Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI 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 mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid00284 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0828059 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppmini.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_3 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: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME 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_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.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 1395849742 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: 1.04102 Info: TIME FOR READING PDB FILE: 0.10891 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 21.4363 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000422001 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.197007 s, 3321.91 MB of memory in use Info: Startup phase 2 took 0.00127006 s, 3321.91 MB of memory in use Info: Startup phase 3 took 0.000229836 s, 3321.91 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (50) HAS 467 ATOMS Info: Startup phase 4 took 0.024756 s, 3327.27 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.00682521 s, 3327.27 MB of memory in use Info: Startup phase 6 took 0.00602293 s, 3327.27 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0107999 s, 3327.27 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.009799 s, 3327.27 MB of memory in use Info: Startup phase 9 took 0.000260115 s, 3327.27 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 8.29697e-05 s, 3327.27 MB of memory in use Info: Finished startup at 21.6938 s, 3327.27 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 -64010.2848 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 673820521.7370 0.0000 0.0000 0.0000 673773334.0479 0.0000 673773334.0479 673773334.0479 0.0000 568383080.9731 568380488.0002 329585.6008 568383080.9731 568380488.0002 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 -63981.6648 48440381.6142 0.0000 0.0000 0.0000 48394192.1679 0.0000 48394192.1679 48394192.1679 0.0000 40877247.1033 40874823.3264 329585.6008 40877247.1033 40874823.3264 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 20585946.2835 0.0000 20585946.2835 20585946.2835 0.0000 17418144.7893 17415980.6370 329585.6008 17418144.7893 17415980.6370 LDB: ============= START OF LOAD BALANCING ============== 21.7785 LDB: ============== END OF LOAD BALANCING =============== 21.7788 LDB: =============== DONE WITH MIGRATION ================ 21.7798 MINIMIZER SLOWLY MOVING 117 ATOMS WITH BAD CONTACTS DOWNHILL Info: useSync: 1 useProxySync: 0 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 -63975.6915 758249.4815 0.0000 0.0000 0.0000 715457.2414 0.0000 715457.2414 715457.2414 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 59404.5084 329585.6008 61907.6226 59404.5084 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 -63979.3096 38209.4073 0.0000 0.0000 0.0000 -2505.3551 0.0000 -2505.3551 -2505.3551 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 -63979.7817 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 -8447.0200 0.0000 -8447.0200 -8447.0200 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 -64010.6588 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 33739.7191 329585.6008 37583.3666 33739.7191 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 -64223.2023 21780.8735 0.0000 0.0000 0.0000 -18567.7200 0.0000 -18567.7200 -18567.7200 0.0000 31248.6469 25544.1308 329585.6008 31248.6469 25544.1308 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 -64466.5761 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 11829.3526 329585.6008 19123.8030 11829.3526 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 -32031.1946 0.0000 -32031.1946 -32031.1946 0.0000 13007.4461 6962.2216 329585.6008 13007.4461 6962.2216 LDB: ============= START OF LOAD BALANCING ============== 22.0446 LDB: Largest compute 806 load 0.057155 is 40.0% of average load 0.142720 LDB: Average compute 0.005645 is 4.0% of average load 0.142720 LDB: Partitioning computes with target load 0.014272 LDB: Partitioning compute 136 with load 0.038589 by 3 LDB: Partitioning compute 1312 with load 0.052828 by 4 LDB: Partitioning compute 1316 with load 0.017954 by 2 LDB: Partitioning compute 1326 with load 0.015267 by 2 LDB: Partitioning compute 101 with load 0.035281 by 3 LDB: Partitioning compute 542 with load 0.046578 by 4 LDB: Partitioning compute 556 with load 0.018376 by 2 LDB: Partitioning compute 159 with load 0.035681 by 3 LDB: Partitioning compute 1818 with load 0.045333 by 4 LDB: Partitioning compute 1822 with load 0.016188 by 2 LDB: Partitioning compute 122 with load 0.034232 by 3 LDB: Partitioning compute 1004 with load 0.048515 by 4 LDB: Partitioning compute 1018 with load 0.016145 by 2 LDB: Partitioning compute 103 with load 0.037863 by 3 LDB: Partitioning compute 586 with load 0.044651 by 4 LDB: Partitioning compute 600 with load 0.019227 by 2 LDB: Partitioning compute 152 with load 0.033823 by 3 LDB: Partitioning compute 1664 with load 0.043344 by 4 LDB: Partitioning compute 1668 with load 0.014368 by 2 LDB: Partitioning compute 88 with load 0.032636 by 3 LDB: Partitioning compute 256 with load 0.048685 by 4 LDB: Partitioning compute 260 with load 0.015921 by 2 LDB: Partitioning compute 270 with load 0.019255 by 2 LDB: Partitioning compute 145 with load 0.033465 by 3 LDB: Partitioning compute 1510 with load 0.038445 by 3 LDB: Partitioning compute 1524 with load 0.017095 by 2 LDB: Partitioning compute 96 with load 0.033260 by 3 LDB: Partitioning compute 432 with load 0.052313 by 4 LDB: Partitioning compute 436 with load 0.018030 by 2 LDB: Partitioning compute 446 with load 0.019313 by 2 LDB: Partitioning compute 107 with load 0.035473 by 3 LDB: Partitioning compute 674 with load 0.048507 by 4 LDB: Partitioning compute 678 with load 0.014983 by 2 LDB: Partitioning compute 117 with load 0.036044 by 3 LDB: Partitioning compute 894 with load 0.046010 by 4 LDB: Partitioning compute 898 with load 0.016012 by 2 LDB: Partitioning compute 116 with load 0.030591 by 3 LDB: Partitioning compute 872 with load 0.049846 by 4 LDB: Partitioning compute 93 with load 0.033668 by 3 LDB: Partitioning compute 366 with load 0.042840 by 4 LDB: Partitioning compute 380 with load 0.016855 by 2 LDB: Partitioning compute 166 with load 0.031433 by 3 LDB: Partitioning compute 1972 with load 0.039902 by 3 LDB: Partitioning compute 158 with load 0.037523 by 3 LDB: Partitioning compute 1796 with load 0.051900 by 4 LDB: Partitioning compute 1800 with load 0.014522 by 2 LDB: Partitioning compute 1810 with load 0.014649 by 2 LDB: Partitioning compute 148 with load 0.036522 by 3 LDB: Partitioning compute 1576 with load 0.045693 by 4 LDB: Partitioning compute 102 with load 0.031534 by 3 LDB: Partitioning compute 564 with load 0.052577 by 4 LDB: Partitioning compute 578 with load 0.016725 by 2 LDB: Partitioning compute 91 with load 0.028160 by 2 LDB: Partitioning compute 322 with load 0.052227 by 4 LDB: Partitioning compute 336 with load 0.016605 by 2 LDB: Partitioning compute 123 with load 0.033519 by 3 LDB: Partitioning compute 1026 with load 0.048339 by 4 LDB: Partitioning compute 1030 with load 0.014509 by 2 LDB: Partitioning compute 1040 with load 0.015079 by 2 LDB: Partitioning compute 128 with load 0.015305 by 2 LDB: Partitioning compute 1136 with load 0.030278 by 3 LDB: Partitioning compute 87 with load 0.025729 by 2 LDB: Partitioning compute 234 with load 0.040437 by 3 LDB: Partitioning compute 248 with load 0.017329 by 2 LDB: Partitioning compute 144 with load 0.033490 by 3 LDB: Partitioning compute 1488 with load 0.048510 by 4 LDB: Partitioning compute 1502 with load 0.017329 by 2 LDB: Partitioning compute 112 with load 0.025548 by 2 LDB: Partitioning compute 784 with load 0.044734 by 4 LDB: Partitioning compute 165 with load 0.029796 by 3 LDB: Partitioning compute 1950 with load 0.044245 by 4 LDB: Partitioning compute 90 with load 0.025525 by 2 LDB: Partitioning compute 300 with load 0.031003 by 3 LDB: Partitioning compute 89 with load 0.030416 by 3 LDB: Partitioning compute 278 with load 0.039833 by 3 LDB: Partitioning compute 292 with load 0.016607 by 2 LDB: Partitioning compute 111 with load 0.030400 by 3 LDB: Partitioning compute 762 with load 0.038658 by 3 LDB: Partitioning compute 766 with load 0.014700 by 2 LDB: Partitioning compute 776 with load 0.014952 by 2 LDB: Partitioning compute 149 with load 0.033214 by 3 LDB: Partitioning compute 1598 with load 0.044620 by 4 LDB: Partitioning compute 1602 with load 0.014776 by 2 LDB: Partitioning compute 110 with load 0.030543 by 3 LDB: Partitioning compute 740 with load 0.042284 by 3 LDB: Partitioning compute 162 with load 0.026034 by 2 LDB: Partitioning compute 1884 with load 0.038500 by 3 LDB: Partitioning compute 139 with load 0.031440 by 3 LDB: Partitioning compute 1378 with load 0.041455 by 3 LDB: Partitioning compute 131 with load 0.033447 by 3 LDB: Partitioning compute 1202 with load 0.046560 by 4 LDB: Partitioning compute 1216 with load 0.016385 by 2 LDB: Partitioning compute 134 with load 0.043319 by 4 LDB: Partitioning compute 1268 with load 0.055697 by 4 LDB: Partitioning compute 1272 with load 0.017954 by 2 LDB: Partitioning compute 1282 with load 0.018268 by 2 LDB: Partitioning compute 92 with load 0.039268 by 3 LDB: Partitioning compute 344 with load 0.053339 by 4 LDB: Partitioning compute 348 with load 0.014679 by 2 LDB: Partitioning compute 358 with load 0.021405 by 2 LDB: Partitioning compute 157 with load 0.026564 by 2 LDB: Partitioning compute 1774 with load 0.043378 by 4 LDB: Partitioning compute 120 with load 0.036712 by 3 LDB: Partitioning compute 960 with load 0.054291 by 4 LDB: Partitioning compute 974 with load 0.016301 by 2 LDB: Partitioning compute 143 with load 0.037264 by 3 LDB: Partitioning compute 1466 with load 0.047467 by 4 LDB: Partitioning compute 1480 with load 0.016448 by 2 LDB: Partitioning compute 124 with load 0.039462 by 3 LDB: Partitioning compute 1048 with load 0.043501 by 4 LDB: Partitioning compute 1062 with load 0.016919 by 2 LDB: Partitioning compute 164 with load 0.031440 by 3 LDB: Partitioning compute 1928 with load 0.042626 by 3 LDB: Partitioning compute 138 with load 0.036510 by 3 LDB: Partitioning compute 1356 with load 0.052589 by 4 LDB: Partitioning compute 1360 with load 0.016352 by 2 LDB: Partitioning compute 1370 with load 0.021625 by 2 LDB: Partitioning compute 109 with load 0.036233 by 3 LDB: Partitioning compute 718 with load 0.044718 by 4 LDB: Partitioning compute 722 with load 0.014808 by 2 LDB: Partitioning compute 732 with load 0.017099 by 2 LDB: Partitioning compute 150 with load 0.028155 by 2 LDB: Partitioning compute 1620 with load 0.038960 by 3 LDB: Partitioning compute 130 with load 0.036828 by 3 LDB: Partitioning compute 1180 with load 0.050624 by 4 LDB: Partitioning compute 1184 with load 0.018336 by 2 LDB: Partitioning compute 1194 with load 0.016088 by 2 LDB: Partitioning compute 113 with load 0.041291 by 3 LDB: Partitioning compute 806 with load 0.057155 by 5 LDB: Partitioning compute 810 with load 0.015478 by 2 LDB: Partitioning compute 820 with load 0.019525 by 2 LDB: Partitioning compute 151 with load 0.026661 by 2 LDB: Partitioning compute 1642 with load 0.038706 by 3 LDB: Partitioning compute 86 with load 0.035744 by 3 LDB: Partitioning compute 212 with load 0.043569 by 4 LDB: Partitioning compute 216 with load 0.016252 by 2 LDB: Partitioning compute 226 with load 0.018811 by 2 LDB: Partitioning compute 95 with load 0.038713 by 3 LDB: Partitioning compute 410 with load 0.054869 by 4 LDB: Partitioning compute 414 with load 0.015191 by 2 LDB: Partitioning compute 424 with load 0.018229 by 2 LDB: Partitioning compute 104 with load 0.026330 by 2 LDB: Partitioning compute 608 with load 0.033472 by 3 LDB: Partitioning compute 622 with load 0.015323 by 2 LDB: Partitioning compute 137 with load 0.036870 by 3 LDB: Partitioning compute 1334 with load 0.051193 by 4 LDB: Partitioning compute 1348 with load 0.019225 by 2 LDB: Partitioning compute 129 with load 0.036103 by 3 LDB: Partitioning compute 1158 with load 0.054843 by 4 LDB: Partitioning compute 1172 with load 0.015886 by 2 LDB: Partitioning compute 125 with load 0.021007 by 2 LDB: Partitioning compute 1070 with load 0.035809 by 3 LDB: Partitioning compute 167 with load 0.023072 by 2 LDB: Partitioning compute 1994 with load 0.031725 by 3 LDB: Partitioning compute 99 with load 0.029620 by 3 LDB: Partitioning compute 498 with load 0.041746 by 3 LDB: Partitioning compute 512 with load 0.017027 by 2 LDB: Partitioning compute 84 with load 0.026798 by 2 LDB: Partitioning compute 168 with load 0.046530 by 4 LDB: Partitioning compute 182 with load 0.014667 by 2 LDB: Partitioning compute 156 with load 0.032809 by 3 LDB: Partitioning compute 1752 with load 0.038761 by 3 LDB: Partitioning compute 141 with load 0.038459 by 3 LDB: Partitioning compute 1422 with load 0.055488 by 4 LDB: Partitioning compute 1436 with load 0.016619 by 2 LDB: Partitioning compute 135 with load 0.038450 by 3 LDB: Partitioning compute 1290 with load 0.051480 by 4 LDB: Partitioning compute 1294 with load 0.015069 by 2 LDB: Partitioning compute 1304 with load 0.018565 by 2 LDB: Partitioning compute 108 with load 0.037818 by 3 LDB: Partitioning compute 696 with load 0.054249 by 4 LDB: Partitioning compute 700 with load 0.017203 by 2 LDB: Partitioning compute 710 with load 0.014341 by 2 LDB: Partitioning compute 114 with load 0.035589 by 3 LDB: Partitioning compute 828 with load 0.048022 by 4 LDB: Partitioning compute 832 with load 0.017143 by 2 LDB: Partitioning compute 842 with load 0.017425 by 2 LDB: Partitioning compute 115 with load 0.039297 by 3 LDB: Partitioning compute 850 with load 0.048325 by 4 LDB: Partitioning compute 854 with load 0.014958 by 2 LDB: Partitioning compute 864 with load 0.020452 by 2 LDB: Partitioning compute 163 with load 0.028511 by 2 LDB: Partitioning compute 1906 with load 0.039053 by 3 LDB: Partitioning compute 142 with load 0.034338 by 3 LDB: Partitioning compute 1444 with load 0.047872 by 4 LDB: Partitioning compute 1458 with load 0.015417 by 2 LDB: Partitioning compute 94 with load 0.025848 by 2 LDB: Partitioning compute 388 with load 0.042046 by 3 LDB: Partitioning compute 121 with load 0.039287 by 3 LDB: Partitioning compute 982 with load 0.052756 by 4 LDB: Partitioning compute 996 with load 0.018320 by 2 LDB: Partitioning compute 100 with load 0.032093 by 3 LDB: Partitioning compute 520 with load 0.045729 by 4 LDB: Partitioning compute 534 with load 0.017570 by 2 LDB: Partitioning compute 118 with load 0.032203 by 3 LDB: Partitioning compute 916 with load 0.037430 by 3 LDB: Partitioning compute 155 with load 0.030723 by 3 LDB: Partitioning compute 1730 with load 0.045102 by 4 LDB: Partitioning compute 160 with load 0.026876 by 2 LDB: Partitioning compute 1840 with load 0.035002 by 3 LDB: Partitioning compute 146 with load 0.019333 by 2 LDB: Partitioning compute 1532 with load 0.031252 by 3 LDB: Partitioning compute 132 with load 0.031629 by 3 LDB: Partitioning compute 1224 with load 0.041813 by 3 LDB: Partitioning compute 1228 with load 0.015651 by 2 LDB: Partitioning compute 1238 with load 0.016268 by 2 LDB: Partitioning compute 97 with load 0.029849 by 3 LDB: Partitioning compute 454 with load 0.033627 by 3 LDB: Partitioning compute 468 with load 0.015400 by 2 LDB: Partitioning compute 153 with load 0.025347 by 2 LDB: Partitioning compute 1686 with load 0.034549 by 3 LDB: Partitioning compute 105 with load 0.027884 by 2 LDB: Partitioning compute 630 with load 0.044433 by 4 LDB: Partitioning compute 127 with load 0.031979 by 3 LDB: Partitioning compute 1114 with load 0.028841 by 3 LDB: Partitioning compute 1118 with load 0.015642 by 2 LDB: Partitioning compute 1128 with load 0.018378 by 2 LDB: Partitioning compute 126 with load 0.031797 by 3 LDB: Partitioning compute 1092 with load 0.042519 by 3 LDB: Partitioning compute 1106 with load 0.015731 by 2 LDB: Partitioning compute 98 with load 0.023932 by 2 LDB: Partitioning compute 476 with load 0.037279 by 3 LDB: Partitioning compute 147 with load 0.029211 by 3 LDB: Partitioning compute 1554 with load 0.051525 by 4 LDB: Partitioning compute 140 with load 0.030017 by 3 LDB: Partitioning compute 1400 with load 0.043659 by 4 LDB: Partitioning compute 1414 with load 0.016247 by 2 LDB: Partitioning compute 119 with load 0.032655 by 3 LDB: Partitioning compute 938 with load 0.045678 by 4 LDB: Partitioning compute 154 with load 0.031134 by 3 LDB: Partitioning compute 1708 with load 0.047194 by 4 LDB: Partitioning compute 161 with load 0.031953 by 3 LDB: Partitioning compute 1862 with load 0.044776 by 4 LDB: Partitioning compute 106 with load 0.032061 by 3 LDB: Partitioning compute 652 with load 0.046736 by 4 LDB: Partitioning compute 656 with load 0.016862 by 2 LDB: Partitioning compute 666 with load 0.014298 by 2 LDB: Partitioning compute 85 with load 0.031953 by 3 LDB: Partitioning compute 190 with load 0.048696 by 4 LDB: Partitioning compute 194 with load 0.016100 by 2 LDB: Partitioning compute 204 with load 0.018571 by 2 LDB: Partitioning compute 133 with load 0.030180 by 3 LDB: Partitioning compute 1246 with load 0.052665 by 4 LDB: Partitioning compute 1260 with load 0.018050 by 2 LDB: Increased migratable compute count from 2352 to 2801 LDB: Largest unpartitionable compute is 0.007861 LDB: ============== END OF LOAD BALANCING =============== 22.0494 LDB: =============== DONE WITH MIGRATION ================ 22.0558 Info: useSync: 1 useProxySync: 0 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: 128 CPUs 0.0167796 s/step 0.194208 days/ns 3327.27 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 15416.3330 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 10320.7849 329585.6008 11481.5394 10320.7849 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 8364.1150 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 -65636.9397 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 7.7226 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 8209.1236 12458.4659 6944.7418 126.1914 -65658.2891 5661.3273 0.0000 0.0000 0.0000 -32258.4391 0.0000 -32258.4391 -32258.4391 0.0000 14285.8801 7754.4604 329585.6008 14285.8801 7754.4604 LDB: ============= START OF LOAD BALANCING ============== 22.1246 LDB: ============== END OF LOAD BALANCING =============== 22.1247 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22.1267 LINE MINIMIZER BRACKET: DX 2.76612e-06 7.08593e-06 DU -1.36244 9.08504 DUDX -1.00386e+06 16565 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 8153.6970 12427.9771 6943.7336 125.6973 -65678.7300 5617.4685 0.0000 0.0000 0.0000 -32410.1565 0.0000 -32410.1565 -32410.1565 0.0000 14209.1476 7713.4071 329585.6008 14209.1476 7713.4071 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 8098.6818 12397.6585 6942.5496 125.2059 -65699.1706 5575.3841 0.0000 0.0000 0.0000 -32559.6907 0.0000 -32559.6907 -32559.6907 0.0000 14133.8144 7674.2297 329585.6008 14133.8144 7674.2297 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 7989.8894 12337.5395 6939.7504 124.2310 -65740.0479 5496.1692 0.0000 0.0000 0.0000 -32852.4685 0.0000 -32852.4685 -32852.4685 0.0000 13987.0433 7601.0614 329585.6008 13987.0433 7601.0614 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 7727.2 ENERGY: 27 7777.2815 12219.4293 6933.1460 122.3140 -65821.8497 5355.3287 0.0000 0.0000 0.0000 -33414.3502 0.0000 -33414.3502 -33414.3502 0.0000 13707.1260 7472.6925 329585.6008 13707.1260 7472.6925 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 7372.1691 11992.1199 6919.8464 118.6161 -65985.4934 5130.4306 0.0000 0.0000 0.0000 -34452.3113 0.0000 -34452.3113 -34452.3113 0.0000 13190.4431 7272.3249 329585.6008 13190.4431 7272.3249 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 6643.8519 11574.9125 6899.8512 111.8066 -66313.4854 4842.4177 0.0000 0.0000 0.0000 -36240.6456 0.0000 -36240.6456 -36240.6456 0.0000 12273.5688 7023.6825 329585.6008 12273.5688 7023.6825 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 5525.6394 10892.2484 6874.3109 100.8973 -66971.3321 4716.7488 0.0000 0.0000 0.0000 -38861.4872 0.0000 -38861.4872 -38861.4872 0.0000 10739.0532 6923.5098 329585.6008 10739.0532 6923.5098 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 10105.4935 6843.4620 94.2770 -68295.2419 6928.0473 0.0000 0.0000 0.0000 -39609.9132 0.0000 -39609.9132 -39609.9132 0.0000 9417.2976 9174.0131 329585.6008 9417.2976 9174.0131 PRESSURE: 32 58178.5 -32182.1 -80287.9 -32182.1 650409 347958 -80287.9 347958 294582 GPRESSURE: 32 94492.8 -17802.1 -56852.4 -37362.9 689672 427427 -126138 340442 306662 ENERGY: 32 9238.2286 10507.1462 6848.5621 432.9247 -70973.2553 401250.1902 0.0000 0.0000 0.0000 357303.7966 0.0000 357303.7966 357303.7966 0.0000 334390.0491 363609.1929 329585.6008 334390.0491 363609.1929 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 -60.799 8185.01 2163.87 -74.8554 1960.69 8222.65 ENERGY: 33 4819.2535 10348.0888 6854.1710 93.9761 -67733.7730 5371.3284 0.0000 0.0000 0.0000 -40246.9552 0.0000 -40246.9552 -40246.9552 0.0000 9506.5205 7545.8302 329585.6008 9506.5205 7545.8302 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 3.27344 8359.82 2335.81 -78.6466 2071.79 8392.95 ENERGY: 34 4785.1440 10308.7899 6852.5614 93.7102 -67807.6111 5502.7414 0.0000 0.0000 0.0000 -40264.6641 0.0000 -40264.6641 -40264.6641 0.0000 9437.2287 7675.5817 329585.6008 9437.2287 7675.5817 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 10284.1090 6851.5310 93.5803 -67856.3063 5598.8020 0.0000 0.0000 0.0000 -40262.3005 0.0000 -40262.3005 -40262.3005 0.0000 9398.7251 7771.4551 329585.6008 9398.7251 7771.4551 LINE MINIMIZER BRACKET: DX 1.42595e-05 9.40541e-06 DU -17.7089 2.36366 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 6283.12 631.639 999.472 15.9303 8396.75 2372.18 -79.6695 2094.75 8428.55 ENERGY: 36 4779.2486 10301.4488 6852.2566 93.6683 -67821.8924 5530.1098 0.0000 0.0000 0.0000 -40265.1604 0.0000 -40265.1604 -40265.1604 0.0000 9425.3105 7702.8058 329585.6008 9425.3105 7702.8058 LINE MINIMIZER BRACKET: DX 2.75875e-06 6.64666e-06 DU -0.496312 2.85997 DUDX -356644 -3853.56 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 32.6425 290.571 -130.836 7591.19 1519.51 -169.215 1355.16 7393.64 ENERGY: 37 4746.7383 10280.3579 6851.0293 91.3131 -67852.6430 4934.6440 0.0000 0.0000 0.0000 -40948.5604 0.0000 -40948.5604 -40948.5604 0.0000 8866.1141 7017.2709 329585.6008 8866.1141 7017.2709 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 63.5756 -210.442 7226.73 1223.96 -193.685 1099.56 6996.15 ENERGY: 38 4716.8681 10261.9655 6849.8638 89.0228 -67883.3916 4655.1480 0.0000 0.0000 0.0000 -41310.5233 0.0000 -41310.5233 -41310.5233 0.0000 8573.4284 6714.2233 329585.6008 8573.4284 6714.2233 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 10234.0080 6847.7365 84.6326 -67944.8291 4378.9699 0.0000 0.0000 0.0000 -41736.6413 0.0000 -41736.6413 -41736.6413 0.0000 8225.1834 6421.0699 329585.6008 8225.1834 6421.0699 LDB: ============= START OF LOAD BALANCING ============== 22.3916 LDB: Largest compute 113 load 0.015319 is 10.8% of average load 0.142337 LDB: Average compute 0.004706 is 3.3% of average load 0.142337 LDB: TIME 22.3938 LOAD: AVG 0.142337 MAX 0.261844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.27 MB LDB: TIME 22.4031 LOAD: AVG 0.142337 MAX 0.170803 PROXIES: TOTAL 1021 MAXPE 18 MAXPATCH 17 TorusLB MEM: 3327.27 MB LDB: ============== END OF LOAD BALANCING =============== 22.4107 LDB: =============== DONE WITH MIGRATION ================ 22.4153 Info: useSync: 1 useProxySync: 0 PRESSURE: 40 7801.66 -334.765 376.759 -334.765 8593.6 1440.01 376.759 1440.01 8519.69 GPRESSURE: 40 5993.55 -255.355 537.666 -56.5806 6561.95 1385.28 854.523 1327.8 7625.04 Info: Initial time: 128 CPUs 0.0163123 s/step 0.1888 days/ns 3345.27 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 -68067.3752 4755.6659 0.0000 0.0000 0.0000 -41609.7758 0.0000 -41609.7758 -41609.7758 0.0000 8304.9836 6726.8458 329585.6008 8304.9836 6726.8458 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -426.118 126.865 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 -28.7206 -331.895 6644.15 1032.83 -95.5777 948.099 6680.12 ENERGY: 41 4621.0733 10220.4008 6846.1934 81.1586 -67996.0285 4293.8135 0.0000 0.0000 0.0000 -41933.3888 0.0000 -41933.3888 -41933.3888 0.0000 8055.1365 6313.8153 329585.6008 8055.1365 6313.8153 LINE MINIMIZER BRACKET: DX 2.67155e-05 3.72845e-05 DU -196.748 323.613 DUDX -1.00212e+07 -4.03403e+06 3.34554e+07 PRESSURE: 42 7697.14 -476.23 -189.557 -476.23 8709.15 1093.33 -189.557 1093.33 7707.56 GPRESSURE: 42 5616.07 -412.469 -4.39704 -325.937 6610.68 1045.53 -48.4503 961.758 6710.36 ENERGY: 42 4612.0138 10218.6266 6845.8827 80.4128 -68007.3582 4299.5069 0.0000 0.0000 0.0000 -41950.9154 0.0000 -41950.9154 -41950.9154 0.0000 8037.9482 6312.3692 329585.6008 8037.9482 6312.3692 LINE MINIMIZER BRACKET: DX 5.91521e-06 3.13693e-05 DU -17.5266 341.14 DUDX -4.03403e+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 6594.92 1055.85 -15.8219 972.594 6735.56 ENERGY: 43 4607.2241 10217.8675 6845.7227 80.0208 -68013.3707 4308.2188 0.0000 0.0000 0.0000 -41954.3170 0.0000 -41954.3170 -41954.3170 0.0000 8033.5951 6316.9297 329585.6008 8033.5951 6316.9297 LINE MINIMIZER BRACKET: DX 3.13693e-06 2.82324e-05 DU -3.40159 344.541 DUDX -1.79443e+06 -334550 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 -311.958 6582.09 1067.74 19.2935 984.991 6765.03 ENERGY: 44 4602.9201 10217.2914 6845.5814 79.6700 -68018.7809 4320.1472 0.0000 0.0000 0.0000 -41953.1709 0.0000 -41953.1709 -41953.1709 0.0000 8033.1068 6324.9238 329585.6008 8033.1068 6324.9238 LINE MINIMIZER BRACKET: DX 3.13693e-06 2.82324e-06 DU -3.40159 1.14609 DUDX -1.79443e+06 -334550 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 17.6714 -318.183 6591.9 1058.31 -8.4045 975.16 6741.61 ENERGY: 45 4606.2513 10217.7285 6845.6905 79.9413 -68014.5970 4310.5530 0.0000 0.0000 0.0000 -41954.4324 0.0000 -41954.4324 -41954.4324 0.0000 8033.1768 6318.3854 329585.6008 8033.1768 6318.3854 LINE MINIMIZER BRACKET: DX 6.37756e-07 2.18548e-06 DU -0.115454 1.26154 DUDX -334550 -9694.64 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 -37.1298 -363.881 6437.84 975.234 -96.792 914.192 6559.95 ENERGY: 46 4528.4135 10160.1057 6843.6266 77.3047 -68065.2291 4139.0857 0.0000 0.0000 0.0000 -42316.6930 0.0000 -42316.6930 -42316.6930 0.0000 7798.0247 6160.4017 329585.6008 7798.0247 6160.4017 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 3997.2519 0.0000 0.0000 0.0000 -42643.8329 0.0000 -42643.8329 -42643.8329 0.0000 7586.7505 6028.9759 329585.6008 7586.7505 6028.9759 PRESSURE: 48 6916.99 -505.466 -293.179 -505.466 7831.91 926.781 -293.179 926.781 6877.83 GPRESSURE: 48 5176.46 -490.205 -113.856 -435.184 6060.07 815.957 -217.558 800.85 6211.09 ENERGY: 48 4313.6307 10000.6754 6837.9591 70.0894 -68217.2399 3770.5211 0.0000 0.0000 0.0000 -43224.3642 0.0000 -43224.3642 -43224.3642 0.0000 7208.9094 5815.8734 329585.6008 7208.9094 5815.8734 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 -151.05 -482.517 5691.2 684.653 -268.446 710.352 5924.48 ENERGY: 49 4074.8746 9817.9784 6831.6399 61.9747 -68419.9279 3446.1182 0.0000 0.0000 0.0000 -44187.3421 0.0000 -44187.3421 -44187.3421 0.0000 6548.3715 5499.4221 329585.6008 6548.3715 5499.4221 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: 0.861018, 0.0163264/step Wall: 0.861018, 0.0163264/step, 0.0179137 hours remaining, 3369.