76555.2627 0.0000 -4347.2115 -4332.9498 329585.6008 -4347.2115 -4332.9498 PRESSURE: 2483 -4423.76 -78.4888 -57.411 -78.4888 -4523.57 22.5414 -57.411 22.5414 -4052.75 GPRESSURE: 2483 -4416.94 -75.3252 -60.4718 -75.5798 -4518 20.1687 -58.8625 23.7463 -4050.98 ENERGY: 2483 2577.8151 3614.2890 5565.1088 9.4443 -90569.1062 2246.2600 0.0000 0.0000 0.0000 -76556.1891 0.0000 -76556.1891 -76556.1891 0.0000 -4333.3581 -4328.6405 329585.6008 -4333.3581 -4328.6405 PRESSURE: 2484 -4392.56 -75.9944 -57.0382 -75.9944 -4496.2 18.5078 -57.0382 18.5078 -4031.85 GPRESSURE: 2484 -4404.85 -72.1594 -59.2248 -74.0771 -4508.9 16.9305 -57.5182 21.5969 -4047.12 ENERGY: 2484 2573.6963 3613.2458 5564.9793 9.5000 -90564.0571 2247.1828 0.0000 0.0000 0.0000 -76555.4529 0.0000 -76555.4529 -76555.4529 0.0000 -4306.8709 -4320.2876 329585.6008 -4306.8709 -4320.2876 LINE MINIMIZER BRACKET: DX 0.000455303 0.000910606 DU -0.926428 0.736204 DUDX -3041.89 -1105.6 2766.04 PRESSURE: 2485 -4414.56 -77.7722 -57.305 -77.7722 -4515.46 21.3685 -57.305 21.3685 -4046.54 GPRESSURE: 2485 -4413.39 -74.4087 -60.1158 -75.1458 -4515.31 19.226 -58.4753 23.1181 -4049.82 ENERGY: 2485 2576.3742 3613.9034 5565.0669 9.4541 -90567.6241 2246.5121 0.0000 0.0000 0.0000 -76556.3133 0.0000 -76556.3133 -76556.3133 0.0000 -4325.5208 -4326.1724 329585.6008 -4325.5208 -4326.1724 LINE MINIMIZER BRACKET: DX 0.00026299 0.000647616 DU -0.124241 0.860445 DUDX -1105.6 12.6207 2766.04 PRESSURE: 2486 -4415.49 -77.8344 -57.3149 -77.8344 -4516.27 21.4804 -57.3149 21.4804 -4047.15 GPRESSURE: 2486 -4413.76 -74.4905 -60.1508 -75.1798 -4515.59 19.3141 -58.5134 23.1759 -4049.93 ENERGY: 2486 2576.5091 3613.9389 5565.0710 9.4529 -90567.7788 2246.4863 0.0000 0.0000 0.0000 -76556.3206 0.0000 -76556.3206 -76556.3206 0.0000 -4326.3063 -4326.4253 329585.6008 -4326.3063 -4326.4253 LINE MINIMIZER BRACKET: DX 0.000236691 2.6299e-05 DU -0.131491 0.00725041 DUDX -1105.6 -99.1778 12.6207 PRESSURE: 2487 -4415.38 -77.823 -57.3181 -77.823 -4516.17 21.4672 -57.3181 21.4672 -4047.08 GPRESSURE: 2487 -4413.72 -74.4764 -60.1509 -75.1721 -4515.55 19.304 -58.513 23.1698 -4049.92 ENERGY: 2487 2576.4911 3613.9342 5565.0704 9.4531 -90567.7621 2246.4897 0.0000 0.0000 0.0000 -76556.3236 0.0000 -76556.3236 -76556.3236 0.0000 -4326.2067 -4326.3962 329585.6008 -4326.2067 -4326.3962 LINE MINIMIZER BRACKET: DX 3.47891e-06 2.28201e-05 DU -0.0029632 0.0102136 DUDX -99.1778 -84.3858 12.6207 PRESSURE: 2488 -4415.29 -77.8182 -57.312 -77.8182 -4516.09 21.4588 -57.312 21.4588 -4047.01 GPRESSURE: 2488 -4413.67 -74.4699 -60.1426 -75.1698 -4515.53 19.2978 -58.5043 23.166 -4049.9 ENERGY: 2488 2576.4794 3613.9311 5565.0701 9.4532 -90567.7425 2246.4920 0.0000 0.0000 0.0000 -76556.3169 0.0000 -76556.3169 -76556.3169 0.0000 -4326.1313 -4326.3671 329585.6008 -4326.1313 -4326.3671 LINE MINIMIZER BRACKET: DX 3.47891e-06 2.28201e-06 DU -0.0029632 0.00665237 DUDX -99.1778 -84.3858 -74.6769 PRESSURE: 2489 -4415.38 -77.823 -57.3181 -77.823 -4516.17 21.4672 -57.3181 21.4672 -4047.08 GPRESSURE: 2489 -4413.72 -74.4764 -60.1509 -75.1721 -4515.55 19.304 -58.513 23.1698 -4049.92 ENERGY: 2489 2576.4911 3613.9342 5565.0704 9.4531 -90567.7621 2246.4897 0.0000 0.0000 0.0000 -76556.3236 0.0000 -76556.3236 -76556.3236 0.0000 -4326.2067 -4326.3962 329585.6008 -4326.2067 -4326.3962 LINE MINIMIZER REDUCING GRADIENT FROM 5188.66 TO 5.18866 PRESSURE: 2490 -4411.25 -79.8585 -57.2065 -79.8585 -4510.5 21.7306 -57.2065 21.7306 -4037.42 GPRESSURE: 2490 -4417.88 -76.7951 -59.7387 -78.8277 -4515.56 20.0099 -57.9976 23.749 -4046.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2574.4741 3613.1962 5564.9931 9.4740 -90567.2414 2247.0319 0.0000 0.0000 0.0000 -76558.0721 0.0000 -76558.0721 -76558.0721 0.0000 -4319.7214 -4326.5301 329585.6008 -4319.7214 -4326.5301 PRESSURE: 2491 -4407.57 -81.8938 -57.0801 -81.8938 -4505.35 21.9915 -57.0801 21.9915 -4028.15 GPRESSURE: 2491 -4422.18 -79.1136 -59.3101 -82.4854 -4515.76 20.7081 -57.4676 24.3212 -4042.49 ENERGY: 2491 2573.1811 3612.6851 5564.9240 9.5040 -90566.7661 2247.6056 0.0000 0.0000 0.0000 -76558.8664 0.0000 -76558.8664 -76558.8664 0.0000 -4313.6885 -4326.8114 329585.6008 -4313.6885 -4326.8114 PRESSURE: 2492 -4401.27 -86.0617 -56.7645 -86.0617 -4496.04 22.5612 -56.7645 22.5612 -4010.72 GPRESSURE: 2492 -4430.94 -83.8671 -58.4015 -89.9124 -4516.16 22.1348 -56.3509 25.4865 -4035.4 ENERGY: 2492 2572.7655 3612.3435 5564.8100 9.5915 -90565.6920 2248.8486 0.0000 0.0000 0.0000 -76557.3328 0.0000 -76557.3328 -76557.3328 0.0000 -4302.6746 -4327.5028 329585.6008 -4302.6746 -4327.5028 LINE MINIMIZER BRACKET: DX 0.000436235 0.00087247 DU -0.79425 1.53355 DUDX -2889.39 -590.479 4006.62 PRESSURE: 2493 -4406.71 -82.392 -57.0541 -82.392 -4504.04 22.0425 -57.0541 22.0425 -4025.86 GPRESSURE: 2493 -4423.28 -79.6838 -59.21 -83.3922 -4515.75 20.8688 -57.3384 24.4495 -4041.57 ENERGY: 2493 2572.9698 3612.5923 5564.9079 9.5130 -90566.6204 2247.7549 0.0000 0.0000 0.0000 -76558.8826 0.0000 -76558.8826 -76558.8826 0.0000 -4312.2035 -4326.8659 329585.6008 -4312.2035 -4326.8659 LINE MINIMIZER BRACKET: DX 0.000109696 0.000762774 DU -0.0162283 1.54978 DUDX -590.479 -12.4757 4006.62 PRESSURE: 2494 -4406.13 -82.7516 -57.0033 -82.7516 -4503.18 22.0648 -57.0033 22.0648 -4024.28 GPRESSURE: 2494 -4424.06 -80.0942 -59.1071 -84.037 -4515.77 20.9654 -57.2161 24.5231 -4040.93 ENERGY: 2494 2572.8498 3612.5362 5564.8970 9.5196 -90566.5283 2247.8599 0.0000 0.0000 0.0000 -76558.8658 0.0000 -76558.8658 -76558.8658 0.0000 -4311.1965 -4326.9188 329585.6008 -4311.1965 -4326.9188 LINE MINIMIZER BRACKET: DX 0.000109696 7.62774e-05 DU -0.0162283 0.0167645 DUDX -590.479 -12.4757 389.438 PRESSURE: 2495 -4406.66 -82.4291 -57.052 -82.4291 -4503.96 22.0422 -57.052 22.0422 -4025.7 GPRESSURE: 2495 -4423.37 -79.7265 -59.2028 -83.4584 -4515.76 20.8757 -57.329 24.454 -4041.51 ENERGY: 2495 2572.9568 3612.5863 5564.9068 9.5137 -90566.6152 2247.7653 0.0000 0.0000 0.0000 -76558.8863 0.0000 -76558.8863 -76558.8863 0.0000 -4312.1069 -4326.8758 329585.6008 -4312.1069 -4326.8758 LINE MINIMIZER BRACKET: DX 7.62774e-06 6.86497e-05 DU -0.00365738 0.0204218 DUDX -12.4757 27.7068 389.438 PRESSURE: 2496 -4406.66 -82.4254 -57.0524 -82.4254 -4503.97 22.0417 -57.0524 22.0417 -4025.72 GPRESSURE: 2496 -4423.36 -79.7224 -59.2038 -83.4519 -4515.76 20.8745 -57.3302 24.453 -4041.51 ENERGY: 2496 2572.9581 3612.5869 5564.9069 9.5136 -90566.6162 2247.7643 0.0000 0.0000 0.0000 -76558.8864 0.0000 -76558.8864 -76558.8864 0.0000 -4312.1172 -4326.8754 329585.6008 -4312.1172 -4326.8754 LINE MINIMIZER BRACKET: DX 6.86497e-06 7.62774e-07 DU -0.00383596 0.000178586 DUDX -12.4757 23.6874 27.7068 PRESSURE: 2497 -4406.68 -82.4214 -57.0525 -82.4214 -4503.98 22.0423 -57.0525 22.0423 -4025.73 GPRESSURE: 2497 -4423.36 -79.7178 -59.2045 -83.4453 -4515.76 20.8745 -57.3311 24.4532 -4041.52 ENERGY: 2497 2572.9592 3612.5874 5564.9070 9.5136 -90566.6192 2247.7634 0.0000 0.0000 0.0000 -76558.8887 0.0000 -76558.8887 -76558.8887 0.0000 -4312.1289 -4326.8774 329585.6008 -4312.1289 -4326.8774 LINE MINIMIZER BRACKET: DX 6.17847e-06 6.86497e-07 DU -0.00607901 0.00224305 DUDX -12.4757 20.0728 23.6874 PRESSURE: 2498 -4406.68 -82.4179 -57.0535 -82.4179 -4503.99 22.0438 -57.0535 22.0438 -4025.75 GPRESSURE: 2498 -4423.35 -79.7138 -59.2058 -83.4393 -4515.76 20.8753 -57.3327 24.4544 -4041.52 ENERGY: 2498 2572.9603 3612.5879 5564.9070 9.5135 -90566.6211 2247.7625 0.0000 0.0000 0.0000 -76558.8898 0.0000 -76558.8898 -76558.8898 0.0000 -4312.1384 -4326.8783 329585.6008 -4312.1384 -4326.8783 LINE MINIMIZER BRACKET: DX 5.56062e-06 6.17847e-07 DU -0.00720907 0.00113006 DUDX -12.4757 16.8212 20.0728 PRESSURE: 2499 -4406.68 -82.4157 -57.0544 -82.4157 -4503.99 22.0435 -57.0544 22.0435 -4025.76 GPRESSURE: 2499 -4423.34 -79.7111 -59.2072 -83.4351 -4515.76 20.8745 -57.3342 24.4537 -4041.53 ENERGY: 2499 2572.9612 3612.5884 5564.9071 9.5135 -90566.6205 2247.7617 0.0000 0.0000 0.0000 -76558.8886 0.0000 -76558.8886 -76558.8886 0.0000 -4312.1444 -4326.8765 329585.6008 -4312.1444 -4326.8765 LINE MINIMIZER BRACKET: DX 5.56062e-07 6.17847e-07 DU -0.00119004 0.00113006 DUDX 13.8973 16.8212 20.0728 PRESSURE: 2500 -4406.68 -82.4179 -57.0535 -82.4179 -4503.99 22.0438 -57.0535 22.0438 -4025.75 GPRESSURE: 2500 -4423.35 -79.7138 -59.2058 -83.4393 -4515.76 20.8753 -57.3327 24.4544 -4041.52 TIMING: 2500 CPU: 972.604, 0.381185/step Wall: 972.604, 0.381185/step, 0.158827 hours remaining, 2553.117188 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 2572.9603 3612.5879 5564.9070 9.5135 -90566.6211 2247.7625 0.0000 0.0000 0.0000 -76558.8898 0.0000 -76558.8898 -76558.8898 0.0000 -4312.1384 -4326.8783 329585.6008 -4312.1384 -4326.8783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER REDUCING GRADIENT FROM 5633.01 TO 5.63301 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 0.004 seconds, 2553.117 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4407.02 -81.1403 -59.3765 -81.1403 -4505.76 23.8329 -59.3765 23.8329 -4029.22 GPRESSURE: 2501 -4420.32 -78.6048 -61.0925 -82.8914 -4512.5 23.0777 -58.917 26.1753 -4038.74 ENERGY: 2501 2574.8518 3612.2984 5564.8297 9.4979 -90570.4479 2248.2467 0.0000 0.0000 0.0000 -76560.7234 0.0000 -76560.7234 -76560.7234 0.0000 -4313.9986 -4323.8542 329585.6008 -4313.9986 -4323.8542 PRESSURE: 2502 -4407.84 -79.8368 -61.7167 -79.8368 -4508.06 25.7118 -61.7167 25.7118 -4033.14 GPRESSURE: 2502 -4417.44 -77.4824 -62.9935 -82.3266 -4509.41 25.3624 -60.5112 27.9809 -4036.07 ENERGY: 2502 2577.3045 3612.2267 5564.7615 9.4904 -90574.3452 2248.7629 0.0000 0.0000 0.0000 -76561.7991 0.0000 -76561.7991 -76561.7991 0.0000 -4316.3455 -4320.9743 329585.6008 -4316.3455 -4320.9743 PRESSURE: 2503 -4410.66 -77.3009 -66.3052 -77.3009 -4513.92 29.3839 -66.3052 29.3839 -4041.87 GPRESSURE: 2503 -4411.86 -75.3366 -66.6758 -81.3008 -4503.37 29.7963 -63.5962 31.4563 -4030.7 ENERGY: 2503 2583.8947 3612.7366 5564.6521 9.4996 -90582.0513 2249.8922 0.0000 0.0000 0.0000 -76561.3760 0.0000 -76561.3760 -76561.3760 0.0000 -4322.1495 -4315.3092 329585.6008 -4322.1495 -4315.3092 LINE MINIMIZER BRACKET: DX 0.000406649 0.000813299 DU -1.07572 0.423115 DUDX -3591.06 -1548.46 2540.63 PRESSURE: 2504 -4408.66 -78.8868 -63.4477 -78.8868 -4510.03 27.0838 -63.4477 27.0838 -4036.23 GPRESSURE: 2504 -4415.28 -76.674 -64.3877 -81.9393 -4507.1 27.0273 -61.6855 29.286 -4034.03 ENERGY: 2504 2579.5078 3612.3156 5564.7163 9.4901 -90577.2122 2249.1704 0.0000 0.0000 0.0000 -76562.0119 0.0000 -76562.0119 -76562.0119 0.0000 -4318.3083 -4318.8045 329585.6008 -4318.3083 -4318.8045 LINE MINIMIZER BRACKET: DX 0.000304384 0.000508915 DU -0.212836 0.635952 DUDX -1548.46 -18.4837 2540.63 PRESSURE: 2505 -4408.83 -78.7047 -63.7365 -78.7047 -4510.38 27.3108 -63.7365 27.3108 -4036.77 GPRESSURE: 2505 -4414.93 -76.5159 -64.62 -81.8515 -4506.72 27.3021 -61.8801 29.5002 -4033.7 ENERGY: 2505 2579.9069 3612.3423 5564.7093 9.4905 -90577.6935 2249.2403 0.0000 0.0000 0.0000 -76562.0042 0.0000 -76562.0042 -76562.0042 0.0000 -4318.6609 -4318.4476 329585.6008 -4318.6609 -4318.4476 LINE MINIMIZER BRACKET: DX 0.000304384 5.08915e-05 DU -0.212836 0.00769099 DUDX -1548.46 -18.4837 237.33 PRESSURE: 2506 -4408.68 -78.8643 -63.4688 -78.8643 -4510.05 27.1086 -63.4688 27.1086 -4036.28 GPRESSURE: 2506 -4415.25 -76.6536 -64.4037 -81.926 -4507.05 27.0569 -61.6971 29.3093 -4033.99 ENERGY: 2506 2579.5473 3612.3181 5564.7156 9.4901 -90577.2573 2249.1774 0.0000 0.0000 0.0000 -76562.0088 0.0000 -76562.0088 -76562.0088 0.0000 -4318.3397 -4318.7653 329585.6008 -4318.3397 -4318.7653 LINE MINIMIZER BRACKET: DX 0.000304384 5.08915e-06 DU -0.212836 0.00314143 DUDX -1548.46 -18.4837 7.1113 PRESSURE: 2507 -4408.66 -78.8841 -63.4494 -78.8841 -4510.03 27.0877 -63.4494 27.0877 -4036.24 GPRESSURE: 2507 -4415.28 -76.6715 -64.3888 -81.9377 -4507.09 27.0316 -61.6864 29.2899 -4034.03 ENERGY: 2507 2579.5117 3612.3158 5564.7163 9.4901 -90577.2159 2249.1711 0.0000 0.0000 0.0000 -76562.0108 0.0000 -76562.0108 -76562.0108 0.0000 -4318.3104 -4318.7997 329585.6008 -4318.3104 -4318.7997 LINE MINIMIZER BRACKET: DX 0.000304384 5.08915e-07 DU -0.212836 0.00111654 DUDX -1548.46 -18.4837 -15.9267 PRESSURE: 2508 -4408.66 -78.8868 -63.4477 -78.8868 -4510.03 27.0838 -63.4477 27.0838 -4036.23 GPRESSURE: 2508 -4415.28 -76.674 -64.3877 -81.9393 -4507.1 27.0273 -61.6855 29.286 -4034.03 ENERGY: 2508 2579.5078 3612.3156 5564.7163 9.4901 -90577.2122 2249.1704 0.0000 0.0000 0.0000 -76562.0119 0.0000 -76562.0119 -76562.0119 0.0000 -4318.3083 -4318.8045 329585.6008 -4318.3083 -4318.8045 LINE MINIMIZER REDUCING GRADIENT FROM 4992.88 TO 4.99288 PRESSURE: 2509 -4415.3 -80.382 -61.4155 -80.382 -4516.17 26.1445 -61.4155 26.1445 -4040.4 GPRESSURE: 2509 -4416.84 -77.4418 -61.687 -83.1049 -4510.24 25.8501 -59.6129 28.0616 -4032.94 ENERGY: 2509 2581.1142 3612.4550 5564.7256 9.4486 -90581.1665 2249.5943 0.0000 0.0000 0.0000 -76563.8289 0.0000 -76563.8289 -76563.8289 0.0000 -4323.9533 -4320.0062 329585.6008 -4323.9533 -4320.0062 PRESSURE: 2510 -4422.32 -81.9263 -59.4377 -81.9263 -4522.65 25.2293 -59.4377 25.2293 -4044.94 GPRESSURE: 2510 -4418.49 -78.2547 -59.0344 -84.3242 -4513.39 24.6901 -57.5915 26.8556 -4031.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2583.1511 3612.7418 5564.7427 9.4206 -90585.1434 2250.0463 0.0000 0.0000 0.0000 -76565.0411 0.0000 -76565.0411 -76565.0411 0.0000 -4329.9685 -4321.2757 329585.6008 -4329.9685 -4321.2757 PRESSURE: 2511 -4437.38 -85.0335 -55.4195 -85.0335 -4536.62 23.394 -55.4195 23.394 -4055.01 GPRESSURE: 2511 -4421.92 -79.9125 -53.6614 -86.7846 -4519.71 22.3464 -53.4819 24.4203 -4030.12 ENERGY: 2511 2588.5178 3613.7575 5564.8004 9.4051 -90593.0752 2251.0353 0.0000 0.0000 0.0000 -76565.5591 0.0000 -76565.5591 -76565.5591 0.0000 -4343.0032 -4323.9180 329585.6008 -4343.0032 -4323.9180 PRESSURE: 2512 -4471.48 -91.3435 -47.5603 -91.3435 -4568.91 20.0735 -47.5603 20.0735 -4078.61 GPRESSURE: 2512 -4429.17 -83.3359 -43.0757 -91.8366 -4532.79 17.9413 -45.394 19.8396 -4026.58 ENERGY: 2512 2604.4365 3617.5571 5565.0089 9.5362 -90608.7776 2253.3575 0.0000 0.0000 0.0000 -76558.8814 0.0000 -76558.8814 -76558.8814 0.0000 -4373.0021 -4329.5129 329585.6008 -4373.0021 -4329.5129 LINE MINIMIZER BRACKET: DX 0.000851275 0.00170255 DU -0.518 6.67765 DUDX -2038.58 919.711 6854.24 PRESSURE: 2513 -4432.75 -84.0704 -56.6327 -84.0704 -4532.28 23.9339 -56.6327 23.9339 -4051.82 GPRESSURE: 2513 -4420.91 -79.3863 -55.282 -86.0152 -4517.81 23.0409 -54.7236 25.1439 -4030.63 ENERGY: 2513 2586.7214 3613.3898 5564.7798 9.4041 -90590.7010 2250.7257 0.0000 0.0000 0.0000 -76565.6801 0.0000 -76565.6801 -76565.6801 0.0000 -4338.9511 -4323.1190 329585.6008 -4338.9511 -4323.1190 LINE MINIMIZER BRACKET: DX 0.000595117 0.000256158 DU -0.639049 0.121049 DUDX -2038.58 29.0684 919.711 PRESSURE: 2514 -4431.7 -83.8596 -56.9062 -83.8596 -4531.31 24.0761 -56.9062 24.0761 -4051.12 GPRESSURE: 2514 -4420.69 -79.2767 -55.6497 -85.8487 -4517.39 23.2198 -55.0044 25.3283 -4030.77 ENERGY: 2514 2586.3265 3613.3121 5564.7754 9.4045 -90590.1621 2250.6553 0.0000 0.0000 0.0000 -76565.6884 0.0000 -76565.6884 -76565.6884 0.0000 -4338.0424 -4322.9513 329585.6008 -4338.0424 -4322.9513 LINE MINIMIZER BRACKET: DX 0.000535605 5.95117e-05 DU -0.647338 0.00828963 DUDX -2038.58 -177.773 29.0684 PRESSURE: 2515 -4431.99 -83.9214 -56.8223 -83.9214 -4531.58 24.0415 -56.8223 24.0415 -4051.33 GPRESSURE: 2515 -4420.76 -79.3104 -55.5396 -85.8981 -4517.5 23.175 -54.9189 25.2816 -4030.74 ENERGY: 2515 2586.4363 3613.3336 5564.7766 9.4044 -90590.3152 2250.6750 0.0000 0.0000 0.0000 -76565.6893 0.0000 -76565.6893 -76565.6893 0.0000 -4338.2988 -4323.0007 329585.6008 -4338.2988 -4323.0007 LINE MINIMIZER BRACKET: DX 1.66835e-05 4.28282e-05 DU -0.000896134 0.00918576 DUDX -177.773 -119.797 29.0684 PRESSURE: 2516 -4432.12 -83.9473 -56.7905 -83.9473 -4531.7 24.0145 -56.7905 24.0145 -4051.4 GPRESSURE: 2516 -4420.78 -79.3232 -55.4955 -85.9181 -4517.56 23.1432 -54.8865 25.2493 -4030.71 ENERGY: 2516 2586.4871 3613.3436 5564.7772 9.4043 -90590.3789 2250.6840 0.0000 0.0000 0.0000 -76565.6828 0.0000 -76565.6828 -76565.6828 0.0000 -4338.4091 -4323.0156 329585.6008 -4338.4091 -4323.0156 LINE MINIMIZER BRACKET: DX 1.66835e-05 7.67432e-06 DU -0.000896134 0.00652793 DUDX -177.773 -119.797 -93.1271 PRESSURE: 2517 -4431.99 -83.9214 -56.8223 -83.9214 -4531.58 24.0415 -56.8223 24.0415 -4051.33 GPRESSURE: 2517 -4420.76 -79.3104 -55.5396 -85.8981 -4517.5 23.175 -54.9189 25.2816 -4030.74 ENERGY: 2517 2586.4363 3613.3336 5564.7766 9.4044 -90590.3152 2250.6750 0.0000 0.0000 0.0000 -76565.6893 0.0000 -76565.6893 -76565.6893 0.0000 -4338.2988 -4323.0007 329585.6008 -4338.2988 -4323.0007 LINE MINIMIZER REDUCING GRADIENT FROM 4992.32 TO 4.99232 PRESSURE: 2518 -4416.93 -81.7294 -58.1336 -81.7294 -4514.9 23.9534 -58.1336 23.9534 -4034.04 GPRESSURE: 2518 -4418.22 -76.4406 -55.9084 -83.8661 -4515.26 24.5206 -56.4754 24.9144 -4028.29 ENERGY: 2518 2580.9241 3611.6267 5564.6042 9.3836 -90586.2605 2251.2643 0.0000 0.0000 0.0000 -76568.4575 0.0000 -76568.4575 -76568.4575 0.0000 -4321.9597 -4320.5874 329585.6008 -4321.9597 -4320.5874 PRESSURE: 2519 -4403.22 -79.5306 -59.458 -79.5306 -4499.61 24.0309 -59.458 24.0309 -4017.84 GPRESSURE: 2519 -4415.91 -73.581 -56.2508 -81.8495 -4513.15 25.9992 -58.0188 24.6911 -4025.83 ENERGY: 2519 2577.3771 3610.5899 5564.4672 9.4154 -90582.1093 2251.9671 0.0000 0.0000 0.0000 -76568.2925 0.0000 -76568.2925 -76568.2925 0.0000 -4306.8901 -4318.2956 329585.6008 -4306.8901 -4318.2956 LINE MINIMIZER BRACKET: DX 0.000836778 0.000836778 DU -2.76818 0.164957 DUDX -4992.32 -1600.67 1791.42 PRESSURE: 2520 -4410.7 -80.746 -58.7146 -80.746 -4507.95 23.9633 -58.7146 23.9633 -4026.7 GPRESSURE: 2520 -4417.19 -75.1599 -56.0584 -82.9617 -4514.33 25.1545 -57.1575 24.7933 -4027.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2579.1025 3611.0824 5564.5387 9.3913 -90584.4431 2251.5631 0.0000 0.0000 0.0000 -76568.7651 0.0000 -76568.7651 -76568.7651 0.0000 -4315.1164 -4319.5726 329585.6008 -4315.1164 -4319.5726 LINE MINIMIZER BRACKET: DX 0.000372512 0.000464266 DU -0.307578 0.472534 DUDX -1600.67 -90.7234 1791.42 PRESSURE: 2521 -4409.92 -80.6214 -58.7839 -80.6214 -4507.09 23.9556 -58.7839 23.9556 -4025.79 GPRESSURE: 2521 -4417.05 -74.9983 -56.0733 -82.8478 -4514.2 25.2233 -57.2381 24.7691 -4027.05 ENERGY: 2521 2578.9028 3611.0239 5564.5311 9.3930 -90584.2030 2251.6019 0.0000 0.0000 0.0000 -76568.7503 0.0000 -76568.7503 -76568.7503 0.0000 -4314.2667 -4319.4336 329585.6008 -4314.2667 -4319.4336 LINE MINIMIZER BRACKET: DX 0.000372512 4.64266e-05 DU -0.307578 0.0147267 DUDX -1600.67 -90.7234 97.4712 PRESSURE: 2522 -4410.61 -80.7323 -58.7252 -80.7323 -4507.86 23.9633 -58.7252 23.9633 -4026.6 GPRESSURE: 2522 -4417.18 -75.1419 -56.0631 -82.9492 -4514.32 25.1629 -57.1693 24.7912 -4027.18 ENERGY: 2522 2579.0800 3611.0758 5564.5379 9.3915 -90584.4165 2251.5674 0.0000 0.0000 0.0000 -76568.7640 0.0000 -76568.7640 -76568.7640 0.0000 -4315.0219 -4319.5571 329585.6008 -4315.0219 -4319.5571 LINE MINIMIZER BRACKET: DX 0.000372512 5.16268e-06 DU -0.307578 0.00110684 DUDX -1600.67 -90.7234 -69.7927 PRESSURE: 2523 -4410.7 -80.746 -58.7146 -80.746 -4507.95 23.9633 -58.7146 23.9633 -4026.7 GPRESSURE: 2523 -4417.19 -75.1599 -56.0584 -82.9617 -4514.33 25.1545 -57.1575 24.7933 -4027.2 ENERGY: 2523 2579.1025 3611.0824 5564.5387 9.3913 -90584.4431 2251.5631 0.0000 0.0000 0.0000 -76568.7651 0.0000 -76568.7651 -76568.7651 0.0000 -4315.1164 -4319.5726 329585.6008 -4315.1164 -4319.5726 LINE MINIMIZER REDUCING GRADIENT FROM 5952.37 TO 5.95237 PRESSURE: 2524 -4407.75 -80.6168 -59.9999 -80.6168 -4505.38 22.9269 -59.9999 22.9269 -4025.03 GPRESSURE: 2524 -4417.65 -75.7544 -56.7678 -83.507 -4514.51 24.3333 -58.0576 23.1085 -4030.72 ENERGY: 2524 2576.6847 3610.6376 5564.4031 9.4217 -90583.6405 2251.9758 0.0000 0.0000 0.0000 -76570.5177 0.0000 -76570.5177 -76570.5177 0.0000 -4312.7197 -4320.9589 329585.6008 -4312.7197 -4320.9589 PRESSURE: 2525 -4405.37 -80.4476 -61.2958 -80.4476 -4503.32 21.8231 -61.2958 21.8231 -4023.9 GPRESSURE: 2525 -4418.32 -76.3084 -57.4805 -84.0144 -4514.83 23.4397 -58.9611 21.3501 -4034.47 ENERGY: 2525 2574.8375 3610.3809 5564.2798 9.4676 -90582.9539 2252.4224 0.0000 0.0000 0.0000 -76571.5656 0.0000 -76571.5656 -76571.5656 0.0000 -4310.8642 -4322.5388 329585.6008 -4310.8642 -4322.5388 PRESSURE: 2526 -4401.37 -80.0099 -63.8886 -80.0099 -4500.42 19.704 -63.8886 19.704 -4022.71 GPRESSURE: 2526 -4419.45 -77.3552 -58.8823 -84.9563 -4515.54 21.7215 -60.7424 17.9062 -4042.06 ENERGY: 2526 2572.8552 3610.4314 5564.0714 9.6066 -90581.4077 2253.4187 0.0000 0.0000 0.0000 -76571.0243 0.0000 -76571.0243 -76571.0243 0.0000 -4308.1648 -4325.6854 329585.6008 -4308.1648 -4325.6854 LINE MINIMIZER BRACKET: DX 0.000375062 0.000750123 DU -1.04789 0.54134 DUDX -3766.44 -1579.38 2797.81 PRESSURE: 2527 -4403.86 -80.3043 -62.1476 -80.3043 -4502.19 21.0832 -62.1476 21.0832 -4023.36 GPRESSURE: 2527 -4418.72 -76.6708 -57.9289 -84.342 -4515.11 22.8381 -59.5377 20.1583 -4037.08 ENERGY: 2527 2573.8999 3610.3135 5564.2025 9.5083 -90582.4634 2252.7487 0.0000 0.0000 0.0000 -76571.7904 0.0000 -76571.7904 -76571.7904 0.0000 -4309.8024 -4323.6398 329585.6008 -4309.8024 -4323.6398 LINE MINIMIZER BRACKET: DX 0.000257433 0.000492691 DU -0.224802 0.766142 DUDX -1579.38 -77.6787 2797.81 PRESSURE: 2528 -4403.6 -80.2757 -62.3135 -80.2757 -4502.02 20.9459 -62.3135 20.9459 -4023.25 GPRESSURE: 2528 -4418.81 -76.7401 -58.0152 -84.4032 -4515.19 22.7271 -59.6503 19.934 -4037.57 ENERGY: 2528 2573.7511 3610.3107 5564.1884 9.5169 -90582.3710 2252.8130 0.0000 0.0000 0.0000 -76571.7908 0.0000 -76571.7908 -76571.7908 0.0000 -4309.6227 -4323.8551 329585.6008 -4309.6227 -4323.8551 LINE MINIMIZER BRACKET: DX 4.92691e-05 0.000443422 DU -0.000413382 0.766555 DUDX -77.6787 209.69 2797.81 PRESSURE: 2529 -4403.72 -80.2989 -62.2421 -80.2989 -4502.09 21.006 -62.2421 21.006 -4023.29 GPRESSURE: 2529 -4418.77 -76.7167 -57.9828 -84.3836 -4515.14 22.7752 -59.604 20.0361 -4037.32 ENERGY: 2529 2573.8214 3610.3116 5564.1952 9.5127 -90582.4083 2252.7821 0.0000 0.0000 0.0000 -76571.7853 0.0000 -76571.7853 -76571.7853 0.0000 -4309.7000 -4323.7431 329585.6008 -4309.7000 -4323.7431 LINE MINIMIZER BRACKET: DX 2.36868e-05 0.000443422 DU -0.0055308 0.766555 DUDX 71.5472 209.69 2797.81 PRESSURE: 2530 -4403.6 -80.2757 -62.3135 -80.2757 -4502.02 20.9459 -62.3135 20.9459 -4023.25 GPRESSURE: 2530 -4418.81 -76.7401 -58.0152 -84.4032 -4515.19 22.7271 -59.6503 19.934 -4037.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2573.7511 3610.3107 5564.1884 9.5169 -90582.3710 2252.8130 0.0000 0.0000 0.0000 -76571.7908 0.0000 -76571.7908 -76571.7908 0.0000 -4309.6227 -4323.8551 329585.6008 -4309.6227 -4323.8551 LINE MINIMIZER REDUCING GRADIENT FROM 5445.7 TO 5.4457 PRESSURE: 2531 -4414.08 -79.9685 -60.9553 -79.9685 -4513.79 21.1158 -60.9553 21.1158 -4030.2 GPRESSURE: 2531 -4419.54 -77.4323 -57.5065 -84.495 -4517.91 22.11 -59.3822 19.8383 -4038.45 ENERGY: 2531 2575.7213 3611.0337 5564.0820 9.5636 -90587.1227 2253.2930 0.0000 0.0000 0.0000 -76573.4292 0.0000 -76573.4292 -76573.4292 0.0000 -4319.3571 -4325.2986 329585.6008 -4319.3571 -4325.2986 PRESSURE: 2532 -4424.99 -79.6518 -59.5712 -79.6518 -4526.12 21.2293 -59.5712 21.2293 -4037.56 GPRESSURE: 2532 -4420.38 -78.1171 -56.9677 -84.5863 -4520.82 21.4253 -59.0862 19.6747 -4039.43 ENERGY: 2532 2578.1493 3611.9388 5563.9839 9.6236 -90591.9478 2253.8063 0.0000 0.0000 0.0000 -76574.4459 0.0000 -76574.4459 -76574.4459 0.0000 -4329.5569 -4326.8743 329585.6008 -4329.5569 -4326.8743 PRESSURE: 2533 -4447.98 -79.0291 -56.7134 -79.0291 -4552.05 21.5126 -56.7134 21.5126 -4053.37 GPRESSURE: 2533 -4422.23 -79.5177 -55.7803 -84.7938 -4526.83 20.0901 -58.3992 19.3651 -4041.5 ENERGY: 2533 2584.3800 3614.2956 5563.8125 9.7834 -90601.6339 2254.9345 0.0000 0.0000 0.0000 -76574.4278 0.0000 -76574.4278 -76574.4278 0.0000 -4351.1348 -4330.1882 329585.6008 -4351.1348 -4330.1882 LINE MINIMIZER BRACKET: DX 0.000377968 0.000755936 DU -1.01673 0.0180588 DUDX -3616.11 -1785.14 1883.32 PRESSURE: 2534 -4436.14 -79.324 -58.1822 -79.324 -4538.67 21.342 -58.1822 21.342 -4045.19 GPRESSURE: 2534 -4421.26 -78.7839 -56.4041 -84.6653 -4523.72 20.7463 -58.769 19.5018 -4040.44 ENERGY: 2534 2580.9943 3613.0106 5563.8952 9.6958 -90596.7136 2254.3459 0.0000 0.0000 0.0000 -76574.7719 0.0000 -76574.7719 -76574.7719 0.0000 -4339.9987 -4328.4734 329585.6008 -4339.9987 -4328.4734 LINE MINIMIZER BRACKET: DX 0.000372977 0.00038296 DU -0.325987 0.344046 DUDX -1785.14 23.8604 1883.32 PRESSURE: 2535 -4435.01 -79.3459 -58.3161 -79.3459 -4537.41 21.3182 -58.3161 21.3182 -4044.4 GPRESSURE: 2535 -4421.18 -78.7055 -56.455 -84.6466 -4523.44 20.8019 -58.7965 19.5062 -4040.33 ENERGY: 2535 2580.6897 3612.8954 5563.9037 9.6880 -90596.2398 2254.2904 0.0000 0.0000 0.0000 -76574.7725 0.0000 -76574.7725 -76574.7725 0.0000 -4338.9411 -4328.3150 329585.6008 -4338.9411 -4328.3150 LINE MINIMIZER BRACKET: DX 0.000335679 3.72977e-05 DU -0.326582 0.000594783 DUDX -1785.14 -157.17 23.8604 PRESSURE: 2536 -4435.54 -79.3274 -58.2481 -79.3274 -4537.99 21.3336 -58.2481 21.3336 -4044.77 GPRESSURE: 2536 -4421.23 -78.7319 -56.4249 -84.6461 -4523.57 20.7815 -58.7767 19.5086 -4040.39 ENERGY: 2536 2580.8274 3612.9475 5563.8998 9.6915 -90596.4629 2254.3156 0.0000 0.0000 0.0000 -76574.7811 0.0000 -76574.7811 -76574.7811 0.0000 -4339.4301 -4328.3961 329585.6008 -4339.4301 -4328.3961 LINE MINIMIZER BRACKET: DX 1.6931e-05 2.03667e-05 DU -0.00860808 0.00920286 DUDX -157.17 -74.9952 23.8604 PRESSURE: 2537 -4435.6 -79.3283 -58.2442 -79.3283 -4538.05 21.3389 -58.2442 21.3389 -4044.8 GPRESSURE: 2537 -4421.23 -78.7384 -56.4256 -84.6492 -4523.59 20.7824 -58.7786 19.5127 -4040.39 ENERGY: 2537 2580.8441 3612.9538 5563.8994 9.6920 -90596.4860 2254.3186 0.0000 0.0000 0.0000 -76574.7783 0.0000 -76574.7783 -76574.7783 0.0000 -4339.4846 -4328.4015 329585.6008 -4339.4846 -4328.4015 LINE MINIMIZER BRACKET: DX 1.6931e-05 2.03667e-06 DU -0.00860808 0.00281649 DUDX -157.17 -74.9952 -65.1066 PRESSURE: 2538 -4435.54 -79.3274 -58.2481 -79.3274 -4537.99 21.3336 -58.2481 21.3336 -4044.77 GPRESSURE: 2538 -4421.23 -78.7319 -56.4249 -84.6461 -4523.57 20.7815 -58.7767 19.5086 -4040.39 ENERGY: 2538 2580.8274 3612.9475 5563.8998 9.6915 -90596.4629 2254.3156 0.0000 0.0000 0.0000 -76574.7811 0.0000 -76574.7811 -76574.7811 0.0000 -4339.4301 -4328.3961 329585.6008 -4339.4301 -4328.3961 LINE MINIMIZER REDUCING GRADIENT FROM 4317.41 TO 4.31741 PRESSURE: 2539 -4440.87 -79.263 -57.3288 -79.263 -4540.8 21.5518 -57.3288 21.5518 -4053.17 GPRESSURE: 2539 -4423.27 -78.1374 -56.0884 -83.6021 -4523.4 20.8827 -58.7057 20.0477 -4043.1 ENERGY: 2539 2581.8561 3613.6520 5563.8659 9.6945 -90600.0530 2254.6389 0.0000 0.0000 0.0000 -76576.3456 0.0000 -76576.3456 -76576.3456 0.0000 -4344.9468 -4329.9251 329585.6008 -4344.9468 -4329.9251 PRESSURE: 2540 -4446.41 -79.1811 -56.4356 -79.1811 -4543.93 21.7605 -56.4356 21.7605 -4061.81 GPRESSURE: 2540 -4425.28 -77.5306 -55.774 -82.5394 -4523.27 20.9702 -58.6555 20.5733 -4045.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2583.2839 3614.4999 5563.8414 9.7137 -90603.6078 2254.9876 0.0000 0.0000 0.0000 -76577.2814 0.0000 -76577.2814 -76577.2814 0.0000 -4350.7175 -4331.4510 329585.6008 -4350.7175 -4331.4510 PRESSURE: 2541 -4458.36 -79.0058 -54.5803 -79.0058 -4550.96 22.1472 -54.5803 22.1472 -4079.97 GPRESSURE: 2541 -4429.43 -76.3043 -55.0542 -80.4068 -4522.95 21.1053 -58.4711 21.581 -4051.33 ENERGY: 2541 2587.3375 3616.6261 5563.8204 9.8007 -90610.6776 2255.7621 0.0000 0.0000 0.0000 -76577.3308 0.0000 -76577.3308 -76577.3308 0.0000 -4363.0975 -4334.5696 329585.6008 -4363.0975 -4334.5696 PRESSURE: 2542 -4485.73 -78.7593 -50.9674 -78.7593 -4568.94 22.956 -50.9674 22.956 -4119.87 GPRESSURE: 2542 -4438.28 -73.9814 -53.6593 -76.2662 -4522.9 21.3728 -58.1674 23.5975 -4062.98 ENERGY: 2542 2600.2457 3622.6038 5563.8893 10.1696 -90624.9246 2257.6300 0.0000 0.0000 0.0000 -76570.3861 0.0000 -76570.3861 -76570.3861 0.0000 -4391.5152 -4341.3878 329585.6008 -4391.5152 -4341.3878 LINE MINIMIZER BRACKET: DX 0.000850094 0.00170019 DU -0.0493227 6.94469 DUDX -1544.28 1234.48 6814.32 PRESSURE: 2543 -4452.5 -79.1065 -55.4429 -79.1065 -4547.48 21.9511 -55.4429 21.9511 -4071.15 GPRESSURE: 2543 -4427.41 -76.9068 -55.3783 -81.4408 -4523.11 21.0319 -58.5357 21.0909 -4048.67 ENERGY: 2543 2585.2023 3615.5391 5563.8258 9.7511 -90607.3054 2255.3793 0.0000 0.0000 0.0000 -76577.6079 0.0000 -76577.6079 -76577.6079 0.0000 -4357.0429 -4333.0653 329585.6008 -4357.0429 -4333.0653 LINE MINIMIZER BRACKET: DX 0.000444128 0.000405967 DU -0.326466 0.277143 DUDX -1544.28 -93.3845 1234.48 PRESSURE: 2544 -4453.05 -79.0972 -55.351 -79.0972 -4547.78 21.9699 -55.351 21.9699 -4072.01 GPRESSURE: 2544 -4427.59 -76.8464 -55.3411 -81.3394 -4523.07 21.0384 -58.5243 21.1392 -4048.92 ENERGY: 2544 2585.3994 3615.6419 5563.8249 9.7554 -90607.6233 2255.4165 0.0000 0.0000 0.0000 -76577.5853 0.0000 -76577.5853 -76577.5853 0.0000 -4357.6137 -4333.1919 329585.6008 -4357.6137 -4333.1919 LINE MINIMIZER BRACKET: DX 0.000444128 4.05967e-05 DU -0.326466 0.0225715 DUDX -1544.28 -93.3845 39.3458 PRESSURE: 2545 -4452.56 -79.1029 -55.4321 -79.1029 -4547.51 21.9534 -55.4321 21.9534 -4071.24 GPRESSURE: 2545 -4427.43 -76.8979 -55.373 -81.4278 -4523.11 21.0331 -58.5328 21.0963 -4048.7 ENERGY: 2545 2585.2218 3615.5493 5563.8257 9.7515 -90607.3394 2255.3830 0.0000 0.0000 0.0000 -76577.6082 0.0000 -76577.6082 -76577.6082 0.0000 -4357.1025 -4333.0805 329585.6008 -4357.1025 -4333.0805 LINE MINIMIZER BRACKET: DX 4.05967e-06 3.6537e-05 DU -0.000244524 0.022816 DUDX -93.3845 -80.1242 39.3458 PRESSURE: 2546 -4452.61 -79.1051 -55.424 -79.1051 -4547.55 21.9591 -55.424 21.9591 -4071.32 GPRESSURE: 2546 -4427.46 -76.8957 -55.3698 -81.4219 -4523.12 21.0378 -58.5316 21.1042 -4048.72 ENERGY: 2546 2585.2395 3615.5585 5563.8256 9.7519 -90607.3730 2255.3863 0.0000 0.0000 0.0000 -76577.6112 0.0000 -76577.6112 -76577.6112 0.0000 -4357.1596 -4333.0976 329585.6008 -4357.1596 -4333.0976 LINE MINIMIZER BRACKET: DX 3.6537e-06 3.28833e-05 DU -0.00307386 0.0258899 DUDX -80.1242 -68.1617 39.3458 PRESSURE: 2547 -4452.66 -79.1021 -55.4178 -79.1021 -4547.57 21.9605 -55.4178 21.9605 -4071.39 GPRESSURE: 2547 -4427.47 -76.8887 -55.3681 -81.4115 -4523.11 21.0379 -58.5317 21.108 -4048.74 ENERGY: 2547 2585.2554 3615.5668 5563.8255 9.7522 -90607.3987 2255.3893 0.0000 0.0000 0.0000 -76577.6094 0.0000 -76577.6094 -76577.6094 0.0000 -4357.2057 -4333.1078 329585.6008 -4357.2057 -4333.1078 LINE MINIMIZER BRACKET: DX 3.6537e-06 3.28833e-06 DU -0.00307386 0.00179096 DUDX -80.1242 -68.1617 -57.4128 PRESSURE: 2548 -4452.61 -79.1051 -55.424 -79.1051 -4547.55 21.9591 -55.424 21.9591 -4071.32 GPRESSURE: 2548 -4427.46 -76.8957 -55.3698 -81.4219 -4523.12 21.0378 -58.5316 21.1042 -4048.72 ENERGY: 2548 2585.2395 3615.5585 5563.8256 9.7519 -90607.3730 2255.3863 0.0000 0.0000 0.0000 -76577.6112 0.0000 -76577.6112 -76577.6112 0.0000 -4357.1596 -4333.0976 329585.6008 -4357.1596 -4333.0976 LINE MINIMIZER REDUCING GRADIENT FROM 4929.54 TO 4.92954 PRESSURE: 2549 -4430.27 -80.3004 -59.5837 -80.3004 -4529.95 24.7798 -59.5837 24.7798 -4051.5 GPRESSURE: 2549 -4423.04 -79.4497 -58.4141 -82.2877 -4521.22 24.9504 -62.5467 24.4725 -4040.89 ENERGY: 2549 2580.6381 3614.7207 5563.7203 9.6870 -90604.1866 2255.3657 0.0000 0.0000 0.0000 -76580.0548 0.0000 -76580.0548 -76580.0548 0.0000 -4337.2402 -4328.3855 329585.6008 -4337.2402 -4328.3855 PRESSURE: 2550 -4409.3 -81.5236 -63.7313 -81.5236 -4513.71 27.6688 -63.7313 27.6688 -4032.83 GPRESSURE: 2550 -4418.92 -82.03 -61.4177 -83.1867 -4519.47 28.8952 -66.5259 27.8604 -4033.19 TIMING: 2550 CPU: 991.793, 0.383768/step Wall: 991.793, 0.383768/step, 0.154573 hours remaining, 2553.117188 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 2577.9944 3614.4585 5563.6445 9.6707 -90600.9647 2255.4500 0.0000 0.0000 0.0000 -76579.7466 0.0000 -76579.7466 -76579.7466 0.0000 -4318.6151 -4323.8580 329585.6008 -4318.6151 -4323.8580 LINE MINIMIZER BRACKET: DX 0.000773521 0.000773521 DU -2.44357 0.308156 DUDX -4929.54 -1437.37 2056.59 PRESSURE: 2551 -4421.92 -80.7824 -61.2116 -80.7824 -4523.43 25.926 -61.2116 25.926 -4044.03 GPRESSURE: 2551 -4421.42 -80.4627 -59.5962 -82.6431 -4520.51 26.5158 -64.112 25.8169 -4037.83 ENERGY: 2551 2579.3700 3614.5494 5563.6872 9.6748 -90602.9281 2255.3861 0.0000 0.0000 0.0000 -76580.2606 0.0000 -76580.2606 -76580.2606 0.0000 -4329.7930 -4326.5880 329585.6008 -4329.7930 -4326.5880 LINE MINIMIZER BRACKET: DX 0.000302828 0.000470692 DU -0.205835 0.513992 DUDX -1437.37 -69.8166 2056.59 PRESSURE: 2552 -4420.68 -80.8599 -61.4568 -80.8599 -4522.44 26.0918 -61.4568 26.0918 -4042.89 GPRESSURE: 2552 -4421.2 -80.6221 -59.7729 -82.7013 -4520.42 26.7458 -64.3477 26.0141 -4037.37 ENERGY: 2552 2579.1998 3614.5308 5563.6824 9.6736 -90602.7485 2255.3907 0.0000 0.0000 0.0000 -76580.2712 0.0000 -76580.2712 -76580.2712 0.0000 -4328.6727 -4326.3309 329585.6008 -4328.6727 -4326.3309 LINE MINIMIZER BRACKET: DX 4.70692e-05 0.000423623 DU -0.0105729 0.524564 DUDX -69.8166 142.801 2056.59 PRESSURE: 2553 -4420.91 -80.8446 -61.409 -80.8446 -4522.64 26.0576 -61.409 26.0576 -4043.12 GPRESSURE: 2553 -4421.24 -80.5914 -59.7386 -82.6892 -4520.43 26.6987 -64.302 25.9737 -4037.47 ENERGY: 2553 2579.2323 3614.5342 5563.6834 9.6738 -90602.7835 2255.3897 0.0000 0.0000 0.0000 -76580.2701 0.0000 -76580.2701 -76580.2701 0.0000 -4328.8901 -4326.3808 329585.6008 -4328.8901 -4326.3808 LINE MINIMIZER BRACKET: DX 9.14681e-06 0.000423623 DU -0.00114114 0.524564 DUDX 101.479 142.801 2056.59 PRESSURE: 2554 -4420.68 -80.8599 -61.4568 -80.8599 -4522.44 26.0918 -61.4568 26.0918 -4042.89 GPRESSURE: 2554 -4421.2 -80.6221 -59.7729 -82.7013 -4520.42 26.7458 -64.3477 26.0141 -4037.37 ENERGY: 2554 2579.1998 3614.5308 5563.6824 9.6736 -90602.7485 2255.3907 0.0000 0.0000 0.0000 -76580.2712 0.0000 -76580.2712 -76580.2712 0.0000 -4328.6727 -4326.3309 329585.6008 -4328.6727 -4326.3309 LINE MINIMIZER REDUCING GRADIENT FROM 5553.49 TO 5.55349 PRESSURE: 2555 -4409.34 -79.8443 -59.7194 -79.8443 -4514.23 26.3215 -59.7194 26.3215 -4032.76 GPRESSURE: 2555 -4418.52 -81.1052 -57.8365 -82.2989 -4519.05 27.3081 -62.8553 26.1638 -4035.22 ENERGY: 2555 2577.0244 3613.8954 5563.6025 9.6065 -90601.4088 2255.4362 0.0000 0.0000 0.0000 -76581.8438 0.0000 -76581.8438 -76581.8438 0.0000 -4318.7764 -4324.2665 329585.6008 -4318.7764 -4324.2665 PRESSURE: 2556 -4398.36 -78.8942 -57.9716 -78.8942 -4506.52 26.5836 -57.9716 26.5836 -4022.87 GPRESSURE: 2556 -4415.87 -81.648 -55.8827 -81.9635 -4517.84 27.894 -61.3413 26.3306 -4033 ENERGY: 2556 2575.3126 3613.4287 5563.5318 9.5499 -90600.0585 2255.5117 0.0000 0.0000 0.0000 -76582.7237 0.0000 -76582.7237 -76582.7237 0.0000 -4309.2493 -4322.2378 329585.6008 -4309.2493 -4322.2378 PRESSURE: 2557 -4377.81 -77.062 -54.446 -77.062 -4492.39 27.1702 -54.446 27.1702 -4004.51 GPRESSURE: 2557 -4410.99 -82.8022 -51.9179 -81.3673 -4515.62 29.1035 -58.2497 26.705 -4029.03 ENERGY: 2557 2573.2803 3613.0008 5563.4182 9.4688 -90597.5527 2255.7547 0.0000 0.0000 0.0000 -76582.6298 0.0000 -76582.6298 -76582.6298 0.0000 -4291.5667 -4318.5480 329585.6008 -4291.5667 -4318.5480 LINE MINIMIZER BRACKET: DX 0.000352969 0.000705938 DU -0.879993 0.0939096 DUDX -3638.57 -1722.01 2119.01 PRESSURE: 2558 -4388.55 -78.0396 -56.3386 -78.0396 -4499.71 26.8243 -56.3386 26.8243 -4014.14 GPRESSURE: 2558 -4413.5 -82.1815 -54.0487 -81.6843 -4516.73 28.4304 -59.9159 26.479 -4031.11 ENERGY: 2558 2574.1385 3613.1462 5563.4745 9.5069 -90598.8520 2255.6091 0.0000 0.0000 0.0000 -76582.9767 0.0000 -76582.9767 -76582.9767 0.0000 -4300.8016 -4320.4498 329585.6008 -4300.8016 -4320.4498 LINE MINIMIZER BRACKET: DX 0.000327657 0.000378281 DU -0.252983 0.346893 DUDX -1722.01 59.0722 2119.01 PRESSURE: 2559 -4389.5 -78.1286 -56.4996 -78.1286 -4500.36 26.7905 -56.4996 26.7905 -4014.99 GPRESSURE: 2559 -4413.72 -82.1311 -54.2299 -81.7156 -4516.83 28.3669 -60.0561 26.4555 -4031.29 ENERGY: 2559 2574.2379 3613.1679 5563.4799 9.5108 -90598.9599 2255.5982 0.0000 0.0000 0.0000 -76582.9652 0.0000 -76582.9652 -76582.9652 0.0000 -4301.6167 -4320.6123 329585.6008 -4301.6167 -4320.6123 LINE MINIMIZER BRACKET: DX 3.27657e-05 0.000378281 DU -0.011513 0.346893 DUDX -119.169 59.0722 2119.01 PRESSURE: 2560 -4388.65 -78.0472 -56.3592 -78.0472 -4499.78 26.8199 -56.3592 26.8199 -4014.22 GPRESSURE: 2560 -4413.53 -82.1747 -54.0714 -81.6858 -4516.75 28.4229 -59.9349 26.4758 -4031.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2574.1483 3613.1483 5563.4750 9.5073 -90598.8649 2255.6080 0.0000 0.0000 0.0000 -76582.9780 0.0000 -76582.9780 -76582.9780 0.0000 -4300.8854 -4320.4685 329585.6008 -4300.8854 -4320.4685 LINE MINIMIZER BRACKET: DX 2.94891e-05 3.27657e-06 DU -0.012732 0.00121895 DUDX -119.169 41.238 59.0722 PRESSURE: 2561 -4388.73 -78.0578 -56.3705 -78.0578 -4499.83 26.8113 -56.3705 26.8113 -4014.29 GPRESSURE: 2561 -4413.54 -82.1723 -54.0846 -81.6913 -4516.75 28.4118 -59.9444 26.4683 -4031.14 ENERGY: 2561 2574.1571 3613.1502 5563.4755 9.5077 -90598.8690 2255.6070 0.0000 0.0000 0.0000 -76582.9715 0.0000 -76582.9715 -76582.9715 0.0000 -4300.9522 -4320.4766 329585.6008 -4300.9522 -4320.4766 LINE MINIMIZER BRACKET: DX 2.94891e-06 3.27657e-06 DU -0.00644187 0.00121895 DUDX 25.195 41.238 59.0722 PRESSURE: 2562 -4388.65 -78.0472 -56.3592 -78.0472 -4499.78 26.8199 -56.3592 26.8199 -4014.22 GPRESSURE: 2562 -4413.53 -82.1747 -54.0714 -81.6858 -4516.75 28.4229 -59.9349 26.4758 -4031.13 ENERGY: 2562 2574.1483 3613.1483 5563.4750 9.5073 -90598.8649 2255.6080 0.0000 0.0000 0.0000 -76582.9780 0.0000 -76582.9780 -76582.9780 0.0000 -4300.8854 -4320.4685 329585.6008 -4300.8854 -4320.4685 LINE MINIMIZER REDUCING GRADIENT FROM 4893.03 TO 4.89303 PRESSURE: 2563 -4395.57 -76.6729 -56.0779 -76.6729 -4501.77 26.1442 -56.0779 26.1442 -4019.96 GPRESSURE: 2563 -4415.53 -80.389 -54.6607 -79.5608 -4513.59 27.1825 -60.0428 25.3959 -4031.68 ENERGY: 2563 2575.8523 3613.5328 5563.4164 9.4776 -90602.5513 2255.7367 0.0000 0.0000 0.0000 -76584.5355 0.0000 -76584.5355 -76584.5355 0.0000 -4305.7671 -4320.2688 329585.6008 -4305.7671 -4320.2688 PRESSURE: 2564 -4402.81 -75.3069 -55.793 -75.3069 -4504.08 25.4501 -55.793 25.4501 -4026 GPRESSURE: 2564 -4417.57 -78.6134 -55.24 -77.4468 -4510.43 25.9153 -60.136 24.2886 -4032.26 ENERGY: 2564 2578.0126 3614.0701 5563.3677 9.4632 -90606.2119 2255.8926 0.0000 0.0000 0.0000 -76585.4055 0.0000 -76585.4055 -76585.4055 0.0000 -4310.9613 -4320.0855 329585.6008 -4310.9613 -4320.0855 PRESSURE: 2565 -4418.23 -72.4911 -55.2786 -72.4911 -4509.92 24.144 -55.2786 24.144 -4039.01 GPRESSURE: 2565 -4421.7 -74.9623 -56.4206 -73.1297 -4504.36 23.4467 -60.366 22.1326 -4033.51 ENERGY: 2565 2583.7035 3615.6037 5563.3002 9.4804 -90613.5399 2256.2884 0.0000 0.0000 0.0000 -76585.1637 0.0000 -76585.1637 -76585.1637 0.0000 -4322.3839 -4319.8575 329585.6008 -4322.3839 -4319.8575 LINE MINIMIZER BRACKET: DX 0.000375886 0.000751773 DU -0.869984 0.241783 DUDX -3149.3 -1403.71 2094.42 PRESSURE: 2566 -4408.84 -74.1699 -55.6212 -74.1699 -4506.23 24.8834 -55.6212 24.8834 -4031.08 GPRESSURE: 2566 -4419.15 -77.1351 -55.7606 -75.7001 -4507.9 24.8824 -60.2686 23.381 -4032.7 ENERGY: 2566 2580.1071 3614.6201 5563.3355 9.4628 -90609.1434 2256.0400 0.0000 0.0000 0.0000 -76585.5779 0.0000 -76585.5779 -76585.5779 0.0000 -4315.3850 -4319.9137 329585.6008 -4315.3850 -4319.9137 LINE MINIMIZER BRACKET: DX 0.000305817 0.000445955 DU -0.172405 0.414188 DUDX -1403.71 18.2909 2094.42 PRESSURE: 2567 -4408.24 -74.2806 -55.6334 -74.2806 -4506.03 24.9184 -55.6334 24.9184 -4030.56 GPRESSURE: 2567 -4419 -77.2799 -55.7048 -75.8712 -4508.17 24.9648 -60.2505 23.4512 -4032.64 ENERGY: 2567 2579.8841 3614.5606 5563.3384 9.4624 -90608.8580 2256.0244 0.0000 0.0000 0.0000 -76585.5881 0.0000 -76585.5881 -76585.5881 0.0000 -4314.9414 -4319.9385 329585.6008 -4314.9414 -4319.9385 LINE MINIMIZER BRACKET: DX 0.000275236 3.05817e-05 DU -0.182576 0.0101711 DUDX -1403.71 -123.977 18.2909 PRESSURE: 2568 -4408.32 -74.2672 -55.6335 -74.2672 -4506.05 24.9123 -55.6335 24.9123 -4030.63 GPRESSURE: 2568 -4419.03 -77.2616 -55.7143 -75.8501 -4508.13 24.9521 -60.2547 23.4403 -4032.65 ENERGY: 2568 2579.9142 3614.5686 5563.3380 9.4625 -90608.8963 2256.0265 0.0000 0.0000 0.0000 -76585.5865 0.0000 -76585.5865 -76585.5865 0.0000 -4315.0010 -4319.9347 329585.6008 -4315.0010 -4319.9347 LINE MINIMIZER BRACKET: DX 0.000275236 4.15213e-06 DU -0.182576 0.00155701 DUDX -1403.71 -123.977 -104.659 PRESSURE: 2569 -4408.24 -74.2806 -55.6334 -74.2806 -4506.03 24.9184 -55.6334 24.9184 -4030.56 GPRESSURE: 2569 -4419 -77.2799 -55.7048 -75.8712 -4508.17 24.9648 -60.2505 23.4512 -4032.64 ENERGY: 2569 2579.8841 3614.5606 5563.3384 9.4624 -90608.8580 2256.0244 0.0000 0.0000 0.0000 -76585.5881 0.0000 -76585.5881 -76585.5881 0.0000 -4314.9414 -4319.9385 329585.6008 -4314.9414 -4319.9385 LINE MINIMIZER REDUCING GRADIENT FROM 4321.24 TO 4.32124 PRESSURE: 2570 -4415.05 -77.4107 -57.4073 -77.4107 -4512.51 24.1188 -57.4073 24.1188 -4036.74 GPRESSURE: 2570 -4418.76 -79.2427 -57.6992 -77.767 -4509.86 23.901 -61.7451 22.883 -4032.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2581.7197 3614.5503 5563.2760 9.4630 -90612.2067 2256.1661 0.0000 0.0000 0.0000 -76587.0317 0.0000 -76587.0317 -76587.0317 0.0000 -4321.4325 -4320.2483 329585.6008 -4321.4325 -4320.2483 PRESSURE: 2571 -4422.13 -80.5496 -59.191 -80.5496 -4519.31 23.3533 -59.191 23.3533 -4043.25 GPRESSURE: 2571 -4418.54 -81.2115 -59.6977 -79.6699 -4511.61 22.8734 -63.2443 22.3392 -4031.69 ENERGY: 2571 2583.9832 3614.6705 5563.2231 9.4790 -90615.5616 2256.3297 0.0000 0.0000 0.0000 -76587.8761 0.0000 -76587.8761 -76587.8761 0.0000 -4328.2305 -4320.6107 329585.6008 -4328.2305 -4320.6107 PRESSURE: 2572 -4437.16 -86.8819 -62.8551 -86.8819 -4533.76 21.6389 -62.8551 21.6389 -4057.12 GPRESSURE: 2572 -4418.21 -85.202 -63.7889 -83.5345 -4515.13 20.6248 -66.3248 21.0559 -4030.94 ENERGY: 2572 2589.7941 3615.3029 5563.1461 9.5575 -90622.2351 2256.7243 0.0000 0.0000 0.0000 -76587.7102 0.0000 -76587.7102 -76587.7102 0.0000 -4342.6820 -4321.4265 329585.6008 -4342.6820 -4321.4265 LINE MINIMIZER BRACKET: DX 0.000396587 0.000793174 DU -0.844362 0.165879 DUDX -2808.39 -1294.35 1739.2 PRESSURE: 2573 -4428.45 -83.2572 -60.7144 -83.2572 -4525.41 22.5819 -60.7144 22.5819 -4049.07 GPRESSURE: 2573 -4418.36 -82.9141 -61.4062 -81.3144 -4513.13 21.874 -64.5194 21.7579 -4031.33 ENERGY: 2573 2586.2746 3614.8786 5563.1853 9.5052 -90618.4385 2256.4884 0.0000 0.0000 0.0000 -76588.1064 0.0000 -76588.1064 -76588.1064 0.0000 -4334.3095 -4320.9429 329585.6008 -4334.3095 -4320.9429 LINE MINIMIZER BRACKET: DX 0.000341422 0.000451752 DU -0.230309 0.396188 DUDX -1294.35 10.7397 1739.2 PRESSURE: 2574 -4427.81 -82.9777 -60.57 -82.9777 -4524.78 22.6658 -60.57 22.6658 -4048.48 GPRESSURE: 2574 -4418.39 -82.7349 -61.2437 -81.1404 -4512.98 21.9807 -64.3993 21.8233 -4031.36 ENERGY: 2574 2586.0312 3614.8534 5563.1888 9.5021 -90618.1506 2256.4718 0.0000 0.0000 0.0000 -76588.1034 0.0000 -76588.1034 -76588.1034 0.0000 -4333.6915 -4320.9088 329585.6008 -4333.6915 -4320.9088 LINE MINIMIZER BRACKET: DX 3.41422e-05 0.000451752 DU -0.00298526 0.396188 DUDX -119.891 10.7397 1739.2 PRESSURE: 2575 -4428.39 -83.2306 -60.7024 -83.2306 -4525.35 22.5907 -60.7024 22.5907 -4049.02 GPRESSURE: 2575 -4418.37 -82.8977 -61.3923 -81.2985 -4513.12 21.8847 -64.5097 21.7652 -4031.34 ENERGY: 2575 2586.2501 3614.8761 5563.1856 9.5049 -90618.4128 2256.4867 0.0000 0.0000 0.0000 -76588.1094 0.0000 -76588.1094 -76588.1094 0.0000 -4334.2512 -4320.9432 329585.6008 -4334.2512 -4320.9432 LINE MINIMIZER BRACKET: DX 3.0728e-05 3.41422e-06 DU -0.00595764 0.00297238 DUDX -119.891 -2.3285 10.7397 LINE MINIMIZER REDUCING GRADIENT FROM 4019.18 TO 4.01918 PRESSURE: 2576 -4425.55 -81.7378 -60.26 -81.7378 -4520.28 21.7412 -60.26 21.7412 -4045.5 GPRESSURE: 2576 -4417.54 -82.0206 -59.9836 -80.4598 -4512.58 21.3093 -63.122 21.4493 -4032.69 ENERGY: 2576 2584.2175 3613.7471 5563.1147 9.4831 -90616.5468 2256.5497 0.0000 0.0000 0.0000 -76589.4348 0.0000 -76589.4348 -76589.4348 0.0000 -4330.4431 -4320.9366 329585.6008 -4330.4431 -4320.9366 PRESSURE: 2577 -4423.02 -80.2673 -59.7688 -80.2673 -4515.6 20.8715 -59.7688 20.8715 -4042.29 GPRESSURE: 2577 -4416.78 -81.1602 -58.5244 -79.6384 -4512.17 20.7105 -61.6767 21.1125 -4034.13 ENERGY: 2577 2582.5316 3612.7430 5563.0498 9.4700 -90614.7372 2256.6341 0.0000 0.0000 0.0000 -76590.3086 0.0000 -76590.3086 -76590.3086 0.0000 -4326.9718 -4321.0276 329585.6008 -4326.9718 -4321.0276 PRESSURE: 2578 -4418.77 -77.2745 -58.8416 -77.2745 -4507.01 19.0491 -58.8416 19.0491 -4036.45 GPRESSURE: 2578 -4415.36 -79.3808 -55.6426 -77.9354 -4511.36 19.4223 -58.8254 20.3374 -4036.89 ENERGY: 2578 2580.2005 3611.1096 5562.9387 9.4698 -90611.0341 2256.8690 0.0000 0.0000 0.0000 -76590.4465 0.0000 -76590.4465 -76590.4465 0.0000 -4320.7406 -4321.2024 329585.6008 -4320.7406 -4321.2024 PRESSURE: 2579 -4413.69 -71.1825 -56.9535 -71.1825 -4493.2 15.5169 -56.9535 15.5169 -4028.03 GPRESSURE: 2579 -4413.07 -75.6596 -49.813 -74.3782 -4510.08 16.9328 -53.0348 18.867 -4042.99 ENERGY: 2579 2579.7051 3609.3418 5562.7909 9.5747 -90603.7436 2257.6165 0.0000 0.0000 0.0000 -76584.7145 0.0000 -76584.7145 -76584.7145 0.0000 -4311.6414 -4322.0488 329585.6008 -4311.6414 -4322.0488 LINE MINIMIZER BRACKET: DX 0.000792733 0.00158547 DU -0.137886 5.73203 DUDX -1481.31 1061.96 6171.07 PRESSURE: 2580 -4420.45 -78.5423 -59.2217 -78.5423 -4510.56 19.8781 -59.2217 19.8781 -4038.85 GPRESSURE: 2580 -4415.94 -80.1305 -56.8642 -78.6521 -4511.69 20.0224 -60.0342 20.721 -4035.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2581.0320 3611.7501 5562.9834 9.4656 -90612.6272 2256.7571 0.0000 0.0000 0.0000 -76590.6388 0.0000 -76590.6388 -76590.6388 0.0000 -4323.2879 -4321.1148 329585.6008 -4323.2879 -4321.1148 LINE MINIMIZER BRACKET: DX 0.00045215 0.000340583 DU -0.330214 0.192328 DUDX -1481.31 -31.4509 1061.96 PRESSURE: 2581 -4420.26 -78.4175 -59.1888 -78.4175 -4510.2 19.7837 -59.1888 19.7837 -4038.59 GPRESSURE: 2581 -4415.86 -80.0578 -56.7471 -78.5821 -4511.67 19.952 -59.9194 20.6714 -4035.81 ENERGY: 2581 2580.9373 3611.6819 5562.9788 9.4658 -90612.4601 2256.7676 0.0000 0.0000 0.0000 -76590.6288 0.0000 -76590.6288 -76590.6288 0.0000 -4323.0151 -4321.1137 329585.6008 -4323.0151 -4321.1137 LINE MINIMIZER BRACKET: DX 0.00045215 3.40583e-05 DU -0.330214 0.0100771 DUDX -1481.31 -31.4509 77.8506 PRESSURE: 2582 -4420.42 -78.5316 -59.2154 -78.5316 -4510.52 19.8687 -59.2154 19.8687 -4038.82 GPRESSURE: 2582 -4415.92 -80.1249 -56.8497 -78.6472 -4511.69 20.0155 -60.0196 20.7163 -4035.72 ENERGY: 2582 2581.0224 3611.7433 5562.9830 9.4657 -90612.6063 2256.7582 0.0000 0.0000 0.0000 -76590.6338 0.0000 -76590.6338 -76590.6338 0.0000 -4323.2556 -4321.1099 329585.6008 -4323.2556 -4321.1099 LINE MINIMIZER BRACKET: DX 0.00045215 3.40583e-06 DU -0.330214 0.00498772 DUDX -1481.31 -31.4509 -20.5264 PRESSURE: 2583 -4420.45 -78.5423 -59.2217 -78.5423 -4510.56 19.8781 -59.2217 19.8781 -4038.85 GPRESSURE: 2583 -4415.94 -80.1305 -56.8642 -78.6521 -4511.69 20.0224 -60.0342 20.721 -4035.71 ENERGY: 2583 2581.0320 3611.7501 5562.9834 9.4656 -90612.6272 2256.7571 0.0000 0.0000 0.0000 -76590.6388 0.0000 -76590.6388 -76590.6388 0.0000 -4323.2879 -4321.1148 329585.6008 -4323.2879 -4321.1148 LINE MINIMIZER REDUCING GRADIENT FROM 4351.45 TO 4.35145 PRESSURE: 2584 -4417.27 -79.9224 -60.5456 -79.9224 -4508.4 21.65 -60.5456 21.65 -4031.58 GPRESSURE: 2584 -4416.35 -81.825 -56.5711 -81.887 -4513.24 21.7464 -59.757 21.7959 -4035.8 ENERGY: 2584 2577.3851 3610.3513 5562.8795 9.4016 -90609.5399 2256.7364 0.0000 0.0000 0.0000 -76592.7861 0.0000 -76592.7861 -76592.7861 0.0000 -4319.0834 -4321.7937 329585.6008 -4319.0834 -4321.7937 PRESSURE: 2585 -4415.32 -81.275 -61.7988 -81.275 -4507.5 23.6304 -61.7988 23.6304 -4025.63 GPRESSURE: 2585 -4416.99 -83.4834 -56.206 -85.0854 -4514.94 23.6571 -59.3982 23.0581 -4036.26 ENERGY: 2585 2575.2282 3609.4621 5562.8087 9.3863 -90606.5522 2256.8105 0.0000 0.0000 0.0000 -76592.8564 0.0000 -76592.8564 -76592.8564 0.0000 -4316.1497 -4322.7313 329585.6008 -4316.1497 -4322.7313 PRESSURE: 2586 -4415.01 -83.9212 -64.3025 -83.9212 -4509.22 27.6117 -64.3025 27.6117 -4016.79 GPRESSURE: 2586 -4418.86 -86.6926 -55.4773 -91.4002 -4518.59 27.4474 -58.6467 25.5278 -4037.4 ENERGY: 2586 2575.3999 3609.2125 5562.7628 9.4997 -90600.5302 2257.2598 0.0000 0.0000 0.0000 -76586.3955 0.0000 -76586.3955 -76586.3955 0.0000 -4313.6749 -4324.9503 329585.6008 -4313.6749 -4324.9503 LINE MINIMIZER BRACKET: DX 0.000750158 0.00150032 DU -0.0703172 6.46088 DUDX -1488.41 1381.25 7149.64 PRESSURE: 2587 -4416.11 -80.648 -61.2375 -80.648 -4507.75 22.7022 -61.2375 22.7022 -4028.25 GPRESSURE: 2587 -4416.69 -82.7149 -56.4045 -83.5958 -4514.1 22.7664 -59.5931 22.4693 -4036 ENERGY: 2587 2576.0524 3609.8150 5562.8378 9.3874 -90607.9446 2256.7637 0.0000 0.0000 0.0000 -76593.0883 0.0000 -76593.0883 -76593.0883 0.0000 -4317.3723 -4322.2650 329585.6008 -4317.3723 -4322.2650 LINE MINIMIZER BRACKET: DX 0.000398916 0.000351243 DU -0.302219 0.231902 DUDX -1488.41 36.74 1381.25 PRESSURE: 2588 -4416.2 -80.5765 -61.1747 -80.5765 -4507.81 22.603 -61.1747 22.603 -4028.56 GPRESSURE: 2588 -4416.64 -82.6275 -56.428 -83.4269 -4514.03 22.6719 -59.6162 22.4081 -4035.96 ENERGY: 2588 2576.1667 3609.8621 5562.8416 9.3882 -90608.0996 2256.7598 0.0000 0.0000 0.0000 -76593.0812 0.0000 -76593.0812 -76593.0812 0.0000 -4317.5234 -4322.2109 329585.6008 -4317.5234 -4322.2109 LINE MINIMIZER BRACKET: DX 3.98916e-05 0.000351243 DU -0.00705186 0.231902 DUDX -115.855 36.74 1381.25 PRESSURE: 2589 -4416.12 -80.6419 -61.2319 -80.6419 -4507.75 22.6832 -61.2319 22.6832 -4028.28 GPRESSURE: 2589 -4416.69 -82.7073 -56.4074 -83.5797 -4514.09 22.7479 -59.5958 22.4543 -4035.99 ENERGY: 2589 2576.0637 3609.8196 5562.8382 9.3875 -90607.9588 2256.7633 0.0000 0.0000 0.0000 -76593.0866 0.0000 -76593.0866 -76593.0866 0.0000 -4317.3857 -4322.2582 329585.6008 -4317.3857 -4322.2582 LINE MINIMIZER BRACKET: DX 3.98916e-06 0.000351243 DU -0.00170766 0.231902 DUDX 21.4881 36.74 1381.25 PRESSURE: 2590 -4416.11 -80.648 -61.2375 -80.648 -4507.75 22.7022 -61.2375 22.7022 -4028.25 GPRESSURE: 2590 -4416.69 -82.7149 -56.4045 -83.5958 -4514.1 22.7664 -59.5931 22.4693 -4036 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2576.0524 3609.8150 5562.8378 9.3874 -90607.9446 2256.7637 0.0000 0.0000 0.0000 -76593.0883 0.0000 -76593.0883 -76593.0883 0.0000 -4317.3723 -4322.2650 329585.6008 -4317.3723 -4322.2650 LINE MINIMIZER REDUCING GRADIENT FROM 4507.81 TO 4.50781 PRESSURE: 2591 -4432.52 -83.337 -60.9947 -83.337 -4525.42 19.7451 -60.9947 19.7451 -4038.44 GPRESSURE: 2591 -4422.38 -83.3017 -57.23 -85.9309 -4519.33 21.1163 -59.6761 20.0648 -4035.52 ENERGY: 2591 2579.2604 3610.6380 5562.7006 9.3449 -90613.6128 2256.4404 0.0000 0.0000 0.0000 -76595.2285 0.0000 -76595.2285 -76595.2285 0.0000 -4332.1274 -4325.7467 329585.6008 -4332.1274 -4325.7467 PRESSURE: 2592 -4450.26 -86.0354 -60.8176 -86.0354 -4544.39 16.8121 -60.8176 16.8121 -4049.75 GPRESSURE: 2592 -4428.37 -83.8875 -58.1171 -88.2818 -4524.7 19.466 -59.8124 17.6493 -4035.18 ENERGY: 2592 2583.9900 3611.9685 5562.5996 9.3473 -90619.3230 2256.2176 0.0000 0.0000 0.0000 -76595.2001 0.0000 -76595.2001 -76595.2001 0.0000 -4348.1342 -4329.4151 329585.6008 -4348.1342 -4329.4151 LINE MINIMIZER BRACKET: DX 0.000721635 0.000721635 DU -2.14025 0.0284413 DUDX -4507.81 -1491.3 1535.1 PRESSURE: 2593 -4441.01 -84.6382 -60.9297 -84.6382 -4534.59 18.2862 -60.9297 18.2862 -4043.76 GPRESSURE: 2593 -4425.27 -83.5771 -57.6855 -87.066 -4522.02 20.2849 -59.7651 18.8619 -4035.28 ENERGY: 2593 2581.3740 3611.2227 5562.6469 9.3405 -90616.4031 2256.3190 0.0000 0.0000 0.0000 -76595.5000 0.0000 -76595.5000 -76595.5000 0.0000 -4339.7850 -4327.5269 329585.6008 -4339.7850 -4327.5269 LINE MINIMIZER BRACKET: DX 0.000351527 0.000370107 DU -0.27148 0.299921 DUDX -1491.3 -18.525 1535.1 PRESSURE: 2594 -4441.91 -84.784 -60.9125 -84.784 -4535.56 18.1524 -60.9125 18.1524 -4044.35 GPRESSURE: 2594 -4425.57 -83.6143 -57.7216 -87.1934 -4522.3 20.2179 -59.7635 18.7541 -4035.28 ENERGY: 2594 2581.6176 3611.2913 5562.6418 9.3406 -90616.6984 2256.3076 0.0000 0.0000 0.0000 -76595.4995 0.0000 -76595.4995 -76595.4995 0.0000 -4340.6096 -4327.7184 329585.6008 -4340.6096 -4327.7184 LINE MINIMIZER BRACKET: DX 0.000351527 3.70107e-05 DU -0.27148 0.00049978 DUDX -1491.3 -18.525 136.802 PRESSURE: 2595 -4441.26 -84.6872 -60.9215 -84.6872 -4534.87 18.2457 -60.9215 18.2457 -4043.93 GPRESSURE: 2595 -4425.35 -83.594 -57.6921 -87.1095 -4522.1 20.2636 -59.7613 18.8283 -4035.28 ENERGY: 2595 2581.4440 3611.2424 5562.6454 9.3405 -90616.4871 2256.3157 0.0000 0.0000 0.0000 -76595.4990 0.0000 -76595.4990 -76595.4990 0.0000 -4340.0215 -4327.5803 329585.6008 -4340.0215 -4327.5803 LINE MINIMIZER BRACKET: DX 0.000351527 1.07033e-05 DU -0.27148 0.000992861 DUDX -1491.3 -18.525 26.3863 PRESSURE: 2596 -4441.04 -84.6438 -60.9292 -84.6438 -4534.62 18.2807 -60.9292 18.2807 -4043.77 GPRESSURE: 2596 -4425.28 -83.5796 -57.6864 -87.0707 -4522.03 20.2815 -59.7653 18.857 -4035.28 ENERGY: 2596 2581.3810 3611.2247 5562.6468 9.3405 -90616.4116 2256.3187 0.0000 0.0000 0.0000 -76595.5000 0.0000 -76595.5000 -76595.5000 0.0000 -4339.8088 -4327.5323 329585.6008 -4339.8088 -4327.5323 LINE MINIMIZER BRACKET: DX 1.07033e-06 9.63296e-06 DU -2.88558e-05 0.00102172 DUDX -18.525 -14.0315 26.3863 PRESSURE: 2597 -4441.06 -84.6484 -60.9311 -84.6484 -4534.64 18.2782 -60.9311 18.2782 -4043.78 GPRESSURE: 2597 -4425.29 -83.5813 -57.6895 -87.0748 -4522.04 20.2807 -59.7675 18.8551 -4035.28 ENERGY: 2597 2581.3873 3611.2264 5562.6467 9.3405 -90616.4175 2256.3184 0.0000 0.0000 0.0000 -76595.4983 0.0000 -76595.4983 -76595.4983 0.0000 -4339.8281 -4327.5353 329585.6008 -4339.8281 -4327.5353 LINE MINIMIZER BRACKET: DX 1.07033e-06 9.63296e-07 DU -2.88558e-05 0.00172417 DUDX -18.525 -14.0315 -9.99483 PRESSURE: 2598 -4441.04 -84.6438 -60.9292 -84.6438 -4534.62 18.2807 -60.9292 18.2807 -4043.77 GPRESSURE: 2598 -4425.28 -83.5796 -57.6864 -87.0707 -4522.03 20.2815 -59.7653 18.857 -4035.28 ENERGY: 2598 2581.3810 3611.2247 5562.6468 9.3405 -90616.4116 2256.3187 0.0000 0.0000 0.0000 -76595.5000 0.0000 -76595.5000 -76595.5000 0.0000 -4339.8088 -4327.5323 329585.6008 -4339.8088 -4327.5323 LINE MINIMIZER REDUCING GRADIENT FROM 4613.11 TO 4.61311 PRESSURE: 2599 -4444.52 -85.7067 -60.2819 -85.7067 -4537.7 19.8351 -60.2819 19.8351 -4049.18 GPRESSURE: 2599 -4425.21 -83.694 -57.7604 -87.0191 -4522.56 22.5804 -59.726 21.0366 -4036.74 ENERGY: 2599 2582.9949 3611.6177 5562.5352 9.3252 -90619.6025 2256.2205 0.0000 0.0000 0.0000 -76596.9089 0.0000 -76596.9089 -76596.9089 0.0000 -4343.8010 -4328.1701 329585.6008 -4343.8010 -4328.1701 PRESSURE: 2600 -4448.2 -86.7686 -59.6466 -86.7686 -4541.15 21.4188 -59.6466 21.4188 -4054.8 GPRESSURE: 2600 -4425.07 -83.8035 -57.8454 -86.9705 -4523.17 24.8966 -59.6963 23.2341 -4038.16 TIMING: 2600 CPU: 1010.98, 0.383801/step Wall: 1010.98, 0.383801/step, 0.149256 hours remaining, 2553.117188 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 2584.9070 3612.1239 5562.4302 9.3191 -90622.7699 2256.1476 0.0000 0.0000 0.0000 -76597.8421 0.0000 -76597.8421 -76597.8421 0.0000 -4348.0516 -4328.7995 329585.6008 -4348.0516 -4328.7995 PRESSURE: 2601 -4456.75 -88.781 -58.3702 -88.781 -4549.03 24.4748 -58.3702 24.4748 -4066.97 GPRESSURE: 2601 -4425.19 -83.8936 -58.0071 -86.7411 -4524.49 29.4016 -59.6157 27.4914 -4041.18 ENERGY: 2601 2589.6263 3613.4761 5562.2404 9.3341 -90629.2547 2256.0794 0.0000 0.0000 0.0000 -76598.4984 0.0000 -76598.4984 -76598.4984 0.0000 -4357.5844 -4330.2891 329585.6008 -4357.5844 -4330.2891 PRESSURE: 2602 -4477.16 -92.918 -55.9479 -92.918 -4568.52 30.831 -55.9479 30.831 -4094.51 GPRESSURE: 2602 -4425.59 -84.1228 -58.4415 -86.3701 -4527.4 38.5581 -59.5412 36.1207 -4047.42 ENERGY: 2602 2602.6536 3617.5390 5561.9419 9.4731 -90642.2281 2256.2710 0.0000 0.0000 0.0000 -76594.3495 0.0000 -76594.3495 -76594.3495 0.0000 -4380.0636 -4333.4711 329585.6008 -4380.0636 -4333.4711 LINE MINIMIZER BRACKET: DX 0.000707804 0.00141561 DU -0.656303 4.14892 DUDX -2105.44 410.615 5478.43 PRESSURE: 2603 -4455.38 -88.4828 -58.5869 -88.4828 -4547.74 24.0252 -58.5869 24.0252 -4065.04 GPRESSURE: 2603 -4425.18 -83.8908 -58.0038 -86.7868 -4524.28 28.7335 -59.6507 26.8613 -4040.72 ENERGY: 2603 2588.8245 3613.2392 5562.2678 9.3294 -90628.2631 2256.0830 0.0000 0.0000 0.0000 -76598.5193 0.0000 -76598.5193 -76598.5193 0.0000 -4356.0517 -4330.0605 329585.6008 -4356.0517 -4330.0605 LINE MINIMIZER BRACKET: DX 0.000599184 0.00010862 DU -0.677125 0.0208224 DUDX -2105.44 23.9508 410.615 PRESSURE: 2604 -4454.66 -88.3129 -58.6905 -88.3129 -4547.05 23.7666 -58.6905 23.7666 -4063.98 GPRESSURE: 2604 -4425.21 -83.8836 -57.9868 -86.8066 -4524.18 28.3527 -59.6534 26.5019 -4040.46 ENERGY: 2604 2588.3943 3613.1130 5562.2832 9.3272 -90627.7276 2256.0860 0.0000 0.0000 0.0000 -76598.5239 0.0000 -76598.5239 -76598.5239 0.0000 -4355.2311 -4329.9483 329585.6008 -4355.2311 -4329.9483 LINE MINIMIZER BRACKET: DX 0.000539265 5.99184e-05 DU -0.681726 0.00460109 DUDX -2105.44 -189.234 23.9508 PRESSURE: 2605 -4454.93 -88.3659 -58.65 -88.3659 -4547.28 23.8641 -58.65 23.8641 -4064.35 GPRESSURE: 2605 -4425.21 -83.8788 -57.9895 -86.7923 -4524.2 28.4928 -59.649 26.6354 -4040.55 ENERGY: 2605 2588.5463 3613.1575 5562.2777 9.3279 -90627.9184 2256.0849 0.0000 0.0000 0.0000 -76598.5241 0.0000 -76598.5241 -76598.5241 0.0000 -4355.5225 -4329.9888 329585.6008 -4355.5225 -4329.9888 LINE MINIMIZER BRACKET: DX 2.13113e-05 3.86071e-05 DU -0.000258964 0.00486005 DUDX -189.234 -113.4 23.9508 PRESSURE: 2606 -4455.05 -88.3895 -58.636 -88.3895 -4547.41 23.9035 -58.636 23.9035 -4064.52 GPRESSURE: 2606 -4425.22 -83.8773 -57.9939 -86.7869 -4524.24 28.5511 -59.6503 26.6899 -4040.59 ENERGY: 2606 2588.6119 3613.1768 5562.2753 9.3283 -90628.0086 2256.0844 0.0000 0.0000 0.0000 -76598.5319 0.0000 -76598.5319 -76598.5319 0.0000 -4355.6575 -4330.0159 329585.6008 -4355.6575 -4330.0159 LINE MINIMIZER BRACKET: DX 9.14816e-06 2.94589e-05 DU -0.0078262 0.0126862 DUDX -113.4 -80.8138 23.9508 PRESSURE: 2607 -4455.08 -88.3996 -58.6265 -88.3996 -4547.44 23.9151 -58.6265 23.9151 -4064.56 GPRESSURE: 2607 -4425.21 -83.8792 -57.9903 -86.7878 -4524.24 28.5686 -59.6458 26.7066 -4040.6 ENERGY: 2607 2588.6331 3613.1830 5562.2746 9.3284 -90628.0315 2256.0843 0.0000 0.0000 0.0000 -76598.5282 0.0000 -76598.5282 -76598.5282 0.0000 -4355.6939 -4330.0174 329585.6008 -4355.6939 -4330.0174 LINE MINIMIZER BRACKET: DX 9.14816e-06 2.94589e-06 DU -0.0078262 0.00373086 DUDX -113.4 -80.8138 -70.3127 PRESSURE: 2608 -4455.05 -88.3895 -58.636 -88.3895 -4547.41 23.9035 -58.636 23.9035 -4064.52 GPRESSURE: 2608 -4425.22 -83.8773 -57.9939 -86.7869 -4524.24 28.5511 -59.6503 26.6899 -4040.59 ENERGY: 2608 2588.6119 3613.1768 5562.2753 9.3283 -90628.0086 2256.0844 0.0000 0.0000 0.0000 -76598.5319 0.0000 -76598.5319 -76598.5319 0.0000 -4355.6575 -4330.0159 329585.6008 -4355.6575 -4330.0159 LINE MINIMIZER REDUCING GRADIENT FROM 4399.63 TO 4.39963 PRESSURE: 2609 -4436.82 -88.7995 -56.7309 -88.7995 -4528.63 22.8107 -56.7309 22.8107 -4050.8 GPRESSURE: 2609 -4423.17 -84.3032 -57.96 -86.7052 -4523.32 26.248 -58.8581 24.8271 -4040.69 ENERGY: 2609 2583.3460 3612.9437 5562.0120 9.3383 -90623.8369 2255.5354 0.0000 0.0000 0.0000 -76600.6615 0.0000 -76600.6615 -76600.6615 0.0000 -4338.7468 -4329.0628 329585.6008 -4338.7468 -4329.0628 PRESSURE: 2610 -4419.69 -89.2317 -54.877 -89.2317 -4511.12 21.7843 -54.877 21.7843 -4038.23 GPRESSURE: 2610 -4421.25 -84.7377 -57.9573 -86.6409 -4522.62 23.9823 -58.0984 22.979 -4041.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2579.5173 3613.1776 5561.7729 9.3842 -90619.7331 2255.0857 0.0000 0.0000 0.0000 -76600.7953 0.0000 -76600.7953 -76600.7953 0.0000 -4323.0156 -4328.2953 329585.6008 -4323.0156 -4328.2953 PRESSURE: 2611 -4388.98 -90.142 -51.3638 -90.142 -4479.68 19.7278 -51.3638 19.7278 -4016.16 GPRESSURE: 2611 -4417.96 -85.6289 -58.1343 -86.5403 -4521.6 19.3401 -56.7269 19.1759 -4041.93 ENERGY: 2611 2576.1752 3615.0447 5561.3695 9.5836 -90611.6125 2254.5001 0.0000 0.0000 0.0000 -76594.9394 0.0000 -76594.9394 -76594.9394 0.0000 -4294.9410 -4327.1637 329585.6008 -4294.9410 -4327.1637 LINE MINIMIZER BRACKET: DX 0.000718538 0.00143708 DU -0.133878 5.85596 DUDX -1579.8 1245.63 6921.37 PRESSURE: 2612 -4427.06 -89.0401 -55.6855 -89.0401 -4518.62 22.203 -55.6855 22.203 -4043.62 GPRESSURE: 2612 -4422.13 -84.5454 -57.9623 -86.6666 -4522.94 24.9442 -58.436 23.7591 -4040.91 ENERGY: 2612 2581.0060 3613.0185 5561.8739 9.3598 -90621.5551 2255.2688 0.0000 0.0000 0.0000 -76601.0281 0.0000 -76601.0281 -76601.0281 0.0000 -4329.7664 -4328.6599 329585.6008 -4329.7664 -4328.6599 LINE MINIMIZER BRACKET: DX 0.000406016 0.000312522 DU -0.366635 0.232757 DUDX -1579.8 15.9474 1245.63 PRESSURE: 2613 -4428.04 -89.0049 -55.7864 -89.0049 -4519.63 22.2694 -55.7864 22.2694 -4044.34 GPRESSURE: 2613 -4422.26 -84.5089 -57.9584 -86.6578 -4523 25.0812 -58.475 23.8715 -4040.9 ENERGY: 2613 2581.2193 3613.0043 5561.8874 9.3571 -90621.8010 2255.2940 0.0000 0.0000 0.0000 -76601.0388 0.0000 -76601.0388 -76601.0388 0.0000 -4330.6694 -4328.7192 329585.6008 -4330.6694 -4328.7192 LINE MINIMIZER BRACKET: DX 0.000365414 4.06016e-05 DU -0.377311 0.0106766 DUDX -1579.8 -143.682 15.9474 PRESSURE: 2614 -4427.87 -89.0086 -55.7678 -89.0086 -4519.45 22.2573 -55.7678 22.2573 -4044.22 GPRESSURE: 2614 -4422.23 -84.5126 -57.9584 -86.657 -4522.99 25.0572 -58.4677 23.8518 -4040.91 ENERGY: 2614 2581.1813 3613.0067 5561.8850 9.3576 -90621.7580 2255.2896 0.0000 0.0000 0.0000 -76601.0378 0.0000 -76601.0378 -76601.0378 0.0000 -4330.5101 -4328.7094 329585.6008 -4330.5101 -4328.7094 LINE MINIMIZER BRACKET: DX 0.000365414 7.17302e-06 DU -0.377311 0.000983518 DUDX -1579.8 -143.682 -115.482 PRESSURE: 2615 -4428.04 -89.0049 -55.7864 -89.0049 -4519.63 22.2694 -55.7864 22.2694 -4044.34 GPRESSURE: 2615 -4422.26 -84.5089 -57.9584 -86.6578 -4523 25.0812 -58.475 23.8715 -4040.9 ENERGY: 2615 2581.2193 3613.0043 5561.8874 9.3571 -90621.8010 2255.2940 0.0000 0.0000 0.0000 -76601.0388 0.0000 -76601.0388 -76601.0388 0.0000 -4330.6694 -4328.7192 329585.6008 -4330.6694 -4328.7192 LINE MINIMIZER REDUCING GRADIENT FROM 4224.29 TO 4.22429 PRESSURE: 2616 -4413.76 -89.2178 -53.7653 -89.2178 -4501.29 21.6752 -53.7653 21.6752 -4025.36 GPRESSURE: 2616 -4423.7 -85.54 -57.8777 -87.2792 -4517.35 23.201 -56.1354 22.0533 -4034.27 ENERGY: 2616 2575.9478 3612.9199 5561.6855 9.4076 -90617.4730 2254.5160 0.0000 0.0000 0.0000 -76602.9962 0.0000 -76602.9962 -76602.9962 0.0000 -4313.4693 -4325.1038 329585.6008 -4313.4693 -4325.1038 PRESSURE: 2617 -4400.68 -89.3865 -51.8565 -89.3865 -4484.16 21.0446 -51.8565 21.0446 -4007.43 GPRESSURE: 2617 -4425.42 -86.5202 -57.8877 -87.8657 -4511.91 21.2675 -53.8811 20.1732 -4027.82 ENERGY: 2617 2572.1895 3613.3341 5561.5149 9.4980 -90613.2207 2253.8282 0.0000 0.0000 0.0000 -76602.8559 0.0000 -76602.8559 -76602.8559 0.0000 -4297.4250 -4321.7153 329585.6008 -4297.4250 -4321.7153 LINE MINIMIZER BRACKET: DX 0.00072515 0.00072515 DU -1.95743 0.140263 DUDX -4224.29 -1282.34 1667.04 PRESSURE: 2618 -4407.95 -89.2686 -52.9021 -89.2686 -4493.68 21.4206 -52.9021 21.4206 -4017.41 GPRESSURE: 2618 -4424.43 -85.9451 -57.8494 -87.5117 -4514.94 22.3819 -55.1252 21.2572 -4031.41 ENERGY: 2618 2574.1290 3613.0386 5561.6075 9.4419 -90615.6071 2254.2059 0.0000 0.0000 0.0000 -76603.1842 0.0000 -76603.1842 -76603.1842 0.0000 -4306.3461 -4323.5926 329585.6008 -4306.3461 -4323.5926 LINE MINIMIZER BRACKET: DX 0.000315053 0.000410097 DU -0.187996 0.328259 DUDX -1282.34 -2.04801 1667.04 LINE MINIMIZER REDUCING GRADIENT FROM 4583.35 TO 4.58335 PRESSURE: 2619 -4407.16 -88.2558 -53.7138 -88.2558 -4499.05 21.3945 -53.7138 21.3945 -4022.43 GPRESSURE: 2619 -4422.28 -85.0094 -58.3351 -86.702 -4516.59 22.3522 -55.0826 20.9632 -4034.06 ENERGY: 2619 2575.1246 3613.4985 5561.5530 9.4752 -90618.1486 2254.0176 0.0000 0.0000 0.0000 -76604.4797 0.0000 -76604.4797 -76604.4797 0.0000 -4309.5439 -4324.3086 329585.6008 -4309.5439 -4324.3086 PRESSURE: 2620 -4406.72 -87.2719 -54.4656 -87.2719 -4504.73 21.406 -54.4656 21.406 -4027.73 GPRESSURE: 2620 -4420.23 -84.1091 -58.7611 -85.9209 -4518.28 22.346 -54.9738 20.7003 -4036.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2576.4465 3614.0569 5561.5055 9.5173 -90620.7221 2253.8539 0.0000 0.0000 0.0000 -76605.3421 0.0000 -76605.3421 -76605.3421 0.0000 -4313.0570 -4325.0868 329585.6008 -4313.0570 -4325.0868 PRESSURE: 2621 -4406.82 -85.3344 -56.0032 -85.3344 -4516.92 21.4408 -56.0032 21.4408 -4039.09 GPRESSURE: 2621 -4416.36 -82.3439 -59.6474 -84.3825 -4521.67 22.3328 -54.7827 20.169 -4042.19 ENERGY: 2621 2580.0694 3615.4691 5561.4314 9.6278 -90625.8953 2253.6022 0.0000 0.0000 0.0000 -76605.6954 0.0000 -76605.6954 -76605.6954 0.0000 -4320.9454 -4326.7399 329585.6008 -4320.9454 -4326.7399 PRESSURE: 2622 -4410.88 -81.3399 -59.1292 -81.3399 -4545.12 21.4568 -59.1292 21.4568 -4065.04 GPRESSURE: 2622 -4409.43 -78.6916 -61.4486 -81.2221 -4528.96 22.1723 -54.4235 18.9487 -4053.43 ENERGY: 2622 2591.2390 3619.4772 5561.3659 9.9530 -90636.5051 2253.4140 0.0000 0.0000 0.0000 -76601.0560 0.0000 -76601.0560 -76601.0560 0.0000 -4340.3474 -4330.6062 329585.6008 -4340.3474 -4330.6062 LINE MINIMIZER BRACKET: DX 0.000674501 0.001349 DU -0.353318 4.63932 DUDX -1887.7 814.115 6246.58 PRESSURE: 2623 -4406.67 -85.9172 -55.505 -85.9172 -4513.07 21.4113 -55.505 21.4113 -4035.53 GPRESSURE: 2623 -4417.53 -82.8742 -59.3487 -84.8419 -4520.62 22.3202 -54.8123 20.3153 -4040.53 ENERGY: 2623 2578.8289 3614.9977 5561.4510 9.5905 -90624.3191 2253.6679 0.0000 0.0000 0.0000 -76605.7831 0.0000 -76605.7831 -76605.7831 0.0000 -4318.4256 -4326.2259 329585.6008 -4318.4256 -4326.2259 LINE MINIMIZER BRACKET: DX 0.000469289 0.000205212 DU -0.441014 0.0876962 DUDX -1887.7 -8.77294 814.115 PRESSURE: 2624 -4406.67 -85.8397 -55.5627 -85.8397 -4513.46 21.4254 -55.5627 21.4254 -4035.88 GPRESSURE: 2624 -4417.4 -82.8007 -59.3866 -84.7765 -4520.73 22.333 -54.8172 20.3127 -4040.69 ENERGY: 2624 2578.9475 3615.0432 5561.4490 9.5941 -90624.4719 2253.6609 0.0000 0.0000 0.0000 -76605.7772 0.0000 -76605.7772 -76605.7772 0.0000 -4318.6672 -4326.2715 329585.6008 -4318.6672 -4326.2715 LINE MINIMIZER BRACKET: DX 0.000469289 2.05212e-05 DU -0.441014 0.00590248 DUDX -1887.7 -8.77294 73.4431 PRESSURE: 2625 -4406.67 -85.91 -55.509 -85.91 -4513.11 21.4134 -55.509 21.4134 -4035.57 GPRESSURE: 2625 -4417.51 -82.8674 -59.3506 -84.8358 -4520.63 22.3225 -54.8109 20.3157 -4040.55 ENERGY: 2625 2578.8407 3615.0022 5561.4508 9.5909 -90624.3362 2253.6672 0.0000 0.0000 0.0000 -76605.7844 0.0000 -76605.7844 -76605.7844 0.0000 -4318.4519 -4326.2325 329585.6008 -4318.4519 -4326.2325 LINE MINIMIZER BRACKET: DX 2.05212e-06 1.84691e-05 DU -0.00131068 0.00721316 DUDX -8.77294 -0.557463 73.4431 LINE MINIMIZER REDUCING GRADIENT FROM 4708.02 TO 4.70802 PRESSURE: 2626 -4420.12 -84.8728 -55.0268 -84.8728 -4524.01 21.9595 -55.0268 21.9595 -4049.89 GPRESSURE: 2626 -4419.76 -82.8784 -56.8948 -85.3467 -4519.62 23.0988 -53.1806 21.0065 -4042.81 ENERGY: 2626 2582.9738 3615.6025 5561.3993 9.5905 -90631.1750 2253.4995 0.0000 0.0000 0.0000 -76608.1093 0.0000 -76608.1093 -76608.1093 0.0000 -4331.3408 -4327.3981 329585.6008 -4331.3408 -4327.3981 PRESSURE: 2627 -4434.83 -83.7883 -54.5133 -83.7883 -4536.17 22.5686 -54.5133 22.5686 -4065.18 GPRESSURE: 2627 -4422.22 -82.8264 -54.3836 -85.7993 -4518.74 23.9101 -51.4956 21.7192 -4045.06 ENERGY: 2627 2588.2633 3616.5958 5561.3691 9.6150 -90638.0524 2253.4311 0.0000 0.0000 0.0000 -76608.7781 0.0000 -76608.7781 -76608.7781 0.0000 -4345.3914 -4328.6726 329585.6008 -4345.3914 -4328.6726 PRESSURE: 2628 -4467.78 -81.629 -53.5253 -81.629 -4563.98 23.8136 -53.5253 23.8136 -4099.17 GPRESSURE: 2628 -4427.54 -82.7277 -49.3251 -86.6861 -4517.12 25.4893 -48.0615 23.0874 -4049.99 ENERGY: 2628 2602.3226 3619.7621 5561.3723 9.7382 -90651.9329 2253.6078 0.0000 0.0000 0.0000 -76605.1299 0.0000 -76605.1299 -76605.1299 0.0000 -4376.9762 -4331.5483 329585.6008 -4376.9762 -4331.5483 LINE MINIMIZER BRACKET: DX 0.000658875 0.00131775 DU -0.668747 3.64817 DUDX -2211.28 293.625 5339.85 PRESSURE: 2629 -4433.13 -83.8954 -54.5547 -83.8954 -4534.75 22.5197 -54.5547 22.5197 -4063.39 GPRESSURE: 2629 -4421.94 -82.819 -54.6519 -85.7336 -4518.83 23.8397 -51.6719 21.6605 -4044.79 ENERGY: 2629 2587.6122 3616.4648 5561.3714 9.6110 -90637.2775 2253.4337 0.0000 0.0000 0.0000 -76608.7844 0.0000 -76608.7844 -76608.7844 0.0000 -4343.7558 -4328.5226 329585.6008 -4343.7558 -4328.5226 LINE MINIMIZER BRACKET: DX 0.000584956 7.39191e-05 DU -0.675036 0.00628859 DUDX -2211.28 12.0216 293.625 PRESSURE: 2630 -4431.8 -83.996 -54.6011 -83.996 -4533.64 22.4421 -54.6011 22.4421 -4062.03 GPRESSURE: 2630 -4421.73 -82.8291 -54.8751 -85.6972 -4518.92 23.7461 -51.823 21.5728 -4044.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2587.1073 3616.3646 5561.3735 9.6081 -90636.6784 2253.4367 0.0000 0.0000 0.0000 -76608.7882 0.0000 -76608.7882 -76608.7882 0.0000 -4342.4878 -4328.4211 329585.6008 -4342.4878 -4328.4211 LINE MINIMIZER BRACKET: DX 0.00052646 5.84956e-05 DU -0.678885 0.00384864 DUDX -2211.28 -210.613 12.0216 PRESSURE: 2631 -4432.3 -83.9547 -54.5814 -83.9547 -4534.04 22.4763 -54.5814 22.4763 -4062.55 GPRESSURE: 2631 -4421.81 -82.8226 -54.7877 -85.708 -4518.87 23.7863 -51.7641 21.6103 -4044.68 ENERGY: 2631 2587.2985 3616.4024 5561.3727 9.6092 -90636.9021 2253.4355 0.0000 0.0000 0.0000 -76608.7838 0.0000 -76608.7838 -76608.7838 0.0000 -4342.9645 -4328.4543 329585.6008 -4342.9645 -4328.4543 LINE MINIMIZER BRACKET: DX 0.00052646 2.22859e-05 DU -0.678885 0.00442034 DUDX -2211.28 -210.613 -125.828 PRESSURE: 2632 -4431.8 -83.996 -54.6011 -83.996 -4533.64 22.4421 -54.6011 22.4421 -4062.03 GPRESSURE: 2632 -4421.73 -82.8291 -54.8751 -85.6972 -4518.92 23.7461 -51.823 21.5728 -4044.61 ENERGY: 2632 2587.1073 3616.3646 5561.3735 9.6081 -90636.6784 2253.4367 0.0000 0.0000 0.0000 -76608.7882 0.0000 -76608.7882 -76608.7882 0.0000 -4342.4878 -4328.4211 329585.6008 -4342.4878 -4328.4211 LINE MINIMIZER REDUCING GRADIENT FROM 4539.84 TO 4.53984 PRESSURE: 2633 -4429.28 -82.6524 -56.9467 -82.6524 -4527.27 21.6083 -56.9467 21.6083 -4054.21 GPRESSURE: 2633 -4425.36 -83.0524 -57.4543 -84.9776 -4520.32 23.181 -54.3926 20.665 -4042.82 ENERGY: 2633 2583.2360 3615.3178 5561.2534 9.5479 -90633.2690 2252.9788 0.0000 0.0000 0.0000 -76610.9350 0.0000 -76610.9350 -76610.9350 0.0000 -4336.9205 -4329.5012 329585.6008 -4336.9205 -4329.5012 PRESSURE: 2634 -4427.99 -81.3067 -59.3578 -81.3067 -4522.15 20.7086 -59.3578 20.7086 -4047.5 GPRESSURE: 2634 -4429.22 -83.2913 -60.0693 -84.2524 -4521.9 22.5533 -56.9949 19.689 -4041.22 ENERGY: 2634 2580.6015 3614.7166 5561.1569 9.5207 -90629.9569 2252.6099 0.0000 0.0000 0.0000 -76611.3514 0.0000 -76611.3514 -76611.3514 0.0000 -4332.5472 -4330.7804 329585.6008 -4332.5472 -4330.7804 PRESSURE: 2635 -4428.83 -78.6336 -64.174 -78.6336 -4515.28 18.9528 -64.174 18.9528 -4037.43 GPRESSURE: 2635 -4437.39 -83.8201 -65.2131 -82.8599 -4525.23 21.3534 -62.0979 17.7631 -4038.62 ENERGY: 2635 2579.0466 3614.8504 5561.0343 9.5660 -90623.4646 2252.1528 0.0000 0.0000 0.0000 -76606.8144 0.0000 -76606.8144 -76606.8144 0.0000 -4327.1820 -4333.7444 329585.6008 -4327.1820 -4333.7444 LINE MINIMIZER BRACKET: DX 0.000676066 0.00135213 DU -0.41642 4.53701 DUDX -1904.59 736.005 6041.88 PRESSURE: 2636 -4428.28 -81.6826 -58.6932 -81.6826 -4523.46 20.9636 -58.6932 20.9636 -4049.23 GPRESSURE: 2636 -4428.2 -83.2356 -59.3522 -84.4564 -4521.5 22.733 -56.2802 19.9658 -4041.65 ENERGY: 2636 2581.1960 3614.8361 5561.1808 9.5248 -90630.8803 2252.7013 0.0000 0.0000 0.0000 -76611.4412 0.0000 -76611.4412 -76611.4412 0.0000 -4333.6565 -4330.4486 329585.6008 -4333.6565 -4330.4486 LINE MINIMIZER BRACKET: DX 0.00049204 0.000184026 DU -0.506173 0.0897533 DUDX -1904.59 16.6188 736.005 PRESSURE: 2637 -4428.37 -81.7838 -58.5192 -81.7838 -4523.83 21.0399 -58.5192 21.0399 -4049.7 GPRESSURE: 2637 -4427.93 -83.2199 -59.1645 -84.5117 -4521.39 22.7899 -56.0921 20.0484 -4041.76 ENERGY: 2637 2581.3706 3614.8737 5561.1875 9.5263 -90631.1269 2252.7269 0.0000 0.0000 0.0000 -76611.4420 0.0000 -76611.4420 -76611.4420 0.0000 -4333.9664 -4330.3612 329585.6008 -4333.9664 -4330.3612 LINE MINIMIZER BRACKET: DX 0.000442836 4.9204e-05 DU -0.506974 0.000801256 DUDX -1904.59 -175.692 16.6188 PRESSURE: 2638 -4428.33 -81.727 -58.5939 -81.727 -4523.67 21.0019 -58.5939 21.0019 -4049.48 GPRESSURE: 2638 -4428.06 -83.2171 -59.2465 -84.4758 -4521.44 22.7595 -56.1727 20.0071 -4041.71 ENERGY: 2638 2581.2899 3614.8562 5561.1844 9.5256 -90631.0157 2252.7151 0.0000 0.0000 0.0000 -76611.4445 0.0000 -76611.4445 -76611.4445 0.0000 -4333.8258 -4330.4029 329585.6008 -4333.8258 -4330.4029 LINE MINIMIZER BRACKET: DX 2.25151e-05 2.66889e-05 DU -0.00246806 0.00326932 DUDX -175.692 -87.6447 16.6188 PRESSURE: 2639 -4428.31 -81.7185 -58.6091 -81.7185 -4523.62 20.9933 -58.6091 20.9933 -4049.43 GPRESSURE: 2639 -4428.08 -83.2213 -59.2629 -84.4722 -4521.45 22.7536 -56.1899 19.998 -4041.7 ENERGY: 2639 2581.2702 3614.8520 5561.1836 9.5254 -90630.9862 2252.7122 0.0000 0.0000 0.0000 -76611.4428 0.0000 -76611.4428 -76611.4428 0.0000 -4333.7890 -4330.4110 329585.6008 -4333.7890 -4330.4110 LINE MINIMIZER BRACKET: DX 2.25151e-05 5.5656e-06 DU -0.00246806 0.00166703 DUDX -175.692 -87.6447 -65.8956 PRESSURE: 2640 -4428.33 -81.727 -58.5939 -81.727 -4523.67 21.0019 -58.5939 21.0019 -4049.48 GPRESSURE: 2640 -4428.06 -83.2171 -59.2465 -84.4758 -4521.44 22.7595 -56.1727 20.0071 -4041.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2581.2899 3614.8562 5561.1844 9.5256 -90631.0157 2252.7151 0.0000 0.0000 0.0000 -76611.4445 0.0000 -76611.4445 -76611.4445 0.0000 -4333.8258 -4330.4029 329585.6008 -4333.8258 -4330.4029 LINE MINIMIZER REDUCING GRADIENT FROM 3936.55 TO 3.93655 PRESSURE: 2641 -4415.14 -82.6554 -61.0279 -82.6554 -4513.92 21.3589 -61.0279 21.3589 -4036.84 GPRESSURE: 2641 -4423.86 -84.0736 -62.1975 -84.7748 -4520.81 24.8999 -59.5508 21.4424 -4042.63 ENERGY: 2641 2577.2585 3612.9896 5560.9419 9.4810 -90625.9210 2251.7987 0.0000 0.0000 0.0000 -76613.4513 0.0000 -76613.4513 -76613.4513 0.0000 -4321.9635 -4329.0992 329585.6008 -4321.9635 -4329.0992 PRESSURE: 2642 -4402.88 -83.5616 -63.5147 -83.5616 -4505.06 21.7741 -63.5147 21.7741 -4025.07 GPRESSURE: 2642 -4419.75 -84.9284 -65.1592 -85.0673 -4520.15 27.0766 -62.922 22.9178 -4043.63 ENERGY: 2642 2574.3471 3611.4892 5560.7196 9.4636 -90620.7981 2250.9596 0.0000 0.0000 0.0000 -76613.8191 0.0000 -76613.8191 -76613.8191 0.0000 -4311.0064 -4327.8427 329585.6008 -4311.0064 -4327.8427 PRESSURE: 2643 -4381.32 -85.2923 -68.6077 -85.2923 -4490.79 22.4926 -68.6077 22.4926 -4004.43 GPRESSURE: 2643 -4411.93 -86.6033 -71.0538 -85.6147 -4519.5 31.2865 -69.6094 25.7157 -4046.1 ENERGY: 2643 2571.8833 3609.5865 5560.3341 9.5085 -90610.7981 2249.5252 0.0000 0.0000 0.0000 -76609.9605 0.0000 -76609.9605 -76609.9605 0.0000 -4292.1826 -4325.8421 329585.6008 -4292.1826 -4325.8421 LINE MINIMIZER BRACKET: DX 0.000704808 0.00140962 DU -0.367803 3.85855 DUDX -1708.15 521.992 4991.84 PRESSURE: 2644 -4405.89 -83.3386 -62.8834 -83.3386 -4507.19 21.6678 -62.8834 21.6678 -4027.93 GPRESSURE: 2644 -4420.8 -84.7152 -64.4127 -84.9956 -4520.32 26.5285 -62.0762 22.5458 -4043.38 ENERGY: 2644 2574.9701 3611.8300 5560.7733 9.4654 -90622.0908 2251.1620 0.0000 0.0000 0.0000 -76613.8900 0.0000 -76613.8900 -76613.8900 0.0000 -4313.6720 -4328.1640 329585.6008 -4313.6720 -4328.1640 LINE MINIMIZER BRACKET: DX 0.000528582 0.000176226 DU -0.438712 0.0709091 DUDX -1708.15 -35.9346 521.992 PRESSURE: 2645 -4405.58 -83.3621 -62.9502 -83.3621 -4506.99 21.6807 -62.9502 21.6807 -4027.63 GPRESSURE: 2645 -4420.69 -84.7376 -64.4913 -85.004 -4520.31 26.5856 -62.1655 22.5856 -4043.39 ENERGY: 2645 2574.9047 3611.7949 5560.7679 9.4651 -90621.9594 2251.1415 0.0000 0.0000 0.0000 -76613.8853 0.0000 -76613.8853 -76613.8853 0.0000 -4313.4005 -4328.1291 329585.6008 -4313.4005 -4328.1291 LINE MINIMIZER BRACKET: DX 0.000528582 1.76226e-05 DU -0.438712 0.00465283 DUDX -1708.15 -35.9346 19.8441 PRESSURE: 2646 -4405.86 -83.3399 -62.8891 -83.3399 -4507.17 21.6689 -62.8891 21.6689 -4027.9 GPRESSURE: 2646 -4420.79 -84.7163 -64.4197 -84.9953 -4520.31 26.5339 -62.0842 22.5495 -4043.38 ENERGY: 2646 2574.9635 3611.8265 5560.7728 9.4654 -90622.0776 2251.1599 0.0000 0.0000 0.0000 -76613.8894 0.0000 -76613.8894 -76613.8894 0.0000 -4313.6448 -4328.1605 329585.6008 -4313.6448 -4328.1605 LINE MINIMIZER BRACKET: DX 0.000528582 1.76226e-06 DU -0.438712 0.0005319 DUDX -1708.15 -35.9346 -30.3556 PRESSURE: 2647 -4405.89 -83.3386 -62.8834 -83.3386 -4507.19 21.6678 -62.8834 21.6678 -4027.93 GPRESSURE: 2647 -4420.8 -84.7152 -64.4127 -84.9956 -4520.32 26.5285 -62.0762 22.5458 -4043.38 ENERGY: 2647 2574.9701 3611.8300 5560.7733 9.4654 -90622.0908 2251.1620 0.0000 0.0000 0.0000 -76613.8900 0.0000 -76613.8900 -76613.8900 0.0000 -4313.6720 -4328.1640 329585.6008 -4313.6720 -4328.1640 LINE MINIMIZER REDUCING GRADIENT FROM 4803.65 TO 4.80365 PRESSURE: 2648 -4418.75 -84.843 -60.1598 -84.843 -4522.1 21.0593 -60.1598 21.0593 -4039.04 GPRESSURE: 2648 -4423.79 -86.4691 -60.745 -86.6994 -4525.36 26.4861 -59.6316 22.6356 -4047.04 ENERGY: 2648 2577.3992 3611.5224 5560.5754 9.4322 -90625.8096 2250.8551 0.0000 0.0000 0.0000 -76616.0253 0.0000 -76616.0253 -76616.0253 0.0000 -4326.6296 -4332.0624 329585.6008 -4326.6296 -4332.0624 PRESSURE: 2649 -4432.75 -86.3213 -57.4434 -86.3213 -4538.07 20.4135 -57.4434 20.4135 -4051.12 GPRESSURE: 2649 -4426.87 -88.1914 -57.0247 -88.3693 -4530.34 26.3766 -57.1382 22.6813 -4050.72 ENERGY: 2649 2581.1399 3611.6590 5560.3987 9.4173 -90629.4692 2250.6415 0.0000 0.0000 0.0000 -76616.2128 0.0000 -76616.2128 -76616.2128 0.0000 -4340.6432 -4335.9769 329585.6008 -4340.6432 -4335.9769 PRESSURE: 2650 -4464.63 -89.2738 -52.0737 -89.2738 -4573.93 19.0903 -52.0737 19.0903 -4078.78 GPRESSURE: 2650 -4433.87 -91.6177 -49.4802 -91.6983 -4540.86 26.0662 -52.041 22.674 -4058.75 TIMING: 2650 CPU: 1030.11, 0.382467/step Wall: 1030.11, 0.382467/step, 0.143425 hours remaining, 2553.117188 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 2592.5738 3613.2651 5560.1072 9.4425 -90637.1424 2250.5122 0.0000 0.0000 0.0000 -76611.2417 0.0000 -76611.2417 -76611.2417 0.0000 -4372.4460 -4344.4953 329585.6008 -4372.4460 -4344.4953 LINE MINIMIZER BRACKET: DX 0.000624917 0.00124983 DU -0.187553 4.97116 DUDX -1869.32 1076.32 7012.33 PRESSURE: 2651 -4427.12 -85.7667 -58.4899 -85.7667 -4531.67 20.6893 -58.4899 20.6893 -4046.29 GPRESSURE: 2651 -4425.64 -87.5414 -58.4662 -87.7416 -4528.38 26.4447 -58.1046 22.6921 -4049.29 ENERGY: 2651 2579.5210 3611.5527 5560.4652 9.4209 -90628.0364 2250.7137 0.0000 0.0000 0.0000 -76616.3629 0.0000 -76616.3629 -76616.3629 0.0000 -4335.0281 -4334.4348 329585.6008 -4335.0281 -4334.4348 LINE MINIMIZER BRACKET: DX 0.000380588 0.000244329 DU -0.337576 0.150023 DUDX -1869.32 -76.949 1076.32 PRESSURE: 2652 -4427.69 -85.8113 -58.3806 -85.8113 -4532.29 20.6614 -58.3806 20.6614 -4046.76 GPRESSURE: 2652 -4425.77 -87.5959 -58.3173 -87.7939 -4528.56 26.4374 -58.0032 22.6897 -4049.43 ENERGY: 2652 2579.6738 3611.5603 5560.4584 9.4205 -90628.1773 2250.7058 0.0000 0.0000 0.0000 -76616.3585 0.0000 -76616.3585 -76616.3585 0.0000 -4335.5791 -4334.5852 329585.6008 -4335.5791 -4334.5852 LINE MINIMIZER BRACKET: DX 0.000380588 2.44329e-05 DU -0.337576 0.00432969 DUDX -1869.32 -76.949 38.2829 PRESSURE: 2653 -4427.21 -85.7754 -58.473 -85.7754 -4531.77 20.6863 -58.473 20.6863 -4046.36 GPRESSURE: 2653 -4425.66 -87.5513 -58.4432 -87.7512 -4528.41 26.4449 -58.0893 22.6928 -4049.31 ENERGY: 2653 2579.5440 3611.5538 5560.4642 9.4209 -90628.0587 2250.7125 0.0000 0.0000 0.0000 -76616.3633 0.0000 -76616.3633 -76616.3633 0.0000 -4335.1124 -4334.4586 329585.6008 -4335.1124 -4334.4586 LINE MINIMIZER BRACKET: DX 3.69868e-06 2.07342e-05 DU -0.000454833 0.00478453 DUDX -76.949 -59.5123 38.2829 PRESSURE: 2654 -4427.26 -85.7782 -58.4617 -85.7782 -4531.83 20.6824 -58.4617 20.6824 -4046.4 GPRESSURE: 2654 -4425.67 -87.5549 -58.4282 -87.7546 -4528.43 26.4428 -58.0788 22.6913 -4049.32 ENERGY: 2654 2579.5572 3611.5545 5560.4636 9.4208 -90628.0730 2250.7118 0.0000 0.0000 0.0000 -76616.3650 0.0000 -76616.3650 -76616.3650 0.0000 -4335.1627 -4334.4742 329585.6008 -4335.1627 -4334.4742 LINE MINIMIZER BRACKET: DX 2.12552e-06 1.86087e-05 DU -0.00173309 0.00651762 DUDX -59.5123 -49.4876 38.2829 PRESSURE: 2655 -4427.29 -85.7796 -58.4511 -85.7796 -4531.87 20.6805 -58.4511 20.6805 -4046.43 GPRESSURE: 2655 -4425.67 -87.5573 -58.415 -87.7564 -4528.44 26.4425 -58.0685 22.691 -4049.33 ENERGY: 2655 2579.5688 3611.5550 5560.4631 9.4208 -90628.0792 2250.7112 0.0000 0.0000 0.0000 -76616.3603 0.0000 -76616.3603 -76616.3603 0.0000 -4335.1994 -4334.4805 329585.6008 -4335.1994 -4334.4805 LINE MINIMIZER BRACKET: DX 2.12552e-06 1.86087e-06 DU -0.00173309 0.00474422 DUDX -59.5123 -49.4876 -40.7474 PRESSURE: 2656 -4427.26 -85.7782 -58.4617 -85.7782 -4531.83 20.6824 -58.4617 20.6824 -4046.4 GPRESSURE: 2656 -4425.67 -87.5549 -58.4282 -87.7546 -4528.43 26.4428 -58.0788 22.6913 -4049.32 ENERGY: 2656 2579.5572 3611.5545 5560.4636 9.4208 -90628.0730 2250.7118 0.0000 0.0000 0.0000 -76616.3650 0.0000 -76616.3650 -76616.3650 0.0000 -4335.1627 -4334.4742 329585.6008 -4335.1627 -4334.4742 LINE MINIMIZER REDUCING GRADIENT FROM 4546.3 TO 4.5463 PRESSURE: 2657 -4448.16 -83.6992 -59.1092 -83.6992 -4548.12 20.3472 -59.1092 20.3472 -4065.66 GPRESSURE: 2657 -4429.17 -85.8355 -57.8603 -86.0985 -4529.29 23.878 -58.6551 20.6264 -4049.82 ENERGY: 2657 2584.4464 3612.5348 5560.3423 9.3776 -90635.9802 2250.7369 0.0000 0.0000 0.0000 -76618.5422 0.0000 -76618.5422 -76618.5422 0.0000 -4353.9822 -4336.0914 329585.6008 -4353.9822 -4336.0914 PRESSURE: 2658 -4470.16 -81.6443 -59.8423 -81.6443 -4565.55 20.0238 -59.8423 20.0238 -4085.93 GPRESSURE: 2658 -4432.81 -84.1355 -57.3197 -84.471 -4530.2 21.3164 -59.2638 18.5661 -4050.39 ENERGY: 2658 2590.4036 3613.8577 5560.2397 9.3554 -90643.9309 2250.8553 0.0000 0.0000 0.0000 -76619.2192 0.0000 -76619.2192 -76619.2192 0.0000 -4373.8796 -4337.8030 329585.6008 -4373.8796 -4337.8030 PRESSURE: 2659 -4517.51 -77.738 -61.3784 -77.738 -4603.97 19.4905 -61.3784 19.4905 -4129.45 GPRESSURE: 2659 -4440.56 -80.9523 -56.1358 -81.4482 -4532.37 16.2568 -60.386 14.5281 -4051.8 ENERGY: 2659 2605.5341 3617.5311 5560.0898 9.3735 -90660.0326 2251.3892 0.0000 0.0000 0.0000 -76616.1150 0.0000 -76616.1150 -76616.1150 0.0000 -4416.9745 -4341.5761 329585.6008 -4416.9745 -4341.5761 LINE MINIMIZER BRACKET: DX 0.00063821 0.00127642 DU -0.677006 3.10412 DUDX -2213.1 128.312 4847.24 PRESSURE: 2660 -4467.93 -81.831 -59.7629 -81.831 -4563.74 20.0684 -59.7629 20.0684 -4083.88 GPRESSURE: 2660 -4432.46 -84.2879 -57.3695 -84.6138 -4530.09 21.5864 -59.1989 18.7843 -4050.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2589.7598 3613.7100 5560.2491 9.3567 -90643.1415 2250.8391 0.0000 0.0000 0.0000 -76619.2268 0.0000 -76619.2268 -76619.2268 0.0000 -4371.8505 -4337.6363 329585.6008 -4371.8505 -4337.6363 LINE MINIMIZER BRACKET: DX 0.000574389 6.3821e-05 DU -0.684606 0.0075998 DUDX -2213.1 -106.422 128.312 PRESSURE: 2661 -4468.46 -81.7795 -59.7786 -81.7795 -4564.16 20.0534 -59.7786 20.0534 -4084.35 GPRESSURE: 2661 -4432.55 -84.2445 -57.3544 -84.5726 -4530.11 21.5182 -59.2108 18.7279 -4050.35 ENERGY: 2661 2589.9107 3613.7446 5560.2469 9.3564 -90643.3241 2250.8428 0.0000 0.0000 0.0000 -76619.2227 0.0000 -76619.2227 -76619.2227 0.0000 -4372.3241 -4337.6715 329585.6008 -4372.3241 -4337.6715 LINE MINIMIZER BRACKET: DX 0.000574389 1.50597e-05 DU -0.684606 0.00406169 DUDX -2213.1 -106.422 -51.0641 PRESSURE: 2662 -4467.93 -81.831 -59.7629 -81.831 -4563.74 20.0684 -59.7629 20.0684 -4083.88 GPRESSURE: 2662 -4432.46 -84.2879 -57.3695 -84.6138 -4530.09 21.5864 -59.1989 18.7843 -4050.36 ENERGY: 2662 2589.7598 3613.7100 5560.2491 9.3567 -90643.1415 2250.8391 0.0000 0.0000 0.0000 -76619.2268 0.0000 -76619.2268 -76619.2268 0.0000 -4371.8505 -4337.6363 329585.6008 -4371.8505 -4337.6363 LINE MINIMIZER REDUCING GRADIENT FROM 5061.37 TO 5.06137 PRESSURE: 2663 -4463.53 -87.2777 -59.9233 -87.2777 -4552.91 22.0812 -59.9233 22.0812 -4076.96 GPRESSURE: 2663 -4435.67 -89.5277 -58.3522 -89.9288 -4527.1 23.101 -60.2849 20.7856 -4051.11 ENERGY: 2663 2587.2786 3613.2272 5560.1079 9.3211 -90641.9946 2250.5233 0.0000 0.0000 0.0000 -76621.5365 0.0000 -76621.5365 -76621.5365 0.0000 -4364.4673 -4337.9585 329585.6008 -4364.4673 -4337.9585 PRESSURE: 2664 -4460.4 -92.6275 -60.2073 -92.6275 -4543.24 24.1113 -60.2073 24.1113 -4071.07 GPRESSURE: 2664 -4439.11 -94.6889 -59.3931 -95.1595 -4524.14 24.596 -61.4339 22.771 -4051.94 ENERGY: 2664 2585.8576 3613.1006 5559.9902 9.3160 -90640.8989 2250.3155 0.0000 0.0000 0.0000 -76622.3190 0.0000 -76622.3190 -76622.3190 0.0000 -4358.2378 -4338.3984 329585.6008 -4358.2378 -4338.3984 PRESSURE: 2665 -4457.58 -103.175 -61.0698 -103.175 -4527.4 28.1985 -61.0698 28.1985 -4062.3 GPRESSURE: 2665 -4446.36 -104.916 -61.57 -105.502 -4518.36 27.472 -63.8113 26.6482 -4053.74 ENERGY: 2665 2586.2001 3613.9167 5559.8254 9.3961 -90638.7574 2250.2468 0.0000 0.0000 0.0000 -76619.1722 0.0000 -76619.1722 -76619.1722 0.0000 -4349.0944 -4339.4850 329585.6008 -4349.0944 -4339.4850 LINE MINIMIZER BRACKET: DX 0.000601079 0.00120216 DU -0.782505 3.1468 DUDX -2530.46 7.74402 5119.86 PRESSURE: 2666 -4460.66 -92.1014 -60.1696 -92.1014 -4544.19 23.8992 -60.1696 23.8992 -4071.65 GPRESSURE: 2666 -4438.76 -94.1797 -59.2824 -94.6453 -4524.47 24.438 -61.3127 22.5649 -4051.88 ENERGY: 2666 2585.9519 3613.0972 5560.0009 9.3152 -90641.0258 2250.3312 0.0000 0.0000 0.0000 -76622.3293 0.0000 -76622.3293 -76622.3293 0.0000 -4358.8320 -4338.3707 329585.6008 -4358.8320 -4338.3707 LINE MINIMIZER BRACKET: DX 0.000540971 6.01079e-05 DU -0.792761 0.0102559 DUDX -2530.46 -246.674 7.74402 PRESSURE: 2667 -4460.56 -92.2623 -60.1946 -92.2623 -4543.9 23.9745 -60.1946 23.9745 -4071.47 GPRESSURE: 2667 -4438.84 -94.3352 -59.3293 -94.8022 -4524.37 24.4969 -61.3631 22.6383 -4051.89 ENERGY: 2667 2585.9229 3613.0978 5559.9977 9.3154 -90640.9782 2250.3265 0.0000 0.0000 0.0000 -76622.3178 0.0000 -76622.3178 -76622.3178 0.0000 -4358.6433 -4338.3668 329585.6008 -4358.6433 -4338.3668 LINE MINIMIZER BRACKET: DX 0.000540971 1.77655e-05 DU -0.792761 0.0114721 DUDX -2530.46 -246.674 -171.517 PRESSURE: 2668 -4460.66 -92.1014 -60.1696 -92.1014 -4544.19 23.8992 -60.1696 23.8992 -4071.65 GPRESSURE: 2668 -4438.76 -94.1797 -59.2824 -94.6453 -4524.47 24.438 -61.3127 22.5649 -4051.88 ENERGY: 2668 2585.9519 3613.0972 5560.0009 9.3152 -90641.0258 2250.3312 0.0000 0.0000 0.0000 -76622.3293 0.0000 -76622.3293 -76622.3293 0.0000 -4358.8320 -4338.3707 329585.6008 -4358.8320 -4338.3707 LINE MINIMIZER REDUCING GRADIENT FROM 5033.48 TO 5.03348 PRESSURE: 2669 -4432.78 -90.3664 -57.8271 -90.3664 -4524.3 21.3134 -57.8271 21.3134 -4053.05 GPRESSURE: 2669 -4432.8 -91.9837 -57.7444 -92.8764 -4524.07 23.0539 -59.4544 22.1437 -4052.54 ENERGY: 2669 2579.8192 3611.7466 5559.8220 9.2900 -90634.8438 2249.7491 0.0000 0.0000 0.0000 -76624.4170 0.0000 -76624.4170 -76624.4170 0.0000 -4336.7075 -4336.4691 329585.6008 -4336.7075 -4336.4691 PRESSURE: 2670 -4406.04 -88.6053 -55.5948 -88.6053 -4505.73 18.7465 -55.5948 18.7465 -4035.62 GPRESSURE: 2670 -4426.95 -89.7681 -56.2473 -91.0828 -4523.9 21.6573 -57.6346 21.7131 -4053.