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 3779.1305 9548.5615 6823.2220 50.2589 -68825.7946 3079.1803 0.0000 0.0000 0.0000 -45545.4415 0.0000 -45545.4415 -45545.4415 0.0000 5407.3525 5106.4309 329585.6008 5407.3525 5106.4309 PRESSURE: 51 2946.46 -486.567 -314.138 -486.567 4572.48 486.745 -314.138 486.745 3521.48 GPRESSURE: 51 4413.04 -819.663 125.949 -1272.34 5912.35 -62.608 104.624 143.567 5525.79 ENERGY: 51 3977.5040 9378.2922 6823.5098 41.2080 -69639.6856 3284.4155 0.0000 0.0000 0.0000 -46134.7560 0.0000 -46134.7560 -46134.7560 0.0000 3680.1380 5283.7258 329585.6008 3680.1380 5283.7258 PRESSURE: 52 1558.67 -895.283 -1110.47 -895.283 5086.25 2233.32 -1110.47 2233.32 3590.22 GPRESSURE: 52 7466.57 196.261 -543.954 -4637.37 12654.6 1175.13 1140.5 1648.67 10103.5 ENERGY: 52 7586.0725 10290.0972 6860.3893 63.8263 -71279.4200 8620.1893 0.0000 0.0000 0.0000 -37858.8454 0.0000 -37858.8454 -37858.8454 0.0000 3411.7150 10074.8662 329585.6008 3411.7150 10074.8662 LINE MINIMIZER BRACKET: DX 0.000369982 0.000739964 DU -589.315 8275.91 DUDX -5.49437e+06 3.06736e+06 2.60049e+07 PRESSURE: 53 3553.68 -393.07 -363.168 -393.07 4844.92 598.988 -363.168 598.988 4019.59 GPRESSURE: 53 4235.91 -578.607 -104.532 -895.269 5417.89 223.95 -129.967 357.378 5394.18 ENERGY: 53 3793.1920 9380.6326 6820.8372 42.3575 -69371.5563 3045.9173 0.0000 0.0000 0.0000 -46288.6197 0.0000 -46288.6197 -46288.6197 0.0000 4139.3985 5015.9956 329585.6008 4139.3985 5015.9956 LINE MINIMIZER BRACKET: DX 0.00024822 0.000121762 DU -743.178 153.864 DUDX -5.49437e+06 -335811 3.06736e+06 PRESSURE: 54 3483.56 -396.981 -360.45 -396.981 4804.94 589.61 -360.45 589.61 3963.78 GPRESSURE: 54 4240.19 -591.841 -91.231 -923.324 5450.49 203.741 -112.638 340.681 5398.66 ENERGY: 54 3807.0269 9377.9260 6820.9975 42.1590 -69399.6894 3060.6289 0.0000 0.0000 0.0000 -46290.9511 0.0000 -46290.9511 -46290.9511 0.0000 4084.0959 5029.7820 329585.6008 4084.0959 5029.7820 LINE MINIMIZER BRACKET: DX 1.27822e-05 0.00010898 DU -2.33147 156.195 DUDX -335811 -28792.1 3.06736e+06 PRESSURE: 55 3424.63 -401.076 -357.75 -401.076 4772.56 581.296 -357.75 581.296 3916.83 GPRESSURE: 55 4245.85 -604.635 -78.4762 -948.74 5481.03 185.387 -96.7424 325.668 5403.94 ENERGY: 55 3819.8433 9376.0757 6821.1564 42.0046 -69423.6763 3074.7963 0.0000 0.0000 0.0000 -46289.8001 0.0000 -46289.8001 -46289.8001 0.0000 4038.0070 5043.6041 329585.6008 4038.0070 5043.6041 LINE MINIMIZER BRACKET: DX 1.27822e-05 1.0898e-05 DU -2.33147 1.15107 DUDX -335811 -28792.1 239603 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 -89.934 -925.976 5453.63 201.827 -110.991 339.108 5399.17 ENERGY: 56 3808.3547 9377.7077 6821.0135 42.1418 -69402.2595 3062.0734 0.0000 0.0000 0.0000 -46290.9685 0.0000 -46290.9685 -46290.9685 0.0000 4079.1107 5031.1678 329585.6008 4079.1107 5031.1678 LINE MINIMIZER BRACKET: DX 1.1672e-06 9.73081e-06 DU -0.0173349 1.16841 DUDX -28792.1 -349.213 239603 LINE MINIMIZER REDUCING GRADIENT FROM 2.17456e+07 TO 21745.6 PRESSURE: 57 3032.72 -351.971 -383.445 -351.971 3680.85 762.588 -383.445 762.588 3433.38 GPRESSURE: 57 4028.03 -544.008 -82.5757 -460.757 4287.91 409.106 -257.375 582.578 5052.67 ENERGY: 57 3774.7141 9280.7837 6814.8681 41.4005 -69552.7119 2600.1332 0.0000 0.0000 0.0000 -47040.8124 0.0000 -47040.8124 -47040.8124 0.0000 3382.3166 4456.2027 329585.6008 3382.3166 4456.2027 PRESSURE: 58 2613.66 -343.055 -390.06 -343.055 3139.63 739.225 -390.06 739.225 3010.25 GPRESSURE: 58 3877.61 -559.093 -32.6851 -398.528 3965.56 336.351 -246.58 538.502 4848.35 ENERGY: 58 3769.9839 9205.7262 6809.4129 41.1874 -69703.3000 2431.0925 0.0000 0.0000 0.0000 -47445.8971 0.0000 -47445.8971 -47445.8971 0.0000 2921.1786 4230.5068 329585.6008 2921.1786 4230.5068 PRESSURE: 59 1833.7 -392.221 -390.062 -392.221 2427.73 646.239 -390.062 646.239 2221.39 GPRESSURE: 59 3726.37 -724.632 186.468 -484.875 3869.68 7.27754 -157.26 377.373 4554.8 ENERGY: 59 3843.1766 9121.3179 6800.5299 42.3653 -70004.9185 2328.7091 0.0000 0.0000 0.0000 -47868.8198 0.0000 -47868.8198 -47868.8198 0.0000 2160.9433 4050.2845 329585.6008 2160.9433 4050.2845 LDB: ============= START OF LOAD BALANCING ============== 22.6479 LDB: Largest compute 136 load 0.020751 is 11.8% of average load 0.175237 LDB: Average compute 0.006059 is 3.5% of average load 0.175237 LDB: TIME 22.6499 LOAD: AVG 0.175237 MAX 0.224023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3381.27 MB LDB: TIME 22.6519 LOAD: AVG 0.175237 MAX 0.224023 PROXIES: TOTAL 1021 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3381.27 MB LDB: TIME 22.6965 LOAD: AVG 0.175237 MAX 0.184989 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3381.27 MB LDB: ============== END OF LOAD BALANCING =============== 22.7007 LDB: =============== DONE WITH MIGRATION ================ 22.7041 Info: useSync: 1 useProxySync: 0 PRESSURE: 60 267.622 -620.355 -525.494 -620.355 2007.68 721.502 -525.494 721.502 620.754 GPRESSURE: 60 3622.82 -1218.93 760.375 -580.693 5150.67 -991.495 -266.992 476.995 3841.56 Info: Initial time: 128 CPUs 0.0116282 s/step 0.134585 days/ns 3381.27 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 4326.0042 9195.0179 6789.7143 51.2890 -70609.1789 2688.5876 0.0000 0.0000 0.0000 -47558.5658 0.0000 -47558.5658 -47558.5658 0.0000 965.3520 4205.0166 329585.6008 965.3520 4205.0166 LINE MINIMIZER BRACKET: DX 0.000107636 0.000215272 DU -422.923 310.254 DUDX -6.04839e+06 -1.96325e+06 4.47363e+06 PRESSURE: 61 1404.46 -458.294 -400.04 -458.294 2177.67 613.034 -400.04 613.034 1766.69 GPRESSURE: 61 3714.33 -893.641 378.526 -591.086 4067.31 -277.53 -113.008 310.839 4401.46 ENERGY: 61 3934.6438 9111.1660 6796.5941 44.0302 -70179.0098 2368.1739 0.0000 0.0000 0.0000 -47924.4017 0.0000 -47924.4017 -47924.4017 0.0000 1782.9387 4061.0339 329585.6008 1782.9387 4061.0339 LINE MINIMIZER BRACKET: DX 6.20704e-05 0.000153202 DU -55.5819 365.836 DUDX -1.96325e+06 148600 4.47363e+06 PRESSURE: 62 1447.33 -450.701 -398.21 -450.701 2197.16 614.923 -398.21 614.923 1812.52 GPRESSURE: 62 3714.02 -875.203 358.078 -579.949 4039.1 -246.261 -115.997 315.227 4417.58 ENERGY: 62 3923.8486 9110.9698 6796.9520 43.8309 -70161.6155 2361.3044 0.0000 0.0000 0.0000 -47924.7097 0.0000 -47924.7097 -47924.7097 0.0000 1819.0060 4056.9025 329585.6008 1819.0060 4056.9025 LINE MINIMIZER BRACKET: DX 5.58634e-05 6.20704e-06 DU -55.8899 0.307954 DUDX -1.96325e+06 -55165.7 148600 PRESSURE: 63 1436.05 -452.675 -398.677 -452.675 2191.9 614.392 -398.677 614.392 1800.46 GPRESSURE: 63 3714.08 -880.029 363.439 -582.878 4046.34 -254.438 -115.176 314.014 4413.36 ENERGY: 63 3926.6544 9110.9959 6796.8571 43.8827 -70166.1987 2363.0530 0.0000 0.0000 0.0000 -47924.7556 0.0000 -47924.7556 -47924.7556 0.0000 1809.4718 4057.9284 329585.6008 1809.4718 4057.9284 LINE MINIMIZER BRACKET: DX 1.63399e-06 4.57305e-06 DU -0.0459476 0.353901 DUDX -55165.7 -1327.77 148600 LINE MINIMIZER REDUCING GRADIENT FROM 2.1729e+07 TO 21729 PRESSURE: 64 669.247 -16.5708 -438.301 -16.5708 1276.93 822.202 -438.301 822.202 1202.74 GPRESSURE: 64 2929.46 -106.415 -168.656 592.478 2818.92 598.321 -283.682 672.226 3627.47 ENERGY: 64 3747.6937 8999.4522 6784.7491 46.8709 -70378.1718 1859.4476 0.0000 0.0000 0.0000 -48939.9583 0.0000 -48939.9583 -48939.9583 0.0000 1049.6396 3125.2819 329585.6008 1049.6396 3125.2819 PRESSURE: 65 218.48 221.786 -342.752 221.786 850.858 928.342 -342.752 928.342 708.006 GPRESSURE: 65 2912.48 153.179 -113.919 1267.44 2566.33 765.068 -100.533 795.959 3190.19 ENERGY: 65 3707.5398 8927.4384 6774.6730 51.6978 -70590.0365 1782.5551 0.0000 0.0000 0.0000 -49346.1323 0.0000 -49346.1323 -49346.1323 0.0000 592.4482 2889.6673 329585.6008 592.4482 2889.6673 PRESSURE: 66 -363.081 570.357 -183.191 570.357 -319.889 1037.95 -183.191 1037.95 -193.361 GPRESSURE: 66 3233.23 681.554 16.6906 1531.86 2212.43 913.896 -3.44348 996.552 2522.74 ENERGY: 66 4110.3607 8934.8779 6762.0599 67.3611 -71013.5555 1879.2681 0.0000 0.0000 0.0000 -49259.6277 0.0000 -49259.6277 -49259.6277 0.0000 -292.1103 2656.1345 329585.6008 -292.1103 2656.1345 LINE MINIMIZER BRACKET: DX 9.76266e-05 0.000195253 DU -406.174 86.5046 DUDX -5.94405e+06 -2.67591e+06 3.94053e+06 PRESSURE: 67 -63.0193 433.54 -233.933 433.54 427.526 1009.9 -233.933 1009.9 305.789 GPRESSURE: 67 3103.06 415.846 -33.4848 1665.11 2420.01 861.237 59.962 915.918 2869.66 ENERGY: 67 3797.9624 8889.0723 6768.0164 57.3913 -70771.6651 1800.6490 0.0000 0.0000 0.0000 -49458.5738 0.0000 -49458.5738 -49458.5738 0.0000 223.4321 2797.5773 329585.6008 223.4321 2797.5773 LINE MINIMIZER BRACKET: DX 8.3759e-05 0.000111494 DU -112.441 198.946 DUDX -2.67591e+06 -39170.5 3.94053e+06 PRESSURE: 68 -94.6852 457.223 -221.263 457.223 359.912 1017.7 -221.263 1017.7 253.444 GPRESSURE: 68 3130.15 449.351 -23.6829 1688.15 2398.04 870.149 72.161 930.16 2829.8 ENERGY: 68 3819.1878 8888.5608 6767.2794 58.2622 -70795.8575 1805.4322 0.0000 0.0000 0.0000 -49457.1351 0.0000 -49457.1351 -49457.1351 0.0000 172.8903 2785.9984 329585.6008 172.8903 2785.9984 LINE MINIMIZER BRACKET: DX 8.3759e-05 1.11494e-05 DU -112.441 1.43871 DUDX -2.67591e+06 -39170.5 298129 PRESSURE: 69 -66.7665 436.389 -232.408 436.389 419.778 1010.86 -232.408 1010.86 299.66 GPRESSURE: 69 3106.28 419.8 -32.3132 1668.22 2417.48 862.326 61.5457 917.619 2864.96 ENERGY: 69 3800.3208 8888.9540 6767.9288 57.4913 -70774.4950 1801.1872 0.0000 0.0000 0.0000 -49458.6129 0.0000 -49458.6129 -49458.6129 0.0000 217.5569 2796.2387 329585.6008 217.5569 2796.2387 LINE MINIMIZER BRACKET: DX 1.29816e-06 9.85125e-06 DU -0.0390557 1.47777 DUDX -39170.5 118.879 298129 LINE MINIMIZER REDUCING GRADIENT FROM 4.84392e+07 TO 48439.2 PRESSURE: 70 -723.944 17.6001 -387.331 17.6001 -730.461 751.473 -387.331 751.473 -102.959 GPRESSURE: 70 1652.19 33.8369 -264.068 134.764 1409.67 608.512 -587.569 687.688 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 3883.2236 8795.0400 6756.1007 63.6426 -70976.3552 1272.5130 0.0000 0.0000 0.0000 -50205.8353 0.0000 -50205.8353 -50205.8353 0.0000 -519.1213 1772.7394 329585.6008 -519.1213 1772.7394 PRESSURE: 71 -757.151 126.311 -631.715 126.311 -974.345 645.389 -631.715 645.389 -195.875 GPRESSURE: 71 1811.1 325.869 -507.659 337.666 1732.23 452.094 -906.489 424.727 2047.38 ENERGY: 71 4249.6298 8891.6194 6749.6684 71.6809 -71177.2677 1607.5945 0.0000 0.0000 0.0000 -49607.0747 0.0000 -49607.0747 -49607.0747 0.0000 -642.4570 1863.5682 329585.6008 -642.4570 1863.5682 LINE MINIMIZER BRACKET: DX 8.42568e-05 8.42568e-05 DU -747.222 598.761 DUDX -4.84392e+07 994165 1.44237e+07 PRESSURE: 72 -697.738 11.0867 -379.487 11.0867 -690.012 755.995 -379.487 755.995 -77.1138 GPRESSURE: 72 1671.97 23.1747 -254.19 122.873 1425.86 611.128 -570.7 694.003 2299.58 ENERGY: 72 3861.5449 8796.4177 6757.0418 62.9413 -70956.2477 1268.5423 0.0000 0.0000 0.0000 -50209.7598 0.0000 -50209.7598 -50209.7598 0.0000 -488.2882 1799.1354 329585.6008 -488.2882 1799.1354 LINE MINIMIZER BRACKET: DX 7.58312e-05 8.42568e-06 DU -751.147 3.9245 DUDX -4.84392e+07 -68435.3 994165 PRESSURE: 73 -700.486 11.7068 -380.182 11.7068 -694.152 755.572 -380.182 755.572 -79.769 GPRESSURE: 73 1669.75 24.1559 -255.113 123.988 1423.97 610.923 -572.31 693.46 2295.15 ENERGY: 73 3863.5818 8796.1966 6756.9452 63.0106 -70958.2545 1268.7550 0.0000 0.0000 0.0000 -50209.7653 0.0000 -50209.7653 -50209.7653 0.0000 -491.4690 1796.2918 329585.6008 -491.4690 1796.2918 LINE MINIMIZER BRACKET: DX 8.42568e-07 7.58312e-06 DU -0.00552285 3.93003 DUDX -68435.3 37530.6 994165 LINE MINIMIZER REDUCING GRADIENT FROM 8.90182e+06 TO 8901.82 PRESSURE: 74 -646.589 -29.9494 -344.791 -29.9494 -632.192 686.823 -344.791 686.823 29.7337 GPRESSURE: 74 1360.72 -10.2123 -273.02 89.225 1130.45 513.509 -480.074 589.31 2062.47 ENERGY: 74 3635.8377 8668.4766 6750.7884 58.6870 -70926.9640 1039.7270 0.0000 0.0000 0.0000 -50773.4472 0.0000 -50773.4472 -50773.4472 0.0000 -416.3491 1517.8815 329585.6008 -416.3491 1517.8815 PRESSURE: 75 -540.673 -53.0245 -325.245 -53.0245 -533.106 635.207 -325.245 635.207 170.801 GPRESSURE: 75 1135.14 -36.7472 -278.352 62.4199 901.69 452.781 -424.495 519.892 1870.46 ENERGY: 75 3436.1734 8554.0507 6744.5619 54.7279 -70895.7364 870.1109 0.0000 0.0000 0.0000 -51236.1116 0.0000 -51236.1116 -51236.1116 0.0000 -300.9926 1302.4303 329585.6008 -300.9926 1302.4303 PRESSURE: 76 -265.617 -75.2091 -304.691 -75.2091 -287.97 555.751 -304.691 555.751 498.182 GPRESSURE: 76 803.461 -74.5303 -272.539 23.8069 545.762 377.392 -354.564 426.413 1557.07 ENERGY: 76 3119.4904 8363.7427 6731.1699 47.9063 -70833.0885 627.4035 0.0000 0.0000 0.0000 -51943.3758 0.0000 -51943.3758 -51943.3758 0.0000 -18.4684 968.7642 329585.6008 -18.4684 968.7642 PRESSURE: 77 328.986 -90.2431 -272.632 -90.2431 245.677 431.561 -272.632 431.561 1206.05 GPRESSURE: 77 336.899 -124.994 -223.943 -22.9212 32.0145 281.555 -228.699 286.464 1080.7 ENERGY: 77 2808.6590 8124.9236 6713.3331 38.7571 -70707.4006 340.2865 0.0000 0.0000 0.0000 -52681.4413 0.0000 -52681.4413 -52681.4413 0.0000 593.5726 483.2035 329585.6008 593.5726 483.2035 PRESSURE: 78 1528.65 -144.514 49.1844 -144.514 1329.2 212.824 49.1844 212.824 2867.37 GPRESSURE: 78 218.656 -727.86 398.568 -142.411 -380.232 56.6922 760.289 -598.022 975.433 ENERGY: 78 3476.7960 8247.3775 6704.2663 37.8754 -70454.1201 449.3863 0.0000 0.0000 0.0000 -51538.4186 0.0000 -51538.4186 -51538.4186 0.0000 1908.4067 271.2856 329585.6008 1908.4067 271.2856 LINE MINIMIZER BRACKET: DX 0.000320176 0.000640352 DU -738.066 1143.02 DUDX -3.65107e+06 -1.00214e+06 5.04105e+06 PRESSURE: 79 535.843 -95.6758 -255.028 -95.6758 437.123 390.457 -255.028 390.457 1465.76 GPRESSURE: 79 208.75 -150.423 -191.261 -38.0706 -108.268 249.847 -164.523 227.098 948.302 ENERGY: 79 2800.6579 8086.9112 6711.0192 36.9570 -70662.0806 282.9459 0.0000 0.0000 0.0000 -52743.5893 0.0000 -52743.5893 -52743.5893 0.0000 812.9100 349.5945 329585.6008 812.9100 349.5945 LDB: ============= START OF LOAD BALANCING ============== 22.929 LDB: Largest compute 3201 load 0.020699 is 11.4% of average load 0.181740 LDB: Average compute 0.006099 is 3.4% of average load 0.181740 LDB: TIME 22.9319 LOAD: AVG 0.18174 MAX 0.205465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.27 MB LDB: TIME 22.9333 LOAD: AVG 0.18174 MAX 0.205465 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3387.27 MB LDB: TIME 22.9442 LOAD: AVG 0.18174 MAX 0.191785 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3387.27 MB LDB: ============== END OF LOAD BALANCING =============== 22.9469 LDB: =============== DONE WITH MIGRATION ================ 22.9493 LINE MINIMIZER BRACKET: DX 0.000115122 0.00052523 DU -62.148 1205.17 DUDX -1.00214e+06 -74070.7 5.04105e+06 Info: useSync: 1 useProxySync: 0 PRESSURE: 80 628.696 -98.69 -244.681 -98.69 524.037 371.787 -244.681 371.787 1585.9 GPRESSURE: 80 158.121 -166.128 -171.864 -45.4545 -164.608 234.712 -128.295 194.602 896.482 Info: Benchmark time: 128 CPUs 0.011126 s/step 0.128773 days/ns 3387.27 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 2815.2743 8078.5821 6710.0997 36.3940 -70641.3438 264.8556 0.0000 0.0000 0.0000 -52736.1380 0.0000 -52736.1380 -52736.1380 0.0000 912.8775 296.6649 329585.6008 912.8775 296.6649 LINE MINIMIZER BRACKET: DX 0.000115122 5.2523e-05 DU -62.148 7.45133 DUDX -1.00214e+06 -74070.7 358321 PRESSURE: 81 551.823 -96.1608 -253.383 -96.1608 452.024 387.257 -253.383 387.257 1486.27 GPRESSURE: 81 199.679 -152.886 -188.177 -39.3034 -118.306 247.292 -158.685 221.825 938.984 ENERGY: 81 2802.3492 8085.0784 6710.8574 36.8491 -70658.5353 279.4696 0.0000 0.0000 0.0000 -52743.9316 0.0000 -52743.9316 -52743.9316 0.0000 830.0380 340.1189 329585.6008 830.0380 340.1189 LINE MINIMIZER BRACKET: DX 9.00814e-06 4.35148e-05 DU -0.342277 7.79361 DUDX -74070.7 -449.283 358321 LINE MINIMIZER REDUCING GRADIENT FROM 4.14556e+06 TO 4145.56 PRESSURE: 82 319.09 -130.36 -316.357 -130.36 306.255 372.101 -316.357 372.101 1293.8 GPRESSURE: 82 -151.636 -146.951 -251.171 -87.2874 -437.752 256.318 -284.96 281.385 590.755 ENERGY: 82 2529.9981 7847.6486 6701.7540 33.3223 -70808.1732 98.9484 0.0000 0.0000 0.0000 -53596.5018 0.0000 -53596.5018 -53596.5018 0.0000 639.7137 0.4557 329585.6008 639.7137 0.4557 PRESSURE: 83 83.7617 -179.15 -352.785 -179.15 157.419 353.654 -352.785 353.654 1110.82 GPRESSURE: 83 -430.176 -182.977 -275.337 -160.267 -673.053 244.839 -343.311 296.119 312.277 ENERGY: 83 2411.6094 7683.9691 6693.9648 31.8920 -70957.6764 -6.4780 0.0000 0.0000 0.0000 -54142.7191 0.0000 -54142.7191 -54142.7191 0.0000 450.6682 -263.6506 329585.6008 450.6682 -263.6506 PRESSURE: 84 -378.546 -274.087 -396.397 -274.087 -205.823 318.747 -396.397 318.747 681.718 GPRESSURE: 84 -794.133 -232.659 -309.277 -294.033 -997.38 183.807 -423.164 304.916 -172.228 ENERGY: 84 2627.7497 7590.7101 6683.8510 40.0468 -71255.9194 -44.8462 0.0000 0.0000 0.0000 -54358.4080 0.0000 -54358.4080 -54358.4080 0.0000 32.4498 -654.5801 329585.6008 32.4498 -654.5801 PRESSURE: 85 6505.6 2922.84 565.819 2922.84 1343.66 725.449 565.819 725.449 -155.725 GPRESSURE: 85 12342.8 8556.16 -2642.25 5612 4161.74 -1290.36 1161.31 1386.24 -931.936 ENERGY: 85 4741.5811 8247.2723 6689.7685 113.6679 -71849.1409 4729.1601 0.0000 0.0000 0.0000 -47327.6910 0.0000 -47327.6910 -47327.6910 0.0000 2564.5134 5190.8780 329585.6008 2564.5134 5190.8780 LINE MINIMIZER BRACKET: DX 0.000583778 0.00116756 DU -215.689 7030.72 DUDX -1.37525e+06 687881 2.25236e+07 PRESSURE: 86 -238.219 -248.905 -385.489 -248.905 -80.5095 329.409 -385.489 329.409 832.113 GPRESSURE: 86 -716.552 -233.048 -294.931 -261.513 -917.616 210.583 -399.178 301.938 -22.5014 ENERGY: 86 2492.3412 7585.8673 6686.2159 35.3691 -71158.9864 -61.3727 0.0000 0.0000 0.0000 -54420.5657 0.0000 -54420.5657 -54420.5657 0.0000 171.1280 -552.2231 329585.6008 171.1280 -552.2231 LINE MINIMIZER BRACKET: DX 0.000393884 0.000189894 DU -277.847 62.1577 DUDX -1.37525e+06 -22066.5 687881 PRESSURE: 87 -253.14 -251.901 -386.741 -251.901 -92.9264 328.298 -386.741 328.298 817.529 GPRESSURE: 87 -726.772 -234.256 -296.07 -265.635 -927.05 208.292 -401.674 302.18 -37.8128 ENERGY: 87 2503.0972 7584.8026 6685.9372 35.7399 -71168.6860 -61.2308 0.0000 0.0000 0.0000 -54420.3398 0.0000 -54420.3398 -54420.3398 0.0000 157.1542 -563.8782 329585.6008 157.1542 -563.8782 LINE MINIMIZER BRACKET: DX 0.000393884 1.89894e-05 DU -277.847 0.225831 DUDX -1.37525e+06 -22066.5 46223.6 PRESSURE: 88 -243.078 -249.893 -385.9 -249.893 -84.5163 329.044 -385.9 329.044 827.389 GPRESSURE: 88 -719.918 -233.47 -295.297 -262.875 -920.689 209.844 -399.993 302.012 -27.4811 ENERGY: 88 2495.7675 7585.4839 6686.1244 35.4873 -71162.1299 -61.3595 0.0000 0.0000 0.0000 -54420.6265 0.0000 -54420.6265 -54420.6265 0.0000 166.5981 -556.0296 329585.6008 166.5981 -556.0296 LINE MINIMIZER BRACKET: DX 6.16966e-06 1.28198e-05 DU -0.0607998 0.286631 DUDX -22066.5 69.4557 46223.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.81804e+06 TO 3818.04 PRESSURE: 89 -1271.89 -192.827 -340.423 -192.827 -1053.86 289.428 -340.423 289.428 -111.199 GPRESSURE: 89 -1044.36 -157.329 -347.815 -199.869 -1180.98 161.474 -376.034 262.083 -273.502 ENERGY: 89 2479.5782 7317.8580 6667.8701 41.1885 -71694.6263 -167.8712 0.0000 0.0000 0.0000 -55356.0026 0.0000 -55356.0026 -55356.0026 0.0000 -812.3174 -832.9474 329585.6008 -812.3174 -832.9474 PRESSURE: 90 -2329.23 -122.04 -279.99 -122.04 -2075.95 263.813 -279.99 263.813 -1136.28 GPRESSURE: 90 -1230.98 -41.9486 -401.836 -88.7379 -1325.99 119.097 -337.666 246.393 -485.697 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2789.9641 7224.8859 6657.4266 52.8878 -72227.5172 -138.3673 0.0000 0.0000 0.0000 -55640.7201 0.0000 -55640.7201 -55640.7201 0.0000 -1847.1562 -1014.2248 329585.6008 -1847.1562 -1014.2248 PRESSURE: 91 -4370.47 11.3395 -106.775 11.3395 -3763.93 363.382 -106.775 363.382 -3301.34 GPRESSURE: 91 -938.135 375.411 -622.447 365.699 -624.019 167.653 -214.939 411.888 -646.82 ENERGY: 91 4440.2330 7561.9542 6659.7401 85.8396 -73293.9932 653.5612 0.0000 0.0000 0.0000 -53892.6651 0.0000 -53892.6651 -53892.6651 0.0000 -3811.9136 -736.3245 329585.6008 -3811.9136 -736.3245 LINE MINIMIZER BRACKET: DX 0.000454338 0.000908676 DU -284.718 1748.06 DUDX -1.35845e+06 130049 4.05429e+06 PRESSURE: 92 -2223.04 -129.746 -286.809 -129.746 -1973.31 265.416 -286.809 265.416 -1030.32 GPRESSURE: 92 -1219.81 -55.8934 -395.878 -102.773 -1319.34 122.913 -342.154 246.409 -466.363 ENERGY: 92 2743.8804 7226.3444 6658.1152 51.5095 -72174.2313 -148.6958 0.0000 0.0000 0.0000 -55643.0777 0.0000 -55643.0777 -55643.0777 0.0000 -1742.2219 -1001.8390 329585.6008 -1742.2219 -1001.8390 LINE MINIMIZER BRACKET: DX 0.000408904 4.54338e-05 DU -287.075 2.35758 DUDX -1.35845e+06 -26130.1 130049 PRESSURE: 93 -2240.83 -128.454 -285.686 -128.454 -1990.52 265.122 -285.686 265.122 -1048.03 GPRESSURE: 93 -1221.82 -53.5903 -396.868 -100.464 -1320.62 122.257 -341.42 246.371 -469.643 ENERGY: 93 2751.3616 7225.9789 6657.9943 51.7376 -72183.1628 -147.0950 0.0000 0.0000 0.0000 -55643.1854 0.0000 -55643.1854 -55643.1854 0.0000 -1759.7932 -1004.0279 329585.6008 -1759.7932 -1004.0279 LINE MINIMIZER BRACKET: DX 7.60818e-06 3.78256e-05 DU -0.107732 2.46531 DUDX -26130.1 -119.4 130049 LINE MINIMIZER REDUCING GRADIENT FROM 4.63015e+06 TO 4630.15 PRESSURE: 94 -3120.67 -173.204 -313.474 -173.204 -2653.65 302.767 -313.474 302.767 -1770.69 GPRESSURE: 94 -1757.67 -215.572 -405.721 -190.275 -1583.84 241.021 -376.951 291.577 -676.41 ENERGY: 94 2812.3666 6949.6404 6643.3450 55.1882 -72631.3415 -312.7647 0.0000 0.0000 0.0000 -56483.5660 0.0000 -56483.5660 -56483.5660 0.0000 -2515.0037 -1339.3059 329585.6008 -2515.0037 -1339.3059 PRESSURE: 95 -3807.92 60.3578 -325.676 60.3578 -2781.99 439.209 -325.676 439.209 -2531.77 GPRESSURE: 95 -1715.7 43.2703 -516.369 325.694 -1073.48 316.99 -371.23 442.821 -806.594 ENERGY: 95 3140.3316 6870.8755 6639.4704 61.0614 -73080.1109 20.0261 0.0000 0.0000 0.0000 -56348.3459 0.0000 -56348.3459 -56348.3459 0.0000 -3040.5632 -1198.5922 329585.6008 -3040.5632 -1198.5922 LINE MINIMIZER BRACKET: DX 0.000368227 0.000368227 DU -840.381 135.22 DUDX -4.63015e+06 -1.01811e+06 2.15815e+06 PRESSURE: 96 -3383.06 -124.102 -315.678 -124.102 -2809.55 335.955 -315.678 335.955 -2049.76 GPRESSURE: 96 -1791.41 -162.204 -432.895 -92.9275 -1525.55 275.327 -375.138 331.916 -738.409 ENERGY: 96 2902.4824 6897.7135 6640.7107 57.0694 -72796.2193 -263.2967 0.0000 0.0000 0.0000 -56561.5400 0.0000 -56561.5400 -56561.5400 0.0000 -2747.4572 -1351.7894 329585.6008 -2747.4572 -1351.7894 LINE MINIMIZER BRACKET: DX 0.000135309 0.000232918 DU -77.9739 213.194 DUDX -1.01811e+06 -107908 2.15815e+06 PRESSURE: 97 -3427.54 -112.41 -316.257 -112.41 -2828.22 343.144 -316.257 343.144 -2098.18 GPRESSURE: 97 -1792.38 -149.125 -438.823 -68.6077 -1504.93 280.932 -374.851 340.194 -747.767 ENERGY: 97 2921.6144 6891.4547 6640.4121 57.4251 -72824.6196 -248.3285 0.0000 0.0000 0.0000 -56562.0417 0.0000 -56562.0417 -56562.0417 0.0000 -2784.6455 -1348.3591 329585.6008 -2784.6455 -1348.3591 LINE MINIMIZER BRACKET: DX 2.32918e-05 0.000209626 DU -0.501787 213.696 DUDX -107908 67944 2.15815e+06 PRESSURE: 98 -3410.67 -116.983 -316.019 -116.983 -2821.53 340.346 -316.019 340.346 -2079.8 GPRESSURE: 98 -1792.18 -154.245 -436.513 -78.1592 -1513.24 278.815 -374.949 336.989 -744.272 ENERGY: 98 2914.2272 6893.7379 6640.5204 57.2890 -72813.8479 -254.2709 0.0000 0.0000 0.0000 -56562.3444 0.0000 -56562.3444 -56562.3444 0.0000 -2770.6687 -1349.8995 329585.6008 -2770.6687 -1349.8995 LINE MINIMIZER BRACKET: DX 1.44496e-05 8.84223e-06 DU -0.804403 0.302617 DUDX -107908 307.881 67944 LINE MINIMIZER REDUCING GRADIENT FROM 4.201e+06 TO 4201 PRESSURE: 99 -3349.92 -193.256 -314.829 -193.256 -2838.23 331.731 -314.829 331.731 -2075.14 GPRESSURE: 99 -1919.19 -218.323 -399.732 -230.184 -1673.26 330.303 -379.164 339.66 -856.875 ENERGY: 99 2796.7390 6707.1587 6631.7450 55.0007 -72895.7356 -397.0301 0.0000 0.0000 0.0000 -57102.1222 0.0000 -57102.1222 -57102.1222 0.0000 -2754.4329 -1483.1081 329585.6008 -2754.4329 -1483.1081 PRESSURE: 100 -3293.07 -234.342 -312.314 -234.342 -2783.2 323.888 -312.314 323.888 -2097.6 GPRESSURE: 100 -1981.66 -245.601 -373.363 -296.769 -1706.96 358.066 -373.545 342.347 -961.531 Info: Benchmark time: 128 CPUs 0.0105569 s/step 0.122186 days/ns 3387.27 MB memory TIMING: 100 CPU: 1.48897, 0.0125591/step Wall: 1.48897, 0.0125591/step, 0.0136056 hours remaining, 3387.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 2751.9035 6577.2533 6625.8747 56.0327 -72977.6879 -462.8447 0.0000 0.0000 0.0000 -57429.4684 0.0000 -57429.4684 -57429.4684 0.0000 -2724.6260 -1550.0491 329585.6008 -2724.6260 -1550.0491 PRESSURE: 101 -3217.01 -377.492 -298.676 -377.492 -2491.41 242.108 -298.676 242.108 -2209.78 GPRESSURE: 101 -1957.19 -403.71 -315.664 -565.003 -1360.02 350.966 -314.074 257.173 -1132.82 ENERGY: 101 2892.7373 6487.0486 6623.0424 70.2702 -73141.5417 -380.5940 0.0000 0.0000 0.0000 -57449.0372 0.0000 -57449.0372 -57449.0372 0.0000 -2639.3981 -1483.3445 329585.6008 -2639.3981 -1483.3445 PRESSURE: 102 9145.76 -29640 4409.44 -29640 65096.7 -11103.5 4409.44 -11103.5 -848.545 GPRESSURE: 102 27415.6 -45202.6 2954.92 -68608.1 102955 -7098.71 10901.5 -17041.1 -69.5983 ENERGY: 102 4226.9871 6961.5686 6643.1187 157.1294 -73469.2557 32433.9422 0.0000 0.0000 0.0000 -23046.5098 0.0000 -23046.5098 -23046.5098 0.0000 24464.6484 43433.6648 329585.6008 24464.6484 43433.6648 LINE MINIMIZER BRACKET: DX 0.000358166 0.000716332 DU -19.5688 34402.5 DUDX -1.28112e+06 1.45152e+06 2.09563e+08 PRESSURE: 103 -3251.13 -282.909 -309.39 -282.909 -2684.9 300.991 -309.39 300.991 -2147.17 GPRESSURE: 103 -2003.93 -287.695 -347.376 -376.755 -1635.19 369.227 -358.005 326.044 -1058.65 ENERGY: 103 2785.1119 6502.3491 6623.0005 61.1970 -73062.6455 -467.2970 0.0000 0.0000 0.0000 -57558.2840 0.0000 -57558.2840 -57558.2840 0.0000 -2694.4000 -1565.9211 329585.6008 -2694.4000 -1565.9211 LINE MINIMIZER BRACKET: DX 0.000185579 0.000172587 DU -128.816 109.247 DUDX -1.28112e+06 -72657.8 1.45152e+06 PRESSURE: 104 -3247.89 -289.165 -308.917 -289.165 -2672.08 297.343 -308.917 297.343 -2152.85 GPRESSURE: 104 -2003.18 -294.317 -344.749 -388.057 -1620.19 369.046 -355.527 322.456 -1066.86 ENERGY: 104 2792.4740 6498.4662 6622.8925 61.9110 -73070.5055 -463.6555 0.0000 0.0000 0.0000 -57558.4173 0.0000 -57558.4173 -57558.4173 0.0000 -2690.9431 -1563.4107 329585.6008 -2690.9431 -1563.4107 LINE MINIMIZER BRACKET: DX 1.72587e-05 0.000155328 DU -0.133372 109.38 DUDX -72657.8 53785.9 1.45152e+06 PRESSURE: 105 -3249.31 -286.389 -309.167 -286.389 -2677.81 298.989 -309.167 298.989 -2150.35 GPRESSURE: 105 -2003.59 -291.35 -345.941 -383.001 -1626.99 369.165 -356.678 324.094 -1063.29 ENERGY: 105 2789.1641 6500.0993 6622.9365 61.5938 -73067.0748 -465.3521 0.0000 0.0000 0.0000 -57558.6332 0.0000 -57558.6332 -57558.6332 0.0000 -2692.4899 -1564.6246 329585.6008 -2692.4899 -1564.6246 LINE MINIMIZER BRACKET: DX 9.71341e-06 7.54525e-06 DU -0.349254 0.215882 DUDX -72657.8 -1953.12 53785.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.77941e+06 TO 2779.41 PRESSURE: 106 -2461.75 -397.351 -235.722 -397.351 -1806.4 166.993 -235.722 166.993 -1635.67 GPRESSURE: 106 -1879.49 -432.035 -216.82 -598.331 -1320.08 239.026 -217.427 189.232 -1237.62 ENERGY: 106 2480.4953 6183.4926 6611.8749 62.5626 -73019.1356 -477.8907 0.0000 0.0000 0.0000 -58158.6009 0.0000 -58158.6009 -58158.6009 0.0000 -1967.9430 -1479.0659 329585.6008 -1967.9430 -1479.0659 PRESSURE: 107 -1607.28 -808.257 -107.501 -808.257 -166.538 -26.355 -107.501 -26.355 -1119.29 GPRESSURE: 107 -1360.83 -1054.57 -52.2397 -1535.08 373.223 126.692 105.321 -46.3539 -1302.28 ENERGY: 107 2372.8222 6013.8896 6607.1772 74.5614 -72970.9371 7.9404 0.0000 0.0000 0.0000 -57894.5463 0.0000 -57894.5463 -57894.5463 0.0000 -964.3689 -763.2935 329585.6008 -964.3689 -763.2935 LINE MINIMIZER BRACKET: DX 0.000389766 0.000389766 DU -599.968 264.055 DUDX -2.77941e+06 -644334 2.45408e+06 PRESSURE: 108 -2268.16 -452.441 -212.927 -452.441 -1521.93 130.394 -212.927 130.394 -1511.64 GPRESSURE: 108 -1811.38 -510.298 -182.242 -717.277 -1111.71 212.235 -166.722 147.24 -1264.7 ENERGY: 108 2435.4852 6129.1919 6610.1468 64.5454 -73007.4365 -426.9070 0.0000 0.0000 0.0000 -58194.9741 0.0000 -58194.9741 -58194.9741 0.0000 -1767.2420 -1395.9308 329585.6008 -1767.2420 -1395.9308 LINE MINIMIZER BRACKET: DX 9.49989e-05 0.000294767 DU -36.3732 300.428 DUDX -644334 -107248 2.45408e+06 PRESSURE: 109 -2207.1 -473.499 -205.07 -473.499 -1423.51 118.053 -205.07 118.053 -1473.1 GPRESSURE: 109 -1785.06 -540.95 -170.979 -763.601 -1028.85 203.903 -148.463 132.682 -1271.79 ENERGY: 109 2423.9522 6114.1225 6609.7040 65.2928 -73003.7613 -404.6988 0.0000 0.0000 0.0000 -58195.3887 0.0000 -58195.3887 -58195.3887 0.0000 -1701.2343 -1361.8992 329585.6008 -1701.2343 -1361.8992 LINE MINIMIZER BRACKET: DX 2.94767e-05 0.000265291 DU -0.414519 300.842 DUDX -107248 78254.8 2.45408e+06 PRESSURE: 110 -2233.07 -464.306 -208.463 -464.306 -1465.92 123.364 -208.463 123.364 -1489.46 GPRESSURE: 110 -1796.58 -527.528 -175.8 -743.333 -1065.2 207.453 -156.383 138.966 -1268.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2428.6991 6120.4079 6609.8860 64.9685 -73005.3380 -414.5238 0.0000 0.0000 0.0000 -58195.9004 0.0000 -58195.9004 -58195.9004 0.0000 -1729.4838 -1376.8873 329585.6008 -1729.4838 -1376.8873 LINE MINIMIZER BRACKET: DX 1.69835e-05 1.24933e-05 DU -0.926236 0.511717 DUDX -107248 -1640.52 78254.8 LINE MINIMIZER REDUCING GRADIENT FROM 7.86094e+06 TO 7860.94 PRESSURE: 111 -1861.48 -273.262 -219.411 -273.262 -1530.34 233.447 -219.411 233.447 -1189.61 GPRESSURE: 111 -2011 -177.847 -151.428 -239.768 -1798.67 284.339 -226.372 330.173 -1385.51 ENERGY: 111 2304.0940 5954.4905 6602.2068 65.3524 -72993.5485 -696.3786 0.0000 0.0000 0.0000 -58763.7835 0.0000 -58763.7835 -58763.7835 0.0000 -1527.1412 -1731.7254 329585.6008 -1527.1412 -1731.7254 PRESSURE: 112 -1449.12 -256.317 -184.103 -256.317 -1172.39 246.425 -184.103 246.425 -883.384 GPRESSURE: 112 -1995.98 -117.526 -87.1495 -181.895 -1768.57 297.237 -178.78 367.786 -1454.27 ENERGY: 112 2312.1513 5875.1286 6597.7064 68.3947 -72982.0416 -694.6821 0.0000 0.0000 0.0000 -58823.3426 0.0000 -58823.3426 -58823.3426 0.0000 -1168.2979 -1739.6041 329585.6008 -1168.2979 -1739.6041 PRESSURE: 113 -733.797 -183.285 -117.715 -183.285 -262.501 354.102 -117.715 354.102 -349.275 GPRESSURE: 113 -1829.76 74.6301 20.9578 39.0674 -1114.65 461.399 -110.035 590.807 -1520.28 ENERGY: 113 2642.1943 6001.9632 6601.7590 76.3689 -72959.2509 -396.5562 0.0000 0.0000 0.0000 -58033.5216 0.0000 -58033.5216 -58033.5216 0.0000 -448.5243 -1488.2337 329585.6008 -448.5243 -1488.2337 LINE MINIMIZER BRACKET: DX 0.000172592 0.000345183 DU -59.5591 789.821 DUDX -1.28587e+06 523733 4.31948e+06 PRESSURE: 114 -1569.22 -262.034 -194.572 -262.034 -1285.27 241.139 -194.572 241.139 -972.918 GPRESSURE: 114 -2005.51 -135.529 -106.37 -199.025 -1794.79 289.783 -192.316 354.148 -1435.38 ENERGY: 114 2297.2468 5889.7497 6598.4993 67.3147 -72985.4876 -704.7688 0.0000 0.0000 0.0000 -58837.4460 0.0000 -58837.4460 -58837.4460 0.0000 -1275.8016 -1745.2255 329585.6008 -1275.8016 -1745.2255 LINE MINIMIZER BRACKET: DX 0.000120572 5.20199e-05 DU -73.6625 14.1034 DUDX -1.28587e+06 16268.9 523733 PRESSURE: 115 -1597.64 -263.132 -197.059 -263.132 -1310.93 240.168 -197.059 240.168 -994.026 GPRESSURE: 115 -2007.21 -139.514 -110.916 -202.69 -1798.92 288.602 -195.564 351.417 -1430.78 ENERGY: 115 2295.2478 5894.2912 6598.7669 67.0799 -72986.2880 -706.0127 0.0000 0.0000 0.0000 -58836.9149 0.0000 -58836.9149 -58836.9149 0.0000 -1300.8662 -1745.6385 329585.6008 -1300.8662 -1745.6385 LINE MINIMIZER BRACKET: DX 1.20572e-05 5.20199e-05 DU -0.531118 14.1034 DUDX -104039 16268.9 523733 PRESSURE: 116 -1573.04 -262.191 -194.898 -262.191 -1288.73 241.006 -194.898 241.006 -975.751 GPRESSURE: 116 -2005.75 -136.074 -106.973 -199.528 -1795.38 289.616 -192.742 353.775 -1434.76 ENERGY: 116 2296.9443 5890.3369 6598.5336 67.2826 -72985.5922 -704.9608 0.0000 0.0000 0.0000 -58837.4556 0.0000 -58837.4556 -58837.4556 0.0000 -1279.1749 -1745.2974 329585.6008 -1279.1749 -1745.2974 LINE MINIMIZER BRACKET: DX 1.04312e-05 1.626e-06 DU -0.540698 0.00957988 DUDX -104039 110.911 16268.