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2574.9615 3610.8027 5559.6648 9.2798 -90628.7722 2249.2722 0.0000 0.0000 0.0000 -76624.7912 0.0000 -76624.7912 -76624.7912 0.0000 -4315.7970 -4334.7621 329585.6008 -4315.7970 -4334.7621 PRESSURE: 2671 -4356.29 -85.1098 -51.2322 -85.1098 -4472.25 13.4503 -51.2322 13.4503 -4004 GPRESSURE: 2671 -4415.92 -85.3897 -53.1374 -87.5581 -4523.96 18.6106 -53.8864 20.5956 -4055.61 ENERGY: 2671 2569.0715 3610.1358 5559.4155 9.3052 -90616.8936 2248.6589 0.0000 0.0000 0.0000 -76620.3068 0.0000 -76620.3068 -76620.3068 0.0000 -4277.5147 -4331.8292 329585.6008 -4277.5147 -4331.8292 LINE MINIMIZER BRACKET: DX 0.000604404 0.00120881 DU -0.374244 4.48439 DUDX -2110.86 819.001 6713.9 PRESSURE: 2672 -4413.57 -89.1063 -56.2211 -89.1063 -4510.93 19.4769 -56.2211 19.4769 -4040.51 GPRESSURE: 2672 -4428.64 -90.3995 -56.672 -91.589 -4523.96 22.0597 -58.1502 21.8377 -4053.2 ENERGY: 2672 2576.2148 3611.0300 5559.7074 9.2811 -90630.5242 2249.3970 0.0000 0.0000 0.0000 -76624.8939 0.0000 -76624.8939 -76624.8939 0.0000 -4321.6680 -4335.2689 329585.6008 -4321.6680 -4335.2689 LINE MINIMIZER BRACKET: DX 0.000432311 0.000172093 DU -0.476894 0.10265 DUDX -2110.86 -16.1345 819.001 PRESSURE: 2673 -4412.84 -89.0533 -56.1658 -89.0533 -4510.41 19.4108 -56.1658 19.4108 -4040.01 GPRESSURE: 2673 -4428.51 -90.3342 -56.6381 -91.5356 -4523.96 22.0264 -58.1064 21.833 -4053.22 ENERGY: 2673 2576.0848 3611.0058 5559.7030 9.2809 -90630.3582 2249.3841 0.0000 0.0000 0.0000 -76624.8995 0.0000 -76624.8995 -76624.8995 0.0000 -4321.0877 -4335.2288 329585.6008 -4321.0877 -4335.2288 LINE MINIMIZER BRACKET: DX 1.72093e-05 0.000154884 DU -0.00562573 0.108276 DUDX -16.1345 67.369 819.001 PRESSURE: 2674 -4412.92 -89.0617 -56.1715 -89.0617 -4510.47 19.4206 -56.1715 19.4206 -4040.06 GPRESSURE: 2674 -4428.52 -90.3435 -56.6417 -91.5441 -4523.97 22.0328 -58.111 21.8363 -4053.22 ENERGY: 2674 2576.0978 3611.0082 5559.7035 9.2809 -90630.3773 2249.3854 0.0000 0.0000 0.0000 -76624.9015 0.0000 -76624.9015 -76624.9015 0.0000 -4321.1486 -4335.2359 329585.6008 -4321.1486 -4335.2359 LINE MINIMIZER BRACKET: DX 1.54884e-05 1.72093e-06 DU -0.00766009 0.00203436 DUDX -16.1345 59.0188 67.369 PRESSURE: 2675 -4412.98 -89.0656 -56.1766 -89.0656 -4510.51 19.4262 -56.1766 19.4262 -4040.11 GPRESSURE: 2675 -4428.54 -90.3485 -56.6449 -91.5481 -4523.97 22.0354 -58.115 21.8365 -4053.22 ENERGY: 2675 2576.1095 3611.0104 5559.7039 9.2810 -90630.3940 2249.3865 0.0000 0.0000 0.0000 -76624.9029 0.0000 -76624.9029 -76624.9029 0.0000 -4321.2030 -4335.2416 329585.6008 -4321.2030 -4335.2416 LINE MINIMIZER BRACKET: DX 1.39396e-05 1.54884e-06 DU -0.00899597 0.00133588 DUDX -16.1345 51.4977 59.0188 PRESSURE: 2676 -4413.04 -89.0719 -56.1861 -89.0719 -4510.56 19.4289 -56.1861 19.4289 -4040.15 GPRESSURE: 2676 -4428.54 -90.3559 -56.6526 -91.5546 -4523.97 22.0354 -58.1234 21.8342 -4053.22 ENERGY: 2676 2576.1200 3611.0123 5559.7042 9.2810 -90630.4067 2249.3876 0.0000 0.0000 0.0000 -76624.9017 0.0000 -76624.9017 -76624.9017 0.0000 -4321.2491 -4335.2440 329585.6008 -4321.2491 -4335.2440 LINE MINIMIZER BRACKET: DX 1.39396e-06 1.54884e-06 DU -0.00116421 0.00133588 DUDX 44.7494 51.4977 59.0188 PRESSURE: 2677 -4412.98 -89.0656 -56.1766 -89.0656 -4510.51 19.4262 -56.1766 19.4262 -4040.11 GPRESSURE: 2677 -4428.54 -90.3485 -56.6449 -91.5481 -4523.97 22.0354 -58.115 21.8365 -4053.22 ENERGY: 2677 2576.1095 3611.0104 5559.7039 9.2810 -90630.3940 2249.3865 0.0000 0.0000 0.0000 -76624.9029 0.0000 -76624.9029 -76624.9029 0.0000 -4321.2030 -4335.2416 329585.6008 -4321.2030 -4335.2416 LINE MINIMIZER REDUCING GRADIENT FROM 5298.01 TO 5.29801 PRESSURE: 2678 -4410.41 -89.5778 -56.3208 -89.5778 -4502.67 20.2044 -56.3208 20.2044 -4031.98 GPRESSURE: 2678 -4430.63 -89.7663 -56.6065 -91.7414 -4520.28 21.8608 -58.0618 22.3711 -4045.91 ENERGY: 2678 2575.5402 3611.5461 5559.4850 9.2713 -90631.9562 2249.0816 0.0000 0.0000 0.0000 -76627.0320 0.0000 -76627.0320 -76627.0320 0.0000 -4315.0196 -4332.2719 329585.6008 -4315.0196 -4332.2719 PRESSURE: 2679 -4409.07 -90.1252 -56.5873 -90.1252 -4496.27 20.9826 -56.5873 20.9826 -4025.09 GPRESSURE: 2679 -4432.85 -89.2322 -56.6159 -91.991 -4516.83 21.6414 -58.0602 22.8558 -4038.81 ENERGY: 2679 2576.0722 3612.5507 5559.2919 9.2900 -90633.6351 2248.8962 0.0000 0.0000 0.0000 -76627.5341 0.0000 -76627.5341 -76627.5341 0.0000 -4310.1409 -4329.4984 329585.6008 -4310.1409 -4329.4984 PRESSURE: 2680 -4410.11 -91.0841 -57.3417 -91.0841 -4487.27 22.6038 -57.3417 22.6038 -4014.53 GPRESSURE: 2680 -4437.71 -88.0726 -56.6218 -92.3823 -4510.18 21.0962 -58.056 23.7244 -4024.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2580.4461 3615.9669 5558.9820 9.4117 -90637.0902 2248.9156 0.0000 0.0000 0.0000 -76623.3678 0.0000 -76623.3678 -76623.3678 0.0000 -4303.9708 -4324.2143 329585.6008 -4303.9708 -4324.2143 LINE MINIMIZER BRACKET: DX 0.00056611 0.00113222 DU -0.502114 4.16629 DUDX -2331.84 646.495 6654.67 PRESSURE: 2681 -4409.24 -90.0106 -56.5606 -90.0106 -4497.53 20.8446 -56.5606 20.8446 -4026.46 GPRESSURE: 2681 -4432.36 -89.3455 -56.6469 -91.9372 -4517.57 21.7158 -58.0973 22.7849 -4040.32 ENERGY: 2681 2575.8684 3612.2999 5559.3305 9.2837 -90633.2835 2248.9250 0.0000 0.0000 0.0000 -76627.5760 0.0000 -76627.5760 -76627.5760 0.0000 -4311.0753 -4330.0818 329585.6008 -4311.0753 -4330.0818 LINE MINIMIZER BRACKET: DX 0.000446775 0.000119335 DU -0.544003 0.041889 DUDX -2331.84 17.708 646.495 PRESSURE: 2682 -4409.3 -89.9738 -56.5271 -89.9738 -4497.98 20.7678 -56.5271 20.7678 -4026.96 GPRESSURE: 2682 -4432.16 -89.395 -56.6345 -91.9236 -4517.81 21.7183 -58.0867 22.7323 -4040.85 ENERGY: 2682 2575.8047 3612.2114 5559.3452 9.2817 -90633.1285 2248.9372 0.0000 0.0000 0.0000 -76627.5483 0.0000 -76627.5483 -76627.5483 0.0000 -4311.4110 -4330.2728 329585.6008 -4311.4110 -4330.2728 LINE MINIMIZER BRACKET: DX 4.46775e-05 0.000119335 DU -0.0276994 0.041889 DUDX -217.586 17.708 646.495 PRESSURE: 2683 -4409.25 -90.0027 -56.5571 -90.0027 -4497.56 20.8391 -56.5571 20.8391 -4026.51 GPRESSURE: 2683 -4432.34 -89.3462 -56.6456 -91.9313 -4517.59 21.7183 -58.096 22.7812 -4040.37 ENERGY: 2683 2575.8618 3612.2909 5559.3319 9.2835 -90633.2663 2248.9262 0.0000 0.0000 0.0000 -76627.5720 0.0000 -76627.5720 -76627.5720 0.0000 -4311.1066 -4330.0990 329585.6008 -4311.1066 -4330.0990 LINE MINIMIZER BRACKET: DX 4.46775e-06 0.000119335 DU -0.00393186 0.041889 DUDX -5.82501 17.708 646.495 PRESSURE: 2684 -4409.23 -90.009 -56.5592 -90.009 -4497.53 20.8457 -56.5592 20.8457 -4026.47 GPRESSURE: 2684 -4432.35 -89.3448 -56.6455 -91.9359 -4517.57 21.7179 -58.096 22.7861 -4040.32 ENERGY: 2684 2575.8678 3612.2990 5559.3306 9.2837 -90633.2805 2248.9251 0.0000 0.0000 0.0000 -76627.5744 0.0000 -76627.5744 -76627.5744 0.0000 -4311.0770 -4330.0821 329585.6008 -4311.0770 -4330.0821 LINE MINIMIZER BRACKET: DX 4.46775e-07 0.000119335 DU -0.00160577 0.041889 DUDX 15.364 17.708 646.495 PRESSURE: 2685 -4409.24 -90.0106 -56.5606 -90.0106 -4497.53 20.8446 -56.5606 20.8446 -4026.46 GPRESSURE: 2685 -4432.36 -89.3455 -56.6469 -91.9372 -4517.57 21.7158 -58.0973 22.7849 -4040.32 ENERGY: 2685 2575.8684 3612.2999 5559.3305 9.2837 -90633.2835 2248.9250 0.0000 0.0000 0.0000 -76627.5760 0.0000 -76627.5760 -76627.5760 0.0000 -4311.0753 -4330.0818 329585.6008 -4311.0753 -4330.0818 LINE MINIMIZER REDUCING GRADIENT FROM 3830.36 TO 3.83036 PRESSURE: 2686 -4429.08 -90.8138 -58.2486 -90.8138 -4517.11 22.9839 -58.2486 22.9839 -4048.15 GPRESSURE: 2686 -4431.5 -89.254 -59.0556 -92.2622 -4520.22 21.379 -59.707 22.8774 -4043.44 ENERGY: 2686 2581.8406 3614.5256 5559.2062 9.3118 -90643.3717 2249.0046 0.0000 0.0000 0.0000 -76629.4829 0.0000 -76629.4829 -76629.4829 0.0000 -4331.4440 -4331.7213 329585.6008 -4331.4440 -4331.7213 PRESSURE: 2687 -4449.78 -91.6069 -60.0658 -91.6069 -4537.63 25.1276 -60.0658 25.1276 -4070.59 GPRESSURE: 2687 -4430.67 -89.1507 -61.5225 -92.5746 -4522.96 21.0194 -61.3787 22.9487 -4046.54 ENERGY: 2687 2588.7396 3617.0696 5559.0999 9.3616 -90653.4533 2249.1683 0.0000 0.0000 0.0000 -76630.0143 0.0000 -76630.0143 -76630.0143 0.0000 -4352.6668 -4333.3919 329585.6008 -4352.6668 -4333.3919 PRESSURE: 2688 -4493.92 -93.1267 -64.0726 -93.1267 -4581.54 29.5613 -64.0726 29.5613 -4118.21 GPRESSURE: 2688 -4429.25 -88.8746 -66.6258 -93.1325 -4528.76 20.3635 -64.9123 23.1571 -4053.08 ENERGY: 2688 2605.3255 3623.1117 5558.9414 9.5265 -90673.7969 2249.7665 0.0000 0.0000 0.0000 -76627.1253 0.0000 -76627.1253 -76627.1253 0.0000 -4397.8900 -4337.0284 329585.6008 -4397.8900 -4337.0284 LINE MINIMIZER BRACKET: DX 0.000661033 0.00132207 DU -0.531396 2.88904 DUDX -1825.65 186.448 4241.66 PRESSURE: 2689 -4447.67 -91.5198 -59.8571 -91.5198 -4535.57 24.9069 -59.8571 24.9069 -4068.3 GPRESSURE: 2689 -4430.75 -89.1532 -61.2511 -92.5357 -4522.72 21.0505 -61.1886 22.9361 -4046.22 ENERGY: 2689 2588.0080 3616.8008 5559.1097 9.3556 -90652.4526 2249.1480 0.0000 0.0000 0.0000 -76630.0304 0.0000 -76630.0304 -76630.0304 0.0000 -4350.5146 -4333.2323 329585.6008 -4350.5146 -4333.2323 LINE MINIMIZER BRACKET: DX 0.00059493 6.61033e-05 DU -0.547467 0.0160709 DUDX -1825.65 -15.0594 186.448 PRESSURE: 2690 -4447.88 -91.5301 -59.8726 -91.5301 -4535.79 24.9252 -59.8726 24.9252 -4068.52 GPRESSURE: 2690 -4430.75 -89.1542 -61.2729 -92.5404 -4522.75 21.0435 -61.2022 22.9337 -4046.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2588.0807 3616.8276 5559.1087 9.3562 -90652.5541 2249.1500 0.0000 0.0000 0.0000 -76630.0309 0.0000 -76630.0309 -76630.0309 0.0000 -4350.7312 -4333.2501 329585.6008 -4350.7312 -4333.2501 LINE MINIMIZER BRACKET: DX 6.61033e-06 5.9493e-05 DU -0.000466467 0.0165373 DUDX -15.0594 5.09068 186.448 PRESSURE: 2691 -4447.86 -91.5294 -59.869 -91.5294 -4535.77 24.923 -59.869 24.923 -4068.5 GPRESSURE: 2691 -4430.75 -89.1546 -61.2686 -92.5402 -4522.75 21.0438 -61.1987 22.9334 -4046.24 ENERGY: 2691 2588.0735 3616.8249 5559.1088 9.3561 -90652.5428 2249.1498 0.0000 0.0000 0.0000 -76630.0297 0.0000 -76630.0297 -76630.0297 0.0000 -4350.7082 -4333.2470 329585.6008 -4350.7082 -4333.2470 LINE MINIMIZER BRACKET: DX 6.61033e-07 5.9493e-05 DU -0.00113858 0.0165373 DUDX 3.07683 5.09068 186.448 PRESSURE: 2692 -4447.88 -91.5301 -59.8726 -91.5301 -4535.79 24.9252 -59.8726 24.9252 -4068.52 GPRESSURE: 2692 -4430.75 -89.1542 -61.2729 -92.5404 -4522.75 21.0435 -61.2022 22.9337 -4046.24 ENERGY: 2692 2588.0807 3616.8276 5559.1087 9.3562 -90652.5541 2249.1500 0.0000 0.0000 0.0000 -76630.0309 0.0000 -76630.0309 -76630.0309 0.0000 -4350.7312 -4333.2501 329585.6008 -4350.7312 -4333.2501 LINE MINIMIZER REDUCING GRADIENT FROM 3811.48 TO 3.81148 PRESSURE: 2693 -4446.66 -90.9698 -58.0344 -90.9698 -4533.26 24.3625 -58.0344 24.3625 -4065.51 GPRESSURE: 2693 -4430.74 -88.2697 -60.431 -91.896 -4523.12 21.336 -59.6371 23.7054 -4049.15 ENERGY: 2693 2586.5929 3616.5094 5558.9636 9.3918 -90652.4483 2249.0825 0.0000 0.0000 0.0000 -76631.9081 0.0000 -76631.9081 -76631.9081 0.0000 -4348.4785 -4334.3374 329585.6008 -4348.4785 -4334.3374 PRESSURE: 2694 -4446.48 -90.356 -56.2558 -90.356 -4531.93 23.8205 -56.2558 23.8205 -4063.37 GPRESSURE: 2694 -4430.98 -87.3431 -59.6005 -91.2042 -4523.87 21.6216 -58.0886 24.4661 -4052.18 ENERGY: 2694 2585.8825 3616.4601 5558.8349 9.4479 -90652.5196 2249.0869 0.0000 0.0000 0.0000 -76632.8072 0.0000 -76632.8072 -76632.8072 0.0000 -4347.2598 -4335.6775 329585.6008 -4347.2598 -4335.6775 PRESSURE: 2695 -4448.65 -89.0621 -52.8639 -89.0621 -4531.77 22.7788 -52.8639 22.7788 -4061.3 GPRESSURE: 2695 -4431.64 -85.4625 -57.9327 -89.784 -4525.44 22.1238 -55.0148 25.9312 -4058.25 ENERGY: 2695 2586.7985 3617.1683 5558.6267 9.6225 -90652.6227 2249.3275 0.0000 0.0000 0.0000 -76631.0791 0.0000 -76631.0791 -76631.0791 0.0000 -4347.2401 -4338.4438 329585.6008 -4347.2401 -4338.4438 LINE MINIMIZER BRACKET: DX 0.000650189 0.00130038 DU -0.899079 1.72808 DUDX -2096.4 -375.106 3092.32 PRESSURE: 2696 -4446.55 -90.2291 -55.8384 -90.2291 -4531.75 23.6901 -55.8384 23.6901 -4062.95 GPRESSURE: 2696 -4431.03 -87.1463 -59.3825 -91.0608 -4524.05 21.6678 -57.715 24.6189 -4052.8 ENERGY: 2696 2585.8306 3616.4854 5558.8087 9.4631 -90652.5200 2249.0979 0.0000 0.0000 0.0000 -76632.8343 0.0000 -76632.8343 -76632.8343 0.0000 -4347.0843 -4335.9620 329585.6008 -4347.0843 -4335.9620 LINE MINIMIZER BRACKET: DX 0.000143127 0.00115725 DU -0.0270759 1.75516 DUDX -375.106 4.5339 3092.32 PRESSURE: 2697 -4446.53 -90.228 -55.876 -90.228 -4531.77 23.7015 -55.876 23.7015 -4062.98 GPRESSURE: 2697 -4431.02 -87.1523 -59.4006 -91.0617 -4524.03 21.6605 -57.7479 24.6019 -4052.73 ENERGY: 2697 2585.8341 3616.4823 5558.8113 9.4615 -90652.5127 2249.0967 0.0000 0.0000 0.0000 -76632.8268 0.0000 -76632.8268 -76632.8268 0.0000 -4347.0916 -4335.9248 329585.6008 -4347.0916 -4335.9248 LINE MINIMIZER BRACKET: DX 1.43127e-05 0.00115725 DU -0.00748111 1.75516 DUDX -33.4078 4.5339 3092.32 PRESSURE: 2698 -4446.55 -90.2328 -55.8391 -90.2328 -4531.75 23.6901 -55.8391 23.6901 -4062.95 GPRESSURE: 2698 -4431.03 -87.1507 -59.3809 -91.0648 -4524.04 21.6657 -57.715 24.616 -4052.8 ENERGY: 2698 2585.8310 3616.4851 5558.8090 9.4629 -90652.5187 2249.0978 0.0000 0.0000 0.0000 -76632.8329 0.0000 -76632.8329 -76632.8329 0.0000 -4347.0843 -4335.9575 329585.6008 -4347.0843 -4335.9575 LINE MINIMIZER BRACKET: DX 1.43127e-06 0.00115725 DU -0.00134991 1.75516 DUDX 0.736948 4.5339 3092.32 PRESSURE: 2699 -4446.55 -90.2291 -55.8384 -90.2291 -4531.75 23.6901 -55.8384 23.6901 -4062.95 GPRESSURE: 2699 -4431.03 -87.1463 -59.3825 -91.0608 -4524.05 21.6678 -57.715 24.6189 -4052.8 ENERGY: 2699 2585.8306 3616.4854 5558.8087 9.4631 -90652.5200 2249.0979 0.0000 0.0000 0.0000 -76632.8343 0.0000 -76632.8343 -76632.8343 0.0000 -4347.0843 -4335.9620 329585.6008 -4347.0843 -4335.9620 LINE MINIMIZER REDUCING GRADIENT FROM 5710.92 TO 5.71092 PRESSURE: 2700 -4438.27 -91.727 -56.3804 -91.727 -4522.26 20.4192 -56.3804 20.4192 -4045.25 GPRESSURE: 2700 -4435.81 -88.8885 -60.7341 -93.3866 -4526.26 19.7448 -58.8298 22.6092 -4050.72 TIMING: 2700 CPU: 1049.38, 0.385399/step Wall: 1049.38, 0.385399/step, 0.139172 hours remaining, 2553.117188 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 2580.4881 3615.3731 5558.6461 9.4685 -90648.1317 2249.1530 0.0000 0.0000 0.0000 -76635.0029 0.0000 -76635.0029 -76635.0029 0.0000 -4335.2589 -4337.5987 329585.6008 -4335.2589 -4337.5987 PRESSURE: 2701 -4431.36 -93.1897 -56.9991 -93.1897 -4514.05 17.2279 -56.9991 17.2279 -4028.79 GPRESSURE: 2701 -4440.81 -90.6116 -62.08 -95.6848 -4528.59 17.8501 -59.9348 20.6223 -4048.79 ENERGY: 2701 2576.3958 3614.6050 5558.5011 9.4941 -90643.7996 2249.3159 0.0000 0.0000 0.0000 -76635.4876 0.0000 -76635.4876 -76635.4876 0.0000 -4324.7346 -4339.3940 329585.6008 -4324.7346 -4339.3940 PRESSURE: 2702 -4421.28 -96.082 -58.5039 -96.082 -4501.75 10.9686 -58.5039 10.9686 -3999.64 GPRESSURE: 2702 -4451.06 -94.0636 -64.7788 -100.281 -4533.8 14.0064 -62.1588 16.5935 -4045.4 ENERGY: 2702 2571.9726 3614.1017 5558.2636 9.6041 -90635.3010 2249.9941 0.0000 0.0000 0.0000 -76631.3648 0.0000 -76631.3648 -76631.3648 0.0000 -4307.5564 -4343.4176 329585.6008 -4307.5564 -4343.4176 LINE MINIMIZER BRACKET: DX 0.00052672 0.00105344 DU -0.484762 4.12281 DUDX -2519.7 683.187 7148.36 PRESSURE: 2703 -4432.74 -92.91 -56.8581 -92.91 -4515.7 17.908 -56.8581 17.908 -4032.2 GPRESSURE: 2703 -4439.75 -90.2748 -61.7928 -95.2248 -4528.09 18.2583 -59.6961 21.0509 -4049.19 ENERGY: 2703 2577.1627 3614.7398 5558.5305 9.4870 -90644.7264 2249.2718 0.0000 0.0000 0.0000 -76635.5346 0.0000 -76635.5346 -76635.5346 0.0000 -4326.8779 -4339.0089 329585.6008 -4326.8779 -4339.0089 LINE MINIMIZER BRACKET: DX 0.000414515 0.000112205 DU -0.53169 0.046928 DUDX -2519.7 -0.715017 683.187 LINE MINIMIZER REDUCING GRADIENT FROM 5397.03 TO 5.39703 PRESSURE: 2704 -4428.03 -90.4406 -58.0461 -90.4406 -4516.59 17.8184 -58.0461 17.8184 -4037.78 GPRESSURE: 2704 -4434.15 -89.045 -63.3611 -93.7776 -4527.5 17.7968 -60.9475 19.8864 -4052.1 ENERGY: 2704 2576.0386 3614.5996 5558.3846 9.4171 -90645.6734 2249.4573 0.0000 0.0000 0.0000 -76637.7762 0.0000 -76637.7762 -76637.7762 0.0000 -4327.4686 -4337.9158 329585.6008 -4327.4686 -4337.9158 PRESSURE: 2705 -4424.53 -87.8765 -59.3192 -87.8765 -4518.67 17.7186 -59.3192 17.7186 -4044.37 GPRESSURE: 2705 -4428.64 -87.7158 -64.9301 -92.236 -4526.96 17.2598 -62.21 18.6585 -4054.94 ENERGY: 2705 2575.9429 3614.7885 5558.2565 9.3715 -90646.5841 2249.7378 0.0000 0.0000 0.0000 -76638.4870 0.0000 -76638.4870 -76638.4870 0.0000 -4329.1924 -4336.8476 329585.6008 -4329.1924 -4336.8476 PRESSURE: 2706 -4421.28 -83.1095 -62.2556 -83.1095 -4526.72 17.7028 -62.2556 17.7028 -4061.26 GPRESSURE: 2706 -4418 -85.4313 -68.2178 -89.5137 -4526.37 16.1899 -64.8907 16.208 -4061.11 ENERGY: 2706 2578.8522 3616.1536 5558.0540 9.3526 -90648.6433 2250.6096 0.0000 0.0000 0.0000 -76635.6214 0.0000 -76635.6214 -76635.6214 0.0000 -4336.4205 -4335.1569 329585.6008 -4336.4205 -4335.1569 LINE MINIMIZER BRACKET: DX 0.000541887 0.00108377 DU -0.710837 2.86564 DUDX -2743.32 -76.012 5324.77 PRESSURE: 2707 -4424.04 -87.3805 -59.5806 -87.3805 -4519.3 17.7016 -59.5806 17.7016 -4045.88 GPRESSURE: 2707 -4427.61 -87.4673 -65.2432 -91.9466 -4526.93 17.1491 -62.4602 18.4077 -4055.58 ENERGY: 2707 2576.0474 3614.8658 5558.2330 9.3652 -90646.8212 2249.8058 0.0000 0.0000 0.0000 -76638.5040 0.0000 -76638.5040 -76638.5040 0.0000 -4329.7421 -4336.7057 329585.6008 -4329.7421 -4336.7057 LINE MINIMIZER BRACKET: DX 0.000108377 0.000975396 DU -0.017014 2.88266 DUDX -76.012 459.95 5324.77 PRESSURE: 2708 -4424.22 -87.5507 -59.4895 -87.5507 -4519.06 17.7108 -59.4895 17.7108 -4045.32 GPRESSURE: 2708 -4427.99 -87.5454 -65.1334 -92.0406 -4526.95 17.1931 -62.3745 18.5046 -4055.35 ENERGY: 2708 2576.0036 3614.8354 5558.2417 9.3674 -90646.7359 2249.7799 0.0000 0.0000 0.0000 -76638.5078 0.0000 -76638.5078 -76638.5078 0.0000 -4329.5353 -4336.7624 329585.6008 -4329.5353 -4336.7624 LINE MINIMIZER BRACKET: DX 6.79777e-05 4.03996e-05 DU -0.0207909 0.00377693 DUDX -76.012 260.124 459.95 PRESSURE: 2709 -4424.3 -87.6231 -59.4501 -87.6231 -4518.96 17.7214 -59.4501 17.7214 -4045.08 GPRESSURE: 2709 -4428.15 -87.5822 -65.0862 -92.0833 -4526.94 17.2164 -62.336 18.5494 -4055.24 ENERGY: 2709 2575.9882 3614.8242 5558.2451 9.3683 -90646.6954 2249.7701 0.0000 0.0000 0.0000 -76638.4995 0.0000 -76638.4995 -76638.4995 0.0000 -4329.4482 -4336.7756 329585.6008 -4329.4482 -4336.7756 LINE MINIMIZER BRACKET: DX 1.56214e-05 4.03996e-05 DU -0.00834111 0.00377693 DUDX 182.856 260.124 459.95 PRESSURE: 2710 -4424.22 -87.5507 -59.4895 -87.5507 -4519.06 17.7108 -59.4895 17.7108 -4045.32 GPRESSURE: 2710 -4427.99 -87.5454 -65.1334 -92.0406 -4526.95 17.1931 -62.3745 18.5046 -4055.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2576.0036 3614.8354 5558.2417 9.3674 -90646.7359 2249.7799 0.0000 0.0000 0.0000 -76638.5078 0.0000 -76638.5078 -76638.5078 0.0000 -4329.5353 -4336.7624 329585.6008 -4329.5353 -4336.7624 LINE MINIMIZER REDUCING GRADIENT FROM 4825.95 TO 4.82595 PRESSURE: 2711 -4442.93 -89.5114 -61.3073 -89.5114 -4535.92 18.8045 -61.3073 18.8045 -4063.85 GPRESSURE: 2711 -4432.11 -90.0729 -65.7911 -92.7505 -4530.44 18.413 -62.6041 19.2181 -4059.18 ENERGY: 2711 2581.0012 3615.6017 5558.0663 9.2977 -90654.8097 2250.3785 0.0000 0.0000 0.0000 -76640.4642 0.0000 -76640.4642 -76640.4642 0.0000 -4347.5673 -4340.5750 329585.6008 -4347.5673 -4340.5750 PRESSURE: 2712 -4462.93 -91.4634 -63.2364 -91.4634 -4554.05 19.9321 -63.2364 19.9321 -4083.6 GPRESSURE: 2712 -4436.49 -92.5977 -66.4646 -93.4523 -4534.15 19.6163 -62.8648 19.9143 -4063.25 ENERGY: 2712 2586.9058 3616.6631 5557.9102 9.2607 -90663.0208 2251.0572 0.0000 0.0000 0.0000 -76641.2239 0.0000 -76641.2239 -76641.2239 0.0000 -4366.8566 -4344.6293 329585.6008 -4366.8566 -4344.6293 PRESSURE: 2713 -4506.32 -95.1526 -67.2999 -95.1526 -4593.77 22.4321 -67.2999 22.4321 -4126.46 GPRESSURE: 2713 -4445.57 -97.4471 -67.7658 -94.6345 -4541.94 22.0982 -63.3314 21.3769 -4071.74 ENERGY: 2713 2601.4476 3619.6720 5557.6583 9.2850 -90679.5689 2252.6804 0.0000 0.0000 0.0000 -76638.8254 0.0000 -76638.8254 -76638.8254 0.0000 -4408.8464 -4353.0837 329585.6008 -4408.8464 -4353.0837 LINE MINIMIZER BRACKET: DX 0.000553824 0.00110765 DU -0.759682 2.39846 DUDX -2514.91 -189.054 4522.54 PRESSURE: 2714 -4467.09 -91.862 -63.6365 -91.862 -4557.87 20.181 -63.6365 20.181 -4087.71 GPRESSURE: 2714 -4437.4 -93.1116 -66.6037 -93.6006 -4534.97 19.8744 -62.9218 20.0698 -4064.1 ENERGY: 2714 2588.1958 3616.9108 5557.8813 9.2572 -90664.6986 2251.2030 0.0000 0.0000 0.0000 -76641.2505 0.0000 -76641.2505 -76641.2505 0.0000 -4370.8872 -4345.4904 329585.6008 -4370.8872 -4345.4904 LINE MINIMIZER BRACKET: DX 0.000110765 0.000996883 DU -0.0266025 2.42507 DUDX -189.054 278.029 4522.54 PRESSURE: 2715 -4465.96 -91.7426 -63.5342 -91.7426 -4556.84 20.0949 -63.5342 20.0949 -4086.59 GPRESSURE: 2715 -4437.15 -92.9614 -66.5708 -93.5493 -4534.75 19.7858 -62.9112 20.0095 -4063.86 ENERGY: 2715 2587.8462 3616.8432 5557.8890 9.2580 -90664.2419 2251.1636 0.0000 0.0000 0.0000 -76641.2420 0.0000 -76641.2420 -76641.2420 0.0000 -4369.7939 -4345.2512 329585.6008 -4369.7939 -4345.2512 LINE MINIMIZER BRACKET: DX 2.97142e-05 0.000996883 DU -0.00850178 2.42507 DUDX 152.64 278.029 4522.54 PRESSURE: 2716 -4467.09 -91.862 -63.6365 -91.862 -4557.87 20.181 -63.6365 20.181 -4087.71 GPRESSURE: 2716 -4437.4 -93.1116 -66.6037 -93.6006 -4534.97 19.8744 -62.9218 20.0698 -4064.1 ENERGY: 2716 2588.1958 3616.9108 5557.8813 9.2572 -90664.6986 2251.2030 0.0000 0.0000 0.0000 -76641.2505 0.0000 -76641.2505 -76641.2505 0.0000 -4370.8872 -4345.4904 329585.6008 -4370.8872 -4345.4904 LINE MINIMIZER REDUCING GRADIENT FROM 5074.62 TO 5.07462 PRESSURE: 2717 -4462.07 -90.5707 -64.788 -90.5707 -4555.94 16.4102 -64.788 16.4102 -4084.94 GPRESSURE: 2717 -4435.79 -91.0463 -65.7806 -90.5599 -4533.69 17.3364 -62.1202 17.7097 -4062.31 ENERGY: 2717 2588.6058 3616.2923 5557.7453 9.2322 -90666.3878 2251.3120 0.0000 0.0000 0.0000 -76643.2002 0.0000 -76643.2002 -76643.2002 0.0000 -4367.6500 -4343.9311 329585.6008 -4367.6500 -4343.9311 PRESSURE: 2718 -4458.34 -89.2935 -65.9706 -89.2935 -4555.19 12.7224 -65.9706 12.7224 -4083.52 GPRESSURE: 2718 -4434.39 -89.0093 -64.8983 -87.5435 -4532.49 14.8136 -61.2671 15.3673 -4060.84 ENERGY: 2718 2590.0626 3616.0243 5557.6275 9.2290 -90668.1682 2251.4993 0.0000 0.0000 0.0000 -76643.7254 0.0000 -76643.7254 -76643.7254 0.0000 -4365.6823 -4342.5748 329585.6008 -4365.6823 -4342.5748 PRESSURE: 2719 -4454.27 -86.6432 -68.5971 -86.6432 -4557.32 5.47359 -68.5971 5.47359 -4084.42 GPRESSURE: 2719 -4431.76 -84.8726 -63.1487 -81.4203 -4530.47 9.69177 -59.5933 10.6091 -4058.54 ENERGY: 2719 2596.1286 3616.5385 5557.4468 9.2856 -90671.8447 2252.1424 0.0000 0.0000 0.0000 -76640.3027 0.0000 -76640.3027 -76640.3027 0.0000 -4365.3383 -4340.2568 329585.6008 -4365.3383 -4340.2568 LINE MINIMIZER BRACKET: DX 0.000533588 0.00106718 DU -0.525281 3.42277 DUDX -2339.83 408.864 5973.81 PRESSURE: 2720 -4458.81 -89.4801 -65.7751 -89.4801 -4555.25 13.2639 -65.7751 13.2639 -4083.63 GPRESSURE: 2720 -4434.58 -89.3051 -65.0074 -87.9848 -4532.69 15.1874 -61.3742 15.7148 -4061.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2589.7832 3616.0417 5557.6436 9.2281 -90667.9049 2251.4666 0.0000 0.0000 0.0000 -76643.7415 0.0000 -76643.7415 -76643.7415 0.0000 -4365.8961 -4342.7649 329585.6008 -4365.8961 -4342.7649 LINE MINIMIZER BRACKET: DX 0.000455297 7.82909e-05 DU -0.54137 0.016089 DUDX -2339.83 4.45487 408.864 LINE MINIMIZER REDUCING GRADIENT FROM 5470.34 TO 5.47034 PRESSURE: 2721 -4437.28 -90.4712 -65.4989 -90.4712 -4536.16 14.4342 -65.4989 14.4342 -4071.19 GPRESSURE: 2721 -4431.98 -89.7376 -64.3905 -88.211 -4528.78 16.5676 -61.0836 17.3597 -4060.56 ENERGY: 2721 2583.8224 3614.8680 5557.6022 9.2457 -90662.6627 2251.1907 0.0000 0.0000 0.0000 -76645.9337 0.0000 -76645.9337 -76645.9337 0.0000 -4348.2086 -4340.4404 329585.6008 -4348.2086 -4340.4404 PRESSURE: 2722 -4416.94 -91.348 -65.3204 -91.348 -4518.19 15.6338 -65.3204 15.6338 -4059.88 GPRESSURE: 2722 -4429.46 -90.0612 -63.782 -88.3151 -4524.89 17.9137 -60.81 18.9776 -4060.15 ENERGY: 2722 2578.8665 3614.0120 5557.5863 9.3008 -90657.4121 2251.0040 0.0000 0.0000 0.0000 -76646.6425 0.0000 -76646.6425 -76646.6425 0.0000 -4331.6715 -4338.1649 329585.6008 -4331.6715 -4338.1649 PRESSURE: 2723 -4379.93 -92.9913 -65.0702 -92.9913 -4485.97 18.202 -65.0702 18.202 -4041.12 GPRESSURE: 2723 -4424.73 -90.6056 -62.396 -88.4047 -4517.52 20.5717 -60.114 22.2053 -4059.91 ENERGY: 2723 2571.9857 3613.2541 5557.6257 9.5252 -90647.1705 2250.9415 0.0000 0.0000 0.0000 -76643.8383 0.0000 -76643.8383 -76643.8383 0.0000 -4302.3399 -4334.0539 329585.6008 -4302.3399 -4334.0539 LINE MINIMIZER BRACKET: DX 0.000524556 0.00104911 DU -0.708869 2.80424 DUDX -2778.22 -66.8502 5448.65 PRESSURE: 2724 -4413.01 -91.5219 -65.2805 -91.5219 -4514.77 15.892 -65.2805 15.892 -4057.8 GPRESSURE: 2724 -4428.96 -90.1202 -63.643 -88.3322 -4524.15 18.1908 -60.7399 19.3146 -4060.11 ENERGY: 2724 2577.9961 3613.8789 5557.5861 9.3164 -90656.3826 2250.9783 0.0000 0.0000 0.0000 -76646.6269 0.0000 -76646.6269 -76646.6269 0.0000 -4328.5265 -4337.7414 329585.6008 -4328.5265 -4337.7414 LINE MINIMIZER BRACKET: DX 0.000524556 0.000104911 DU -0.708869 0.0156773 DUDX -2778.22 -66.8502 478.73 PRESSURE: 2725 -4416.32 -91.3745 -65.3153 -91.3745 -4517.65 15.6735 -65.3153 15.6735 -4059.56 GPRESSURE: 2725 -4429.38 -90.0693 -63.7622 -88.3171 -4524.77 17.9571 -60.8011 19.03 -4060.14 ENERGY: 2725 2578.7293 3613.9906 5557.5862 9.3031 -90657.2482 2250.9998 0.0000 0.0000 0.0000 -76646.6391 0.0000 -76646.6391 -76646.6391 0.0000 -4331.1767 -4338.0937 329585.6008 -4331.1767 -4338.0937 LINE MINIMIZER BRACKET: DX 0.000524556 1.62132e-05 DU -0.708869 0.0033953 DUDX -2778.22 -66.8502 17.4015 PRESSURE: 2726 -4416.87 -91.349 -65.3202 -91.349 -4518.13 15.6391 -65.3202 15.6391 -4059.85 GPRESSURE: 2726 -4429.45 -90.0598 -63.78 -88.313 -4524.88 17.9196 -60.8095 18.9845 -4060.15 ENERGY: 2726 2578.8498 3614.0094 5557.5863 9.3011 -90657.3943 2251.0035 0.0000 0.0000 0.0000 -76646.6442 0.0000 -76646.6442 -76646.6442 0.0000 -4331.6139 -4338.1587 329585.6008 -4331.6139 -4338.1587 LINE MINIMIZER BRACKET: DX 1.96162e-06 1.42516e-05 DU -0.00167332 0.00506862 DUDX -66.8502 -56.66 17.4015 PRESSURE: 2727 -4416.82 -91.351 -65.3198 -91.351 -4518.08 15.6432 -65.3198 15.6432 -4059.82 GPRESSURE: 2727 -4429.45 -90.0602 -63.7785 -88.3128 -4524.87 17.9241 -60.8087 18.9897 -4060.15 ENERGY: 2727 2578.8377 3614.0075 5557.5863 9.3013 -90657.3813 2251.0031 0.0000 0.0000 0.0000 -76646.6454 0.0000 -76646.6454 -76646.6454 0.0000 -4331.5720 -4338.1542 329585.6008 -4331.5720 -4338.1542 LINE MINIMIZER BRACKET: DX 1.42516e-06 1.28264e-05 DU -0.00117859 0.00624721 DUDX -56.66 -49.2546 17.4015 PRESSURE: 2728 -4416.76 -91.3513 -65.3186 -91.3513 -4518.04 15.6438 -65.3186 15.6438 -4059.79 GPRESSURE: 2728 -4429.44 -90.0584 -63.7761 -88.3111 -4524.85 17.925 -60.8074 18.9916 -4060.14 ENERGY: 2728 2578.8269 3614.0058 5557.5863 9.3015 -90657.3643 2251.0028 0.0000 0.0000 0.0000 -76646.6411 0.0000 -76646.6411 -76646.6411 0.0000 -4331.5282 -4338.1438 329585.6008 -4331.5282 -4338.1438 LINE MINIMIZER BRACKET: DX 1.42516e-06 1.28264e-06 DU -0.00117859 0.00426027 DUDX -56.66 -49.2546 -42.607 PRESSURE: 2729 -4416.82 -91.351 -65.3198 -91.351 -4518.08 15.6432 -65.3198 15.6432 -4059.82 GPRESSURE: 2729 -4429.45 -90.0602 -63.7785 -88.3128 -4524.87 17.9241 -60.8087 18.9897 -4060.15 ENERGY: 2729 2578.8377 3614.0075 5557.5863 9.3013 -90657.3813 2251.0031 0.0000 0.0000 0.0000 -76646.6454 0.0000 -76646.6454 -76646.6454 0.0000 -4331.5720 -4338.1542 329585.6008 -4331.5720 -4338.1542 LINE MINIMIZER REDUCING GRADIENT FROM 4443.33 TO 4.44333 PRESSURE: 2730 -4412.2 -91.216 -66.6116 -91.216 -4516.23 18.4551 -66.6116 18.4551 -4054.63 GPRESSURE: 2730 -4427.47 -90.4667 -65.8579 -87.9089 -4526.88 19.1701 -62.677 20.03 -4055.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2577.8026 3614.0094 5557.5552 9.3034 -90658.3606 2251.0060 0.0000 0.0000 0.0000 -76648.6840 0.0000 -76648.6840 -76648.6840 0.0000 -4327.6852 -4336.6875 329585.6008 -4327.6852 -4336.6875 PRESSURE: 2731 -4408.54 -91.0662 -68.0153 -91.0662 -4515.37 21.2892 -68.0153 21.2892 -4050.39 GPRESSURE: 2731 -4425.58 -90.8567 -67.9777 -87.4852 -4528.97 20.3807 -64.588 21.0366 -4051.37 ENERGY: 2731 2577.5132 3614.2573 5557.5400 9.3290 -90659.3875 2251.0960 0.0000 0.0000 0.0000 -76649.6519 0.0000 -76649.6519 -76649.6519 0.0000 -4324.7655 -4335.3065 329585.6008 -4324.7655 -4335.3065 PRESSURE: 2732 -4403.9 -90.5479 -70.9038 -90.5479 -4516.55 27.1053 -70.9038 27.1053 -4045 GPRESSURE: 2732 -4421.78 -91.3856 -72.0958 -86.3786 -4533.4 22.7934 -68.2831 23.0421 -4043.19 ENERGY: 2732 2579.1757 3615.4929 5557.5554 9.4513 -90661.6016 2251.5716 0.0000 0.0000 0.0000 -76648.3549 0.0000 -76648.3549 -76648.3549 0.0000 -4321.8163 -4332.7903 329585.6008 -4321.8163 -4332.7903 LINE MINIMIZER BRACKET: DX 0.000579111 0.00115822 DU -0.967937 1.29705 DUDX -2594.54 -733.608 3045.89 PRESSURE: 2733 -4407.37 -90.9931 -68.5939 -90.9931 -4515.3 22.4188 -68.5939 22.4188 -4049.08 GPRESSURE: 2733 -4424.85 -90.9912 -68.8222 -87.3001 -4529.83 20.8548 -65.3493 21.4262 -4049.78 ENERGY: 2733 2577.6048 3614.4235 5557.5382 9.3456 -90659.8402 2251.1575 0.0000 0.0000 0.0000 -76649.7706 0.0000 -76649.7706 -76649.7706 0.0000 -4323.9142 -4334.8212 329585.6008 -4323.9142 -4334.8212 LINE MINIMIZER BRACKET: DX 0.000229213 0.000929008 DU -0.118642 1.41569 DUDX -733.608 7.38205 3045.89 PRESSURE: 2734 -4407.48 -91.0009 -68.5328 -91.0009 -4515.31 22.3071 -68.5328 22.3071 -4049.19 GPRESSURE: 2734 -4424.93 -90.9776 -68.7342 -87.3191 -4529.75 20.8086 -65.2708 21.388 -4049.93 ENERGY: 2734 2577.5904 3614.4051 5557.5383 9.3438 -90659.7956 2251.1507 0.0000 0.0000 0.0000 -76649.7673 0.0000 -76649.7673 -76649.7673 0.0000 -4323.9938 -4334.8703 329585.6008 -4323.9938 -4334.8703 LINE MINIMIZER BRACKET: DX 2.29213e-05 0.000929008 DU -0.00321467 1.41569 DUDX -66.7715 7.38205 3045.89 PRESSURE: 2735 -4407.38 -90.997 -68.5868 -90.997 -4515.31 22.4077 -68.5868 22.4077 -4049.09 GPRESSURE: 2735 -4424.86 -90.993 -68.8121 -87.3053 -4529.83 20.8501 -65.3402 21.4225 -4049.8 ENERGY: 2735 2577.6033 3614.4216 5557.5382 9.3455 -90659.8372 2251.1568 0.0000 0.0000 0.0000 -76649.7718 0.0000 -76649.7718 -76649.7718 0.0000 -4323.9238 -4334.8278 329585.6008 -4323.9238 -4334.8278 LINE MINIMIZER BRACKET: DX 2.06292e-05 2.29213e-06 DU -0.00450046 0.00128579 DUDX -66.7715 -0.0125692 7.38205 LINE MINIMIZER REDUCING GRADIENT FROM 5419.8 TO 5.4198 PRESSURE: 2736 -4417.15 -88.8265 -65.3445 -88.8265 -4523.01 21.5312 -65.3445 21.5312 -4056.77 GPRESSURE: 2736 -4423.62 -89.3965 -65.1327 -84.6908 -4528.18 18.9403 -61.6405 20.2606 -4049.43 ENERGY: 2736 2581.5164 3615.3358 5557.4405 9.3268 -90667.0866 2251.5851 0.0000 0.0000 0.0000 -76651.8820 0.0000 -76651.8820 -76651.8820 0.0000 -4332.3066 -4333.7430 329585.6008 -4332.3066 -4333.7430 PRESSURE: 2737 -4427.97 -86.7035 -62.1984 -86.7035 -4531.74 20.6514 -62.1984 20.6514 -4065.57 GPRESSURE: 2737 -4422.37 -87.8224 -61.4585 -82.0961 -4526.5 16.9676 -57.9488 19.0459 -4049.13 ENERGY: 2737 2586.4325 3616.5453 5557.3602 9.3258 -90674.3138 2252.1367 0.0000 0.0000 0.0000 -76652.5133 0.0000 -76652.5133 -76652.5133 0.0000 -4341.7587 -4332.6662 329585.6008 -4341.7587 -4332.6662 PRESSURE: 2738 -4452.9 -82.3276 -56.0331 -82.3276 -4552.89 18.8828 -56.0331 18.8828 -4087.02 GPRESSURE: 2738 -4419.91 -84.484 -53.9573 -76.6974 -4523.62 12.8699 -50.4439 16.4467 -4049.26 ENERGY: 2738 2599.2850 3619.8523 5557.2513 9.3764 -90689.0799 2253.6587 0.0000 0.0000 0.0000 -76649.6561 0.0000 -76649.6561 -76649.6561 0.0000 -4364.2714 -4330.9307 329585.6008 -4364.2714 -4330.9307 LINE MINIMIZER BRACKET: DX 0.000515824 0.00103165 DU -0.631327 2.85716 DUDX -2711.37 20.1434 5586.31 PRESSURE: 2739 -4426.84 -86.9118 -62.5154 -86.9118 -4530.83 20.7509 -62.5154 20.7509 -4064.62 GPRESSURE: 2739 -4422.5 -87.9771 -61.8339 -82.353 -4526.67 17.1804 -58.3232 19.1811 -4049.14 ENERGY: 2739 2585.8957 3616.4111 5557.3674 9.3251 -90673.5888 2252.0757 0.0000 0.0000 0.0000 -76652.5138 0.0000 -76652.5138 -76652.5138 0.0000 -4340.7618 -4332.7707 329585.6008 -4340.7618 -4332.7707 LINE MINIMIZER BRACKET: DX 0.000464241 5.15824e-05 DU -0.631811 0.000483622 DUDX -2711.37 -254.197 20.1434 PRESSURE: 2740 -4427.37 -86.8114 -62.3663 -86.8114 -4531.25 20.7055 -62.3663 20.7055 -4065.08 GPRESSURE: 2740 -4422.42 -87.9026 -61.6572 -82.2297 -4526.57 17.0807 -58.1468 19.1191 -4049.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2586.1533 3616.4755 5557.3639 9.3254 -90673.9313 2252.1049 0.0000 0.0000 0.0000 -76652.5083 0.0000 -76652.5083 -76652.5083 0.0000 -4341.2329 -4332.7121 329585.6008 -4341.2329 -4332.7121 LINE MINIMIZER BRACKET: DX 0.000464241 2.48738e-05 DU -0.631811 0.00544759 DUDX -2711.37 -254.197 -121.966 PRESSURE: 2741 -4426.84 -86.9118 -62.5154 -86.9118 -4530.83 20.7509 -62.5154 20.7509 -4064.62 GPRESSURE: 2741 -4422.5 -87.9771 -61.8339 -82.353 -4526.67 17.1804 -58.3232 19.1811 -4049.14 ENERGY: 2741 2585.8957 3616.4111 5557.3674 9.3251 -90673.5888 2252.0757 0.0000 0.0000 0.0000 -76652.5138 0.0000 -76652.5138 -76652.5138 0.0000 -4340.7618 -4332.7707 329585.6008 -4340.7618 -4332.7707 LINE MINIMIZER REDUCING GRADIENT FROM 5535.7 TO 5.5357 PRESSURE: 2742 -4435.12 -88.0952 -60.6851 -88.0952 -4535.8 20.4865 -60.6851 20.4865 -4071.1 GPRESSURE: 2742 -4426.33 -89.7183 -59.9891 -83.4995 -4526.85 16.9454 -57.2778 19.6649 -4053.56 ENERGY: 2742 2586.9883 3617.3379 5557.2238 9.2911 -90678.0754 2252.5775 0.0000 0.0000 0.0000 -76654.6569 0.0000 -76654.6569 -76654.6569 0.0000 -4347.3418 -4335.5826 329585.6008 -4347.3418 -4335.5826 PRESSURE: 2743 -4444.46 -89.2046 -58.9552 -89.2046 -4541.87 20.295 -58.9552 20.295 -4078.77 GPRESSURE: 2743 -4430.17 -91.3659 -58.1572 -84.5541 -4527.08 16.7268 -56.2492 20.1555 -4058.12 ENERGY: 2743 2589.1413 3618.5753 5557.0967 9.2773 -90682.5834 2253.2058 0.0000 0.0000 0.0000 -76655.2869 0.0000 -76655.2869 -76655.2869 0.0000 -4355.0325 -4338.4551 329585.6008 -4355.0325 -4338.4551 PRESSURE: 2744 -4466.44 -91.2128 -55.6428 -91.2128 -4557.32 20.1849 -55.6428 20.1849 -4097.4 GPRESSURE: 2744 -4437.94 -94.4232 -54.3793 -86.3919 -4527.69 16.3787 -54.0996 21.2375 -4067.39 ENERGY: 2744 2596.6433 3621.9833 5556.8928 9.3122 -90691.6692 2254.8805 0.0000 0.0000 0.0000 -76651.9572 0.0000 -76651.9572 -76651.9572 0.0000 -4373.7187 -4344.3424 329585.6008 -4373.7187 -4344.3424 LINE MINIMIZER BRACKET: DX 0.000519526 0.00103905 DU -0.630021 3.32975 DUDX -2683.12 192.271 6035.67 PRESSURE: 2745 -4443.45 -89.0877 -59.1449 -89.0877 -4541.21 20.299 -59.1449 20.299 -4077.95 GPRESSURE: 2745 -4429.76 -91.1945 -58.3615 -84.4435 -4527.04 16.7361 -56.3725 20.0944 -4057.66 ENERGY: 2745 2588.8782 3618.4376 5557.1087 9.2778 -90682.1232 2253.1370 0.0000 0.0000 0.0000 -76655.2840 0.0000 -76655.2840 -76655.2840 0.0000 -4354.2038 -4338.1560 329585.6008 -4354.2038 -4338.1560 LINE MINIMIZER BRACKET: DX 5.19526e-05 0.00103905 DU -0.00299638 3.32975 DUDX -96.369 192.271 6035.67 PRESSURE: 2746 -4444.07 -89.1623 -59.0282 -89.1623 -4541.6 20.2967 -59.0282 20.2967 -4078.46 GPRESSURE: 2746 -4430.01 -91.3025 -58.2351 -84.5138 -4527.05 16.7303 -56.2959 20.132 -4057.95 ENERGY: 2746 2589.0389 3618.5220 5557.1013 9.2775 -90682.4052 2253.1792 0.0000 0.0000 0.0000 -76655.2864 0.0000 -76655.2864 -76655.2864 0.0000 -4354.7111 -4338.3385 329585.6008 -4354.7111 -4338.3385 LINE MINIMIZER BRACKET: DX 1.99823e-05 0.00103905 DU -0.000568614 3.32975 DUDX 81.1528 192.271 6035.67 PRESSURE: 2747 -4444.46 -89.2046 -58.9552 -89.2046 -4541.87 20.295 -58.9552 20.295 -4078.77 GPRESSURE: 2747 -4430.17 -91.3659 -58.1572 -84.5541 -4527.08 16.7268 -56.2492 20.1555 -4058.12 ENERGY: 2747 2589.1413 3618.5753 5557.0967 9.2773 -90682.5834 2253.2058 0.0000 0.0000 0.0000 -76655.2869 0.0000 -76655.2869 -76655.2869 0.0000 -4355.0325 -4338.4551 329585.6008 -4355.0325 -4338.4551 LINE MINIMIZER REDUCING GRADIENT FROM 5148.16 TO 5.14816 PRESSURE: 2748 -4431.23 -85.9482 -58.5153 -85.9482 -4530.39 21.5788 -58.5153 21.5788 -4064.45 GPRESSURE: 2748 -4426.52 -89.4873 -58.4987 -82.5153 -4524.55 18.4485 -57.4918 21.4375 -4055.86 ENERGY: 2748 2584.7894 3617.9257 5556.9069 9.2239 -90679.6966 2253.5583 0.0000 0.0000 0.0000 -76657.2924 0.0000 -76657.2924 -76657.2924 0.0000 -4342.0250 -4335.6405 329585.6008 -4342.0250 -4335.6405 PRESSURE: 2749 -4419.15 -82.6778 -58.1432 -82.6778 -4519.88 22.8656 -58.1432 22.8656 -4051.23 GPRESSURE: 2749 -4422.98 -87.572 -58.8147 -80.4305 -4521.96 20.1397 -58.7175 22.6856 -4053.65 ENERGY: 2749 2581.2295 3617.5566 5556.7348 9.1919 -90676.8219 2254.0265 0.0000 0.0000 0.0000 -76658.0826 0.0000 -76658.0826 -76658.0826 0.0000 -4330.0878 -4332.8661 329585.6008 -4330.0878 -4332.8661 PRESSURE: 2750 -4398.34 -76.2562 -57.8315 -76.2562 -4502.45 25.4259 -57.8315 25.4259 -4028.38 GPRESSURE: 2750 -4416.11 -83.7977 -59.6146 -76.3145 -4517.28 23.3863 -61.3402 25.0476 -4049.79 TIMING: 2750 CPU: 1068.5, 0.382405/step Wall: 1068.5, 0.382404/step, 0.132779 hours remaining, 2553.117188 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 2576.4929 3617.6605 5556.4443 9.1921 -90671.3843 2255.3378 0.0000 0.0000 0.0000 -76656.2567 0.0000 -76656.2567 -76656.2567 0.0000 -4309.7240 -4327.7249 329585.6008 -4309.7240 -4327.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 0.00051288 0.00102576 DU -0.790138 1.82583 DUDX -2843.73 -525.8 4172.08 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 -4416.53 -81.9327 -58.0875 -81.9327 -4517.69 23.1853 -58.0875 23.1853 -4048.37 GPRESSURE: 2751 -4422.16 -87.1322 -58.9045 -79.9512 -4521.44 20.5459 -59.0143 22.9874 -4053.17 ENERGY: 2751 2580.5287 3617.5117 5556.6981 9.1876 -90676.1816 2254.1502 0.0000 0.0000 0.0000 -76658.1053 0.0000 -76658.1053 -76658.1053 0.0000 -4327.5308 -4332.2551 329585.6008 -4327.5308 -4332.2551 LINE MINIMIZER BRACKET: DX 0.000116955 0.000908805 DU -0.0227544 1.84859 DUDX -525.8 5.44903 4172.08 PRESSURE: 2752 -4416.81 -82.0059 -58.1062 -82.0059 -4517.92 23.1579 -58.1062 23.1579 -4048.67 GPRESSURE: 2752 -4422.26 -87.1755 -58.909 -79.9975 -4521.5 20.5095 -58.9979 22.9619 -4053.23 ENERGY: 2752 2580.5969 3617.5156 5556.7017 9.1880 -90676.2579 2254.1375 0.0000 0.0000 0.0000 -76658.1182 0.0000 -76658.1182 -76658.1182 0.0000 -4327.7985 -4332.3307 329585.6008 -4327.7985 -4332.3307 LINE MINIMIZER BRACKET: DX 0.000105259 1.16955e-05 DU -0.0356556 0.0129012 DUDX -525.8 -47.7375 5.44903 PRESSURE: 2753 -4416.79 -81.9986 -58.1056 -81.9986 -4517.9 23.1608 -58.1056 23.1608 -4048.64 GPRESSURE: 2753 -4422.26 -87.1713 -58.9098 -79.9929 -4521.49 20.5133 -59.0008 22.9647 -4053.23 ENERGY: 2753 2580.5901 3617.5152 5556.7013 9.1880 -90676.2516 2254.1388 0.0000 0.0000 0.0000 -76658.1183 0.0000 -76658.1183 -76658.1183 0.0000 -4327.7732 -4332.3246 329585.6008 -4327.7732 -4332.3246 LINE MINIMIZER BRACKET: DX 1.16955e-06 1.05259e-05 DU -3.71617e-05 0.0129384 DUDX -47.7375 -42.4224 5.44903 PRESSURE: 2754 -4416.76 -81.992 -58.0998 -81.992 -4517.88 23.1645 -58.0998 23.1645 -4048.61 GPRESSURE: 2754 -4422.25 -87.1673 -58.9051 -79.9889 -4521.49 20.5177 -58.9983 22.9683 -4053.22 ENERGY: 2754 2580.5839 3617.5148 5556.7010 9.1879 -90676.2449 2254.1399 0.0000 0.0000 0.0000 -76658.1173 0.0000 -76658.1173 -76658.1173 0.0000 -4327.7493 -4332.3179 329585.6008 -4327.7493 -4332.3179 LINE MINIMIZER BRACKET: DX 1.16955e-06 1.05259e-06 DU -3.71617e-05 0.000937213 DUDX -47.7375 -42.4224 -37.645 PRESSURE: 2755 -4416.79 -81.9986 -58.1056 -81.9986 -4517.9 23.1608 -58.1056 23.1608 -4048.64 GPRESSURE: 2755 -4422.26 -87.1713 -58.9098 -79.9929 -4521.49 20.5133 -59.0008 22.9647 -4053.23 ENERGY: 2755 2580.5901 3617.5152 5556.7013 9.1880 -90676.2516 2254.1388 0.0000 0.0000 0.0000 -76658.1183 0.0000 -76658.1183 -76658.1183 0.0000 -4327.7732 -4332.3246 329585.6008 -4327.7732 -4332.3246 LINE MINIMIZER REDUCING GRADIENT FROM 4920.8 TO 4.9208 PRESSURE: 2756 -4417.43 -79.6499 -58.0405 -79.6499 -4513.92 21.8134 -58.0405 21.8134 -4042.07 GPRESSURE: 2756 -4424.88 -86.048 -57.9378 -78.6803 -4521.83 19.8185 -59.0927 22.1201 -4053.36 ENERGY: 2756 2578.5143 3616.7531 5556.4847 9.1657 -90676.0306 2255.0074 0.0000 0.0000 0.0000 -76660.1055 0.0000 -76660.1055 -76660.1055 0.0000 -4324.4719 -4333.3565 329585.6008 -4324.4719 -4333.3565 PRESSURE: 2757 -4419.08 -77.2938 -58.0584 -77.2938 -4511.04 20.4453 -58.0584 20.4453 -4036.63 GPRESSURE: 2757 -4427.57 -84.8877 -56.9718 -77.3332 -4522.31 19.0781 -59.2032 21.2236 -4053.66 ENERGY: 2757 2577.3141 3616.2760 5556.2862 9.1591 -90675.8791 2255.9693 0.0000 0.0000 0.0000 -76660.8745 0.0000 -76660.8745 -76660.8745 0.0000 -4322.2482 -4334.5134 329585.6008 -4322.2482 -4334.5134 PRESSURE: 2758 -4425.3 -72.6795 -58.1799 -72.6795 -4508.23 17.7894 -58.1799 17.7894 -4028.73 GPRESSURE: 2758 -4433.06 -82.6105 -54.9299 -74.6535 -4523.36 17.6108 -59.3099 19.4272 -4054.36 ENERGY: 2758 2577.5455 3616.1776 5555.9438 9.1926 -90675.5591 2258.1926 0.0000 0.0000 0.0000 -76658.5069 0.0000 -76658.5069 -76658.5069 0.0000 -4320.7507 -4336.9287 329585.6008 -4320.7507 -4336.9287 LINE MINIMIZER BRACKET: DX 0.00053199 0.00106398 DU -0.769051 2.36759 DUDX -2568.1 -205.276 4564.54 PRESSURE: 2759 -4419.52 -76.8111 -58.0559 -76.8111 -4510.6 20.1993 -58.0559 20.1993 -4035.69 GPRESSURE: 2759 -4428.11 -84.6442 -56.7627 -77.0491 -4522.43 18.9538 -59.2103 21.0717 -4053.75 ENERGY: 2759 2577.1792 3616.2148 5556.2487 9.1596 -90675.8619 2256.1732 0.0000 0.0000 0.0000 -76660.8864 0.0000 -76660.8864 -76660.8864 0.0000 -4321.9378 -4334.7659 329585.6008 -4321.9378 -4334.7659 LINE MINIMIZER BRACKET: DX 0.000106398 0.000957583 DU -0.0118691 2.37946 DUDX -205.276 268.795 4564.54 PRESSURE: 2760 -4419.37 -76.9796 -58.0449 -76.9796 -4510.76 20.2715 -58.0449 20.2715 -4036.02 GPRESSURE: 2760 -4427.93 -84.7283 -56.8252 -77.1473 -4522.39 18.9842 -59.1961 21.1113 -4053.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2577.2229 3616.2351 5556.2618 9.1594 -90675.8722 2256.1007 0.0000 0.0000 0.0000 -76660.8923 0.0000 -76660.8923 -76660.8923 0.0000 -4322.0479 -4334.6811 329585.6008 -4322.0479 -4334.6811 LINE MINIMIZER BRACKET: DX 6.88019e-05 3.75961e-05 DU -0.0177939 0.00592481 DUDX -205.276 101.261 268.795 PRESSURE: 2761 -4419.34 -77.0203 -58.0458 -77.0203 -4510.8 20.2961 -58.0458 20.2961 -4036.11 GPRESSURE: 2761 -4427.89 -84.7469 -56.8446 -77.1701 -4522.39 18.9975 -59.1963 21.1277 -4053.72 ENERGY: 2761 2577.2348 3616.2406 5556.2652 9.1593 -90675.8803 2256.0821 0.0000 0.0000 0.0000 -76660.8983 0.0000 -76660.8983 -76660.8983 0.0000 -4322.0835 -4334.6655 329585.6008 -4322.0835 -4334.6655 LINE MINIMIZER BRACKET: DX 5.91226e-05 9.67936e-06 DU -0.0237683 0.00597436 DUDX -205.276 58.1323 101.261 PRESSURE: 2762 -4419.32 -77.0504 -58.0391 -77.0504 -4510.82 20.3143 -58.0391 20.3143 -4036.15 GPRESSURE: 2762 -4427.86 -84.7641 -56.8498 -77.1894 -4522.38 19.0083 -59.189 21.1405 -4053.7 ENERGY: 2762 2577.2423 3616.2440 5556.2673 9.1593 -90675.8774 2256.0708 0.0000 0.0000 0.0000 -76660.8939 0.0000 -76660.8939 -76660.8939 0.0000 -4322.0961 -4334.6472 329585.6008 -4322.0961 -4334.6472 LINE MINIMIZER BRACKET: DX 5.91226e-06 9.67936e-06 DU -0.00443015 0.00597436 DUDX 31.7378 58.1323 101.261 PRESSURE: 2763 -4419.34 -77.0203 -58.0458 -77.0203 -4510.8 20.2961 -58.0458 20.2961 -4036.11 GPRESSURE: 2763 -4427.89 -84.7469 -56.8446 -77.1701 -4522.39 18.9975 -59.1963 21.1277 -4053.72 ENERGY: 2763 2577.2348 3616.2406 5556.2652 9.1593 -90675.8803 2256.0821 0.0000 0.0000 0.0000 -76660.8983 0.0000 -76660.8983 -76660.8983 0.0000 -4322.0835 -4334.6655 329585.6008 -4322.0835 -4334.6655 LINE MINIMIZER REDUCING GRADIENT FROM 4853.47 TO 4.85347 PRESSURE: 2764 -4434.1 -76.6886 -58.911 -76.6886 -4520.73 19.1581 -58.911 19.1581 -4049.71 GPRESSURE: 2764 -4430.42 -83.5843 -56.5933 -76.8274 -4522.23 18.8044 -60.0275 20.7628 -4055.71 ENERGY: 2764 2580.0807 3616.8401 5556.0632 9.2213 -90681.9364 2256.8950 0.0000 0.0000 0.0000 -76662.8360 0.0000 -76662.8360 -76662.8360 0.0000 -4334.8453 -4336.1229 329585.6008 -4334.8453 -4336.1229 PRESSURE: 2765 -4449.85 -76.3836 -59.8705 -76.3836 -4531.63 18.0144 -59.8705 18.0144 -4064.16 GPRESSURE: 2765 -4433.02 -82.4246 -56.3629 -76.4867 -4522.11 18.5928 -60.8771 20.3763 -4057.63 ENERGY: 2765 2583.7745 3617.7261 5555.8804 9.3036 -90687.9544 2257.8024 0.0000 0.0000 0.0000 -76663.4673 0.0000 -76663.4673 -76663.4673 0.0000 -4348.5454 -4337.5887 329585.6008 -4348.5454 -4337.5887 PRESSURE: 2766 -4484.27 -76.0027 -62.0566 -76.0027 -4556.54 15.6326 -62.0566 15.6326 -4096.41 GPRESSURE: 2766 -4438.38 -80.2657 -55.9891 -75.9419 -4522.22 18.0334 -62.654 19.4695 -4061.98 ENERGY: 2766 2593.7178 3620.3576 5555.5728 9.5304 -90700.1557 2259.9237 0.0000 0.0000 0.0000 -76661.0533 0.0000 -76661.0533 -76661.0533 0.0000 -4379.0709 -4340.8594 329585.6008 -4379.0709 -4340.8594 LINE MINIMIZER BRACKET: DX 0.000525324 0.00105065 DU -0.631289 2.41397 DUDX -2512.44 -156.458 4613.7 PRESSURE: 2767 -4453.1 -76.3647 -60.0671 -76.3647 -4533.89 17.7691 -60.0671 17.7691 -4067.13 GPRESSURE: 2767 -4433.53 -82.2315 -56.3135 -76.4577 -4522.07 18.5316 -61.0434 20.2819 -4057.98 ENERGY: 2767 2584.6152 3617.9377 5555.8462 9.3226 -90689.1319 2257.9958 0.0000 0.0000 0.0000 -76663.4146 0.0000 -76663.4146 -76663.4146 0.0000 -4351.3725 -4337.8577 329585.6008 -4351.3725 -4337.8577 LINE MINIMIZER BRACKET: DX 0.000525324 0.000105065 DU -0.631289 0.0527532 DUDX -2512.44 -156.458 316.788 PRESSURE: 2768 -4450.23 -76.3777 -59.8907 -76.3777 -4531.9 17.9786 -59.8907 17.9786 -4064.52 GPRESSURE: 2768 -4433.09 -82.3984 -56.3548 -76.4799 -4522.11 18.5788 -60.8934 20.3588 -4057.68 ENERGY: 2768 2583.8725 3617.7506 5555.8763 9.3058 -90688.0995 2257.8252 0.0000 0.0000 0.0000 -76663.4690 0.0000 -76663.4690 -76663.4690 0.0000 -4348.8854 -4337.6273 329585.6008 -4348.8854 -4337.6273 LINE MINIMIZER BRACKET: DX 1.24804e-05 9.25843e-05 DU -0.00170978 0.054463 DUDX -156.458 -100.308 316.788 PRESSURE: 2769 -4450.52 -76.3777 -59.904 -76.3777 -4532.1 17.9611 -59.904 17.9611 -4064.79 GPRESSURE: 2769 -4433.13 -82.3826 -56.3467 -76.4788 -4522.11 18.5774 -60.9047 20.3544 -4057.72 ENERGY: 2769 2583.9456 3617.7689 5555.8733 9.3075 -90688.2052 2257.8421 0.0000 0.0000 0.0000 -76663.4678 0.0000 -76663.4678 -76663.4678 0.0000 -4349.1356 -4337.6533 329585.6008 -4349.1356 -4337.6533 LINE MINIMIZER BRACKET: DX 1.24804e-05 9.25843e-06 DU -0.00170978 0.00124003 DUDX -156.458 -100.308 -58.632 PRESSURE: 2770 -4450.23 -76.3777 -59.8907 -76.3777 -4531.9 17.9786 -59.8907 17.9786 -4064.52 GPRESSURE: 2770 -4433.09 -82.3984 -56.3548 -76.4799 -4522.11 18.5788 -60.8934 20.3588 -4057.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2583.8725 3617.7506 5555.8763 9.3058 -90688.0995 2257.8252 0.0000 0.0000 0.0000 -76663.4690 0.0000 -76663.4690 -76663.4690 0.0000 -4348.8854 -4337.6273 329585.6008 -4348.8854 -4337.6273 LINE MINIMIZER REDUCING GRADIENT FROM 5445.4 TO 5.4454 PRESSURE: 2771 -4456.63 -76.9432 -59.5072 -76.9432 -4539.6 17.9463 -59.5072 17.9463 -4069.03 GPRESSURE: 2771 -4432.8 -82.0734 -56.0909 -77.3166 -4521.82 19.2351 -60.5499 20.5327 -4053.88 ENERGY: 2771 2586.3299 3617.8872 5555.7143 9.4000 -90693.2509 2258.4462 0.0000 0.0000 0.0000 -76665.4734 0.0000 -76665.4734 -76665.4734 0.0000 -4355.0871 -4336.1671 329585.6008 -4355.0871 -4336.1671 PRESSURE: 2772 -4464.09 -77.4312 -59.2242 -77.4312 -4548.5 17.8542 -59.2242 17.8542 -4074.9 GPRESSURE: 2772 -4432.57 -81.648 -55.8701 -78.0421 -4521.71 19.8256 -60.248 20.6329 -4050.42 ENERGY: 2772 2589.6815 3618.3009 5555.5694 9.5180 -90698.5406 2259.1851 0.0000 0.0000 0.0000 -76666.2858 0.0000 -76666.2858 -76666.2858 0.0000 -4362.4960 -4334.9022 329585.6008 -4362.4960 -4334.9022 PRESSURE: 2773 -4482.2 -78.5786 -58.7411 -78.5786 -4569.39 17.5559 -58.7411 17.5559 -4089.96 GPRESSURE: 2773 -4432.32 -80.8909 -55.3546 -79.5673 -4521.56 20.8683 -59.5689 20.684 -4043.72 ENERGY: 2773 2599.0800 3619.9601 5555.3306 9.8238 -90709.1987 2261.0437 0.0000 0.0000 0.0000 -76663.9605 0.0000 -76663.9605 -76663.9605 0.0000 -4380.5147 -4332.5332 329585.6008 -4380.5147 -4332.5332 LINE MINIMIZER BRACKET: DX 0.00050011 0.00100022 DU -0.812478 2.32536 DUDX -2876.05 -290.615 4943.58 PRESSURE: 2774 -4465.73 -77.5275 -59.1751 -77.5275 -4550.41 17.8379 -59.1751 17.8379 -4076.16 GPRESSURE: 2774 -4432.56 -81.5559 -55.8283 -78.1832 -4521.69 19.9425 -60.19 20.6533 -4049.7 ENERGY: 2774 2590.4594 3618.4169 5555.5425 9.5444 -90699.5958 2259.3476 0.0000 0.0000 0.0000 -76666.2852 0.0000 -76666.2852 -76666.2852 0.0000 -4364.0992 -4334.6497 329585.6008 -4364.0992 -4334.6497 LINE MINIMIZER BRACKET: DX 0.00050011 0.000100022 DU -0.812478 0.000643081 DUDX -2876.05 -290.615 228.767 PRESSURE: 2775 -4464.9 -77.4679 -59.1988 -77.4679 -4549.42 17.8515 -59.1988 17.8515 -4075.51 GPRESSURE: 2775 -4432.58 -81.5934 -55.847 -78.0997 -4521.7 19.8885 -60.2188 20.6483 -4050.07 ENERGY: 2775 2590.0575 3618.3562 5555.5561 9.5308 -90699.0590 2259.2640 0.0000 0.0000 0.0000 -76666.2944 0.0000 -76666.2944 -76666.2944 0.0000 -4363.2776 -4334.7817 329585.6008 -4363.2776 -4334.7817 LINE MINIMIZER BRACKET: DX 4.89285e-05 5.10934e-05 DU -0.00859604 0.00923912 DUDX -290.615 -36.5954 228.767 PRESSURE: 2776 -4464.98 -77.4837 -59.1926 -77.4837 -4549.52 17.8476 -59.1926 17.8476 -4075.57 GPRESSURE: 2776 -4432.58 -81.5991 -55.8416 -78.1177 -4521.69 19.8912 -60.2118 20.6454 -4050.03 ENERGY: 2776 2590.0973 3618.3622 5555.5548 9.5321 -90699.1112 2259.2723 0.0000 0.0000 0.0000 -76666.2926 0.0000 -76666.2926 -76666.2926 0.0000 -4363.3575 -4334.7667 329585.6008 -4363.3575 -4334.7667 LINE MINIMIZER BRACKET: DX 4.89285e-05 5.10934e-06 DU -0.00859604 0.00183967 DUDX -290.615 -36.5954 -10.0089 PRESSURE: 2777 -4464.9 -77.4679 -59.1988 -77.4679 -4549.42 17.8515 -59.1988 17.8515 -4075.51 GPRESSURE: 2777 -4432.58 -81.5934 -55.847 -78.0997 -4521.7 19.8885 -60.2188 20.6483 -4050.07 ENERGY: 2777 2590.0575 3618.3562 5555.5561 9.5308 -90699.0590 2259.2640 0.0000 0.0000 0.0000 -76666.2944 0.0000 -76666.2944 -76666.2944 0.0000 -4363.2776 -4334.7817 329585.6008 -4363.2776 -4334.7817 LINE MINIMIZER REDUCING GRADIENT FROM 5422.7 TO 5.4227 PRESSURE: 2778 -4452.26 -77.2415 -59.3843 -77.2415 -4537.94 18.2611 -59.3843 18.2611 -4063.83 GPRESSURE: 2778 -4432.17 -82.4388 -56.2421 -78.6898 -4519.78 19.2557 -59.8298 20.1586 -4048.72 ENERGY: 2778 2587.2007 3616.9044 5555.4547 9.5377 -90697.6442 2260.1238 0.0000 0.0000 0.0000 -76668.4229 0.0000 -76668.4229 -76668.4229 0.0000 -4351.3409 -4333.5557 329585.6008 -4351.3409 -4333.5557 PRESSURE: 2779 -4440.59 -76.9965 -59.6932 -76.9965 -4527.44 18.6494 -59.6932 18.6494 -4053.18 GPRESSURE: 2779 -4431.7 -83.2391 -56.6837 -79.2225 -4517.83 18.6054 -59.502 19.6519 -4047.36 ENERGY: 2779 2585.1393 3615.6809 5555.3686 9.5652 -90696.2132 2261.1193 0.0000 0.0000 0.0000 -76669.3400 0.0000 -76669.3400 -76669.3400 0.0000 -4340.4028 -4332.2978 329585.6008 -4340.4028 -4332.2978 PRESSURE: 2780 -4420.66 -76.7915 -60.4378 -76.7915 -4509.63 19.2849 -60.4378 19.2849 -4035.3 GPRESSURE: 2780 -4431.07 -85.0387 -57.5221 -80.4754 -4514.01 17.1871 -58.7778 18.4984 -4044.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2583.4104 3613.9225 5555.2413 9.6814 -90693.6141 2263.5417 0.0000 0.0000 0.0000 -76667.8169 0.0000 -76667.8169 -76667.8169 0.0000 -4321.8637 -4329.9979 329585.6008 -4321.8637 -4329.9979 LINE MINIMIZER BRACKET: DX 0.000494768 0.000989537 DU -0.917065 1.52309 DUDX -3110.14 -783.537 3930.3 PRESSURE: 2781 -4436.94 -76.9395 -59.8097 -76.9395 -4524.11 18.7903 -59.8097 18.7903 -4049.86 GPRESSURE: 2781 -4431.59 -83.5285 -56.8325 -79.4197 -4517.14 18.4 -59.3867 19.4928 -4046.94 ENERGY: 2781 2584.6236 3615.3199 5555.3429 9.5791 -90695.7529 2261.4867 0.0000 0.0000 0.0000 -76669.4008 0.0000 -76669.4008 -76669.4008 0.0000 -4336.9678 -4331.8925 329585.6008 -4336.9678 -4331.8925 LINE MINIMIZER BRACKET: DX 0.000166902 0.000822634 DU -0.0608537 1.58394 DUDX -783.537 5.44862 3930.3 PRESSURE: 2782 -4437.29 -76.9455 -59.7857 -76.9455 -4524.42 18.7761 -59.7857 18.7761 -4050.18 GPRESSURE: 2782 -4431.59 -83.4997 -56.8052 -79.4 -4517.2 18.4204 -59.3861 19.5082 -4046.98 ENERGY: 2782 2584.6711 3615.3548 5555.3454 9.5776 -90695.7902 2261.4492 0.0000 0.0000 0.0000 -76669.3922 0.0000 -76669.3922 -76669.3922 0.0000 -4337.2958 -4331.9230 329585.6008 -4337.2958 -4331.9230 LINE MINIMIZER BRACKET: DX 1.66902e-05 0.000822634 DU -0.00864174 1.58394 DUDX -73.4819 5.44862 3930.3 PRESSURE: 2783 -4436.97 -76.9401 -59.8086 -76.9401 -4524.14 18.7892 -59.8086 18.7892 -4049.89 GPRESSURE: 2783 -4431.59 -83.5256 -56.8312 -79.4177 -4517.15 18.4024 -59.388 19.4948 -4046.95 ENERGY: 2783 2584.6283 3615.3233 5555.3432 9.5789 -90695.7574 2261.4829 0.0000 0.0000 0.0000 -76669.4007 0.0000 -76669.4007 -76669.4007 0.0000 -4337.0014 -4331.8964 329585.6008 -4337.0014 -4331.8964 LINE MINIMIZER BRACKET: DX 1.66902e-06 0.000822634 DU -6.98959e-05 1.58394 DUDX -2.44971 5.44862 3930.3 LINE MINIMIZER REDUCING GRADIENT FROM 5189.98 TO 5.18998 PRESSURE: 2784 -4424.94 -76.3981 -60.1348 -76.3981 -4505.89 19.0794 -60.1348 19.0794 -4043.1 GPRESSURE: 2784 -4430.95 -83.6203 -57.0983 -78.7933 -4510.16 17.7832 -59.2208 19.6291 -4047.41 ENERGY: 2784 2581.7081 3614.0656 5555.2610 9.4749 -90694.6099 2262.6617 0.0000 0.0000 0.0000 -76671.4385 0.0000 -76671.4385 -76671.4385 0.0000 -4324.6431 -4329.5070 329585.6008 -4324.6431 -4329.5070 PRESSURE: 2785 -4414.1 -75.7616 -60.5243 -75.7616 -4488.66 19.3587 -60.5243 19.3587 -4037.07 GPRESSURE: 2785 -4430.52 -83.5841 -57.3737 -78.0429 -4503.18 17.1695 -59.0506 19.7687 -4047.65 ENERGY: 2785 2579.6029 3613.0541 5555.1943 9.3929 -90693.4687 2263.9771 0.0000 0.0000 0.0000 -76672.2473 0.0000 -76672.2473 -76672.2473 0.0000 -4313.2735 -4327.1171 329585.6008 -4313.2735 -4327.1171 PRESSURE: 2786 -4395.04 -74.5311 -61.458 -74.5311 -4457.18 19.7066 -61.458 19.7066 -4028.24 GPRESSURE: 2786 -4429.35 -83.4786 -57.9013 -76.4673 -4489.22 15.7787 -58.6803 19.8674 -4048.43 ENERGY: 2786 2577.8377 3611.7734 5555.1070 9.2963 -90691.2107 2267.0386 0.0000 0.0000 0.0000 -76670.1576 0.0000 -76670.1576 -76670.1576 0.0000 -4293.4860 -4322.3331 329585.6008 -4293.4860 -4322.3331 LINE MINIMIZER BRACKET: DX 0.000500417 0.00100083 DU -0.808781 2.08968 DUDX -2820.83 -443.855 4357.84 PRESSURE: 2787 -4411.99 -75.6422 -60.6227 -75.6422 -4485.27 19.4174 -60.6227 19.4174 -4036.01 GPRESSURE: 2787 -4430.38 -83.5809 -57.4421 -77.8964 -4501.73 17.0519 -59.0288 19.8015 -4047.73 ENERGY: 2787 2579.2796 3612.8814 5555.1828 9.3792 -90693.2196 2264.2570 0.0000 0.0000 0.0000 -76672.2395 0.0000 -76672.2395 -76672.2395 0.0000 -4311.0923 -4326.6141 329585.6008 -4311.0923 -4326.6141 LINE MINIMIZER BRACKET: DX 0.000500417 0.000100083 DU -0.808781 0.00786154 DUDX -2820.83 -443.855 33.1044 PRESSURE: 2788 -4413.22 -75.7165 -60.555 -75.7165 -4487.21 19.3856 -60.555 19.3856 -4036.64 GPRESSURE: 2788 -4430.48 -83.5885 -57.3923 -77.987 -4502.56 17.1217 -59.0308 19.7851 -4047.71 ENERGY: 2788 2579.4616 3612.9795 5555.1893 9.3870 -90693.3732 2264.0954 0.0000 0.0000 0.0000 -76672.2604 0.0000 -76672.2604 -76672.2604 0.0000 -4312.3543 -4326.9157 329585.6008 -4312.3543 -4326.9157 LINE MINIMIZER BRACKET: DX 4.25173e-05 5.75661e-05 DU -0.0130983 0.0209598 DUDX -443.855 -241.332 33.1044 PRESSURE: 2789 -4412.97 -75.6933 -60.5693 -75.6933 -4486.8 19.3862 -60.5693 19.3862 -4036.51 GPRESSURE: 2789 -4430.46 -83.579 -57.403 -77.9608 -4502.37 17.1022 -59.0309 19.7832 -4047.71 ENERGY: 2789 2579.4245 3612.9597 5555.1880 9.3854 -90693.3362 2264.1274 0.0000 0.0000 0.0000 -76672.2511 0.0000 -76672.2511 -76672.2511 0.0000 -4312.0943 -4326.8482 329585.6008 -4312.0943 -4326.8482 LINE MINIMIZER BRACKET: DX 4.25173e-05 1.14732e-05 DU -0.0130983 0.00926983 DUDX -443.855 -241.332 -186.613 PRESSURE: 2790 -4413.22 -75.7165 -60.555 -75.7165 -4487.21 19.3856 -60.555 19.3856 -4036.64 GPRESSURE: 2790 -4430.48 -83.5885 -57.3923 -77.987 -4502.56 17.1217 -59.0308 19.7851 -4047.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2579.4616 3612.9795 5555.1893 9.3870 -90693.3732 2264.0954 0.0000 0.0000 0.0000 -76672.2604 0.0000 -76672.2604 -76672.2604 0.0000 -4312.3543 -4326.9157 329585.6008 -4312.3543 -4326.9157 LINE MINIMIZER REDUCING GRADIENT FROM 5756.73 TO 5.75673 PRESSURE: 2791 -4417.95 -78.0421 -62.0736 -78.0421 -4491.58 17.5443 -62.0736 17.5443 -4036.6 GPRESSURE: 2791 -4430.69 -84.8875 -59.7262 -79.0323 -4503.73 15.9214 -60.9871 18.9468 -4041.5 ENERGY: 2791 2580.9904 3613.4301 5555.0948 9.2772 -90698.4173 2265.3360 0.0000 0.0000 0.0000 -76674.2888 0.0000 -76674.2888 -76674.2888 0.0000 -4315.3798 -4325.3038 329585.6008 -4315.3798 -4325.3038 PRESSURE: 2792 -4423.73 -80.3881 -63.5908 -80.3881 -4497.12 15.6387 -63.5908 15.6387 -4037.73 GPRESSURE: 2792 -4430.88 -86.1648 -61.9873 -80.0452 -4505 14.6901 -62.8698 18.0787 -4035.4 ENERGY: 2792 2583.4841 3614.1684 5555.0190 9.1947 -90703.5048 2266.7092 0.0000 0.0000 0.0000 -76674.9295 0.0000 -76674.9295 -76674.9295 0.0000 -4319.5284 -4323.7632 329585.6008 -4319.5284 -4323.7632 PRESSURE: 2793 -4438.63 -85.4187 -66.9479 -85.4187 -4511.45 11.6219 -66.9479 11.6219 -4043.59 GPRESSURE: 2793 -4431.44 -88.9239 -66.6335 -82.2553 -4507.6 12.1338 -66.7516 16.2136 -4023.67 ENERGY: 2793 2591.3650 3616.5121 5554.9243 9.1106 -90713.8524 2269.8730 0.0000 0.0000 0.0000 -76672.0673 0.0000 -76672.0673 -76672.0673 0.0000 -4331.2244 -4320.9048 329585.6008 -4331.2244 -4320.9048 LINE MINIMIZER BRACKET: DX 0.000481986 0.000963973 DU -0.640612 2.86216 DUDX -2893.16 -21.5874 5761.28 PRESSURE: 2794 -4425.02 -80.9162 -63.9164 -80.9162 -4498.35 15.2526 -63.9164 15.2526 -4038.11 GPRESSURE: 2794 -4430.93 -86.4745 -62.4522 -80.2985 -4505.25 14.4426 -63.26 17.9025 -4034.21 ENERGY: 2794 2584.0985 3614.3507 5555.0062 9.1815 -90704.5300 2267.0001 0.0000 0.0000 0.0000 -76674.8931 0.0000 -76674.8931 -76674.8931 0.0000 -4320.4953 -4323.4650 329585.6008 -4320.4953 -4323.4650 LINE MINIMIZER BRACKET: DX 0.000481986 9.63973e-05 DU -0.640612 0.0363792 DUDX -2893.16 -21.5874 553.691 PRESSURE: 2795 -4423.87 -80.4433 -63.6183 -80.4433 -4497.24 15.5999 -63.6183 15.5999 -4037.76 GPRESSURE: 2795 -4430.9 -86.1984 -62.0292 -80.0731 -4505.03 14.6647 -62.9041 18.0606 -4035.28 ENERGY: 2795 2583.5438 3614.1861 5555.0177 9.1933 -90703.6078 2266.7380 0.0000 0.0000 0.0000 -76674.9289 0.0000 -76674.9289 -76674.9289 0.0000 -4319.6238 -4323.7340 329585.6008 -4319.6238 -4323.7340 LINE MINIMIZER BRACKET: DX 0.000481986 9.63973e-06 DU -0.640612 0.000585454 DUDX -2893.16 -21.5874 35.8995 PRESSURE: 2796 -4423.75 -80.3917 -63.5892 -80.3917 -4497.14 15.635 -63.5892 15.635 -4037.73 GPRESSURE: 2796 -4430.89 -86.1656 -61.9875 -80.0452 -4505.01 14.6884 -62.8689 18.0776 -4035.38 ENERGY: 2796 2583.4919 3614.1707 5555.0189 9.1945 -90703.5173 2266.7129 0.0000 0.0000 0.0000 -76674.9284 0.0000 -76674.9284 -76674.9284 0.0000 -4319.5398 -4323.7581 329585.6008 -4319.5398 -4323.7581 LINE MINIMIZER BRACKET: DX 0.000481986 1.26394e-06 DU -0.640612 0.00103587 DUDX -2893.16 -21.5874 -14.0458 PRESSURE: 2797 -4423.73 -80.3881 -63.5908 -80.3881 -4497.12 15.6387 -63.5908 15.6387 -4037.73 GPRESSURE: 2797 -4430.88 -86.1648 -61.9873 -80.0452 -4505 14.6901 -62.8698 18.0787 -4035.4 ENERGY: 2797 2583.4841 3614.1684 5555.0190 9.1947 -90703.5048 2266.7092 0.0000 0.0000 0.0000 -76674.9295 0.0000 -76674.9295 -76674.9295 0.0000 -4319.5284 -4323.7632 329585.6008 -4319.5284 -4323.7632 LINE MINIMIZER REDUCING GRADIENT FROM 4799.82 TO 4.79982 PRESSURE: 2798 -4432.4 -81.2405 -62.5498 -81.2405 -4506.84 14.3957 -62.5498 14.3957 -4044.93 GPRESSURE: 2798 -4429.04 -85.299 -61.6049 -79.119 -4504.03 13.7031 -62.4104 16.6575 -4034.35 ENERGY: 2798 2585.9613 3615.1344 5554.9273 9.1716 -90709.9263 2267.8846 0.0000 0.0000 0.0000 -76676.8472 0.0000 -76676.8472 -76676.8472 0.0000 -4328.0576 -4322.4749 329585.6008 -4328.0576 -4322.4749 PRESSURE: 2799 -4442.01 -82.0798 -61.5155 -82.0798 -4517.43 13.1151 -61.5155 13.1151 -4053.07 GPRESSURE: 2799 -4427.22 -84.3799 -61.1697 -78.1389 -4503.01 12.7016 -61.9003 15.2232 -4033.34 ENERGY: 2799 2589.0994 3616.3969 5554.8540 9.1703 -90716.3257 2269.1572 0.0000 0.0000 0.0000 -76677.6480 0.0000 -76677.6480 -76677.6480 0.0000 -4337.5015 -4321.1896 329585.6008 -4337.5015 -4321.1896 PRESSURE: 2800 -4464.33 -83.9443 -59.535 -83.9443 -4541.95 10.2996 -59.535 10.2996 -4072.44 GPRESSURE: 2800 -4423.92 -82.5967 -60.2325 -76.2257 -4501.57 10.5134 -60.785 12.1644 -4031.69 TIMING: 2800 CPU: 1087.76, 0.385341/step Wall: 1087.76, 0.385341/step, 0.128447 hours remaining, 2553.117188 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 2597.3645 3619.8128 5554.7628 9.2342 -90729.4465 2272.0079 0.0000 0.0000 0.0000 -76676.2643 0.0000 -76676.2643 -76676.2643 0.0000 -4359.5743 -4319.0598 329585.6008 -4359.5743 -4319.0598 LINE MINIMIZER BRACKET: DX 0.000513341 0.00102668 DU -0.800717 1.3837 DUDX -2748.64 -689.374 3465.33 PRESSURE: 2801 -4445.51 -82.4244 -61.2102 -82.4244 -4521.31 12.6517 -61.2102 12.6517 -4056.13 GPRESSURE: 2801 -4426.65 -84.1189 -61.0562 -77.8559 -4502.77 12.3378 -61.7615 14.7128 -4033.1 ENERGY: 2801 2590.3112 3616.8914 5554.8334 9.1749 -90718.5569 2269.6104 0.0000 0.0000 0.0000 -76677.7356 0.0000 -76677.7356 -76677.7356 0.0000 -4340.9865 -4320.8373 329585.6008 -4340.9865 -4320.8373 LINE MINIMIZER BRACKET: DX 0.000173718 0.000852963 DU -0.0876454 1.47135 DUDX -689.374 9.72728 3465.33 PRESSURE: 2802 -4445.16 -82.3865 -61.2377 -82.3865 -4520.91 12.6982 -61.2377 12.6982 -4055.83 GPRESSURE: 2802 -4426.71 -84.1419 -61.0653 -77.8805 -4502.78 12.374 -61.7721 14.7642 -4033.13 ENERGY: 2802 2590.1866 3616.8404 5554.8353 9.1743 -90718.3364 2269.5646 0.0000 0.0000 0.0000 -76677.7351 0.0000 -76677.7351 -76677.7351 0.0000 -4340.6363 -4320.8753 329585.6008 -4340.6363 -4320.8753 LINE MINIMIZER BRACKET: DX 1.73718e-05 0.000852963 DU -0.000493199 1.47135 DUDX -60.2796 9.72728 3465.33 PRESSURE: 2803 -4445.46 -82.4199 -61.211 -82.4199 -4521.25 12.6579 -61.211 12.6579 -4056.1 GPRESSURE: 2803 -4426.65 -84.1223 -61.0546 -77.8593 -4502.76 12.3425 -61.7601 14.7193 -4033.1 ENERGY: 2803 2590.2952 3616.8848 5554.8336 9.1748 -90718.5243 2269.6046 0.0000 0.0000 0.0000 -76677.7312 0.0000 -76677.7312 -76677.7312 0.0000 -4340.9367 -4320.8370 329585.6008 -4340.9367 -4320.8370 LINE MINIMIZER BRACKET: DX 2.21653e-06 0.000852963 DU -0.00439223 1.47135 DUDX 0.778809 9.72728 3465.33 PRESSURE: 2804 -4445.51 -82.4244 -61.2102 -82.4244 -4521.31 12.6517 -61.2102 12.6517 -4056.13 GPRESSURE: 2804 -4426.65 -84.1189 -61.0562 -77.8559 -4502.77 12.3378 -61.7615 14.7128 -4033.1 ENERGY: 2804 2590.3112 3616.8914 5554.8334 9.1749 -90718.5569 2269.6104 0.0000 0.0000 0.0000 -76677.7356 0.0000 -76677.7356 -76677.7356 0.0000 -4340.9865 -4320.8373 329585.6008 -4340.9865 -4320.8373 LINE MINIMIZER REDUCING GRADIENT FROM 4683.77 TO 4.68377 PRESSURE: 2805 -4442.53 -83.3452 -61.1163 -83.3452 -4515.13 12.8845 -61.1163 12.8845 -4051.45 GPRESSURE: 2805 -4429.3 -84.3061 -60.3827 -78.1082 -4500.03 12.3623 -60.9821 14.6839 -4035.58 ENERGY: 2805 2587.6783 3616.6499 5554.7353 9.1991 -90718.8699 2271.1038 0.0000 0.0000 0.0000 -76679.5034 0.0000 -76679.5034 -76679.5034 0.0000 -4336.3695 -4321.6344 329585.6008 -4336.3695 -4321.6344 PRESSURE: 2806 -4440.46 -84.2662 -61.0748 -84.2662 -4509.89 13.0522 -61.0748 13.0522 -4047.89 GPRESSURE: 2806 -4431.96 -84.4538 -59.7038 -78.3257 -4497.3 12.3513 -60.192 14.6186 -4038.28 ENERGY: 2806 2585.9032 3616.7424 5554.6569 9.2499 -90719.1944 2272.6756 0.0000 0.0000 0.0000 -76679.9665 0.0000 -76679.9665 -76679.9665 0.0000 -4332.7454 -4322.5130 329585.6008 -4332.7454 -4322.5130 PRESSURE: 2807 -4439.59 -86.329 -61.1517 -86.329 -4502.56 13.3365 -61.1517 13.3365 -4043.95 GPRESSURE: 2807 -4437.83 -84.8522 -58.353 -78.8609 -4492.26 12.3497 -58.6175 14.4936 -4044.16 ENERGY: 2807 2584.9322 3617.9291 5554.5585 9.4316 -90720.0791 2276.0673 0.0000 0.0000 0.0000 -76677.1604 0.0000 -76677.1604 -76677.1604 0.0000 -4328.6996 -4324.7510 329585.6008 -4328.6996 -4324.7510 LINE MINIMIZER BRACKET: DX 0.000512996 0.00102599 DU -0.463033 2.80606 DUDX -2188.53 313.572 5349.06 PRESSURE: 2808 -4440.68 -84.1414 -61.0796 -84.1414 -4510.47 13.0177 -61.0796 13.0177 -4048.3 GPRESSURE: 2808 -4431.62 -84.4309 -59.7952 -78.293 -4497.62 12.3382 -60.2948 14.6136 -4037.93 ENERGY: 2808 2586.0838 3616.7117 5554.6659 9.2419 -90719.1463 2272.4684 0.0000 0.0000 0.0000 -76679.9746 0.0000 -76679.9746 -76679.9746 0.0000 -4333.1504 -4322.3899 329585.6008 -4333.1504 -4322.3899 LINE MINIMIZER BRACKET: DX 0.000446862 6.61341e-05 DU -0.47116 0.00812716 DUDX -2188.53 -9.49602 313.572 PRESSURE: 2809 -4440.64 -84.1485 -61.0764 -84.1485 -4510.41 13.021 -61.0764 13.021 -4048.25 GPRESSURE: 2809 -4431.64 -84.4283 -59.7837 -78.2917 -4497.58 12.3393 -60.2818 14.6137 -4037.96 ENERGY: 2809 2586.0651 3616.7145 5554.6650 9.2427 -90719.1437 2272.4891 0.0000 0.0000 0.0000 -76679.9674 0.0000 -76679.9674 -76679.9674 0.0000 -4333.1005 -4322.3935 329585.6008 -4333.1005 -4322.3935 LINE MINIMIZER BRACKET: DX 0.000446862 6.61341e-06 DU -0.47116 0.00720507 DUDX -2188.53 -9.49602 22.7923 PRESSURE: 2810 -4440.68 -84.1433 -61.0793 -84.1433 -4510.47 13.0191 -61.0793 13.0191 -4048.3 GPRESSURE: 2810 -4431.62 -84.4318 -59.794 -78.2942 -4497.62 12.3395 -60.2934 14.6147 -4037.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2586.0819 3616.7120 5554.6658 9.2419 -90719.1475 2272.4705 0.0000 0.0000 0.0000 -76679.9753 0.0000 -76679.9753 -76679.9753 0.0000 -4333.1471 -4322.3921 329585.6008 -4333.1471 -4322.3921 LINE MINIMIZER BRACKET: DX 6.61341e-07 5.95207e-06 DU -0.000757284 0.00796235 DUDX -9.49602 -6.27339 22.7923 PRESSURE: 2811 -4440.67 -84.1451 -61.08 -84.1451 -4510.46 13.02 -61.08 13.02 -4048.29 GPRESSURE: 2811 -4431.63 -84.4328 -59.7939 -78.2951 -4497.61 12.3402 -60.2931 14.6154 -4037.94 ENERGY: 2811 2586.0802 3616.7122 5554.6657 9.2420 -90719.1473 2272.4724 0.0000 0.0000 0.0000 -76679.9747 0.0000 -76679.9747 -76679.9747 0.0000 -4333.1427 -4322.3924 329585.6008 -4333.1427 -4322.3924 LINE MINIMIZER BRACKET: DX 6.61341e-07 5.95207e-07 DU -0.000757284 0.000609402 DUDX -9.49602 -6.27339 -3.36448 PRESSURE: 2812 -4440.68 -84.1433 -61.0793 -84.1433 -4510.47 13.0191 -61.0793 13.0191 -4048.3 GPRESSURE: 2812 -4431.62 -84.4318 -59.794 -78.2942 -4497.62 12.3395 -60.2934 14.6147 -4037.94 ENERGY: 2812 2586.0819 3616.7120 5554.6658 9.2419 -90719.1475 2272.4705 0.0000 0.0000 0.0000 -76679.9753 0.0000 -76679.9753 -76679.9753 0.0000 -4333.1471 -4322.3921 329585.6008 -4333.1471 -4322.3921 LINE MINIMIZER REDUCING GRADIENT FROM 3752.17 TO 3.75217 PRESSURE: 2813 -4428.38 -83.9998 -62.5388 -83.9998 -4498.65 13.0601 -62.5388 13.0601 -4032.57 GPRESSURE: 2813 -4430.9 -84.7238 -61.1314 -79.0572 -4497.42 12.8128 -61.2583 15.105 -4033.66 ENERGY: 2813 2582.0804 3616.2268 5554.5666 9.2533 -90717.2669 2273.4443 0.0000 0.0000 0.0000 -76681.6955 0.0000 -76681.6955 -76681.6955 0.0000 -4319.8670 -4320.6607 329585.6008 -4319.8670 -4320.6607 PRESSURE: 2814 -4417.03 -83.868 -64.1281 -83.868 -4487.56 13.0673 -64.1281 13.0673 -4017.66 GPRESSURE: 2814 -4430.4 -84.9974 -62.5495 -79.8076 -4497.24 13.2711 -62.3013 15.5816 -4029.49 ENERGY: 2814 2578.7505 3615.9164 5554.4746 9.2797 -90715.4294 2274.4703 0.0000 0.0000 0.0000 -76682.5378 0.0000 -76682.5378 -76682.5378 0.0000 -4307.4143 -4319.0424 329585.6008 -4307.4143 -4319.0424 PRESSURE: 2815 -4396.38 -83.6821 -67.3504 -83.6821 -4467.86 13.0965 -67.3504 13.0965 -3989.94 GPRESSURE: 2815 -4429.32 -85.5474 -65.3001 -81.301 -4497.15 14.2395 -64.2901 16.6049 -4021.16 ENERGY: 2815 2574.1060 3615.8196 5554.3127 9.3765 -90711.6687 2276.6886 0.0000 0.0000 0.0000 -76681.3653 0.0000 -76681.3653 -76681.3653 0.0000 -4284.7281 -4315.8733 329585.6008 -4284.7281 -4315.8733 LINE MINIMIZER BRACKET: DX 0.00056839 0.00113678 DU -0.842232 1.17243 DUDX -2178.54 -602.793 2560.47 PRESSURE: 2816 -4413.02 -83.8532 -64.6886 -83.8532 -4483.73 13.0568 -64.6886 13.0568 -4012.33 GPRESSURE: 2816 -4430.21 -85.1228 -63.0347 -80.1094 -4497.24 13.4288 -62.6484 15.749 -4027.94 ENERGY: 2816 2577.6918 3615.8460 5554.4426 9.2932 -90714.7583 2274.8625 0.0000 0.0000 0.0000 -76682.6222 0.0000 -76682.6222 -76682.6222 0.0000 -4303.0243 -4318.4671 329585.6008 -4303.0243 -4318.4671 LINE MINIMIZER BRACKET: DX 0.000209663 0.000927118 DU -0.0844719 1.2569 DUDX -602.793 -20.9259 2560.47 PRESSURE: 2817 -4411.26 -83.8343 -64.9645 -83.8343 -4482.09 13.0564 -64.9645 13.0564 -4010.02 GPRESSURE: 2817 -4430.11 -85.1695 -63.278 -80.2298 -4497.27 13.5044 -62.827 15.8296 -4027.28 ENERGY: 2817 2577.2528 3615.8225 5554.4287 9.2997 -90714.4653 2275.0383 0.0000 0.0000 0.0000 -76682.6233 0.0000 -76682.6233 -76682.6233 0.0000 -4301.1212 -4318.2203 329585.6008 -4301.1212 -4318.2203 LINE MINIMIZER BRACKET: DX 9.27118e-05 0.000834406 DU -0.00108548 1.25799 DUDX -20.9259 236.711 2560.47 PRESSURE: 2818 -4412.09 -83.8479 -64.8297 -83.8479 -4482.86 13.0491 -64.8297 13.0491 -4011.13 GPRESSURE: 2818 -4430.16 -85.1513 -63.1586 -80.1778 -4497.25 13.4604 -62.7387 15.7833 -4027.61 ENERGY: 2818 2577.4597 3615.8331 5554.4353 9.2966 -90714.6061 2274.9543 0.0000 0.0000 0.0000 -76682.6271 0.0000 -76682.6271 -76682.6271 0.0000 -4302.0268 -4318.3390 329585.6008 -4302.0268 -4318.3390 LINE MINIMIZER BRACKET: DX 4.85406e-05 4.41711e-05 DU -0.0048607 0.00377523 DUDX -20.9259 113.921 236.711 PRESSURE: 2819 -4412.33 -83.8543 -64.7932 -83.8543 -4483.09 13.056 -64.7932 13.056 -4011.43 GPRESSURE: 2819 -4430.16 -85.1493 -63.1269 -80.1649 -4497.24 13.4576 -62.7159 15.7796 -4027.69 ENERGY: 2819 2577.5210 3615.8364 5554.4372 9.2956 -90714.6396 2274.9298 0.0000 0.0000 0.0000 -76682.6195 0.0000 -76682.6195 -76682.6195 0.0000 -4302.2835 -4318.3650 329585.6008 -4302.2835 -4318.3650 LINE MINIMIZER BRACKET: DX 1.29166e-05 4.41711e-05 DU -0.00761114 0.00377523 DUDX 78.0725 113.921 236.711 PRESSURE: 2820 -4412.09 -83.8479 -64.8297 -83.8479 -4482.86 13.0491 -64.8297 13.0491 -4011.13 GPRESSURE: 2820 -4430.16 -85.1513 -63.1586 -80.1778 -4497.25 13.4604 -62.7387 15.7833 -4027.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2577.4597 3615.8331 5554.4353 9.2966 -90714.6061 2274.9543 0.0000 0.0000 0.0000 -76682.6271 0.0000 -76682.6271 -76682.6271 0.0000 -4302.0268 -4318.3390 329585.6008 -4302.0268 -4318.3390 LINE MINIMIZER REDUCING GRADIENT FROM 8092.33 TO 8.09233 PRESSURE: 2821 -4416.19 -80.5846 -61.3836 -80.5846 -4481.37 13.1315 -61.3836 13.1315 -4019.23 GPRESSURE: 2821 -4429.62 -81.78 -60.1849 -76.9772 -4492.99 13.48 -59.6009 15.3283 -4031.2 ENERGY: 2821 2577.8520 3616.7061 5554.3177 9.3253 -90720.7909 2276.5765 0.0000 0.0000 0.0000 -76686.0132 0.0000 -76686.0132 -76686.0132 0.0000 -4305.5952 -4317.9393 329585.6008 -4305.5952 -4317.9393 PRESSURE: 2822 -4421.91 -77.5278 -57.8825 -77.5278 -4481.78 13.1082 -57.8825 13.1082 -4029.26 GPRESSURE: 2822 -4429.16 -78.5618 -57.0815 -73.9355 -4489.09 13.4291 -56.3171 14.7991 -4035.16 ENERGY: 2822 2579.7820 3617.9345 5554.2124 9.3788 -90727.0789 2278.3238 0.0000 0.0000 0.0000 -76687.4474 0.0000 -76687.4474 -76687.4474 0.0000 -4310.9820 -4317.8018 329585.6008 -4310.9820 -4317.8018 PRESSURE: 2823 -4438.59 -71.5519 -51.0349 -71.5519 -4488.28 12.9731 -51.0349 12.9731 -4054.66 GPRESSURE: 2823 -4428.84 -72.1005 -50.8429 -67.8378 -4482.2 13.3116 -49.7085 13.7383 -4043.73 ENERGY: 2823 2588.2832 3621.4568 5554.0432 9.5620 -90739.9600 2282.2278 0.0000 0.0000 0.0000 -76684.3870 0.0000 -76684.3870 -76684.3870 0.0000 -4327.1730 -4318.2560 329585.6008 -4327.1730 -4318.2560 LINE MINIMIZER BRACKET: DX 0.000550827 0.00110165 DU -1.43421 3.06039 DUDX -4480.29 -846.062 6527.96 PRESSURE: 2824 -4423.55 -76.8147 -57.0909 -76.8147 -4482.14 13.0912 -57.0909 13.0912 -4031.89 GPRESSURE: 2824 -4429.14 -77.8031 -56.3763 -73.2189 -4488.21 13.407 -55.5696 14.6694 -4036.15 ENERGY: 2824 2580.4546 3618.2724 5554.1897 9.3949 -90728.5846 2278.7506 0.0000 0.0000 0.0000 -76687.5225 0.0000 -76687.5225 -76687.5225 0.0000 -4312.5273 -4317.8324 329585.6008 -4312.5273 -4317.8324 LINE MINIMIZER BRACKET: DX 0.000128594 0.00097306 DU -0.0750813 3.13548 DUDX -846.062 6.57839 6527.96 LINE MINIMIZER REDUCING GRADIENT FROM 8492.18 TO 8.49218 PRESSURE: 2825 -4437.85 -78.9692 -59.0092 -78.9692 -4504.9 12.8059 -59.0092 12.8059 -4039.55 GPRESSURE: 2825 -4428.83 -79.3865 -58.5554 -74.4999 -4495.58 12.9744 -57.3895 15.1811 -4031.72 ENERGY: 2825 2585.5279 3619.2718 5554.0087 9.3685 -90740.0010 2280.8834 0.0000 0.0000 0.0000 -76690.9407 0.0000 -76690.9407 -76690.9407 0.0000 -4327.4344 -4318.7076 329585.6008 -4327.4344 -4318.7076 PRESSURE: 2826 -4453.99 -81.1612 -60.9582 -81.1612 -4529.56 12.488 -60.9582 12.488 -4049.02 GPRESSURE: 2826 -4428.71 -80.9764 -60.7046 -75.793 -4503.15 12.5235 -59.1717 15.6674 -4027.44 ENERGY: 2826 2592.4557 3620.7276 5553.8455 9.3624 -90751.4364 2283.1611 0.0000 0.0000 0.0000 -76691.8841 0.0000 -76691.8841 -76691.8841 0.0000 -4344.1868 -4319.7661 329585.6008 -4344.1868 -4319.7661 PRESSURE: 2827 -4491.98 -85.9402 -64.8591 -85.9402 -4584.92 11.6756 -64.8591 11.6756 -4073.63 GPRESSURE: 2827 -4429.26 -84.4497 -64.8471 -78.6804 -4519.27 11.4913 -62.5733 16.4945 -4019.59 ENERGY: 2827 2611.9080 3625.0055 5553.5747 9.4103 -90774.6357 2288.1905 0.0000 0.0000 0.0000 -76686.5467 0.0000 -76686.5467 -76686.5467 0.0000 -4383.5105 -4322.7087 329585.6008 -4383.5105 -4322.7087 LINE MINIMIZER BRACKET: DX 0.000543177 0.00108635 DU -0.943388 5.3374 DUDX -4036.98 442.048 9508.38 PRESSURE: 2828 -4452.25 -80.9103 -60.7513 -80.9103 -4526.98 12.511 -60.7513 12.511 -4047.94 GPRESSURE: 2828 -4428.69 -80.7864 -60.4783 -75.6347 -4502.38 12.558 -58.9838 15.609 -4027.83 ENERGY: 2828 2591.6683 3620.5591 5553.8612 9.3621 -90750.2610 2282.9231 0.0000 0.0000 0.0000 -76691.8871 0.0000 -76691.8871 -76691.8871 0.0000 -4342.3865 -4319.6339 329585.6008 -4342.3865 -4319.6339 LINE MINIMIZER BRACKET: DX 0.000488076 5.51004e-05 DU -0.946417 0.00302935 DUDX -4036.98 -13.6352 442.048 PRESSURE: 2829 -4452.41 -80.9349 -60.7665 -80.9349 -4527.22 12.5098 -60.7665 12.5098 -4048.03 GPRESSURE: 2829 -4428.69 -80.8052 -60.4957 -75.6496 -4502.44 12.5555 -58.9971 15.6156 -4027.78 ENERGY: 2829 2591.7461 3620.5758 5553.8596 9.3622 -90750.3681 2282.9469 0.0000 0.0000 0.0000 -76691.8775 0.0000 -76691.8775 -76691.8775 0.0000 -4342.5534 -4319.6349 329585.6008 -4342.5534 -4319.6349 LINE MINIMIZER BRACKET: DX 0.000488076 5.51004e-06 DU -0.946417 0.00960582 DUDX -4036.98 -13.6352 31.9748 PRESSURE: 2830 -4452.26 -80.9143 -60.7496 -80.9143 -4527 12.507 -60.7496 12.507 -4047.94 GPRESSURE: 2830 -4428.69 -80.7897 -60.4767 -75.6377 -4502.38 12.5539 -58.9819 15.6056 -4027.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2591.6760 3620.5608 5553.8610 9.3621 -90750.2692 2282.9255 0.0000 0.0000 0.0000 -76691.8837 0.0000 -76691.8837 -76691.8837 0.0000 -4342.4003 -4319.6310 329585.6008 -4342.4003 -4319.6310 LINE MINIMIZER BRACKET: DX 0.000488076 5.51004e-07 DU -0.946417 0.00342372 DUDX -4036.98 -13.6352 -9.07188 PRESSURE: 2831 -4452.25 -80.9103 -60.7513 -80.9103 -4526.98 12.511 -60.7513 12.511 -4047.94 GPRESSURE: 2831 -4428.69 -80.7864 -60.4783 -75.6347 -4502.38 12.558 -58.9838 15.609 -4027.83 ENERGY: 2831 2591.6683 3620.5591 5553.8612 9.3621 -90750.2610 2282.9231 0.0000 0.0000 0.0000 -76691.8871 0.0000 -76691.8871 -76691.8871 0.0000 -4342.3865 -4319.6339 329585.6008 -4342.3865 -4319.6339 LINE MINIMIZER REDUCING GRADIENT FROM 7211.89 TO 7.21189 PRESSURE: 2832 -4445.65 -78.7042 -58.2337 -78.7042 -4510.95 14.592 -58.2337 14.592 -4044.1 GPRESSURE: 2832 -4428.64 -79.18 -57.7096 -74.1083 -4492.69 14.0982 -56.0112 18.1755 -4027.38 ENERGY: 2832 2589.6028 3619.4126 5553.6790 9.3245 -90751.7453 2284.8877 0.0000 0.0000 0.0000 -76694.8386 0.0000 -76694.8386 -76694.8386 0.0000 -4333.5699 -4316.2384 329585.6008 -4333.5699 -4316.2384 PRESSURE: 2833 -4440.67 -76.4752 -55.6765 -76.4752 -4496.93 16.6911 -55.6765 16.6911 -4042.09 GPRESSURE: 2833 -4428.79 -77.5313 -54.8553 -72.5443 -4483.56 15.6649 -52.954 20.7492 -4027.31 ENERGY: 2833 2589.4372 3618.7059 5553.5201 9.3128 -90753.4009 2286.9858 0.0000 0.0000 0.0000 -76695.4392 0.0000 -76695.4392 -76695.4392 0.0000 -4326.5617 -4313.2200 329585.6008 -4326.5617 -4313.2200 PRESSURE: 2834 -4435.56 -72.4672 -50.4995 -72.4672 -4474.03 20.9212 -50.4995 20.9212 -4042.6 GPRESSURE: 2834 -4429.73 -74.6279 -48.9801 -69.8069 -4466.08 18.8361 -46.6632 25.9352 -4027.41 ENERGY: 2834 2594.8089 3618.6122 5553.2738 9.3673 -90756.7655 2291.6127 0.0000 0.0000 0.0000 -76689.0906 0.0000 -76689.0906 -76689.0906 0.0000 -4317.3998 -4307.7388 329585.6008 -4317.3998 -4307.7388 LINE MINIMIZER BRACKET: DX 0.000584369 0.00116874 DU -0.600553 6.34855 DUDX -2998.44 1223.38 9723.35 PRESSURE: 2835 -4441.85 -77.0692 -56.3521 -77.0692 -4500.52 16.1187 -56.3521 16.1187 -4042.43 GPRESSURE: 2835 -4428.71 -77.9689 -55.6155 -72.9597 -4485.96 15.2371 -53.7676 20.048 -4027.27 ENERGY: 2835 2589.2943 3618.8544 5553.5610 9.3134 -90752.9159 2286.4020 0.0000 0.0000 0.0000 -76695.4908 0.0000 -76695.4908 -76695.4908 0.0000 -4328.2662 -4313.9796 329585.6008 -4328.2662 -4313.9796 LINE MINIMIZER BRACKET: DX 0.000425577 0.000158792 DU -0.652201 0.0516486 DUDX -2998.44 75.0221 1223.38 PRESSURE: 2836 -4442.21 -77.2254 -56.5187 -77.2254 -4501.55 15.9616 -56.5187 15.9616 -4042.57 GPRESSURE: 2836 -4428.72 -78.0827 -55.803 -73.0678 -4486.65 15.1187 -53.9711 19.8563 -4027.28 ENERGY: 2836 2589.2798 3618.8998 5553.5722 9.3139 -90752.8131 2286.2473 0.0000 0.0000 0.0000 -76695.5002 0.0000 -76695.5002 -76695.5002 0.0000 -4328.7750 -4314.2189 329585.6008 -4328.7750 -4314.2189 LINE MINIMIZER BRACKET: DX 0.000383019 4.25577e-05 DU -0.661545 0.00934412 DUDX -2998.44 -232.526 75.0221 PRESSURE: 2837 -4442.12 -77.1868 -56.4773 -77.1868 -4501.28 16.005 -56.4773 16.005 -4042.53 GPRESSURE: 2837 -4428.73 -78.0548 -55.7564 -73.041 -4486.47 15.1518 -53.9201 19.9089 -4027.28 ENERGY: 2837 2589.2826 3618.8879 5553.5693 9.3137 -90752.8411 2286.2870 0.0000 0.0000 0.0000 -76695.5005 0.0000 -76695.5005 -76695.5005 0.0000 -4328.6452 -4314.1594 329585.6008 -4328.6452 -4314.1594 LINE MINIMIZER BRACKET: DX 1.09445e-05 3.16132e-05 DU -0.000382424 0.00972655 DUDX -232.526 -153.366 75.0221 PRESSURE: 2838 -4442.07 -77.1693 -56.4536 -77.1693 -4501.15 16.0246 -56.4536 16.0246 -4042.51 GPRESSURE: 2838 -4428.72 -78.0423 -55.7304 -73.0299 -4486.38 15.1665 -53.8918 19.9328 -4027.27 ENERGY: 2838 2589.2841 3618.8822 5553.5679 9.3137 -90752.8505 2286.3061 0.0000 0.0000 0.0000 -76695.4964 0.0000 -76695.4964 -76695.4964 0.0000 -4328.5782 -4314.1259 329585.6008 -4328.5782 -4314.1259 LINE MINIMIZER BRACKET: DX 1.09445e-05 5.25811e-06 DU -0.000382424 0.00416538 DUDX -232.526 -153.366 -115.363 PRESSURE: 2839 -4442.12 -77.1868 -56.4773 -77.1868 -4501.28 16.005 -56.4773 16.005 -4042.53 GPRESSURE: 2839 -4428.73 -78.0548 -55.7564 -73.041 -4486.47 15.1518 -53.9201 19.9089 -4027.28 ENERGY: 2839 2589.2826 3618.8879 5553.5693 9.3137 -90752.8411 2286.2870 0.0000 0.0000 0.0000 -76695.5005 0.0000 -76695.5005 -76695.5005 0.0000 -4328.6452 -4314.1594 329585.6008 -4328.6452 -4314.1594 LINE MINIMIZER REDUCING GRADIENT FROM 6121.51 TO 6.12151 PRESSURE: 2840 -4416.39 -74.1179 -58.6228 -74.1179 -4482.65 15.9448 -58.6228 15.9448 -4022.89 GPRESSURE: 2840 -4420.38 -76.1861 -58.163 -71.8666 -4487.91 15.5549 -56.3098 20.2936 -4022.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2583.1421 3616.7498 5553.4178 9.3090 -90748.6843 2287.6095 0.0000 0.0000 0.0000 -76698.4561 0.0000 -76698.4561 -76698.4561 0.0000 -4307.3093 -4310.4126 329585.6008 -4307.3093 -4310.4126 PRESSURE: 2841 -4392.05 -71.1476 -60.6893 -71.1476 -4465.26 15.9965 -60.6893 15.9965 -4004.51 GPRESSURE: 2841 -4412.23 -74.4074 -60.4733 -70.7814 -4489.38 16.0662 -58.6009 20.7946 -4018.66 ENERGY: 2841 2578.4806 3614.9838 5553.2892 9.3275 -90744.4915 2289.0472 0.0000 0.0000 0.0000 -76699.3631 0.0000 -76699.3631 -76699.3631 0.0000 -4287.2714 -4306.7572 329585.6008 -4287.2714 -4306.7572 PRESSURE: 2842 -4347.49 -65.3608 -64.7338 -65.3608 -4435.16 16.0777 -64.7338 16.0777 -3971.8 GPRESSURE: 2842 -4396.47 -70.9715 -64.994 -68.7517 -4493.29 17.0804 -63.0528 21.7657 -4010.56 ENERGY: 2842 2573.5922 3612.5720 5553.1019 9.4348 -90736.3513 2292.2897 0.0000 0.0000 0.0000 -76695.3608 0.0000 -76695.3608 -76695.3608 0.0000 -4251.4837 -4300.1083 329585.6008 -4251.4837 -4300.1083 LINE MINIMIZER BRACKET: DX 0.000630618 0.00126124 DU -0.907051 4.00232 DUDX -3008.88 109.992 6382.35 PRESSURE: 2843 -4394.41 -71.4425 -60.477 -71.4425 -4466.96 15.9829 -60.477 15.9829 -4006.3 GPRESSURE: 2843 -4413.03 -74.5849 -60.2353 -70.8892 -4489.26 16.0059 -58.3676 20.7359 -4019.1 ENERGY: 2843 2578.8803 3615.1437 5553.3010 9.3246 -90744.9212 2288.8981 0.0000 0.0000 0.0000 -76699.3735 0.0000 -76699.3735 -76699.3735 0.0000 -4289.2273 -4307.1300 329585.6008 -4289.2273 -4307.1300 LINE MINIMIZER BRACKET: DX 0.000567556 6.30618e-05 DU -0.91747 0.010419 DUDX -3008.88 -202.087 109.992 PRESSURE: 2844 -4393.75 -71.3712 -60.5416 -71.3712 -4466.49 15.9861 -60.5416 15.9861 -4005.8 GPRESSURE: 2844 -4412.8 -74.5454 -60.3065 -70.8699 -4489.29 16.022 -58.4373 20.7511 -4018.97 ENERGY: 2844 2578.7689 3615.0993 5553.2977 9.3253 -90744.7984 2288.9390 0.0000 0.0000 0.0000 -76699.3681 0.0000 -76699.3681 -76699.3681 0.0000 -4288.6825 -4307.0219 329585.6008 -4288.6825 -4307.0219 LINE MINIMIZER BRACKET: DX 0.000567556 1.73479e-05 DU -0.91747 0.00548434 DUDX -3008.88 -202.087 -116.234 PRESSURE: 2845 -4394.41 -71.4425 -60.477 -71.4425 -4466.96 15.9829 -60.477 15.9829 -4006.3 GPRESSURE: 2845 -4413.03 -74.5849 -60.2353 -70.8892 -4489.26 16.0059 -58.3676 20.7359 -4019.1 ENERGY: 2845 2578.8803 3615.1437 5553.3010 9.3246 -90744.9212 2288.8981 0.0000 0.0000 0.0000 -76699.3735 0.0000 -76699.3735 -76699.3735 0.0000 -4289.2273 -4307.1300 329585.6008 -4289.2273 -4307.1300 LINE MINIMIZER REDUCING GRADIENT FROM 6633.77 TO 6.63377 PRESSURE: 2846 -4395.95 -70.6509 -58.0472 -70.6509 -4465.4 15.8873 -58.0472 15.8873 -3999.71 GPRESSURE: 2846 -4410.47 -73.0882 -57.1043 -70.9386 -4485.08 16.5915 -56.0046 20.6043 -4012.67 ENERGY: 2846 2580.2385 3614.3527 5553.0910 9.3758 -90749.8502 2290.3996 0.0000 0.0000 0.0000 -76702.3928 0.0000 -76702.3928 -76702.3928 0.0000 -4287.0201 -4302.7416 329585.6008 -4287.0201 -4302.7416 PRESSURE: 2847 -4398.98 -69.8343 -55.5852 -69.8343 -4465.39 15.9106 -55.5852 15.9106 -3994.51 GPRESSURE: 2847 -4408.11 -71.561 -53.9292 -70.9574 -4481.16 17.2857 -53.5939 20.5791 -4006.35 ENERGY: 2847 2583.0952 3613.9198 5552.9028 9.4480 -90754.8376 2292.0258 0.0000 0.0000 0.0000 -76703.4460 0.0000 -76703.4460 -76703.4460 0.0000 -4286.2971 -4298.5392 329585.6008 -4286.2971 -4298.5392 PRESSURE: 2848 -4409.13 -68.3596 -50.5776 -68.3596 -4469.75 16.0069 -50.5776 16.0069 -3988.65 GPRESSURE: 2848 -4403.57 -68.6523 -47.4881 -71.1403 -4473.7 18.7174 -48.6616 20.5544 -3994.37 ENERGY: 2848 2593.3263 3614.1381 5552.5933 9.6549 -90764.8995 2295.6763 0.0000 0.0000 0.0000 -76699.5106 0.0000 -76699.5106 -76699.5106 0.0000 -4289.1771 -4290.5470 329585.6008 -4289.1771 -4290.5470 LINE MINIMIZER BRACKET: DX 0.000599972 0.00119994 DU -1.05325 3.93542 DUDX -3358.55 -65.1278 6598.52 PRESSURE: 2849 -4399.73 -69.6727 -55.0729 -69.6727 -4465.6 15.9099 -55.0729 15.9099 -3993.71 GPRESSURE: 2849 -4407.61 -71.2581 -53.2738 -70.9654 -4480.43 17.4209 -53.0921 20.5686 -4005.17 ENERGY: 2849 2583.8467 3613.8764 5552.8679 9.4650 -90755.8570 2292.3664 0.0000 0.0000 0.0000 -76703.4346 0.0000 -76703.4346 -76703.4346 0.0000 -4286.3477 -4297.7359 329585.6008 -4286.3477 -4297.7359 LINE MINIMIZER BRACKET: DX 0.000599972 0.000119994 DU -1.05325 0.0114149 DUDX -3358.55 -65.1278 596.066 PRESSURE: 2850 -4399.16 -69.8005 -55.4778 -69.8005 -4465.45 15.9176 -55.4778 15.9176 -3994.35 GPRESSURE: 2850 -4408.03 -71.4986 -53.7916 -70.9574 -4481.03 17.3214 -53.488 20.5846 -4006.12 TIMING: 2850 CPU: 1107, 0.384822/step Wall: 1107, 0.384822/step, 0.122929 hours remaining, 2553.117188 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 2583.2430 3613.9098 5552.8957 9.4514 -90755.0585 2292.0946 0.0000 0.0000 0.0000 -76703.4641 0.0000 -76703.4641 -76703.4641 0.0000 -4286.3190 -4298.3920 329585.6008 -4286.3190 -4298.3920 LINE MINIMIZER BRACKET: DX 2.43827e-05 9.56116e-05 DU -0.0180421 0.029457 DUDX -65.1278 69.0903 596.066 PRESSURE: 2851 -4399.15 -69.8048 -55.4866 -69.8048 -4465.45 15.919 -55.4866 15.919 -3994.37 GPRESSURE: 2851 -4408.05 -71.5054 -53.8037 -70.9584 -4481.04 17.32 -53.4966 20.5862 -4006.15 ENERGY: 2851 2583.2281 3613.9108 5552.8964 9.4510 -90755.0416 2292.0877 0.0000 0.0000 0.0000 -76703.4677 0.0000 -76703.4677 -76703.4677 0.0000 -4286.3229 -4298.4128 329585.6008 -4286.3229 -4298.4128 LINE MINIMIZER BRACKET: DX 2.19445e-05 2.43827e-06 DU -0.0216366 0.00359449 DUDX -65.1278 55.6485 69.0903 PRESSURE: 2852 -4399.13 -69.8085 -55.4912 -69.8085 -4465.44 15.914 -55.4912 15.914 -3994.4 GPRESSURE: 2852 -4408.05 -71.5117 -53.8109 -70.9591 -4481.06 17.3128 -53.5011 20.5816 -4006.17 ENERGY: 2852 2583.2147 3613.9116 5552.8970 9.4507 -90755.0239 2292.0815 0.0000 0.0000 0.0000 -76703.4683 0.0000 -76703.4683 -76703.4683 0.0000 -4286.3235 -4298.4287 329585.6008 -4286.3235 -4298.4287 LINE MINIMIZER BRACKET: DX 1.975e-05 2.19445e-06 DU -0.0223172 0.000680608 DUDX -65.1278 43.5591 55.6485 PRESSURE: 2853 -4399.11 -69.8145 -55.5028 -69.8145 -4465.44 15.9115 -55.5028 15.9115 -3994.41 GPRESSURE: 2853 -4408.06 -71.5198 -53.825 -70.9621 -4481.07 17.3081 -53.5128 20.5793 -4006.19 ENERGY: 2853 2583.2027 3613.9124 5552.8976 9.4505 -90755.0058 2292.0759 0.0000 0.0000 0.0000 -76703.4667 0.0000 -76703.4667 -76703.4667 0.0000 -4286.3213 -4298.4402 329585.6008 -4286.3213 -4298.4402 LINE MINIMIZER BRACKET: DX 1.975e-06 2.19445e-06 DU -0.00160288 0.000680608 DUDX 32.6782 43.5591 55.6485 PRESSURE: 2854 -4399.13 -69.8085 -55.4912 -69.8085 -4465.44 15.914 -55.4912 15.914 -3994.4 GPRESSURE: 2854 -4408.05 -71.5117 -53.8109 -70.9591 -4481.06 17.3128 -53.5011 20.5816 -4006.17 ENERGY: 2854 2583.2147 3613.9116 5552.8970 9.4507 -90755.0239 2292.0815 0.0000 0.0000 0.0000 -76703.4683 0.0000 -76703.4683 -76703.4683 0.0000 -4286.3235 -4298.4287 329585.6008 -4286.3235 -4298.4287 LINE MINIMIZER REDUCING GRADIENT FROM 7688.18 TO 7.68818 PRESSURE: 2855 -4418.22 -70.9316 -60.3396 -70.9316 -4484.73 16.8892 -60.3396 16.8892 -4010.41 GPRESSURE: 2855 -4409.2 -71.3019 -57.0883 -71.5186 -4481.45 17.3458 -57.5747 19.7666 -4007.26 ENERGY: 2855 2588.2777 3614.7562 5552.7035 9.4910 -90766.1412 2294.3699 0.0000 0.0000 0.0000 -76706.5430 0.0000 -76706.5430 -76706.5430 0.0000 -4304.4531 -4299.3079 329585.6008 -4304.4531 -4299.3079 PRESSURE: 2856 -4439.2 -72.1074 -65.0227 -72.1074 -4505.75 17.8266 -65.0227 17.8266 -4028.09 GPRESSURE: 2856 -4410.64 -71.1245 -60.1894 -72.1106 -4481.98 17.3445 -61.4603 18.9142 -4008.5 ENERGY: 2856 2594.9457 3615.9927 5552.5309 9.5500 -90777.3282 2296.8181 0.0000 0.0000 0.0000 -76707.4909 0.0000 -76707.4909 -76707.4909 0.0000 -4324.3455 -4300.3737 329585.6008 -4324.3455 -4300.3737 PRESSURE: 2857 -4486.45 -74.6055 -74.4503 -74.6055 -4553.21 19.9913 -74.4503 19.9913 -4068.52 GPRESSURE: 2857 -4413.95 -70.8619 -66.4076 -73.3727 -4483.58 17.6701 -69.2337 17.5396 -4011.52 ENERGY: 2857 2613.1302 3619.6539 5552.2519 9.7263 -90799.9186 2302.2303 0.0000 0.0000 0.0000 -76702.9261 0.0000 -76702.9261 -76702.9261 0.0000 -4369.3934 -4303.0188 329585.6008 -4369.3934 -4303.0188 LINE MINIMIZER BRACKET: DX 0.000542405 0.00108481 DU -0.947916 4.56485 DUDX -3774.02 171.443 8198.56 PRESSURE: 2858 -4437.07 -71.9741 -64.5635 -71.9741 -4503.55 17.7335 -64.5635 17.7335 -4026.26 GPRESSURE: 2858 -4410.54 -71.1267 -59.8893 -72.0355 -4481.89 17.3443 -61.0818 19.0011 -4008.38 ENERGY: 2858 2594.2065 3615.8513 5552.5472 9.5432 -90776.2167 2296.5658 0.0000 0.0000 0.0000 -76707.5027 0.0000 -76707.5027 -76707.5027 0.0000 -4322.2892 -4300.2713 329585.6008 -4322.2892 -4300.2713 LINE MINIMIZER BRACKET: DX 0.000488164 5.42405e-05 DU -0.959681 0.0117655 DUDX -3774.02 -224.699 171.443 PRESSURE: 2859 -4437.59 -72.0064 -64.6646 -72.0064 -4504.11 17.7459 -64.6646 17.7459 -4026.72 GPRESSURE: 2859 -4410.55 -71.1242 -59.9499 -72.0531 -4481.92 17.3328 -61.1623 18.9677 -4008.41 ENERGY: 2859 2594.3931 3615.8869 5552.5430 9.5449 -90776.4943 2296.6298 0.0000 0.0000 0.0000 -76707.4966 0.0000 -76707.4966 -76707.4966 0.0000 -4322.8046 -4300.2916 329585.6008 -4322.8046 -4300.2916 LINE MINIMIZER BRACKET: DX 0.000488164 1.37992e-05 DU -0.959681 0.00606946 DUDX -3774.02 -224.699 -123.884 PRESSURE: 2860 -4437.07 -71.9741 -64.5635 -71.9741 -4503.55 17.7335 -64.5635 17.7335 -4026.26 GPRESSURE: 2860 -4410.54 -71.1267 -59.8893 -72.0355 -4481.89 17.3443 -61.0818 19.0011 -4008.