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.6226e+06 TO 2622.6 PRESSURE: 117 -1730.72 -282.996 -169.197 -282.996 -1654.95 208.047 -169.197 208.047 -1119.68 GPRESSURE: 117 -2113.7 -178.75 -120.565 -269.184 -2190.99 218.895 -220.749 259.762 -1508.6 ENERGY: 117 2190.2867 5787.7650 6590.0193 56.5773 -73125.7761 -859.2181 0.0000 0.0000 0.0000 -59360.3459 0.0000 -59360.3459 -59360.3459 0.0000 -1501.7844 -1937.7669 329585.6008 -1501.7844 -1937.7669 PRESSURE: 118 -1906.2 -286.276 -142.608 -286.276 -1917.52 224.398 -142.608 224.398 -1256.68 GPRESSURE: 118 -2206.22 -191.026 -133.467 -280.512 -2353.09 213.378 -227.804 257.869 -1546.46 ENERGY: 118 2160.4763 5725.3800 6583.6484 48.1172 -73265.9645 -932.4087 0.0000 0.0000 0.0000 -59680.7512 0.0000 -59680.7512 -59680.7512 0.0000 -1693.4644 -2035.2574 329585.6008 -1693.4644 -2035.2574 PRESSURE: 119 -2322.82 -278.576 -103.517 -278.576 -2437.58 281.99 -103.517 281.99 -1585.12 GPRESSURE: 119 -2369.52 -191.28 -170.756 -278.621 -2539.79 235.541 -251.691 288.029 -1592.13 ENERGY: 119 2335.5889 5717.7000 6578.0534 37.8811 -73546.2109 -989.3507 0.0000 0.0000 0.0000 -59866.3382 0.0000 -59866.3382 -59866.3382 0.0000 -2115.1713 -2167.1465 329585.6008 -2115.1713 -2167.1465 PRESSURE: 120 -3289.71 -478.298 -79.2681 -478.298 -3115.9 428.705 -79.2681 428.705 -2445.82 GPRESSURE: 120 -2405.86 -580.116 -186.119 -649.797 -1619.38 164.928 -313.052 341.892 -1491.88 Info: Benchmark time: 128 CPUs 0.0106347 s/step 0.123087 days/ns 3387.27 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 3653.6301 6113.7460 6594.8164 44.8211 -74106.2489 -551.4242 0.0000 0.0000 0.0000 -58250.6594 0.0000 -58250.6594 -58250.6594 0.0000 -2950.4766 -1839.0403 329585.6008 -2950.4766 -1839.0403 LINE MINIMIZER BRACKET: DX 0.000523109 0.00104622 DU -185.587 1615.68 DUDX -920750 205329 3.71841e+06 PRESSURE: 121 -2239.8 -280.605 -109.013 -280.605 -2339.63 269.571 -109.013 269.571 -1518.67 GPRESSURE: 121 -2341.62 -192.524 -162.883 -279.726 -2514.4 229.317 -245.854 280.463 -1586.34 ENERGY: 121 2279.7786 5707.8101 6578.2811 39.0845 -73494.8796 -986.2667 0.0000 0.0000 0.0000 -59876.1920 0.0000 -59876.1920 -59876.1920 0.0000 -2032.6980 -2147.4514 329585.6008 -2032.6980 -2147.4514 LINE MINIMIZER BRACKET: DX 0.000427226 9.58831e-05 DU -195.441 9.85374 DUDX -920750 188.604 205329 LINE MINIMIZER REDUCING GRADIENT FROM 1.51299e+06 TO 1512.99 PRESSURE: 122 -2723.11 -284.28 -159.124 -284.28 -2910.49 272.245 -159.124 272.245 -2092.19 GPRESSURE: 122 -2486.77 -223.479 -212.367 -287.508 -2719.63 223.808 -281.587 270.166 -1801.42 ENERGY: 122 2249.6987 5564.2422 6563.9570 39.2232 -73773.5575 -1088.4955 0.0000 0.0000 0.0000 -60444.9319 0.0000 -60444.9319 -60444.9319 0.0000 -2575.2647 -2335.9385 329585.6008 -2575.2647 -2335.9385 PRESSURE: 123 -3262.96 -280.025 -227.365 -280.025 -3508.22 290.832 -227.365 290.832 -2720.8 GPRESSURE: 123 -2620.35 -241.079 -276.749 -285.204 -2885.8 235.718 -335.41 276.76 -2011.7 ENERGY: 123 2436.8695 5521.1408 6552.8552 44.6277 -74052.4453 -1142.8643 0.0000 0.0000 0.0000 -60639.8164 0.0000 -60639.8164 -60639.8164 0.0000 -3163.9934 -2505.9529 329585.6008 -3163.9934 -2505.9529 PRESSURE: 124 -4517.99 -266.462 -420.33 -266.462 -4773.13 352.556 -420.33 352.556 -4125 GPRESSURE: 124 -2866.84 -269.233 -447.098 -286.2 -3067.65 271.219 -501.324 310.578 -2391.41 ENERGY: 124 3468.1741 5747.7210 6541.6787 78.6377 -74611.1360 -1097.2218 0.0000 0.0000 0.0000 -59872.1463 0.0000 -59872.1463 -59872.1463 0.0000 -4472.0386 -2775.3019 329585.6008 -4472.0386 -2775.3019 LINE MINIMIZER BRACKET: DX 0.000512457 0.00102491 DU -194.885 767.67 DUDX -746095 -12462.7 1.53934e+06 PRESSURE: 125 -3378.02 -278.614 -243.281 -278.614 -3631.41 296.05 -243.281 296.05 -2853.24 GPRESSURE: 125 -2646.25 -243.659 -291.376 -284.257 -2914.72 239.519 -348.428 279.6 -2053.34 ENERGY: 125 2500.4239 5525.0211 6551.0454 46.5104 -74108.3131 -1148.2090 0.0000 0.0000 0.0000 -60633.5213 0.0000 -60633.5213 -60633.5213 0.0000 -3287.5551 -2538.1015 329585.6008 -3287.5551 -2538.1015 LINE MINIMIZER BRACKET: DX 0.000512457 0.000102491 DU -194.885 6.29511 DUDX -746095 -12462.7 136314 PRESSURE: 126 -3274.32 -279.888 -228.92 -279.888 -3520.47 291.327 -228.92 291.327 -2733.93 GPRESSURE: 126 -2622.91 -241.344 -278.184 -285.109 -2888.75 236.076 -336.675 277.019 -2015.86 ENERGY: 126 2442.8326 5521.3395 6552.6678 44.8028 -74058.0107 -1143.4835 0.0000 0.0000 0.0000 -60639.8516 0.0000 -60639.8516 -60639.8516 0.0000 -3176.2404 -2509.1744 329585.6008 -3176.2404 -2509.1744 LINE MINIMIZER BRACKET: DX 1.02491e-05 9.22423e-05 DU -0.0352333 6.33035 DUDX -12462.7 2375.89 136314 PRESSURE: 127 -3271.99 -279.911 -228.6 -279.911 -3517.96 291.226 -228.6 291.226 -2731.24 GPRESSURE: 127 -2622.38 -241.285 -277.888 -285.123 -2888.14 236.002 -336.414 276.965 -2015.01 ENERGY: 127 2441.6070 5521.2955 6552.7060 44.7668 -74056.8671 -1143.3585 0.0000 0.0000 0.0000 -60639.8505 0.0000 -60639.8505 -60639.8505 0.0000 -3173.7288 -2508.5090 329585.6008 -3173.7288 -2508.5090 LINE MINIMIZER BRACKET: DX 2.09431e-06 9.22423e-05 DU -0.00117031 6.33035 DUDX -656.823 2375.89 136314 LINE MINIMIZER REDUCING GRADIENT FROM 1.70682e+06 TO 1706.82 PRESSURE: 128 -3369.72 -312.014 -176.391 -312.014 -3633.32 216.505 -176.391 216.505 -2721.19 GPRESSURE: 128 -2739.48 -279.453 -206.908 -309.398 -3020.84 176.077 -256.844 209.987 -2005.17 ENERGY: 128 2334.8806 5344.6942 6538.9144 38.2580 -74218.3908 -1203.2179 0.0000 0.0000 0.0000 -61164.8615 0.0000 -61164.8615 -61164.8615 0.0000 -3241.4098 -2588.4990 329585.6008 -3241.4098 -2588.4990 PRESSURE: 129 -3519.21 -336.488 -140.496 -336.488 -3773.42 147.459 -140.496 147.459 -2750.97 GPRESSURE: 129 -2853.2 -310.241 -150.563 -324.77 -3120.09 114.759 -202.121 143.106 -1963.21 ENERGY: 129 2381.9442 5241.1283 6530.2156 34.8295 -74379.7590 -1218.2521 0.0000 0.0000 0.0000 -61409.8934 0.0000 -61409.8934 -61409.8934 0.0000 -3347.8656 -2645.5008 329585.6008 -3347.8656 -2645.5008 PRESSURE: 130 -3936.27 -401.731 -28.4152 -401.731 -3965.09 -149.056 -28.4152 -149.056 -2408.32 GPRESSURE: 130 -3076.77 -418.372 240.925 -240.554 -2976.36 -825.613 -276.601 -305.66 -263.902 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2872.0850 5243.2655 6530.3241 37.6550 -74701.5345 -837.0006 0.0000 0.0000 0.0000 -60855.2055 0.0000 -60855.2055 -60855.2055 0.0000 -3436.5599 -2105.6766 329585.6008 -3436.5599 -2105.6766 LINE MINIMIZER BRACKET: DX 0.000400804 0.000801609 DU -245.032 554.688 DUDX -961568 -255728 2.34344e+06 PRESSURE: 131 -3568.08 -341.847 -132.738 -341.847 -3814.08 128.952 -132.738 128.952 -2759.67 GPRESSURE: 131 -2883.22 -317.635 -136.108 -326.761 -3139.08 93.7503 -191.98 122.93 -1933.72 ENERGY: 131 2419.3545 5225.3892 6528.9612 34.4358 -74423.2671 -1211.7023 0.0000 0.0000 0.0000 -61426.8287 0.0000 -61426.8287 -61426.8287 0.0000 -3380.6080 -2652.0099 329585.6008 -3380.6080 -2652.0099 LINE MINIMIZER BRACKET: DX 0.000108154 0.000693455 DU -16.9353 571.623 DUDX -255728 -56014.1 2.34344e+06 PRESSURE: 132 -3601.13 -345.091 -127.963 -345.091 -3840.32 116.739 -127.963 116.739 -2763.61 GPRESSURE: 132 -2902.21 -322.318 -126.38 -327.37 -3148.85 77.5249 -186.743 108.74 -1906.63 ENERGY: 132 2448.5571 5217.9597 6528.4156 34.3051 -74451.1386 -1204.2247 0.0000 0.0000 0.0000 -61426.1257 0.0000 -61426.1257 -61426.1257 0.0000 -3401.6869 -2652.5629 329585.6008 -3401.6869 -2652.5629 LINE MINIMIZER BRACKET: DX 0.000108154 6.93455e-05 DU -16.9353 0.703024 DUDX -255728 -56014.1 76785.7 PRESSURE: 133 -3581.9 -343.242 -130.687 -343.242 -3825.16 123.84 -130.687 123.84 -2761.52 GPRESSURE: 133 -2891.28 -319.624 -132.038 -327.097 -3143.44 87.2257 -189.614 117.083 -1923.15 ENERGY: 133 2431.2290 5221.9915 6528.7058 34.3687 -74435.0482 -1208.8809 0.0000 0.0000 0.0000 -61427.6341 0.0000 -61427.6341 -61427.6341 0.0000 -3389.5267 -2652.6240 329585.6008 -3389.5267 -2652.6240 LINE MINIMIZER BRACKET: DX 2.93591e-05 3.99864e-05 DU -0.805392 1.50842 DUDX -56014.1 -349.59 76785.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.51494e+06 TO 1514.94 PRESSURE: 134 -3350.19 -337.214 -108.398 -337.214 -3581.37 102.06 -108.398 102.06 -2468.61 GPRESSURE: 134 -3014.27 -326.838 -95.594 -317.208 -3236.39 40.219 -178.417 91.8644 -1900.02 ENERGY: 134 2264.5242 5061.8133 6522.0003 31.7922 -74479.9043 -1215.7423 0.0000 0.0000 0.0000 -61815.5167 0.0000 -61815.5167 -61815.5167 0.0000 -3133.3921 -2716.8932 329585.6008 -3133.3921 -2716.8932 PRESSURE: 135 -3151.59 -335.97 -78.0946 -335.97 -3366.77 83.4254 -78.0946 83.4254 -2162.57 GPRESSURE: 135 -3116.58 -347.074 -15.4357 -303.399 -3293.7 -51.9818 -170.272 59.1852 -1728.45 ENERGY: 135 2198.4319 4983.9676 6517.2408 30.7392 -74524.8840 -1157.8194 0.0000 0.0000 0.0000 -61952.3239 0.0000 -61952.3239 -61952.3239 0.0000 -2893.6428 -2712.9127 329585.6008 -2893.6428 -2712.9127 PRESSURE: 136 -2757.86 -383.603 112.328 -383.603 -2868.52 -77.1352 112.328 -77.1352 -1209.4 GPRESSURE: 136 -3178.02 -506.226 796.615 -181.492 -3075.33 -917.44 -218.732 -248.893 202.939 ENERGY: 136 2424.2342 5081.2880 6513.8960 42.7212 -74614.9986 -624.7222 0.0000 0.0000 0.0000 -61177.5814 0.0000 -61177.5814 -61177.5814 0.0000 -2278.5906 -2016.8053 329585.6008 -2278.5906 -2016.8053 LINE MINIMIZER BRACKET: DX 0.000396229 0.000792458 DU -136.807 774.743 DUDX -679817 12460.3 2.24663e+06 PRESSURE: 137 -3170.15 -335.654 -81.8498 -335.654 -3387.4 85.7016 -81.8498 85.7016 -2194.89 GPRESSURE: 137 -3107.45 -344.105 -26.9348 -305.141 -3290.3 -38.6597 -170.758 63.6551 -1756.27 ENERGY: 137 2200.1557 4987.8837 6517.6334 30.7370 -74520.3359 -1167.3297 0.0000 0.0000 0.0000 -61951.2558 0.0000 -61951.2558 -61951.2558 0.0000 -2917.4799 -2718.0045 329585.6008 -2917.4799 -2718.0045 LINE MINIMIZER BRACKET: DX 3.96229e-05 0.000792458 DU -1.06802 774.743 DUDX -63541.2 12460.3 2.24663e+06 PRESSURE: 138 -3154.52 -335.913 -78.7013 -335.913 -3370.02 83.7985 -78.7013 83.7985 -2167.73 GPRESSURE: 138 -3115.17 -346.589 -17.3232 -303.684 -3293.2 -49.7892 -170.341 59.9207 -1733.06 ENERGY: 138 2198.6290 4984.5292 6517.3015 30.7369 -74524.1686 -1159.3874 0.0000 0.0000 0.0000 -61952.3595 0.0000 -61952.3595 -61952.3595 0.0000 -2897.4219 -2713.8127 329585.6008 -2897.4219 -2713.8127 LINE MINIMIZER BRACKET: DX 3.33599e-05 6.26301e-06 DU -1.10366 0.0356313 DUDX -63541.2 324.805 12460.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.04944e+06 TO 3049.44 PRESSURE: 139 -2989.57 -302.86 -87.8392 -302.86 -3248.67 129.265 -87.8392 129.265 -2201.25 GPRESSURE: 139 -3210.33 -336.35 -43.1407 -285.901 -3443.86 79.1532 -144.221 137.636 -2199.34 ENERGY: 139 2140.9504 4966.9052 6511.4434 38.7818 -74627.3989 -1235.2155 0.0000 0.0000 0.0000 -62204.5336 0.0000 -62204.5336 -62204.5336 0.0000 -2813.1637 -2951.1773 329585.6008 -2813.1637 -2951.1773 PRESSURE: 140 -2856.82 -254.681 -101.705 -254.681 -3152.52 151.879 -101.705 151.879 -2264.11 GPRESSURE: 140 -3225.13 -313.507 -54.2426 -216 -3511.31 131.692 -142.344 172.577 -2528.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2221.9930 5075.1108 6515.6665 115.3313 -74730.1626 -1206.7287 0.0000 0.0000 0.0000 -62008.7898 0.0000 -62008.7898 -62008.7898 0.0000 -2757.8176 -3088.4648 329585.6008 -2757.8176 -3088.4648 LINE MINIMIZER BRACKET: DX 0.000327357 0.000327357 DU -252.174 195.744 DUDX -3.04944e+06 -120390 1.23545e+06 PRESSURE: 141 -2975.87 -299.159 -88.5421 -299.159 -3238.04 132.607 -88.5421 132.607 -2205.26 GPRESSURE: 141 -3217.02 -335.14 -44.6486 -282.057 -3454.49 86.893 -142.44 143.026 -2236.36 ENERGY: 141 2142.6007 4973.0094 6511.5656 41.4773 -74637.7008 -1237.1472 0.0000 0.0000 0.0000 -62206.1950 0.0000 -62206.1950 -62206.1950 0.0000 -2806.3877 -2969.2901 329585.6008 -2806.3877 -2969.2901 LINE MINIMIZER BRACKET: DX 3.27357e-05 0.000294622 DU -1.66147 197.405 DUDX -120390 20173 1.23545e+06 PRESSURE: 142 -2977.81 -299.698 -88.4543 -299.698 -3239.54 132.146 -88.4543 132.146 -2204.67 GPRESSURE: 142 -3216.13 -335.322 -44.4569 -282.637 -3453.03 85.8358 -142.696 142.285 -2231.18 ENERGY: 142 2142.2816 4972.0623 6511.5347 41.0510 -74636.2416 -1236.9342 0.0000 0.0000 0.0000 -62206.2462 0.0000 -62206.2462 -62206.2462 0.0000 -2807.3384 -2966.7808 329585.6008 -2807.3384 -2966.7808 LINE MINIMIZER BRACKET: DX 2.80804e-05 4.65533e-06 DU -1.71266 0.0511876 DUDX -120390 -125.555 20173 LINE MINIMIZER REDUCING GRADIENT FROM 1.84036e+06 TO 1840.36 PRESSURE: 143 -3070.03 -296.594 -92.0284 -296.594 -3330.46 122.164 -92.0284 122.164 -2323.54 GPRESSURE: 143 -3265.98 -331.65 -69.2598 -288.428 -3516.88 93.4571 -133.416 126.008 -2369.61 ENERGY: 143 2096.1083 4939.0223 6507.2077 43.4252 -74742.5064 -1286.9636 0.0000 0.0000 0.0000 -62443.7066 0.0000 -62443.7066 -62443.7066 0.0000 -2908.0122 -3050.8224 329585.6008 -2908.0122 -3050.8224 PRESSURE: 144 -3170.85 -298.889 -94.8206 -298.889 -3424.53 115.026 -94.8206 115.026 -2445.55 GPRESSURE: 144 -3307.8 -333.996 -83.8862 -295.799 -3565.05 89.0051 -127.046 109.7 -2472.52 ENERGY: 144 2093.0429 4923.6741 6504.6168 48.7680 -74848.6341 -1316.9349 0.0000 0.0000 0.0000 -62595.4672 0.0000 -62595.4672 -62595.4672 0.0000 -3013.6400 -3115.1221 329585.6008 -3013.6400 -3115.1221 PRESSURE: 145 -3400.76 -310.856 -103.111 -310.856 -3644.44 109.693 -103.111 109.693 -2723.64 GPRESSURE: 145 -3366.42 -345.28 -104.535 -311.84 -3640.52 76.3747 -119.244 83.2482 -2648.5 ENERGY: 145 2215.6479 4945.9873 6502.0678 76.5768 -75060.8393 -1335.6358 0.0000 0.0000 0.0000 -62656.1953 0.0000 -62656.1953 -62656.1953 0.0000 -3256.2816 -3218.4788 329585.6008 -3256.2816 -3218.4788 PRESSURE: 146 -3983.88 -341.6 -141.373 -341.6 -4249.24 119.33 -141.373 119.33 -3422.8 GPRESSURE: 146 -3394.88 -373.574 -151.27 -336.6 -3749.15 64.5111 -124.427 40.638 -2963.75 ENERGY: 146 2971.9626 5208.5216 6493.0336 152.6553 -75484.3066 -1230.4347 0.0000 0.0000 0.0000 -61888.5681 0.0000 -61888.5681 -61888.5681 0.0000 -3885.3077 -3369.2561 329585.6008 -3885.3077 -3369.2561 LINE MINIMIZER BRACKET: DX 0.000405143 0.000810287 DU -60.728 767.627 DUDX -547418 247533 1.64217e+06 PRESSURE: 147 -3325.14 -306.281 -99.4724 -306.281 -3570.55 110.362 -99.4724 110.362 -2631.24 GPRESSURE: 147 -3351.94 -341.143 -98.24 -306.675 -3619.03 80.1141 -120.526 90.7765 -2595.2 ENERGY: 147 2159.1084 4931.5229 6502.3647 64.7873 -74994.7899 -1334.9837 0.0000 0.0000 0.0000 -62671.9904 0.0000 -62671.9904 -62671.9904 0.0000 -3175.6459 -3188.7215 329585.6008 -3175.6459 -3188.7215 LINE MINIMIZER BRACKET: DX 0.000278973 0.00012617 DU -76.5232 15.7952 DUDX -547418 1993.87 247533 PRESSURE: 148 -3308.84 -305.387 -98.8719 -305.387 -3554.91 110.572 -98.8719 110.572 -2611.56 GPRESSURE: 148 -3348.2 -340.314 -96.9148 -305.576 -3614.07 80.9395 -121.037 92.4575 -2583.38 ENERGY: 148 2148.8458 4929.2378 6502.4789 62.5816 -74980.1657 -1334.2330 0.0000 0.0000 0.0000 -62671.2546 0.0000 -62671.2546 -62671.2546 0.0000 -3158.4391 -3181.8821 329585.6008 -3158.4391 -3181.8821 LINE MINIMIZER BRACKET: DX 2.78973e-05 0.00012617 DU -0.735851 15.7952 DUDX -53186.9 1993.87 247533 PRESSURE: 149 -3323.51 -306.182 -99.4152 -306.182 -3568.98 110.378 -99.4152 110.378 -2629.27 GPRESSURE: 149 -3351.57 -341.051 -98.1128 -306.556 -3618.54 80.1935 -120.58 90.9409 -2594.03 ENERGY: 149 2158.0456 4931.2795 6502.3750 64.5601 -74993.3339 -1334.9187 0.0000 0.0000 0.0000 -62671.9924 0.0000 -62671.9924 -62671.9924 0.0000 -3173.9224 -3188.0492 329585.6008 -3173.9224 -3188.0492 LINE MINIMIZER BRACKET: DX 2.51076e-05 2.78973e-06 DU -0.737845 0.00199386 DUDX -53186.9 -3511.9 1993.87 LINE MINIMIZER REDUCING GRADIENT FROM 1.40344e+06 TO 1403.44 PRESSURE: 150 -3640.99 -326.211 -128.719 -326.211 -3911.41 108.652 -128.719 108.652 -2925.17 GPRESSURE: 150 -3443.09 -356.434 -136.741 -329.572 -3736.86 80.5349 -144.943 71.5371 -2730.46 TIMING: 150 CPU: 2.01123, 0.0104451/step Wall: 2.01122, 0.0104451/step, 0.0111704 hours remaining, 3387.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 2203.3003 4828.1028 6486.5993 34.6695 -75229.3726 -1388.8042 0.0000 0.0000 0.0000 -63065.5049 0.0000 -63065.5049 -63065.5049 0.0000 -3492.5204 -3303.4721 329585.6008 -3492.5204 -3303.4721 PRESSURE: 151 -3984.83 -332.923 -169.636 -332.923 -4272.65 103.612 -169.636 103.612 -3277.87 GPRESSURE: 151 -3508.42 -359.944 -179.663 -330.937 -3826.65 83.662 -183.156 46.4081 -2852.32 ENERGY: 151 2360.0640 4816.6677 6477.7362 31.4026 -75465.9668 -1402.0127 0.0000 0.0000 0.0000 -63182.1090 0.0000 -63182.1090 -63182.1090 0.0000 -3845.1181 -3395.7955 329585.6008 -3845.1181 -3395.7955 PRESSURE: 152 -4757.1 -299.162 -299.287 -299.162 -5064.29 60.7847 -299.287 60.7847 -4145.41 GPRESSURE: 152 -3580.81 -315.007 -293.256 -271.77 -3935.39 84.9932 -310.913 -5.19534 -3094.97 ENERGY: 152 2965.7318 5061.2171 6466.8667 44.2981 -75940.3271 -1313.7637 0.0000 0.0000 0.0000 -62715.9771 0.0000 -62715.9771 -62715.9771 0.0000 -4655.5999 -3537.0557 329585.6008 -4655.5999 -3537.0557 LINE MINIMIZER BRACKET: DX 0.000398945 0.00079789 DU -116.604 466.132 DUDX -615771 21055.5 1.08229e+06 PRESSURE: 153 -3949.06 -332.774 -164.959 -332.774 -4235.47 104.366 -164.959 104.366 -3239.96 GPRESSURE: 153 -3502.68 -360.045 -175.015 -331.548 -3818.69 83.3236 -178.733 49.195 -2840.19 ENERGY: 153 2339.7049 4813.4046 6478.4026 31.3218 -75442.3146 -1402.2611 0.0000 0.0000 0.0000 -63181.7418 0.0000 -63181.7418 -63181.7418 0.0000 -3808.1626 -3387.1894 329585.6008 -3808.1626 -3387.1894 LINE MINIMIZER BRACKET: DX 3.98945e-05 0.00079789 DU -0.367247 466.132 DUDX -40221.6 21055.5 1.08229e+06 PRESSURE: 154 -3972.34 -332.893 -167.989 -332.893 -4259.68 103.865 -167.989 103.865 -3264.65 GPRESSURE: 154 -3506.44 -359.999 -178.032 -331.176 -3823.9 83.5274 -181.596 47.3676 -2848.13 ENERGY: 154 2352.8678 4815.4195 6477.9633 31.3668 -75457.7420 -1402.1382 0.0000 0.0000 0.0000 -63182.2628 0.0000 -63182.2628 -63182.2628 0.0000 -3832.2228 -3392.8209 329585.6008 -3832.2228 -3392.8209 LINE MINIMIZER BRACKET: DX 2.60153e-05 1.38792e-05 DU -0.521041 0.153794 DUDX -40221.6 -227.818 21055.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.29652e+06 TO 1296.52 PRESSURE: 155 -4006.27 -313.608 -194.164 -313.608 -4339.25 81.3551 -194.164 81.3551 -3412.03 GPRESSURE: 155 -3520.75 -342.646 -201.944 -302.559 -3878.26 77.608 -199.804 27.5818 -2972.81 ENERGY: 155 2290.1793 4742.6003 6468.8000 36.0718 -75604.9155 -1421.4645 0.0000 0.0000 0.0000 -63488.7287 0.0000 -63488.7287 -63488.7287 0.0000 -3919.1811 -3457.2718 329585.6008 -3919.1811 -3457.2718 PRESSURE: 156 -4056.07 -281.795 -218.165 -281.795 -4457.42 41.3773 -218.165 41.3773 -3566.01 GPRESSURE: 156 -3510.82 -314.489 -218.39 -257.077 -3927.38 56.1168 -214.84 -12.9467 -3052.48 ENERGY: 156 2362.2018 4730.6367 6462.9949 48.1577 -75752.4633 -1391.1536 0.0000 0.0000 0.0000 -63539.6259 0.0000 -63539.6259 -63539.6259 0.0000 -4026.4972 -3496.8920 329585.6008 -4026.4972 -3496.8920 PRESSURE: 157 -4033.13 -145.953 -191.744 -145.953 -4773 -83.6597 -191.744 -83.6597 -3840.2 GPRESSURE: 157 -3229.39 -205.019 -158.569 -63.3236 -3980.71 -11.2128 -137.608 -151.581 -3049.46 ENERGY: 157 2928.0167 4878.8300 6456.5498 117.9901 -76047.6024 -1078.0475 0.0000 0.0000 0.0000 -62744.2632 0.0000 -62744.2632 -62744.2632 0.0000 -4215.4416 -3419.8510 329585.6008 -4215.4416 -3419.8510 LINE MINIMIZER BRACKET: DX 0.000369559 0.000739118 DU -50.8972 795.363 DUDX -488370 226151 2.06001e+06 PRESSURE: 158 -4039.98 -293.453 -211.264 -293.453 -4416.81 55.2584 -211.264 55.2584 -3517.06 GPRESSURE: 158 -3517.67 -324.785 -214.313 -273.51 -3912.84 63.8649 -211.214 1.19091 -3031.45 ENERGY: 158 2325.1406 4727.8969 6464.3696 43.2403 -75706.6084 -1406.2570 0.0000 0.0000 0.0000 -63552.2179 0.0000 -63552.2179 -63552.2179 0.0000 -3991.2857 -3487.3223 329585.6008 -3991.2857 -3487.3223 LINE MINIMIZER BRACKET: DX 0.000254717 0.000114842 DU -63.4893 12.5921 DUDX -488370 -4885.26 226151 PRESSURE: 159 -4041.62 -292.368 -211.997 -292.368 -4420.73 53.9555 -211.997 53.9555 -3521.92 GPRESSURE: 159 -3517.19 -323.825 -214.782 -271.971 -3914.34 63.1565 -211.646 -0.137589 -3033.71 ENERGY: 159 2328.2465 4727.9115 6464.2115 43.6753 -75711.2031 -1404.9963 0.0000 0.0000 0.0000 -63552.1545 0.0000 -63552.1545 -63552.1545 0.0000 -3994.7577 -3488.4159 329585.6008 -3994.7577 -3488.4159 LINE MINIMIZER BRACKET: DX 0.000254717 1.14842e-05 DU -63.4893 0.0634198 DUDX -488370 -4885.26 17728.2 PRESSURE: 160 -4040.37 -293.186 -211.439 -293.186 -4417.72 54.9608 -211.439 54.9608 -3518.2 GPRESSURE: 160 -3517.56 -324.547 -214.427 -273.137 -3913.19 63.7061 -211.32 0.887261 -3031.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2325.8576 4727.8952 6464.3322 43.3414 -75707.6853 -1405.9659 0.0000 0.0000 0.0000 -63552.2249 0.0000 -63552.2249 -63552.2249 0.0000 -3992.0973 -3487.5795 329585.6008 -3992.0973 -3487.5795 LINE MINIMIZER BRACKET: DX 2.69529e-06 8.78889e-06 DU -0.00694302 0.0703628 DUDX -4885.26 413.536 17728.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.08017e+06 TO 1080.17 PRESSURE: 161 -3819.29 -292.283 -204.828 -292.283 -4190.65 58.2156 -204.828 58.2156 -3406.61 GPRESSURE: 161 -3525.51 -333.223 -200.949 -264.98 -3914.25 66.8949 -199.199 7.45487 -3099.9 ENERGY: 161 2239.0504 4633.0917 6457.0484 55.2288 -75752.3377 -1449.7119 0.0000 0.0000 0.0000 -63817.6304 0.0000 -63817.6304 -63817.6304 0.0000 -3805.5141 -3513.2198 329585.6008 -3805.5141 -3513.2198 PRESSURE: 162 -3619.23 -295.719 -206.19 -295.719 -4003.98 68.8088 -206.19 68.8088 -3329.36 GPRESSURE: 162 -3515.62 -348.784 -189.59 -259.804 -3910.12 76.4051 -189.404 21.4834 -3163.88 ENERGY: 162 2243.8053 4590.9951 6451.2416 77.6935 -75797.6002 -1471.2590 0.0000 0.0000 0.0000 -63905.1236 0.0000 -63905.1236 -63905.1236 0.0000 -3650.8558 -3529.8716 329585.6008 -3650.8558 -3529.8716 PRESSURE: 163 -3299.57 -318.858 -235.01 -318.858 -3720.67 147.133 -235.01 147.133 -3254.39 GPRESSURE: 163 -3470.2 -420.265 -180.378 -237.061 -3788.19 158.673 -165.607 144.277 -3250.89 ENERGY: 163 2531.3940 4660.7326 6437.1250 123.0021 -75889.8188 -1432.7555 0.0000 0.0000 0.0000 -63570.3206 0.0000 -63570.3206 -63570.3206 0.0000 -3424.8753 -3503.0943 329585.6008 -3424.8753 -3503.0943 LINE MINIMIZER BRACKET: DX 0.000372192 0.000744384 DU -87.4933 334.803 DUDX -471501 -1517.95 926332 PRESSURE: 164 -3582.32 -296.867 -207.79 -296.867 -3971.26 72.5562 -207.79 72.5562 -3317.58 GPRESSURE: 164 -3512.25 -352.9 -188.039 -258.878 -3907.78 79.9192 -188.019 26.2964 -3175.81 ENERGY: 164 2255.8071 4588.7122 6450.0114 83.2152 -75806.7191 -1472.8609 0.0000 0.0000 0.0000 -63901.8340 0.0000 -63901.8340 -63901.8340 0.0000 -3623.7203 -3531.9452 329585.6008 -3623.7203 -3531.9452 LINE MINIMIZER BRACKET: DX 0.000372192 7.44384e-05 DU -87.4933 3.28959 DUDX -471501 -1517.95 89633.1 PRESSURE: 165 -3615.48 -295.817 -206.324 -295.817 -4000.65 69.1485 -206.324 69.1485 -3328.12 GPRESSURE: 165 -3515.29 -349.17 -189.418 -259.703 -3909.93 76.7205 -189.253 21.9203 -3165.08 ENERGY: 165 2244.8392 4590.6754 6451.1197 78.2379 -75798.5089 -1471.4616 0.0000 0.0000 0.0000 -63905.0984 0.0000 -63905.0984 -63905.0984 0.0000 -3648.0842 -3530.0985 329585.6008 -3648.0842 -3530.0985 LINE MINIMIZER BRACKET: DX 0.000372192 7.44384e-06 DU -87.4933 0.0252524 DUDX -471501 -1517.95 7645.39 PRESSURE: 166 -3618.65 -295.739 -206.22 -295.739 -4003.46 68.8628 -206.22 68.8628 -3329.16 GPRESSURE: 166 -3515.56 -348.848 -189.573 -259.793 -3910.09 76.4555 -189.391 21.5522 -3164.06 ENERGY: 166 2243.9627 4590.9444 6451.2228 77.7775 -75797.7385 -1471.2909 0.0000 0.0000 0.0000 -63905.1221 0.0000 -63905.1221 -63905.1221 0.0000 -3650.4240 -3529.9042 329585.6008 -3650.4240 -3529.9042 LINE MINIMIZER BRACKET: DX 0.000372192 1.15057e-06 DU -87.4933 0.00158238 DUDX -471501 -1517.95 -101.104 PRESSURE: 167 -3619.23 -295.719 -206.19 -295.719 -4003.98 68.8088 -206.19 68.8088 -3329.36 GPRESSURE: 167 -3515.62 -348.784 -189.59 -259.804 -3910.12 76.4051 -189.404 21.4834 -3163.88 ENERGY: 167 2243.8053 4590.9951 6451.2416 77.6935 -75797.6002 -1471.2590 0.0000 0.0000 0.0000 -63905.1237 0.0000 -63905.1237 -63905.1237 0.0000 -3650.8558 -3529.8716 329585.6008 -3650.8558 -3529.8716 LINE MINIMIZER REDUCING GRADIENT FROM 958303 TO 958.303 PRESSURE: 168 -3479.64 -300.196 -209.296 -300.196 -3836.28 94.9293 -209.296 94.9293 -3174.55 GPRESSURE: 168 -3556.4 -352.2 -180.263 -253.972 -3924.83 97.1991 -186.406 49.5457 -3197.31 ENERGY: 168 2174.5547 4502.6239 6440.0790 67.5636 -75844.6581 -1498.8403 0.0000 0.0000 0.0000 -64158.6772 0.0000 -64158.6772 -64158.6772 0.0000 -3496.8225 -3559.5162 329585.6008 -3496.8225 -3559.5162 PRESSURE: 169 -3358.77 -306.89 -221.596 -306.89 -3683.5 122.137 -221.596 122.137 -3045.13 GPRESSURE: 169 -3582.6 -361.779 -176.05 -246.443 -3905.94 123.919 -189.035 86.6468 -3225.85 ENERGY: 169 2183.1354 4455.6148 6430.8698 64.8074 -75892.4496 -1498.9149 0.0000 0.0000 0.0000 -64256.9371 0.0000 -64256.9371 -64256.9371 0.0000 -3362.4654 -3571.4634 329585.6008 -3362.4654 -3571.4634 PRESSURE: 170 -3161.17 -330.54 -272.274 -330.54 -3376.59 223.6 -272.274 223.6 -2841.54 GPRESSURE: 170 -3578.25 -417.436 -174.503 -204.265 -3605.36 255.352 -189.422 311.765 -3234.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2430.6532 4482.4321 6417.7095 68.0606 -75990.0138 -1385.6599 0.0000 0.0000 0.0000 -63976.8183 0.0000 -63976.8183 -63976.8183 0.0000 -3126.4314 -3472.5912 329585.6008 -3126.4314 -3472.5912 LINE MINIMIZER BRACKET: DX 0.000359757 0.000719515 DU -98.2599 280.119 DUDX -486533 -59434.4 869827 PRESSURE: 171 -3336.7 -308.545 -225.117 -308.545 -3654.03 128.352 -225.117 128.352 -3022.17 GPRESSURE: 171 -3586 -364.73 -175.681 -244.394 -3895.89 130.858 -189.91 96.8152 -3230.67 ENERGY: 171 2194.1798 4451.1279 6429.2538 64.7187 -75902.0447 -1495.3107 0.0000 0.0000 0.0000 -64258.0753 0.0000 -64258.0753 -64258.0753 0.0000 -3337.6314 -3570.8507 329585.6008 -3337.6314 -3570.8507 LINE MINIMIZER BRACKET: DX 7.19515e-05 0.000647563 DU -1.13813 281.257 DUDX -59434.4 26807.8 869827 PRESSURE: 172 -3343.56 -308.003 -223.965 -308.003 -3663.29 126.337 -223.965 126.337 -3029.27 GPRESSURE: 172 -3585 -363.747 -175.777 -245.06 -3899.35 128.578 -189.623 93.4557 -3229.18 ENERGY: 172 2190.3726 4452.3639 6429.7542 64.7338 -75899.0251 -1496.5863 0.0000 0.0000 0.0000 -64258.3869 0.0000 -64258.3869 -64258.3869 0.0000 -3345.3762 -3571.1760 329585.6008 -3345.3762 -3571.1760 LINE MINIMIZER BRACKET: DX 4.9326e-05 2.26255e-05 DU -1.44981 0.311687 DUDX -59434.4 -381.887 26807.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.12452e+06 TO 1124.52 PRESSURE: 173 -3445.45 -303.241 -235.668 -303.241 -3744.13 114.219 -235.668 114.219 -3071.56 GPRESSURE: 173 -3664.87 -352.261 -175.081 -249.601 -3997.23 120.968 -196.923 84.6851 -3281.46 ENERGY: 173 2109.9714 4404.1300 6419.0698 71.5824 -76022.0130 -1504.4204 0.0000 0.0000 0.0000 -64521.6797 0.0000 -64521.6797 -64521.6797 0.0000 -3420.3815 -3647.8500 329585.6008 -3420.3815 -3647.8500 PRESSURE: 174 -3578.88 -301.32 -253.243 -301.32 -3859.91 96.0717 -253.243 96.0717 -3153.6 GPRESSURE: 174 -3742.21 -344.21 -177.166 -253.294 -4087.07 115.004 -205.963 77.292 -3335.45 ENERGY: 174 2119.8721 4397.0196 6411.1184 83.2771 -76146.0688 -1496.1216 0.0000 0.0000 0.0000 -64630.9032 0.0000 -64630.9032 -64630.9032 0.0000 -3530.7970 -3721.5790 329585.6008 -3530.7970 -3721.5790 PRESSURE: 175 -3937.65 -303.251 -302.755 -303.251 -4207.03 45.4425 -302.755 45.4425 -3432.52 GPRESSURE: 175 -3887.24 -337.747 -186.583 -258.172 -4252.66 110.879 -223.874 73.5833 -3443.45 ENERGY: 175 2412.1984 4503.0377 6399.0325 127.3028 -76397.4210 -1432.0528 0.0000 0.0000 0.0000 -64387.9024 0.0000 -64387.9024 -64387.9024 0.0000 -3859.0642 -3861.1167 329585.6008 -3859.0642 -3861.1167 LINE MINIMIZER BRACKET: DX 0.000311054 0.000622108 DU -109.223 243.001 DUDX -598392 -104269 893289 PRESSURE: 176 -3610.94 -301.224 -257.531 -301.224 -3889.07 91.6476 -257.531 91.6476 -3175.93 GPRESSURE: 176 -3758.1 -342.947 -177.834 -253.989 -4105.26 114.123 -207.906 76.168 -3347 ENERGY: 176 2133.4763 4400.7147 6409.6920 86.4950 -76172.3536 -1492.3726 0.0000 0.0000 0.0000 -64634.3480 0.0000 -64634.3480 -64634.3480 0.0000 -3558.6448 -3736.7888 329585.6008 -3558.6448 -3736.7888 LINE MINIMIZER BRACKET: DX 6.55382e-05 0.00055657 DU -3.44481 246.446 DUDX -104269 -535.112 893289 LINE MINIMIZER REDUCING GRADIENT FROM 904593 TO 904.593 PRESSURE: 177 -3873.26 -332.755 -250.165 -332.755 -4164.53 56.1165 -250.165 56.1165 -3429.33 GPRESSURE: 177 -3855.28 -372.862 -176.166 -298.065 -4219.03 77.9796 -207.132 46.3522 -3440.62 ENERGY: 177 2146.0667 4362.3398 6399.7713 71.1535 -76345.1190 -1514.0965 0.0000 0.0000 0.0000 -64879.8844 0.0000 -64879.8844 -64879.8844 0.0000 -3822.3746 -3838.3093 329585.6008 -3822.3746 -3838.3093 PRESSURE: 178 -4154.63 -361.955 -243.858 -361.955 -4464.9 21.9247 -243.858 21.9247 -3707.16 GPRESSURE: 178 -3940.97 -403.524 -172.61 -338.614 -4316.96 48.691 -204.669 24.0257 -3529.13 ENERGY: 178 2215.5218 4354.3628 6392.7570 57.4024 -76519.1249 -1517.5967 0.0000 0.0000 0.0000 -65016.6775 0.0000 -65016.6775 -65016.6775 0.0000 -4108.8968 -3929.0193 329585.6008 -4108.8968 -3929.0193 PRESSURE: 179 -4778.09 -418.896 -243.413 -418.896 -5155.5 -48.305 -243.413 -48.305 -4327.98 GPRESSURE: 179 -4087.02 -467.763 -170.556 -420.307 -4492.84 -2.70568 -204.962 -11.135 -3687.84 ENERGY: 179 2522.1478 4430.6484 6382.8787 38.0841 -76869.9773 -1475.3392 0.0000 0.0000 0.0000 -64971.5575 0.0000 -64971.5575 -64971.5575 0.0000 -4753.8583 -4089.2309 329585.6008 -4753.8583 -4089.2309 LINE MINIMIZER BRACKET: DX 0.00033243 0.000664861 DU -136.793 45.12 DUDX -574167 -249303 387755 PRESSURE: 180 -4389.99 -384.108 -240.983 -384.108 -4721.23 -5.6292 -240.983 -5.6292 -3941.8 GPRESSURE: 180 -4002.17 -428.097 -169.971 -369.872 -4388.08 27.3804 -203.066 8.82902 -3595.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2309.3304 4369.6880 6389.0854 48.2531 -76656.5589 -1508.9207 0.0000 0.0000 0.0000 -65049.1226 0.0000 -65049.1226 -65049.1226 0.0000 -4351.0025 -3995.2329 329585.6008 -4351.0025 -3995.2329 LINE MINIMIZER BRACKET: DX 0.0002613 0.00040356 DU -32.4451 77.5651 DUDX -249303 -193.041 387755 LINE MINIMIZER REDUCING GRADIENT FROM 938603 TO 938.603 PRESSURE: 181 -4527.17 -389.946 -227.923 -389.946 -4851.83 -8.91918 -227.923 -8.91918 -4048.25 GPRESSURE: 181 -4077.64 -429.515 -163.745 -380.759 -4444.93 26.5922 -201.847 9.30008 -3631.09 ENERGY: 181 2282.7934 4333.2196 6376.9854 34.4238 -76780.9205 -1523.8834 0.0000 0.0000 0.0000 -65277.3817 0.0000 -65277.3817 -65277.3817 0.0000 -4475.7475 -4051.2223 329585.6008 -4475.7475 -4051.2223 PRESSURE: 182 -4676.83 -390.898 -213.279 -390.898 -5009.93 -13.2867 -213.279 -13.2867 -4183.41 GPRESSURE: 182 -4135.64 -427.63 -155.322 -387.768 -4500.06 25.1437 -197.593 6.15936 -3668.32 ENERGY: 182 2308.8376 4326.6554 6367.4283 30.1040 -76906.2876 -1520.5310 0.0000 0.0000 0.0000 -65393.7933 0.0000 -65393.7933 -65393.7933 0.0000 -4623.3884 -4101.3372 329585.6008 -4623.3884 -4101.3372 PRESSURE: 183 -5021.61 -387.449 -192.894 -387.449 -5411.03 -36.7842 -192.894 -36.7842 -4525.61 GPRESSURE: 183 -4212.49 -417.278 -149.161 -399.477 -4603.03 3.00422 -192.822 -28.9502 -3727.46 ENERGY: 183 2530.4156 4407.0559 6357.5060 35.6237 -77159.2631 -1457.2660 0.0000 0.0000 0.0000 -65285.9280 0.0000 -65285.9280 -65285.9280 0.0000 -4986.0814 -4180.9949 329585.6008 -4986.0814 -4180.9949 LINE MINIMIZER BRACKET: DX 0.000305236 0.000610471 DU -116.412 107.865 DUDX -570200 -194757 561688 PRESSURE: 184 -4761.5 -391.052 -206.158 -391.052 -5104.61 -17.219 -206.158 -17.219 -4264.55 GPRESSURE: 184 -4160.92 -426.561 -151.484 -391.406 -4528.77 22.3732 -195.123 1.71924 -3686.88 ENERGY: 184 2344.4499 4335.6223 6364.0356 30.2970 -76972.3851 -1511.7249 0.0000 0.0000 0.0000 -65409.7052 0.0000 -65409.7052 -65409.7052 0.0000 -4710.2210 -4125.5246 329585.6008 -4710.2210 -4125.5246 LINE MINIMIZER BRACKET: DX 0.00016004 0.000450431 DU -15.9119 123.777 DUDX -194757 -3073.53 561688 PRESSURE: 185 -4786.06 -390.965 -204.343 -390.965 -5132.65 -18.543 -204.343 -18.543 -4288.62 GPRESSURE: 185 -4167.37 -426.114 -150.612 -392.347 -4536.72 21.3007 -194.538 0.0270702 -3691.91 ENERGY: 185 2357.2839 4339.7096 6363.1672 30.5578 -76991.0042 -1508.3388 0.0000 0.0000 0.0000 -65408.6244 0.0000 -65408.6244 -65408.6244 0.0000 -4735.7735 -4132.0034 329585.6008 -4735.7735 -4132.0034 LINE MINIMIZER BRACKET: DX 0.00016004 4.50431e-05 DU -15.9119 1.0807 DUDX -194757 -3073.53 51259.1 PRESSURE: 186 -4763.97 -391.043 -205.974 -391.043 -5107.4 -17.3326 -205.974 -17.3326 -4266.95 GPRESSURE: 186 -4161.6 -426.517 -151.395 -391.498 -4529.58 22.286 -195.062 1.57443 -3687.41 ENERGY: 186 2345.6772 4336.0001 6363.9471 30.3195 -76974.2610 -1511.4046 0.0000 0.0000 0.0000 -65409.7218 0.0000 -65409.7218 -65409.7218 0.0000 -4712.7713 -4126.1963 329585.6008 -4712.7713 -4126.1963 LINE MINIMIZER BRACKET: DX 4.50431e-06 4.05388e-05 DU -0.016647 1.09735 DUDX -3073.53 2333.87 51259.1 PRESSURE: 187 -4763.49 -391.042 -206.013 -391.042 -5106.86 -17.3083 -206.013 -17.3083 -4266.5 GPRESSURE: 187 -4161.48 -426.523 -151.415 -391.478 -4529.43 22.305 -195.077 1.60495 -3687.31 ENERGY: 187 2345.4387 4335.9264 6363.9642 30.3151 -76973.9032 -1511.4669 0.0000 0.0000 0.0000 -65409.7258 0.0000 -65409.7258 -65409.7258 0.0000 -4712.2836 -4126.0727 329585.6008 -4712.2836 -4126.0727 LINE MINIMIZER BRACKET: DX 3.63258e-06 8.71731e-07 DU -0.0206316 0.0039846 DUDX -3073.53 1287.05 2333.87 PRESSURE: 188 -4763.29 -391.044 -206.025 -391.044 -5106.63 -17.301 -206.025 -17.301 -4266.3 GPRESSURE: 188 -4161.42 -426.529 -151.42 -391.472 -4529.36 22.3098 -195.079 1.61467 -3687.27 ENERGY: 188 2345.3395 4335.8958 6363.9713 30.3133 -76973.7502 -1511.4928 0.0000 0.0000 0.0000 -65409.7232 0.0000 -65409.7232 -65409.7232 0.0000 -4712.0758 -4126.0164 329585.6008 -4712.0758 -4126.0164 LINE MINIMIZER BRACKET: DX 3.63258e-07 8.71731e-07 DU -0.0025545 0.0039846 DUDX 850.846 1287.05 2333.87 PRESSURE: 189 -4763.49 -391.042 -206.013 -391.042 -5106.86 -17.3083 -206.013 -17.3083 -4266.5 GPRESSURE: 189 -4161.48 -426.523 -151.415 -391.478 -4529.43 22.305 -195.077 1.60496 -3687.31 ENERGY: 189 2345.4387 4335.9264 6363.9642 30.3151 -76973.9032 -1511.4669 0.0000 0.0000 0.0000 -65409.7258 0.0000 -65409.7258 -65409.7258 0.0000 -4712.2836 -4126.0727 329585.6008 -4712.2836 -4126.0727 LINE MINIMIZER REDUCING GRADIENT FROM 752442 TO 752.442 PRESSURE: 190 -4636.64 -376.801 -211.838 -376.801 -4969.25 -27.4287 -211.838 -27.4287 -4144.18 GPRESSURE: 190 -4190.49 -390.936 -159.82 -360.388 -4562.99 4.30983 -197.816 -25.3992 -3723.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2241.6860 4292.5709 6354.3340 30.5230 -77005.8987 -1519.9661 0.0000 0.0000 0.0000 -65606.7509 0.0000 -65606.7509 -65606.7509 0.0000 -4583.3569 -4159.0108 329585.6008 -4583.3569 -4159.0108 PRESSURE: 191 -4530.34 -363.272 -218.335 -363.272 -4857.97 -36.5514 -218.335 -36.5514 -4042.88 GPRESSURE: 191 -4216.86 -355.264 -167.987 -330.636 -4596.49 -14.118 -201.631 -52.0748 -3757.13 ENERGY: 191 2191.6846 4273.4495 6347.1544 33.1078 -77038.2982 -1517.5511 0.0000 0.0000 0.0000 -65710.4530 0.0000 -65710.4530 -65710.4530 0.0000 -4477.0625 -4190.1576 329585.6008 -4477.0625 -4190.1576 PRESSURE: 192 -4378.48 -337.845 -234.427 -337.845 -4710.53 -55.9933 -234.427 -55.9933 -3903.95 GPRESSURE: 192 -4260.37 -280.966 -185.445 -276.137 -4655.38 -57.6205 -212.973 -113.292 -3815.35 ENERGY: 192 2259.5182 4306.6403 6339.5735 44.4710 -77104.7954 -1477.3131 0.0000 0.0000 0.0000 -65631.9056 0.0000 -65631.9056 -65631.9056 0.0000 -4330.9877 -4243.7007 329585.6008 -4330.9877 -4243.7007 LINE MINIMIZER BRACKET: DX 0.000323278 0.000646557 DU -103.702 78.5475 DUDX -465686 -175357 423888 PRESSURE: 193 -4477.25 -355.573 -222.535 -355.573 -4804.39 -41.828 -222.535 -41.828 -3993.19 GPRESSURE: 193 -4231.22 -333.925 -172.821 -313.753 -4615.71 -25.7014 -204.396 -68.4156 -3775.86 ENERGY: 193 2188.0506 4273.4077 6344.0386 35.6604 -77057.7453 -1510.8372 0.0000 0.0000 0.0000 -65727.4252 0.0000 -65727.4252 -65727.4252 0.0000 -4424.9398 -4207.5970 329585.6008 -4424.9398 -4207.5970 LINE MINIMIZER BRACKET: DX 0.000190974 0.000455583 DU -16.9722 95.5196 DUDX -175357 -1336.34 423888 PRESSURE: 194 -4465.61 -353.775 -223.623 -353.775 -4792.9 -43.137 -223.623 -43.137 -3982.36 GPRESSURE: 194 -4234.48 -328.794 -174.028 -309.821 -4620.16 -28.6144 -205.153 -72.4801 -3780.11 ENERGY: 194 2190.0765 4274.6234 6343.4147 36.3738 -77062.3934 -1508.6282 0.0000 0.0000 0.0000 -65726.5333 0.0000 -65726.5333 -65726.5333 0.0000 -4413.6262 -4211.5841 329585.6008 -4413.6262 -4211.5841 LINE MINIMIZER BRACKET: DX 0.000190974 4.55583e-05 DU -16.9722 0.891863 DUDX -175357 -1336.34 40483.9 PRESSURE: 195 -4476.08 -355.399 -222.638 -355.399 -4803.21 -41.9597 -222.638 -41.9597 -3992.09 GPRESSURE: 195 -4231.56 -333.419 -172.936 -313.363 -4616.15 -25.9933 -204.466 -68.8201 -3776.3 ENERGY: 195 2188.2027 4273.5081 6343.9742 35.7299 -77058.2140 -1510.6271 0.0000 0.0000 0.0000 -65727.4261 0.0000 -65727.4261 -65727.4261 0.0000 -4423.7940 -4208.0039 329585.6008 -4423.7940 -4208.0039 LINE MINIMIZER BRACKET: DX 4.55583e-06 4.10025e-05 DU -0.000911549 0.892774 DUDX -1336.34 2841.89 40483.9 LINE MINIMIZER REDUCING GRADIENT FROM 661717 TO 661.717 PRESSURE: 196 -4363.99 -364.134 -223.26 -364.134 -4686.21 -44.2394 -223.26 -44.2394 -3901.9 GPRESSURE: 196 -4260.55 -328.206 -177.076 -313.174 -4644.75 -37.3316 -203.594 -74.1961 -3830.49 ENERGY: 196 2118.3798 4230.2510 6335.6107 33.6254 -77104.5425 -1516.5542 0.0000 0.0000 0.0000 -65903.2299 0.0000 -65903.2299 -65903.2299 0.0000 -4317.3694 -4245.2651 329585.6008 -4317.3694 -4245.2651 PRESSURE: 197 -4271.85 -371.735 -225.549 -371.735 -4588.01 -45.4071 -225.549 -45.4071 -3832.11 GPRESSURE: 197 -4289.33 -322.55 -182.204 -313.287 -4670.8 -48.1446 -204.168 -78.2551 -3886.27 ENERGY: 197 2089.7274 4208.8465 6328.7341 32.7633 -77151.3212 -1514.8832 0.0000 0.0000 0.0000 -66006.1330 0.0000 -66006.1330 -66006.1330 0.0000 -4230.6587 -4282.1332 329585.6008 -4230.6587 -4282.1332 PRESSURE: 198 -4147.95 -381.571 -233.396 -381.571 -4446.92 -43.2 -233.396 -43.2 -3754.25 GPRESSURE: 198 -4347.86 -307.086 -194.7 -313.683 -4713.92 -67.3365 -208.604 -80.0976 -4003.63 ENERGY: 198 2152.8390 4233.6300 6318.9603 34.5222 -77246.7633 -1488.3208 0.0000 0.0000 0.0000 -65995.1325 0.0000 -65995.1325 -65995.1325 0.0000 -4116.3736 -4355.1366 329585.6008 -4116.3736 -4355.1366 LINE MINIMIZER BRACKET: DX 0.00032086 0.00064172 DU -102.903 11.0006 DUDX -433815 -207956 242938 PRESSURE: 199 -4204.68 -377.391 -228.657 -377.391 -4514.16 -45.317 -228.657 -45.317 -3785.95 GPRESSURE: 199 -4316.17 -316.413 -187.542 -313.476 -4692.82 -57.5195 -205.608 -80.4674 -3939.53 ENERGY: 199 2099.1185 4208.9762 6323.6206 33.0063 -77195.1519 -1506.5915 0.0000 0.0000 0.0000 -66037.0218 0.0000 -66037.0218 -66037.0218 0.0000 -4168.2625 -4316.1719 329585.6008 -4168.2625 -4316.1719 LINE MINIMIZER BRACKET: DX 0.000296425 0.000345295 DU -30.8888 41.8894 DUDX -207956 -75.5989 242938 LINE MINIMIZER REDUCING GRADIENT FROM 777688 TO 777.688 PRESSURE: 200 -4303.92 -360.243 -203.284 -360.243 -4588.81 -32.6755 -203.284 -32.6755 -3879.54 GPRESSURE: 200 -4380.93 -310.056 -173.34 -311.923 -4717.03 -42.5251 -189.295 -47.7512 -4000.9 TIMING: 200 CPU: 2.52444, 0.0102642/step Wall: 2.52444, 0.0102643/step, 0.0108345 hours remaining, 3387.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2079.4426 4188.8949 6314.7998 24.6272 -77322.7413 -1502.6213 0.0000 0.0000 0.0000 -66217.5981 0.0000 -66217.5981 -66217.5981 0.0000 -4257.4253 -4366.2883 329585.6008 -4257.4253 -4366.2883 PRESSURE: 201 -4424.96 -343.645 -181.57 -343.645 -4682.84 -19.2507 -181.57 -19.2507 -3990.4 GPRESSURE: 201 -4445.98 -303.071 -162.649 -315.468 -4731.34 -27.4355 -177.213 -12.8133 -4057.31 ENERGY: 201 2097.6278 4190.1504 6307.6611 21.0997 -77451.3587 -1486.3804 0.0000 0.0000 0.0000 -66321.2002 0.0000 -66321.2002 -66321.2002 0.0000 -4366.0658 -4411.5431 329585.6008 -4366.0658 -4411.5431 PRESSURE: 202 -4726.63 -299.242 -143.687 -299.242 -4897.37 14.4394 -143.687 14.4394 -4268.85 GPRESSURE: 202 -4576.14 -271.76 -147.287 -345.847 -4688.63 5.55027 -166.029 72.4968 -4159.57 ENERGY: 202 2244.2863 4256.6566 6299.0604 26.9780 -77711.2533 -1405.0483 0.0000 0.0000 0.0000 -66289.3204 0.0000 -66289.3204 -66289.3204 0.0000 -4630.9498 -4474.7819 329585.6008 -4630.9498 -4474.7819 LINE MINIMIZER BRACKET: DX 0.000281844 0.000563688 DU -103.602 31.8798 DUDX -504451 -229399 355833 PRESSURE: 203 -4536.98 -328.719 -165.808 -328.719 -4767.96 -7.34725 -165.808 -7.34725 -4092.76 GPRESSURE: 203 -4498.22 -294.653 -155.712 -322.736 -4730.05 -14.8629 -170.417 18.1393 -4099.86 ENERGY: 203 2138.9630 4206.5523 6303.4656 21.5544 -77555.1803 -1463.0013 0.0000 0.0000 0.0000 -66347.6463 0.0000 -66347.6463 -66347.6463 0.0000 -4465.8999 -4442.7121 329585.6008 -4465.8999 -4442.7121 LINE MINIMIZER BRACKET: DX 0.000226101 0.000337587 DU -26.4461 58.3259 DUDX -229399 -3088.35 355833 PRESSURE: 204 -4554.73 -326.261 -163.532 -326.261 -4781.07 -5.39442 -163.532 -5.39442 -4109.13 GPRESSURE: 204 -4505.97 -293.048 -154.766 -324.279 -4728.44 -12.886 -169.635 23.1087 -4106.06 ENERGY: 204 2147.1536 4210.1789 6302.9479 21.8542 -77570.7209 -1458.5810 0.0000 0.0000 0.0000 -66347.1672 0.0000 -66347.1672 -66347.1672 0.0000 -4481.6443 -4446.8221 329585.6008 -4481.6443 -4446.8221 LINE MINIMIZER BRACKET: DX 0.000226101 3.37587e-05 DU -26.4461 0.479068 DUDX -229399 -3088.35 31316.8 PRESSURE: 205 -4538.74 -328.474 -165.575 -328.474 -4769.28 -7.16218 -165.575 -7.16218 -4094.38 GPRESSURE: 205 -4499 -294.495 -155.612 -322.881 -4729.92 -14.6744 -170.331 18.6238 -4100.47 ENERGY: 205 2139.7585 4206.9012 6303.4127 21.5818 -77556.7322 -1462.5711 0.0000 0.0000 0.0000 -66347.6490 0.0000 -66347.6490 -66347.6490 0.0000 -4467.4634 -4443.1285 329585.6008 -4467.4634 -4443.1285 LINE MINIMIZER BRACKET: DX 3.37587e-06 3.03828e-05 DU -0.00270496 0.481773 DUDX -3088.35 342.892 31316.8 LINE MINIMIZER REDUCING GRADIENT FROM 674507 TO 674.507 PRESSURE: 206 -4716.9 -320.462 -152.314 -320.462 -4976.87 -22.0916 -152.314 -22.0916 -4264.6 GPRESSURE: 206 -4553.12 -306.86 -152.373 -316.181 -4789.08 -4.59477 -162.028 27.0242 -4133.26 ENERGY: 206 2153.7531 4195.9468 6297.4825 23.2774 -77712.8592 -1464.6827 0.0000 0.0000 0.0000 -66507.0821 0.0000 -66507.0821 -66507.0821 0.0000 -4652.7891 -4491.8180 329585.6008 -4652.7891 -4491.8180 PRESSURE: 207 -4913.16 -305.105 -137.772 -305.105 -5197.19 -33.9839 -137.772 -33.9839 -4452.86 GPRESSURE: 207 -4607.39 -313.056 -149.572 -311.664 -4836.33 7.85651 -156.063 39.9281 -4163.15 ENERGY: 207 2208.2176 4204.7605 6292.6834 27.1522 -77869.7918 -1454.4151 0.0000 0.0000 0.0000 -66591.3933 0.0000 -66591.3933 -66591.3933 0.0000 -4854.4069 -4535.6233 329585.6008 -4854.4069 -4535.6233 PRESSURE: 208 -5360.28 -257.693 -104.688 -257.693 -5695.68 -54.7834 -104.688 -54.7834 -4887.29 GPRESSURE: 208 -4711.43 -317.028 -145.497 -302.344 -4924.71 35.5393 -148.105 72.7953 -4215.73 ENERGY: 208 2441.6579 4283.6666 6286.2629 42.8644 -78185.9798 -1405.8155 0.0000 0.0000 0.0000 -66537.3435 0.0000 -66537.3435 -66537.3435 0.0000 -5314.4156 -4617.2864 329585.6008 -5314.4156 -4617.2864 LINE MINIMIZER BRACKET: DX 0.000293674 0.000587348 DU -84.3112 54.0498 DUDX -413480 -161320 348566 PRESSURE: 209 -5047.75 -292.215 -127.802 -292.215 -5346.88 -40.9133 -127.802 -40.9133 -4582.56 GPRESSURE: 209 -4641.55 -315.09 -147.986 -308.996 -4864.35 16.3531 -153.032 49.4483 -4180.85 ENERGY: 209 2264.3106 4220.9065 6290.1721 30.9080 -77970.1119 -1442.7441 0.0000 0.0000 0.0000 -66606.5588 0.0000 -66606.5588 -66606.5588 0.0000 -4992.3968 -4562.2507 329585.6008 -4992.3968 -4562.2507 LINE MINIMIZER BRACKET: DX 0.000187001 0.000400347 DU -15.1656 69.2154 DUDX -161320 -1161.78 348566 PRESSURE: 210 -5077.53 -289.177 -125.59 -289.177 -5379.96 -42.3338 -125.59 -42.3338 -4611.35 GPRESSURE: 210 -4648.8 -315.401 -147.666 -308.41 -4870.28 18.2363 -152.441 51.6169 -4184.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2278.5112 4225.4435 6289.6899 31.8542 -77991.6245 -1439.7734 0.0000 0.0000 0.0000 -66605.8991 0.0000 -66605.8991 -66605.8991 0.0000 -5022.9479 -4567.8622 329585.6008 -5022.9479 -4567.8622 LINE MINIMIZER BRACKET: DX 0.000187001 4.00347e-05 DU -15.1656 0.659693 DUDX -161320 -1161.78 33288.2 PRESSURE: 211 -5050.7 -291.929 -127.576 -291.929 -5350.18 -41.0466 -127.576 -41.0466 -4585.42 GPRESSURE: 211 -4642.27 -315.137 -147.947 -308.951 -4864.95 16.5498 -152.966 49.6722 -4181.21 ENERGY: 211 2265.6957 4221.3430 6290.1230 31.0003 -77972.2579 -1442.4544 0.0000 0.0000 0.0000 -66606.5503 0.0000 -66606.5503 -66606.5503 0.0000 -4995.4303 -4562.8069 329585.6008 -4995.4303 -4562.8069 LINE MINIMIZER BRACKET: DX 0.000187001 4.00347e-06 DU -15.1656 0.00851165 DUDX -161320 -1161.78 2279.62 PRESSURE: 212 -5048.26 -292.168 -127.762 -292.168 -5347.46 -40.9429 -127.762 -40.9429 -4583.06 GPRESSURE: 212 -4641.68 -315.102 -147.978 -308.992 -4864.46 16.3816 -153.02 49.482 -4180.9 ENERGY: 212 2264.5547 4220.9833 6290.1634 30.9243 -77970.4885 -1442.6930 0.0000 0.0000 0.0000 -66606.5558 0.0000 -66606.5558 -66606.5558 0.0000 -4992.9295 -4562.3462 329585.6008 -4992.9295 -4562.3462 LINE MINIMIZER BRACKET: DX 0.000187001 7.07323e-07 DU -15.1656 0.00305741 DUDX -161320 -1161.78 -553.807 PRESSURE: 213 -5047.75 -292.215 -127.802 -292.215 -5346.88 -40.9133 -127.802 -40.9133 -4582.56 GPRESSURE: 213 -4641.55 -315.09 -147.986 -308.996 -4864.35 16.3531 -153.032 49.4483 -4180.85 ENERGY: 213 2264.3106 4220.9065 6290.1721 30.9080 -77970.1119 -1442.7441 0.0000 0.0000 0.0000 -66606.5588 0.0000 -66606.5588 -66606.5588 0.0000 -4992.3968 -4562.2507 329585.6008 -4992.3968 -4562.2507 LINE MINIMIZER REDUCING GRADIENT FROM 616631 TO 616.631 PRESSURE: 214 -5036.93 -290.556 -118.672 -290.556 -5343.13 -47.2702 -118.672 -47.2702 -4571.43 GPRESSURE: 214 -4643.78 -327.223 -145.929 -316.252 -4866.18 5.41265 -150.31 37.702 -4179.71 ENERGY: 214 2236.7526 4189.7093 6284.5580 30.3774 -78066.6942 -1429.9019 0.0000 0.0000 0.0000 -66755.1987 0.0000 -66755.1987 -66755.1987 0.0000 -4983.8303 -4563.2226 329585.6008 -4983.8303 -4563.2226 PRESSURE: 215 -5043.18 -287.502 -110.981 -287.502 -5358.3 -53.9373 -110.981 -53.9373 -4578.53 GPRESSURE: 215 -4644.35 -340.224 -144.34 -324.172 -4868.37 -5.06637 -148.025 28.2667 -4177.26 ENERGY: 215 2243.2372 4179.3320 6279.6710 30.2727 -78163.9948 -1409.8963 0.0000 0.0000 0.0000 -66841.3781 0.0000 -66841.3781 -66841.3781 0.0000 -4993.3350 -4563.3287 329585.6008 -4993.3350 -4563.3287 PRESSURE: 216 -5103.25 -277.447 -99.9886 -277.447 -5446.47 -67.7812 -99.9886 -67.7812 -4647.18 GPRESSURE: 216 -4635.15 -370.189 -143.786 -341.381 -4875.2 -23.8699 -144.241 17.5712 -4165.19 ENERGY: 216 2362.7659 4220.8542 6272.0406 31.4685 -78360.4322 -1347.2857 0.0000 0.0000 0.0000 -66820.5888 0.0000 -66820.5888 -66820.5888 0.0000 -5065.6327 -4558.5132 329585.6008 -5065.6327 -4558.5132 LINE MINIMIZER BRACKET: DX 0.000291559 0.000583119 DU -86.1795 20.7894 DUDX -403680 -187094 262800 PRESSURE: 217 -5061.14 -283.901 -105.629 -283.901 -5385.92 -59.7578 -105.629 -59.7578 -4598.69 GPRESSURE: 217 -4642.77 -352.021 -143.542 -331.184 -4870.82 -13.4279 -146.307 22.2876 -4173.81 ENERGY: 217 2275.7697 4186.7021 6276.1185 30.5345 -78246.2758 -1387.4405 0.0000 0.0000 0.0000 -66864.5915 0.0000 -66864.5915 -66864.5915 0.0000 -5015.2507 -4562.4676 329585.6008 -5015.2507 -4562.4676 LINE MINIMIZER BRACKET: DX 0.000244893 0.000338225 DU -23.2134 44.0028 DUDX -187094 -1305.18 262800 PRESSURE: 218 -5064.49 -283.366 -105.005 -283.366 -5390.86 -60.5282 -105.005 -60.5282 -4602.5 GPRESSURE: 218 -4642.34 -353.764 -143.515 -332.209 -4871.26 -14.4987 -146.118 21.6588 -4173.2 ENERGY: 218 2282.2491 4188.8699 6275.6674 30.5971 -78257.6923 -1383.9170 0.0000 0.0000 0.0000 -66864.2258 0.0000 -66864.2258 -66864.2258 0.0000 -5019.2821 -4562.2683 329585.6008 -5019.2821 -4562.2683 LINE MINIMIZER BRACKET: DX 0.000244893 3.38225e-05 DU -23.2134 0.36569 DUDX -187094 -1305.18 24685.8 PRESSURE: 219 -5061.47 -283.835 -105.567 -283.835 -5386.4 -59.8421 -105.567 -59.8421 -4599.05 GPRESSURE: 219 -4642.74 -352.182 -143.54 -331.273 -4870.85 -13.5432 -146.289 22.2158 -4173.74 ENERGY: 219 2276.3958 4186.9064 6276.0729 30.5404 -78247.4133 -1387.0928 0.0000 0.0000 0.0000 -66864.5907 0.0000 -66864.5907 -66864.5907 0.0000 -5015.6387 -4562.4443 329585.6008 -5015.6387 -4562.4443 LINE MINIMIZER BRACKET: DX 0.000244893 3.38225e-06 DU -23.2134 0.000826058 DUDX -187094 -1305.18 1290.02 LINE MINIMIZER REDUCING GRADIENT FROM 533916 TO 533.916 PRESSURE: 220 -4881.17 -283.915 -106.136 -283.915 -5177.4 -47.2392 -106.136 -47.2392 -4412.49 GPRESSURE: 220 -4631.47 -345.334 -139.016 -327.508 -4859.25 -25.6102 -141.556 10.2374 -4161.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2206.6665 4139.9275 6269.9713 27.0752 -78269.6202 -1371.5640 0.0000 0.0000 0.0000 -66997.5437 0.0000 -66997.5437 -66997.5437 0.0000 -4823.6884 -4550.6022 329585.6008 -4823.6884 -4550.6022 PRESSURE: 221 -4715.79 -283.627 -106.039 -283.627 -4985.24 -37.1992 -106.039 -37.1992 -4242.41 GPRESSURE: 221 -4619.8 -338.482 -132.358 -323.674 -4847.58 -38.9442 -134.79 -1.66913 -4146.26 ENERGY: 221 2162.3913 4110.8484 6264.6803 25.5228 -78292.1735 -1350.5183 0.0000 0.0000 0.0000 -67079.2489 0.0000 -67079.2489 -67079.2489 0.0000 -4647.8142 -4537.8802 329585.6008 -4647.8142 -4537.8802 PRESSURE: 222 -4429.71 -281.508 -103.542 -281.508 -4650.25 -24.0618 -103.542 -24.0618 -3949.48 GPRESSURE: 222 -4595.34 -324.475 -110.912 -316.317 -4824.32 -69.9891 -113.349 -24.7207 -4104.82 ENERGY: 222 2147.9237 4107.9531 6256.5769 27.4247 -78338.6872 -1290.1475 0.0000 0.0000 0.0000 -67088.9563 0.0000 -67088.9563 -67088.9563 0.0000 -4343.1468 -4508.1610 329585.6008 -4343.1468 -4508.1610 PRESSURE: 223 -4017.12 -269.339 -60.1722 -269.339 -4165.38 -23.9815 -60.1722 -23.9815 -3485.88 GPRESSURE: 223 -4515.93 -290.159 11.328 -310.057 -4781.05 -162.055 9.06337 -62.3196 -3853.93 ENERGY: 223 2410.9438 4322.6913 6250.5284 49.1169 -78435.2828 -1060.6630 0.0000 0.0000 0.0000 -66462.6655 0.0000 -66462.6655 -66462.6655 0.0000 -3889.4588 -4383.6335 329585.6008 -3889.4588 -4383.6335 LINE MINIMIZER BRACKET: DX 0.00059442 0.00118884 DU -9.70742 626.291 DUDX -189061 158505 916373 PRESSURE: 224 -4552.24 -282.828 -105.08 -282.828 -4794.23 -28.8439 -105.08 -28.8439 -4074.93 GPRESSURE: 224 -4606.85 -330.969 -122.151 -319.613 -4834.98 -55.0265 -124.549 -14.3686 -4126.39 ENERGY: 224 2142.3880 4100.0339 6259.8354 25.7798 -78317.4797 -1320.7600 0.0000 0.0000 0.0000 -67110.2026 0.0000 -67110.2026 -67110.2026 0.0000 -4473.8009 -4522.7402 329585.6008 -4473.8009 -4522.7402 LINE MINIMIZER BRACKET: DX 0.000324971 0.000269448 DU -30.9537 21.2462 DUDX -189061 -117.313 158505 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 551422 TO 551.422 PRESSURE: 225 -4960.03 -244.028 -94.036 -244.028 -5189.02 3.43112 -94.036 3.43112 -4324.36 GPRESSURE: 225 -4771.17 -236.025 -113.335 -228.23 -5017.3 40.5229 -97.6623 53.9897 -4217.98 ENERGY: 225 2670.3452 4080.4308 6250.7563 45.8277 -78468.2324 -1398.4790 0.0000 0.0000 0.0000 -66819.3515 0.0000 -66819.3515 -66819.3515 0.0000 -4824.4696 -4668.8171 329585.6008 -4824.4696 -4668.8171 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 290.851 DUDX -551422 -551422 770858 PRESSURE: 226 -4684.26 -278.154 -101.043 -278.154 -4906.88 -17.2004 -101.043 -17.2004 -4132.74 GPRESSURE: 226 -4667.74 -299.817 -120.983 -292.119 -4883.61 -17.975 -119.548 11.6755 -4154.24 ENERGY: 226 2144.7661 4016.1476 6254.0963 25.3435 -78377.3659 -1365.8515 0.0000 0.0000 0.0000 -67302.8639 0.0000 -67302.8639 -67302.8639 0.0000 -4574.6242 -4568.5303 329585.6008 -4574.6242 -4568.5303 LINE MINIMIZER BRACKET: DX 0.000814284 0.00123372 DU -192.661 483.512 DUDX -551422 16214.7 770858 PRESSURE: 227 -4669.35 -279.212 -101.413 -279.212 -4893.04 -18.4587 -101.413 -18.4587 -4124.78 GPRESSURE: 227 -4661.55 -303.245 -121.162 -295.313 -4877.37 -21.7316 -120.332 8.99947 -4151.35 ENERGY: 227 2131.8058 4020.1090 6254.5582 25.1437 -78371.3711 -1362.3895 0.0000 0.0000 0.0000 -67302.1439 0.0000 -67302.1439 -67302.1439 0.0000 -4562.3910 -4563.4225 329585.6008 -4562.3910 -4563.4225 LINE MINIMIZER BRACKET: DX 8.14284e-05 0.00123372 DU -0.720027 483.512 DUDX -33719 16214.7 770858 PRESSURE: 228 -4679.4 -278.515 -101.161 -278.515 -4902.34 -17.6116 -101.161 -17.6116 -4130.1 GPRESSURE: 228 -4665.74 -300.938 -121.042 -293.168 -4881.56 -19.1939 -119.808 10.8057 -4153.29 ENERGY: 228 2140.2690 4017.3191 6254.2435 25.2715 -78375.4285 -1364.7528 0.0000 0.0000 0.0000 -67303.0782 0.0000 -67303.0782 -67303.0782 0.0000 -4570.6135 -4566.8633 329585.6008 -4570.6135 -4566.8633 LINE MINIMIZER BRACKET: DX 5.50818e-05 2.63465e-05 DU -0.93431 0.214283 DUDX -33719 77.6843 16214.7 LINE MINIMIZER REDUCING GRADIENT FROM 307257 TO 307.257 PRESSURE: 229 -4681.31 -289.081 -101.469 -289.081 -4898.91 -14.2373 -101.469 -14.2373 -4156.04 GPRESSURE: 229 -4658.39 -305.187 -119.494 -298.142 -4869.25 -14.6856 -119.221 13.6291 -4165.63 ENERGY: 229 2119.6764 3984.6537 6251.5294 23.7546 -78387.2886 -1374.5976 0.0000 0.0000 0.0000 -67382.2721 0.0000 -67382.2721 -67382.2721 0.0000 -4578.7548 -4564.4233 329585.6008 -4578.7548 -4564.4233 PRESSURE: 230 -4686.78 -297.805 -101.539 -297.805 -4900.58 -9.43506 -101.539 -9.43506 -4186.99 GPRESSURE: 230 -4652.1 -307.975 -118.191 -301.456 -4859.86 -9.09082 -118.479 17.5614 -4178.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2120.2361 3960.7995 6249.1116 22.9064 -78399.1594 -1382.8630 0.0000 0.0000 0.0000 -67428.9688 0.0000 -67428.9688 -67428.9688 0.0000 -4591.4482 -4563.5518 329585.6008 -4591.4482 -4563.5518 PRESSURE: 231 -4708.5 -309.647 -100.932 -309.647 -4919.46 4.75859 -100.932 4.75859 -4264.96 GPRESSURE: 231 -4643.07 -308.887 -116.24 -303.028 -4849.97 5.58182 -116.414 28.8905 -4208.45 ENERGY: 231 2184.7912 3939.1000 6245.2758 23.2814 -78422.9586 -1395.1848 0.0000 0.0000 0.0000 -67425.6950 0.0000 -67425.6950 -67425.6950 0.0000 -4630.9739 -4567.1648 329585.6008 -4630.9739 -4567.1648 LINE MINIMIZER BRACKET: DX 0.000310963 0.000621926 DU -46.6967 3.27383 DUDX -202309 -98216.6 108537 PRESSURE: 232 -4695.31 -304.358 -101.364 -304.358 -4906.85 -3.43785 -101.364 -3.43785 -4221.3 GPRESSURE: 232 -4647.21 -309.2 -117.146 -303.042 -4853.6 -2.67644 -117.59 22.3978 -4192.18 ENERGY: 232 2140.3290 3946.2213 6247.1119 22.7162 -78410.4392 -1389.3757 0.0000 0.0000 0.0000 -67443.4365 0.0000 -67443.4365 -67443.4365 0.0000 -4607.8202 -4564.3301 329585.6008 -4607.8202 -4564.3301 LINE MINIMIZER BRACKET: DX 0.000295144 0.000326781 DU -14.4676 17.7415 DUDX -98216.6 41.7022 108537 LINE MINIMIZER REDUCING GRADIENT FROM 306295 TO 306.295 PRESSURE: 233 -4685.35 -296.372 -112.536 -296.372 -4900.13 -8.19067 -112.536 -8.19067 -4207.01 GPRESSURE: 233 -4646.54 -298.814 -123.523 -294.46 -4860.33 -9.07138 -125.688 13.6264 -4186.3 ENERGY: 233 2118.2556 3916.1452 6244.3246 21.1025 -78414.5817 -1394.3233 0.0000 0.0000 0.0000 -67509.0770 0.0000 -67509.0770 -67509.0770 0.0000 -4597.4950 -4564.3900 329585.6008 -4597.4950 -4564.3900 PRESSURE: 234 -4677.38 -287.622 -123.872 -287.622 -4897.46 -12.9871 -123.872 -12.9871 -4194.7 GPRESSURE: 234 -4645.8 -287.762 -130.047 -285.227 -4868.95 -15.4244 -133.836 4.87724 -4180.15 ENERGY: 234 2103.5727 3891.4039 6241.9574 20.4423 -78418.7599 -1398.2206 0.0000 0.0000 0.0000 -67559.6042 0.0000 -67559.6042 -67559.6042 0.0000 -4589.8475 -4564.9670 329585.6008 -4589.8475 -4564.9670 PRESSURE: 235 -4667.26 -268.015 -147.54 -268.015 -4904.14 -23.5946 -147.54 -23.5946 -4176.22 GPRESSURE: 235 -4644.1 -263.71 -143.868 -264.912 -4891.65 -29.0607 -150.675 -13.5408 -4167.46 ENERGY: 235 2096.4651 3857.9642 6238.1396 21.3211 -78427.1231 -1402.9338 0.0000 0.0000 0.0000 -67616.1669 0.0000 -67616.1669 -67616.1669 0.0000 -4582.5405 -4567.7369 329585.6008 -4582.5405 -4567.7369 PRESSURE: 236 -4671.34 -220.67 -199.278 -220.67 -4964.69 -46.8383 -199.278 -46.8383 -4164.33 GPRESSURE: 236 -4640.73 -207.914 -174.927 -217.252 -4957.54 -58.1972 -186.818 -52.49 -4141.27 ENERGY: 236 2172.5364 3855.2717 6232.3756 28.5789 -78444.0142 -1399.9824 0.0000 0.0000 0.0000 -67555.2340 0.0000 -67555.2340 -67555.2340 0.0000 -4600.1193 -4579.8459 329585.6008 -4600.1193 -4579.8459 LINE MINIMIZER BRACKET: DX 0.000478238 0.000956477 DU -56.5627 60.9329 DUDX -179820 -57416.8 186166 PRESSURE: 237 -4665.2 -257.694 -159.289 -257.694 -4912.93 -29.0409 -159.289 -29.0409 -4170.35 GPRESSURE: 237 -4643.23 -251.335 -150.807 -254.368 -4904.94 -35.9392 -158.959 -22.6807 -4161.34 ENERGY: 237 2103.5295 3849.5937 6236.5018 22.5153 -78431.1041 -1403.7423 0.0000 0.0000 0.0000 -67622.7060 0.0000 -67622.7060 -67622.7060 0.0000 -4582.8287 -4569.8377 329585.6008 -4582.8287 -4569.8377 LINE MINIMIZER BRACKET: DX 0.000226704 0.000729773 DU -6.53917 67.472 DUDX -57416.8 -275.018 186166 LINE MINIMIZER REDUCING GRADIENT FROM 245013 TO 245.013 PRESSURE: 238 -4672.6 -282.417 -158.804 -282.417 -4892.99 -40.1711 -158.804 -40.1711 -4187.45 GPRESSURE: 238 -4657.24 -277.718 -141.988 -281.037 -4893.01 -45.1304 -153.877 -38.533 -4183.28 ENERGY: 238 2084.6677 3812.8740 6231.5956 22.3086 -78458.9892 -1403.3564 0.0000 0.0000 0.0000 -67710.8998 0.0000 -67710.8998 -67710.8998 0.0000 -4584.3474 -4577.8430 329585.6008 -4584.3474 -4577.8430 PRESSURE: 239 -4687.83 -307.458 -159.722 -307.458 -4885.48 -50.8039 -159.722 -50.8039 -4215.95 GPRESSURE: 239 -4672.08 -304.545 -135.079 -308.633 -4886.06 -53.7202 -150.775 -54.3047 -4207.51 ENERGY: 239 2099.0219 3795.2216 6227.1884 22.4380 -78487.0494 -1399.6819 0.0000 0.0000 0.0000 -67742.8613 0.0000 -67742.8613 -67742.8613 0.0000 -4596.4217 -4588.5524 329585.6008 -4596.4217 -4588.5524 PRESSURE: 240 -4740.41 -359.351 -166.437 -359.351 -4907.15 -70.7778 -166.437 -70.7778 -4306.61 GPRESSURE: 240 -4702.07 -360.841 -127.731 -368.386 -4886.13 -69.1109 -150.402 -86.017 -4261.