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2594.2065 3615.8513 5552.5472 9.5432 -90776.2167 2296.5658 0.0000 0.0000 0.0000 -76707.5027 0.0000 -76707.5027 -76707.5027 0.0000 -4322.2892 -4300.2713 329585.6008 -4322.2892 -4300.2713 LINE MINIMIZER REDUCING GRADIENT FROM 6580.54 TO 6.58054 PRESSURE: 2861 -4427.5 -72.1229 -63.1939 -72.1229 -4496.27 21.1277 -63.1939 21.1277 -4019.95 GPRESSURE: 2861 -4403.85 -71.9582 -58.3641 -73.1318 -4476.57 20.6164 -58.6595 21.7874 -4003.79 ENERGY: 2861 2592.1643 3615.2592 5552.4330 9.4706 -90778.1513 2298.3584 0.0000 0.0000 0.0000 -76710.4658 0.0000 -76710.4658 -76710.4658 0.0000 -4314.5744 -4294.7375 329585.6008 -4314.5744 -4294.7375 PRESSURE: 2862 -4419.32 -72.3376 -61.9071 -72.3376 -4490.62 24.5083 -61.9071 24.5083 -4015.11 GPRESSURE: 2862 -4397.18 -72.8208 -56.9015 -74.2602 -4471.48 23.8973 -56.2948 24.5871 -3999.38 ENERGY: 2862 2591.5019 3615.0076 5552.3397 9.4243 -90780.1395 2300.2899 0.0000 0.0000 0.0000 -76711.5761 0.0000 -76711.5761 -76711.5761 0.0000 -4308.3514 -4289.3469 329585.6008 -4308.3514 -4289.3469 PRESSURE: 2863 -4407.54 -73.0345 -59.2309 -73.0345 -4483.54 31.3225 -59.2309 31.3225 -4009.55 GPRESSURE: 2863 -4384.3 -74.7205 -53.7969 -76.6665 -4461.4 30.5838 -51.3658 30.3002 -3990.81 ENERGY: 2863 2594.3057 3615.5293 5552.2164 9.4110 -90784.1566 2304.5997 0.0000 0.0000 0.0000 -76708.0946 0.0000 -76708.0946 -76708.0946 0.0000 -4300.2111 -4278.8355 329585.6008 -4300.2111 -4278.8355 LINE MINIMIZER BRACKET: DX 0.000592313 0.00118463 DU -1.11034 3.48153 DUDX -3441.99 -298.004 6026.39 PRESSURE: 2864 -4417.86 -72.3754 -61.6509 -72.3754 -4489.64 25.179 -61.6509 25.179 -4014.3 GPRESSURE: 2864 -4395.86 -72.9855 -56.6057 -74.4751 -4470.45 24.5517 -55.8186 25.1436 -3998.5 ENERGY: 2864 2591.5347 3614.9982 5552.3236 9.4182 -90780.5273 2300.6935 0.0000 0.0000 0.0000 -76711.5591 0.0000 -76711.5591 -76711.5591 0.0000 -4307.2660 -4288.2676 329585.6008 -4307.2660 -4288.2676 LINE MINIMIZER BRACKET: DX 0.000592313 0.000118463 DU -1.11034 0.016975 DUDX -3441.99 -298.004 331.668 PRESSURE: 2865 -4418.82 -72.3632 -61.8219 -72.3632 -4490.28 24.7438 -61.8219 24.7438 -4014.83 GPRESSURE: 2865 -4396.74 -72.8895 -56.8032 -74.3453 -4471.13 24.1272 -56.1361 24.7834 -3999.08 ENERGY: 2865 2591.5069 3615.0029 5552.3342 9.4222 -90780.2696 2300.4255 0.0000 0.0000 0.0000 -76711.5781 0.0000 -76711.5781 -76711.5781 0.0000 -4307.9776 -4288.9808 329585.6008 -4307.9776 -4288.9808 LINE MINIMIZER BRACKET: DX 3.99983e-05 7.84642e-05 DU -0.0019842 0.0189592 DUDX -298.004 -85.4015 331.668 PRESSURE: 2866 -4418.68 -72.364 -61.7989 -72.364 -4490.19 24.8063 -61.7989 24.8063 -4014.78 GPRESSURE: 2866 -4396.61 -72.9013 -56.7762 -74.3608 -4471.04 24.1889 -56.0943 24.8365 -3999.02 ENERGY: 2866 2591.5091 3615.0019 5552.3328 9.4216 -90780.3042 2300.4604 0.0000 0.0000 0.0000 -76711.5784 0.0000 -76711.5784 -76711.5784 0.0000 -4307.8843 -4288.8889 329585.6008 -4307.8843 -4288.8889 LINE MINIMIZER BRACKET: DX 1.02452e-05 6.82191e-05 DU -0.000324964 0.0192841 DUDX -85.4015 -30.982 331.668 PRESSURE: 2867 -4418.6 -72.3638 -61.7795 -72.3638 -4490.13 24.8381 -61.7795 24.8381 -4014.72 GPRESSURE: 2867 -4396.53 -72.9093 -56.7552 -74.3698 -4470.97 24.2199 -56.062 24.861 -3998.96 ENERGY: 2867 2591.5109 3615.0013 5552.3318 9.4213 -90780.3198 2300.4836 0.0000 0.0000 0.0000 -76711.5709 0.0000 -76711.5709 -76711.5709 0.0000 -4307.8138 -4288.8190 329585.6008 -4307.8138 -4288.8190 LINE MINIMIZER BRACKET: DX 1.02452e-05 6.82191e-06 DU -0.000324964 0.00749509 DUDX -85.4015 -30.982 5.22335 LINE MINIMIZER REDUCING GRADIENT FROM 6198.44 TO 6.19844 PRESSURE: 2868 -4405.29 -68.5668 -61.7005 -68.5668 -4477.35 22.7179 -61.7005 22.7179 -3998.94 GPRESSURE: 2868 -4398.29 -69.0041 -57.6872 -70.4335 -4473.71 22.7816 -56.7564 23.7626 -3999.02 ENERGY: 2868 2586.0876 3613.9853 5552.2184 9.3830 -90778.1034 2302.2143 0.0000 0.0000 0.0000 -76714.2148 0.0000 -76714.2148 -76714.2148 0.0000 -4293.8561 -4290.3447 329585.6008 -4293.8561 -4290.3447 PRESSURE: 2869 -4393.42 -64.8714 -61.5138 -64.8714 -4466.34 20.6599 -61.5138 20.6599 -3984.53 GPRESSURE: 2869 -4400.18 -65.1699 -58.4735 -66.5661 -4476.92 21.4397 -57.3054 22.7554 -3999.27 ENERGY: 2869 2582.0959 3613.2901 5552.1233 9.3674 -90776.0161 2304.0792 0.0000 0.0000 0.0000 -76715.0602 0.0000 -76715.0602 -76715.0602 0.0000 -4281.4274 -4292.1216 329585.6008 -4281.4274 -4292.1216 PRESSURE: 2870 -4374.25 -57.6119 -61.1697 -57.6119 -4448.69 16.7388 -61.1697 16.7388 -3959.59 GPRESSURE: 2870 -4404.57 -57.5703 -59.9581 -58.8821 -4483.71 19.0442 -58.2858 21.0419 -4000.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2578.4143 3612.8604 5551.9882 9.4032 -90771.9806 2308.2375 0.0000 0.0000 0.0000 -76711.0770 0.0000 -76711.0770 -76711.0770 0.0000 -4260.8443 -4296.1204 329585.6008 -4260.8443 -4296.1204 LINE MINIMIZER BRACKET: DX 0.000592844 0.00118569 DU -0.845417 3.98315 DUDX -3024.72 157.927 6570.91 PRESSURE: 2871 -4394.52 -65.2363 -61.5449 -65.2363 -4467.37 20.8665 -61.5449 20.8665 -3985.91 GPRESSURE: 2871 -4399.97 -65.5502 -58.4092 -66.9517 -4476.59 21.5723 -57.2644 22.8556 -3999.23 ENERGY: 2871 2582.4306 3613.3452 5552.1320 9.3679 -90776.2183 2303.8865 0.0000 0.0000 0.0000 -76715.0560 0.0000 -76715.0560 -76715.0560 0.0000 -4282.6008 -4291.9316 329585.6008 -4282.6008 -4291.9316 LINE MINIMIZER BRACKET: DX 5.92844e-05 0.00118569 DU -0.00419069 3.98315 DUDX -160.846 157.927 6570.91 PRESSURE: 2872 -4393.81 -64.9899 -61.5274 -64.9899 -4466.71 20.7353 -61.5274 20.7353 -3985.02 GPRESSURE: 2872 -4400.12 -65.294 -58.4543 -66.6919 -4476.82 21.4892 -57.2938 22.7944 -3999.27 ENERGY: 2872 2582.2099 3613.3088 5552.1263 9.3675 -90776.0972 2304.0124 0.0000 0.0000 0.0000 -76715.0722 0.0000 -76715.0722 -76715.0722 0.0000 -4281.8444 -4292.0694 329585.6008 -4281.8444 -4292.0694 LINE MINIMIZER BRACKET: DX 3.88076e-05 2.04768e-05 DU -0.0162597 0.012069 DUDX -160.846 47.7624 157.927 PRESSURE: 2873 -4393.88 -65.0135 -61.5284 -65.0135 -4466.77 20.7542 -61.5284 20.7542 -3985.11 GPRESSURE: 2873 -4400.1 -65.3187 -58.4488 -66.7168 -4476.79 21.5033 -57.2903 22.8063 -3999.27 ENERGY: 2873 2582.2317 3613.3124 5552.1269 9.3676 -90776.1069 2303.9998 0.0000 0.0000 0.0000 -76715.0685 0.0000 -76715.0685 -76715.0685 0.0000 -4281.9168 -4292.0527 329585.6008 -4281.9168 -4292.0527 LINE MINIMIZER BRACKET: DX 3.88076e-06 2.04768e-05 DU -0.00373632 0.012069 DUDX 26.9222 47.7624 157.927 PRESSURE: 2874 -4393.81 -64.9899 -61.5274 -64.9899 -4466.71 20.7353 -61.5274 20.7353 -3985.02 GPRESSURE: 2874 -4400.12 -65.294 -58.4543 -66.6919 -4476.82 21.4892 -57.2938 22.7944 -3999.27 ENERGY: 2874 2582.2099 3613.3088 5552.1263 9.3675 -90776.0972 2304.0124 0.0000 0.0000 0.0000 -76715.0722 0.0000 -76715.0722 -76715.0722 0.0000 -4281.8444 -4292.0694 329585.6008 -4281.8444 -4292.0694 LINE MINIMIZER REDUCING GRADIENT FROM 7198.51 TO 7.19851 PRESSURE: 2875 -4389.85 -70.5548 -57.8447 -70.5548 -4467.25 24.765 -57.8447 24.765 -3985.05 GPRESSURE: 2875 -4396.74 -69.2225 -55.234 -70.5135 -4477.13 25.2556 -54.3267 27.39 -4000.81 ENERGY: 2875 2581.9276 3613.3872 5551.9774 9.3716 -90780.8674 2306.3364 0.0000 0.0000 0.0000 -76717.8672 0.0000 -76717.8672 -76717.8672 0.0000 -4280.7156 -4291.5631 329585.6008 -4280.7156 -4291.5631 PRESSURE: 2876 -4387.8 -76.2027 -54.0699 -76.2027 -4469.64 28.8974 -54.0699 28.8974 -3986.61 GPRESSURE: 2876 -4393.75 -73.1985 -51.8781 -74.3848 -4477.75 29.1568 -51.2151 32.1139 -4002.55 ENERGY: 2876 2583.2723 3613.8356 5551.8476 9.3862 -90785.7829 2308.8130 0.0000 0.0000 0.0000 -76718.6282 0.0000 -76718.6282 -76718.6282 0.0000 -4281.3486 -4291.3490 329585.6008 -4281.3486 -4291.3490 PRESSURE: 2877 -4388.46 -87.7975 -46.3141 -87.7975 -4479.76 37.3331 -46.3141 37.3331 -3994.03 GPRESSURE: 2877 -4387.99 -81.3816 -44.8443 -82.3668 -4479.62 37.2406 -44.6502 41.811 -4006.26 ENERGY: 2877 2590.8767 3615.8453 5551.6456 9.4472 -90795.6620 2314.2563 0.0000 0.0000 0.0000 -76713.5909 0.0000 -76713.5909 -76713.5909 0.0000 -4287.4173 -4291.2909 329585.6008 -4287.4173 -4291.2909 LINE MINIMIZER BRACKET: DX 0.000543132 0.00108626 DU -0.761084 5.03737 DUDX -3292.17 641.747 8619.48 PRESSURE: 2878 -4388.08 -75.3262 -54.6464 -75.3262 -4469.15 28.2474 -54.6464 28.2474 -3986.31 GPRESSURE: 2878 -4394.28 -72.5877 -52.391 -73.7897 -4477.64 28.5395 -51.6887 31.3694 -4002.31 ENERGY: 2878 2582.9531 3613.7406 5551.8667 9.3832 -90785.0408 2308.4136 0.0000 0.0000 0.0000 -76718.6834 0.0000 -76718.6834 -76718.6834 0.0000 -4281.1791 -4291.4098 329585.6008 -4281.1791 -4291.4098 LINE MINIMIZER BRACKET: DX 0.00045783 8.5303e-05 DU -0.81627 0.0551857 DUDX -3292.17 21.9671 641.747 PRESSURE: 2879 -4388.19 -74.8491 -54.9599 -74.8491 -4468.89 27.9211 -54.9599 27.9211 -3986.15 GPRESSURE: 2879 -4394.51 -72.2513 -52.6706 -73.4625 -4477.57 28.231 -51.9497 30.9913 -4002.16 ENERGY: 2879 2582.7984 3613.6935 5551.8772 9.3817 -90784.6178 2308.2009 0.0000 0.0000 0.0000 -76718.6661 0.0000 -76718.6661 -76718.6661 0.0000 -4281.0754 -4291.4147 329585.6008 -4281.0754 -4291.4147 LINE MINIMIZER BRACKET: DX 4.5783e-05 8.5303e-05 DU -0.0173209 0.0551857 DUDX -310.521 21.9671 641.747 PRESSURE: 2880 -4388.1 -75.2777 -54.6814 -75.2777 -4469.12 28.2091 -54.6814 28.2091 -3986.3 GPRESSURE: 2880 -4394.31 -72.5535 -52.4225 -73.7561 -4477.63 28.5034 -51.7182 31.326 -4002.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2582.9371 3613.7358 5551.8678 9.3831 -90785.0033 2308.3923 0.0000 0.0000 0.0000 -76718.6873 0.0000 -76718.6873 -76718.6873 0.0000 -4281.1739 -4291.4157 329585.6008 -4281.1739 -4291.4157 LINE MINIMIZER BRACKET: DX 4.12047e-05 4.5783e-06 DU -0.0211545 0.00383366 DUDX -310.521 -11.3212 21.9671 PRESSURE: 2881 -4388.1 -75.2811 -54.6767 -75.2811 -4469.13 28.2116 -54.6767 28.2116 -3986.31 GPRESSURE: 2881 -4394.31 -72.5555 -52.4183 -73.758 -4477.64 28.5059 -51.714 31.329 -4002.3 ENERGY: 2881 2582.9387 3613.7363 5551.8677 9.3831 -90785.0086 2308.3944 0.0000 0.0000 0.0000 -76718.6884 0.0000 -76718.6884 -76718.6884 0.0000 -4281.1763 -4291.4169 329585.6008 -4281.1763 -4291.4169 LINE MINIMIZER BRACKET: DX 4.5783e-07 4.12047e-06 DU -0.00115339 0.00498705 DUDX -11.3212 -7.99879 21.9671 PRESSURE: 2882 -4388.1 -75.2863 -54.6745 -75.2863 -4469.13 28.2143 -54.6745 28.2143 -3986.31 GPRESSURE: 2882 -4394.31 -72.5594 -52.4165 -73.7617 -4477.64 28.5084 -51.7122 31.3322 -4002.31 ENERGY: 2882 2582.9401 3613.7367 5551.8676 9.3831 -90785.0128 2308.3963 0.0000 0.0000 0.0000 -76718.6889 0.0000 -76718.6889 -76718.6889 0.0000 -4281.1777 -4291.4173 329585.6008 -4281.1777 -4291.4173 LINE MINIMIZER BRACKET: DX 4.12047e-07 3.70842e-06 DU -0.000487502 0.00547455 DUDX -7.99879 -5.00453 21.9671 LINE MINIMIZER REDUCING GRADIENT FROM 6550.86 TO 6.55086 PRESSURE: 2883 -4401.94 -73.5204 -56.5994 -73.5204 -4486.36 26.3687 -56.5994 26.3687 -3998.64 GPRESSURE: 2883 -4394 -69.3773 -55.1978 -70.8054 -4478.78 25.4963 -54.4122 28.7472 -3998.31 ENERGY: 2883 2587.4609 3615.7457 5551.7358 9.3906 -90796.5346 2310.7679 0.0000 0.0000 0.0000 -76721.4337 0.0000 -76721.4337 -76721.4337 0.0000 -4295.6463 -4290.3634 329585.6008 -4295.6463 -4290.3634 PRESSURE: 2884 -4417.47 -71.8377 -58.4923 -71.8377 -4505.09 24.5836 -58.4923 24.5836 -4012.54 GPRESSURE: 2884 -4394.01 -66.2338 -57.9153 -67.8895 -4480.01 22.5668 -57.0407 26.2386 -3994.66 ENERGY: 2884 2593.3389 3618.1045 5551.6237 9.4200 -90808.1827 2313.2722 0.0000 0.0000 0.0000 -76722.4234 0.0000 -76722.4234 -76722.4234 0.0000 -4311.7017 -4289.5613 329585.6008 -4311.7017 -4289.5613 PRESSURE: 2885 -4452.94 -68.754 -62.2187 -68.754 -4547.13 21.1786 -62.2187 21.1786 -4044.21 GPRESSURE: 2885 -4394.28 -60.1356 -63.1975 -62.2274 -4482.76 16.931 -62.1113 21.4252 -3987.59 ENERGY: 2885 2609.1841 3623.8715 5551.4591 9.5441 -90831.4649 2318.7003 0.0000 0.0000 0.0000 -76718.7058 0.0000 -76718.7058 -76718.7058 0.0000 -4348.0948 -4288.2123 329585.6008 -4348.0948 -4288.2123 LINE MINIMIZER BRACKET: DX 0.000567902 0.0011358 DU -0.9897 3.71764 DUDX -3318.59 -72.4864 6482.01 PRESSURE: 2886 -4420.73 -71.5063 -58.868 -71.5063 -4508.98 24.2413 -58.868 24.2413 -4015.48 GPRESSURE: 2886 -4394 -65.6059 -58.4525 -67.3088 -4480.22 22 -57.558 25.7558 -3993.95 ENERGY: 2886 2594.6776 3618.6182 5551.6037 9.4285 -90810.4933 2313.7895 0.0000 0.0000 0.0000 -76722.3758 0.0000 -76722.3758 -76722.3758 0.0000 -4315.0629 -4289.3886 329585.6008 -4315.0629 -4289.3886 LINE MINIMIZER BRACKET: DX 0.000567902 0.00011358 DU -0.9897 0.0476216 DUDX -3318.59 -72.4864 578.71 PRESSURE: 2887 -4417.79 -71.8103 -58.5339 -71.8103 -4505.48 24.5533 -58.5339 24.5533 -4012.83 GPRESSURE: 2887 -4394 -66.1768 -57.9735 -67.8373 -4480.03 22.5147 -57.0975 26.1945 -3994.59 ENERGY: 2887 2593.4703 3618.1552 5551.6217 9.4208 -90808.4113 2313.3237 0.0000 0.0000 0.0000 -76722.4196 0.0000 -76722.4196 -76722.4196 0.0000 -4312.0324 -4289.5409 329585.6008 -4312.0324 -4289.5409 LINE MINIMIZER BRACKET: DX 0.000567902 1.1358e-05 DU -0.9897 0.00381117 DUDX -3318.59 -72.4864 -7.42358 PRESSURE: 2888 -4417.47 -71.8377 -58.4923 -71.8377 -4505.09 24.5836 -58.4923 24.5836 -4012.54 GPRESSURE: 2888 -4394.01 -66.2338 -57.9153 -67.8895 -4480.01 22.5668 -57.0407 26.2386 -3994.66 ENERGY: 2888 2593.3389 3618.1045 5551.6237 9.4200 -90808.1827 2313.2722 0.0000 0.0000 0.0000 -76722.4234 0.0000 -76722.4234 -76722.4234 0.0000 -4311.7017 -4289.5613 329585.6008 -4311.7017 -4289.5613 LINE MINIMIZER REDUCING GRADIENT FROM 5934.9 TO 5.9349 PRESSURE: 2889 -4407.79 -74.1838 -58.217 -74.1838 -4493.67 29.8586 -58.217 29.8586 -4008.08 GPRESSURE: 2889 -4390.78 -69.3101 -59.5883 -71.237 -4474.04 27.7145 -58.5346 30.9337 -3990.87 ENERGY: 2889 2591.8238 3618.1393 5551.5706 9.3989 -90811.3532 2315.3932 0.0000 0.0000 0.0000 -76725.0274 0.0000 -76725.0274 -76725.0274 0.0000 -4303.1797 -4285.2304 329585.6008 -4303.1797 -4285.2304 PRESSURE: 2890 -4399.43 -76.6007 -57.9814 -76.6007 -4483.57 35.1339 -57.9814 35.1339 -4004.82 GPRESSURE: 2890 -4387.66 -72.4065 -61.2703 -74.5951 -4468.13 32.8878 -60.0395 35.6421 -3987.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2591.6622 3618.5046 5551.5367 9.3954 -90814.4982 2317.6260 0.0000 0.0000 0.0000 -76725.7732 0.0000 -76725.7732 -76725.7732 0.0000 -4295.9382 -4280.9907 329585.6008 -4295.9382 -4280.9907 PRESSURE: 2891 -4386.69 -81.7953 -57.4987 -81.7953 -4467.89 45.7049 -57.4987 45.7049 -4002.37 GPRESSURE: 2891 -4381.77 -78.8145 -64.5528 -81.4979 -4457.01 43.3041 -62.9548 45.1234 -3980.62 ENERGY: 2891 2595.3941 3620.2286 5551.5266 9.4419 -90821.0196 2322.4397 0.0000 0.0000 0.0000 -76721.9887 0.0000 -76721.9887 -76721.9887 0.0000 -4285.6505 -4273.1304 329585.6008 -4285.6505 -4273.1304 LINE MINIMIZER BRACKET: DX 0.000592194 0.00118439 DU -0.745807 3.78446 DUDX -2895.44 146.099 6248.82 PRESSURE: 2892 -4400.23 -76.3524 -58.0256 -76.3524 -4484.54 34.6276 -58.0256 34.6276 -4005.08 GPRESSURE: 2892 -4387.99 -72.0918 -61.1243 -74.2544 -4468.74 32.3902 -59.9104 35.1924 -3987.54 ENERGY: 2892 2591.6176 3618.4532 5551.5393 9.3949 -90814.1956 2317.3976 0.0000 0.0000 0.0000 -76725.7930 0.0000 -76725.7930 -76725.7930 0.0000 -4296.6174 -4281.4239 329585.6008 -4296.6174 -4281.4239 LINE MINIMIZER BRACKET: DX 0.000532975 5.92194e-05 DU -0.765651 0.0198437 DUDX -2895.44 -158.171 146.099 PRESSURE: 2893 -4400.1 -76.3881 -58.0148 -76.3881 -4484.38 34.709 -58.0148 34.709 -4005.04 GPRESSURE: 2893 -4387.94 -72.1389 -61.145 -74.305 -4468.63 32.4707 -59.9273 35.2652 -3987.48 ENERGY: 2893 2591.6238 3618.4612 5551.5388 9.3950 -90814.2418 2317.4341 0.0000 0.0000 0.0000 -76725.7887 0.0000 -76725.7887 -76725.7887 0.0000 -4296.5049 -4281.3517 329585.6008 -4296.5049 -4281.3517 LINE MINIMIZER BRACKET: DX 0.000532975 9.49482e-06 DU -0.765651 0.00428787 DUDX -2895.44 -158.171 -109.405 PRESSURE: 2894 -4400.23 -76.3524 -58.0256 -76.3524 -4484.54 34.6276 -58.0256 34.6276 -4005.08 GPRESSURE: 2894 -4387.99 -72.0918 -61.1243 -74.2544 -4468.74 32.3902 -59.9104 35.1924 -3987.54 ENERGY: 2894 2591.6176 3618.4532 5551.5393 9.3949 -90814.1956 2317.3976 0.0000 0.0000 0.0000 -76725.7930 0.0000 -76725.7930 -76725.7930 0.0000 -4296.6174 -4281.4239 329585.6008 -4296.6174 -4281.4239 LINE MINIMIZER REDUCING GRADIENT FROM 6231.78 TO 6.23178 PRESSURE: 2895 -4377.88 -72.5221 -57.5523 -72.5221 -4460.69 31.1313 -57.5523 31.1313 -3988.06 GPRESSURE: 2895 -4384.79 -69.9121 -60.8906 -72.1885 -4463.57 29.7592 -59.0858 32.7437 -3988.81 ENERGY: 2895 2586.4569 3616.8233 5551.4254 9.3544 -90811.7355 2319.1259 0.0000 0.0000 0.0000 -76728.5495 0.0000 -76728.5495 -76728.5495 0.0000 -4275.5435 -4279.0541 329585.6008 -4275.5435 -4279.0541 PRESSURE: 2896 -4356.92 -68.7476 -57.0948 -68.7476 -4438.35 27.744 -57.0948 27.744 -3972.38 GPRESSURE: 2896 -4381.76 -67.7432 -60.6611 -70.131 -4458.6 27.2528 -58.2562 30.4075 -3990.29 ENERGY: 2896 2582.5116 3615.4864 5551.3275 9.3218 -90809.3594 2320.9679 0.0000 0.0000 0.0000 -76729.7442 0.0000 -76729.7442 -76729.7442 0.0000 -4255.8844 -4276.8866 329585.6008 -4255.8844 -4276.8866 PRESSURE: 2897 -4318.81 -61.4716 -56.0527 -61.4716 -4397.99 20.7851 -56.0527 20.7851 -3944.73 GPRESSURE: 2897 -4375.86 -63.5464 -60.0266 -66.1675 -4449.04 22.0778 -56.4034 25.5606 -3993.6 ENERGY: 2897 2578.2682 3613.6927 5551.1793 9.2805 -90804.6112 2325.0020 0.0000 0.0000 0.0000 -76727.1886 0.0000 -76727.1886 -76727.1886 0.0000 -4220.5110 -4272.8329 329585.6008 -4220.5110 -4272.8329 LINE MINIMIZER BRACKET: DX 0.000575088 0.00115018 DU -1.19472 2.5556 DUDX -3428.75 -622.167 5014.79 PRESSURE: 2898 -4352.46 -67.9436 -56.9754 -67.9436 -4433.6 26.9477 -56.9754 26.9477 -3969.09 GPRESSURE: 2898 -4381.06 -67.2842 -60.5886 -69.6967 -4457.48 26.6514 -58.0526 29.842 -3990.61 ENERGY: 2898 2581.8105 3615.2330 5551.3082 9.3158 -90808.8043 2321.3862 0.0000 0.0000 0.0000 -76729.7506 0.0000 -76729.7506 -76729.7506 0.0000 -4251.7175 -4276.3829 329585.6008 -4251.7175 -4276.3829 LINE MINIMIZER BRACKET: DX 0.000125805 0.00102437 DU -0.0064066 2.562 DUDX -622.167 -7.36773 5014.79 PRESSURE: 2899 -4348.92 -67.2761 -56.8872 -67.2761 -4429.85 26.3318 -56.8872 26.3318 -3966.49 GPRESSURE: 2899 -4380.53 -66.8966 -60.5379 -69.3285 -4456.63 26.1949 -57.8949 29.4135 -3990.91 ENERGY: 2899 2581.2826 3615.0370 5551.2931 9.3111 -90808.3919 2321.7309 0.0000 0.0000 0.0000 -76729.7372 0.0000 -76729.7372 -76729.7372 0.0000 -4248.4176 -4276.0237 329585.6008 -4248.4176 -4276.0237 LINE MINIMIZER BRACKET: DX 0.000125805 0.000102437 DU -0.0064066 0.0133913 DUDX -622.167 -7.36773 493.614 PRESSURE: 2900 -4352.1 -67.8752 -56.9586 -67.8752 -4433.23 26.8853 -56.9586 26.8853 -3968.83 GPRESSURE: 2900 -4381.01 -67.244 -60.5759 -69.6582 -4457.4 26.606 -58.0295 29.7986 -3990.64 TIMING: 2900 CPU: 1126.13, 0.382423/step Wall: 1126.13, 0.382423/step, 0.116851 hours remaining, 2553.117188 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 2581.7560 3615.2130 5551.3067 9.3153 -90808.7653 2321.4205 0.0000 0.0000 0.0000 -76729.7538 0.0000 -76729.7538 -76729.7538 0.0000 -4251.3883 -4276.3498 329585.6008 -4251.3883 -4276.3498 LINE MINIMIZER BRACKET: DX 1.02437e-05 9.21933e-05 DU -0.00322276 0.0166141 DUDX -7.36773 42.6883 493.614 PRESSURE: 2901 -4352.14 -67.8802 -56.9601 -67.8802 -4433.27 26.8906 -56.9601 26.8906 -3968.86 GPRESSURE: 2901 -4381.01 -67.2463 -60.5771 -69.6604 -4457.41 26.6096 -58.0316 29.8019 -3990.64 ENERGY: 2901 2581.7614 3615.2150 5551.3068 9.3154 -90808.7698 2321.4171 0.0000 0.0000 0.0000 -76729.7541 0.0000 -76729.7541 -76729.7541 0.0000 -4251.4220 -4276.3538 329585.6008 -4251.4220 -4276.3538 LINE MINIMIZER BRACKET: DX 9.21933e-06 1.02437e-06 DU -0.00354639 0.000323636 DUDX -7.36773 37.6964 42.6883 PRESSURE: 2902 -4352.17 -67.8857 -56.9614 -67.8857 -4433.3 26.8962 -56.9614 26.8962 -3968.88 GPRESSURE: 2902 -4381.02 -67.2496 -60.578 -69.6633 -4457.42 26.6137 -58.0335 29.8058 -3990.64 ENERGY: 2902 2581.7663 3615.2168 5551.3070 9.3154 -90808.7736 2321.4140 0.0000 0.0000 0.0000 -76729.7541 0.0000 -76729.7541 -76729.7541 0.0000 -4251.4519 -4276.3571 329585.6008 -4251.4519 -4276.3571 LINE MINIMIZER BRACKET: DX 8.2974e-06 9.21933e-07 DU -0.00355961 1.32174e-05 DUDX -7.36773 33.1822 37.6964 PRESSURE: 2903 -4352.2 -67.8911 -56.9621 -67.8911 -4433.33 26.9011 -56.9621 26.9011 -3968.9 GPRESSURE: 2903 -4381.02 -67.2527 -60.5784 -69.6662 -4457.42 26.6174 -58.0348 29.8093 -3990.63 ENERGY: 2903 2581.7707 3615.2184 5551.3071 9.3154 -90808.7770 2321.4112 0.0000 0.0000 0.0000 -76729.7541 0.0000 -76729.7541 -76729.7541 0.0000 -4251.4788 -4276.3601 329585.6008 -4251.4788 -4276.3601 LINE MINIMIZER BRACKET: DX 8.2974e-07 9.21933e-07 DU -4.3719e-06 1.32174e-05 DUDX 29.1262 33.1822 37.6964 PRESSURE: 2904 -4352.17 -67.8857 -56.9614 -67.8857 -4433.3 26.8962 -56.9614 26.8962 -3968.88 GPRESSURE: 2904 -4381.02 -67.2496 -60.578 -69.6633 -4457.42 26.6137 -58.0335 29.8058 -3990.64 ENERGY: 2904 2581.7663 3615.2168 5551.3070 9.3154 -90808.7736 2321.4140 0.0000 0.0000 0.0000 -76729.7541 0.0000 -76729.7541 -76729.7541 0.0000 -4251.4519 -4276.3571 329585.6008 -4251.4519 -4276.3571 LINE MINIMIZER REDUCING GRADIENT FROM 7739.77 TO 7.73977 PRESSURE: 2905 -4351.87 -70.5605 -59.7107 -70.5605 -4432.14 27.9281 -59.7107 27.9281 -3961.96 GPRESSURE: 2905 -4378.94 -69.7417 -61.9989 -72.5548 -4455.01 27.2456 -59.1466 30.3241 -3983.57 ENERGY: 2905 2581.5733 3614.8052 5551.1630 9.2905 -90813.1951 2323.6141 0.0000 0.0000 0.0000 -76732.7490 0.0000 -76732.7490 -76732.7490 0.0000 -4248.6564 -4272.5065 329585.6008 -4248.6564 -4272.5065 PRESSURE: 2906 -4353.35 -73.2246 -62.4064 -73.2246 -4432.84 28.9839 -62.4064 28.9839 -3956.53 GPRESSURE: 2906 -4377.14 -72.1678 -63.3681 -75.3691 -4452.78 27.9041 -60.2012 30.8556 -3976.55 ENERGY: 2906 2582.7159 3614.7262 5551.0388 9.2794 -90817.6722 2325.9577 0.0000 0.0000 0.0000 -76733.9541 0.0000 -76733.9541 -76733.9541 0.0000 -4247.5744 -4268.8227 329585.6008 -4247.5744 -4268.8227 PRESSURE: 2907 -4361.25 -78.7381 -67.7087 -78.7381 -4439.73 31.3149 -67.7087 31.3149 -3950.72 GPRESSURE: 2907 -4373.93 -77.0711 -66.0109 -81.041 -4448.74 29.4373 -62.2241 32.0917 -3963.28 ENERGY: 2907 2589.0402 3615.5670 5550.8501 9.2991 -90826.8171 2331.0900 0.0000 0.0000 0.0000 -76730.9708 0.0000 -76730.9708 -76730.9708 0.0000 -4250.5693 -4261.9823 329585.6008 -4250.5693 -4261.9823 LINE MINIMIZER BRACKET: DX 0.000504357 0.00100871 DU -1.20512 2.98332 DUDX -4175.89 -590.982 6662.23 PRESSURE: 2908 -4353.89 -73.7365 -62.9566 -73.7365 -4433.3 29.2119 -62.9566 29.2119 -3955.72 GPRESSURE: 2908 -4376.84 -72.6247 -63.6481 -75.9047 -4452.46 28.0511 -60.4227 30.9764 -3975.24 ENERGY: 2908 2583.1053 3614.7503 5551.0164 9.2788 -90818.6378 2326.4439 0.0000 0.0000 0.0000 -76734.0429 0.0000 -76734.0429 -76734.0429 0.0000 -4247.6379 -4268.1799 329585.6008 -4247.6379 -4268.1799 LINE MINIMIZER BRACKET: DX 0.000100871 0.000907843 DU -0.0888413 3.07216 DUDX -590.982 128.927 6662.23 PRESSURE: 2909 -4353.83 -73.6853 -62.9024 -73.6853 -4433.25 29.1939 -62.9024 29.1939 -3955.8 GPRESSURE: 2909 -4376.87 -72.5786 -63.6208 -75.8502 -4452.48 28.0411 -60.4014 30.9689 -3975.38 ENERGY: 2909 2583.0640 3614.7473 5551.0186 9.2789 -90818.5406 2326.3950 0.0000 0.0000 0.0000 -76734.0368 0.0000 -76734.0368 -76734.0368 0.0000 -4247.6279 -4268.2437 329585.6008 -4247.6279 -4268.2437 LINE MINIMIZER BRACKET: DX 1.00871e-05 0.000907843 DU -0.00612415 3.07216 DUDX 56.7736 128.927 6662.23 PRESSURE: 2910 -4353.89 -73.7365 -62.9566 -73.7365 -4433.3 29.2119 -62.9566 29.2119 -3955.72 GPRESSURE: 2910 -4376.84 -72.6247 -63.6481 -75.9047 -4452.46 28.0511 -60.4227 30.9764 -3975.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2583.1053 3614.7503 5551.0164 9.2788 -90818.6378 2326.4439 0.0000 0.0000 0.0000 -76734.0429 0.0000 -76734.0429 -76734.0429 0.0000 -4247.6379 -4268.1799 329585.6008 -4247.6379 -4268.1799 LINE MINIMIZER REDUCING GRADIENT FROM 6932.32 TO 6.93232 PRESSURE: 2911 -4370.31 -72.4751 -65.8667 -72.4751 -4452.44 33.5466 -65.8667 33.5466 -3975.08 GPRESSURE: 2911 -4371.95 -70.3236 -66.4016 -73.8284 -4452.68 31.793 -62.5457 34.3367 -3974.4 ENERGY: 2911 2588.2233 3615.2773 5550.9134 9.2929 -90829.4298 2328.9188 0.0000 0.0000 0.0000 -76736.8041 0.0000 -76736.8041 -76736.8041 0.0000 -4265.9443 -4266.3400 329585.6008 -4265.9443 -4266.3400 PRESSURE: 2912 -4388.08 -71.2444 -68.7671 -71.2444 -4473.2 37.9017 -68.7671 37.9017 -3995.78 GPRESSURE: 2912 -4367.02 -68.0028 -69.1557 -71.7279 -4452.97 35.5616 -64.6662 37.7137 -3973.56 ENERGY: 2912 2594.7877 3616.1285 5550.8260 9.3204 -90840.1429 2331.5234 0.0000 0.0000 0.0000 -76737.5568 0.0000 -76737.5568 -76737.5568 0.0000 -4285.6852 -4264.5180 329585.6008 -4285.6852 -4264.5180 PRESSURE: 2913 -4428.32 -69.0622 -74.3627 -69.0622 -4520.14 46.8279 -74.3627 46.8279 -4041.86 GPRESSURE: 2913 -4357.74 -63.5158 -74.492 -67.6506 -4454.25 43.3012 -68.7397 44.6579 -3972.61 ENERGY: 2913 2612.2718 3618.8063 5550.6986 9.4161 -90861.8829 2337.1358 0.0000 0.0000 0.0000 -76733.5543 0.0000 -76733.5543 -76733.5543 0.0000 -4330.1077 -4261.5366 329585.6008 -4330.1077 -4261.5366 LINE MINIMIZER BRACKET: DX 0.000527906 0.00105581 DU -0.752653 4.00246 DUDX -3363.31 218.455 7439.99 PRESSURE: 2914 -4386.26 -71.3458 -68.4817 -71.3458 -4471.06 37.4731 -68.4817 37.4731 -3993.61 GPRESSURE: 2914 -4367.53 -68.2154 -68.8852 -71.9185 -4452.95 35.1908 -64.4579 37.3832 -3973.61 ENERGY: 2914 2594.0661 3616.0288 5550.8340 9.3171 -90839.0734 2331.2570 0.0000 0.0000 0.0000 -76737.5704 0.0000 -76737.5704 -76737.5704 0.0000 -4283.6445 -4264.6966 329585.6008 -4283.6445 -4264.6966 LINE MINIMIZER BRACKET: DX 0.000475115 5.27906e-05 DU -0.766248 0.013595 DUDX -3363.31 -140.457 218.455 PRESSURE: 2915 -4386.58 -71.3261 -68.5267 -71.3261 -4471.44 37.5463 -68.5267 37.5463 -3994 GPRESSURE: 2915 -4367.44 -68.1757 -68.9272 -71.8825 -4452.96 35.2538 -64.4891 37.4388 -3973.61 ENERGY: 2915 2594.1924 3616.0461 5550.8326 9.3176 -90839.2655 2331.3039 0.0000 0.0000 0.0000 -76737.5728 0.0000 -76737.5728 -76737.5728 0.0000 -4284.0075 -4264.6692 329585.6008 -4284.0075 -4264.6692 LINE MINIMIZER BRACKET: DX 9.31548e-06 4.34751e-05 DU -0.00242575 0.0160207 DUDX -140.457 -77.1414 218.455 PRESSURE: 2916 -4386.73 -71.3191 -68.5514 -71.3191 -4471.62 37.5812 -68.5514 37.5812 -3994.18 GPRESSURE: 2916 -4367.4 -68.1595 -68.9507 -71.868 -4452.96 35.2843 -64.5076 37.4658 -3973.61 ENERGY: 2916 2594.2515 3616.0543 5550.8319 9.3179 -90839.3567 2331.3259 0.0000 0.0000 0.0000 -76737.5752 0.0000 -76737.5752 -76737.5752 0.0000 -4284.1789 -4264.6583 329585.6008 -4284.1789 -4264.6583 LINE MINIMIZER BRACKET: DX 4.34751e-06 3.91276e-05 DU -0.00246203 0.0184827 DUDX -77.1414 -47.5544 218.455 PRESSURE: 2917 -4386.87 -71.3127 -68.5661 -71.3127 -4471.77 37.6132 -68.5661 37.6132 -3994.34 GPRESSURE: 2917 -4367.37 -68.1449 -68.9642 -71.8551 -4452.96 35.3117 -64.5167 37.4907 -3973.6 ENERGY: 2917 2594.3048 3616.0616 5550.8313 9.3182 -90839.4340 2331.3456 0.0000 0.0000 0.0000 -76737.5725 0.0000 -76737.5725 -76737.5725 0.0000 -4284.3275 -4264.6424 329585.6008 -4284.3275 -4264.6424 LINE MINIMIZER BRACKET: DX 4.34751e-06 3.91276e-06 DU -0.00246203 0.00276212 DUDX -77.1414 -47.5544 -20.9498 PRESSURE: 2918 -4386.73 -71.3191 -68.5514 -71.3191 -4471.62 37.5812 -68.5514 37.5812 -3994.18 GPRESSURE: 2918 -4367.4 -68.1595 -68.9507 -71.868 -4452.96 35.2843 -64.5076 37.4658 -3973.61 ENERGY: 2918 2594.2515 3616.0543 5550.8319 9.3179 -90839.3567 2331.3259 0.0000 0.0000 0.0000 -76737.5752 0.0000 -76737.5752 -76737.5752 0.0000 -4284.1789 -4264.6583 329585.6008 -4284.1789 -4264.6583 LINE MINIMIZER REDUCING GRADIENT FROM 5788.4 TO 5.7884 PRESSURE: 2919 -4391.94 -71.9202 -67.7614 -71.9202 -4470.8 34.4579 -67.7614 34.4579 -3991.26 GPRESSURE: 2919 -4371.77 -69.0441 -68.4402 -72.7157 -4453.35 32.6109 -64.2024 35.512 -3972.64 ENERGY: 2919 2594.1301 3614.8788 5550.7744 9.3421 -90842.5730 2333.2545 0.0000 0.0000 0.0000 -76740.1932 0.0000 -76740.1932 -76740.1932 0.0000 -4284.6664 -4265.9200 329585.6008 -4284.6664 -4265.9200 PRESSURE: 2920 -4398.33 -72.5925 -66.9763 -72.5925 -4471.38 31.4059 -66.9763 31.4059 -3989.57 GPRESSURE: 2920 -4376.22 -69.9778 -67.9395 -73.6006 -4453.88 30.0031 -63.9054 33.6225 -3971.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2595.0884 3614.0043 5550.7310 9.3800 -90845.8292 2335.2904 0.0000 0.0000 0.0000 -76741.3352 0.0000 -76741.3352 -76741.3352 0.0000 -4286.4260 -4267.3137 329585.6008 -4286.4260 -4267.3137 PRESSURE: 2921 -4414.8 -73.9033 -65.5151 -73.9033 -4476.65 25.2895 -65.5151 25.2895 -3989.65 GPRESSURE: 2921 -4385.49 -71.7373 -67.0688 -75.2634 -4455.31 24.7813 -63.4291 29.7901 -3970.5 ENERGY: 2921 2600.2346 3613.1618 5550.6868 9.4969 -90852.4177 2339.6945 0.0000 0.0000 0.0000 -76739.1430 0.0000 -76739.1430 -76739.1430 0.0000 -4293.7012 -4270.4313 329585.6008 -4293.7012 -4270.4313 LINE MINIMIZER BRACKET: DX 0.000577729 0.00115546 DU -1.14191 2.19213 DUDX -3230.84 -673.216 4453.72 PRESSURE: 2922 -4400.16 -72.7864 -66.8003 -72.7864 -4471.73 30.5968 -66.8003 30.5968 -3989.3 GPRESSURE: 2922 -4377.36 -70.2374 -67.8394 -73.8438 -4454.01 29.3102 -63.8569 33.1185 -3971.63 ENERGY: 2922 2595.5174 3613.8251 5550.7220 9.3921 -90846.6613 2335.8417 0.0000 0.0000 0.0000 -76741.3629 0.0000 -76741.3629 -76741.3629 0.0000 -4287.0647 -4267.6678 329585.6008 -4287.0647 -4267.6678 LINE MINIMIZER BRACKET: DX 0.000151313 0.00100415 DU -0.0277884 2.21992 DUDX -673.216 -2.99958 4453.72 LINE MINIMIZER REDUCING GRADIENT FROM 7008.05 TO 7.00805 PRESSURE: 2923 -4385.49 -69.8703 -67.336 -69.8703 -4453.82 30.4486 -67.336 30.4486 -3978.28 GPRESSURE: 2923 -4375.38 -67.1634 -67.9963 -70.8583 -4448.6 29.9377 -64.8905 34.4171 -3973.45 ENERGY: 2923 2590.6219 3611.9515 5550.6402 9.4624 -90844.0888 2337.3501 0.0000 0.0000 0.0000 -76744.0626 0.0000 -76744.0626 -76744.0626 0.0000 -4272.5322 -4265.8061 329585.6008 -4272.5322 -4265.8061 PRESSURE: 2924 -4372.28 -67.0127 -67.9284 -67.0127 -4437.75 30.3916 -67.9284 30.3916 -3968.86 GPRESSURE: 2924 -4373.51 -64.1413 -68.2138 -67.9213 -4443.52 30.6562 -65.998 35.7941 -3975.57 ENERGY: 2924 2587.1009 3610.4069 5550.5751 9.5452 -90841.6531 2338.9929 0.0000 0.0000 0.0000 -76745.0320 0.0000 -76745.0320 -76745.0320 0.0000 -4259.6301 -4264.2003 329585.6008 -4259.6301 -4264.2003 PRESSURE: 2925 -4350.23 -61.4666 -68.9214 -61.4666 -4410.39 30.2351 -68.9214 30.2351 -3954.16 GPRESSURE: 2925 -4370.14 -58.2635 -68.4993 -62.2127 -4433.58 32.0322 -68.0414 38.4631 -3980.15 ENERGY: 2925 2584.1938 3608.3079 5550.4951 9.7488 -90836.8152 2342.6976 0.0000 0.0000 0.0000 -76741.3720 0.0000 -76741.3720 -76741.3720 0.0000 -4238.2617 -4261.2862 329585.6008 -4238.2617 -4261.2862 LINE MINIMIZER BRACKET: DX 0.000517326 0.00103465 DU -0.969366 3.65999 DUDX -3500.99 16.854 7108.83 PRESSURE: 2926 -4373.53 -67.3004 -67.8387 -67.3004 -4439.26 30.4113 -67.8387 30.4113 -3969.72 GPRESSURE: 2926 -4373.69 -64.4444 -68.1628 -68.2172 -4444 30.5975 -65.858 35.6708 -3975.33 ENERGY: 2926 2587.3911 3610.5466 5550.5809 9.5364 -90841.8817 2338.8224 0.0000 0.0000 0.0000 -76745.0043 0.0000 -76745.0043 -76745.0043 0.0000 -4260.8368 -4264.3400 329585.6008 -4260.8368 -4264.3400 LINE MINIMIZER BRACKET: DX 5.17326e-05 0.00103465 DU -0.0276668 3.65999 DUDX -335.729 16.854 7108.83 PRESSURE: 2927 -4372.41 -67.0428 -67.9164 -67.0428 -4437.91 30.3961 -67.9164 30.3961 -3968.95 GPRESSURE: 2927 -4373.53 -64.1731 -68.2053 -67.9523 -4443.57 30.6533 -65.9808 35.7842 -3975.55 ENERGY: 2927 2587.1293 3610.4207 5550.5757 9.5443 -90841.6793 2338.9758 0.0000 0.0000 0.0000 -76745.0334 0.0000 -76745.0334 -76745.0334 0.0000 -4259.7540 -4264.2182 329585.6008 -4259.7540 -4264.2182 LINE MINIMIZER BRACKET: DX 4.65594e-05 5.17326e-06 DU -0.0290794 0.00141262 DUDX -335.729 -18.3907 16.854 PRESSURE: 2928 -4372.4 -67.04 -67.9169 -67.04 -4437.89 30.396 -67.9169 30.396 -3968.94 GPRESSURE: 2928 -4373.53 -64.1701 -68.2054 -67.9494 -4443.57 30.654 -65.9818 35.7855 -3975.55 ENERGY: 2928 2587.1265 3610.4194 5550.5756 9.5444 -90841.6768 2338.9775 0.0000 0.0000 0.0000 -76745.0334 0.0000 -76745.0334 -76745.0334 0.0000 -4259.7418 -4264.2166 329585.6008 -4259.7418 -4264.2166 LINE MINIMIZER BRACKET: DX 4.65594e-05 5.17326e-07 DU -0.0290794 3.84762e-05 DUDX -335.729 -18.3907 -14.8646 PRESSURE: 2929 -4372.41 -67.0428 -67.9164 -67.0428 -4437.91 30.3961 -67.9164 30.3961 -3968.95 GPRESSURE: 2929 -4373.53 -64.1731 -68.2053 -67.9523 -4443.57 30.6533 -65.9808 35.7842 -3975.55 ENERGY: 2929 2587.1293 3610.4207 5550.5757 9.5443 -90841.6793 2338.9758 0.0000 0.0000 0.0000 -76745.0334 0.0000 -76745.0334 -76745.0334 0.0000 -4259.7540 -4264.2182 329585.6008 -4259.7540 -4264.2182 LINE MINIMIZER REDUCING GRADIENT FROM 6249.81 TO 6.24981 PRESSURE: 2930 -4374.07 -69.4516 -69.6518 -69.4516 -4440.69 30.7325 -69.6518 30.7325 -3963.14 GPRESSURE: 2930 -4376.31 -65.7224 -69.524 -69.8463 -4446.12 31.4405 -67.7804 36.3148 -3969.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2586.3577 3610.4178 5550.4640 9.5669 -90845.0618 2340.6000 0.0000 0.0000 0.0000 -76747.6554 0.0000 -76747.6554 -76747.6554 0.0000 -4259.2991 -4264.0358 329585.6008 -4259.2991 -4264.0358 PRESSURE: 2931 -4377.04 -71.8387 -71.4192 -71.8387 -4444.88 31.1932 -71.4192 31.1932 -3958.54 GPRESSURE: 2931 -4379.18 -67.2438 -70.9071 -71.7025 -4448.7 32.3476 -69.6452 36.9647 -3963.86 ENERGY: 2931 2586.8166 3610.7029 5550.3679 9.6003 -90848.4394 2342.3494 0.0000 0.0000 0.0000 -76748.6024 0.0000 -76748.6024 -76748.6024 0.0000 -4260.1539 -4263.9107 329585.6008 -4260.1539 -4263.9107 PRESSURE: 2932 -4387.02 -76.8885 -74.7926 -76.8885 -4457.74 32.2172 -74.7926 32.2172 -3953.43 GPRESSURE: 2932 -4385.3 -70.5404 -73.5971 -75.7016 -4454.24 34.2474 -73.2846 38.31 -3952.8 ENERGY: 2932 2591.4497 3612.1373 5550.2229 9.6992 -90855.4190 2346.2390 0.0000 0.0000 0.0000 -76745.6709 0.0000 -76745.6709 -76745.6709 0.0000 -4266.0618 -4264.1116 329585.6008 -4266.0618 -4264.1116 LINE MINIMIZER BRACKET: DX 0.000545383 0.00109077 DU -0.947034 2.93147 DUDX -3280.58 -296.186 5734 PRESSURE: 2933 -4377.81 -72.3223 -71.7546 -72.3223 -4445.92 31.2775 -71.7546 31.2775 -3957.78 GPRESSURE: 2933 -4379.78 -67.5541 -71.1699 -72.081 -4449.25 32.5211 -70.0026 37.0844 -3962.72 ENERGY: 2933 2587.0565 3610.7945 5550.3506 9.6082 -90849.1355 2342.7146 0.0000 0.0000 0.0000 -76748.6112 0.0000 -76748.6112 -76748.6112 0.0000 -4260.5066 -4263.9169 329585.6008 -4260.5066 -4263.9169 LINE MINIMIZER BRACKET: DX 0.000109077 0.000981689 DU -0.00875483 2.94023 DUDX -296.186 302.92 5734 PRESSURE: 2934 -4377.47 -72.1246 -71.6212 -72.1246 -4445.5 31.2491 -71.6212 31.2491 -3958.08 GPRESSURE: 2934 -4379.51 -67.4234 -71.0646 -71.9249 -4449.04 32.458 -69.8596 37.0428 -3963.17 ENERGY: 2934 2586.9557 3610.7569 5550.3573 9.6050 -90848.8532 2342.5696 0.0000 0.0000 0.0000 -76748.6086 0.0000 -76748.6086 -76748.6086 0.0000 -4260.3525 -4263.9057 329585.6008 -4260.3525 -4263.9057 LINE MINIMIZER BRACKET: DX 4.31144e-05 0.000981689 DU -0.00260472 2.94023 DUDX 66.0223 302.92 5734 PRESSURE: 2935 -4377.81 -72.3223 -71.7546 -72.3223 -4445.92 31.2775 -71.7546 31.2775 -3957.78 GPRESSURE: 2935 -4379.78 -67.5541 -71.1699 -72.081 -4449.25 32.5211 -70.0026 37.0844 -3962.72 ENERGY: 2935 2587.0565 3610.7945 5550.3506 9.6082 -90849.1355 2342.7146 0.0000 0.0000 0.0000 -76748.6112 0.0000 -76748.6112 -76748.6112 0.0000 -4260.5066 -4263.9169 329585.6008 -4260.5066 -4263.9169 LINE MINIMIZER REDUCING GRADIENT FROM 7256.77 TO 7.25677 PRESSURE: 2936 -4385.11 -69.3631 -69.9379 -69.3631 -4448.97 32.1148 -69.9379 32.1148 -3967.01 GPRESSURE: 2936 -4377.64 -64.3952 -68.7005 -68.692 -4443.14 32.4549 -68.3635 36.403 -3961.75 ENERGY: 2936 2590.1182 3611.6809 5550.2931 9.5647 -90857.8815 2344.8438 0.0000 0.0000 0.0000 -76751.3807 0.0000 -76751.3807 -76751.3807 0.0000 -4267.0307 -4260.8429 329585.6008 -4267.0307 -4260.8429 PRESSURE: 2937 -4394.16 -66.3411 -68.0346 -66.3411 -4453.81 32.9867 -68.0346 32.9867 -3977.86 GPRESSURE: 2937 -4375.77 -61.1865 -66.1725 -65.2352 -4437.18 32.4063 -66.6611 35.7383 -3961 ENERGY: 2937 2594.2677 3612.8484 5550.2525 9.5333 -90866.7888 2347.1332 0.0000 0.0000 0.0000 -76752.7538 0.0000 -76752.7538 -76752.7538 0.0000 -4275.2757 -4257.9815 329585.6008 -4275.2757 -4257.9815 PRESSURE: 2938 -4416.67 -60.4277 -63.9981 -60.4277 -4468.8 35.0052 -63.9981 35.0052 -4003.94 GPRESSURE: 2938 -4372.02 -54.9261 -60.982 -58.4576 -4425.61 32.5643 -63.11 34.6143 -3959.68 ENERGY: 2938 2605.8489 3616.0259 5550.2211 9.5061 -90884.7129 2352.2173 0.0000 0.0000 0.0000 -76750.8935 0.0000 -76750.8935 -76750.8935 0.0000 -4296.4709 -4252.4380 329585.6008 -4296.4709 -4252.4380 LINE MINIMIZER BRACKET: DX 0.000488972 0.000977945 DU -1.37306 1.86027 DUDX -4198.2 -1121.47 5111.17 PRESSURE: 2939 -4397.84 -65.2652 -67.3275 -65.2652 -4456.05 33.3636 -67.3275 33.3636 -3982.27 GPRESSURE: 2939 -4375.03 -60.0438 -65.243 -63.9962 -4434.98 32.4429 -66.0395 35.5366 -3960.75 ENERGY: 2939 2596.0840 3613.3528 5550.2416 9.5247 -90870.0875 2348.0242 0.0000 0.0000 0.0000 -76752.8602 0.0000 -76752.8602 -76752.8602 0.0000 -4278.7165 -4256.9209 329585.6008 -4278.7165 -4256.9209 LINE MINIMIZER BRACKET: DX 0.000181357 0.000796588 DU -0.106404 1.96667 DUDX -1121.47 25.2851 5111.17 PRESSURE: 2940 -4397.47 -65.3654 -67.3923 -65.3654 -4455.82 33.3071 -67.3923 33.3071 -3981.81 GPRESSURE: 2940 -4375.11 -60.1503 -65.329 -64.1133 -4435.21 32.4212 -66.0959 35.5381 -3960.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2595.8956 3613.3006 5550.2426 9.5254 -90869.7595 2347.9341 0.0000 0.0000 0.0000 -76752.8611 0.0000 -76752.8611 -76752.8611 0.0000 -4278.3652 -4257.0292 329585.6008 -4278.3652 -4257.0292 LINE MINIMIZER BRACKET: DX 0.000163222 1.81357e-05 DU -0.107338 0.000933591 DUDX -1121.47 -89.5872 25.2851 PRESSURE: 2941 -4397.59 -65.3316 -67.3723 -65.3316 -4455.88 33.3188 -67.3723 33.3188 -3981.95 GPRESSURE: 2941 -4375.08 -60.1145 -65.3023 -64.0738 -4435.13 32.4218 -66.0789 35.5314 -3960.76 ENERGY: 2941 2595.9552 3613.3172 5550.2423 9.5252 -90869.8601 2347.9627 0.0000 0.0000 0.0000 -76752.8575 0.0000 -76752.8575 -76752.8575 0.0000 -4278.4723 -4256.9909 329585.6008 -4278.4723 -4256.9909 LINE MINIMIZER BRACKET: DX 0.000163222 5.75879e-06 DU -0.107338 0.00356345 DUDX -1121.47 -89.5872 -53.0528 PRESSURE: 2942 -4397.47 -65.3654 -67.3923 -65.3654 -4455.82 33.3071 -67.3923 33.3071 -3981.81 GPRESSURE: 2942 -4375.11 -60.1503 -65.329 -64.1133 -4435.21 32.4212 -66.0959 35.5381 -3960.77 ENERGY: 2942 2595.8956 3613.3006 5550.2426 9.5254 -90869.7595 2347.9341 0.0000 0.0000 0.0000 -76752.8611 0.0000 -76752.8611 -76752.8611 0.0000 -4278.3652 -4257.0292 329585.6008 -4278.3652 -4257.0292 LINE MINIMIZER REDUCING GRADIENT FROM 5993.13 TO 5.99313 PRESSURE: 2943 -4390.38 -66.3594 -67.0717 -66.3594 -4455 30.4765 -67.0717 30.4765 -3979.27 GPRESSURE: 2943 -4374.75 -62.7212 -65.8677 -65.7198 -4440.77 30.3338 -66.6711 33.0777 -3962.02 ENERGY: 2943 2594.5525 3613.7006 5550.2159 9.4775 -90872.8417 2349.5722 0.0000 0.0000 0.0000 -76755.3230 0.0000 -76755.3230 -76755.3230 0.0000 -4274.8841 -4259.1824 329585.6008 -4274.8841 -4259.1824 PRESSURE: 2944 -4384.61 -67.4113 -66.6295 -67.4113 -4455.74 27.6453 -66.6295 27.6453 -3977.92 GPRESSURE: 2944 -4374.52 -65.3585 -66.303 -67.3749 -4446.59 28.2332 -67.1288 30.599 -3963.34 ENERGY: 2944 2594.5128 3614.4249 5550.2043 9.4376 -90875.9863 2351.3415 0.0000 0.0000 0.0000 -76756.0652 0.0000 -76756.0652 -76756.0652 0.0000 -4272.7567 -4261.4836 329585.6008 -4272.7567 -4261.4836 PRESSURE: 2945 -4377.13 -69.6554 -65.8446 -69.6554 -4461.15 22.0419 -65.8446 22.0419 -3978.78 GPRESSURE: 2945 -4374.54 -70.7888 -67.3414 -70.8463 -4458.17 24.0572 -68.212 25.6418 -3966.22 ENERGY: 2945 2598.3311 3616.8464 5550.2259 9.3824 -90882.2987 2355.2911 0.0000 0.0000 0.0000 -76752.2218 0.0000 -76752.2218 -76752.2218 0.0000 -4272.3531 -4266.3092 329585.6008 -4272.3531 -4266.3092 LINE MINIMIZER BRACKET: DX 0.00055139 0.00110278 DU -0.742223 3.84346 DUDX -2834.16 326.494 6660.88 PRESSURE: 2946 -4385.1 -67.3006 -66.6718 -67.3006 -4455.57 27.9242 -66.6718 27.9242 -3977.99 GPRESSURE: 2946 -4374.51 -65.09 -66.2568 -67.2042 -4445.97 28.4391 -67.0805 30.8432 -3963.2 ENERGY: 2946 2594.4582 3614.3379 5550.2048 9.4412 -90875.6516 2351.1586 0.0000 0.0000 0.0000 -76756.0509 0.0000 -76756.0509 -76756.0509 0.0000 -4272.8881 -4261.2262 329585.6008 -4272.8881 -4261.2262 LINE MINIMIZER BRACKET: DX 5.5139e-05 0.00110278 DU -0.0143008 3.84346 DUDX 10.4735 326.494 6660.88 PRESSURE: 2947 -4384.61 -67.4113 -66.6295 -67.4113 -4455.74 27.6453 -66.6295 27.6453 -3977.92 GPRESSURE: 2947 -4374.52 -65.3585 -66.303 -67.3749 -4446.59 28.2332 -67.1288 30.599 -3963.34 ENERGY: 2947 2594.5128 3614.4249 5550.2043 9.4376 -90875.9863 2351.3415 0.0000 0.0000 0.0000 -76756.0652 0.0000 -76756.0652 -76756.0652 0.0000 -4272.7567 -4261.4836 329585.6008 -4272.7567 -4261.4836 LINE MINIMIZER REDUCING GRADIENT FROM 5997.95 TO 5.99795 PRESSURE: 2948 -4365.01 -65.4205 -66.0222 -65.4205 -4433.14 29.3717 -66.0222 29.3717 -3958.38 GPRESSURE: 2948 -4368.19 -64.4484 -66.0106 -66.1135 -4436.87 30.5406 -66.9877 32.2474 -3954.84 ENERGY: 2948 2590.2384 3613.8745 5550.1604 9.4326 -90874.6495 2352.5458 0.0000 0.0000 0.0000 -76758.3978 0.0000 -76758.3978 -76758.3978 0.0000 -4252.1758 -4253.2983 329585.6008 -4252.1758 -4253.2983 PRESSURE: 2949 -4346.74 -63.4372 -65.2793 -63.4372 -4412.03 31.177 -65.2793 31.177 -3940.09 GPRESSURE: 2949 -4361.94 -63.5681 -65.6089 -64.8769 -4427.29 32.9116 -66.7269 33.9458 -3946.43 ENERGY: 2949 2587.2003 3613.6419 5550.1321 9.4388 -90873.3335 2353.8864 0.0000 0.0000 0.0000 -76759.0340 0.0000 -76759.0340 -76759.0340 0.0000 -4232.9567 -4245.2244 329585.6008 -4232.9567 -4245.2244 PRESSURE: 2950 -4314.36 -59.3018 -63.8857 -59.3018 -4374.32 34.9003 -63.8857 34.9003 -3907.36 GPRESSURE: 2950 -4349.83 -61.6933 -64.9557 -62.2888 -4408.61 37.6988 -66.3411 37.3897 -3929.99 TIMING: 2950 CPU: 1145.25, 0.382542/step Wall: 1145.25, 0.382542/step, 0.111575 hours remaining, 2553.117188 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 2584.8348 3614.1305 5550.1226 9.4848 -90870.8410 2356.9950 0.0000 0.0000 0.0000 -76755.2733 0.0000 -76755.2733 -76755.2733 0.0000 -4198.6806 -4229.4792 329585.6008 -4198.6806 -4229.4792 LINE MINIMIZER BRACKET: DX 0.000526596 0.00105319 DU -0.636202 3.7607 DUDX -2814.87 377.072 6798.19 PRESSURE: 2951 -4348.88 -63.6884 -65.3635 -63.6884 -4414.49 30.9466 -65.3635 30.9466 -3942.21 GPRESSURE: 2951 -4362.72 -63.6876 -65.6518 -65.0385 -4428.45 32.6139 -66.7539 33.7308 -3947.43 ENERGY: 2951 2587.4969 3613.6529 5550.1346 9.4375 -90873.5061 2353.7196 0.0000 0.0000 0.0000 -76759.0645 0.0000 -76759.0645 -76759.0645 0.0000 -4235.1914 -4246.1995 329585.6008 -4235.1914 -4246.1995 LINE MINIMIZER BRACKET: DX 0.000463966 6.26302e-05 DU -0.666678 0.0304767 DUDX -2814.87 -3.21591 377.072 LINE MINIMIZER REDUCING GRADIENT FROM 5872.01 TO 5.87201 PRESSURE: 2952 -4349.85 -64.4393 -68.0942 -64.4393 -4412.52 33.0652 -68.0942 33.0652 -3935.97 GPRESSURE: 2952 -4364.02 -64.6173 -67.0952 -65.3539 -4426.57 33.0338 -68.992 33.9025 -3942.69 ENERGY: 2952 2586.3451 3613.8068 5550.1547 9.4509 -90876.6982 2355.4281 0.0000 0.0000 0.0000 -76761.5126 0.0000 -76761.5126 -76761.5126 0.0000 -4232.7784 -4244.4282 329585.6008 -4232.7784 -4244.4282 PRESSURE: 2953 -4352.25 -65.2499 -70.8971 -65.2499 -4411.94 35.1625 -70.8971 35.1625 -3930.96 GPRESSURE: 2953 -4365.59 -65.629 -68.6282 -65.7462 -4424.83 33.4198 -71.3159 34.0385 -3938.04 ENERGY: 2953 2586.1854 3614.2476 5550.1894 9.4745 -90879.9983 2357.2609 0.0000 0.0000 0.0000 -76762.6406 0.0000 -76762.6406 -76762.6406 0.0000 -4231.7166 -4242.8192 329585.6008 -4231.7166 -4242.8192 PRESSURE: 2954 -4360.8 -66.8883 -76.2485 -66.8883 -4414.84 39.484 -76.2485 39.484 -3924.69 GPRESSURE: 2954 -4368.91 -67.7546 -71.5024 -66.6307 -4421.59 34.2975 -75.7477 34.3987 -3929.17 ENERGY: 2954 2588.8666 3615.9905 5550.3029 9.5528 -90886.7558 2361.3150 0.0000 0.0000 0.0000 -76760.7280 0.0000 -76760.7280 -76760.7280 0.0000 -4233.4408 -4239.8907 329585.6008 -4233.4408 -4239.8907 LINE MINIMIZER BRACKET: DX 0.000543417 0.00108683 DU -1.12799 1.9126 DUDX -3313.89 -738.478 4477.75 PRESSURE: 2955 -4353.14 -65.469 -71.7284 -65.469 -4412.05 35.7943 -71.7284 35.7943 -3929.67 GPRESSURE: 2955 -4366.01 -65.9142 -69.0854 -65.8469 -4424.34 33.549 -72.0093 34.0906 -3936.65 ENERGY: 2955 2586.3289 3614.4328 5550.2024 9.4835 -90880.9584 2357.8270 0.0000 0.0000 0.0000 -76762.6838 0.0000 -76762.6838 -76762.6838 0.0000 -4231.6188 -4242.3328 329585.6008 -4231.6188 -4242.3328 LINE MINIMIZER BRACKET: DX 0.000160632 0.000926202 DU -0.0431769 1.95577 DUDX -738.478 26.6178 4477.75 PRESSURE: 2956 -4353.04 -65.445 -71.6457 -65.445 -4412.05 35.7331 -71.6457 35.7331 -3929.81 GPRESSURE: 2956 -4365.96 -65.8831 -69.04 -65.8343 -4424.41 33.5376 -71.9397 34.0868 -3936.8 ENERGY: 2956 2586.3106 3614.4131 5550.2011 9.4825 -90880.8718 2357.7699 0.0000 0.0000 0.0000 -76762.6946 0.0000 -76762.6946 -76762.6946 0.0000 -4231.6348 -4242.3924 329585.6008 -4231.6348 -4242.3924 LINE MINIMIZER BRACKET: DX 0.000144569 1.60632e-05 DU -0.0539317 0.0107548 DUDX -738.478 -49.9823 26.6178 PRESSURE: 2957 -4353.05 -65.4482 -71.6504 -65.4482 -4412.06 35.7401 -71.6504 35.7401 -3929.79 GPRESSURE: 2957 -4365.97 -65.8872 -69.0411 -65.8364 -4424.41 33.5395 -71.9429 34.0881 -3936.78 ENERGY: 2957 2586.3124 3614.4151 5550.2012 9.4826 -90880.8810 2357.7756 0.0000 0.0000 0.0000 -76762.6941 0.0000 -76762.6941 -76762.6941 0.0000 -4231.6338 -4242.3869 329585.6008 -4231.6338 -4242.3869 LINE MINIMIZER BRACKET: DX 0.000144569 1.60632e-06 DU -0.0539317 0.000501909 DUDX -738.478 -49.9823 -42.3169 PRESSURE: 2958 -4353.04 -65.445 -71.6457 -65.445 -4412.05 35.7331 -71.6457 35.7331 -3929.81 GPRESSURE: 2958 -4365.96 -65.8831 -69.04 -65.8343 -4424.41 33.5376 -71.9397 34.0868 -3936.8 ENERGY: 2958 2586.3106 3614.4131 5550.2011 9.4825 -90880.8718 2357.7699 0.0000 0.0000 0.0000 -76762.6946 0.0000 -76762.6946 -76762.6946 0.0000 -4231.6348 -4242.3924 329585.6008 -4231.6348 -4242.3924 LINE MINIMIZER REDUCING GRADIENT FROM 5386.52 TO 5.38652 PRESSURE: 2959 -4357.18 -65.3493 -71.9557 -65.3493 -4418.29 35.7103 -71.9557 35.7103 -3935.47 GPRESSURE: 2959 -4361.31 -66.0386 -68.8268 -65.239 -4421.49 33.1328 -72.0576 34.3233 -3935.74 ENERGY: 2959 2589.4559 3614.9057 5550.2286 9.4448 -90888.3608 2359.1813 0.0000 0.0000 0.0000 -76765.1445 0.0000 -76765.1445 -76765.1445 0.0000 -4236.9800 -4239.5168 329585.6008 -4236.9800 -4239.5168 PRESSURE: 2960 -4362.35 -65.3103 -72.2325 -65.3103 -4425.88 35.7798 -72.2325 35.7798 -3942.16 GPRESSURE: 2960 -4356.63 -66.2778 -68.5847 -64.7153 -4418.79 32.7963 -72.1353 34.6361 -3934.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2593.5281 3615.6665 5550.2716 9.4192 -90895.8655 2360.7067 0.0000 0.0000 0.0000 -76766.2733 0.0000 -76766.2733 -76766.2733 0.0000 -4243.4625 -4236.7086 329585.6008 -4243.4625 -4236.7086 PRESSURE: 2961 -4375.86 -65.1798 -72.6941 -65.1798 -4444.32 35.8136 -72.6941 35.8136 -3959 GPRESSURE: 2961 -4347.24 -66.762 -67.999 -63.6666 -4413.27 31.9421 -72.199 35.0805 -3933.03 ENERGY: 2961 2604.4555 3617.9942 5550.4040 9.4048 -90910.8338 2364.1116 0.0000 0.0000 0.0000 -76764.4637 0.0000 -76764.4637 -76764.4637 0.0000 -4259.7270 -4231.1800 329585.6008 -4259.7270 -4231.1800 LINE MINIMIZER BRACKET: DX 0.000563398 0.0011268 DU -1.12881 1.80963 DUDX -3064.73 -737.714 3943.08 PRESSURE: 2962 -4364.2 -65.3282 -72.299 -65.3282 -4428.52 35.8098 -72.299 35.8098 -3944.56 GPRESSURE: 2962 -4355.17 -66.3897 -68.4862 -64.5873 -4417.96 32.6934 -72.1402 34.7342 -3934.46 ENERGY: 2962 2595.0017 3615.9615 5550.2884 9.4137 -90898.2500 2361.2109 0.0000 0.0000 0.0000 -76766.3738 0.0000 -76766.3738 -76766.3738 0.0000 -4245.7604 -4235.8615 329585.6008 -4245.7604 -4235.8615 LINE MINIMIZER BRACKET: DX 0.000177337 0.000949459 DU -0.100438 1.91006 DUDX -737.714 -3.5521 3943.08 LINE MINIMIZER REDUCING GRADIENT FROM 6494.47 TO 6.49447 PRESSURE: 2963 -4368.91 -63.0127 -73.9592 -63.0127 -4429.26 32.1573 -73.9592 32.1573 -3945.42 GPRESSURE: 2963 -4359.3 -63.5625 -70.5526 -61.0777 -4419.07 30.2299 -74.4556 32.1718 -3935.6 ENERGY: 2963 2595.3254 3615.6801 5550.2744 9.4308 -90902.2881 2362.7934 0.0000 0.0000 0.0000 -76768.7839 0.0000 -76768.7839 -76768.7839 0.0000 -4247.8654 -4237.9899 329585.6008 -4247.8654 -4237.9899 PRESSURE: 2964 -4375.01 -60.7341 -75.5641 -60.7341 -4431.56 28.548 -75.5641 28.548 -3947.63 GPRESSURE: 2964 -4363.54 -60.8039 -72.5652 -57.6399 -4420.39 27.7611 -76.7116 29.5961 -3936.84 ENERGY: 2964 2596.9555 3615.7228 5550.2801 9.4606 -90906.3764 2364.5186 0.0000 0.0000 0.0000 -76769.4389 0.0000 -76769.4389 -76769.4389 0.0000 -4251.4002 -4240.2586 329585.6008 -4251.4002 -4240.2586 PRESSURE: 2965 -4391.14 -56.1953 -78.5797 -56.1953 -4440.48 21.237 -78.5797 21.237 -3956.57 GPRESSURE: 2965 -4372.1 -55.4127 -76.4121 -50.8706 -4423.31 22.5832 -81.0162 24.1849 -3940.19 ENERGY: 2965 2604.1325 3616.7795 5550.3500 9.5582 -90914.6921 2368.4124 0.0000 0.0000 0.0000 -76765.4594 0.0000 -76765.4594 -76765.4594 0.0000 -4262.7319 -4245.1982 329585.6008 -4262.7319 -4245.1982 LINE MINIMIZER BRACKET: DX 0.000506299 0.0010126 DU -0.654974 3.97951 DUDX -2994.29 510.408 7547.52 PRESSURE: 2966 -4374.02 -61.064 -75.3377 -61.064 -4431.12 29.0222 -75.3377 29.0222 -3947.19 GPRESSURE: 2966 -4362.89 -61.1995 -72.2805 -58.134 -4420.17 28.0773 -76.3945 29.9273 -3936.62 ENERGY: 2966 2596.6456 3615.6971 5550.2781 9.4556 -90905.7638 2364.2657 0.0000 0.0000 0.0000 -76769.4218 0.0000 -76769.4218 -76769.4218 0.0000 -4250.7769 -4239.8916 329585.6008 -4250.7769 -4239.8916 LINE MINIMIZER BRACKET: DX 7.16217e-05 0.0010126 DU -0.0171511 3.97951 DUDX 14.0738 510.408 7547.52 PRESSURE: 2967 -4375.01 -60.7341 -75.5641 -60.7341 -4431.56 28.548 -75.5641 28.548 -3947.63 GPRESSURE: 2967 -4363.54 -60.8039 -72.5652 -57.6399 -4420.39 27.7611 -76.7116 29.5961 -3936.84 ENERGY: 2967 2596.9555 3615.7228 5550.2801 9.4606 -90906.3764 2364.5186 0.0000 0.0000 0.0000 -76769.4389 0.0000 -76769.4389 -76769.4389 0.0000 -4251.4002 -4240.2586 329585.6008 -4251.4002 -4240.2586 LINE MINIMIZER REDUCING GRADIENT FROM 6028.18 TO 6.02818 PRESSURE: 2968 -4362.7 -62.8329 -73.4509 -62.8329 -4419.98 30.5976 -73.4509 30.5976 -3937.36 GPRESSURE: 2968 -4359.44 -62.3623 -71.0115 -58.2977 -4418.01 30.8715 -74.7518 32.4176 -3933.68 ENERGY: 2968 2593.1519 3613.9298 5550.2034 9.5136 -90904.7704 2366.1241 0.0000 0.0000 0.0000 -76771.8476 0.0000 -76771.8476 -76771.8476 0.0000 -4240.0136 -4237.0426 329585.6008 -4240.0136 -4237.0426 PRESSURE: 2969 -4351.46 -64.9477 -71.2992 -64.9477 -4409.83 32.6093 -71.2992 32.6093 -3928.4 GPRESSURE: 2969 -4355.13 -63.9616 -69.4223 -58.9898 -4415.71 33.904 -72.7512 35.1559 -3930.59 ENERGY: 2969 2590.3419 3612.4128 5550.1417 9.5796 -90903.1156 2367.8732 0.0000 0.0000 0.0000 -76772.7663 0.0000 -76772.7663 -76772.7663 0.0000 -4229.8965 -4233.8069 329585.6008 -4229.8965 -4233.8069 PRESSURE: 2970 -4333.18 -69.3429 -66.9201 -69.3429 -4393.54 36.9222 -66.9201 36.9222 -3914.43 GPRESSURE: 2970 -4346.79 -67.3963 -66.2073 -60.6108 -4411.09 40.0938 -68.6844 40.7334 -3924.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2587.7083 3610.2076 5550.0642 9.7502 -90899.8795 2371.8190 0.0000 0.0000 0.0000 -76770.3303 0.0000 -76770.3303 -76770.3303 0.0000 -4213.7168 -4227.5133 329585.6008 -4213.7168 -4227.5133 LINE MINIMIZER BRACKET: DX 0.000502712 0.00100542 DU -0.918662 2.43601 DUDX -3224.78 -412.162 5255.43 PRESSURE: 2971 -4349.43 -65.4073 -70.8645 -65.4073 -4407.99 33.0593 -70.8645 33.0593 -3926.77 GPRESSURE: 2971 -4354.32 -64.3198 -69.1002 -59.1682 -4415.28 34.5533 -72.3482 35.7421 -3929.98 ENERGY: 2971 2589.8992 3612.1426 5550.1312 9.5943 -90902.8082 2368.2407 0.0000 0.0000 0.0000 -76772.8002 0.0000 -76772.8002 -76772.8002 0.0000 -4228.0598 -4233.1921 329585.6008 -4228.0598 -4233.1921 LINE MINIMIZER BRACKET: DX 0.000100542 0.000904881 DU -0.0339709 2.46998 DUDX -412.162 151.827 5255.43 PRESSURE: 2972 -4349.75 -65.3351 -70.9301 -65.3351 -4408.29 32.9838 -70.9301 32.9838 -3927.01 GPRESSURE: 2972 -4354.45 -64.2642 -69.1479 -59.1394 -4415.37 34.4476 -72.4101 35.6453 -3930.07 ENERGY: 2972 2589.9652 3612.1837 5550.1328 9.5920 -90902.8643 2368.1833 0.0000 0.0000 0.0000 -76772.8071 0.0000 -76772.8071 -76772.8071 0.0000 -4228.3509 -4233.2972 329585.6008 -4228.3509 -4233.2972 LINE MINIMIZER BRACKET: DX 8.49563e-05 1.5586e-05 DU -0.0408781 0.00690715 DUDX -412.162 64.259 151.827 PRESSURE: 2973 -4349.91 -65.2965 -70.9693 -65.2965 -4408.45 32.9346 -70.9693 32.9346 -3927.15 GPRESSURE: 2973 -4354.52 -64.2338 -69.177 -59.1247 -4415.41 34.3827 -72.4463 35.5841 -3930.13 ENERGY: 2973 2590.0016 3612.2063 5550.1337 9.5908 -90902.8920 2368.1521 0.0000 0.0000 0.0000 -76772.8075 0.0000 -76772.8075 -76772.8075 0.0000 -4228.5069 -4233.3513 329585.6008 -4228.5069 -4233.3513 LINE MINIMIZER BRACKET: DX 7.64607e-05 8.49563e-06 DU -0.0412648 0.000386695 DUDX -412.162 16.6449 64.259 PRESSURE: 2974 -4350.07 -65.2631 -71.0034 -65.2631 -4408.6 32.9046 -71.0034 32.9046 -3927.29 GPRESSURE: 2974 -4354.58 -64.2082 -69.2025 -59.1123 -4415.45 34.3379 -72.4778 35.5436 -3930.18 ENERGY: 2974 2590.0346 3612.2266 5550.1345 9.5896 -90902.9211 2368.1241 0.0000 0.0000 0.0000 -76772.8117 0.0000 -76772.8117 -76772.8117 0.0000 -4228.6524 -4233.4050 329585.6008 -4228.6524 -4233.4050 LINE MINIMIZER BRACKET: DX 6.88146e-05 7.64607e-06 DU -0.0453868 0.00412198 DUDX -412.162 -26.376 16.6449 PRESSURE: 2975 -4350.05 -65.2667 -71 -65.2667 -4408.59 32.9078 -71 32.9078 -3927.28 GPRESSURE: 2975 -4354.57 -64.211 -69.2 -59.1138 -4415.45 34.3427 -72.4747 35.5479 -3930.18 ENERGY: 2975 2590.0313 3612.2246 5550.1344 9.5897 -90902.9186 2368.1269 0.0000 0.0000 0.0000 -76772.8116 0.0000 -76772.8116 -76772.8116 0.0000 -4228.6382 -4233.4001 329585.6008 -4228.6382 -4233.4001 LINE MINIMIZER BRACKET: DX 6.88146e-05 7.64607e-07 DU -0.0453868 4.30301e-05 DUDX -412.162 -26.376 -22.0879 PRESSURE: 2976 -4350.07 -65.2631 -71.0034 -65.2631 -4408.6 32.9046 -71.0034 32.9046 -3927.29 GPRESSURE: 2976 -4354.58 -64.2082 -69.2025 -59.1123 -4415.45 34.3379 -72.4778 35.5436 -3930.18 ENERGY: 2976 2590.0346 3612.2266 5550.1345 9.5896 -90902.9211 2368.1241 0.0000 0.0000 0.0000 -76772.8117 0.0000 -76772.8117 -76772.8117 0.0000 -4228.6524 -4233.4050 329585.6008 -4228.6524 -4233.4050 LINE MINIMIZER REDUCING GRADIENT FROM 5400.84 TO 5.40084 PRESSURE: 2977 -4351.42 -64.0302 -70.2326 -64.0302 -4410.85 31.0196 -70.2326 31.0196 -3926.88 GPRESSURE: 2977 -4355.22 -63.0293 -67.8605 -57.4538 -4415.74 32.0833 -71.4059 33.6215 -3929.77 ENERGY: 2977 2589.4606 3611.5463 5550.0967 9.5833 -90905.4844 2369.7911 0.0000 0.0000 0.0000 -76775.0063 0.0000 -76775.0063 -76775.0063 0.0000 -4229.7145 -4233.5785 329585.6008 -4229.7145 -4233.5785 PRESSURE: 2978 -4354.04 -62.7395 -69.5475 -62.7395 -4414.42 29.091 -69.5475 29.091 -3927.63 GPRESSURE: 2978 -4356.09 -61.8224 -66.5955 -55.7645 -4416.26 29.7461 -70.4077 31.614 -3929.47 ENERGY: 2978 2589.9385 3611.1212 5550.0708 9.5851 -90908.1621 2371.5804 0.0000 0.0000 0.0000 -76775.8661 0.0000 -76775.8661 -76775.8661 0.0000 -4232.0292 -4233.9401 329585.6008 -4232.0292 -4233.9401 PRESSURE: 2979 -4362.39 -60.2411 -68.0981 -60.2411 -4424.99 25.2611 -68.0981 25.2611 -3932.59 GPRESSURE: 2979 -4357.68 -59.5708 -63.9592 -52.5398 -4417.41 24.9758 -68.2817 27.489 -3929.25 ENERGY: 2979 2594.0605 3611.0381 5550.0548 9.6126 -90913.5046 2375.5380 0.0000 0.0000 0.0000 -76773.2006 0.0000 -76773.2006 -76773.2006 0.0000 -4239.9885 -4234.7800 329585.6008 -4239.9885 -4234.7800 LINE MINIMIZER BRACKET: DX 0.000549441 0.00109888 DU -0.859748 2.66551 DUDX -2813.43 -216.785 5015.23 PRESSURE: 2980 -4354.68 -62.4951 -69.4009 -62.4951 -4415.24 28.7164 -69.4009 28.7164 -3927.93 GPRESSURE: 2980 -4356.24 -61.5992 -66.3324 -55.4416 -4416.34 29.2864 -70.1952 31.218 -3929.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2590.1606 3611.0669 5550.0671 9.5864 -90908.6911 2371.9532 0.0000 0.0000 0.0000 -76775.8571 0.0000 -76775.8571 -76775.8571 0.0000 -4232.6185 -4234.0101 329585.6008 -4232.6185 -4234.0101 LINE MINIMIZER BRACKET: DX 0.000549441 0.000109888 DU -0.859748 0.00893215 DUDX -2813.43 -216.785 303.925 PRESSURE: 2981 -4354.28 -62.6537 -69.494 -62.6537 -4414.71 28.9548 -69.494 28.9548 -3927.75 GPRESSURE: 2981 -4356.15 -61.7437 -66.4981 -55.6508 -4416.29 29.5789 -70.3303 31.4704 -3929.48 ENERGY: 2981 2590.0144 3611.1003 5550.0694 9.5855 -90908.3611 2371.7154 0.0000 0.0000 0.0000 -76775.8762 0.0000 -76775.8762 -76775.8762 0.0000 -4232.2461 -4233.9733 329585.6008 -4232.2461 -4233.9733 LINE MINIMIZER BRACKET: DX 3.99607e-05 6.99274e-05 DU -0.010114 0.0190461 DUDX -216.785 -27.4507 303.925 PRESSURE: 2982 -4354.32 -62.6375 -69.4841 -62.6375 -4414.77 28.9343 -69.4841 28.9343 -3927.77 GPRESSURE: 2982 -4356.16 -61.7281 -66.4818 -55.6294 -4416.29 29.5528 -70.316 31.4479 -3929.48 ENERGY: 2982 2590.0282 3611.0967 5550.0691 9.5856 -90908.3943 2371.7391 0.0000 0.0000 0.0000 -76775.8755 0.0000 -76775.8755 -76775.8755 0.0000 -4232.2829 -4233.9772 329585.6008 -4232.2829 -4233.9772 LINE MINIMIZER BRACKET: DX 3.99607e-05 6.99274e-06 DU -0.010114 0.000625939 DUDX -216.785 -27.4507 5.67613 PRESSURE: 2983 -4354.28 -62.6523 -69.4917 -62.6523 -4414.72 28.9518 -69.4917 28.9518 -3927.75 GPRESSURE: 2983 -4356.15 -61.7425 -66.4951 -55.6488 -4416.29 29.5752 -70.3275 31.4671 -3929.48 ENERGY: 2983 2590.0160 3611.0999 5550.0694 9.5855 -90908.3641 2371.7181 0.0000 0.0000 0.0000 -76775.8752 0.0000 -76775.8752 -76775.8752 0.0000 -4232.2494 -4233.9728 329585.6008 -4232.2494 -4233.9728 LINE MINIMIZER BRACKET: DX 3.99607e-05 8.2058e-07 DU -0.010114 0.000929095 DUDX -216.785 -27.4507 -23.5647 PRESSURE: 2984 -4354.28 -62.6537 -69.494 -62.6537 -4414.71 28.9548 -69.494 28.9548 -3927.75 GPRESSURE: 2984 -4356.15 -61.7437 -66.4981 -55.6508 -4416.29 29.5789 -70.3303 31.4704 -3929.48 ENERGY: 2984 2590.0144 3611.1003 5550.0694 9.5855 -90908.3611 2371.7154 0.0000 0.0000 0.0000 -76775.8762 0.0000 -76775.8762 -76775.8762 0.0000 -4232.2461 -4233.9733 329585.6008 -4232.2461 -4233.9733 LINE MINIMIZER REDUCING GRADIENT FROM 5750.79 TO 5.75079 PRESSURE: 2985 -4359.69 -64.5815 -69.3236 -64.5815 -4423.55 30.4235 -69.3236 30.4235 -3937.66 GPRESSURE: 2985 -4354.34 -64.543 -66.409 -58.0803 -4414.77 31.3293 -70.4133 32.7909 -3930.85 ENERGY: 2985 2592.9024 3611.5086 5550.1046 9.5375 -90915.8533 2373.6521 0.0000 0.0000 0.0000 -76778.1483 0.0000 -76778.1483 -76778.1483 0.0000 -4240.3025 -4233.3201 329585.6008 -4240.3025 -4233.3201 PRESSURE: 2986 -4366.36 -66.5392 -69.0198 -66.5392 -4433.58 31.8874 -69.0198 31.8874 -3948.93 GPRESSURE: 2986 -4352.66 -67.3959 -66.165 -60.5606 -4413.27 33.0431 -70.3454 34.0717 -3932.5 ENERGY: 2986 2596.8472 3612.1861 5550.1561 9.5051 -90923.4168 2375.7196 0.0000 0.0000 0.0000 -76779.0028 0.0000 -76779.0028 -76779.0028 0.0000 -4249.6206 -4232.8095 329585.6008 -4249.6206 -4232.8095 PRESSURE: 2987 -4383.33 -70.2697 -68.5208 -70.2697 -4457.18 34.8063 -68.5208 34.8063 -3975.14 GPRESSURE: 2987 -4349.55 -72.9846 -65.7475 -65.4058 -4410.4 36.3402 -70.2454 36.4951 -3936.21 ENERGY: 2987 2607.9166 3614.3489 5550.3081 9.4868 -90938.6320 2380.2616 0.0000 0.0000 0.0000 -76776.3101 0.0000 -76776.3101 -76776.3101 0.0000 -4271.8836 -4232.0553 329585.6008 -4271.8836 -4232.0553 LINE MINIMIZER BRACKET: DX 0.000526587 0.00105317 DU -0.854523 2.69269 DUDX -2974.16 -188.435 5421.53 PRESSURE: 2988 -4367.82 -66.92 -68.9589 -66.92 -4435.71 32.2266 -68.9589 32.2266 -3951.33 GPRESSURE: 2988 -4352.32 -67.958 -66.1162 -61.0493 -4412.97 33.4295 -70.3275 34.3705 -3932.85 ENERGY: 2988 2597.7631 3612.3539 5550.1683 9.5005 -90924.9256 2376.1491 0.0000 0.0000 0.0000 -76778.9907 0.0000 -76778.9907 -76778.9907 0.0000 -4251.6209 -4232.7108 329585.6008 -4251.6209 -4232.7108 LINE MINIMIZER BRACKET: DX 0.000526587 0.000105317 DU -0.854523 0.0120955 DUDX -2974.16 -188.435 370.049 PRESSURE: 2989 -4366.79 -66.6563 -69.0093 -66.6563 -4434.21 31.9966 -69.0093 31.9966 -3949.67 GPRESSURE: 2989 -4352.53 -67.5688 -66.1581 -60.7125 -4413.15 33.1673 -70.3478 34.1684 -3932.61 ENERGY: 2989 2597.1272 3612.2370 5550.1598 9.5036 -90923.8723 2375.8525 0.0000 0.0000 0.0000 -76778.9922 0.0000 -76778.9922 -76778.9922 0.0000 -4250.2216 -4232.7632 329585.6008 -4250.2216 -4232.7632 LINE MINIMIZER BRACKET: DX 0.000526587 3.27177e-05 DU -0.854523 0.01056 DUDX -2974.16 -188.435 -15.0314 PRESSURE: 2990 -4366.36 -66.5392 -69.0198 -66.5392 -4433.58 31.8874 -69.0198 31.8874 -3948.93 GPRESSURE: 2990 -4352.66 -67.3959 -66.165 -60.5606 -4413.27 33.0431 -70.3454 34.0717 -3932.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2596.8472 3612.1861 5550.1561 9.5051 -90923.4168 2375.7196 0.0000 0.0000 0.0000 -76779.0028 0.0000 -76779.0028 -76779.0028 0.0000 -4249.6206 -4232.8095 329585.6008 -4249.6206 -4232.8095 LINE MINIMIZER REDUCING GRADIENT FROM 5609.33 TO 5.60933 PRESSURE: 2991 -4364.08 -64.2652 -67.2763 -64.2652 -4429.33 30.4537 -67.2763 30.4537 -3953.5 GPRESSURE: 2991 -4351.41 -66.5248 -65.4276 -59.178 -4408.76 32.5872 -68.6857 32.9476 -3934.48 ENERGY: 2991 2597.1004 3612.4860 5550.1652 9.5071 -90928.2135 2377.5631 0.0000 0.0000 0.0000 -76781.3917 0.0000 -76781.3917 -76781.3917 0.0000 -4248.9714 -4231.5491 329585.6008 -4248.9714 -4231.5491 PRESSURE: 2992 -4362.81 -61.9952 -65.5722 -61.9952 -4426.18 29.0388 -65.5722 29.0388 -3959.28 GPRESSURE: 2992 -4350.07 -65.6873 -64.7171 -57.8237 -4404.25 32.1167 -67.0585 31.8173 -3936.59 ENERGY: 2992 2598.3067 3613.0223 5550.1894 9.5213 -90932.9970 2379.5331 0.0000 0.0000 0.0000 -76782.4243 0.0000 -76782.4243 -76782.4243 0.0000 -4249.4232 -4230.3031 329585.6008 -4249.4232 -4230.3031 PRESSURE: 2993 -4363.51 -57.4473 -62.0728 -57.4473 -4423.37 26.2647 -62.0728 26.2647 -3974.11 GPRESSURE: 2993 -4347.41 -64.0889 -63.1844 -55.1718 -4395.4 31.176 -63.6743 29.535 -3940.88 ENERGY: 2993 2603.5758 3614.8045 5550.2835 9.5861 -90942.5611 2383.8651 0.0000 0.0000 0.0000 -76780.4460 0.0000 -76780.4460 -76780.4460 0.0000 -4253.6612 -4227.8976 329585.6008 -4253.6612 -4227.8976 LINE MINIMIZER BRACKET: DX 0.000536142 0.00107228 DU -1.03256 1.97823 DUDX -3149.63 -686.494 4260.7 PRESSURE: 2994 -4362.65 -61.3753 -65.0931 -61.3753 -4425.57 28.6691 -65.0931 28.6691 -3961.04 GPRESSURE: 2994 -4349.71 -65.4612 -64.5067 -57.4515 -4403.08 32.0037 -66.5942 31.518 -3937.18 ENERGY: 2994 2598.7980 3613.2084 5550.1986 9.5272 -90934.3102 2380.0895 0.0000 0.0000 0.0000 -76782.4885 0.0000 -76782.4885 -76782.4885 0.0000 -4249.7565 -4229.9901 329585.6008 -4249.7565 -4229.9901 LINE MINIMIZER BRACKET: DX 0.000145399 0.000926885 DU -0.0642046 2.04243 DUDX -686.494 -17.7367 4260.7 PRESSURE: 2995 -4362.57 -60.9472 -64.7639 -60.9472 -4425.19 28.4152 -64.7639 28.4152 -3962.18 GPRESSURE: 2995 -4349.46 -65.2865 -64.3471 -57.1861 -4402.3 31.9084 -66.2793 31.3116 -3937.51 ENERGY: 2995 2599.1477 3613.3362 5550.2050 9.5315 -90935.1187 2380.4492 0.0000 0.0000 0.0000 -76782.4490 0.0000 -76782.4490 -76782.4490 0.0000 -4249.9779 -4229.7569 329585.6008 -4249.9779 -4229.7569 LINE MINIMIZER BRACKET: DX 0.000145399 9.26885e-05 DU -0.0642046 0.0394555 DUDX -686.494 -17.7367 408.972 PRESSURE: 2996 -4362.64 -61.3284 -65.0592 -61.3284 -4425.54 28.648 -65.0592 28.648 -3961.17 GPRESSURE: 2996 -4349.68 -65.4397 -64.4892 -57.4206 -4403.01 31.9985 -66.5618 31.5021 -3937.23 ENERGY: 2996 2598.8317 3613.2209 5550.1992 9.5276 -90934.3947 2380.1253 0.0000 0.0000 0.0000 -76782.4900 0.0000 -76782.4900 -76782.4900 0.0000 -4249.7815 -4229.9715 329585.6008 -4249.7815 -4229.9715 LINE MINIMIZER BRACKET: DX 9.26885e-06 8.34196e-05 DU -0.0015125 0.040968 DUDX -17.7367 24.9844 408.972 PRESSURE: 2997 -4362.64 -61.3325 -65.0639 -61.3325 -4425.54 28.6523 -65.0639 28.6523 -3961.16 GPRESSURE: 2997 -4349.69 -65.4414 -64.4919 -57.4229 -4403.02 32.0014 -66.5665 31.5058 -3937.22 ENERGY: 2997 2598.8283 3613.2196 5550.1991 9.5276 -90934.3884 2380.1217 0.0000 0.0000 0.0000 -76782.4920 0.0000 -76782.4920 -76782.4920 0.0000 -4249.7814 -4229.9758 329585.6008 -4249.7814 -4229.9758 LINE MINIMIZER BRACKET: DX 8.34196e-06 9.26885e-07 DU -0.00347689 0.00196439 DUDX -17.7367 20.7285 24.9844 PRESSURE: 2998 -4362.64 -61.3357 -65.0668 -61.3357 -4425.55 28.653 -65.0668 28.653 -3961.14 GPRESSURE: 2998 -4349.69 -65.4423 -64.4933 -57.4247 -4403.02 32.0006 -66.5691 31.506 -3937.21 ENERGY: 2998 2598.8253 3613.2185 5550.1991 9.5275 -90934.3789 2380.1185 0.0000 0.0000 0.0000 -76782.4899 0.0000 -76782.4899 -76782.4899 0.0000 -4249.7769 -4229.9752 329585.6008 -4249.7769 -4229.9752 LINE MINIMIZER BRACKET: DX 8.34196e-07 9.26885e-07 DU -0.00202151 0.00196439 DUDX 16.8967 20.7285 24.9844 PRESSURE: 2999 -4362.64 -61.3325 -65.0639 -61.3325 -4425.54 28.6523 -65.0639 28.6523 -3961.16 GPRESSURE: 2999 -4349.69 -65.4414 -64.4919 -57.4229 -4403.02 32.0014 -66.5665 31.5058 -3937.22 ENERGY: 2999 2598.8283 3613.2196 5550.1991 9.5276 -90934.3884 2380.1217 0.0000 0.0000 0.0000 -76782.4920 0.0000 -76782.4920 -76782.4920 0.0000 -4249.7814 -4229.9758 329585.6008 -4249.7814 -4229.9758 LINE MINIMIZER REDUCING GRADIENT FROM 6022.64 TO 6.02264 PRESSURE: 3000 -4353.78 -63.3116 -66.0394 -63.3116 -4411.5 28.42 -66.0394 28.42 -3942.35 GPRESSURE: 3000 -4350.34 -68.0683 -65.5313 -59.4295 -4401.18 30.3347 -68.0241 29.7107 -3928.9 TIMING: 3000 CPU: 1164.37, 0.382319/step Wall: 1164.37, 0.382319/step, 0.1062 hours remaining, 2553.117188 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 2595.4150 3612.8176 5550.1700 9.5267 -90934.8890 2382.1636 0.0000 0.0000 0.0000 -76784.7961 0.0000 -76784.7961 -76784.7961 0.0000 -4235.8772 -4226.8086 329585.6008 -4235.8772 -4226.8086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 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 -4346.22 -65.2405 -66.953 -65.2405 -4398.7 28.2711 -66.953 28.2711 -3924.95 GPRESSURE: 3001 -4351.09 -70.6689 -66.4993 -61.4055 -4399.38 28.7229 -69.403 27.9584 -3920.84 ENERGY: 3001 2593.0233 3612.6545 5550.1512 9.5314 -90935.4683 2384.3519 0.0000 0.0000 0.0000 -76785.7561 0.0000 -76785.7561 -76785.7561 0.0000 -4223.2913 -4223.7706 329585.6008 -4223.2913 -4223.7706 PRESSURE: 3002 -4334.68 -69.3607 -68.6773 -69.3607 -4377.1 27.9249 -68.6773 27.9249 -3894.01 GPRESSURE: 3002 -4352.54 -76.1886 -68.3123 -65.6626 -4396.15 25.3413 -72.0174 24.2896 -3905.09 ENERGY: 3002 2591.3091 3613.0438 5550.1443 9.5576 -90936.7537 2389.1836 0.0000 0.0000 0.0000 -76783.5153 0.0000 -76783.5153 -76783.5153 0.0000 -4201.9316 -4217.9243 329585.6008 -4201.9316 -4217.9243 LINE MINIMIZER BRACKET: DX 0.00050385 0.0010077 DU -0.960005 2.24078 DUDX -3257.88 -485.975 5092.05 PRESSURE: 3003 -4344.87 -65.6494 -67.1802 -65.6494 -4396.35 28.2476 -67.1802 28.2476 -3921.63 GPRESSURE: 3003 -4351.26 -71.2146 -66.7396 -61.8238 -4399.08 28.402 -69.721 27.6087 -3919.24 ENERGY: 3003 2592.6676 3612.6506 5550.1487 9.5330 -90935.6087 2384.8075 0.0000 0.0000 0.0000 -76785.8015 0.0000 -76785.8015 -76785.8015 0.0000 -4220.9498 -4223.1946 329585.6008 -4220.9498 -4223.1946 LINE MINIMIZER BRACKET: DX 0.00010077 0.000906931 DU -0.0454466 2.28623 DUDX -485.975 69.7861 5092.05 PRESSURE: 3004 -4345.01 -65.6178 -67.1526 -65.6178 -4396.57 28.247 -67.1526 28.247 -3921.95 GPRESSURE: 3004 -4351.25 -71.169 -66.7113 -61.7913 -4399.1 28.4309 -69.6846 27.6405 -3919.4 ENERGY: 3004 2592.7013 3612.6505 5550.1489 9.5328 -90935.5908 2384.7616 0.0000 0.0000 0.0000 -76785.7957 0.0000 -76785.7957 -76785.7957 0.0000 -4221.1772 -4223.2475 329585.6008 -4221.1772 -4223.2475 LINE MINIMIZER BRACKET: DX 1.0077e-05 0.000906931 DU -0.00582118 2.28623 DUDX 14.1749 69.7861 5092.05 PRESSURE: 3005 -4344.87 -65.6494 -67.1802 -65.6494 -4396.35 28.2476 -67.1802 28.2476 -3921.63 GPRESSURE: 3005 -4351.26 -71.2146 -66.7396 -61.8238 -4399.08 28.402 -69.721 27.6087 -3919.24 ENERGY: 3005 2592.6676 3612.6506 5550.1487 9.5330 -90935.6087 2384.8075 0.0000 0.0000 0.0000 -76785.8015 0.0000 -76785.8015 -76785.8015 0.0000 -4220.9498 -4223.1946 329585.6008 -4220.9498 -4223.1946 LINE MINIMIZER REDUCING GRADIENT FROM 6011.07 TO 6.01107 PRESSURE: 3006 -4332.14 -67.0149 -67.4661 -67.0149 -4384.05 31.6553 -67.4661 31.6553 -3911.58 GPRESSURE: 3006 -4342.87 -72.5939 -66.8458 -62.9435 -4393.65 30.6244 -70.1844 29.7774 -3915.57 ENERGY: 3006 2590.7528 3612.4414 5550.0919 9.5061 -90937.7264 2386.8580 0.0000 0.0000 0.0000 -76788.0763 0.0000 -76788.0763 -76788.0763 0.0000 -4209.2579 -4217.3640 329585.6008 -4209.2579 -4217.3640 PRESSURE: 3007 -4320.64 -68.3924 -67.7596 -68.3924 -4373.15 35.0895 -67.7596 35.0895 -3902.93 GPRESSURE: 3007 -4334.47 -73.9866 -66.956 -64.0756 -4388.4 32.8334 -70.6477 31.9289 -3912.1 ENERGY: 3007 2589.9333 3612.4857 5550.0501 9.4925 -90939.9208 2389.0554 0.0000 0.0000 0.0000 -76788.9037 0.0000 -76788.9037 -76788.9037 0.0000 -4198.9068 -4211.6567 329585.6008 -4198.9068 -4211.6567 PRESSURE: 3008 -4301.13 -71.1747 -68.3175 -71.1747 -4354.99 41.7756 -68.3175 41.7756 -3889.36 GPRESSURE: 3008 -4317.46 -76.8387 -67.1334 -66.3677 -4377.87 36.9616 -71.5207 35.9297 -3905.35 ENERGY: 3008 2591.5916 3613.3353 5550.0119 9.5059 -90944.2093 2393.9076 0.0000 0.0000 0.0000 -76785.8568 0.0000 -76785.8568 -76785.8568 0.0000 -4181.8261 -4200.2256 329585.6008 -4181.8261 -4200.2256 LINE MINIMIZER BRACKET: DX 0.000499566 0.000999132 DU -0.827413 3.04687 DUDX -3029.19 -35.57 6000.34 PRESSURE: 3009 -4318.43 -68.6329 -67.7971 -68.6329 -4371.12 35.7801 -67.7971 35.7801 -3901.34 GPRESSURE: 3009 -4332.74 -74.2314 -66.9549 -64.2671 -4387.34 33.2725 -70.7171 32.3573 -3911.4 ENERGY: 3009 2589.9011 3612.5250 5550.0435 9.4914 -90940.3391 2389.5129 0.0000 0.0000 0.0000 -76788.8651 0.0000 -76788.8651 -76788.8651 0.0000 -4196.9623 -4210.4951 329585.6008 -4196.9623 -4210.4951 LINE MINIMIZER BRACKET: DX 0.000499566 9.99132e-05 DU -0.827413 0.0385635 DUDX -3029.19 -35.57 564.917 PRESSURE: 3010 -4320.41 -68.4196 -67.7666 -68.4196 -4372.95 35.1545 -67.7666 35.1545 -3902.78 GPRESSURE: 3010 -4334.3 -74.0144 -66.9594 -64.0975 -4388.29 32.8722 -70.6584 31.9674 -3912.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2589.9281 3612.4892 5550.0494 9.4924 -90939.9646 2389.1009 0.0000 0.0000 0.0000 -76788.9045 0.0000 -76788.9045 -76788.9045 0.0000 -4198.7123 -4211.5424 329585.6008 -4198.7123 -4211.5424 LINE MINIMIZER BRACKET: DX 9.99132e-06 8.99219e-05 DU -0.000786373 0.0393499 DUDX -35.57 24.3998 564.917 PRESSURE: 3011 -4320.44 -68.4151 -67.7655 -68.4151 -4372.97 35.1468 -67.7655 35.1468 -3902.79 GPRESSURE: 3011 -4334.32 -74.0098 -66.9589 -64.0934 -4388.3 32.8676 -70.6569 31.9628 -3912.05 ENERGY: 3011 2589.9287 3612.4888 5550.0495 9.4924 -90939.9594 2389.0955 0.0000 0.0000 0.0000 -76788.9045 0.0000 -76788.9045 -76788.9045 0.0000 -4198.7354 -4211.5559 329585.6008 -4198.7354 -4211.5559 LINE MINIMIZER BRACKET: DX 1.18222e-06 8.99219e-05 DU -1.76747e-05 0.0393499 DUDX 17.2886 24.3998 564.917 PRESSURE: 3012 -4320.41 -68.4196 -67.7666 -68.4196 -4372.95 35.1545 -67.7666 35.1545 -3902.78 GPRESSURE: 3012 -4334.3 -74.0144 -66.9594 -64.0975 -4388.29 32.8722 -70.6584 31.9674 -3912.04 ENERGY: 3012 2589.9281 3612.4892 5550.0494 9.4924 -90939.9646 2389.1009 0.0000 0.0000 0.0000 -76788.9045 0.0000 -76788.9045 -76788.9045 0.0000 -4198.7123 -4211.5424 329585.6008 -4198.7123 -4211.5424 LINE MINIMIZER REDUCING GRADIENT FROM 5269.41 TO 5.26941 PRESSURE: 3013 -4328.24 -66.8095 -68.0648 -66.8095 -4382.33 31.6886 -68.0648 31.6886 -3907.35 GPRESSURE: 3013 -4336.45 -71.9185 -67.3756 -62.4487 -4390.83 30.7377 -70.4611 29.7357 -3910.36 ENERGY: 3013 2592.0167 3613.4638 5550.0073 9.5015 -90947.2974 2391.2623 0.0000 0.0000 0.0000 -76791.0459 0.0000 -76791.0459 -76791.0459 0.0000 -4205.9703 -4212.5495 329585.6008 -4205.9703 -4212.5495 PRESSURE: 3014 -4337.11 -65.2762 -68.4033 -65.2762 -4392.7 28.231 -68.4033 28.231 -3913.1 GPRESSURE: 3014 -4338.56 -69.9037 -67.8177 -60.8739 -4393.3 28.5788 -70.2951 27.4671 -3908.83 ENERGY: 3014 2595.0258 3614.6902 5549.9792 9.5222 -90954.6109 2393.5485 0.0000 0.0000 0.0000 -76791.8449 0.0000 -76791.8449 -76791.8449 0.0000 -4214.3069 -4213.5628 329585.6008 -4214.3069 -4213.5628 PRESSURE: 3015 -4358.63 -62.2846 -69.1586 -62.2846 -4417.27 21.5213 -69.1586 21.5213 -3928.03 GPRESSURE: 3015 -4343.21 -65.9367 -68.7373 -57.7791 -4398.81 24.359 -69.973 23.0277 -3906.07 ENERGY: 3015 2603.8122 3617.8998 5549.9653 9.5986 -90969.5556 2398.5083 0.0000 0.0000 0.0000 -76789.7713 0.0000 -76789.7713 -76789.7713 0.0000 -4234.6463 -4216.0294 329585.6008 -4234.6463 -4216.0294 LINE MINIMIZER BRACKET: DX 0.00053115 0.0010623 DU -0.799073 2.07361 DUDX -2835.65 -393.878 4522.11 PRESSURE: 3016 -4339.06 -64.9744 -68.4627 -64.9744 -4394.97 27.5489 -68.4627 27.5489 -3914.38 GPRESSURE: 3016 -4339.02 -69.5037 -67.8972 -60.5643 -4393.85 28.1527 -70.2493 27.0196 -3908.52 ENERGY: 3016 2595.7383 3614.9658 5549.9753 9.5277 -90956.0989 2394.0210 0.0000 0.0000 0.0000 -76791.8708 0.0000 -76791.8708 -76791.8708 0.0000 -4216.1357 -4213.7961 329585.6008 -4216.1357 -4213.7961 LINE MINIMIZER BRACKET: DX 0.00010623 0.00095607 DU -0.0258793 2.09949 DUDX -393.878 95.5471 4522.11 PRESSURE: 3017 -4338.8 -65.0127 -68.4641 -65.0127 -4394.64 27.6498 -68.4641 27.6498 -3914.19 GPRESSURE: 3017 -4338.96 -69.556 -67.8961 -60.6043 -4393.76 28.218 -70.2653 27.0871 -3908.56 ENERGY: 3017 2595.6357 3614.9263 5549.9758 9.5269 -90955.8888 2393.9541 0.0000 0.0000 0.0000 -76791.8699 0.0000 -76791.8699 -76791.8699 0.0000 -4215.8749 -4213.7623 329585.6008 -4215.8749 -4213.7623 LINE MINIMIZER BRACKET: DX 1.49633e-05 0.00095607 DU -0.000910773 2.09949 DUDX 26.598 95.5471 4522.11 PRESSURE: 3018 -4339.06 -64.9744 -68.4627 -64.9744 -4394.97 27.5489 -68.4627 27.5489 -3914.38 GPRESSURE: 3018 -4339.02 -69.5037 -67.8972 -60.5643 -4393.85 28.1527 -70.2493 27.0196 -3908.52 ENERGY: 3018 2595.7383 3614.9658 5549.9753 9.5277 -90956.0989 2394.0210 0.0000 0.0000 0.0000 -76791.8708 0.0000 -76791.8708 -76791.8708 0.0000 -4216.1357 -4213.7961 329585.6008 -4216.1357 -4213.7961 LINE MINIMIZER REDUCING GRADIENT FROM 5449.28 TO 5.44928 PRESSURE: 3019 -4339.48 -66.1702 -69.5663 -66.1702 -4395.54 30.1617 -69.5663 30.1617 -3909.75 GPRESSURE: 3019 -4335.24 -70.2407 -68.8387 -61.791 -4390 30.9661 -70.7722 30.0711 -3901.21 ENERGY: 3019 2596.7852 3614.8527 5549.9749 9.5345 -90961.2955 2396.1155 0.0000 0.0000 0.0000 -76794.0325 0.0000 -76794.0325 -76794.0325 0.0000 -4214.9207 -4208.8142 329585.6008 -4214.9207 -4208.8142 PRESSURE: 3020 -4341.11 -67.2727 -70.6245 -67.2727 -4397.22 32.7502 -70.6245 32.7502 -3906.44 GPRESSURE: 3020 -4331.54 -70.8922 -69.7317 -62.925 -4386.14 33.7257 -71.2434 33.0521 -3894.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2598.8187 3614.9791 5549.9894 9.5536 -90966.5446 2398.3356 0.0000 0.0000 0.0000 -76794.8681 0.0000 -76794.8681 -76794.8681 0.0000 -4214.9247 -4203.9320 329585.6008 -4214.9247 -4203.9320 PRESSURE: 3021 -4347.61 -69.6106 -72.5559 -69.6106 -4404.02 37.9196 -72.5559 37.9196 -3903.35 GPRESSURE: 3021 -4323.89 -72.3246 -71.2977 -65.3171 -4378.52 39.1066 -71.969 38.8817 -3880.2 ENERGY: 3021 2605.8467 3615.9495 5550.0620 9.6286 -90976.9817 2403.1645 0.0000 0.0000 0.0000 -76792.3304 0.0000 -76792.3304 -76792.3304 0.0000 -4218.3247 -4194.2023 329585.6008 -4218.3247 -4194.2023 LINE MINIMIZER BRACKET: DX 0.00051356 0.00102712 DU -0.835591 2.53772 DUDX -2828.92 -204.347 5068.04 PRESSURE: 3022 -4341.57 -67.4941 -70.8293 -67.4941 -4397.7 33.298 -70.8293 33.298 -3905.98 GPRESSURE: 3022 -4330.79 -71.0246 -69.8995 -63.1511 -4385.37 34.302 -71.3313 33.673 -3892.77 ENERGY: 3022 2599.3438 3615.0331 5549.9940 9.5589 -90967.6094 2398.7950 0.0000 0.0000 0.0000 -76794.8846 0.0000 -76794.8846 -76794.8846 0.0000 -4215.0817 -4202.9760 329585.6008 -4215.0817 -4202.9760 LINE MINIMIZER BRACKET: DX 0.000102712 0.000924408 DU -0.0164803 2.5542 DUDX -204.347 321.077 5068.04 PRESSURE: 3023 -4341.39 -67.428 -70.7693 -67.428 -4397.55 33.1148 -70.7693 33.1148 -3906.13 GPRESSURE: 3023 -4331.02 -70.9884 -69.8538 -63.0835 -4385.63 34.1078 -71.3105 33.4657 -3893.23 ENERGY: 3023 2599.1644 3615.0140 5549.9924 9.5571 -90967.2546 2398.6412 0.0000 0.0000 0.0000 -76794.8855 0.0000 -76794.8855 -76794.8855 0.0000 -4215.0245 -4203.2941 329585.6008 -4215.0245 -4203.2941 LINE MINIMIZER BRACKET: DX 6.84685e-05 3.42435e-05 DU -0.0173375 0.000857165 DUDX -204.347 145.969 321.077 PRESSURE: 3024 -4341.34 -67.3977 -70.7419 -67.3977 -4397.49 33.0555 -70.7419 33.0555 -3906.19 GPRESSURE: 3024 -4331.12 -70.9683 -69.8305 -63.0525 -4385.73 34.045 -71.2977 33.3973 -3893.39 ENERGY: 3024 2599.0999 3615.0073 5549.9918 9.5564 -90967.1274 2398.5852 0.0000 0.0000 0.0000 -76794.8867 0.0000 -76794.8867 -76794.8867 0.0000 -4215.0078 -4203.4139 329585.6008 -4215.0078 -4203.4139 LINE MINIMIZER BRACKET: DX 5.59502e-05 1.25183e-05 DU -0.0186133 0.00127584 DUDX -204.347 81.9116 145.969 PRESSURE: 3025 -4341.33 -67.386 -70.7247 -67.386 -4397.46 33.0287 -70.7247 33.0287 -3906.22 GPRESSURE: 3025 -4331.17 -70.9617 -69.815 -63.0411 -4385.77 34.0167 -71.287 33.3663 -3893.47 ENERGY: 3025 2599.0712 3615.0044 5549.9916 9.5561 -90967.0713 2398.5602 0.0000 0.0000 0.0000 -76794.8878 0.0000 -76794.8878 -76794.8878 0.0000 -4215.0014 -4203.4687 329585.6008 -4215.0014 -4203.4687 LINE MINIMIZER BRACKET: DX 5.03552e-05 5.59502e-06 DU -0.0196734 0.00106004 DUDX -204.347 53.2982 81.9116 PRESSURE: 3026 -4341.3 -67.3797 -70.7162 -67.3797 -4397.44 33.0005 -70.7162 33.0005 -3906.24 GPRESSURE: 3026 -4331.21 -70.96 -69.8082 -63.0347 -4385.81 33.9872 -71.2843 33.3347 -3893.53 ENERGY: 3026 2599.0456 3615.0017 5549.9914 9.5559 -90967.0179 2398.5377 0.0000 0.0000 0.0000 -76794.8857 0.0000 -76794.8857 -76794.8857 0.0000 -4214.9924 -4203.5141 329585.6008 -4214.9924 -4203.5141 LINE MINIMIZER BRACKET: DX 5.03552e-06 5.59502e-06 DU -0.00212335 0.00106004 DUDX 27.5075 53.2982 81.9116 PRESSURE: 3027 -4341.33 -67.386 -70.7247 -67.386 -4397.46 33.0287 -70.7247 33.0287 -3906.22 GPRESSURE: 3027 -4331.17 -70.9617 -69.815 -63.0411 -4385.77 34.0167 -71.287 33.3663 -3893.47 ENERGY: 3027 2599.0712 3615.0044 5549.9916 9.5561 -90967.0713 2398.5602 0.0000 0.0000 0.0000 -76794.8878 0.0000 -76794.8878 -76794.8878 0.0000 -4215.0014 -4203.4687 329585.6008 -4215.0014 -4203.4687 LINE MINIMIZER REDUCING GRADIENT FROM 6254.05 TO 6.25405 PRESSURE: 3028 -4340.03 -67.4225 -68.3955 -67.4225 -4389.08 32.1611 -68.3955 32.1611 -3902.64 GPRESSURE: 3028 -4332.45 -71.2451 -67.7606 -63.4036 -4381.94 32.3678 -68.4002 31.8711 -3895.6 ENERGY: 3028 2596.9348 3613.9491 5549.9996 9.5364 -90968.4520 2400.8960 0.0000 0.0000 0.0000 -76797.1360 0.0000 -76797.1360 -76797.1360 0.0000 -4210.5819 -4203.3289 329585.6008 -4210.5819 -4203.3289 PRESSURE: 3029 -4340.18 -67.6141 -65.9951 -67.6141 -4382.18 31.4448 -65.9951 31.4448 -3900.45 GPRESSURE: 3029 -4333.86 -71.6481 -65.6226 -63.906 -4378.34 30.8114 -65.4192 30.4697 -3897.86 ENERGY: 3029 2595.7789 3613.1501 5550.0252 9.5322 -90969.9381 2403.3680 0.0000 0.0000 0.0000 -76798.0837 0.0000 -76798.0837 -76798.0837 0.0000 -4207.6058 -4203.3509 329585.6008 -4207.6058 -4203.3509 PRESSURE: 3030 -4344.67 -68.0002 -61.1912 -68.0002 -4372.38 29.9156 -61.1912 29.9156 -3900.42 GPRESSURE: 3030 -4336.84 -72.404 -61.3077 -64.8391 -4371.28 27.4411 -59.4117 27.3911 -3903 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2596.4142 3612.3216 5550.1275 9.5707 -90973.1001 2408.7337 0.0000 0.0000 0.0000 -76795.9324 0.0000 -76795.9324 -76795.9324 0.0000 -4205.8243 -4203.7076 329585.6008 -4205.8243 -4203.7076 LINE MINIMIZER BRACKET: DX 0.000478576 0.000957152 DU -0.947718 2.15131 DUDX -3396.78 -532.619 5230.65 PRESSURE: 3031 -4340.39 -67.6339 -65.5327 -67.6339 -4381.01 31.2764 -65.5327 31.2764 -3900.22 GPRESSURE: 3031 -4334.16 -71.7109 -65.2141 -63.9845 -4377.67 30.4711 -64.8394 30.1537 -3898.38 ENERGY: 3031 2595.6655 3613.0210 5550.0324 9.5333 -90970.2693 2403.8790 0.0000 0.0000 0.0000 -76798.1381 0.0000 -76798.1381 -76798.1381 0.0000 -4207.2084 -4203.3997 329585.6008 -4207.2084 -4203.3997 LINE MINIMIZER BRACKET: DX 9.57152e-05 0.000861437 DU -0.0543821 2.20569 DUDX -532.619 41.2083 5230.65 PRESSURE: 3032 -4340.37 -67.633 -65.5793 -67.633 -4381.13 31.2901 -65.5793 31.2901 -3900.25 GPRESSURE: 3032 -4334.13 -71.7057 -65.2554 -63.9779 -4377.74 30.5015 -64.8981 30.182 -3898.33 ENERGY: 3032 2595.6751 3613.0335 5550.0316 9.5331 -90970.2407 2403.8277 0.0000 0.0000 0.0000 -76798.1398 0.0000 -76798.1398 -76798.1398 0.0000 -4207.2511 -4203.4001 329585.6008 -4207.2511 -4203.4001 LINE MINIMIZER BRACKET: DX 8.61437e-05 9.57152e-06 DU -0.05605 0.00166792 DUDX -532.619 -16.2496 41.2083 PRESSURE: 3033 -4340.38 -67.6354 -65.5753 -67.6354 -4381.12 31.2882 -65.5753 31.2882 -3900.25 GPRESSURE: 3033 -4334.14 -71.7085 -65.2518 -63.9811 -4377.74 30.4981 -64.8929 30.1787 -3898.34 ENERGY: 3033 2595.6741 3613.0322 5550.0317 9.5331 -90970.2460 2403.8328 0.0000 0.0000 0.0000 -76798.1420 0.0000 -76798.1420 -76798.1420 0.0000 -4207.2497 -4203.4031 329585.6008 -4207.2497 -4203.4031 LINE MINIMIZER BRACKET: DX 9.57152e-07 8.61437e-06 DU -0.00227763 0.00394555 DUDX -16.2496 -10.505 41.2083 PRESSURE: 3034 -4340.38 -67.6355 -65.5709 -67.6355 -4381.11 31.2851 -65.5709 31.2851 -3900.24 GPRESSURE: 3034 -4334.14 -71.709 -65.2478 -63.9817 -4377.73 30.4935 -64.8875 30.174 -3898.34 ENERGY: 3034 2595.6732 3613.0311 5550.0318 9.5331 -90970.2469 2403.8374 0.0000 0.0000 0.0000 -76798.1402 0.0000 -76798.1402 -76798.1402 0.0000 -4207.2438 -4203.4009 329585.6008 -4207.2438 -4203.4009 LINE MINIMIZER BRACKET: DX 9.57152e-07 8.61437e-07 DU -0.00227763 0.00180889 DUDX -16.2496 -10.505 -5.34163 PRESSURE: 3035 -4340.38 -67.6354 -65.5753 -67.6354 -4381.12 31.2882 -65.5753 31.2882 -3900.25 GPRESSURE: 3035 -4334.14 -71.7085 -65.2518 -63.9811 -4377.74 30.4981 -64.8929 30.1787 -3898.34 ENERGY: 3035 2595.6741 3613.0322 5550.0317 9.5331 -90970.2460 2403.8328 0.0000 0.0000 0.0000 -76798.1420 0.0000 -76798.1420 -76798.1420 0.0000 -4207.2497 -4203.4031 329585.6008 -4207.2497 -4203.4031 LINE MINIMIZER REDUCING GRADIENT FROM 5272.55 TO 5.27255 PRESSURE: 3036 -4334.36 -67.0867 -65.5092 -67.0867 -4375.32 31.7064 -65.5092 31.7064 -3893.38 GPRESSURE: 3036 -4331.57 -71.1473 -65.7129 -63.0671 -4376.05 31.226 -64.5376 30.3577 -3894.98 ENERGY: 3036 2593.8755 3611.8768 5549.9857 9.4509 -90971.3619 2405.8040 0.0000 0.0000 0.0000 -76800.3690 0.0000 -76800.3690 -76800.3690 0.0000 -4201.0178 -4200.8664 329585.6008 -4201.0178 -4200.8664 PRESSURE: 3037 -4329.35 -66.4783 -65.4496 -66.4783 -4370.76 32.1166 -65.4496 32.1166 -3887.66 GPRESSURE: 3037 -4328.89 -70.5055 -66.1714 -62.068 -4374.53 31.8804 -64.1808 30.4604 -3891.72 ENERGY: 3037 2592.8388 3610.9339 5549.9529 9.3804 -90972.5001 2407.8816 0.0000 0.0000 0.0000 -76801.5125 0.0000 -76801.5125 -76801.5125 0.0000 -4195.9267 -4198.3818 329585.6008 -4195.9267 -4198.3818 PRESSURE: 3038 -4323 -65.3828 -65.4223 -65.3828 -4364.95 33.1387 -65.4223 33.1387 -3879.69 GPRESSURE: 3038 -4323.81 -69.2857 -67.148 -60.1442 -4371.55 33.2364 -63.5186 30.6961 -3885.46 ENERGY: 3038 2593.0594 3609.6859 5549.9274 9.2743 -90974.8898 2412.3650 0.0000 0.0000 0.0000 -76800.5777 0.0000 -76800.5777 -76800.5777 0.0000 -4189.2132 -4193.6077 329585.6008 -4189.2132 -4193.6077 LINE MINIMIZER BRACKET: DX 0.000520881 0.00104176 DU -1.14347 0.934789 DUDX -3213.35 -1146.95 3015.53 PRESSURE: 3039 -4327.09 -66.1734 -65.5076 -66.1734 -4368.64 32.4212 -65.5076 32.4212 -3884.95 GPRESSURE: 3039 -4327.43 -70.1739 -66.5144 -61.5419 -4373.64 32.3007 -64.0653 30.5708 -3889.92 ENERGY: 3039 2592.5914 3610.4980 5549.9404 9.3459 -90973.1384 2409.0947 0.0000 0.0000 0.0000 -76801.6681 0.0000 -76801.6681 -76801.6681 0.0000 -4193.5573 -4196.9969 329585.6008 -4193.5573 -4196.9969 LINE MINIMIZER BRACKET: DX 0.000292244 0.000749519 DU -0.155603 1.09039 DUDX -1146.95 16.1135 3015.53 PRESSURE: 3040 -4327.29 -66.215 -65.5025 -66.215 -4368.85 32.3862 -65.5025 32.3862 -3885.19 GPRESSURE: 3040 -4327.58 -70.2186 -66.4812 -61.6061 -4373.75 32.2549 -64.079 30.5554 -3890.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2592.6053 3610.5386 5549.9414 9.3492 -90973.0756 2408.9718 0.0000 0.0000 0.0000 -76801.6693 0.0000 -76801.6693 -76801.6693 0.0000 -4193.7797 -4197.1364 329585.6008 -4193.7797 -4197.1364 LINE MINIMIZER BRACKET: DX 0.00026302 2.92244e-05 DU -0.156761 0.00115857 DUDX -1146.95 -100.337 16.1135 PRESSURE: 3041 -4327.22 -66.2069 -65.5039 -66.2069 -4368.78 32.3997 -65.5039 32.3997 -3885.1 GPRESSURE: 3041 -4327.53 -70.2087 -66.4929 -61.5889 -4373.71 32.272 -64.0737 30.5617 -3890.02 ENERGY: 3041 2592.6001 3610.5239 5549.9410 9.3480 -90973.0996 2409.0158 0.0000 0.0000 0.0000 -76801.6708 0.0000 -76801.6708 -76801.6708 0.0000 -4193.7013 -4197.0879 329585.6008 -4193.7013 -4197.0879 LINE MINIMIZER BRACKET: DX 1.04739e-05 1.87505e-05 DU -0.00153525 0.00269382 DUDX -100.337 -58.6154 16.1135 PRESSURE: 3042 -4327.2 -66.2023 -65.505 -66.2023 -4368.76 32.4018 -65.505 32.4018 -3885.08 GPRESSURE: 3042 -4327.51 -70.2038 -66.4967 -61.5822 -4373.7 32.2749 -64.073 30.5619 -3890.01 ENERGY: 3042 2592.5987 3610.5202 5549.9409 9.3477 -90973.1035 2409.0272 0.0000 0.0000 0.0000 -76801.6688 0.0000 -76801.6688 -76801.6688 0.0000 -4193.6784 -4197.0726 329585.6008 -4193.6784 -4197.0726 LINE MINIMIZER BRACKET: DX 1.04739e-05 2.71667e-06 DU -0.00153525 0.00202587 DUDX -100.337 -58.6154 -47.7882 PRESSURE: 3043 -4327.22 -66.2069 -65.5039 -66.2069 -4368.78 32.3997 -65.5039 32.3997 -3885.1 GPRESSURE: 3043 -4327.53 -70.2087 -66.4929 -61.5889 -4373.71 32.272 -64.0737 30.5617 -3890.02 ENERGY: 3043 2592.6001 3610.5239 5549.9410 9.3480 -90973.0996 2409.0158 0.0000 0.0000 0.0000 -76801.6708 0.0000 -76801.6708 -76801.6708 0.0000 -4193.7013 -4197.0879 329585.6008 -4193.7013 -4197.0879 LINE MINIMIZER REDUCING GRADIENT FROM 5457.39 TO 5.45739 PRESSURE: 3044 -4331 -67.1764 -66.435 -67.1764 -4374.21 33.2299 -66.435 33.2299 -3891 GPRESSURE: 3044 -4327.61 -71.2601 -68.1377 -61.9159 -4373.39 34.0232 -65.17 31.8821 -3889.01 ENERGY: 3044 2594.5408 3610.5008 5549.8558 9.3020 -90978.8178 2410.8241 0.0000 0.0000 0.0000 -76803.7944 0.0000 -76803.7944 -76803.7944 0.0000 -4198.7381 -4196.6678 329585.6008 -4198.7381 -4196.6678 PRESSURE: 3045 -4336.03 -68.238 -67.3672 -68.238 -4381 34.1323 -67.3672 34.1323 -3898.19 GPRESSURE: 3045 -4327.78 -72.3944 -69.78 -62.3153 -4373.3 35.7933 -66.2513 33.2068 -3888.18 ENERGY: 3045 2597.4563 3610.7204 5549.7821 9.2659 -90984.6369 2412.7360 0.0000 0.0000 0.0000 -76804.6761 0.0000 -76804.6761 -76804.6761 0.0000 -4205.0728 -4196.4187 329585.6008 -4205.0728 -4196.4187 PRESSURE: 3046 -4349.57 -70.4531 -69.2022 -70.4531 -4398.18 36.0052 -69.2022 36.0052 -3915.89 GPRESSURE: 3046 -4328.15 -74.7213 -72.9813 -63.186 -4373.37 39.2406 -68.3403 35.7586 -3886.53 ENERGY: 3046 2606.2200 3611.8880 5549.6700 9.2233 -90996.2235 2416.8794 0.0000 0.0000 0.0000 -76802.3429 0.0000 -76802.3429 -76802.3429 0.0000 -4221.2135 -4196.0172 329585.6008 -4221.2135 -4196.0172 LINE MINIMIZER BRACKET: DX 0.000508951 0.0010179 DU -0.881703 2.33325 DUDX -2884.65 -304.96 4886.83 PRESSURE: 3047 -4337.13 -68.4393 -67.5561 -68.4393 -4382.49 34.3125 -67.5561 34.3125 -3899.79 GPRESSURE: 3047 -4327.77 -72.6105 -70.1066 -62.3836 -4373.28 36.141 -66.4683 33.4651 -3888.04 ENERGY: 3047 2598.1565 3610.7935 5549.7688 9.2599 -90985.7928 2413.1310 0.0000 0.0000 0.0000 -76804.6832 0.0000 -76804.6832 -76804.6832 0.0000 -4206.4719 -4196.3649 329585.6008 -4206.4719 -4196.3649 LINE MINIMIZER BRACKET: DX 0.00010179 0.000916112 DU -0.00704982 2.3403 DUDX -304.96 212.331 4886.83 PRESSURE: 3048 -4336.68 -68.3558 -67.4892 -68.3558 -4381.91 34.2417 -67.4892 34.2417 -3899.18 GPRESSURE: 3048 -4327.74 -72.5218 -69.9878 -62.3506 -4373.28 36.0073 -66.3914 33.3649 -3888.09 ENERGY: 3048 2597.8879 3610.7648 5549.7738 9.2621 -90985.3467 2412.9815 0.0000 0.0000 0.0000 -76804.6765 0.0000 -76804.6765 -76804.6765 0.0000 -4205.9267 -4196.3727 329585.6008 -4205.9267 -4196.3727 LINE MINIMIZER BRACKET: DX 3.83772e-05 0.000916112 DU -0.00668977 2.3403 DUDX 17.258 212.331 4886.83 PRESSURE: 3049 -4337.13 -68.4393 -67.5561 -68.4393 -4382.49 34.3125 -67.5561 34.3125 -3899.79 GPRESSURE: 3049 -4327.77 -72.6105 -70.1066 -62.3836 -4373.28 36.141 -66.4683 33.4651 -3888.04 ENERGY: 3049 2598.1565 3610.7935 5549.7688 9.2599 -90985.7928 2413.1310 0.0000 0.0000 0.0000 -76804.6832 0.0000 -76804.6832 -76804.6832 0.0000 -4206.4719 -4196.3649 329585.6008 -4206.4719 -4196.3649 LINE MINIMIZER REDUCING GRADIENT FROM 6195.39 TO 6.19539 PRESSURE: 3050 -4342.36 -67.715 -64.6503 -67.715 -4385.11 30.847 -64.6503 30.847 -3904.59 GPRESSURE: 3050 -4329.41 -72.8112 -68.9699 -62.1158 -4371.77 32.9968 -64.7069 30.0514 -3887.27 TIMING: 3050 CPU: 1183.53, 0.383276/step Wall: 1183.53, 0.383276/step, 0.101142 hours remaining, 2553.117188 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 2599.8251 3610.8818 5549.6432 9.2972 -90991.7342 2415.2523 0.0000 0.0000 0.0000 -76806.8345 0.0000 -76806.8345 -76806.8345 0.0000 -4210.6868 -4196.1500 329585.6008 -4210.6868 -4196.1500 PRESSURE: 3051 -4349.04 -67.0111 -61.7005 -67.0111 -4389.03 27.4057 -61.7005 27.4057 -3910.87 GPRESSURE: 3051 -4331.1 -73.0232 -67.7575 -61.8636 -4370.23 29.8106 -62.8639 26.582 -3886.68 ENERGY: 3051 2602.5449 3611.2395 5549.5337 9.3509 -90997.6812 2417.4920 0.0000 0.0000 0.0000 -76807.5201 0.0000 -76807.5201 -76807.5201 0.0000 -4216.3117 -4196.0018 329585.6008 -4216.3117 -4196.0018 PRESSURE: 3052 -4366.65 -65.5858 -55.9261 -65.5858 -4401.29 20.7882 -55.9261 20.7882 -3927.52 GPRESSURE: 3052 -4334.57 -73.4073 -65.3646 -61.3245 -4367.55 23.4608 -59.2142 19.6643 -3885.66 ENERGY: 3052 2611.1456 3612.7642 5549.3633 9.5074 -91009.6202 2422.3377 0.0000 0.0000 0.0000 -76804.5019 0.0000 -76804.5019 -76804.5019 0.0000 -4231.8167 -4195.9266 329585.6008 -4231.8167 -4195.9266 LINE MINIMIZER BRACKET: DX 0.000463081 0.000926162 DU -0.685615 3.0182 DUDX -3106.07 -7.14718 6230.91 PRESSURE: 3053 -4350.52 -66.8721 -61.1273 -66.8721 -4389.97 26.7216 -61.1273 26.7216 -3912.3 GPRESSURE: 3053 -4331.42 -73.0623 -67.5308 -61.8163 -4369.92 29.1626 -62.5087 25.8809 -3886.57 ENERGY: 3053 2603.2151 3611.3434 5549.5138 9.3636 -90998.8634 2417.9544 0.0000 0.0000 0.0000 -76807.4731 0.0000 -76807.4731 -76807.4731 0.0000 -4217.5965 -4195.9710 329585.6008 -4217.5965 -4195.9710 LINE MINIMIZER BRACKET: DX 0.000463081 9.26162e-05 DU -0.685615 0.0470038 DUDX -3106.07 -7.14718 613.55 PRESSURE: 3054 -4349.19 -66.9984 -61.6413 -66.9984 -4389.12 27.3349 -61.6413 27.3349 -3911.01 GPRESSURE: 3054 -4331.14 -73.0281 -67.7337 -61.86 -4370.19 29.7434 -62.8264 26.5105 -3886.67 ENERGY: 3054 2602.6100 3611.2494 5549.5317 9.3521 -90997.8001 2417.5380 0.0000 0.0000 0.0000 -76807.5189 0.0000 -76807.5189 -76807.5189 0.0000 -4216.4385 -4195.9994 329585.6008 -4216.4385 -4195.9994 LINE MINIMIZER BRACKET: DX 0.000463081 9.26162e-06 DU -0.685615 0.00129562 DUDX -3106.07 -7.14718 54.8846 PRESSURE: 3055 -4349.05 -67.0082 -61.6947 -67.0082 -4389.04 27.3972 -61.6947 27.3972 -3910.88 GPRESSURE: 3055 -4331.11 -73.0221 -67.7554 -61.8616 -4370.22 29.8024 -62.8604 26.5734 -3886.67 ENERGY: 3055 2602.5514 3611.2405 5549.5335 9.3510 -90997.6925 2417.4966 0.0000 0.0000 0.0000 -76807.5195 0.0000 -76807.5195 -76807.5195 0.0000 -4216.3238 -4196.0010 329585.6008 -4216.3238 -4196.0010 LINE MINIMIZER BRACKET: DX 0.000463081 9.26162e-07 DU -0.685615 0.000626962 DUDX -3106.07 -7.14718 -0.948913 PRESSURE: 3056 -4349.04 -67.0111 -61.7005 -67.0111 -4389.03 27.4057 -61.7005 27.4057 -3910.87 GPRESSURE: 3056 -4331.1 -73.0232 -67.7575 -61.8636 -4370.23 29.8106 -62.8639 26.582 -3886.68 ENERGY: 3056 2602.5449 3611.2395 5549.5337 9.3509 -90997.6812 2417.4920 0.0000 0.0000 0.0000 -76807.5201 0.0000 -76807.5201 -76807.5201 0.0000 -4216.3117 -4196.0018 329585.6008 -4216.3117 -4196.0018 LINE MINIMIZER REDUCING GRADIENT FROM 5451.09 TO 5.45109 PRESSURE: 3057 -4337.64 -65.4779 -62.3459 -65.4779 -4379.06 28.4637 -62.3459 28.4637 -3900.38 GPRESSURE: 3057 -4325.41 -72.0131 -69.4301 -61.0994 -4368.19 30.0018 -64.0482 26.6073 -3882.89 ENERGY: 3057 2600.0099 3610.6089 5549.4459 9.4448 -90998.2506 2419.1543 0.0000 0.0000 0.0000 -76809.5868 0.0000 -76809.5868 -76809.5868 0.0000 -4205.6926 -4192.1619 329585.6008 -4205.6926 -4192.1619 PRESSURE: 3058 -4327.53 -64.0028 -63.0947 -64.0028 -4370.43 29.6405 -63.0947 29.6405 -3891.04 GPRESSURE: 3058 -4319.83 -71.0486 -71.1767 -60.3773 -4366.33 30.2486 -65.3085 26.6751 -3879.14 ENERGY: 3058 2598.3112 3610.1851 5549.3718 9.5517 -90998.8882 2420.9189 0.0000 0.0000 0.0000 -76810.5495 0.0000 -76810.5495 -76810.5495 0.0000 -4196.3362 -4188.4352 329585.6008 -4196.3362 -4188.4352 PRESSURE: 3059 -4311.15 -61.1715 -64.5229 -61.1715 -4356.92 32.171 -64.5229 32.171 -3876.36 GPRESSURE: 3059 -4308.99 -69.1854 -74.5222 -59.0122 -4362.88 30.737 -67.6573 26.7799 -3872.26 ENERGY: 3059 2597.4268 3609.9578 5549.2649 9.8042 -91000.4284 2424.7650 0.0000 0.0000 0.0000 -76809.2097 0.0000 -76809.2097 -76809.2097 0.0000 -4181.4763 -4181.3799 329585.6008 -4181.4763 -4181.3799 LINE MINIMIZER BRACKET: DX 0.000501375 0.00100275 DU -0.962706 1.33981 DUDX -3186.07 -915.115 3655.98 PRESSURE: 3060 -4323.72 -63.4464 -63.4283 -63.4464 -4367.27 30.1246 -63.4283 30.1246 -3887.67 GPRESSURE: 3060 -4317.52 -70.6947 -71.9083 -60.1224 -4365.6 30.3392 -65.8369 26.6889 -3877.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2597.8598 3610.0719 5549.3456 9.5989 -90999.1630 2421.6661 0.0000 0.0000 0.0000 -76810.6208 0.0000 -76810.6208 -76810.6208 0.0000 -4192.8890 -4186.9493 329585.6008 -4192.8890 -4186.9493 LINE MINIMIZER BRACKET: DX 0.000203805 0.000798946 DU -0.0712719 1.41108 DUDX -915.115 10.449 3655.98 PRESSURE: 3061 -4324.07 -63.5213 -63.4002 -63.5213 -4367.57 30.0769 -63.4002 30.0769 -3888.01 GPRESSURE: 3061 -4317.73 -70.7489 -71.8399 -60.1671 -4365.66 30.3316 -65.7896 26.6875 -3877.88 ENERGY: 3061 2597.8988 3610.0817 5549.3481 9.5941 -90999.1284 2421.5906 0.0000 0.0000 0.0000 -76810.6152 0.0000 -76810.6152 -76810.6152 0.0000 -4193.2166 -4187.0894 329585.6008 -4193.2166 -4187.0894 LINE MINIMIZER BRACKET: DX 2.03805e-05 0.000798946 DU -0.00550466 1.41108 DUDX -82.126 10.449 3655.98 PRESSURE: 3062 -4323.75 -63.455 -63.4292 -63.455 -4367.3 30.1205 -63.4292 30.1205 -3887.7 GPRESSURE: 3062 -4317.54 -70.701 -71.9054 -60.128 -4365.6 30.3393 -65.836 26.689 -3877.74 ENERGY: 3062 2597.8637 3610.0728 5549.3458 9.5984 -90999.1557 2421.6585 0.0000 0.0000 0.0000 -76810.6164 0.0000 -76810.6164 -76810.6164 0.0000 -4192.9171 -4186.9587 329585.6008 -4192.9171 -4186.9587 LINE MINIMIZER BRACKET: DX 2.03805e-06 0.000798946 DU -0.00435062 1.41108 DUDX 1.18722 10.449 3655.98 PRESSURE: 3063 -4323.72 -63.4464 -63.4283 -63.4464 -4367.27 30.1246 -63.4283 30.1246 -3887.67 GPRESSURE: 3063 -4317.52 -70.6947 -71.9083 -60.1224 -4365.6 30.3392 -65.8369 26.6889 -3877.73 ENERGY: 3063 2597.8598 3610.0719 5549.3456 9.5989 -90999.1630 2421.6661 0.0000 0.0000 0.0000 -76810.6208 0.0000 -76810.6208 -76810.6208 0.0000 -4192.8890 -4186.9493 329585.6008 -4192.8890 -4186.9493 LINE MINIMIZER REDUCING GRADIENT FROM 5877.71 TO 5.87771 PRESSURE: 3064 -4315.17 -65.5991 -64.0131 -65.5991 -4358.64 32.4957 -64.0131 32.4957 -3879.03 GPRESSURE: 3064 -4316.18 -71.9654 -72.0844 -62.0899 -4363.62 32.0927 -65.0974 29.11 -3874.77 ENERGY: 3064 2595.5267 3610.1156 5549.2977 9.6263 -91000.3713 2422.9573 0.0000 0.0000 0.0000 -76812.8477 0.0000 -76812.8477 -76812.8477 0.0000 -4184.2792 -4184.8565 329585.6008 -4184.2792 -4184.8565 PRESSURE: 3065 -4307.78 -67.7365 -64.6409 -67.7365 -4351.38 34.9482 -64.6409 34.9482 -3871.82 GPRESSURE: 3065 -4314.76 -73.2034 -72.2673 -64.0295 -4361.79 33.8699 -64.3567 31.5494 -3872.04 ENERGY: 3065 2594.0464 3610.3914 5549.2628 9.6633 -91001.6406 2424.3652 0.0000 0.0000 0.0000 -76813.9116 0.0000 -76813.9116 -76813.9116 0.0000 -4176.9941 -4182.8605 329585.6008 -4176.9941 -4182.8605 PRESSURE: 3066 -4296.65 -72.1426 -65.8439 -72.1426 -4340.91 39.752 -65.8439 39.752 -3861.26 GPRESSURE: 3066 -4311.87 -75.7791 -72.4742 -68.0245 -4358.47 37.1572 -62.7003 36.1548 -3866.79 ENERGY: 3066 2593.6578 3611.6395 5549.2316 9.7659 -91004.2602 2427.5428 0.0000 0.0000 0.0000 -76812.4226 0.0000 -76812.4226 -76812.4226 0.0000 -4166.2724 -4179.0419 329585.6008 -4166.2724 -4179.0419 LINE MINIMIZER BRACKET: DX 0.000477715 0.000955431 DU -1.06389 1.489 DUDX -3403.11 -917.915 4104.2 PRESSURE: 3067 -4305.38 -68.5107 -64.8633 -68.5107 -4349.06 35.849 -64.8633 35.849 -3869.47 GPRESSURE: 3067 -4314.25 -73.6426 -72.3165 -64.7293 -4361.16 34.5034 -64.0614 32.4312 -3871.04 ENERGY: 3067 2593.7149 3610.5526 5549.2531 9.6795 -91002.1300 2424.9172 0.0000 0.0000 0.0000 -76814.0127 0.0000 -76814.0127 -76814.0127 0.0000 -4174.6339 -4182.1505 329585.6008 -4174.6339 -4182.1505 LINE MINIMIZER BRACKET: DX 0.000177074 0.000778357 DU -0.101126 1.59013 DUDX -917.915 7.42347 4104.2 PRESSURE: 3068 -4305.59 -68.4448 -64.8335 -68.4448 -4349.27 35.7602 -64.8335 35.7602 -3869.68 GPRESSURE: 3068 -4314.29 -73.6104 -72.3042 -64.6703 -4361.21 34.4411 -64.0827 32.3451 -3871.12 ENERGY: 3068 2593.7427 3610.5350 5549.2540 9.6778 -91002.0687 2424.8613 0.0000 0.0000 0.0000 -76813.9979 0.0000 -76813.9979 -76813.9979 0.0000 -4174.8477 -4182.2068 329585.6008 -4174.8477 -4182.2068 LINE MINIMIZER BRACKET: DX 1.77074e-05 0.000778357 DU -0.0148225 1.59013 DUDX -85.176 7.42347 4104.2 PRESSURE: 3069 -4305.4 -68.5083 -64.8585 -68.5083 -4349.09 35.8406 -64.8585 35.8406 -3869.5 GPRESSURE: 3069 -4314.26 -73.6438 -72.3131 -64.7275 -4361.18 34.4979 -64.0615 32.423 -3871.05 ENERGY: 3069 2593.7176 3610.5508 5549.2532 9.6793 -91002.1303 2424.9116 0.0000 0.0000 0.0000 -76814.0178 0.0000 -76814.0178 -76814.0178 0.0000 -4174.6628 -4182.1638 329585.6008 -4174.6628 -4182.1638 LINE MINIMIZER BRACKET: DX 1.59367e-05 1.77074e-06 DU -0.019859 0.00503652 DUDX -85.176 -1.81137 7.42347 LINE MINIMIZER REDUCING GRADIENT FROM 6171.33 TO 6.17133 PRESSURE: 3070 -4305.82 -67.1581 -64.4598 -67.1581 -4348.48 35.0169 -64.4598 35.0169 -3867.1 GPRESSURE: 3070 -4313.42 -71.7219 -71.6915 -64.1143 -4357.57 32.9539 -62.7508 32.0737 -3867.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2594.7817 3611.1733 5549.2226 9.6376 -91007.4687 2426.4093 0.0000 0.0000 0.0000 -76816.2441 0.0000 -76816.2441 -76816.2441 0.0000 -4173.8034 -4179.3522 329585.6008 -4173.8034 -4179.3522 PRESSURE: 3071 -4307.47 -65.7388 -64.0275 -65.7388 -4349.07 34.1447 -64.0275 34.1447 -3865.97 GPRESSURE: 3071 -4312.53 -69.7242 -70.9835 -63.4278 -4353.85 31.2989 -61.3421 31.6139 -3863.1 ENERGY: 3071 2596.8226 3612.0577 5549.2097 9.6159 -91012.7304 2428.0392 0.0000 0.0000 0.0000 -76816.9854 0.0000 -76816.9854 -76816.9854 0.0000 -4174.1680 -4176.4910 329585.6008 -4174.1680 -4176.4910 PRESSURE: 3072 -4314.91 -62.9027 -63.3808 -62.9027 -4354.69 32.8149 -63.3808 32.8149 -3867.9 GPRESSURE: 3072 -4311.08 -65.7136 -69.6199 -62.0654 -4346.95 28.2424 -58.552 30.914 -3855.56 ENERGY: 3072 2603.8478 3614.6123 5549.2362 9.6324 -91023.5378 2431.7099 0.0000 0.0000 0.0000 -76814.4991 0.0000 -76814.4991 -76814.4991 0.0000 -4179.1620 -4171.1989 329585.6008 -4179.1620 -4171.1989 LINE MINIMIZER BRACKET: DX 0.000464237 0.000928474 DU -0.741279 2.48631 DUDX -3231.4 -278.384 5684.18 PRESSURE: 3073 -4308.02 -65.4708 -63.9248 -65.4708 -4349.38 33.9913 -63.9248 33.9913 -3865.91 GPRESSURE: 3073 -4312.42 -69.3404 -70.8188 -63.3075 -4353.14 30.9845 -61.0333 31.5342 -3862.33 ENERGY: 3073 2597.3482 3612.2660 5549.2092 9.6139 -91013.8167 2428.3814 0.0000 0.0000 0.0000 -76816.9980 0.0000 -76816.9980 -76816.9980 0.0000 -4174.4380 -4175.9637 329585.6008 -4174.4380 -4175.9637 LINE MINIMIZER BRACKET: DX 9.28474e-05 0.000835627 DU -0.012624 2.49894 DUDX -278.384 313.926 5684.18 PRESSURE: 3074 -4307.81 -65.5786 -63.9559 -65.5786 -4349.27 34.0432 -63.9559 34.0432 -3865.93 GPRESSURE: 3074 -4312.45 -69.4883 -70.8724 -63.3633 -4353.39 31.0939 -61.1368 31.5617 -3862.6 ENERGY: 3074 2597.1604 3612.1921 5549.2093 9.6145 -91013.4383 2428.2614 0.0000 0.0000 0.0000 -76817.0006 0.0000 -76817.0006 -76817.0006 0.0000 -4174.3386 -4176.1483 329585.6008 -4174.3386 -4176.1483 LINE MINIMIZER BRACKET: DX 6.04538e-05 3.23937e-05 DU -0.0152722 0.00264823 DUDX -278.384 107.269 313.926 PRESSURE: 3075 -4307.76 -65.6116 -63.9639 -65.6116 -4349.25 34.0594 -63.9639 34.0594 -3865.94 GPRESSURE: 3075 -4312.47 -69.5323 -70.8869 -63.3818 -4353.47 31.1258 -61.1646 31.5706 -3862.68 ENERGY: 3075 2597.1090 3612.1718 5549.2093 9.6147 -91013.3379 2428.2281 0.0000 0.0000 0.0000 -76817.0050 0.0000 -76817.0050 -76817.0050 0.0000 -4174.3177 -4176.2050 329585.6008 -4174.3177 -4176.2050 LINE MINIMIZER BRACKET: DX 5.14445e-05 9.00928e-06 DU -0.0196152 0.00434302 DUDX -278.384 49.8538 107.269 PRESSURE: 3076 -4307.74 -65.6187 -63.9681 -65.6187 -4349.22 34.0696 -63.9681 34.0696 -3865.95 GPRESSURE: 3076 -4312.47 -69.5458 -70.895 -63.3804 -4353.5 31.1445 -61.1804 31.577 -3862.73 ENERGY: 3076 2597.0798 3612.1603 5549.2093 9.6148 -91013.2765 2428.2091 0.0000 0.0000 0.0000 -76817.0032 0.0000 -76817.0032 -76817.0032 0.0000 -4174.3013 -4176.2330 329585.6008 -4174.3013 -4176.2330 LINE MINIMIZER BRACKET: DX 5.14445e-06 9.00928e-06 DU -0.00181603 0.00434302 DUDX 17.0045 49.8538 107.269 PRESSURE: 3077 -4307.76 -65.6116 -63.9639 -65.6116 -4349.25 34.0594 -63.9639 34.0594 -3865.94 GPRESSURE: 3077 -4312.47 -69.5323 -70.8869 -63.3818 -4353.47 31.1258 -61.1646 31.5706 -3862.68 ENERGY: 3077 2597.1090 3612.1718 5549.2093 9.6147 -91013.3379 2428.2281 0.0000 0.0000 0.0000 -76817.0050 0.0000 -76817.0050 -76817.0050 0.0000 -4174.3177 -4176.2050 329585.6008 -4174.3177 -4176.2050 LINE MINIMIZER REDUCING GRADIENT FROM 5511.14 TO 5.51114 PRESSURE: 3078 -4313.72 -63.8286 -64.1834 -63.8286 -4357.56 32.585 -64.1834 32.585 -3868.72 GPRESSURE: 3078 -4313.28 -68.2969 -70.9851 -62.9884 -4356.23 29.0436 -61.0869 29.5065 -3862.96 ENERGY: 3078 2598.7421 3612.7812 5549.2066 9.5738 -91019.3515 2429.9769 0.0000 0.0000 0.0000 -76819.0709 0.0000 -76819.0709 -76819.0709 0.0000 -4180.0003 -4177.4908 329585.6008 -4180.0003 -4177.4908 PRESSURE: 3079 -4320.76 -62.1137 -64.3925 -62.1137 -4367.1 31.1595 -64.3925 31.1595 -3872.67 GPRESSURE: 3079 -4314.04 -67.1189 -71.0193 -62.6615 -4359.05 26.9704 -60.933 27.4381 -3863.29 ENERGY: 3079 2601.2913 3613.6244 5549.2176 9.5453 -91025.3520 2431.8488 0.0000 0.0000 0.0000 -76819.8246 0.0000 -76819.8246 -76819.8246 0.0000 -4186.8412 -4178.7924 329585.6008 -4186.8412 -4178.7924 PRESSURE: 3080 -4338.59 -58.644 -65.1135 -58.644 -4390.07 28.2987 -65.1135 28.2987 -3884.15 GPRESSURE: 3080 -4315.89 -64.713 -71.2053 -61.9655 -4365.08 22.68 -60.7286 23.1357 -3864.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2609.1429 3616.0120 5549.2803 9.5255 -91037.5524 2435.9747 0.0000 0.0000 0.0000 -76817.6170 0.0000 -76817.6170 -76817.6170 0.0000 -4204.2710 -4181.6974 329585.6008 -4204.2710 -4181.6974 LINE MINIMIZER BRACKET: DX 0.000486084 0.000972168 DU -0.753735 2.20763 DUDX -2915.95 -312.679 4933.01 PRESSURE: 3081 -4322.31 -61.7688 -64.4475 -61.7688 -4369.16 30.8635 -64.4475 30.8635 -3873.61 GPRESSURE: 3081 -4314.2 -66.8813 -71.0328 -62.5916 -4359.62 26.5373 -60.9098 27.0066 -3863.36 ENERGY: 3081 2601.9112 3613.8211 5549.2214 9.5411 -91026.5589 2432.2382 0.0000 0.0000 0.0000 -76819.8259 0.0000 -76819.8259 -76819.8259 0.0000 -4188.3580 -4179.0631 329585.6008 -4188.3580 -4179.0631 LINE MINIMIZER BRACKET: DX 9.72168e-05 0.000874951 DU -0.00125569 2.20888 DUDX -312.679 209.101 4933.01 PRESSURE: 3082 -4321.57 -61.9343 -64.4225 -61.9343 -4368.19 30.9987 -64.4225 30.9987 -3873.16 GPRESSURE: 3082 -4314.12 -66.9966 -71.0281 -62.6272 -4359.36 26.7373 -60.9224 27.2058 -3863.33 ENERGY: 3082 2601.6147 3613.7273 5549.2195 9.5430 -91025.9897 2432.0542 0.0000 0.0000 0.0000 -76819.8309 0.0000 -76819.8309 -76819.8309 0.0000 -4187.6369 -4178.9343 329585.6008 -4187.6369 -4178.9343 LINE MINIMIZER BRACKET: DX 5.14363e-05 4.57805e-05 DU -0.00629143 0.00503574 DUDX -312.679 -36.7761 209.101 PRESSURE: 3083 -4321.66 -61.9237 -64.4315 -61.9237 -4368.31 30.9774 -64.4315 30.9774 -3873.22 GPRESSURE: 3083 -4314.13 -66.9924 -71.0342 -62.6335 -4359.39 26.7076 -60.9266 27.1761 -3863.34 ENERGY: 3083 2601.6514 3613.7390 5549.2198 9.5428 -91026.0638 2432.0772 0.0000 0.0000 0.0000 -76819.8338 0.0000 -76819.8338 -76819.8338 0.0000 -4187.7301 -4178.9541 329585.6008 -4187.7301 -4178.9541 LINE MINIMIZER BRACKET: DX 5.73545e-06 4.0045e-05 DU -0.00284499 0.00788073 DUDX -36.7761 -5.93849 209.101 PRESSURE: 3084 -4321.72 -61.9072 -64.434 -61.9072 -4368.38 30.9626 -64.434 30.9626 -3873.26 GPRESSURE: 3084 -4314.14 -66.9803 -71.0352 -62.6276 -4359.41 26.6877 -60.9257 27.1559 -3863.34 ENERGY: 3084 2601.6771 3613.7471 5549.2199 9.5426 -91026.1098 2432.0932 0.0000 0.0000 0.0000 -76819.8298 0.0000 -76819.8298 -76819.8298 0.0000 -4187.7883 -4178.9610 329585.6008 -4187.7883 -4178.9610 LINE MINIMIZER BRACKET: DX 5.73545e-06 4.0045e-06 DU -0.00284499 0.00395511 DUDX -36.7761 -5.93849 15.5352 PRESSURE: 3085 -4321.67 -61.9224 -64.4315 -61.9224 -4368.32 30.976 -64.4315 30.976 -3873.23 GPRESSURE: 3085 -4314.13 -66.9914 -71.034 -62.6333 -4359.39 26.7057 -60.9262 27.1741 -3863.34 ENERGY: 3085 2601.6540 3613.7398 5549.2198 9.5428 -91026.0694 2432.0788 0.0000 0.0000 0.0000 -76819.8344 0.0000 -76819.8344 -76819.8344 0.0000 -4187.7369 -4178.9559 329585.6008 -4187.7369 -4178.9559 LINE MINIMIZER BRACKET: DX 4.0045e-07 3.60405e-06 DU -0.00058878 0.00454389 DUDX -5.93849 -3.78912 15.5352 LINE MINIMIZER REDUCING GRADIENT FROM 5283.49 TO 5.28349 PRESSURE: 3086 -4318.06 -62.4905 -64.7284 -62.4905 -4363.63 31.2017 -64.7284 31.2017 -3868.56 GPRESSURE: 3086 -4311.39 -67.1951 -70.177 -62.992 -4357.34 27.5987 -59.9175 27.4219 -3861.42 ENERGY: 3086 2599.9032 3613.3790 5549.1538 9.5185 -91027.4207 2433.5476 0.0000 0.0000 0.0000 -76821.9186 0.0000 -76821.9186 -76821.9186 0.0000 -4183.4161 -4176.7171 329585.6008 -4183.4161 -4176.7171 PRESSURE: 3087 -4315.52 -63.0617 -65.0619 -63.0617 -4360.16 31.4744 -65.0619 31.4744 -3864.95 GPRESSURE: 3087 -4308.63 -67.4074 -69.3075 -63.3502 -4355.4 28.5069 -58.885 27.6809 -3859.49 ENERGY: 3087 2598.9282 3613.2168 5549.1011 9.5074 -91028.7896 2435.1338 0.0000 0.0000 0.0000 -76822.9023 0.0000 -76822.9023 -76822.9023 0.0000 -4180.2092 -4174.5058 329585.6008 -4180.2092 -4174.5058 PRESSURE: 3088 -4313.58 -64.2418 -65.7434 -64.2418 -4356.77 32.0935 -65.7434 32.0935 -3861.4 GPRESSURE: 3088 -4303.02 -67.8465 -67.4263 -64.1027 -4351.75 30.3008 -56.6483 28.172 -3856.11 ENERGY: 3088 2599.3119 3613.4878 5549.0359 9.5247 -91031.6833 2438.6701 0.0000 0.0000 0.0000 -76821.6529 0.0000 -76821.6529 -76821.6529 0.0000 -4177.2512 -4170.2958 329585.6008 -4177.2512 -4170.2958 LINE MINIMIZER BRACKET: DX 0.000494298 0.000988597 DU -0.983683 1.24937 DUDX -3083.74 -875.01 3579.67 PRESSURE: 3089 -4314.79 -63.311 -65.2097 -63.311 -4359.07 31.5735 -65.2097 31.5735 -3863.88 GPRESSURE: 3089 -4307.5 -67.5078 -68.9482 -63.5142 -4354.62 28.8532 -58.4539 27.7625 -3858.8 ENERGY: 3089 2598.7533 3613.2076 5549.0834 9.5066 -91029.3782 2435.8172 0.0000 0.0000 0.0000 -76823.0101 0.0000 -76823.0101 -76823.0101 0.0000 -4179.2454 -4173.6373 329585.6008 -4179.2454 -4173.6373 LINE MINIMIZER BRACKET: DX 0.000202224 0.000786373 DU -0.107779 1.35715 DUDX -875.01 31.4336 3579.67 PRESSURE: 3090 -4314.84 -63.2824 -65.1946 -63.2824 -4359.18 31.5691 -65.1946 31.5691 -3863.95 GPRESSURE: 3090 -4307.6 -67.494 -68.984 -63.4938 -4354.7 28.8251 -58.4962 27.7615 -3858.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2598.7649 3613.2070 5549.0851 9.5066 -91029.3103 2435.7480 0.0000 0.0000 0.0000 -76822.9987 0.0000 -76822.9987 -76822.9987 0.0000 -4179.3229 -4173.7134 329585.6008 -4179.3229 -4173.7134 LINE MINIMIZER BRACKET: DX 2.02224e-05 0.000786373 DU -0.0114372 1.35715 DUDX -59.266 31.4336 3579.67 PRESSURE: 3091 -4314.79 -63.3083 -65.2094 -63.3083 -4359.08 31.5744 -65.2094 31.5744 -3863.89 GPRESSURE: 3091 -4307.51 -67.5067 -68.9528 -63.5127 -4354.63 28.8515 -58.4591 27.7635 -3858.81 ENERGY: 3091 2598.7544 3613.2075 5549.0836 9.5066 -91029.3728 2435.8103 0.0000 0.0000 0.0000 -76823.0104 0.0000 -76823.0104 -76823.0104 0.0000 -4179.2547 -4173.6463 329585.6008 -4179.2547 -4173.6463 LINE MINIMIZER BRACKET: DX 1.82002e-05 2.02224e-06 DU -0.0117065 0.000269291 DUDX -59.266 22.3512 31.4336 PRESSURE: 3092 -4314.79 -63.3037 -65.2091 -63.3037 -4359.1 31.5696 -65.2091 31.5696 -3863.9 GPRESSURE: 3092 -4307.51 -67.5035 -68.957 -63.5088 -4354.64 28.8446 -58.4641 27.7589 -3858.81 ENERGY: 3092 2598.7554 3613.2075 5549.0838 9.5066 -91029.3671 2435.8040 0.0000 0.0000 0.0000 -76823.0099 0.0000 -76823.0099 -76823.0099 0.0000 -4179.2622 -4173.6539 329585.6008 -4179.2622 -4173.6539 LINE MINIMIZER BRACKET: DX 1.82002e-06 2.02224e-06 DU -0.0005169 0.000269291 DUDX 14.2139 22.3512 31.4336 PRESSURE: 3093 -4314.79 -63.3083 -65.2094 -63.3083 -4359.08 31.5744 -65.2094 31.5744 -3863.89 GPRESSURE: 3093 -4307.51 -67.5067 -68.9528 -63.5127 -4354.63 28.8515 -58.4591 27.7635 -3858.81 ENERGY: 3093 2598.7544 3613.2075 5549.0836 9.5066 -91029.3728 2435.8103 0.0000 0.0000 0.0000 -76823.0104 0.0000 -76823.0104 -76823.0104 0.0000 -4179.2547 -4173.6463 329585.6008 -4179.2547 -4173.6463 LINE MINIMIZER REDUCING GRADIENT FROM 5908.83 TO 5.90883 PRESSURE: 3094 -4310.64 -64.2046 -67.6159 -64.2046 -4353.34 31.3226 -67.6159 31.3226 -3856.49 GPRESSURE: 3094 -4306.23 -67.2795 -70.0221 -63.4805 -4353.68 29.366 -60.1905 28.8707 -3856.16 ENERGY: 3094 2596.5299 3612.5089 5548.9653 9.5219 -91029.9118 2437.2357 0.0000 0.0000 0.0000 -76825.1500 0.0000 -76825.1500 -76825.1500 0.0000 -4173.4873 -4172.0245 329585.6008 -4173.4873 -4172.0245 PRESSURE: 3095 -4307.6 -65.1276 -69.9724 -65.1276 -4348.89 31.1348 -69.9724 31.1348 -3850.31 GPRESSURE: 3095 -4304.89 -67.0775 -70.9801 -63.4705 -4352.8 29.9198 -61.8054 30.0265 -3853.55 ENERGY: 3095 2595.2415 3612.0256 5548.8629 9.5536 -91030.4364 2438.7974 0.0000 0.0000 0.0000 -76825.9554 0.0000 -76825.9554 -76825.9554 0.0000 -4168.9338 -4170.4148 329585.6008 -4168.9338 -4170.4148 PRESSURE: 3096 -4305.2 -67.1137 -74.9341 -67.1137 -4343.72 30.6181 -74.9341 30.6181 -3841.7 GPRESSURE: 3096 -4302.31 -66.8176 -72.9503 -63.6169 -4351.03 30.8485 -65.075 32.1265 -3848.51 ENERGY: 3096 2595.4882 3611.7052 5548.7064 9.6656 -91031.5093 2442.3436 0.0000 0.0000 0.0000 -76823.6004 0.0000 -76823.6004 -76823.6004 0.0000 -4163.5400 -4167.2843 329585.6008 -4163.5400 -4167.2843 LINE MINIMIZER BRACKET: DX 0.000462967 0.000925934 DU -0.805436 2.35504 DUDX -3124.63 -324.029 5340.14 PRESSURE: 3097 -4307.14 -65.3372 -70.4448 -65.3372 -4348.12 31.0937 -70.4448 31.0937 -3849.22 GPRESSURE: 3097 -4304.63 -67.0647 -71.1672 -63.4966 -4352.59 30.0247 -62.1202 30.2522 -3853.04 ENERGY: 3097 2595.0964 3611.9548 5548.8444 9.5618 -91030.5311 2439.1263 0.0000 0.0000 0.0000 -76825.9473 0.0000 -76825.9473 -76825.9473 0.0000 -4168.1585 -4170.0832 329585.6008 -4168.1585 -4170.0832 LINE MINIMIZER BRACKET: DX 0.000462967 9.25934e-05 DU -0.805436 0.00813293 DUDX -3124.63 -324.029 237.889 PRESSURE: 3098 -4307.43 -65.2112 -70.1481 -65.2112 -4348.59 31.1087 -70.1481 31.1087 -3849.87 GPRESSURE: 3098 -4304.8 -67.0742 -71.0442 -63.482 -4352.72 29.9521 -61.9191 30.1051 -3853.35 ENERGY: 3098 2595.1799 3611.9967 5548.8556 9.5567 -91030.4788 2438.9261 0.0000 0.0000 0.0000 -76825.9637 0.0000 -76825.9637 -76825.9637 0.0000 -4168.6289 -4170.2897 329585.6008 -4168.6289 -4170.2897 LINE MINIMIZER BRACKET: DX 3.64234e-05 5.617e-05 DU -0.00826487 0.0163978 DUDX -324.029 -103.166 237.889 PRESSURE: 3099 -4307.39 -65.23 -70.1896 -65.23 -4348.52 31.1089 -70.1896 31.1089 -3849.8 GPRESSURE: 3099 -4304.78 -67.0754 -71.0626 -63.4858 -4352.7 29.9636 -61.9481 30.1263 -3853.32 ENERGY: 3099 2595.1683 3611.9911 5548.8541 9.5574 -91030.4920 2438.9521 0.0000 0.0000 0.0000 -76825.9691 0.0000 -76825.9691 -76825.9691 0.0000 -4168.5740 -4170.2701 329585.6008 -4168.5740 -4170.2701 LINE MINIMIZER BRACKET: DX 7.33344e-06 4.88366e-05 DU -0.00534326 0.0217411 DUDX -103.166 -58.6123 237.889 PRESSURE: 3100 -4307.37 -65.2369 -70.2215 -65.2369 -4348.48 31.1098 -70.2215 31.1098 -3849.73 GPRESSURE: 3100 -4304.77 -67.0706 -71.0796 -63.4826 -4352.69 29.9722 -61.9727 30.1411 -3853.28 TIMING: 3100 CPU: 1202.63, 0.381947/step Wall: 1202.63, 0.381947/step, 0.0954868 hours remaining, 2553.117188 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 2595.1606 3611.9873 5548.8531 9.5578 -91030.4927 2438.9695 0.0000 0.0000 0.0000 -76825.9643 0.0000 -76825.9643 -76825.9643 0.0000 -4168.5281 -4170.2474 329585.6008 -4168.5281 -4170.2474 LINE MINIMIZER BRACKET: DX 7.33344e-06 4.88366e-06 DU -0.00534326 0.00472019 DUDX -103.166 -58.6123 -28.9727 PRESSURE: 3101 -4307.39 -65.23 -70.1896 -65.23 -4348.52 31.1089 -70.1896 31.1089 -3849.8 GPRESSURE: 3101 -4304.78 -67.0754 -71.0626 -63.4858 -4352.7 29.9636 -61.9481 30.1263 -3853.32 ENERGY: 3101 2595.1683 3611.9911 5548.8541 9.5574 -91030.4920 2438.9521 0.0000 0.0000 0.0000 -76825.9691 0.0000 -76825.9691 -76825.9691 0.0000 -4168.5740 -4170.2701 329585.6008 -4168.5740 -4170.2701 LINE MINIMIZER REDUCING GRADIENT FROM 5764.5 TO 5.7645 PRESSURE: 3102 -4308.5 -65.2856 -68.3008 -65.2856 -4352.66 30.2482 -68.3008 30.2482 -3850.01 GPRESSURE: 3102 -4305.3 -67.392 -69.5543 -63.8373 -4354.53 28.9854 -61.0612 30.604 -3852.76 ENERGY: 3102 2595.7208 3611.6086 5548.7645 9.5692 -91034.1589 2440.4882 0.0000 0.0000 0.0000 -76828.0076 0.0000 -76828.0076 -76828.0076 0.0000 -4170.3908 -4170.8625 329585.6008 -4170.3908 -4170.8625 PRESSURE: 3103 -4310.79 -65.3061 -66.4839 -65.3061 -4358.26 29.4229 -66.4839 29.4229 -3851.49 GPRESSURE: 3103 -4305.84 -67.674 -68.0567 -64.1579 -4356.59 28.0261 -60.1916 31.0985 -3852.33 ENERGY: 3103 2597.1517 3611.4477 5548.6885 9.5911 -91037.9222 2442.1575 0.0000 0.0000 0.0000 -76828.8857 0.0000 -76828.8857 -76828.8857 0.0000 -4173.5138 -4171.5846 329585.6008 -4173.5138 -4171.5846 PRESSURE: 3104 -4318.95 -65.4813 -62.8714 -65.4813 -4373.09 27.796 -62.8714 27.796 -3858.2 GPRESSURE: 3104 -4307.03 -68.3617 -64.9347 -64.9159 -4360.69 26.095 -58.2951 32.0675 -3851.79 ENERGY: 3104 2602.6623 3611.7910 5548.5776 9.6654 -91045.5175 2445.9081 0.0000 0.0000 0.0000 -76826.9132 0.0000 -76826.9132 -76826.9132 0.0000 -4183.4151 -4173.1686 329585.6008 -4183.4151 -4173.1686 LINE MINIMIZER BRACKET: DX 0.000469605 0.00093921 DU -0.878031 1.97242 DUDX -3139.97 -501.608 4831.43 PRESSURE: 3105 -4311.41 -65.339 -66.1154 -65.339 -4359.49 29.2902 -66.1154 29.2902 -3851.94 GPRESSURE: 3105 -4305.96 -67.7573 -67.7478 -64.2491 -4356.97 27.8646 -60.0059 31.2292 -3852.25 ENERGY: 3105 2597.5436 3611.4421 5548.6750 9.5967 -91038.6724 2442.5076 0.0000 0.0000 0.0000 -76828.9075 0.0000 -76828.9075 -76828.9075 0.0000 -4174.2786 -4171.7284 329585.6008 -4174.2786 -4171.7284 LINE MINIMIZER BRACKET: DX 9.3921e-05 0.000845289 DU -0.0218516 1.99427 DUDX -501.608 27.9422 4831.43 PRESSURE: 3106 -4311.34 -65.3315 -66.1569 -65.3315 -4359.35 29.304 -66.1569 29.304 -3851.9 GPRESSURE: 3106 -4305.95 -67.7444 -67.7835 -64.2359 -4356.92 27.8815 -60.0297 31.2165 -3852.27 ENERGY: 3106 2597.5028 3611.4423 5548.6763 9.5962 -91038.5971 2442.4723 0.0000 0.0000 0.0000 -76828.9072 0.0000 -76828.9072 -76828.9072 0.0000 -4174.1996 -4171.7137 329585.6008 -4174.1996 -4171.7137 LINE MINIMIZER BRACKET: DX 9.3921e-06 0.000845289 DU -0.000274811 1.99427 DUDX -25.0512 27.9422 4831.43 PRESSURE: 3107 -4311.39 -65.3354 -66.122 -65.3354 -4359.46 29.2951 -66.122 29.2951 -3851.93 GPRESSURE: 3107 -4305.96 -67.7524 -67.753 -64.2441 -4356.96 27.8703 -60.0082 31.2278 -3852.25 ENERGY: 3107 2597.5336 3611.4421 5548.6753 9.5966 -91038.6522 2442.4990 0.0000 0.0000 0.0000 -76828.9057 0.0000 -76828.9057 -76828.9057 0.0000 -4174.2571 -4171.7226 329585.6008 -4174.2571 -4171.7226 LINE MINIMIZER BRACKET: DX 2.29394e-06 0.000845289 DU -0.0018332 1.99427 DUDX 14.9866 27.9422 4831.43 PRESSURE: 3108 -4311.41 -65.339 -66.1154 -65.339 -4359.49 29.2902 -66.1154 29.2902 -3851.94 GPRESSURE: 3108 -4305.96 -67.7573 -67.7478 -64.2491 -4356.97 27.8646 -60.0059 31.2292 -3852.25 ENERGY: 3108 2597.5436 3611.4421 5548.6750 9.5967 -91038.6724 2442.5076 0.0000 0.0000 0.0000 -76828.9075 0.0000 -76828.9075 -76828.9075 0.0000 -4174.2786 -4171.7284 329585.6008 -4174.2786 -4171.7284 LINE MINIMIZER REDUCING GRADIENT FROM 5296.4 TO 5.2964 PRESSURE: 3109 -4312.38 -62.9372 -65.2105 -62.9372 -4361.26 30.6431 -65.2105 30.6431 -3857.23 GPRESSURE: 3109 -4304.4 -66.1152 -67.3104 -63.0461 -4353.26 28.6513 -59.7054 32.6653 -3851.25 ENERGY: 3109 2599.1766 3611.3743 5548.6077 9.6031 -91043.7584 2444.0890 0.0000 0.0000 0.0000 -76830.9077 0.0000 -76830.9077 -76830.9077 0.0000 -4176.9576 -4169.6353 329585.6008 -4176.9576 -4169.6353 PRESSURE: 3110 -4314.44 -60.5212 -64.3803 -60.5212 -4364.33 31.9955 -64.3803 31.9955 -3863.66 GPRESSURE: 3110 -4302.82 -64.4608 -66.9086 -61.8249 -4349.7 29.4242 -59.4445 34.0902 -3850.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2601.6242 3611.5112 5548.5541 9.6211 -91048.8808 2445.7908 0.0000 0.0000 0.0000 -76831.7795 0.0000 -76831.7795 -76831.7795 0.0000 -4180.8072 -4167.6087 329585.6008 -4180.8072 -4167.6087 PRESSURE: 3111 -4321.77 -55.5183 -62.7393 -55.5183 -4374.24 34.5439 -62.7393 34.5439 -3879.76 GPRESSURE: 3111 -4299.64 -60.9875 -65.9927 -59.2327 -4342.9 30.7917 -58.8033 36.7313 -3848.47 ENERGY: 3111 2608.9667 3612.3994 5548.4879 9.6915 -91059.1581 2449.5659 0.0000 0.0000 0.0000 -76830.0467 0.0000 -76830.0467 -76830.0467 0.0000 -4191.9224 -4163.6705 329585.6008 -4191.9224 -4163.6705 LINE MINIMIZER BRACKET: DX 0.000482719 0.000965439 DU -0.871708 1.7328 DUDX -2916.33 -530.015 4275.11 PRESSURE: 3112 -4315.08 -59.9844 -64.1662 -59.9844 -4365.19 32.315 -64.1662 32.315 -3865.28 GPRESSURE: 3112 -4302.49 -64.0985 -66.7841 -61.5614 -4348.9 29.6111 -59.3515 34.4251 -3850.1 ENERGY: 3112 2602.2962 3611.5711 5548.5438 9.6268 -91050.0587 2446.1959 0.0000 0.0000 0.0000 -76831.8249 0.0000 -76831.8249 -76831.8249 0.0000 -4181.8543 -4167.1628 329585.6008 -4181.8543 -4167.1628 LINE MINIMIZER BRACKET: DX 0.00011005 0.000855389 DU -0.0454474 1.77825 DUDX -530.015 15.2428 4275.11 PRESSURE: 3113 -4315.02 -60.0384 -64.1887 -60.0384 -4365.09 32.2905 -64.1887 32.2905 -3865.1 GPRESSURE: 3113 -4302.52 -64.1345 -66.7983 -61.5881 -4348.97 29.6 -59.3614 34.3986 -3850.1 ENERGY: 3113 2602.2271 3611.5646 5548.5448 9.6262 -91049.9300 2446.1551 0.0000 0.0000 0.0000 -76831.8122 0.0000 -76831.8122 -76831.8122 0.0000 -4181.7342 -4167.1948 329585.6008 -4181.7342 -4167.1948 LINE MINIMIZER BRACKET: DX 1.1005e-05 0.000855389 DU -0.0126831 1.77825 DUDX -39.2971 15.2428 4275.11 PRESSURE: 3114 -4315.08 -59.9913 -64.1684 -59.9913 -4365.18 32.3143 -64.1684 32.3143 -3865.27 GPRESSURE: 3114 -4302.49 -64.1038 -66.7856 -61.5652 -4348.91 29.6118 -59.3523 34.4242 -3850.1 ENERGY: 3114 2602.2893 3611.5704 5548.5439 9.6267 -91050.0464 2446.1918 0.0000 0.0000 0.0000 -76831.8242 0.0000 -76831.8242 -76831.8242 0.0000 -4181.8429 -4167.1667 329585.6008 -4181.8429 -4167.1667 LINE MINIMIZER BRACKET: DX 1.1005e-06 0.000855389 DU -0.000724353 1.77825 DUDX 9.7899 15.2428 4275.11 PRESSURE: 3115 -4315.08 -59.9844 -64.1662 -59.9844 -4365.19 32.315 -64.1662 32.315 -3865.28 GPRESSURE: 3115 -4302.49 -64.0985 -66.7841 -61.5614 -4348.9 29.6111 -59.3515 34.4251 -3850.1 ENERGY: 3115 2602.2962 3611.5711 5548.5438 9.6268 -91050.0587 2446.1959 0.0000 0.0000 0.0000 -76831.8249 0.0000 -76831.8249 -76831.8249 0.0000 -4181.8543 -4167.1628 329585.6008 -4181.8543 -4167.1628 LINE MINIMIZER REDUCING GRADIENT FROM 5038.18 TO 5.03818 PRESSURE: 3116 -4311.67 -62.0877 -65.1235 -62.0877 -4359.42 32.6368 -65.1235 32.6368 -3861.61 GPRESSURE: 3116 -4302.23 -65.4114 -66.9871 -63.8761 -4346.59 29.7519 -60.3596 34.3238 -3847.06 ENERGY: 3116 2601.6310 3611.2870 5548.4678 9.5911 -91052.2223 2447.4659 0.0000 0.0000 0.0000 -76833.7795 0.0000 -76833.7795 -76833.7795 0.0000 -4177.5674 -4165.2911 329585.6008 -4177.5674 -4165.2911 PRESSURE: 3117 -4309.41 -64.2351 -66.1109 -64.2351 -4354.8 32.9795 -66.1109 32.9795 -3858.99 GPRESSURE: 3117 -4302.08 -66.7625 -67.2069 -66.2176 -4344.34 29.8972 -61.3862 34.2209 -3844.06 ENERGY: 3117 2601.6966 3611.1917 5548.4046 9.5659 -91054.4218 2448.8445 0.0000 0.0000 0.0000 -76834.7186 0.0000 -76834.7186 -76834.7186 0.0000 -4174.4000 -4163.4935 329585.6008 -4174.4000 -4163.4935 PRESSURE: 3118 -4308.1 -68.6108 -68.0963 -68.6108 -4348.97 33.763 -68.0963 33.763 -3856.96 GPRESSURE: 3118 -4301.83 -69.5428 -67.5961 -70.9923 -4339.94 30.2531 -63.3844 34.0831 -3838.33 ENERGY: 3118 2604.0221 3611.5674 5548.3160 9.5470 -91058.8643 2451.9354 0.0000 0.0000 0.0000 -76833.4764 0.0000 -76833.4764 -76833.4764 0.0000 -4171.3445 -4160.0347 329585.6008 -4171.3445 -4160.0347 LINE MINIMIZER BRACKET: DX 0.000491422 0.000982845 DU -0.939168 1.24229 DUDX -2924.54 -806.965 3452.17 PRESSURE: 3119 -4308.82 -65.0844 -66.5137 -65.0844 -4353.29 33.1287 -66.5137 33.1287 -3858.23 GPRESSURE: 3119 -4302.02 -67.3011 -67.3045 -67.1457 -4343.46 29.9651 -61.7957 34.1962 -3842.89 ENERGY: 3119 2601.9200 3611.2056 5548.3833 9.5589 -91055.2687 2449.4115 0.0000 0.0000 0.0000 -76834.7894 0.0000 -76834.7894 -76834.7894 0.0000 -4173.4454 -4162.7896 329585.6008 -4173.4454 -4162.7896 LINE MINIMIZER BRACKET: DX 0.000191489 0.000791356 DU -0.0707192 1.31301 DUDX -806.965 20.0748 3452.17 PRESSURE: 3120 -4308.86 -64.988 -66.4768 -64.988 -4353.42 33.1088 -66.4768 33.1088 -3858.27 GPRESSURE: 3120 -4302.02 -67.2368 -67.2981 -67.0414 -4343.53 29.9536 -61.7573 34.1928 -3842.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2601.8927 3611.2030 5548.3854 9.5595 -91055.1722 2449.3540 0.0000 0.0000 0.0000 -76834.7777 0.0000 -76834.7777 -76834.7777 0.0000 -4173.5196 -4162.8459 329585.6008 -4173.5196 -4162.8459 LINE MINIMIZER BRACKET: DX 1.91489e-05 0.000791356 DU -0.011707 1.31301 DUDX -62.7274 20.0748 3452.17 PRESSURE: 3121 -4308.82 -65.0779 -66.5101 -65.0779 -4353.3 33.1235 -66.5101 33.1235 -3858.23 GPRESSURE: 3121 -4302.02 -67.298 -67.3042 -67.1385 -4343.46 29.9609 -61.7921 34.1923 -3842.91 ENERGY: 3121 2601.9172 3611.2054 5548.3835 9.5590 -91055.2604 2449.4057 0.0000 0.0000 0.0000 -76834.7896 0.0000 -76834.7896 -76834.7896 0.0000 -4173.4542 -4162.7968 329585.6008 -4173.4542 -4162.7968 LINE MINIMIZER BRACKET: DX 1.7234e-05 1.91489e-06 DU -0.0119167 0.000209726 DUDX -62.7274 11.7963 20.0748 PRESSURE: 3122 -4308.83 -65.0702 -66.5042 -65.0702 -4353.32 33.1212 -66.5042 33.1212 -3858.24 GPRESSURE: 3122 -4302.02 -67.2934 -67.3009 -67.1302 -4343.47 29.9592 -61.7862 34.1917 -3842.92 ENERGY: 3122 2601.9147 3611.2051 5548.3837 9.5590 -91055.2525 2449.4005 0.0000 0.0000 0.0000 -76834.7894 0.0000 -76834.7894 -76834.7894 0.0000 -4173.4618 -4162.8029 329585.6008 -4173.4618 -4162.8029 LINE MINIMIZER BRACKET: DX 1.7234e-06 1.91489e-06 DU -0.000221968 0.000209726 DUDX 4.34385 11.7963 20.0748 PRESSURE: 3123 -4308.82 -65.0779 -66.5101 -65.0779 -4353.3 33.1235 -66.5101 33.1235 -3858.23 GPRESSURE: 3123 -4302.02 -67.298 -67.3042 -67.1385 -4343.46 29.9609 -61.7921 34.1923 -3842.91 ENERGY: 3123 2601.9172 3611.2054 5548.3835 9.5590 -91055.2604 2449.4057 0.0000 0.0000 0.0000 -76834.7896 0.0000 -76834.7896 -76834.7896 0.0000 -4173.4542 -4162.7968 329585.6008 -4173.4542 -4162.7968 LINE MINIMIZER REDUCING GRADIENT FROM 5898.49 TO 5.89849 PRESSURE: 3124 -4298.47 -65.9303 -62.5587 -65.9303 -4341.26 31.5996 -62.5587 31.5996 -3846.9 GPRESSURE: 3124 -4297.38 -67.0704 -64.0667 -67.4811 -4338.92 29.0557 -59.0852 33.0174 -3838.91 ENERGY: 3124 2599.7499 3610.6285 5548.3155 9.4697 -91055.5030 2450.5091 0.0000 0.0000 0.0000 -76836.8303 0.0000 -76836.8303 -76836.8303 0.0000 -4162.2083 -4158.4055 329585.6008 -4162.2083 -4158.4055 PRESSURE: 3125 -4289.2 -66.8665 -58.6043 -66.8665 -4330.48 30.0156 -58.6043 30.0156 -3836.8 GPRESSURE: 3125 -4292.6 -66.9331 -60.8048 -67.9142 -4334.36 28.0779 -56.348 31.7603 -3835 ENERGY: 3125 2598.5326 3610.2671 5548.2613 9.3907 -91055.6789 2451.7348 0.0000 0.0000 0.0000 -76837.4924 0.0000 -76837.4924 -76837.4924 0.0000 -4152.1609 -4153.9882 329585.6008 -4152.1609 -4153.9882 PRESSURE: 3126 -4274.59 -68.458 -50.9273 -68.458 -4313.07 27.0886 -50.9273 27.0886 -3820.38 GPRESSURE: 3126 -4283.29 -66.4059 -54.4328 -68.5088 -4325.47 26.3057 -51.047 29.4457 -3827.53 ENERGY: 3126 2598.9617 3610.1917 5548.1947 9.2634 -91056.1322 2454.5623 0.0000 0.0000 0.0000 -76834.9584 0.0000 -76834.9584 -76834.9584 0.0000 -4136.0104 -4145.4317 329585.6008 -4136.0104 -4145.4317 LINE MINIMIZER BRACKET: DX 0.000451216 0.000902431 DU -0.662062 2.53399 DUDX -3029.2 -148.31 5663.88 PRESSURE: 3127 -4287.51 -67.0201 -57.8096 -67.0201 -4328.5 29.7236 -57.8096 29.7236 -3834.93 GPRESSURE: 3127 -4291.67 -66.8747 -60.145 -67.9665 -4333.46 27.9046 -55.7964 31.5331 -3834.24 ENERGY: 3127 2598.4034 3610.2207 5548.2522 9.3762 -91055.7221 2451.9948 0.0000 0.0000 0.0000 -76837.4749 0.0000 -76837.4749 -76837.4749 0.0000 -4150.3139 -4153.1199 329585.6008 -4150.3139 -4153.1199 LINE MINIMIZER BRACKET: DX 0.000451216 9.02431e-05 DU -0.662062 0.0174875 DUDX -3029.2 -148.31 429.415 PRESSURE: 3128 -4288.82 -66.8846 -58.4334 -66.8846 -4330.04 29.9525 -58.4334 29.9525 -3836.4 GPRESSURE: 3128 -4292.39 -66.9056 -60.6632 -67.9102 -4334.16 28.0416 -56.2299 31.7111 -3834.84 ENERGY: 3128 2598.5013 3610.2563 5548.2593 9.3875 -91055.6864 2451.7907 0.0000 0.0000 0.0000 -76837.4911 0.0000 -76837.4911 -76837.4911 0.0000 -4151.7539 -4153.7975 329585.6008 -4151.7539 -4153.7975 LINE MINIMIZER BRACKET: DX 0.000451216 1.9562e-05 DU -0.662062 0.00120875 DUDX -3029.2 -148.31 -23.1659 PRESSURE: 3129 -4289.2 -66.8665 -58.6043 -66.8665 -4330.48 30.0156 -58.6043 30.0156 -3836.8 GPRESSURE: 3129 -4292.6 -66.9331 -60.8048 -67.9142 -4334.36 28.0779 -56.348 31.7603 -3835 ENERGY: 3129 2598.5326 3610.2671 5548.2613 9.3907 -91055.6789 2451.7348 0.0000 0.0000 0.0000 -76837.4924 0.0000 -76837.4924 -76837.4924 0.0000 -4152.1609 -4153.9882 329585.6008 -4152.1609 -4153.9882 LINE MINIMIZER REDUCING GRADIENT FROM 5475.99 TO 5.47599 PRESSURE: 3130 -4286.36 -65.3106 -57.4748 -65.3106 -4328.5 29.6927 -57.4748 29.6927 -3832.66 GPRESSURE: 3130 -4291.11 -64.8099 -61.1115 -65.9597 -4333.89 28.2463 -57.0881 31.5877 -3835.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2597.7587 3610.4058 5548.2007 9.3262 -91058.0173 2452.8312 0.0000 0.0000 0.0000 -76839.4945 0.0000 -76839.4945 -76839.4945 0.0000 -4149.1737 -4153.4096 329585.6008 -4149.1737 -4153.4096 PRESSURE: 3131 -4284.52 -63.8223 -56.3469 -63.8223 -4327.82 29.4067 -56.3469 29.4067 -3829.69 GPRESSURE: 3131 -4289.47 -62.7633 -61.4108 -64.0754 -4333.51 28.4206 -57.8274 31.4184 -3835.59 ENERGY: 3131 2597.7901 3610.7660 5548.1513 9.2697 -91060.3464 2454.0348 0.0000 0.0000 0.0000 -76840.3344 0.0000 -76840.3344 -76840.3344 0.0000 -4147.3412 -4152.8555 329585.6008 -4147.3412 -4152.8555 PRESSURE: 3132 -4284.54 -60.7846 -53.972 -60.7846 -4330.45 28.8354 -53.972 28.8354 -3827.18 GPRESSURE: 3132 -4286.47 -58.628 -61.8449 -60.2739 -4333.12 28.7236 -59.1669 31.0317 -3836.63 ENERGY: 3132 2600.2785 3612.1517 5548.0861 9.1807 -91065.1943 2456.7705 0.0000 0.0000 0.0000 -76838.7268 0.0000 -76838.7268 -76838.7268 0.0000 -4147.3911 -4152.0713 329585.6008 -4147.3911 -4152.0713 LINE MINIMIZER BRACKET: DX 0.000472354 0.000944707 DU -0.839879 1.60764 DUDX -3071.51 -658.89 4204.43 PRESSURE: 3133 -4284.25 -63.4143 -56.0169 -63.4143 -4327.91 29.3323 -56.0169 29.3323 -3829.07 GPRESSURE: 3133 -4289.06 -62.1965 -61.479 -63.5585 -4333.47 28.4716 -58.019 31.3752 -3835.72 ENERGY: 3133 2597.9429 3610.9061 5548.1395 9.2554 -91061.0327 2454.3901 0.0000 0.0000 0.0000 -76840.3988 0.0000 -76840.3988 -76840.3988 0.0000 -4147.0801 -4152.7484 329585.6008 -4147.0801 -4152.7484 LINE MINIMIZER BRACKET: DX 0.000131842 0.000812865 DU -0.064331 1.67197 DUDX -658.89 16.5876 4204.43 PRESSURE: 3134 -4284.29 -63.4641 -56.0483 -63.4641 -4327.9 29.3377 -56.0483 29.3377 -3829.13 GPRESSURE: 3134 -4289.11 -62.2625 -61.4711 -63.6178 -4333.47 28.4643 -57.9985 31.3786 -3835.71 ENERGY: 3134 2597.9247 3610.8913 5548.1407 9.2568 -91060.9667 2454.3542 0.0000 0.0000 0.0000 -76840.3990 0.0000 -76840.3990 -76840.3990 0.0000 -4147.1052 -4152.7622 329585.6008 -4147.1052 -4152.7622 LINE MINIMIZER BRACKET: DX 0.000118658 1.31842e-05 DU -0.064608 0.000276987 DUDX -658.89 -50.9533 16.5876 PRESSURE: 3135 -4284.28 -63.4517 -56.0397 -63.4517 -4327.91 29.3365 -56.0397 29.3365 -3829.12 GPRESSURE: 3135 -4289.09 -62.2447 -61.4762 -63.6019 -4333.48 28.4676 -58.0083 31.3779 -3835.71 ENERGY: 3135 2597.9311 3610.8965 5548.1403 9.2563 -91060.9937 2454.3669 0.0000 0.0000 0.0000 -76840.4026 0.0000 -76840.4026 -76840.4026 0.0000 -4147.1005 -4152.7615 329585.6008 -4147.1005 -4152.7615 LINE MINIMIZER BRACKET: DX 4.66757e-06 8.51662e-06 DU -0.00357984 0.00385683 DUDX -50.9533 -27.0497 16.5876 PRESSURE: 3136 -4284.28 -63.4473 -56.0386 -63.4473 -4327.91 29.3351 -56.0386 29.3351 -3829.11 GPRESSURE: 3136 -4289.09 -62.2389 -61.4775 -63.5967 -4333.47 28.467 -58.0106 31.3767 -3835.72 ENERGY: 3136 2597.9322 3610.8975 5548.1402 9.2562 -91060.9972 2454.3692 0.0000 0.0000 0.0000 -76840.4018 0.0000 -76840.4018 -76840.4018 0.0000 -4147.0979 -4152.7596 329585.6008 -4147.0979 -4152.7596 LINE MINIMIZER BRACKET: DX 4.66757e-06 8.51662e-07 DU -0.00357984 0.000768563 DUDX -50.9533 -27.0497 -22.6875 PRESSURE: 3137 -4284.28 -63.4517 -56.0397 -63.4517 -4327.91 29.3365 -56.0397 29.3365 -3829.12 GPRESSURE: 3137 -4289.09 -62.2447 -61.4762 -63.6019 -4333.48 28.4676 -58.0083 31.3779 -3835.71 ENERGY: 3137 2597.9311 3610.8965 5548.1403 9.2563 -91060.9937 2454.3669 0.0000 0.0000 0.0000 -76840.4026 0.0000 -76840.4026 -76840.4026 0.0000 -4147.1005 -4152.7615 329585.6008 -4147.1005 -4152.7615 LINE MINIMIZER REDUCING GRADIENT FROM 4814.47 TO 4.81447 PRESSURE: 3138 -4287.74 -64.8615 -57.9463 -64.8615 -4334.35 30.2319 -57.9463 30.2319 -3831.42 GPRESSURE: 3138 -4289.12 -63.3846 -62.3964 -65.2019 -4334.57 29.0021 -59.9908 31.4515 -3833.14 ENERGY: 3138 2599.0573 3611.8378 5548.0939 9.2807 -91065.9131 2455.3049 0.0000 0.0000 0.0000 -76842.3385 0.0000 -76842.3385 -76842.3385 0.0000 -4151.1678 -4152.2798 329585.6008 -4151.1678 -4152.2798 PRESSURE: 3139 -4292.25 -66.2906 -59.7155 -66.2906 -4341.92 31.0153 -59.7155 31.0153 -3834.7 GPRESSURE: 3139 -4289.19 -64.5473 -63.171 -66.8173 -4335.73 29.4012 -61.839 31.3814 -3830.63 ENERGY: 3139 2600.8870 3612.9505 5548.0593 9.3193 -91070.8392 2456.3365 0.0000 0.0000 0.0000 -76843.2865 0.0000 -76843.2865 -76843.2865 0.0000 -4156.2869 -4151.8496 329585.6008 -4156.2869 -4151.8496 PRESSURE: 3140 -4304.25 -69.0731 -63.4135 -69.0731 -4360.33 32.8137 -63.4135 32.8137 -3844.26 GPRESSURE: 3140 -4289.28 -66.8216 -64.8487 -69.9794 -4338.1 30.3663 -65.6933 31.4084 -3825.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2606.6585 3615.6903 5548.0253 9.4388 -91080.6556 2458.6862 0.0000 0.0000 0.0000 -76842.1563 0.0000 -76842.1563 -76842.1563 0.0000 -4169.6130 -4151.0629 329585.6008 -4169.6130 -4151.0629 LINE MINIMIZER BRACKET: DX 0.000494485 0.000988971 DU -0.948027 1.13016 DUDX -2830.74 -844.44 3145.99 PRESSURE: 3141 -4294.39 -66.8672 -60.5089 -66.8672 -4345.4 31.4187 -60.5089 31.4187 -3836.36 GPRESSURE: 3141 -4289.14 -65.0143 -63.5361 -67.4708 -4336.16 29.6333 -62.6656 31.4147 -3829.55 ENERGY: 3141 2601.8774 3613.4753 5548.0482 9.3400 -91072.8797 2456.8036 0.0000 0.0000 0.0000 -76843.3352 0.0000 -76843.3352 -76843.3352 0.0000 -4158.7163 -4151.6171 329585.6008 -4158.7163 -4151.6171 LINE MINIMIZER BRACKET: DX 0.000210126 0.000778845 DU -0.0487369 1.1789 DUDX -844.44 0.99566 3145.99 LINE MINIMIZER REDUCING GRADIENT FROM 6055.65 TO 6.05565 PRESSURE: 3142 -4295.57 -65.878 -60.3074 -65.878 -4344.06 29.4813 -60.3074 29.4813 -3836.77 GPRESSURE: 3142 -4289.12 -64.1348 -61.4433 -66.7025 -4332.97 28.0998 -61.5893 30.1411 -3827.69 ENERGY: 3142 2601.8528 3613.8727 5548.0172 9.4144 -91076.2273 2457.7118 0.0000 0.0000 0.0000 -76845.3583 0.0000 -76845.3583 -76845.3583 0.0000 -4158.8022 -4149.9262 329585.6008 -4158.8022 -4149.9262 PRESSURE: 3143 -4298.2 -64.8566 -60.0794 -64.8566 -4344.33 27.5427 -60.0794 27.5427 -3838.42 GPRESSURE: 3143 -4289.3 -63.2297 -59.3155 -65.9065 -4330.03 26.5338 -60.4875 28.8305 -3825.9 ENERGY: 3143 2602.7106 3614.4774 5548.0025 9.5011 -91079.6807 2458.7337 0.0000 0.0000 0.0000 -76846.2554 0.0000 -76846.2554 -76846.2554 0.0000 -4160.3204 -4148.4072 329585.6008 -4160.3204 -4148.4072 PRESSURE: 3144 -4307.02 -62.8256 -59.7185 -62.8256 -4348.85 23.7947 -59.7185 23.7947 -3845.45 GPRESSURE: 3144 -4289.41 -61.4629 -55.1193 -64.3709 -4324.08 23.4643 -58.3492 26.2828 -3822.55 ENERGY: 3144 2607.0811 3616.3083 5548.0218 9.7109 -91086.4381 2461.1269 0.0000 0.0000 0.0000 -76844.1891 0.0000 -76844.1891 -76844.1891 0.0000 -4167.1032 -4145.3456 329585.6008 -4167.1032 -4145.3456 LINE MINIMIZER BRACKET: DX 0.000436586 0.000873171 DU -0.897145 2.06637 DUDX -3280.27 -496.228 5112.5 PRESSURE: 3145 -4298.81 -64.6484 -60.078 -64.6484 -4344.53 27.1541 -60.078 27.1541 -3838.91 GPRESSURE: 3145 -4289.27 -63.0462 -58.9322 -65.7446 -4329.42 26.2186 -60.3087 28.5636 -3825.56 ENERGY: 3145 2602.9881 3614.6232 5548.0015 9.5199 -91080.3454 2458.9519 0.0000 0.0000 0.0000 -76846.2608 0.0000 -76846.2608 -76846.2608 0.0000 -4160.7505 -4148.0797 329585.6008 -4160.7505 -4148.0797 LINE MINIMIZER BRACKET: DX 8.73171e-05 0.000785854 DU -0.00537253 2.07174 DUDX -496.228 61.6717 5112.5 PRESSURE: 3146 -4298.66 -64.6922 -60.0683 -64.6922 -4344.47 27.2506 -60.0683 27.2506 -3838.79 GPRESSURE: 3146 -4289.27 -63.084 -59.0176 -65.7767 -4329.57 26.2955 -60.3447 28.6294 -3825.64 ENERGY: 3146 2602.9153 3614.5859 5548.0017 9.5151 -91080.1791 2458.8969 0.0000 0.0000 0.0000 -76846.2642 0.0000 -76846.2642 -76846.2642 0.0000 -4160.6380 -4148.1617 329585.6008 -4160.6380 -4148.1617 LINE MINIMIZER BRACKET: DX 6.54626e-05 2.18546e-05 DU -0.00876019 0.00338766 DUDX -496.228 -78.1161 61.6717 PRESSURE: 3147 -4298.68 -64.6856 -60.0703 -64.6856 -4344.48 27.2351 -60.0703 27.2351 -3838.8 GPRESSURE: 3147 -4289.27 -63.0781 -59.0041 -65.7724 -4329.54 26.2837 -60.3393 28.6185 -3825.62 ENERGY: 3147 2602.9274 3614.5921 5548.0017 9.5159 -91080.2047 2458.9061 0.0000 0.0000 0.0000 -76846.2616 0.0000 -76846.2616 -76846.2616 0.0000 -4160.6540 -4148.1454 329585.6008 -4160.6540 -4148.1454 LINE MINIMIZER BRACKET: DX 6.54626e-05 3.66154e-06 DU -0.00876019 0.00260266 DUDX -496.228 -78.1161 -54.702 PRESSURE: 3148 -4298.66 -64.6922 -60.0683 -64.6922 -4344.47 27.2506 -60.0683 27.2506 -3838.79 GPRESSURE: 3148 -4289.27 -63.084 -59.0176 -65.7767 -4329.57 26.2955 -60.3447 28.6294 -3825.64 ENERGY: 3148 2602.9153 3614.5859 5548.0017 9.5151 -91080.1791 2458.8969 0.0000 0.0000 0.0000 -76846.2642 0.0000 -76846.2642 -76846.2642 0.0000 -4160.6380 -4148.1617 329585.6008 -4160.6380 -4148.1617 LINE MINIMIZER REDUCING GRADIENT FROM 5692.97 TO 5.69297 PRESSURE: 3149 -4296.75 -64.645 -60.2765 -64.645 -4339.74 25.8509 -60.2765 25.8509 -3833.62 GPRESSURE: 3149 -4292.02 -63.5377 -58.6779 -65.5656 -4330.39 25.9954 -60.6625 28.891 -3827.92 ENERGY: 3149 2600.9176 3614.1890 5547.9570 9.5361 -91080.6115 2459.7265 0.0000 0.0000 0.0000 -76848.2853 0.0000 -76848.2853 -76848.2853 0.0000 -4156.7023 -4150.1097 329585.6008 -4156.7023 -4150.1097 PRESSURE: 3150 -4295.94 -64.5437 -60.4354 -64.5437 -4336.46 24.474 -60.4354 24.474 -3829.51 GPRESSURE: 3150 -4294.68 -63.9483 -58.2718 -65.315 -4331.39 25.6878 -60.9288 29.15 -3830.18 TIMING: 3150 CPU: 1221.78, 0.383092/step Wall: 1221.78, 0.383092/step, 0.0904523 hours remaining, 2553.117188 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 2599.6594 3613.9874 5547.9254 9.5654 -91081.0460 2460.6667 0.0000 0.0000 0.0000 -76849.2417 0.0000 -76849.2417 -76849.2417 0.0000 -4153.9721 -4152.0838 329585.6008 -4153.9721 -4152.0838 PRESSURE: 3151 -4298.17 -64.3352 -60.7943 -64.3352 -4333.69 22.0329 -60.7943 22.0329 -3824.82 GPRESSURE: 3151 -4300.28 -64.834 -57.4529 -64.8503 -4333.36 25.3173 -61.4858 29.9121 -3834.97 ENERGY: 3151 2599.3759 3614.1693 5547.9015 9.6490 -91082.0089 2462.8871 0.0000 0.0000 0.0000 -76848.0261 0.0000 -76848.0261 -76848.0261 0.0000 -4152.2293 -4156.2029 329585.6008 -4152.2293 -4156.2029 LINE MINIMIZER BRACKET: DX 0.000451747 0.000903494 DU -0.956416 1.21562 DUDX -3373.83 -1044.61 3663.9 PRESSURE: 3152 -4296.05 -64.456 -60.5453 -64.456 -4335.43 23.9251 -60.5453 23.9251 -3828.08 GPRESSURE: 3152 -4295.93 -64.0945 -58.1268 -65.1658 -4331.83 25.6016 -61.0846 29.3091 -3831.19 ENERGY: 3152 2599.3425 3613.9605 5547.9157 9.5808 -91081.2615 2461.1129 0.0000 0.0000 0.0000 -76849.3490 0.0000 -76849.3490 -76849.3490 0.0000 -4153.1866 -4152.9810 329585.6008 -4153.1866 -4152.9810 LINE MINIMIZER BRACKET: DX 0.000197441 0.000706053 DU -0.107328 1.32295 DUDX -1044.61 -22.2011 3663.9 PRESSURE: 3153 -4296.12 -64.461 -60.5642 -64.461 -4335.11 23.7598 -60.5642 23.7598 -3827.63 GPRESSURE: 3153 -4296.35 -64.1812 -58.0548 -65.1463 -4331.98 25.5999 -61.1206 29.3962 -3831.56 ENERGY: 3153 2599.2636 3613.9600 5547.9129 9.5868 -91081.3348 2461.2777 0.0000 0.0000 0.0000 -76849.3339 0.0000 -76849.3339 -76849.3339 0.0000 -4152.9571 -4153.2979 329585.6008 -4152.9571 -4153.2979 LINE MINIMIZER BRACKET: DX 0.000197441 7.06053e-05 DU -0.107328 0.0151285 DUDX -1044.61 -22.2011 344.302 PRESSURE: 3154 -4296.06 -64.4645 -60.5365 -64.4645 -4335.4 23.9078 -60.5365 23.9078 -3828.03 GPRESSURE: 3154 -4295.97 -64.1111 -58.109 -65.1719 -4331.85 25.6006 -61.0778 29.3172 -3831.22 ENERGY: 3154 2599.3338 3613.9602 5547.9154 9.5814 -91081.2692 2461.1292 0.0000 0.0000 0.0000 -76849.3491 0.0000 -76849.3491 -76849.3491 0.0000 -4153.1628 -4153.0130 329585.6008 -4153.1628 -4153.0130 LINE MINIMIZER BRACKET: DX 7.06053e-06 6.35447e-05 DU -6.96452e-05 0.0151981 DUDX -22.2011 14.4004 344.302 PRESSURE: 3155 -4296.05 -64.4625 -60.5394 -64.4625 -4335.41 23.9121 -60.5394 23.9121 -3828.04 GPRESSURE: 3155 -4295.95 -64.1069 -58.1146 -65.1706 -4331.84 25.6 -61.0802 29.314 -3831.2 ENERGY: 3155 2599.3363 3613.9603 5547.9155 9.5813 -91081.2638 2461.1244 0.0000 0.0000 0.0000 -76849.3460 0.0000 -76849.3460 -76849.3460 0.0000 -4153.1663 -4152.9999 329585.6008 -4153.1663 -4152.9999 LINE MINIMIZER BRACKET: DX 2.09513e-06 6.35447e-05 DU -0.00305795 0.0151981 DUDX 3.52499 14.4004 344.302 PRESSURE: 3156 -4296.06 -64.4645 -60.5365 -64.4645 -4335.4 23.9078 -60.5365 23.9078 -3828.03 GPRESSURE: 3156 -4295.97 -64.1111 -58.109 -65.1719 -4331.85 25.6006 -61.0778 29.3172 -3831.22 ENERGY: 3156 2599.3338 3613.9602 5547.9154 9.5814 -91081.2692 2461.1292 0.0000 0.0000 0.0000 -76849.3491 0.0000 -76849.3491 -76849.3491 0.0000 -4153.1628 -4153.0130 329585.6008 -4153.1628 -4153.0130 LINE MINIMIZER REDUCING GRADIENT FROM 5242.3 TO 5.2423 PRESSURE: 3157 -4291.63 -64.9242 -61.4135 -64.9242 -4332.82 25.6758 -61.4135 25.6758 -3821.8 GPRESSURE: 3157 -4293.08 -65.0694 -59.9311 -65.9087 -4331.19 27.0119 -62.6568 30.3728 -3827.3 ENERGY: 3157 2598.2694 3613.7505 5547.8683 9.5370 -91082.4340 2461.7769 0.0000 0.0000 0.0000 -76851.2319 0.0000 -76851.2319 -76851.2319 0.0000 -4148.7514 -4150.5202 329585.6008 -4148.7514 -4150.5202 PRESSURE: 3158 -4288.38 -65.3884 -62.3278 -65.3884 -4331.34 27.5314 -62.3278 27.5314 -3816.59 GPRESSURE: 3158 -4290.28 -66.0526 -61.7693 -66.6713 -4330.44 28.477 -64.2673 31.4764 -3823.42 ENERGY: 3158 2597.9424 3613.7247 5547.8361 9.5081 -91083.5791 2462.5293 0.0000 0.0000 0.0000 -76852.0385 0.0000 -76852.0385 -76852.0385 0.0000 -4145.4366 -4148.0458 329585.6008 -4145.4366 -4148.0458 PRESSURE: 3159 -4285.44 -66.2018 -64.2151 -66.2018 -4332.21 31.2632 -64.2151 31.2632 -3809.47 GPRESSURE: 3159 -4284.99 -67.9488 -65.4513 -68.1156 -4329.26 31.3542 -67.5374 33.6282 -3815.98 ENERGY: 3159 2599.5091 3614.2248 5547.8160 9.4966 -91086.0505 2464.3577 0.0000 0.0000 0.0000 -76850.6464 0.0000 -76850.6464 -76850.6464 0.0000 -4142.3747 -4143.4102 329585.6008 -4142.3747 -4143.4102 LINE MINIMIZER BRACKET: DX 0.000463757 0.000927514 DU -0.806598 1.39203 DUDX -3000.53 -750.24 3788.48 PRESSURE: 3160 -4287.59 -65.5174 -62.6375 -65.5174 -4331.14 28.1309 -62.6375 28.1309 -3815.13 GPRESSURE: 3160 -4289.39 -66.3579 -62.384 -66.9005 -4330.22 28.9393 -64.808 31.8187 -3822.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2597.9976 3613.7569 5547.8286 9.5019 -91083.9929 2462.8038 0.0000 0.0000 0.0000 -76852.1041 0.0000 -76852.1041 -76852.1041 0.0000 -4144.6183 -4147.2656 329585.6008 -4144.6183 -4147.2656 LINE MINIMIZER BRACKET: DX 0.000154563 0.000772952 DU -0.0656641 1.45769 DUDX -750.24 2.08402 3788.48 LINE MINIMIZER REDUCING GRADIENT FROM 5924.03 TO 5.92403 PRESSURE: 3161 -4293.5 -63.5281 -63.1138 -63.5281 -4333 27.8468 -63.1138 27.8468 -3819.88 GPRESSURE: 3161 -4291.27 -64.4632 -63.0278 -65.3909 -4329.02 27.6203 -65.1346 30.0705 -3820.86 ENERGY: 3161 2598.7893 3614.0576 5547.7547 9.4603 -91087.8238 2463.7802 0.0000 0.0000 0.0000 -76853.9817 0.0000 -76853.9817 -76853.9817 0.0000 -4148.7945 -4147.0516 329585.6008 -4148.7945 -4147.0516 PRESSURE: 3162 -4300.73 -61.5954 -63.5923 -61.5954 -4336.29 27.6179 -63.5923 27.6179 -3826.01 GPRESSURE: 3162 -4293.25 -62.6336 -63.655 -63.9427 -4327.93 26.3408 -65.4576 28.3561 -3819.8 ENERGY: 3162 2600.5331 3614.5875 5547.6944 9.4334 -91091.7438 2464.8802 0.0000 0.0000 0.0000 -76854.6151 0.0000 -76854.6151 -76854.6151 0.0000 -4154.3420 -4146.9913 329585.6008 -4154.3420 -4146.9913 PRESSURE: 3163 -4319 -57.7974 -64.5268 -57.7974 -4347.06 27.1262 -64.5268 27.1262 -3841.73 GPRESSURE: 3163 -4297.34 -59.0948 -64.8408 -61.1554 -4326.01 23.6883 -66.0721 24.8359 -3817.8 ENERGY: 3163 2606.8850 3616.3369 5547.6146 9.4235 -91099.6102 2467.4631 0.0000 0.0000 0.0000 -76851.8872 0.0000 -76851.8872 -76851.8872 0.0000 -4169.2615 -4147.0520 329585.6008 -4169.2615 -4147.0520 LINE MINIMIZER BRACKET: DX 0.000433916 0.000867831 DU -0.633445 2.72799 DUDX -2890.37 153.9 6294.95 PRESSURE: 3164 -4299.93 -61.7859 -63.5612 -61.7859 -4335.92 27.6331 -63.5612 27.6331 -3825.32 GPRESSURE: 3164 -4293.02 -62.8141 -63.6089 -64.0835 -4328.05 26.4626 -65.4427 28.5223 -3819.88 ENERGY: 3164 2600.3158 3614.5242 5547.6998 9.4354 -91091.3452 2464.7646 0.0000 0.0000 0.0000 -76854.6054 0.0000 -76854.6054 -76854.6054 0.0000 -4153.7226 -4146.9873 329585.6008 -4153.7226 -4146.9873 LINE MINIMIZER BRACKET: DX 4.33916e-05 0.000867831 DU -0.00979526 2.72799 DUDX -151.111 153.9 6294.95 PRESSURE: 3165 -4300.57 -61.6349 -63.5811 -61.6349 -4336.22 27.6248 -63.5811 27.6248 -3825.88 GPRESSURE: 3165 -4293.2 -62.671 -63.6411 -63.9725 -4327.96 26.3693 -65.4496 28.3935 -3819.83 ENERGY: 3165 2600.4883 3614.5745 5547.6955 9.4338 -91091.6689 2464.8567 0.0000 0.0000 0.0000 -76854.6202 0.0000 -76854.6202 -76854.6202 0.0000 -4154.2225 -4146.9976 329585.6008 -4154.2225 -4146.9976 LINE MINIMIZER BRACKET: DX 3.45964e-05 8.79511e-06 DU -0.0148327 0.00503743 DUDX -151.111 91.987 153.9 PRESSURE: 3166 -4300.5 -61.6485 -63.5805 -61.6485 -4336.19 27.6228 -63.5805 27.6228 -3825.83 GPRESSURE: 3166 -4293.18 -62.6837 -63.6389 -63.982 -4327.97 26.3758 -65.4499 28.4036 -3819.84 ENERGY: 3166 2600.4708 3614.5694 5547.6959 9.4339 -91091.6366 2464.8474 0.0000 0.0000 0.0000 -76854.6191 0.0000 -76854.6191 -76854.6191 0.0000 -4154.1721 -4146.9968 329585.6008 -4154.1721 -4146.9968 LINE MINIMIZER BRACKET: DX 3.45964e-06 8.79511e-06 DU -0.00104008 0.00503743 DUDX 67.6271 91.987 153.9 PRESSURE: 3167 -4300.57 -61.6349 -63.5811 -61.6349 -4336.22 27.6248 -63.5811 27.6248 -3825.88 GPRESSURE: 3167 -4293.2 -62.671 -63.6411 -63.9725 -4327.96 26.3693 -65.4496 28.3935 -3819.83 ENERGY: 3167 2600.4883 3614.5745 5547.6955 9.4338 -91091.6689 2464.8567 0.0000 0.0000 0.0000 -76854.6202 0.0000 -76854.6202 -76854.6202 0.0000 -4154.2225 -4146.9976 329585.6008 -4154.2225 -4146.9976 LINE MINIMIZER REDUCING GRADIENT FROM 4845.64 TO 4.84564 PRESSURE: 3168 -4303.34 -61.531 -62.7896 -61.531 -4337.08 27.248 -62.7896 27.248 -3828.59 GPRESSURE: 3168 -4293.96 -62.505 -61.9487 -63.7362 -4328.01 25.6936 -64.263 27.8317 -3819.46 ENERGY: 3168 2601.6481 3614.4871 5547.6045 9.3941 -91095.3683 2465.7381 0.0000 0.0000 0.0000 -76856.4964 0.0000 -76856.4964 -76856.4964 0.0000 -4156.3369 -4147.1454 329585.6008 -4156.3369 -4147.1454 PRESSURE: 3169 -4307.21 -61.4403 -61.9558 -61.4403 -4339.09 26.7942 -61.9558 26.7942 -3832.24 GPRESSURE: 3169 -4294.81 -62.3615 -60.2088 -63.5126 -4328.12 24.9356 -63.0296 27.1856 -3819.11 ENERGY: 3169 2603.4074 3614.5678 5547.5267 9.3665 -91099.1057 2466.7269 0.0000 0.0000 0.0000 -76857.5103 0.0000 -76857.5103 -76857.5103 0.0000 -4159.5119 -4147.3456 329585.6008 -4159.5119 -4147.3456 PRESSURE: 3170 -4317.84 -61.237 -60.2678 -61.237 -4346.2 26.0889 -60.2678 26.0889 -3842.33 GPRESSURE: 3170 -4296.32 -62.0802 -56.6938 -63.0726 -4328.23 23.6068 -60.5588 26.0956 -3818.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2608.7291 3615.2330 5547.4108 9.3480 -91106.4794 2469.0357 0.0000 0.0000 0.0000 -76856.7228 0.0000 -76856.7228 -76856.7228 0.0000 -4168.7872 -4147.6479 329585.6008 -4168.7872 -4147.6479 LINE MINIMIZER BRACKET: DX 0.000473698 0.000947397 DU -1.01394 0.787509 DUDX -2979.01 -1105.67 2672.2 PRESSURE: 3171 -4309.85 -61.3922 -61.4541 -61.3922 -4340.67 26.6143 -61.4541 26.6143 -3834.67 GPRESSURE: 3171 -4295.27 -62.2855 -59.1883 -63.3883 -4328.14 24.5782 -62.2993 26.8965 -3818.84 ENERGY: 3171 2604.6807 3614.6892 5547.4882 9.3563 -91101.1980 2467.3404 0.0000 0.0000 0.0000 -76857.6433 0.0000 -76857.6433 -76857.6433 0.0000 -4161.7313 -4147.4140 329585.6008 -4161.7313 -4147.4140 LINE MINIMIZER BRACKET: DX 0.000270408 0.000676989 DU -0.132962 0.920471 DUDX -1105.67 -32.3996 2672.2 PRESSURE: 3172 -4310.59 -61.3975 -61.3297 -61.3975 -4341.17 26.5781 -61.3297 26.5781 -3835.39 GPRESSURE: 3172 -4295.4 -62.2858 -58.9332 -63.3783 -4328.2 24.4995 -62.1197 26.8339 -3818.83 ENERGY: 3172 2605.0302 3614.7282 5547.4792 9.3543 -91101.7604 2467.4996 0.0000 0.0000 0.0000 -76857.6689 0.0000 -76857.6689 -76857.6689 0.0000 -4162.3838 -4147.4765 329585.6008 -4162.3838 -4147.4765 LINE MINIMIZER BRACKET: DX 6.76989e-05 0.00060929 DU -0.0256218 0.946093 DUDX -32.3996 236.794 2672.2 PRESSURE: 3173 -4310.46 -61.4039 -61.3642 -61.4039 -4341.09 26.5824 -61.3642 26.5824 -3835.25 GPRESSURE: 3173 -4295.39 -62.2937 -58.9937 -63.3871 -4328.2 24.5124 -62.1643 26.8439 -3818.83 ENERGY: 3173 2604.9620 3614.7204 5547.4809 9.3547 -91101.6596 2467.4688 0.0000 0.0000 0.0000 -76857.6729 0.0000 -76857.6729 -76857.6729 0.0000 -4162.2654 -4147.4730 329585.6008 -4162.2654 -4147.4730 LINE MINIMIZER BRACKET: DX 5.46714e-05 1.30275e-05 DU -0.0295949 0.00397312 DUDX -32.3996 184.985 236.794 PRESSURE: 3174 -4310.38 -61.4064 -61.3771 -61.4064 -4341.03 26.5829 -61.3771 26.5829 -3835.17 GPRESSURE: 3174 -4295.37 -62.2965 -59.0197 -63.3912 -4328.19 24.517 -62.1832 26.8474 -3818.83 ENERGY: 3174 2604.9257 3614.7163 5547.4818 9.3549 -91101.5977 2467.4523 0.0000 0.0000 0.0000 -76857.6667 0.0000 -76857.6667 -76857.6667 0.0000 -4162.1930 -4147.4618 329585.6008 -4162.1930 -4147.4618 LINE MINIMIZER BRACKET: DX 6.96217e-06 1.30275e-05 DU -0.00622812 0.00397312 DUDX 157.254 184.985 236.794 PRESSURE: 3175 -4310.46 -61.4039 -61.3642 -61.4039 -4341.09 26.5824 -61.3642 26.5824 -3835.25 GPRESSURE: 3175 -4295.39 -62.2937 -58.9937 -63.3871 -4328.2 24.5124 -62.1643 26.8439 -3818.83 ENERGY: 3175 2604.9620 3614.7204 5547.4809 9.3547 -91101.6596 2467.4688 0.0000 0.0000 0.0000 -76857.6729 0.0000 -76857.6729 -76857.6729 0.0000 -4162.2654 -4147.4730 329585.6008 -4162.2654 -4147.4730 LINE MINIMIZER REDUCING GRADIENT FROM 5160.24 TO 5.16024 PRESSURE: 3176 -4302.42 -61.3586 -60.8737 -61.3586 -4333.94 27.5297 -60.8737 27.5297 -3823.68 GPRESSURE: 3176 -4291.73 -62.7108 -59.2 -63.1323 -4326.45 25.6464 -62.3071 27.8529 -3813.4 ENERGY: 3176 2603.6190 3614.0054 5547.4966 9.3494 -91101.7376 2467.8474 0.0000 0.0000 0.0000 -76859.4198 0.0000 -76859.4198 -76859.4198 0.0000 -4153.3466 -4143.8599 329585.6008 -4153.3466 -4143.8599 PRESSURE: 3177 -4295.62 -61.3294 -60.5141 -61.3294 -4328.22 28.5833 -60.5141 28.5833 -3813.33 GPRESSURE: 3177 -4288.2 -63.1615 -59.5247 -62.9098 -4324.96 26.8825 -62.5742 28.9647 -3808.18 ENERGY: 3177 2602.9853 3613.4639 5547.5221 9.3518 -91101.9805 2468.3465 0.0000 0.0000 0.0000 -76860.3109 0.0000 -76860.3109 -76860.3109 0.0000 -4145.7205 -4140.4485 329585.6008 -4145.7205 -4140.4485 PRESSURE: 3178 -4285.23 -61.309 -59.5513 -61.309 -4320.12 30.697 -59.5513 30.697 -3795.45 GPRESSURE: 3178 -4281.07 -64.1668 -59.9106 -62.5504 -4321.86 29.3492 -62.85 31.1748 -3797.57 ENERGY: 3178 2603.8582 3612.9002 5547.6023 9.3799 -91102.3309 2469.7168 0.0000 0.0000 0.0000 -76858.8734 0.0000 -76858.8734 -76858.8734 0.0000 -4133.6013 -4133.5006 329585.6008 -4133.6013 -4133.5006 LINE MINIMIZER BRACKET: DX 0.00045033 0.00090066 DU -0.891043 1.43742 DUDX -2935.16 -699.177 3818.32 PRESSURE: 3179 -4293.7 -61.3406 -60.3507 -61.3406 -4326.58 28.8951 -60.3507 28.8951 -3810.35 GPRESSURE: 3179 -4287.07 -63.3242 -59.5712 -62.8624 -4324.39 27.2484 -62.5999 29.29 -3806.57 ENERGY: 3179 2602.9336 3613.3334 5547.5318 9.3541 -91101.9935 2468.5229 0.0000 0.0000 0.0000 -76860.3177 0.0000 -76860.3177 -76860.3177 0.0000 -4143.5440 -4139.3427 329585.6008 -4143.5440 -4139.3427 LINE MINIMIZER BRACKET: DX 0.000137186 0.000763474 DU -0.00686444 1.44429 DUDX -699.177 -15.3286 3818.32 PRESSURE: 3180 -4292.73 -61.3378 -60.2607 -61.3378 -4325.78 29.0741 -60.2607 29.0741 -3808.73 GPRESSURE: 3180 -4286.49 -63.4056 -59.5948 -62.8294 -4324.13 27.4579 -62.6133 29.4768 -3805.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2602.9335 3613.2677 5547.5376 9.3557 -91102.0330 2468.6260 0.0000 0.0000 0.0000 -76860.3125 0.0000 -76860.3125 -76860.3125 0.0000 -4142.4146 -4138.7642 329585.6008 -4142.4146 -4138.7642 LINE MINIMIZER BRACKET: DX 0.000137186 7.63474e-05 DU -0.00686444 0.00524062 DUDX -699.177 -15.3286 365.6 PRESSURE: 3181 -4293.6 -61.3445 -60.3384 -61.3445 -4326.5 28.912 -60.3384 28.912 -3810.17 GPRESSURE: 3181 -4287.01 -63.3362 -59.5705 -62.8632 -4324.36 27.2688 -62.5986 29.3077 -3806.47 ENERGY: 3181 2602.9327 3613.3266 5547.5324 9.3543 -91101.9919 2468.5330 0.0000 0.0000 0.0000 -76860.3130 0.0000 -76860.3130 -76860.3130 0.0000 -4143.4231 -4139.2784 329585.6008 -4143.4231 -4139.2784 LINE MINIMIZER BRACKET: DX 0.000137186 7.63474e-06 DU -0.00686444 0.00475842 DUDX -699.177 -15.3286 22.7477 PRESSURE: 3182 -4293.69 -61.3392 -60.3501 -61.3392 -4326.58 28.8984 -60.3501 28.8984 -3810.33 GPRESSURE: 3182 -4287.07 -63.3235 -59.5718 -62.8607 -4324.39 27.2522 -62.6005 29.2938 -3806.55 ENERGY: 3182 2602.9335 3613.3327 5547.5318 9.3541 -91101.9937 2468.5239 0.0000 0.0000 0.0000 -76860.3176 0.0000 -76860.3176 -76860.3176 0.0000 -4143.5322 -4139.3366 329585.6008 -4143.5322 -4139.3366 LINE MINIMIZER BRACKET: DX 0.000137186 7.63474e-07 DU -0.00686444 0.000132639 DUDX -699.177 -15.3286 -11.5218 PRESSURE: 3183 -4293.7 -61.3406 -60.3507 -61.3406 -4326.58 28.8951 -60.3507 28.8951 -3810.35 GPRESSURE: 3183 -4287.07 -63.3242 -59.5712 -62.8624 -4324.39 27.2484 -62.5999 29.29 -3806.57 ENERGY: 3183 2602.9336 3613.3334 5547.5318 9.3541 -91101.9935 2468.5229 0.0000 0.0000 0.0000 -76860.3177 0.0000 -76860.3177 -76860.3177 0.0000 -4143.5440 -4139.3427 329585.6008 -4143.5440 -4139.3427 LINE MINIMIZER REDUCING GRADIENT FROM 5569.87 TO 5.56987 PRESSURE: 3184 -4291.53 -60.4787 -59.6325 -60.4787 -4321.51 28.2471 -59.6325 28.2471 -3803.19 GPRESSURE: 3184 -4289.89 -62.8656 -59.6368 -61.7367 -4325.05 26.3933 -62.2614 28.4678 -3805.3 ENERGY: 3184 2600.8116 3612.7698 5547.5817 9.4092 -91101.8344 2469.1241 0.0000 0.0000 0.0000 -76862.1379 0.0000 -76862.1379 -76862.1379 0.0000 -4138.7453 -4140.0805 329585.6008 -4138.7453 -4140.0805 PRESSURE: 3185 -4290.44 -59.6372 -58.9191 -59.6372 -4317.77 27.5437 -58.9191 27.5437 -3797.34 GPRESSURE: 3185 -4292.65 -62.4487 -59.6973 -60.6427 -4325.82 25.4805 -61.9268 27.5922 -3804.29 ENERGY: 3185 2599.5848 3612.4108 5547.6462 9.4774 -91101.7338 2469.8541 0.0000 0.0000 0.0000 -76862.7604 0.0000 -76862.7604 -76862.7604 0.0000 -4135.1828 -4140.9210 329585.6008 -4135.1828 -4140.9210 PRESSURE: 3186 -4292.07 -58.0623 -57.4675 -58.0623 -4313.83 26.2057 -57.4675 26.2057 -3788.8 GPRESSURE: 3186 -4298.52 -61.7629 -59.7657 -58.596 -4327.3 23.7241 -61.2155 25.9127 -3802.31 ENERGY: 3186 2599.8255 3612.3057 5547.8184 9.6537 -91101.5435 2471.7117 0.0000 0.0000 0.0000 -76860.2285 0.0000 -76860.2285 -76860.2285 0.0000 -4131.5664 -4142.7094 329585.6008 -4131.5664 -4142.7094 LINE MINIMIZER BRACKET: DX 0.000440346 0.000880692 DU -0.622543 2.53191 DUDX -2761.31 56.2801 5736.2 PRESSURE: 3187 -4290.48 -59.731 -58.9841 -59.731 -4318.08 27.6246 -58.9841 27.6246 -3797.85 GPRESSURE: 3187 -4292.35 -62.5005 -59.686 -60.7616 -4325.74 25.5824 -61.9531 27.6916 -3804.36 ENERGY: 3187 2599.6672 3612.4375 5547.6391 9.4700 -91101.7282 2469.7753 0.0000 0.0000 0.0000 -76862.7392 0.0000 -76862.7392 -76862.7392 0.0000 -4135.4682 -4140.8177 329585.6008 -4135.4682 -4140.8177 LINE MINIMIZER BRACKET: DX 4.40346e-05 0.000880692 DU -0.0212941 2.53191 DUDX -226.177 56.2801 5736.2 PRESSURE: 3188 -4290.46 -59.6498 -58.9321 -59.6498 -4317.8 27.551 -58.9321 27.551 -3797.38 GPRESSURE: 3188 -4292.63 -62.4569 -59.7026 -60.6574 -4325.82 25.4901 -61.9355 27.6007 -3804.3 ENERGY: 3188 2599.5926 3612.4133 5547.6455 9.4767 -91101.7357 2469.8462 0.0000 0.0000 0.0000 -76862.7614 0.0000 -76862.7614 -76862.7614 0.0000 -4135.2137 -4140.9135 329585.6008 -4135.2137 -4140.9135 LINE MINIMIZER BRACKET: DX 3.96311e-05 4.40346e-06 DU -0.0222265 0.000932441 DUDX -226.177 27.9784 56.2801 PRESSURE: 3189 -4290.46 -59.6528 -58.9275 -59.6528 -4317.82 27.5601 -58.9275 27.5601 -3797.43 GPRESSURE: 3189 -4292.61 -62.4561 -59.6911 -60.6626 -4325.81 25.5009 -61.9267 27.6118 -3804.3 ENERGY: 3189 2599.5998 3612.4157 5547.6448 9.4760 -91101.7350 2469.8391 0.0000 0.0000 0.0000 -76862.7597 0.0000 -76862.7597 -76862.7597 0.0000 -4135.2389 -4140.9040 329585.6008 -4135.2389 -4140.9040 LINE MINIMIZER BRACKET: DX 3.96311e-06 4.40346e-06 DU -0.00166681 0.000932441 DUDX 2.55267 27.9784 56.2801 PRESSURE: 3190 -4290.46 -59.6498 -58.9321 -59.6498 -4317.8 27.551 -58.9321 27.551 -3797.38 GPRESSURE: 3190 -4292.63 -62.4569 -59.7026 -60.6574 -4325.82 25.4901 -61.9355 27.6007 -3804.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2599.5926 3612.4133 5547.6455 9.4767 -91101.7357 2469.8462 0.0000 0.0000 0.0000 -76862.7614 0.0000 -76862.7614 -76862.7614 0.0000 -4135.2137 -4140.9135 329585.6008 -4135.2137 -4140.9135 LINE MINIMIZER REDUCING GRADIENT FROM 5128.68 TO 5.12868 PRESSURE: 3191 -4289.56 -60.0391 -58.9732 -60.0391 -4317.27 27.1083 -58.9732 27.1083 -3796.19 GPRESSURE: 3191 -4291.3 -63.0033 -58.874 -60.7092 -4324.2 24.5901 -61.1824 27.1586 -3801.6 ENERGY: 3191 2599.6396 3612.2836 5547.6504 9.5483 -91104.4262 2470.6597 0.0000 0.0000 0.0000 -76864.6446 0.0000 -76864.6446 -76864.6446 0.0000 -4134.3388 -4139.0351 329585.6008 -4134.3388 -4139.0351 PRESSURE: 3192 -4289.8 -60.578 -58.9289 -60.578 -4318.04 26.6934 -58.9289 26.6934 -3795.88 GPRESSURE: 3192 -4290.01 -63.7032 -57.9628 -60.9196 -4322.76 23.7275 -60.3465 26.7413 -3798.81 ENERGY: 3192 2600.3154 3612.3396 5547.6690 9.6324 -91107.1523 2471.5941 0.0000 0.0000 0.0000 -76865.6019 0.0000 -76865.6019 -76865.6019 0.0000 -4134.5738 -4137.1930 329585.6008 -4134.5738 -4137.1930 PRESSURE: 3193 -4293.44 -61.6109 -58.8799 -61.6109 -4322.76 25.9035 -58.8799 25.9035 -3798.41 GPRESSURE: 3193 -4287.3 -65.0915 -56.1654 -61.3177 -4319.67 22.0227 -58.7078 25.9605 -3793.42 ENERGY: 3193 2603.5557 3613.0082 5547.7466 9.8380 -91112.5734 2473.8350 0.0000 0.0000 0.0000 -76864.5898 0.0000 -76864.5898 -76864.5898 0.0000 -4138.2041 -4133.4613 329585.6008 -4138.2041 -4133.4613 LINE MINIMIZER BRACKET: DX 0.000454478 0.000908956 DU -0.957304 1.01209 DUDX -3051.13 -970.204 3217.19 PRESSURE: 3194 -4290.2 -60.7789 -58.8908 -60.7789 -4318.74 26.4974 -58.8908 26.4974 -3796.07 GPRESSURE: 3194 -4289.33 -63.9817 -57.5192 -60.9726 -4322.04 23.3195 -59.9386 26.5418 -3797.51 ENERGY: 3194 2600.8446 3612.4290 5547.6822 9.6759 -91108.3864 2472.0710 0.0000 0.0000 0.0000 -76865.6837 0.0000 -76865.6837 -76865.6837 0.0000 -4135.0056 -4136.2935 329585.6008 -4135.0056 -4136.2935 LINE MINIMIZER BRACKET: DX 0.000211616 0.00069734 DU -0.0817682 1.09385 DUDX -970.204 1.1706 3217.19 LINE MINIMIZER REDUCING GRADIENT FROM 4544.23 TO 4.54423 PRESSURE: 3195 -4294.37 -62.6955 -59.8152 -62.6955 -4322.21 25.4852 -59.8152 25.4852 -3797.46 GPRESSURE: 3195 -4289.09 -66.2851 -57.6574 -62.8312 -4320.67 23.1534 -59.8785 26.4468 -3795.44 ENERGY: 3195 2602.1624 3612.9592 5547.6775 9.6566 -91112.6348 2472.7828 0.0000 0.0000 0.0000 -76867.3963 0.0000 -76867.3963 -76867.3963 0.0000 -4138.0131 -4135.0640 329585.6008 -4138.0131 -4135.0640 PRESSURE: 3196 -4299.43 -64.5504 -60.7293 -64.5504 -4326.7 24.418 -60.7293 24.418 -3799.81 GPRESSURE: 3196 -4288.76 -68.5279 -57.781 -64.6342 -4319.31 22.9442 -59.8019 26.311 -3793.46 ENERGY: 3196 2604.1322 3613.6754 5547.6844 9.6433 -91116.8839 2473.6015 0.0000 0.0000 0.0000 -76868.1471 0.0000 -76868.1471 -76868.1471 0.0000 -4141.9819 -4133.8408 329585.6008 -4141.9819 -4133.8408 PRESSURE: 3197 -4312.7 -68.1982 -62.4185 -68.1982 -4338.71 22.3519 -62.4185 22.3519 -3807.25 GPRESSURE: 3197 -4288.26 -72.9919 -57.8745 -68.2146 -4316.63 22.6228 -59.5119 26.1301 -3789.56 ENERGY: 3197 2610.0302 3615.6650 5547.7335 9.6344 -91125.4592 2475.5671 0.0000 0.0000 0.0000 -76866.8291 0.0000 -76866.8291 -76866.8291 0.0000 -4152.8855 -4131.4859 329585.6008 -4152.8855 -4131.4859 LINE MINIMIZER BRACKET: DX 0.000480227 0.000960454 DU -0.750885 1.31807 DUDX -2583.62 -619.291 3329.18 PRESSURE: 3198 -4301.21 -65.099 -60.9783 -65.099 -4328.26 24.076 -60.9783 24.076 -3800.74 GPRESSURE: 3198 -4288.66 -69.2015 -57.7816 -65.1691 -4318.86 22.873 -59.7432 26.2571 -3792.86 ENERGY: 3198 2604.8776 3613.9359 5547.6890 9.6404 -91118.1994 2473.8781 0.0000 0.0000 0.0000 -76868.1784 0.0000 -76868.1784 -76868.1784 0.0000 -4143.4049 -4133.4562 329585.6008 -4143.4049 -4133.4562 LINE MINIMIZER BRACKET: DX 0.000149325 0.000811129 DU -0.0312684 1.34934 DUDX -619.291 -7.55852 3329.18 PRESSURE: 3199 -4302.24 -65.4007 -61.1053 -65.4007 -4329.17 23.9329 -61.1053 23.9329 -3801.27 GPRESSURE: 3199 -4288.63 -69.5721 -57.7751 -65.4637 -4318.63 22.8779 -59.7051 26.2727 -3792.52 ENERGY: 3199 2605.3089 3614.0850 5547.6919 9.6390 -91118.9257 2474.0328 0.0000 0.0000 0.0000 -76868.1680 0.0000 -76868.1680 -76868.1680 0.0000 -4144.2303 -4133.2604 329585.6008 -4144.2303 -4133.2604 LINE MINIMIZER BRACKET: DX 0.000149325 8.11129e-05 DU -0.0312684 0.0104622 DUDX -619.291 -7.55852 325.175 PRESSURE: 3200 -4301.3 -65.1214 -60.9988 -65.1214 -4328.35 24.0558 -60.9988 24.0558 -3800.79 GPRESSURE: 3200 -4288.64 -69.2306 -57.7881 -65.1909 -4318.83 22.8679 -59.7475 26.2532 -3792.82 TIMING: 3200 CPU: 1240.98, 0.383832/step Wall: 1240.98, 0.383832/step, 0.085296 hours remaining, 2553.117188 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 2604.9199 3613.9506 5547.6893 9.6403 -91118.2671 2473.8934 0.0000 0.0000 0.0000 -76868.1736 0.0000 -76868.1736 -76868.1736 0.0000 -4143.4804 -4133.4306 329585.6008 -4143.4804 -4133.4306 LINE MINIMIZER BRACKET: DX 0.000149325 8.11129e-06 DU -0.0312684 0.00479144 DUDX -619.291 -7.55852 25.7059 PRESSURE: 3201 -4301.22 -65.1015 -60.9807 -65.1015 -4328.27 24.0739 -60.9807 24.0739 -3800.74 GPRESSURE: 3201 -4288.65 -69.2047 -57.7826 -65.1716 -4318.85 22.8725 -59.7438 26.2565 -3792.85 ENERGY: 3201 2604.8818 3613.9374 5547.6890 9.6404 -91118.2060 2473.8796 0.0000 0.0000 0.0000 -76868.1778 0.0000 -76868.1778 -76868.1778 0.0000 -4143.4122 -4133.4535 329585.6008 -4143.4122 -4133.4535 LINE MINIMIZER BRACKET: DX 0.000149325 8.11129e-07 DU -0.0312684 0.000651319 DUDX -619.291 -7.55852 -4.22916 PRESSURE: 3202 -4301.21 -65.099 -60.9783 -65.099 -4328.26 24.076 -60.9783 24.076 -3800.74 GPRESSURE: 3202 -4288.66 -69.2015 -57.7816 -65.1691 -4318.86 22.873 -59.7432 26.2571 -3792.86 ENERGY: 3202 2604.8776 3613.9359 5547.6890 9.6404 -91118.1994 2473.8781 0.0000 0.0000 0.0000 -76868.1784 0.0000 -76868.1784 -76868.1784 0.0000 -4143.4049 -4133.4562 329585.6008 -4143.4049 -4133.4562 LINE MINIMIZER REDUCING GRADIENT FROM 5322.67 TO 5.32267 PRESSURE: 3203 -4303.67 -65.6271 -60.135 -65.6271 -4330.22 21.6723 -60.135 21.6723 -3801.22 GPRESSURE: 3203 -4290.64 -70.0631 -57.4697 -65.2839 -4320.71 21.2406 -58.6238 24.6608 -3794.29 ENERGY: 3203 2604.1967 3614.3808 5547.6957 9.5727 -91120.6126 2474.8267 0.0000 0.0000 0.0000 -76869.9400 0.0000 -76869.9400 -76869.9400 0.0000 -4145.0373 -4135.2129 329585.6008 -4145.0373 -4135.2129 PRESSURE: 3204 -4307.31 -66.1263 -59.2317 -66.1263 -4333.39 19.3476 -59.2317 19.3476 -3802.84 GPRESSURE: 3204 -4292.66 -70.9048 -57.0918 -65.3784 -4322.61 19.697 -57.441 23.1519 -3795.82 ENERGY: 3204 2604.3149 3615.0401 5547.7160 9.5151 -91123.0617 2475.9003 0.0000 0.0000 0.0000 -76870.5754 0.0000 -76870.5754 -76870.5754 0.0000 -4147.8447 -4137.0302 329585.6008 -4147.8447 -4137.0302 PRESSURE: 3205 -4318.11 -67.0939 -57.5521 -67.0939 -4343.16 14.4677 -57.5521 14.4677 -3809.39 GPRESSURE: 3205 -4296.77 -72.5863 -56.444 -65.5845 -4326.37 16.407 -55.1929 19.9324 -3799.08 ENERGY: 3205 2606.9552 3617.0020 5547.7969 9.4301 -91127.9903 2478.4320 0.0000 0.0000 0.0000 -76868.3741 0.0000 -76868.3741 -76868.3741 0.0000 -4156.8872 -4140.7388 329585.6008 -4156.8872 -4140.7388 LINE MINIMIZER BRACKET: DX 0.000440837 0.000881673 DU -0.635456 2.20138 DUDX -2740.71 -151.45 5058.81 PRESSURE: 3206 -4308.2 -66.2186 -59.0718 -66.2186 -4334.15 18.8797 -59.0718 18.8797 -3803.31 GPRESSURE: 3206 -4293.1 -71.0665 -57.0343 -65.3923 -4322.98 19.3845 -57.2266 22.8455 -3796.14 ENERGY: 3206 2604.4345 3615.1976 5547.7216 9.5047 -91123.5603 2476.1302 0.0000 0.0000 0.0000 -76870.5716 0.0000 -76870.5716 -76870.5716 0.0000 -4148.5524 -4137.4060 329585.6008 -4148.5524 -4137.4060 LINE MINIMIZER BRACKET: DX 0.000440837 8.81673e-05 DU -0.635456 0.00389425 DUDX -2740.71 -151.45 367.451 PRESSURE: 3207 -4307.65 -66.1577 -59.1716 -66.1577 -4333.68 19.1836 -59.1716 19.1836 -3803.02 GPRESSURE: 3207 -4292.83 -70.9636 -57.0726 -65.3795 -4322.76 19.593 -57.3596 23.051 -3795.95 ENERGY: 3207 2604.3574 3615.1000 5547.7181 9.5110 -91123.2584 2475.9887 0.0000 0.0000 0.0000 -76870.5831 0.0000 -76870.5831 -76870.5831 0.0000 -4148.1176 -4137.1792 329585.6008 -4148.1176 -4137.1792 LINE MINIMIZER BRACKET: DX 3.413e-05 5.40373e-05 DU -0.00768236 0.0115766 DUDX -151.45 49.425 367.451 PRESSURE: 3208 -4307.61 -66.1526 -59.177 -66.1526 -4333.65 19.2046 -59.177 19.2046 -3803.01 GPRESSURE: 3208 -4292.81 -70.9557 -57.074 -65.3773 -4322.74 19.6078 -57.3674 23.0657 -3795.94 ENERGY: 3208 2604.3529 3615.0940 5547.7179 9.5114 -91123.2377 2475.9798 0.0000 0.0000 0.0000 -76870.5816 0.0000 -76870.5816 -76870.5816 0.0000 -4148.0888 -4137.1630 329585.6008 -4148.0888 -4137.1630 LINE MINIMIZER BRACKET: DX 3.413e-06 5.40373e-05 DU -0.0015074 0.0115766 DUDX 29.3328 49.425 367.451 PRESSURE: 3209 -4307.65 -66.1577 -59.1716 -66.1577 -4333.68 19.1836 -59.1716 19.1836 -3803.02 GPRESSURE: 3209 -4292.83 -70.9636 -57.0726 -65.3795 -4322.76 19.593 -57.3596 23.051 -3795.95 ENERGY: 3209 2604.3574 3615.1000 5547.7181 9.5110 -91123.2584 2475.9887 0.0000 0.0000 0.0000 -76870.5831 0.0000 -76870.5831 -76870.5831 0.0000 -4148.1176 -4137.1792 329585.6008 -4148.1176 -4137.1792 LINE MINIMIZER REDUCING GRADIENT FROM 4945.47 TO 4.94547 PRESSURE: 3210 -4298.97 -66.629 -59.2735 -66.629 -4328.21 18.0892 -59.2735 18.0892 -3796.21 GPRESSURE: 3210 -4290.05 -71.2539 -57.8964 -64.9003 -4322.36 17.7702 -57.5445 21.4823 -3794.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2601.9548 3614.8879 5547.7070 9.4456 -91123.2224 2476.9012 0.0000 0.0000 0.0000 -76872.3258 0.0000 -76872.3258 -76872.3258 0.0000 -4141.1314 -4135.5051 329585.6008 -4141.1314 -4135.5051 PRESSURE: 3211 -4291.43 -67.0395 -59.3779 -67.0395 -4323.89 16.9867 -59.3779 16.9867 -3790.45 GPRESSURE: 3211 -4287.32 -71.4804 -58.713 -64.3636 -4322.01 15.9444 -57.7178 19.9131 -3792.32 ENERGY: 3211 2600.1909 3614.8360 5547.7075 9.3892 -91123.2322 2477.9285 0.0000 0.0000 0.0000 -76873.1801 0.0000 -76873.1801 -76873.1801 0.0000 -4135.2564 -4133.8814 329585.6008 -4135.2564 -4133.8814 PRESSURE: 3212 -4279.59 -67.9986 -59.5392 -67.9986 -4318.45 14.8309 -59.5392 14.8309 -3781.91 GPRESSURE: 3212 -4281.84 -72.0868 -60.2654 -63.4434 -4321.21 12.3799 -57.9943 16.8773 -3788.73 ENERGY: 3212 2598.5851 3615.2133 5547.7429 9.3031 -91123.2345 2480.3358 0.0000 0.0000 0.0000 -76872.0544 0.0000 -76872.0544 -76872.0544 0.0000 -4126.6505 -4130.5922 329585.6008 -4126.6505 -4130.5922 LINE MINIMIZER BRACKET: DX 0.000452978 0.000905957 DU -0.854233 1.12567 DUDX -2929.37 -907.557 3163 PRESSURE: 3213 -4288.6 -67.2274 -59.403 -67.2274 -4322.4 16.537 -59.403 16.537 -3788.32 GPRESSURE: 3213 -4286.2 -71.5921 -59.0337 -64.1536 -4321.87 15.1931 -57.7675 19.2733 -3791.56 ENERGY: 3213 2599.6384 3614.8623 5547.7111 9.3680 -91123.2484 2478.3971 0.0000 0.0000 0.0000 -76873.2716 0.0000 -76873.2716 -76873.2716 0.0000 -4133.1076 -4133.2092 329585.6008 -4133.1076 -4133.2092 LINE MINIMIZER BRACKET: DX 0.000191204 0.000714753 DU -0.0915308 1.2172 DUDX -907.557 -51.6545 3163 PRESSURE: 3214 -4287.6 -67.3168 -59.4127 -67.3168 -4321.9 16.3654 -59.4127 16.3654 -3787.59 GPRESSURE: 3214 -4285.78 -71.6526 -59.1544 -64.0926 -4321.83 14.9089 -57.788 19.0294 -3791.3 ENERGY: 3214 2599.4611 3614.8794 5547.7130 9.3605 -91123.2643 2478.5776 0.0000 0.0000 0.0000 -76873.2727 0.0000 -76873.2727 -76873.2727 0.0000 -4132.3642 -4132.9686 329585.6008 -4132.3642 -4132.9686 LINE MINIMIZER BRACKET: DX 7.14753e-05 0.000643277 DU -0.00110228 1.2183 DUDX -51.6545 268.636 3163 PRESSURE: 3215 -4288.08 -67.2817 -59.3912 -67.2817 -4322.14 16.4462 -59.3912 16.4462 -3787.93 GPRESSURE: 3215 -4285.99 -71.6305 -59.0805 -64.1288 -4321.86 15.0416 -57.761 19.1445 -3791.42 ENERGY: 3215 2599.5429 3614.8708 5547.7121 9.3640 -91123.2616 2478.4919 0.0000 0.0000 0.0000 -76873.2799 0.0000 -76873.2799 -76873.2799 0.0000 -4132.7180 -4133.0885 329585.6008 -4132.7180 -4133.0885 LINE MINIMIZER BRACKET: DX 3.76779e-05 3.37974e-05 DU -0.00825725 0.00715497 DUDX -51.6545 117.192 268.636 PRESSURE: 3216 -4288.17 -67.2758 -59.389 -67.2758 -4322.18 16.4579 -59.389 16.4579 -3787.99 GPRESSURE: 3216 -4286.03 -71.6279 -59.0672 -64.1367 -4321.85 15.0641 -57.7583 19.1625 -3791.44 ENERGY: 3216 2599.5592 3614.8693 5547.7119 9.3647 -91123.2552 2478.4753 0.0000 0.0000 0.0000 -76873.2749 0.0000 -76873.2749 -76873.2749 0.0000 -4132.7807 -4133.1049 329585.6008 -4132.7807 -4133.1049 LINE MINIMIZER BRACKET: DX 6.56401e-06 3.37974e-05 DU -0.00500066 0.00715497 DUDX 87.802 117.192 268.636 PRESSURE: 3217 -4288.08 -67.2817 -59.3912 -67.2817 -4322.14 16.4462 -59.3912 16.4462 -3787.93 GPRESSURE: 3217 -4285.99 -71.6305 -59.0805 -64.1288 -4321.86 15.0416 -57.761 19.1445 -3791.42 ENERGY: 3217 2599.5429 3614.8708 5547.7121 9.3640 -91123.2616 2478.4919 0.0000 0.0000 0.0000 -76873.2799 0.0000 -76873.2799 -76873.2799 0.0000 -4132.7180 -4133.0885 329585.6008 -4132.7180 -4133.0885 LINE MINIMIZER REDUCING GRADIENT FROM 4965.01 TO 4.96501 PRESSURE: 3218 -4287.38 -69.1121 -57.9289 -69.1121 -4319.37 16.168 -57.9289 16.168 -3788.78 GPRESSURE: 3218 -4287.52 -73.3444 -57.9266 -65.724 -4319.68 14.6415 -56.2976 18.6841 -3791.8 ENERGY: 3218 2599.1869 3614.9182 5547.6705 9.3638 -91125.5436 2479.5154 0.0000 0.0000 0.0000 -76874.8890 0.0000 -76874.8890 -76874.8890 0.0000 -4131.8461 -4133.0020 329585.6008 -4131.8461 -4133.0020 PRESSURE: 3219 -4288.09 -71.0356 -56.407 -71.0356 -4317.89 15.9415 -56.407 15.9415 -3790.69 GPRESSURE: 3219 -4289.36 -75.1532 -56.7051 -67.4189 -4317.69 14.3016 -54.7775 18.2893 -3792.23 ENERGY: 3219 2599.5457 3615.1314 5547.6412 9.3717 -91127.9648 2480.6541 0.0000 0.0000 0.0000 -76875.6208 0.0000 -76875.6208 -76875.6208 0.0000 -4132.2213 -4133.0926 329585.6008 -4132.2213 -4133.0926 PRESSURE: 3220 -4292.94 -74.7135 -53.3126 -74.7135 -4318.34 15.3719 -53.3126 15.3719 -3797.84 GPRESSURE: 3220 -4293.21 -78.6235 -54.2013 -70.6621 -4313.78 13.5463 -51.6699 17.4163 -3793.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2602.4126 3616.0551 5547.6194 9.4121 -91132.9433 2483.2853 0.0000 0.0000 0.0000 -76874.1588 0.0000 -76874.1588 -76874.1588 0.0000 -4136.3752 -4133.4632 329585.6008 -4136.3752 -4133.4632 LINE MINIMIZER BRACKET: DX 0.000445973 0.000891945 DU -0.731827 1.46198 DUDX -2728.05 -486.49 4018.93 PRESSURE: 3221 -4288.38 -71.4424 -56.0398 -71.4424 -4317.72 15.8299 -56.0398 15.8299 -3791.3 GPRESSURE: 3221 -4289.75 -75.5352 -56.407 -67.7757 -4317.25 14.1657 -54.4099 18.1417 -3792.36 ENERGY: 3221 2599.7284 3615.2035 5547.6362 9.3746 -91128.5242 2480.9311 0.0000 0.0000 0.0000 -76875.6504 0.0000 -76875.6504 -76875.6504 0.0000 -4132.4655 -4133.1187 329585.6008 -4132.4655 -4133.1187 LINE MINIMIZER BRACKET: DX 0.000102071 0.000789874 DU -0.0295523 1.49153 DUDX -486.49 27.472 4018.93 PRESSURE: 3222 -4288.34 -71.3914 -56.0724 -71.3914 -4317.74 15.8321 -56.0724 15.8321 -3791.23 GPRESSURE: 3222 -4289.71 -75.4867 -56.4327 -67.7304 -4317.3 14.1706 -54.4423 18.1479 -3792.34 ENERGY: 3222 2599.7085 3615.1959 5547.6367 9.3743 -91128.4678 2480.9031 0.0000 0.0000 0.0000 -76875.6493 0.0000 -76875.6493 -76875.6493 0.0000 -4132.4380 -4133.1156 329585.6008 -4132.4380 -4133.1156 LINE MINIMIZER BRACKET: DX 1.02071e-05 0.000789874 DU -0.00107924 1.49153 DUDX -23.9224 27.472 4018.93 PRESSURE: 3223 -4288.37 -71.438 -56.0438 -71.438 -4317.72 15.8306 -56.0438 15.8306 -3791.3 GPRESSURE: 3223 -4289.74 -75.5313 -56.4103 -67.772 -4317.25 14.1668 -54.4135 18.1431 -3792.36 ENERGY: 3223 2599.7264 3615.2027 5547.6363 9.3746 -91128.5178 2480.9282 0.0000 0.0000 0.0000 -76875.6496 0.0000 -76875.6496 -76875.6496 0.0000 -4132.4620 -4133.1178 329585.6008 -4132.4620 -4133.1178 LINE MINIMIZER BRACKET: DX 1.05255e-06 0.000789874 DU -0.000709179 1.49153 DUDX 22.1711 27.472 4018.93 PRESSURE: 3224 -4288.38 -71.4424 -56.0398 -71.4424 -4317.72 15.8299 -56.0398 15.8299 -3791.3 GPRESSURE: 3224 -4289.75 -75.5352 -56.407 -67.7757 -4317.25 14.1657 -54.4099 18.1417 -3792.36 ENERGY: 3224 2599.7284 3615.2035 5547.6362 9.3746 -91128.5242 2480.9311 0.0000 0.0000 0.0000 -76875.6504 0.0000 -76875.6504 -76875.6504 0.0000 -4132.4655 -4133.1187 329585.6008 -4132.4655 -4133.1187 LINE MINIMIZER REDUCING GRADIENT FROM 5181.81 TO 5.18181 PRESSURE: 3225 -4291.06 -70.3028 -52.9744 -70.3028 -4318.57 15.1748 -52.9744 15.1748 -3795.09 GPRESSURE: 3225 -4289.75 -74.7882 -53.8155 -67.5221 -4314.52 14.5132 -51.6636 18.0433 -3791.29 ENERGY: 3225 2601.0960 3615.4660 5547.6120 9.4183 -91133.1185 2481.9976 0.0000 0.0000 0.0000 -76877.5285 0.0000 -76877.5285 -76877.5285 0.0000 -4134.9087 -4131.8508 329585.6008 -4134.9087 -4131.8508 PRESSURE: 3226 -4294.66 -69.1547 -49.9232 -69.1547 -4320.55 14.5107 -49.9232 14.5107 -3799.82 GPRESSURE: 3226 -4289.52 -74.038 -51.236 -67.2617 -4311.78 14.8616 -48.9249 17.9492 -3790.12 ENERGY: 3226 2603.1582 3615.9168 5547.6010 9.4726 -91137.6128 2483.1800 0.0000 0.0000 0.0000 -76878.2841 0.0000 -76878.2841 -76878.2841 0.0000 -4138.3441 -4130.4729 329585.6008 -4138.3441 -4130.4729 PRESSURE: 3227 -4305.37 -66.7412 -43.8358 -66.7412 -4327.81 13.1799 -43.8358 13.1799 -3812.44 GPRESSURE: 3227 -4289.18 -72.4252 -46.0655 -66.6353 -4306.21 15.5889 -43.4401 17.7895 -3787.85 ENERGY: 3227 2609.3692 3617.3838 5547.6186 9.6129 -91146.6092 2485.9017 0.0000 0.0000 0.0000 -76876.7230 0.0000 -76876.7230 -76876.7230 0.0000 -4148.5416 -4127.7478 329585.6008 -4148.5416 -4127.7478 LINE MINIMIZER BRACKET: DX 0.000438159 0.000876317 DU -0.755624 1.56111 DUDX -2885.8 -585.634 4039.25 PRESSURE: 3228 -4295.73 -68.8798 -49.1937 -68.8798 -4321.22 14.323 -49.1937 14.323 -3801.17 GPRESSURE: 3228 -4289.47 -73.8636 -50.62 -67.2067 -4311.1 14.9259 -48.2701 17.9034 -3789.85 ENERGY: 3228 2603.7756 3616.0574 5547.6004 9.4876 -91138.7334 2483.4907 0.0000 0.0000 0.0000 -76878.3217 0.0000 -76878.3217 -76878.3217 0.0000 -4139.3752 -4130.1428 329585.6008 -4139.3752 -4130.1428 LINE MINIMIZER BRACKET: DX 0.000108404 0.000767913 DU -0.0375455 1.59865 DUDX -585.634 -15.4648 4039.25 PRESSURE: 3229 -4296.53 -68.6731 -48.6565 -68.6731 -4321.79 14.2111 -48.6565 14.2111 -3802.19 GPRESSURE: 3229 -4289.43 -73.727 -50.1627 -67.1573 -4310.69 14.9941 -47.7863 17.8929 -3789.68 ENERGY: 3229 2604.2388 3616.1640 5547.6004 9.4987 -91139.5471 2483.7152 0.0000 0.0000 0.0000 -76878.3301 0.0000 -76878.3301 -76878.3301 0.0000 -4140.1697 -4129.9343 329585.6008 -4140.1697 -4129.9343 LINE MINIMIZER BRACKET: DX 7.67913e-05 0.000691122 DU -0.00844518 1.6071 DUDX -15.4648 388.891 4039.25 PRESSURE: 3230 -4296.21 -68.7678 -48.8613 -68.7678 -4321.55 14.2513 -48.8613 14.2513 -3801.78 GPRESSURE: 3230 -4289.45 -73.7938 -50.336 -67.1898 -4310.83 14.9647 -47.9693 17.8945 -3789.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2604.0557 3616.1218 5547.6003 9.4943 -91139.2208 2483.6273 0.0000 0.0000 0.0000 -76878.3215 0.0000 -76878.3215 -76878.3215 0.0000 -4139.8452 -4130.0055 329585.6008 -4139.8452 -4130.0055 LINE MINIMIZER BRACKET: DX 2.99313e-05 0.000691122 DU -0.00864204 1.6071 DUDX 231.275 388.891 4039.25 PRESSURE: 3231 -4296.53 -68.6731 -48.6565 -68.6731 -4321.79 14.2111 -48.6565 14.2111 -3802.19 GPRESSURE: 3231 -4289.43 -73.727 -50.1627 -67.1573 -4310.69 14.9941 -47.7863 17.8929 -3789.68 ENERGY: 3231 2604.2388 3616.1640 5547.6004 9.4987 -91139.5471 2483.7152 0.0000 0.0000 0.0000 -76878.3301 0.0000 -76878.3301 -76878.3301 0.0000 -4140.1697 -4129.9343 329585.6008 -4140.1697 -4129.9343 LINE MINIMIZER REDUCING GRADIENT FROM 4849.43 TO 4.84943 PRESSURE: 3232 -4295.72 -68.4732 -49.0056 -68.4732 -4319.22 12.9265 -49.0056 12.9265 -3798.79 GPRESSURE: 3232 -4289.07 -73.2553 -49.9762 -67.3024 -4308.22 14.2222 -47.7384 16.4381 -3786.5 ENERGY: 3232 2604.5443 3616.0459 5547.6388 9.5051 -91142.3921 2484.7464 0.0000 0.0000 0.0000 -76879.9115 0.0000 -76879.9115 -76879.9115 0.0000 -4137.9095 -4127.9285 329585.6008 -4137.9095 -4127.9285 PRESSURE: 3233 -4296.04 -68.2547 -49.3639 -68.2547 -4317.77 11.6486 -49.3639 11.6486 -3796.43 GPRESSURE: 3233 -4288.71 -72.7627 -49.7728 -67.4319 -4305.74 13.4712 -47.6758 14.9994 -3783.32 ENERGY: 3233 2605.5926 3616.1014 5547.6883 9.5204 -91145.2169 2485.8901 0.0000 0.0000 0.0000 -76880.4240 0.0000 -76880.4240 -76880.4240 0.0000 -4136.7447 -4125.9209 329585.6008 -4136.7447 -4125.9209 PRESSURE: 3234 -4300.14 -67.7949 -50.1235 -67.7949 -4318.53 8.98096 -50.1235 8.98096 -3795.1 GPRESSURE: 3234 -4288.08 -71.7609 -49.352 -67.6846 -4301.08 11.8828 -47.5324 12.0331 -3777.22 ENERGY: 3234 2609.9232 3616.7335 5547.8208 9.5775 -91151.0048 2488.5250 0.0000 0.0000 0.0000 -76878.4249 0.0000 -76878.4249 -76878.4249 0.0000 -4137.9246 -4122.1284 329585.6008 -4137.9246 -4122.1284 LINE MINIMIZER BRACKET: DX 0.0004349 0.0008698 DU -0.512451 1.99914 DUDX -2467.49 -78.6351 4727.68 PRESSURE: 3235 -4296.2 -68.2156 -49.4403 -68.2156 -4317.68 11.3826 -49.4403 11.3826 -3796.11 GPRESSURE: 3235 -4288.6 -72.6687 -49.7352 -67.4626 -4305.32 13.3112 -47.6654 14.7016 -3782.71 ENERGY: 3235 2605.8915 3616.1334 5547.6995 9.5245 -91145.7983 2486.1326 0.0000 0.0000 0.0000 -76880.4168 0.0000 -76880.4168 -76880.4168 0.0000 -4136.6650 -4125.5424 329585.6008 -4136.6650 -4125.5424 LINE MINIMIZER BRACKET: DX 0.0004349 8.698e-05 DU -0.512451 0.00717077 DUDX -2467.49 -78.6351 400.101 PRESSURE: 3236 -4296.04 -68.2369 -49.3816 -68.2369 -4317.74 11.5924 -49.3816 11.5924 -3796.32 GPRESSURE: 3236 -4288.65 -72.7307 -49.7623 -67.4309 -4305.64 13.4417 -47.6727 14.9362 -3783.14 ENERGY: 3236 2605.6628 3616.1086 5547.6910 9.5214 -91145.3423 2485.9489 0.0000 0.0000 0.0000 -76880.4097 0.0000 -76880.4097 -76880.4097 0.0000 -4136.7017 -4125.8085 329585.6008 -4136.7017 -4125.8085 LINE MINIMIZER BRACKET: DX 0.0004349 2.12311e-05 DU -0.512451 0.0143372 DUDX -2467.49 -78.6351 38.0067 PRESSURE: 3237 -4296.04 -68.2542 -49.364 -68.2542 -4317.76 11.6421 -49.364 11.6421 -3796.42 GPRESSURE: 3237 -4288.7 -72.7608 -49.7702 -67.4327 -4305.73 13.4673 -47.6739 14.9922 -3783.3 ENERGY: 3237 2605.5995 3616.1021 5547.6886 9.5205 -91145.2309 2485.8960 0.0000 0.0000 0.0000 -76880.4242 0.0000 -76880.4242 -76880.4242 0.0000 -4136.7420 -4125.9113 329585.6008 -4136.7420 -4125.9113 LINE MINIMIZER BRACKET: DX 2.12311e-06 1.9108e-05 DU -0.0001621 0.0144993 DUDX -78.6351 -66.9792 38.0067 PRESSURE: 3238 -4296.04 -68.2518 -49.3628 -68.2518 -4317.76 11.6365 -49.3628 11.6365 -3796.4 GPRESSURE: 3238 -4288.69 -72.7568 -49.7663 -67.4321 -4305.72 13.4642 -47.6709 14.9858 -3783.27 ENERGY: 3238 2605.6058 3616.1028 5547.6888 9.5206 -91145.2385 2485.9013 0.0000 0.0000 0.0000 -76880.4192 0.0000 -76880.4192 -76880.4192 0.0000 -4136.7336 -4125.8969 329585.6008 -4136.7336 -4125.8969 LINE MINIMIZER BRACKET: DX 2.12311e-06 1.9108e-06 DU -0.0001621 0.00495524 DUDX -78.6351 -66.9792 -56.4719 PRESSURE: 3239 -4296.04 -68.2542 -49.364 -68.2542 -4317.76 11.6421 -49.364 11.6421 -3796.42 GPRESSURE: 3239 -4288.7 -72.7608 -49.7702 -67.4327 -4305.73 13.4673 -47.6739 14.9922 -3783.3 ENERGY: 3239 2605.5995 3616.1021 5547.6886 9.5205 -91145.2309 2485.8960 0.0000 0.0000 0.0000 -76880.4242 0.0000 -76880.4242 -76880.4242 0.0000 -4136.7420 -4125.9113 329585.6008 -4136.7420 -4125.9113 LINE MINIMIZER REDUCING GRADIENT FROM 4553.81 TO 4.55381 PRESSURE: 3240 -4290.28 -70.7223 -48.8967 -70.7223 -4308.72 12.2784 -48.8967 12.2784 -3789.67 GPRESSURE: 3240 -4288.84 -74.1571 -48.9214 -69.1329 -4303.63 14.1023 -46.4845 14.8822 -3783.