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2231.7290 3814.9035 6219.9601 23.6698 -78543.4924 -1381.3729 0.0000 0.0000 0.0000 -67634.6030 0.0000 -67634.6030 -67634.6030 0.0000 -4651.3894 -4616.6636 329585.6008 -4651.3894 -4616.6636 LINE MINIMIZER BRACKET: DX 0.000473847 0.000947693 DU -31.9616 108.258 DUDX -127049 -7512.51 237243 PRESSURE: 241 -4691.78 -312.536 -160.073 -312.536 -4885.48 -52.8496 -160.073 -52.8496 -4222.97 GPRESSURE: 241 -4675.09 -310.003 -133.925 -314.314 -4885.29 -55.3444 -150.373 -57.4332 -4212.57 ENERGY: 241 2105.9772 3793.9300 6226.3688 22.5035 -78492.6664 -1398.5352 0.0000 0.0000 0.0000 -67742.4221 0.0000 -67742.4221 -67742.4221 0.0000 -4600.0769 -4590.9804 329585.6008 -4600.0769 -4590.9804 LINE MINIMIZER BRACKET: DX 0.000473847 9.47693e-05 DU -31.9616 0.439216 DUDX -127049 -7512.51 16600.9 PRESSURE: 242 -4689.01 -309.032 -159.832 -309.032 -4885.41 -51.4415 -159.832 -51.4415 -4218.09 GPRESSURE: 242 -4673 -306.235 -134.721 -310.392 -4885.79 -54.2276 -150.65 -55.2757 -4209.08 ENERGY: 242 2101.0257 3794.7433 6226.9327 22.4569 -78488.7832 -1399.3424 0.0000 0.0000 0.0000 -67742.9670 0.0000 -67742.9670 -67742.9670 0.0000 -4597.5047 -4589.2903 329585.6008 -4597.5047 -4589.2903 LINE MINIMIZER BRACKET: DX 2.93056e-05 6.54637e-05 DU -0.105646 0.544861 DUDX -7512.51 -63.5396 16600.9 LINE MINIMIZER REDUCING GRADIENT FROM 194172 TO 194.172 PRESSURE: 243 -4732.89 -313.287 -154.613 -313.287 -4939.46 -32.9795 -154.613 -32.9795 -4280.41 GPRESSURE: 243 -4692.49 -309.725 -130.755 -312.277 -4918.59 -36.1123 -144.572 -40.4344 -4249.58 ENERGY: 243 2094.3611 3778.7359 6221.7643 20.7154 -78531.0356 -1399.7936 0.0000 0.0000 0.0000 -67815.2526 0.0000 -67815.2526 -67815.2526 0.0000 -4650.9198 -4620.2220 329585.6008 -4650.9198 -4620.2220 PRESSURE: 244 -4783.5 -316.889 -150.408 -316.889 -4999.37 -13.9951 -150.408 -13.9951 -4352.32 GPRESSURE: 244 -4713.78 -312.879 -127.387 -313.973 -4951.72 -17.1949 -138.944 -24.8885 -4292.43 ENERGY: 244 2108.8372 3771.3764 6216.8499 20.3611 -78573.4060 -1398.2677 0.0000 0.0000 0.0000 -67854.2490 0.0000 -67854.2490 -67854.2490 0.0000 -4711.7270 -4652.6435 329585.6008 -4711.7270 -4652.6435 PRESSURE: 245 -4904.62 -323.063 -145.823 -323.063 -5136.96 24.9767 -145.823 24.9767 -4525.02 GPRESSURE: 245 -4761.02 -319.203 -123.192 -318.17 -5018.91 22.7459 -129.745 7.87225 -4385.05 ENERGY: 245 2202.7935 3782.4753 6208.3408 23.8391 -78658.8801 -1388.6634 0.0000 0.0000 0.0000 -67830.0949 0.0000 -67830.0949 -67830.0949 0.0000 -4855.5348 -4721.6608 329585.6008 -4855.5348 -4721.6608 LINE MINIMIZER BRACKET: DX 0.00045691 0.000913821 DU -38.9965 24.1541 DUDX -122021 -48714.9 102824 PRESSURE: 246 -4820 -318.997 -148.355 -318.997 -5041.54 -1.53288 -148.355 -1.53288 -4404.11 GPRESSURE: 246 -4728.6 -314.873 -125.644 -315.141 -4973.56 -4.6082 -135.656 -14.5432 -4321.48 ENERGY: 246 2129.7075 3771.2120 6213.8479 20.8718 -78601.0744 -1396.1595 0.0000 0.0000 0.0000 -67861.5947 0.0000 -67861.5947 -67861.5947 0.0000 -4755.2165 -4674.5477 329585.6008 -4755.2165 -4674.5477 LINE MINIMIZER BRACKET: DX 0.000296198 0.000617623 DU -7.34573 31.4999 DUDX -48714.9 -351.594 102824 PRESSURE: 247 -4827.92 -319.41 -147.969 -319.41 -5050.58 1.05329 -147.969 1.05329 -4415.41 GPRESSURE: 247 -4731.72 -315.277 -125.302 -315.39 -4978.07 -1.97442 -134.981 -12.3868 -4327.66 ENERGY: 247 2135.2098 3771.6332 6213.2472 21.0521 -78606.8224 -1395.6035 0.0000 0.0000 0.0000 -67861.2836 0.0000 -67861.2836 -67861.2836 0.0000 -4764.6356 -4679.1490 329585.6008 -4764.6356 -4679.1490 LINE MINIMIZER BRACKET: DX 0.000296198 6.17623e-05 DU -7.34573 0.311102 DUDX -48714.9 -351.594 9824.93 PRESSURE: 248 -4820.79 -319.037 -148.321 -319.037 -5042.46 -1.27263 -148.321 -1.27263 -4405.21 GPRESSURE: 248 -4728.91 -314.912 -125.614 -315.165 -4974.03 -4.3437 -135.594 -14.3262 -4322.08 ENERGY: 248 2130.2398 3771.2470 6213.7874 20.8887 -78601.6501 -1396.1057 0.0000 0.0000 0.0000 -67861.5929 0.0000 -67861.5929 -67861.5929 0.0000 -4756.1535 -4675.0077 329585.6008 -4756.1535 -4675.0077 LINE MINIMIZER BRACKET: DX 0.000296198 6.17623e-06 DU -7.34573 0.00185721 DUDX -48714.9 -351.594 664.604 PRESSURE: 249 -4820.2 -319.009 -148.348 -319.009 -5041.79 -1.46124 -148.348 -1.46124 -4404.4 GPRESSURE: 249 -4728.67 -314.885 -125.638 -315.149 -4973.69 -4.53512 -135.642 -14.4834 -4321.64 ENERGY: 249 2129.8506 3771.2213 6213.8316 20.8763 -78601.2240 -1396.1450 0.0000 0.0000 0.0000 -67861.5893 0.0000 -67861.5893 -67861.5893 0.0000 -4755.4624 -4674.6652 329585.6008 -4755.4624 -4674.6652 LINE MINIMIZER BRACKET: DX 0.000296198 1.66452e-06 DU -7.34573 0.00545073 DUDX -48714.9 -351.594 -77.7395 PRESSURE: 250 -4820 -318.997 -148.355 -318.997 -5041.54 -1.53288 -148.355 -1.53288 -4404.11 GPRESSURE: 250 -4728.6 -314.873 -125.644 -315.141 -4973.56 -4.6082 -135.656 -14.5432 -4321.48 TIMING: 250 CPU: 3.04011, 0.0103135/step Wall: 3.04011, 0.0103135/step, 0.0107433 hours remaining, 3549.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2129.7075 3771.2120 6213.8479 20.8718 -78601.0744 -1396.1595 0.0000 0.0000 0.0000 -67861.5947 0.0000 -67861.5947 -67861.5947 0.0000 -4755.2165 -4674.5477 329585.6008 -4755.2165 -4674.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER REDUCING GRADIENT FROM 236706 TO 236.706 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES The last position output (seq=250) takes 0.005 seconds, 3549.902 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.003 seconds, 3549.902 MB of memory in use PRESSURE: 251 -4844.59 -329.12 -150.343 -329.12 -5042.83 -14.9235 -150.343 -14.9235 -4415.96 GPRESSURE: 251 -4742.99 -322.619 -132.395 -322.072 -4968.45 -13.4041 -138.761 -24.9833 -4333.69 ENERGY: 251 2116.5145 3759.9102 6208.4181 21.1524 -78644.5661 -1396.1333 0.0000 0.0000 0.0000 -67934.7042 0.0000 -67934.7042 -67934.7042 0.0000 -4767.7941 -4681.7101 329585.6008 -4767.7941 -4681.7101 PRESSURE: 252 -4874.85 -338.947 -154.025 -338.947 -5052.91 -28.6824 -154.025 -28.6824 -4436.73 GPRESSURE: 252 -4757.5 -330.115 -140.246 -328.747 -4965.55 -21.6124 -142.844 -34.6184 -4348.16 ENERGY: 252 2120.8534 3757.2319 6203.5741 22.3200 -78688.2819 -1394.0966 0.0000 0.0000 0.0000 -67978.3991 0.0000 -67978.3991 -67978.3991 0.0000 -4788.1630 -4690.4015 329585.6008 -4788.1630 -4690.4015 PRESSURE: 253 -4952.6 -357.467 -166.409 -357.467 -5098.24 -56.9652 -166.409 -56.9652 -4504.2 GPRESSURE: 253 -4786.68 -343.999 -159.116 -341.056 -4965.07 -35.6398 -153.703 -50.9368 -4382.95 ENERGY: 253 2182.9523 3777.4982 6195.6827 27.5573 -78776.0371 -1383.6954 0.0000 0.0000 0.0000 -67976.0421 0.0000 -67976.0421 -67976.0421 0.0000 -4851.6787 -4711.5654 329585.6008 -4851.6787 -4711.5654 LINE MINIMIZER BRACKET: DX 0.000370909 0.000741819 DU -43.6949 2.35704 DUDX -157589 -77736 84420.7 PRESSURE: 254 -4909.35 -348.06 -159.207 -348.06 -5070.56 -42.1509 -159.207 -42.1509 -4464.78 GPRESSURE: 254 -4771.55 -336.997 -148.86 -334.856 -4964.5 -28.7773 -147.692 -42.9671 -4363.86 ENERGY: 254 2141.7171 3762.7325 6199.4837 24.3325 -78730.3763 -1390.1838 0.0000 0.0000 0.0000 -67992.2942 0.0000 -67992.2942 -67992.2942 0.0000 -4814.8958 -4699.9717 329585.6008 -4814.8958 -4699.9717 LINE MINIMIZER BRACKET: DX 0.000356344 0.000385475 DU -13.8951 16.2521 DUDX -77736 -262.959 84420.7 PRESSURE: 255 -4913.39 -349.039 -159.845 -349.039 -5072.93 -43.6136 -159.845 -43.6136 -4468.29 GPRESSURE: 255 -4773.06 -337.735 -149.834 -335.513 -4964.49 -29.4994 -148.252 -43.8062 -4365.67 ENERGY: 255 2144.9633 3763.7987 6199.0745 24.6049 -78734.9336 -1389.6423 0.0000 0.0000 0.0000 -67992.1345 0.0000 -67992.1345 -67992.1345 0.0000 -4818.2042 -4701.0723 329585.6008 -4818.2042 -4701.0723 LINE MINIMIZER BRACKET: DX 0.000356344 3.85475e-05 DU -13.8951 0.159731 DUDX -77736 -262.959 8163.56 PRESSURE: 256 -4909.74 -348.158 -159.273 -348.158 -5070.79 -42.3017 -159.273 -42.3017 -4465.12 GPRESSURE: 256 -4771.69 -337.071 -148.959 -334.921 -4964.5 -28.855 -147.751 -43.0561 -4364.04 ENERGY: 256 2142.0330 3762.8350 6199.4425 24.3593 -78730.8258 -1390.1307 0.0000 0.0000 0.0000 -67992.2867 0.0000 -67992.2867 -67992.2867 0.0000 -4815.2157 -4700.0737 329585.6008 -4815.2157 -4700.0737 LINE MINIMIZER BRACKET: DX 0.000356344 3.85475e-06 DU -13.8951 0.00749473 DUDX -77736 -262.959 579.27 PRESSURE: 257 -4909.39 -348.07 -159.215 -348.07 -5070.58 -42.165 -159.215 -42.165 -4464.81 GPRESSURE: 257 -4771.56 -337.005 -148.871 -334.863 -4964.5 -28.784 -147.699 -42.975 -4363.88 ENERGY: 257 2141.7486 3762.7427 6199.4796 24.3352 -78730.4215 -1390.1785 0.0000 0.0000 0.0000 -67992.2939 0.0000 -67992.2939 -67992.2939 0.0000 -4814.9281 -4699.9822 329585.6008 -4814.9281 -4699.9822 LINE MINIMIZER BRACKET: DX 0.000356344 3.85475e-07 DU -13.8951 0.000326842 DUDX -77736 -262.959 -178.744 PRESSURE: 258 -4909.35 -348.06 -159.207 -348.06 -5070.56 -42.1509 -159.207 -42.1509 -4464.78 GPRESSURE: 258 -4771.55 -336.997 -148.86 -334.856 -4964.5 -28.7773 -147.692 -42.9671 -4363.86 ENERGY: 258 2141.7171 3762.7325 6199.4837 24.3325 -78730.3763 -1390.1838 0.0000 0.0000 0.0000 -67992.2942 0.0000 -67992.2942 -67992.2942 0.0000 -4814.8958 -4699.9717 329585.6008 -4814.8958 -4699.9717 LINE MINIMIZER REDUCING GRADIENT FROM 255544 TO 255.544 PRESSURE: 259 -4882.18 -336.801 -155.413 -336.801 -5059.85 -35.6423 -155.413 -35.6423 -4468.39 GPRESSURE: 259 -4772.72 -332.777 -147.891 -323.335 -4974.12 -21.4612 -150.285 -34.7946 -4386.5 ENERGY: 259 2118.7268 3754.0917 6194.4152 24.1510 -78767.1641 -1392.3297 0.0000 0.0000 0.0000 -68068.1092 0.0000 -68068.1092 -68068.1092 0.0000 -4803.4737 -4711.1122 329585.6008 -4803.4737 -4711.1122 PRESSURE: 260 -4861.71 -325.271 -151.459 -325.271 -5056.3 -28.858 -151.459 -28.858 -4480.67 GPRESSURE: 260 -4773.45 -328.818 -147.506 -312.051 -4983.82 -14.0334 -153.225 -26.8424 -4408.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2109.6288 3753.1086 6189.8467 24.4443 -78804.1698 -1392.0750 0.0000 0.0000 0.0000 -68119.2164 0.0000 -68119.2164 -68119.2164 0.0000 -4799.5610 -4721.9946 329585.6008 -4799.5610 -4721.9946 PRESSURE: 261 -4840.27 -301.488 -143.899 -301.488 -5070.84 -15.1221 -143.899 -15.1221 -4530.6 GPRESSURE: 261 -4773.02 -321.832 -148.338 -290.136 -5003.64 1.33401 -160.247 -11.0133 -4451.48 ENERGY: 261 2131.4902 3774.2396 6182.4110 26.4208 -78878.6822 -1384.2669 0.0000 0.0000 0.0000 -68148.3875 0.0000 -68148.3875 -68148.3875 0.0000 -4813.9058 -4742.7128 329585.6008 -4813.9058 -4742.7128 PRESSURE: 262 -4877.44 -254.035 -139.28 -254.035 -5188.65 12.1511 -139.28 12.1511 -4718.58 GPRESSURE: 262 -4762.67 -311.591 -161.118 -248.278 -5044.51 36.5446 -183.51 26.4296 -4520.73 ENERGY: 262 2333.8466 3906.9101 6175.4754 35.7949 -79029.5644 -1336.1130 0.0000 0.0000 0.0000 -67913.6504 0.0000 -67913.6504 -67913.6504 0.0000 -4928.2226 -4775.9702 329585.6008 -4928.2226 -4775.9702 LINE MINIMIZER BRACKET: DX 0.000691696 0.00138339 DU -29.1712 234.737 DUDX -112367 27718.6 315381 PRESSURE: 263 -4842.41 -306.297 -145.216 -306.297 -5065.66 -17.8455 -145.216 -17.8455 -4518.16 GPRESSURE: 263 -4773.27 -323.143 -147.918 -294.452 -4999.68 -1.79933 -158.639 -14.2098 -4443.28 ENERGY: 263 2122.9920 3767.6035 6183.6863 25.8836 -78863.8652 -1386.6058 0.0000 0.0000 0.0000 -68150.3056 0.0000 -68150.3056 -68150.3056 0.0000 -4808.7446 -4738.7474 329585.6008 -4808.7446 -4738.7474 LINE MINIMIZER BRACKET: DX 0.000554535 0.000137161 DU -31.0892 1.91805 DUDX -112367 15.9736 27718.6 LINE MINIMIZER REDUCING GRADIENT FROM 232408 TO 232.408 PRESSURE: 264 -4825.36 -293.276 -140.342 -293.276 -5050 -3.17502 -140.342 -3.17502 -4500.53 GPRESSURE: 264 -4789.29 -317.572 -136.073 -280.354 -5023.31 13.0452 -150.722 7.12963 -4446.89 ENERGY: 264 2100.0157 3760.0905 6175.8990 26.4960 -78947.6014 -1386.5272 0.0000 0.0000 0.0000 -68271.6274 0.0000 -68271.6274 -68271.6274 0.0000 -4791.9621 -4753.1654 329585.6008 -4791.9621 -4753.1654 PRESSURE: 265 -4833.46 -279.958 -138.735 -279.958 -5058.24 10.2888 -138.735 10.2888 -4509.51 GPRESSURE: 265 -4804.72 -311.316 -127.251 -266.061 -5046.22 28.7504 -145.52 29.1043 -4449.56 ENERGY: 265 2121.4526 3773.3282 6169.8693 30.1783 -79032.1487 -1377.9401 0.0000 0.0000 0.0000 -68315.2605 0.0000 -68315.2605 -68315.2605 0.0000 -4800.4008 -4766.8318 329585.6008 -4800.4008 -4766.8318 PRESSURE: 266 -4933.42 -254.564 -148.489 -254.564 -5146.59 33.7389 -148.489 33.7389 -4598.13 GPRESSURE: 266 -4835.78 -296.076 -122.232 -236.176 -5091.68 60.3005 -147.56 73.7656 -4446.51 ENERGY: 266 2301.2969 3863.3775 6166.4176 50.0640 -79203.7567 -1334.4847 0.0000 0.0000 0.0000 -68157.0854 0.0000 -68157.0854 -68157.0854 0.0000 -4892.7131 -4791.3229 329585.6008 -4892.7131 -4791.3229 LINE MINIMIZER BRACKET: DX 0.000688986 0.00137797 DU -43.6331 158.175 DUDX -120086 -5767.16 236310 PRESSURE: 267 -4838.32 -277.303 -138.708 -277.303 -5062.78 12.7958 -138.708 12.7958 -4514.34 GPRESSURE: 267 -4807.79 -309.931 -125.668 -263.134 -5050.77 31.9169 -144.663 33.5289 -4449.9 ENERGY: 267 2131.0939 3778.5078 6168.9956 31.3645 -79049.1796 -1375.2019 0.0000 0.0000 0.0000 -68314.4196 0.0000 -68314.4196 -68314.4196 0.0000 -4805.1467 -4769.4869 329585.6008 -4805.1467 -4769.4869 LINE MINIMIZER BRACKET: DX 0.000688986 0.000137797 DU -43.6331 0.840817 DUDX -120086 -5767.16 18086 PRESSURE: 268 -4834.51 -279.332 -138.726 -279.332 -5059.24 10.9017 -138.726 10.9017 -4510.59 GPRESSURE: 268 -4805.44 -311.004 -126.869 -265.373 -5047.31 29.5153 -145.313 30.1772 -4449.66 ENERGY: 268 2123.6294 3774.5085 6169.6422 30.4516 -79036.2728 -1377.3064 0.0000 0.0000 0.0000 -68315.3476 0.0000 -68315.3476 -68315.3476 0.0000 -4801.4487 -4767.4683 329585.6008 -4801.4487 -4767.4683 LINE MINIMIZER BRACKET: DX 3.34779e-05 0.000104319 DU -0.0871299 0.927947 DUDX -5767.16 -8.55415 18086 LINE MINIMIZER REDUCING GRADIENT FROM 273600 TO 273.6 PRESSURE: 269 -4851.73 -294.319 -141.615 -294.319 -5062.23 -8.23627 -141.615 -8.23627 -4455.93 GPRESSURE: 269 -4806.83 -314.737 -142.364 -271.453 -5035.9 4.05523 -149.97 13.6425 -4403.95 ENERGY: 269 2119.6718 3762.8819 6163.2606 30.4294 -79142.6051 -1365.7082 0.0000 0.0000 0.0000 -68432.0696 0.0000 -68432.0696 -68432.0696 0.0000 -4789.9647 -4748.8938 329585.6008 -4789.9647 -4748.8938 PRESSURE: 270 -4898.39 -304.014 -148.363 -304.014 -5095.14 -28.8103 -148.363 -28.8103 -4429.98 GPRESSURE: 270 -4811.39 -313.59 -160.825 -272.522 -5027.77 -21.2536 -157.262 -2.49924 -4359.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2176.7102 3772.6410 6158.2832 32.7375 -79250.2018 -1345.2776 0.0000 0.0000 0.0000 -68455.1073 0.0000 -68455.1073 -68455.1073 0.0000 -4807.8341 -4732.7762 329585.6008 -4807.8341 -4732.7762 PRESSURE: 271 -5080.98 -306.884 -175.88 -306.884 -5248.69 -73.7825 -175.88 -73.7825 -4456.92 GPRESSURE: 271 -4826.87 -296.473 -210 -258.244 -5021.27 -74.5809 -184.491 -34.7802 -4263.44 ENERGY: 271 2467.0809 3857.5872 6151.4391 43.7261 -79469.0039 -1275.5161 0.0000 0.0000 0.0000 -68224.6867 0.0000 -68224.6867 -68224.6867 0.0000 -4928.8631 -4703.8587 329585.6008 -4928.8631 -4703.8587 LINE MINIMIZER BRACKET: DX 0.000601018 0.00120204 DU -23.0378 230.421 DUDX -115827 38716 345212 PRESSURE: 272 -4883.94 -302.061 -146.278 -302.061 -5084.1 -23.5334 -146.278 -23.5334 -4433.89 GPRESSURE: 272 -4810.03 -314.33 -155.888 -272.722 -5029.52 -14.8894 -155.144 1.52657 -4370.42 ENERGY: 272 2156.7539 3768.1541 6159.4194 31.9481 -79223.0836 -1351.2589 0.0000 0.0000 0.0000 -68458.0668 0.0000 -68458.0668 -68458.0668 0.0000 -4800.6465 -4736.6594 329585.6008 -4800.6465 -4736.6594 LINE MINIMIZER BRACKET: DX 0.000450013 0.000151005 DU -25.9972 2.95947 DUDX -115827 107.532 38716 LINE MINIMIZER REDUCING GRADIENT FROM 283094 TO 283.094 PRESSURE: 273 -4889.87 -278.098 -133.676 -278.098 -5107.58 -23.408 -133.676 -23.408 -4446.54 GPRESSURE: 273 -4815.63 -288.733 -160.148 -247.13 -5038.96 -23.9488 -152.513 -1.04338 -4376.65 ENERGY: 273 2129.6353 3762.7974 6151.3540 30.4085 -79324.1445 -1326.5460 0.0000 0.0000 0.0000 -68576.4954 0.0000 -68576.4954 -68576.4954 0.0000 -4814.6637 -4743.7447 329585.6008 -4814.6637 -4743.7447 PRESSURE: 274 -4920.65 -249.5 -122.158 -249.5 -5164.99 -24.5607 -122.158 -24.5607 -4488.45 GPRESSURE: 274 -4818.16 -261.062 -165.71 -218.689 -5054.66 -32.986 -151.106 -2.40533 -4383.56 ENERGY: 274 2157.8012 3781.5767 6144.9374 30.0930 -79426.3974 -1293.4262 0.0000 0.0000 0.0000 -68605.4154 0.0000 -68605.4154 -68605.4154 0.0000 -4858.0275 -4752.1262 329585.6008 -4858.0275 -4752.1262 PRESSURE: 275 -5055.88 -178.03 -104.937 -178.03 -5380.16 -30.4035 -104.937 -30.4035 -4654.66 GPRESSURE: 275 -4812.35 -199.767 -184.307 -152.578 -5104.59 -51.5881 -155.427 -1.22495 -4391.69 ENERGY: 275 2376.3573 3896.7001 6135.6018 35.7443 -79634.3840 -1199.3618 0.0000 0.0000 0.0000 -68389.3423 0.0000 -68389.3423 -68389.3423 0.0000 -5030.2346 -4769.5420 329585.6008 -5030.2346 -4769.5420 LINE MINIMIZER BRACKET: DX 0.000575773 0.00115155 DU -28.92 216.073 DUDX -127940 27763.1 351835 PRESSURE: 276 -4913.33 -254.964 -124.127 -254.964 -5152.36 -24.2475 -124.127 -24.2475 -4478.9 GPRESSURE: 276 -4817.91 -266.173 -164.622 -223.998 -5051.47 -31.3575 -151.26 -2.22932 -4382.34 ENERGY: 276 2148.7822 3776.4087 6146.0029 30.0410 -79408.1278 -1299.9516 0.0000 0.0000 0.0000 -68606.8446 0.0000 -68606.8446 -68606.8446 0.0000 -4848.1983 -4750.5758 329585.6008 -4848.1983 -4750.5758 LINE MINIMIZER BRACKET: DX 0.000473292 0.000102481 DU -30.3491 1.42916 DUDX -127940 -50.6299 27763.1 LINE MINIMIZER REDUCING GRADIENT FROM 265774 TO 265.774 PRESSURE: 277 -4868.11 -264.309 -108.748 -264.309 -5085.08 -28.8943 -108.748 -28.8943 -4431.71 GPRESSURE: 277 -4814.24 -288.286 -142.372 -241.892 -5024.68 -32.7784 -131.736 -3.27839 -4355.19 ENERGY: 277 2128.9707 3757.2829 6136.7891 25.3781 -79494.1117 -1273.1504 0.0000 0.0000 0.0000 -68718.8413 0.0000 -68718.8413 -68718.8413 0.0000 -4794.9682 -4731.3690 329585.6008 -4794.9682 -4731.3690 PRESSURE: 278 -4852.24 -267.469 -95.4412 -267.469 -5048.62 -33.3676 -95.4412 -33.3676 -4405.93 GPRESSURE: 278 -4816.04 -305.238 -122.274 -254.864 -5002.65 -32.8626 -114.034 -4.10505 -4325.19 ENERGY: 278 2159.1548 3757.5998 6128.8809 22.7788 -79581.2586 -1238.5968 0.0000 0.0000 0.0000 -68751.4411 0.0000 -68751.4411 -68751.4411 0.0000 -4768.9322 -4714.6255 329585.6008 -4768.9322 -4714.6255 PRESSURE: 279 -4903.53 -255.732 -78.9257 -255.732 -5070.14 -42.2236 -78.9257 -42.2236 -4416.9 GPRESSURE: 279 -4831.4 -322.457 -92.0957 -266.495 -4974.82 -29.9739 -86.9075 -7.92244 -4256.22 ENERGY: 279 2363.0208 3815.1654 6117.5565 24.7850 -79759.4126 -1144.3480 0.0000 0.0000 0.0000 -68583.2328 0.0000 -68583.2328 -68583.2328 0.0000 -4796.8570 -4687.4825 329585.6008 -4796.8570 -4687.4825 LINE MINIMIZER BRACKET: DX 0.00057231 0.00114462 DU -32.5998 168.208 DUDX -125812 11490.6 282038 PRESSURE: 280 -4852.53 -267.435 -96.6557 -267.435 -5050.91 -32.9661 -96.6557 -32.9661 -4407.59 GPRESSURE: 280 -4815.63 -303.789 -124.17 -253.792 -5004.67 -32.9481 -115.707 -4.05517 -4328.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2153.9316 3756.7046 6129.6122 22.9363 -79572.5142 -1242.4067 0.0000 0.0000 0.0000 -68751.7363 0.0000 -68751.7363 -68751.7363 0.0000 -4770.3464 -4716.2171 329585.6008 -4770.3464 -4716.2171 LINE MINIMIZER BRACKET: DX 0.000515079 5.7231e-05 DU -32.895 0.295172 DUDX -125812 -2157.16 11490.6 PRESSURE: 281 -4852.48 -267.446 -96.4688 -267.446 -5050.54 -33.0279 -96.4688 -33.0279 -4407.32 GPRESSURE: 281 -4815.7 -304.009 -123.884 -253.955 -5004.35 -32.9396 -115.452 -4.06519 -4327.87 ENERGY: 281 2154.6713 3756.8246 6129.5034 22.9116 -79573.7950 -1241.8499 0.0000 0.0000 0.0000 -68751.7340 0.0000 -68751.7340 -68751.7340 0.0000 -4770.1116 -4715.9716 329585.6008 -4770.1116 -4715.9716 LINE MINIMIZER BRACKET: DX 0.000515079 8.43892e-06 DU -32.895 0.00229749 DUDX -125812 -2157.16 -143.806 PRESSURE: 282 -4852.53 -267.435 -96.6557 -267.435 -5050.91 -32.9661 -96.6557 -32.9661 -4407.59 GPRESSURE: 282 -4815.63 -303.789 -124.17 -253.792 -5004.67 -32.9482 -115.707 -4.05516 -4328.35 ENERGY: 282 2153.9316 3756.7046 6129.6122 22.9363 -79572.5143 -1242.4067 0.0000 0.0000 0.0000 -68751.7363 0.0000 -68751.7363 -68751.7363 0.0000 -4770.3464 -4716.2171 329585.6008 -4770.3464 -4716.2171 LINE MINIMIZER REDUCING GRADIENT FROM 280813 TO 280.813 PRESSURE: 283 -4854.56 -254.143 -117.404 -254.143 -5052.62 -18.4975 -117.404 -18.4975 -4388.02 GPRESSURE: 283 -4835.29 -294.076 -125.135 -242.542 -5033.38 -22.0959 -115.567 3.18842 -4327.28 ENERGY: 283 2132.7896 3734.8004 6120.3295 21.4392 -79669.0508 -1209.4973 0.0000 0.0000 0.0000 -68869.1896 0.0000 -68869.1896 -68869.1896 0.0000 -4765.0653 -4731.9864 329585.6008 -4765.0653 -4731.9864 PRESSURE: 284 -4879.62 -242.336 -139.751 -242.336 -5085.03 -5.28183 -139.751 -5.28183 -4395.61 GPRESSURE: 284 -4854.04 -285.341 -127.13 -232.478 -5068.54 -10.9571 -116.625 10.3682 -4328.47 ENERGY: 284 2151.8568 3731.2407 6112.6116 21.8586 -79766.9298 -1169.8209 0.0000 0.0000 0.0000 -68919.1831 0.0000 -68919.1831 -68919.1831 0.0000 -4786.7542 -4750.3499 329585.6008 -4786.7542 -4750.3499 PRESSURE: 285 -4996.78 -224.273 -188.535 -224.273 -5241.44 17.3576 -188.535 17.3576 -4493.5 GPRESSURE: 285 -4886.41 -272.154 -133.367 -216.977 -5157.61 11.3285 -122.198 24.5266 -4339.55 ENERGY: 285 2316.2603 3780.0564 6101.2941 26.8860 -79966.5560 -1069.2660 0.0000 0.0000 0.0000 -68811.3251 0.0000 -68811.3251 -68811.3251 0.0000 -4910.5737 -4794.5244 329585.6008 -4910.5737 -4794.5244 LINE MINIMIZER BRACKET: DX 0.000536538 0.00107308 DU -49.9935 107.858 DUDX -156354 -29471.1 232852 PRESSURE: 286 -4888.31 -239.895 -145.014 -239.895 -5096.67 -2.46894 -145.014 -2.46894 -4401.2 GPRESSURE: 286 -4857.96 -283.533 -127.7 -230.391 -5077.42 -8.42315 -117.027 11.9843 -4329.17 ENERGY: 286 2161.9121 3733.0085 6111.0683 22.1792 -79789.2831 -1159.8736 0.0000 0.0000 0.0000 -68920.9885 0.0000 -68920.9885 -68920.9885 0.0000 -4795.3955 -4754.8510 329585.6008 -4795.3955 -4754.8510 LINE MINIMIZER BRACKET: DX 0.000121649 0.000951427 DU -1.80548 109.663 DUDX -29471.1 -394.124 232852 PRESSURE: 287 -4895.93 -238.06 -149.177 -238.06 -5106.91 -0.304251 -149.177 -0.304251 -4406.48 GPRESSURE: 287 -4860.98 -282.185 -128.17 -228.819 -5084.64 -6.42633 -117.377 13.2536 -4329.74 ENERGY: 287 2171.2772 3735.0583 6109.9101 22.4814 -79806.8016 -1151.8441 0.0000 0.0000 0.0000 -68919.9187 0.0000 -68919.9187 -68919.9187 0.0000 -4803.1053 -4758.4507 329585.6008 -4803.1053 -4758.4507 LINE MINIMIZER BRACKET: DX 0.000121649 9.51427e-05 DU -1.80548 1.06985 DUDX -29471.1 -394.124 22450.2 PRESSURE: 288 -4889.05 -239.715 -145.417 -239.715 -5097.66 -2.25307 -145.417 -2.25307 -4401.71 GPRESSURE: 288 -4858.27 -283.403 -127.734 -230.239 -5078.14 -8.22636 -117.048 12.1096 -4329.25 ENERGY: 288 2162.7892 3733.1871 6110.9506 22.2074 -79791.0443 -1159.0805 0.0000 0.0000 0.0000 -68920.9905 0.0000 -68920.9905 -68920.9905 0.0000 -4796.1416 -4755.2205 329585.6008 -4796.1416 -4755.2205 LINE MINIMIZER BRACKET: DX 9.51427e-06 8.56285e-05 DU -0.00200383 1.07186 DUDX -394.124 1886.34 22450.2 LINE MINIMIZER REDUCING GRADIENT FROM 284954 TO 284.954 PRESSURE: 289 -4924 -244.008 -144.822 -244.008 -5131.03 12.9698 -144.822 12.9698 -4463.67 GPRESSURE: 289 -4855.74 -280.858 -128.838 -231.969 -5078.78 -2.79644 -119.295 17.3601 -4369.7 ENERGY: 289 2145.9194 3721.7997 6102.4475 22.6405 -79911.5902 -1114.9924 0.0000 0.0000 0.0000 -69033.7755 0.0000 -69033.7755 -69033.7755 0.0000 -4839.5670 -4768.0733 329585.6008 -4839.5670 -4768.0733 PRESSURE: 290 -4984.05 -248.892 -145.59 -248.892 -5189.44 27.1484 -145.59 27.1484 -4553.23 GPRESSURE: 290 -4852.39 -279.42 -131.217 -234.988 -5080.68 1.85606 -123.287 22.4446 -4413.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2173.2916 3727.0614 6094.7243 23.8756 -80033.7417 -1063.3127 0.0000 0.0000 0.0000 -69078.1015 0.0000 -69078.1015 -69078.1015 0.0000 -4908.9081 -4782.1996 329585.6008 -4908.9081 -4782.1996 PRESSURE: 291 -5176.96 -262.884 -149.123 -262.884 -5378.97 51.3361 -149.123 51.3361 -4810.59 GPRESSURE: 291 -4839.13 -282.677 -136.32 -248.624 -5085.65 6.63638 -132.686 30.9812 -4505.75 ENERGY: 291 2366.5891 3786.8380 6081.8415 28.5809 -80282.4820 -933.3967 0.0000 0.0000 0.0000 -68952.0293 0.0000 -68952.0293 -68952.0293 0.0000 -5122.1743 -4810.1787 329585.6008 -5122.1743 -4810.1787 LINE MINIMIZER BRACKET: DX 0.000513731 0.00102746 DU -44.326 126.072 DUDX -153527 -18176.1 267014 PRESSURE: 292 -4999.07 -249.975 -145.854 -249.975 -5204.17 29.8535 -145.854 29.8535 -4574.36 GPRESSURE: 292 -4851.59 -279.308 -131.771 -235.81 -5081.25 2.66321 -124.21 23.435 -4422.59 ENERGY: 292 2184.2037 3730.0964 6093.2790 24.2141 -80058.3894 -1051.9963 0.0000 0.0000 0.0000 -69078.5925 0.0000 -69078.5925 -69078.5925 0.0000 -4925.8675 -4785.1416 329585.6008 -4925.8675 -4785.1416 LINE MINIMIZER BRACKET: DX 0.000102746 0.000924716 DU -0.491002 126.563 DUDX -18176.1 9420.81 267014 PRESSURE: 293 -4993.94 -249.611 -145.743 -249.611 -5199.18 28.9703 -145.743 28.9703 -4567.21 GPRESSURE: 293 -4851.83 -279.339 -131.567 -235.529 -5081.06 2.41021 -123.883 23.1181 -4419.55 ENERGY: 293 2180.3805 3729.0166 6093.7546 24.0985 -80050.1896 -1055.7881 0.0000 0.0000 0.0000 -69078.7274 0.0000 -69078.7274 -69078.7274 0.0000 -4920.1105 -4784.1454 329585.6008 -4920.1105 -4784.1454 LINE MINIMIZER BRACKET: DX 6.86624e-05 3.40838e-05 DU -0.625926 0.134923 DUDX -18176.1 245.69 9420.81 LINE MINIMIZER REDUCING GRADIENT FROM 289162 TO 289.162 PRESSURE: 294 -5000.91 -244.387 -127.025 -244.387 -5225.1 31.4665 -127.025 31.4665 -4530.58 GPRESSURE: 294 -4850.19 -271.471 -120.604 -235.688 -5089.14 11.8561 -117.674 29.7166 -4381.27 ENERGY: 294 2175.5467 3715.2997 6085.5655 22.2058 -80168.6066 -1017.3195 0.0000 0.0000 0.0000 -69187.3084 0.0000 -69187.3084 -69187.3084 0.0000 -4918.8624 -4773.5320 329585.6008 -4918.8624 -4773.5320 PRESSURE: 295 -5031.45 -239.889 -107.305 -239.889 -5276.73 36.803 -107.305 36.803 -4523.59 GPRESSURE: 295 -4847.39 -264.737 -108.704 -236.955 -5098.29 22.7529 -110.747 37.8152 -4347.58 ENERGY: 295 2209.0754 3723.8814 6078.6555 22.6589 -80288.2011 -971.6765 0.0000 0.0000 0.0000 -69225.6065 0.0000 -69225.6065 -69225.6065 0.0000 -4943.9215 -4764.4212 329585.6008 -4943.9215 -4764.4212 PRESSURE: 296 -5165.44 -233.547 -65.9625 -233.547 -5458.11 55.8364 -65.9625 55.8364 -4600.63 GPRESSURE: 296 -4840.75 -254.61 -82.866 -242.837 -5121.09 48.9697 -95.2366 58.6504 -4296.2 ENERGY: 296 2393.5790 3806.2069 6067.6285 28.9331 -80532.0616 -859.0675 0.0000 0.0000 0.0000 -69094.7816 0.0000 -69094.7816 -69094.7816 0.0000 -5074.7262 -4752.6790 329585.6008 -5074.7262 -4752.6790 LINE MINIMIZER BRACKET: DX 0.000497155 0.000994311 DU -38.2981 130.825 DUDX -147533 -7565.56 271532 PRESSURE: 297 -5040.49 -239.075 -103.275 -239.075 -5290.19 38.2043 -103.275 38.2043 -4525.82 GPRESSURE: 297 -4846.82 -263.513 -106.23 -237.325 -5100.31 25.104 -109.288 39.6121 -4341.47 ENERGY: 297 2220.4276 3728.2384 6077.3987 22.9911 -80312.3117 -961.7016 0.0000 0.0000 0.0000 -69224.9574 0.0000 -69224.9574 -69224.9574 0.0000 -4952.1666 -4762.8666 329585.6008 -4952.1666 -4762.8666 LINE MINIMIZER BRACKET: DX 0.000497155 9.94311e-05 DU -38.2981 0.649044 DUDX -147533 -7565.56 20261.1 PRESSURE: 298 -5033.76 -239.651 -106.221 -239.651 -5280.18 37.1597 -106.221 37.1597 -4524.09 GPRESSURE: 298 -4847.22 -264.388 -108.037 -237.033 -5098.76 23.3711 -110.35 38.2818 -4345.94 ENERGY: 298 2211.9696 3724.9651 6078.3146 22.7408 -80294.6497 -969.0268 0.0000 0.0000 0.0000 -69225.6865 0.0000 -69225.6865 -69225.6865 0.0000 -4946.0090 -4763.9743 329585.6008 -4946.0090 -4763.9743 LINE MINIMIZER BRACKET: DX 2.66886e-05 7.27425e-05 DU -0.080043 0.729087 DUDX -7565.56 -93.0111 20261.1 LINE MINIMIZER REDUCING GRADIENT FROM 255863 TO 255.863 PRESSURE: 299 -4973.85 -237.798 -117.264 -237.798 -5209.81 47.0544 -117.264 47.0544 -4489.83 GPRESSURE: 299 -4837 -259.575 -101.629 -237.576 -5071.87 39.5564 -108.775 49.0647 -4352.72 ENERGY: 299 2187.5302 3715.0474 6071.6671 23.5801 -80391.2251 -935.1799 0.0000 0.0000 0.0000 -69328.5802 0.0000 -69328.5802 -69328.5802 0.0000 -4891.1638 -4753.8641 329585.6008 -4891.1638 -4753.8641 PRESSURE: 300 -4936.9 -235.683 -128.981 -235.683 -5162.42 58.2987 -128.981 58.2987 -4479.2 GPRESSURE: 300 -4827.45 -254.424 -94.875 -237.408 -5046.17 56.2338 -106.622 60.2379 -4361.69 TIMING: 300 CPU: 3.55899, 0.0103775/step Wall: 3.55899, 0.0103775/step, 0.0106658 hours remaining, 3549.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2198.5974 3718.2845 6065.8847 26.3136 -80489.2189 -895.2155 0.0000 0.0000 0.0000 -69375.3542 0.0000 -69375.3542 -69375.3542 0.0000 -4859.5078 -4745.1033 329585.6008 -4859.5078 -4745.1033 PRESSURE: 301 -4934.48 -230.809 -154.621 -230.809 -5136.05 85.1847 -154.621 85.1847 -4528.2 GPRESSURE: 301 -4812.54 -242.554 -80.8705 -234.806 -4997.7 92.1086 -101.02 84.6736 -4386 ENERGY: 301 2327.9881 3764.5192 6057.2007 38.2055 -80688.8543 -798.1677 0.0000 0.0000 0.0000 -69299.1087 0.0000 -69299.1087 -69299.1087 0.0000 -4866.2415 -4732.0787 329585.6008 -4866.2415 -4732.0787 LINE MINIMIZER BRACKET: DX 0.000512273 0.00102455 DU -46.774 76.2456 DUDX -146024 -36183.3 185612 PRESSURE: 302 -4929.9 -234.94 -132.911 -234.94 -5151.77 62.2954 -132.911 62.2954 -4480.85 GPRESSURE: 302 -4824.55 -252.647 -92.5511 -237.19 -5037.88 61.8548 -105.756 64.0263 -4365.13 ENERGY: 302 2209.9536 3722.2110 6064.1904 27.6505 -80521.5253 -880.8762 0.0000 0.0000 0.0000 -69378.3961 0.0000 -69378.3961 -69378.3961 0.0000 -4854.1745 -4742.5173 329585.6008 -4854.1745 -4742.5173 LINE MINIMIZER BRACKET: DX 0.000167589 0.000856956 DU -3.04188 79.2874 DUDX -36183.3 -139.893 185612 LINE MINIMIZER REDUCING GRADIENT FROM 285826 TO 285.826 PRESSURE: 303 -4886.71 -241.997 -126.737 -241.997 -5096.89 57.7606 -126.737 57.7606 -4436.42 GPRESSURE: 303 -4814.94 -249.637 -93.5387 -238.066 -5013.48 66.3593 -103.104 61.5638 -4359.58 ENERGY: 303 2182.9310 3719.1482 6057.2293 27.1067 -80637.1659 -835.2286 0.0000 0.0000 0.0000 -69485.9793 0.0000 -69485.9793 -69485.9793 0.0000 -4806.6709 -4729.3330 329585.6008 -4806.6709 -4729.3330 PRESSURE: 304 -4866.91 -250.104 -120.237 -250.104 -5067.14 52.7215 -120.237 52.7215 -4416.95 GPRESSURE: 304 -4804.48 -247.363 -93.4441 -239.833 -4991.23 71.3304 -98.9429 59.5389 -4356.33 ENERGY: 304 2188.2115 3730.5953 6051.0435 26.9569 -80754.4050 -783.4804 0.0000 0.0000 0.0000 -69541.0782 0.0000 -69541.0782 -69541.0782 0.0000 -4783.6683 -4717.3464 329585.6008 -4783.6683 -4717.3464 PRESSURE: 305 -4896.42 -268.523 -105.741 -268.523 -5082.45 41.5898 -105.741 41.5898 -4453.08 GPRESSURE: 305 -4780.58 -243.633 -89.6941 -244.78 -4952.01 83.3781 -86.1211 57.6046 -4357.07 ENERGY: 305 2296.8873 3797.1553 6041.1669 27.8023 -80993.1148 -661.6439 0.0000 0.0000 0.0000 -69491.7468 0.0000 -69491.7468 -69491.7468 0.0000 -4810.6512 -4696.5563 329585.6008 -4810.6512 -4696.5563 LINE MINIMIZER BRACKET: DX 0.000468471 0.000936941 DU -55.0989 49.3314 DUDX -173675 -61167.3 167548 PRESSURE: 306 -4865.72 -254.75 -116.65 -254.75 -5061.46 49.8565 -116.65 49.8565 -4416.82 GPRESSURE: 306 -4798.35 -246.252 -92.9962 -240.981 -4980.05 74.2664 -96.1619 58.7153 -4355.56 ENERGY: 306 2204.4796 3742.7566 6048.0499 27.0354 -80817.9670 -753.1642 0.0000 0.0000 0.0000 -69548.8097 0.0000 -69548.8097 -69548.8097 0.0000 -4781.3325 -4711.3195 329585.6008 -4781.3325 -4711.3195 LINE MINIMIZER BRACKET: DX 0.000251761 0.000685181 DU -7.73156 57.0629 DUDX -61167.3 -325.003 167548 PRESSURE: 307 -4866.53 -256.049 -115.595 -256.049 -5061.18 49.0633 -115.595 49.0633 -4418.02 GPRESSURE: 307 -4796.62 -245.962 -92.7601 -241.313 -4977.1 75.1019 -95.2802 58.5328 -4355.46 ENERGY: 307 2210.5423 3746.7943 6047.2769 27.0758 -80835.3322 -744.6088 0.0000 0.0000 0.0000 -69548.2517 0.0000 -69548.2517 -69548.2517 0.0000 -4781.9091 -4709.7279 329585.6008 -4781.9091 -4709.7279 LINE MINIMIZER BRACKET: DX 0.000251761 6.85181e-05 DU -7.73156 0.558021 DUDX -61167.3 -325.003 16299.7 PRESSURE: 308 -4865.76 -254.871 -116.545 -254.871 -5061.4 49.7704 -116.545 49.7704 -4416.89 GPRESSURE: 308 -4798.16 -246.215 -92.9742 -241.005 -4979.74 74.3417 -96.0752 58.6902 -4355.52 ENERGY: 308 2205.0543 3743.1464 6047.9718 27.0391 -80819.6869 -752.3146 0.0000 0.0000 0.0000 -69548.7899 0.0000 -69548.7899 -69548.7899 0.0000 -4781.3488 -4711.1414 329585.6008 -4781.3488 -4711.1414 LINE MINIMIZER BRACKET: DX 0.000251761 6.85181e-06 DU -7.73156 0.0198156 DUDX -61167.3 -325.003 1336.09 PRESSURE: 309 -4865.72 -254.767 -116.643 -254.767 -5061.45 49.851 -116.643 49.851 -4416.83 GPRESSURE: 309 -4798.33 -246.253 -92.997 -240.987 -4980.01 74.277 -96.1558 58.7159 -4355.56 ENERGY: 309 2204.5367 3742.7954 6048.0421 27.0358 -80818.1368 -753.0793 0.0000 0.0000 0.0000 -69548.8061 0.0000 -69548.8061 -69548.8061 0.0000 -4781.3313 -4711.2992 329585.6008 -4781.3313 -4711.2992 LINE MINIMIZER BRACKET: DX 0.000251761 6.85181e-07 DU -7.73156 0.00366462 DUDX -61167.3 -325.003 -158.813 PRESSURE: 310 -4865.72 -254.75 -116.65 -254.75 -5061.46 49.8565 -116.65 49.8565 -4416.82 GPRESSURE: 310 -4798.35 -246.252 -92.9962 -240.981 -4980.05 74.2664 -96.1619 58.7153 -4355.