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2603.6430 3615.1708 5547.7085 9.4882 -91145.0090 2486.8871 0.0000 0.0000 0.0000 -76882.1114 0.0000 -76882.1114 -76882.1114 0.0000 -4129.5562 -4125.3460 329585.6008 -4129.5562 -4125.3460 PRESSURE: 3241 -4285.74 -73.2577 -48.3121 -73.2577 -4300.57 12.8161 -48.3121 12.8161 -3783.9 GPRESSURE: 3241 -4289.24 -75.625 -47.9441 -70.9046 -4301.44 14.6423 -45.1621 14.6812 -3783.91 ENERGY: 3241 2602.2751 3614.3900 5547.7400 9.4658 -91144.8477 2487.9731 0.0000 0.0000 0.0000 -76883.0036 0.0000 -76883.0036 -76883.0036 0.0000 -4123.4061 -4124.8640 329585.6008 -4123.4061 -4124.8640 PRESSURE: 3242 -4279.56 -78.2441 -47.3017 -78.2441 -4287.23 13.9834 -47.3017 13.9834 -3775.08 GPRESSURE: 3242 -4290.06 -78.4918 -46.1029 -74.3883 -4297.04 15.8413 -42.6228 14.3982 -3784.63 ENERGY: 3242 2601.3093 3613.2805 5547.8380 9.4509 -91144.4957 2490.4375 0.0000 0.0000 0.0000 -76882.1795 0.0000 -76882.1795 -76882.1795 0.0000 -4113.9574 -4123.9114 329585.6008 -4113.9574 -4123.9114 LINE MINIMIZER BRACKET: DX 0.000466423 0.000932847 DU -0.892218 0.824144 DUDX -2734.43 -910.373 2757.8 PRESSURE: 3243 -4283.78 -74.529 -48.0548 -74.529 -4296.82 13.1438 -48.0548 13.1438 -3781.28 GPRESSURE: 3243 -4289.43 -76.3517 -47.483 -71.7931 -4300.33 14.9738 -44.5237 14.6365 -3784.05 ENERGY: 3243 2601.8064 3614.0514 5547.7605 9.4583 -91144.7452 2488.5611 0.0000 0.0000 0.0000 -76883.1075 0.0000 -76883.1075 -76883.1075 0.0000 -4120.6290 -4124.6029 329585.6008 -4120.6290 -4124.6029 LINE MINIMIZER BRACKET: DX 0.000236709 0.000696138 DU -0.10388 0.928023 DUDX -910.373 17.7938 2757.8 PRESSURE: 3244 -4283.97 -74.3968 -48.0938 -74.3968 -4297.17 13.1044 -48.0938 13.1044 -3781.52 GPRESSURE: 3244 -4289.42 -76.2735 -47.5429 -71.6993 -4300.43 14.9339 -44.6012 14.6331 -3784.02 ENERGY: 3244 2601.8464 3614.0835 5547.7583 9.4589 -91144.7493 2488.5012 0.0000 0.0000 0.0000 -76883.1009 0.0000 -76883.1009 -76883.1009 0.0000 -4120.8882 -4124.6218 329585.6008 -4120.8882 -4124.6218 LINE MINIMIZER BRACKET: DX 2.36709e-05 0.000696138 DU -0.00662942 0.928023 DUDX -75.0986 17.7938 2757.8 PRESSURE: 3245 -4283.8 -74.516 -48.0599 -74.516 -4296.86 13.1405 -48.0599 13.1405 -3781.31 GPRESSURE: 3245 -4289.43 -76.3438 -47.4901 -71.7842 -4300.34 14.9704 -44.5329 14.6368 -3784.05 ENERGY: 3245 2601.8103 3614.0546 5547.7603 9.4584 -91144.7465 2488.5551 0.0000 0.0000 0.0000 -76883.1079 0.0000 -76883.1079 -76883.1079 0.0000 -4120.6559 -4124.6060 329585.6008 -4120.6559 -4124.6060 LINE MINIMIZER BRACKET: DX 2.13038e-05 2.36709e-06 DU -0.00700433 0.000374912 DUDX -75.0986 8.51873 17.7938 PRESSURE: 3246 -4283.82 -74.507 -48.062 -74.507 -4296.89 13.1365 -48.062 13.1365 -3781.33 GPRESSURE: 3246 -4289.42 -76.3398 -47.494 -71.7782 -4300.35 14.9666 -44.5384 14.6361 -3784.05 ENERGY: 3246 2601.8139 3614.0575 5547.7601 9.4584 -91144.7457 2488.5497 0.0000 0.0000 0.0000 -76883.1061 0.0000 -76883.1061 -76883.1061 0.0000 -4120.6776 -4124.6061 329585.6008 -4120.6776 -4124.6061 LINE MINIMIZER BRACKET: DX 2.13038e-06 2.36709e-06 DU -0.00176051 0.000374912 DUDX 0.162866 8.51873 17.7938 PRESSURE: 3247 -4283.8 -74.516 -48.0599 -74.516 -4296.86 13.1405 -48.0599 13.1405 -3781.31 GPRESSURE: 3247 -4289.43 -76.3438 -47.4901 -71.7842 -4300.34 14.9704 -44.5329 14.6368 -3784.05 ENERGY: 3247 2601.8103 3614.0546 5547.7603 9.4584 -91144.7465 2488.5551 0.0000 0.0000 0.0000 -76883.1079 0.0000 -76883.1079 -76883.1079 0.0000 -4120.6559 -4124.6060 329585.6008 -4120.6559 -4124.6060 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5408.55 TO 5.40855 PRESSURE: 3248 -4282.87 -48.5171 -37.1499 -48.5171 -4327.05 28.9604 -37.1499 28.9604 -3791.62 GPRESSURE: 3248 -4256.12 -57.2913 -50.5813 -56.5365 -4307.86 32.0155 -46.8316 32.2177 -3761.98 ENERGY: 3248 2646.5176 3623.3129 5547.3987 9.8239 -91159.0637 2487.3105 0.0000 0.0000 0.0000 -76844.7001 0.0000 -76844.7001 -76844.7001 0.0000 -4133.8457 -4108.6527 329585.6008 -4133.8457 -4108.6527 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 38.4078 DUDX -5408.55 -5408.55 24147.2 PRESSURE: 3249 -4282.37 -69.7188 -46.1325 -69.7188 -4301 16.022 -46.1325 16.022 -3781.57 GPRESSURE: 3249 -4282.67 -72.8091 -48.1338 -68.9482 -4300.91 18.0564 -45.0286 17.828 -3779.08 ENERGY: 3249 2602.7850 3614.1671 5547.6279 9.4651 -91147.3682 2488.1940 0.0000 0.0000 0.0000 -76885.1291 0.0000 -76885.1291 -76885.1291 0.0000 -4121.6457 -4120.8902 329585.6008 -4121.6457 -4120.8902 LINE MINIMIZER BRACKET: DX 0.000749163 0.00334684 DU -2.02124 40.429 DUDX -5408.55 -0.128798 24147.2 LINE MINIMIZER REDUCING GRADIENT FROM 5015.58 TO 5.01558 PRESSURE: 3250 -4288.6 -70.1851 -46.3395 -70.1851 -4305.83 16.3049 -46.3395 16.3049 -3785.91 GPRESSURE: 3250 -4286.2 -73.2394 -48.2168 -70.111 -4303.45 17.4711 -45.6486 17.5877 -3780.69 TIMING: 3250 CPU: 1260.07, 0.381945/step Wall: 1260.07, 0.381945/step, 0.0795718 hours remaining, 2553.117188 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 2603.3349 3614.4634 5547.5926 9.4514 -91149.9673 2487.7825 0.0000 0.0000 0.0000 -76887.3425 0.0000 -76887.3425 -76887.3425 0.0000 -4126.7818 -4123.4478 329585.6008 -4126.7818 -4123.4478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 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 -4295.14 -70.6502 -46.5599 -70.6502 -4310.85 16.6028 -46.5599 16.6028 -3790.51 GPRESSURE: 3251 -4289.84 -73.6709 -48.3069 -71.2732 -4305.99 16.8971 -46.2731 17.362 -3782.37 ENERGY: 3251 2604.4605 3614.9747 5547.5691 9.4541 -91152.5904 2487.4132 0.0000 0.0000 0.0000 -76888.7188 0.0000 -76888.7188 -76888.7188 0.0000 -4132.1641 -4126.0665 329585.6008 -4132.1641 -4126.0665 PRESSURE: 3252 -4308.81 -71.5589 -47.0193 -71.5589 -4321.49 17.21 -47.0193 17.21 -3800.29 GPRESSURE: 3252 -4297.14 -74.5281 -48.4882 -73.5873 -4311.13 15.7502 -47.5246 16.9095 -3785.79 ENERGY: 3252 2608.4390 3616.6420 5547.5574 9.5088 -91157.7893 2486.8006 0.0000 0.0000 0.0000 -76888.8416 0.0000 -76888.8416 -76888.8416 0.0000 -4143.5278 -4131.3539 329585.6008 -4143.5278 -4131.3539 PRESSURE: 3253 -4338.89 -73.3652 -48.0841 -73.3652 -4345.24 18.5628 -48.0841 18.5628 -3822.61 GPRESSURE: 3253 -4312.23 -76.2852 -48.919 -78.237 -4321.67 13.5533 -50.092 16.121 -3793.26 ENERGY: 3253 2623.3071 3622.5543 5547.6753 9.8142 -91168.2192 2486.0771 0.0000 0.0000 0.0000 -76878.7912 0.0000 -76878.7912 -76878.7912 0.0000 -4168.9137 -4142.3849 329585.6008 -4168.9137 -4142.3849 LINE MINIMIZER BRACKET: DX 0.0010531 0.0021062 DU -0.122802 10.0504 DUDX -1757.39 1499.74 8012.61 PRESSURE: 3254 -4302.35 -71.1385 -46.7932 -71.1385 -4316.44 16.9234 -46.7932 16.9234 -3795.66 GPRESSURE: 3254 -4293.74 -74.1277 -48.3942 -72.5125 -4308.72 16.2781 -46.9327 17.1164 -3784.2 ENERGY: 3254 2606.3069 3615.7616 5547.5570 9.4753 -91155.3800 2487.0639 0.0000 0.0000 0.0000 -76889.2153 0.0000 -76889.2153 -76889.2153 0.0000 -4138.1502 -4128.8861 329585.6008 -4138.1502 -4128.8861 LINE MINIMIZER BRACKET: DX 0.000564536 0.000488562 DU -0.496535 0.373733 DUDX -1757.39 -11.2537 1499.74 PRESSURE: 3255 -4302.98 -71.1827 -46.8128 -71.1827 -4316.92 16.9399 -46.8128 16.9399 -3796.11 GPRESSURE: 3255 -4294.07 -74.1699 -48.4009 -72.6227 -4308.95 16.2135 -46.9892 17.0839 -3784.35 ENERGY: 3255 2606.4978 3615.8413 5547.5566 9.4780 -91155.6147 2487.0360 0.0000 0.0000 0.0000 -76889.2051 0.0000 -76889.2051 -76889.2051 0.0000 -4138.6723 -4129.1246 329585.6008 -4138.6723 -4129.1246 LINE MINIMIZER BRACKET: DX 0.000564536 4.88562e-05 DU -0.496535 0.0102497 DUDX -1757.39 -11.2537 139.849 PRESSURE: 3256 -4302.42 -71.1444 -46.7944 -71.1444 -4316.48 16.9254 -46.7944 16.9254 -3795.71 GPRESSURE: 3256 -4293.77 -74.1335 -48.3942 -72.5249 -4308.74 16.2721 -46.9375 17.1135 -3784.22 ENERGY: 3256 2606.3257 3615.7695 5547.5569 9.4755 -91155.4029 2487.0611 0.0000 0.0000 0.0000 -76889.2141 0.0000 -76889.2141 -76889.2141 0.0000 -4138.2018 -4128.9094 329585.6008 -4138.2018 -4128.9094 LINE MINIMIZER BRACKET: DX 0.000564536 4.88562e-06 DU -0.496535 0.00123385 DUDX -1757.39 -11.2537 3.85636 LINE MINIMIZER REDUCING GRADIENT FROM 10084.2 TO 10.0842 PRESSURE: 3257 -4292.15 -71.3583 -51.8952 -71.3583 -4313.82 18.9013 -51.8952 18.9013 -3787.34 GPRESSURE: 3257 -4286.27 -72.6768 -51.8442 -71.1927 -4309.9 15.5822 -50.6084 18.2443 -3781.53 ENERGY: 3257 2603.1114 3615.5045 5547.6035 9.4403 -91156.4542 2486.0998 0.0000 0.0000 0.0000 -76894.6947 0.0000 -76894.6947 -76894.6947 0.0000 -4131.1037 -4125.9006 329585.6008 -4131.1037 -4125.9006 PRESSURE: 3258 -4283.42 -71.5921 -56.9759 -71.5921 -4312.63 20.9629 -56.9759 20.9629 -3780.62 GPRESSURE: 3258 -4278.93 -71.3118 -55.2874 -69.9544 -4311.09 14.9687 -54.2725 19.4544 -3779.08 ENERGY: 3258 2604.1146 3616.2818 5547.6841 9.4290 -91157.5119 2485.4832 0.0000 0.0000 0.0000 -76894.5192 0.0000 -76894.5192 -76894.5192 0.0000 -4125.5573 -4123.0336 329585.6008 -4125.5573 -4123.0336 LINE MINIMIZER BRACKET: DX 0.000825573 0.000825573 DU -5.48059 0.17549 DUDX -10084.2 -3248.35 3590.11 PRESSURE: 3259 -4287.87 -71.4839 -54.2896 -71.4839 -4313.1 19.841 -54.2896 19.841 -3783.98 GPRESSURE: 3259 -4282.81 -72.0427 -53.4709 -70.6196 -4310.48 15.2671 -52.3346 18.7844 -3780.36 ENERGY: 3259 2603.0567 3615.7395 5547.6371 9.4320 -91156.9591 2485.7676 0.0000 0.0000 0.0000 -76895.3261 0.0000 -76895.3261 -76895.3261 0.0000 -4128.3183 -4124.5483 329585.6008 -4128.3183 -4124.5483 LDB: ============= START OF LOAD BALANCING ============== 1288.31 LDB: ============== END OF LOAD BALANCING =============== 1288.31 LDB: =============== DONE WITH MIGRATION ================ 1288.31 LINE MINIMIZER BRACKET: DX 0.000387433 0.00043814 DU -0.631424 0.806914 DUDX -3248.35 -39.6185 3590.11 PRESSURE: 3260 -4287.4 -71.4887 -54.5678 -71.4887 -4313.04 19.9579 -54.5678 19.9579 -3783.62 GPRESSURE: 3260 -4282.42 -71.9625 -53.663 -70.5462 -4310.54 15.2419 -52.5382 18.8555 -3780.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2603.1090 3615.7805 5547.6414 9.4314 -91157.0128 2485.7348 0.0000 0.0000 0.0000 -76895.3156 0.0000 -76895.3156 -76895.3156 0.0000 -4128.0208 -4124.3929 329585.6008 -4128.0208 -4124.3929 LINE MINIMIZER BRACKET: DX 0.000387433 4.3814e-05 DU -0.631424 0.0104907 DUDX -3248.35 -39.6185 323.347 PRESSURE: 3261 -4287.82 -71.4854 -54.3163 -71.4854 -4313.1 19.8525 -54.3163 19.8525 -3783.95 GPRESSURE: 3261 -4282.77 -72.0358 -53.489 -70.6132 -4310.48 15.2644 -52.3538 18.7911 -3780.34 ENERGY: 3261 2603.0614 3615.7435 5547.6375 9.4320 -91156.9649 2485.7643 0.0000 0.0000 0.0000 -76895.3262 0.0000 -76895.3262 -76895.3262 0.0000 -4128.2889 -4124.5333 329585.6008 -4128.2889 -4124.5333 LINE MINIMIZER BRACKET: DX 4.3814e-06 3.94326e-05 DU -8.74825e-05 0.0105782 DUDX -39.6185 -3.32772 323.347 LINE MINIMIZER REDUCING GRADIENT FROM 10470.4 TO 10.4704 PRESSURE: 3262 -4294.47 -72.4743 -53.3799 -72.4743 -4313.86 20.3667 -53.3799 20.3667 -3782.88 GPRESSURE: 3262 -4291.36 -73.0512 -52.5873 -72.085 -4314.19 16.4471 -51.839 19.2733 -3784.31 ENERGY: 3262 2601.5203 3615.5694 5547.5989 9.4380 -91158.3101 2485.4471 0.0000 0.0000 0.0000 -76898.7363 0.0000 -76898.7363 -76898.7363 0.0000 -4130.4052 -4129.9575 329585.6008 -4130.4052 -4129.9575 PRESSURE: 3263 -4301.71 -73.5006 -52.4565 -73.5006 -4315.15 20.9379 -52.4565 20.9379 -3782.28 GPRESSURE: 3263 -4300.13 -74.1285 -51.6858 -73.6113 -4317.99 17.6833 -51.3236 19.8174 -3788.36 ENERGY: 3263 2601.2063 3615.6552 5547.5707 9.4572 -91159.7037 2485.2327 0.0000 0.0000 0.0000 -76900.5817 0.0000 -76900.5817 -76900.5817 0.0000 -4133.0469 -4135.4918 329585.6008 -4133.0469 -4135.4918 PRESSURE: 3264 -4317.83 -75.4471 -50.6011 -75.4471 -4319.16 22.0023 -50.6011 22.0023 -3782.43 GPRESSURE: 3264 -4318.05 -76.2464 -49.8332 -76.6234 -4325.75 20.0753 -50.2482 20.8301 -3796.57 ENERGY: 3264 2604.2589 3616.6075 5547.5450 9.5351 -91162.5488 2485.1103 0.0000 0.0000 0.0000 -76899.4920 0.0000 -76899.4920 -76899.4920 0.0000 -4139.8047 -4146.7885 329585.6008 -4139.8047 -4146.7885 LINE MINIMIZER BRACKET: DX 0.000406435 0.00081287 DU -1.84539 1.08968 DUDX -6518.79 -2567.98 5333.14 PRESSURE: 3265 -4306.75 -74.1368 -51.8647 -74.1368 -4316.24 21.265 -51.8647 21.265 -3782.17 GPRESSURE: 3265 -4305.94 -74.8092 -51.1026 -74.5874 -4320.51 18.447 -50.9928 20.1265 -3791.07 ENERGY: 3265 2601.6678 3615.8531 5547.5577 9.4770 -91160.6329 2485.1474 0.0000 0.0000 0.0000 -76900.9298 0.0000 -76900.9298 -76900.9298 0.0000 -4135.0536 -4139.1722 329585.6008 -4135.0536 -4139.1722 LINE MINIMIZER BRACKET: DX 0.000267036 0.000545833 DU -0.348068 1.43775 DUDX -2567.98 27.6756 5333.14 PRESSURE: 3266 -4306.24 -74.0643 -51.9324 -74.0643 -4316.12 21.2305 -51.9324 21.2305 -3782.17 GPRESSURE: 3266 -4305.36 -74.732 -51.1695 -74.4804 -4320.25 18.3681 -51.0346 20.0934 -3790.8 ENERGY: 3266 2601.5978 3615.8283 5547.5588 9.4748 -91160.5395 2485.1540 0.0000 0.0000 0.0000 -76900.9258 0.0000 -76900.9258 -76900.9258 0.0000 -4134.8431 -4138.8025 329585.6008 -4134.8431 -4138.8025 LINE MINIMIZER BRACKET: DX 2.67036e-05 0.000545833 DU -0.00397788 1.43775 DUDX -231.913 27.6756 5333.14 PRESSURE: 3267 -4306.7 -74.1281 -51.872 -74.1281 -4316.23 21.2593 -51.872 21.2593 -3782.17 GPRESSURE: 3267 -4305.88 -74.7998 -51.1098 -74.5752 -4320.48 18.4368 -50.9975 20.1207 -3791.04 ENERGY: 3267 2601.6606 3615.8506 5547.5578 9.4768 -91160.6228 2485.1481 0.0000 0.0000 0.0000 -76900.9289 0.0000 -76900.9289 -76900.9289 0.0000 -4135.0315 -4139.1343 329585.6008 -4135.0315 -4139.1343 LINE MINIMIZER BRACKET: DX 2.67036e-06 0.000545833 DU -0.000836925 1.43775 DUDX 1.71364 27.6756 5333.14 PRESSURE: 3268 -4306.75 -74.1368 -51.8647 -74.1368 -4316.24 21.265 -51.8647 21.265 -3782.17 GPRESSURE: 3268 -4305.94 -74.8092 -51.1026 -74.5874 -4320.51 18.447 -50.9928 20.1265 -3791.07 ENERGY: 3268 2601.6678 3615.8531 5547.5577 9.4770 -91160.6329 2485.1474 0.0000 0.0000 0.0000 -76900.9298 0.0000 -76900.9298 -76900.9298 0.0000 -4135.0536 -4139.1722 329585.6008 -4135.0536 -4139.1722 LINE MINIMIZER REDUCING GRADIENT FROM 10779.9 TO 10.7799 PRESSURE: 3269 -4301.04 -71.537 -50.6144 -71.537 -4311.56 23.2657 -50.6144 23.2657 -3779.62 GPRESSURE: 3269 -4299.63 -72.8496 -50.2231 -73.505 -4315.53 21.5041 -50.6241 22.2398 -3787.44 ENERGY: 3269 2601.5690 3615.1606 5547.4497 9.5202 -91162.7187 2484.8088 0.0000 0.0000 0.0000 -76904.2103 0.0000 -76904.2103 -76904.2103 0.0000 -4130.7413 -4134.2006 329585.6008 -4130.7413 -4134.2006 PRESSURE: 3270 -4295.84 -68.9469 -49.378 -68.9469 -4307.36 25.2966 -49.378 25.2966 -3777.59 GPRESSURE: 3270 -4293.41 -70.9102 -49.3493 -72.4459 -4310.61 24.585 -50.2616 24.3772 -3783.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2602.6054 3614.7251 5547.3523 9.5802 -91164.8390 2484.5692 0.0000 0.0000 0.0000 -76906.0069 0.0000 -76906.0069 -76906.0069 0.0000 -4126.9329 -4129.3119 329585.6008 -4126.9329 -4129.3119 PRESSURE: 3271 -4287.02 -63.9681 -46.9214 -63.9681 -4300.12 29.4202 -46.9214 29.4202 -3774.8 GPRESSURE: 3271 -4281.28 -67.2689 -47.5881 -70.5632 -4300.62 30.7783 -49.5331 28.6908 -3776.88 ENERGY: 3271 2608.0809 3614.6250 5547.1894 9.7499 -91169.0273 2484.3853 0.0000 0.0000 0.0000 -76904.9969 0.0000 -76904.9969 -76904.9969 0.0000 -4120.6451 -4119.5945 329585.6008 -4120.6451 -4119.5945 LINE MINIMIZER BRACKET: DX 0.000374608 0.000749215 DU -1.79661 1.01004 DUDX -6735.8 -2695.14 5377.12 PRESSURE: 3272 -4292.73 -67.2819 -48.5498 -67.2819 -4304.74 26.6407 -48.5498 26.6407 -3776.46 GPRESSURE: 3272 -4289.38 -69.6867 -48.7564 -71.8095 -4307.27 26.6234 -50.0111 25.7883 -3781.56 ENERGY: 3272 2603.9263 3614.5776 5547.2933 9.6294 -91166.2474 2484.4642 0.0000 0.0000 0.0000 -76906.3567 0.0000 -76906.3567 -76906.3567 0.0000 -4124.6458 -4126.0694 329585.6008 -4124.6458 -4126.0694 LINE MINIMIZER BRACKET: DX 0.000249704 0.000499511 DU -0.349746 1.35978 DUDX -2695.14 -3.55274 5377.12 LINE MINIMIZER REDUCING GRADIENT FROM 8338.88 TO 8.33888 PRESSURE: 3273 -4298.06 -69.0458 -49.0831 -69.0458 -4309.31 25.8778 -49.0831 25.8778 -3785.67 GPRESSURE: 3273 -4294.48 -70.9478 -48.6684 -73.6431 -4310.49 25.4167 -50.3307 24.8717 -3786.22 ENERGY: 3273 2603.9446 3614.3222 5547.2223 9.6458 -91168.8857 2484.7105 0.0000 0.0000 0.0000 -76909.0404 0.0000 -76909.0404 -76909.0404 0.0000 -4131.0114 -4130.3960 329585.6008 -4131.0114 -4130.3960 PRESSURE: 3274 -4303.79 -70.785 -49.5375 -70.785 -4314.21 25.1248 -49.5375 25.1248 -3795.25 GPRESSURE: 3274 -4299.68 -72.1998 -48.4974 -75.4653 -4313.74 24.2181 -50.57 23.9705 -3790.96 ENERGY: 3274 2604.8529 3614.2976 5547.1586 9.6691 -91171.5423 2485.0233 0.0000 0.0000 0.0000 -76910.5407 0.0000 -76910.5407 -76910.5407 0.0000 -4137.7503 -4134.7940 329585.6008 -4137.7503 -4134.7940 PRESSURE: 3275 -4316.31 -74.303 -50.4832 -74.303 -4325.2 23.7119 -50.4832 23.7119 -3815.47 GPRESSURE: 3275 -4310.23 -74.7714 -48.1773 -79.1734 -4320.5 21.9033 -51.0772 22.2611 -3800.6 ENERGY: 3275 2609.3401 3614.9406 5547.0534 9.7366 -91176.8904 2485.8476 0.0000 0.0000 0.0000 -76909.9721 0.0000 -76909.9721 -76909.9721 0.0000 -4152.3262 -4143.7776 329585.6008 -4152.3262 -4143.7776 LINE MINIMIZER BRACKET: DX 0.000395214 0.000790428 DU -1.50035 0.568688 DUDX -5303.36 -2268.33 3801.1 PRESSURE: 3276 -4308.39 -72.1134 -49.9241 -72.1134 -4318.23 24.5942 -49.9241 24.5942 -3802.78 GPRESSURE: 3276 -4303.68 -73.1634 -48.4059 -76.8644 -4316.3 23.3449 -50.7924 23.3291 -3794.62 ENERGY: 3276 2606.1369 3614.4331 5547.1152 9.6914 -91173.5864 2485.3050 0.0000 0.0000 0.0000 -76910.9047 0.0000 -76910.9047 -76910.9047 0.0000 -4143.1337 -4138.1975 329585.6008 -4143.1337 -4138.1975 LINE MINIMIZER BRACKET: DX 0.000300046 0.000490382 DU -0.363968 0.932655 DUDX -2268.33 35.5187 3801.1 PRESSURE: 3277 -4307.91 -71.974 -49.8861 -71.974 -4317.8 24.6443 -49.8861 24.6443 -3802.01 GPRESSURE: 3277 -4303.26 -73.0602 -48.4163 -76.7176 -4316.03 23.4292 -50.7708 23.3902 -3794.24 ENERGY: 3277 2605.9854 3614.4135 5547.1193 9.6890 -91173.3698 2485.2751 0.0000 0.0000 0.0000 -76910.8874 0.0000 -76910.8874 -76910.8874 0.0000 -4142.5721 -4137.8413 329585.6008 -4142.5721 -4137.8413 LINE MINIMIZER BRACKET: DX 3.00046e-05 0.000490382 DU -0.0173505 0.932655 DUDX -194.838 35.5187 3801.1 PRESSURE: 3278 -4308.35 -72.1006 -49.9206 -72.1006 -4318.18 24.6001 -49.9206 24.6001 -3802.71 GPRESSURE: 3278 -4303.64 -73.1543 -48.4073 -76.8508 -4316.27 23.3541 -50.7906 23.336 -3794.58 ENERGY: 3278 2606.1216 3614.4311 5547.1156 9.6912 -91173.5667 2485.3020 0.0000 0.0000 0.0000 -76910.9053 0.0000 -76910.9053 -76910.9053 0.0000 -4143.0798 -4138.1643 329585.6008 -4143.0798 -4138.1643 LINE MINIMIZER BRACKET: DX 2.70041e-05 3.00046e-06 DU -0.0179503 0.000599803 DUDX -194.838 12.4763 35.5187 PRESSURE: 3279 -4308.3 -72.0833 -49.9189 -72.0833 -4318.15 24.6044 -49.9189 24.6044 -3802.63 GPRESSURE: 3279 -4303.6 -73.1404 -48.4102 -76.8327 -4316.25 23.3616 -50.7902 23.3413 -3794.54 ENERGY: 3279 2606.1078 3614.4293 5547.1160 9.6910 -91173.5457 2485.2993 0.0000 0.0000 0.0000 -76910.9024 0.0000 -76910.9024 -76910.9024 0.0000 -4143.0274 -4138.1305 329585.6008 -4143.0274 -4138.1305 LDB: ============= START OF LOAD BALANCING ============== 1295.95 LDB: ============== END OF LOAD BALANCING =============== 1295.95 LDB: =============== DONE WITH MIGRATION ================ 1295.95 LINE MINIMIZER BRACKET: DX 2.70041e-06 3.00046e-06 DU -0.00290941 0.000599803 DUDX -8.25231 12.4763 35.5187 LINE MINIMIZER REDUCING GRADIENT FROM 6992.71 TO 6.99271 PRESSURE: 3280 -4300.11 -69.1154 -49.3773 -69.1154 -4315.4 24.461 -49.3773 24.461 -3797.14 GPRESSURE: 3280 -4297.6 -69.4654 -48.4909 -73.3403 -4315.27 23.0512 -50.5108 23.0623 -3791.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2605.0123 3613.5309 5547.0721 9.6157 -91173.5692 2485.2081 0.0000 0.0000 0.0000 -76913.1302 0.0000 -76913.1302 -76913.1302 0.0000 -4137.5514 -4134.8841 329585.6008 -4137.5514 -4134.8841 PRESSURE: 3281 -4292.27 -66.2001 -48.8681 -66.2001 -4312.89 24.3099 -48.8681 24.3099 -3791.96 GPRESSURE: 3281 -4291.75 -65.8487 -48.5924 -69.9047 -4314.3 22.7293 -50.2541 22.7712 -3789.1 ENERGY: 3281 2604.6305 3612.8139 5547.0366 9.5479 -91173.6163 2485.1631 0.0000 0.0000 0.0000 -76914.4243 0.0000 -76914.4243 -76914.4243 0.0000 -4132.3722 -4131.7160 329585.6008 -4132.3722 -4131.7160 PRESSURE: 3282 -4277.39 -60.3773 -47.8078 -60.3773 -4308.76 24.0666 -47.8078 24.0666 -3782.24 GPRESSURE: 3282 -4280.16 -58.6217 -48.7229 -63.0433 -4312.59 22.1162 -49.6727 22.2256 -3783.78 ENERGY: 3282 2606.0093 3611.9236 5546.9909 9.4346 -91173.6907 2485.2107 0.0000 0.0000 0.0000 -76914.1216 0.0000 -76914.1216 -76914.1216 0.0000 -4122.7983 -4125.5103 329585.6008 -4122.7983 -4125.5103 LINE MINIMIZER BRACKET: DX 0.000386732 0.000773464 DU -1.29417 0.302711 DUDX -4516.39 -2040.41 2911.5 PRESSURE: 3283 -4285.92 -63.7369 -48.4324 -63.7369 -4311.06 24.189 -48.4324 24.189 -3787.78 GPRESSURE: 3283 -4286.88 -62.7974 -48.6622 -67.006 -4313.6 22.4552 -50.0232 22.5281 -3786.87 ENERGY: 3283 2604.8611 3612.3522 5547.0134 9.4967 -91173.6739 2485.1607 0.0000 0.0000 0.0000 -76914.7899 0.0000 -76914.7899 -76914.7899 0.0000 -4128.2553 -4129.1189 329585.6008 -4128.2553 -4129.1189 LINE MINIMIZER BRACKET: DX 0.000324492 0.000448973 DU -0.365516 0.668227 DUDX -2040.41 37.053 2911.5 PRESSURE: 3284 -4286.53 -63.9833 -48.4782 -63.9833 -4311.23 24.1938 -48.4782 24.1938 -3788.18 GPRESSURE: 3284 -4287.36 -63.1023 -48.6575 -67.2961 -4313.67 22.4758 -50.0485 22.5455 -3787.09 ENERGY: 3284 2604.8154 3612.3926 5547.0154 9.5016 -91173.6608 2485.1595 0.0000 0.0000 0.0000 -76914.7763 0.0000 -76914.7763 -76914.7763 0.0000 -4128.6499 -4129.3686 329585.6008 -4128.6499 -4129.3686 LINE MINIMIZER BRACKET: DX 3.24492e-05 0.000448973 DU -0.0135866 0.668227 DUDX -170.684 37.053 2911.5 PRESSURE: 3285 -4285.99 -63.7655 -48.4376 -63.7655 -4311.08 24.1904 -48.4376 24.1904 -3787.82 GPRESSURE: 3285 -4286.94 -62.8317 -48.6624 -67.039 -4313.6 22.4584 -50.0264 22.5306 -3786.89 ENERGY: 3285 2604.8563 3612.3561 5547.0136 9.4972 -91173.6723 2485.1606 0.0000 0.0000 0.0000 -76914.7885 0.0000 -76914.7885 -76914.7885 0.0000 -4128.2944 -4129.1436 329585.6008 -4128.2944 -4129.1436 LINE MINIMIZER BRACKET: DX 3.24492e-06 0.000448973 DU -0.00131157 0.668227 DUDX 16.2816 37.053 2911.5 PRESSURE: 3286 -4285.92 -63.7369 -48.4324 -63.7369 -4311.06 24.189 -48.4324 24.189 -3787.78 GPRESSURE: 3286 -4286.88 -62.7974 -48.6622 -67.006 -4313.6 22.4552 -50.0232 22.5281 -3786.87 ENERGY: 3286 2604.8611 3612.3522 5547.0134 9.4967 -91173.6739 2485.1607 0.0000 0.0000 0.0000 -76914.7899 0.0000 -76914.7899 -76914.7899 0.0000 -4128.2553 -4129.1189 329585.6008 -4128.2553 -4129.1189 LINE MINIMIZER REDUCING GRADIENT FROM 6782.77 TO 6.78277 PRESSURE: 3287 -4288.88 -66.5336 -48.7657 -66.5336 -4310.8 24.4362 -48.7657 24.4362 -3788.34 GPRESSURE: 3287 -4291.25 -65.0487 -49.452 -69.5106 -4315.42 22.9659 -50.7323 22.8777 -3790.1 ENERGY: 3287 2603.9790 3611.7495 5546.9494 9.4460 -91174.3666 2485.4203 0.0000 0.0000 0.0000 -76916.8224 0.0000 -76916.8224 -76916.8224 0.0000 -4129.3386 -4132.2547 329585.6008 -4129.3386 -4132.2547 PRESSURE: 3288 -4292.07 -69.3516 -49.1142 -69.3516 -4310.8 24.6794 -49.1142 24.6794 -3789.16 GPRESSURE: 3288 -4295.66 -67.3208 -50.2541 -72.0363 -4317.3 23.4717 -51.4593 23.2201 -3793.39 ENERGY: 3288 2603.6661 3611.2931 5546.8919 9.4019 -91175.0754 2485.7195 0.0000 0.0000 0.0000 -76918.1030 0.0000 -76918.1030 -76918.1030 0.0000 -4130.6748 -4135.4487 329585.6008 -4130.6748 -4135.4487 PRESSURE: 3289 -4299.18 -74.9955 -49.8079 -74.9955 -4311.6 25.1223 -49.8079 25.1223 -3791.48 GPRESSURE: 3289 -4304.62 -71.8698 -51.8479 -77.0874 -4321.27 24.4228 -52.898 23.859 -3800.09 ENERGY: 3289 2604.7478 3610.8190 5546.7964 9.3336 -91176.5242 2486.4367 0.0000 0.0000 0.0000 -76918.3907 0.0000 -76918.3907 -76918.3907 0.0000 -4134.0867 -4141.9936 329585.6008 -4134.0867 -4141.9936 PRESSURE: 3290 -4316.2 -86.7041 -51.243 -86.7041 -4315.85 26.2031 -51.243 26.2031 -3798.58 GPRESSURE: 3290 -4323.02 -81.3676 -55.0374 -87.5689 -4329.52 26.4999 -55.7904 25.2986 -3813.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2613.7442 3611.6282 5546.6846 9.2779 -91179.2696 2488.3453 0.0000 0.0000 0.0000 -76909.5894 0.0000 -76909.5894 -76909.5894 0.0000 -4143.5431 -4155.3754 329585.6008 -4143.5431 -4155.3754 LINE MINIMIZER BRACKET: DX 0.000717395 0.00143479 DU -0.287716 8.8013 DUDX -2489.31 1805.19 10401.4 PRESSURE: 3291 -4296.17 -72.6888 -49.5036 -72.6888 -4311.15 24.9183 -49.5036 24.9183 -3790.38 GPRESSURE: 3291 -4300.94 -70.0113 -51.1752 -75.0256 -4319.62 24.013 -52.288 23.5734 -3797.29 ENERGY: 3291 2604.0301 3610.9422 5546.8323 9.3583 -91175.9217 2486.1242 0.0000 0.0000 0.0000 -76918.6346 0.0000 -76918.6346 -76918.6346 0.0000 -4132.5660 -4139.2854 329585.6008 -4132.5660 -4139.2854 LINE MINIMIZER BRACKET: DX 0.000423903 0.000293493 DU -0.53164 0.243924 DUDX -2489.31 48.0929 1805.19 PRESSURE: 3292 -4295.75 -72.346 -49.4725 -72.346 -4311.08 24.8985 -49.4725 24.8985 -3790.22 GPRESSURE: 3292 -4300.42 -69.7341 -51.0911 -74.7174 -4319.37 23.9629 -52.2132 23.5422 -3796.88 ENERGY: 3292 2603.9579 3610.9681 5546.8379 9.3622 -91175.8269 2486.0812 0.0000 0.0000 0.0000 -76918.6196 0.0000 -76918.6196 -76918.6196 0.0000 -4132.3503 -4138.8875 329585.6008 -4132.3503 -4138.8875 LINE MINIMIZER BRACKET: DX 4.23903e-05 0.000293493 DU -0.0150235 0.243924 DUDX -205.638 48.0929 1805.19 PRESSURE: 3293 -4296.13 -72.653 -49.4974 -72.653 -4311.14 24.9163 -49.4974 24.9163 -3790.37 GPRESSURE: 3293 -4300.89 -69.982 -51.1637 -74.9934 -4319.6 24.0083 -52.2775 23.5701 -3797.25 ENERGY: 3293 2604.0225 3610.9447 5546.8329 9.3587 -91175.9131 2486.1199 0.0000 0.0000 0.0000 -76918.6345 0.0000 -76918.6345 -76918.6345 0.0000 -4132.5453 -4139.2468 329585.6008 -4132.5453 -4139.2468 LINE MINIMIZER BRACKET: DX 4.23903e-06 0.000293493 DU -0.000120012 0.243924 DUDX 22.7184 48.0929 1805.19 PRESSURE: 3294 -4296.17 -72.6888 -49.5036 -72.6888 -4311.15 24.9183 -49.5036 24.9183 -3790.38 GPRESSURE: 3294 -4300.94 -70.0113 -51.1752 -75.0256 -4319.62 24.013 -52.288 23.5734 -3797.29 ENERGY: 3294 2604.0301 3610.9422 5546.8323 9.3583 -91175.9217 2486.1242 0.0000 0.0000 0.0000 -76918.6346 0.0000 -76918.6346 -76918.6346 0.0000 -4132.5660 -4139.2854 329585.6008 -4132.5660 -4139.2854 LINE MINIMIZER REDUCING GRADIENT FROM 6862.34 TO 6.86234 PRESSURE: 3295 -4288.49 -69.3768 -50.9665 -69.3768 -4308.86 23.9922 -50.9665 23.9922 -3798.28 GPRESSURE: 3295 -4290.23 -66.7587 -50.9139 -72.0357 -4312.49 21.9276 -52.188 22.3451 -3797.35 ENERGY: 3295 2604.2335 3610.2868 5546.7230 9.3444 -91178.8126 2486.3692 0.0000 0.0000 0.0000 -76921.8558 0.0000 -76921.8558 -76921.8558 0.0000 -4131.8768 -4133.3581 329585.6008 -4131.8768 -4133.3581 PRESSURE: 3296 -4281.81 -66.1615 -52.3412 -66.1615 -4307.48 23.2039 -52.3412 23.2039 -3806.93 GPRESSURE: 3296 -4279.75 -63.6039 -50.5342 -69.1447 -4305.47 19.9638 -51.9828 21.2246 -3797.42 ENERGY: 3296 2606.4505 3610.1541 5546.6391 9.3607 -91181.6843 2486.7702 0.0000 0.0000 0.0000 -76922.3096 0.0000 -76922.3096 -76922.3096 0.0000 -4132.0759 -4127.5458 329585.6008 -4132.0759 -4127.5458 PRESSURE: 3297 -4270.97 -59.9912 -55.3361 -59.9912 -4307.8 21.7067 -55.3361 21.7067 -3826.58 GPRESSURE: 3297 -4258.98 -57.5506 -49.9476 -63.6042 -4292.03 16.0563 -51.754 18.9884 -3797.7 ENERGY: 3297 2616.9311 3611.4534 5546.5479 9.4835 -91187.3512 2488.0372 0.0000 0.0000 0.0000 -76914.8980 0.0000 -76914.8980 -76914.8980 0.0000 -4135.1192 -4116.2368 329585.6008 -4135.1192 -4116.2368 LINE MINIMIZER BRACKET: DX 0.000671792 0.00134358 DU -0.453885 7.41165 DUDX -2753.42 1353.83 9566.68 PRESSURE: 3298 -4283.97 -67.2133 -51.908 -67.2133 -4307.85 23.4698 -51.908 23.4698 -3803.97 GPRESSURE: 3298 -4283.26 -64.6341 -50.6892 -70.0895 -4307.81 20.6248 -52.0796 21.603 -3797.4 ENERGY: 3298 2605.4871 3610.1403 5546.6643 9.3519 -91180.7436 2486.6192 0.0000 0.0000 0.0000 -76922.4808 0.0000 -76922.4808 -76922.4808 0.0000 -4131.9283 -4129.4894 329585.6008 -4131.9283 -4129.4894 LINE MINIMIZER BRACKET: DX 0.00044772 0.000224073 DU -0.625029 0.171143 DUDX -2753.42 -16.0619 1353.83 PRESSURE: 3299 -4283.75 -67.1164 -51.9536 -67.1164 -4307.81 23.4447 -51.9536 23.4447 -3804.26 GPRESSURE: 3299 -4282.91 -64.5394 -50.6761 -70.0033 -4307.58 20.5612 -52.0725 21.5662 -3797.4 ENERGY: 3299 2605.5734 3610.1391 5546.6616 9.3526 -91180.8383 2486.6335 0.0000 0.0000 0.0000 -76922.4781 0.0000 -76922.4781 -76922.4781 0.0000 -4131.9393 -4129.2951 329585.6008 -4131.9393 -4129.2951 LINE MINIMIZER BRACKET: DX 0.00044772 2.24073e-05 DU -0.625029 0.00270242 DUDX -2753.42 -16.0619 120.93 PRESSURE: 3300 -4283.94 -67.204 -51.9145 -67.204 -4307.85 23.4674 -51.9145 23.4674 -3804 GPRESSURE: 3300 -4283.22 -64.6251 -50.6897 -70.0813 -4307.79 20.6188 -52.0809 21.5993 -3797.4 TIMING: 3300 CPU: 1279.21, 0.382703/step Wall: 1279.21, 0.382703/step, 0.0744144 hours remaining, 2553.117188 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 2605.4957 3610.1402 5546.6640 9.3520 -91180.7545 2486.6206 0.0000 0.0000 0.0000 -76922.4820 0.0000 -76922.4820 -76922.4820 0.0000 -4131.9309 -4129.4716 329585.6008 -4131.9309 -4129.4716 LINE MINIMIZER BRACKET: DX 2.24073e-06 2.01665e-05 DU -0.00126466 0.00396708 DUDX -16.0619 -2.36523 120.93 LINE MINIMIZER REDUCING GRADIENT FROM 6215.78 TO 6.21578 PRESSURE: 3301 -4298.86 -72.4976 -54.6276 -72.4976 -4322.12 21.4887 -54.6276 21.4887 -3804.81 GPRESSURE: 3301 -4293.68 -70.6643 -53.1745 -75.7499 -4315.63 18.7459 -53.9148 20.6618 -3794.5 ENERGY: 3301 2605.9141 3610.6806 5546.6181 9.3733 -91185.1116 2487.2359 0.0000 0.0000 0.0000 -76925.2895 0.0000 -76925.2895 -76925.2895 0.0000 -4141.9296 -4134.6026 329585.6008 -4141.9296 -4134.6026 PRESSURE: 3302 -4314.55 -77.9251 -57.3757 -77.9251 -4337.4 19.5669 -57.3757 19.5669 -3806.47 GPRESSURE: 3302 -4304.22 -76.8342 -55.677 -81.5572 -4323.76 16.933 -55.7706 19.7772 -3791.75 ENERGY: 3302 2608.3430 3611.6310 5546.5871 9.4152 -91189.4970 2487.9841 0.0000 0.0000 0.0000 -76925.5366 0.0000 -76925.5366 -76925.5366 0.0000 -4152.8075 -4139.9086 329585.6008 -4152.8075 -4139.9086 PRESSURE: 3303 -4348.69 -89.0467 -62.771 -89.0467 -4370.48 15.7541 -62.771 15.7541 -3812.07 GPRESSURE: 3303 -4325.99 -89.4399 -60.5208 -93.436 -4340.37 13.3326 -59.3421 18.0216 -3786.41 ENERGY: 3303 2619.2241 3614.7657 5546.5695 9.5611 -91198.2519 2489.8786 0.0000 0.0000 0.0000 -76918.2529 0.0000 -76918.2529 -76918.2529 0.0000 -4177.0803 -4150.9197 329585.6008 -4177.0803 -4150.9197 LINE MINIMIZER BRACKET: DX 0.000670402 0.0013408 DU -0.247101 7.2837 DUDX -2337.72 1537.14 9281.91 PRESSURE: 3304 -4308.12 -75.7109 -56.2793 -75.7109 -4331.14 20.3283 -56.2793 20.3283 -3805.71 GPRESSURE: 3304 -4299.95 -74.3204 -54.6822 -79.1891 -4320.46 17.6507 -55.0357 20.1195 -3792.85 ENERGY: 3304 2607.1217 3611.1983 5546.5978 9.3958 -91187.7289 2487.6664 0.0000 0.0000 0.0000 -76925.7489 0.0000 -76925.7489 -76925.7489 0.0000 -4148.3193 -4137.7523 329585.6008 -4148.3193 -4137.7523 LINE MINIMIZER BRACKET: DX 0.000400032 0.000270369 DU -0.459336 0.212235 DUDX -2337.72 -25.1894 1537.14 PRESSURE: 3305 -4308.75 -75.9167 -56.3918 -75.9167 -4331.75 20.2572 -56.3918 20.2572 -3805.77 GPRESSURE: 3305 -4300.38 -74.5558 -54.7845 -79.41 -4320.78 17.5845 -55.1129 20.0902 -3792.73 ENERGY: 3305 2607.2291 3611.2386 5546.5967 9.3976 -91187.9031 2487.6972 0.0000 0.0000 0.0000 -76925.7440 0.0000 -76925.7440 -76925.7440 0.0000 -4148.7589 -4137.9640 329585.6008 -4148.7589 -4137.9640 LINE MINIMIZER BRACKET: DX 0.000400032 2.70369e-05 DU -0.459336 0.00489707 DUDX -2337.72 -25.1894 131.032 PRESSURE: 3306 -4308.18 -75.731 -56.2924 -75.731 -4331.19 20.3185 -56.2924 20.3185 -3805.71 GPRESSURE: 3306 -4299.99 -74.3435 -54.6941 -79.2103 -4320.49 17.6414 -55.0453 20.1138 -3792.83 ENERGY: 3306 2607.1323 3611.2023 5546.5977 9.3960 -91187.7439 2487.6695 0.0000 0.0000 0.0000 -76925.7461 0.0000 -76925.7461 -76925.7461 0.0000 -4148.3604 -4137.7705 329585.6008 -4148.3604 -4137.7705 LINE MINIMIZER BRACKET: DX 0.000400032 2.70369e-06 DU -0.459336 0.00273971 DUDX -2337.72 -25.1894 -9.56139 PRESSURE: 3307 -4308.12 -75.7109 -56.2793 -75.7109 -4331.14 20.3283 -56.2793 20.3283 -3805.71 GPRESSURE: 3307 -4299.95 -74.3204 -54.6822 -79.1891 -4320.46 17.6507 -55.0357 20.1195 -3792.85 ENERGY: 3307 2607.1217 3611.1983 5546.5978 9.3958 -91187.7289 2487.6664 0.0000 0.0000 0.0000 -76925.7489 0.0000 -76925.7489 -76925.7489 0.0000 -4148.3193 -4137.7523 329585.6008 -4148.3193 -4137.7523 LINE MINIMIZER REDUCING GRADIENT FROM 6031.96 TO 6.03196 PRESSURE: 3308 -4296.59 -71.6931 -52.932 -71.6931 -4324.74 21.1882 -52.932 21.1882 -3803.5 GPRESSURE: 3308 -4290.61 -70.6059 -52.6012 -74.4558 -4315.96 20.2095 -52.322 23.081 -3795.85 ENERGY: 3308 2605.7266 3610.7102 5546.5250 9.4267 -91188.6774 2487.8543 0.0000 0.0000 0.0000 -76928.4346 0.0000 -76928.4346 -76928.4346 0.0000 -4141.6102 -4134.1388 329585.6008 -4141.6102 -4134.1388 PRESSURE: 3309 -4285.85 -67.7676 -49.5493 -67.7676 -4319.05 22.1223 -49.5493 22.1223 -3801.95 GPRESSURE: 3309 -4281.39 -66.9769 -50.462 -69.8056 -4311.48 22.8339 -49.5492 26.1062 -3798.86 ENERGY: 3309 2606.1366 3610.6494 5546.4718 9.4872 -91189.5545 2488.1608 0.0000 0.0000 0.0000 -76928.6486 0.0000 -76928.6486 -76928.6486 0.0000 -4135.6164 -4130.5784 329585.6008 -4135.6164 -4130.5784 PRESSURE: 3310 -4266.93 -60.2123 -42.822 -60.2123 -4310.2 24.1423 -42.822 24.1423 -3801.05 GPRESSURE: 3310 -4263.53 -59.9764 -46.143 -60.7829 -4303.06 28.222 -43.9785 32.2826 -3805.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2612.3755 3611.8066 5546.4239 9.6980 -91191.3335 2489.1272 0.0000 0.0000 0.0000 -76921.9024 0.0000 -76921.9024 -76921.9024 0.0000 -4126.0571 -4123.9002 329585.6008 -4126.0571 -4123.9002 LINE MINIMIZER BRACKET: DX 0.000640441 0.00128088 DU -0.214018 6.74622 DUDX -2276.64 1477.16 8981.7 PRESSURE: 3311 -4290.12 -69.3703 -50.9434 -69.3703 -4321.27 21.7493 -50.9434 21.7493 -3802.52 GPRESSURE: 3311 -4285.12 -68.458 -51.3525 -71.7043 -4313.29 21.772 -50.6974 24.8815 -3797.65 ENERGY: 3311 2605.7514 3610.6227 5546.4911 9.4589 -91189.2002 2488.0216 0.0000 0.0000 0.0000 -76928.8545 0.0000 -76928.8545 -76928.8545 0.0000 -4137.9678 -4132.0188 329585.6008 -4137.9678 -4132.0188 LINE MINIMIZER BRACKET: DX 0.000379298 0.000261143 DU -0.419864 0.205846 DUDX -2276.64 -53.3006 1477.16 PRESSURE: 3312 -4289.68 -69.2132 -50.8032 -69.2132 -4321.03 21.7893 -50.8032 21.7893 -3802.45 GPRESSURE: 3312 -4284.74 -68.3124 -51.2615 -71.5179 -4313.1 21.881 -50.5818 25.0065 -3797.76 ENERGY: 3312 2605.7764 3610.6222 5546.4890 9.4615 -91189.2295 2488.0346 0.0000 0.0000 0.0000 -76928.8458 0.0000 -76928.8458 -76928.8458 0.0000 -4137.7195 -4131.8667 329585.6008 -4137.7195 -4131.8667 LINE MINIMIZER BRACKET: DX 0.000379298 2.61143e-05 DU -0.419864 0.00872915 DUDX -2276.64 -53.3006 99.7293 PRESSURE: 3313 -4290.07 -69.3556 -50.9285 -69.3556 -4321.24 21.7506 -50.9285 21.7506 -3802.51 GPRESSURE: 3313 -4285.08 -68.4445 -51.3427 -71.687 -4313.27 21.7801 -50.6848 24.8913 -3797.66 ENERGY: 3313 2605.7538 3610.6226 5546.4909 9.4592 -91189.2006 2488.0229 0.0000 0.0000 0.0000 -76928.8513 0.0000 -76928.8513 -76928.8513 0.0000 -4137.9399 -4132.0005 329585.6008 -4137.9399 -4132.0005 LINE MINIMIZER BRACKET: DX 0.000379298 2.61143e-06 DU -0.419864 0.00322597 DUDX -2276.64 -53.3006 -37.9977 PRESSURE: 3314 -4290.12 -69.3703 -50.9434 -69.3703 -4321.27 21.7493 -50.9434 21.7493 -3802.52 GPRESSURE: 3314 -4285.12 -68.458 -51.3525 -71.7043 -4313.29 21.772 -50.6974 24.8815 -3797.65 ENERGY: 3314 2605.7514 3610.6227 5546.4911 9.4589 -91189.2002 2488.0216 0.0000 0.0000 0.0000 -76928.8545 0.0000 -76928.8545 -76928.8545 0.0000 -4137.9678 -4132.0188 329585.6008 -4137.9678 -4132.0188 LINE MINIMIZER REDUCING GRADIENT FROM 5301.48 TO 5.30148 PRESSURE: 3315 -4293.33 -73.356 -52.1125 -73.356 -4317.72 19.4777 -52.1125 19.4777 -3799.75 GPRESSURE: 3315 -4294 -71.8242 -51.8145 -74.8495 -4316 19.1918 -52.0551 22.8501 -3799.17 ENERGY: 3315 2604.2607 3610.7484 5546.4395 9.5049 -91190.9513 2488.7531 0.0000 0.0000 0.0000 -76931.2448 0.0000 -76931.2448 -76931.2448 0.0000 -4136.9343 -4136.3895 329585.6008 -4136.9343 -4136.3895 PRESSURE: 3316 -4297.24 -77.434 -53.3246 -77.434 -4314.89 17.2774 -53.3246 17.2774 -3797.65 GPRESSURE: 3316 -4302.99 -75.2704 -52.3085 -78.0914 -4318.84 16.672 -53.4487 20.8744 -3800.76 ENERGY: 3316 2604.2828 3611.2680 5546.4030 9.5737 -91192.7015 2489.5823 0.0000 0.0000 0.0000 -76931.5917 0.0000 -76931.5917 -76931.5917 0.0000 -4136.5937 -4140.8638 329585.6008 -4136.5937 -4140.8638 PRESSURE: 3317 -4307.14 -85.887 -55.6611 -85.887 -4311.58 13.0714 -55.6611 13.0714 -3795.41 GPRESSURE: 3317 -4321.32 -82.4385 -53.1696 -84.8606 -4325.02 11.7964 -56.113 17.0693 -3804.19 ENERGY: 3317 2608.8660 3613.4907 5546.3758 9.7795 -91196.2453 2491.5345 0.0000 0.0000 0.0000 -76926.1989 0.0000 -76926.1989 -76926.1989 0.0000 -4138.0450 -4150.1774 329585.6008 -4138.0450 -4150.1774 LINE MINIMIZER BRACKET: DX 0.00064704 0.00129408 DU -0.346891 5.39283 DUDX -2143.22 1015.29 7335.36 PRESSURE: 3318 -4295.85 -76.0974 -52.9388 -76.0974 -4315.72 17.9881 -52.9388 17.9881 -3798.27 GPRESSURE: 3318 -4300 -74.1408 -52.1594 -77.0272 -4317.89 17.4882 -53.0042 21.5137 -3800.23 ENERGY: 3318 2604.1091 3611.0545 5546.4133 9.5487 -91192.1154 2489.3002 0.0000 0.0000 0.0000 -76931.6897 0.0000 -76931.6897 -76931.6897 0.0000 -4136.6131 -4139.3733 329585.6008 -4136.6131 -4139.3733 LINE MINIMIZER BRACKET: DX 0.000435319 0.000211721 DU -0.444872 0.0979803 DUDX -2143.22 -18.3623 1015.29 PRESSURE: 3319 -4295.98 -76.2322 -52.9744 -76.2322 -4315.64 17.9177 -52.9744 17.9177 -3798.2 GPRESSURE: 3319 -4300.3 -74.2547 -52.1718 -77.1346 -4317.98 17.4079 -53.0453 21.4501 -3800.29 ENERGY: 3319 2604.1192 3611.0740 5546.4122 9.5511 -91192.1730 2489.3280 0.0000 0.0000 0.0000 -76931.6887 0.0000 -76931.6887 -76931.6887 0.0000 -4136.6066 -4139.5210 329585.6008 -4136.6066 -4139.5210 LINE MINIMIZER BRACKET: DX 0.000435319 2.11721e-05 DU -0.444872 0.000989317 DUDX -2143.22 -18.3623 84.9867 PRESSURE: 3320 -4295.87 -76.1186 -52.9437 -76.1186 -4315.72 17.9751 -52.9437 17.9751 -3798.26 GPRESSURE: 3320 -4300.04 -74.1592 -52.161 -77.0444 -4317.9 17.4736 -53.01 21.5019 -3800.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2604.1104 3611.0573 5546.4131 9.5490 -91192.1252 2489.3041 0.0000 0.0000 0.0000 -76931.6913 0.0000 -76931.6913 -76931.6913 0.0000 -4136.6141 -4139.3962 329585.6008 -4136.6141 -4139.3962 LINE MINIMIZER BRACKET: DX 2.98642e-06 1.81857e-05 DU -0.00166695 0.00265627 DUDX -18.3623 -3.79064 84.9867 LINE MINIMIZER REDUCING GRADIENT FROM 4366.89 TO 4.36689 PRESSURE: 3321 -4288.23 -72.3941 -52.2854 -72.3941 -4313.72 19.6331 -52.2854 19.6331 -3797.41 GPRESSURE: 3321 -4292.48 -70.5725 -51.489 -73.8866 -4315.91 16.8356 -52.415 21.1247 -3797.3 ENERGY: 3321 2603.8191 3611.4463 5546.3247 9.5374 -91194.4505 2489.5950 0.0000 0.0000 0.0000 -76933.7279 0.0000 -76933.7279 -76933.7279 0.0000 -4133.1202 -4135.2310 329585.6008 -4133.1202 -4135.2310 PRESSURE: 3322 -4281.09 -68.674 -51.6136 -68.674 -4312.42 21.3242 -51.6136 21.3242 -3797.1 GPRESSURE: 3322 -4284.97 -66.9959 -50.799 -70.737 -4314.15 16.2365 -51.8082 20.7876 -3794.46 ENERGY: 3322 2604.8505 3612.1372 5546.2536 9.5422 -91196.7920 2489.9578 0.0000 0.0000 0.0000 -76934.0508 0.0000 -76934.0508 -76934.0508 0.0000 -4130.2059 -4131.1958 329585.6008 -4130.2059 -4131.1958 PRESSURE: 3323 -4268.47 -61.5513 -50.2245 -61.5513 -4311.43 24.726 -50.2245 24.726 -3798.1 GPRESSURE: 3323 -4270.29 -60.1749 -49.3606 -64.7758 -4310.85 15.0888 -50.5479 20.1554 -3789.05 ENERGY: 3323 2610.8789 3614.4241 5546.1635 9.6010 -91201.4273 2490.8985 0.0000 0.0000 0.0000 -76929.4612 0.0000 -76929.4612 -76929.4612 0.0000 -4126.0027 -4123.3976 329585.6008 -4126.0027 -4123.3976 LINE MINIMIZER BRACKET: DX 0.000663391 0.00132678 DU -0.322844 4.58957 DUDX -1760.84 843.961 6049.53 PRESSURE: 3324 -4283.28 -69.8773 -51.8071 -69.8773 -4312.76 20.7865 -51.8071 20.7865 -3797.17 GPRESSURE: 3324 -4287.33 -68.1521 -50.998 -71.759 -4314.69 16.4229 -51.9825 20.8916 -3795.38 ENERGY: 3324 2604.3802 3611.8854 5546.2742 9.5389 -91196.0514 2489.8350 0.0000 0.0000 0.0000 -76934.1376 0.0000 -76934.1376 -76934.1376 0.0000 -4131.0717 -4132.4664 329585.6008 -4131.0717 -4132.4664 LINE MINIMIZER BRACKET: DX 0.000453009 0.000210382 DU -0.40969 0.0868457 DUDX -1760.84 18.0067 843.961 PRESSURE: 3325 -4283.75 -70.122 -51.8656 -70.122 -4312.83 20.6603 -51.8656 20.6603 -3797.17 GPRESSURE: 3325 -4287.83 -68.3859 -51.0578 -71.9661 -4314.79 16.4528 -52.0361 20.9045 -3795.56 ENERGY: 3325 2604.2963 3611.8351 5546.2789 9.5384 -91195.8797 2489.8095 0.0000 0.0000 0.0000 -76934.1214 0.0000 -76934.1214 -76934.1214 0.0000 -4131.2512 -4132.7264 329585.6008 -4131.2512 -4132.7264 LINE MINIMIZER BRACKET: DX 4.53009e-05 0.000210382 DU -0.0162798 0.0868457 DUDX -159.87 18.0067 843.961 PRESSURE: 3326 -4283.33 -69.902 -51.812 -69.902 -4312.77 20.7759 -51.812 20.7759 -3797.17 GPRESSURE: 3326 -4287.39 -68.1756 -51.0032 -71.7798 -4314.7 16.428 -51.9869 20.8948 -3795.4 ENERGY: 3326 2604.3715 3611.8803 5546.2747 9.5389 -91196.0367 2489.8324 0.0000 0.0000 0.0000 -76934.1388 0.0000 -76934.1388 -76934.1388 0.0000 -4131.0924 -4132.4952 329585.6008 -4131.0924 -4132.4952 LINE MINIMIZER BRACKET: DX 4.07708e-05 4.53009e-06 DU -0.0174527 0.00117289 DUDX -159.87 0.218759 18.0067 LINE MINIMIZER REDUCING GRADIENT FROM 4694.3 TO 4.6943 PRESSURE: 3327 -4289.72 -72.2233 -50.3971 -72.2233 -4316.32 21.57 -50.3971 21.57 -3798.76 GPRESSURE: 3327 -4291.76 -70.915 -51.0434 -74.8966 -4315.58 16.9482 -51.5368 20.8429 -3795.88 ENERGY: 3327 2604.7050 3612.5052 5546.1834 9.4407 -91199.5021 2490.4820 0.0000 0.0000 0.0000 -76936.1858 0.0000 -76936.1858 -76936.1858 0.0000 -4134.9322 -4134.4060 329585.6008 -4134.9322 -4134.4060 PRESSURE: 3328 -4296.61 -74.6326 -48.8614 -74.6326 -4320.41 22.3436 -48.8614 22.3436 -3801 GPRESSURE: 3328 -4296.19 -73.7475 -50.9572 -78.105 -4316.57 17.4514 -50.9506 20.7684 -3796.56 ENERGY: 3328 2606.1899 3613.4071 5546.1060 9.3614 -91202.9973 2491.2033 0.0000 0.0000 0.0000 -76936.7296 0.0000 -76936.7296 -76936.7296 0.0000 -4139.3413 -4136.4397 329585.6008 -4139.3413 -4136.4397 PRESSURE: 3329 -4312.22 -79.5316 -45.8706 -79.5316 -4330.14 23.9516 -45.8706 23.9516 -3806.85 GPRESSURE: 3329 -4305.52 -79.4919 -50.8133 -84.6093 -4318.78 18.522 -49.808 20.6795 -3797.93 ENERGY: 3329 2612.6111 3616.0434 5545.9925 9.2591 -91209.9650 2492.8613 0.0000 0.0000 0.0000 -76933.1976 0.0000 -76933.1976 -76933.1976 0.0000 -4149.7364 -4140.7456 329585.6008 -4149.7364 -4140.7456 LINE MINIMIZER BRACKET: DX 0.000600845 0.00120169 DU -0.543822 3.53205 DUDX -2147.09 399.004 5489.64 PRESSURE: 3330 -4295.51 -74.2443 -49.1016 -74.2443 -4319.74 22.2061 -49.1016 22.2061 -3800.64 GPRESSURE: 3330 -4295.5 -73.2942 -50.975 -77.5942 -4316.41 17.3539 -51.0474 20.76 -3796.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2605.8881 3613.2512 5546.1169 9.3723 -91202.4618 2491.0883 0.0000 0.0000 0.0000 -76936.7449 0.0000 -76936.7449 -76936.7449 0.0000 -4138.6312 -4136.1220 329585.6008 -4138.6312 -4136.1220 LINE MINIMIZER BRACKET: DX 0.000508927 9.19177e-05 DU -0.559117 0.015295 DUDX -2147.09 9.61222 399.004 PRESSURE: 3331 -4294.94 -74.0367 -49.2204 -74.0367 -4319.36 22.1385 -49.2204 22.1385 -3800.44 GPRESSURE: 3331 -4295.14 -73.0505 -50.9717 -77.3195 -4316.3 17.3089 -51.0861 20.7647 -3796.41 ENERGY: 3331 2605.7327 3613.1677 5546.1231 9.3785 -91202.1680 2491.0253 0.0000 0.0000 0.0000 -76936.7407 0.0000 -76936.7407 -76936.7407 0.0000 -4138.2467 -4135.9499 329585.6008 -4138.2467 -4135.9499 LINE MINIMIZER BRACKET: DX 5.08927e-05 9.19177e-05 DU -0.00420834 0.015295 DUDX -206.016 9.61222 399.004 PRESSURE: 3332 -4295.46 -74.2234 -49.1146 -74.2234 -4319.7 22.198 -49.1146 22.198 -3800.63 GPRESSURE: 3332 -4295.47 -73.2696 -50.9758 -77.5665 -4316.39 17.3482 -51.0524 20.7589 -3796.47 ENERGY: 3332 2605.8722 3613.2428 5546.1175 9.3729 -91202.4370 2491.0820 0.0000 0.0000 0.0000 -76936.7497 0.0000 -76936.7497 -76936.7497 0.0000 -4138.5980 -4136.1103 329585.6008 -4138.5980 -4136.1103 LINE MINIMIZER BRACKET: DX 4.58034e-05 5.08927e-06 DU -0.00892282 0.00471448 DUDX -206.016 -11.9572 9.61222 PRESSURE: 3333 -4295.47 -74.2256 -49.1127 -74.2256 -4319.7 22.1975 -49.1127 22.1975 -3800.63 GPRESSURE: 3333 -4295.47 -73.2721 -50.975 -77.5695 -4316.4 17.3474 -51.0511 20.7577 -3796.47 ENERGY: 3333 2605.8738 3613.2436 5546.1175 9.3729 -91202.4387 2491.0826 0.0000 0.0000 0.0000 -76936.7484 0.0000 -76936.7484 -76936.7484 0.0000 -4138.6005 -4136.1104 329585.6008 -4138.6005 -4136.1104 LINE MINIMIZER BRACKET: DX 4.58034e-05 5.08927e-07 DU -0.00892282 0.00125478 DUDX -206.016 -11.9572 -9.80036 PRESSURE: 3334 -4295.46 -74.2234 -49.1146 -74.2234 -4319.7 22.198 -49.1146 22.198 -3800.63 GPRESSURE: 3334 -4295.47 -73.2696 -50.9758 -77.5665 -4316.39 17.3482 -51.0524 20.7589 -3796.47 ENERGY: 3334 2605.8722 3613.2428 5546.1175 9.3729 -91202.4370 2491.0820 0.0000 0.0000 0.0000 -76936.7497 0.0000 -76936.7497 -76936.7497 0.0000 -4138.5980 -4136.1103 329585.6008 -4138.5980 -4136.1103 LINE MINIMIZER REDUCING GRADIENT FROM 4522.85 TO 4.52285 PRESSURE: 3335 -4291.6 -72.1247 -49.9452 -72.1247 -4315.47 22.668 -49.9452 22.668 -3799.24 GPRESSURE: 3335 -4292.66 -70.8106 -52.5116 -74.5765 -4315.3 19.3955 -52.4997 22.6348 -3797.45 ENERGY: 3335 2605.1406 3612.5194 5546.0025 9.3109 -91203.4985 2491.7555 0.0000 0.0000 0.0000 -76938.7697 0.0000 -76938.7697 -76938.7697 0.0000 -4135.4355 -4135.1380 329585.6008 -4135.4355 -4135.1380 PRESSURE: 3336 -4288.24 -70.0092 -50.7307 -70.0092 -4311.72 23.1251 -50.7307 23.1251 -3798.23 GPRESSURE: 3336 -4289.93 -68.337 -53.9932 -71.5784 -4314.28 21.4472 -53.889 24.5062 -3798.41 ENERGY: 3336 2605.3836 3612.0519 5545.9040 9.2688 -91204.5334 2492.4954 0.0000 0.0000 0.0000 -76939.4298 0.0000 -76939.4298 -76939.4298 0.0000 -4132.7294 -4134.2072 329585.6008 -4132.7294 -4134.2072 PRESSURE: 3337 -4282.85 -65.7216 -52.4583 -65.7216 -4305.63 24.13 -52.4583 24.13 -3797.76 GPRESSURE: 3337 -4284.56 -63.3533 -57.0771 -65.5577 -4312.39 25.6787 -56.7913 28.3729 -3800.64 ENERGY: 3337 2608.7988 3611.8834 5545.7559 9.2443 -91206.5759 2494.1742 0.0000 0.0000 0.0000 -76936.7193 0.0000 -76936.7193 -76936.7193 0.0000 -4128.7480 -4132.5281 329585.6008 -4128.7480 -4132.5281 LINE MINIMIZER BRACKET: DX 0.000590617 0.00118123 DU -0.660089 2.71047 DUDX -2268.37 -12.6279 4503.03 PRESSURE: 3338 -4287.63 -69.5737 -50.9052 -69.5737 -4311.03 23.2234 -50.9052 23.2234 -3798.07 GPRESSURE: 3338 -4289.4 -67.8294 -54.3059 -70.9689 -4314.08 21.865 -54.1845 24.8889 -3798.59 ENERGY: 3338 2605.5492 3611.9891 5545.8862 9.2628 -91204.7360 2492.6513 0.0000 0.0000 0.0000 -76939.3973 0.0000 -76939.3973 -76939.3973 0.0000 -4132.2416 -4134.0254 329585.6008 -4132.2416 -4134.0254 LINE MINIMIZER BRACKET: DX 0.000590617 0.000118123 DU -0.660089 0.0324191 DUDX -2268.37 -12.6279 438.704 PRESSURE: 3339 -4288.18 -69.9604 -50.746 -69.9604 -4311.66 23.1392 -50.746 23.1392 -3798.21 GPRESSURE: 3339 -4289.88 -68.281 -54.0213 -71.5118 -4314.27 21.4933 -53.916 24.5487 -3798.43 ENERGY: 3339 2605.3984 3612.0452 5545.9022 9.2682 -91204.5584 2492.5109 0.0000 0.0000 0.0000 -76939.4336 0.0000 -76939.4336 -76939.4336 0.0000 -4132.6853 -4134.1943 329585.6008 -4132.6853 -4134.1943 LINE MINIMIZER BRACKET: DX 1.18123e-05 0.000106311 DU -0.00386704 0.0362861 DUDX -12.6279 32.5103 438.704 PRESSURE: 3340 -4288.19 -69.9679 -50.7446 -69.9679 -4311.67 23.1396 -50.7446 23.1396 -3798.22 GPRESSURE: 3340 -4289.89 -68.2891 -54.0186 -71.5212 -4314.27 21.4906 -53.9134 24.5463 -3798.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2605.3969 3612.0459 5545.9024 9.2682 -91204.5591 2492.5093 0.0000 0.0000 0.0000 -76939.4365 0.0000 -76939.4365 -76939.4365 0.0000 -4132.6935 -4134.1994 329585.6008 -4132.6935 -4134.1994 LINE MINIMIZER BRACKET: DX 1.06311e-05 1.18123e-06 DU -0.00672406 0.00285701 DUDX -12.6279 27.987 32.5103 PRESSURE: 3341 -4288.2 -69.9723 -50.7433 -69.9723 -4311.68 23.1387 -50.7433 23.1387 -3798.22 GPRESSURE: 3341 -4289.9 -68.2942 -54.0161 -71.5272 -4314.27 21.4868 -53.911 24.5428 -3798.43 ENERGY: 3341 2605.3955 3612.0465 5545.9025 9.2683 -91204.5565 2492.5079 0.0000 0.0000 0.0000 -76939.4357 0.0000 -76939.4357 -76939.4357 0.0000 -4132.6970 -4134.2000 329585.6008 -4132.6970 -4134.2000 LINE MINIMIZER BRACKET: DX 1.06311e-06 1.18123e-06 DU -0.000738745 0.00285701 DUDX 23.9259 27.987 32.5103 PRESSURE: 3342 -4288.19 -69.9679 -50.7446 -69.9679 -4311.67 23.1396 -50.7446 23.1396 -3798.22 GPRESSURE: 3342 -4289.89 -68.2891 -54.0186 -71.5212 -4314.27 21.4906 -53.9134 24.5463 -3798.43 ENERGY: 3342 2605.3969 3612.0459 5545.9024 9.2682 -91204.5591 2492.5093 0.0000 0.0000 0.0000 -76939.4365 0.0000 -76939.4365 -76939.4365 0.0000 -4132.6935 -4134.1994 329585.6008 -4132.6935 -4134.1994 LINE MINIMIZER REDUCING GRADIENT FROM 4120.39 TO 4.12039 PRESSURE: 3343 -4289.93 -71.5373 -51.367 -71.5373 -4308.96 23.4443 -51.367 23.4443 -3795.08 GPRESSURE: 3343 -4293.75 -70.6439 -53.9786 -73.1937 -4314.77 20.5 -53.6901 23.9261 -3795.66 ENERGY: 3343 2604.3712 3611.5463 5545.8406 9.3231 -91205.1821 2492.9104 0.0000 0.0000 0.0000 -76941.1906 0.0000 -76941.1906 -76941.1906 0.0000 -4131.3229 -4134.7245 329585.6008 -4131.3229 -4134.7245 PRESSURE: 3344 -4292.19 -73.1544 -52.0014 -73.1544 -4306.79 23.7431 -52.0014 23.7431 -3792.43 GPRESSURE: 3344 -4297.74 -73.0524 -53.9379 -74.9221 -4315.46 19.511 -53.4652 23.2991 -3793.02 ENERGY: 3344 2604.2866 3611.2770 5545.7880 9.3859 -91205.8779 2493.3677 0.0000 0.0000 0.0000 -76941.7728 0.0000 -76941.7728 -76941.7728 0.0000 -4130.4685 -4135.4082 329585.6008 -4130.4685 -4135.4082 PRESSURE: 3345 -4297.9 -76.4903 -53.2359 -76.4903 -4303.68 24.4198 -53.2359 24.4198 -3788.12 GPRESSURE: 3345 -4305.86 -77.9904 -53.7816 -78.4964 -4317.01 17.6332 -52.9456 22.1355 -3787.66 ENERGY: 3345 2606.9423 3611.4294 5545.7104 9.5355 -91207.1385 2494.4513 0.0000 0.0000 0.0000 -76939.0697 0.0000 -76939.0697 -76939.0697 0.0000 -4129.8990 -4136.8439 329585.6008 -4129.8990 -4136.8439 LINE MINIMIZER BRACKET: DX 0.000588491 0.00117698 DU -0.582146 2.70306 DUDX -2004.94 111.228 4347.01 PRESSURE: 3346 -4291.95 -73.0026 -51.9348 -73.0026 -4306.98 23.7044 -51.9348 23.7044 -3792.67 GPRESSURE: 3346 -4297.36 -72.8206 -53.9388 -74.7586 -4315.38 19.6015 -53.4849 23.3533 -3793.27 ENERGY: 3346 2604.2527 3611.2936 5545.7928 9.3793 -91205.8091 2493.3194 0.0000 0.0000 0.0000 -76941.7713 0.0000 -76941.7713 -76941.7713 0.0000 -4130.5355 -4135.3377 329585.6008 -4130.5355 -4135.3377 LINE MINIMIZER BRACKET: DX 5.88491e-05 0.00117698 DU -0.00143094 2.70306 DUDX -100.478 111.228 4347.01 PRESSURE: 3347 -4292.1 -73.0942 -51.9725 -73.0942 -4306.87 23.7187 -51.9725 23.7187 -3792.53 GPRESSURE: 3347 -4297.59 -72.9601 -53.9366 -74.8565 -4315.43 19.5393 -53.4717 23.3123 -3793.13 ENERGY: 3347 2604.2715 3611.2836 5545.7900 9.3832 -91205.8539 2493.3478 0.0000 0.0000 0.0000 -76941.7779 0.0000 -76941.7779 -76941.7779 0.0000 -4130.5004 -4135.3836 329585.6008 -4130.5004 -4135.3836 LINE MINIMIZER BRACKET: DX 3.47031e-05 2.4146e-05 DU -0.00655516 0.00512422 DUDX -100.478 24.336 111.228 PRESSURE: 3348 -4292.08 -73.0831 -51.9672 -73.0831 -4306.88 23.7178 -51.9672 23.7178 -3792.55 GPRESSURE: 3348 -4297.57 -72.944 -53.9356 -74.8449 -4315.43 19.5461 -53.4717 23.3171 -3793.14 ENERGY: 3348 2604.2695 3611.2845 5545.7903 9.3828 -91205.8499 2493.3449 0.0000 0.0000 0.0000 -76941.7779 0.0000 -76941.7779 -76941.7779 0.0000 -4130.5044 -4135.3794 329585.6008 -4130.5044 -4135.3794 LINE MINIMIZER BRACKET: DX 3.47031e-06 2.4146e-05 DU -6.57688e-06 0.00512422 DUDX 11.8562 24.336 111.228 PRESSURE: 3349 -4292.1 -73.0942 -51.9725 -73.0942 -4306.87 23.7187 -51.9725 23.7187 -3792.53 GPRESSURE: 3349 -4297.59 -72.9601 -53.9366 -74.8565 -4315.43 19.5393 -53.4717 23.3123 -3793.13 ENERGY: 3349 2604.2715 3611.2836 5545.7900 9.3832 -91205.8539 2493.3478 0.0000 0.0000 0.0000 -76941.7779 0.0000 -76941.7779 -76941.7779 0.0000 -4130.5004 -4135.3836 329585.6008 -4130.5004 -4135.3836 LINE MINIMIZER REDUCING GRADIENT FROM 4458.73 TO 4.45873 PRESSURE: 3350 -4290.7 -70.7659 -53.7096 -70.7659 -4308.3 25.459 -53.7096 25.459 -3794.94 GPRESSURE: 3350 -4294.87 -71.9926 -54.7565 -73.0037 -4314.67 20.1787 -54.0878 23.9066 -3795.38 TIMING: 3350 CPU: 1298.29, 0.381689/step Wall: 1298.29, 0.381689/step, 0.0689161 hours remaining, 2553.117188 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 2604.5321 3610.5397 5545.7224 9.4522 -91207.3764 2493.6239 0.0000 0.0000 0.0000 -76943.5062 0.0000 -76943.5062 -76943.5062 0.0000 -4131.3144 -4134.9773 329585.6008 -4131.3144 -4134.9773 PRESSURE: 3351 -4289.82 -68.5495 -55.4827 -68.5495 -4310.15 27.1889 -55.4827 27.1889 -3797.76 GPRESSURE: 3351 -4292.32 -71.1314 -55.6009 -71.2656 -4313.98 20.8165 -54.7263 24.4928 -3797.7 ENERGY: 3351 2605.7959 3610.0168 5545.6648 9.5325 -91208.9057 2493.9560 0.0000 0.0000 0.0000 -76943.9397 0.0000 -76943.9397 -76943.9397 0.0000 -4132.5788 -4134.6680 329585.6008 -4132.5788 -4134.6680 PRESSURE: 3352 -4289.74 -64.2744 -59.0174 -64.2744 -4315.07 30.7482 -59.0174 30.7482 -3804.7 GPRESSURE: 3352 -4287.78 -69.5703 -57.2443 -67.9511 -4312.78 22.2184 -55.9544 25.7899 -3802.58 ENERGY: 3352 2611.3337 3609.6321 5545.5796 9.7272 -91212.0191 2494.7881 0.0000 0.0000 0.0000 -76940.9584 0.0000 -76940.9584 -76940.9584 0.0000 -4136.5007 -4134.3802 329585.6008 -4136.5007 -4134.3802 LINE MINIMIZER BRACKET: DX 0.000542291 0.00108458 DU -0.433577 2.9813 DUDX -2052.25 353.407 5163.63 PRESSURE: 3353 -4289.92 -68.8618 -55.2136 -68.8618 -4309.83 26.9078 -55.2136 26.9078 -3797.28 GPRESSURE: 3353 -4292.7 -71.2355 -55.4756 -71.5052 -4314.07 20.7033 -54.6329 24.3857 -3797.32 ENERGY: 3353 2605.5371 3610.0826 5545.6730 9.5195 -91208.6591 2493.9015 0.0000 0.0000 0.0000 -76943.9454 0.0000 -76943.9454 -76943.9454 0.0000 -4132.3419 -4134.6954 329585.6008 -4132.3419 -4134.6954 LINE MINIMIZER BRACKET: DX 0.000459178 8.31138e-05 DU -0.439289 0.00571166 DUDX -2052.25 -15.34 353.407 PRESSURE: 3354 -4289.9 -68.8281 -55.2397 -68.8281 -4309.85 26.93 -55.2397 26.93 -3797.32 GPRESSURE: 3354 -4292.65 -71.2229 -55.487 -71.4786 -4314.06 20.7086 -54.6411 24.3903 -3797.35 ENERGY: 3354 2605.5619 3610.0758 5545.6722 9.5208 -91208.6780 2493.9069 0.0000 0.0000 0.0000 -76943.9405 0.0000 -76943.9405 -76943.9405 0.0000 -4132.3583 -4134.6858 329585.6008 -4132.3583 -4134.6858 LINE MINIMIZER BRACKET: DX 0.000459178 8.31138e-06 DU -0.439289 0.00495616 DUDX -2052.25 -15.34 21.5508 PRESSURE: 3355 -4289.92 -68.8584 -55.2163 -68.8584 -4309.83 26.9105 -55.2163 26.9105 -3797.28 GPRESSURE: 3355 -4292.69 -71.2342 -55.4768 -71.5026 -4314.07 20.7043 -54.6338 24.3867 -3797.32 ENERGY: 3355 2605.5396 3610.0819 5545.6729 9.5196 -91208.6613 2493.9020 0.0000 0.0000 0.0000 -76943.9453 0.0000 -76943.9453 -76943.9453 0.0000 -4132.3440 -4134.6949 329585.6008 -4132.3440 -4134.6949 LINE MINIMIZER BRACKET: DX 0.000459178 8.31138e-07 DU -0.439289 0.00013279 DUDX -2052.25 -15.34 -11.6535 PRESSURE: 3356 -4289.92 -68.8618 -55.2136 -68.8618 -4309.83 26.9078 -55.2136 26.9078 -3797.28 GPRESSURE: 3356 -4292.7 -71.2355 -55.4756 -71.5052 -4314.07 20.7033 -54.6329 24.3857 -3797.32 ENERGY: 3356 2605.5371 3610.0826 5545.6730 9.5195 -91208.6591 2493.9015 0.0000 0.0000 0.0000 -76943.9454 0.0000 -76943.9454 -76943.9454 0.0000 -4132.3419 -4134.6954 329585.6008 -4132.3419 -4134.6954 LINE MINIMIZER REDUCING GRADIENT FROM 4170.89 TO 4.17089 PRESSURE: 3357 -4295.67 -68.88 -55.7499 -68.88 -4316.66 25.9036 -55.7499 25.9036 -3798.21 GPRESSURE: 3357 -4294.65 -71.6459 -56.1516 -71.2867 -4316.03 21.2926 -55.1406 24.6996 -3797.86 ENERGY: 3357 2606.1323 3609.6368 5545.5927 9.5341 -91211.1260 2494.4964 0.0000 0.0000 0.0000 -76945.7337 0.0000 -76945.7337 -76945.7337 0.0000 -4136.8485 -4136.1801 329585.6008 -4136.8485 -4136.1801 PRESSURE: 3358 -4301.81 -68.8907 -56.3356 -68.8907 -4323.88 24.8593 -56.3356 24.8593 -3799.48 GPRESSURE: 3358 -4296.67 -72.0504 -56.8602 -71.0659 -4318.07 21.855 -55.6829 24.9848 -3798.42 ENERGY: 3358 2607.4433 3609.3925 5545.5223 9.5614 -91213.5897 2495.1364 0.0000 0.0000 0.0000 -76946.5337 0.0000 -76946.5337 -76946.5337 0.0000 -4141.7273 -4137.7171 329585.6008 -4141.7273 -4137.7171 PRESSURE: 3359 -4315.14 -69.0065 -57.5578 -69.0065 -4339.43 22.7975 -57.5578 22.7975 -3803.02 GPRESSURE: 3359 -4300.77 -72.9609 -58.2887 -70.7265 -4322.33 23.0564 -56.7728 25.6265 -3799.55 ENERGY: 3359 2612.2126 3609.5089 5545.4112 9.6542 -91218.4489 2496.5523 0.0000 0.0000 0.0000 -76945.1097 0.0000 -76945.1097 -76945.1097 0.0000 -4152.5320 -4140.8858 329585.6008 -4152.5320 -4140.8858 LINE MINIMIZER BRACKET: DX 0.000545912 0.00109182 DU -0.799991 1.42409 DUDX -2361.12 -550.807 3070.85 PRESSURE: 3360 -4303.68 -68.902 -56.507 -68.902 -4326.07 24.5399 -56.507 24.5399 -3799.93 GPRESSURE: 3360 -4297.25 -72.1797 -57.0655 -71.01 -4318.66 22.015 -55.8378 25.0621 -3798.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2607.9704 3609.3588 5545.5033 9.5719 -91214.3024 2495.3352 0.0000 0.0000 0.0000 -76946.5629 0.0000 -76946.5629 -76946.5629 0.0000 -4143.2263 -4138.1632 329585.6008 -4143.2263 -4138.1632 LINE MINIMIZER BRACKET: DX 0.000162087 0.000929737 DU -0.029148 1.45324 DUDX -550.807 -13.2691 3070.85 PRESSURE: 3361 -4304.79 -68.9034 -56.6135 -68.9034 -4327.41 24.3547 -56.6135 24.3547 -3800.19 GPRESSURE: 3361 -4297.61 -72.2481 -57.1915 -70.9733 -4319.07 22.1062 -55.9352 25.106 -3798.68 ENERGY: 3361 2608.3012 3609.3475 5545.4928 9.5785 -91214.7377 2495.4510 0.0000 0.0000 0.0000 -76946.5668 0.0000 -76946.5668 -76946.5668 0.0000 -4144.1319 -4138.4524 329585.6008 -4144.1319 -4138.4524 LINE MINIMIZER BRACKET: DX 9.29737e-05 0.000836763 DU -0.00388154 1.45712 DUDX -13.2691 295.092 3070.85 PRESSURE: 3362 -4304.3 -68.8934 -56.5628 -68.8934 -4326.82 24.4297 -56.5628 24.4297 -3800.07 GPRESSURE: 3362 -4297.45 -72.2091 -57.1327 -70.9802 -4318.88 22.0603 -55.8889 25.0806 -3798.64 ENERGY: 3362 2608.1537 3609.3517 5545.4974 9.5756 -91214.5459 2495.4001 0.0000 0.0000 0.0000 -76946.5675 0.0000 -76946.5675 -76946.5675 0.0000 -4143.7326 -4138.3240 329585.6008 -4143.7326 -4138.3240 LINE MINIMIZER BRACKET: DX 5.22485e-05 4.07252e-05 DU -0.00458133 0.000699789 DUDX -13.2691 160.053 295.092 PRESSURE: 3363 -4304.11 -68.8982 -56.5406 -68.8982 -4326.58 24.4687 -56.5406 24.4687 -3800.03 GPRESSURE: 3363 -4297.39 -72.2016 -57.1066 -70.9922 -4318.82 22.0492 -55.8684 25.0778 -3798.62 ENERGY: 3363 2608.0938 3609.3538 5545.4993 9.5744 -91214.4718 2495.3791 0.0000 0.0000 0.0000 -76946.5715 0.0000 -76946.5715 -76946.5715 0.0000 -4143.5740 -4138.2774 329585.6008 -4143.5740 -4138.2774 LINE MINIMIZER BRACKET: DX 3.53707e-05 1.68779e-05 DU -0.00865413 0.0040728 DUDX -13.2691 104.061 160.053 PRESSURE: 3364 -4304.04 -68.8935 -56.5404 -68.8935 -4326.51 24.479 -56.5404 24.479 -3800.01 GPRESSURE: 3364 -4297.36 -72.193 -57.1052 -70.9895 -4318.8 22.0438 -55.8686 25.0751 -3798.61 ENERGY: 3364 2608.0752 3609.3545 5545.4999 9.5740 -91214.4431 2495.3725 0.0000 0.0000 0.0000 -76946.5671 0.0000 -76946.5671 -76946.5671 0.0000 -4143.5180 -4138.2564 329585.6008 -4143.5180 -4138.2564 LINE MINIMIZER BRACKET: DX 5.2773e-06 1.68779e-05 DU -0.00446387 0.0040728 DUDX 86.5476 104.061 160.053 PRESSURE: 3365 -4304.11 -68.8982 -56.5406 -68.8982 -4326.58 24.4687 -56.5406 24.4687 -3800.03 GPRESSURE: 3365 -4297.39 -72.2016 -57.1066 -70.9922 -4318.82 22.0492 -55.8684 25.0778 -3798.62 ENERGY: 3365 2608.0938 3609.3538 5545.4993 9.5744 -91214.4718 2495.3791 0.0000 0.0000 0.0000 -76946.5715 0.0000 -76946.5715 -76946.5715 0.0000 -4143.5740 -4138.2774 329585.6008 -4143.5740 -4138.2774 LINE MINIMIZER REDUCING GRADIENT FROM 4350.61 TO 4.35061 PRESSURE: 3366 -4304.1 -68.6241 -58.7468 -68.6241 -4325.24 22.091 -58.7468 22.091 -3802.76 GPRESSURE: 3366 -4295.88 -70.9536 -57.9485 -69.6273 -4316.96 20.4931 -56.8013 22.9685 -3799.77 ENERGY: 3366 2607.2911 3609.2916 5545.4351 9.5572 -91215.4530 2495.6202 0.0000 0.0000 0.0000 -76948.2578 0.0000 -76948.2578 -76948.2578 0.0000 -4144.0359 -4137.5343 329585.6008 -4144.0359 -4137.5343 PRESSURE: 3367 -4304.62 -68.4162 -60.9735 -68.4162 -4324.35 19.6894 -60.9735 19.6894 -3805.87 GPRESSURE: 3367 -4294.56 -69.7696 -58.7899 -68.3249 -4315.24 18.9276 -57.7361 20.8354 -3800.98 ENERGY: 3367 2607.2320 3609.4022 5545.3786 9.5453 -91216.4945 2495.9037 0.0000 0.0000 0.0000 -76949.0327 0.0000 -76949.0327 -76949.0327 0.0000 -4144.9451 -4136.9281 329585.6008 -4144.9451 -4136.9281 PRESSURE: 3368 -4306.6 -67.9929 -65.3458 -67.9929 -4323.52 14.9804 -65.3458 14.9804 -3813.12 GPRESSURE: 3368 -4291.93 -67.3881 -60.3415 -65.7148 -4311.82 15.9075 -59.4623 16.6758 -3803.53 ENERGY: 3368 2609.3467 3610.1415 5545.2890 9.5376 -91218.4513 2496.5981 0.0000 0.0000 0.0000 -76947.5385 0.0000 -76947.5385 -76947.5385 0.0000 -4147.7455 -4135.7595 329585.6008 -4147.7455 -4135.7595 LINE MINIMIZER BRACKET: DX 0.000508629 0.00101726 DU -0.774846 1.49424 DUDX -2433.77 -515.909 3323.42 PRESSURE: 3369 -4304.79 -68.3529 -61.518 -68.3529 -4324.19 19.0672 -61.518 19.0672 -3806.74 GPRESSURE: 3369 -4294.2 -69.4509 -58.9722 -67.9796 -4314.82 18.5207 -57.9403 20.2833 -3801.32 ENERGY: 3369 2607.3384 3609.4592 5545.3652 9.5431 -91216.7624 2495.9843 0.0000 0.0000 0.0000 -76949.0721 0.0000 -76949.0721 -76949.0721 0.0000 -4145.2398 -4136.7772 329585.6008 -4145.2398 -4136.7772 LINE MINIMIZER BRACKET: DX 0.000132208 0.00088505 DU -0.0393931 1.53363 DUDX -515.909 -17.2553 3323.42 PRESSURE: 3370 -4304.94 -68.3038 -61.9112 -68.3038 -4324.03 18.6502 -61.9112 18.6502 -3807.32 GPRESSURE: 3370 -4293.98 -69.2315 -59.1215 -67.7402 -4314.47 18.2495 -58.1058 19.9128 -3801.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2607.4378 3609.5039 5545.3565 9.5419 -91216.9239 2496.0399 0.0000 0.0000 0.0000 -76949.0439 0.0000 -76949.0439 -76949.0439 0.0000 -4145.4304 -4136.6580 329585.6008 -4145.4304 -4136.6580 LINE MINIMIZER BRACKET: DX 0.000132208 8.8505e-05 DU -0.0393931 0.0281388 DUDX -515.909 -17.2553 316.573 PRESSURE: 3371 -4304.8 -68.345 -61.5566 -68.345 -4324.17 19.0251 -61.5566 19.0251 -3806.8 GPRESSURE: 3371 -4294.17 -69.4261 -58.9863 -67.9528 -4314.78 18.4928 -57.9564 20.2456 -3801.33 ENERGY: 3371 2607.3473 3609.4635 5545.3643 9.5430 -91216.7759 2495.9898 0.0000 0.0000 0.0000 -76949.0679 0.0000 -76949.0679 -76949.0679 0.0000 -4145.2552 -4136.7619 329585.6008 -4145.2552 -4136.7619 LINE MINIMIZER BRACKET: DX 0.000132208 8.8505e-06 DU -0.0393931 0.00414995 DUDX -515.909 -17.2553 16.1092 PRESSURE: 3372 -4304.79 -68.3499 -61.5228 -68.3499 -4324.19 19.0634 -61.5228 19.0634 -3806.75 GPRESSURE: 3372 -4294.2 -69.4462 -58.9747 -67.9747 -4314.81 18.518 -57.9429 20.2798 -3801.32 ENERGY: 3372 2607.3393 3609.4596 5545.3651 9.5431 -91216.7642 2495.9849 0.0000 0.0000 0.0000 -76949.0722 0.0000 -76949.0722 -76949.0722 0.0000 -4145.2419 -4136.7761 329585.6008 -4145.2419 -4136.7761 LINE MINIMIZER BRACKET: DX 8.8505e-07 7.96545e-06 DU -8.60008e-05 0.00423596 DUDX -17.2553 -13.9229 16.1092 PRESSURE: 3373 -4304.79 -68.3496 -61.5262 -68.3496 -4324.19 19.0595 -61.5262 19.0595 -3806.76 GPRESSURE: 3373 -4294.19 -69.4444 -58.976 -67.9726 -4314.81 18.5154 -57.9442 20.2764 -3801.32 ENERGY: 3373 2607.3401 3609.4600 5545.3650 9.5431 -91216.7656 2495.9854 0.0000 0.0000 0.0000 -76949.0719 0.0000 -76949.0719 -76949.0719 0.0000 -4145.2435 -4136.7749 329585.6008 -4145.2435 -4136.7749 LINE MINIMIZER BRACKET: DX 8.8505e-07 7.96545e-07 DU -8.60008e-05 0.000233967 DUDX -17.2553 -13.9229 -10.9181 PRESSURE: 3374 -4304.79 -68.3499 -61.5228 -68.3499 -4324.19 19.0634 -61.5228 19.0634 -3806.75 GPRESSURE: 3374 -4294.2 -69.4462 -58.9747 -67.9747 -4314.81 18.518 -57.9429 20.2798 -3801.32 ENERGY: 3374 2607.3393 3609.4596 5545.3651 9.5431 -91216.7642 2495.9849 0.0000 0.0000 0.0000 -76949.0722 0.0000 -76949.0722 -76949.0722 0.0000 -4145.2419 -4136.7761 329585.6008 -4145.2419 -4136.7761 LINE MINIMIZER REDUCING GRADIENT FROM 4737.03 TO 4.73703 PRESSURE: 3375 -4300.93 -70.2345 -62.3216 -70.2345 -4321.33 21.2678 -62.3216 21.2678 -3801.88 GPRESSURE: 3375 -4292.27 -71.1667 -59.4383 -69.515 -4315.4 20.1052 -57.8249 20.9484 -3798.09 ENERGY: 3375 2606.0310 3609.2812 5545.3009 9.5046 -91217.1617 2496.2467 0.0000 0.0000 0.0000 -76950.7973 0.0000 -76950.7973 -76950.7973 0.0000 -4141.3785 -4135.2534 329585.6008 -4141.3785 -4135.2534 PRESSURE: 3376 -4297.49 -72.096 -63.0687 -72.096 -4318.94 23.4774 -63.0687 23.4774 -3797.46 GPRESSURE: 3376 -4290.43 -72.8616 -59.832 -71.0337 -4316.15 21.7154 -57.638 21.6383 -3795.01 ENERGY: 3376 2605.5111 3609.2760 5545.2448 9.4742 -91217.6072 2496.5498 0.0000 0.0000 0.0000 -76951.5511 0.0000 -76951.5511 -76951.5511 0.0000 -4137.9647 -4133.8652 329585.6008 -4137.9647 -4133.8652 PRESSURE: 3377 -4291.69 -76.109 -64.6925 -76.109 -4315.41 27.8189 -64.6925 27.8189 -3789.65 GPRESSURE: 3377 -4286.88 -76.5427 -60.6853 -74.3595 -4317.91 24.9037 -57.354 22.9738 -3788.95 ENERGY: 3377 2606.8369 3609.7862 5545.1570 9.4377 -91218.4443 2497.2812 0.0000 0.0000 0.0000 -76949.9453 0.0000 -76949.9453 -76949.9453 0.0000 -4132.2528 -4131.2460 329585.6008 -4132.2528 -4131.2460 LINE MINIMIZER BRACKET: DX 0.000482555 0.000965109 DU -0.753861 1.60586 DUDX -2619.36 -500.661 3739.91 PRESSURE: 3378 -4296.73 -72.5638 -63.2521 -72.5638 -4318.45 23.9806 -63.2521 23.9806 -3796.53 GPRESSURE: 3378 -4290 -73.2897 -59.9317 -71.4212 -4316.34 22.0812 -57.6054 21.7909 -3794.34 ENERGY: 3378 2605.5031 3609.2995 5545.2330 9.4683 -91217.7152 2496.6259 0.0000 0.0000 0.0000 -76951.5853 0.0000 -76951.5853 -76951.5853 0.0000 -4137.2370 -4133.5604 329585.6008 -4137.2370 -4133.5604 LINE MINIMIZER BRACKET: DX 0.000111613 0.000853496 DU -0.0341854 1.64005 DUDX -500.661 -10.4566 3739.91 PRESSURE: 3379 -4296.17 -72.9155 -63.3828 -72.9155 -4318.1 24.3571 -63.3828 24.3571 -3795.77 GPRESSURE: 3379 -4289.67 -73.6134 -59.997 -71.7108 -4316.5 22.3529 -57.5689 21.8994 -3793.78 ENERGY: 3379 2605.5255 3609.3237 5545.2243 9.4641 -91217.7874 2496.6855 0.0000 0.0000 0.0000 -76951.5642 0.0000 -76951.5642 -76951.5642 0.0000 -4136.6823 -4133.3171 329585.6008 -4136.6823 -4133.3171 LINE MINIMIZER BRACKET: DX 0.000111613 8.53496e-05 DU -0.0341854 0.0211041 DUDX -500.661 -10.4566 364.405 PRESSURE: 3380 -4296.68 -72.6043 -63.2585 -72.6043 -4318.42 24.0165 -63.2585 24.0165 -3796.45 GPRESSURE: 3380 -4289.97 -73.3278 -59.9316 -71.4553 -4316.36 22.1068 -57.5948 21.8003 -3794.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2605.5042 3609.3017 5545.2322 9.4679 -91217.7243 2496.6318 0.0000 0.0000 0.0000 -76951.5865 0.0000 -76951.5865 -76951.5865 0.0000 -4137.1831 -4133.5383 329585.6008 -4137.1831 -4133.5383 LINE MINIMIZER BRACKET: DX 8.53496e-06 7.68146e-05 DU -0.00116479 0.0222689 DUDX -10.4566 27.0403 364.405 PRESSURE: 3381 -4296.69 -72.6005 -63.2574 -72.6005 -4318.42 24.0137 -63.2574 24.0137 -3796.46 GPRESSURE: 3381 -4289.97 -73.3242 -59.9311 -71.4523 -4316.36 22.105 -57.5952 21.8001 -3794.29 ENERGY: 3381 2605.5041 3609.3015 5545.2322 9.4680 -91217.7242 2496.6312 0.0000 0.0000 0.0000 -76951.5872 0.0000 -76951.5872 -76951.5872 0.0000 -4137.1894 -4133.5415 329585.6008 -4137.1894 -4133.5415 LINE MINIMIZER BRACKET: DX 7.68146e-06 8.53496e-07 DU -0.00190146 0.000736666 DUDX -10.4566 23.2946 27.0403 PRESSURE: 3382 -4296.69 -72.5952 -63.2577 -72.5952 -4318.43 24.0102 -63.2577 24.0102 -3796.47 GPRESSURE: 3382 -4289.97 -73.3189 -59.9317 -71.4474 -4316.35 22.1024 -57.5972 21.7991 -3794.3 ENERGY: 3382 2605.5040 3609.3013 5545.2323 9.4680 -91217.7230 2496.6307 0.0000 0.0000 0.0000 -76951.5867 0.0000 -76951.5867 -76951.5867 0.0000 -4137.1938 -4133.5430 329585.6008 -4137.1938 -4133.5430 LINE MINIMIZER BRACKET: DX 7.68146e-07 8.53496e-07 DU -0.000506003 0.000736666 DUDX 19.9254 23.2946 27.0403 PRESSURE: 3383 -4296.69 -72.6005 -63.2574 -72.6005 -4318.42 24.0137 -63.2574 24.0137 -3796.46 GPRESSURE: 3383 -4289.97 -73.3242 -59.9311 -71.4523 -4316.36 22.105 -57.5952 21.8001 -3794.29 ENERGY: 3383 2605.5041 3609.3015 5545.2322 9.4680 -91217.7242 2496.6312 0.0000 0.0000 0.0000 -76951.5872 0.0000 -76951.5872 -76951.5872 0.0000 -4137.1894 -4133.5415 329585.6008 -4137.1894 -4133.5415 LINE MINIMIZER REDUCING GRADIENT FROM 4779.71 TO 4.77971 PRESSURE: 3384 -4297.89 -70.1412 -62.0581 -70.1412 -4315.94 23.0035 -62.0581 23.0035 -3797.87 GPRESSURE: 3384 -4294 -71.6918 -60.298 -69.4644 -4315.1 21.072 -57.2516 20.3485 -3797.13 ENERGY: 3384 2605.2947 3609.5567 5545.1412 9.4314 -91219.8110 2496.9957 0.0000 0.0000 0.0000 -76953.3913 0.0000 -76953.3913 -76953.3913 0.0000 -4137.2342 -4135.4105 329585.6008 -4137.2342 -4135.4105 PRESSURE: 3385 -4299.38 -67.7119 -60.8181 -67.7119 -4313.75 21.9931 -60.8181 21.9931 -3799.61 GPRESSURE: 3385 -4298.02 -70.0912 -60.6049 -67.5054 -4313.81 20.0486 -56.8489 18.9027 -3799.98 ENERGY: 3385 2605.7520 3609.9806 5545.0586 9.4066 -91221.8319 2497.3991 0.0000 0.0000 0.0000 -76954.2349 0.0000 -76954.2349 -76954.2349 0.0000 -4137.5813 -4137.2667 329585.6008 -4137.5813 -4137.2667 PRESSURE: 3386 -4303.7 -62.852 -58.3331 -62.852 -4310.68 20.0744 -58.3331 20.0744 -3804.15 GPRESSURE: 3386 -4306.4 -66.887 -61.1601 -63.5877 -4311.56 18.1392 -55.9665 16.1329 -3805.8 ENERGY: 3386 2608.6668 3611.3338 5544.9190 9.3920 -91225.9531 2498.3233 0.0000 0.0000 0.0000 -76953.3182 0.0000 -76953.3182 -76953.3182 0.0000 -4139.5074 -4141.2557 329585.6008 -4139.5074 -4141.2557 LINE MINIMIZER BRACKET: DX 0.00046748 0.000934959 DU -0.843657 0.91673 DUDX -2861.62 -943.463 2894.42 PRESSURE: 3387 -4300.27 -66.4881 -60.2329 -66.4881 -4312.81 21.4987 -60.2329 21.4987 -3800.58 GPRESSURE: 3387 -4300.02 -69.274 -60.7724 -66.5149 -4313.19 19.5531 -56.6685 18.1979 -3801.37 ENERGY: 3387 2606.2199 3610.2501 5545.0213 9.3986 -91222.8197 2497.6112 0.0000 0.0000 0.0000 -76954.3187 0.0000 -76954.3187 -76954.3187 0.0000 -4137.8867 -4138.1933 329585.6008 -4137.8867 -4138.1933 LINE MINIMIZER BRACKET: DX 0.00022924 0.000705719 DU -0.0837453 1.00048 DUDX -943.463 -2.73978 2894.42 LINE MINIMIZER REDUCING GRADIENT FROM 4416.78 TO 4.41678 PRESSURE: 3388 -4295.52 -68.4042 -58.6142 -68.4042 -4313.31 22.9843 -58.6142 22.9843 -3802.51 GPRESSURE: 3388 -4296.54 -71.0433 -59.8176 -68.3353 -4312.45 21.6815 -55.9477 20.4913 -3800.67 ENERGY: 3388 2606.3234 3610.7289 5544.9446 9.3859 -91225.1174 2497.7755 0.0000 0.0000 0.0000 -76955.9591 0.0000 -76955.9591 -76955.9591 0.0000 -4137.1139 -4136.5518 329585.6008 -4137.1139 -4136.5518 PRESSURE: 3389 -4291.24 -70.3478 -57.0677 -70.3478 -4314.15 24.5047 -57.0677 24.5047 -3804.8 GPRESSURE: 3389 -4293.23 -72.8368 -58.9203 -70.1766 -4311.74 23.8482 -55.2869 22.827 -3800.05 ENERGY: 3389 2607.1181 3611.3750 5544.8770 9.3818 -91227.4380 2497.9711 0.0000 0.0000 0.0000 -76956.7152 0.0000 -76956.7152 -76956.7152 0.0000 -4136.7291 -4135.0049 329585.6008 -4136.7291 -4135.0049 PRESSURE: 3390 -4283.63 -74.196 -53.9122 -74.196 -4316.98 27.4362 -53.9122 27.4362 -3810.39 GPRESSURE: 3390 -4286.72 -76.3794 -57.0022 -73.7995 -4310.59 28.1034 -53.8466 27.4016 -3798.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2610.7812 3613.1695 5544.7684 9.3998 -91232.0472 2498.4570 0.0000 0.0000 0.0000 -76955.4712 0.0000 -76955.4712 -76955.4712 0.0000 -4137.0038 -4132.0788 329585.6008 -4137.0038 -4132.0788 LINE MINIMIZER BRACKET: DX 0.000474774 0.000949549 DU -0.756024 1.24395 DUDX -2502.32 -587.493 3244.97 PRESSURE: 3391 -4289.96 -70.9466 -56.5604 -70.9466 -4314.43 24.9297 -56.5604 24.9297 -3805.59 GPRESSURE: 3391 -4292.2 -73.3877 -58.6101 -70.741 -4311.49 24.4756 -55.0494 23.5051 -3799.87 ENERGY: 3391 2607.5042 3611.6090 5544.8578 9.3823 -91228.1384 2498.0380 0.0000 0.0000 0.0000 -76956.7471 0.0000 -76956.7471 -76956.7471 0.0000 -4136.6619 -4134.5200 329585.6008 -4136.6619 -4134.5200 LINE MINIMIZER BRACKET: DX 0.000146994 0.000802554 DU -0.0318845 1.27583 DUDX -587.493 5.59771 3244.97 PRESSURE: 3392 -4290.09 -70.8838 -56.6119 -70.8838 -4314.4 24.8948 -56.6119 24.8948 -3805.52 GPRESSURE: 3392 -4292.3 -73.3296 -58.6419 -70.6818 -4311.51 24.4199 -55.0734 23.4448 -3799.9 ENERGY: 3392 2607.4626 3611.5848 5544.8597 9.3822 -91228.0704 2498.0311 0.0000 0.0000 0.0000 -76956.7499 0.0000 -76956.7499 -76956.7499 0.0000 -4136.6695 -4134.5706 329585.6008 -4136.6695 -4134.5706 LINE MINIMIZER BRACKET: DX 0.000132295 1.46994e-05 DU -0.0346987 0.00281426 DUDX -587.493 -53.7031 5.59771 PRESSURE: 3393 -4290.07 -70.8914 -56.605 -70.8914 -4314.41 24.9002 -56.605 24.9002 -3805.53 GPRESSURE: 3393 -4292.29 -73.3367 -58.6372 -70.6892 -4311.51 24.4273 -55.0694 23.4527 -3799.89 ENERGY: 3393 2607.4672 3611.5875 5544.8595 9.3822 -91228.0781 2498.0319 0.0000 0.0000 0.0000 -76956.7499 0.0000 -76956.7499 -76956.7499 0.0000 -4136.6690 -4134.5653 329585.6008 -4136.6690 -4134.5653 LINE MINIMIZER BRACKET: DX 1.61e-06 1.30894e-05 DU -2.4708e-05 0.00283897 DUDX -53.7031 -47.205 5.59771 PRESSURE: 3394 -4290.06 -70.8976 -56.601 -70.8976 -4314.41 24.9046 -56.601 24.9046 -3805.53 GPRESSURE: 3394 -4292.28 -73.3426 -58.6349 -70.6951 -4311.5 24.4337 -55.0678 23.4594 -3799.89 ENERGY: 3394 2607.4709 3611.5896 5544.8593 9.3822 -91228.0839 2498.0325 0.0000 0.0000 0.0000 -76956.7494 0.0000 -76956.7494 -76956.7494 0.0000 -4136.6679 -4134.5604 329585.6008 -4136.6679 -4134.5604 LINE MINIMIZER BRACKET: DX 1.61e-06 1.30894e-06 DU -2.4708e-05 0.000520371 DUDX -53.7031 -47.205 -41.9248 PRESSURE: 3395 -4290.07 -70.8914 -56.605 -70.8914 -4314.41 24.9002 -56.605 24.9002 -3805.53 GPRESSURE: 3395 -4292.29 -73.3367 -58.6372 -70.6892 -4311.51 24.4273 -55.0694 23.4527 -3799.89 ENERGY: 3395 2607.4672 3611.5875 5544.8595 9.3822 -91228.0781 2498.0319 0.0000 0.0000 0.0000 -76956.7499 0.0000 -76956.7499 -76956.7499 0.0000 -4136.6690 -4134.5653 329585.6008 -4136.6690 -4134.5653 LINE MINIMIZER REDUCING GRADIENT FROM 4025.4 TO 4.0254 PRESSURE: 3396 -4291.55 -71.1348 -58.4671 -71.1348 -4312.54 24.4533 -58.4671 24.4533 -3804.26 GPRESSURE: 3396 -4294.9 -73.374 -60.4421 -70.3118 -4310.91 23.7599 -57.3777 22.9651 -3799.02 ENERGY: 3396 2606.8179 3611.9906 5544.7636 9.4125 -91229.4250 2498.1492 0.0000 0.0000 0.0000 -76958.2913 0.0000 -76958.2913 -76958.2913 0.0000 -4136.1158 -4134.9439 329585.6008 -4136.1158 -4134.9439 PRESSURE: 3397 -4293.38 -71.4281 -60.3153 -71.4281 -4310.94 24.0427 -60.3153 24.0427 -3803.31 GPRESSURE: 3397 -4297.62 -73.4652 -62.2126 -69.9915 -4310.31 23.1354 -59.6523 22.5187 -3798.2 ENERGY: 3397 2606.8092 3612.5415 5544.6746 9.4503 -91230.7622 2498.2937 0.0000 0.0000 0.0000 -76958.9929 0.0000 -76958.9929 -76958.9929 0.0000 -4135.8769 -4135.3789 329585.6008 -4135.8769 -4135.3789 PRESSURE: 3398 -4297.99 -72.0542 -64.0357 -72.0542 -4308.73 23.1667 -64.0357 23.1667 -3802.38 GPRESSURE: 3398 -4303.23 -73.6795 -65.7302 -69.3951 -4309.3 21.8769 -64.1758 21.6061 -3796.77 ENERGY: 3398 2608.7157 3614.0865 5544.5169 9.5486 -91233.4254 2498.6652 0.0000 0.0000 0.0000 -76957.8926 0.0000 -76957.8926 -76957.8926 0.0000 -4136.3631 -4136.4341 329585.6008 -4136.3631 -4136.4341 LINE MINIMIZER BRACKET: DX 0.000483332 0.000966665 DU -0.701663 1.10032 DUDX -2306.77 -586.83 2857.45 PRESSURE: 3399 -4294.06 -71.514 -60.9416 -71.514 -4310.48 23.884 -60.9416 23.884 -3803.08 GPRESSURE: 3399 -4298.55 -73.481 -62.8089 -69.8696 -4310.13 22.9067 -60.4184 22.3506 -3797.96 ENERGY: 3399 2606.9524 3612.7626 5544.6458 9.4649 -91231.2200 2498.3491 0.0000 0.0000 0.0000 -76959.0452 0.0000 -76959.0452 -76959.0452 0.0000 -4135.8733 -4135.5459 329585.6008 -4135.8733 -4135.5459 LINE MINIMIZER BRACKET: DX 0.000164416 0.000802248 DU -0.0522545 1.15258 DUDX -586.83 -1.43519 2857.45 LINE MINIMIZER REDUCING GRADIENT FROM 4378.33 TO 4.37833 PRESSURE: 3400 -4289.32 -70.9272 -58.838 -70.9272 -4308.86 26.6107 -58.838 26.6107 -3802.33 GPRESSURE: 3400 -4295.15 -73.6774 -60.9337 -69.2774 -4311.79 24.8789 -59.2605 23.9575 -3800.98 TIMING: 3400 CPU: 1317.39, 0.381973/step Wall: 1317.39, 0.381973/step, 0.0636622 hours remaining, 2553.117188 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 2605.8754 3612.1865 5544.5524 9.5108 -91231.3570 2498.6251 0.0000 0.0000 0.0000 -76960.6068 0.0000 -76960.6068 -76960.6068 0.0000 -4133.5030 -4135.9763 329585.6008 -4133.5030 -4135.9763 PRESSURE: 3401 -4284.88 -70.2703 -56.7004 -70.2703 -4307.64 29.3465 -56.7004 29.3465 -3801.89 GPRESSURE: 3401 -4291.78 -73.7993 -59.0055 -68.6094 -4313.56 26.8727 -58.0546 25.5781 -3804.05 ENERGY: 3401 2605.3767 3611.7517 5544.4674 9.5687 -91231.4899 2498.9279 0.0000 0.0000 0.0000 -76961.3974 0.0000 -76961.3974 -76961.3974 0.0000 -4131.4684 -4136.4648 329585.6008 -4131.4684 -4136.4648 PRESSURE: 3402 -4276.88 -69.2231 -52.453 -69.2231 -4306.32 34.8194 -52.453 34.8194 -3801.98 GPRESSURE: 3402 -4285.1 -74.3157 -55.1355 -67.54 -4317.4 30.8916 -55.6217 28.8549 -3810.33 ENERGY: 3402 2606.1161 3611.3059 5544.3226 9.7206 -91231.7311 2499.6149 0.0000 0.0000 0.0000 -76960.6509 0.0000 -76960.6509 -76960.6509 0.0000 -4128.3927 -4137.6086 329585.6008 -4128.3927 -4137.6086 LINE MINIMIZER BRACKET: DX 0.000447464 0.000894929 DU -0.790541 0.746497 DUDX -2662.06 -944.232 2497.52 PRESSURE: 3403 -4282.73 -69.9693 -55.5902 -69.9693 -4307.23 30.7994 -55.5902 30.7994 -3801.87 GPRESSURE: 3403 -4290.09 -73.9116 -58.0022 -68.3044 -4314.62 27.9336 -57.4325 26.4442 -3805.78 ENERGY: 3403 2605.3472 3611.5783 5544.4257 9.6043 -91231.6304 2499.0996 0.0000 0.0000 0.0000 -76961.5753 0.0000 -76961.5753 -76961.5753 0.0000 -4130.6087 -4136.8309 329585.6008 -4130.6087 -4136.8309 LINE MINIMIZER BRACKET: DX 0.000237582 0.000657346 DU -0.177917 0.924413 DUDX -944.232 -31.3772 2497.52 PRESSURE: 3404 -4282.07 -69.9054 -55.2786 -69.9054 -4307.11 31.1853 -55.2786 31.1853 -3801.84 GPRESSURE: 3404 -4289.54 -73.9621 -57.7192 -68.2393 -4314.91 28.2121 -57.2538 26.6696 -3806.23 ENERGY: 3404 2605.3678 3611.5373 5544.4146 9.6148 -91231.6313 2499.1485 0.0000 0.0000 0.0000 -76961.5482 0.0000 -76961.5482 -76961.5482 0.0000 -4130.3433 -4136.8920 329585.6008 -4130.3433 -4136.8920 LINE MINIMIZER BRACKET: DX 0.000237582 6.57346e-05 DU -0.177917 0.0270536 DUDX -944.232 -31.3772 221.302 PRESSURE: 3405 -4282.66 -69.9603 -55.551 -69.9603 -4307.21 30.8337 -55.551 30.8337 -3801.86 GPRESSURE: 3405 -4290.03 -73.914 -57.9659 -68.2947 -4314.64 27.9567 -57.4061 26.4625 -3805.82 ENERGY: 3405 2605.3487 3611.5740 5544.4246 9.6054 -91231.6242 2499.1045 0.0000 0.0000 0.0000 -76961.5670 0.0000 -76961.5670 -76961.5670 0.0000 -4130.5744 -4136.8297 329585.6008 -4130.5744 -4136.8297 LINE MINIMIZER BRACKET: DX 0.000237582 6.57346e-06 DU -0.177917 0.00829477 DUDX -944.232 -31.3772 -6.09298 PRESSURE: 3406 -4282.73 -69.9693 -55.5902 -69.9693 -4307.23 30.7994 -55.5902 30.7994 -3801.87 GPRESSURE: 3406 -4290.09 -73.9116 -58.0022 -68.3044 -4314.62 27.9336 -57.4325 26.4442 -3805.78 ENERGY: 3406 2605.3472 3611.5783 5544.4257 9.6043 -91231.6304 2499.0996 0.0000 0.0000 0.0000 -76961.5753 0.0000 -76961.5753 -76961.5753 0.0000 -4130.6087 -4136.8309 329585.6008 -4130.6087 -4136.8309 LINE MINIMIZER REDUCING GRADIENT FROM 4535 TO 4.535 PRESSURE: 3407 -4288.84 -70.2831 -56.4261 -70.2831 -4308.47 28.083 -56.4261 28.083 -3801.38 GPRESSURE: 3407 -4295.15 -74.5487 -59.1938 -68.7161 -4315.11 25.9828 -59.2102 24.5636 -3805.33 ENERGY: 3407 2605.2736 3611.3604 5544.3584 9.5890 -91232.8841 2499.2016 0.0000 0.0000 0.0000 -76963.1012 0.0000 -76963.1012 -76963.1012 0.0000 -4132.8975 -4138.5279 329585.6008 -4132.8975 -4138.5279 PRESSURE: 3408 -4295.31 -70.55 -57.2704 -70.55 -4310.13 25.4605 -57.2704 25.4605 -3801.2 GPRESSURE: 3408 -4300.29 -75.1442 -60.3815 -69.0829 -4315.72 24.1347 -60.9885 22.7785 -3804.87 ENERGY: 3408 2605.7634 3611.2804 5544.2965 9.5781 -91234.1479 2499.3267 0.0000 0.0000 0.0000 -76963.9027 0.0000 -76963.9027 -76963.9027 0.0000 -4135.5449 -4140.2942 329585.6008 -4135.5449 -4140.2942 PRESSURE: 3409 -4309.52 -71.156 -58.9934 -71.156 -4314.49 20.1245 -58.9934 20.1245 -3802.2 GPRESSURE: 3409 -4310.99 -76.4193 -62.755 -69.8912 -4317.11 20.3823 -64.5357 19.1486 -3804.44 ENERGY: 3409 2608.4335 3611.5339 5544.1891 9.5694 -91236.8393 2499.6478 0.0000 0.0000 0.0000 -76963.4655 0.0000 -76963.4655 -76963.4655 0.0000 -4142.0712 -4144.1812 329585.6008 -4142.0712 -4144.1812 LINE MINIMIZER BRACKET: DX 0.000433086 0.000866171 DU -0.801584 0.437214 DUDX -2837.14 -1138.41 2262.05 PRESSURE: 3410 -4300.11 -70.7613 -57.8568 -70.7613 -4311.52 23.6152 -57.8568 23.6152 -3801.42 GPRESSURE: 3410 -4304 -75.5834 -61.1978 -69.3625 -4316.22 22.8326 -62.2135 21.5196 -3804.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2606.4332 3611.3058 5544.2568 9.5731 -91235.1098 2499.4272 0.0000 0.0000 0.0000 -76964.1136 0.0000 -76964.1136 -76964.1136 0.0000 -4137.6834 -4141.6494 329585.6008 -4137.6834 -4141.6494 LINE MINIMIZER BRACKET: DX 0.000300046 0.000566125 DU -0.210907 0.648121 DUDX -1138.41 39.0128 2262.05 PRESSURE: 3411 -4299.65 -70.7415 -57.7989 -70.7415 -4311.4 23.7997 -57.7989 23.7997 -3801.39 GPRESSURE: 3411 -4303.65 -75.5412 -61.1177 -69.337 -4316.19 22.9617 -62.0919 21.6446 -3804.74 ENERGY: 3411 2606.3540 3611.3003 5544.2607 9.5735 -91235.0261 2499.4166 0.0000 0.0000 0.0000 -76964.1210 0.0000 -76964.1210 -76964.1210 0.0000 -4137.4768 -4141.5274 329585.6008 -4137.4768 -4141.5274 LINE MINIMIZER BRACKET: DX 0.000270042 3.00046e-05 DU -0.218263 0.0073566 DUDX -1138.41 -78.8703 39.0128 PRESSURE: 3412 -4299.7 -70.7432 -57.8058 -70.7432 -4311.42 23.7794 -57.8058 23.7794 -3801.39 GPRESSURE: 3412 -4303.69 -75.5457 -61.1272 -69.3393 -4316.2 22.9481 -62.1064 21.6316 -3804.74 ENERGY: 3412 2606.3635 3611.3009 5544.2602 9.5734 -91235.0375 2499.4179 0.0000 0.0000 0.0000 -76964.1215 0.0000 -76964.1215 -76964.1215 0.0000 -4137.5033 -4141.5435 329585.6008 -4137.5033 -4141.5435 LINE MINIMIZER BRACKET: DX 3.65137e-06 2.63532e-05 DU -0.000449179 0.00780578 DUDX -78.8703 -64.5488 39.0128 PRESSURE: 3413 -4299.75 -70.7461 -57.81 -70.7461 -4311.43 23.7645 -57.81 23.7645 -3801.4 GPRESSURE: 3413 -4303.73 -75.5505 -61.1332 -69.3425 -4316.2 22.9381 -62.1165 21.6219 -3804.74 ENERGY: 3413 2606.3704 3611.3014 5544.2599 9.5734 -91235.0469 2499.4188 0.0000 0.0000 0.0000 -76964.1230 0.0000 -76964.1230 -76964.1230 0.0000 -4137.5238 -4141.5567 329585.6008 -4137.5238 -4141.5567 LINE MINIMIZER BRACKET: DX 2.63532e-06 2.37179e-05 DU -0.00155457 0.00936036 DUDX -64.5488 -54.206 39.0128 PRESSURE: 3414 -4299.78 -70.75 -57.8146 -70.75 -4311.44 23.7486 -57.8146 23.7486 -3801.4 GPRESSURE: 3414 -4303.76 -75.5562 -61.1395 -69.3471 -4316.2 22.9264 -62.1261 21.6108 -3804.74 ENERGY: 3414 2606.3766 3611.3018 5544.2596 9.5734 -91235.0537 2499.4197 0.0000 0.0000 0.0000 -76964.1227 0.0000 -76964.1227 -76964.1227 0.0000 -4137.5404 -4141.5666 329585.6008 -4137.5404 -4141.5666 LINE MINIMIZER BRACKET: DX 2.63532e-06 2.37179e-06 DU -0.00155457 0.000333674 DUDX -64.5488 -54.206 -44.8919 PRESSURE: 3415 -4299.75 -70.7461 -57.81 -70.7461 -4311.43 23.7645 -57.81 23.7645 -3801.4 GPRESSURE: 3415 -4303.73 -75.5505 -61.1332 -69.3425 -4316.2 22.9381 -62.1165 21.6219 -3804.74 ENERGY: 3415 2606.3704 3611.3014 5544.2599 9.5734 -91235.0469 2499.4188 0.0000 0.0000 0.0000 -76964.1230 0.0000 -76964.1230 -76964.1230 0.0000 -4137.5238 -4141.5567 329585.6008 -4137.5238 -4141.5567 LINE MINIMIZER REDUCING GRADIENT FROM 4434.78 TO 4.43478 PRESSURE: 3416 -4299.29 -71.6566 -56.1793 -71.6566 -4313.86 24.7059 -56.1793 24.7059 -3804.6 GPRESSURE: 3416 -4301.22 -75.9962 -58.8815 -70.1579 -4314.38 25.0412 -59.5517 23.7718 -3803.62 ENERGY: 3416 2606.5459 3611.3048 5544.2118 9.4870 -91236.3885 2499.2296 0.0000 0.0000 0.0000 -76965.6094 0.0000 -76965.6094 -76965.6094 0.0000 -4139.2491 -4139.7376 329585.6008 -4139.2491 -4139.7376 PRESSURE: 3417 -4299.37 -72.5545 -54.6266 -72.5545 -4316.81 25.6636 -54.6266 25.6636 -3808.26 GPRESSURE: 3417 -4298.96 -76.4216 -56.6915 -70.9594 -4312.8 27.1695 -57.0439 25.9481 -3802.68 ENERGY: 3417 2607.2827 3611.4510 5544.1715 9.4079 -91237.8707 2499.0629 0.0000 0.0000 0.0000 -76966.4946 0.0000 -76966.4946 -76966.4946 0.0000 -4141.4807 -4138.1474 329585.6008 -4141.4807 -4138.1474 PRESSURE: 3418 -4300.36 -74.4131 -51.4469 -74.4131 -4323.66 27.4886 -51.4469 27.4886 -3816.41 GPRESSURE: 3418 -4294.45 -77.3214 -52.1883 -72.6104 -4309.73 31.3663 -51.9096 30.2246 -3800.81 ENERGY: 3418 2610.4417 3612.1717 5544.1141 9.2718 -91240.6988 2498.7989 0.0000 0.0000 0.0000 -76965.9008 0.0000 -76965.9008 -76965.9008 0.0000 -4146.8078 -4134.9961 329585.6008 -4146.8078 -4134.9961 LINE MINIMIZER BRACKET: DX 0.000429569 0.000859138 DU -0.88517 0.593817 DUDX -2704.24 -972.358 2496.28 PRESSURE: 3419 -4299.57 -73.0827 -53.7002 -73.0827 -4318.66 26.2112 -53.7002 26.2112 -3810.49 GPRESSURE: 3419 -4297.67 -76.6704 -55.3841 -71.428 -4311.87 28.4059 -55.553 27.2085 -3802.1 ENERGY: 3419 2607.9735 3611.6026 5544.1515 9.3651 -91238.7073 2498.9761 0.0000 0.0000 0.0000 -76966.6384 0.0000 -76966.6384 -76966.6384 0.0000 -4142.9083 -4137.2129 329585.6008 -4142.9083 -4137.2129 LINE MINIMIZER BRACKET: DX 0.000251089 0.000608049 DU -0.143857 0.737674 DUDX -972.358 40.5369 2496.28 PRESSURE: 3420 -4299.55 -73.0351 -53.7858 -73.0351 -4318.49 26.1532 -53.7858 26.1532 -3810.26 GPRESSURE: 3420 -4297.8 -76.6509 -55.5078 -71.3866 -4311.98 28.2794 -55.6952 27.0784 -3802.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2607.8958 3611.5853 5544.1534 9.3693 -91238.6309 2498.9844 0.0000 0.0000 0.0000 -76966.6427 0.0000 -76966.6427 -76966.6427 0.0000 -4142.7689 -4137.3139 329585.6008 -4142.7689 -4137.3139 LINE MINIMIZER BRACKET: DX 0.00022598 2.51089e-05 DU -0.148172 0.00431526 DUDX -972.358 -60.7 40.5369 PRESSURE: 3421 -4299.56 -73.0401 -53.7719 -73.0401 -4318.52 26.1614 -53.7719 26.1614 -3810.29 GPRESSURE: 3421 -4297.79 -76.652 -55.4889 -71.3911 -4311.97 28.2965 -55.6739 27.0961 -3802.15 ENERGY: 3421 2607.9058 3611.5875 5544.1531 9.3687 -91238.6427 2498.9833 0.0000 0.0000 0.0000 -76966.6442 0.0000 -76966.6442 -76966.6442 0.0000 -4142.7892 -4137.3029 329585.6008 -4142.7892 -4137.3029 LINE MINIMIZER BRACKET: DX 3.27677e-06 2.18321e-05 DU -0.00146713 0.00578239 DUDX -60.7 -47.4968 40.5369 PRESSURE: 3422 -4299.55 -73.0495 -53.768 -73.0495 -4318.53 26.1628 -53.768 26.1628 -3810.31 GPRESSURE: 3422 -4297.77 -76.6592 -55.4815 -71.4006 -4311.96 28.3036 -55.665 27.1037 -3802.14 ENERGY: 3422 2607.9125 3611.5890 5544.1530 9.3684 -91238.6457 2498.9826 0.0000 0.0000 0.0000 -76966.6402 0.0000 -76966.6402 -76966.6402 0.0000 -4142.7970 -4137.2898 329585.6008 -4142.7970 -4137.2898 LINE MINIMIZER BRACKET: DX 3.27677e-06 2.18321e-06 DU -0.00146713 0.00396458 DUDX -60.7 -47.4968 -38.7124 PRESSURE: 3423 -4299.56 -73.0401 -53.7719 -73.0401 -4318.52 26.1614 -53.7719 26.1614 -3810.29 GPRESSURE: 3423 -4297.79 -76.652 -55.4889 -71.3911 -4311.97 28.2965 -55.6739 27.0961 -3802.15 ENERGY: 3423 2607.9058 3611.5875 5544.1531 9.3687 -91238.6427 2498.9833 0.0000 0.0000 0.0000 -76966.6442 0.0000 -76966.6442 -76966.6442 0.0000 -4142.7892 -4137.3029 329585.6008 -4142.7892 -4137.3029 LINE MINIMIZER REDUCING GRADIENT FROM 3950.54 TO 3.95054 PRESSURE: 3424 -4302.98 -72.7374 -57.1553 -72.7374 -4321.51 25.9446 -57.1553 25.9446 -3810.29 GPRESSURE: 3424 -4300.32 -75.8408 -58.1349 -71.0963 -4314.77 27.5514 -57.7739 26.4534 -3803.87 ENERGY: 3424 2607.5763 3611.2439 5544.1058 9.3242 -91239.4120 2499.0814 0.0000 0.0000 0.0000 -76968.0804 0.0000 -76968.0804 -76968.0804 0.0000 -4144.9276 -4139.6539 329585.6008 -4144.9276 -4139.6539 PRESSURE: 3425 -4306.61 -72.5035 -60.6483 -72.5035 -4324.83 25.7421 -60.6483 25.7421 -3810.52 GPRESSURE: 3425 -4302.82 -75.1013 -60.8768 -70.8731 -4317.66 26.827 -59.968 25.8342 -3805.57 ENERGY: 3425 2607.7763 3611.0277 5544.0638 9.2864 -91240.1390 2499.1987 0.0000 0.0000 0.0000 -76968.7862 0.0000 -76968.7862 -76968.7862 0.0000 -4147.3198 -4142.0185 329585.6008 -4147.3198 -4142.0185 PRESSURE: 3426 -4314.81 -72.0278 -67.5837 -72.0278 -4332.31 25.317 -67.5837 25.317 -3811.77 GPRESSURE: 3426 -4308.04 -73.6257 -66.2762 -70.4175 -4323.51 25.3979 -64.2721 24.598 -3809.06 ENERGY: 3426 2609.7662 3610.9775 5543.9954 9.2306 -91241.5488 2499.4925 0.0000 0.0000 0.0000 -76968.0865 0.0000 -76968.0865 -76968.0865 0.0000 -4152.9613 -4146.8709 329585.6008 -4152.9613 -4146.8709 LINE MINIMIZER BRACKET: DX 0.00044334 0.00088668 DU -0.705731 0.699616 DUDX -2395.69 -839.633 2277.51 PRESSURE: 3427 -4308.61 -72.3885 -62.4433 -72.3885 -4326.66 25.6244 -62.4433 25.6244 -3810.72 GPRESSURE: 3427 -4304.16 -74.7263 -62.2805 -70.7616 -4319.16 26.4453 -61.0894 25.5057 -3806.44 ENERGY: 3427 2608.0864 3610.9661 5544.0442 9.2695 -91240.5066 2499.2668 0.0000 0.0000 0.0000 -76968.8737 0.0000 -76968.8737 -76968.8737 0.0000 -4148.6630 -4143.2523 329585.6008 -4148.6630 -4143.2523 LINE MINIMIZER BRACKET: DX 0.000228558 0.000658123 DU -0.0875446 0.78716 DUDX -839.633 -36.5747 2277.51 PRESSURE: 3428 -4309.22 -72.3381 -62.9633 -72.3381 -4327.22 25.6072 -62.9633 25.6072 -3810.82 GPRESSURE: 3428 -4304.56 -74.6014 -62.6876 -70.713 -4319.61 26.353 -61.4156 25.4283 -3806.72 ENERGY: 3428 2608.2018 3610.9546 5544.0388 9.2649 -91240.6329 2499.2874 0.0000 0.0000 0.0000 -76968.8854 0.0000 -76968.8854 -76968.8854 0.0000 -4149.0887 -4143.6333 329585.6008 -4149.0887 -4143.6333 LINE MINIMIZER BRACKET: DX 6.58123e-05 0.00059231 DU -0.0117205 0.798881 DUDX -36.5747 194.728 2277.51 PRESSURE: 3429 -4309.06 -72.3435 -62.8232 -72.3435 -4327.08 25.6173 -62.8232 25.6173 -3810.8 GPRESSURE: 3429 -4304.45 -74.627 -62.577 -70.718 -4319.51 26.3831 -61.3258 25.4538 -3806.66 ENERGY: 3429 2608.1706 3610.9573 5544.0402 9.2661 -91240.6042 2499.2819 0.0000 0.0000 0.0000 -76968.8882 0.0000 -76968.8882 -76968.8882 0.0000 -4148.9819 -4143.5388 329585.6008 -4148.9819 -4143.5388 LINE MINIMIZER BRACKET: DX 4.86249e-05 1.71873e-05 DU -0.0144526 0.00273212 DUDX -36.5747 134.332 194.728 PRESSURE: 3430 -4309 -72.3474 -62.7641 -72.3474 -4327.02 25.6242 -62.7641 25.6242 -3810.8 GPRESSURE: 3430 -4304.41 -74.6393 -62.5312 -70.7215 -4319.46 26.3985 -61.2894 25.4679 -3806.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2608.1570 3610.9586 5544.0408 9.2666 -91240.5948 2499.2796 0.0000 0.0000 0.0000 -76968.8923 0.0000 -76968.8923 -76968.8923 0.0000 -4148.9389 -4143.5011 329585.6008 -4148.9389 -4143.5011 LINE MINIMIZER BRACKET: DX 4.10572e-05 7.56778e-06 DU -0.0185741 0.00412147 DUDX -36.5747 107.743 134.332 PRESSURE: 3431 -4308.96 -72.3498 -62.7324 -72.3498 -4326.98 25.6242 -62.7324 25.6242 -3810.79 GPRESSURE: 3431 -4304.39 -74.646 -62.5066 -70.7238 -4319.42 26.4032 -61.2695 25.4718 -3806.61 ENERGY: 3431 2608.1498 3610.9593 5544.0411 9.2669 -91240.5847 2499.2783 0.0000 0.0000 0.0000 -76968.8894 0.0000 -76968.8894 -76968.8894 0.0000 -4148.9097 -4143.4748 329585.6008 -4148.9097 -4143.4748 LINE MINIMIZER BRACKET: DX 4.10572e-06 7.56778e-06 DU -0.00287011 0.00412147 DUDX 93.3267 107.743 134.332 PRESSURE: 3432 -4309 -72.3474 -62.7641 -72.3474 -4327.02 25.6242 -62.7641 25.6242 -3810.8 GPRESSURE: 3432 -4304.41 -74.6393 -62.5312 -70.7215 -4319.46 26.3985 -61.2894 25.4679 -3806.63 ENERGY: 3432 2608.1570 3610.9586 5544.0408 9.2666 -91240.5948 2499.2796 0.0000 0.0000 0.0000 -76968.8923 0.0000 -76968.8923 -76968.8923 0.0000 -4148.9389 -4143.5011 329585.6008 -4148.9389 -4143.5011 LINE MINIMIZER REDUCING GRADIENT FROM 4207.68 TO 4.20768 PRESSURE: 3433 -4306.77 -72.7362 -61.6129 -72.7362 -4323.56 26.9385 -61.6129 26.9385 -3807.7 GPRESSURE: 3433 -4303.33 -74.6045 -60.9304 -71.2909 -4318.19 26.8997 -59.9537 26.4172 -3806.43 ENERGY: 3433 2607.3266 3610.4164 5543.9754 9.2789 -91240.3606 2499.1259 0.0000 0.0000 0.0000 -76970.2374 0.0000 -76970.2374 -76970.2374 0.0000 -4146.0098 -4142.6505 329585.6008 -4146.0098 -4142.6505 PRESSURE: 3434 -4305.01 -73.0993 -60.4768 -73.0993 -4320.61 28.2788 -60.4768 28.2788 -3804.89 GPRESSURE: 3434 -4302.47 -74.5482 -59.3284 -71.8292 -4317.17 27.4352 -58.6094 27.4114 -3806.26 ENERGY: 3434 2607.0040 3609.9921 5543.9151 9.2956 -91240.2175 2498.9908 0.0000 0.0000 0.0000 -76971.0197 0.0000 -76971.0197 -76971.0197 0.0000 -4143.5039 -4141.9654 329585.6008 -4143.5039 -4141.9654 PRESSURE: 3435 -4302.36 -73.7651 -58.3044 -73.7651 -4315.63 31.0509 -58.3044 31.0509 -3800.15 GPRESSURE: 3435 -4300.83 -74.3566 -56.1637 -72.848 -4315.24 28.632 -55.9756 29.5192 -3806.05 ENERGY: 3435 2607.8836 3609.4969 5543.8101 9.3428 -91239.8760 2498.7779 0.0000 0.0000 0.0000 -76970.5649 0.0000 -76970.5649 -76970.5649 0.0000 -4139.3764 -4140.7072 329585.6008 -4139.3764 -4140.7072 LINE MINIMIZER BRACKET: DX 0.000411188 0.000822376 DU -0.782386 0.45488 DUDX -2613.83 -1018.17 2179.36 PRESSURE: 3436 -4303.99 -73.3292 -59.7519 -73.3292 -4318.86 29.1809 -59.7519 29.1809 -3803.23 GPRESSURE: 3436 -4301.89 -74.5042 -58.2891 -72.1758 -4316.52 27.8225 -57.7452 28.0928 -3806.19 ENERGY: 3436 2607.0663 3609.7801 5543.8788 9.3089 -91240.1075 2498.9133 0.0000 0.0000 0.0000 -76971.1600 0.0000 -76971.1600 -76971.1600 0.0000 -4142.0289 -4141.5334 329585.6008 -4142.0289 -4141.5334 LINE MINIMIZER BRACKET: DX 0.000266441 0.000555935 DU -0.140258 0.595138 DUDX -1018.17 16.7938 2179.36 PRESSURE: 3437 -4304.09 -73.3002 -59.8363 -73.3002 -4319.03 29.0896 -59.8363 29.0896 -3803.38 GPRESSURE: 3437 -4301.95 -74.5021 -58.4045 -72.1357 -4316.59 27.7823 -57.8438 28.0236 -3806.18 ENERGY: 3437 2607.0505 3609.7990 5543.8824 9.3075 -91240.1156 2498.9207 0.0000 0.0000 0.0000 -76971.1555 0.0000 -76971.1555 -76971.1555 0.0000 -4142.1671 -4141.5719 329585.6008 -4142.1671 -4141.5719 LINE MINIMIZER BRACKET: DX 2.66441e-05 0.000555935 DU -0.00447867 0.595138 DUDX -86.7563 16.7938 2179.36 PRESSURE: 3438 -4304.01 -73.3308 -59.7586 -73.3308 -4318.88 29.172 -59.7586 29.172 -3803.25 GPRESSURE: 3438 -4301.9 -74.5086 -58.299 -72.1765 -4316.53 27.8186 -57.7533 28.0861 -3806.19 ENERGY: 3438 2607.0646 3609.7819 5543.8792 9.3088 -91240.1098 2498.9141 0.0000 0.0000 0.0000 -76971.1612 0.0000 -76971.1612 -76971.1612 0.0000 -4142.0444 -4141.5390 329585.6008 -4142.0444 -4141.5390 LINE MINIMIZER BRACKET: DX 2.39797e-05 2.66441e-06 DU -0.00570198 0.00122331 DUDX -86.7563 6.42111 16.7938 PRESSURE: 3439 -4304.01 -73.3328 -59.7678 -73.3328 -4318.89 29.1688 -59.7678 29.1688 -3803.26 GPRESSURE: 3439 -4301.9 -74.513 -58.3109 -72.1773 -4316.53 27.8199 -57.7638 28.0848 -3806.18 ENERGY: 3439 2607.0631 3609.7836 5543.8795 9.3087 -91240.1076 2498.9147 0.0000 0.0000 0.0000 -76971.1580 0.0000 -76971.1580 -76971.1580 0.0000 -4142.0535 -4141.5392 329585.6008 -4142.0535 -4141.5392 LINE MINIMIZER BRACKET: DX 2.39797e-06 2.66441e-06 DU -0.00323535 0.00122331 DUDX -2.90515 6.42111 16.7938 LINE MINIMIZER REDUCING GRADIENT FROM 4061.32 TO 4.06132 PRESSURE: 3440 -4304.67 -73.4256 -60.9226 -73.4256 -4321.28 28.3066 -60.9226 28.3066 -3805.5 GPRESSURE: 3440 -4303.45 -74.2946 -59.527 -72.1375 -4318.39 27.6649 -59.6046 28.301 -3805.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2606.7811 3609.9852 5543.8331 9.3386 -91241.2056 2498.6938 0.0000 0.0000 0.0000 -76972.5738 0.0000 -76972.5738 -76972.5738 0.0000 -4143.8186 -4142.5650 329585.6008 -4143.8186 -4142.5650 PRESSURE: 3441 -4305.62 -73.5569 -62.0936 -73.5569 -4323.87 27.4367 -62.0936 27.4367 -3808.07 GPRESSURE: 3441 -4305.04 -74.1208 -60.7431 -72.1354 -4320.2 27.5076 -61.4485 28.5172 -3805.6 ENERGY: 3441 2606.9611 3610.2931 5543.7918 9.3747 -91242.2801 2498.4912 0.0000 0.0000 0.0000 -76973.3683 0.0000 -76973.3683 -76973.3683 0.0000 -4145.8517 -4143.6150 329585.6008 -4145.8517 -4143.6150 PRESSURE: 3442 -4308.29 -73.7978 -64.3841 -73.7978 -4330.04 25.6586 -64.3841 25.6586 -3813.92 GPRESSURE: 3442 -4308.25 -73.7598 -63.0782 -72.1046 -4324.08 27.2028 -65.0307 28.9334 -3805.09 ENERGY: 3442 2608.7079 3611.2274 5543.7248 9.4653 -91244.3841 2498.1427 0.0000 0.0000 0.0000 -76973.1161 0.0000 -76973.1161 -76973.1161 0.0000 -4150.7509 -4145.8060 329585.6008 -4150.7509 -4145.8060 LINE MINIMIZER BRACKET: DX 0.0004174 0.000834799 DU -0.794499 0.252176 DUDX -2624.29 -1186.14 1695.37 PRESSURE: 3443 -4306.47 -73.6856 -63.009 -73.6856 -4326.17 26.7353 -63.009 26.7353 -3810.23 GPRESSURE: 3443 -4306.23 -74.0089 -61.6831 -72.1555 -4321.71 27.3872 -62.8844 28.6869 -3805.34 ENERGY: 3443 2607.4356 3610.6145 5543.7626 9.4078 -91243.0850 2498.3431 0.0000 0.0000 0.0000 -76973.5214 0.0000 -76973.5214 -76973.5214 0.0000 -4147.6232 -4144.4259 329585.6008 -4147.6232 -4144.4259 LINE MINIMIZER BRACKET: DX 0.000332676 0.000502124 DU -0.153087 0.405263 DUDX -1186.14 -38.6659 1695.37 PRESSURE: 3444 -4306.64 -73.7004 -63.1485 -73.7004 -4326.55 26.6102 -63.1485 26.6102 -3810.58 GPRESSURE: 3444 -4306.43 -73.9882 -61.8252 -72.1545 -4321.96 27.3515 -63.1021 28.693 -3805.32 ENERGY: 3444 2607.5327 3610.6689 5543.7585 9.4132 -91243.2204 2498.3218 0.0000 0.0000 0.0000 -76973.5253 0.0000 -76973.5253 -76973.5253 0.0000 -4147.9232 -4144.5672 329585.6008 -4147.9232 -4144.5672 LINE MINIMIZER BRACKET: DX 5.02124e-05 0.000451911 DU -0.00393852 0.409202 DUDX -38.6659 134.665 1695.37 PRESSURE: 3445 -4306.59 -73.7009 -63.1066 -73.7009 -4326.43 26.6526 -63.1066 26.6526 -3810.48 GPRESSURE: 3445 -4306.37 -74 -61.7829 -72.159 -4321.88 27.3656 -63.0355 28.6938 -3805.33 ENERGY: 3445 2607.5013 3610.6515 5543.7598 9.4115 -91243.1820 2498.3285 0.0000 0.0000 0.0000 -76973.5294 0.0000 -76973.5294 -76973.5294 0.0000 -4147.8332 -4144.5274 329585.6008 -4147.8332 -4144.5274 LINE MINIMIZER BRACKET: DX 3.43471e-05 1.58653e-05 DU -0.00801598 0.00407746 DUDX -38.6659 79.8977 134.665 PRESSURE: 3446 -4306.58 -73.7017 -63.0939 -73.7017 -4326.41 26.6633 -63.0939 26.6633 -3810.45 GPRESSURE: 3446 -4306.36 -74.0038 -61.7699 -72.1613 -4321.87 27.3684 -63.0159 28.6932 -3805.34 ENERGY: 3446 2607.4927 3610.6468 5543.7602 9.4110 -91243.1762 2498.3304 0.0000 0.0000 0.0000 -76973.5351 0.0000 -76973.5351 -76973.5351 0.0000 -4147.8140 -4144.5220 329585.6008 -4147.8140 -4144.5220 LINE MINIMIZER BRACKET: DX 2.99672e-05 4.37989e-06 DU -0.0137602 0.00574425 DUDX -38.6659 64.793 79.8977 PRESSURE: 3447 -4306.58 -73.6996 -63.0861 -73.6996 -4326.39 26.6705 -63.0861 26.6705 -3810.43 GPRESSURE: 3447 -4306.35 -74.0038 -61.7618 -72.16 -4321.85 27.3703 -63.0033 28.6927 -3805.34 ENERGY: 3447 2607.4869 3610.6435 5543.7604 9.4107 -91243.1699 2498.3316 0.0000 0.0000 0.0000 -76973.5367 0.0000 -76973.5367 -76973.5367 0.0000 -4147.7981 -4144.5158 329585.6008 -4147.7981 -4144.5158 LINE MINIMIZER BRACKET: DX 2.69705e-05 2.99672e-06 DU -0.0153548 0.00159453 DUDX -38.6659 54.4533 64.793 PRESSURE: 3448 -4306.57 -73.6983 -63.0782 -73.6983 -4326.36 26.6783 -63.0782 26.6783 -3810.41 GPRESSURE: 3448 -4306.34 -74.0044 -61.7538 -72.1597 -4321.84 27.3735 -62.9914 28.6935 -3805.34 ENERGY: 3448 2607.4817 3610.6406 5543.7606 9.4104 -91243.1618 2498.3328 0.0000 0.0000 0.0000 -76973.5357 0.0000 -76973.5357 -76973.5357 0.0000 -4147.7811 -4144.5072 329585.6008 -4147.7811 -4144.5072 LINE MINIMIZER BRACKET: DX 2.69705e-06 2.99672e-06 DU -0.00103897 0.00159453 DUDX 45.1495 54.4533 64.793 PRESSURE: 3449 -4306.58 -73.6996 -63.0861 -73.6996 -4326.39 26.6705 -63.0861 26.6705 -3810.43 GPRESSURE: 3449 -4306.35 -74.0038 -61.7618 -72.16 -4321.85 27.3703 -63.0033 28.6927 -3805.34 ENERGY: 3449 2607.4869 3610.6435 5543.7604 9.4107 -91243.1699 2498.3316 0.0000 0.0000 0.0000 -76973.5367 0.0000 -76973.5367 -76973.5367 0.0000 -4147.7981 -4144.5158 329585.6008 -4147.7981 -4144.5158 LINE MINIMIZER REDUCING GRADIENT FROM 4061.63 TO 4.06163 PRESSURE: 3450 -4304.63 -72.3676 -62.5233 -72.3676 -4325.99 26.5391 -62.5233 26.5391 -3811.63 GPRESSURE: 3450 -4304.42 -72.9978 -61.5063 -70.9028 -4321.4 27.6795 -62.8466 28.3253 -3805.53 TIMING: 3450 CPU: 1336.5, 0.38222/step Wall: 1336.5, 0.38222/step, 0.0583947 hours remaining, 2553.117188 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 2607.6151 3610.6835 5543.6825 9.4239 -91244.5420 2498.2270 0.0000 0.0000 0.0000 -76974.9099 0.0000 -76974.9099 -76974.9099 0.0000 -4147.4173 -4143.7833 329585.6008 -4147.4173 -4143.7833 PRESSURE: 3451 -4303.01 -71.0893 -61.9621 -71.0893 -4325.86 26.3974 -61.9621 26.3974 -3813.18 GPRESSURE: 3451 -4302.57 -72.0451 -61.2377 -69.6942 -4320.96 27.9911 -62.6781 27.9591 -3805.83 ENERGY: 3451 2608.1416 3610.8257 5543.6094 9.4415 -91245.9360 2498.1408 0.0000 0.0000 0.0000 -76975.7771 0.0000 -76975.7771 -76975.7771 0.0000 -4147.3476 -4143.1189 329585.6008 -4147.3476 -4143.1189 PRESSURE: 3452 -4300.46 -68.5657 -60.8712 -68.5657 -4326.56 26.1418 -60.8712 26.1418 -3816.97 GPRESSURE: 3452 -4298.86 -70.167 -60.6854 -67.3112 -4320.28 28.6699 -62.3337 27.2846 -3806.43 ENERGY: 3452 2610.3901 3611.4167 5543.4771 9.4899 -91248.6713 2498.0257 0.0000 0.0000 0.0000 -76975.8717 0.0000 -76975.8717 -76975.8717 0.0000 -4148.0000 -4141.8539 329585.6008 -4148.0000 -4141.8539 PRESSURE: 3453 -4298.78 -63.5862 -58.9054 -63.5862 -4331.47 25.5699 -58.9054 25.5699 -3827.76 GPRESSURE: 3453 -4291.9 -66.5087 -59.6285 -62.6031 -4319.43 30.1212 -61.6696 26.0163 -3808.01 ENERGY: 3453 2619.6756 3613.8248 5543.2688 9.6390 -91254.1096 2498.0418 0.0000 0.0000 0.0000 -76969.6595 0.0000 -76969.6595 -76969.6595 0.0000 -4152.6708 -4139.7801 329585.6008 -4152.6708 -4139.7801 LINE MINIMIZER BRACKET: DX 0.000810831 0.00162166 DU -0.0946614 6.21217 DUDX -1446.86 1175.25 6447.79 PRESSURE: 3454 -4301.48 -69.7357 -61.3611 -69.7357 -4326.08 26.2655 -61.3611 26.2655 -3815.12 GPRESSURE: 3454 -4300.53 -71.0434 -60.9396 -68.4192 -4320.55 28.3652 -62.4915 27.5937 -3806.14 ENERGY: 3454 2609.1698 3611.0973 5543.5349 9.4657 -91247.4256 2498.0684 0.0000 0.0000 0.0000 -76976.0895 0.0000 -76976.0895 -76976.0895 0.0000 -4147.5603 -4142.4071 329585.6008 -4147.5603 -4142.4071 LINE MINIMIZER BRACKET: DX 0.000442049 0.000368781 DU -0.31248 0.217818 DUDX -1446.86 -18.4824 1175.25 PRESSURE: 3455 -4301.37 -69.6259 -61.3134 -69.6259 -4326.11 26.2487 -61.3134 26.2487 -3815.27 GPRESSURE: 3455 -4300.35 -70.9636 -60.9162 -68.3159 -4320.51 28.39 -62.478 27.5587 -3806.15 ENERGY: 3455 2609.2770 3611.1254 5543.5290 9.4680 -91247.5406 2498.0634 0.0000 0.0000 0.0000 -76976.0779 0.0000 -76976.0779 -76976.0779 0.0000 -4147.5825 -4142.3389 329585.6008 -4147.5825 -4142.3389 LINE MINIMIZER BRACKET: DX 0.000442049 3.68781e-05 DU -0.31248 0.0116489 DUDX -1446.86 -18.4824 100.827 PRESSURE: 3456 -4301.47 -69.7223 -61.3529 -69.7223 -4326.08 26.2603 -61.3529 26.2603 -3815.13 GPRESSURE: 3456 -4300.51 -71.0332 -60.9338 -68.4067 -4320.55 28.3641 -62.4869 27.5867 -3806.15 ENERGY: 3456 2609.1803 3611.1000 5543.5343 9.4660 -91247.4370 2498.0678 0.0000 0.0000 0.0000 -76976.0884 0.0000 -76976.0884 -76976.0884 0.0000 -4147.5623 -4142.4003 329585.6008 -4147.5623 -4142.4003 LINE MINIMIZER BRACKET: DX 0.000442049 3.68781e-06 DU -0.31248 0.00108894 DUDX -1446.86 -18.4824 -6.55796 PRESSURE: 3457 -4301.48 -69.7357 -61.3611 -69.7357 -4326.08 26.2655 -61.3611 26.2655 -3815.12 GPRESSURE: 3457 -4300.53 -71.0434 -60.9396 -68.4192 -4320.55 28.3652 -62.4915 27.5937 -3806.14 ENERGY: 3457 2609.1698 3611.0973 5543.5349 9.4657 -91247.4256 2498.0684 0.0000 0.0000 0.0000 -76976.0895 0.0000 -76976.0895 -76976.0895 0.0000 -4147.5603 -4142.4071 329585.6008 -4147.5603 -4142.4071 LINE MINIMIZER REDUCING GRADIENT FROM 4111.36 TO 4.11136 PRESSURE: 3458 -4306.85 -68.9332 -63.4866 -68.9332 -4328.06 25.9604 -63.4866 25.9604 -3816.27 GPRESSURE: 3458 -4307.98 -71.3485 -63.024 -68.1772 -4326.89 26.2825 -63.9962 24.5486 -3813.1 ENERGY: 3458 2608.4537 3611.4400 5543.3525 9.4911 -91248.6777 2497.9172 0.0000 0.0000 0.0000 -76978.0230 0.0000 -76978.0230 -76978.0230 0.0000 -4150.3956 -4149.3213 329585.6008 -4150.3956 -4149.3213 PRESSURE: 3459 -4313.39 -68.2486 -65.6571 -68.2486 -4331.18 25.6199 -65.6571 25.6199 -3818.5 GPRESSURE: 3459 -4315.62 -71.7884 -65.1117 -68.0578 -4333.38 24.2018 -65.4882 21.4965 -3820.19 ENERGY: 3459 2609.9040 3612.2158 5543.1877 9.5406 -91249.8674 2497.8489 0.0000 0.0000 0.0000 -76977.1706 0.0000 -76977.1706 -76977.1706 0.0000 -4154.3548 -4156.3945 329585.6008 -4154.3548 -4156.3945 LINE MINIMIZER BRACKET: DX 0.000797916 0.000797916 DU -1.93351 0.852464 DUDX -4111.36 -697.882 2724.45 PRESSURE: 3460 -4308.05 -68.8018 -63.9401 -68.8018 -4328.59 25.8796 -63.9401 25.8796 -3816.61 GPRESSURE: 3460 -4309.48 -71.4399 -63.4659 -68.156 -4328.16 25.8563 -64.3215 23.9318 -3814.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2608.5684 3611.5590 5543.3186 9.4990 -91248.9137 2497.8970 0.0000 0.0000 0.0000 -76978.0717 0.0000 -76978.0717 -76978.0717 0.0000 -4151.0842 -4150.7023 329585.6008 -4151.0842 -4150.7023 LINE MINIMIZER BRACKET: DX 0.000157637 0.000640279 DU -0.0486685 0.901133 DUDX -697.882 -22.6633 2724.45 PRESSURE: 3461 -4308.54 -68.7638 -64.107 -68.7638 -4328.78 25.8416 -64.107 25.8416 -3816.74 GPRESSURE: 3461 -4310.07 -71.4912 -63.6264 -68.1637 -4328.64 25.6767 -64.436 23.6771 -3815.02 ENERGY: 3461 2608.6392 3611.6121 5543.3050 9.5025 -91248.9902 2497.8897 0.0000 0.0000 0.0000 -76978.0418 0.0000 -76978.0418 -76978.0418 0.0000 -4151.3544 -4151.2430 329585.6008 -4151.3544 -4151.2430 LINE MINIMIZER BRACKET: DX 0.000157637 6.40279e-05 DU -0.0486685 0.029944 DUDX -697.882 -22.6633 251.737 PRESSURE: 3462 -4308.1 -68.7916 -63.9601 -68.7916 -4328.61 25.8735 -63.9601 25.8735 -3816.61 GPRESSURE: 3462 -4309.53 -71.4388 -63.4857 -68.1503 -4328.2 25.8361 -64.3361 23.904 -3814.52 ENERGY: 3462 2608.5749 3611.5641 5543.3172 9.4993 -91248.9161 2497.8963 0.0000 0.0000 0.0000 -76978.0643 0.0000 -76978.0643 -76978.0643 0.0000 -4151.1048 -4150.7503 329585.6008 -4151.1048 -4150.7503 LINE MINIMIZER BRACKET: DX 0.000157637 6.40279e-06 DU -0.0486685 0.00741886 DUDX -697.882 -22.6633 4.7698 PRESSURE: 3463 -4308.06 -68.8012 -63.9418 -68.8012 -4328.59 25.8793 -63.9418 25.8793 -3816.61 GPRESSURE: 3463 -4309.48 -71.4402 -63.4675 -68.1558 -4328.17 25.8546 -64.3227 23.9293 -3814.48 ENERGY: 3463 2608.5691 3611.5595 5543.3184 9.4990 -91248.9148 2497.8969 0.0000 0.0000 0.0000 -76978.0718 0.0000 -76978.0718 -76978.0718 0.0000 -4151.0871 -4150.7079 329585.6008 -4151.0871 -4150.7079 LINE MINIMIZER BRACKET: DX 6.40279e-07 5.76251e-06 DU -0.000104877 0.00752374 DUDX -22.6633 -19.9198 4.7698 PRESSURE: 3464 -4308.06 -68.8007 -63.9434 -68.8007 -4328.6 25.879 -63.9434 25.879 -3816.61 GPRESSURE: 3464 -4309.49 -71.4405 -63.4691 -68.1557 -4328.17 25.8531 -64.3238 23.9271 -3814.48 ENERGY: 3464 2608.5696 3611.5599 5543.3183 9.4991 -91248.9155 2497.8969 0.0000 0.0000 0.0000 -76978.0717 0.0000 -76978.0717 -76978.0717 0.0000 -4151.0897 -4150.7130 329585.6008 -4151.0897 -4150.7130 LINE MINIMIZER BRACKET: DX 6.40279e-07 5.76251e-07 DU -0.000104877 9.8294e-05 DUDX -22.6633 -19.9198 -17.4503 PRESSURE: 3465 -4308.06 -68.8012 -63.9418 -68.8012 -4328.59 25.8793 -63.9418 25.8793 -3816.61 GPRESSURE: 3465 -4309.48 -71.4402 -63.4675 -68.1558 -4328.17 25.8546 -64.3227 23.9293 -3814.48 ENERGY: 3465 2608.5691 3611.5595 5543.3184 9.4990 -91248.9148 2497.8969 0.0000 0.0000 0.0000 -76978.0718 0.0000 -76978.0718 -76978.0718 0.0000 -4151.0871 -4150.7079 329585.6008 -4151.0871 -4150.7079 LINE MINIMIZER REDUCING GRADIENT FROM 3680.5 TO 3.6805 PRESSURE: 3466 -4303.7 -69.4937 -63.6865 -69.4937 -4324.12 27.9788 -63.6865 27.9788 -3813.86 GPRESSURE: 3466 -4307.14 -72.3464 -62.6607 -69.1169 -4326.04 27.6153 -63.352 25.5642 -3813.81 ENERGY: 3466 2607.3940 3611.4148 5543.2551 9.5017 -91248.4095 2497.5958 0.0000 0.0000 0.0000 -76979.2481 0.0000 -76979.2481 -76979.2481 0.0000 -4147.2260 -4148.9929 329585.6008 -4147.2260 -4148.9929 PRESSURE: 3467 -4299.64 -70.1734 -63.4466 -70.1734 -4320.03 30.1051 -63.4466 30.1051 -3811.39 GPRESSURE: 3467 -4304.87 -73.2441 -61.8542 -70.0657 -4324.07 29.4129 -62.3877 27.2363 -3813.2 ENERGY: 3467 2606.6675 3611.3826 5543.1961 9.5098 -91247.9519 2497.3137 0.0000 0.0000 0.0000 -76979.8822 0.0000 -76979.8822 -76979.8822 0.0000 -4143.6873 -4147.3789 329585.6008 -4143.6873 -4147.3789 PRESSURE: 3468 -4292.4 -71.4192 -63.0494 -71.4192 -4312.58 34.3506 -63.0494 34.3506 -3807.19 GPRESSURE: 3468 -4300.56 -74.9336 -60.2935 -71.8564 -4320.18 33.0282 -60.5138 30.6061 -3812.07 ENERGY: 3468 2606.5606 3611.6551 5543.0911 9.5425 -91247.0217 2496.8085 0.0000 0.0000 0.0000 -76979.3639 0.0000 -76979.3639 -76979.3639 0.0000 -4137.3905 -4144.2693 329585.6008 -4137.3905 -4144.2693 LINE MINIMIZER BRACKET: DX 0.000412915 0.00082583 DU -0.634137 0.518325 DUDX -2254.02 -826.137 2035.11 PRESSURE: 3469 -4297.49 -70.5288 -63.3497 -70.5288 -4317.81 31.2856 -63.3497 31.2856 -3810.08 GPRESSURE: 3469 -4303.64 -73.7225 -61.4313 -70.5746 -4322.95 30.4129 -61.8757 28.1645 -3812.85 ENERGY: 3469 2606.4545 3611.4143 5543.1645 9.5169 -91247.6914 2497.1620 0.0000 0.0000 0.0000 -76979.9792 0.0000 -76979.9792 -76979.9792 0.0000 -4141.7945 -4146.4810 329585.6008 -4141.7945 -4146.4810 LINE MINIMIZER BRACKET: DX 0.000234647 0.000591183 DU -0.0969751 0.6153 DUDX -826.137 -13.8446 2035.11 PRESSURE: 3470 -4296.92 -70.6186 -63.3328 -70.6186 -4317.26 31.5797 -63.3328 31.5797 -3809.76 GPRESSURE: 3470 -4303.29 -73.8443 -61.3326 -70.7032 -4322.67 30.6614 -61.7547 28.3946 -3812.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2606.4237 3611.4280 5543.1568 9.5190 -91247.6117 2497.1248 0.0000 0.0000 0.0000 -76979.9594 0.0000 -76979.9594 -76979.9594 0.0000 -4141.3147 -4146.2411 329585.6008 -4141.3147 -4146.2411 LINE MINIMIZER BRACKET: DX 0.000234647 5.91183e-05 DU -0.0969751 0.019742 DUDX -826.137 -13.8446 190.828 PRESSURE: 3471 -4297.43 -70.5373 -63.3501 -70.5373 -4317.75 31.3163 -63.3501 31.3163 -3810.05 GPRESSURE: 3471 -4303.6 -73.7341 -61.4241 -70.587 -4322.92 30.4387 -61.8658 28.1889 -3812.84 ENERGY: 3471 2606.4510 3611.4156 5543.1638 9.5171 -91247.6817 2497.1582 0.0000 0.0000 0.0000 -76979.9760 0.0000 -76979.9760 -76979.9760 0.0000 -4141.7443 -4146.4548 329585.6008 -4141.7443 -4146.4548 LINE MINIMIZER BRACKET: DX 0.000234647 5.91183e-06 DU -0.0969751 0.00316143 DUDX -826.137 -13.8446 6.61691 PRESSURE: 3472 -4297.49 -70.5311 -63.3501 -70.5311 -4317.8 31.29 -63.3501 31.29 -3810.08 GPRESSURE: 3472 -4303.64 -73.7252 -61.4311 -70.5775 -4322.95 30.4168 -61.8753 28.1684 -3812.85 ENERGY: 3472 2606.4542 3611.4144 5543.1645 9.5169 -91247.6901 2497.1616 0.0000 0.0000 0.0000 -76979.9785 0.0000 -76979.9785 -76979.9785 0.0000 -4141.7891 -4146.4778 329585.6008 -4141.7891 -4146.4778 LINE MINIMIZER BRACKET: DX 0.000234647 5.91183e-07 DU -0.0969751 0.000671011 DUDX -826.137 -13.8446 -11.7966 PRESSURE: 3473 -4297.49 -70.5288 -63.3497 -70.5288 -4317.81 31.2856 -63.3497 31.2856 -3810.08 GPRESSURE: 3473 -4303.64 -73.7225 -61.4313 -70.5746 -4322.95 30.4129 -61.8757 28.1645 -3812.85 ENERGY: 3473 2606.4545 3611.4143 5543.1645 9.5169 -91247.6914 2497.1620 0.0000 0.0000 0.0000 -76979.9792 0.0000 -76979.9792 -76979.9792 0.0000 -4141.7945 -4146.4810 329585.6008 -4141.7945 -4146.4810 LINE MINIMIZER REDUCING GRADIENT FROM 3186.54 TO 3.18654 PRESSURE: 3474 -4301.32 -68.1071 -62.6928 -68.1071 -4321.16 29.141 -62.6928 29.141 -3812.42 GPRESSURE: 3474 -4306.95 -71.3377 -61.7012 -68.471 -4324.79 29.2922 -61.6139 27.1104 -3813.84 ENERGY: 3474 2606.2217 3611.7305 5543.1387 9.4839 -91248.7336 2497.0600 0.0000 0.0000 0.0000 -76981.0988 0.0000 -76981.0988 -76981.0988 0.0000 -4144.9668 -4148.5277 329585.6008 -4144.9668 -4148.5277 PRESSURE: 3475 -4305.41 -65.6937 -62.0912 -65.6937 -4324.9 26.9804 -62.0912 26.9804 -3815.01 GPRESSURE: 3475 -4310.34 -68.9644 -62.013 -66.3818 -4326.79 28.1574 -61.3975 26.0456 -3814.91 ENERGY: 3475 2606.3325 3612.1351 5543.1171 9.4547 -91249.8427 2496.9764 0.0000 0.0000 0.0000 -76981.8268 0.0000 -76981.8268 -76981.8268 0.0000 -4148.4393 -4150.6817 329585.6008 -4148.4393 -4150.6817 PRESSURE: 3476 -4314.19 -60.9206 -60.8368 -60.9206 -4332.96 22.6446 -60.8368 22.6446 -3820.71 GPRESSURE: 3476 -4317.15 -64.2828 -62.5538 -62.262 -4330.79 25.8994 -60.8865 23.9136 -3817.02 ENERGY: 3476 2607.5844 3613.2089 5543.0870 9.4078 -91251.9821 2496.8668 0.0000 0.0000 0.0000 -76981.8271 0.0000 -76981.8271 -76981.8271 0.0000 -4155.9550 -4154.9859 329585.6008 -4155.9550 -4154.9859 PRESSURE: 3477 -4334.4 -51.3448 -58.4094 -51.3448 -4352.14 14.0247 -58.4094 14.0247 -3834.67 GPRESSURE: 3477 -4331.16 -54.9385 -63.5927 -54.0132 -4339.4 21.4928 -59.8163 19.766 -3821.58 ENERGY: 3477 2614.2108 3616.4167 5543.0783 9.3593 -91256.3566 2496.8936 0.0000 0.0000 0.0000 -76976.3979 0.0000 -76976.3979 -76976.3979 0.0000 -4173.7359 -4164.0478 329585.6008 -4173.7359 -4164.0478 LINE MINIMIZER BRACKET: DX 0.000863295 0.00172659 DU -0.000274884 5.42914 DUDX -1069.23 1052.43 5314.18 PRESSURE: 3478 -4309.7 -63.3327 -61.4335 -63.3327 -4328.9 24.8212 -61.4335 24.8212 -3817.84 GPRESSURE: 3478 -4313.74 -66.6482 -62.2572 -64.3455 -4328.86 27.0339 -61.1154 24.9848 -3816.04 ENERGY: 3478 2606.7869 3612.6280 5543.0999 9.4293 -91250.9640 2496.9119 0.0000 0.0000 0.0000 -76982.1080 0.0000 -76982.1080 -76982.1080 0.0000 -4152.1481 -4152.8800 329585.6008 -4152.1481 -4152.8800 LINE MINIMIZER BRACKET: DX 0.000431778 0.000431517 DU -0.281165 0.28089 DUDX -1069.23 -8.80256 1052.43 PRESSURE: 3479 -4310.14 -63.0919 -61.3725 -63.0919 -4329.32 24.604 -61.3725 24.604 -3818.12 GPRESSURE: 3479 -4314.08 -66.4112 -62.2855 -64.1366 -4329.08 26.9206 -61.0919 24.8786 -3816.13 ENERGY: 3479 2606.8512 3612.6821 5543.0984 9.4270 -91251.0731 2496.9065 0.0000 0.0000 0.0000 -76982.1078 0.0000 -76982.1078 -76982.1078 0.0000 -4152.5274 -4153.0978 329585.6008 -4152.5274 -4153.0978 LINE MINIMIZER BRACKET: DX 0.000431778 4.31517e-05 DU -0.281165 0.000141418 DUDX -1069.23 -8.80256 97.2557 PRESSURE: 3480 -4309.85 -63.243 -61.4135 -63.243 -4329.04 24.7407 -61.4135 24.7407 -3817.95 GPRESSURE: 3480 -4313.86 -66.5597 -62.2694 -64.2674 -4328.93 26.9911 -61.1092 24.9448 -3816.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2606.8099 3612.6476 5543.0994 9.4285 -91251.0016 2496.9099 0.0000 0.0000 0.0000 -76982.1063 0.0000 -76982.1063 -76982.1063 0.0000 -4152.2835 -4152.9568 329585.6008 -4152.2835 -4152.9568 LINE MINIMIZER BRACKET: DX 0.000431778 1.57224e-05 DU -0.281165 0.00167091 DUDX -1069.23 -8.80256 29.8374 PRESSURE: 3481 -4309.72 -63.3221 -61.433 -63.3221 -4328.92 24.8169 -61.433 24.8169 -3817.86 GPRESSURE: 3481 -4313.75 -66.6378 -62.2599 -64.3359 -4328.88 27.0334 -61.1164 24.9846 -3816.04 ENERGY: 3481 2606.7892 3612.6300 5543.0999 9.4293 -91250.9708 2496.9117 0.0000 0.0000 0.0000 -76982.1108 0.0000 -76982.1108 -76982.1108 0.0000 -4152.1651 -4152.8911 329585.6008 -4152.1651 -4152.8911 LINE MINIMIZER BRACKET: DX 1.57224e-06 1.41501e-05 DU -0.00282618 0.00449709 DUDX -8.80256 -4.93067 29.8374 PRESSURE: 3482 -4309.73 -63.3173 -61.4289 -63.3173 -4328.93 24.8098 -61.4289 24.8098 -3817.86 GPRESSURE: 3482 -4313.76 -66.6327 -62.2588 -64.3323 -4328.88 27.0298 -61.1137 24.9813 -3816.04 ENERGY: 3482 2606.7913 3612.6317 5543.0998 9.4292 -91250.9710 2496.9115 0.0000 0.0000 0.0000 -76982.1076 0.0000 -76982.1076 -76982.1076 0.0000 -4152.1736 -4152.8944 329585.6008 -4152.1736 -4152.8944 LINE MINIMIZER BRACKET: DX 1.57224e-06 1.41501e-06 DU -0.00282618 0.0032398 DUDX -8.80256 -4.93067 -1.47043 PRESSURE: 3483 -4309.72 -63.3221 -61.433 -63.3221 -4328.92 24.8169 -61.433 24.8169 -3817.86 GPRESSURE: 3483 -4313.75 -66.6378 -62.2599 -64.3359 -4328.88 27.0334 -61.1164 24.9846 -3816.04 ENERGY: 3483 2606.7892 3612.6300 5543.0999 9.4293 -91250.9708 2496.9117 0.0000 0.0000 0.0000 -76982.1108 0.0000 -76982.1108 -76982.1108 0.0000 -4152.1651 -4152.8911 329585.6008 -4152.1651 -4152.8911 LINE MINIMIZER REDUCING GRADIENT FROM 3342.86 TO 3.34286 PRESSURE: 3484 -4307.75 -65.5211 -61.3769 -65.5211 -4332.24 28.0752 -61.3769 28.0752 -3822.1 GPRESSURE: 3484 -4306.4 -67.4951 -62.4367 -65.4713 -4328.26 29.8233 -61.2243 28.0236 -3817.28 ENERGY: 3484 2607.6835 3612.5192 5542.9766 9.3860 -91253.0901 2496.7237 0.0000 0.0000 0.0000 -76983.8011 0.0000 -76983.8011 -76983.8011 0.0000 -4154.0289 -4150.6439 329585.6008 -4154.0289 -4150.6439 PRESSURE: 3485 -4306.83 -67.7381 -61.3365 -67.7381 -4336.64 31.3671 -61.3365 31.3671 -3827.39 GPRESSURE: 3485 -4299.3 -68.399 -62.6064 -66.6439 -4327.9 32.6685 -61.3302 31.1228 -3818.8 ENERGY: 3485 2610.1461 3612.7443 5542.8661 9.3580 -91255.3249 2496.6201 0.0000 0.0000 0.0000 -76983.5903 0.0000 -76983.5903 -76983.5903 0.0000 -4156.9528 -4148.6655 329585.6008 -4156.9528 -4148.6655 LINE MINIMIZER BRACKET: DX 0.000819975 0.000819975 DU -1.69027 0.210805 DUDX -3342.86 -898.975 1551.11 PRESSURE: 3486 -4307.24 -66.3745 -61.3585 -66.3745 -4333.85 29.3472 -61.3585 29.3472 -3824.07 GPRESSURE: 3486 -4303.58 -67.8331 -62.5024 -65.9152 -4328.12 30.9185 -61.265 29.2198 -3817.88 ENERGY: 3486 2608.4546 3612.5668 5542.9321 9.3733 -91253.9598 2496.6732 0.0000 0.0000 0.0000 -76983.9598 0.0000 -76983.9598 -76983.9598 0.0000 -4155.0570 -4149.8601 329585.6008 -4155.0570 -4149.8601 LINE MINIMIZER BRACKET: DX 0.000318814 0.000501161 DU -0.158708 0.369513 DUDX -898.975 52.8367 1551.11 PRESSURE: 3487 -4307.3 -66.2757 -61.356 -66.2757 -4333.7 29.223 -61.356 29.223 -3823.88 GPRESSURE: 3487 -4303.87 -67.7868 -62.4898 -65.858 -4328.15 30.8116 -61.2562 29.1026 -3817.83 ENERGY: 3487 2608.3668 3612.5598 5542.9365 9.3744 -91253.8816 2496.6777 0.0000 0.0000 0.0000 -76983.9664 0.0000 -76983.9664 -76983.9664 0.0000 -4154.9583 -4149.9478 329585.6008 -4154.9583 -4149.9478 LINE MINIMIZER BRACKET: DX 0.000286932 3.18814e-05 DU -0.165357 0.00664885 DUDX -898.975 -42.4087 52.8367 PRESSURE: 3488 -4307.3 -66.2885 -61.3546 -66.2885 -4333.71 29.2376 -61.3546 29.2376 -3823.9 GPRESSURE: 3488 -4303.84 -67.7943 -62.49 -65.8664 -4328.15 30.8243 -61.2555 29.1165 -3817.83 ENERGY: 3488 2608.3755 3612.5604 5542.9360 9.3743 -91253.8926 2496.6772 0.0000 0.0000 0.0000 -76983.9691 0.0000 -76983.9691 -76983.9691 0.0000 -4154.9718 -4149.9424 329585.6008 -4154.9718 -4149.9424 LINE MINIMIZER BRACKET: DX 3.18814e-06 2.86932e-05 DU -0.00266623 0.00931508 DUDX -42.4087 -32.8769 52.8367 PRESSURE: 3489 -4307.3 -66.296 -61.3594 -66.296 -4333.73 29.2495 -61.3594 29.2495 -3823.92 GPRESSURE: 3489 -4303.82 -67.7971 -62.4956 -65.8703 -4328.15 30.8344 -61.2608 29.1277 -3817.84 ENERGY: 3489 2608.3833 3612.5611 5542.9356 9.3742 -91253.9024 2496.6768 0.0000 0.0000 0.0000 -76983.9714 0.0000 -76983.9714 -76983.9714 0.0000 -4154.9839 -4149.9377 329585.6008 -4154.9839 -4149.9377 LINE MINIMIZER BRACKET: DX 2.86932e-06 2.58239e-05 DU -0.00226869 0.0115838 DUDX -32.8769 -24.3005 52.8367 PRESSURE: 3490 -4307.29 -66.3067 -61.3617 -66.3067 -4333.75 29.2593 -61.3617 29.2593 -3823.94 GPRESSURE: 3490 -4303.79 -67.8039 -62.4987 -65.8777 -4328.15 30.8423 -61.263 29.1367 -3817.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2608.3904 3612.5616 5542.9353 9.3741 -91253.9080 2496.6764 0.0000 0.0000 0.0000 -76983.9702 0.0000 -76983.9702 -76983.9702 0.0000 -4154.9910 -4149.9298 329585.6008 -4154.9910 -4149.9298 LINE MINIMIZER BRACKET: DX 2.86932e-06 2.58239e-06 DU -0.00226869 0.00118895 DUDX -32.8769 -24.3005 -16.5591 PRESSURE: 3491 -4307.3 -66.296 -61.3594 -66.296 -4333.73 29.2495 -61.3594 29.2495 -3823.92 GPRESSURE: 3491 -4303.82 -67.7971 -62.4956 -65.8703 -4328.15 30.8344 -61.2608 29.1277 -3817.84 ENERGY: 3491 2608.3833 3612.5611 5542.9356 9.3742 -91253.9024 2496.6768 0.0000 0.0000 0.0000 -76983.9714 0.0000 -76983.9714 -76983.9714 0.0000 -4154.9839 -4149.9377 329585.6008 -4154.9839 -4149.9377 LINE MINIMIZER REDUCING GRADIENT FROM 3675.92 TO 3.67592 PRESSURE: 3492 -4311.93 -66.7167 -63.205 -66.7167 -4335.39 29.5177 -63.205 29.5177 -3821.36 GPRESSURE: 3492 -4307.29 -67.1407 -63.7976 -65.3551 -4330.33 30.5762 -62.6769 29.067 -3816.3 ENERGY: 3492 2608.0499 3612.5640 5542.8357 9.3913 -91254.3797 2496.3953 0.0000 0.0000 0.0000 -76985.1434 0.0000 -76985.1434 -76985.1434 0.0000 -4156.2252 -4151.3044 329585.6008 -4156.2252 -4151.3044 PRESSURE: 3493 -4316.74 -67.0826 -64.9831 -67.0826 -4337.27 29.806 -64.9831 29.806 -3819.03 GPRESSURE: 3493 -4310.72 -66.4395 -65.0278 -64.7911 -4332.5 30.3419 -64.0177 29.0339 -3814.77 ENERGY: 3493 2608.1353 3612.6620 5542.7403 9.4125 -91254.8223 2496.1366 0.0000 0.0000 0.0000 -76985.7356 0.0000 -76985.7356 -76985.7356 0.0000 -4157.6790 -4152.6627 329585.6008 -4157.6790 -4152.6627 PRESSURE: 3494 -4327.17 -67.8014 -68.5969 -67.8014 -4341.89 30.2776 -68.5969 30.2776 -3815.14 GPRESSURE: 3494 -4317.73 -65.0315 -67.5165 -63.6689 -4337.01 29.7745 -66.7356 28.8693 -3811.85 ENERGY: 3494 2609.5632 3613.1428 5542.5629 9.4676 -91255.7555 2495.6899 0.0000 0.0000 0.0000 -76985.3290 0.0000 -76985.3290 -76985.3290 0.0000 -4161.3999 -4155.5313 329585.6008 -4161.3999 -4155.5313 LINE MINIMIZER BRACKET: DX 0.000385755 0.00077151 DU -0.592197 0.406579 DUDX -2273.41 -868.978 1946.59 PRESSURE: 3495 -4319.92 -67.3271 -66.1401 -67.3271 -4338.6 29.9307 -66.1401 29.9307 -3817.74 GPRESSURE: 3495 -4312.93 -66.0229 -65.8378 -64.4618 -4333.89 30.1425 -64.8997 28.9587 -3813.87 ENERGY: 3495 2608.4000 3612.7709 5542.6832 9.4279 -91255.1329 2495.9873 0.0000 0.0000 0.0000 -76985.8636 0.0000 -76985.8636 -76985.8636 0.0000 -4158.7527 -4153.5654 329585.6008 -4158.7527 -4153.5654 LINE MINIMIZER BRACKET: DX 0.000240129 0.000531381 DU -0.128001 0.53458 DUDX -868.978 6.28932 1946.59 PRESSURE: 3496 -4319.59 -67.3093 -66.0275 -67.3093 -4338.46 29.9229 -66.0275 29.9229 -3817.86 GPRESSURE: 3496 -4312.7 -66.0707 -65.7602 -64.5011 -4333.76 30.1672 -64.8148 28.9717 -3813.96 ENERGY: 3496 2608.3662 3612.7584 5542.6888 9.4262 -91255.1013 2496.0018 0.0000 0.0000 0.0000 -76985.8598 0.0000 -76985.8598 -76985.8598 0.0000 -4158.6403 -4153.4744 329585.6008 -4158.6403 -4153.4744 LINE MINIMIZER BRACKET: DX 2.40129e-05 0.000531381 DU -0.00376414 0.53458 DUDX -81.2783 6.28932 1946.59 PRESSURE: 3497 -4319.89 -67.3247 -66.1303 -67.3247 -4338.58 29.9291 -66.1303 29.9291 -3817.75 GPRESSURE: 3497 -4312.91 -66.027 -65.8316 -64.4651 -4333.88 30.1442 -64.8926 28.9592 -3813.88 ENERGY: 3497 2608.3966 3612.7697 5542.6837 9.4277 -91255.1309 2495.9888 0.0000 0.0000 0.0000 -76985.8645 0.0000 -76985.8645 -76985.8645 0.0000 -4158.7427 -4153.5576 329585.6008 -4158.7427 -4153.5576 LINE MINIMIZER BRACKET: DX 2.16116e-05 2.40129e-06 DU -0.00465077 0.000886629 DUDX -81.2783 -2.46822 6.28932 LINE MINIMIZER REDUCING GRADIENT FROM 3011.98 TO 3.01198 PRESSURE: 3498 -4315.76 -66.8053 -65.9797 -66.8053 -4335.15 29.6935 -65.9797 29.6935 -3813.23 GPRESSURE: 3498 -4311.39 -65.3355 -65.5893 -63.9943 -4332.8 30.5029 -64.5033 29.1985 -3811.44 ENERGY: 3498 2607.4522 3612.3210 5542.6291 9.4601 -91254.4945 2495.7353 0.0000 0.0000 0.0000 -76986.8966 0.0000 -76986.8966 -76986.8966 0.0000 -4154.7117 -4151.8735 329585.6008 -4154.7117 -4151.8735 PRESSURE: 3499 -4311.87 -66.2988 -65.8298 -66.2988 -4331.97 29.4536 -65.8298 29.4536 -3808.93 GPRESSURE: 3499 -4309.93 -64.6645 -65.3359 -63.5459 -4331.75 30.8595 -64.1095 29.4416 -3809.04 ENERGY: 3499 2606.8092 3611.9535 5542.5779 9.4960 -91253.8918 2495.5014 0.0000 0.0000 0.0000 -76987.5538 0.0000 -76987.5538 -76987.5538 0.0000 -4150.9247 -4150.2445 329585.6008 -4150.9247 -4150.2445 PRESSURE: 3500 -4304.74 -65.3218 -65.5731 -65.3218 -4326.33 28.9999 -65.5731 28.9999 -3800.86 GPRESSURE: 3500 -4307.11 -63.3838 -64.8546 -62.7164 -4329.8 31.6263 -63.3402 29.9663 -3804.23 TIMING: 3500 CPU: 1355.68, 0.383471/step Wall: 1355.68, 0.383471/step, 0.0532599 hours remaining, 2553.117188 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 2606.4271 3611.4619 5542.4859 9.5783 -91252.6960 2495.0935 0.0000 0.0000 0.0000 -76987.6494 0.0000 -76987.6494 -76987.6494 0.0000 -4143.9742 -4147.0503 329585.6008 -4143.9742 -4147.0503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3501 -4292.65 -63.2622 -65.0157 -63.2622 -4317.59 27.9833 -65.0157 27.9833 -3787.23 GPRESSURE: 3501 -4301.41 -60.8344 -63.7554 -61.0675 -4326.07 33.1196 -61.6551 30.9768 -3795 ENERGY: 3501 2609.2812 3611.4524 5542.3434 9.7846 -91250.2878 2494.5318 0.0000 0.0000 0.0000 -76982.8943 0.0000 -76982.8943 -76982.8943 0.0000 -4132.4891 -4140.8257 329585.6008 -4132.4891 -4140.8257 LINE MINIMIZER BRACKET: DX 0.000834466 0.00166893 DU -0.0956011 4.75504 DUDX -1067.63 880.995 4796.35 PRESSURE: 3502 -4307.83 -65.714 -65.6534 -65.714 -4328.7 29.2002 -65.6534 29.2002 -3804.34 GPRESSURE: 3502 -4308.39 -63.9057 -65.0395 -63.0413 -4330.65 31.2852 -63.6507 29.7305 -3806.36 ENERGY: 3502 2606.4475 3611.6394 5542.5249 9.5401 -91253.2324 2495.2639 0.0000 0.0000 0.0000 -76987.8165 0.0000 -76987.8165 -76987.8165 0.0000 -4146.9575 -4148.4659 329585.6008 -4146.9575 -4148.4659 LINE MINIMIZER BRACKET: DX 0.000465247 0.000369219 DU -0.262716 0.167114 DUDX -1067.63 18.1947 880.995 PRESSURE: 3503 -4308.2 -65.7751 -65.6695 -65.7751 -4328.99 29.228 -65.6695 29.228 -3804.77 GPRESSURE: 3503 -4308.52 -63.9843 -65.0678 -63.0932 -4330.73 31.245 -63.6961 29.7043 -3806.61 ENERGY: 3503 2606.4668 3611.6663 5542.5300 9.5355 -91253.2791 2495.2865 0.0000 0.0000 0.0000 -76987.7939 0.0000 -76987.7939 -76987.7939 0.0000 -4147.3203 -4148.6202 329585.6008 -4147.3203 -4148.6202 LINE MINIMIZER BRACKET: DX 4.65247e-05 0.000369219 DU -0.0225663 0.167114 DUDX -90.4123 18.1947 880.995 PRESSURE: 3504 -4307.86 -65.718 -65.653 -65.718 -4328.73 29.2 -65.653 29.2 -3804.38 GPRESSURE: 3504 -4308.4 -63.9113 -65.0403 -63.0441 -4330.66 31.2781 -63.6534 29.7246 -3806.38 ENERGY: 3504 2606.4493 3611.6420 5542.5254 9.5397 -91253.2350 2495.2662 0.0000 0.0000 0.0000 -76987.8124 0.0000 -76987.8124 -76987.8124 0.0000 -4146.9913 -4148.4789 329585.6008 -4146.9913 -4148.4789 LINE MINIMIZER BRACKET: DX 4.65247e-06 0.000369219 DU -0.00409387 0.167114 DUDX 7.3487 18.1947 880.995 PRESSURE: 3505 -4307.83 -65.714 -65.6534 -65.714 -4328.7 29.2002 -65.6534 29.2002 -3804.34 GPRESSURE: 3505 -4308.39 -63.9057 -65.0395 -63.0413 -4330.65 31.2852 -63.6507 29.7305 -3806.36 ENERGY: 3505 2606.4475 3611.6394 5542.5249 9.5401 -91253.2324 2495.2639 0.0000 0.0000 0.0000 -76987.8165 0.0000 -76987.8165 -76987.8165 0.0000 -4146.9575 -4148.4659 329585.6008 -4146.9575 -4148.4659 LINE MINIMIZER REDUCING GRADIENT FROM 2855.96 TO 2.85596 PRESSURE: 3506 -4310.34 -66.4067 -66.5922 -66.4067 -4332.5 29.1898 -66.5922 29.1898 -3810.69 GPRESSURE: 3506 -4310.64 -64.997 -66.9825 -64.3912 -4334.96 31.0774 -65.9906 29.3404 -3814.85 ENERGY: 3506 2606.6980 3611.4308 5542.4747 9.5204 -91254.4741 2495.0703 0.0000 0.0000 0.0000 -76989.2800 0.0000 -76989.2800 -76989.2800 0.0000 -4151.1792 -4153.4830 329585.6008 -4151.1792 -4153.4830 PRESSURE: 3507 -4313.78 -67.0432 -67.4569 -67.0432 -4337.23 29.1137 -67.4569 29.1137 -3817.94 GPRESSURE: 3507 -4313.12 -66.0635 -68.8371 -65.7167 -4339.47 30.83 -68.2405 28.9064 -3823.61 ENERGY: 3507 2608.2784 3611.5228 5542.4367 9.5162 -91255.8200 2494.9459 0.0000 0.0000 0.0000 -76989.1200 0.0000 -76989.1200 -76989.1200 0.0000 -4156.3166 -4158.7294 329585.6008 -4156.3166 -4158.7294 LINE MINIMIZER BRACKET: DX 0.000830518 0.000830518 DU -1.46351 0.159964 DUDX -2855.96 -789.429 1279.98 PRESSURE: 3508 -4311.62 -66.6474 -66.9542 -66.6474 -4334.32 29.1283 -66.9542 29.1283 -3813.49 GPRESSURE: 3508 -4311.61 -65.4059 -67.7435 -64.9038 -4336.77 30.9431 -66.9116 29.1326 -3818.34 ENERGY: 3508 2607.1733 3611.4316 5542.4580 9.5168 -91255.0100 2495.0119 0.0000 0.0000 0.0000 -76989.4185 0.0000 -76989.4185 -76989.4185 0.0000 -4153.1430 -4155.5732 329585.6008 -4153.1430 -4155.5732 LINE MINIMIZER BRACKET: DX 0.000333814 0.000496704 DU -0.138456 0.29842 DUDX -789.429 41.9601 1279.98 PRESSURE: 3509 -4311.48 -66.6276 -66.905 -66.6276 -4334.13 29.1335 -66.905 29.1335 -3813.21 GPRESSURE: 3509 -4311.51 -65.3694 -67.6545 -64.8561 -4336.59 30.9542 -66.807 29.1522 -3817.99 ENERGY: 3509 2607.1161 3611.4293 5542.4595 9.5171 -91254.9575 2495.0172 0.0000 0.0000 0.0000 -76989.4182 0.0000 -76989.4182 -76989.4182 0.0000 -4152.9420 -4155.3646 329585.6008 -4152.9420 -4155.3646 LINE MINIMIZER BRACKET: DX 3.33814e-05 0.000496704 DU -0.000254304 0.29842 DUDX -41.2185 41.9601 1279.98 PRESSURE: 3510 -4311.56 -66.6407 -66.9377 -66.6407 -4334.23 29.1341 -66.9377 29.1341 -3813.38 GPRESSURE: 3510 -4311.57 -65.3916 -67.71 -64.8854 -4336.69 30.9516 -66.8719 29.1442 -3818.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2607.1489 3611.4306 5542.4586 9.5169 -91254.9884 2495.0141 0.0000 0.0000 0.0000 -76989.4193 0.0000 -76989.4193 -76989.4193 0.0000 -4153.0584 -4155.4852 329585.6008 -4153.0584 -4155.4852 LINE MINIMIZER BRACKET: DX 1.92554e-05 1.4126e-05 DU -0.00109256 0.00083826 DUDX -41.2185 6.72637 41.9601 PRESSURE: 3511 -4311.55 -66.6409 -66.9373 -66.6409 -4334.23 29.1337 -66.9373 29.1337 -3813.36 GPRESSURE: 3511 -4311.56 -65.391 -67.7073 -64.884 -4336.68 30.9518 -66.8682 29.1447 -3818.17 ENERGY: 3511 2607.1456 3611.4304 5542.4587 9.5169 -91254.9852 2495.0144 0.0000 0.0000 0.0000 -76989.4191 0.0000 -76989.4191 -76989.4191 0.0000 -4153.0467 -4155.4732 329585.6008 -4153.0467 -4155.4732 LINE MINIMIZER BRACKET: DX 1.92554e-06 1.4126e-05 DU -0.000147942 0.00083826 DUDX 1.95211 6.72637 41.9601 PRESSURE: 3512 -4311.56 -66.6407 -66.9377 -66.6407 -4334.23 29.1341 -66.9377 29.1341 -3813.38 GPRESSURE: 3512 -4311.57 -65.3916 -67.71 -64.8854 -4336.69 30.9516 -66.8719 29.1442 -3818.2 ENERGY: 3512 2607.1489 3611.4306 5542.4586 9.5169 -91254.9884 2495.0141 0.0000 0.0000 0.0000 -76989.4193 0.0000 -76989.4193 -76989.4193 0.0000 -4153.0584 -4155.4852 329585.6008 -4153.0584 -4155.4852 LINE MINIMIZER REDUCING GRADIENT FROM 3172.97 TO 3.17297 PRESSURE: 3513 -4313.27 -68.1751 -66.5915 -68.1751 -4332.12 29.4342 -66.5915 29.4342 -3812.28 GPRESSURE: 3513 -4311.38 -67.1821 -67.1995 -66.6907 -4333.02 30.604 -66.6509 29.0261 -3815.06 ENERGY: 3513 2607.5841 3611.2483 5542.4186 9.4802 -91256.0135 2494.8438 0.0000 0.0000 0.0000 -76990.4384 0.0000 -76990.4384 -76990.4384 0.0000 -4152.5563 -4153.1561 329585.6008 -4152.5563 -4153.1561 PRESSURE: 3514 -4315.22 -69.7229 -66.2333 -69.7229 -4330.26 29.7312 -66.2333 29.7312 -3811.27 GPRESSURE: 3514 -4311.25 -68.9855 -66.6706 -68.5137 -4329.41 30.2531 -66.4126 28.9112 -3811.85 ENERGY: 3514 2608.3890 3611.1456 5542.3817 9.4470 -91257.0171 2494.6912 0.0000 0.0000 0.0000 -76990.9626 0.0000 -76990.9626 -76990.9626 0.0000 -4152.2494 -4150.8387 329585.6008 -4152.2494 -4150.8387 PRESSURE: 3515 -4319.57 -72.7936 -65.6907 -72.7936 -4327.27 30.276 -65.6907 30.276 -3809.92 GPRESSURE: 3515 -4310.87 -72.5905 -65.7606 -72.1633 -4322.33 29.5166 -66.0882 28.6374 -3805.6 ENERGY: 3515 2611.1084 3611.1787 5542.3174 9.3913 -91258.9895 2494.4398 0.0000 0.0000 0.0000 -76990.5538 0.0000 -76990.5538 -76990.5538 0.0000 -4152.2543 -4146.2681 329585.6008 -4152.2543 -4146.2681 LINE MINIMIZER BRACKET: DX 0.000386914 0.000773829 DU -0.52413 0.408803 DUDX -1953.93 -734.165 1708.81 PRESSURE: 3516 -4316.36 -70.6084 -66.0746 -70.6084 -4329.27 29.8722 -66.0746 29.8722 -3810.79 GPRESSURE: 3516 -4311.09 -70.0233 -66.4089 -69.5642 -4327.31 30.0206 -66.3203 28.8124 -3810.01 ENERGY: 3516 2609.0272 3611.1225 5542.3617 9.4293 -91257.5722 2494.6106 0.0000 0.0000 0.0000 -76991.0210 0.0000 -76991.0210 -76991.0210 0.0000 -4152.1387 -4149.4724 329585.6008 -4152.1387 -4149.4724 LINE MINIMIZER BRACKET: DX 0.000225006 0.000548823 DU -0.0583973 0.4672 DUDX -734.165 -24.2842 1708.81 PRESSURE: 3517 -4316.66 -70.8314 -66.0347 -70.8314 -4329.04 29.9043 -66.0347 29.9043 -3810.7 GPRESSURE: 3517 -4311.06 -70.2857 -66.3434 -69.8267 -4326.8 29.9617 -66.2963 28.7867 -3809.59 ENERGY: 3517 2609.2018 3611.1209 5542.3570 9.4252 -91257.7166 2494.5918 0.0000 0.0000 0.0000 -76991.0199 0.0000 -76991.0199 -76991.0199 0.0000 -4152.1334 -4149.1523 329585.6008 -4152.1334 -4149.1523 LINE MINIMIZER BRACKET: DX 0.000225006 5.48823e-05 DU -0.0583973 0.00107876 DUDX -734.165 -24.2842 148.825 PRESSURE: 3518 -4316.45 -70.674 -66.0555 -70.674 -4329.21 29.8837 -66.0555 29.8837 -3810.76 GPRESSURE: 3518 -4311.09 -70.0999 -66.3825 -69.6409 -4327.18 30.0062 -66.306 28.8081 -3809.9 ENERGY: 3518 2609.0747 3611.1219 5542.3604 9.4282 -91257.6150 2494.6053 0.0000 0.0000 0.0000 -76991.0245 0.0000 -76991.0245 -76991.0245 0.0000 -4152.1402 -4149.3870 329585.6008 -4152.1402 -4149.3870 LINE MINIMIZER BRACKET: DX 1.51658e-05 3.97165e-05 DU -0.00356415 0.00464291 DUDX -24.2842 23.5316 148.825 PRESSURE: 3519 -4316.44 -70.6675 -66.0563 -70.6675 -4329.22 29.8832 -66.0563 29.8832 -3810.77 GPRESSURE: 3519 -4311.09 -70.0923 -66.384 -69.6333 -4327.19 30.0085 -66.3065 28.8091 -3809.91 ENERGY: 3519 2609.0699 3611.1219 5542.3605 9.4283 -91257.6128 2494.6059 0.0000 0.0000 0.0000 -76991.0263 0.0000 -76991.0263 -76991.0263 0.0000 -4152.1425 -4149.3979 329585.6008 -4152.1425 -4149.3979 LINE MINIMIZER BRACKET: DX 1.36492e-05 1.51658e-06 DU -0.00532773 0.00176358 DUDX -24.2842 18.7491 23.5316 PRESSURE: 3520 -4316.43 -70.664 -66.0573 -70.664 -4329.23 29.8828 -66.0573 29.8828 -3810.77 GPRESSURE: 3520 -4311.09 -70.088 -66.3858 -69.6288 -4327.2 30.0106 -66.3073 28.8104 -3809.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2609.0656 3611.1220 5542.3607 9.4284 -91257.6076 2494.6063 0.0000 0.0000 0.0000 -76991.0246 0.0000 -76991.0246 -76991.0246 0.0000 -4152.1407 -4149.4040 329585.6008 -4152.1407 -4149.4040 LINE MINIMIZER BRACKET: DX 1.36492e-06 1.51658e-06 DU -0.00165013 0.00176358 DUDX 14.4514 18.7491 23.5316 PRESSURE: 3521 -4316.44 -70.6675 -66.0563 -70.6675 -4329.22 29.8832 -66.0563 29.8832 -3810.77 GPRESSURE: 3521 -4311.09 -70.0923 -66.384 -69.6333 -4327.19 30.0085 -66.3065 28.8091 -3809.91 ENERGY: 3521 2609.0699 3611.1219 5542.3605 9.4283 -91257.6128 2494.6059 0.0000 0.0000 0.0000 -76991.0263 0.0000 -76991.0263 -76991.0263 0.0000 -4152.1425 -4149.3979 329585.6008 -4152.1425 -4149.3979 LINE MINIMIZER REDUCING GRADIENT FROM 3191.32 TO 3.19132 PRESSURE: 3522 -4317.4 -69.1246 -66.5804 -69.1246 -4333.58 30.2081 -66.5804 30.2081 -3813.36 GPRESSURE: 3522 -4311.9 -68.6828 -66.151 -68.302 -4330.96 30.0909 -66.293 28.9676 -3810.23 ENERGY: 3522 2608.6836 3611.1503 5542.2961 9.4121 -91257.9986 2494.4099 0.0000 0.0000 0.0000 -76992.0466 0.0000 -76992.0466 -76992.0466 0.0000 -4154.7789 -4151.0296 329585.6008 -4154.7789 -4151.0296 PRESSURE: 3523 -4318.55 -67.5439 -67.0836 -67.5439 -4338.18 30.5527 -67.0836 30.5527 -3816.18 GPRESSURE: 3523 -4312.71 -67.2448 -65.8898 -66.9505 -4334.77 30.1987 -66.2516 29.1517 -3810.61 ENERGY: 3523 2608.5886 3611.2611 5542.2355 9.3997 -91258.3916 2494.2302 0.0000 0.0000 0.0000 -76992.6766 0.0000 -76992.6766 -76992.6766 0.0000 -4157.6393 -4152.6947 329585.6008 -4157.6393 -4152.6947 PRESSURE: 3524 -4321.5 -64.4247 -68.0406 -64.4247 -4348.1 31.2414 -68.0406 31.2414 -3822.37 GPRESSURE: 3524 -4314.38 -64.43 -65.2776 -64.3177 -4342.5 30.4325 -66.081 29.5363 -3811.35 ENERGY: 3524 2609.2733 3611.7297 5542.1254 9.3861 -91259.1613 2493.9207 0.0000 0.0000 0.0000 -76992.7262 0.0000 -76992.7262 -76992.7262 0.0000 -4163.9873 -4156.0767 329585.6008 -4163.9873 -4156.0767 PRESSURE: 3525 -4329.92 -58.0974 -70.1871 -58.0974 -4370.88 32.558 -70.1871 32.558 -3837.25 GPRESSURE: 3525 -4317.9 -58.8093 -64.1426 -59.079 -4358.5 30.8864 -65.8357 30.2975 -3813.22 ENERGY: 3525 2614.1484 3613.6549 5541.9510 9.4043 -91260.7786 2493.5088 0.0000 0.0000 0.0000 -76988.1111 0.0000 -76988.1111 -76988.1111 0.0000 -4179.3512 -4163.2035 329585.6008 -4179.3512 -4163.2035 LINE MINIMIZER BRACKET: DX 0.000759912 0.00151982 DU -0.0496664 4.61507 DUDX -1106.96 981.861 5178.07 PRESSURE: 3526 -4320.05 -65.8867 -67.6049 -65.8867 -4343.32 30.9263 -67.6049 30.9263 -3819.34 GPRESSURE: 3526 -4313.62 -65.7457 -65.5843 -65.5454 -4338.85 30.3272 -66.1807 29.3609 -3810.97 ENERGY: 3526 2608.8070 3611.4690 5542.1751 9.3906 -91258.8010 2494.0574 0.0000 0.0000 0.0000 -76992.9018 0.0000 -76992.9018 -76992.9018 0.0000 -4160.9048 -4154.4803 329585.6008 -4160.9048 -4154.4803 LINE MINIMIZER BRACKET: DX 0.000403669 0.000356242 DU -0.22529 0.175624 DUDX -1106.96 1.78782 981.861 LINE MINIMIZER REDUCING GRADIENT FROM 2637.7 TO 2.6377 PRESSURE: 3527 -4315.51 -67.5051 -67.7625 -67.5051 -4337.77 29.6397 -67.7625 29.6397 -3813.98 GPRESSURE: 3527 -4314.88 -67.3591 -66.6688 -67.4699 -4338.52 29.3863 -67.1754 28.4082 -3812.33 ENERGY: 3527 2607.2318 3611.1092 5542.0396 9.3826 -91257.7672 2493.6124 0.0000 0.0000 0.0000 -76994.3916 0.0000 -76994.3916 -76994.3916 0.0000 -4155.7551 -4155.2408 329585.6008 -4155.7551 -4155.2408 PRESSURE: 3528 -4311.7 -69.0882 -68.0078 -69.0882 -4333.03 28.3446 -68.0078 28.3446 -3809.36 GPRESSURE: 3528 -4316.25 -68.9553 -67.8043 -69.3734 -4338.33 28.4641 -68.2267 27.4699 -3813.84 ENERGY: 3528 2606.7294 3611.0040 5541.9166 9.3927 -91256.7647 2493.2182 0.0000 0.0000 0.0000 -76994.5038 0.0000 -76994.5038 -76994.5038 0.0000 -4151.3638 -4156.1399 329585.6008 -4151.3638 -4156.1399 PRESSURE: 3529 -4306.02 -72.4116 -68.3384 -72.4116 -4325.71 25.7031 -68.3384 25.7031 -3802.25 GPRESSURE: 3529 -4319.06 -72.3332 -69.7996 -73.3812 -4338.18 26.6233 -70.0777 25.6058 -3817.27 ENERGY: 3529 2608.9441 3611.5572 5541.7082 9.4660 -91254.6855 2492.5862 0.0000 0.0000 0.0000 -76990.4238 0.0000 -76990.4238 -76990.4238 0.0000 -4144.6572 -4158.1696 329585.6008 -4144.6572 -4158.1696 LINE MINIMIZER BRACKET: DX 0.000821362 0.00164272 DU -0.112181 4.07998 DUDX -925.993 786.307 4215.76 PRESSURE: 3530 -4313.24 -68.4343 -67.8736 -68.4343 -4334.92 28.9355 -67.8736 28.9355 -3811.23 GPRESSURE: 3530 -4315.66 -68.294 -67.2929 -68.5816 -4338.36 28.8938 -67.7523 27.9075 -3813.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2606.8123 3611.0176 5541.9675 9.3862 -91257.1777 2493.3799 0.0000 0.0000 0.0000 -76994.6142 0.0000 -76994.6142 -76994.6142 0.0000 -4153.1299 -4155.7274 329585.6008 -4153.1299 -4155.7274 LINE MINIMIZER BRACKET: DX 0.000471458 0.000349904 DU -0.222639 0.110458 DUDX -925.993 56.862 786.307 PRESSURE: 3531 -4313.45 -68.3418 -67.8662 -68.3418 -4335.2 29.0119 -67.8662 29.0119 -3811.48 GPRESSURE: 3531 -4315.57 -68.2025 -67.2359 -68.4707 -4338.38 28.9471 -67.699 27.9624 -3813.06 ENERGY: 3531 2606.8383 3611.0230 5541.9745 9.3856 -91257.2309 2493.4024 0.0000 0.0000 0.0000 -76994.6070 0.0000 -76994.6070 -76994.6070 0.0000 -4153.3749 -4155.6706 329585.6008 -4153.3749 -4155.6706 LINE MINIMIZER BRACKET: DX 4.71458e-05 0.000349904 DU -0.00718291 0.110458 DUDX -41.3454 56.862 786.307 PRESSURE: 3532 -4313.27 -68.4257 -67.8725 -68.4257 -4334.96 28.9429 -67.8725 28.9429 -3811.25 GPRESSURE: 3532 -4315.65 -68.2856 -67.2852 -68.5703 -4338.37 28.8986 -67.7457 27.912 -3813.14 ENERGY: 3532 2606.8156 3611.0183 5541.9684 9.3861 -91257.1851 2493.3829 0.0000 0.0000 0.0000 -76994.6137 0.0000 -76994.6137 -76994.6137 0.0000 -4153.1633 -4155.7200 329585.6008 -4153.1633 -4155.7200 LINE MINIMIZER BRACKET: DX 6.40676e-06 0.000349904 DU -0.00052535 0.110458 DUDX 43.5266 56.862 786.307 PRESSURE: 3533 -4313.24 -68.4343 -67.8736 -68.4343 -4334.92 28.9355 -67.8736 28.9355 -3811.23 GPRESSURE: 3533 -4315.66 -68.294 -67.2929 -68.5816 -4338.36 28.8938 -67.7523 27.9075 -3813.16 ENERGY: 3533 2606.8123 3611.0176 5541.9675 9.3862 -91257.1777 2493.3799 0.0000 0.0000 0.0000 -76994.6142 0.0000 -76994.6142 -76994.6142 0.0000 -4153.1299 -4155.7274 329585.6008 -4153.1299 -4155.7274 LINE MINIMIZER REDUCING GRADIENT FROM 3153.53 TO 3.15353 PRESSURE: 3534 -4312.01 -67.8741 -66.3416 -67.8741 -4341.36 28.8266 -66.3416 28.8266 -3816.18 GPRESSURE: 3534 -4314.04 -67.3418 -67.1168 -67.6419 -4346.36 28.3113 -67.052 28.219 -3819.73 ENERGY: 3534 2606.6590 3611.2377 5541.8696 9.4102 -91258.3354 2493.0184 0.0000 0.0000 0.0000 -76996.1405 0.0000 -76996.1405 -76996.1405 0.0000 -4156.5142 -4160.0438 329585.6008 -4156.5142 -4160.0438 PRESSURE: 3535 -4311.56 -67.388 -64.7894 -67.388 -4348.65 28.7234 -64.7894 28.7234 -3821.86 GPRESSURE: 3535 -4312.48 -66.4766 -66.8697 -66.7919 -4354.46 27.7679 -66.2845 28.5683 -3826.36 ENERGY: 3535 2607.7849 3611.7411 5541.7853 9.4516 -91259.4363 2492.7148 0.0000 0.0000 0.0000 -76995.9587 0.0000 -76995.9587 -76995.9587 0.0000 -4160.6893 -4164.4325 329585.6008 -4160.6893 -4164.4325 LINE MINIMIZER BRACKET: DX 0.000726908 0.000726908 DU -1.52629 0.181782 DUDX -3153.53 -887.65 1379.76 PRESSURE: 3536 -4311.68 -67.655 -65.7395 -67.655 -4344.14 28.818 -65.7395 28.818 -3818.31 GPRESSURE: 3536 -4313.37 -66.9717 -67.031 -67.2767 -4349.55 28.1252 -66.7612 28.382 -3822.32 ENERGY: 3536 2606.9460 3611.4003 5541.8351 9.4243 -91258.7681 2492.8930 0.0000 0.0000 0.0000 -76996.2693 0.0000 -76996.2693 -76996.2693 0.0000 -4158.0447 -4161.7448 329585.6008 -4158.0447 -4161.7448 LINE MINIMIZER BRACKET: DX 0.000283565 0.000443342 DU -0.128836 0.310618 DUDX -887.65 -3.4089 1379.76 PRESSURE: 3537 -4311.68 -67.632 -65.6354 -67.632 -4344.58 28.8028 -65.6354 28.8028 -3818.65 GPRESSURE: 3537 -4313.3 -66.9263 -67.0064 -67.2322 -4350.04 28.0827 -66.7059 28.3933 -3822.72 ENERGY: 3537 2607.0085 3611.4297 5541.8299 9.4267 -91258.8441 2492.8742 0.0000 0.0000 0.0000 -76996.2750 0.0000 -76996.2750 -76996.2750 0.0000 -4158.3055 -4162.0219 329585.6008 -4158.3055 -4162.0219 LINE MINIMIZER BRACKET: DX 4.43342e-05 0.000399008 DU -0.00569102 0.316309 DUDX -3.4089 134.901 1379.76 PRESSURE: 3538 -4311.67 -67.6395 -65.6598 -67.6395 -4344.46 28.8126 -65.6598 28.8126 -3818.56 GPRESSURE: 3538 -4313.3 -66.9398 -67.0108 -67.2453 -4349.91 28.0998 -66.718 28.3961 -3822.61 ENERGY: 3538 2606.9921 3611.4221 5541.8312 9.4261 -91258.8160 2492.8790 0.0000 0.0000 0.0000 -76996.2655 0.0000 -76996.2655 -76996.2655 0.0000 -4158.2282 -4161.9406 329585.6008 -4158.2282 -4161.9406 LINE MINIMIZER BRACKET: DX 1.13586e-05 0.000399008 DU -0.00952196 0.316309 DUDX 99.4389 134.901 1379.76 PRESSURE: 3539 -4311.68 -67.632 -65.6354 -67.632 -4344.58 28.8028 -65.6354 28.8028 -3818.65 GPRESSURE: 3539 -4313.3 -66.9263 -67.0064 -67.2322 -4350.04 28.0827 -66.7059 28.3933 -3822.72 ENERGY: 3539 2607.0085 3611.4297 5541.8299 9.4267 -91258.8441 2492.8742 0.0000 0.0000 0.0000 -76996.2750 0.0000 -76996.2750 -76996.2750 0.0000 -4158.3055 -4162.0219 329585.6008 -4158.3055 -4162.0219 LINE MINIMIZER REDUCING GRADIENT FROM 3201.1 TO 3.2011 PRESSURE: 3540 -4317.28 -67.1416 -65.6957 -67.1416 -4344.39 27.6891 -65.6957 27.6891 -3820.73 GPRESSURE: 3540 -4315.96 -66.1759 -66.9305 -66.5084 -4347.88 26.804 -66.6033 27.6066 -3821.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2607.3633 3611.7715 5541.7873 9.4477 -91260.2228 2492.6480 0.0000 0.0000 0.0000 -76997.2049 0.0000 -76997.2049 -76997.2049 0.0000 -4160.7983 -4161.6817 329585.6008 -4160.7983 -4161.6817 PRESSURE: 3541 -4323.07 -66.6069 -65.7728 -66.6069 -4344.42 26.5751 -65.7728 26.5751 -3823.09 GPRESSURE: 3541 -4318.64 -65.3842 -66.8643 -65.7416 -4345.73 25.5271 -66.5072 26.8203 -3819.78 ENERGY: 3541 2607.9853 3612.1889 5541.7487 9.4708 -91261.6151 2492.4350 0.0000 0.0000 0.0000 -76997.7864 0.0000 -76997.7864 -76997.7864 0.0000 -4163.5226 -4161.3828 329585.6008 -4163.5226 -4161.3828 PRESSURE: 3542 -4335.38 -65.4845 -65.9557 -65.4845 -4345.27 24.3842 -65.9557 24.3842 -3828.38 GPRESSURE: 3542 -4324.14 -63.7529 -66.7209 -64.1683 -4341.65 23.0283 -66.3075 25.309 -3816.97 ENERGY: 3542 2610.0311 3613.2505 5541.6834 9.5237 -91264.4495 2492.0487 0.0000 0.0000 0.0000 -76997.9121 0.0000 -76997.9121 -76997.9121 0.0000 -4169.6753 -4160.9183 329585.6008 -4169.6753 -4160.9183 PRESSURE: 3543 -4362.48 -63.284 -66.4127 -63.284 -4349.54 20.1103 -66.4127 20.1103 -3841.49 GPRESSURE: 3543 -4335.32 -60.5394 -66.3691 -61.1012 -4333.66 18.1995 -65.8678 22.442 -3811.71 ENERGY: 3543 2617.3352 3616.2817 5541.6006 9.6562 -91270.0695 2491.4370 0.0000 0.0000 0.0000 -76993.7587 0.0000 -76993.7587 -76993.7587 0.0000 -4184.5067 -4160.2279 329585.6008 -4184.5067 -4160.2279 LINE MINIMIZER BRACKET: DX 0.000708974 0.00141795 DU -0.125629 4.15333 DUDX -1167.99 867.165 4950.09 PRESSURE: 3544 -4330.19 -65.9214 -65.9057 -65.9214 -4344.78 25.2961 -65.9057 25.2961 -3826.14 GPRESSURE: 3544 -4321.87 -64.4013 -66.8135 -64.7927 -4343.31 24.0662 -66.4211 25.9362 -3818.18 ENERGY: 3544 2609.0520 3612.7731 5541.7086 9.5007 -91263.2892 2492.2026 0.0000 0.0000 0.0000 -76998.0523 0.0000 -76998.0523 -76998.0523 0.0000 -4167.0357 -4161.1182 329585.6008 -4167.0357 -4161.1182 LINE MINIMIZER BRACKET: DX 0.000414633 0.000294341 DU -0.265921 0.140292 DUDX -1167.99 21.9524 867.165 PRESSURE: 3545 -4329.45 -65.9857 -65.8952 -65.9857 -4344.73 25.4267 -65.8952 25.4267 -3825.83 GPRESSURE: 3545 -4321.54 -64.4949 -66.8221 -64.883 -4343.55 24.214 -66.4318 26.0268 -3818.35 ENERGY: 3545 2608.9288 3612.7100 5541.7123 9.4976 -91263.1237 2492.2250 0.0000 0.0000 0.0000 -76998.0499 0.0000 -76998.0499 -76998.0499 0.0000 -4166.6733 -4161.1449 329585.6008 -4166.6733 -4161.1449 LINE MINIMIZER BRACKET: DX 4.14633e-05 0.000294341 DU -0.00241597 0.140292 DUDX -97.0484 21.9524 867.165 PRESSURE: 3546 -4330.09 -65.932 -65.9064 -65.932 -4344.77 25.3145 -65.9064 25.3145 -3826.1 GPRESSURE: 3546 -4321.82 -64.4159 -66.8164 -64.8063 -4343.33 24.0873 -66.4243 25.9497 -3818.21 ENERGY: 3546 2609.0349 3612.7644 5541.7091 9.5002 -91263.2651 2492.2057 0.0000 0.0000 0.0000 -76998.0508 0.0000 -76998.0508 -76998.0508 0.0000 -4166.9842 -4161.1199 329585.6008 -4166.9842 -4161.1199 LINE MINIMIZER BRACKET: DX 5.67327e-06 0.000294341 DU -0.00152244 0.140292 DUDX 5.67124 21.9524 867.165 PRESSURE: 3547 -4330.19 -65.9214 -65.9057 -65.9214 -4344.78 25.2961 -65.9057 25.2961 -3826.14 GPRESSURE: 3547 -4321.87 -64.4013 -66.8135 -64.7927 -4343.31 24.0662 -66.4211 25.9362 -3818.18 ENERGY: 3547 2609.0520 3612.7731 5541.7086 9.5007 -91263.2892 2492.2026 0.0000 0.0000 0.0000 -76998.0523 0.0000 -76998.0523 -76998.0523 0.0000 -4167.0357 -4161.1182 329585.6008 -4167.0357 -4161.1182 LINE MINIMIZER REDUCING GRADIENT FROM 2686.76 TO 2.68676 PRESSURE: 3548 -4326.62 -66.7518 -69.569 -66.7518 -4350.07 27.3918 -69.569 27.3918 -3822.97 GPRESSURE: 3548 -4320.98 -65.602 -69.3675 -65.9242 -4347.84 26.7531 -69.3294 28.847 -3817.92 ENERGY: 3548 2608.5020 3612.9012 5541.6256 9.5036 -91263.3872 2491.4114 0.0000 0.0000 0.0000 -76999.4434 0.0000 -76999.4434 -76999.4434 0.0000 -4166.5546 -4162.2464 329585.6008 -4166.5546 -4162.2464 PRESSURE: 3549 -4323.85 -67.5127 -73.3022 -67.5127 -4356.13 29.4351 -73.3022 29.4351 -3820.67 GPRESSURE: 3549 -4320.26 -66.7358 -71.951 -66.9942 -4352.5 29.4194 -72.2787 31.7233 -3817.92 ENERGY: 3549 2608.9485 3613.2361 5541.5561 9.5243 -91263.5703 2490.6626 0.0000 0.0000 0.0000 -76999.6428 0.0000 -76999.6428 -76999.6428 0.0000 -4166.8829 -4163.5616 329585.6008 -4166.8829 -4163.5616 PRESSURE: 3550 -4320.47 -69.202 -80.7729 -69.202 -4370.28 33.4427 -80.7729 33.4427 -3817.99 GPRESSURE: 3550 -4319.14 -69.1826 -77.0129 -69.3258 -4361.9 34.7534 -78.0759 37.4738 -3818.06 TIMING: 3550 CPU: 1374.87, 0.383921/step Wall: 1374.87, 0.383921/step, 0.0479902 hours remaining, 2553.117188 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 2612.8351 3614.5255 5541.4571 9.6189 -91263.8639 2489.2930 0.0000 0.0000 0.0000 -76996.1343 0.0000 -76996.1343 -76996.1343 0.0000 -4169.5825 -4166.3687 329585.6008 -4169.5825 -4166.3687 LINE MINIMIZER BRACKET: DX 0.000774729 0.00154946 DU -0.199368 3.50842 DUDX -1049.38 589.04 3872.06 PRESSURE: 3551 -4324.76 -67.2324 -71.9662 -67.2324 -4353.95 28.7251 -71.9662 28.7251 -3821.42 GPRESSURE: 3551 -4320.53 -66.3224 -71.0201 -66.6063 -4350.87 28.4889 -71.2202 30.7209 -3817.94 ENERGY: 3551 2608.6800 3613.0961 5541.5788 9.5151 -91263.5246 2490.9184 0.0000 0.0000 0.0000 -76999.7363 0.0000 -76999.7363 -76999.7363 0.0000 -4166.7093 -4163.1146 329585.6008 -4166.7093 -4163.1146 LINE MINIMIZER BRACKET: DX 0.000505141 0.000269587 DU -0.292892 0.0935244 DUDX -1049.38 18.7818 589.04 PRESSURE: 3552 -4324.91 -67.1876 -71.7242 -67.1876 -4353.54 28.5909 -71.7242 28.5909 -3821.55 GPRESSURE: 3552 -4320.54 -66.2547 -70.8522 -66.5411 -4350.56 28.3128 -71.0294 30.5323 -3817.93 ENERGY: 3552 2608.6431 3613.0727 5541.5832 9.5136 -91263.4984 2490.9669 0.0000 0.0000 0.0000 -76999.7189 0.0000 -76999.7189 -76999.7189 0.0000 -4166.6656 -4163.0116 329585.6008 -4166.6656 -4163.0116 LINE MINIMIZER BRACKET: DX 5.05141e-05 0.000269587 DU -0.0173929 0.0935244 DUDX -88.0794 18.7818 589.04 PRESSURE: 3553 -4324.78 -67.2277 -71.9467 -67.2277 -4353.91 28.7096 -71.9467 28.7096 -3821.43 GPRESSURE: 3553 -4320.54 -66.3156 -71.008 -66.5997 -4350.84 28.4696 -71.2059 30.6997 -3817.94 ENERGY: 3553 2608.6761 3613.0937 5541.5792 9.5149 -91263.5239 2490.9232 0.0000 0.0000 0.0000 -76999.7367 0.0000 -76999.7367 -76999.7367 0.0000 -4166.7070 -4163.1064 329585.6008 -4166.7070 -4163.1064 LINE MINIMIZER BRACKET: DX 4.54627e-05 5.05141e-06 DU -0.0177686 0.000375657 DUDX -88.0794 8.10263 18.7818 PRESSURE: 3554 -4324.79 -67.2201 -71.9255 -67.2201 -4353.87 28.6969 -71.9255 28.6969 -3821.44 GPRESSURE: 3554 -4320.54 -66.3059 -70.993 -66.5903 -4350.81 28.453 -71.1892 30.6825 -3817.94 ENERGY: 3554 2608.6727 3613.0916 5541.5796 9.5148 -91263.5199 2490.9276 0.0000 0.0000 0.0000 -76999.7337 0.0000 -76999.7337 -76999.7337 0.0000 -4166.7011 -4163.0950 329585.6008 -4166.7011 -4163.0950 LINE MINIMIZER BRACKET: DX 4.54627e-06 5.05141e-06 DU -0.00298691 0.000375657 DUDX -1.51122 8.10263 18.7818 LINE MINIMIZER REDUCING GRADIENT FROM 3151.25 TO 3.15125 PRESSURE: 3555 -4322.86 -67.7828 -70.0819 -67.7828 -4347.84 26.5174 -70.0819 26.5174 -3818.87 GPRESSURE: 3555 -4323.38 -67.7516 -69.6661 -67.327 -4348.72 25.9848 -69.2671 28.4798 -3820.36 ENERGY: 3555 2607.1255 3612.7320 5541.5252 9.4971 -91262.4240 2490.3196 0.0000 0.0000 0.0000 -77001.2246 0.0000 -77001.2246 -77001.2246 0.0000 -4163.1877 -4164.1511 329585.6008 -4163.1877 -4164.1511 PRESSURE: 3556 -4321.77 -68.4418 -68.1641 -68.4418 -4342.57 24.3112 -68.1641 24.3112 -3817.05 GPRESSURE: 3556 -4326.37 -69.289 -68.2213 -68.1704 -4346.63 23.5087 -67.2284 26.2666 -3822.88 ENERGY: 3556 2606.6681 3612.6255 5541.4823 9.4962 -91261.3153 2489.7588 0.0000 0.0000 0.0000 -77001.2844 0.0000 -77001.2844 -77001.2844 0.0000 -4160.4606 -4165.2972 329585.6008 -4160.4606 -4165.2972 PRESSURE: 3557 -4322.28 -69.7973 -64.3954 -69.7973 -4334.82 19.7906 -64.3954 19.7906 -3815.75 GPRESSURE: 3557 -4332.98 -72.3948 -65.2552 -69.8817 -4343.13 18.5137 -63.0876 21.7909 -3828.26 ENERGY: 3557 2609.0266 3613.1730 5541.4313 9.5448 -91259.2754 2488.7809 0.0000 0.0000 0.0000 -76997.3188 0.0000 -76997.3188 -76997.3188 0.0000 -4157.6179 -4168.1231 329585.6008 -4157.6179 -4168.1231 LINE MINIMIZER BRACKET: DX 0.000702527 0.00140505 DU -0.0597946 3.96557 DUDX -1153.69 845.679 4855.62 PRESSURE: 3558 -4322.15 -68.1712 -69.027 -68.1712 -4344.87 25.3133 -69.027 25.3133 -3817.78 GPRESSURE: 3558 -4324.99 -68.6209 -68.8724 -67.8176 -4347.58 24.631 -68.1501 27.2693 -3821.72 ENERGY: 3558 2606.7408 3612.6425 5541.5004 9.4946 -91261.8187 2490.0077 0.0000 0.0000 0.0000 -77001.4328 0.0000 -77001.4328 -77001.4328 0.0000 -4161.5998 -4164.7618 329585.6008 -4161.5998 -4164.7618 LINE MINIMIZER BRACKET: DX 0.000383384 0.000319143 DU -0.208267 0.148472 DUDX -1153.69 -62.96 845.679 PRESSURE: 3559 -4322.09 -68.2051 -68.9357 -68.2051 -4344.64 25.2195 -68.9357 25.2195 -3817.69 GPRESSURE: 3559 -4325.11 -68.6953 -68.8031 -67.8595 -4347.49 24.5254 -68.0539 27.1748 -3821.83 ENERGY: 3559 2606.7234 3612.6385 5541.4984 9.4946 -91261.7645 2489.9824 0.0000 0.0000 0.0000 -77001.4273 0.0000 -77001.4273 -77001.4273 0.0000 -4161.4739 -4164.8101 329585.6008 -4161.4739 -4164.8101 LINE MINIMIZER BRACKET: DX 0.000383384 3.19143e-05 DU -0.208267 0.00553628 DUDX -1153.69 -62.96 27.8893 PRESSURE: 3560 -4322.15 -68.1743 -69.0164 -68.1743 -4344.84 25.2982 -69.0164 25.2982 -3817.77 GPRESSURE: 3560 -4325.01 -68.6293 -68.8648 -67.8223 -4347.57 24.6143 -68.1388 27.2541 -3821.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2606.7383 3612.6420 5541.5001 9.4945 -91261.8132 2490.0043 0.0000 0.0000 0.0000 -77001.4339 0.0000 -77001.4339 -77001.4339 0.0000 -4161.5850 -4164.7702 329585.6008 -4161.5850 -4164.7702 LINE MINIMIZER BRACKET: DX 4.24925e-06 2.76651e-05 DU -0.00110313 0.00663942 DUDX -62.96 -50.8701 27.8893 PRESSURE: 3561 -4322.14 -68.1829 -69.0063 -68.1829 -4344.82 25.2855 -69.0063 25.2855 -3817.75 GPRESSURE: 3561 -4325.01 -68.6414 -68.8572 -67.8313 -4347.56 24.6007 -68.1281 27.2412 -3821.74 ENERGY: 3561 2606.7367 3612.6416 5541.4999 9.4945 -91261.8050 2490.0021 0.0000 0.0000 0.0000 -77001.4300 0.0000 -77001.4300 -77001.4300 0.0000 -4161.5698 -4164.7703 329585.6008 -4161.5698 -4164.7703 LINE MINIMIZER BRACKET: DX 4.24925e-06 2.76651e-06 DU -0.00110313 0.00391352 DUDX -62.96 -50.8701 -42.9953 PRESSURE: 3562 -4322.15 -68.1743 -69.0164 -68.1743 -4344.84 25.2982 -69.0164 25.2982 -3817.77 GPRESSURE: 3562 -4325.01 -68.6293 -68.8648 -67.8223 -4347.57 24.6143 -68.1388 27.2541 -3821.74 ENERGY: 3562 2606.7383 3612.6420 5541.5001 9.4945 -91261.8132 2490.0043 0.0000 0.0000 0.0000 -77001.4339 0.0000 -77001.4339 -77001.4339 0.0000 -4161.5850 -4164.7702 329585.6008 -4161.5850 -4164.7702 LINE MINIMIZER REDUCING GRADIENT FROM 3258.81 TO 3.25881 PRESSURE: 3563 -4321.12 -66.4963 -69.2121 -66.4963 -4344.26 24.6093 -69.2121 24.6093 -3818.47 GPRESSURE: 3563 -4322.01 -67.2465 -70.3379 -66.1354 -4348.03 23.6265 -68.1225 26.2423 -3818.99 ENERGY: 3563 2606.4647 3612.5130 5541.4585 9.4616 -91262.0562 2489.2629 0.0000 0.0000 0.0000 -77002.8954 0.0000 -77002.8954 -77002.8954 0.0000 -4161.2814 -4163.0087 329585.6008 -4161.2814 -4163.0087 PRESSURE: 3564 -4320.9 -64.9186 -69.409 -64.9186 -4344.53 23.8596 -69.409 23.8596 -3819.94 GPRESSURE: 3564 -4319.08 -65.9656 -71.775 -64.548 -4348.6 22.5986 -68.0762 25.1909 -3816.31 ENERGY: 3564 2607.4452 3612.6548 5541.4285 9.4358 -91262.2792 2488.5729 0.0000 0.0000 0.0000 -77002.7421 0.0000 -77002.7421 -77002.7421 0.0000 -4161.7899 -4161.3308 329585.6008 -4161.7899 -4161.3308 LINE MINIMIZER BRACKET: DX 0.000689287 0.000689287 DU -1.46147 0.153348 DUDX -3258.81 -970.072 1320.73 PRESSURE: 3565 -4320.93 -65.8438 -69.2587 -65.8438 -4344.28 24.2629 -69.2587 24.2629 -3818.95 GPRESSURE: 3565 -4320.8 -66.7119 -70.8918 -65.4777 -4348.26 23.1653 -68.0741 25.7743 -3817.87 ENERGY: 3565 2606.7121 3612.5380 5541.4449 9.4503 -91262.1461 2488.9760 0.0000 0.0000 0.0000 -77003.0248 0.0000 -77003.0248 -77003.0248 0.0000 -4161.3865 -4162.3114 329585.6008 -4161.3865 -4162.3114 LINE MINIMIZER BRACKET: DX 0.000280349 0.000408938 DU -0.129349 0.282696 DUDX -970.072 -38.5816 1320.73 PRESSURE: 3566 -4320.9 -65.7603 -69.2922 -65.7603 -4344.26 24.2388 -69.2922 24.2388 -3819 GPRESSURE: 3566 -4320.62 -66.6461 -70.9988 -65.3928 -4348.27 23.1247 -68.0934 25.7333 -3817.67 ENERGY: 3566 2606.7656 3612.5454 5541.4431 9.4487 -91262.1368 2488.9349 0.0000 0.0000 0.0000 -77002.9992 0.0000 -77002.9992 -77002.9992 0.0000 -4161.3871 -4162.1855 329585.6008 -4161.3871 -4162.1855 LINE MINIMIZER BRACKET: DX 0.000280349 4.08938e-05 DU -0.129349 0.0256041 DUDX -970.072 -38.5816 97.3321 PRESSURE: 3567 -4320.92 -65.8373 -69.259 -65.8373 -4344.28 24.2614 -69.259 24.2614 -3818.96 GPRESSURE: 3567 -4320.78 -66.7073 -70.8993 -65.471 -4348.26 23.1621 -68.0731 25.7708 -3817.85 ENERGY: 3567 2606.7173 3612.5387 5541.4447 9.4501 -91262.1454 2488.9719 0.0000 0.0000 0.0000 -77003.0227 0.0000 -77003.0227 -77003.0227 0.0000 -4161.3867 -4162.2992 329585.6008 -4161.3867 -4162.2992 LINE MINIMIZER BRACKET: DX 0.000280349 4.08938e-06 DU -0.129349 0.00205348 DUDX -970.072 -38.5816 -24.9909 PRESSURE: 3568 -4320.93 -65.8438 -69.2587 -65.8438 -4344.28 24.2629 -69.2587 24.2629 -3818.95 GPRESSURE: 3568 -4320.8 -66.7119 -70.8918 -65.4777 -4348.26 23.1653 -68.0741 25.7743 -3817.87 ENERGY: 3568 2606.7121 3612.5380 5541.4449 9.4503 -91262.1461 2488.9760 0.0000 0.0000 0.0000 -77003.0248 0.0000 -77003.0248 -77003.0248 0.0000 -4161.3865 -4162.3114 329585.6008 -4161.3865 -4162.3114 LINE MINIMIZER REDUCING GRADIENT FROM 2568.17 TO 2.56817 PRESSURE: 3569 -4323.63 -67.1684 -69.3943 -67.1684 -4346.35 25.3489 -69.3943 25.3489 -3820.7 GPRESSURE: 3569 -4321.72 -67.9475 -71.3365 -66.8855 -4348.68 24.5953 -67.9595 26.8459 -3817.59 ENERGY: 3569 2607.1462 3612.5134 5541.4069 9.4356 -91263.0019 2488.6661 0.0000 0.0000 0.0000 -77003.8338 0.0000 -77003.8338 -77003.8338 0.0000 -4163.5619 -4162.6646 329585.6008 -4163.5619 -4162.6646 PRESSURE: 3570 -4326.5 -68.4648 -69.518 -68.4648 -4348.74 26.4787 -69.518 26.4787 -3822.66 GPRESSURE: 3570 -4322.66 -69.1597 -71.757 -68.2691 -4349.27 26.0737 -67.8264 27.9595 -3817.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2607.7986 3612.5439 5541.3713 9.4241 -91263.9149 2488.3657 0.0000 0.0000 0.0000 -77004.4113 0.0000 -77004.4113 -77004.4113 0.0000 -4165.9668 -4163.1039 329585.6008 -4165.9668 -4163.1039 PRESSURE: 3571 -4332.71 -71.065 -69.6952 -71.065 -4353.81 28.7155 -69.6952 28.7155 -3826.99 GPRESSURE: 3571 -4324.57 -71.5869 -72.5137 -71.0513 -4350.27 29.0172 -67.4722 30.1812 -3817 ENERGY: 3571 2609.7590 3612.7705 5541.3075 9.4109 -91265.6597 2487.7941 0.0000 0.0000 0.0000 -77004.6178 0.0000 -77004.6178 -77004.6178 0.0000 -4171.1676 -4163.9502 329585.6008 -4171.1676 -4163.9502 PRESSURE: 3572 -4347.13 -76.3369 -70.1321 -76.3369 -4366.14 33.0183 -70.1321 33.0183 -3837.65 GPRESSURE: 3572 -4328.68 -76.522 -74.0074 -76.7177 -4352.74 34.7679 -66.7673 34.4765 -3816.57 ENERGY: 3572 2616.3058 3613.8856 5541.2092 9.4239 -91269.2562 2486.7686 0.0000 0.0000 0.0000 -77001.6631 0.0000 -77001.6631 -77001.6631 0.0000 -4183.6389 -4165.9986 329585.6008 -4183.6389 -4165.9986 LINE MINIMIZER BRACKET: DX 0.000761512 0.00152302 DU -0.20654 2.95474 DUDX -1073.34 423.108 3424.53 PRESSURE: 3573 -4330.75 -70.2726 -69.6122 -70.2726 -4352.17 28.0368 -69.6122 28.0368 -3825.63 GPRESSURE: 3573 -4323.99 -70.8477 -72.2588 -70.1994 -4349.93 28.1226 -67.5527 29.5036 -3817.14 ENERGY: 3573 2609.0691 3612.6781 5541.3259 9.4136 -91265.1303 2487.9641 0.0000 0.0000 0.0000 -77004.6796 0.0000 -77004.6796 -77004.6796 0.0000 -4169.5169 -4163.6868 329585.6008 -4169.5169 -4163.6868 LINE MINIMIZER BRACKET: DX 0.000529489 0.000232023 DU -0.268302 0.0617617 DUDX -1073.34 -33.0779 423.108 PRESSURE: 3574 -4330.95 -70.3545 -69.6175 -70.3545 -4352.33 28.1071 -69.6175 28.1071 -3825.78 GPRESSURE: 3574 -4324.05 -70.9246 -72.281 -70.2869 -4349.97 28.2143 -67.5425 29.5753 -3817.13 ENERGY: 3574 2609.1344 3612.6864 5541.3240 9.4132 -91265.1874 2487.9469 0.0000 0.0000 0.0000 -77004.6824 0.0000 -77004.6824 -77004.6824 0.0000 -4169.6841 -4163.7177 329585.6008 -4169.6841 -4163.7177 LINE MINIMIZER BRACKET: DX 2.32023e-05 0.000208821 DU -0.00281768 0.0645794 DUDX -33.0779 12.4731 423.108 PRESSURE: 3575 -4330.92 -70.3462 -69.6142 -70.3462 -4352.3 28.0986 -69.6142 28.0986 -3825.76 GPRESSURE: 3575 -4324.04 -70.9166 -72.2761 -70.278 -4349.96 28.2037 -67.5404 29.5662 -3817.13 ENERGY: 3575 2609.1279 3612.6856 5541.3242 9.4133 -91265.1764 2487.9487 0.0000 0.0000 0.0000 -77004.6768 0.0000 -77004.6768 -77004.6768 0.0000 -4169.6612 -4163.7085 329585.6008 -4169.6612 -4163.7085 LINE MINIMIZER BRACKET: DX 2.32023e-06 0.000208821 DU -0.00556303 0.0645794 DUDX 7.90699 12.4731 423.108 PRESSURE: 3576 -4330.95 -70.3545 -69.6175 -70.3545 -4352.33 28.1071 -69.6175 28.1071 -3825.78 GPRESSURE: 3576 -4324.05 -70.9246 -72.281 -70.2869 -4349.97 28.2143 -67.5425 29.5753 -3817.13 ENERGY: 3576 2609.1344 3612.6864 5541.3240 9.4132 -91265.1874 2487.9469 0.0000 0.0000 0.0000 -77004.6824 0.0000 -77004.6824 -77004.6824 0.0000 -4169.6841 -4163.7177 329585.6008 -4169.6841 -4163.7177 LINE MINIMIZER REDUCING GRADIENT FROM 3194.26 TO 3.19426 PRESSURE: 3577 -4328.93 -68.9337 -71.0904 -68.9337 -4351.52 26.4388 -71.0904 26.4388 -3824.91 GPRESSURE: 3577 -4323.2 -69.6182 -73.0769 -68.7865 -4349.84 26.0081 -68.3695 27.1015 -3819.84 ENERGY: 3577 2608.9436 3612.2594 5541.2270 9.4015 -91265.1051 2487.1213 0.0000 0.0000 0.0000 -77006.1523 0.0000 -77006.1523 -77006.1523 0.0000 -4168.4540 -4164.2917 329585.6008 -4168.4540 -4164.2917 PRESSURE: 3578 -4327.78 -67.5414 -72.5299 -67.5414 -4351.49 24.8575 -72.5299 24.8575 -3824.71 GPRESSURE: 3578 -4322.49 -68.34 -73.8012 -67.3168 -4349.79 23.9012 -69.1285 24.7293 -3822.54 ENERGY: 3578 2609.7199 3612.0656 5541.1424 9.4085 -91265.0163 2486.3447 0.0000 0.0000 0.0000 -77006.3352 0.0000 -77006.3352 -77006.3352 0.0000 -4167.9943 -4164.9379 329585.6008 -4167.9943 -4164.9379 PRESSURE: 3579 -4328.26 -64.7955 -75.5236 -64.7955 -4354 21.5815 -75.5236 21.5815 -3826.87 GPRESSURE: 3579 -4321.71 -65.7866 -75.2321 -64.3822 -4350.13 19.607 -70.642 19.911 -3828.49 ENERGY: 3579 2614.1822 3612.3770 5541.0105 9.4786 -91265.0964 2484.9416 0.0000 0.0000 0.0000 -77003.1065 0.0000 -77003.1065 -77003.1065 0.0000 -4169.7090 -4166.7752 329585.6008 -4169.7090 -4166.7752 LINE MINIMIZER BRACKET: DX 0.000663421 0.00132684 DU -0.182939 3.22869 DUDX -1301 594.887 4401.88 PRESSURE: 3580 -4328.03 -68.0273 -72.033 -68.0273 -4351.36 25.401 -72.033 25.401 -3824.69 GPRESSURE: 3580 -4322.67 -68.7881 -73.5539 -67.8303 -4349.74 24.6225 -68.8658 25.5417 -3821.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2609.3458 3612.1056 5541.1699 9.4040 -91265.0157 2486.6045 0.0000 0.0000 0.0000 -77006.3859 0.0000 -77006.3859 -77006.3859 0.0000 -4168.0276 -4164.6723 329585.6008 -4168.0276 -4164.6723 LINE MINIMIZER BRACKET: DX 0.000436771 0.00022665 DU -0.233591 0.0506519 DUDX -1301 -53.1684 594.887 PRESSURE: 3581 -4328 -67.9834 -72.0875 -67.9834 -4351.35 25.3615 -72.0875 25.3615 -3824.69 GPRESSURE: 3581 -4322.65 -68.748 -73.5845 -67.7836 -4349.73 24.5649 -68.8971 25.4764 -3821.69 ENERGY: 3581 2609.3781 3612.1003 5541.1671 9.4044 -91265.0091 2486.5783 0.0000 0.0000 0.0000 -77006.3809 0.0000 -77006.3809 -77006.3809 0.0000 -4168.0123 -4164.6905 329585.6008 -4168.0123 -4164.6905 LINE MINIMIZER BRACKET: DX 0.000436771 2.2665e-05 DU -0.233591 0.00499498 DUDX -1301 -53.1684 11.6192 PRESSURE: 3582 -4328.03 -68.0225 -72.0376 -68.0225 -4351.36 25.3967 -72.0376 25.3967 -3824.69 GPRESSURE: 3582 -4322.67 -68.7836 -73.5561 -67.8251 -4349.74 24.6164 -68.8679 25.5349 -3821.61 ENERGY: 3582 2609.3490 3612.1050 5541.1696 9.4041 -91265.0145 2486.6019 0.0000 0.0000 0.0000 -77006.3849 0.0000 -77006.3849 -77006.3849 0.0000 -4168.0253 -4164.6735 329585.6008 -4168.0253 -4164.6735 LINE MINIMIZER BRACKET: DX 0.000436771 2.2665e-06 DU -0.233591 0.000982081 DUDX -1301 -53.1684 -46.6913 PRESSURE: 3583 -4328.03 -68.0273 -72.033 -68.0273 -4351.36 25.401 -72.033 25.401 -3824.69 GPRESSURE: 3583 -4322.67 -68.7881 -73.5539 -67.8303 -4349.74 24.6225 -68.8658 25.5417 -3821.6 ENERGY: 3583 2609.3458 3612.1056 5541.1699 9.4040 -91265.0157 2486.6045 0.0000 0.0000 0.0000 -77006.3859 0.0000 -77006.3859 -77006.3859 0.0000 -4168.0276 -4164.6723 329585.6008 -4168.0276 -4164.6723 LINE MINIMIZER REDUCING GRADIENT FROM 2849.31 TO 2.84931 PRESSURE: 3584 -4328.71 -69.7887 -69.5952 -69.7887 -4349.26 26.2474 -69.5952 26.2474 -3821.92 GPRESSURE: 3584 -4328.36 -70.977 -71.9435 -69.8854 -4352.09 25.0774 -67.3531 26.2487 -3821.92 ENERGY: 3584 2607.9058 3611.4643 5541.1044 9.3717 -91263.6968 2485.9412 0.0000 0.0000 0.0000 -77007.9095 0.0000 -77007.9095 -77007.9095 0.0000 -4166.6293 -4167.4571 329585.6008 -4166.6293 -4167.4571 PRESSURE: 3585 -4330.05 -71.5153 -67.2425 -71.5153 -4347.73 27.0339 -67.2425 27.0339 -3819.89 GPRESSURE: 3585 -4334.09 -73.129 -70.3753 -71.9018 -4354.39 25.4872 -65.8899 26.9101 -3822.42 ENERGY: 3585 2607.3121 3611.0180 5541.0477 9.3472 -91262.3712 2485.3230 0.0000 0.0000 0.0000 -77008.3231 0.0000 -77008.3231 -77008.3231 0.0000 -4165.8909 -4170.2999 329585.6008 -4165.8909 -4170.2999 PRESSURE: 3586 -4334.8 -75.1691 -62.5873 -75.1691 -4346.8 28.6677 -62.5873 28.6677 -3817.71 GPRESSURE: 3586 -4345.74 -77.6161 -67.1747 -76.1412 -4359.29 26.4038 -62.9109 28.3196 -3823.55 ENERGY: 3586 2608.6687 3610.7110 5540.9606 9.3219 -91259.7378 2484.2248 0.0000 0.0000 0.0000 -77005.8507 0.0000 -77005.8507 -77005.8507 0.0000 -4166.4363 -4176.1928 329585.6008 -4166.4363 -4176.1928 LINE MINIMIZER BRACKET: DX 0.000703986 0.00140797 DU -0.41367 2.4724 DUDX -1318.11 215.179 3293.01 PRESSURE: 3587 -4329.84 -71.2808 -67.5489 -71.2808 -4347.89 26.9243 -67.5489 26.9243 -3820.11 GPRESSURE: 3587 -4333.33 -72.8375 -70.5789 -71.6284 -4354.08 25.4278 -66.0793 26.8167 -3822.33 ENERGY: 3587 2607.3425 3611.0665 5541.0548 9.3500 -91262.5467 2485.4032 0.0000 0.0000 0.0000 -77008.3296 0.0000 -77008.3296 -77008.3296 0.0000 -4165.9486 -4169.9122 329585.6008 -4165.9486 -4169.9122 LINE MINIMIZER BRACKET: DX 0.000609638 9.43479e-05 DU -0.420153 0.00648326 DUDX -1318.11 9.54209 215.179 PRESSURE: 3588 -4329.7 -71.1261 -67.7446 -71.1261 -4348 26.8514 -67.7446 26.8514 -3820.26 GPRESSURE: 3588 -4332.82 -72.6463 -70.707 -71.4484 -4353.87 25.3876 -66.1977 26.7538 -3822.28 ENERGY: 3588 2607.3703 3611.0997 5541.0595 9.3519 -91262.6541 2485.4555 0.0000 0.0000 0.0000 -77008.3172 0.0000 -77008.3172 -77008.3172 0.0000 -4165.9851 -4169.6552 329585.6008 -4165.9851 -4169.6552 LINE MINIMIZER BRACKET: DX 6.09638e-05 9.43479e-05 DU -0.0123853 0.00648326 DUDX -123.394 9.54209 215.179 PRESSURE: 3589 -4329.83 -71.2644 -67.574 -71.2644 -4347.9 26.9217 -67.574 26.9217 -3820.13 GPRESSURE: 3589 -4333.28 -72.8172 -70.5974 -71.6097 -4354.05 25.4281 -66.0967 26.815 -3822.34 ENERGY: 3589 2607.3450 3611.0698 5541.0553 9.3502 -91262.5591 2485.4084 0.0000 0.0000 0.0000 -77008.3304 0.0000 -77008.3304 -77008.3304 0.0000 -4165.9539 -4169.8884 329585.6008 -4165.9539 -4169.8884 LINE MINIMIZER BRACKET: DX 5.48674e-05 6.09638e-06 DU -0.0131405 0.00075518 DUDX -123.394 -3.73788 9.54209 PRESSURE: 3590 -4329.83 -71.266 -67.572 -71.266 -4347.9 26.9224 -67.572 26.9224 -3820.13 GPRESSURE: 3590 -4333.28 -72.8191 -70.596 -71.6115 -4354.05 25.4285 -66.0954 26.8156 -3822.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2607.3448 3611.0694 5541.0552 9.3502 -91262.5579 2485.4079 0.0000 0.0000 0.0000 -77008.3304 0.0000 -77008.3304 -77008.3304 0.0000 -4165.9534 -4169.8909 329585.6008 -4165.9534 -4169.8909 LINE MINIMIZER BRACKET: DX 5.48674e-05 6.09638e-07 DU -0.0131405 4.32551e-06 DUDX -123.394 -3.73788 -2.40929 PRESSURE: 3591 -4329.83 -71.2644 -67.574 -71.2644 -4347.9 26.9217 -67.574 26.9217 -3820.13 GPRESSURE: 3591 -4333.28 -72.8172 -70.5974 -71.6097 -4354.05 25.4281 -66.0967 26.815 -3822.34 ENERGY: 3591 2607.3450 3611.0698 5541.0553 9.3502 -91262.5591 2485.4084 0.0000 0.0000 0.0000 -77008.3304 0.0000 -77008.3304 -77008.3304 0.0000 -4165.9539 -4169.8884 329585.6008 -4165.9539 -4169.8884 LINE MINIMIZER REDUCING GRADIENT FROM 3493.46 TO 3.49346 PRESSURE: 3592 -4329.2 -67.6511 -70.0343 -67.6511 -4349.77 25.7986 -70.0343 25.7986 -3820.33 GPRESSURE: 3592 -4331.44 -68.8644 -73.9168 -67.6608 -4354.68 25.0045 -69.0692 26.2164 -3818.77 ENERGY: 3592 2607.0321 3610.8526 5540.9643 9.3680 -91262.6871 2484.6228 0.0000 0.0000 0.0000 -77009.8474 0.0000 -77009.8474 -77009.8474 0.0000 -4166.4319 -4168.2992 329585.6008 -4166.4319 -4168.2992 PRESSURE: 3593 -4329.42 -63.979 -72.4657 -63.979 -4352.34 24.6385 -72.4657 24.6385 -3821.42 GPRESSURE: 3593 -4329.71 -64.8526 -77.1518 -63.6535 -4355.3 24.566 -71.9575 25.5965 -3815.4 ENERGY: 3593 2607.7382 3610.8628 5540.8873 9.4006 -91262.8240 2483.8911 0.0000 0.0000 0.0000 -77010.0441 0.0000 -77010.0441 -77010.0441 0.0000 -4167.7302 -4166.8045 329585.6008 -4167.7302 -4166.8045 PRESSURE: 3594 -4332.59 -56.8825 -77.4661 -56.8825 -4360.22 22.3465 -77.4661 22.3465 -3826.07 GPRESSURE: 3594 -4326.66 -57.0389 -83.5854 -55.8547 -4357.1 23.783 -77.7224 24.4541 -3809.02 ENERGY: 3594 2612.2175 3611.5649 5540.7754 9.5100 -91263.2740 2482.5952 0.0000 0.0000 0.0000 -77006.6111 0.0000 -77006.6111 -77006.6111 0.0000 -4172.9584 -4164.2594 329585.6008 -4172.9584 -4164.2594 LINE MINIMIZER BRACKET: DX 0.00062131 0.00124262 DU -0.19669 3.433 DUDX -1406.78 684.344 4887.71 PRESSURE: 3595 -4329.23 -65.2269 -71.6475 -65.2269 -4351.42 25.0266 -71.6475 25.0266 -3820.9 GPRESSURE: 3595 -4330.27 -66.2198 -76.0653 -65.0155 -4355.13 24.7033 -70.9891 25.7967 -3816.48 ENERGY: 3595 2607.3821 3610.8337 5540.9120 9.3878 -91262.7679 2484.1351 0.0000 0.0000 0.0000 -77010.1172 0.0000 -77010.1172 -77010.1172 0.0000 -4167.1844 -4167.2959 329585.6008 -4167.1844 -4167.2959 LINE MINIMIZER BRACKET: DX 0.00040891 0.0002124 DU -0.269826 0.0731367 DUDX -1406.78 -31.137 684.344 PRESSURE: 3596 -4329.27 -65.1007 -71.7436 -65.1007 -4351.51 24.9861 -71.7436 24.9861 -3820.96 GPRESSURE: 3596 -4330.24 -66.0819 -76.1882 -64.8785 -4355.15 24.6876 -71.1011 25.7748 -3816.38 ENERGY: 3596 2607.4123 3610.8354 5540.9095 9.3890 -91262.7847 2484.1104 0.0000 0.0000 0.0000 -77010.1281 0.0000 -77010.1281 -77010.1281 0.0000 -4167.2478 -4167.2592 329585.6008 -4167.2478 -4167.2592 LINE MINIMIZER BRACKET: DX 2.124e-05 0.00019116 DU -0.0108659 0.0840026 DUDX -31.137 40.4026 684.344 PRESSURE: 3597 -4329.27 -65.1092 -71.7351 -65.1092 -4351.5 24.9901 -71.7351 24.9901 -3820.96 GPRESSURE: 3597 -4330.24 -66.0917 -76.1772 -64.8878 -4355.15 24.6891 -71.0909 25.777 -3816.4 ENERGY: 3597 2607.4093 3610.8352 5540.9097 9.3889 -91262.7833 2484.1128 0.0000 0.0000 0.0000 -77010.1273 0.0000 -77010.1273 -77010.1273 0.0000 -4167.2417 -4167.2632 329585.6008 -4167.2417 -4167.2632 LINE MINIMIZER BRACKET: DX 2.124e-06 0.00019116 DU -0.000747472 0.0840026 DUDX 33.2488 40.4026 684.344 PRESSURE: 3598 -4329.27 -65.1007 -71.7436 -65.1007 -4351.51 24.9861 -71.7436 24.9861 -3820.96 GPRESSURE: 3598 -4330.24 -66.0819 -76.1882 -64.8785 -4355.15 24.6876 -71.1011 25.7748 -3816.38 ENERGY: 3598 2607.4123 3610.8354 5540.9095 9.3890 -91262.7847 2484.1104 0.0000 0.0000 0.0000 -77010.1281 0.0000 -77010.1281 -77010.1281 0.0000 -4167.2478 -4167.2592 329585.6008 -4167.2478 -4167.2592 LINE MINIMIZER REDUCING GRADIENT FROM 3394.51 TO 3.39451 PRESSURE: 3599 -4342.58 -68.9941 -71.1523 -68.9941 -4360.81 25.2126 -71.1523 25.2126 -3825.94 GPRESSURE: 3599 -4337.56 -68.4468 -74.9981 -67.4328 -4358.55 25.1982 -69.6019 26.4195 -3819.94 ENERGY: 3599 2608.6053 3611.3441 5540.8289 9.4380 -91265.2676 2483.3954 0.0000 0.0000 0.0000 -77011.6558 0.0000 -77011.6558 -77011.6558 0.0000 -4176.4427 -4172.0172 329585.6008 -4176.4427 -4172.0172 PRESSURE: 3600 -4356.88 -72.9577 -70.7108 -72.9577 -4371.01 25.4524 -70.7108 25.4524 -3831.57 GPRESSURE: 3600 -4345.1 -70.876 -73.9003 -70.0478 -4362.14 25.7411 -68.2137 27.0979 -3823.46 TIMING: 3600 CPU: 1394.06, 0.383818/step Wall: 1394.06, 0.383818/step, 0.0426465 hours remaining, 2553.117188 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 2610.7238 3612.0664 5540.7660 9.5054 -91267.8048 2482.7325 0.0000 0.0000 0.0000 -77012.0106 0.0000 -77012.0106 -77012.0106 0.0000 -4186.4849 -4176.9029 329585.6008 -4186.4849 -4176.9029 PRESSURE: 3601 -4387.78 -81.058 -69.7333 -81.058 -4393.57 25.8382 -69.7333 25.8382 -3845.2 GPRESSURE: 3601 -4360.2 -75.858 -71.4644 -75.4074 -4369.33 26.8021 -65.1988 28.4278 -3830.85 ENERGY: 3601 2617.7455 3614.1530 5540.6934 9.6952 -91272.8268 2481.5703 0.0000 0.0000 0.0000 -77008.9694 0.0000 -77008.9694 -77008.9694 0.0000 -4208.8517 -4186.7970 329585.6008 -4208.8517 -4186.7970 LINE MINIMIZER BRACKET: DX 0.000622634 0.00124527 DU -0.354729 3.04115 DUDX -1481.78 435.441 4294.26 PRESSURE: 3602 -4353.73 -72.0952 -70.8166 -72.0952 -4368.77 25.3878 -70.8166 25.3878 -3830.32 GPRESSURE: 3602 -4343.49 -70.3472 -74.1543 -69.4778 -4361.39 25.6089 -68.5291 26.9356 -3822.74 ENERGY: 3602 2610.1864 3611.8918 5540.7781 9.4893 -91267.2804 2482.8716 0.0000 0.0000 0.0000 -77012.0631 0.0000 -77012.0631 -77012.0631 0.0000 -4184.2728 -4175.8701 329585.6008 -4184.2728 -4175.8701 LINE MINIMIZER BRACKET: DX 0.00048777 0.000134864 DU -0.407313 0.0525844 DUDX -1481.78 19.6468 435.441 PRESSURE: 3603 -4352.61 -71.7714 -70.8571 -71.7714 -4367.97 25.3782 -70.8571 25.3782 -3829.87 GPRESSURE: 3603 -4342.91 -70.1441 -74.248 -69.2597 -4361.12 25.5757 -68.6448 26.8909 -3822.46 ENERGY: 3603 2610.0027 3611.8312 5540.7827 9.4836 -91267.0925 2482.9225 0.0000 0.0000 0.0000 -77012.0698 0.0000 -77012.0698 -77012.0698 0.0000 -4183.4839 -4175.4987 329585.6008 -4183.4839 -4175.4987 LINE MINIMIZER BRACKET: DX 0.000438993 4.8777e-05 DU -0.41394 0.00662665 DUDX -1481.78 -130.668 19.6468 PRESSURE: 3604 -4352.88 -71.8452 -70.8491 -71.8452 -4368.16 25.3745 -70.8491 25.3745 -3829.99 GPRESSURE: 3604 -4343.05 -70.1882 -74.2276 -69.3074 -4361.18 25.578 -68.6183 26.8954 -3822.54 ENERGY: 3604 2610.0472 3611.8459 5540.7816 9.4850 -91267.1394 2482.9100 0.0000 0.0000 0.0000 -77012.0697 0.0000 -77012.0697 -77012.0697 0.0000 -4183.6779 -4175.5909 329585.6008 -4183.6779 -4175.5909 LINE MINIMIZER BRACKET: DX 0.000438993 1.19569e-05 DU -0.41394 3.71928e-05 DUDX -1481.78 -130.668 -93.8802 PRESSURE: 3605 -4352.61 -71.7714 -70.8571 -71.7714 -4367.97 25.3782 -70.8571 25.3782 -3829.87 GPRESSURE: 3605 -4342.91 -70.1441 -74.248 -69.2597 -4361.12 25.5757 -68.6448 26.8909 -3822.46 ENERGY: 3605 2610.0027 3611.8312 5540.7827 9.4836 -91267.0925 2482.9225 0.0000 0.0000 0.0000 -77012.0698 0.0000 -77012.0698 -77012.0698 0.0000 -4183.4839 -4175.4987 329585.6008 -4183.4839 -4175.4987 LINE MINIMIZER REDUCING GRADIENT FROM 2816.97 TO 2.81697 PRESSURE: 3606 -4349.85 -68.7753 -70.8947 -68.7753 -4367.71 23.3996 -70.8947 23.3996 -3823.54 GPRESSURE: 3606 -4340.54 -66.7264 -73.4313 -66.4129 -4362.08 22.5017 -67.845 24.4302 -3820.66 ENERGY: 3606 2609.1537 3612.0202 5540.7022 9.4583 -91266.8359 2482.1410 0.0000 0.0000 0.0000 -77013.3605 0.0000 -77013.3605 -77013.3605 0.0000 -4180.3675 -4174.4258 329585.6008 -4180.3675 -4174.4258 PRESSURE: 3607 -4347.85 -65.8733 -70.9458 -65.8733 -4368.15 21.4635 -70.9458 21.4635 -3817.93 GPRESSURE: 3607 -4338.32 -63.3955 -72.5784 -63.6567 -4363.18 19.4889 -67.0065 22.0245 -3819.02 ENERGY: 3607 2609.2149 3612.4157 5540.6297 9.4460 -91266.6518 2481.4029 0.0000 0.0000 0.0000 -77013.5426 0.0000 -77013.5426 -77013.5426 0.0000 -4177.9755 -4173.5099 329585.6008 -4177.9755 -4173.5099 PRESSURE: 3608 -4345.95 -60.0558 -71.1074 -60.0558 -4371.08 17.6745 -71.1074 17.6745 -3808.78 GPRESSURE: 3608 -4334.18 -56.7105 -70.7656 -58.1119 -4365.73 13.5964 -65.2512 17.3502 -3816.21 ENERGY: 3608 2612.0725 3613.8259 5540.5092 9.4609 -91266.4229 2480.0623 0.0000 0.0000 0.0000 -77010.4921 0.0000 -77010.4921 -77010.4921 0.0000 -4175.2684 -4172.0395 329585.6008 -4175.2684 -4172.0395 LINE MINIMIZER BRACKET: DX 0.000689585 0.00137917 DU -0.182099 3.05055 DUDX -1150.18 519.118 3870.96 PRESSURE: 3609 -4348.43 -66.8298 -70.916 -66.8298 -4367.94 22.096 -70.916 22.096 -3819.73 GPRESSURE: 3609 -4339.04 -64.4957 -72.8552 -64.5657 -4362.81 20.4779 -67.2773 22.8079 -3819.57 ENERGY: 3609 2609.0937 3612.2618 5540.6528 9.4486 -91266.7149 2481.6426 0.0000 0.0000 0.0000 -77013.6154 0.0000 -77013.6154 -77013.6154 0.0000 -4178.7000 -4173.8098 329585.6008 -4178.7000 -4173.8098 LINE MINIMIZER BRACKET: DX 0.000461047 0.000228538 DU -0.254872 0.0727737 DUDX -1150.18 -34.5238 519.118 PRESSURE: 3610 -4348.37 -66.7391 -70.9168 -66.7391 -4367.94 22.0338 -70.9168 22.0338 -3819.57 GPRESSURE: 3610 -4338.97 -64.3915 -72.8256 -64.4796 -4362.84 20.3789 -67.2486 22.7309 -3819.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2609.1013 3612.2762 5540.6505 9.4483 -91266.7103 2481.6185 0.0000 0.0000 0.0000 -77013.6156 0.0000 -77013.6156 -77013.6156 0.0000 -4178.6263 -4173.7816 329585.6008 -4178.6263 -4173.7816 LINE MINIMIZER BRACKET: DX 2.28538e-05 0.000205684 DU -0.000194445 0.0729681 DUDX -34.5238 20.8017 519.118 PRESSURE: 3611 -4348.39 -66.7712 -70.9184 -66.7712 -4367.94 22.0557 -70.9184 22.0557 -3819.62 GPRESSURE: 3611 -4339 -64.4285 -72.8378 -64.5099 -4362.83 20.4141 -67.2609 22.7583 -3819.54 ENERGY: 3611 2609.0985 3612.2710 5540.6513 9.4484 -91266.7117 2481.6270 0.0000 0.0000 0.0000 -77013.6154 0.0000 -77013.6154 -77013.6154 0.0000 -4178.6521 -4173.7911 329585.6008 -4178.6521 -4173.7911 LINE MINIMIZER BRACKET: DX 8.10984e-06 0.000205684 DU -0.000154807 0.0729681 DUDX 1.15771 20.8017 519.118 PRESSURE: 3612 -4348.37 -66.7391 -70.9168 -66.7391 -4367.94 22.0338 -70.9168 22.0338 -3819.57 GPRESSURE: 3612 -4338.97 -64.3915 -72.8256 -64.4796 -4362.84 20.3789 -67.2486 22.7309 -3819.53 ENERGY: 3612 2609.1013 3612.2762 5540.6505 9.4483 -91266.7103 2481.6185 0.0000 0.0000 0.0000 -77013.6156 0.0000 -77013.6156 -77013.6156 0.0000 -4178.6263 -4173.7816 329585.6008 -4178.6263 -4173.7816 LINE MINIMIZER REDUCING GRADIENT FROM 2952.29 TO 2.95229 PRESSURE: 3613 -4347.52 -67.4286 -70.1995 -67.4286 -4363.59 24.0797 -70.1995 24.0797 -3822.16 GPRESSURE: 3613 -4342.95 -65.7822 -71.7452 -66.4476 -4363.47 22.8875 -66.1001 24.9477 -3823.4 ENERGY: 3613 2607.2080 3612.8024 5540.5743 9.4057 -91266.0461 2481.1116 0.0000 0.0000 0.0000 -77014.9441 0.0000 -77014.9441 -77014.9441 0.0000 -4177.7589 -4176.6075 329585.6008 -4177.7589 -4176.6075 PRESSURE: 3614 -4347.47 -68.0282 -69.5154 -68.0282 -4359.98 26.126 -69.5154 26.126 -3825.42 GPRESSURE: 3614 -4347.07 -67.0756 -70.6317 -68.3212 -4364.26 25.4123 -64.9234 27.1794 -3827.36 ENERGY: 3614 2606.1443 3613.5178 5540.5110 9.3820 -91265.4433 2480.6544 0.0000 0.0000 0.0000 -77015.2337 0.0000 -77015.2337 -77015.2337 0.0000 -4177.6225 -4179.5646 329585.6008 -4177.6225 -4179.5646 PRESSURE: 3615 -4349.72 -69.4399 -68.2406 -69.4399 -4354.92 30.2828 -68.2406 30.2828 -3834.31 GPRESSURE: 3615 -4355.72 -69.8291 -68.2964 -72.2495 -4366.22 30.5944 -62.4618 31.7636 -3835.91 ENERGY: 3615 2606.5147 3615.5168 5540.4232 9.3911 -91264.5186 2479.8962 0.0000 0.0000 0.0000 -77012.7767 0.0000 -77012.7767 -77012.7767 0.0000 -4179.6482 -4185.9518 329585.6008 -4179.6482 -4185.9518 LINE MINIMIZER BRACKET: DX 0.000646503 0.00129301 DU -0.289641 2.45702 DUDX -1309.64 337.447 3654.22 PRESSURE: 3616 -4347.41 -67.9019 -69.632 -67.9019 -4360.69 25.6853 -69.632 25.6853 -3824.67 GPRESSURE: 3616 -4346.17 -66.8015 -70.8478 -67.9237 -4364.08 24.87 -65.1515 26.6964 -3826.51 ENERGY: 3616 2606.3027 3613.3482 5540.5235 9.3855 -91265.5678 2480.7483 0.0000 0.0000 0.0000 -77015.2595 0.0000 -77015.2595 -77015.2595 0.0000 -4177.5905 -4178.9193 329585.6008 -4177.5905 -4178.9193 LINE MINIMIZER BRACKET: DX 0.000507628 0.000138875 DU -0.315414 0.0257729 DUDX -1309.64 -16.8329 337.447 PRESSURE: 3617 -4347.42 -67.9153 -69.6206 -67.9153 -4360.63 25.7226 -69.6206 25.7226 -3824.75 GPRESSURE: 3617 -4346.27 -66.8297 -70.8257 -67.9645 -4364.11 24.9178 -65.1288 26.7375 -3826.6 ENERGY: 3617 2606.2852 3613.3648 5540.5223 9.3851 -91265.5608 2480.7388 0.0000 0.0000 0.0000 -77015.2647 0.0000 -77015.2647 -77015.2647 0.0000 -4177.5987 -4178.9897 329585.6008 -4177.5987 -4178.9897 LINE MINIMIZER BRACKET: DX 1.38875e-05 0.000124987 DU -0.005191 0.0309639 DUDX -16.8329 18.5748 337.447 PRESSURE: 3618 -4347.42 -67.9126 -69.6231 -67.9126 -4360.63 25.7186 -69.6231 25.7186 -3824.74 GPRESSURE: 3618 -4346.26 -66.8257 -70.8292 -67.959 -4364.11 24.9128 -65.1325 26.7331 -3826.59 ENERGY: 3618 2606.2869 3613.3631 5540.5224 9.3852 -91265.5628 2480.7398 0.0000 0.0000 0.0000 -77015.2655 0.0000 -77015.2655 -77015.2655 0.0000 -4177.5995 -4178.9842 329585.6008 -4177.5995 -4178.9842 LINE MINIMIZER BRACKET: DX 1.24987e-05 1.38875e-06 DU -0.0060004 0.000809404 DUDX -16.8329 15.0384 18.5748 PRESSURE: 3619 -4347.42 -67.9104 -69.6241 -67.9104 -4360.64 25.715 -69.6241 25.715 -3824.73 GPRESSURE: 3619 -4346.25 -66.8221 -70.831 -67.9544 -4364.1 24.9083 -65.1345 26.7291 -3826.58 ENERGY: 3619 2606.2885 3613.3616 5540.5225 9.3852 -91265.5634 2480.7406 0.0000 0.0000 0.0000 -77015.2649 0.0000 -77015.2649 -77015.2649 0.0000 -4177.5986 -4178.9777 329585.6008 -4177.5986 -4178.9777 LINE MINIMIZER BRACKET: DX 1.24987e-06 1.38875e-06 DU -0.000550303 0.000809404 DUDX 11.8501 15.0384 18.5748 PRESSURE: 3620 -4347.42 -67.9126 -69.6231 -67.9126 -4360.63 25.7186 -69.6231 25.7186 -3824.74 GPRESSURE: 3620 -4346.26 -66.8257 -70.8292 -67.959 -4364.11 24.9128 -65.1325 26.7331 -3826.