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2204.4796 3742.7566 6048.0499 27.0354 -80817.9670 -753.1642 0.0000 0.0000 0.0000 -69548.8097 0.0000 -69548.8097 -69548.8097 0.0000 -4781.3325 -4711.3195 329585.6008 -4781.3325 -4711.3195 LINE MINIMIZER REDUCING GRADIENT FROM 289261 TO 289.261 PRESSURE: 311 -4879.24 -243.015 -101.275 -243.015 -5076.62 59.1804 -101.275 59.1804 -4394.52 GPRESSURE: 311 -4796.88 -232.81 -100.796 -228.551 -4984.1 86.2148 -101.453 69.1368 -4321.25 ENERGY: 311 2195.8838 3741.4152 6040.1662 23.7842 -80952.6192 -702.5801 0.0000 0.0000 0.0000 -69653.9498 0.0000 -69653.9498 -69653.9498 0.0000 -4783.4578 -4700.7424 329585.6008 -4783.4578 -4700.7424 PRESSURE: 312 -4918.08 -231.48 -86.3399 -231.48 -5117.33 68.5395 -86.3399 68.5395 -4396.97 GPRESSURE: 312 -4795.64 -219.684 -106.857 -216.528 -4991.27 98.3686 -104.827 79.9619 -4289.17 ENERGY: 312 2219.7278 3754.5681 6033.7727 22.5587 -81088.6620 -646.5473 0.0000 0.0000 0.0000 -69704.5820 0.0000 -69704.5820 -69704.5820 0.0000 -4810.7946 -4692.0274 329585.6008 -4810.7946 -4692.0274 PRESSURE: 313 -5069.43 -209.823 -57.0233 -209.823 -5276.11 89.4217 -57.0233 89.4217 -4478.14 GPRESSURE: 313 -4792.06 -195.192 -113.485 -194.012 -5014.8 125.89 -105.729 105.09 -4233.76 ENERGY: 313 2363.8062 3825.0158 6024.1716 27.3239 -81365.0027 -518.0432 0.0000 0.0000 0.0000 -69642.7284 0.0000 -69642.7284 -69642.7284 0.0000 -4941.2303 -4680.2070 329585.6008 -4941.2303 -4680.2070 LINE MINIMIZER BRACKET: DX 0.000456857 0.000913713 DU -50.6322 61.8536 DUDX -170633 -51391.6 186841 PRESSURE: 314 -4942.64 -226.547 -80.0695 -226.547 -5142.85 72.7785 -80.0695 72.7785 -4405.9 GPRESSURE: 314 -4795.17 -214.106 -109.013 -211.408 -4995.34 103.901 -105.781 84.9716 -4276.24 ENERGY: 314 2239.9569 3764.7669 6031.4249 22.7334 -81147.8632 -620.6901 0.0000 0.0000 0.0000 -69709.6710 0.0000 -69709.6710 -69709.6710 0.0000 -4830.4639 -4688.9164 329585.6008 -4830.4639 -4688.9164 LINE MINIMIZER BRACKET: DX 0.000197156 0.000716557 DU -5.089 66.9426 DUDX -51391.6 28.9405 186841 LINE MINIMIZER REDUCING GRADIENT FROM 314870 TO 314.87 PRESSURE: 315 -4912.24 -241.009 -76.8623 -241.009 -5101.89 74.2481 -76.8623 74.2481 -4408.13 GPRESSURE: 315 -4763.3 -236.688 -101.115 -227.441 -4955.75 100.188 -101.743 81.3521 -4277.09 ENERGY: 315 2221.2366 3760.9191 6024.5106 21.3832 -81276.7117 -564.4993 0.0000 0.0000 0.0000 -69813.1615 0.0000 -69813.1615 -69813.1615 0.0000 -4807.4230 -4665.3808 329585.6008 -4807.4230 -4665.3808 PRESSURE: 316 -4910.87 -251.899 -75.3296 -251.899 -5086.74 76.9324 -75.3296 76.9324 -4438.25 GPRESSURE: 316 -4735.53 -256.41 -93.8533 -240.094 -4917.93 97.5366 -98.1635 78.5269 -4281.67 ENERGY: 316 2241.6999 3772.8877 6018.2499 22.3702 -81406.7391 -502.5058 0.0000 0.0000 0.0000 -69854.0372 0.0000 -69854.0372 -69854.0372 0.0000 -4811.9541 -4645.0431 329585.6008 -4811.9541 -4645.0431 PRESSURE: 317 -4998.41 -261.05 -76.8558 -261.05 -5132.7 83.904 -76.8558 83.904 -4581.77 GPRESSURE: 317 -4695.54 -284.866 -80.9345 -252.538 -4845.85 93.5479 -92.2201 73.2757 -4301.52 ENERGY: 317 2399.6707 3844.3697 6008.3582 30.9401 -81671.2026 -360.4326 0.0000 0.0000 0.0000 -69748.2965 0.0000 -69748.2965 -69748.2965 0.0000 -4904.2895 -4614.3008 329585.6008 -4904.2895 -4614.3008 LINE MINIMIZER BRACKET: DX 0.000428187 0.000856375 DU -40.8757 105.741 DUDX -168582 -23104.2 270943 PRESSURE: 318 -4914.21 -253.612 -75.2104 -253.612 -5086.71 77.5266 -75.2104 77.5266 -4447.56 GPRESSURE: 318 -4730.59 -259.969 -92.4564 -242.165 -4910.47 97.0487 -97.5002 77.9635 -4282.97 ENERGY: 318 2250.4817 3777.1829 6017.0759 22.8358 -81432.8820 -489.4014 0.0000 0.0000 0.0000 -69854.7071 0.0000 -69854.7071 -69854.7071 0.0000 -4816.1589 -4641.3462 329585.6008 -4816.1589 -4641.3462 LINE MINIMIZER BRACKET: DX 8.56375e-05 0.000770737 DU -0.669871 106.411 DUDX -23104.2 6077.68 270943 PRESSURE: 319 -4913.37 -253.258 -75.2178 -253.258 -5086.61 77.3918 -75.2178 77.3918 -4445.4 GPRESSURE: 319 -4731.64 -259.21 -92.7481 -241.733 -4912.08 97.1505 -97.6302 78.0809 -4282.64 ENERGY: 319 2248.4285 3776.1897 6017.3299 22.7265 -81427.1449 -492.2867 0.0000 0.0000 0.0000 -69854.7571 0.0000 -69854.7571 -69854.7571 0.0000 -4815.1251 -4642.1231 329585.6008 -4815.1251 -4642.1231 LINE MINIMIZER BRACKET: DX 6.69151e-05 1.87224e-05 DU -0.719865 0.0499936 DUDX -23104.2 -306.39 6077.68 LINE MINIMIZER REDUCING GRADIENT FROM 267205 TO 267.205 PRESSURE: 320 -4818.51 -247.206 -75.5678 -247.206 -5015.67 71.4032 -75.5678 71.4032 -4342.3 GPRESSURE: 320 -4698.35 -259.488 -75.5708 -235.585 -4898.23 94.3616 -81.6032 66.5795 -4250.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2221.9233 3755.2910 6010.8351 20.3651 -81521.8220 -438.4197 0.0000 0.0000 0.0000 -69951.8273 0.0000 -69951.8273 -69951.8273 0.0000 -4725.4921 -4615.6196 329585.6008 -4725.4921 -4615.6196 PRESSURE: 321 -4746.77 -241.57 -74.4722 -241.57 -4968.6 64.815 -74.4722 64.815 -4263.54 GPRESSURE: 321 -4665.8 -259.666 -57.7501 -229.129 -4886.46 91.2444 -64.8562 54.5909 -4220.64 ENERGY: 321 2226.1284 3747.9585 6005.0237 19.0854 -81617.3911 -380.1014 0.0000 0.0000 0.0000 -69999.2965 0.0000 -69999.2965 -69999.2965 0.0000 -4659.6341 -4590.9673 329585.6008 -4659.6341 -4590.9673 PRESSURE: 322 -4673.08 -232.23 -68.0712 -232.23 -4946.13 49.539 -68.0712 49.539 -4178.1 GPRESSURE: 322 -4603.14 -260.331 -20.7511 -215.648 -4869.25 83.5343 -29.5524 28.8022 -4168.13 ENERGY: 322 2328.8846 3774.0429 5995.5343 19.2501 -81811.1166 -249.7422 0.0000 0.0000 0.0000 -69943.1469 0.0000 -69943.1469 -69943.1469 0.0000 -4599.1032 -4546.8383 329585.6008 -4599.1032 -4546.8383 LINE MINIMIZER BRACKET: DX 0.000455201 0.000910402 DU -47.4692 56.1496 DUDX -158800 -49408.4 173817 PRESSURE: 323 -4722.28 -239.276 -73.5396 -239.276 -4955.46 61.5895 -73.5396 61.5895 -4236.24 GPRESSURE: 323 -4651.55 -259.79 -49.6651 -226.223 -4882.02 89.6339 -57.2057 49.0005 -4208.21 ENERGY: 323 2238.0002 3749.0613 6002.6644 18.8277 -81660.1932 -352.7138 0.0000 0.0000 0.0000 -70004.3533 0.0000 -70004.3533 -70004.3533 0.0000 -4637.9918 -4580.5968 329585.6008 -4637.9918 -4580.5968 LINE MINIMIZER BRACKET: DX 0.000202466 0.000707936 DU -5.05681 61.2065 DUDX -49408.4 -333.311 173817 PRESSURE: 324 -4714.83 -238.523 -73.1467 -238.523 -4951.97 60.4491 -73.1467 60.4491 -4227.78 GPRESSURE: 324 -4646.63 -259.857 -46.8118 -225.219 -4880.57 89.0686 -54.5016 47.0403 -4203.94 ENERGY: 324 2243.6189 3750.0811 6001.8728 18.7798 -81675.1946 -342.9244 0.0000 0.0000 0.0000 -70003.7664 0.0000 -70003.7664 -70003.7664 0.0000 -4631.5269 -4577.0478 329585.6008 -4631.5269 -4577.0478 LINE MINIMIZER BRACKET: DX 0.000202466 7.07936e-05 DU -5.05681 0.586888 DUDX -49408.4 -333.311 16897.1 PRESSURE: 325 -4721.49 -239.201 -73.4889 -239.201 -4955.07 61.475 -73.4889 61.475 -4235.36 GPRESSURE: 325 -4651.04 -259.798 -49.3677 -226.124 -4881.87 89.5753 -56.9231 48.8042 -4207.78 ENERGY: 325 2238.5278 3749.1485 6002.5845 18.8220 -81661.6823 -351.7398 0.0000 0.0000 0.0000 -70004.3395 0.0000 -70004.3395 -70004.3395 0.0000 -4637.3076 -4580.2288 329585.6008 -4637.3076 -4580.2288 LINE MINIMIZER BRACKET: DX 0.000202466 7.07936e-06 DU -5.05681 0.0138508 DUDX -49408.4 -333.311 1387.66 PRESSURE: 326 -4722.2 -239.274 -73.5355 -239.274 -4955.42 61.5798 -73.5355 61.5798 -4236.14 GPRESSURE: 326 -4651.5 -259.797 -49.6364 -226.219 -4882.01 89.6297 -57.1785 48.9825 -4208.16 ENERGY: 326 2238.0526 3749.0698 6002.6564 18.8271 -81660.3382 -352.6164 0.0000 0.0000 0.0000 -70004.3486 0.0000 -70004.3486 -70004.3486 0.0000 -4637.9186 -4580.5555 329585.6008 -4637.9186 -4580.5555 LINE MINIMIZER BRACKET: DX 0.000202466 7.07936e-07 DU -5.05681 0.00472988 DUDX -49408.4 -333.311 -161.273 PRESSURE: 327 -4722.28 -239.276 -73.5395 -239.276 -4955.46 61.5895 -73.5395 61.5895 -4236.24 GPRESSURE: 327 -4651.55 -259.79 -49.6651 -226.223 -4882.02 89.6339 -57.2057 49.0005 -4208.21 ENERGY: 327 2238.0002 3749.0613 6002.6644 18.8277 -81660.1932 -352.7138 0.0000 0.0000 0.0000 -70004.3533 0.0000 -70004.3533 -70004.3533 0.0000 -4637.9918 -4580.5968 329585.6008 -4637.9918 -4580.5968 LINE MINIMIZER REDUCING GRADIENT FROM 257004 TO 257.004 PRESSURE: 328 -4661.77 -239.565 -75.0074 -239.565 -4888.45 63.6299 -75.0074 63.6299 -4166.89 GPRESSURE: 328 -4619.72 -257.486 -55.1643 -222.682 -4841.8 95.3726 -62.6711 50.755 -4170.64 ENERGY: 328 2220.4123 3725.4513 5996.9589 17.6769 -81758.6390 -299.6387 0.0000 0.0000 0.0000 -70097.7783 0.0000 -70097.7783 -70097.7783 0.0000 -4572.3708 -4544.0538 329585.6008 -4572.3708 -4544.0538 PRESSURE: 329 -4623.78 -240.069 -77.6474 -240.069 -4842.67 66.2699 -77.6474 66.2699 -4121.78 GPRESSURE: 329 -4589.03 -255.462 -61.3217 -219.364 -4802.43 101.714 -68.3391 53.1852 -4136.97 ENERGY: 329 2228.4219 3715.3298 5992.0275 17.3112 -81857.8697 -242.6689 0.0000 0.0000 0.0000 -70147.4482 0.0000 -70147.4482 -70147.4482 0.0000 -4529.4088 -4509.4765 329585.6008 -4529.4088 -4509.4765 PRESSURE: 330 -4613.41 -241.806 -86.0153 -241.806 -4812.96 72.3829 -86.0153 72.3829 -4103.99 GPRESSURE: 330 -4529.62 -252.351 -75.2738 -213.563 -4724.67 114.966 -79.9042 58.8528 -4080.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2319.3780 3735.6558 5984.8086 18.9318 -82058.0767 -116.3647 0.0000 0.0000 0.0000 -70115.6673 0.0000 -70115.6673 -70115.6673 0.0000 -4510.1203 -4444.8941 329585.6008 -4510.1203 -4444.8941 LINE MINIMIZER BRACKET: DX 0.000449492 0.000898983 DU -49.6699 31.7809 DUDX -159070 -61754.5 132308 PRESSURE: 331 -4611.09 -240.506 -79.8844 -240.506 -4824.3 68.0252 -79.8844 68.0252 -4105.75 GPRESSURE: 331 -4569.94 -254.316 -65.5291 -217.379 -4777.58 105.79 -72.0007 54.8147 -4117.56 ENERGY: 331 2246.6004 3715.9307 5989.3257 17.4866 -81921.3042 -204.3430 0.0000 0.0000 0.0000 -70156.3037 0.0000 -70156.3037 -70156.3037 0.0000 -4513.7155 -4488.3598 329585.6008 -4513.7155 -4488.3598 LINE MINIMIZER BRACKET: DX 0.000285852 0.000613131 DU -8.85556 40.6365 DUDX -61754.5 -42.9307 132308 LINE MINIMIZER REDUCING GRADIENT FROM 253580 TO 253.58 PRESSURE: 332 -4602.82 -247.554 -66.3719 -247.554 -4805.81 67.0484 -66.3719 67.0484 -4156.5 GPRESSURE: 332 -4534.66 -252.61 -63.1258 -214.494 -4734.71 100.461 -69.5777 52.7679 -4118.28 ENERGY: 332 2240.2641 3701.2644 5985.1034 17.6796 -82034.7370 -152.5523 0.0000 0.0000 0.0000 -70242.9778 0.0000 -70242.9778 -70242.9778 0.0000 -4521.7090 -4462.5469 329585.6008 -4521.7090 -4462.5469 PRESSURE: 333 -4615.17 -254.325 -52.6522 -254.325 -4810.1 67.7908 -52.6522 67.7908 -4232.99 GPRESSURE: 333 -4499.87 -251.024 -60.3768 -211.618 -4693.53 96.5726 -66.8135 52.1697 -4123.78 ENERGY: 333 2265.1617 3701.1267 5981.6282 18.3164 -82148.9495 -96.8376 0.0000 0.0000 0.0000 -70279.5541 0.0000 -70279.5541 -70279.5541 0.0000 -4552.7552 -4439.0577 329585.6008 -4552.7552 -4439.0577 PRESSURE: 334 -4700.24 -266.856 -24.912 -266.856 -4886.49 74.5279 -24.912 74.5279 -4461.82 GPRESSURE: 334 -4430.02 -247.963 -54.442 -205.817 -4615.55 92.9723 -60.7922 55.1612 -4147.52 ENERGY: 334 2410.6067 3744.1773 5976.8631 20.8698 -82378.7670 26.6588 0.0000 0.0000 0.0000 -70199.5914 0.0000 -70199.5914 -70199.5914 0.0000 -4682.8495 -4397.6987 329585.6008 -4682.8495 -4397.6987 LINE MINIMIZER BRACKET: DX 0.000440849 0.000881699 DU -36.5764 79.9628 DUDX -139985 -25441 207313 PRESSURE: 335 -4620.53 -255.726 -49.6222 -255.726 -4813.96 68.1836 -49.6222 68.1836 -4253.14 GPRESSURE: 335 -4492.21 -250.647 -59.7368 -210.947 -4684.6 95.9053 -66.1684 52.2254 -4125.57 ENERGY: 335 2274.8329 3703.0302 5980.9652 18.5138 -82173.9958 -84.1032 0.0000 0.0000 0.0000 -70280.7568 0.0000 -70280.7568 -70280.7568 0.0000 -4562.5435 -4434.1254 329585.6008 -4562.5435 -4434.1254 LINE MINIMIZER BRACKET: DX 9.65762e-05 0.000785123 DU -1.2027 81.1655 DUDX -25441 -201.178 207313 LINE MINIMIZER REDUCING GRADIENT FROM 212188 TO 212.188 PRESSURE: 336 -4599.63 -247.573 -49.5624 -247.573 -4801.12 63.0759 -49.5624 63.0759 -4226.99 GPRESSURE: 336 -4471.36 -237.864 -57.5807 -198.367 -4675.98 84.4581 -60.1738 43.2364 -4099 ENERGY: 336 2272.6528 3686.5465 5977.5126 17.6266 -82268.9145 -42.4762 0.0000 0.0000 0.0000 -70357.0524 0.0000 -70357.0524 -70357.0524 0.0000 -4542.5820 -4415.4473 329585.6008 -4542.5820 -4415.4473 PRESSURE: 337 -4596.4 -238.458 -48.8933 -238.458 -4807.29 58.128 -48.8933 58.128 -4223.35 GPRESSURE: 337 -4451.62 -223.489 -55.461 -184.094 -4668.99 73.0817 -54.201 34.3551 -4076.7 ENERGY: 337 2300.5872 3681.9326 5974.7101 17.2393 -82364.4198 2.6092 0.0000 0.0000 0.0000 -70387.3415 0.0000 -70387.3415 -70387.3415 0.0000 -4542.3445 -4399.1034 329585.6008 -4542.3445 -4399.1034 PRESSURE: 338 -4643.43 -217.482 -45.2847 -217.482 -4876.06 48.2536 -45.2847 48.2536 -4283.21 GPRESSURE: 338 -4415.58 -190.25 -51.1757 -151.034 -4659.74 49.9286 -42.2287 16.4407 -4044.41 ENERGY: 338 2446.7777 3708.4997 5970.9992 17.8922 -82556.8058 102.8195 0.0000 0.0000 0.0000 -70309.8176 0.0000 -70309.8176 -70309.8176 0.0000 -4600.9016 -4373.2451 329585.6008 -4600.9016 -4373.2451 LINE MINIMIZER BRACKET: DX 0.000468991 0.000937981 DU -30.2891 77.5239 DUDX -113702 -15455.6 180789 PRESSURE: 339 -4597.91 -236.539 -48.6688 -236.539 -4810.76 57.1136 -48.6688 57.1136 -4225.23 GPRESSURE: 339 -4447.84 -220.443 -55.0251 -181.066 -4667.75 70.7675 -53.0013 32.5505 -4072.65 ENERGY: 339 2309.7879 3682.4388 5974.2263 17.2197 -82383.5548 12.0313 0.0000 0.0000 0.0000 -70387.8508 0.0000 -70387.8508 -70387.8508 0.0000 -4544.6303 -4396.0820 329585.6008 -4544.6303 -4396.0820 LINE MINIMIZER BRACKET: DX 9.37981e-05 0.000844183 DU -0.509307 78.0332 DUDX -15455.6 4175.23 180789 PRESSURE: 340 -4597.52 -236.957 -48.7011 -236.957 -4809.94 57.3186 -48.7011 57.3186 -4224.72 GPRESSURE: 340 -4448.67 -221.107 -55.1011 -181.728 -4668.01 71.2568 -53.2399 32.9275 -4073.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2307.6857 3682.2882 5974.3293 17.2223 -82379.3900 9.9720 0.0000 0.0000 0.0000 -70387.8924 0.0000 -70387.8924 -70387.8924 0.0000 -4544.0615 -4396.7257 329585.6008 -4544.0615 -4396.7257 LINE MINIMIZER BRACKET: DX 7.34115e-05 2.03866e-05 DU -0.550922 0.0416146 DUDX -15455.6 -91.1901 4175.23 LINE MINIMIZER REDUCING GRADIENT FROM 214568 TO 214.568 PRESSURE: 341 -4540.68 -230.404 -58.0084 -230.404 -4751.74 60.8994 -58.0084 60.8994 -4184.11 GPRESSURE: 341 -4435.81 -218.865 -61.5586 -181.76 -4652.3 70.8187 -61.2267 35.4969 -4080.04 ENERGY: 341 2281.8437 3671.1076 5971.3175 16.9999 -82457.0450 50.4977 0.0000 0.0000 0.0000 -70465.2787 0.0000 -70465.2787 -70465.2787 0.0000 -4492.1750 -4389.3828 329585.6008 -4492.1750 -4389.3828 PRESSURE: 342 -4501.31 -224.377 -67.176 -224.377 -4714.74 65.2534 -67.176 65.2534 -4161.93 GPRESSURE: 342 -4422.79 -217.111 -68.0723 -182.19 -4640.39 71.1902 -69.0546 38.9955 -4089.05 ENERGY: 342 2279.9850 3670.9871 5968.8619 17.3435 -82535.0476 94.0335 0.0000 0.0000 0.0000 -70503.8365 0.0000 -70503.8365 -70503.8365 0.0000 -4459.3272 -4384.0772 329585.6008 -4459.3272 -4384.0772 PRESSURE: 343 -4475.62 -213.248 -84.6152 -213.248 -4704.66 75.857 -84.6152 75.857 -4172.88 GPRESSURE: 343 -4396.82 -214.541 -80.8758 -183.547 -4628.58 73.8046 -83.8976 48.2194 -4114.21 ENERGY: 343 2347.8804 3703.6125 5965.5125 19.7009 -82692.4724 190.2796 0.0000 0.0000 0.0000 -70465.4866 0.0000 -70465.4866 -70465.4866 0.0000 -4451.0536 -4379.8692 329585.6008 -4451.0536 -4379.8692 LINE MINIMIZER BRACKET: DX 0.000450982 0.000901964 DU -38.5579 38.3499 DUDX -128433 -42814 127762 PRESSURE: 344 -4488.29 -221.476 -71.7206 -221.476 -4704.25 67.6197 -71.7206 67.6197 -4157.83 GPRESSURE: 344 -4416.34 -216.347 -71.362 -182.475 -4635.96 71.5602 -72.934 40.9766 -4094.55 ENERGY: 344 2288.0563 3675.0698 5967.8261 17.7269 -82574.4089 117.0185 0.0000 0.0000 0.0000 -70508.7113 0.0000 -70508.7113 -70508.7113 0.0000 -4450.1213 -4382.2846 329585.6008 -4450.1213 -4382.2846 LINE MINIMIZER BRACKET: DX 0.000226272 0.000675691 DU -4.87478 43.2247 DUDX -42814 16.5539 127762 LINE MINIMIZER REDUCING GRADIENT FROM 207638 TO 207.638 PRESSURE: 345 -4467.82 -211.34 -68.1446 -211.34 -4666.17 75.7249 -68.1446 75.7249 -4162.05 GPRESSURE: 345 -4420.14 -208.655 -71.2958 -176.575 -4623.94 83.9883 -74.5157 57.8474 -4110.74 ENERGY: 345 2265.9589 3668.1218 5964.8173 18.7572 -82653.7164 153.3641 0.0000 0.0000 0.0000 -70582.6971 0.0000 -70582.6971 -70582.6971 0.0000 -4432.0142 -4384.9412 329585.6008 -4432.0142 -4384.9412 PRESSURE: 346 -4466.33 -200.052 -64.5859 -200.052 -4645.45 83.7086 -64.5859 83.7086 -4185.02 GPRESSURE: 346 -4425.62 -200.037 -71.0894 -169.534 -4613.12 96.7385 -75.8559 75.199 -4129.85 ENERGY: 346 2268.3637 3670.8944 5962.3018 20.3529 -82733.5416 192.7826 0.0000 0.0000 0.0000 -70618.8462 0.0000 -70618.8462 -70618.8462 0.0000 -4432.2662 -4389.5292 329585.6008 -4432.2662 -4389.5292 PRESSURE: 347 -4520.42 -173.892 -57.8439 -173.892 -4654.81 99.9743 -57.8439 99.9743 -4286.49 GPRESSURE: 347 -4441.94 -180.249 -70.8517 -152.024 -4593.81 123.769 -78.4268 112.018 -4175.75 ENERGY: 347 2347.3096 3705.8554 5958.7587 25.3251 -82894.3023 280.9930 0.0000 0.0000 0.0000 -70576.0606 0.0000 -70576.0606 -70576.0606 0.0000 -4487.2377 -4403.8350 329585.6008 -4487.2377 -4403.8350 LINE MINIMIZER BRACKET: DX 0.000447508 0.000895016 DU -36.1491 42.7855 DUDX -123133 -38085.4 134125 PRESSURE: 348 -4471.74 -194.692 -63.0849 -194.692 -4641.7 87.2265 -63.0849 87.2265 -4201.26 GPRESSURE: 348 -4428.6 -195.953 -71.0464 -166.069 -4608.59 102.506 -76.4624 83.068 -4139.28 ENERGY: 348 2277.3099 3675.2516 5961.3448 21.2464 -82769.0895 211.2523 0.0000 0.0000 0.0000 -70622.6845 0.0000 -70622.6845 -70622.6845 0.0000 -4438.2337 -4392.1574 329585.6008 -4438.2337 -4392.1574 LINE MINIMIZER BRACKET: DX 0.000198435 0.000696581 DU -3.83834 46.6239 DUDX -38085.4 -167.118 134125 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 223279 TO 223.279 PRESSURE: 349 -4513.2 -236.468 -90.3555 -236.468 -4623.53 45.4807 -90.3555 45.4807 -4069.92 GPRESSURE: 349 -4456.75 -218.802 -111.361 -183.509 -4599.88 43.2401 -71.2372 36.5913 -4004.5 ENERGY: 349 2674.6199 3701.8723 5957.2354 19.1147 -82824.8958 161.5736 0.0000 0.0000 0.0000 -70310.4800 0.0000 -70310.4800 -70310.4800 0.0000 -4402.2178 -4353.7107 329585.6008 -4402.2178 -4353.7107 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 312.205 DUDX -223279 -223279 523956 PRESSURE: 350 -4468.3 -213.181 -71.4638 -213.181 -4618.49 76.2297 -71.4638 76.2297 -4125.89 GPRESSURE: 350 -4428.85 -208.657 -83.0226 -177.118 -4594.1 84.6641 -75.2144 68.6109 -4071.92 TIMING: 350 CPU: 4.06159, 0.0100521/step Wall: 4.06159, 0.0100521/step, 0.0101917 hours remaining, 3549.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2267.4993 3655.2344 5959.5852 19.0601 -82785.7571 194.2791 0.0000 0.0000 0.0000 -70690.0988 0.0000 -70690.0988 -70690.0988 0.0000 -4404.2249 -4364.9564 329585.6008 -4404.2249 -4364.9564 LINE MINIMIZER BRACKET: DX 0.000608528 0.00143947 DU -67.4143 379.619 DUDX -223279 1311.37 523956 PRESSURE: 351 -4468.02 -211.565 -70.6369 -211.565 -4620.14 77.3906 -70.6369 77.3906 -4132.05 GPRESSURE: 351 -4428.5 -207.613 -81.8252 -176.237 -4595.11 86.4465 -75.3516 70.0375 -4077.62 ENERGY: 351 2263.5760 3656.1807 5959.7407 19.2073 -82784.0929 195.8890 0.0000 0.0000 0.0000 -70689.4993 0.0000 -70689.4993 -70689.4993 0.0000 -4406.7386 -4367.0774 329585.6008 -4406.7386 -4367.0774 LINE MINIMIZER BRACKET: DX 6.08528e-05 0.00143947 DU -0.599583 379.619 DUDX -21056.1 1311.37 523956 PRESSURE: 352 -4468.26 -213.024 -71.3812 -213.024 -4618.65 76.3445 -71.3812 76.3445 -4126.5 GPRESSURE: 352 -4428.82 -208.557 -82.9029 -177.034 -4594.2 84.8402 -75.2282 68.7516 -4072.48 ENERGY: 352 2267.0580 3655.3185 5959.6006 19.0742 -82785.5919 194.4393 0.0000 0.0000 0.0000 -70690.1013 0.0000 -70690.1013 -70690.1013 0.0000 -4404.4688 -4365.1638 329585.6008 -4404.4688 -4365.1638 LINE MINIMIZER BRACKET: DX 5.47676e-05 6.08528e-06 DU -0.602064 0.00248114 DUDX -21056.1 -924.527 1311.37 PRESSURE: 353 -4468.28 -213.079 -71.4097 -213.079 -4618.59 76.3048 -71.4097 76.3048 -4126.29 GPRESSURE: 353 -4428.83 -208.592 -82.9443 -177.063 -4594.16 84.7792 -75.2232 68.7029 -4072.28 ENERGY: 353 2267.2099 3655.2891 5959.5953 19.0693 -82785.6493 194.3837 0.0000 0.0000 0.0000 -70690.1021 0.0000 -70690.1021 -70690.1021 0.0000 -4404.3841 -4365.0918 329585.6008 -4404.3841 -4365.0918 LINE MINIMIZER BRACKET: DX 2.11146e-06 3.97382e-06 DU -0.000811633 0.00329277 DUDX -924.527 -148.691 1311.37 LINE MINIMIZER REDUCING GRADIENT FROM 125421 TO 125.421 PRESSURE: 354 -4471.87 -207.613 -68.1304 -207.613 -4618.46 77.6133 -68.1304 77.6133 -4135.09 GPRESSURE: 354 -4437.97 -203.782 -82.3273 -172.062 -4600.29 83.2906 -72.3882 68.6307 -4085.42 ENERGY: 354 2260.1067 3646.0402 5958.8916 18.7704 -82792.4569 184.5990 0.0000 0.0000 0.0000 -70724.0490 0.0000 -70724.0490 -70724.0490 0.0000 -4408.4731 -4374.5608 329585.6008 -4408.4731 -4374.5608 PRESSURE: 355 -4476.82 -202.044 -64.759 -202.044 -4620.58 78.8522 -64.759 78.8522 -4145.96 GPRESSURE: 355 -4447.25 -198.92 -81.7674 -167.013 -4607.7 81.7813 -69.5541 68.5332 -4099.44 ENERGY: 355 2259.7672 3639.9200 5958.2617 18.7061 -82799.2599 175.1596 0.0000 0.0000 0.0000 -70747.4452 0.0000 -70747.4452 -70747.4452 0.0000 -4414.4547 -4384.7968 329585.6008 -4414.4547 -4384.7968 PRESSURE: 356 -4490.81 -190.536 -57.7573 -190.536 -4631.94 81.1596 -57.7573 81.1596 -4174.03 GPRESSURE: 356 -4466.17 -188.959 -80.8262 -156.695 -4626.71 78.737 -63.9079 68.2816 -4130.28 ENERGY: 356 2279.2465 3637.2216 5957.2588 19.3316 -82812.9861 157.3002 0.0000 0.0000 0.0000 -70762.6274 0.0000 -70762.6274 -70762.6274 0.0000 -4432.2592 -4407.7219 329585.6008 -4432.2592 -4407.7219 PRESSURE: 357 -4535.17 -166.56 -42.7641 -166.56 -4682.53 84.9987 -42.7641 84.9987 -4254.97 GPRESSURE: 357 -4505.57 -168.502 -79.6645 -135.634 -4680.81 72.4696 -52.7478 67.502 -4202.9 ENERGY: 357 2397.8245 3670.9922 5956.7182 24.1102 -82840.6500 125.5970 0.0000 0.0000 0.0000 -70665.4079 0.0000 -70665.4079 -70665.4079 0.0000 -4490.8907 -4463.0918 329585.6008 -4490.8907 -4463.0918 LINE MINIMIZER BRACKET: DX 0.000624948 0.0012499 DU -15.1822 97.2196 DUDX -58070.2 9586.12 146181 PRESSURE: 358 -4488.51 -192.181 -58.7814 -192.181 -4629.77 80.829 -58.7814 80.829 -4169.55 GPRESSURE: 358 -4463.48 -190.374 -80.9573 -158.161 -4623.7 79.1509 -64.7175 68.3029 -4125.7 ENERGY: 358 2274.8661 3636.8224 5957.3769 19.1788 -82811.0446 159.7450 0.0000 0.0000 0.0000 -70763.0554 0.0000 -70763.0554 -70763.0554 0.0000 -4429.2794 -4404.2912 329585.6008 -4429.2794 -4404.2912 LINE MINIMIZER BRACKET: DX 0.000536535 8.84133e-05 DU -15.6101 0.427926 DUDX -58070.2 -8.5346 9586.12 LINE MINIMIZER REDUCING GRADIENT FROM 137096 TO 137.096 PRESSURE: 359 -4490.45 -198.95 -58.4282 -198.95 -4615.69 80.1762 -58.4282 80.1762 -4161.63 GPRESSURE: 359 -4484.8 -202.805 -74.5607 -172.962 -4623.14 81.1943 -59.3798 69.959 -4145.35 ENERGY: 359 2259.6519 3629.7285 5956.1597 18.9371 -82820.4956 141.6625 0.0000 0.0000 0.0000 -70814.3559 0.0000 -70814.3559 -70814.3559 0.0000 -4422.5900 -4417.7626 329585.6008 -4422.5900 -4417.7626 PRESSURE: 360 -4497.21 -204.656 -57.967 -204.656 -4606.38 79.7487 -57.967 79.7487 -4159.75 GPRESSURE: 360 -4507.13 -214.026 -68.1957 -186.461 -4623.42 83.3731 -54.2935 71.7679 -4165.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2258.5791 3630.5029 5955.2596 19.2203 -82830.0750 124.9974 0.0000 0.0000 0.0000 -70841.5157 0.0000 -70841.5157 -70841.5157 0.0000 -4421.1136 -4432.1064 329585.6008 -4421.1136 -4432.1064 PRESSURE: 361 -4524.84 -212.942 -56.6323 -212.942 -4602.11 79.5015 -56.6323 79.5015 -4174.21 GPRESSURE: 361 -4554.58 -232.951 -55.3626 -209.653 -4626.52 88.1119 -44.6247 75.7753 -4209.12 ENERGY: 361 2298.9206 3655.3721 5954.4622 21.3097 -82849.4601 95.8005 0.0000 0.0000 0.0000 -70823.5949 0.0000 -70823.5949 -70823.5949 0.0000 -4433.7210 -4463.4070 329585.6008 -4433.7210 -4463.4070 LINE MINIMIZER BRACKET: DX 0.000462747 0.000925495 DU -27.1598 17.9208 DUDX -84765.1 -32625.8 71119.7 PRESSURE: 362 -4503.83 -207.649 -57.6021 -207.649 -4602.97 79.5396 -57.6021 79.5396 -4161.67 GPRESSURE: 362 -4521.59 -220.409 -64.186 -194.231 -4624.02 84.7575 -51.198 72.9263 -4179 ENERGY: 362 2265.1357 3634.9759 5954.8615 19.6606 -82836.1171 115.2481 0.0000 0.0000 0.0000 -70846.2353 0.0000 -70846.2353 -70846.2353 0.0000 -4422.8215 -4441.5367 329585.6008 -4422.8215 -4441.5367 LINE MINIMIZER BRACKET: DX 0.000290396 0.000635098 DU -4.71954 22.6403 DUDX -32625.8 1.83117 71119.7 LINE MINIMIZER REDUCING GRADIENT FROM 124862 TO 124.862 PRESSURE: 363 -4529.49 -200.759 -64.0589 -200.759 -4632.65 77.2526 -64.0589 77.2526 -4153.26 GPRESSURE: 363 -4552.8 -212.751 -61.0683 -188.782 -4659.47 84.1436 -50.3617 72.0577 -4182.52 ENERGY: 363 2253.9614 3629.9456 5953.8127 18.4110 -82845.1222 97.6078 0.0000 0.0000 0.0000 -70891.3837 0.0000 -70891.3837 -70891.3837 0.0000 -4438.4702 -4464.9308 329585.6008 -4438.4702 -4464.9308 PRESSURE: 364 -4559.11 -193.479 -70.8603 -193.479 -4667.68 75.2231 -70.8603 75.2231 -4150.29 GPRESSURE: 364 -4583.95 -204.698 -58.0872 -182.905 -4696.35 83.8903 -49.78 71.595 -4187.43 ENERGY: 364 2255.6329 3631.2103 5952.9264 17.4505 -82854.2475 81.2709 0.0000 0.0000 0.0000 -70915.7565 0.0000 -70915.7565 -70915.7565 0.0000 -4459.0276 -4489.2419 329585.6008 -4459.0276 -4489.2419 PRESSURE: 365 -4630.28 -177.577 -85.171 -177.577 -4753.47 71.8804 -85.171 71.8804 -4160.71 GPRESSURE: 365 -4646.12 -187.315 -52.184 -169.781 -4774.03 84.4247 -49.0155 71.8244 -4201.52 ENERGY: 365 2297.4077 3652.6698 5951.6531 16.3910 -82872.7427 52.4011 0.0000 0.0000 0.0000 -70902.2201 0.0000 -70902.2201 -70902.2201 0.0000 -4514.8201 -4540.5539 329585.6008 -4514.8201 -4540.5539 LINE MINIMIZER BRACKET: DX 0.000445244 0.000890488 DU -24.3728 13.5365 DUDX -78074.6 -31388 61746.6 PRESSURE: 366 -4581.35 -188.368 -75.5359 -188.368 -4694.3 73.9527 -75.5359 73.9527 -4151.42 GPRESSURE: 366 -4604.95 -199.076 -56.0542 -178.733 -4722 83.8807 -49.4234 71.4634 -4191.59 ENERGY: 366 2263.9876 3635.6183 5952.4216 16.9654 -82860.4913 70.9851 0.0000 0.0000 0.0000 -70920.5133 0.0000 -70920.5133 -70920.5133 0.0000 -4475.6899 -4506.1796 329585.6008 -4475.6899 -4506.1796 LINE MINIMIZER BRACKET: DX 0.000299969 0.000590519 DU -4.75675 18.2932 DUDX -31388 17.0917 61746.6 LINE MINIMIZER REDUCING GRADIENT FROM 151859 TO 151.859 PRESSURE: 367 -4616.89 -195.93 -72.7288 -195.93 -4710.72 72.0585 -72.7288 72.0585 -4213.12 GPRESSURE: 367 -4629.05 -206.403 -56.9535 -187.301 -4732.64 78.2871 -51.95 69.0292 -4240.3 ENERGY: 367 2252.2112 3632.6681 5951.1415 16.1656 -82873.3325 54.8898 0.0000 0.0000 0.0000 -70966.2563 0.0000 -70966.2563 -70966.2563 0.0000 -4513.5764 -4533.9931 329585.6008 -4513.5764 -4533.9931 PRESSURE: 368 -4657.26 -202.845 -70.0458 -202.845 -4732.89 69.896 -70.0458 69.896 -4280.85 GPRESSURE: 368 -4653.29 -213.167 -58.1161 -195.253 -4744.6 72.5512 -54.7911 66.4538 -4290.59 ENERGY: 368 2253.8988 3635.0486 5950.0650 15.9450 -82886.2759 40.2042 0.0000 0.0000 0.0000 -70991.1143 0.0000 -70991.1143 -70991.1143 0.0000 -4556.9985 -4562.8292 329585.6008 -4556.9985 -4562.8292 PRESSURE: 369 -4753.08 -214.641 -65.2401 -214.641 -4794.94 64.8352 -65.2401 64.8352 -4434.31 GPRESSURE: 369 -4702.79 -225.012 -61.4203 -209.296 -4772.99 60.768 -61.6257 60.9219 -4395.93 ENERGY: 369 2297.6650 3655.9020 5948.5642 17.2487 -82912.6930 14.9889 0.0000 0.0000 0.0000 -70978.3241 0.0000 -70978.3241 -70978.3241 0.0000 -4660.7780 -4623.9038 329585.6008 -4660.7780 -4623.9038 LINE MINIMIZER BRACKET: DX 0.000370219 0.000740438 DU -24.8581 12.7902 DUDX -95496 -39120.6 73869.6 PRESSURE: 370 -4688.37 -207.236 -68.2982 -207.236 -4751.88 68.1836 -68.2982 68.1836 -4331.41 GPRESSURE: 370 -4670.47 -217.515 -59.1187 -200.392 -4753.93 68.4436 -56.9907 64.5236 -4326.