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2606.2869 3613.3631 5540.5224 9.3852 -91265.5628 2480.7398 0.0000 0.0000 0.0000 -77015.2655 0.0000 -77015.2655 -77015.2655 0.0000 -4177.5995 -4178.9842 329585.6008 -4177.5995 -4178.9842 LINE MINIMIZER REDUCING GRADIENT FROM 3562.9 TO 3.5629 PRESSURE: 3621 -4342.94 -66.4326 -73.5273 -66.4326 -4359.06 24.1579 -73.5273 24.1579 -3819.64 GPRESSURE: 3621 -4343.81 -65.9939 -74.2724 -67.3604 -4363.12 24.1804 -68.3643 26.1702 -3820.14 ENERGY: 3621 2606.0440 3613.5389 5540.4464 9.3644 -91266.2024 2479.9808 0.0000 0.0000 0.0000 -77016.8279 0.0000 -77016.8279 -77016.8279 0.0000 -4173.8792 -4175.6902 329585.6008 -4173.8792 -4175.6902 PRESSURE: 3622 -4339.28 -64.9909 -77.4439 -64.9909 -4358.32 22.5384 -77.4439 22.5384 -3815.4 GPRESSURE: 3622 -4341.39 -65.1932 -77.658 -66.8076 -4362.26 23.4232 -71.5393 25.5804 -3813.84 ENERGY: 3622 2606.6834 3613.9331 5540.3812 9.3538 -91266.8981 2479.2840 0.0000 0.0000 0.0000 -77017.2626 0.0000 -77017.2626 -77017.2626 0.0000 -4170.9985 -4172.4946 329585.6008 -4170.9985 -4172.4946 PRESSURE: 3623 -4334.67 -62.3086 -85.419 -62.3086 -4358.99 19.3003 -85.419 19.3003 -3809.09 GPRESSURE: 3623 -4336.85 -63.7726 -84.3447 -65.8538 -4360.52 22.0137 -77.8234 24.4789 -3801.31 ENERGY: 3623 2610.6248 3615.3765 5540.2834 9.3632 -91268.3194 2478.0896 0.0000 0.0000 0.0000 -77014.5818 0.0000 -77014.5818 -77014.5818 0.0000 -4167.5827 -4166.2249 329585.6008 -4167.5827 -4166.2249 LINE MINIMIZER BRACKET: DX 0.000584709 0.00116942 DU -0.434732 2.68082 DUDX -1621.76 328.084 4269.83 PRESSURE: 3624 -4339.78 -65.2367 -76.8649 -65.2367 -4358.37 22.8171 -76.8649 22.8171 -3815.96 GPRESSURE: 3624 -4341.76 -65.3404 -77.1621 -66.9194 -4362.37 23.5688 -71.0796 25.6993 -3814.77 ENERGY: 3624 2606.5282 3613.8586 5540.3904 9.3548 -91266.7773 2479.3865 0.0000 0.0000 0.0000 -77017.2588 0.0000 -77017.2588 -77017.2588 0.0000 -4171.3726 -4172.9658 329585.6008 -4171.3726 -4172.9658 LINE MINIMIZER BRACKET: DX 8.95093e-05 0.00116942 DU -0.00385861 2.68082 DUDX 28.9228 328.084 4269.83 PRESSURE: 3625 -4339.28 -64.9909 -77.4439 -64.9909 -4358.32 22.5384 -77.4439 22.5384 -3815.4 GPRESSURE: 3625 -4341.39 -65.1932 -77.658 -66.8076 -4362.26 23.4232 -71.5393 25.5804 -3813.84 ENERGY: 3625 2606.6834 3613.9331 5540.3812 9.3538 -91266.8981 2479.2840 0.0000 0.0000 0.0000 -77017.2626 0.0000 -77017.2626 -77017.2626 0.0000 -4170.9985 -4172.4946 329585.6008 -4170.9985 -4172.4946 LINE MINIMIZER REDUCING GRADIENT FROM 3390.87 TO 3.39087 PRESSURE: 3626 -4346.56 -65.8206 -75.664 -65.8206 -4363.21 23.5925 -75.664 23.5925 -3820.22 GPRESSURE: 3626 -4345.83 -65.3953 -75.2488 -67.5317 -4364.11 23.025 -70.334 25.9813 -3818.19 ENERGY: 3626 2607.8101 3614.1746 5540.3076 9.3950 -91269.1336 2478.7337 0.0000 0.0000 0.0000 -77018.7127 0.0000 -77018.7127 -77018.7127 0.0000 -4176.6626 -4176.0439 329585.6008 -4176.6626 -4176.0439 PRESSURE: 3627 -4354.79 -66.5719 -73.9626 -66.5719 -4368.9 24.6566 -73.9626 24.6566 -3825.92 GPRESSURE: 3627 -4350.4 -65.5213 -72.8305 -68.1776 -4366.03 22.6567 -69.1214 26.402 -3822.71 ENERGY: 3627 2609.6613 3614.5929 5540.2446 9.4497 -91271.4635 2478.2531 0.0000 0.0000 0.0000 -77019.2618 0.0000 -77019.2618 -77019.2618 0.0000 -4183.2060 -4179.7163 329585.6008 -4183.2060 -4179.7163 PRESSURE: 3628 -4373.93 -68.1455 -70.6382 -68.1455 -4382.64 26.802 -70.6382 26.802 -3839.75 GPRESSURE: 3628 -4359.76 -65.8223 -67.813 -69.5216 -4369.98 22.0073 -66.5259 27.3365 -3832.04 ENERGY: 3628 2615.5508 3615.9612 5540.1505 9.5990 -91276.2852 2477.5179 0.0000 0.0000 0.0000 -77017.5057 0.0000 -77017.5057 -77017.5057 0.0000 -4198.7742 -4187.2573 329585.6008 -4198.7742 -4187.2573 LINE MINIMIZER BRACKET: DX 0.000570539 0.00114108 DU -0.549159 1.7561 DUDX -1739.25 -77.4219 3290.56 PRESSURE: 3629 -4356.54 -66.716 -73.6112 -66.716 -4370.11 24.9134 -73.6112 24.9134 -3827.2 GPRESSURE: 3629 -4351.33 -65.5384 -72.3246 -68.3017 -4366.39 22.6296 -68.8592 26.5327 -3823.67 ENERGY: 3629 2610.1187 3614.6979 5540.2333 9.4622 -91271.9387 2478.1657 0.0000 0.0000 0.0000 -77019.2609 0.0000 -77019.2609 -77019.2609 0.0000 -4184.6174 -4180.4614 329585.6008 -4184.6174 -4180.4614 LINE MINIMIZER BRACKET: DX 0.000570539 0.000114108 DU -0.549159 0.000939621 DUDX -1739.25 -77.4219 256.063 PRESSURE: 3630 -4355.61 -66.6376 -73.7951 -66.6376 -4369.45 24.7794 -73.7951 24.7794 -3826.51 GPRESSURE: 3630 -4350.85 -65.5291 -72.5935 -68.2353 -4366.19 22.6511 -68.995 26.4681 -3823.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2609.8644 3614.6395 5540.2395 9.4553 -91271.6888 2478.2133 0.0000 0.0000 0.0000 -77019.2769 0.0000 -77019.2769 -77019.2769 0.0000 -4183.8523 -4180.0648 329585.6008 -4183.8523 -4180.0648 LINE MINIMIZER BRACKET: DX 5.15691e-05 6.25388e-05 DU -0.0150476 0.0159872 DUDX -77.4219 73.2202 256.063 PRESSURE: 3631 -4355.52 -66.6288 -73.812 -66.6288 -4369.4 24.7692 -73.812 24.7692 -3826.45 GPRESSURE: 3631 -4350.8 -65.5263 -72.6175 -68.2275 -4366.18 22.6539 -69.008 26.4632 -3823.11 ENERGY: 3631 2609.8438 3614.6348 5540.2400 9.4547 -91271.6678 2478.2172 0.0000 0.0000 0.0000 -77019.2774 0.0000 -77019.2774 -77019.2774 0.0000 -4183.7892 -4180.0316 329585.6008 -4183.7892 -4180.0316 LINE MINIMIZER BRACKET: DX 4.63968e-05 5.17226e-06 DU -0.0155411 0.000493561 DUDX -77.4219 58.0696 73.2202 PRESSURE: 3632 -4355.45 -66.6287 -73.8328 -66.6287 -4369.35 24.753 -73.8328 24.753 -3826.4 GPRESSURE: 3632 -4350.76 -65.531 -72.6449 -68.2287 -4366.17 22.6494 -69.0249 26.4522 -3823.08 ENERGY: 3632 2609.8253 3614.6305 5540.2404 9.4542 -91271.6488 2478.2208 0.0000 0.0000 0.0000 -77019.2775 0.0000 -77019.2775 -77019.2775 0.0000 -4183.7323 -4180.0020 329585.6008 -4183.7323 -4180.0020 LINE MINIMIZER BRACKET: DX 4.17572e-05 4.63968e-06 DU -0.0156992 0.000158075 DUDX -77.4219 44.5062 58.0696 PRESSURE: 3633 -4355.38 -66.6293 -73.8472 -66.6293 -4369.3 24.7495 -73.8472 24.7495 -3826.35 GPRESSURE: 3633 -4350.72 -65.536 -72.6648 -68.2301 -4366.15 22.656 -69.0361 26.4533 -3823.04 ENERGY: 3633 2609.8087 3614.6267 5540.2409 9.4537 -91271.6285 2478.2240 0.0000 0.0000 0.0000 -77019.2744 0.0000 -77019.2744 -77019.2744 0.0000 -4183.6774 -4179.9711 329585.6008 -4183.6774 -4179.9711 LINE MINIMIZER BRACKET: DX 4.17572e-06 4.63968e-06 DU -0.0031421 0.000158075 DUDX 32.3531 44.5062 58.0696 PRESSURE: 3634 -4355.45 -66.6287 -73.8328 -66.6287 -4369.35 24.753 -73.8328 24.753 -3826.4 GPRESSURE: 3634 -4350.76 -65.531 -72.6449 -68.2287 -4366.17 22.6494 -69.0249 26.4522 -3823.08 ENERGY: 3634 2609.8253 3614.6305 5540.2404 9.4542 -91271.6488 2478.2208 0.0000 0.0000 0.0000 -77019.2775 0.0000 -77019.2775 -77019.2775 0.0000 -4183.7323 -4180.0020 329585.6008 -4183.7323 -4180.0020 LINE MINIMIZER REDUCING GRADIENT FROM 3002.91 TO 3.00291 PRESSURE: 3635 -4352.37 -64.2338 -74.4759 -64.2338 -4367.42 25.4485 -74.4759 25.4485 -3825.87 GPRESSURE: 3635 -4349.13 -63.3446 -73.6379 -66.2121 -4366.6 22.9376 -70.5328 27.2752 -3823.72 ENERGY: 3635 2608.9086 3613.9423 5540.2163 9.4880 -91271.0507 2477.8937 0.0000 0.0000 0.0000 -77020.6019 0.0000 -77020.6019 -77020.6019 0.0000 -4181.8862 -4179.8151 329585.6008 -4181.8862 -4179.8151 PRESSURE: 3636 -4350.05 -61.885 -75.1229 -61.885 -4366.26 26.1123 -75.1229 26.1123 -3826 GPRESSURE: 3636 -4347.58 -61.201 -74.5645 -64.2371 -4367.19 23.207 -71.9769 28.0696 -3824.41 ENERGY: 3636 2608.9195 3613.4529 5540.2025 9.5323 -91270.5046 2477.6279 0.0000 0.0000 0.0000 -77020.7695 0.0000 -77020.7695 -77020.7695 0.0000 -4180.7733 -4179.7278 329585.6008 -4180.7733 -4179.7278 PRESSURE: 3637 -4347.71 -57.495 -76.5546 -57.495 -4365.82 27.4505 -76.5546 27.4505 -3828.19 GPRESSURE: 3637 -4344.72 -57.2407 -76.344 -60.6052 -4368.4 23.7876 -74.8041 29.6974 -3825.92 ENERGY: 3637 2611.7284 3613.0708 5540.2055 9.6530 -91269.4317 2477.2950 0.0000 0.0000 0.0000 -77017.4790 0.0000 -77017.4790 -77017.4790 0.0000 -4180.5728 -4179.6790 329585.6008 -4180.5728 -4179.6790 LINE MINIMIZER BRACKET: DX 0.000625508 0.00125102 DU -0.167667 3.29052 DUDX -1139.03 730.792 4497.54 PRESSURE: 3638 -4350.78 -62.7418 -74.8919 -62.7418 -4366.59 25.8681 -74.8919 25.8681 -3825.89 GPRESSURE: 3638 -4348.11 -61.9808 -74.2398 -64.9575 -4366.94 23.1064 -71.4634 27.7772 -3824.16 ENERGY: 3638 2608.8079 3613.6089 5540.2063 9.5149 -91270.6898 2477.7178 0.0000 0.0000 0.0000 -77020.8341 0.0000 -77020.8341 -77020.8341 0.0000 -4181.0855 -4179.7372 329585.6008 -4181.0855 -4179.7372 LINE MINIMIZER BRACKET: DX 0.000396685 0.000228823 DU -0.232207 0.0645405 DUDX -1139.03 45.8491 730.792 PRESSURE: 3639 -4350.94 -62.8858 -74.8468 -62.8858 -4366.67 25.8281 -74.8468 25.8281 -3825.89 GPRESSURE: 3639 -4348.22 -62.1121 -74.1788 -65.0766 -4366.92 23.0921 -71.369 27.7287 -3824.13 ENERGY: 3639 2608.8012 3613.6386 5540.2072 9.5120 -91270.7359 2477.7342 0.0000 0.0000 0.0000 -77020.8428 0.0000 -77020.8428 -77020.8428 0.0000 -4181.1652 -4179.7565 329585.6008 -4181.1652 -4179.7565 LINE MINIMIZER BRACKET: DX 0.000357016 3.96685e-05 DU -0.240918 0.0087104 DUDX -1139.03 -72.7478 45.8491 PRESSURE: 3640 -4350.92 -62.8679 -74.8502 -62.8679 -4366.66 25.8341 -74.8502 25.8341 -3825.87 GPRESSURE: 3640 -4348.21 -62.096 -74.184 -65.0617 -4366.93 23.0953 -71.3784 27.7357 -3824.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2608.8018 3613.6349 5540.2071 9.5123 -91270.7275 2477.7321 0.0000 0.0000 0.0000 -77020.8393 0.0000 -77020.8393 -77020.8393 0.0000 -4181.1520 -4179.7510 329585.6008 -4181.1520 -4179.7510 LINE MINIMIZER BRACKET: DX 0.000357016 4.93588e-06 DU -0.240918 0.00352243 DUDX -1139.03 -72.7478 -57.9895 PRESSURE: 3641 -4350.94 -62.8858 -74.8468 -62.8858 -4366.67 25.8281 -74.8468 25.8281 -3825.89 GPRESSURE: 3641 -4348.22 -62.1121 -74.1788 -65.0766 -4366.92 23.0921 -71.369 27.7287 -3824.13 ENERGY: 3641 2608.8012 3613.6386 5540.2072 9.5120 -91270.7359 2477.7342 0.0000 0.0000 0.0000 -77020.8428 0.0000 -77020.8428 -77020.8428 0.0000 -4181.1652 -4179.7565 329585.6008 -4181.1652 -4179.7565 LINE MINIMIZER REDUCING GRADIENT FROM 2507.19 TO 2.50719 PRESSURE: 3642 -4348.42 -65.3822 -74.1448 -65.3822 -4366.73 25.6291 -74.1448 25.6291 -3824.38 GPRESSURE: 3642 -4349.43 -65.1964 -73.4597 -67.899 -4370.42 24.0312 -70.3327 29.0077 -3824.9 ENERGY: 3642 2607.2732 3612.8269 5540.1737 9.4924 -91269.3153 2477.4915 0.0000 0.0000 0.0000 -77022.0576 0.0000 -77022.0576 -77022.0576 0.0000 -4179.8426 -4181.5826 329585.6008 -4179.8426 -4181.5826 PRESSURE: 3643 -4346.47 -68.0186 -73.5114 -68.0186 -4367.29 25.4296 -73.5114 25.4296 -3823.34 GPRESSURE: 3643 -4350.65 -68.4312 -72.7602 -70.8697 -4373.94 24.9829 -69.3206 30.2917 -3825.64 ENERGY: 3643 2606.5733 3612.2249 5540.1485 9.4838 -91267.8616 2477.3000 0.0000 0.0000 0.0000 -77022.1310 0.0000 -77022.1310 -77022.1310 0.0000 -4179.0329 -4183.4100 329585.6008 -4179.0329 -4183.4100 PRESSURE: 3644 -4344.39 -73.0386 -72.3348 -73.0386 -4370.14 25.1302 -72.3348 25.1302 -3822.97 GPRESSURE: 3644 -4353.28 -74.6882 -71.3183 -76.5758 -4381.24 27.0334 -67.2504 32.9885 -3827.38 ENERGY: 3644 2607.6616 3611.6501 5540.1233 9.5000 -91265.0488 2477.0825 0.0000 0.0000 0.0000 -77019.0313 0.0000 -77019.0313 -77019.0313 0.0000 -4179.1694 -4187.2983 329585.6008 -4179.1694 -4187.2983 LINE MINIMIZER BRACKET: DX 0.000683788 0.00136758 DU -0.0733142 3.09964 DUDX -939.615 631.944 3794.05 PRESSURE: 3645 -4347.23 -66.8619 -73.7951 -66.8619 -4367 25.5338 -73.7951 25.5338 -3823.74 GPRESSURE: 3645 -4350.12 -67.0176 -73.0787 -69.5684 -4372.45 24.5928 -69.7737 29.7581 -3825.34 ENERGY: 3645 2606.7712 3612.4566 5540.1583 9.4861 -91268.4937 2477.3754 0.0000 0.0000 0.0000 -77022.2462 0.0000 -77022.2462 -77022.2462 0.0000 -4179.3242 -4182.6354 329585.6008 -4179.3242 -4182.6354 LINE MINIMIZER BRACKET: DX 0.000391487 0.000292301 DU -0.188519 0.115205 DUDX -939.615 -40.6147 631.944 PRESSURE: 3646 -4347.13 -66.9807 -73.7554 -66.9807 -4367.01 25.525 -73.7554 25.525 -3823.67 GPRESSURE: 3646 -4350.16 -67.1621 -73.0368 -69.701 -4372.58 24.633 -69.7173 29.8129 -3825.34 ENERGY: 3646 2606.7446 3612.4317 5540.1572 9.4858 -91268.4148 2477.3674 0.0000 0.0000 0.0000 -77022.2281 0.0000 -77022.2281 -77022.2281 0.0000 -4179.2721 -4182.6938 329585.6008 -4179.2721 -4182.6938 LINE MINIMIZER BRACKET: DX 0.000391487 2.92301e-05 DU -0.188519 0.0181159 DUDX -939.615 -40.6147 26.6258 PRESSURE: 3647 -4347.22 -66.8715 -73.7916 -66.8715 -4367 25.5317 -73.7916 25.5317 -3823.74 GPRESSURE: 3647 -4350.12 -67.0299 -73.075 -69.5792 -4372.46 24.5956 -69.7688 29.7624 -3825.35 ENERGY: 3647 2606.7684 3612.4541 5540.1582 9.4861 -91268.4870 2477.3746 0.0000 0.0000 0.0000 -77022.2456 0.0000 -77022.2456 -77022.2456 0.0000 -4179.3202 -4182.6426 329585.6008 -4179.3202 -4182.6426 LINE MINIMIZER BRACKET: DX 0.000391487 2.92301e-06 DU -0.188519 0.000564306 DUDX -939.615 -40.6147 -33.8969 PRESSURE: 3648 -4347.23 -66.8619 -73.7951 -66.8619 -4367 25.5338 -73.7951 25.5338 -3823.74 GPRESSURE: 3648 -4350.12 -67.0176 -73.0787 -69.5684 -4372.45 24.5928 -69.7737 29.7581 -3825.34 ENERGY: 3648 2606.7712 3612.4566 5540.1583 9.4861 -91268.4937 2477.3754 0.0000 0.0000 0.0000 -77022.2462 0.0000 -77022.2462 -77022.2462 0.0000 -4179.3242 -4182.6354 329585.6008 -4179.3242 -4182.6354 LINE MINIMIZER REDUCING GRADIENT FROM 2586.58 TO 2.58658 PRESSURE: 3649 -4351.08 -65.6079 -74.3239 -65.6079 -4367.8 23.042 -74.3239 23.042 -3826.67 GPRESSURE: 3649 -4351.77 -65.5392 -73.7156 -67.2417 -4370.38 22.1923 -70.4299 27.5275 -3827.82 ENERGY: 3649 2606.9735 3611.9650 5540.0768 9.4475 -91268.9997 2477.1006 0.0000 0.0000 0.0000 -77023.4363 0.0000 -77023.4363 -77023.4363 0.0000 -4181.8489 -4183.3243 329585.6008 -4181.8489 -4183.3243 PRESSURE: 3650 -4355.48 -64.2059 -74.9095 -64.2059 -4369.23 20.6708 -74.9095 20.6708 -3830.19 GPRESSURE: 3650 -4353.41 -63.9227 -74.357 -64.7694 -4368.43 19.9222 -71.0986 25.4167 -3830.4 TIMING: 3650 CPU: 1413.46, 0.387846/step Wall: 1413.46, 0.387846/step, 0.0377073 hours remaining, 2553.117188 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 2607.8788 3611.6631 5540.0054 9.4188 -91269.5439 2476.8796 0.0000 0.0000 0.0000 -77023.6981 0.0000 -77023.6981 -77023.6981 0.0000 -4184.9670 -4184.0818 329585.6008 -4184.9670 -4184.0818 PRESSURE: 3651 -4366.38 -61.4952 -76.0616 -61.4952 -4373.7 15.9164 -76.0616 15.9164 -3839.03 GPRESSURE: 3651 -4357.09 -60.7682 -75.4574 -59.9127 -4364.61 15.4087 -72.2665 21.1969 -3835.88 ENERGY: 3651 2611.8100 3611.6282 5539.8923 9.3919 -91270.8003 2476.6110 0.0000 0.0000 0.0000 -77021.4670 0.0000 -77021.4670 -77021.4670 0.0000 -4193.0354 -4185.8580 329585.6008 -4193.0354 -4185.8580 LINE MINIMIZER BRACKET: DX 0.000658135 0.00131627 DU -0.261842 2.23113 DUDX -1177.23 239.616 3101.74 PRESSURE: 3652 -4354.62 -64.4822 -74.8011 -64.4822 -4368.93 21.1145 -74.8011 21.1145 -3829.48 GPRESSURE: 3652 -4353.11 -64.237 -74.2431 -65.246 -4368.8 20.3476 -70.9787 25.8104 -3829.91 ENERGY: 3652 2607.6549 3611.7054 5540.0181 9.4234 -91269.4439 2476.9169 0.0000 0.0000 0.0000 -77023.7253 0.0000 -77023.7253 -77023.7253 0.0000 -4184.3420 -4183.9402 329585.6008 -4184.3420 -4183.9402 LINE MINIMIZER BRACKET: DX 0.000534443 0.000123692 DU -0.288989 0.0271475 DUDX -1177.23 -27.3234 239.616 PRESSURE: 3653 -4354.71 -64.4577 -74.8139 -64.4577 -4368.95 21.0662 -74.8139 21.0662 -3829.54 GPRESSURE: 3653 -4353.15 -64.209 -74.2565 -65.2019 -4368.76 20.3014 -70.9935 25.7677 -3829.95 ENERGY: 3653 2607.6762 3611.7009 5540.0168 9.4230 -91269.4515 2476.9131 0.0000 0.0000 0.0000 -77023.7217 0.0000 -77023.7217 -77023.7217 0.0000 -4184.4008 -4183.9511 329585.6008 -4184.4008 -4183.9511 LINE MINIMIZER BRACKET: DX 0.000534443 1.23692e-05 DU -0.288989 0.00358213 DUDX -1177.23 -27.3234 -0.623932 PRESSURE: 3654 -4354.62 -64.4822 -74.8011 -64.4822 -4368.93 21.1145 -74.8011 21.1145 -3829.48 GPRESSURE: 3654 -4353.11 -64.237 -74.2431 -65.246 -4368.8 20.3476 -70.9787 25.8104 -3829.91 ENERGY: 3654 2607.6549 3611.7054 5540.0181 9.4234 -91269.4439 2476.9169 0.0000 0.0000 0.0000 -77023.7253 0.0000 -77023.7253 -77023.7253 0.0000 -4184.3420 -4183.9402 329585.6008 -4184.3420 -4183.9402 LINE MINIMIZER REDUCING GRADIENT FROM 2773 TO 2.773 PRESSURE: 3655 -4363.46 -67.0087 -73.0001 -67.0087 -4378.72 23.6044 -73.0001 23.6044 -3835.96 GPRESSURE: 3655 -4356.02 -65.7212 -72.7263 -66.4356 -4372.63 21.7531 -70.232 26.7907 -3832.13 ENERGY: 3655 2609.1120 3611.9580 5539.9689 9.3792 -91272.3946 2477.0102 0.0000 0.0000 0.0000 -77024.9663 0.0000 -77024.9663 -77024.9663 0.0000 -4192.7142 -4186.9290 329585.6008 -4192.7142 -4186.9290 PRESSURE: 3656 -4372.99 -69.5785 -71.1615 -69.5785 -4389.11 26.1799 -71.1615 26.1799 -3843.03 GPRESSURE: 3656 -4358.99 -67.2568 -71.1268 -67.6804 -4376.52 23.2523 -69.408 27.8565 -3834.4 ENERGY: 3656 2611.3156 3612.3980 5539.9290 9.3438 -91275.3737 2477.1671 0.0000 0.0000 0.0000 -77025.2202 0.0000 -77025.2202 -77025.2202 0.0000 -4201.7122 -4189.9721 329585.6008 -4201.7122 -4189.9721 PRESSURE: 3657 -4393.93 -74.6699 -67.5966 -74.6699 -4411.68 31.3055 -67.5966 31.3055 -3858.92 GPRESSURE: 3657 -4364.97 -70.3017 -67.9152 -70.1412 -4384.38 26.2426 -67.7425 29.9663 -3839.01 ENERGY: 3657 2617.9727 3613.8395 5539.8772 9.2998 -91281.3628 2477.6860 0.0000 0.0000 0.0000 -77022.6876 0.0000 -77022.6876 -77022.6876 0.0000 -4221.5097 -4196.1211 329585.6008 -4221.5097 -4196.1211 LINE MINIMIZER BRACKET: DX 0.000626801 0.0012536 DU -0.253972 2.53263 DUDX -1220.18 341.14 3497.47 PRESSURE: 3658 -4370.73 -68.9951 -71.5573 -68.9951 -4386.67 25.6026 -71.5573 25.6026 -3841.3 GPRESSURE: 3658 -4358.28 -66.9086 -71.47 -67.3977 -4375.61 22.9195 -69.5765 27.6245 -3833.82 ENERGY: 3658 2610.7460 3612.2809 5539.9373 9.3511 -91274.6629 2477.1254 0.0000 0.0000 0.0000 -77025.2221 0.0000 -77025.2221 -77025.2221 0.0000 -4199.5685 -4189.2398 329585.6008 -4199.5685 -4189.2398 LINE MINIMIZER BRACKET: DX 0.000483548 0.000143253 DU -0.255814 0.00184243 DUDX -1220.18 -16.5373 341.14 PRESSURE: 3659 -4371.34 -69.1668 -71.4624 -69.1668 -4387.35 25.7786 -71.4624 25.7786 -3841.77 GPRESSURE: 3659 -4358.46 -67.0143 -71.3912 -67.4854 -4375.86 23.0267 -69.5456 27.7035 -3833.97 ENERGY: 3659 2610.9023 3612.3129 5539.9349 9.3490 -91274.8480 2477.1368 0.0000 0.0000 0.0000 -77025.2121 0.0000 -77025.2121 -77025.2121 0.0000 -4200.1509 -4189.4278 329585.6008 -4200.1509 -4189.4278 LINE MINIMIZER BRACKET: DX 0.000483548 4.02912e-05 DU -0.255814 0.0099861 DUDX -1220.18 -16.5373 83.9889 PRESSURE: 3660 -4370.78 -69.0142 -71.5472 -69.0142 -4386.74 25.6202 -71.5472 25.6202 -3841.35 GPRESSURE: 3660 -4358.29 -66.9206 -71.4617 -67.4084 -4375.64 22.9305 -69.5732 27.6325 -3833.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2610.7615 3612.2841 5539.9371 9.3509 -91274.6772 2477.1266 0.0000 0.0000 0.0000 -77025.2171 0.0000 -77025.2171 -77025.2171 0.0000 -4199.6218 -4189.2535 329585.6008 -4199.6218 -4189.2535 LINE MINIMIZER BRACKET: DX 0.000483548 4.02912e-06 DU -0.255814 0.00500149 DUDX -1220.18 -16.5373 -6.48595 PRESSURE: 3661 -4370.73 -68.9951 -71.5573 -68.9951 -4386.67 25.6026 -71.5573 25.6026 -3841.3 GPRESSURE: 3661 -4358.28 -66.9086 -71.47 -67.3977 -4375.61 22.9195 -69.5765 27.6245 -3833.82 ENERGY: 3661 2610.7460 3612.2809 5539.9373 9.3511 -91274.6629 2477.1254 0.0000 0.0000 0.0000 -77025.2221 0.0000 -77025.2221 -77025.2221 0.0000 -4199.5685 -4189.2398 329585.6008 -4199.5685 -4189.2398 LINE MINIMIZER REDUCING GRADIENT FROM 2780.15 TO 2.78015 PRESSURE: 3662 -4367.59 -68.629 -71.5426 -68.629 -4385.18 24.155 -71.5426 24.155 -3841.35 GPRESSURE: 3662 -4356.43 -66.2669 -71.538 -66.9858 -4374.85 21.5514 -70.2571 25.7359 -3831.85 ENERGY: 3662 2610.1276 3612.3686 5539.9175 9.3274 -91275.2834 2477.1156 0.0000 0.0000 0.0000 -77026.4267 0.0000 -77026.4267 -77026.4267 0.0000 -4198.0404 -4187.7126 329585.6008 -4198.0404 -4187.7126 PRESSURE: 3663 -4365.2 -68.3438 -71.5367 -68.3438 -4384.35 22.7635 -71.5367 22.7635 -3842.05 GPRESSURE: 3663 -4354.68 -65.7193 -71.5616 -66.6742 -4374.18 20.2378 -70.9039 23.9038 -3829.98 ENERGY: 3663 2610.1897 3612.6290 5539.9055 9.3128 -91275.9839 2477.1731 0.0000 0.0000 0.0000 -77026.7739 0.0000 -77026.7739 -77026.7739 0.0000 -4197.1987 -4186.2812 329585.6008 -4197.1987 -4186.2812 PRESSURE: 3664 -4362.29 -67.7286 -71.5225 -67.7286 -4384.66 19.9469 -71.5225 19.9469 -3845.35 GPRESSURE: 3664 -4351.17 -64.6368 -71.459 -66.0532 -4373.08 17.6053 -72.0372 20.2158 -3826.5 ENERGY: 3664 2612.3584 3613.6683 5539.9056 9.3108 -91277.5171 2477.5043 0.0000 0.0000 0.0000 -77024.7696 0.0000 -77024.7696 -77024.7696 0.0000 -4197.4356 -4183.5792 329585.6008 -4197.4356 -4183.5792 LINE MINIMIZER BRACKET: DX 0.000618434 0.00123687 DU -0.347201 2.00425 DUDX -1326.71 132.654 3076.86 PRESSURE: 3665 -4365.4 -68.3733 -71.5395 -68.3733 -4384.4 22.9162 -71.5395 22.9162 -3841.95 GPRESSURE: 3665 -4354.85 -65.7741 -71.5636 -66.7057 -4374.24 20.382 -70.8446 24.1011 -3830.16 ENERGY: 3665 2610.1529 3612.5952 5539.9064 9.3138 -91275.9091 2477.1642 0.0000 0.0000 0.0000 -77026.7767 0.0000 -77026.7767 -77026.7767 0.0000 -4197.2506 -4186.4181 329585.6008 -4197.2506 -4186.4181 LINE MINIMIZER BRACKET: DX 0.000556591 6.18434e-05 DU -0.349978 0.00277759 DUDX -1326.71 -13.6655 132.654 PRESSURE: 3666 -4365.37 -68.3685 -71.5373 -68.3685 -4384.39 22.8986 -71.5373 22.8986 -3841.96 GPRESSURE: 3666 -4354.82 -65.7664 -71.5615 -66.701 -4374.23 20.365 -70.8498 24.0781 -3830.14 ENERGY: 3666 2610.1568 3612.5990 5539.9063 9.3137 -91275.9161 2477.1652 0.0000 0.0000 0.0000 -77026.7751 0.0000 -77026.7751 -77026.7751 0.0000 -4197.2423 -4186.4002 329585.6008 -4197.2423 -4186.4002 LINE MINIMIZER BRACKET: DX 0.000556591 7.21357e-06 DU -0.349978 0.00155728 DUDX -1326.71 -13.6655 3.39074 PRESSURE: 3667 -4365.4 -68.3729 -71.5395 -68.3729 -4384.4 22.9146 -71.5395 22.9146 -3841.95 GPRESSURE: 3667 -4354.85 -65.7735 -71.5636 -66.7053 -4374.24 20.3805 -70.8453 24.099 -3830.16 ENERGY: 3667 2610.1533 3612.5956 5539.9064 9.3138 -91275.9099 2477.1643 0.0000 0.0000 0.0000 -77026.7766 0.0000 -77026.7766 -77026.7766 0.0000 -4197.2500 -4186.4165 329585.6008 -4197.2500 -4186.4165 LINE MINIMIZER BRACKET: DX 0.000556591 7.21357e-07 DU -0.349978 2.95222e-05 DUDX -1326.71 -13.6655 -11.9596 PRESSURE: 3668 -4365.4 -68.3733 -71.5395 -68.3733 -4384.4 22.9162 -71.5395 22.9162 -3841.95 GPRESSURE: 3668 -4354.85 -65.7741 -71.5636 -66.7057 -4374.24 20.382 -70.8446 24.1011 -3830.16 ENERGY: 3668 2610.1529 3612.5952 5539.9064 9.3138 -91275.9091 2477.1642 0.0000 0.0000 0.0000 -77026.7767 0.0000 -77026.7767 -77026.7767 0.0000 -4197.2506 -4186.4181 329585.6008 -4197.2506 -4186.4181 LINE MINIMIZER REDUCING GRADIENT FROM 2780.26 TO 2.78026 PRESSURE: 3669 -4356.88 -70.4856 -73.4595 -70.4856 -4377.79 24.3911 -73.4595 24.3911 -3835.77 GPRESSURE: 3669 -4353.83 -68.2129 -73.0676 -69.1143 -4372.94 22.8797 -72.6177 26.5801 -3829.31 ENERGY: 3669 2608.4241 3612.4109 5539.8863 9.3186 -91275.2205 2477.1463 0.0000 0.0000 0.0000 -77028.0343 0.0000 -77028.0343 -77028.0343 0.0000 -4190.1458 -4185.3599 329585.6008 -4190.1458 -4185.3599 PRESSURE: 3670 -4349.11 -72.628 -75.4383 -72.628 -4371.79 25.9473 -75.4383 25.9473 -3830.21 GPRESSURE: 3670 -4352.93 -70.6965 -74.5901 -71.5712 -4371.67 25.4652 -74.4223 29.1351 -3828.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2607.3414 3612.3819 5539.8734 9.3336 -91274.5949 2477.1952 0.0000 0.0000 0.0000 -77028.4695 0.0000 -77028.4695 -77028.4695 0.0000 -4183.7027 -4184.3753 329585.6008 -4183.7027 -4184.3753 PRESSURE: 3671 -4335.57 -76.8993 -79.3832 -76.8993 -4361.55 29.1017 -79.3832 29.1017 -3820.84 GPRESSURE: 3671 -4351.19 -75.6757 -77.5299 -76.5155 -4369.19 30.6878 -77.9211 34.295 -3827.03 ENERGY: 3671 2607.1168 3612.7901 5539.8688 9.3939 -91273.4155 2477.5067 0.0000 0.0000 0.0000 -77026.7391 0.0000 -77026.7391 -77026.7391 0.0000 -4172.6529 -4182.4672 329585.6008 -4172.6529 -4182.4672 LINE MINIMIZER BRACKET: DX 0.000611202 0.0012224 DU -0.435247 1.73041 DUDX -1394.31 -2.29718 2804.41 PRESSURE: 3672 -4347.58 -73.0625 -75.8362 -73.0625 -4370.65 26.2526 -75.8362 26.2526 -3829.12 GPRESSURE: 3672 -4352.69 -71.2019 -74.8938 -72.07 -4371.41 25.9767 -74.7823 29.6405 -3828.33 ENERGY: 3672 2607.2024 3612.3947 5539.8716 9.3378 -91274.4410 2477.2132 0.0000 0.0000 0.0000 -77028.4213 0.0000 -77028.4213 -77028.4213 0.0000 -4182.4507 -4184.1439 329585.6008 -4182.4507 -4184.1439 LINE MINIMIZER BRACKET: DX 0.000611202 0.00012224 DU -0.435247 0.0482713 DUDX -1394.31 -2.29718 276.892 PRESSURE: 3673 -4348.96 -72.6664 -75.4788 -72.6664 -4371.67 25.9883 -75.4788 25.9883 -3830.1 GPRESSURE: 3673 -4352.91 -70.7425 -74.6211 -71.6164 -4371.64 25.5264 -74.4596 29.1965 -3828.51 ENERGY: 3673 2607.3263 3612.3829 5539.8732 9.3340 -91274.5793 2477.1968 0.0000 0.0000 0.0000 -77028.4661 0.0000 -77028.4661 -77028.4661 0.0000 -4183.5762 -4184.3521 329585.6008 -4183.5762 -4184.3521 LINE MINIMIZER BRACKET: DX 0.000611202 1.2224e-05 DU -0.435247 0.00346498 DUDX -1394.31 -2.29718 25.6066 PRESSURE: 3674 -4349.1 -72.6327 -75.44 -72.6327 -4371.78 25.9494 -75.44 25.9494 -3830.2 GPRESSURE: 3674 -4352.93 -70.7022 -74.5909 -71.5763 -4371.67 25.4693 -74.424 29.1391 -3828.52 ENERGY: 3674 2607.3398 3612.3820 5539.8733 9.3336 -91274.5938 2477.1953 0.0000 0.0000 0.0000 -77028.4698 0.0000 -77028.4698 -77028.4698 0.0000 -4183.6907 -4184.3736 329585.6008 -4183.6907 -4184.3736 LINE MINIMIZER BRACKET: DX 1.2224e-06 1.10016e-05 DU -0.000204949 0.00366993 DUDX -2.29718 0.498355 25.6066 LINE MINIMIZER REDUCING GRADIENT FROM 2896.09 TO 2.89609 PRESSURE: 3675 -4345.69 -69.819 -72.3241 -69.819 -4368.32 24.5756 -72.3241 24.5756 -3825.68 GPRESSURE: 3675 -4351.07 -67.7552 -72.3071 -68.1242 -4368.96 24.2942 -72.1853 27.8049 -3827.73 ENERGY: 3675 2607.1483 3612.5294 5539.8038 9.3763 -91275.8750 2477.3784 0.0000 0.0000 0.0000 -77029.6389 0.0000 -77029.6389 -77029.6389 0.0000 -4179.8971 -4182.5875 329585.6008 -4179.8971 -4182.5875 PRESSURE: 3676 -4343.15 -66.9245 -69.2349 -66.9245 -4365.55 23.1914 -69.2349 23.1914 -3821.9 GPRESSURE: 3676 -4349.43 -64.7391 -70.0217 -64.611 -4366.33 23.1113 -69.9446 26.4605 -3827.11 ENERGY: 3676 2607.7227 3612.8536 5539.7433 9.4309 -91277.2727 2477.6289 0.0000 0.0000 0.0000 -77029.8933 0.0000 -77029.8933 -77029.8933 0.0000 -4176.8666 -4180.9566 329585.6008 -4176.8666 -4180.9566 PRESSURE: 3677 -4340.21 -61.0229 -62.9374 -61.0229 -4361.96 20.5749 -62.9374 20.5749 -3815.92 GPRESSURE: 3677 -4346.3 -58.6316 -65.2516 -57.538 -4361.19 20.9092 -65.271 23.9217 -3825.77 ENERGY: 3677 2611.1781 3614.0323 5539.6497 9.5759 -91280.0881 2478.3449 0.0000 0.0000 0.0000 -77027.3072 0.0000 -77027.3072 -77027.3072 0.0000 -4172.6975 -4177.7561 329585.6008 -4172.6975 -4177.7561 LINE MINIMIZER BRACKET: DX 0.000591091 0.00118218 DU -0.254352 2.58611 DUDX -1218.66 466.208 3866.02 PRESSURE: 3678 -4343.72 -67.6976 -70.0499 -67.6976 -4366.18 23.5541 -70.0499 23.5541 -3822.83 GPRESSURE: 3678 -4349.83 -65.5415 -70.6315 -65.5426 -4366.98 23.4213 -70.5415 26.8118 -3827.27 ENERGY: 3678 2607.4996 3612.7523 5539.7581 9.4156 -91276.8953 2477.5571 0.0000 0.0000 0.0000 -77029.9126 0.0000 -77029.9126 -77029.9126 0.0000 -4177.5780 -4181.3615 329585.6008 -4177.5780 -4181.3615 LINE MINIMIZER BRACKET: DX 0.000437401 0.00015369 DU -0.273689 0.0193373 DUDX -1218.66 27.236 466.208 PRESSURE: 3679 -4343.9 -67.8958 -70.2806 -67.8958 -4366.36 23.6661 -70.2806 23.6661 -3823.09 GPRESSURE: 3679 -4349.95 -65.7485 -70.8036 -65.7857 -4367.17 23.5177 -70.7096 26.9208 -3827.3 ENERGY: 3679 2607.4455 3612.7257 5539.7625 9.4114 -91276.7840 2477.5375 0.0000 0.0000 0.0000 -77029.9014 0.0000 -77029.9014 -77029.9014 0.0000 -4177.7835 -4181.4729 329585.6008 -4177.7835 -4181.4729 LINE MINIMIZER BRACKET: DX 4.37401e-05 0.00015369 DU -0.0112021 0.0193373 DUDX -97.6371 27.236 466.208 PRESSURE: 3680 -4343.74 -67.7116 -70.0702 -67.7116 -4366.21 23.5653 -70.0702 23.5653 -3822.86 GPRESSURE: 3680 -4349.84 -65.5566 -70.6461 -65.5606 -4367.01 23.4306 -70.5556 26.8227 -3827.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2607.4940 3612.7496 5539.7586 9.4152 -91276.8891 2477.5551 0.0000 0.0000 0.0000 -77029.9167 0.0000 -77029.9167 -77029.9167 0.0000 -4177.6042 -4181.3784 329585.6008 -4177.6042 -4181.3784 LINE MINIMIZER BRACKET: DX 3.93661e-05 4.37401e-06 DU -0.0152853 0.0040833 DUDX -97.6371 14.7508 27.236 PRESSURE: 3681 -4343.76 -67.7336 -70.0942 -67.7336 -4366.23 23.5717 -70.0942 23.5717 -3822.88 GPRESSURE: 3681 -4349.86 -65.5793 -70.665 -65.5867 -4367.03 23.4357 -70.5739 26.8289 -3827.28 ENERGY: 3681 2607.4890 3612.7472 5539.7590 9.4148 -91276.8787 2477.5534 0.0000 0.0000 0.0000 -77029.9155 0.0000 -77029.9155 -77029.9155 0.0000 -4177.6221 -4181.3877 329585.6008 -4177.6221 -4181.3877 LINE MINIMIZER BRACKET: DX 3.93661e-06 4.37401e-06 DU -0.00123113 0.0040833 DUDX 3.52774 14.7508 27.236 PRESSURE: 3682 -4343.74 -67.7116 -70.0702 -67.7116 -4366.21 23.5653 -70.0702 23.5653 -3822.86 GPRESSURE: 3682 -4349.84 -65.5566 -70.6461 -65.5606 -4367.01 23.4306 -70.5556 26.8227 -3827.28 ENERGY: 3682 2607.4940 3612.7496 5539.7586 9.4152 -91276.8891 2477.5551 0.0000 0.0000 0.0000 -77029.9167 0.0000 -77029.9167 -77029.9167 0.0000 -4177.6042 -4181.3784 329585.6008 -4177.6042 -4181.3784 LINE MINIMIZER REDUCING GRADIENT FROM 2641.59 TO 2.64159 PRESSURE: 3683 -4347.11 -70.9375 -71.3307 -70.9375 -4372.99 24.0448 -71.3307 24.0448 -3825.07 GPRESSURE: 3683 -4348.96 -68.8647 -71.9646 -68.0367 -4371.09 23.3011 -72.5799 26.5347 -3825.42 ENERGY: 3683 2608.5899 3613.4641 5539.6873 9.4390 -91280.1533 2477.9070 0.0000 0.0000 0.0000 -77031.0661 0.0000 -77031.0661 -77031.0661 0.0000 -4181.7234 -4181.8232 329585.6008 -4181.7234 -4181.8232 PRESSURE: 3684 -4351.17 -74.1426 -72.66 -74.1426 -4380.34 24.5851 -72.66 24.5851 -3827.82 GPRESSURE: 3684 -4348.18 -72.1699 -73.3257 -70.5259 -4375.17 23.2252 -74.6445 26.2997 -3823.58 ENERGY: 3684 2610.3971 3614.3654 5539.6231 9.4694 -91283.4303 2478.3142 0.0000 0.0000 0.0000 -77031.2611 0.0000 -77031.2611 -77031.2611 0.0000 -4186.4405 -4182.3099 329585.6008 -4186.4405 -4182.3099 PRESSURE: 3685 -4361.21 -80.7269 -75.2707 -80.7269 -4396.85 25.6791 -75.2707 25.6791 -3835.33 GPRESSURE: 3685 -4346.75 -79.0098 -75.9303 -75.7597 -4383.49 23.089 -78.6745 25.8473 -3820.35 ENERGY: 3685 2616.1501 3616.7285 5539.5162 9.5498 -91290.1364 2479.3039 0.0000 0.0000 0.0000 -77028.8879 0.0000 -77028.8879 -77028.8879 0.0000 -4197.7937 -4183.5283 329585.6008 -4197.7937 -4183.5283 LINE MINIMIZER BRACKET: DX 0.00061114 0.00122228 DU -0.195036 2.3732 DUDX -1115.18 416.157 3497.77 PRESSURE: 3686 -4349.96 -73.2371 -72.2789 -73.2371 -4378.21 24.4303 -72.2789 24.4303 -3827.01 GPRESSURE: 3686 -4348.41 -71.2366 -72.9385 -69.8197 -4374.02 23.2446 -74.0587 26.3648 -3824.12 ENERGY: 3686 2609.8135 3614.0914 5539.6405 9.4601 -91282.5152 2478.1932 0.0000 0.0000 0.0000 -77031.3165 0.0000 -77031.3165 -77031.3165 0.0000 -4185.0610 -4182.1827 329585.6008 -4185.0610 -4182.1827 LINE MINIMIZER BRACKET: DX 0.000438195 0.000172945 DU -0.250412 0.0553757 DUDX -1115.18 -17.8062 416.157 PRESSURE: 3687 -4350.08 -73.3245 -72.3045 -73.3245 -4378.44 24.4478 -72.3045 24.4478 -3827.12 GPRESSURE: 3687 -4348.38 -71.3267 -72.9649 -69.8876 -4374.16 23.2446 -74.1054 26.3608 -3824.1 ENERGY: 3687 2609.8693 3614.1181 5539.6388 9.4610 -91282.6221 2478.2051 0.0000 0.0000 0.0000 -77031.3298 0.0000 -77031.3298 -77031.3298 0.0000 -4185.2150 -4182.2135 329585.6008 -4185.2150 -4182.2135 LINE MINIMIZER BRACKET: DX 1.72945e-05 0.000155651 DU -0.0133665 0.0687422 DUDX -17.8062 25.5943 416.157 PRESSURE: 3688 -4350.06 -73.3166 -72.2988 -73.3166 -4378.42 24.4443 -72.2988 24.4443 -3827.11 GPRESSURE: 3688 -4348.38 -71.3187 -72.959 -69.8815 -4374.15 23.2428 -74.0976 26.3593 -3824.1 ENERGY: 3688 2609.8637 3614.1154 5539.6389 9.4609 -91282.6105 2478.2039 0.0000 0.0000 0.0000 -77031.3277 0.0000 -77031.3277 -77031.3277 0.0000 -4185.1986 -4182.2093 329585.6008 -4185.1986 -4182.2093 LINE MINIMIZER BRACKET: DX 1.72945e-06 0.000155651 DU -0.00218472 0.0687422 DUDX 21.262 25.5943 416.157 PRESSURE: 3689 -4350.08 -73.3245 -72.3045 -73.3245 -4378.44 24.4478 -72.3045 24.4478 -3827.12 GPRESSURE: 3689 -4348.38 -71.3267 -72.9649 -69.8876 -4374.16 23.2446 -74.1054 26.3608 -3824.1 ENERGY: 3689 2609.8693 3614.1181 5539.6388 9.4610 -91282.6221 2478.2051 0.0000 0.0000 0.0000 -77031.3298 0.0000 -77031.3298 -77031.3298 0.0000 -4185.2150 -4182.2135 329585.6008 -4185.2150 -4182.2135 LINE MINIMIZER REDUCING GRADIENT FROM 2442.05 TO 2.44205 PRESSURE: 3690 -4348.99 -70.3375 -72.5947 -70.3375 -4375.41 25.5976 -72.5947 25.5976 -3827.79 GPRESSURE: 3690 -4348.01 -69.621 -71.913 -67.6376 -4372.69 24.4539 -74.1374 27.8362 -3824.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2609.6520 3614.0645 5539.5381 9.4208 -91283.6423 2478.4644 0.0000 0.0000 0.0000 -77032.5026 0.0000 -77032.5026 -77032.5026 0.0000 -4184.0631 -4181.7443 329585.6008 -4184.0631 -4181.7443 PRESSURE: 3691 -4348.46 -67.4158 -72.8302 -67.4158 -4372.94 26.7276 -72.8302 26.7276 -3828.97 GPRESSURE: 3691 -4347.65 -68.0028 -70.7945 -65.4914 -4371.27 25.6322 -74.1066 29.2965 -3825.01 ENERGY: 3691 2609.9688 3614.1700 5539.4482 9.3952 -91284.6780 2478.7704 0.0000 0.0000 0.0000 -77032.9255 0.0000 -77032.9255 -77032.9255 0.0000 -4183.4552 -4181.3085 329585.6008 -4183.4552 -4181.3085 PRESSURE: 3692 -4349.15 -61.4513 -73.4337 -61.4513 -4369.72 29.1592 -73.4337 29.1592 -3832.76 GPRESSURE: 3692 -4347.04 -64.7457 -68.6575 -61.2008 -4368.59 28.1624 -74.1447 32.3718 -3825.98 ENERGY: 3692 2612.2055 3614.8583 5539.3012 9.3879 -91286.8063 2479.5303 0.0000 0.0000 0.0000 -77031.5231 0.0000 -77031.5231 -77031.5231 0.0000 -4183.8767 -4180.5373 329585.6008 -4183.8767 -4180.5373 LINE MINIMIZER BRACKET: DX 0.0006257 0.0012514 DU -0.422883 1.40237 DUDX -1268.49 -91.9574 2272.87 PRESSURE: 3693 -4348.43 -66.8411 -72.9037 -66.8411 -4372.53 26.961 -72.9037 26.961 -3829.25 GPRESSURE: 3693 -4347.58 -67.6951 -70.5951 -65.0783 -4371 25.8753 -74.1249 29.5954 -3825.09 ENERGY: 3693 2610.0963 3614.2102 5539.4315 9.3918 -91284.8895 2478.8373 0.0000 0.0000 0.0000 -77032.9224 0.0000 -77032.9224 -77032.9224 0.0000 -4183.4017 -4181.2261 329585.6008 -4183.4017 -4181.2261 LINE MINIMIZER BRACKET: DX 0.0006257 0.00012514 DU -0.422883 0.00305935 DUDX -1268.49 -91.9574 143.643 PRESSURE: 3694 -4348.44 -67.185 -72.86 -67.185 -4372.78 26.8246 -72.86 26.8246 -3829.08 GPRESSURE: 3694 -4347.62 -67.8767 -70.717 -65.3247 -4371.17 25.7333 -74.1143 29.418 -3825.04 ENERGY: 3694 2610.0166 3614.1851 5539.4416 9.3938 -91284.7622 2478.7966 0.0000 0.0000 0.0000 -77032.9285 0.0000 -77032.9285 -77032.9285 0.0000 -4183.4323 -4181.2766 329585.6008 -4183.4323 -4181.2766 LINE MINIMIZER BRACKET: DX 4.94291e-05 7.5711e-05 DU -0.00305842 0.00611777 DUDX -91.9574 1.07329 143.643 LINE MINIMIZER REDUCING GRADIENT FROM 2591.24 TO 2.59124 PRESSURE: 3695 -4348.49 -64.8185 -72.8146 -64.8185 -4372.48 25.4126 -72.8146 25.4126 -3822.23 GPRESSURE: 3695 -4350.25 -66.7198 -69.75 -64.614 -4374.14 23.7919 -73.6996 27.2697 -3824.59 ENERGY: 3695 2608.6674 3613.4520 5539.3420 9.3958 -91284.1014 2479.2683 0.0000 0.0000 0.0000 -77033.9758 0.0000 -77033.9758 -77033.9758 0.0000 -4181.0674 -4182.9948 329585.6008 -4181.0674 -4182.9948 PRESSURE: 3696 -4349.3 -62.4154 -72.685 -62.4154 -4372.91 24.1152 -72.685 24.1152 -3816.05 GPRESSURE: 3696 -4353.07 -65.5442 -68.6872 -63.89 -4377.33 21.9564 -73.1938 25.2247 -3824.33 ENERGY: 3696 2607.9838 3612.8814 5539.2505 9.4080 -91283.5800 2479.7906 0.0000 0.0000 0.0000 -77034.2657 0.0000 -77034.2657 -77034.2657 0.0000 -4179.4203 -4184.9105 329585.6008 -4179.4203 -4184.9105 PRESSURE: 3697 -4352.89 -57.6762 -72.574 -57.6762 -4375.38 21.44 -72.574 21.44 -3805.52 GPRESSURE: 3697 -4358.98 -63.3119 -66.69 -62.5911 -4383.69 18.1965 -72.2995 21.0577 -3824.23 ENERGY: 3697 2608.6164 3612.2271 5539.0911 9.4629 -91282.6681 2480.9971 0.0000 0.0000 0.0000 -77032.2735 0.0000 -77032.2735 -77032.2735 0.0000 -4177.9325 -4188.9661 329585.6008 -4177.9325 -4188.9661 LINE MINIMIZER BRACKET: DX 0.000602611 0.00120522 DU -0.289893 1.99223 DUDX -1160.84 273.574 3158.96 PRESSURE: 3698 -4349.09 -62.8558 -72.7191 -62.8558 -4372.77 24.3401 -72.7191 24.3401 -3817.14 GPRESSURE: 3698 -4352.53 -65.7621 -68.8918 -64.0246 -4376.73 22.2802 -73.2971 25.5845 -3824.39 ENERGY: 3698 2608.0583 3612.9728 5539.2665 9.4050 -91283.6679 2479.6921 0.0000 0.0000 0.0000 -77034.2732 0.0000 -77034.2732 -77034.2732 0.0000 -4179.6700 -4184.5529 329585.6008 -4179.6700 -4184.5529 LINE MINIMIZER BRACKET: DX 0.000493381 0.000109231 DU -0.297403 0.00751002 DUDX -1160.84 13.2931 273.574 PRESSURE: 3699 -4349.02 -63.0553 -72.7265 -63.0553 -4372.72 24.4358 -72.7265 24.4358 -3817.65 GPRESSURE: 3699 -4352.31 -65.8604 -68.9771 -64.0864 -4376.46 22.4194 -73.3364 25.7431 -3824.43 ENERGY: 3699 2608.0991 3613.0158 5539.2738 9.4038 -91283.7151 2479.6481 0.0000 0.0000 0.0000 -77034.2745 0.0000 -77034.2745 -77034.2745 0.0000 -4179.7977 -4184.4002 329585.6008 -4179.7977 -4184.4002 LINE MINIMIZER BRACKET: DX 0.000444043 4.93381e-05 DU -0.298667 0.00126441 DUDX -1160.84 -104.304 13.2931 PRESSURE: 3700 -4349.04 -62.9702 -72.7317 -62.9702 -4372.73 24.398 -72.7317 24.398 -3817.44 GPRESSURE: 3700 -4352.39 -65.816 -68.9511 -64.057 -4376.56 22.364 -73.3284 25.6796 -3824.41 TIMING: 3700 CPU: 1432.54, 0.3817/step Wall: 1432.54, 0.3817/step, 0.0318083 hours remaining, 2553.117188 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 2608.0822 3612.9984 5539.2708 9.4043 -91283.6908 2479.6657 0.0000 0.0000 0.0000 -77034.2693 0.0000 -77034.2693 -77034.2693 0.0000 -4179.7397 -4184.4552 329585.6008 -4179.7397 -4184.4552 LINE MINIMIZER BRACKET: DX 0.000444043 1.98033e-05 DU -0.298667 0.00518557 DUDX -1160.84 -104.304 -57.0885 PRESSURE: 3701 -4349.02 -63.0553 -72.7265 -63.0553 -4372.72 24.4358 -72.7265 24.4358 -3817.65 GPRESSURE: 3701 -4352.31 -65.8604 -68.9771 -64.0864 -4376.46 22.4194 -73.3364 25.7431 -3824.43 ENERGY: 3701 2608.0991 3613.0158 5539.2738 9.4038 -91283.7151 2479.6481 0.0000 0.0000 0.0000 -77034.2745 0.0000 -77034.2745 -77034.2745 0.0000 -4179.7977 -4184.4002 329585.6008 -4179.7977 -4184.4002 LINE MINIMIZER REDUCING GRADIENT FROM 2855.55 TO 2.85555 PRESSURE: 3702 -4350.1 -65.3831 -72.1032 -65.3831 -4375.97 25.4525 -72.1032 25.4525 -3819.57 GPRESSURE: 3702 -4351.09 -68.0025 -68.1299 -67.1081 -4377.37 23.3977 -72.6103 25.952 -3826.82 ENERGY: 3702 2607.6793 3612.5443 5539.1980 9.4378 -91284.2652 2479.8695 0.0000 0.0000 0.0000 -77035.5363 0.0000 -77035.5363 -77035.5363 0.0000 -4181.8795 -4185.0923 329585.6008 -4181.8795 -4185.0923 PRESSURE: 3703 -4351.84 -67.7775 -71.3868 -67.7775 -4379.74 26.433 -71.3868 26.433 -3822.18 GPRESSURE: 3703 -4349.92 -70.2338 -67.1883 -70.2312 -4378.24 24.3405 -71.7837 26.1276 -3829.38 ENERGY: 3703 2607.9111 3612.2471 5539.1294 9.4776 -91284.8577 2480.1479 0.0000 0.0000 0.0000 -77035.9444 0.0000 -77035.9444 -77035.9444 0.0000 -4184.5866 -4185.8477 329585.6008 -4184.5866 -4185.8477 PRESSURE: 3704 -4357.33 -72.5504 -70.023 -72.5504 -4388.96 28.4956 -70.023 28.4956 -3829.01 GPRESSURE: 3704 -4347.83 -74.7195 -65.3573 -76.5426 -4379.91 26.3313 -70.2007 26.5764 -3834.59 ENERGY: 3704 2610.3359 3612.1756 5539.0137 9.5750 -91286.0863 2480.8880 0.0000 0.0000 0.0000 -77034.0982 0.0000 -77034.0982 -77034.0982 0.0000 -4191.7680 -4187.4432 329585.6008 -4191.7680 -4187.4432 LINE MINIMIZER BRACKET: DX 0.000579848 0.0011597 DU -0.408177 1.84624 DUDX -1378.05 105.755 3098.95 PRESSURE: 3705 -4351.61 -67.5336 -71.4653 -67.5336 -4379.32 26.3326 -71.4653 26.3326 -3821.88 GPRESSURE: 3705 -4350.01 -70.007 -67.2885 -69.9133 -4378.13 24.244 -71.8734 26.109 -3829.11 ENERGY: 3705 2607.8585 3612.2690 5539.1360 9.4734 -91284.7788 2480.1175 0.0000 0.0000 0.0000 -77035.9244 0.0000 -77035.9244 -77035.9244 0.0000 -4184.2670 -4185.7485 329585.6008 -4184.2670 -4185.7485 LINE MINIMIZER BRACKET: DX 5.79848e-05 0.0011597 DU -0.0199898 1.84624 DUDX -42.9302 105.755 3098.95 PRESSURE: 3706 -4351.81 -67.7544 -71.397 -67.7544 -4379.69 26.4194 -71.397 26.4194 -3822.14 GPRESSURE: 3706 -4349.93 -70.2123 -67.2007 -70.1996 -4378.23 24.3277 -71.7955 26.1234 -3829.35 ENERGY: 3706 2607.9046 3612.2496 5539.1302 9.4771 -91284.8496 2480.1443 0.0000 0.0000 0.0000 -77035.9437 0.0000 -77035.9437 -77035.9437 0.0000 -4184.5501 -4185.8374 329585.6008 -4184.5501 -4185.8374 LINE MINIMIZER BRACKET: DX 6.806e-06 0.0011597 DU -0.000695039 1.84624 DUDX 88.2864 105.755 3098.95 PRESSURE: 3707 -4351.84 -67.7775 -71.3868 -67.7775 -4379.74 26.433 -71.3868 26.433 -3822.18 GPRESSURE: 3707 -4349.92 -70.2338 -67.1883 -70.2312 -4378.24 24.3405 -71.7837 26.1276 -3829.38 ENERGY: 3707 2607.9111 3612.2471 5539.1294 9.4776 -91284.8577 2480.1479 0.0000 0.0000 0.0000 -77035.9444 0.0000 -77035.9444 -77035.9444 0.0000 -4184.5866 -4185.8477 329585.6008 -4184.5866 -4185.8477 LINE MINIMIZER REDUCING GRADIENT FROM 2924.91 TO 2.92491 PRESSURE: 3708 -4358.5 -65.9031 -72.9837 -65.9031 -4386.66 25.5011 -72.9837 25.5011 -3827.09 GPRESSURE: 3708 -4350.86 -67.9836 -68.6267 -68.2558 -4379.32 24.4834 -73.4236 25.9291 -3827.08 ENERGY: 3708 2609.0962 3612.4657 5539.0677 9.4904 -91287.6649 2480.3374 0.0000 0.0000 0.0000 -77037.2076 0.0000 -77037.2076 -77037.2076 0.0000 -4190.7502 -4185.7552 329585.6008 -4190.7502 -4185.7552 PRESSURE: 3709 -4365.93 -64.0692 -74.5976 -64.0692 -4394.29 24.6634 -74.5976 24.6634 -3832.45 GPRESSURE: 3709 -4351.93 -65.7924 -70.0724 -66.3512 -4380.49 24.7213 -75.0711 25.8285 -3824.68 ENERGY: 3709 2610.8107 3612.8116 5539.0134 9.5129 -91290.5172 2480.5979 0.0000 0.0000 0.0000 -77037.7707 0.0000 -77037.7707 -77037.7707 0.0000 -4197.5584 -4185.6984 329585.6008 -4197.5584 -4185.6984 PRESSURE: 3710 -4382.43 -60.4029 -77.7898 -60.4029 -4411.51 23.0337 -77.7898 23.0337 -3845.03 GPRESSURE: 3710 -4353.74 -61.4734 -72.9076 -62.6391 -4382.88 25.259 -78.2927 25.6854 -3820.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2615.8341 3613.8857 5538.9266 9.5869 -91296.2719 2481.3490 0.0000 0.0000 0.0000 -77036.6895 0.0000 -77036.6895 -77036.6895 0.0000 -4212.9920 -4185.5582 329585.6008 -4212.9920 -4185.5582 LINE MINIMIZER BRACKET: DX 0.000546978 0.00109396 DU -0.563155 1.08124 DUDX -1644 -354.719 2255.96 PRESSURE: 3711 -4367.99 -63.5992 -74.9975 -63.5992 -4396.38 24.4513 -74.9975 24.4513 -3833.97 GPRESSURE: 3711 -4352.19 -65.2305 -70.4266 -65.8681 -4380.76 24.7952 -75.478 25.8132 -3824.05 ENERGY: 3711 2611.3521 3612.9242 5539.0003 9.5204 -91291.2621 2480.6791 0.0000 0.0000 0.0000 -77037.7861 0.0000 -77037.7861 -77037.7861 0.0000 -4199.4449 -4185.6679 329585.6008 -4199.4449 -4185.6679 LINE MINIMIZER BRACKET: DX 0.00014446 0.000949496 DU -0.0153519 1.09659 DUDX -354.719 -12.6698 2255.96 PRESSURE: 3712 -4369.36 -63.3058 -75.2739 -63.3058 -4397.81 24.3023 -75.2739 24.3023 -3835.02 GPRESSURE: 3712 -4352.36 -64.8788 -70.672 -65.5673 -4380.98 24.8338 -75.7584 25.7914 -3823.68 ENERGY: 3712 2611.7281 3613.0031 5538.9919 9.5257 -91291.7743 2480.7354 0.0000 0.0000 0.0000 -77037.7902 0.0000 -77037.7902 -77037.7902 0.0000 -4200.7336 -4185.6743 329585.6008 -4200.7336 -4185.6743 LINE MINIMIZER BRACKET: DX 9.49496e-05 0.000854546 DU -0.00409027 1.10068 DUDX -12.6698 212.545 2255.96 PRESSURE: 3713 -4368.78 -63.4366 -75.1621 -63.4366 -4397.2 24.3521 -75.1621 24.3521 -3834.57 GPRESSURE: 3713 -4352.28 -65.0336 -70.5734 -65.7003 -4380.87 24.8052 -75.6454 25.7884 -3823.82 ENERGY: 3713 2611.5698 3612.9698 5538.9953 9.5235 -91291.5497 2480.7117 0.0000 0.0000 0.0000 -77037.7796 0.0000 -77037.7796 -77037.7796 0.0000 -4200.1820 -4185.6582 329585.6008 -4200.1820 -4185.6582 LINE MINIMIZER BRACKET: DX 3.94742e-05 0.000854546 DU -0.0105969 1.10068 DUDX 118.871 212.545 2255.96 PRESSURE: 3714 -4369.36 -63.3058 -75.2739 -63.3058 -4397.81 24.3023 -75.2739 24.3023 -3835.02 GPRESSURE: 3714 -4352.36 -64.8788 -70.672 -65.5673 -4380.98 24.8338 -75.7584 25.7914 -3823.68 ENERGY: 3714 2611.7281 3613.0031 5538.9919 9.5257 -91291.7743 2480.7354 0.0000 0.0000 0.0000 -77037.7902 0.0000 -77037.7902 -77037.7902 0.0000 -4200.7336 -4185.6743 329585.6008 -4200.7336 -4185.6743 LINE MINIMIZER REDUCING GRADIENT FROM 3111.53 TO 3.11153 PRESSURE: 3715 -4367.66 -64.5546 -73.6053 -64.5546 -4396.8 27.0334 -73.6053 27.0334 -3837.25 GPRESSURE: 3715 -4351.58 -66.4047 -68.7286 -66.3591 -4381.26 27.7332 -74.3341 29.0733 -3825.9 ENERGY: 3715 2611.7793 3612.5271 5538.9354 9.4826 -91292.9016 2481.2168 0.0000 0.0000 0.0000 -77038.9604 0.0000 -77038.9604 -77038.9604 0.0000 -4200.5689 -4186.2458 329585.6008 -4200.5689 -4186.2458 PRESSURE: 3716 -4366.75 -65.9285 -71.9235 -65.9285 -4396.62 29.7322 -71.9235 29.7322 -3840.2 GPRESSURE: 3716 -4350.91 -68.0594 -66.7711 -67.2926 -4381.69 30.6045 -72.8939 32.3263 -3828.24 ENERGY: 3716 2612.4102 3612.1836 5538.8852 9.4484 -91294.1617 2481.7811 0.0000 0.0000 0.0000 -77039.4532 0.0000 -77039.4532 -77039.4532 0.0000 -4201.1924 -4186.9466 329585.6008 -4201.1924 -4186.9466 PRESSURE: 3717 -4367.08 -68.8215 -68.6226 -68.8215 -4398.11 35.2724 -68.6226 35.2724 -3848.16 GPRESSURE: 3717 -4349.62 -71.5684 -62.9023 -69.3856 -4382.35 36.502 -70.0632 39.0094 -3833.18 ENERGY: 3717 2615.4134 3611.8939 5538.8039 9.4069 -91296.7994 2483.1816 0.0000 0.0000 0.0000 -77038.0996 0.0000 -77038.0996 -77038.0996 0.0000 -4204.4514 -4188.3817 329585.6008 -4204.4514 -4188.3817 LINE MINIMIZER BRACKET: DX 0.000519013 0.00103803 DU -0.492805 1.35364 DUDX -1645.53 -170.013 2822.49 PRESSURE: 3718 -4366.67 -66.1798 -71.5882 -66.1798 -4396.67 30.2812 -71.5882 30.2812 -3840.87 GPRESSURE: 3718 -4350.79 -68.3704 -66.3804 -67.4579 -4381.78 31.1875 -72.6046 32.9859 -3828.71 ENERGY: 3718 2612.6059 3612.1307 5538.8760 9.4427 -91294.4236 2481.9044 0.0000 0.0000 0.0000 -77039.4639 0.0000 -77039.4639 -77039.4639 0.0000 -4201.4041 -4187.0941 329585.6008 -4201.4041 -4187.0941 LINE MINIMIZER BRACKET: DX 0.000103803 0.000934223 DU -0.0106756 1.36432 DUDX -170.013 126.485 2822.49 PRESSURE: 3719 -4366.68 -66.1134 -71.6818 -66.1134 -4396.66 30.1276 -71.6818 30.1276 -3840.67 GPRESSURE: 3719 -4350.82 -68.2881 -66.4885 -67.4149 -4381.76 31.0246 -72.6856 32.8024 -3828.56 ENERGY: 3719 2612.5496 3612.1448 5538.8785 9.4442 -91294.3460 2481.8700 0.0000 0.0000 0.0000 -77039.4588 0.0000 -77039.4588 -77039.4588 0.0000 -4201.3368 -4187.0472 329585.6008 -4201.3368 -4187.0472 LINE MINIMIZER BRACKET: DX 2.86257e-05 0.000934223 DU -0.00507625 1.36432 DUDX 44.641 126.485 2822.49 PRESSURE: 3720 -4366.67 -66.1798 -71.5882 -66.1798 -4396.67 30.2812 -71.5882 30.2812 -3840.87 GPRESSURE: 3720 -4350.79 -68.3704 -66.3804 -67.4579 -4381.78 31.1875 -72.6046 32.9859 -3828.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2612.6059 3612.1307 5538.8760 9.4427 -91294.4236 2481.9044 0.0000 0.0000 0.0000 -77039.4639 0.0000 -77039.4639 -77039.4639 0.0000 -4201.4041 -4187.0941 329585.6008 -4201.4041 -4187.0941 LINE MINIMIZER REDUCING GRADIENT FROM 3042.24 TO 3.04224 PRESSURE: 3721 -4359.79 -66.2922 -72.2966 -66.2922 -4392.78 27.212 -72.2966 27.212 -3831.59 GPRESSURE: 3721 -4351.48 -68.6146 -67.7102 -67.1835 -4384.61 27.7487 -74.0883 29.4506 -3825.92 ENERGY: 3721 2610.5808 3611.6900 5538.8279 9.3940 -91293.3811 2482.2715 0.0000 0.0000 0.0000 -77040.6170 0.0000 -77040.6170 -77040.6170 0.0000 -4194.7191 -4187.3365 329585.6008 -4194.7191 -4187.3365 PRESSURE: 3722 -4353.72 -66.4875 -73.0111 -66.4875 -4389.52 24.2147 -73.0111 24.2147 -3822.86 GPRESSURE: 3722 -4352.35 -68.9388 -69.0487 -67.0063 -4387.42 24.3893 -75.5709 25.9885 -3823.11 ENERGY: 3722 2609.2927 3611.4203 5538.7867 9.3517 -91292.3803 2482.7186 0.0000 0.0000 0.0000 -77040.8103 0.0000 -77040.8103 -77040.8103 0.0000 -4188.6986 -4187.6276 329585.6008 -4188.6986 -4187.6276 PRESSURE: 3723 -4343.56 -66.9607 -74.4614 -66.9607 -4384.89 18.3039 -74.4614 18.3039 -3807.34 GPRESSURE: 3723 -4354.14 -69.6866 -71.736 -66.7755 -4393.04 17.7994 -78.5378 19.19 -3817.71 ENERGY: 3723 2608.9283 3611.3942 5538.7249 9.2865 -91290.4741 2483.8748 0.0000 0.0000 0.0000 -77038.2653 0.0000 -77038.2653 -77038.2653 0.0000 -4178.5963 -4188.2978 329585.6008 -4178.5963 -4188.2978 LINE MINIMIZER BRACKET: DX 0.000530476 0.00106095 DU -0.193288 2.54496 DUDX -1238.77 572.564 4229.99 PRESSURE: 3724 -4355.52 -66.4285 -72.8008 -66.4285 -4390.42 25.1209 -72.8008 25.1209 -3825.45 GPRESSURE: 3724 -4352.1 -68.8403 -68.6462 -67.0609 -4386.53 25.4037 -75.1269 27.0357 -3823.95 ENERGY: 3724 2609.6081 3611.4846 5538.7986 9.3639 -91292.6764 2482.5732 0.0000 0.0000 0.0000 -77040.8480 0.0000 -77040.8480 -77040.8480 0.0000 -4190.4617 -4187.5270 329585.6008 -4190.4617 -4187.5270 LINE MINIMIZER BRACKET: DX 0.000368387 0.000162088 DU -0.231034 0.0377457 DUDX -1238.77 18.1835 572.564 PRESSURE: 3725 -4355.93 -66.4158 -72.7555 -66.4158 -4390.65 25.3248 -72.7555 25.3248 -3826.05 GPRESSURE: 3725 -4352.04 -68.819 -68.5572 -67.0737 -4386.34 25.6328 -75.0278 27.2721 -3824.15 ENERGY: 3725 2609.6893 3611.5014 5538.8014 9.3668 -91292.7479 2482.5412 0.0000 0.0000 0.0000 -77040.8477 0.0000 -77040.8477 -77040.8477 0.0000 -4190.8753 -4187.5092 329585.6008 -4190.8753 -4187.5092 LINE MINIMIZER BRACKET: DX 3.68387e-05 0.000162088 DU -0.000286128 0.0377457 DUDX -107.655 18.1835 572.564 PRESSURE: 3726 -4355.66 -66.4248 -72.7799 -66.4248 -4390.51 25.196 -72.7799 25.196 -3825.67 GPRESSURE: 3726 -4352.08 -68.8327 -68.6106 -67.0659 -4386.47 25.4876 -75.0872 27.1224 -3824.03 ENERGY: 3726 2609.6361 3611.4904 5538.7996 9.3649 -91292.7073 2482.5619 0.0000 0.0000 0.0000 -77040.8544 0.0000 -77040.8544 -77040.8544 0.0000 -4190.6132 -4187.5276 329585.6008 -4190.6132 -4187.5276 LINE MINIMIZER BRACKET: DX 2.39323e-05 1.29064e-05 DU -0.00663881 0.00635269 DUDX -107.655 -25.922 18.1835 PRESSURE: 3727 -4355.65 -66.4258 -72.7823 -66.4258 -4390.5 25.1883 -72.7823 25.1883 -3825.65 GPRESSURE: 3727 -4352.08 -68.8342 -68.6145 -67.0659 -4386.48 25.4791 -75.0914 27.1135 -3824.02 ENERGY: 3727 2609.6333 3611.4898 5538.7995 9.3648 -91292.7055 2482.5631 0.0000 0.0000 0.0000 -77040.8550 0.0000 -77040.8550 -77040.8550 0.0000 -4190.5994 -4187.5290 329585.6008 -4190.5994 -4187.5290 LINE MINIMIZER BRACKET: DX 1.29064e-06 1.16158e-05 DU -0.000622031 0.00697472 DUDX -25.922 -21.5091 18.1835 PRESSURE: 3728 -4355.64 -66.4243 -72.7828 -66.4243 -4390.49 25.183 -72.7828 25.183 -3825.63 GPRESSURE: 3728 -4352.08 -68.8332 -68.6162 -67.0637 -4386.49 25.4731 -75.0938 27.1069 -3824.02 ENERGY: 3728 2609.6308 3611.4893 5538.7994 9.3648 -91292.7035 2482.5641 0.0000 0.0000 0.0000 -77040.8552 0.0000 -77040.8552 -77040.8552 0.0000 -4190.5867 -4187.5299 329585.6008 -4190.5867 -4187.5299 LINE MINIMIZER BRACKET: DX 1.16158e-06 1.04542e-05 DU -0.000231455 0.00720617 DUDX -21.5091 -17.5413 18.1835 PRESSURE: 3729 -4355.63 -66.4252 -72.7861 -66.4252 -4390.49 25.1769 -72.7861 25.1769 -3825.61 GPRESSURE: 3729 -4352.09 -68.8343 -68.6208 -67.0639 -4386.49 25.4665 -75.0987 27.0999 -3824.02 ENERGY: 3729 2609.6285 3611.4888 5538.7993 9.3647 -91292.7016 2482.5650 0.0000 0.0000 0.0000 -77040.8554 0.0000 -77040.8554 -77040.8554 0.0000 -4190.5752 -4187.5306 329585.6008 -4190.5752 -4187.5306 LINE MINIMIZER BRACKET: DX 1.04542e-06 9.40878e-06 DU -0.000171543 0.00737771 DUDX -17.5413 -13.9735 18.1835 PRESSURE: 3730 -4355.62 -66.4255 -72.7876 -66.4255 -4390.48 25.1712 -72.7876 25.1712 -3825.6 GPRESSURE: 3730 -4352.09 -68.8349 -68.6233 -67.0637 -4386.49 25.46 -75.1015 27.0933 -3824.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2609.6264 3611.4884 5538.7992 9.3646 -91292.6994 2482.5658 0.0000 0.0000 0.0000 -77040.8549 0.0000 -77040.8549 -77040.8549 0.0000 -4190.5642 -4187.5305 329585.6008 -4190.5642 -4187.5305 LINE MINIMIZER BRACKET: DX 1.04542e-06 9.40878e-07 DU -0.000171543 0.000464942 DUDX -17.5413 -13.9735 -10.7542 PRESSURE: 3731 -4355.63 -66.4252 -72.7861 -66.4252 -4390.49 25.1769 -72.7861 25.1769 -3825.61 GPRESSURE: 3731 -4352.09 -68.8343 -68.6208 -67.0639 -4386.49 25.4665 -75.0987 27.0999 -3824.02 ENERGY: 3731 2609.6285 3611.4888 5538.7993 9.3647 -91292.7016 2482.5650 0.0000 0.0000 0.0000 -77040.8554 0.0000 -77040.8554 -77040.8554 0.0000 -4190.5752 -4187.5306 329585.6008 -4190.5752 -4187.5306 LINE MINIMIZER REDUCING GRADIENT FROM 2341.9 TO 2.3419 PRESSURE: 3732 -4347.7 -68.7903 -73.1153 -68.7903 -4382.18 26.7439 -73.1153 26.7439 -3820.86 GPRESSURE: 3732 -4349.34 -70.3818 -69.7253 -68.9605 -4381.74 27.5578 -76.1575 28.6778 -3821.85 ENERGY: 3732 2608.4713 3611.6198 5538.7697 9.3614 -91292.7156 2482.5812 0.0000 0.0000 0.0000 -77041.9122 0.0000 -77041.9122 -77041.9122 0.0000 -4183.5796 -4184.3082 329585.6008 -4183.5796 -4184.3082 PRESSURE: 3733 -4340.37 -71.1528 -73.4089 -71.1528 -4374.3 28.3097 -73.4089 28.3097 -3816.75 GPRESSURE: 3733 -4346.73 -71.9208 -70.7878 -70.8563 -4376.96 29.6484 -77.1762 30.2596 -3819.9 ENERGY: 3733 2607.8336 3611.9172 5538.7490 9.3705 -91292.8092 2482.6493 0.0000 0.0000 0.0000 -77042.2896 0.0000 -77042.2896 -77042.2896 0.0000 -4177.1419 -4181.1957 329585.6008 -4177.1419 -4181.1957 PRESSURE: 3734 -4327.1 -75.9836 -73.9369 -75.9836 -4359.87 31.5024 -73.9369 31.5024 -3809.64 GPRESSURE: 3734 -4341.5 -75.0912 -72.8554 -74.7651 -4367.34 33.9124 -79.1501 33.5041 -3815.82 ENERGY: 3734 2608.1172 3613.0118 5538.7347 9.4264 -91292.9010 2482.9511 0.0000 0.0000 0.0000 -77040.6598 0.0000 -77040.6598 -77040.6598 0.0000 -4165.5374 -4174.8827 329585.6008 -4165.5374 -4174.8827 LINE MINIMIZER BRACKET: DX 0.000610259 0.00122052 DU -0.377335 1.62972 DUDX -1144.53 56.8907 2473.91 PRESSURE: 3735 -4341.08 -70.9077 -73.3722 -70.9077 -4375.06 28.1627 -73.3722 28.1627 -3817.16 GPRESSURE: 3735 -4346.99 -71.7576 -70.6756 -70.656 -4377.43 29.4487 -77.0671 30.1094 -3820.11 ENERGY: 3735 2607.8740 3611.8800 5538.7507 9.3690 -91292.8011 2482.6401 0.0000 0.0000 0.0000 -77042.2873 0.0000 -77042.2873 -77042.2873 0.0000 -4177.7663 -4181.5071 329585.6008 -4177.7663 -4181.5071 LINE MINIMIZER BRACKET: DX 6.10259e-05 0.00122052 DU -0.00223114 1.62972 DUDX -63.4221 56.8907 2473.91 PRESSURE: 3736 -4340.58 -71.0819 -73.4003 -71.0819 -4374.52 28.2644 -73.4003 28.2644 -3816.86 GPRESSURE: 3736 -4346.8 -71.8748 -70.7557 -70.7987 -4377.09 29.5868 -77.1456 30.2131 -3819.95 ENERGY: 3736 2607.8453 3611.9057 5538.7495 9.3701 -91292.7991 2482.6464 0.0000 0.0000 0.0000 -77042.2821 0.0000 -77042.2821 -77042.2821 0.0000 -4177.3225 -4181.2815 329585.6008 -4177.3225 -4181.2815 LINE MINIMIZER BRACKET: DX 1.85755e-05 0.00122052 DU -0.0074881 1.62972 DUDX 20.2629 56.8907 2473.91 PRESSURE: 3737 -4340.37 -71.1528 -73.4089 -71.1528 -4374.3 28.3097 -73.4089 28.3097 -3816.75 GPRESSURE: 3737 -4346.73 -71.9208 -70.7878 -70.8563 -4376.96 29.6484 -77.1762 30.2596 -3819.9 ENERGY: 3737 2607.8336 3611.9172 5538.7490 9.3705 -91292.8092 2482.6493 0.0000 0.0000 0.0000 -77042.2896 0.0000 -77042.2896 -77042.2896 0.0000 -4177.1419 -4181.1957 329585.6008 -4177.1419 -4181.1957 LINE MINIMIZER REDUCING GRADIENT FROM 2459.24 TO 2.45924 PRESSURE: 3738 -4341.48 -71.8138 -73.636 -71.8138 -4377.62 28.0632 -73.636 28.0632 -3819.15 GPRESSURE: 3738 -4346.97 -72.2891 -71.0383 -71.2257 -4379.07 28.9357 -76.8275 30.0397 -3819.84 ENERGY: 3738 2608.7399 3612.4158 5538.7711 9.3816 -91295.7525 2483.1551 0.0000 0.0000 0.0000 -77043.2890 0.0000 -77043.2890 -77043.2890 0.0000 -4179.4158 -4181.9604 329585.6008 -4179.4158 -4181.9604 PRESSURE: 3739 -4343.21 -72.5263 -73.8819 -72.5263 -4381.6 27.7386 -73.8819 27.7386 -3822.02 GPRESSURE: 3739 -4347.36 -72.6993 -71.2929 -71.6417 -4381.33 28.1492 -76.4908 29.7435 -3819.81 ENERGY: 3739 2610.1479 3613.0769 5538.8023 9.4011 -91298.7755 2483.7087 0.0000 0.0000 0.0000 -77043.6386 0.0000 -77043.6386 -77043.6386 0.0000 -4182.2787 -4182.8329 329585.6008 -4182.2787 -4182.8329 PRESSURE: 3740 -4348.09 -73.9324 -74.4424 -73.9324 -4391.16 27.1899 -74.4424 27.1899 -3829.43 GPRESSURE: 3740 -4348.08 -73.4715 -71.8582 -72.4336 -4385.97 26.6789 -75.8661 29.2602 -3820.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2614.4728 3614.8870 5538.8922 9.4654 -91304.8878 2484.9673 0.0000 0.0000 0.0000 -77042.2031 0.0000 -77042.2031 -77042.2031 0.0000 -4189.5605 -4184.6942 329585.6008 -4189.5605 -4184.6942 LINE MINIMIZER BRACKET: DX 0.000577982 0.00115596 DU -0.349635 1.43547 DUDX -1242.99 -22.0661 2437.22 PRESSURE: 3741 -4343.54 -72.662 -73.9354 -72.662 -4382.46 27.6747 -73.9354 27.6747 -3822.64 GPRESSURE: 3741 -4347.36 -72.7734 -71.348 -71.716 -4381.79 27.9922 -76.427 29.6848 -3819.79 ENERGY: 3741 2610.4898 3613.2286 5538.8097 9.4060 -91299.3552 2483.8253 0.0000 0.0000 0.0000 -77043.5958 0.0000 -77043.5958 -77043.5958 0.0000 -4182.8813 -4182.9793 329585.6008 -4182.8813 -4182.9793 LINE MINIMIZER BRACKET: DX 0.000577982 0.000115596 DU -0.349635 0.0427845 DUDX -1242.99 -22.0661 222.758 PRESSURE: 3742 -4343.25 -72.5381 -73.8899 -72.5381 -4381.69 27.7394 -73.8899 27.7394 -3822.09 GPRESSURE: 3742 -4347.36 -72.7044 -71.3014 -71.6472 -4381.38 28.14 -76.4872 29.745 -3819.81 ENERGY: 3742 2610.1812 3613.0917 5538.8031 9.4016 -91298.8377 2483.7202 0.0000 0.0000 0.0000 -77043.6399 0.0000 -77043.6399 -77043.6399 0.0000 -4182.3431 -4182.8526 329585.6008 -4182.3431 -4182.8526 LINE MINIMIZER BRACKET: DX 1.15596e-05 0.000104037 DU -0.00131671 0.0441012 DUDX -22.0661 2.38389 222.758 LINE MINIMIZER REDUCING GRADIENT FROM 2500.54 TO 2.50054 PRESSURE: 3743 -4343.61 -74.0243 -71.8819 -74.0243 -4382.21 28.676 -71.8819 28.676 -3821.86 GPRESSURE: 3743 -4345.99 -73.5084 -69.278 -72.5975 -4380.9 27.892 -73.6998 29.8834 -3818.18 ENERGY: 3743 2610.6302 3613.4306 5538.7852 9.3949 -91300.8980 2483.9988 0.0000 0.0000 0.0000 -77044.6582 0.0000 -77044.6582 -77044.6582 0.0000 -4182.5588 -4181.6903 329585.6008 -4182.5588 -4181.6903 PRESSURE: 3744 -4344.65 -75.5016 -69.8297 -75.5016 -4383.45 29.6692 -69.8297 29.6692 -3822.23 GPRESSURE: 3744 -4344.82 -74.2842 -67.2056 -73.5226 -4380.63 27.6998 -70.8667 30.0806 -3816.7 ENERGY: 3744 2611.5835 3613.8894 5538.7725 9.3934 -91303.1025 2484.3205 0.0000 0.0000 0.0000 -77045.1433 0.0000 -77045.1433 -77045.1433 0.0000 -4183.4427 -4180.7175 329585.6008 -4183.4427 -4180.7175 PRESSURE: 3745 -4348.37 -78.6913 -65.7498 -78.6913 -4387.36 31.6464 -65.7498 31.6464 -3824.61 GPRESSURE: 3745 -4342.69 -76.0279 -63.0907 -75.5707 -4380.05 27.3081 -65.2158 30.4686 -3814.01 ENERGY: 3745 2615.0054 3615.1674 5538.7622 9.4055 -91307.5806 2485.0984 0.0000 0.0000 0.0000 -77044.1417 0.0000 -77044.1417 -77044.1417 0.0000 -4186.7820 -4178.9184 329585.6008 -4186.7820 -4178.9184 LINE MINIMIZER BRACKET: DX 0.000575208 0.00115042 DU -0.485107 1.00159 DUDX -1361.33 -219.249 2076.58 PRESSURE: 3746 -4344.96 -75.8376 -69.411 -75.8376 -4383.77 29.8928 -69.411 29.8928 -3822.38 GPRESSURE: 3746 -4344.63 -74.4778 -66.7825 -73.7479 -4380.59 27.6858 -70.2926 30.1446 -3816.43 ENERGY: 3746 2611.8362 3613.9962 5538.7705 9.3937 -91303.5671 2484.3905 0.0000 0.0000 0.0000 -77045.1800 0.0000 -77045.1800 -77045.1800 0.0000 -4183.7054 -4180.5495 329585.6008 -4183.7054 -4180.5495 LINE MINIMIZER BRACKET: DX 0.000115713 0.0010347 DU -0.0366332 1.03823 DUDX -219.249 10.7652 2076.58 PRESSURE: 3747 -4344.93 -75.805 -69.4519 -75.805 -4383.75 29.8699 -69.4519 29.8699 -3822.38 GPRESSURE: 3747 -4344.65 -74.4599 -66.8243 -73.7272 -4380.61 27.6875 -70.3493 30.1372 -3816.47 ENERGY: 3747 2611.8100 3613.9853 5538.7707 9.3936 -91303.5270 2484.3834 0.0000 0.0000 0.0000 -77045.1839 0.0000 -77045.1839 -77045.1839 0.0000 -4183.6856 -4180.5734 329585.6008 -4183.6856 -4180.5734 LINE MINIMIZER BRACKET: DX 0.000104142 1.15713e-05 DU -0.0405263 0.0038931 DUDX -219.249 -12.2469 10.7652 PRESSURE: 3748 -4344.93 -75.8087 -69.4475 -75.8087 -4383.75 29.8717 -69.4475 29.8717 -3822.38 GPRESSURE: 3748 -4344.64 -74.4621 -66.8198 -73.7298 -4380.61 27.6869 -70.3434 30.1374 -3816.47 ENERGY: 3748 2611.8127 3613.9864 5538.7707 9.3936 -91303.5315 2484.3841 0.0000 0.0000 0.0000 -77045.1840 0.0000 -77045.1840 -77045.1840 0.0000 -4183.6881 -4180.5716 329585.6008 -4183.6881 -4180.5716 LINE MINIMIZER BRACKET: DX 1.15713e-06 1.04142e-05 DU -0.000146492 0.0040396 DUDX -12.2469 -9.9365 10.7652 PRESSURE: 3749 -4344.93 -75.8115 -69.4438 -75.8115 -4383.75 29.8735 -69.4438 29.8735 -3822.39 GPRESSURE: 3749 -4344.64 -74.4636 -66.8161 -73.7315 -4380.61 27.6866 -70.3383 30.1378 -3816.46 ENERGY: 3749 2611.8150 3613.9874 5538.7707 9.3936 -91303.5354 2484.3847 0.0000 0.0000 0.0000 -77045.1840 0.0000 -77045.1840 -77045.1840 0.0000 -4183.6903 -4180.5698 329585.6008 -4183.6903 -4180.5698 LINE MINIMIZER BRACKET: DX 1.15713e-06 1.04142e-06 DU -0.000146492 2.50819e-05 DUDX -12.2469 -9.9365 -7.86488 PRESSURE: 3750 -4344.93 -75.8087 -69.4475 -75.8087 -4383.75 29.8717 -69.4475 29.8717 -3822.38 GPRESSURE: 3750 -4344.64 -74.4621 -66.8198 -73.7298 -4380.61 27.6869 -70.3434 30.1374 -3816.47 TIMING: 3750 CPU: 1451.65, 0.382105/step Wall: 1451.65, 0.382105/step, 0.0265351 hours remaining, 2553.117188 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 2611.8127 3613.9864 5538.7707 9.3936 -91303.5315 2484.3841 0.0000 0.0000 0.0000 -77045.1840 0.0000 -77045.1840 -77045.1840 0.0000 -4183.6881 -4180.5716 329585.6008 -4183.6881 -4180.5716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER REDUCING GRADIENT FROM 3743.36 TO 3.74336 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 -4343.53 -77.0442 -72.1061 -77.0442 -4383.6 30.078 -72.1061 30.078 -3821.11 GPRESSURE: 3751 -4344.81 -74.2356 -69.8209 -74.024 -4381.62 28.3013 -73.0171 30.3864 -3815.85 ENERGY: 3751 2610.6064 3614.0093 5538.6841 9.4002 -91303.9154 2484.5867 0.0000 0.0000 0.0000 -77046.6286 0.0000 -77046.6286 -77046.6286 0.0000 -4182.7453 -4180.7643 329585.6008 -4182.7453 -4180.7643 PRESSURE: 3752 -4342.9 -78.2623 -74.7448 -78.2623 -4384.21 30.3409 -74.7448 30.3409 -3820.47 GPRESSURE: 3752 -4345.06 -73.9643 -72.8094 -74.2733 -4382.67 28.9769 -75.6665 30.6971 -3815.21 ENERGY: 3752 2609.9065 3614.1596 5538.6047 9.4165 -91304.3065 2484.8467 0.0000 0.0000 0.0000 -77047.3725 0.0000 -77047.3725 -77047.3725 0.0000 -4182.5272 -4180.9791 329585.6008 -4182.5272 -4180.9791 PRESSURE: 3753 -4343.9 -80.757 -79.9523 -80.757 -4387.81 30.9005 -79.9523 30.9005 -3821.36 GPRESSURE: 3753 -4345.69 -73.4146 -78.6959 -74.7695 -4384.91 30.3665 -80.8773 31.3656 -3814.06 ENERGY: 3753 2610.0322 3614.8429 5538.4677 9.4784 -91305.1967 2485.5468 0.0000 0.0000 0.0000 -77046.8287 0.0000 -77046.8287 -77046.8287 0.0000 -4184.3593 -4181.5507 329585.6008 -4184.3593 -4181.5507 LINE MINIMIZER BRACKET: DX 0.000468088 0.000936176 DU -0.743897 0.543852 DUDX -2300.43 -850.387 2077.76 PRESSURE: 3754 -4342.87 -78.9492 -76.2211 -78.9492 -4384.91 30.5276 -76.2211 30.5276 -3820.45 GPRESSURE: 3754 -4345.21 -73.7588 -74.4867 -74.3745 -4383.28 29.4108 -77.1459 30.9141 -3814.86 ENERGY: 3754 2609.7310 3614.3093 5538.5610 9.4308 -91304.5442 2485.0291 0.0000 0.0000 0.0000 -77047.4831 0.0000 -77047.4831 -77047.4831 0.0000 -4182.7424 -4181.1165 329585.6008 -4182.7424 -4181.1165 LINE MINIMIZER BRACKET: DX 0.000278105 0.000658071 DU -0.110524 0.654376 DUDX -850.387 14.8537 2077.76 PRESSURE: 3755 -4342.84 -78.8813 -76.0851 -78.8813 -4384.84 30.51 -76.0851 30.51 -3820.42 GPRESSURE: 3755 -4345.17 -73.7799 -74.3318 -74.3671 -4383.23 29.3686 -77.0101 30.8922 -3814.88 ENERGY: 3755 2609.7405 3614.2923 5538.5652 9.4292 -91304.5145 2485.0099 0.0000 0.0000 0.0000 -77047.4774 0.0000 -77047.4774 -77047.4774 0.0000 -4182.7026 -4181.0955 329585.6008 -4182.7026 -4181.0955 LINE MINIMIZER BRACKET: DX 2.78105e-05 0.000658071 DU -0.00564282 0.654376 DUDX -71.7158 14.8537 2077.76 PRESSURE: 3756 -4342.86 -78.9384 -76.2118 -78.9384 -4384.9 30.5234 -76.2118 30.5234 -3820.45 GPRESSURE: 3756 -4345.2 -73.7567 -74.4753 -74.3694 -4383.27 29.4042 -77.1369 30.9093 -3814.87 ENERGY: 3756 2609.7319 3614.3076 5538.5614 9.4307 -91304.5373 2485.0272 0.0000 0.0000 0.0000 -77047.4787 0.0000 -77047.4787 -77047.4787 0.0000 -4182.7337 -4181.1097 329585.6008 -4182.7337 -4181.1097 LINE MINIMIZER BRACKET: DX 2.78105e-06 0.000658071 DU -0.00438427 0.654376 DUDX 6.23117 14.8537 2077.76 PRESSURE: 3757 -4342.87 -78.9492 -76.2211 -78.9492 -4384.91 30.5276 -76.2211 30.5276 -3820.45 GPRESSURE: 3757 -4345.21 -73.7588 -74.4867 -74.3745 -4383.28 29.4108 -77.1459 30.9141 -3814.86 ENERGY: 3757 2609.7310 3614.3093 5538.5610 9.4308 -91304.5442 2485.0291 0.0000 0.0000 0.0000 -77047.4831 0.0000 -77047.4831 -77047.4831 0.0000 -4182.7424 -4181.1165 329585.6008 -4182.7424 -4181.1165 LINE MINIMIZER REDUCING GRADIENT FROM 3389.76 TO 3.38976 PRESSURE: 3758 -4341.9 -78.1497 -74.5698 -78.1497 -4381.94 29.5729 -74.5698 29.5729 -3821.51 GPRESSURE: 3758 -4346.84 -72.1234 -72.8987 -73.312 -4381.93 30.7912 -75.5055 32.4805 -3818.14 ENERGY: 3758 2608.8064 3613.6011 5538.4289 9.4380 -91304.6415 2485.6304 0.0000 0.0000 0.0000 -77048.7368 0.0000 -77048.7368 -77048.7368 0.0000 -4181.7827 -4182.3039 329585.6008 -4181.7827 -4182.3039 PRESSURE: 3759 -4341.64 -77.3958 -72.8782 -77.3958 -4379.68 28.6786 -72.8782 28.6786 -3823.33 GPRESSURE: 3759 -4348.52 -70.5208 -71.2709 -72.2803 -4380.61 32.2261 -73.8174 34.1091 -3821.55 ENERGY: 3759 2608.4923 3613.0230 5538.3029 9.4531 -91304.7763 2486.2835 0.0000 0.0000 0.0000 -77049.2216 0.0000 -77049.2216 -77049.2216 0.0000 -4181.5506 -4183.5586 329585.6008 -4181.5506 -4183.5586 PRESSURE: 3760 -4343.23 -75.7456 -69.3706 -75.7456 -4377.43 26.7965 -69.3706 26.7965 -3829.18 GPRESSURE: 3760 -4352.04 -67.1412 -67.9049 -70.0425 -4378.12 35.0097 -70.3196 37.2641 -3828.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2609.6999 3612.2573 5538.0693 9.5067 -91305.1725 2487.7529 0.0000 0.0000 0.0000 -77047.8864 0.0000 -77047.8864 -77047.8864 0.0000 -4183.2797 -4186.2797 329585.6008 -4183.2797 -4186.2797 LINE MINIMIZER BRACKET: DX 0.000489611 0.000979221 DU -0.484845 1.33529 DUDX -1801.91 -209.664 2998.08 PRESSURE: 3761 -4341.66 -77.2147 -72.5497 -77.2147 -4379.3 28.5076 -72.5497 28.5076 -3823.77 GPRESSURE: 3761 -4348.85 -70.1671 -70.9544 -72.0455 -4380.32 32.5226 -73.4913 34.4417 -3822.23 ENERGY: 3761 2608.5028 3612.9230 5538.2784 9.4570 -91304.7945 2486.4205 0.0000 0.0000 0.0000 -77049.2128 0.0000 -77049.2128 -77049.2128 0.0000 -4181.5757 -4183.8012 329585.6008 -4181.5757 -4183.8012 LINE MINIMIZER BRACKET: DX 0.000489611 9.79221e-05 DU -0.484845 0.00882647 DUDX -1801.91 -209.664 109.338 PRESSURE: 3762 -4341.63 -77.332 -72.7637 -77.332 -4379.54 28.6251 -72.7637 28.6251 -3823.47 GPRESSURE: 3762 -4348.63 -70.3979 -71.1601 -72.1982 -4380.51 32.3359 -73.7038 34.2322 -3821.77 ENERGY: 3762 2608.4931 3612.9874 5538.2943 9.4544 -91304.7769 2486.3311 0.0000 0.0000 0.0000 -77049.2164 0.0000 -77049.2164 -77049.2164 0.0000 -4181.5495 -4183.6363 329585.6008 -4181.5495 -4183.6363 LINE MINIMIZER BRACKET: DX 0.000489611 3.42406e-05 DU -0.484845 0.00520553 DUDX -1801.91 -209.664 -98.1925 PRESSURE: 3763 -4341.64 -77.3958 -72.8782 -77.3958 -4379.68 28.6786 -72.8782 28.6786 -3823.33 GPRESSURE: 3763 -4348.52 -70.5208 -71.2709 -72.2803 -4380.61 32.2261 -73.8174 34.1091 -3821.55 ENERGY: 3763 2608.4923 3613.0230 5538.3029 9.4531 -91304.7763 2486.2835 0.0000 0.0000 0.0000 -77049.2216 0.0000 -77049.2216 -77049.2216 0.0000 -4181.5506 -4183.5586 329585.6008 -4181.5506 -4183.5586 LINE MINIMIZER REDUCING GRADIENT FROM 2906.33 TO 2.90633 PRESSURE: 3764 -4345.5 -76.5815 -71.2546 -76.5815 -4384.77 27.2183 -71.2546 27.2183 -3823.54 GPRESSURE: 3764 -4349.81 -70.8052 -70.0382 -72.3866 -4384.22 30.7344 -72.1927 32.7149 -3822.03 ENERGY: 3764 2608.9691 3612.3924 5538.1880 9.4305 -91306.4406 2487.0025 0.0000 0.0000 0.0000 -77050.4581 0.0000 -77050.4581 -77050.4581 0.0000 -4184.6007 -4185.3514 329585.6008 -4184.6007 -4185.3514 PRESSURE: 3765 -4349.92 -75.7013 -69.5387 -75.7013 -4390.46 25.747 -69.5387 25.747 -3824.32 GPRESSURE: 3765 -4351.11 -71.025 -68.7154 -72.4145 -4387.88 29.2353 -70.4745 31.3155 -3822.6 ENERGY: 3765 2609.9360 3611.9015 5538.0802 9.4194 -91308.1256 2487.7605 0.0000 0.0000 0.0000 -77051.0280 0.0000 -77051.0280 -77051.0280 0.0000 -4188.2318 -4187.1949 329585.6008 -4188.2318 -4187.1949 PRESSURE: 3766 -4360.61 -74.0145 -66.186 -74.0145 -4403.71 22.8712 -66.186 22.8712 -3827.53 GPRESSURE: 3766 -4354.01 -71.5315 -66.1499 -72.5429 -4395.38 26.2987 -67.1212 28.5899 -3823.85 ENERGY: 3766 2613.3412 3611.3391 5537.8856 9.4311 -91311.5996 2489.3999 0.0000 0.0000 0.0000 -77050.2026 0.0000 -77050.2026 -77050.2026 0.0000 -4197.2823 -4191.0795 329585.6008 -4197.2823 -4191.0795 LINE MINIMIZER BRACKET: DX 0.000539989 0.00107998 DU -0.569934 0.8254 DUDX -1679.74 -450.468 2022.39 PRESSURE: 3767 -4351.75 -75.3889 -68.9249 -75.3889 -4392.76 25.2048 -68.9249 25.2048 -3824.76 GPRESSURE: 3767 -4351.67 -71.1224 -68.2459 -72.4408 -4389.28 28.6815 -69.8586 30.8005 -3822.83 ENERGY: 3767 2610.4191 3611.7550 5538.0419 9.4182 -91308.7825 2488.0518 0.0000 0.0000 0.0000 -77051.0965 0.0000 -77051.0965 -77051.0965 0.0000 -4189.7575 -4187.9231 329585.6008 -4189.7575 -4187.9231 LINE MINIMIZER BRACKET: DX 0.000200246 0.000879732 DU -0.0685012 0.893902 DUDX -450.468 6.64825 2022.39 PRESSURE: 3768 -4351.58 -75.4219 -68.9967 -75.4219 -4392.54 25.2582 -68.9967 25.2582 -3824.72 GPRESSURE: 3768 -4351.63 -71.1143 -68.3027 -72.4402 -4389.15 28.7368 -69.9307 30.8501 -3822.81 ENERGY: 3768 2610.3678 3611.7688 5538.0457 9.4182 -91308.7282 2488.0224 0.0000 0.0000 0.0000 -77051.1053 0.0000 -77051.1053 -77051.1053 0.0000 -4189.6148 -4187.8631 329585.6008 -4189.6148 -4187.8631 LINE MINIMIZER BRACKET: DX 0.000180222 2.00246e-05 DU -0.0772763 0.00877513 DUDX -450.468 -39.1382 6.64825 PRESSURE: 3769 -4351.6 -75.4216 -68.9921 -75.4216 -4392.57 25.2523 -68.9921 25.2523 -3824.73 GPRESSURE: 3769 -4351.63 -71.1183 -68.2995 -72.4433 -4389.17 28.7306 -69.926 30.8448 -3822.81 ENERGY: 3769 2610.3729 3611.7674 5538.0453 9.4182 -91308.7348 2488.0253 0.0000 0.0000 0.0000 -77051.1056 0.0000 -77051.1056 -77051.1056 0.0000 -4189.6304 -4187.8704 329585.6008 -4189.6304 -4187.8704 LINE MINIMIZER BRACKET: DX 2.00246e-06 1.80222e-05 DU -0.000343472 0.0091186 DUDX -39.1382 -34.5655 6.64825 PRESSURE: 3770 -4351.62 -75.4201 -68.9879 -75.4201 -4392.58 25.2478 -68.9879 25.2478 -3824.73 GPRESSURE: 3770 -4351.64 -71.1205 -68.2965 -72.4448 -4389.17 28.726 -69.9218 30.8406 -3822.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2610.3775 3611.7662 5538.0450 9.4182 -91308.7382 2488.0280 0.0000 0.0000 0.0000 -77051.1034 0.0000 -77051.1034 -77051.1034 0.0000 -4189.6415 -4187.8742 329585.6008 -4189.6415 -4187.8742 LINE MINIMIZER BRACKET: DX 2.00246e-06 1.80222e-06 DU -0.000343472 0.00225151 DUDX -39.1382 -34.5655 -30.4594 PRESSURE: 3771 -4351.6 -75.4216 -68.9921 -75.4216 -4392.57 25.2523 -68.9921 25.2523 -3824.73 GPRESSURE: 3771 -4351.63 -71.1183 -68.2995 -72.4433 -4389.17 28.7306 -69.926 30.8448 -3822.81 ENERGY: 3771 2610.3729 3611.7674 5538.0453 9.4182 -91308.7348 2488.0253 0.0000 0.0000 0.0000 -77051.1056 0.0000 -77051.1056 -77051.1056 0.0000 -4189.6304 -4187.8704 329585.6008 -4189.6304 -4187.8704 LINE MINIMIZER REDUCING GRADIENT FROM 3175.24 TO 3.17524 PRESSURE: 3772 -4356.36 -74.6526 -69.6786 -74.6526 -4393.18 27.5808 -69.6786 27.5808 -3828.93 GPRESSURE: 3772 -4351.88 -71.9158 -69.5476 -73.1286 -4386.46 29.4381 -70.8373 30.9215 -3823.6 ENERGY: 3772 2611.0479 3611.6064 5537.9546 9.4084 -91310.7801 2488.4726 0.0000 0.0000 0.0000 -77052.2902 0.0000 -77052.2902 -77052.2902 0.0000 -4192.8235 -4187.3149 329585.6008 -4192.8235 -4187.3149 PRESSURE: 3773 -4361.82 -73.9104 -70.3712 -73.9104 -4394.53 29.9264 -70.3712 29.9264 -3833.85 GPRESSURE: 3773 -4352.23 -72.7315 -70.8072 -73.8334 -4383.86 30.1626 -71.7687 31.0165 -3824.54 ENERGY: 3773 2612.2765 3611.5977 5537.8724 9.4095 -91312.9020 2488.9662 0.0000 0.0000 0.0000 -77052.7797 0.0000 -77052.7797 -77052.7797 0.0000 -4196.7327 -4186.8780 329585.6008 -4196.7327 -4186.8780 PRESSURE: 3774 -4374.72 -72.5235 -71.6287 -72.5235 -4399.4 34.5878 -71.6287 34.5878 -3845.36 GPRESSURE: 3774 -4353.19 -74.456 -73.2367 -75.3154 -4378.9 31.564 -73.5234 31.1484 -3826.4 ENERGY: 3774 2616.4007 3612.0377 5537.7336 9.4439 -91317.2077 2490.1021 0.0000 0.0000 0.0000 -77051.4897 0.0000 -77051.4897 -77051.4897 0.0000 -4206.4954 -4186.1637 329585.6008 -4206.4954 -4186.1637 LINE MINIMIZER BRACKET: DX 0.000498896 0.000997792 DU -0.489484 1.29003 DUDX -1689.65 -197.797 2814.63 PRESSURE: 3775 -4362.98 -73.7525 -70.4943 -73.7525 -4394.94 30.3795 -70.4943 30.3795 -3834.87 GPRESSURE: 3775 -4352.31 -72.8865 -71.0464 -73.9629 -4383.4 30.291 -71.9388 31.0171 -3824.7 ENERGY: 3775 2612.5887 3611.6143 5537.8570 9.4110 -91313.3337 2489.0707 0.0000 0.0000 0.0000 -77052.7921 0.0000 -77052.7921 -77052.7921 0.0000 -4197.5981 -4186.8023 329585.6008 -4197.5981 -4186.8023 LINE MINIMIZER BRACKET: DX 9.97792e-05 0.000898013 DU -0.0123504 1.30238 DUDX -197.797 101.713 2814.63 PRESSURE: 3776 -4362.7 -73.7902 -70.4791 -73.7902 -4394.85 30.2679 -70.4791 30.2679 -3834.65 GPRESSURE: 3776 -4352.28 -72.8534 -71.0056 -73.9362 -4383.51 30.253 -71.9128 31.0078 -3824.67 ENERGY: 3776 2612.5164 3611.6100 5537.8604 9.4106 -91313.2365 2489.0470 0.0000 0.0000 0.0000 -77052.7922 0.0000 -77052.7922 -77052.7922 0.0000 -4197.4009 -4186.8194 329585.6008 -4197.4009 -4186.8194 LINE MINIMIZER BRACKET: DX 7.72753e-05 2.25039e-05 DU -0.0124451 9.46215e-05 DUDX -197.797 34.0705 101.713 PRESSURE: 3777 -4362.62 -73.7981 -70.4752 -73.7981 -4394.82 30.2293 -70.4752 30.2293 -3834.57 GPRESSURE: 3777 -4352.28 -72.8372 -70.9928 -73.9219 -4383.54 30.2393 -71.9053 31.0044 -3824.67 ENERGY: 3777 2612.4918 3611.6086 5537.8616 9.4105 -91313.2058 2489.0389 0.0000 0.0000 0.0000 -77052.7945 0.0000 -77052.7945 -77052.7945 0.0000 -4197.3366 -4186.8285 329585.6008 -4197.3366 -4186.8285 LINE MINIMIZER BRACKET: DX 6.95478e-05 7.72753e-06 DU -0.014792 0.00234692 DUDX -197.797 10.7927 34.0705 PRESSURE: 3778 -4362.55 -73.8034 -70.4661 -73.8034 -4394.79 30.2024 -70.4661 30.2024 -3834.5 GPRESSURE: 3778 -4352.28 -72.8204 -70.9759 -73.9066 -4383.58 30.2343 -71.8926 31.0093 -3824.65 ENERGY: 3778 2612.4698 3611.6074 5537.8627 9.4104 -91313.1794 2489.0316 0.0000 0.0000 0.0000 -77052.7976 0.0000 -77052.7976 -77052.7976 0.0000 -4197.2803 -4186.8383 329585.6008 -4197.2803 -4186.8383 LINE MINIMIZER BRACKET: DX 6.2593e-05 6.95478e-06 DU -0.0179228 0.00313078 DUDX -197.797 -10.082 10.7927 PRESSURE: 3779 -4362.56 -73.8023 -70.4662 -73.8023 -4394.79 30.2056 -70.4662 30.2056 -3834.51 GPRESSURE: 3779 -4352.29 -72.8214 -70.9766 -73.9075 -4383.57 30.2353 -71.893 31.0093 -3824.66 ENERGY: 3779 2612.4720 3611.6075 5537.8626 9.4104 -91313.1829 2489.0323 0.0000 0.0000 0.0000 -77052.7982 0.0000 -77052.7982 -77052.7982 0.0000 -4197.2869 -4186.8384 329585.6008 -4197.2869 -4186.8384 LINE MINIMIZER BRACKET: DX 6.95478e-07 6.2593e-06 DU -0.00055569 0.00368647 DUDX -10.082 -7.99209 10.7927 PRESSURE: 3780 -4362.57 -73.8027 -70.468 -73.8027 -4394.8 30.208 -70.468 30.208 -3834.52 GPRESSURE: 3780 -4352.29 -72.8238 -70.9788 -73.9096 -4383.57 30.2357 -71.8951 31.0088 -3824.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2612.4739 3611.6076 5537.8625 9.4104 -91313.1867 2489.0329 0.0000 0.0000 0.0000 -77052.7994 0.0000 -77052.7994 -77052.7994 0.0000 -4197.2937 -4186.8393 329585.6008 -4197.2937 -4186.8393 LINE MINIMIZER BRACKET: DX 6.2593e-07 5.63337e-06 DU -0.00120816 0.00489463 DUDX -7.99209 -6.11826 10.7927 PRESSURE: 3781 -4362.57 -73.8019 -70.4687 -73.8019 -4394.8 30.2106 -70.4687 30.2106 -3834.52 GPRESSURE: 3781 -4352.29 -72.8247 -70.9803 -73.9105 -4383.57 30.2365 -71.8961 31.0089 -3824.66 ENERGY: 3781 2612.4757 3611.6077 5537.8624 9.4104 -91313.1891 2489.0335 0.0000 0.0000 0.0000 -77052.7994 0.0000 -77052.7994 -77052.7994 0.0000 -4197.2986 -4186.8388 329585.6008 -4197.2986 -4186.8388 LINE MINIMIZER BRACKET: DX 5.63337e-07 5.07003e-06 DU -1.63083e-05 0.00491094 DUDX -6.11826 -4.42755 10.7927 PRESSURE: 3782 -4362.58 -73.8026 -70.4707 -73.8026 -4394.8 30.2127 -70.4707 30.2127 -3834.53 GPRESSURE: 3782 -4352.29 -72.8272 -70.983 -73.9131 -4383.57 30.2373 -71.8987 31.0089 -3824.66 ENERGY: 3782 2612.4773 3611.6078 5537.8623 9.4104 -91313.1921 2489.0341 0.0000 0.0000 0.0000 -77052.8002 0.0000 -77052.8002 -77052.8002 0.0000 -4197.3038 -4186.8389 329585.6008 -4197.3038 -4186.8389 LINE MINIMIZER BRACKET: DX 5.07003e-07 4.56303e-06 DU -0.000773868 0.0056848 DUDX -4.42755 -2.91418 10.7927 LINE MINIMIZER REDUCING GRADIENT FROM 3070.47 TO 3.07047 PRESSURE: 3783 -4360.17 -71.1453 -70.7069 -71.1453 -4393.1 29.7956 -70.7069 29.7956 -3831.49 GPRESSURE: 3783 -4350.62 -71.0216 -71.395 -72.579 -4383.17 30.0419 -71.8002 30.5069 -3822 ENERGY: 3783 2612.0839 3611.0522 5537.7438 9.4359 -91313.8189 2489.5088 0.0000 0.0000 0.0000 -77053.9943 0.0000 -77053.9943 -77053.9943 0.0000 -4194.9209 -4185.2619 329585.6008 -4194.9209 -4185.2619 PRESSURE: 3784 -4358.44 -68.4665 -70.942 -68.4665 -4392.07 29.4637 -70.942 29.4637 -3829.15 GPRESSURE: 3784 -4349.05 -69.1943 -71.8127 -71.2139 -4382.8 29.9219 -71.707 30.0884 -3819.51 ENERGY: 3784 2612.1856 3610.6385 5537.6335 9.4721 -91314.5117 2490.0328 0.0000 0.0000 0.0000 -77054.5492 0.0000 -77054.5492 -77054.5492 0.0000 -4193.2202 -4183.7835 329585.6008 -4193.2202 -4183.7835 PRESSURE: 3785 -4356.79 -63.1272 -71.3945 -63.1272 -4391.94 28.7314 -71.3945 28.7314 -3826.18 GPRESSURE: 3785 -4345.97 -65.5552 -72.6511 -68.4955 -4382.11 29.601 -71.5178 29.1678 -3814.57 ENERGY: 3785 2613.8800 3610.2368 5537.4376 9.5764 -91315.9087 2491.2393 0.0000 0.0000 0.0000 -77053.5386 0.0000 -77053.5386 -77053.5386 0.0000 -4191.6376 -4180.8845 329585.6008 -4191.6376 -4180.8845 LINE MINIMIZER BRACKET: DX 0.00050169 0.00100338 DU -0.554928 1.01064 DUDX -1729.48 -381.545 2342.98 PRESSURE: 3786 -4358.05 -67.7323 -71.0103 -67.7323 -4391.88 29.3542 -71.0103 29.3542 -3828.57 GPRESSURE: 3786 -4348.6 -68.6941 -71.9333 -70.8393 -4382.68 29.8712 -71.6857 29.957 -3818.79 ENERGY: 3786 2612.3004 3610.5497 5537.6046 9.4839 -91314.6808 2490.1857 0.0000 0.0000 0.0000 -77054.5566 0.0000 -77054.5566 -77054.5566 0.0000 -4192.8337 -4183.3553 329585.6008 -4192.8337 -4183.3553 LINE MINIMIZER BRACKET: DX 0.000137831 0.000865548 DU -0.00733543 1.01798 DUDX -381.545 -9.92401 2342.98 PRESSURE: 3787 -4357.89 -67.2676 -71.0706 -67.2676 -4391.81 29.293 -71.0706 29.293 -3828.26 GPRESSURE: 3787 -4348.38 -68.3759 -72.0248 -70.6008 -4382.63 29.8451 -71.6895 29.8802 -3818.37 ENERGY: 3787 2612.3916 3610.4994 5537.5868 9.4918 -91314.8215 2490.2837 0.0000 0.0000 0.0000 -77054.5682 0.0000 -77054.5682 -77054.5682 0.0000 -4192.6546 -4183.1274 329585.6008 -4192.6546 -4183.1274 LINE MINIMIZER BRACKET: DX 8.65548e-05 0.000778994 DU -0.01162 1.0296 DUDX -9.92401 223.816 2342.98 PRESSURE: 3788 -4357.94 -67.4123 -71.06 -67.4123 -4391.83 29.3079 -71.06 29.3079 -3828.35 GPRESSURE: 3788 -4348.44 -68.4744 -72.0043 -70.6739 -4382.64 29.8488 -71.6966 29.9007 -3818.5 ENERGY: 3788 2612.3615 3610.5147 5537.5924 9.4893 -91314.7745 2490.2529 0.0000 0.0000 0.0000 -77054.5638 0.0000 -77054.5638 -77054.5638 0.0000 -4192.7050 -4183.1947 329585.6008 -4192.7050 -4183.1947 LINE MINIMIZER BRACKET: DX 2.70514e-05 0.000778994 DU -0.00440991 1.0296 DUDX 150.71 223.816 2342.98 PRESSURE: 3789 -4357.89 -67.2676 -71.0706 -67.2676 -4391.81 29.293 -71.0706 29.293 -3828.26 GPRESSURE: 3789 -4348.38 -68.3759 -72.0248 -70.6008 -4382.63 29.8451 -71.6895 29.8802 -3818.37 ENERGY: 3789 2612.3916 3610.4994 5537.5868 9.4918 -91314.8215 2490.2837 0.0000 0.0000 0.0000 -77054.5682 0.0000 -77054.5682 -77054.5682 0.0000 -4192.6546 -4183.1274 329585.6008 -4192.6546 -4183.1274 LINE MINIMIZER REDUCING GRADIENT FROM 3412.67 TO 3.41267 PRESSURE: 3790 -4355.45 -68.5031 -70.5639 -68.5031 -4388.95 28.7785 -70.5639 28.7785 -3822.1 GPRESSURE: 3790 -4348.83 -70.1605 -71.2825 -72.5823 -4383.8 29.888 -70.043 30.3883 -3815.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2611.6605 3609.9239 5537.5002 9.5247 -91315.3731 2491.0428 0.0000 0.0000 0.0000 -77055.7210 0.0000 -77055.7210 -77055.7210 0.0000 -4188.8337 -4182.5901 329585.6008 -4188.8337 -4182.5901 PRESSURE: 3791 -4353.94 -69.721 -70.0911 -69.721 -4386.94 28.3325 -70.0911 28.3325 -3816.68 GPRESSURE: 3791 -4349.53 -71.9347 -70.5796 -74.544 -4385.07 29.9912 -68.4379 30.9558 -3812 ENERGY: 3791 2611.4432 3609.4891 5537.4231 9.5687 -91316.0425 2491.8676 0.0000 0.0000 0.0000 -77056.2508 0.0000 -77056.2508 -77056.2508 0.0000 -4185.8526 -4182.1999 329585.6008 -4185.8526 -4182.1999 PRESSURE: 3792 -4352.79 -72.1059 -69.0829 -72.1059 -4385.34 27.4751 -69.0829 27.4751 -3808 GPRESSURE: 3792 -4350.76 -75.4491 -69.1339 -78.4129 -4387.77 30.1868 -65.1751 32.0938 -3805.92 ENERGY: 3792 2612.5542 3609.0418 5537.2967 9.6905 -91317.4326 2493.7329 0.0000 0.0000 0.0000 -77055.1165 0.0000 -77055.1165 -77055.1165 0.0000 -4182.0420 -4181.4828 329585.6008 -4182.0420 -4181.4828 LINE MINIMIZER BRACKET: DX 0.000455481 0.000910961 DU -0.529803 1.13429 DUDX -1872.09 -320.434 2826.32 PRESSURE: 3793 -4353.73 -69.9729 -69.9833 -69.9729 -4386.61 28.2636 -69.9833 28.2636 -3815.71 GPRESSURE: 3793 -4349.7 -72.302 -70.4234 -74.9489 -4385.32 30.0308 -68.1007 31.0924 -3811.42 ENERGY: 3793 2611.4621 3609.4175 5537.4085 9.5791 -91316.2004 2492.0449 0.0000 0.0000 0.0000 -77056.2883 0.0000 -77056.2883 -77056.2883 0.0000 -4185.3531 -4182.1452 329585.6008 -4185.3531 -4182.1452 LINE MINIMIZER BRACKET: DX 9.32247e-05 0.000817736 DU -0.0375502 1.17184 DUDX -320.434 -1.44215 2826.32 LINE MINIMIZER REDUCING GRADIENT FROM 2944.35 TO 2.94435 PRESSURE: 3794 -4349.77 -69.5198 -70.0801 -69.5198 -4384.1 29.658 -70.0801 29.658 -3814.35 GPRESSURE: 3794 -4345.6 -71.8521 -70.2266 -74.4159 -4383.94 30.545 -67.5086 31.5617 -3810.75 ENERGY: 3794 2611.1338 3609.7246 5537.3526 9.5510 -91317.7268 2492.5276 0.0000 0.0000 0.0000 -77057.4372 0.0000 -77057.4372 -77057.4372 0.0000 -4182.7378 -4180.0967 329585.6008 -4182.7378 -4180.0967 PRESSURE: 3795 -4346.4 -69.0838 -70.1885 -69.0838 -4382.31 31.1223 -70.1885 31.1223 -3813.46 GPRESSURE: 3795 -4341.54 -71.4105 -70.0351 -73.8928 -4382.66 31.1225 -66.9309 32.0914 -3810.03 ENERGY: 3795 2611.2914 3610.1539 5537.3062 9.5355 -91319.2747 2493.0684 0.0000 0.0000 0.0000 -77057.9191 0.0000 -77057.9191 -77057.9191 0.0000 -4180.7226 -4178.0784 329585.6008 -4180.7226 -4178.0784 PRESSURE: 3796 -4341.33 -68.1204 -70.4247 -68.1204 -4380.64 34.0304 -70.4247 34.0304 -3813.69 GPRESSURE: 3796 -4333.42 -70.4242 -69.6887 -72.7332 -4380.2 32.2001 -65.8006 33.0757 -3808.98 ENERGY: 3796 2613.0646 3611.3794 5537.2417 9.5421 -91322.4981 2494.3397 0.0000 0.0000 0.0000 -77056.9305 0.0000 -77056.9305 -77056.9305 0.0000 -4178.5543 -4174.2019 329585.6008 -4178.5543 -4174.2019 LINE MINIMIZER BRACKET: DX 0.000506648 0.0010133 DU -0.481928 0.988635 DUDX -1646.36 -341.127 2296.44 PRESSURE: 3797 -4345.58 -68.9553 -70.2232 -68.9553 -4381.96 31.4938 -70.2232 31.4938 -3813.34 GPRESSURE: 3797 -4340.46 -71.2784 -69.994 -73.7404 -4382.36 31.261 -66.7868 32.2164 -3809.86 ENERGY: 3797 2611.4115 3610.2850 5537.2958 9.5335 -91319.6766 2493.2185 0.0000 0.0000 0.0000 -77057.9323 0.0000 -77057.9323 -77057.9323 0.0000 -4180.2951 -4177.5589 329585.6008 -4180.2951 -4177.5589 LINE MINIMIZER BRACKET: DX 0.000131252 0.000882044 DU -0.0131875 1.00182 DUDX -341.127 -1.79479 2296.44 LINE MINIMIZER REDUCING GRADIENT FROM 2870.38 TO 2.87038 PRESSURE: 3798 -4346.53 -69.5157 -71.772 -69.5157 -4381.46 32.9966 -71.772 32.9966 -3812.07 GPRESSURE: 3798 -4340.99 -71.349 -71.0252 -73.4674 -4380.65 32.3904 -68.0589 32.7355 -3807.79 ENERGY: 3798 2611.5601 3610.9441 5537.1835 9.4803 -91322.0735 2493.8504 0.0000 0.0000 0.0000 -77059.0551 0.0000 -77059.0551 -77059.0551 0.0000 -4180.0190 -4176.4757 329585.6008 -4180.0190 -4176.4757 PRESSURE: 3799 -4348.01 -70.0172 -73.3594 -70.0172 -4381.5 34.5579 -73.3594 34.5579 -3811.46 GPRESSURE: 3799 -4341.5 -71.3575 -72.1039 -73.1304 -4378.9 33.5583 -69.3791 33.2966 -3805.86 ENERGY: 3799 2612.1731 3611.7588 5537.0805 9.4426 -91324.4848 2494.5439 0.0000 0.0000 0.0000 -77059.4860 0.0000 -77059.4860 -77059.4860 0.0000 -4180.3225 -4175.4194 329585.6008 -4180.3225 -4175.4194 PRESSURE: 3800 -4352.65 -71.179 -76.4225 -71.179 -4383.5 37.8307 -76.4225 37.8307 -3811.78 GPRESSURE: 3800 -4342.6 -71.5307 -74.1735 -72.5906 -4375.55 35.9821 -71.9256 34.5092 -3801.93 TIMING: 3800 CPU: 1471.04, 0.387962/step Wall: 1471.04, 0.387962/step, 0.0215534 hours remaining, 2553.117188 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 2614.7966 3613.8549 5536.9026 9.4136 -91329.3382 2496.1307 0.0000 0.0000 0.0000 -77058.2397 0.0000 -77058.2397 -77058.2397 0.0000 -4182.6416 -4173.3587 329585.6008 -4182.6416 -4173.3587 LINE MINIMIZER BRACKET: DX 0.000507673 0.00101535 DU -0.430916 1.24626 DUDX -1537.31 -194.943 2522.85 PRESSURE: 3801 -4348.42 -70.1293 -73.66 -70.1293 -4381.62 34.8542 -73.66 34.8542 -3811.39 GPRESSURE: 3801 -4341.66 -71.3689 -72.3034 -73.0731 -4378.59 33.7732 -69.625 33.3914 -3805.46 ENERGY: 3801 2612.3515 3611.9404 5537.0610 9.4369 -91324.9886 2494.6902 0.0000 0.0000 0.0000 -77059.5085 0.0000 -77059.5085 -77059.5085 0.0000 -4180.4758 -4175.2335 329585.6008 -4180.4758 -4175.2335 LINE MINIMIZER BRACKET: DX 0.000101535 0.000913812 DU -0.0225308 1.26879 DUDX -194.943 74.6932 2522.85 PRESSURE: 3802 -4348.37 -70.1178 -73.6211 -70.1178 -4381.62 34.822 -73.6211 34.822 -3811.4 GPRESSURE: 3802 -4341.64 -71.3695 -72.2768 -73.0828 -4378.65 33.7516 -69.5936 33.3844 -3805.51 ENERGY: 3802 2612.3280 3611.9172 5537.0634 9.4376 -91324.9317 2494.6717 0.0000 0.0000 0.0000 -77059.5138 0.0000 -77059.5138 -77059.5138 0.0000 -4180.4629 -4175.2642 329585.6008 -4180.4629 -4175.2642 LINE MINIMIZER BRACKET: DX 8.87497e-05 1.2785e-05 DU -0.0278022 0.00527134 DUDX -194.943 40.7193 74.6932 PRESSURE: 3803 -4348.34 -70.1055 -73.5952 -70.1055 -4381.62 34.7956 -73.5952 34.7956 -3811.41 GPRESSURE: 3803 -4341.64 -71.3657 -72.2597 -73.0855 -4378.68 33.7329 -69.5723 33.3755 -3805.55 ENERGY: 3803 2612.3119 3611.9011 5537.0651 9.4381 -91324.8958 2494.6588 0.0000 0.0000 0.0000 -77059.5208 0.0000 -77059.5208 -77059.5208 0.0000 -4180.4584 -4175.2900 329585.6008 -4180.4584 -4175.2900 LINE MINIMIZER BRACKET: DX 7.98747e-05 8.87497e-06 DU -0.0347597 0.00695756 DUDX -194.943 17.1433 40.7193 PRESSURE: 3804 -4348.31 -70.1012 -73.5757 -70.1012 -4381.6 34.7706 -73.5757 34.7706 -3811.42 GPRESSURE: 3804 -4341.63 -71.3692 -72.2479 -73.0949 -4378.7 33.7145 -69.557 33.3664 -3805.59 ENERGY: 3804 2612.2975 3611.8867 5537.0666 9.4385 -91324.8566 2494.6472 0.0000 0.0000 0.0000 -77059.5200 0.0000 -77059.5200 -77059.5200 0.0000 -4180.4464 -4175.3053 329585.6008 -4180.4464 -4175.3053 LINE MINIMIZER BRACKET: DX 7.98747e-06 8.87497e-06 DU -0.000759728 0.00695756 DUDX -4.0788 17.1433 40.7193 PRESSURE: 3805 -4348.34 -70.1032 -73.5913 -70.1032 -4381.62 34.792 -73.5913 34.792 -3811.41 GPRESSURE: 3805 -4341.64 -71.3642 -72.2567 -73.0847 -4378.68 33.7299 -69.569 33.3734 -3805.56 ENERGY: 3805 2612.3105 3611.8997 5537.0653 9.4381 -91324.8931 2494.6576 0.0000 0.0000 0.0000 -77059.5219 0.0000 -77059.5219 -77059.5219 0.0000 -4180.4586 -4175.2929 329585.6008 -4180.4586 -4175.2929 LINE MINIMIZER BRACKET: DX 7.18872e-06 7.98747e-07 DU -0.00192195 0.00116222 DUDX -4.0788 15.0271 17.1433 PRESSURE: 3806 -4348.34 -70.1024 -73.589 -70.1024 -4381.62 34.7897 -73.589 34.7897 -3811.42 GPRESSURE: 3806 -4341.64 -71.3641 -72.2551 -73.0852 -4378.69 33.7282 -69.5672 33.3726 -3805.56 ENERGY: 3806 2612.3092 3611.8984 5537.0654 9.4382 -91324.8896 2494.6566 0.0000 0.0000 0.0000 -77059.5219 0.0000 -77059.5219 -77059.5219 0.0000 -4180.4576 -4175.2943 329585.6008 -4180.4576 -4175.2943 LINE MINIMIZER BRACKET: DX 6.46985e-06 7.18872e-07 DU -0.00192435 2.39786e-06 DUDX -4.0788 13.1167 15.0271 PRESSURE: 3807 -4348.34 -70.1018 -73.587 -70.1018 -4381.62 34.7876 -73.587 34.7876 -3811.42 GPRESSURE: 3807 -4341.64 -71.3641 -72.2538 -73.0855 -4378.69 33.7267 -69.5655 33.3718 -3805.56 ENERGY: 3807 2612.3080 3611.8972 5537.0655 9.4382 -91324.8865 2494.6557 0.0000 0.0000 0.0000 -77059.5219 0.0000 -77059.5219 -77059.5219 0.0000 -4180.4567 -4175.2956 329585.6008 -4180.4567 -4175.2956 LINE MINIMIZER BRACKET: DX 6.46985e-07 7.18872e-07 DU -1.1382e-05 2.39786e-06 DUDX 11.3975 13.1167 15.0271 PRESSURE: 3808 -4348.34 -70.1024 -73.589 -70.1024 -4381.62 34.7897 -73.589 34.7897 -3811.42 GPRESSURE: 3808 -4341.64 -71.3641 -72.2551 -73.0852 -4378.69 33.7282 -69.5672 33.3726 -3805.56 ENERGY: 3808 2612.3092 3611.8984 5537.0654 9.4382 -91324.8896 2494.6566 0.0000 0.0000 0.0000 -77059.5219 0.0000 -77059.5219 -77059.5219 0.0000 -4180.4576 -4175.2943 329585.6008 -4180.4576 -4175.2943 LINE MINIMIZER REDUCING GRADIENT FROM 2940.46 TO 2.94046 PRESSURE: 3809 -4345.26 -71.2405 -73.5171 -71.2405 -4380.66 34.094 -73.5171 34.094 -3809.49 GPRESSURE: 3809 -4340.99 -71.9573 -71.8537 -72.5624 -4378.25 33.9315 -69.3633 33.3154 -3804.11 ENERGY: 3809 2611.7658 3612.3059 5536.9503 9.4057 -91326.4428 2495.4508 0.0000 0.0000 0.0000 -77060.5644 0.0000 -77060.5644 -77060.5644 0.0000 -4178.4700 -4174.4507 329585.6008 -4178.4700 -4174.4507 PRESSURE: 3810 -4342.94 -72.3453 -73.4507 -72.3453 -4380.33 33.5048 -73.4507 33.5048 -3808.2 GPRESSURE: 3810 -4340.53 -72.5111 -71.4645 -71.9948 -4377.82 34.2073 -69.1712 33.3452 -3802.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2611.7009 3612.8537 5536.8452 9.3839 -91328.0784 2496.3096 0.0000 0.0000 0.0000 -77060.9851 0.0000 -77060.9851 -77060.9851 0.0000 -4177.1595 -4173.6996 329585.6008 -4177.1595 -4173.6996 PRESSURE: 3811 -4339.92 -74.5201 -73.3278 -74.5201 -4381.81 32.336 -73.3278 32.336 -3807.49 GPRESSURE: 3811 -4339.52 -73.5576 -70.7164 -70.7893 -4377.25 34.7023 -68.8208 33.3361 -3800.22 ENERGY: 3811 2613.0129 3614.3698 5536.6654 9.3727 -91331.4685 2498.2369 0.0000 0.0000 0.0000 -77059.8109 0.0000 -77059.8109 -77059.8109 0.0000 -4176.4066 -4172.3267 329585.6008 -4176.4066 -4172.3267 LINE MINIMIZER BRACKET: DX 0.00049644 0.00099288 DU -0.420735 1.17426 DUDX -1580.47 -210.014 2568.47 PRESSURE: 3812 -4342.49 -72.58 -73.4583 -72.58 -4380.36 33.3949 -73.4583 33.3949 -3808.02 GPRESSURE: 3812 -4340.38 -72.6333 -71.4088 -71.8937 -4377.75 34.2687 -69.1553 33.356 -3802.48 ENERGY: 3812 2611.7455 3612.9801 5536.8254 9.3808 -91328.3956 2496.4895 0.0000 0.0000 0.0000 -77060.9744 0.0000 -77060.9744 -77060.9744 0.0000 -4176.9552 -4173.5380 329585.6008 -4176.9552 -4173.5380 LINE MINIMIZER BRACKET: DX 0.00049644 9.9288e-05 DU -0.420735 0.0107636 DUDX -1580.47 -210.014 65.7507 PRESSURE: 3813 -4342.79 -72.4163 -73.4421 -72.4163 -4380.34 33.4639 -73.4421 33.4639 -3808.15 GPRESSURE: 3813 -4340.48 -72.5443 -71.4353 -71.9546 -4377.8 34.2233 -69.1545 33.3448 -3802.67 ENERGY: 3813 2611.7135 3612.8947 5536.8386 9.3828 -91328.1872 2496.3687 0.0000 0.0000 0.0000 -77060.9889 0.0000 -77060.9889 -77060.9889 0.0000 -4177.0946 -4173.6513 329585.6008 -4177.0946 -4173.6513 LINE MINIMIZER BRACKET: DX 3.27425e-05 6.65455e-05 DU -0.00379147 0.014555 DUDX -210.014 -119.056 65.7507 PRESSURE: 3814 -4342.72 -72.4486 -73.4441 -72.4486 -4380.34 33.4484 -73.4441 33.4484 -3808.11 GPRESSURE: 3814 -4340.45 -72.5628 -71.43 -71.948 -4377.78 34.2276 -69.1535 33.3434 -3802.63 ENERGY: 3814 2611.7185 3612.9096 5536.8363 9.3825 -91328.2143 2496.3899 0.0000 0.0000 0.0000 -77060.9776 0.0000 -77060.9776 -77060.9776 0.0000 -4177.0578 -4173.6197 329585.6008 -4177.0578 -4173.6197 LINE MINIMIZER BRACKET: DX 3.27425e-05 1.17275e-05 DU -0.00379147 0.0113042 DUDX -210.014 -119.056 -86.5284 PRESSURE: 3815 -4342.79 -72.4163 -73.4421 -72.4163 -4380.34 33.4639 -73.4421 33.4639 -3808.15 GPRESSURE: 3815 -4340.48 -72.5443 -71.4353 -71.9546 -4377.8 34.2233 -69.1545 33.3448 -3802.67 ENERGY: 3815 2611.7135 3612.8947 5536.8386 9.3828 -91328.1872 2496.3687 0.0000 0.0000 0.0000 -77060.9889 0.0000 -77060.9889 -77060.9889 0.0000 -4177.0946 -4173.6513 329585.6008 -4177.0946 -4173.6513 LINE MINIMIZER REDUCING GRADIENT FROM 2649.08 TO 2.64908 PRESSURE: 3816 -4340.42 -73.6407 -72.0809 -73.6407 -4379.87 31.4257 -72.0809 31.4257 -3803.77 GPRESSURE: 3816 -4341.11 -73.5162 -71.4182 -71.8358 -4380.7 32.7306 -69.0341 31.5475 -3802.01 ENERGY: 3816 2610.6289 3613.0678 5536.7825 9.3764 -91328.8580 2496.9512 0.0000 0.0000 0.0000 -77062.0512 0.0000 -77062.0512 -77062.0512 0.0000 -4174.6863 -4174.6076 329585.6008 -4174.6863 -4174.6076 PRESSURE: 3817 -4338.61 -74.8403 -70.7276 -74.8403 -4380.1 29.3946 -70.7276 29.3946 -3800.05 GPRESSURE: 3817 -4341.8 -74.4586 -71.4074 -71.6857 -4383.76 31.2217 -68.9201 29.7357 -3801.52 ENERGY: 3817 2609.9470 3613.3642 5536.7347 9.3809 -91329.6355 2497.5873 0.0000 0.0000 0.0000 -77062.6213 0.0000 -77062.6213 -77062.6213 0.0000 -4172.9179 -4175.6912 329585.6008 -4172.9179 -4175.6912 PRESSURE: 3818 -4336.52 -77.2011 -68.1281 -77.2011 -4382.4 25.5148 -68.1281 25.5148 -3794.21 GPRESSURE: 3818 -4343.2 -76.3079 -71.4967 -71.3342 -4390.12 28.3157 -68.7954 26.2324 -3800.67 ENERGY: 3818 2609.7930 3614.3272 5536.6638 9.4221 -91331.2993 2499.0306 0.0000 0.0000 0.0000 -77062.0626 0.0000 -77062.0626 -77062.0626 0.0000 -4171.0452 -4177.9963 329585.6008 -4171.0452 -4177.9963 LINE MINIMIZER BRACKET: DX 0.00053011 0.00106022 DU -0.570116 0.558708 DUDX -1558.88 -464.08 1743.64 PRESSURE: 3819 -4337.92 -75.3832 -70.1196 -75.3832 -4380.45 28.4802 -70.1196 28.4802 -3798.5 GPRESSURE: 3819 -4342.1 -74.8813 -71.4273 -71.593 -4385.26 30.5438 -68.8928 28.9177 -3801.31 ENERGY: 3819 2609.7663 3613.5455 5536.7151 9.3866 -91330.0199 2497.9043 0.0000 0.0000 0.0000 -77062.7021 0.0000 -77062.7021 -77062.7021 0.0000 -4172.2900 -4176.2262 329585.6008 -4172.2900 -4176.2262 LINE MINIMIZER BRACKET: DX 0.000248234 0.000811986 DU -0.0807402 0.639449 DUDX -464.08 50.6336 1743.64 PRESSURE: 3820 -4337.98 -75.3204 -70.1869 -75.3204 -4380.42 28.5658 -70.1869 28.5658 -3798.67 GPRESSURE: 3820 -4342.07 -74.8306 -71.4316 -71.5938 -4385.12 30.6056 -68.9017 28.9958 -3801.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2609.7804 3613.5261 5536.7170 9.3860 -91329.9887 2497.8721 0.0000 0.0000 0.0000 -77062.7071 0.0000 -77062.7071 -77062.7071 0.0000 -4172.3562 -4176.1807 329585.6008 -4172.3562 -4176.1807 LINE MINIMIZER BRACKET: DX 0.000223411 2.48234e-05 DU -0.0858042 0.005064 DUDX -464.08 -0.782224 50.6336 LINE MINIMIZER REDUCING GRADIENT FROM 2895.43 TO 2.89543 PRESSURE: 3821 -4336.99 -75.9849 -69.9298 -75.9849 -4379.54 30.2275 -69.9298 30.2275 -3799.77 GPRESSURE: 3821 -4340.3 -75.448 -71.7998 -71.7305 -4383.9 31.8016 -69.5896 29.3925 -3802.43 ENERGY: 3821 2609.6548 3613.6929 5536.6906 9.4012 -91331.5517 2498.2602 0.0000 0.0000 0.0000 -77063.8520 0.0000 -77063.8520 -77063.8520 0.0000 -4172.0967 -4175.5422 329585.6008 -4172.0967 -4175.5422 PRESSURE: 3822 -4336.45 -76.5935 -69.634 -76.5935 -4379.35 31.9516 -69.634 31.9516 -3801.46 GPRESSURE: 3822 -4338.42 -76.0034 -72.1335 -71.814 -4382.77 33.0252 -70.2395 29.8307 -3803.53 ENERGY: 3822 2609.9953 3613.9974 5536.6719 9.4283 -91333.1031 2498.7068 0.0000 0.0000 0.0000 -77064.3033 0.0000 -77064.3033 -77064.3033 0.0000 -4172.4197 -4174.9060 329585.6008 -4172.4197 -4174.9060 PRESSURE: 3823 -4337.17 -77.9404 -69.002 -77.9404 -4380.66 35.4311 -69.002 35.4311 -3806.68 GPRESSURE: 3823 -4334.71 -77.2574 -72.7641 -72.0966 -4380.39 35.4055 -71.4983 30.6442 -3805.89 ENERGY: 3823 2612.0765 3615.0193 5536.6576 9.5182 -91336.1962 2499.7847 0.0000 0.0000 0.0000 -77063.1400 0.0000 -77063.1400 -77063.1400 0.0000 -4174.8354 -4173.6611 329585.6008 -4174.8354 -4173.6611 LINE MINIMIZER BRACKET: DX 0.000492423 0.000984847 DU -0.451311 1.16334 DUDX -1552.9 -204.616 2511.31 PRESSURE: 3824 -4336.42 -76.742 -69.5946 -76.742 -4379.37 32.303 -69.5946 32.303 -3801.89 GPRESSURE: 3824 -4338.04 -76.1417 -72.2202 -71.8561 -4382.53 33.2728 -70.3885 29.9193 -3803.78 ENERGY: 3824 2610.1194 3614.0748 5536.6691 9.4352 -91333.4176 2498.8034 0.0000 0.0000 0.0000 -77064.3158 0.0000 -77064.3158 -77064.3158 0.0000 -4172.5607 -4174.7844 329585.6008 -4172.5607 -4174.7844 LINE MINIMIZER BRACKET: DX 9.84847e-05 0.000886362 DU -0.0125277 1.17587 DUDX -204.616 65.6751 2511.31 PRESSURE: 3825 -4336.41 -76.7117 -69.6022 -76.7117 -4379.35 32.2476 -69.6022 32.2476 -3801.81 GPRESSURE: 3825 -4338.1 -76.1135 -72.2062 -71.8446 -4382.56 33.2348 -70.3637 29.9089 -3803.73 ENERGY: 3825 2610.0969 3614.0612 5536.6696 9.4340 -91333.3558 2498.7868 0.0000 0.0000 0.0000 -77064.3074 0.0000 -77064.3074 -77064.3074 0.0000 -4172.5253 -4174.7947 329585.6008 -4172.5253 -4174.7947 LINE MINIMIZER BRACKET: DX 1.67669e-05 0.000886362 DU -0.00845347 1.17587 DUDX 19.6539 65.6751 2511.31 PRESSURE: 3826 -4336.42 -76.742 -69.5946 -76.742 -4379.37 32.303 -69.5946 32.303 -3801.89 GPRESSURE: 3826 -4338.04 -76.1417 -72.2202 -71.8561 -4382.53 33.2728 -70.3885 29.9193 -3803.78 ENERGY: 3826 2610.1194 3614.0748 5536.6691 9.4352 -91333.4176 2498.8034 0.0000 0.0000 0.0000 -77064.3158 0.0000 -77064.3158 -77064.3158 0.0000 -4172.5607 -4174.7844 329585.6008 -4172.5607 -4174.7844 LINE MINIMIZER REDUCING GRADIENT FROM 2787.92 TO 2.78792 PRESSURE: 3827 -4339.29 -74.6182 -70.2238 -74.6182 -4384.55 31.7249 -70.2238 31.7249 -3806.04 GPRESSURE: 3827 -4338.07 -74.5261 -71.9365 -70.0331 -4383.96 33.3459 -70.309 29.1722 -3805.05 ENERGY: 3827 2610.6885 3614.0649 5536.5853 9.4545 -91335.4697 2499.3578 0.0000 0.0000 0.0000 -77065.3186 0.0000 -77065.3186 -77065.3186 0.0000 -4176.6295 -4175.6912 329585.6008 -4176.6295 -4175.6912 PRESSURE: 3828 -4342.88 -72.4748 -70.8768 -72.4748 -4390.39 31.1405 -70.8768 31.1405 -3810.88 GPRESSURE: 3828 -4338.23 -72.8785 -71.6771 -68.1797 -4385.43 33.3868 -70.2467 28.3794 -3806.43 ENERGY: 3828 2611.7508 3614.1805 5536.5081 9.4812 -91337.5930 2499.9667 0.0000 0.0000 0.0000 -77065.7057 0.0000 -77065.7057 -77065.7057 0.0000 -4181.3820 -4176.6978 329585.6008 -4181.3820 -4176.6978 PRESSURE: 3829 -4352.01 -68.2427 -72.1476 -68.2427 -4403.86 30.1758 -72.1476 30.1758 -3822.29 GPRESSURE: 3829 -4338.75 -69.6342 -71.1155 -64.5303 -4388.39 33.5541 -70.0921 26.9074 -3809.26 ENERGY: 3829 2615.3599 3614.7881 5536.3735 9.5563 -91341.8722 2501.3544 0.0000 0.0000 0.0000 -77064.4399 0.0000 -77064.4399 -77064.4399 0.0000 -4192.7212 -4178.7991 329585.6008 -4192.7212 -4178.7991 LINE MINIMIZER BRACKET: DX 0.000493551 0.000987102 DU -0.387113 1.26579 DUDX -1435.89 -78.2363 2656.95 PRESSURE: 3830 -4343.72 -72.0444 -71.016 -72.0444 -4391.66 31.0351 -71.016 31.0351 -3811.94 GPRESSURE: 3830 -4338.3 -72.5476 -71.6333 -67.8083 -4385.77 33.4018 -70.2436 28.2284 -3806.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2612.0226 3614.2187 5536.4934 9.4874 -91338.0474 2500.0951 0.0000 0.0000 0.0000 -77065.7303 0.0000 -77065.7303 -77065.7303 0.0000 -4182.4393 -4176.9365 329585.6008 -4182.4393 -4176.9365 LINE MINIMIZER BRACKET: DX 9.87102e-05 0.000888392 DU -0.0245228 1.29032 DUDX -78.2363 193.896 2656.95 PRESSURE: 3831 -4343.54 -72.1358 -70.9698 -72.1358 -4391.4 31.0513 -70.9698 31.0513 -3811.7 GPRESSURE: 3831 -4338.29 -72.6178 -71.6277 -67.8877 -4385.71 33.3918 -70.2295 28.2542 -3806.67 ENERGY: 3831 2611.9613 3614.2099 5536.4966 9.4860 -91337.9536 2500.0668 0.0000 0.0000 0.0000 -77065.7330 0.0000 -77065.7330 -77065.7330 0.0000 -4182.2122 -4176.8911 329585.6008 -4182.2122 -4176.8911 LINE MINIMIZER BRACKET: DX 7.70752e-05 2.1635e-05 DU -0.027236 0.00271321 DUDX -78.2363 134.268 193.896 PRESSURE: 3832 -4343.45 -72.1849 -70.9611 -72.1849 -4391.26 31.0623 -70.9611 31.0623 -3811.59 GPRESSURE: 3832 -4338.29 -72.6558 -71.6386 -67.9306 -4385.68 33.3899 -70.236 28.27 -3806.63 ENERGY: 3832 2611.9316 3614.2057 5536.4982 9.4853 -91337.9065 2500.0529 0.0000 0.0000 0.0000 -77065.7328 0.0000 -77065.7328 -77065.7328 0.0000 -4182.1001 -4176.8678 329585.6008 -4182.1001 -4176.8678 LINE MINIMIZER BRACKET: DX 1.06111e-05 2.1635e-05 DU -0.000200765 0.00271321 DUDX 104.962 134.268 193.896 PRESSURE: 3833 -4343.54 -72.1358 -70.9698 -72.1358 -4391.4 31.0513 -70.9698 31.0513 -3811.7 GPRESSURE: 3833 -4338.29 -72.6178 -71.6277 -67.8877 -4385.71 33.3918 -70.2295 28.2542 -3806.67 ENERGY: 3833 2611.9613 3614.2099 5536.4966 9.4860 -91337.9536 2500.0668 0.0000 0.0000 0.0000 -77065.7330 0.0000 -77065.7330 -77065.7330 0.0000 -4182.2122 -4176.8911 329585.6008 -4182.2122 -4176.8911 LINE MINIMIZER REDUCING GRADIENT FROM 2966.42 TO 2.96642 PRESSURE: 3834 -4343.16 -72.217 -70.4773 -72.217 -4391.03 31.0044 -70.4773 31.0044 -3808.66 GPRESSURE: 3834 -4337.07 -73.2057 -70.5115 -68.7196 -4383.73 34.9475 -69.2172 29.306 -3803.62 ENERGY: 3834 2612.0896 3613.7524 5536.3734 9.4873 -91338.8957 2500.4299 0.0000 0.0000 0.0000 -77066.7631 0.0000 -77066.7631 -77066.7631 0.0000 -4180.9501 -4174.8066 329585.6008 -4180.9501 -4174.8066 PRESSURE: 3835 -4343.45 -72.3096 -69.9905 -72.3096 -4391.38 30.9868 -69.9905 30.9868 -3806.23 GPRESSURE: 3835 -4335.86 -73.8069 -69.3948 -69.5701 -4381.81 36.4928 -68.2017 30.348 -3800.58 ENERGY: 3835 2612.6726 3613.4288 5536.2574 9.4967 -91339.8519 2500.8514 0.0000 0.0000 0.0000 -77067.1450 0.0000 -77067.1450 -77067.1450 0.0000 -4180.3540 -4172.7514 329585.6008 -4180.3540 -4172.7514 PRESSURE: 3836 -4346.03 -72.4543 -68.9549 -72.4543 -4394.26 31.1023 -68.9549 31.1023 -3803.4 GPRESSURE: 3836 -4333.56 -74.9898 -67.0822 -71.2397 -4378.14 39.6158 -66.0893 32.4788 -3794.68 ENERGY: 3836 2615.2089 3613.1830 5536.0471 9.5400 -91341.8690 2501.8766 0.0000 0.0000 0.0000 -77066.0135 0.0000 -77066.0135 -77066.0135 0.0000 -4181.2280 -4168.7938 329585.6008 -4181.2280 -4168.7938 LINE MINIMIZER BRACKET: DX 0.000469575 0.00093915 DU -0.38189 1.13151 DUDX -1599.52 -226.072 2546.11 PRESSURE: 3837 -4343.57 -72.3111 -69.9004 -72.3111 -4391.52 31.0117 -69.9004 31.0117 -3805.81 GPRESSURE: 3837 -4335.61 -73.9117 -69.1784 -69.7221 -4381.41 36.825 -68.005 30.5818 -3799.96 ENERGY: 3837 2612.8438 3613.3801 5536.2351 9.4996 -91340.0301 2500.9429 0.0000 0.0000 0.0000 -77067.1286 0.0000 -77067.1286 -77067.1286 0.0000 -4180.2974 -4172.3260 329585.6008 -4180.2974 -4172.3260 LINE MINIMIZER BRACKET: DX 0.000469575 9.3915e-05 DU -0.38189 0.0163385 DUDX -1599.52 -226.072 49.2886 PRESSURE: 3838 -4343.51 -72.3052 -69.9786 -72.3052 -4391.46 30.9946 -69.9786 30.9946 -3806.14 GPRESSURE: 3838 -4335.82 -73.8312 -69.3467 -69.6092 -4381.74 36.587 -68.1597 30.4148 -3800.43 ENERGY: 3838 2612.7191 3613.4145 5536.2511 9.4975 -91339.9318 2500.8770 0.0000 0.0000 0.0000 -77067.1726 0.0000 -77067.1726 -77067.1726 0.0000 -4180.3700 -4172.6655 329585.6008 -4180.3700 -4172.6655 LINE MINIMIZER BRACKET: DX 2.65366e-05 6.73784e-05 DU -0.0276059 0.0439443 DUDX -226.072 -148.307 49.2886 PRESSURE: 3839 -4343.52 -72.3117 -69.9709 -72.3117 -4391.47 30.9984 -69.9709 30.9984 -3806.11 GPRESSURE: 3839 -4335.81 -73.8449 -69.33 -69.6267 -4381.71 36.6128 -68.1436 30.4334 -3800.39 ENERGY: 3839 2612.7311 3613.4109 5536.2495 9.4977 -91339.9433 2500.8836 0.0000 0.0000 0.0000 -77067.1705 0.0000 -77067.1705 -77067.1705 0.0000 -4180.3641 -4172.6336 329585.6008 -4180.3641 -4172.6336 LINE MINIMIZER BRACKET: DX 2.65366e-05 6.73784e-06 DU -0.0276059 0.00210853 DUDX -226.072 -148.307 -128.522 PRESSURE: 3840 -4343.51 -72.3052 -69.9786 -72.3052 -4391.46 30.9946 -69.9786 30.9946 -3806.14 GPRESSURE: 3840 -4335.82 -73.8312 -69.3467 -69.6092 -4381.74 36.587 -68.1597 30.4148 -3800.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2612.7191 3613.4145 5536.2511 9.4975 -91339.9318 2500.8770 0.0000 0.0000 0.0000 -77067.1726 0.0000 -77067.1726 -77067.1726 0.0000 -4180.3700 -4172.6655 329585.6008 -4180.3700 -4172.6655 LINE MINIMIZER REDUCING GRADIENT FROM 2564.16 TO 2.56416 PRESSURE: 3841 -4338.74 -71.5243 -70.2874 -71.5243 -4387.08 31.4948 -70.2874 31.4948 -3802.33 GPRESSURE: 3841 -4334.38 -73.2449 -70.0831 -69.4316 -4381.28 36.863 -69.317 30.4128 -3798.85 ENERGY: 3841 2611.6980 3612.8815 5536.1879 9.4635 -91339.4181 2501.0104 0.0000 0.0000 0.0000 -77068.1767 0.0000 -77068.1767 -77068.1767 0.0000 -4176.0525 -4171.5028 329585.6008 -4176.0525 -4171.5028 PRESSURE: 3842 -4334.58 -70.7851 -70.6223 -70.7851 -4383.21 31.9217 -70.6223 31.9217 -3799.12 GPRESSURE: 3842 -4333 -72.7019 -70.8344 -69.3005 -4380.79 37.0345 -70.494 30.31 -3797.37 ENERGY: 3842 2611.1071 3612.4740 5536.1316 9.4367 -91338.9344 2501.1897 0.0000 0.0000 0.0000 -77068.5953 0.0000 -77068.5953 -77068.5953 0.0000 -4172.3009 -4170.3890 329585.6008 -4172.3009 -4170.3890 PRESSURE: 3843 -4327.9 -69.3208 -71.2628 -69.3208 -4377.26 33.0229 -71.2628 33.0229 -3794.24 GPRESSURE: 3843 -4330.34 -71.6273 -72.299 -69.0506 -4380 37.5367 -72.8011 30.2854 -3794.48 ENERGY: 3843 2611.2171 3612.0357 5536.0394 9.4047 -91338.0349 2501.6898 0.0000 0.0000 0.0000 -77067.6482 0.0000 -77067.6482 -77067.6482 0.0000 -4166.4651 -4168.2721 329585.6008 -4166.4651 -4168.2721 LINE MINIMIZER BRACKET: DX 0.000525467 0.00105093 DU -0.41868 0.947155 DUDX -1421.75 -276.189 2025.02 PRESSURE: 3844 -4333.71 -70.6308 -70.6992 -70.6308 -4382.41 32.0275 -70.6992 32.0275 -3798.44 GPRESSURE: 3844 -4332.71 -72.5933 -71.01 -69.2877 -4380.71 37.0769 -70.7693 30.2885 -3797.03 ENERGY: 3844 2611.0308 3612.3966 5536.1194 9.4314 -91338.8395 2501.2385 0.0000 0.0000 0.0000 -77068.6228 0.0000 -77068.6228 -77068.6228 0.0000 -4171.5193 -4170.1496 329585.6008 -4171.5193 -4170.1496 LINE MINIMIZER BRACKET: DX 0.000123257 0.000927676 DU -0.0274842 0.974639 DUDX -276.189 -7.27475 2025.02 PRESSURE: 3845 -4333.07 -70.505 -70.7398 -70.505 -4381.82 32.1234 -70.7398 32.1234 -3797.94 GPRESSURE: 3845 -4332.49 -72.5006 -71.1267 -69.2676 -4380.63 37.1228 -70.9594 30.2898 -3796.77 ENERGY: 3845 2610.9890 3612.3428 5536.1104 9.4278 -91338.7614 2501.2770 0.0000 0.0000 0.0000 -77068.6145 0.0000 -77068.6145 -77068.6145 0.0000 -4170.9425 -4169.9623 329585.6008 -4170.9425 -4169.9623 LINE MINIMIZER BRACKET: DX 0.000123257 9.27676e-05 DU -0.0274842 0.00830469 DUDX -276.189 -7.27475 195.297 PRESSURE: 3846 -4333.64 -70.6153 -70.7074 -70.6153 -4382.34 32.0379 -70.7074 32.0379 -3798.4 GPRESSURE: 3846 -4332.69 -72.5807 -71.0255 -69.2835 -4380.69 37.0817 -70.7929 30.2898 -3797.01 ENERGY: 3846 2611.0260 3612.3910 5536.1185 9.4311 -91338.8323 2501.2423 0.0000 0.0000 0.0000 -77068.6234 0.0000 -77068.6234 -77068.6234 0.0000 -4171.4615 -4170.1318 329585.6008 -4171.4615 -4170.1318 LINE MINIMIZER BRACKET: DX 9.27676e-06 8.34909e-05 DU -0.00061129 0.00891598 DUDX -7.27475 12.9834 195.297 PRESSURE: 3847 -4333.65 -70.6166 -70.7069 -70.6166 -4382.35 32.037 -70.7069 32.037 -3798.4 GPRESSURE: 3847 -4332.69 -72.5817 -71.0243 -69.2837 -4380.69 37.0813 -70.7909 30.2899 -3797.01 ENERGY: 3847 2611.0265 3612.3916 5536.1185 9.4311 -91338.8331 2501.2419 0.0000 0.0000 0.0000 -77068.6235 0.0000 -77068.6235 -77068.6235 0.0000 -4171.4674 -4170.1337 329585.6008 -4171.4674 -4170.1337 LINE MINIMIZER BRACKET: DX 8.34909e-06 9.27676e-07 DU -0.000669075 5.77853e-05 DUDX -7.27475 10.958 12.9834 PRESSURE: 3848 -4333.65 -70.6165 -70.7047 -70.6165 -4382.35 32.0369 -70.7047 32.0369 -3798.4 GPRESSURE: 3848 -4332.69 -72.5812 -71.0214 -69.2826 -4380.69 37.0817 -70.7872 30.2907 -3797.01 ENERGY: 3848 2611.0269 3612.3921 5536.1186 9.4311 -91338.8317 2501.2416 0.0000 0.0000 0.0000 -77068.6214 0.0000 -77068.6214 -77068.6214 0.0000 -4171.4701 -4170.1328 329585.6008 -4171.4701 -4170.1328 LINE MINIMIZER BRACKET: DX 8.34909e-07 9.27676e-07 DU -0.00211688 5.77853e-05 DUDX 9.13417 10.958 12.9834 PRESSURE: 3849 -4333.65 -70.6166 -70.7069 -70.6166 -4382.35 32.037 -70.7069 32.037 -3798.4 GPRESSURE: 3849 -4332.69 -72.5817 -71.0243 -69.2837 -4380.69 37.0813 -70.7909 30.2899 -3797.01 ENERGY: 3849 2611.0265 3612.3916 5536.1185 9.4311 -91338.8331 2501.2419 0.0000 0.0000 0.0000 -77068.6235 0.0000 -77068.6235 -77068.6235 0.0000 -4171.4674 -4170.1337 329585.6008 -4171.4674 -4170.1337 LINE MINIMIZER REDUCING GRADIENT FROM 2629.06 TO 2.62906 PRESSURE: 3850 -4334.3 -68.0097 -70.884 -68.0097 -4381.18 32.5112 -70.884 32.5112 -3799.36 GPRESSURE: 3850 -4334.85 -70.3498 -70.886 -67.1977 -4381.94 36.2992 -70.5733 29.411 -3797.27 TIMING: 3850 CPU: 1490.35, 0.386094/step Wall: 1490.35, 0.386094/step, 0.0160872 hours remaining, 2553.117188 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 2610.8110 3612.0378 5536.0688 9.4118 -91339.5144 2501.5647 0.0000 0.0000 0.0000 -77069.6203 0.0000 -77069.6203 -77069.6203 0.0000 -4171.6137 -4171.3552 329585.6008 -4171.6137 -4171.3552 PRESSURE: 3851 -4335.67 -65.4319 -71.1187 -65.4319 -4380.57 33.044 -71.1187 33.044 -3800.88 GPRESSURE: 3851 -4337.16 -68.153 -70.7954 -65.1453 -4383.18 35.5395 -70.4041 28.5573 -3797.59 ENERGY: 3851 2610.9888 3611.8021 5536.0268 9.4019 -91340.2478 2501.9381 0.0000 0.0000 0.0000 -77070.0902 0.0000 -77070.0902 -77070.0902 0.0000 -4172.3725 -4172.6433 329585.6008 -4172.3725 -4172.6433 PRESSURE: 3852 -4340.1 -60.2305 -71.496 -60.2305 -4381.21 34.1108 -71.496 34.1108 -3805.83 GPRESSURE: 3852 -4341.85 -63.7286 -70.5051 -61.007 -4385.81 33.9449 -69.9423 26.7799 -3798.58 ENERGY: 3852 2612.5270 3611.6854 5535.9658 9.4102 -91341.8618 2502.8402 0.0000 0.0000 0.0000 -77069.4331 0.0000 -77069.4331 -77069.4331 0.0000 -4175.7141 -4175.4142 329585.6008 -4175.7141 -4175.4142 LINE MINIMIZER BRACKET: DX 0.000500276 0.00100055 DU -0.469933 0.657137 DUDX -1504.17 -376.391 1893.33 PRESSURE: 3853 -4336.3 -64.4891 -71.1825 -64.4891 -4380.52 33.221 -71.1825 33.221 -3801.6 GPRESSURE: 3853 -4338.01 -67.3506 -70.7378 -64.3934 -4383.66 35.2419 -70.315 28.2227 -3797.74 ENERGY: 3853 2611.1514 3611.7456 5536.0134 9.4006 -91340.5332 2502.0868 0.0000 0.0000 0.0000 -77070.1355 0.0000 -77070.1355 -77070.1355 0.0000 -4172.8073 -4173.1361 329585.6008 -4172.8073 -4173.1361 LINE MINIMIZER BRACKET: DX 0.000182255 0.000818297 DU -0.0452619 0.702399 DUDX -376.391 35.4545 1893.33 PRESSURE: 3854 -4336.23 -64.5802 -71.1837 -64.5802 -4380.5 33.206 -71.1837 33.206 -3801.52 GPRESSURE: 3854 -4337.91 -67.427 -70.752 -64.4662 -4383.59 35.2747 -70.3315 28.2594 -3797.72 ENERGY: 3854 2611.1328 3611.7505 5536.0146 9.4007 -91340.4943 2502.0716 0.0000 0.0000 0.0000 -77070.1240 0.0000 -77070.1240 -77070.1240 0.0000 -4172.7484 -4173.0741 329585.6008 -4172.7484 -4173.0741 LINE MINIMIZER BRACKET: DX 1.82255e-05 0.000818297 DU -0.0114295 0.702399 DUDX -5.79738 35.4545 1893.33 PRESSURE: 3855 -4336.3 -64.4976 -71.182 -64.4976 -4380.52 33.2195 -71.182 33.2195 -3801.59 GPRESSURE: 3855 -4338 -67.3579 -70.7385 -64.4001 -4383.65 35.245 -70.316 28.2263 -3797.74 ENERGY: 3855 2611.1495 3611.7461 5536.0135 9.4006 -91340.5307 2502.0853 0.0000 0.0000 0.0000 -77070.1357 0.0000 -77070.1357 -77070.1357 0.0000 -4172.8030 -4173.1315 329585.6008 -4172.8030 -4173.1315 LINE MINIMIZER BRACKET: DX 1.64029e-05 1.82255e-06 DU -0.0116741 0.00024455 DUDX -5.79738 31.3314 35.4545 PRESSURE: 3856 -4336.29 -64.5051 -71.1815 -64.5051 -4380.52 33.2171 -71.1815 33.2171 -3801.58 GPRESSURE: 3856 -4337.99 -67.364 -70.7391 -64.4059 -4383.65 35.2468 -70.3168 28.2289 -3797.74 ENERGY: 3856 2611.1478 3611.7465 5536.0136 9.4006 -91340.5266 2502.0839 0.0000 0.0000 0.0000 -77070.1341 0.0000 -77070.1341 -77070.1341 0.0000 -4172.7969 -4173.1253 329585.6008 -4172.7969 -4173.1253 LINE MINIMIZER BRACKET: DX 1.64029e-06 1.82255e-06 DU -0.00159669 0.00024455 DUDX 27.6221 31.3314 35.4545 PRESSURE: 3857 -4336.3 -64.4976 -71.182 -64.4976 -4380.52 33.2195 -71.182 33.2195 -3801.59 GPRESSURE: 3857 -4338 -67.3579 -70.7385 -64.4001 -4383.65 35.245 -70.316 28.2263 -3797.74 ENERGY: 3857 2611.1495 3611.7461 5536.0135 9.4006 -91340.5307 2502.0853 0.0000 0.0000 0.0000 -77070.1357 0.0000 -77070.1357 -77070.1357 0.0000 -4172.8030 -4173.1315 329585.6008 -4172.8030 -4173.1315 LINE MINIMIZER REDUCING GRADIENT FROM 2971.42 TO 2.97142 PRESSURE: 3858 -4336.47 -65.5268 -70.9891 -65.5268 -4382.43 34.5535 -70.9891 34.5535 -3799.7 GPRESSURE: 3858 -4335.87 -68.6207 -69.6144 -66.324 -4383.15 36.3493 -68.9518 29.3306 -3795.07 ENERGY: 3858 2611.9874 3611.5878 5535.9499 9.4315 -91342.4394 2502.2339 0.0000 0.0000 0.0000 -77071.2488 0.0000 -77071.2488 -77071.2488 0.0000 -4172.8652 -4171.3660 329585.6008 -4172.8652 -4171.3660 PRESSURE: 3859 -4337.21 -66.49 -70.8693 -66.49 -4384.97 35.9848 -70.8693 35.9848 -3798.4 GPRESSURE: 3859 -4333.69 -69.8183 -68.5523 -68.1845 -4382.63 37.5142 -67.6493 30.4926 -3792.44 ENERGY: 3859 2613.3022 3611.5575 5535.8930 9.4683 -91344.3305 2502.4419 0.0000 0.0000 0.0000 -77071.6675 0.0000 -77071.6675 -77071.6675 0.0000 -4173.5284 -4169.5892 329585.6008 -4173.5284 -4169.5892 PRESSURE: 3860 -4340.78 -68.5481 -70.6015 -68.5481 -4391.99 38.7902 -70.6015 38.7902 -3797.38 GPRESSURE: 3860 -4329.54 -72.3523 -66.3715 -72.043 -4381.57 39.6937 -64.9958 32.6993 -3787.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2617.3690 3611.8807 5535.7998 9.5596 -91348.1155 2503.0400 0.0000 0.0000 0.0000 -77070.4663 0.0000 -77070.4663 -77070.4663 0.0000 -4176.7208 -4166.0730 329585.6008 -4176.7208 -4166.0730 LINE MINIMIZER BRACKET: DX 0.000466406 0.000932812 DU -0.418699 1.20123 DUDX -1561.48 -147.272 2703.88 PRESSURE: 3861 -4337.45 -66.6892 -70.8114 -66.6892 -4385.57 36.2634 -70.8114 36.2634 -3798.25 GPRESSURE: 3861 -4333.26 -70.0654 -68.3045 -68.5618 -4382.54 37.7352 -67.3528 30.7165 -3791.96 ENERGY: 3861 2613.6225 3611.5668 5535.8825 9.4764 -91344.7243 2502.4907 0.0000 0.0000 0.0000 -77071.6855 0.0000 -77071.6855 -77071.6855 0.0000 -4173.7539 -4169.2540 329585.6008 -4173.7539 -4169.2540 LINE MINIMIZER BRACKET: DX 9.32812e-05 0.000839531 DU -0.017931 1.21916 DUDX -147.272 136.46 2703.88 PRESSURE: 3862 -4337.4 -66.6406 -70.8173 -66.6406 -4385.43 36.2116 -70.8173 36.2116 -3798.29 GPRESSURE: 3862 -4333.36 -70.0072 -68.3497 -68.4762 -4382.55 37.695 -67.4085 30.6766 -3792.07 ENERGY: 3862 2613.5545 3611.5644 5535.8846 9.4747 -91344.6456 2502.4804 0.0000 0.0000 0.0000 -77071.6871 0.0000 -77071.6871 -77071.6871 0.0000 -4173.7086 -4169.3262 329585.6008 -4173.7086 -4169.3262 LINE MINIMIZER BRACKET: DX 7.39175e-05 1.93637e-05 DU -0.0195106 0.00157955 DUDX -147.272 77.537 136.46 PRESSURE: 3863 -4337.38 -66.6249 -70.8254 -66.6249 -4385.39 36.1822 -70.8254 36.1822 -3798.31 GPRESSURE: 3863 -4333.4 -69.9868 -68.3751 -68.4451 -4382.57 37.6709 -67.4379 30.6518 -3792.12 ENERGY: 3863 2613.5252 3611.5635 5535.8856 9.4739 -91344.6143 2502.4759 0.0000 0.0000 0.0000 -77071.6901 0.0000 -77071.6901 -77071.6901 0.0000 -4173.6926 -4169.3614 329585.6008 -4173.6926 -4169.3614 LINE MINIMIZER BRACKET: DX 6.55258e-05 8.39171e-06 DU -0.0225756 0.00306498 DUDX -147.272 51.9699 77.537 PRESSURE: 3864 -4337.37 -66.6162 -70.8294 -66.6162 -4385.34 36.1608 -70.8294 36.1608 -3798.32 GPRESSURE: 3864 -4333.43 -69.9751 -68.3923 -68.4239 -4382.57 37.6541 -67.4587 30.6348 -3792.15 ENERGY: 3864 2613.5025 3611.5628 5535.8863 9.4734 -91344.5854 2502.4725 0.0000 0.0000 0.0000 -77071.6880 0.0000 -77071.6880 -77071.6880 0.0000 -4173.6750 -4169.3835 329585.6008 -4173.6750 -4169.3835 LINE MINIMIZER BRACKET: DX 6.55258e-06 8.39171e-06 DU -0.00211496 0.00306498 DUDX 32.0472 51.9699 77.537 PRESSURE: 3865 -4337.38 -66.6249 -70.8254 -66.6249 -4385.39 36.1822 -70.8254 36.1822 -3798.31 GPRESSURE: 3865 -4333.4 -69.9868 -68.3751 -68.4451 -4382.57 37.6709 -67.4379 30.6518 -3792.12 ENERGY: 3865 2613.5252 3611.5635 5535.8856 9.4739 -91344.6143 2502.4759 0.0000 0.0000 0.0000 -77071.6901 0.0000 -77071.6901 -77071.6901 0.0000 -4173.6926 -4169.3614 329585.6008 -4173.6926 -4169.3614 LINE MINIMIZER REDUCING GRADIENT FROM 2871.93 TO 2.87193 PRESSURE: 3866 -4338.89 -66.9986 -71.4211 -66.9986 -4387.05 35.1702 -71.4211 35.1702 -3798.32 GPRESSURE: 3866 -4333.38 -70.2098 -68.8754 -69.5511 -4382.51 37.1705 -68.1901 30.1933 -3792.92 ENERGY: 3866 2613.4434 3611.8195 5535.8022 9.5291 -91345.9578 2502.6343 0.0000 0.0000 0.0000 -77072.7295 0.0000 -77072.7295 -77072.7295 0.0000 -4174.7538 -4169.6046 329585.6008 -4174.7538 -4169.6046 PRESSURE: 3867 -4340.98 -67.3048 -72.07 -67.3048 -4389.26 34.2111 -72.07 34.2111 -3798.94 GPRESSURE: 3867 -4333.35 -70.3682 -69.4174 -70.5937 -4382.36 36.693 -68.9796 29.7667 -3793.8 ENERGY: 3867 2613.8302 3612.2040 5535.7259 9.5935 -91347.2841 2502.8510 0.0000 0.0000 0.0000 -77073.0796 0.0000 -77073.0796 -77073.0796 0.0000 -4176.3950 -4169.8382 329585.6008 -4176.3950 -4169.8382 PRESSURE: 3868 -4347.14 -67.9467 -73.2368 -67.9467 -4395.7 32.3611 -73.2368 32.3611 -3801.96 GPRESSURE: 3868 -4333.43 -70.7224 -70.3616 -72.7224 -4382.2 35.7151 -70.4019 28.9077 -3795.73 ENERGY: 3868 2616.0143 3613.3587 5535.5946 9.7505 -91350.0409 2503.4634 0.0000 0.0000 0.0000 -77071.8595 0.0000 -77071.8595 -77071.8595 0.0000 -4181.5993 -4170.4550 329585.6008 -4181.5993 -4170.4550 LINE MINIMIZER BRACKET: DX 0.00047092 0.00094184 DU -0.350115 1.22011 DUDX -1481.75 -87.858 2719.21 PRESSURE: 3869 -4341.46 -67.3763 -72.1836 -67.3763 -4389.79 34.0242 -72.1836 34.0242 -3799.18 GPRESSURE: 3869 -4333.33 -70.4083 -69.5089 -70.8131 -4382.35 36.5967 -69.1237 29.6832 -3794.02 ENERGY: 3869 2613.9638 3612.2963 5535.7115 9.6075 -91347.5620 2502.9014 0.0000 0.0000 0.0000 -77073.0814 0.0000 -77073.0814 -77073.0814 0.0000 -4176.8101 -4169.9017 329585.6008 -4176.8101 -4169.9017 LINE MINIMIZER BRACKET: DX 9.4184e-05 0.000847656 DU -0.00186849 1.22198 DUDX -87.858 191.334 2719.21 PRESSURE: 3870 -4341.24 -67.3516 -72.1322 -67.3516 -4389.54 34.1123 -72.1322 34.1123 -3799.07 GPRESSURE: 3870 -4333.34 -70.3967 -69.4679 -70.7207 -4382.35 36.6438 -69.0583 29.7248 -3793.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2613.9010 3612.2538 5535.7180 9.6011 -91347.4339 2502.8783 0.0000 0.0000 0.0000 -77073.0817 0.0000 -77073.0817 -77073.0817 0.0000 -4176.6165 -4169.8709 329585.6008 -4176.6165 -4169.8709 LINE MINIMIZER BRACKET: DX 5.15161e-05 4.26679e-05 DU -0.00213564 0.000267147 DUDX -87.858 64.7453 191.334 PRESSURE: 3871 -4341.16 -67.3464 -72.1158 -67.3464 -4389.46 34.1386 -72.1158 34.1386 -3799.04 GPRESSURE: 3871 -4333.34 -70.3967 -69.4542 -70.6915 -4382.36 36.6558 -69.0368 29.7335 -3793.9 ENERGY: 3871 2613.8788 3612.2385 5535.7204 9.5988 -91347.3918 2502.8699 0.0000 0.0000 0.0000 -77073.0854 0.0000 -77073.0854 -77073.0854 0.0000 -4176.5523 -4169.8652 329585.6008 -4176.5523 -4169.8652 LINE MINIMIZER BRACKET: DX 3.58127e-05 1.57033e-05 DU -0.00583967 0.00370403 DUDX -87.858 18.2234 64.7453 PRESSURE: 3872 -4341.14 -67.3436 -72.1071 -67.3436 -4389.43 34.1428 -72.1071 34.1428 -3799.03 GPRESSURE: 3872 -4333.34 -70.3952 -69.4461 -70.6834 -4382.35 36.6562 -69.0265 29.7342 -3793.89 ENERGY: 3872 2613.8738 3612.2350 5535.7209 9.5983 -91347.3774 2502.8680 0.0000 0.0000 0.0000 -77073.0814 0.0000 -77073.0814 -77073.0814 0.0000 -4176.5322 -4169.8581 329585.6008 -4176.5322 -4169.8581 LINE MINIMIZER BRACKET: DX 3.58127e-06 1.57033e-05 DU -0.00404677 0.00370403 DUDX 7.60399 18.2234 64.7453 PRESSURE: 3873 -4341.16 -67.3464 -72.1158 -67.3464 -4389.46 34.1386 -72.1158 34.1386 -3799.04 GPRESSURE: 3873 -4333.34 -70.3967 -69.4542 -70.6915 -4382.36 36.6558 -69.0368 29.7335 -3793.9 ENERGY: 3873 2613.8788 3612.2385 5535.7204 9.5988 -91347.3918 2502.8699 0.0000 0.0000 0.0000 -77073.0854 0.0000 -77073.0854 -77073.0854 0.0000 -4176.5523 -4169.8652 329585.6008 -4176.5523 -4169.8652 LINE MINIMIZER REDUCING GRADIENT FROM 2678.42 TO 2.67842 PRESSURE: 3874 -4339.63 -66.0574 -72.3825 -66.0574 -4385.19 34.7237 -72.3825 34.7237 -3797.11 GPRESSURE: 3874 -4334.15 -68.7098 -70.1561 -69.3355 -4381.11 37.1054 -70.4519 30.4463 -3793.53 ENERGY: 3874 2612.6129 3612.4107 5535.6187 9.6057 -91347.4317 2503.1143 0.0000 0.0000 0.0000 -77074.0694 0.0000 -77074.0694 -77074.0694 0.0000 -4173.9755 -4169.5962 329585.6008 -4173.9755 -4169.5962 PRESSURE: 3875 -4338.77 -64.7942 -72.7099 -64.7942 -4381.54 35.315 -72.7099 35.315 -3795.72 GPRESSURE: 3875 -4335.09 -67.0514 -70.8987 -68.0021 -4379.89 37.5341 -71.9074 31.1399 -3793.23 ENERGY: 3875 2611.7289 3612.7006 5535.5244 9.6239 -91347.5285 2503.4107 0.0000 0.0000 0.0000 -77074.5400 0.0000 -77074.5400 -77074.5400 0.0000 -4172.0098 -4169.4046 329585.6008 -4172.0098 -4169.4046 PRESSURE: 3876 -4338.82 -62.1771 -73.4121 -62.1771 -4376.01 36.5567 -73.4121 36.5567 -3794.61 GPRESSURE: 3876 -4337.07 -63.6351 -72.375 -65.2272 -4377.48 38.3698 -74.8023 32.5282 -3792.9 ENERGY: 3876 2611.1080 3613.6338 5535.3581 9.6943 -91347.8115 2504.1638 0.0000 0.0000 0.0000 -77073.8536 0.0000 -77073.8536 -77073.8536 0.0000 -4169.8154 -4169.1520 329585.6008 -4169.8154 -4169.1520 LINE MINIMIZER BRACKET: DX 0.000486754 0.000973509 DU -0.470543 0.686398 DUDX -1532.05 -383.335 1926.28 PRESSURE: 3877 -4338.69 -64.3205 -72.8548 -64.3205 -4380.42 35.5026 -72.8548 35.5026 -3795.43 GPRESSURE: 3877 -4335.51 -66.4367 -71.1843 -67.5005 -4379.49 37.6574 -72.4453 31.3573 -3793.21 ENERGY: 3877 2611.5085 3612.8308 5535.4930 9.6330 -91347.6173 2503.5277 0.0000 0.0000 0.0000 -77074.6243 0.0000 -77074.6243 -77074.6243 0.0000 -4171.5112 -4169.4026 329585.6008 -4171.5112 -4169.4026 LINE MINIMIZER BRACKET: DX 0.000171433 0.000802075 DU -0.0843669 0.770765 DUDX -383.335 21.9067 1926.28 PRESSURE: 3878 -4338.69 -64.3602 -72.8444 -64.3602 -4380.54 35.4898 -72.8444 35.4898 -3795.46 GPRESSURE: 3878 -4335.47 -66.4906 -71.1596 -67.5427 -4379.54 37.651 -72.3953 31.3407 -3793.22 ENERGY: 3878 2611.5284 3612.8171 5535.4961 9.6320 -91347.6143 2503.5157 0.0000 0.0000 0.0000 -77074.6250 0.0000 -77074.6250 -77074.6250 0.0000 -4171.5650 -4169.4101 329585.6008 -4171.5650 -4169.4101 LINE MINIMIZER BRACKET: DX 0.00015429 1.71433e-05 DU -0.0850164 0.000649446 DUDX -383.335 -18.648 21.9067 PRESSURE: 3879 -4338.7 -64.3488 -72.8422 -64.3488 -4380.53 35.4873 -72.8422 35.4873 -3795.46 GPRESSURE: 3879 -4335.48 -66.4766 -71.1601 -67.5306 -4379.54 37.6477 -72.3999 31.3387 -3793.23 ENERGY: 3879 2611.5251 3612.8193 5535.4956 9.6322 -91347.6217 2503.5177 0.0000 0.0000 0.0000 -77074.6318 0.0000 -77074.6318 -77074.6318 0.0000 -4171.5641 -4169.4170 329585.6008 -4171.5641 -4169.4170 LINE MINIMIZER BRACKET: DX 2.82754e-06 1.43158e-05 DU -0.00679227 0.00744172 DUDX -18.648 -11.9748 21.9067 PRESSURE: 3880 -4338.7 -64.3452 -72.8429 -64.3452 -4380.52 35.4893 -72.8429 35.4893 -3795.46 GPRESSURE: 3880 -4335.49 -66.4718 -71.1619 -67.5267 -4379.54 37.6491 -72.4039 31.3408 -3793.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2611.5234 3612.8205 5535.4953 9.6323 -91347.6222 2503.5187 0.0000 0.0000 0.0000 -77074.6320 0.0000 -77074.6320 -77074.6320 0.0000 -4171.5599 -4169.4166 329585.6008 -4171.5599 -4169.4166 LINE MINIMIZER BRACKET: DX 1.43158e-06 1.28842e-05 DU -0.000198737 0.00764046 DUDX -11.9748 -8.58827 21.9067 PRESSURE: 3881 -4338.7 -64.3416 -72.8447 -64.3416 -4380.51 35.4886 -72.8447 35.4886 -3795.45 GPRESSURE: 3881 -4335.49 -66.4672 -71.1647 -67.5229 -4379.53 37.6479 -72.4085 31.3404 -3793.22 ENERGY: 3881 2611.5219 3612.8215 5535.4951 9.6324 -91347.6201 2503.5196 0.0000 0.0000 0.0000 -77074.6296 0.0000 -77074.6296 -77074.6296 0.0000 -4171.5532 -4169.4134 329585.6008 -4171.5532 -4169.4134 LINE MINIMIZER BRACKET: DX 1.43158e-06 1.28842e-06 DU -0.000198737 0.00233998 DUDX -11.9748 -8.58827 -5.53355 PRESSURE: 3882 -4338.7 -64.3452 -72.8429 -64.3452 -4380.52 35.4893 -72.8429 35.4893 -3795.46 GPRESSURE: 3882 -4335.49 -66.4718 -71.1619 -67.5267 -4379.54 37.6491 -72.4039 31.3408 -3793.23 ENERGY: 3882 2611.5234 3612.8205 5535.4953 9.6323 -91347.6222 2503.5187 0.0000 0.0000 0.0000 -77074.6320 0.0000 -77074.6320 -77074.6320 0.0000 -4171.5599 -4169.4166 329585.6008 -4171.5599 -4169.4166 LINE MINIMIZER REDUCING GRADIENT FROM 2661.96 TO 2.66196 PRESSURE: 3883 -4337.61 -65.32 -73.16 -65.32 -4381.54 36.8375 -73.16 36.8375 -3790.85 GPRESSURE: 3883 -4336.74 -67.2514 -71.3648 -68.049 -4383.07 38.8572 -73.309 32.7808 -3790.37 ENERGY: 3883 2611.0303 3612.8951 5535.4072 9.5551 -91348.3715 2503.9196 0.0000 0.0000 0.0000 -77075.5641 0.0000 -77075.5641 -77075.5641 0.0000 -4170.0009 -4170.0600 329585.6008 -4170.0009 -4170.0600 PRESSURE: 3884 -4337.29 -66.4251 -73.5285 -66.4251 -4383.29 38.1929 -73.5285 38.1929 -3786.97 GPRESSURE: 3884 -4338.22 -68.1653 -71.6044 -68.6999 -4386.79 40.049 -74.2586 34.2123 -3787.78 ENERGY: 3884 2610.9474 3613.0908 5535.3258 9.4857 -91349.2981 2504.3714 0.0000 0.0000 0.0000 -77076.0770 0.0000 -77076.0770 -77076.0770 0.0000 -4169.1855 -4170.9281 329585.6008 -4169.1855 -4170.9281 PRESSURE: 3885 -4337.99 -68.545 -74.1146 -68.545 -4388.41 40.9505 -74.1146 40.9505 -3780.43 GPRESSURE: 3885 -4340.93 -69.8924 -71.9053 -69.9105 -4394.09 42.4291 -75.9532 37.073 -3782.45 ENERGY: 3885 2612.0161 3613.8451 5535.1833 9.3698 -91350.9664 2505.4316 0.0000 0.0000 0.0000 -77075.1205 0.0000 -77075.1205 -77075.1205 0.0000 -4168.9425 -4172.4891 329585.6008 -4168.9425 -4172.4891 LINE MINIMIZER BRACKET: DX 0.000486541 0.000973081 DU -0.512918 0.956475 DUDX -1458.59 -251.103 2180.36 PRESSURE: 3886 -4337.25 -66.6442 -73.5994 -66.6442 -4383.72 38.4654 -73.5994 38.4654 -3786.24 GPRESSURE: 3886 -4338.48 -68.3458 -71.6485 -68.8281 -4387.54 40.2876 -74.4451 34.4969 -3787.26 ENERGY: 3886 2610.9808 3613.1454 5535.3101 9.4725 -91349.4743 2504.4697 0.0000 0.0000 0.0000 -77076.0958 0.0000 -77076.0958 -77076.0958 0.0000 -4169.0707 -4171.0914 329585.6008 -4169.0707 -4171.0914 LINE MINIMIZER BRACKET: DX 9.90016e-05 0.000874079 DU -0.0188534 0.975329 DUDX -251.103 -4.93797 2180.36 PRESSURE: 3887 -4337.24 -66.8459 -73.6535 -66.8459 -4384.09 38.7015 -73.6535 38.7015 -3785.6 GPRESSURE: 3887 -4338.71 -68.5113 -71.6792 -68.9478 -4388.18 40.4926 -74.6003 34.7422 -3786.79 ENERGY: 3887 2611.0245 3613.1978 5535.2964 9.4611 -91349.6204 2504.5582 0.0000 0.0000 0.0000 -77076.0824 0.0000 -77076.0824 -77076.0824 0.0000 -4168.9766 -4171.2252 329585.6008 -4168.9766 -4171.2252 LINE MINIMIZER BRACKET: DX 9.90016e-05 8.74079e-05 DU -0.0188534 0.0134349 DUDX -251.103 -4.93797 212.763 PRESSURE: 3888 -4337.24 -66.6612 -73.6103 -66.6612 -4383.76 38.4898 -73.6103 38.4898 -3786.17 GPRESSURE: 3888 -4338.5 -68.3593 -71.6569 -68.8364 -4387.6 40.3089 -74.466 34.523 -3787.21 ENERGY: 3888 2610.9846 3613.1505 5535.3087 9.4713 -91349.4871 2504.4784 0.0000 0.0000 0.0000 -77076.0936 0.0000 -77076.0936 -77076.0936 0.0000 -4169.0584 -4171.1029 329585.6008 -4169.0584 -4171.1029 LINE MINIMIZER BRACKET: DX 9.90016e-05 8.74079e-06 DU -0.0188534 0.00228519 DUDX -251.103 -4.93797 16.7846 PRESSURE: 3889 -4337.25 -66.6464 -73.6007 -66.6464 -4383.73 38.4678 -73.6007 38.4678 -3786.24 GPRESSURE: 3889 -4338.48 -68.3477 -71.6496 -68.8291 -4387.55 40.2898 -74.4473 34.4996 -3787.26 ENERGY: 3889 2610.9812 3613.1460 5535.3100 9.4723 -91349.4780 2504.4705 0.0000 0.0000 0.0000 -77076.0980 0.0000 -77076.0980 -77076.0980 0.0000 -4169.0723 -4171.0954 329585.6008 -4169.0723 -4171.0954 LINE MINIMIZER BRACKET: DX 8.74079e-07 7.86671e-06 DU -0.00221266 0.00449785 DUDX -4.93797 -2.77914 16.7846 PRESSURE: 3890 -4337.25 -66.648 -73.6013 -66.648 -4383.73 38.4703 -73.6013 38.4703 -3786.24 GPRESSURE: 3890 -4338.48 -68.3491 -71.6499 -68.83 -4387.55 40.292 -74.4488 34.5021 -3787.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2610.9815 3613.1464 5535.3098 9.4722 -91349.4796 2504.4713 0.0000 0.0000 0.0000 -77076.0983 0.0000 -77076.0983 -77076.0983 0.0000 -4169.0717 -4171.0970 329585.6008 -4169.0717 -4171.0970 LINE MINIMIZER BRACKET: DX 7.86671e-07 7.08004e-06 DU -0.000279649 0.0047775 DUDX -2.77914 -0.821478 16.7846 LINE MINIMIZER REDUCING GRADIENT FROM 2881.27 TO 2.88127 PRESSURE: 3891 -4340.11 -66.7556 -73.0155 -66.7556 -4385.95 37.4651 -73.0155 37.4651 -3790.29 GPRESSURE: 3891 -4340.47 -68.0322 -71.1209 -68.4146 -4388.23 40.1441 -74.1273 34.4929 -3790.85 ENERGY: 3891 2611.2781 3613.5189 5535.2349 9.4026 -91351.6094 2505.0666 0.0000 0.0000 0.0000 -77077.1083 0.0000 -77077.1083 -77077.1083 0.0000 -4172.1155 -4173.1836 329585.6008 -4172.1155 -4173.1836 PRESSURE: 3892 -4343.64 -66.8315 -72.4506 -66.8315 -4388.81 36.4918 -72.4506 36.4918 -3794.83 GPRESSURE: 3892 -4342.55 -67.6773 -70.5922 -67.9656 -4388.93 40.0031 -73.804 34.4987 -3794.45 ENERGY: 3892 2611.9891 3614.0110 5535.1668 9.3398 -91353.7635 2505.7179 0.0000 0.0000 0.0000 -77077.5387 0.0000 -77077.5387 -77077.5387 0.0000 -4175.7607 -4175.3122 329585.6008 -4175.7607 -4175.3122 PRESSURE: 3893 -4352.71 -67.1335 -71.3445 -67.1335 -4396.54 34.5746 -71.3445 34.5746 -3805.66 GPRESSURE: 3893 -4347 -67.1054 -69.505 -67.2068 -4390.49 39.6794 -73.131 34.4907 -3801.97 ENERGY: 3893 2614.6605 3615.3543 5535.0512 9.2349 -91358.2455 2507.1942 0.0000 0.0000 0.0000 -77076.7504 0.0000 -77076.7504 -77076.7504 0.0000 -4184.9701 -4179.8211 329585.6008 -4184.9701 -4179.8211 LINE MINIMIZER BRACKET: DX 0.000463878 0.000927757 DU -0.430443 0.788332 DUDX -1600.5 -313.99 2282.54 PRESSURE: 3894 -4344.72 -66.8718 -72.2842 -66.8718 -4389.75 36.2005 -72.2842 36.2005 -3796.18 GPRESSURE: 3894 -4343.16 -67.601 -70.4319 -67.8647 -4389.18 39.9317 -73.6977 34.4685 -3795.46 ENERGY: 3894 2612.2521 3614.1643 5535.1496 9.3241 -91354.3804 2505.9035 0.0000 0.0000 0.0000 -77077.5868 0.0000 -77077.5868 -77077.5868 0.0000 -4176.8840 -4175.9316 329585.6008 -4176.8840 -4175.9316 LINE MINIMIZER BRACKET: DX 0.000125163 0.000802594 DU -0.0480534 0.836385 DUDX -313.99 34.1518 2282.54 PRESSURE: 3895 -4344.62 -66.868 -72.2996 -66.868 -4389.65 36.2265 -72.2996 36.2265 -3796.04 GPRESSURE: 3895 -4343.11 -67.6085 -70.4463 -67.8751 -4389.16 39.9364 -73.7069 34.4686 -3795.36 ENERGY: 3895 2612.2245 3614.1486 5535.1513 9.3256 -91354.3228 2505.8847 0.0000 0.0000 0.0000 -77077.5881 0.0000 -77077.5881 -77077.5881 0.0000 -4176.7747 -4175.8746 329585.6008 -4176.7747 -4175.8746 LINE MINIMIZER BRACKET: DX 0.000112647 1.25163e-05 DU -0.0493766 0.00132321 DUDX -313.99 -0.686737 34.1518 LINE MINIMIZER REDUCING GRADIENT FROM 2997.95 TO 2.99795 PRESSURE: 3896 -4345.17 -67.1809 -72.0516 -67.1809 -4389.93 35.8624 -72.0516 35.8624 -3797.22 GPRESSURE: 3896 -4342.09 -67.0848 -70.7335 -67.9404 -4386.34 40.1933 -73.9373 34.7272 -3795.24 ENERGY: 3896 2612.3436 3614.3940 5535.0830 9.3180 -91356.3964 2506.5594 0.0000 0.0000 0.0000 -77078.6984 0.0000 -77078.6984 -77078.6984 0.0000 -4177.4419 -4174.5558 329585.6008 -4177.4419 -4174.5558 PRESSURE: 3897 -4346.43 -67.5215 -71.7857 -67.5215 -4390.78 35.4387 -71.7857 35.4387 -3798.92 GPRESSURE: 3897 -4341.19 -66.5781 -70.9888 -68.0234 -4383.45 40.367 -74.1361 34.9127 -3795.13 ENERGY: 3897 2612.8798 3614.7440 5535.0206 9.3182 -91358.4776 2507.2938 0.0000 0.0000 0.0000 -77079.2211 0.0000 -77079.2211 -77079.2211 0.0000 -4178.7114 -4173.2568 329585.6008 -4178.7114 -4173.2568 PRESSURE: 3898 -4350.57 -68.2908 -71.2354 -68.2908 -4394.4 34.671 -71.2354 34.671 -3804.03 GPRESSURE: 3898 -4339.19 -65.6421 -71.4334 -68.2646 -4377.69 40.7426 -74.4597 35.3259 -3795.1 ENERGY: 3898 2615.2089 3615.7577 5534.9133 9.3421 -91362.6152 2508.9485 0.0000 0.0000 0.0000 -77078.4446 0.0000 -77078.4446 -77078.4446 0.0000 -4182.9993 -4170.6616 329585.6008 -4182.9993 -4170.6616 LINE MINIMIZER BRACKET: DX 0.000452458 0.000904915 DU -0.522746 0.776501 DUDX -1699.13 -393.934 2243.41 PRESSURE: 3899 -4346.92 -67.6146 -71.7223 -67.6146 -4391.15 35.2842 -71.7223 35.2842 -3799.59 GPRESSURE: 3899 -4340.87 -66.4059 -71.0841 -68.0358 -4382.51 40.3953 -74.2141 34.9445 -3795.13 ENERGY: 3899 2613.1350 3614.8757 5535.0022 9.3199 -91359.1226 2507.5376 0.0000 0.0000 0.0000 -77079.2523 0.0000 -77079.2523 -77079.2523 0.0000 -4179.2220 -4172.8390 329585.6008 -4179.2220 -4172.8390 LINE MINIMIZER BRACKET: DX 0.00014236 0.000762555 DU -0.0311779 0.807679 DUDX -393.934 18.4341 2243.41 PRESSURE: 3900 -4346.85 -67.6026 -71.7332 -67.6026 -4391.1 35.3046 -71.7332 35.3046 -3799.52 GPRESSURE: 3900 -4340.89 -66.4205 -71.0796 -68.0312 -4382.6 40.3983 -74.2102 34.9463 -3795.13 TIMING: 3900 CPU: 1509.67, 0.38643/step Wall: 1509.67, 0.38643/step, 0.0107342 hours remaining, 2553.117188 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 2613.1076 3614.8621 5535.0040 9.3197 -91359.0501 2507.5129 0.0000 0.0000 0.0000 -77079.2439 0.0000 -77079.2439 -77079.2439 0.0000 -4179.1589 -4172.8713 329585.6008 -4179.1589 -4172.8713 LINE MINIMIZER BRACKET: DX 1.4236e-05 0.000762555 DU -0.00843057 0.807679 DUDX -22.8272 18.4341 2243.41 PRESSURE: 3901 -4346.92 -67.6154 -71.7232 -67.6154 -4391.14 35.2856 -71.7232 35.2856 -3799.59 GPRESSURE: 3901 -4340.87 -66.4095 -71.0835 -68.0374 -4382.52 40.395 -74.2137 34.9441 -3795.13 ENERGY: 3901 2613.1322 3614.8744 5535.0023 9.3199 -91359.1150 2507.5351 0.0000 0.0000 0.0000 -77079.2512 0.0000 -77079.2512 -77079.2512 0.0000 -4179.2152 -4172.8418 329585.6008 -4179.2152 -4172.8418 LINE MINIMIZER BRACKET: DX 1.4236e-06 0.000762555 DU -0.00115683 0.807679 DUDX 14.3094 18.4341 2243.41 PRESSURE: 3902 -4346.92 -67.6146 -71.7223 -67.6146 -4391.15 35.2842 -71.7223 35.2842 -3799.59 GPRESSURE: 3902 -4340.87 -66.4059 -71.0841 -68.0358 -4382.51 40.3953 -74.2141 34.9445 -3795.13 ENERGY: 3902 2613.1350 3614.8757 5535.0022 9.3199 -91359.1226 2507.5376 0.0000 0.0000 0.0000 -77079.2523 0.0000 -77079.2523 -77079.2523 0.0000 -4179.2220 -4172.8390 329585.6008 -4179.2220 -4172.8390 LINE MINIMIZER REDUCING GRADIENT FROM 2663.54 TO 2.66354 PRESSURE: 3903 -4345.56 -68.1736 -72.1748 -68.1736 -4390.04 35.5557 -72.1748 35.5557 -3794.73 GPRESSURE: 3903 -4341.23 -66.7736 -71.6763 -68.8281 -4382.81 39.6568 -74.7869 34.316 -3791.38 ENERGY: 3903 2612.2621 3614.5351 5534.9371 9.3552 -91359.5717 2508.2446 0.0000 0.0000 0.0000 -77080.2377 0.0000 -77080.2377 -77080.2377 0.0000 -4176.7763 -4171.8059 329585.6008 -4176.7763 -4171.8059 PRESSURE: 3904 -4344.85 -68.704 -72.6504 -68.704 -4389.46 35.8345 -72.6504 35.8345 -3790.4 GPRESSURE: 3904 -4341.69 -67.109 -72.2744 -69.5868 -4383.07 38.9156 -75.368 33.6843 -3787.71 ENERGY: 3904 2611.8058 3614.3115 5534.8801 9.3992 -91360.0455 2509.0059 0.0000 0.0000 0.0000 -77080.6430 0.0000 -77080.6430 -77080.6430 0.0000 -4174.9037 -4170.8243 329585.6008 -4174.9037 -4170.8243 PRESSURE: 3905 -4345.11 -69.8812 -73.6431 -69.8812 -4389.79 36.3683 -73.6431 36.3683 -3783.2 GPRESSURE: 3905 -4342.68 -67.8794 -73.4852 -71.2031 -4383.38 37.3762 -76.5408 32.3712 -3780.42 ENERGY: 3905 2612.1447 3614.2146 5534.7904 9.5135 -91360.9177 2510.6964 0.0000 0.0000 0.0000 -77079.5581 0.0000 -77079.5581 -77079.5581 0.0000 -4172.7006 -4168.8258 329585.6008 -4172.7006 -4168.8258 LINE MINIMIZER BRACKET: DX 0.000475522 0.000951044 DU -0.405362 1.08491 DUDX -1400.28 -133.379 2415.72 PRESSURE: 3906 -4344.84 -68.8289 -72.7671 -68.8289 -4389.42 35.8705 -72.7671 35.8705 -3789.63 GPRESSURE: 3906 -4341.85 -67.1939 -72.4141 -69.7556 -4383.13 38.7461 -75.5041 33.5357 -3787.01 ENERGY: 3906 2611.7645 3614.2807 5534.8696 9.4091 -91360.1687 2509.1648 0.0000 0.0000 0.0000 -77080.6800 0.0000 -77080.6800 -77080.6800 0.0000 -4174.6279 -4170.6638 329585.6008 -4174.6279 -4170.6638 LINE MINIMIZER BRACKET: DX 9.51044e-05 0.00085594 DU -0.0369251 1.12184 DUDX -133.379 120.569 2415.72 PRESSURE: 3907 -4344.84 -68.8148 -72.7418 -68.8148 -4389.42 35.8586 -72.7418 35.8586 -3789.71 GPRESSURE: 3907 -4341.84 -67.1851 -72.3863 -69.7363 -4383.12 38.7587 -75.4765 33.5455 -3787.08 ENERGY: 3907 2611.7685 3614.2841 5534.8708 9.4079 -91360.1534 2509.1459 0.0000 0.0000 0.0000 -77080.6761 0.0000 -77080.6761 -77080.6761 0.0000 -4174.6586 -4170.6820 329585.6008 -4174.6586 -4170.6820 LINE MINIMIZER BRACKET: DX 1.12677e-05 0.00085594 DU -0.00385092 1.12184 DUDX 90.5391 120.569 2415.72 PRESSURE: 3908 -4344.84 -68.8289 -72.7671 -68.8289 -4389.42 35.8705 -72.7671 35.8705 -3789.63 GPRESSURE: 3908 -4341.85 -67.1939 -72.4141 -69.7556 -4383.13 38.7461 -75.5041 33.5357 -3787.01 ENERGY: 3908 2611.7645 3614.2807 5534.8696 9.4091 -91360.1687 2509.1648 0.0000 0.0000 0.0000 -77080.6800 0.0000 -77080.6800 -77080.6800 0.0000 -4174.6279 -4170.6638 329585.6008 -4174.6279 -4170.6638 LINE MINIMIZER REDUCING GRADIENT FROM 2753.98 TO 2.75398 PRESSURE: 3909 -4339.01 -68.0292 -72.0676 -68.0292 -4383.84 35.9975 -72.0676 35.9975 -3787.46 GPRESSURE: 3909 -4338.27 -66.6727 -71.3684 -69.0233 -4380.73 37.721 -74.4715 33.0313 -3786.9 ENERGY: 3909 2611.0083 3613.6406 5534.7935 9.4435 -91360.1668 2509.6795 0.0000 0.0000 0.0000 -77081.6013 0.0000 -77081.6013 -77081.6013 0.0000 -4170.1034 -4168.6340 329585.6008 -4170.1034 -4168.6340 PRESSURE: 3910 -4333.83 -67.1757 -71.4307 -67.1757 -4378.72 36.0723 -71.4307 36.0723 -3785.89 GPRESSURE: 3910 -4334.76 -66.081 -70.3795 -68.2227 -4378.19 36.6338 -73.4888 32.4704 -3786.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2610.6697 3613.1220 5534.7241 9.4836 -91360.1548 2510.2503 0.0000 0.0000 0.0000 -77081.9049 0.0000 -77081.9049 -77081.9049 0.0000 -4166.1480 -4166.6113 329585.6008 -4166.1480 -4166.6113 PRESSURE: 3911 -4325.4 -65.6278 -70.0478 -65.6278 -4370.53 36.3112 -70.0478 36.3112 -3784.44 GPRESSURE: 3911 -4327.9 -65.0339 -68.2674 -66.7563 -4373.37 34.5297 -71.3786 31.4311 -3787.05 ENERGY: 3911 2611.2471 3612.4500 5534.6055 9.5809 -91360.2545 2511.5647 0.0000 0.0000 0.0000 -77080.8063 0.0000 -77080.8063 -77080.8063 0.0000 -4160.1238 -4162.7747 329585.6008 -4160.1238 -4162.7747 LINE MINIMIZER BRACKET: DX 0.000455211 0.000910422 DU -0.303601 1.09859 DUDX -1424.28 -91.778 2590.35 PRESSURE: 3912 -4332.88 -67.0259 -71.3051 -67.0259 -4377.78 36.0966 -71.3051 36.0966 -3785.59 GPRESSURE: 3912 -4334.07 -65.9819 -70.181 -68.0842 -4377.69 36.4253 -73.2922 32.3671 -3786.83 ENERGY: 3912 2610.6522 3613.0329 5534.7110 9.4923 -91360.1419 2510.3713 0.0000 0.0000 0.0000 -77081.8821 0.0000 -77081.8821 -77081.8821 0.0000 -4165.4143 -4166.1970 329585.6008 -4165.4143 -4166.1970 LINE MINIMIZER BRACKET: DX 0.000455211 9.10422e-05 DU -0.303601 0.0227762 DUDX -1424.28 -91.778 175.33 PRESSURE: 3913 -4333.71 -67.143 -71.4203 -67.143 -4378.59 36.0743 -71.4203 36.0743 -3785.86 GPRESSURE: 3913 -4334.68 -66.0545 -70.3595 -68.1912 -4378.12 36.6048 -73.4686 32.4553 -3786.89 ENERGY: 3913 2610.6664 3613.1098 5534.7223 9.4848 -91360.1610 2510.2664 0.0000 0.0000 0.0000 -77081.9113 0.0000 -77081.9113 -77081.9113 0.0000 -4166.0575 -4166.5652 329585.6008 -4166.0575 -4166.5652 LINE MINIMIZER BRACKET: DX 1.22177e-05 7.88246e-05 DU -0.00635049 0.0291267 DUDX -91.778 -55.9705 175.33 PRESSURE: 3914 -4333.63 -67.1274 -71.4082 -67.1274 -4378.51 36.0753 -71.4082 36.0753 -3785.83 GPRESSURE: 3914 -4334.62 -66.0432 -70.3406 -68.177 -4378.08 36.5861 -73.4506 32.445 -3786.88 ENERGY: 3914 2610.6644 3613.1019 5534.7212 9.4855 -91360.1551 2510.2768 0.0000 0.0000 0.0000 -77081.9051 0.0000 -77081.9051 -77081.9051 0.0000 -4165.9877 -4166.5241 329585.6008 -4165.9877 -4166.5241 LINE MINIMIZER BRACKET: DX 1.22177e-05 7.88246e-06 DU -0.00635049 0.00612397 DUDX -91.778 -55.9705 -32.8364 PRESSURE: 3915 -4333.71 -67.143 -71.4203 -67.143 -4378.59 36.0743 -71.4203 36.0743 -3785.86 GPRESSURE: 3915 -4334.68 -66.0545 -70.3595 -68.1912 -4378.12 36.6048 -73.4686 32.4553 -3786.89 ENERGY: 3915 2610.6664 3613.1098 5534.7223 9.4848 -91360.1610 2510.2664 0.0000 0.0000 0.0000 -77081.9113 0.0000 -77081.9113 -77081.9113 0.0000 -4166.0575 -4166.5652 329585.6008 -4166.0575 -4166.5652 LINE MINIMIZER REDUCING GRADIENT FROM 2578.98 TO 2.57898 PRESSURE: 3916 -4332.16 -67.4319 -71.724 -67.4319 -4377.1 36.096 -71.724 36.096 -3783.4 GPRESSURE: 3916 -4333.89 -66.4901 -70.7542 -67.9884 -4376.49 36.2882 -73.9832 32.822 -3785.2 ENERGY: 3916 2611.3772 3612.6272 5534.6429 9.4804 -91361.7451 2510.7216 0.0000 0.0000 0.0000 -77082.8958 0.0000 -77082.8958 -77082.8958 0.0000 -4164.2172 -4165.1940 329585.6008 -4164.2172 -4165.1940 PRESSURE: 3917 -4331.15 -67.7271 -71.9612 -67.7271 -4376.15 36.0705 -71.9612 36.0705 -3781.48 GPRESSURE: 3917 -4333.12 -66.9116 -71.0773 -67.7752 -4374.88 35.9157 -74.4217 33.1424 -3783.61 ENERGY: 3917 2612.4505 3612.2630 5534.5709 9.4860 -91363.3558 2511.2243 0.0000 0.0000 0.0000 -77083.3611 0.0000 -77083.3611 -77083.3611 0.0000 -4162.9269 -4163.8730 329585.6008 -4162.9269 -4163.8730 PRESSURE: 3918 -4330.74 -68.1977 -72.5327 -68.1977 -4375.81 35.9139 -72.5327 35.9139 -3778.96 GPRESSURE: 3918 -4331.63 -67.5862 -71.782 -67.1812 -4371.64 35.0809 -75.3717 33.6833 -3780.41 ENERGY: 3918 2615.6871 3611.8895 5534.4493 9.5268 -91366.5199 2512.3743 0.0000 0.0000 0.0000 -77082.5929 0.0000 -77082.5929 -77082.5929 0.0000 -4161.8358 -4161.2260 329585.6008 -4161.8358 -4161.2260 LINE MINIMIZER BRACKET: DX 0.000482931 0.000965861 DU -0.465359 0.76825 DUDX -1453.41 -325.532 1941.02 PRESSURE: 3919 -4330.95 -67.8146 -72.0472 -67.8146 -4376.02 36.0239 -72.0472 36.0239 -3781 GPRESSURE: 3919 -4332.9 -67.0316 -71.1845 -67.7122 -4374.46 35.7713 -74.5657 33.196 -3783.14 ENERGY: 3919 2612.8302 3612.1794 5534.5514 9.4894 -91363.8285 2511.3793 0.0000 0.0000 0.0000 -77083.3989 0.0000 -77083.3989 -77083.3989 0.0000 -4162.6553 -4163.5008 329585.6008 -4162.6553 -4163.5008 LINE MINIMIZER BRACKET: DX 0.000140248 0.000825613 DU -0.0377252 0.805976 DUDX -325.532 2.63461 1941.02 PRESSURE: 3920 -4330.96 -67.8107 -72.0428 -67.8107 -4376.03 36.0234 -72.0428 36.0234 -3781.05 GPRESSURE: 3920 -4332.91 -67.0246 -71.1779 -67.7225 -4374.5 35.7813 -74.5554 33.1869 -3783.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2612.7908 3612.1873 5534.5533 9.4891 -91363.7801 2511.3636 0.0000 0.0000 0.0000 -77083.3960 0.0000 -77083.3960 -77083.3960 0.0000 -4162.6790 -4163.5366 329585.6008 -4162.6790 -4163.5366 LINE MINIMIZER BRACKET: DX 1.40248e-05 0.000825613 DU -0.00288633 0.805976 DUDX -30.1589 2.63461 1941.02 PRESSURE: 3921 -4330.95 -67.816 -72.0448 -67.816 -4376.03 36.0264 -72.0448 36.0264 -3781.01 GPRESSURE: 3921 -4332.9 -67.0329 -71.1819 -67.7149 -4374.47 35.7749 -74.5627 33.1976 -3783.16 ENERGY: 3921 2612.8262 3612.1801 5534.5516 9.4894 -91363.8287 2511.3777 0.0000 0.0000 0.0000 -77083.4036 0.0000 -77083.4036 -77083.4036 0.0000 -4162.6634 -4163.5101 329585.6008 -4162.6634 -4163.5101 LINE MINIMIZER BRACKET: DX 1.26223e-05 1.40248e-06 DU -0.00759459 0.00470826 DUDX -30.1589 -0.657719 2.63461 LINE MINIMIZER REDUCING GRADIENT FROM 2497.31 TO 2.49731 PRESSURE: 3922 -4334.39 -67.3178 -72.8692 -67.3178 -4377.5 36.3772 -72.8692 36.3772 -3780.69 GPRESSURE: 3922 -4336.31 -66.5581 -72.3652 -66.976 -4374.29 35.913 -75.5865 34.2067 -3780.68 ENERGY: 3922 2613.6198 3611.9228 5534.4543 9.4786 -91365.8646 2512.0845 0.0000 0.0000 0.0000 -77084.3046 0.0000 -77084.3046 -77084.3046 0.0000 -4164.1917 -4163.7620 329585.6008 -4164.1917 -4163.7620 PRESSURE: 3923 -4338.42 -66.7728 -73.6879 -66.7728 -4379.58 36.7217 -73.6879 36.7217 -3780.9 GPRESSURE: 3923 -4339.79 -66.0152 -73.5393 -66.1717 -4374.22 36.048 -76.5942 35.205 -3778.3 ENERGY: 3923 2614.7849 3611.7826 5534.3639 9.4774 -91367.9530 2512.8334 0.0000 0.0000 0.0000 -77084.7108 0.0000 -77084.7108 -77084.7108 0.0000 -4166.3020 -4164.1062 329585.6008 -4166.3020 -4164.1062 PRESSURE: 3924 -4348.04 -65.9509 -75.3353 -65.9509 -4385.18 37.4298 -75.3353 37.4298 -3782.78 GPRESSURE: 3924 -4346.73 -65.1453 -75.8691 -64.7913 -4373.99 36.3427 -78.6094 37.2401 -3773.67 ENERGY: 3924 2618.2318 3611.8536 5534.2034 9.5035 -91372.0555 2514.4592 0.0000 0.0000 0.0000 -77083.8039 0.0000 -77083.8039 -77083.8039 0.0000 -4171.9975 -4164.7968 329585.6008 -4171.9975 -4164.7968 LINE MINIMIZER BRACKET: DX 0.000481918 0.000963835 DU -0.406217 0.906963 DUDX -1364.04 -229.15 2048.92 PRESSURE: 3925 -4339.31 -66.7059 -73.864 -66.7059 -4380.02 36.7738 -73.864 36.7738 -3781.01 GPRESSURE: 3925 -4340.5 -65.9472 -73.785 -66.0527 -4374.17 36.0584 -76.8097 35.3894 -3777.83 ENERGY: 3925 2615.0626 3611.7686 5534.3466 9.4783 -91368.3630 2512.9883 0.0000 0.0000 0.0000 -77084.7187 0.0000 -77084.7187 -77084.7187 0.0000 -4166.7774 -4164.1684 329585.6008 -4166.7774 -4164.1684 LINE MINIMIZER BRACKET: DX 9.63835e-05 0.000867452 DU -0.00781456 0.914778 DUDX -229.15 -1.84726 2048.92 LINE MINIMIZER REDUCING GRADIENT FROM 2813.01 TO 2.81301 PRESSURE: 3926 -4336.17 -65.7887 -73.3908 -65.7887 -4378.23 37.8726 -73.3908 37.8726 -3782.94 GPRESSURE: 3926 -4336.88 -64.9442 -73.0306 -65.4902 -4372.8 37.0575 -75.6185 37.1055 -3778.92 ENERGY: 3926 2614.5873 3611.5558 5534.2268 9.4632 -91369.0464 2513.5672 0.0000 0.0000 0.0000 -77085.6460 0.0000 -77085.6460 -77085.6460 0.0000 -4165.7825 -4162.8687 329585.6008 -4165.7825 -4162.8687 PRESSURE: 3927 -4333.74 -64.9104 -72.9678 -64.9104 -4377 38.8968 -72.9678 38.8968 -3785.47 GPRESSURE: 3927 -4333.37 -63.9602 -72.3198 -64.9517 -4371.42 37.9846 -74.4714 38.7516 -3780.12 ENERGY: 3927 2614.5502 3611.4655 5534.1147 9.4554 -91369.7518 2514.1906 0.0000 0.0000 0.0000 -77085.9755 0.0000 -77085.9755 -77085.9755 0.0000 -4165.4035 -4161.6352 329585.6008 -4165.4035 -4161.6352 PRESSURE: 3928 -4330.67 -63.2193 -72.1404 -63.2193 -4376.42 40.9549 -72.1404 40.9549 -3792.16 GPRESSURE: 3928 -4326.36 -61.9848 -70.8841 -63.8698 -4368.88 39.8773 -72.1672 42.0803 -3782.61 ENERGY: 3928 2615.7916 3611.6521 5533.9135 9.4613 -91371.1640 2515.5721 0.0000 0.0000 0.0000 -77084.7735 0.0000 -77084.7735 -77084.7735 0.0000 -4166.4154 -4159.2825 329585.6008 -4166.4154 -4159.2825 LINE MINIMIZER BRACKET: DX 0.000451327 0.000902655 DU -0.329567 1.20202 DUDX -1442.04 -69.2273 2685.89 PRESSURE: 3929 -4333.28 -64.7446 -72.8897 -64.7446 -4376.82 39.1131 -72.8897 39.1131 -3786.02 GPRESSURE: 3929 -4332.62 -63.7707 -72.1814 -64.8486 -4371.15 38.1826 -74.2481 39.0967 -3780.34 ENERGY: 3929 2614.5954 3611.4621 5534.0932 9.4547 -91369.8725 2514.3206 0.0000 0.0000 0.0000 -77085.9467 0.0000 -77085.9467 -77085.9467 0.0000 -4165.3746 -4161.3695 329585.6008 -4165.3746 -4161.3695 LINE MINIMIZER BRACKET: DX 0.000451327 9.02655e-05 DU -0.329567 0.0288614 DUDX -1442.04 -69.2273 205.585 PRESSURE: 3930 -4333.69 -64.8957 -72.9548 -64.8957 -4376.98 38.9166 -72.9548 38.9166 -3785.53 GPRESSURE: 3930 -4333.29 -63.9427 -72.3015 -64.9422 -4371.4 38.0034 -74.4434 38.7849 -3780.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2614.5539 3611.4649 5534.1125 9.4553 -91369.7654 2514.2035 0.0000 0.0000 0.0000 -77085.9753 0.0000 -77085.9753 -77085.9753 0.0000 -4165.4013 -4161.6106 329585.6008 -4165.4013 -4161.6106 LINE MINIMIZER BRACKET: DX 0.000451327 9.02655e-06 DU -0.329567 0.000260643 DUDX -1442.04 -69.2273 -41.762 PRESSURE: 3931 -4333.74 -64.9104 -72.9678 -64.9104 -4377 38.8968 -72.9678 38.8968 -3785.47 GPRESSURE: 3931 -4333.37 -63.9602 -72.3198 -64.9517 -4371.42 37.9846 -74.4714 38.7516 -3780.12 ENERGY: 3931 2614.5502 3611.4655 5534.1147 9.4554 -91369.7518 2514.1906 0.0000 0.0000 0.0000 -77085.9755 0.0000 -77085.9755 -77085.9755 0.0000 -4165.4035 -4161.6352 329585.6008 -4165.4035 -4161.6352 LINE MINIMIZER REDUCING GRADIENT FROM 2742.5 TO 2.7425 PRESSURE: 3932 -4332.24 -65.4864 -72.8609 -65.4864 -4374.71 38.7815 -72.8609 38.7815 -3783.94 GPRESSURE: 3932 -4331.32 -64.2171 -71.7721 -65.9109 -4370.86 37.92 -73.7912 38.8393 -3781.39 ENERGY: 3932 2613.4135 3611.3962 5534.0113 9.4337 -91369.7785 2514.5786 0.0000 0.0000 0.0000 -77086.9451 0.0000 -77086.9451 -77086.9451 0.0000 -4163.6299 -4161.1877 329585.6008 -4163.6299 -4161.1877 PRESSURE: 3933 -4331.36 -66.0528 -72.7866 -66.0528 -4373.1 38.5888 -72.7866 38.5888 -3782.91 GPRESSURE: 3933 -4329.31 -64.4391 -71.2482 -66.8466 -4370.44 37.7851 -73.1335 38.8538 -3782.7 ENERGY: 3933 2612.6176 3611.4239 5533.9144 9.4188 -91369.8487 2515.0090 0.0000 0.0000 0.0000 -77087.4651 0.0000 -77087.4651 -77087.4651 0.0000 -4162.4597 -4160.8137 329585.6008 -4162.4597 -4160.8137 PRESSURE: 3934 -4331.46 -67.2547 -72.5927 -67.2547 -4371.36 38.2473 -72.5927 38.2473 -3782.32 GPRESSURE: 3934 -4325.41 -64.8801 -70.1385 -68.7163 -4369.45 37.5702 -71.7431 38.9421 -3785.36 ENERGY: 3934 2612.0480 3611.7698 5533.7401 9.4091 -91369.9360 2515.9987 0.0000 0.0000 0.0000 -77086.9703 0.0000 -77086.9703 -77086.9703 0.0000 -4161.7122 -4160.0753 329585.6008 -4161.7122 -4160.0753 LINE MINIMIZER BRACKET: DX 0.000460154 0.000920307 DU -0.52005 0.494844 DUDX -1672.05 -600.662 1549.29 PRESSURE: 3935 -4331.2 -66.3501 -72.7056 -66.3501 -4372.4 38.5423 -72.7056 38.5423 -3782.61 GPRESSURE: 3935 -4328.32 -64.5462 -70.9266 -67.3293 -4370.14 37.7678 -72.7418 38.9191 -3783.43 ENERGY: 3935 2612.3349 3611.4775 5533.8659 9.4136 -91369.8905 2515.2533 0.0000 0.0000 0.0000 -77087.5453 0.0000 -77087.5453 -77087.5453 0.0000 -4162.0701 -4160.6303 329585.6008 -4162.0701 -4160.6303 LINE MINIMIZER BRACKET: DX 0.000242804 0.000677504 DU -0.0802149 0.575059 DUDX -600.662 -34.2654 1549.29 PRESSURE: 3936 -4331.18 -66.4259 -72.7064 -66.4259 -4372.29 38.5131 -72.7064 38.5131 -3782.55 GPRESSURE: 3936 -4328.03 -64.5674 -70.8597 -67.4553 -4370.12 37.7484 -72.6541 38.9196 -3783.64 ENERGY: 3936 2612.2730 3611.4972 5533.8527 9.4125 -91369.9153 2515.3236 0.0000 0.0000 0.0000 -77087.5563 0.0000 -77087.5563 -77087.5563 0.0000 -4162.0042 -4160.5960 329585.6008 -4162.0042 -4160.5960 LINE MINIMIZER BRACKET: DX 6.77504e-05 0.000609753 DU -0.010996 0.586055 DUDX -34.2654 123.618 1549.29 PRESSURE: 3937 -4331.18 -66.4085 -72.7064 -66.4085 -4372.29 38.5213 -72.7064 38.5213 -3782.55 GPRESSURE: 3937 -4328.09 -64.5613 -70.8741 -67.4266 -4370.1 37.7542 -72.6728 38.9219 -3783.59 ENERGY: 3937 2612.2857 3611.4928 5533.8555 9.4128 -91369.9023 2515.3083 0.0000 0.0000 0.0000 -77087.5472 0.0000 -77087.5472 -77087.5472 0.0000 -4162.0085 -4160.5938 329585.6008 -4162.0085 -4160.5938 LINE MINIMIZER BRACKET: DX 1.4646e-05 0.000609753 DU -0.00907054 0.586055 DUDX 89.4462 123.618 1549.29 PRESSURE: 3938 -4331.18 -66.4259 -72.7064 -66.4259 -4372.29 38.5131 -72.7064 38.5131 -3782.55 GPRESSURE: 3938 -4328.03 -64.5674 -70.8597 -67.4553 -4370.12 37.7484 -72.6541 38.9196 -3783.64 ENERGY: 3938 2612.2730 3611.4972 5533.8527 9.4125 -91369.9153 2515.3236 0.0000 0.0000 0.0000 -77087.5563 0.0000 -77087.5563 -77087.5563 0.0000 -4162.0042 -4160.5960 329585.6008 -4162.0042 -4160.5960 LINE MINIMIZER REDUCING GRADIENT FROM 3009.95 TO 3.00995 PRESSURE: 3939 -4335.11 -65.7608 -72.7773 -65.7608 -4373.61 36.7849 -72.7773 36.7849 -3782.59 GPRESSURE: 3939 -4330.44 -63.2858 -71.3184 -66.6755 -4370.07 36.3966 -73.307 38.0517 -3782.34 ENERGY: 3939 2612.1295 3611.8021 5533.7412 9.4279 -91371.4994 2515.9177 0.0000 0.0000 0.0000 -77088.4811 0.0000 -77088.4811 -77088.4811 0.0000 -4163.7702 -4160.9509 329585.6008 -4163.7702 -4160.9509 PRESSURE: 3940 -4339.64 -65.122 -72.7796 -65.122 -4375.61 35.0668 -72.7796 35.0668 -3783.38 GPRESSURE: 3940 -4332.78 -61.9959 -71.7026 -65.8896 -4370.07 35.0654 -73.8906 37.2073 -3781.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2612.3592 3612.2108 5533.6366 9.4512 -91373.1112 2516.5599 0.0000 0.0000 0.0000 -77088.8936 0.0000 -77088.8936 -77088.8936 0.0000 -4166.2114 -4161.3607 329585.6008 -4166.2114 -4161.3607 PRESSURE: 3941 -4351.13 -63.9192 -72.7925 -63.9192 -4381.52 31.5168 -72.7925 31.5168 -3786.86 GPRESSURE: 3941 -4337.87 -59.4053 -72.4805 -64.3155 -4370.08 32.3235 -75.0449 35.4464 -3779.28 ENERGY: 3941 2613.9416 3613.3398 5533.4483 9.5215 -91376.4609 2517.9921 0.0000 0.0000 0.0000 -77088.2175 0.0000 -77088.2175 -77088.2175 0.0000 -4173.1672 -4162.4079 329585.6008 -4173.1672 -4162.4079 LINE MINIMIZER BRACKET: DX 0.00042152 0.00084304 DU -0.412515 0.676068 DUDX -1733.73 -454.396 2122.82 PRESSURE: 3942 -4341.54 -64.9005 -72.7967 -64.9005 -4376.52 34.4319 -72.7967 34.4319 -3783.89 GPRESSURE: 3942 -4333.71 -61.5351 -71.8578 -65.6087 -4370.1 34.5733 -74.115 36.8923 -3780.93 ENERGY: 3942 2612.5344 3612.3842 5533.6005 9.4616 -91373.7497 2516.8041 0.0000 0.0000 0.0000 -77088.9650 0.0000 -77088.9650 -77088.9650 0.0000 -4167.3174 -4161.5806 329585.6008 -4167.3174 -4161.5806 LINE MINIMIZER BRACKET: DX 0.000152457 0.000690583 DU -0.0714387 0.747507 DUDX -454.396 9.93204 2122.82 PRESSURE: 3943 -4341.36 -64.9167 -72.794 -64.9167 -4376.44 34.5 -72.794 34.5 -3783.85 GPRESSURE: 3943 -4333.63 -61.5758 -71.8419 -65.6314 -4370.1 34.6275 -74.0921 36.9287 -3780.97 ENERGY: 3943 2612.5146 3612.3662 5533.6041 9.4605 -91373.6942 2516.7794 0.0000 0.0000 0.0000 -77088.9694 0.0000 -77088.9694 -77088.9694 0.0000 -4167.2129 -4161.5684 329585.6008 -4167.2129 -4161.5684 LINE MINIMIZER BRACKET: DX 0.000137211 1.52457e-05 DU -0.075845 0.00440631 DUDX -454.396 -36.5842 9.93204 PRESSURE: 3944 -4341.37 -64.9153 -72.7931 -64.9153 -4376.45 34.4962 -72.7931 34.4962 -3783.85 GPRESSURE: 3944 -4333.64 -61.5721 -71.8422 -65.6292 -4370.11 34.6249 -74.0929 36.9282 -3780.96 ENERGY: 3944 2612.5166 3612.3680 5533.6037 9.4606 -91373.6994 2516.7819 0.0000 0.0000 0.0000 -77088.9687 0.0000 -77088.9687 -77088.9687 0.0000 -4167.2229 -4161.5694 329585.6008 -4167.2229 -4161.5694 LINE MINIMIZER BRACKET: DX 0.000137211 1.52457e-06 DU -0.075845 0.000745647 DUDX -454.396 -36.5842 -31.941 PRESSURE: 3945 -4341.36 -64.9167 -72.794 -64.9167 -4376.44 34.5 -72.794 34.5 -3783.85 GPRESSURE: 3945 -4333.63 -61.5758 -71.8419 -65.6314 -4370.1 34.6275 -74.0921 36.9287 -3780.97 ENERGY: 3945 2612.5146 3612.3662 5533.6041 9.4605 -91373.6942 2516.7794 0.0000 0.0000 0.0000 -77088.9694 0.0000 -77088.9694 -77088.9694 0.0000 -4167.2129 -4161.5684 329585.6008 -4167.2129 -4161.5684 LINE MINIMIZER REDUCING GRADIENT FROM 2737.75 TO 2.73775 PRESSURE: 3946 -4342.31 -64.3286 -71.6271 -64.3286 -4378.62 33.9151 -71.6271 33.9151 -3787.82 GPRESSURE: 3946 -4334.52 -60.8373 -71.3577 -64.9774 -4370.58 34.3959 -73.8127 37.4805 -3781.18 ENERGY: 3946 2613.1177 3612.8609 5533.4626 9.5011 -91376.0783 2517.2669 0.0000 0.0000 0.0000 -77089.8691 0.0000 -77089.8691 -77089.8691 0.0000 -4169.5828 -4162.0936 329585.6008 -4169.5828 -4162.0936 PRESSURE: 3947 -4343.89 -63.7933 -70.4449 -63.7933 -4381.4 33.2957 -70.4449 33.2957 -3792.32 GPRESSURE: 3947 -4335.46 -60.1202 -70.8575 -64.35 -4371.11 34.1375 -73.5091 38.0077 -3781.44 ENERGY: 3947 2614.1705 3613.4746 5533.3291 9.5531 -91378.4745 2517.7975 0.0000 0.0000 0.0000 -77090.1498 0.0000 -77090.1498 -77090.1498 0.0000 -4172.5371 -4162.6678 329585.6008 -4172.5371 -4162.6678 PRESSURE: 3948 -4349 -62.7268 -68.1471 -62.7268 -4388.6 32.211 -68.1471 32.211 -3802.86 GPRESSURE: 3948 -4337.53 -58.6179 -69.8922 -63.0322 -4372.16 33.8053 -72.9478 39.2455 -3782.09 ENERGY: 3948 2617.6272 3615.0589 5533.0861 9.6918 -91383.2668 2518.9914 0.0000 0.0000 0.0000 -77088.8115 0.0000 -77088.8115 -77088.8115 0.0000 -4180.1528 -4163.9252 329585.6008 -4180.1528 -4163.9252 LINE MINIMIZER BRACKET: DX 0.000453139 0.000906278 DU -0.280672 1.33824 DUDX -1351.83 36.8647 2826.48 PRESSURE: 3949 -4343.71 -63.8729 -70.5489 -63.8729 -4381.07 33.3588 -70.5489 33.3588 -3791.86 GPRESSURE: 3949 -4335.37 -60.22 -70.8945 -64.4385 -4371.03 34.164 -73.527 37.9571 -3781.43 ENERGY: 3949 2614.0450 3613.4078 5533.3421 9.5474 -91378.2354 2517.7425 0.0000 0.0000 0.0000 -77090.1507 0.0000 -77090.1507 -77090.1507 0.0000 -4172.2166 -4162.6093 329585.6008 -4172.2166 -4162.6093 LINE MINIMIZER BRACKET: DX 0.000407825 4.53139e-05 DU -0.281573 0.000901586 DUDX -1351.83 -102.219 36.8647 PRESSURE: 3950 -4343.78 -63.837 -70.5055 -63.837 -4381.2 33.3339 -70.5055 33.3339 -3792.05 GPRESSURE: 3950 -4335.4 -60.176 -70.8788 -64.3993 -4371.06 34.1542 -73.5197 37.9806 -3781.43 TIMING: 3950 CPU: 1529.23, 0.391244/step Wall: 1529.23, 0.391244/step, 0.00543395 hours remaining, 2553.117188 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 2614.0970 3613.4356 5533.3366 9.5498 -91378.3295 2517.7655 0.0000 0.0000 0.0000 -77090.1450 0.0000 -77090.1450 -77090.1450 0.0000 -4172.3430 -4162.6266 329585.6008 -4172.3430 -4162.6266 LINE MINIMIZER BRACKET: DX 0.000407825 1.89654e-05 DU -0.281573 0.00564674 DUDX -1351.83 -102.219 -44.0767 PRESSURE: 3951 -4343.71 -63.8729 -70.5489 -63.8729 -4381.07 33.3588 -70.5489 33.3588 -3791.86 GPRESSURE: 3951 -4335.37 -60.22 -70.8945 -64.4385 -4371.03 34.164 -73.527 37.9571 -3781.43 ENERGY: 3951 2614.0450 3613.4078 5533.3421 9.5474 -91378.2354 2517.7425 0.0000 0.0000 0.0000 -77090.1507 0.0000 -77090.1507 -77090.1507 0.0000 -4172.2166 -4162.6093 329585.6008 -4172.2166 -4162.6093 LINE MINIMIZER REDUCING GRADIENT FROM 2573.83 TO 2.57383 PRESSURE: 3952 -4342.58 -64.0331 -69.4138 -64.0331 -4378.18 34.3298 -69.4138 34.3298 -3789.59 GPRESSURE: 3952 -4337.41 -60.6848 -69.8068 -64.8753 -4370.08 34.6184 -72.6232 38.8224 -3780.66 ENERGY: 3952 2614.0321 3613.6830 5533.2160 9.5518 -91379.4668 2517.9063 0.0000 0.0000 0.0000 -77091.0777 0.0000 -77091.0777 -77091.0777 0.0000 -4170.1184 -4162.7156 329585.6008 -4170.1184 -4162.7156 PRESSURE: 3953 -4341.98 -64.2818 -68.2383 -64.2818 -4375.86 35.2268 -68.2383 35.2268 -3787.83 GPRESSURE: 3953 -4339.46 -61.2159 -68.6769 -65.3765 -4369.18 35.002 -71.6835 39.618 -3779.97 ENERGY: 3953 2614.3787 3614.0682 5533.0990 9.5664 -91380.7171 2518.1087 0.0000 0.0000 0.0000 -77091.4961 0.0000 -77091.4961 -77091.4961 0.0000 -4168.5552 -4162.8724 329585.6008 -4168.5552 -4162.8724 PRESSURE: 3954 -4342.35 -64.7905 -65.7911 -64.7905 -4372.73 37.1306 -65.7911 37.1306 -3785.86 GPRESSURE: 3954 -4343.58 -62.2143 -66.305 -66.3097 -4367.42 35.8903 -69.6924 41.3217 -3778.85 ENERGY: 3954 2616.1504 3615.1690 5532.8924 9.6261 -91383.2307 2518.6320 0.0000 0.0000 0.0000 -77090.7607 0.0000 -77090.7607 -77090.7607 0.0000 -4166.9789 -4163.2832 329585.6008 -4166.9789 -4163.2832 LINE MINIMIZER BRACKET: DX 0.000469195 0.00093839 DU -0.418457 0.73543 DUDX -1459.55 -343.912 1894.22 PRESSURE: 3955 -4341.91 -64.3416 -67.8869 -64.3416 -4375.23 35.5033 -67.8869 35.5033 -3787.42 GPRESSURE: 3955 -4340.1 -61.3573 -68.3363 -65.5066 -4368.89 35.1269 -71.4006 39.8658 -3779.8 ENERGY: 3955 2614.5559 3614.2076 5533.0651 9.5728 -91381.1035 2518.1782 0.0000 0.0000 0.0000 -77091.5238 0.0000 -77091.5238 -77091.5238 0.0000 -4168.1863 -4162.9333 329585.6008 -4168.1863 -4162.9333 LINE MINIMIZER BRACKET: DX 0.000143099 0.000795292 DU -0.0276648 0.763095 DUDX -343.912 -3.28866 1894.22 PRESSURE: 3956 -4341.86 -64.3805 -67.6638 -64.3805 -4374.92 35.6651 -67.6638 35.6651 -3787.16 GPRESSURE: 3956 -4340.43 -61.4401 -68.1183 -65.5838 -4368.75 35.201 -71.217 40.0113 -3779.66 ENERGY: 3956 2614.6689 3614.2895 5533.0467 9.5769 -91381.2993 2518.2184 0.0000 0.0000 0.0000 -77091.4990 0.0000 -77091.4990 -77091.4990 0.0000 -4167.9796 -4162.9443 329585.6008 -4167.9796 -4162.9443 LINE MINIMIZER BRACKET: DX 0.000143099 7.95292e-05 DU -0.0276648 0.0248332 DUDX -343.912 -3.28866 186.107 PRESSURE: 3957 -4341.91 -64.3428 -67.8574 -64.3428 -4375.2 35.5145 -67.8574 35.5145 -3787.4 GPRESSURE: 3957 -4340.14 -61.363 -68.3077 -65.5115 -4368.88 35.129 -71.3751 39.8751 -3779.79 ENERGY: 3957 2614.5668 3614.2156 5533.0633 9.5732 -91381.1252 2518.1822 0.0000 0.0000 0.0000 -77091.5242 0.0000 -77091.5242 -77091.5242 0.0000 -4168.1675 -4162.9366 329585.6008 -4168.1675 -4162.9366 LINE MINIMIZER BRACKET: DX 7.95292e-06 7.15762e-05 DU -0.000363877 0.0251971 DUDX -3.28866 15.6328 186.107 PRESSURE: 3958 -4341.91 -64.3373 -67.8598 -64.3373 -4375.2 35.5132 -67.8598 35.5132 -3787.4 GPRESSURE: 3958 -4340.14 -61.3567 -68.3099 -65.5054 -4368.88 35.1291 -71.377 39.874 -3779.8 ENERGY: 3958 2614.5654 3614.2146 5533.0635 9.5732 -91381.1237 2518.1816 0.0000 0.0000 0.0000 -77091.5254 0.0000 -77091.5254 -77091.5254 0.0000 -4168.1714 -4162.9375 329585.6008 -4168.1714 -4162.9375 LINE MINIMIZER BRACKET: DX 6.94027e-06 1.01265e-06 DU -0.00162669 0.00126281 DUDX -3.28866 13.2244 15.6328 PRESSURE: 3959 -4341.91 -64.3369 -67.8615 -64.3369 -4375.2 35.5119 -67.8615 35.5119 -3787.4 GPRESSURE: 3959 -4340.14 -61.356 -68.3116 -65.5047 -4368.88 35.1285 -71.3784 39.8729 -3779.8 ENERGY: 3959 2614.5644 3614.2139 5533.0637 9.5732 -91381.1219 2518.1813 0.0000 0.0000 0.0000 -77091.5255 0.0000 -77091.5255 -77091.5255 0.0000 -4168.1731 -4162.9373 329585.6008 -4168.1731 -4162.9373 LINE MINIMIZER BRACKET: DX 6.24624e-06 6.94027e-07 DU -0.00167526 4.85712e-05 DUDX -3.28866 11.572 13.2244 PRESSURE: 3960 -4341.91 -64.3409 -67.8651 -64.3409 -4375.2 35.5123 -67.8651 35.5123 -3787.4 GPRESSURE: 3960 -4340.13 -61.3597 -68.3151 -65.5084 -4368.88 35.1296 -71.3817 39.8734 -3779.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2614.5636 3614.2133 5533.0638 9.5731 -91381.1185 2518.1810 0.0000 0.0000 0.0000 -77091.5237 0.0000 -77091.5237 -77091.5237 0.0000 -4168.1725 -4162.9349 329585.6008 -4168.1725 -4162.9349 LINE MINIMIZER BRACKET: DX 6.24624e-07 6.94027e-07 DU -0.00178306 4.85712e-05 DUDX 10.0654 11.572 13.2244 PRESSURE: 3961 -4341.91 -64.3369 -67.8615 -64.3369 -4375.2 35.5119 -67.8615 35.5119 -3787.4 GPRESSURE: 3961 -4340.14 -61.356 -68.3116 -65.5047 -4368.88 35.1285 -71.3784 39.8729 -3779.8 ENERGY: 3961 2614.5644 3614.2139 5533.0637 9.5732 -91381.1219 2518.1813 0.0000 0.0000 0.0000 -77091.5255 0.0000 -77091.5255 -77091.5255 0.0000 -4168.1731 -4162.9373 329585.6008 -4168.1731 -4162.9373 LINE MINIMIZER REDUCING GRADIENT FROM 2881.93 TO 2.88193 PRESSURE: 3962 -4336.41 -64.2182 -67.1261 -64.2182 -4370.08 36.5805 -67.1261 36.5805 -3779.78 GPRESSURE: 3962 -4338.7 -61.0986 -67.077 -65.6685 -4367.68 35.2961 -70.1543 40.1451 -3776.85 ENERGY: 3962 2613.5776 3614.2002 5532.9832 9.5142 -91381.1080 2518.3261 0.0000 0.0000 0.0000 -77092.5067 0.0000 -77092.5067 -77092.5067 0.0000 -4162.0886 -4161.0773 329585.6008 -4162.0886 -4161.0773 PRESSURE: 3963 -4331.64 -64.1086 -66.3836 -64.1086 -4365.59 37.554 -66.3836 37.554 -3772.71 GPRESSURE: 3963 -4337.39 -60.8279 -65.828 -65.8178 -4366.54 35.3671 -68.9062 40.317 -3773.98 ENERGY: 3963 2612.9157 3614.2891 5532.9092 9.4609 -91381.1545 2518.5176 0.0000 0.0000 0.0000 -77093.0620 0.0000 -77093.0620 -77093.0620 0.0000 -4156.6488 -4159.3039 329585.6008 -4156.6488 -4159.3039 PRESSURE: 3964 -4323.91 -63.9895 -64.9012 -63.9895 -4358.3 39.5326 -64.9012 39.5326 -3760.07 GPRESSURE: 3964 -4334.77 -60.2973 -63.3065 -66.1395 -4364.22 35.5424 -66.3719 40.6936 -3768.25 ENERGY: 3964 2612.5681 3614.7742 5532.7811 9.3710 -91381.1975 2519.0442 0.0000 0.0000 0.0000 -77092.6590 0.0000 -77092.6590 -77092.6590 0.0000 -4147.4289 -4155.7463 329585.6008 -4147.4289 -4155.7463 LINE MINIMIZER BRACKET: DX 0.000431367 0.000862733 DU -0.55527 0.402937 DUDX -1770.68 -656.914 1580.74 PRESSURE: 3965 -4329.1 -64.0594 -65.9642 -64.0594 -4363.26 38.1245 -65.9642 38.1245 -3768.77 GPRESSURE: 3965 -4336.59 -60.6662 -65.1068 -65.907 -4365.9 35.4081 -68.183 40.4195 -3772.26 ENERGY: 3965 2612.6794 3614.3885 5532.8690 9.4323 -91381.1617 2518.6514 0.0000 0.0000 0.0000 -77093.1410 0.0000 -77093.1410 -77093.1410 0.0000 -4153.7114 -4158.2516 329585.6008 -4153.7114 -4158.2516 LINE MINIMIZER BRACKET: DX 0.000252118 0.000610615 DU -0.0790047 0.481942 DUDX -656.914 -4.81117 1580.74 PRESSURE: 3966 -4328.52 -64.0542 -65.8631 -64.0542 -4362.7 38.2645 -65.8631 38.2645 -3767.89 GPRESSURE: 3966 -4336.4 -60.6341 -64.9339 -65.932 -4365.72 35.419 -68.0079 40.4484 -3771.89 ENERGY: 3966 2612.6389 3614.4178 5532.8597 9.4257 -91381.1699 2518.6863 0.0000 0.0000 0.0000 -77093.1415 0.0000 -77093.1415 -77093.1415 0.0000 -4153.0370 -4158.0055 329585.6008 -4153.0370 -4158.0055 LINE MINIMIZER BRACKET: DX 6.10615e-05 0.000549554 DU -0.000579179 0.482521 DUDX -4.81117 153.209 1580.74 PRESSURE: 3967 -4328.81 -64.05 -65.9107 -64.05 -4362.98 38.1944 -65.9107 38.1944 -3768.32 GPRESSURE: 3967 -4336.51 -60.6431 -65.0156 -65.9138 -4365.83 35.4091 -68.0906 40.4319 -3772.09 ENERGY: 3967 2612.6571 3614.4038 5532.8641 9.4288 -91381.1823 2518.6698 0.0000 0.0000 0.0000 -77093.1588 0.0000 -77093.1588 -77093.1588 0.0000 -4153.3722 -4158.1407 329585.6008 -4153.3722 -4158.1407 LINE MINIMIZER BRACKET: DX 3.23107e-05 2.87508e-05 DU -0.017845 0.0172658 DUDX -4.81117 78.7981 153.209 PRESSURE: 3968 -4328.85 -64.0525 -65.9191 -64.0525 -4363.01 38.1944 -65.9191 38.1944 -3768.37 GPRESSURE: 3968 -4336.53 -60.6469 -65.0279 -65.9146 -4365.84 35.4158 -68.1032 40.4375 -3772.11 ENERGY: 3968 2612.6593 3614.4022 5532.8646 9.4292 -91381.1844 2518.6679 0.0000 0.0000 0.0000 -77093.1613 0.0000 -77093.1613 -77093.1613 0.0000 -4153.4109 -4158.1566 329585.6008 -4153.4109 -4158.1566 LINE MINIMIZER BRACKET: DX 2.90797e-05 3.23107e-06 DU -0.0203406 0.00249562 DUDX -4.81117 70.4191 78.7981 PRESSURE: 3969 -4328.88 -64.0515 -65.9196 -64.0515 -4363.03 38.1853 -65.9196 38.1853 -3768.41 GPRESSURE: 3969 -4336.54 -60.6471 -65.0318 -65.9124 -4365.84 35.4127 -68.1069 40.4331 -3772.12 ENERGY: 3969 2612.6612 3614.4008 5532.8650 9.4295 -91381.1827 2518.6663 0.0000 0.0000 0.0000 -77093.1599 0.0000 -77093.1599 -77093.1599 0.0000 -4153.4415 -4158.1666 329585.6008 -4153.4415 -4158.1666 LINE MINIMIZER BRACKET: DX 2.90797e-06 3.23107e-06 DU -0.00142412 0.00249562 DUDX 62.9049 70.4191 78.7981 PRESSURE: 3970 -4328.85 -64.0525 -65.9191 -64.0525 -4363.01 38.1944 -65.9191 38.1944 -3768.37 GPRESSURE: 3970 -4336.53 -60.6469 -65.0279 -65.9146 -4365.84 35.4158 -68.1032 40.4375 -3772.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2612.6593 3614.4022 5532.8646 9.4292 -91381.1844 2518.6679 0.0000 0.0000 0.0000 -77093.1613 0.0000 -77093.1613 -77093.1613 0.0000 -4153.4109 -4158.1566 329585.6008 -4153.4109 -4158.1566 LINE MINIMIZER REDUCING GRADIENT FROM 2957.7 TO 2.9577 PRESSURE: 3971 -4326.49 -65.0366 -65.6719 -65.0366 -4362.66 38.323 -65.6719 38.323 -3767.1 GPRESSURE: 3971 -4335.13 -61.1908 -65.163 -66.9921 -4366.63 35.4511 -67.822 40.5454 -3771.46 ENERGY: 3971 2612.1394 3614.4002 5532.8164 9.3610 -91381.9951 2519.1734 0.0000 0.0000 0.0000 -77094.1049 0.0000 -77094.1049 -77094.1049 0.0000 -4152.0839 -4157.7402 329585.6008 -4152.0839 -4157.7402 PRESSURE: 3972 -4324.78 -66.0671 -65.4656 -66.0671 -4362.91 38.4843 -65.4656 38.4843 -3766.39 GPRESSURE: 3972 -4333.76 -61.7564 -65.333 -68.0994 -4367.43 35.5207 -67.5674 40.6834 -3770.85 ENERGY: 3972 2612.0166 3614.5083 5532.7768 9.3027 -91382.8019 2519.7292 0.0000 0.0000 0.0000 -77094.4683 0.0000 -77094.4683 -77094.4683 0.0000 -4151.3593 -4157.3456 329585.6008 -4151.3593 -4157.3456 PRESSURE: 3973 -4323.36 -68.1684 -65.0242 -68.1684 -4365.33 38.7238 -65.0242 38.7238 -3766.71 GPRESSURE: 3973 -4331.14 -62.8682 -65.6047 -70.304 -4369.13 35.57 -66.9821 40.8699 -3769.83 ENERGY: 3973 2612.9650 3615.0553 5532.7236 9.2160 -91384.4758 2520.9965 0.0000 0.0000 0.0000 -77093.5194 0.0000 -77093.5194 -77093.5194 0.0000 -4151.7987 -4156.7022 329585.6008 -4151.7987 -4156.7022 LINE MINIMIZER BRACKET: DX 0.000420247 0.000840494 DU -0.363431 0.948884 DUDX -1608.86 -256.149 2464.08 PRESSURE: 3974 -4324.55 -66.2902 -65.4211 -66.2902 -4363.06 38.502 -65.4211 38.502 -3766.32 GPRESSURE: 3974 -4333.52 -61.8844 -65.3606 -68.3369 -4367.62 35.5177 -67.5086 40.6962 -3770.74 ENERGY: 3974 2612.0398 3614.5432 5532.7699 9.2922 -91382.9828 2519.8465 0.0000 0.0000 0.0000 -77094.4912 0.0000 -77094.4912 -77094.4912 0.0000 -4151.3102 -4157.2922 329585.6008 -4151.3102 -4157.2922 LINE MINIMIZER BRACKET: DX 8.40494e-05 0.000756444 DU -0.0229091 0.971793 DUDX -256.149 14.8873 2464.08 PRESSURE: 3975 -4324.56 -66.2632 -65.4271 -66.2632 -4363.04 38.4984 -65.4271 38.4984 -3766.33 GPRESSURE: 3975 -4333.53 -61.8676 -65.359 -68.3086 -4367.59 35.5156 -67.5162 40.6928 -3770.75 ENERGY: 3975 2612.0367 3614.5395 5532.7706 9.2933 -91382.9601 2519.8346 0.0000 0.0000 0.0000 -77094.4854 0.0000 -77094.4854 -77094.4854 0.0000 -4151.3086 -4157.2922 329585.6008 -4151.3086 -4157.2922 LINE MINIMIZER BRACKET: DX 8.40494e-06 0.000756444 DU -0.00584519 0.971793 DUDX -12.2209 14.8873 2464.08 PRESSURE: 3976 -4324.55 -66.2875 -65.4207 -66.2875 -4363.06 38.5025 -65.4207 38.5025 -3766.32 GPRESSURE: 3976 -4333.52 -61.8826 -65.3596 -68.3342 -4367.62 35.5183 -67.5085 40.6968 -3770.74 ENERGY: 3976 2612.0395 3614.5428 5532.7700 9.2923 -91382.9805 2519.8453 0.0000 0.0000 0.0000 -77094.4906 0.0000 -77094.4906 -77094.4906 0.0000 -4151.3099 -4157.2921 329585.6008 -4151.3099 -4157.2921 LINE MINIMIZER BRACKET: DX 8.40494e-07 0.000756444 DU -0.00064637 0.971793 DUDX 12.1731 14.8873 2464.08 PRESSURE: 3977 -4324.55 -66.2902 -65.4211 -66.2902 -4363.06 38.502 -65.4211 38.502 -3766.32 GPRESSURE: 3977 -4333.52 -61.8844 -65.3606 -68.3369 -4367.62 35.5177 -67.5086 40.6962 -3770.74 ENERGY: 3977 2612.0398 3614.5432 5532.7699 9.2922 -91382.9828 2519.8465 0.0000 0.0000 0.0000 -77094.4912 0.0000 -77094.4912 -77094.4912 0.0000 -4151.3102 -4157.2922 329585.6008 -4151.3102 -4157.2922 LINE MINIMIZER REDUCING GRADIENT FROM 2783.33 TO 2.78333 PRESSURE: 3978 -4327.56 -66.754 -66.1512 -66.754 -4363.86 38.113 -66.1512 38.113 -3766.25 GPRESSURE: 3978 -4334.16 -62.3688 -66.9859 -68.7595 -4366.66 35.2216 -68.578 40.4628 -3768.29 ENERGY: 3978 2612.5151 3614.4663 5532.7289 9.2747 -91384.6911 2520.2787 0.0000 0.0000 0.0000 -77095.4274 0.0000 -77095.4274 -77095.4274 0.0000 -4152.5583 -4156.3719 329585.6008 -4152.5583 -4156.3719 PRESSURE: 3979 -4331.15 -67.2255 -66.8932 -67.2255 -4365.16 37.6995 -66.8932 37.6995 -3766.7 GPRESSURE: 3979 -4334.8 -62.8348 -68.6085 -69.1684 -4365.66 34.9033 -69.646 40.1984 -3765.88 ENERGY: 3979 2613.3872 3614.4965 5532.6956 9.2682 -91386.3747 2520.7579 0.0000 0.0000 0.0000 -77095.7693 0.0000 -77095.7693 -77095.7693 0.0000 -4154.3399 -4155.4482 329585.6008 -4154.3399 -4155.4482 PRESSURE: 3980 -4340.27 -68.2919 -68.4108 -68.2919 -4369.7 36.9458 -68.4108 36.9458 -3769.15 GPRESSURE: 3980 -4336.33 -63.8327 -71.8463 -70.0458 -4363.87 34.3218 -71.7712 39.7378 -3761.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2616.3217 3614.8786 5532.6521 9.2880 -91389.8450 2521.8622 0.0000 0.0000 0.0000 -77094.8424 0.0000 -77094.8424 -77094.8424 0.0000 -4159.7067 -4153.7843 329585.6008 -4159.7067 -4153.7843 LINE MINIMIZER BRACKET: DX 0.000435254 0.000870507 DU -0.341878 0.926913 DUDX -1498.24 -211.076 2374.99 PRESSURE: 3981 -4331.94 -67.3193 -67.0251 -67.3193 -4365.53 37.6078 -67.0251 37.6078 -3766.87 GPRESSURE: 3981 -4334.93 -62.9253 -68.9145 -69.2467 -4365.5 34.8297 -69.8413 40.1359 -3765.42 ENERGY: 3981 2613.6092 3614.5155 5532.6899 9.2682 -91386.7252 2520.8595 0.0000 0.0000 0.0000 -77095.7830 0.0000 -77095.7830 -77095.7830 0.0000 -4154.7797 -4155.2823 329585.6008 -4154.7797 -4155.2823 LINE MINIMIZER BRACKET: DX 8.70507e-05 0.000783457 DU -0.0137003 0.940613 DUDX -211.076 46.7495 2374.99 PRESSURE: 3982 -4331.84 -67.3022 -67.009 -67.3022 -4365.47 37.6183 -67.009 37.6183 -3766.83 GPRESSURE: 3982 -4334.91 -62.9083 -68.8781 -69.2311 -4365.5 34.8382 -69.8178 40.1428 -3765.45 ENERGY: 3982 2613.5830 3614.5131 5532.6905 9.2682 -91386.6737 2520.8478 0.0000 0.0000 0.0000 -77095.7712 0.0000 -77095.7712 -77095.7712 0.0000 -4154.7149 -4155.2878 329585.6008 -4154.7149 -4155.2878 LINE MINIMIZER BRACKET: DX 9.96797e-06 0.000783457 DU -0.0118026 0.940613 DUDX 17.219 46.7495 2374.99 PRESSURE: 3983 -4331.94 -67.3193 -67.0251 -67.3193 -4365.53 37.6078 -67.0251 37.6078 -3766.87 GPRESSURE: 3983 -4334.93 -62.9253 -68.9145 -69.2467 -4365.5 34.8297 -69.8413 40.1359 -3765.42 ENERGY: 3983 2613.6092 3614.5155 5532.6899 9.2682 -91386.7252 2520.8595 0.0000 0.0000 0.0000 -77095.7830 0.0000 -77095.7830 -77095.7830 0.0000 -4154.7797 -4155.2823 329585.6008 -4154.7797 -4155.2823 LINE MINIMIZER REDUCING GRADIENT FROM 2797 TO 2.797 PRESSURE: 3984 -4332.86 -67.9608 -68.5056 -67.9608 -4366.54 37.7417 -68.5056 37.7417 -3766.59 GPRESSURE: 3984 -4333.09 -64.0199 -70.5152 -69.6903 -4365.04 34.6549 -70.8235 39.8408 -3763.29 ENERGY: 3984 2613.9439 3614.2385 5532.6083 9.2891 -91387.9613 2521.1260 0.0000 0.0000 0.0000 -77096.7554 0.0000 -77096.7554 -77096.7554 0.0000 -4155.3304 -4153.8068 329585.6008 -4155.3304 -4153.8068 PRESSURE: 3985 -4334.35 -68.6815 -69.973 -68.6815 -4368.13 37.9202 -69.973 37.9202 -3766.73 GPRESSURE: 3985 -4331.26 -65.1749 -72.0871 -70.1911 -4364.59 34.5207 -71.778 39.5849 -3761.08 ENERGY: 3985 2614.6127 3614.0600 5532.5327 9.3165 -91389.1640 2521.4387 0.0000 0.0000 0.0000 -77097.2034 0.0000 -77097.2034 -77097.2034 0.0000 -4156.4006 -4152.3112 329585.6008 -4156.4006 -4152.3112 PRESSURE: 3986 -4339.25 -70.1222 -72.9462 -70.1222 -4373.23 38.1805 -72.9462 38.1805 -3768.79 GPRESSURE: 3986 -4327.79 -67.4259 -75.226 -71.1244 -4363.96 34.1453 -73.6701 38.9604 -3756.99 ENERGY: 3986 2616.9527 3613.9989 5532.3996 9.3904 -91391.7488 2522.2072 0.0000 0.0000 0.0000 -77096.8000 0.0000 -77096.8000 -77096.8000 0.0000 -4160.4227 -4149.5793 329585.6008 -4160.4227 -4149.5793 LINE MINIMIZER BRACKET: DX 0.000428942 0.000857883 DU -0.447987 0.403351 DUDX -1678.95 -557.988 1694.58 PRESSURE: 3987 -4335.46 -69.0651 -70.7841 -69.0651 -4369.31 38.0014 -70.7841 38.0014 -3767.11 GPRESSURE: 3987 -4330.32 -65.7869 -72.9496 -70.4458 -4364.45 34.4342 -72.3021 39.4297 -3759.98 ENERGY: 3987 2615.1155 3614.0044 5532.4942 9.3340 -91389.8823 2521.6281 0.0000 0.0000 0.0000 -77097.3060 0.0000 -77097.3060 -77097.3060 0.0000 -4157.2917 -4151.5831 329585.6008 -4157.2917 -4151.5831 LINE MINIMIZER BRACKET: DX 0.000232789 0.000625094 DU -0.1026 0.505951 DUDX -557.988 51.7313 1694.58 PRESSURE: 3988 -4335.34 -69.0287 -70.6905 -69.0287 -4369.18 37.9907 -70.6905 37.9907 -3767.07 GPRESSURE: 3988 -4330.41 -65.7266 -72.8503 -70.4233 -4364.45 34.4405 -72.2366 39.4422 -3760.1 ENERGY: 3988 2615.0608 3614.0087 5532.4980 9.3322 -91389.8109 2521.6085 0.0000 0.0000 0.0000 -77097.3027 0.0000 -77097.3027 -77097.3027 0.0000 -4157.1957 -4151.6557 329585.6008 -4157.1957 -4151.6557 LINE MINIMIZER BRACKET: DX 2.32789e-05 0.000625094 DU -0.00330598 0.505951 DUDX -9.33608 51.7313 1694.58 PRESSURE: 3989 -4335.44 -69.0587 -70.776 -69.0587 -4369.3 38.0015 -70.776 38.0015 -3767.1 GPRESSURE: 3989 -4330.33 -65.7774 -72.9408 -70.4414 -4364.45 34.4369 -72.2979 39.4332 -3760 ENERGY: 3989 2615.1082 3614.0050 5532.4947 9.3338 -91389.8756 2521.6255 0.0000 0.0000 0.0000 -77097.3085 0.0000 -77097.3085 -77097.3085 0.0000 -4157.2821 -4151.5961 329585.6008 -4157.2821 -4151.5961 LINE MINIMIZER BRACKET: DX 2.01712e-05 3.10779e-06 DU -0.0058434 0.00253741 DUDX -9.33608 43.5725 51.7313 PRESSURE: 3990 -4335.43 -69.0551 -70.7674 -69.0551 -4369.29 38.0007 -70.7674 38.0007 -3767.1 GPRESSURE: 3990 -4330.34 -65.7718 -72.9314 -70.4389 -4364.45 34.4373 -72.2917 39.4346 -3760.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2615.1034 3614.0053 5532.4951 9.3336 -91389.8695 2521.6238 0.0000 0.0000 0.0000 -77097.3084 0.0000 -77097.3084 -77097.3084 0.0000 -4157.2739 -4151.6025 329585.6008 -4157.2739 -4151.6025 LINE MINIMIZER BRACKET: DX 2.01712e-06 3.10779e-06 DU -0.000150889 0.00253741 DUDX 38.2829 43.5725 51.7313 PRESSURE: 3991 -4335.44 -69.0587 -70.776 -69.0587 -4369.3 38.0015 -70.776 38.0015 -3767.1 GPRESSURE: 3991 -4330.33 -65.7774 -72.9408 -70.4414 -4364.45 34.4369 -72.2979 39.4332 -3760 ENERGY: 3991 2615.1082 3614.0050 5532.4947 9.3338 -91389.8756 2521.6255 0.0000 0.0000 0.0000 -77097.3085 0.0000 -77097.3085 -77097.3085 0.0000 -4157.2821 -4151.5961 329585.6008 -4157.2821 -4151.5961 LINE MINIMIZER REDUCING GRADIENT FROM 2908.48 TO 2.90848 PRESSURE: 3992 -4336.42 -70.1525 -71.2933 -70.1525 -4369.61 38.2909 -71.2933 38.2909 -3769.09 GPRESSURE: 3992 -4331.36 -67.3224 -73.4598 -71.2721 -4365.27 34.5257 -72.1774 39.1906 -3762.93 ENERGY: 3992 2614.5425 3613.5140 5532.3965 9.3484 -91390.2527 2522.1900 0.0000 0.0000 0.0000 -77098.2613 0.0000 -77098.2613 -77098.2613 0.0000 -4158.3712 -4153.1899 329585.6008 -4158.3712 -4153.1899 PRESSURE: 3993 -4338.15 -71.1983 -71.8827 -71.1983 -4370.55 38.5641 -71.8827 38.5641 -3771.63 GPRESSURE: 3993 -4332.55 -68.805 -74.0338 -72.0285 -4366.14 34.5979 -72.1129 38.927 -3765.92 ENERGY: 3993 2614.3663 3613.1224 5532.3046 9.3688 -91390.6859 2522.8036 0.0000 0.0000 0.0000 -77098.7203 0.0000 -77098.7203 -77098.7203 0.0000 -4160.1088 -4154.8696 329585.6008 -4160.1088 -4154.8696 PRESSURE: 3994 -4343.26 -73.4484 -73.0343 -73.4484 -4374.23 39.2156 -73.0343 39.2156 -3778.16 GPRESSURE: 3994 -4334.82 -71.8697 -75.1142 -73.6493 -4367.92 34.8461 -71.9036 38.4927 -3771.78 ENERGY: 3994 2615.1829 3612.6380 5532.1398 9.4272 -91391.4580 2524.1835 0.0000 0.0000 0.0000 -77097.8866 0.0000 -77097.8866 -77097.8866 0.0000 -4165.2176 -4158.1741 329585.6008 -4165.2176 -4158.1741 LINE MINIMIZER BRACKET: DX 0.000418879 0.000837758 DU -0.45896 0.833713 DUDX -1623.4 -334.581 2258.82 PRESSURE: 3995 -4338.65 -71.4665 -72.012 -71.4665 -4370.85 38.6451 -72.012 38.6451 -3772.34 GPRESSURE: 3995 -4332.82 -69.1796 -74.1579 -72.2212 -4366.33 34.629 -72.0759 38.8714 -3766.65 ENERGY: 3995 2614.3832 3613.0395 5532.2825 9.3748 -91390.7728 2522.9659 0.0000 0.0000 0.0000 -77098.7269 0.0000 -77098.7269 -77098.7269 0.0000 -4160.6118 -4155.2691 329585.6008 -4160.6118 -4155.2691 LINE MINIMIZER BRACKET: DX 0.000105395 0.000732363 DU -0.00659638 0.84031 DUDX -334.581 -9.63248 2258.82 PRESSURE: 3996 -4339.04 -71.6612 -72.1148 -71.6612 -4371.09 38.7051 -72.1148 38.7051 -3772.87 GPRESSURE: 3996 -4333.03 -69.4473 -74.2558 -72.3649 -4366.48 34.6549 -72.0608 38.8381 -3767.19 ENERGY: 3996 2614.4095 3612.9857 5532.2673 9.3793 -91390.8495 2523.0805 0.0000 0.0000 0.0000 -77098.7272 0.0000 -77098.7272 -77098.7272 0.0000 -4161.0022 -4155.5670 329585.6008 -4161.0022 -4155.5670 LINE MINIMIZER BRACKET: DX 7.32363e-05 0.000659127 DU -0.000306743 0.840616 DUDX -9.63248 216.29 2258.82 PRESSURE: 3997 -4338.83 -71.5613 -72.0674 -71.5613 -4370.98 38.6725 -72.0674 38.6725 -3772.59 GPRESSURE: 3997 -4332.92 -69.3122 -74.2111 -72.289 -4366.42 34.6388 -72.0713 38.8514 -3766.91 ENERGY: 3997 2614.3951 3613.0117 5532.2747 9.3771 -91390.8066 2523.0241 0.0000 0.0000 0.0000 -77098.7238 0.0000 -77098.7238 -77098.7238 0.0000 -4160.8022 -4155.4142 329585.6008 -4160.8022 -4155.4142 LINE MINIMIZER BRACKET: DX 3.59225e-05 0.000659127 DU -0.00336117 0.840616 DUDX 105.553 216.29 2258.82 PRESSURE: 3998 -4339.04 -71.6612 -72.1148 -71.6612 -4371.09 38.7051 -72.1148 38.7051 -3772.87 GPRESSURE: 3998 -4333.03 -69.4473 -74.2558 -72.3649 -4366.48 34.6549 -72.0608 38.8381 -3767.19 ENERGY: 3998 2614.4095 3612.9857 5532.2673 9.3793 -91390.8495 2523.0805 0.0000 0.0000 0.0000 -77098.7272 0.0000 -77098.7272 -77098.7272 0.0000 -4161.0022 -4155.5670 329585.6008 -4161.0022 -4155.5670 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3197.27 TO 3.19727 PRESSURE: 3999 -4309.51 -42.8081 -55.7284 -42.8081 -4351.65 26.3468 -55.7284 26.3468 -3714.19 GPRESSURE: 3999 -4325.61 -39.2688 -64.9202 -43.8394 -4359.05 28.8503 -62.9208 34.6948 -3733.71 ENERGY: 3999 2633.5596 3616.5555 5532.5629 9.3091 -91391.1288 2523.0350 0.0000 0.0000 0.0000 -77076.1067 0.0000 -77076.1067 -77076.1067 0.0000 -4125.1146 -4139.4564 329585.6008 -4125.1146 -4139.4564 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 22.6205 DUDX -3197.27 -3197.27 14209.8 PRESSURE: 4000 -4339.04 -71.6612 -72.1148 -71.6612 -4371.09 38.7051 -72.1148 38.7051 -3772.87 GPRESSURE: 4000 -4333.03 -69.4473 -74.2558 -72.3649 -4366.48 34.6549 -72.0608 38.8381 -3767.19 TIMING: 4000 CPU: 1548.46, 0.384633/step Wall: 1548.46, 0.384633/step, 0 hours remaining, 2553.117188 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 2614.4095 3612.9857 5532.2673 9.3793 -91390.8495 2523.0805 0.0000 0.0000 0.0000 -77098.7272 0.0000 -77098.7272 -77098.7272 0.0000 -4161.0022 -4155.5670 329585.6008 -4161.0022 -4155.5670 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: 1573.753052 CPUTime: 1573.753052 Memory: 2532.996094 MB Program finished.