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2262.9794 3639.8440 5949.4415 16.1329 -82895.4607 30.8344 0.0000 0.0000 0.0000 -70996.2285 0.0000 -70996.2285 -70996.2285 0.0000 -4590.5528 -4583.6203 329585.6008 -4590.5528 -4583.6203 LINE MINIMIZER BRACKET: DX 0.000256819 0.000483618 DU -5.11417 17.9044 DUDX -39120.6 21.8902 73869.6 LINE MINIMIZER REDUCING GRADIENT FROM 138809 TO 138.809 PRESSURE: 371 -4730.35 -202.912 -64.6196 -202.912 -4788.63 71.1708 -64.6196 71.1708 -4363.31 GPRESSURE: 371 -4700.97 -215.796 -65.5858 -200.206 -4782.78 70.7227 -59.4154 69.1687 -4354.47 ENERGY: 371 2253.7482 3631.7558 5948.0220 16.1194 -82905.6851 16.7420 0.0000 0.0000 0.0000 -71039.2976 0.0000 -71039.2976 -71039.2976 0.0000 -4627.4272 -4612.7401 329585.6008 -4627.4272 -4612.7401 PRESSURE: 372 -4776.89 -198.029 -61.1049 -198.029 -4830.12 73.7904 -61.1049 73.7904 -4400.97 GPRESSURE: 372 -4731.6 -213.561 -72.224 -199.493 -4812.01 72.9374 -61.9729 73.6989 -4383.82 ENERGY: 372 2254.7125 3628.7679 5946.8166 16.4981 -82916.0444 3.9343 0.0000 0.0000 0.0000 -71065.3151 0.0000 -71065.3151 -71065.3151 0.0000 -4669.3240 -4642.4753 329585.6008 -4669.3240 -4642.4753 PRESSURE: 373 -4883.55 -186.35 -54.4344 -186.35 -4926.98 78.4569 -54.4344 78.4569 -4493.97 GPRESSURE: 373 -4793.08 -207.35 -85.8106 -196.321 -4871.27 77.7051 -67.3049 82.9357 -4446.92 ENERGY: 373 2287.7317 3637.9156 5945.0170 18.4810 -82937.1092 -17.8389 0.0000 0.0000 0.0000 -71065.8027 0.0000 -71065.8027 -71065.8027 0.0000 -4768.1644 -4703.7553 329585.6008 -4768.1644 -4703.7553 PRESSURE: 374 -5152.73 -156.51 -42.8332 -156.51 -5175.86 84.9436 -42.8332 84.9436 -4751.12 GPRESSURE: 374 -4918.21 -189.537 -114.314 -184.562 -4992.73 88.1198 -79.0579 101.611 -4590.87 ENERGY: 374 2481.7891 3715.4075 5943.5381 27.8279 -82980.9666 -45.8542 0.0000 0.0000 0.0000 -70858.2581 0.0000 -70858.2581 -70858.2581 0.0000 -5026.5716 -4833.9372 329585.6008 -5026.5716 -4833.9372 LINE MINIMIZER BRACKET: DX 0.000743021 0.00148604 DU -0.487669 207.545 DUDX -47003.6 45719.6 234565 PRESSURE: 375 -4828.68 -192.372 -57.6565 -192.372 -4876.94 76.3179 -57.6565 76.3179 -4445.19 GPRESSURE: 375 -4762.71 -210.645 -79.0563 -198.117 -4841.94 75.3685 -64.6364 78.4141 -4415.1 ENERGY: 375 2266.2323 3630.9016 5945.8053 17.2946 -82926.6709 -7.7467 0.0000 0.0000 0.0000 -71074.1837 0.0000 -71074.1837 -71074.1837 0.0000 -4716.9361 -4673.2471 329585.6008 -4716.9361 -4673.2471 LINE MINIMIZER BRACKET: DX 0.000376768 0.000366253 DU -8.86869 8.38102 DUDX -47003.6 -107.043 45719.6 LINE MINIMIZER REDUCING GRADIENT FROM 105729 TO 105.729 PRESSURE: 376 -4839.15 -204.318 -68.9649 -204.318 -4897.66 69.1616 -68.9649 69.1616 -4450.28 GPRESSURE: 376 -4787.32 -217.253 -81.472 -202.817 -4860.71 76.8648 -65.3051 77.4287 -4427.42 ENERGY: 376 2256.4827 3608.0925 5943.2932 16.2270 -82928.5038 -31.1643 0.0000 0.0000 0.0000 -71135.5728 0.0000 -71135.5728 -71135.5728 0.0000 -4729.0310 -4691.8170 329585.6008 -4729.0310 -4691.8170 PRESSURE: 377 -4863.24 -215.432 -81.0188 -215.432 -4931.23 62.2157 -81.0188 62.2157 -4470.68 GPRESSURE: 377 -4812.21 -223.145 -84.395 -206.839 -4880.26 78.9851 -66.3035 77.052 -4442.65 ENERGY: 377 2270.8852 3598.0667 5941.1627 16.3780 -82930.8524 -51.1052 0.0000 0.0000 0.0000 -71155.4650 0.0000 -71155.4650 -71155.4650 0.0000 -4755.0475 -4711.7077 329585.6008 -4755.0475 -4711.7077 PRESSURE: 378 -4951.9 -236.768 -106.629 -236.768 -5036.52 49.9286 -106.629 49.9286 -4557.72 GPRESSURE: 378 -4862.06 -234.855 -91.2876 -214.884 -4921.27 86.2044 -68.682 79.2369 -4482.26 ENERGY: 378 2372.0248 3616.2139 5938.4813 19.9589 -82936.8643 -80.7290 0.0000 0.0000 0.0000 -71070.9144 0.0000 -71070.9144 -71070.9144 0.0000 -4848.7115 -4755.1968 329585.6008 -4848.7115 -4755.1968 LINE MINIMIZER BRACKET: DX 0.000778907 0.00155781 DU -19.8922 84.5506 DUDX -52092.6 1098.61 107674 PRESSURE: 379 -4860.28 -214.374 -79.7882 -214.374 -4927.31 62.8936 -79.7882 62.8936 -4468 GPRESSURE: 379 -4809.78 -222.602 -84.0854 -206.479 -4878.29 78.7405 -66.1985 77.0527 -4441.05 ENERGY: 379 2268.3594 3598.4950 5941.3591 16.3111 -82930.6347 -49.2660 0.0000 0.0000 0.0000 -71155.3761 0.0000 -71155.3761 -71155.3761 0.0000 -4751.8654 -4709.7068 329585.6008 -4751.8654 -4709.7068 LINE MINIMIZER BRACKET: DX 7.78907e-05 0.00155781 DU -0.0888682 84.5506 DUDX -4214.22 1098.61 107674 PRESSURE: 380 -4862.5 -215.182 -80.7209 -215.182 -4930.28 62.3893 -80.7209 62.3893 -4470.01 GPRESSURE: 380 -4811.62 -223.02 -84.3228 -206.76 -4879.79 78.9316 -66.281 77.0587 -4442.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2270.2434 3598.1600 5941.2105 16.3605 -82930.8076 -50.6573 0.0000 0.0000 0.0000 -71155.4906 0.0000 -71155.4906 -71155.4906 0.0000 -4754.2648 -4711.2260 329585.6008 -4754.2648 -4711.2260 LINE MINIMIZER BRACKET: DX 5.87861e-05 1.91047e-05 DU -0.114428 0.0255601 DUDX -4214.22 -204.499 1098.61 PRESSURE: 381 -4862.57 -215.206 -80.7522 -215.206 -4930.37 62.3722 -80.7522 62.3722 -4470.08 GPRESSURE: 381 -4811.68 -223.032 -84.3315 -206.767 -4879.84 78.9369 -66.2849 77.058 -4442.3 ENERGY: 381 2270.3069 3598.1503 5941.2057 16.3622 -82930.8106 -50.7022 0.0000 0.0000 0.0000 -71155.4877 0.0000 -71155.4877 -71155.4877 0.0000 -4754.3410 -4711.2723 329585.6008 -4754.3410 -4711.2723 LINE MINIMIZER BRACKET: DX 5.87861e-05 1.91047e-06 DU -0.114428 0.00291211 DUDX -4214.22 -204.499 -74.1715 PRESSURE: 382 -4862.5 -215.182 -80.7209 -215.182 -4930.28 62.3893 -80.7209 62.3893 -4470.01 GPRESSURE: 382 -4811.62 -223.02 -84.3228 -206.76 -4879.79 78.9316 -66.281 77.0587 -4442.26 ENERGY: 382 2270.2434 3598.1600 5941.2105 16.3605 -82930.8076 -50.6573 0.0000 0.0000 0.0000 -71155.4906 0.0000 -71155.4906 -71155.4906 0.0000 -4754.2648 -4711.2260 329585.6008 -4754.2648 -4711.2260 LINE MINIMIZER REDUCING GRADIENT FROM 107569 TO 107.569 PRESSURE: 383 -4877.19 -214.252 -85.7347 -214.252 -4930.61 63.8095 -85.7347 63.8095 -4532.61 GPRESSURE: 383 -4830.79 -224.027 -78.3033 -206.511 -4876.48 79.4775 -67.0002 74.9498 -4490.98 ENERGY: 383 2262.2594 3585.3094 5938.9975 16.9298 -82938.2852 -71.6281 0.0000 0.0000 0.0000 -71206.4172 0.0000 -71206.4172 -71206.4172 0.0000 -4780.1329 -4732.7480 329585.6008 -4780.1329 -4732.7480 PRESSURE: 384 -4903.96 -213.177 -91.6154 -213.177 -4943.76 65.621 -91.6154 65.621 -4612.62 GPRESSURE: 384 -4850.55 -224.851 -73.0894 -206.145 -4874.67 81.0807 -68.5441 73.8068 -4545 ENERGY: 384 2289.0474 3582.1661 5937.5561 18.6036 -82946.2832 -89.1822 0.0000 0.0000 0.0000 -71208.0922 0.0000 -71208.0922 -71208.0922 0.0000 -4820.1100 -4756.7400 329585.6008 -4820.1100 -4756.7400 PRESSURE: 385 -4994.85 -209.794 -106.432 -209.794 -5008.12 69.3855 -106.432 69.3855 -4823.17 GPRESSURE: 385 -4893.04 -225.224 -65.4498 -204.368 -4875.36 86.5341 -74.4985 73.5224 -4667.25 ENERGY: 385 2447.1745 3604.9797 5937.2702 25.7780 -82963.5326 -114.0564 0.0000 0.0000 0.0000 -71062.3865 0.0000 -71062.3865 -71062.3865 0.0000 -4942.0485 -4811.8814 329585.6008 -4942.0485 -4811.8814 LINE MINIMIZER BRACKET: DX 0.000701816 0.00140363 DU -1.67498 145.706 DUDX -37522.5 33052.1 174676 PRESSURE: 386 -4889.93 -213.716 -88.7446 -213.716 -4936.02 64.7096 -88.7446 64.7096 -4573.18 GPRESSURE: 386 -4841.23 -224.505 -75.4004 -206.348 -4875.32 80.1784 -67.7026 74.1958 -4519.19 ENERGY: 386 2272.2243 3582.4247 5938.1172 17.6775 -82942.4894 -81.4198 0.0000 0.0000 0.0000 -71213.4654 0.0000 -71213.4654 -71213.4654 0.0000 -4799.7110 -4745.2447 329585.6008 -4799.7110 -4745.2447 LINE MINIMIZER BRACKET: DX 0.00037454 0.000327276 DU -7.0482 5.37322 DUDX -37522.5 69.538 33052.1 LINE MINIMIZER REDUCING GRADIENT FROM 116851 TO 116.851 PRESSURE: 387 -4908.54 -204.926 -79.8678 -204.926 -4962.22 65.473 -79.8678 65.473 -4549.29 GPRESSURE: 387 -4861.68 -223.717 -72.3669 -204.629 -4903.27 76.1165 -71.2537 71.7807 -4499.92 ENERGY: 387 2266.8438 3570.6540 5936.3511 18.2031 -82958.4156 -101.8367 0.0000 0.0000 0.0000 -71268.2003 0.0000 -71268.2003 -71268.2003 0.0000 -4806.6846 -4754.9597 329585.6008 -4806.6846 -4754.9597 PRESSURE: 388 -4941.38 -196.505 -71.3232 -196.505 -5001.55 67.0235 -71.3232 67.0235 -4540.08 GPRESSURE: 388 -4883.33 -222.938 -69.5537 -203.011 -4931.77 72.6575 -75.1315 69.8959 -4483.23 ENERGY: 388 2286.1463 3570.4550 5935.2442 19.4073 -82974.9539 -119.2763 0.0000 0.0000 0.0000 -71282.9773 0.0000 -71282.9773 -71282.9773 0.0000 -4827.6702 -4766.1105 329585.6008 -4827.6702 -4766.1105 PRESSURE: 389 -5048.79 -180.495 -54.7058 -180.495 -5118.61 71.5919 -54.7058 71.5919 -4566.13 GPRESSURE: 389 -4929.42 -221.093 -64.0637 -199.736 -4989.61 66.6643 -83.3656 66.899 -4457.71 ENERGY: 389 2398.2970 3604.6519 5934.8649 23.6212 -83009.4565 -145.2218 0.0000 0.0000 0.0000 -71193.2431 0.0000 -71193.2431 -71193.2431 0.0000 -4911.1802 -4792.2471 329585.6008 -4911.1802 -4792.2471 LINE MINIMIZER BRACKET: DX 0.000640077 0.00128015 DU -14.7771 89.7342 DUDX -54163.3 8177.86 131659 PRESSURE: 390 -4936.34 -197.605 -72.4685 -197.605 -4995.67 66.8036 -72.4685 66.8036 -4540.41 GPRESSURE: 390 -4880.49 -223.062 -69.9561 -203.236 -4928.02 73.1043 -74.651 70.1409 -4485.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2282.2237 3569.8240 5935.3516 19.2134 -82972.7649 -117.1643 0.0000 0.0000 0.0000 -71283.3164 0.0000 -71283.3164 -71283.3164 0.0000 -4824.1392 -4764.5782 329585.6008 -4824.1392 -4764.5782 LINE MINIMIZER BRACKET: DX 0.000556364 8.37133e-05 DU -15.1161 0.339068 DUDX -54163.3 45.8786 8177.86 LINE MINIMIZER REDUCING GRADIENT FROM 101289 TO 101.289 PRESSURE: 391 -4931.77 -198.313 -78.0166 -198.313 -4999.33 63.7878 -78.0166 63.7878 -4567.72 GPRESSURE: 391 -4891.57 -228.719 -72.9336 -202.95 -4947.02 62.35 -74.9007 62.8023 -4520.92 ENERGY: 391 2268.5484 3566.7364 5933.4262 18.1977 -82986.0294 -131.1660 0.0000 0.0000 0.0000 -71330.2867 0.0000 -71330.2867 -71330.2867 0.0000 -4832.9378 -4786.5022 329585.6008 -4832.9378 -4786.5022 PRESSURE: 392 -4939.91 -199.113 -83.8588 -199.113 -5014.15 60.5215 -83.8588 60.5215 -4609.01 GPRESSURE: 392 -4904.13 -234.368 -76.5747 -202.775 -4966.87 51.2443 -75.8083 55.1625 -4560.09 ENERGY: 392 2279.9075 3574.2219 5932.0567 17.9953 -82999.8321 -142.5564 0.0000 0.0000 0.0000 -71338.2070 0.0000 -71338.2070 -71338.2070 0.0000 -4854.3564 -4810.3640 329585.6008 -4854.3564 -4810.3640 PRESSURE: 393 -4994.1 -200.658 -96.1609 -200.658 -5078.29 53.5825 -96.1609 53.5825 -4732.94 GPRESSURE: 393 -4933.6 -245.266 -85.8384 -202.447 -5009.97 28.4871 -79.5309 39.5292 -4648.21 ENERGY: 393 2377.5878 3620.9538 5931.1080 20.4152 -83029.0696 -157.5689 0.0000 0.0000 0.0000 -71236.5737 0.0000 -71236.5737 -71236.5737 0.0000 -4935.1080 -4863.9263 329585.6008 -4935.1080 -4863.9263 LINE MINIMIZER BRACKET: DX 0.000657004 0.00131401 DU -7.92031 101.633 DUDX -41822.1 17706.5 137284 PRESSURE: 394 -4936.16 -198.898 -82.0548 -198.898 -5008.62 61.5038 -82.0548 61.5038 -4595.35 GPRESSURE: 394 -4900.24 -232.725 -75.3859 -202.847 -4960.93 54.5666 -75.4345 57.4464 -4548.15 ENERGY: 394 2273.9157 3570.8893 5932.4038 17.9660 -82995.7067 -139.4394 0.0000 0.0000 0.0000 -71339.9712 0.0000 -71339.9712 -71339.9712 0.0000 -4846.7084 -4803.1048 329585.6008 -4846.7084 -4803.1048 LINE MINIMIZER BRACKET: DX 0.000461564 0.00019544 DU -9.68451 1.7642 DUDX -41822.1 -13.221 17706.5 LINE MINIMIZER REDUCING GRADIENT FROM 110298 TO 110.298 PRESSURE: 395 -4932.02 -204.534 -92.9911 -204.534 -4991.04 51.8834 -92.9911 51.8834 -4574.74 GPRESSURE: 395 -4920.96 -237.336 -81.7207 -203.474 -4964.29 45.3398 -78.3532 48.4473 -4547.42 ENERGY: 395 2257.9551 3569.6114 5930.4326 17.4897 -83008.1263 -153.7806 0.0000 0.0000 0.0000 -71386.4182 0.0000 -71386.4182 -71386.4182 0.0000 -4832.5983 -4810.8882 329585.6008 -4832.5983 -4810.8882 PRESSURE: 396 -4940.71 -208.927 -104.771 -208.927 -4986.56 42.5127 -104.771 42.5127 -4568.52 GPRESSURE: 396 -4943.2 -241.128 -88.9645 -203.191 -4969.99 36.5142 -82.1595 39.8645 -4550.34 ENERGY: 396 2267.3398 3577.6562 5929.0584 18.1002 -83021.2220 -165.7658 0.0000 0.0000 0.0000 -71394.8331 0.0000 -71394.8331 -71394.8331 0.0000 -4831.9318 -4821.1787 329585.6008 -4831.9318 -4821.1787 PRESSURE: 397 -4995.65 -214.583 -130.962 -214.583 -5016.5 24.5647 -130.962 24.5647 -4599.13 GPRESSURE: 397 -4991.45 -246.808 -106.484 -200.397 -4987.97 20.282 -92.8025 24.1692 -4566.96 ENERGY: 397 2361.4326 3621.9623 5927.6812 22.7686 -83049.0557 -182.6990 0.0000 0.0000 0.0000 -71297.9099 0.0000 -71297.9099 -71297.9099 0.0000 -4870.4274 -4848.7927 329585.6008 -4870.4274 -4848.7927 LINE MINIMIZER BRACKET: DX 0.000594533 0.00118907 DU -8.41494 96.9232 DUDX -46016.6 17921.1 145038 PRESSURE: 398 -4936.94 -207.816 -101.436 -207.816 -4986.51 45.1068 -101.436 45.1068 -4568.82 GPRESSURE: 398 -4936.77 -240.145 -86.8841 -203.353 -4968.17 38.9359 -81.0435 42.2217 -4549.17 ENERGY: 398 2262.1793 3574.4662 5929.3868 17.8178 -83017.4845 -162.6538 0.0000 0.0000 0.0000 -71396.2882 0.0000 -71396.2882 -71396.2882 0.0000 -4830.7524 -4818.0373 329585.6008 -4830.7524 -4818.0373 LINE MINIMIZER BRACKET: DX 0.000428442 0.00016609 DU -9.87002 1.45508 DUDX -46016.6 93.5311 17921.1 LINE MINIMIZER REDUCING GRADIENT FROM 91250.7 TO 91.2507 PRESSURE: 399 -4939.91 -213.686 -72.6835 -213.686 -4983.27 36.9426 -72.6835 36.9426 -4563.57 GPRESSURE: 399 -4949.16 -243.3 -65.6722 -208.152 -4976.03 35.3916 -62.656 38.5511 -4553.26 ENERGY: 399 2251.9464 3577.0886 5927.2013 17.2135 -83036.7640 -173.8232 0.0000 0.0000 0.0000 -71437.1373 0.0000 -71437.1373 -71437.1373 0.0000 -4828.9188 -4826.1478 329585.6008 -4828.9188 -4826.1478 PRESSURE: 400 -4954.95 -218.693 -44.473 -218.693 -4991.14 28.8853 -44.473 28.8853 -4569.56 GPRESSURE: 400 -4963.96 -245.92 -45.3228 -212.331 -4985.62 32.4469 -45.1728 35.46 -4559.24 TIMING: 400 CPU: 4.5631, 0.0100301/step Wall: 4.5631, 0.0100301/step, 0.0100301 hours remaining, 3549.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2263.3606 3588.5971 5925.3786 17.0413 -83056.5737 -183.1469 0.0000 0.0000 0.0000 -71445.3429 0.0000 -71445.3429 -71445.3429 0.0000 -4838.5538 -4836.2712 329585.6008 -4838.5538 -4836.2712 PRESSURE: 401 -5021.54 -227.423 9.88003 -227.423 -5039.93 13.0546 9.88003 13.0546 -4614.93 GPRESSURE: 401 -5001.17 -250.674 -7.71075 -219.926 -5009.93 28.3923 -13.4154 30.9394 -4576.25 ENERGY: 401 2350.4693 3638.3075 5922.7154 18.0283 -83097.8230 -196.1609 0.0000 0.0000 0.0000 -71364.4634 0.0000 -71364.4634 -71364.4634 0.0000 -4892.1338 -4862.4483 329585.6008 -4892.1338 -4862.4483 LINE MINIMIZER BRACKET: DX 0.000626715 0.00125343 DU -8.20558 80.8795 DUDX -39047.3 12878.5 116068 PRESSURE: 402 -4950.1 -217.503 -51.4096 -217.503 -4988.18 30.8945 -51.4096 30.8945 -4567.02 GPRESSURE: 402 -4960.06 -245.296 -50.2802 -211.329 -4983.09 33.1422 -49.416 36.1961 -4557.58 ENERGY: 402 2258.5220 3584.9145 5925.7984 17.0433 -83051.6137 -181.0083 0.0000 0.0000 0.0000 -71446.3438 0.0000 -71446.3438 -71446.3438 0.0000 -4835.0987 -4833.5763 329585.6008 -4835.0987 -4833.5763 LINE MINIMIZER BRACKET: DX 0.00047133 0.000155385 DU -9.20651 1.00093 DUDX -39047.3 24.4461 12878.5 LINE MINIMIZER REDUCING GRADIENT FROM 90681.1 TO 90.6811 PRESSURE: 403 -4970.67 -218.159 -54.9515 -218.159 -5000.48 30.802 -54.9515 30.802 -4608.85 GPRESSURE: 403 -4972.41 -241.209 -63.3165 -207.346 -4994.85 34.6323 -62.623 38.611 -4594.19 ENERGY: 403 2251.3595 3584.6984 5923.1699 16.2598 -83072.3067 -189.3599 0.0000 0.0000 0.0000 -71486.1790 0.0000 -71486.1790 -71486.1790 0.0000 -4860.0018 -4853.8142 329585.6008 -4860.0018 -4853.8142 PRESSURE: 404 -5001.73 -218.71 -59.3553 -218.71 -5023.2 29.8121 -59.3553 29.8121 -4661.28 GPRESSURE: 404 -4986.48 -236.914 -77.3143 -203.208 -5008.67 35.4235 -76.7863 40.2476 -4632.51 ENERGY: 404 2262.2953 3592.2716 5920.9193 15.9083 -83093.5936 -195.9024 0.0000 0.0000 0.0000 -71498.1015 0.0000 -71498.1015 -71498.1015 0.0000 -4895.4030 -4875.8867 329585.6008 -4895.4030 -4875.8867 PRESSURE: 405 -5095.43 -220.169 -70.6083 -220.169 -5099.31 25.1864 -70.6083 25.1864 -4797.55 GPRESSURE: 405 -5019.88 -228.393 -108.054 -195.12 -5041.98 34.9823 -107.872 41.2525 -4713.76 ENERGY: 405 2339.0990 3630.7749 5917.6479 16.7042 -83137.7994 -203.4078 0.0000 0.0000 0.0000 -71436.9811 0.0000 -71436.9811 -71436.9811 0.0000 -4997.4270 -4925.2060 329585.6008 -4997.4270 -4925.2060 LINE MINIMIZER BRACKET: DX 0.000592529 0.00118506 DU -11.9225 61.1204 DUDX -43723.9 3640.25 99840.3 PRESSURE: 406 -4998.08 -218.644 -58.8918 -218.644 -5020.43 29.952 -58.8918 29.952 -4655.51 GPRESSURE: 406 -4984.93 -237.337 -75.8881 -203.612 -5007.16 35.3761 -75.3443 40.1188 -4628.55 ENERGY: 406 2260.3829 3591.1638 5921.1267 15.9227 -83091.3962 -195.3304 0.0000 0.0000 0.0000 -71498.1304 0.0000 -71498.1304 -71498.1304 0.0000 -4891.3416 -4873.5479 329585.6008 -4891.3416 -4873.5479 LINE MINIMIZER BRACKET: DX 0.000533276 5.92529e-05 DU -11.9514 0.0288971 DUDX -43723.9 -1115.93 3640.25 PRESSURE: 407 -4999.36 -218.659 -59.0576 -218.659 -5021.39 29.9054 -59.0576 29.9054 -4657.51 GPRESSURE: 407 -4985.49 -237.182 -76.3894 -203.463 -5007.69 35.3943 -75.8501 40.1661 -4629.93 ENERGY: 407 2261.0276 3591.5404 5921.0541 15.9172 -83092.1696 -195.5315 0.0000 0.0000 0.0000 -71498.1618 0.0000 -71498.1618 -71498.1618 0.0000 -4892.7541 -4874.3708 329585.6008 -4892.7541 -4874.3708 LINE MINIMIZER BRACKET: DX 2.06165e-05 3.86364e-05 DU -0.0313818 0.0602789 DUDX -1115.93 538.287 3640.25 PRESSURE: 408 -4999.19 -218.665 -59.0348 -218.665 -5021.27 29.9101 -59.0348 29.9101 -4657.25 GPRESSURE: 408 -4985.41 -237.209 -76.3228 -203.489 -5007.63 35.3908 -75.7827 40.1587 -4629.75 ENERGY: 408 2260.9421 3591.4907 5921.0636 15.9179 -83092.0697 -195.5054 0.0000 0.0000 0.0000 -71498.1609 0.0000 -71498.1609 -71498.1609 0.0000 -4892.5703 -4874.2648 329585.6008 -4892.5703 -4874.2648 LINE MINIMIZER BRACKET: DX 2.69298e-06 3.86364e-05 DU -0.000920294 0.0602789 DUDX 322.241 538.287 3640.25 PRESSURE: 409 -4999.36 -218.659 -59.0576 -218.659 -5021.39 29.9054 -59.0576 29.9054 -4657.51 GPRESSURE: 409 -4985.49 -237.182 -76.3894 -203.463 -5007.69 35.3943 -75.8501 40.1661 -4629.93 ENERGY: 409 2261.0276 3591.5404 5921.0541 15.9172 -83092.1696 -195.5315 0.0000 0.0000 0.0000 -71498.1618 0.0000 -71498.1618 -71498.1618 0.0000 -4892.7541 -4874.3708 329585.6008 -4892.7541 -4874.3708 LINE MINIMIZER REDUCING GRADIENT FROM 105272 TO 105.272 PRESSURE: 410 -5017.76 -233.853 -58.7161 -233.853 -5036.34 23.4803 -58.7161 23.4803 -4658.82 GPRESSURE: 410 -4999.47 -242.592 -74.3951 -210.709 -5022.41 28.9719 -74.4428 33.406 -4635.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2256.3628 3587.0825 5918.1383 15.0672 -83113.9523 -203.0426 0.0000 0.0000 0.0000 -71540.3441 0.0000 -71540.3441 -71540.3441 0.0000 -4904.3050 -4885.8488 329585.6008 -4904.3050 -4885.8488 PRESSURE: 411 -5047.14 -248.418 -58.517 -248.418 -5062.39 17.1499 -58.517 17.1499 -4672.6 GPRESSURE: 411 -5014.46 -247.46 -72.594 -217.424 -5038.83 22.878 -73.2407 26.9551 -4644.14 ENERGY: 411 2268.8362 3589.9338 5915.8155 14.8700 -83136.6917 -208.4997 0.0000 0.0000 0.0000 -71555.7360 0.0000 -71555.7360 -71555.7360 0.0000 -4927.3777 -4899.1426 329585.6008 -4927.3777 -4899.1426 PRESSURE: 412 -5137.82 -275.978 -59.2446 -275.978 -5146.1 5.15599 -59.2446 5.15599 -4737.09 GPRESSURE: 412 -5046.35 -255.935 -70.3102 -229.639 -5075.08 12.0289 -72.1968 15.3661 -4668.76 ENERGY: 412 2345.2973 3617.5543 5912.9044 16.2066 -83184.2277 -213.1228 0.0000 0.0000 0.0000 -71505.3879 0.0000 -71505.3879 -71505.3879 0.0000 -5007.0034 -4930.0635 329585.6008 -5007.0034 -4930.0635 LINE MINIMIZER BRACKET: DX 0.000529676 0.00105935 DU -15.3919 50.3481 DUDX -54307.5 -3393.53 98359.2 PRESSURE: 413 -5054.25 -251.245 -58.5137 -251.245 -5068.73 15.9474 -58.5137 15.9474 -4676.8 GPRESSURE: 413 -5017.49 -248.357 -72.2757 -218.695 -5042.12 21.7475 -73.0467 25.7543 -4646.11 ENERGY: 413 2273.3890 3591.3811 5915.4222 14.9036 -83141.2609 -209.3424 0.0000 0.0000 0.0000 -71555.5073 0.0000 -71555.5073 -71555.5073 0.0000 -4933.2626 -4901.9081 329585.6008 -4933.2626 -4901.9081 LINE MINIMIZER BRACKET: DX 0.000529676 0.000105935 DU -15.3919 0.22868 DUDX -54307.5 -3393.53 6784.99 PRESSURE: 414 -5049.25 -249.291 -58.5052 -249.291 -5064.27 16.7867 -58.5052 16.7867 -4673.86 GPRESSURE: 414 -5015.36 -247.744 -72.4866 -217.822 -5039.81 22.5365 -73.1694 26.5925 -4644.75 ENERGY: 414 2270.1547 3590.3451 5915.6928 14.8778 -83138.0797 -208.7661 0.0000 0.0000 0.0000 -71555.7754 0.0000 -71555.7754 -71555.7754 0.0000 -4929.1222 -4899.9754 329585.6008 -4929.1222 -4899.9754 LINE MINIMIZER BRACKET: DX 3.2374e-05 7.35612e-05 DU -0.0394388 0.268119 DUDX -3393.53 -282.873 6784.99 PRESSURE: 415 -5049.73 -249.486 -58.5131 -249.486 -5064.72 16.7001 -58.5131 16.7001 -4674.13 GPRESSURE: 415 -5015.56 -247.804 -72.4727 -217.908 -5040.05 22.4554 -73.1644 26.5067 -4644.88 ENERGY: 415 2270.4632 3590.4423 5915.6652 14.8798 -83138.3950 -208.8255 0.0000 0.0000 0.0000 -71555.7699 0.0000 -71555.7699 -71555.7699 0.0000 -4929.5240 -4900.1649 329585.6008 -4929.5240 -4900.1649 LINE MINIMIZER BRACKET: DX 3.2374e-05 7.35612e-06 DU -0.0394388 0.00553494 DUDX -3393.53 -282.873 423.875 PRESSURE: 416 -5049.31 -249.318 -58.5053 -249.318 -5064.33 16.7729 -58.5053 16.7729 -4673.9 GPRESSURE: 416 -5015.39 -247.752 -72.484 -217.834 -5039.85 22.5234 -73.1677 26.5789 -4644.77 ENERGY: 416 2270.1967 3590.3583 5915.6890 14.8780 -83138.1245 -208.7742 0.0000 0.0000 0.0000 -71555.7767 0.0000 -71555.7767 -71555.7767 0.0000 -4929.1790 -4900.0032 329585.6008 -4929.1790 -4900.0032 LINE MINIMIZER BRACKET: DX 1.00495e-06 6.35117e-06 DU -0.00130801 0.00684295 DUDX -282.873 -186.335 423.875 PRESSURE: 417 -5049.35 -249.336 -58.5047 -249.336 -5064.37 16.7635 -58.5047 16.7635 -4673.92 GPRESSURE: 417 -5015.41 -247.758 -72.4814 -217.842 -5039.87 22.5147 -73.1656 26.5697 -4644.78 ENERGY: 417 2270.2232 3590.3666 5915.6867 14.8782 -83138.1504 -208.7794 0.0000 0.0000 0.0000 -71555.7751 0.0000 -71555.7751 -71555.7751 0.0000 -4929.2121 -4900.0182 329585.6008 -4929.2121 -4900.0182 LINE MINIMIZER BRACKET: DX 1.00495e-06 6.35117e-07 DU -0.00130801 0.00166904 DUDX -282.873 -186.335 -125.328 PRESSURE: 418 -5049.31 -249.318 -58.5053 -249.318 -5064.33 16.7729 -58.5053 16.7729 -4673.9 GPRESSURE: 418 -5015.39 -247.752 -72.484 -217.834 -5039.85 22.5234 -73.1677 26.5789 -4644.77 ENERGY: 418 2270.1967 3590.3583 5915.6890 14.8780 -83138.1245 -208.7742 0.0000 0.0000 0.0000 -71555.7767 0.0000 -71555.7767 -71555.7767 0.0000 -4929.1790 -4900.0032 329585.6008 -4929.1790 -4900.0032 LINE MINIMIZER REDUCING GRADIENT FROM 95121.4 TO 95.1214 PRESSURE: 419 -5054.68 -252.83 -59.1049 -252.83 -5066.47 27.0416 -59.1049 27.0416 -4702.21 GPRESSURE: 419 -5027.64 -249.948 -64.2493 -222.783 -5049.14 36.0555 -70.3804 35.4922 -4673.82 ENERGY: 419 2256.3203 3587.7183 5913.0309 15.0007 -83154.6176 -212.7348 0.0000 0.0000 0.0000 -71595.2823 0.0000 -71595.2823 -71595.2823 0.0000 -4941.1198 -4916.8650 329585.6008 -4941.1198 -4916.8650 PRESSURE: 420 -5070.37 -256.664 -60.4568 -256.664 -5078.44 37.496 -60.4568 37.496 -4741.01 GPRESSURE: 420 -5040.71 -252.564 -56.7457 -228.108 -5059.41 49.9697 -68.4193 44.7674 -4704.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2258.5479 3591.9379 5910.7002 15.4818 -83171.8324 -214.8401 0.0000 0.0000 0.0000 -71610.0048 0.0000 -71610.0048 -71610.0048 0.0000 -4963.2714 -4934.9889 329585.6008 -4963.2714 -4934.9889 PRESSURE: 421 -5132.97 -264.781 -65.2333 -264.781 -5132.16 58.9254 -65.2333 58.9254 -4849.56 GPRESSURE: 421 -5069.51 -258.641 -43.7279 -239.425 -5083.14 78.8993 -66.8615 64.3358 -4772.27 ENERGY: 421 2311.8494 3620.8226 5906.9579 17.5033 -83208.5431 -213.3291 0.0000 0.0000 0.0000 -71564.7390 0.0000 -71564.7390 -71564.7390 0.0000 -5038.2286 -4974.9751 329585.6008 -5038.2286 -4974.9751 LINE MINIMIZER BRACKET: DX 0.00054523 0.00109046 DU -14.7226 45.2658 DUDX -49797.5 -4300.47 87431.1 PRESSURE: 422 -5074.74 -257.454 -60.7981 -257.454 -5082.03 39.5587 -60.7981 39.5587 -4750.02 GPRESSURE: 422 -5043.42 -253.125 -55.3143 -229.203 -5061.6 52.7454 -68.1096 46.6133 -4711.27 ENERGY: 422 2260.9372 3593.6019 5910.2718 15.6205 -83175.3644 -215.0356 0.0000 0.0000 0.0000 -71609.9686 0.0000 -71609.9686 -71609.9686 0.0000 -4968.9278 -4938.7631 329585.6008 -4968.9278 -4938.7631 LINE MINIMIZER BRACKET: DX 0.00054523 0.000109046 DU -14.7226 0.036262 DUDX -49797.5 -4300.47 4823.8 PRESSURE: 423 -5072.34 -257.056 -60.6143 -257.056 -5080.08 38.4671 -60.6143 38.4671 -4745.14 GPRESSURE: 423 -5041.96 -252.85 -56.0809 -228.641 -5060.45 51.2714 -68.2734 45.6368 -4707.81 ENERGY: 423 2259.5759 3592.6762 5910.4998 15.5444 -83173.4717 -214.9403 0.0000 0.0000 0.0000 -71610.1155 0.0000 -71610.1155 -71610.1155 0.0000 -4965.8502 -4936.7384 329585.6008 -4965.8502 -4936.7384 LINE MINIMIZER BRACKET: DX 5.06096e-05 5.84364e-05 DU -0.110712 0.146974 DUDX -4300.47 -67.023 4823.8 LINE MINIMIZER REDUCING GRADIENT FROM 82169.5 TO 82.1695 PRESSURE: 424 -5075.59 -249.791 -64.3958 -249.791 -5079.01 34.0106 -64.3958 34.0106 -4751.78 GPRESSURE: 424 -5049.06 -250.775 -62.7072 -227.126 -5065.16 48.0834 -74.3806 40.2531 -4718.54 ENERGY: 424 2253.4622 3584.6042 5907.5898 15.7334 -83191.9847 -216.8169 0.0000 0.0000 0.0000 -71647.4119 0.0000 -71647.4119 -71647.4119 0.0000 -4968.7930 -4944.2515 329585.6008 -4968.7930 -4944.2515 PRESSURE: 425 -5087.31 -242.339 -68.5695 -242.339 -5085.93 29.7484 -68.5695 29.7484 -4766.84 GPRESSURE: 425 -5056.97 -248.68 -69.6686 -225.656 -5070.39 45.2065 -80.8659 35.1406 -4730.53 ENERGY: 425 2257.8645 3581.9771 5904.9690 16.4436 -83211.1330 -217.2834 0.0000 0.0000 0.0000 -71667.1622 0.0000 -71667.1622 -71667.1622 0.0000 -4980.0277 -4952.6281 329585.6008 -4980.0277 -4952.6281 PRESSURE: 426 -5135.81 -226.569 -77.7323 -226.569 -5123.57 22.2847 -77.7323 22.2847 -4822.53 GPRESSURE: 426 -5074.86 -244.182 -84.1527 -222.583 -5082.23 40.907 -94.5712 26.1795 -4758.49 ENERGY: 426 2298.4663 3592.9969 5900.6803 19.3510 -83251.3455 -213.8822 0.0000 0.0000 0.0000 -71653.7331 0.0000 -71653.7331 -71653.7331 0.0000 -5027.3009 -4971.8592 329585.6008 -5027.3009 -4971.8592 LINE MINIMIZER BRACKET: DX 0.000559865 0.00111973 DU -19.7503 13.4291 DUDX -50937.9 -19595.2 43527.9 PRESSURE: 427 -5098.84 -237.555 -71.236 -237.555 -5094.14 27.2527 -71.236 27.2527 -4780.51 GPRESSURE: 427 -5062.29 -247.319 -74.0214 -224.697 -5073.8 43.6336 -84.9535 32.1476 -4738.68 ENERGY: 427 2265.9054 3583.0773 5903.4992 17.1376 -83223.3393 -216.8537 0.0000 0.0000 0.0000 -71670.5736 0.0000 -71670.5736 -71670.5736 0.0000 -4991.1659 -4958.2564 329585.6008 -4991.1659 -4958.2564 LINE MINIMIZER BRACKET: DX 0.000347301 0.000772429 DU -3.41132 16.8404 DUDX -19595.2 -84.7148 43527.9 PRESSURE: 428 -5101.74 -236.47 -71.8303 -236.47 -5096.39 26.7189 -71.8303 26.7189 -4783.91 GPRESSURE: 428 -5063.4 -247.004 -74.9843 -224.478 -5074.59 43.3131 -85.8633 31.5092 -4740.48 ENERGY: 428 2268.2485 3583.6057 5903.1891 17.3177 -83226.0361 -216.6824 0.0000 0.0000 0.0000 -71670.3576 0.0000 -71670.3576 -71670.3576 0.0000 -4994.0154 -4959.4915 329585.6008 -4994.0154 -4959.4915 LINE MINIMIZER BRACKET: DX 0.000347301 7.72429e-05 DU -3.41132 0.215981 DUDX -19595.2 -84.7148 4262.66 PRESSURE: 429 -5099.12 -237.455 -71.2884 -237.455 -5094.36 27.2118 -71.2884 27.2118 -4780.84 GPRESSURE: 429 -5062.39 -247.296 -74.1104 -224.683 -5073.88 43.6142 -85.0382 32.0957 -4738.86 ENERGY: 429 2266.1306 3583.1255 5903.4679 17.1552 -83223.6061 -216.8378 0.0000 0.0000 0.0000 -71670.5648 0.0000 -71670.5648 -71670.5648 0.0000 -4991.4411 -4958.3765 329585.6008 -4991.4411 -4958.3765 LINE MINIMIZER BRACKET: DX 0.000347301 7.72429e-06 DU -3.41132 0.00877836 DUDX -19595.2 -84.7148 350 PRESSURE: 430 -5098.87 -237.54 -71.2378 -237.54 -5094.17 27.2477 -71.2378 27.2477 -4780.54 GPRESSURE: 430 -5062.3 -247.312 -74.0268 -224.691 -5073.81 43.6309 -84.9591 32.1413 -4738.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2265.9278 3583.0821 5903.4960 17.1393 -83223.3658 -216.8521 0.0000 0.0000 0.0000 -71670.5726 0.0000 -71670.5726 -71670.5726 0.0000 -4991.1930 -4958.2681 329585.6008 -4991.1930 -4958.2681 LINE MINIMIZER BRACKET: DX 0.000347301 7.72429e-07 DU -3.41132 0.000910514 DUDX -19595.2 -84.7148 -41.2649 PRESSURE: 431 -5098.84 -237.555 -71.236 -237.555 -5094.14 27.2527 -71.236 27.2527 -4780.51 GPRESSURE: 431 -5062.29 -247.319 -74.0214 -224.697 -5073.8 43.6336 -84.9535 32.1477 -4738.68 ENERGY: 431 2265.9054 3583.0773 5903.4992 17.1376 -83223.3393 -216.8537 0.0000 0.0000 0.0000 -71670.5735 0.0000 -71670.5735 -71670.5735 0.0000 -4991.1659 -4958.2564 329585.6008 -4991.1659 -4958.2564 LINE MINIMIZER REDUCING GRADIENT FROM 100873 TO 100.873 PRESSURE: 432 -5110.07 -245.677 -70.9615 -245.677 -5097.25 26.3044 -70.9615 26.3044 -4768.51 GPRESSURE: 432 -5068.07 -255.809 -73.7384 -231.636 -5075.83 38.7288 -83.1786 28.583 -4728.8 ENERGY: 432 2264.5742 3575.5333 5900.9387 17.7893 -83250.8135 -216.7064 0.0000 0.0000 0.0000 -71708.6844 0.0000 -71708.6844 -71708.6844 0.0000 -4991.9420 -4957.5671 329585.6008 -4991.9420 -4957.5671 PRESSURE: 433 -5130.65 -253.332 -70.4342 -253.332 -5109.59 24.8579 -70.4342 24.8579 -4768.28 GPRESSURE: 433 -5074.47 -263.949 -73.2232 -238.277 -5078.61 33.5096 -81.2449 24.6684 -4722.04 ENERGY: 433 2277.6673 3573.4633 5898.8059 18.8277 -83279.2989 -214.9963 0.0000 0.0000 0.0000 -71725.5310 0.0000 -71725.5310 -71725.5310 0.0000 -5002.8394 -4958.3730 329585.6008 -5002.8394 -4958.3730 PRESSURE: 434 -5199.37 -267.133 -68.9383 -267.133 -5160.46 20.9846 -68.9383 20.9846 -4802.37 GPRESSURE: 434 -5088.71 -279.131 -71.7442 -250.681 -5084.9 22.6629 -77.2217 16.2582 -4716.95 ENERGY: 434 2346.5682 3585.7659 5895.7598 21.9635 -83338.6500 -206.7647 0.0000 0.0000 0.0000 -71695.3573 0.0000 -71695.3573 -71695.3573 0.0000 -5054.0652 -4963.5178 329585.6008 -5054.0652 -4963.5178 LINE MINIMIZER BRACKET: DX 0.000486019 0.000972039 DU -16.8465 30.1737 DUDX -56539 -12530.4 74640.3 PRESSURE: 435 -5138.24 -255.47 -70.2858 -255.47 -5114.66 24.3761 -70.2858 24.3761 -4770.32 GPRESSURE: 435 -5076.38 -266.245 -73.0767 -240.16 -5079.36 31.9803 -80.7144 23.5012 -4720.59 ENERGY: 435 2284.0827 3573.8824 5898.2695 19.1942 -83287.5926 -214.2112 0.0000 0.0000 0.0000 -71726.3751 0.0000 -71726.3751 -71726.3751 0.0000 -5007.7415 -4958.7753 329585.6008 -5007.7415 -4958.7753 LINE MINIMIZER BRACKET: DX 0.000139769 0.00083227 DU -0.844105 31.0178 DUDX -12530.4 69.572 74640.3 LINE MINIMIZER REDUCING GRADIENT FROM 111358 TO 111.358 PRESSURE: 436 -5141.93 -253.457 -69.1903 -253.457 -5133.2 32.5538 -69.1903 32.5538 -4785.07 GPRESSURE: 436 -5080.77 -261.583 -65.0412 -235.764 -5098.56 35.5352 -72.6178 30.231 -4732.59 ENERGY: 436 2278.0184 3566.9789 5896.1371 19.3694 -83316.7075 -211.8631 0.0000 0.0000 0.0000 -71768.0669 0.0000 -71768.0669 -71768.0669 0.0000 -5020.0657 -4970.6383 329585.6008 -5020.0657 -4970.6383 PRESSURE: 437 -5154.82 -251.564 -68.1539 -251.564 -5162.03 40.7487 -68.1539 40.7487 -4810.38 GPRESSURE: 437 -5084.87 -257.042 -57.0581 -231.502 -5118.59 39.2273 -64.5947 37.0831 -4746.08 ENERGY: 437 2283.8545 3565.3180 5894.2965 19.8862 -83346.7025 -207.7962 0.0000 0.0000 0.0000 -71791.1436 0.0000 -71791.1436 -71791.1436 0.0000 -5042.4081 -4983.1783 329585.6008 -5042.4081 -4983.1783 PRESSURE: 438 -5208.28 -247.663 -66.835 -247.663 -5250.3 56.8945 -66.835 56.8945 -4892.76 GPRESSURE: 438 -5092.3 -247.945 -41.7677 -222.997 -5160.69 46.6765 -49.2885 50.8129 -4777.67 ENERGY: 438 2331.6549 3577.7655 5891.4993 22.0352 -83409.4344 -194.3161 0.0000 0.0000 0.0000 -71780.7956 0.0000 -71780.7956 -71780.7956 0.0000 -5117.1142 -5010.2239 329585.6008 -5117.1142 -5010.2239 LINE MINIMIZER BRACKET: DX 0.000456453 0.000912905 DU -23.0767 10.348 DUDX -70838.3 -29971.7 53142 PRESSURE: 439 -5169.98 -250.124 -67.5413 -250.124 -5189.42 46.6168 -67.5413 46.6168 -4835.48 GPRESSURE: 439 -5087.72 -253.698 -51.3874 -228.365 -5133.64 41.8967 -58.916 42.0428 -4756.95 ENERGY: 439 2295.5953 3567.4013 5893.1445 20.4873 -83369.0954 -203.7443 0.0000 0.0000 0.0000 -71796.2113 0.0000 -71796.2113 -71796.2113 0.0000 -5064.9619 -4992.7710 329585.6008 -5064.9619 -4992.7710 LINE MINIMIZER BRACKET: DX 0.000331195 0.00058171 DU -5.06771 15.4157 DUDX -29971.7 -53.6911 53142 LINE MINIMIZER REDUCING GRADIENT FROM 113737 TO 113.737 PRESSURE: 440 -5161.89 -248.02 -77.8776 -248.02 -5164.71 39.1228 -77.8776 39.1228 -4793.74 GPRESSURE: 440 -5092.63 -252.114 -58.3846 -230.965 -5116.94 34.0823 -66.5929 35.6582 -4735.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2286.3761 3564.1330 5891.4259 17.9869 -83395.7549 -199.8033 0.0000 0.0000 0.0000 -71835.6364 0.0000 -71835.6364 -71835.6364 0.0000 -5040.1157 -4981.6717 329585.6008 -5040.1157 -4981.6717 PRESSURE: 441 -5164.67 -244.756 -88.1081 -244.756 -5150.13 31.1102 -88.1081 31.1102 -4762.66 GPRESSURE: 441 -5099.15 -249.398 -65.0228 -232.501 -5100.83 26.1922 -73.8974 29.1988 -4715.46 ENERGY: 441 2291.4592 3566.2374 5890.1812 16.4641 -83423.3251 -194.1320 0.0000 0.0000 0.0000 -71853.1152 0.0000 -71853.1152 -71853.1152 0.0000 -5025.8201 -4971.8128 329585.6008 -5025.8201 -4971.8128 PRESSURE: 442 -5202.17 -234.285 -108.581 -234.285 -5151.85 13.6782 -108.581 13.6782 -4732.51 GPRESSURE: 442 -5116.4 -240.098 -77.3992 -232.016 -5070.84 10.1292 -87.5747 16.0437 -4680.07 ENERGY: 442 2343.8901 3586.5642 5888.7691 16.0742 -83481.4091 -177.3286 0.0000 0.0000 0.0000 -71823.4402 0.0000 -71823.4402 -71823.4402 0.0000 -5028.8416 -4955.7697 329585.6008 -5028.8416 -4955.7697 LINE MINIMIZER BRACKET: DX 0.00044352 0.000887039 DU -17.4788 29.675 DUDX -64149.4 -14945.4 81679.8 PRESSURE: 443 -5167.79 -243.515 -91.1718 -243.515 -5147.72 28.5604 -91.1718 28.5604 -4755.24 GPRESSURE: 443 -5101.56 -248.326 -66.9138 -232.768 -5096.02 23.7582 -75.9956 27.2079 -4709.63 ENERGY: 443 2295.8928 3567.9735 5889.8829 16.1806 -83432.0719 -192.0213 0.0000 0.0000 0.0000 -71854.1634 0.0000 -71854.1634 -71854.1634 0.0000 -5023.5857 -4969.0692 329585.6008 -5023.5857 -4969.0692 LINE MINIMIZER BRACKET: DX 0.000136956 0.000750084 DU -1.04821 30.7232 DUDX -14945.4 115.984 81679.8 PRESSURE: 444 -5167.44 -243.64 -90.8761 -243.64 -5147.9 28.7802 -90.8761 28.7802 -4755.93 GPRESSURE: 444 -5101.31 -248.433 -66.7374 -232.74 -5096.48 23.9653 -75.7973 27.3704 -4710.2 ENERGY: 444 2295.3889 3567.7768 5889.9111 16.2051 -83431.1880 -192.2401 0.0000 0.0000 0.0000 -71854.1461 0.0000 -71854.1461 -71854.1461 0.0000 -5023.7580 -4969.3322 329585.6008 -5023.7580 -4969.3322 LINE MINIMIZER BRACKET: DX 1.36956e-05 0.000750084 DU -0.0172514 30.7232 DUDX -1387.35 115.984 81679.8 PRESSURE: 445 -5167.75 -243.532 -91.1378 -243.532 -5147.74 28.5794 -91.1378 28.5794 -4755.31 GPRESSURE: 445 -5101.53 -248.34 -66.8918 -232.769 -5096.07 23.7758 -75.9713 27.2211 -4709.68 ENERGY: 445 2295.8418 3567.9536 5889.8857 16.1830 -83431.9841 -192.0432 0.0000 0.0000 0.0000 -71854.1632 0.0000 -71854.1632 -71854.1632 0.0000 -5023.6033 -4969.0964 329585.6008 -5023.6033 -4969.0964 LINE MINIMIZER BRACKET: DX 1.36956e-06 0.000750084 DU -0.000145452 30.7232 DUDX -34.3306 115.984 81679.8 LINE MINIMIZER REDUCING GRADIENT FROM 99821.3 TO 99.8213 PRESSURE: 446 -5141.69 -221.506 -91.4445 -221.506 -5157.82 28.6721 -91.4445 28.6721 -4749.75 GPRESSURE: 446 -5092.75 -229.559 -70.9077 -214.137 -5116.4 24.2916 -78.3688 26.8077 -4717.97 ENERGY: 446 2282.5475 3567.7175 5888.8124 15.2945 -83459.5683 -184.7938 0.0000 0.0000 0.0000 -71889.9901 0.0000 -71889.9901 -71889.9901 0.0000 -5016.4198 -4975.7045 329585.6008 -5016.4198 -4975.7045 PRESSURE: 447 -5124.01 -198.882 -91.9762 -198.882 -5178 29.4643 -91.9762 29.4643 -4753.63 GPRESSURE: 447 -5084.36 -210.057 -75.2605 -194.927 -5138.57 25.4852 -81.2054 27.0949 -4727.73 ENERGY: 447 2282.9344 3573.1348 5887.9692 14.9646 -83487.8387 -176.0599 0.0000 0.0000 0.0000 -71904.8956 0.0000 -71904.8956 -71904.8956 0.0000 -5018.5440 -4983.5566 329585.6008 -5018.5440 -4983.5566 PRESSURE: 448 -5113.42 -152.073 -94.158 -152.073 -5248.24 33.3277 -94.158 33.3277 -4790.42 GPRESSURE: 448 -5068.27 -169.188 -85.3652 -155.05 -5187.98 30.0769 -88.5857 29.8396 -4752.35 ENERGY: 448 2325.4461 3600.8804 5886.9090 16.0646 -83546.5731 -153.8817 0.0000 0.0000 0.0000 -71871.1547 0.0000 -71871.1547 -71871.1547 0.0000 -5050.6919 -5002.8670 329585.6008 -5050.6919 -5002.8670 LINE MINIMIZER BRACKET: DX 0.000461631 0.000923262 DU -14.9055 33.7408 DUDX -54898.6 -9553.43 82831 PRESSURE: 449 -5121.32 -194.133 -92.134 -194.133 -5183.44 29.7299 -92.134 29.7299 -4755.57 GPRESSURE: 449 -5082.6 -205.945 -76.2214 -190.887 -5143.4 25.8323 -81.8641 27.2548 -4729.9 ENERGY: 449 2284.7417 3574.9636 5887.8203 14.9680 -83493.7543 -174.0587 0.0000 0.0000 0.0000 -71905.3194 0.0000 -71905.3194 -71905.3194 0.0000 -5020.1108 -4985.3005 329585.6008 -5020.1108 -4985.3005 LINE MINIMIZER BRACKET: DX 9.56677e-05 0.000827594 DU -0.423762 34.1646 DUDX -9553.43 -95.1576 82831 LINE MINIMIZER REDUCING GRADIENT FROM 88125.7 TO 88.1257 PRESSURE: 450 -5124.75 -206.215 -81.4184 -206.215 -5172.68 34.6238 -81.4184 34.6238 -4763.05 GPRESSURE: 450 -5092.16 -219.042 -72.3617 -205.351 -5133.99 30.2372 -78.031 31.7906 -4736.77 TIMING: 450 CPU: 5.05931, 0.00992422/step Wall: 5.05931, 0.00992422/step, 0.00978638 hours remaining, 3549.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2278.7806 3578.1596 5886.3424 14.2457 -83532.4344 -164.2952 0.0000 0.0000 0.0000 -71939.2013 0.0000 -71939.2013 -71939.2013 0.0000 -5020.1581 -4987.6371 329585.6008 -5020.1581 -4987.6371 PRESSURE: 451 -5136.24 -217.527 -70.332 -217.527 -5169.62 39.5082 -70.332 39.5082 -4777.94 GPRESSURE: 451 -5102.83 -231.439 -68.2528 -219.201 -5125.6 34.7311 -74.0489 36.3635 -4744.44 ENERGY: 451 2283.1231 3585.8477 5885.1183 13.7892 -83571.8616 -153.3030 0.0000 0.0000 0.0000 -71957.2864 0.0000 -71957.2864 -71957.2864 0.0000 -5027.9316 -4990.9559 329585.6008 -5027.9316 -4990.9559 PRESSURE: 452 -5182.8 -237.779 -47.1823 -237.779 -5186.03 49.3508 -47.1823 49.3508 -4829.53 GPRESSURE: 452 -5126.87 -254.067 -59.405 -244.988 -5111.13 44.0393 -65.6821 45.7714 -4761.74 ENERGY: 452 2322.7457 3614.7235 5883.4218 13.6471 -83652.6650 -127.4130 0.0000 0.0000 0.0000 -71945.5398 0.0000 -71945.5398 -71945.5398 0.0000 -5066.1205 -4999.9109 329585.6008 -5066.1205 -4999.9109 LINE MINIMIZER BRACKET: DX 0.000475098 0.000950196 DU -18.0851 11.7466 DUDX -54731.5 -21233.1 46179.3 PRESSURE: 453 -5147.62 -224.305 -63.1936 -224.305 -5171.54 42.5495 -63.1936 42.5495 -4791.09 GPRESSURE: 453 -5110.11 -238.934 -65.5901 -227.657 -5120.68 37.5664 -71.5018 39.2485 -4749.62 ENERGY: 453 2291.1835 3593.0266 5884.4746 13.6345 -83597.1150 -145.6984 0.0000 0.0000 0.0000 -71960.4941 0.0000 -71960.4941 -71960.4941 0.0000 -5036.7480 -4993.4674 329585.6008 -5036.7480 -4993.4674 LINE MINIMIZER BRACKET: DX 0.000300274 0.000649922 DU -3.20764 14.9542 DUDX -21233.1 4.39796 46179.3 LINE MINIMIZER REDUCING GRADIENT FROM 101825 TO 101.825 PRESSURE: 454 -5158.18 -220.935 -74.08 -220.935 -5192.88 49.198 -74.08 49.198 -4784.3 GPRESSURE: 454 -5118.69 -234.526 -77.2892 -227.789 -5139.23 44.15 -83.2453 43.6692 -4751.45 ENERGY: 454 2285.9450 3599.9772 5882.7580 13.4307 -83643.6914 -133.4501 0.0000 0.0000 0.0000 -71995.0306 0.0000 -71995.0306 -71995.0306 0.0000 -5045.1205 -5003.1251 329585.6008 -5045.1205 -5003.1251 PRESSURE: 455 -5176.91 -216.859 -84.6132 -216.859 -5222.76 55.9198 -84.6132 55.9198 -4786.27 GPRESSURE: 455 -5127.85 -229.664 -88.4937 -227.448 -5158.97 50.8919 -94.5781 48.1894 -4754.8 ENERGY: 455 2293.1688 3611.7499 5881.2646 13.4699 -83690.9637 -119.8098 0.0000 0.0000 0.0000 -72011.1203 0.0000 -72011.1203 -72011.1203 0.0000 -5061.9834 -5013.8731 329585.6008 -5061.9834 -5013.8731 PRESSURE: 456 -5238.2 -206.55 -104.736 -206.55 -5308.28 69.9014 -104.736 69.9014 -4816.41 GPRESSURE: 456 -5147.22 -218.5 -109.511 -225.287 -5201.97 65.2359 -116.171 57.7641 -4765.91 ENERGY: 456 2345.0872 3649.6977 5879.0552 14.2115 -83787.5946 -88.0994 0.0000 0.0000 0.0000 -71987.6424 0.0000 -71987.6424 -71987.6424 0.0000 -5120.9615 -5038.3670 329585.6008 -5120.9615 -5038.3670 LINE MINIMIZER BRACKET: DX 0.000429239 0.000858478 DU -16.0897 23.478 DUDX -58991.4 -16017.7 70573.5 PRESSURE: 457 -5185.75 -215.203 -88.4042 -215.203 -5235.98 58.4751 -88.4042 58.4751 -4789.21 GPRESSURE: 457 -5131.24 -227.78 -92.4942 -227.229 -5166.57 53.4771 -98.6545 49.9342 -4756.41 ENERGY: 457 2298.9914 3617.3146 5880.7748 13.5423 -83708.5704 -114.4076 0.0000 0.0000 0.0000 -72012.3548 0.0000 -72012.3548 -72012.3548 0.0000 -5070.3139 -5018.0720 329585.6008 -5070.3139 -5018.0720 LINE MINIMIZER BRACKET: DX 0.000158544 0.000699935 DU -1.2345 24.7125 DUDX -16017.7 -99.0076 70573.5 LINE MINIMIZER REDUCING GRADIENT FROM 106878 TO 106.878 PRESSURE: 458 -5168.16 -215.552 -88.8584 -215.552 -5218.3 51.4735 -88.8584 51.4735 -4795.4 GPRESSURE: 458 -5124.74 -227.304 -90.8957 -227.203 -5157.83 44.8519 -94.9497 40.2471 -4774.67 ENERGY: 458 2290.4757 3620.3179 5878.8006 13.7637 -83752.2612 -99.9445 0.0000 0.0000 0.0000 -72048.8478 0.0000 -72048.8478 -72048.8478 0.0000 -5060.6200 -5019.0769 329585.6008 -5060.6200 -5019.0769 PRESSURE: 459 -5158.61 -215.698 -89.3152 -215.698 -5209.3 44.5126 -89.3152 44.5126 -4810.63 GPRESSURE: 459 -5118.55 -226.807 -89.3768 -227.14 -5149.79 36.2369 -91.3995 30.5246 -4794.16 ENERGY: 459 2292.2882 3627.1665 5877.0041 14.1814 -83796.8025 -84.0468 0.0000 0.0000 0.0000 -72070.2091 0.0000 -72070.2091 -72070.2091 0.0000 -5059.5122 -5020.8355 329585.6008 -5059.5122 -5020.8355 PRESSURE: 460 -5162.66 -215.73 -89.8334 -215.73 -5216.99 31.2344 -89.8334 31.2344 -4867.01 GPRESSURE: 460 -5106.17 -226.076 -86.1632 -227.227 -5135.41 19.5416 -84.3109 11.421 -4835.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2327.0854 3652.3395 5873.9443 15.6300 -83887.9317 -47.6608 0.0000 0.0000 0.0000 -72066.5933 0.0000 -72066.5933 -72066.5933 0.0000 -5082.2196 -5025.7197 329585.6008 -5082.2196 -5025.7197 LINE MINIMIZER BRACKET: DX 0.00041339 0.00082678 DU -21.3613 3.61579 DUDX -70061 -33021.5 41959.7 PRESSURE: 461 -5156.52 -215.783 -89.5397 -215.783 -5208.48 38.5974 -89.5397 38.5974 -4831.32 GPRESSURE: 461 -5113.02 -226.474 -87.9162 -227.171 -5143.19 28.8307 -88.2022 22.0901 -4812.11 ENERGY: 461 2302.5099 3636.3990 5875.5655 14.7181 -83836.6843 -68.7601 0.0000 0.0000 0.0000 -72076.2519 0.0000 -72076.2519 -72076.2519 0.0000 -5065.4409 -5022.7717 329585.6008 -5065.4409 -5022.7717 LINE MINIMIZER BRACKET: DX 0.000365044 0.000461736 DU -6.04283 9.65863 DUDX -33021.5 -82.7614 41959.7 LINE MINIMIZER REDUCING GRADIENT FROM 102843 TO 102.843 PRESSURE: 462 -5130.39 -211.846 -81.9759 -211.846 -5185.07 34.0385 -81.9759 34.0385 -4808.9 GPRESSURE: 462 -5110.27 -223.555 -83.1351 -221.89 -5142.74 25.0063 -85.1487 21.4482 -4795.76 ENERGY: 462 2292.5921 3633.2772 5873.4805 15.1356 -83873.9652 -53.8866 0.0000 0.0000 0.0000 -72113.3664 0.0000 -72113.3664 -72113.3664 0.0000 -5041.4525 -5016.2537 329585.6008 -5041.4525 -5016.2537 PRESSURE: 463 -5111.53 -207.808 -74.4001 -207.808 -5169.12 29.234 -74.4001 29.234 -4794.6 GPRESSURE: 463 -5107.56 -220.704 -78.5474 -216.732 -5142.49 21.1588 -82.2926 20.7194 -4780.13 ENERGY: 463 2289.5727 3633.1499 5871.5338 15.7153 -83911.9219 -37.7560 0.0000 0.0000 0.0000 -72139.7063 0.0000 -72139.7063 -72139.7063 0.0000 -5025.0854 -5010.0587 329585.6008 -5025.0854 -5010.0587 PRESSURE: 464 -5094.78 -199.336 -59.205 -199.336 -5158.93 18.9464 -59.205 18.9464 -4789.48 GPRESSURE: 464 -5101.38 -215.033 -69.9471 -206.638 -5141.91 13.4583 -77.1111 19.0761 -4750.14 ENERGY: 464 2304.2670 3641.8423 5868.0525 17.3684 -83989.3221 -1.5114 0.0000 0.0000 0.0000 -72159.3033 0.0000 -72159.3033 -72159.3033 0.0000 -5014.3975 -4997.8121 329585.6008 -5014.3975 -4997.8121 PRESSURE: 465 -5145.76 -182.146 -29.4249 -182.146 -5226.03 -3.73306 -29.4249 -3.73306 -4873.12 GPRESSURE: 465 -5086.39 -204.91 -55.4156 -188.516 -5140.57 -1.59314 -69.2686 15.2668 -4695.03 ENERGY: 465 2417.6754 3694.7578 5862.6950 22.6832 -84151.7087 88.7345 0.0000 0.0000 0.0000 -72065.1628 0.0000 -72065.1628 -72065.1628 0.0000 -5081.6358 -4973.9956 329585.6008 -5081.6358 -4973.9956 LINE MINIMIZER BRACKET: DX 0.000827019 0.00165404 DU -19.5971 94.1405 DUDX -50388.2 2659.4 112081 PRESSURE: 466 -5095.18 -200.249 -60.7042 -200.249 -5158.62 19.9803 -60.7042 19.9803 -4788.51 GPRESSURE: 466 -5102.02 -215.638 -70.7531 -207.678 -5141.95 14.195 -77.5747 19.2178 -4752.99 ENERGY: 466 2301.5496 3640.4378 5868.3760 17.1732 -83981.4513 -5.3847 0.0000 0.0000 0.0000 -72159.2993 0.0000 -72159.2993 -72159.2993 0.0000 -5014.1028 -4998.9890 329585.6008 -5014.1028 -4998.9890 LINE MINIMIZER BRACKET: DX 8.27019e-05 0.00165404 DU -0.00402353 94.1405 DUDX -2683.52 2659.4 112081 LINE MINIMIZER REDUCING GRADIENT FROM 129687 TO 129.687 PRESSURE: 467 -5071.75 -199.654 -76.3858 -199.654 -5146.74 22.1668 -76.3858 22.1668 -4796.36 GPRESSURE: 467 -5066.68 -204.103 -85.0985 -199.784 -5126.93 20.0016 -92.2179 20.7287 -4751.43 ENERGY: 467 2299.9847 3629.7472 5863.8016 17.5217 -84073.9809 33.7652 0.0000 0.0000 0.0000 -72229.1605 0.0000 -72229.1605 -72229.1605 0.0000 -5004.9490 -4981.6802 329585.6008 -5004.9490 -4981.6802 PRESSURE: 468 -5084.22 -198.197 -90.7281 -198.197 -5171.25 24.4723 -90.7281 24.4723 -4839.93 GPRESSURE: 468 -5031.12 -192.928 -98.9666 -192.556 -5112.53 25.839 -106.319 21.9211 -4751.57 ENERGY: 468 2330.1935 3633.0656 5859.9641 18.2850 -84169.4751 79.3537 0.0000 0.0000 0.0000 -72248.6133 0.0000 -72248.6133 -72248.6133 0.0000 -5031.7975 -4965.0728 329585.6008 -5031.7975 -4965.0728 PRESSURE: 469 -5214.12 -191.903 -116.874 -191.903 -5327.08 29.867 -116.874 29.867 -5030.78 GPRESSURE: 469 -4955.91 -170.83 -126.384 -179.209 -5082.64 37.6098 -133.917 23.5265 -4752.92 ENERGY: 469 2487.6271 3682.0309 5854.5193 21.1390 -84369.0528 192.8631 0.0000 0.0000 0.0000 -72130.8735 0.0000 -72130.8735 -72130.8735 0.0000 -5190.6621 -4930.4917 329585.6008 -5190.6621 -4930.4917 LINE MINIMIZER BRACKET: DX 0.000731836 0.00146367 DU -19.4528 117.74 DUDX -61226 8464.13 154440 PRESSURE: 470 -5080.87 -198.438 -89.0595 -198.438 -5166.36 24.1882 -89.0595 24.1882 -4832.82 GPRESSURE: 470 -5035.5 -194.278 -97.3098 -193.412 -5114.24 25.1376 -104.642 21.7976 -4751.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2324.8509 3631.9187 5860.3883 18.1702 -84157.8053 73.4842 0.0000 0.0000 0.0000 -72248.9931 0.0000 -72248.9931 -72248.9931 0.0000 -5026.6855 -4967.0866 329585.6008 -5026.6855 -4967.0866 LINE MINIMIZER BRACKET: DX 0.000643459 8.83775e-05 DU -19.8326 0.379876 DUDX -61226 -41.0419 8464.13 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 143462 TO 143.462 PRESSURE: 471 -5202.06 -276.118 39.0091 -276.118 -4806.36 -70.3146 39.0091 -70.3146 -4639.11 GPRESSURE: 471 -5380 -296.796 30.7641 -276.332 -5023.96 -71.0933 91.0438 -16.9043 -4886.41 ENERGY: 471 3757.7839 3845.8597 5863.4858 19.9777 -84095.2126 53.0322 0.0000 0.0000 0.0000 -70555.0733 0.0000 -70555.0733 -70555.0733 0.0000 -4882.5132 -5096.7871 329585.6008 -4882.5132 -5096.7871 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 1693.92 DUDX -143462 -143462 961208 PRESSURE: 472 -5049.93 -215.343 -73.5806 -215.343 -5096.48 12.3994 -73.5806 12.3994 -4766.89 GPRESSURE: 472 -5043.27 -214.678 -80.7825 -211.306 -5086.57 11.0827 -79.0229 15.4581 -4739.51 ENERGY: 472 2305.8351 3613.5584 5859.6718 15.8690 -84149.6078 68.3008 0.0000 0.0000 0.0000 -72286.3727 0.0000 -72286.3727 -72286.3727 0.0000 -4971.0976 -4956.4475 329585.6008 -4971.0976 -4956.4475 LINE MINIMIZER BRACKET: DX 0.000527471 0.00356853 DU -37.3795 1731.3 DUDX -143462 1615.82 961208 PRESSURE: 473 -5052.4 -213.74 -75.1311 -213.74 -5103.16 13.5937 -75.1311 13.5937 -4772.94 GPRESSURE: 473 -5041.99 -212.732 -82.4244 -209.61 -5089.13 12.4781 -81.5682 16.0845 -4740.32 ENERGY: 473 2304.9769 3614.7957 5859.7289 16.0645 -84150.4275 68.7836 0.0000 0.0000 0.0000 -72286.0778 0.0000 -72286.0778 -72286.0778 0.0000 -4976.1638 -4957.1468 329585.6008 -4976.1638 -4957.1468 LINE MINIMIZER BRACKET: DX 5.27471e-05 0.00356853 DU -0.29481 1731.3 DUDX -12859.2 1615.82 961208 PRESSURE: 474 -5050.21 -215.168 -73.7533 -215.168 -5097.23 12.5338 -73.7533 12.5338 -4767.56 GPRESSURE: 474 -5043.13 -214.464 -80.9653 -211.12 -5086.86 11.2394 -79.3067 15.5286 -4739.59 ENERGY: 474 2305.7084 3613.6905 5859.6780 15.8906 -84149.7046 68.3546 0.0000 0.0000 0.0000 -72286.3824 0.0000 -72286.3824 -72286.3824 0.0000 -4971.6660 -4956.5275 329585.6008 -4971.6660 -4956.5275 LINE MINIMIZER BRACKET: DX 4.68324e-05 5.91467e-06 DU -0.304599 0.00978915 DUDX -12859.2 -6.92537 1615.82 LINE MINIMIZER REDUCING GRADIENT FROM 70870.2 TO 70.8702 PRESSURE: 475 -5018.89 -208.091 -84.7233 -208.091 -5052.95 18.4974 -84.7233 18.4974 -4725.85 GPRESSURE: 475 -5037.75 -210.187 -87.9742 -207.518 -5073.68 14.4338 -80.057 21.6766 -4736.97 ENERGY: 475 2294.4485 3596.8285 5859.1188 14.4035 -84147.8964 62.4541 0.0000 0.0000 0.0000 -72320.6429 0.0000 -72320.6429 -72320.6429 0.0000 -4932.5612 -4949.4631 329585.6008 -4932.5612 -4949.4631 PRESSURE: 476 -4991.65 -201.296 -96.1412 -201.296 -5013.44 23.8944 -96.1412 23.8944 -4688.48 GPRESSURE: 476 -5033.41 -206.122 -95.0277 -204.057 -5062.58 17.2893 -80.9924 27.4569 -4735.94 ENERGY: 476 2297.3106 3587.8468 5858.7840 13.4234 -84146.1987 57.4981 0.0000 0.0000 0.0000 -72331.3357 0.0000 -72331.3357 -72331.3357 0.0000 -4897.8572 -4943.9752 329585.6008 -4897.8572 -4943.9752 PRESSURE: 477 -4948.72 -188.692 -120.339 -188.692 -4948.79 32.9439 -120.339 32.9439 -4627.46 GPRESSURE: 477 -5027.2 -198.863 -109.325 -197.787 -5046.65 22.0017 -83.496 37.9088 -4739.37 ENERGY: 477 2345.8527 3593.3729 5858.7639 12.9985 -84143.0415 50.3313 0.0000 0.0000 0.0000 -72281.7223 0.0000 -72281.7223 -72281.7223 0.0000 -4841.6578 -4937.7411 329585.6008 -4841.6578 -4937.7411 LINE MINIMIZER BRACKET: DX 0.000649982 0.00129996 DU -10.6927 49.6134 DUDX -34582.7 1775.89 74758 PRESSURE: 478 -4994.21 -201.951 -94.9807 -201.951 -5017.18 23.3954 -94.9807 23.3954 -4692.01 GPRESSURE: 478 -5033.81 -206.504 -94.3212 -204.384 -5063.59 17.0338 -80.89 26.9103 -4735.96 ENERGY: 478 2296.3857 3588.3913 5858.8078 13.4985 -84146.3668 57.9519 0.0000 0.0000 0.0000 -72331.3316 0.0000 -72331.3316 -72331.3316 0.0000 -4901.1326 -4944.4561 329585.6008 -4901.1326 -4944.4561 LINE MINIMIZER BRACKET: DX 6.49982e-05 0.00129996 DU -0.00409088 49.6134 DUDX -1863.38 1775.89 74758 LINE MINIMIZER REDUCING GRADIENT FROM 70532.2 TO 70.5322 PRESSURE: 479 -5023.74 -209.535 -96.0834 -209.535 -5028.84 28.9808 -96.0834 28.9808 -4702.62 GPRESSURE: 479 -5045.71 -215.132 -98.3194 -213.842 -5058.38 22.2949 -86.2184 29.8448 -4728.38 ENERGY: 479 2295.3458 3583.0431 5858.1250 12.9807 -84162.9989 54.2172 0.0000 0.0000 0.0000 -72359.2871 0.0000 -72359.2871 -72359.2871 0.0000 -4918.4027 -4944.1554 329585.6008 -4918.4027 -4944.1554 PRESSURE: 480 -5056.2 -216.845 -97.2229 -216.845 -5042.93 34.7024 -97.2229 34.7024 -4715.61 GPRESSURE: 480 -5058.5 -223.476 -102.445 -222.99 -5053.51 27.6337 -91.6948 32.8353 -4721.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2301.5817 3581.9353 5857.5967 12.6445 -84179.7713 51.3361 0.0000 0.0000 0.0000 -72374.6769 0.0000 -72374.6769 -72374.6769 0.0000 -4938.2486 -4944.3717 329585.6008 -4938.2486 -4944.3717 PRESSURE: 481 -5129.22 -230.815 -99.5472 -230.815 -5078.19 46.4505 -99.5472 46.4505 -4748.6 GPRESSURE: 481 -5086.08 -239.476 -111.014 -240.499 -5044.67 38.4783 -103.021 38.916 -4707.38 ENERGY: 481 2335.7905 3592.4392 5857.0015 12.4928 -84213.3918 48.0490 0.0000 0.0000 0.0000 -72367.6188 0.0000 -72367.6188 -72367.6188 0.0000 -4985.3373 -4946.0430 329585.6008 -4985.3373 -4946.0430 LINE MINIMIZER BRACKET: DX 0.000485998 0.000971995 DU -15.3897 7.0581 DUDX -44504 -18584.9 32959.1 PRESSURE: 482 -5081.18 -221.977 -98.0449 -221.977 -5054.48 38.861 -98.0449 38.861 -4726.38 GPRESSURE: 482 -5068.08 -229.347 -105.472 -229.413 -5050.15 31.4867 -95.701 34.9844 -4716.02 ENERGY: 482 2310.5493 3583.7600 5857.3119 12.5114 -84191.8242 49.7794 0.0000 0.0000 0.0000 -72377.9121 0.0000 -72377.9121 -72377.9121 0.0000 -4954.0114 -4944.7508 329585.6008 -4954.0114 -4944.7508 LINE MINIMIZER BRACKET: DX 0.000349458 0.000622537 DU -3.23523 10.2933 DUDX -18584.9 -10.4337 32959.1 LINE MINIMIZER REDUCING GRADIENT FROM 81542.3 TO 81.5423 PRESSURE: 483 -5097.72 -213.457 -81.8999 -213.457 -5089.12 35.0902 -81.8999 35.0902 -4749.28 GPRESSURE: 483 -5068.68 -221.316 -90.2703 -217.273 -5072.45 27.7443 -81.3857 31.7045 -4726.02 ENERGY: 483 2309.6032 3579.9113 5856.3350 12.3281 -84209.6306 46.8502 0.0000 0.0000 0.0000 -72404.6029 0.0000 -72404.6029 -72404.6029 0.0000 -4978.7040 -4955.7141 329585.6008 -4978.7040 -4955.7141 PRESSURE: 484 -5117.11 -204.82 -65.7514 -204.82 -5126.45 31.4874 -65.7514 31.4874 -4775.08 GPRESSURE: 484 -5069.67 -213.175 -75.1332 -204.984 -5095.06 24.2629 -67.1612 28.6637 -4736.63 ENERGY: 484 2317.1078 3579.5160 5855.4635 12.1948 -84227.5764 44.9001 0.0000 0.0000 0.0000 -72418.3943 0.0000 -72418.3943 -72418.3943 0.0000 -5006.2167 -4967.1199 329585.6008 -5006.2167 -4967.1199 PRESSURE: 485 -5164.08 -187.111 -33.5483 -187.111 -5209.41 24.9005 -33.5483 24.9005 -4835.74 GPRESSURE: 485 -5072.44 -196.432 -45.1011 -179.863 -5141.44 18.2143 -39.0568 23.4269 -4760.03 ENERGY: 485 2357.5261 3589.1204 5854.0292 12.0790 -84263.8362 43.8400 0.0000 0.0000 0.0000 -72407.2414 0.0000 -72407.2414 -72407.2414 0.0000 -5069.7435 -4991.3033 329585.6008 -5069.7435 -4991.3033 LINE MINIMIZER BRACKET: DX 0.000406663 0.000813327 DU -13.7914 11.1529 DUDX -49767.7 -18006.7 45528.2 PRESSURE: 486 -5129.36 -199.814 -56.6032 -199.814 -5148.98 29.5435 -56.6032 29.5435 -4791.13 GPRESSURE: 486 -5070.37 -208.448 -66.5863 -197.891 -5108.16 22.4362 -59.1439 27.0735 -4743.03 ENERGY: 486 2325.1337 3580.8317 5855.0149 12.1414 -84237.8706 44.2189 0.0000 0.0000 0.0000 -72420.5300 0.0000 -72420.5300 -72420.5300 0.0000 -5023.1527 -4973.8545 329585.6008 -5023.1527 -4973.8545 LINE MINIMIZER BRACKET: DX 0.000230858 0.000582469 DU -2.13578 13.2887 DUDX -18006.7 22.7433 45528.2 LINE MINIMIZER REDUCING GRADIENT FROM 78959.3 TO 78.9593 PRESSURE: 487 -5123.47 -199.141 -66.4927 -199.141 -5135.96 26.3588 -66.4927 26.3588 -4777.69 GPRESSURE: 487 -5076.18 -207.917 -69.9641 -194.188 -5111.34 18.6915 -63.3412 25.7005 -4747.85 ENERGY: 487 2315.5751 3576.4794 5853.7872 12.1693 -84246.0894 42.2844 0.0000 0.0000 0.0000 -72445.7940 0.0000 -72445.7940 -72445.7940 0.0000 -5012.3705 -4978.4548 329585.6008 -5012.3705 -4978.4548 PRESSURE: 488 -5120.23 -198.216 -76.5404 -198.216 -5125.63 22.9515 -76.5404 22.9515 -4767.58 GPRESSURE: 488 -5082.1 -207.129 -73.3769 -190.224 -5114.68 14.849 -67.6101 24.189 -4753.49 ENERGY: 488 2313.0176 3575.4285 5852.6980 12.4132 -84254.4695 41.2817 0.0000 0.0000 0.0000 -72459.6305 0.0000 -72459.6305 -72459.6305 0.0000 -5004.4785 -4983.4236 329585.6008 -5004.4785 -4983.4236 PRESSURE: 489 -5121.62 -195.695 -97.0327 -195.695 -5113.15 15.5054 -97.0327 15.5054 -4757.19 GPRESSURE: 489 -5094.2 -204.861 -80.2355 -181.539 -5122.01 6.88086 -76.2845 20.7939 -4767.09 ENERGY: 489 2328.7328 3583.1781 5850.9379 13.5342 -84271.6108 41.9834 0.0000 0.0000 0.0000 -72453.2444 0.0000 -72453.2444 -72453.2444 0.0000 -4997.3177 -4994.4322 329585.6008 -4997.3177 -4994.4322 LINE MINIMIZER BRACKET: DX 0.000393242 0.000786483 DU -13.8364 6.38608 DUDX -49723.6 -20691.6 36759.9 PRESSURE: 490 -5119.48 -197.409 -83.8137 -197.409 -5119.9 20.4019 -83.8137 20.4019 -4762.29 GPRESSURE: 490 -5086.37 -206.415 -75.81 -187.218 -5117.22 12.0606 -70.6792 23.0549 -4757.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2315.4762 3576.7037 5852.0019 12.7195 -84260.5464 41.1235 0.0000 0.0000 0.0000 -72462.5216 0.0000 -72462.5216 -72462.5216 0.0000 -5000.5567 -4987.1845 329585.6008 -5000.5567 -4987.1845 LINE MINIMIZER BRACKET: DX 0.000282416 0.000504068 DU -2.89111 9.27719 DUDX -20691.6 32.7505 36759.9 LINE MINIMIZER REDUCING GRADIENT FROM 67535.8 TO 67.5358 PRESSURE: 491 -5109.32 -197.964 -82.4196 -197.964 -5109.62 22.6012 -82.4196 22.6012 -4754.39 GPRESSURE: 491 -5090.74 -207.214 -74.2232 -188.717 -5118.39 14.375 -68.4183 23.9884 -4760.79 ENERGY: 491 2305.9956 3572.5064 5850.7882 13.4768 -84268.8772 41.3616 0.0000 0.0000 0.0000 -72484.7486 0.0000 -72484.7486 -72484.7486 0.0000 -4991.1097 -4989.9764 329585.6008 -4991.1097 -4989.9764 PRESSURE: 492 -5101.34 -198.448 -81.1761 -198.448 -5101.53 24.9074 -81.1761 24.9074 -4749.33 GPRESSURE: 492 -5095.27 -207.928 -72.7749 -190.111 -5119.65 16.9028 -66.3158 25.1178 -4764.26 ENERGY: 492 2301.6148 3570.6028 5849.6626 14.4774 -84277.3783 42.3113 0.0000 0.0000 0.0000 -72498.7093 0.0000 -72498.7093 -72498.7093 0.0000 -4984.0677 -4993.0621 329585.6008 -4984.0677 -4993.0621 PRESSURE: 493 -5091.54 -199.055 -78.8883 -199.055 -5091.5 29.6041 -78.8883 29.6041 -4747.55 GPRESSURE: 493 -5104.4 -208.941 -70.0084 -192.388 -5122 22.378 -62.3488 27.7426 -4772.96 ENERGY: 493 2308.1556 3573.7271 5847.6914 17.2145 -84294.5664 46.2953 0.0000 0.0000 0.0000 -72501.4825 0.0000 -72501.4825 -72501.4825 0.0000 -4976.8651 -4999.7896 329585.6008 -4976.8651 -4999.7896 PRESSURE: 494 -5098.21 -198.969 -75.6738 -198.969 -5096.62 39.5042 -75.6738 39.5042 -4777.34 GPRESSURE: 494 -5124.66 -209.454 -65.4851 -194.974 -5126.67 35.2789 -55.8631 34.7524 -4797.45 ENERGY: 494 2382.6025 3607.9463 5845.0113 25.6974 -84330.0846 62.3398 0.0000 0.0000 0.0000 -72406.4874 0.0000 -72406.4874 -72406.4874 0.0000 -4990.7198 -5016.2593 329585.6008 -4990.7198 -5016.2593 LINE MINIMIZER BRACKET: DX 0.000782311 0.00156462 DU -2.77311 94.9951 DUDX -24895.3 17824.7 103754 PRESSURE: 495 -5094.6 -198.835 -79.8083 -198.835 -5094.7 27.6251 -79.8083 27.6251 -4746.93 GPRESSURE: 495 -5100.55 -208.559 -71.1425 -191.496 -5121.06 20.019 -63.9638 26.5837 -4769.04 ENERGY: 495 2302.9466 3571.2967 5848.4666 15.9530 -84287.3633 44.2998 0.0000 0.0000 0.0000 -72504.4006 0.0000 -72504.4006 -72504.4006 0.0000 -4978.7446 -4996.8837 329585.6008 -4978.7446 -4996.8837 LINE MINIMIZER BRACKET: DX 0.00045604 0.000326271 DU -5.69124 2.91813 DUDX -24895.3 -5.70413 17824.7 LINE MINIMIZER REDUCING GRADIENT FROM 74003.4 TO 74.0034 PRESSURE: 496 -5111.05 -211.397 -78.4977 -211.397 -5129.03 34.3348 -78.4977 34.3348 -4787.03 GPRESSURE: 496 -5100.51 -220.931 -74.7839 -200.429 -5126.99 24.4638 -65.7745 30.3115 -4777.94 ENERGY: 496 2303.2457 3569.0731 5846.3164 17.2797 -84327.7447 50.7150 0.0000 0.0000 0.0000 -72541.1149 0.0000 -72541.1149 -72541.1149 0.0000 -5009.0335 -5001.8112 329585.6008 -5009.0335 -5001.8112 PRESSURE: 497 -5136.02 -223.341 -78.2733 -223.341 -5172.87 41.2257 -78.2733 41.2257 -4836.54 GPRESSURE: 497 -5100.69 -232.518 -78.9966 -208.626 -5133.86 29.2818 -68.0314 34.468 -4788.22 ENERGY: 497 2322.1420 3573.8845 5844.5009 19.1251 -84368.6616 59.5474 0.0000 0.0000 0.0000 -72549.4617 0.0000 -72549.4617 -72549.4617 0.0000 -5048.4754 -5007.5896 329585.6008 -5048.4754 -5007.5896 PRESSURE: 498 -5211.77 -245.608 -80.8725 -245.608 -5288.53 55.4989 -80.8725 55.4989 -4963.34 GPRESSURE: 498 -5101.97 -253.563 -88.9027 -222.985 -5149.91 40.0688 -73.6831 44.0495 -4812.54 ENERGY: 498 2415.5609 3604.7611 5842.0850 24.3619 -84451.7435 84.3022 0.0000 0.0000 0.0000 -72480.6725 0.0000 -72480.6725 -72480.6725 0.0000 -5154.5473 -5021.4722 329585.6008 -5154.5473 -5021.4722 LINE MINIMIZER BRACKET: DX 0.000689496 0.00137899 DU -8.34687 68.7892 DUDX -32688.6 8616.39 91259.7 PRESSURE: 499 -5130.1 -220.927 -78.2391 -220.927 -5163.02 39.8052 -78.2391 39.8052 -4825.48 GPRESSURE: 499 -5100.61 -230.19 -78.0819 -207.005 -5132.4 28.2746 -67.5355 33.5938 -4785.98 ENERGY: 499 2316.6846 3572.3032 5844.8476 18.6988 -84360.1226 57.5145 0.0000 0.0000 0.0000 -72550.0739 0.0000 -72550.0739 -72550.0739 0.0000 -5039.5335 -5006.3275 329585.6008 -5039.5335 -5006.3275 LINE MINIMIZER BRACKET: DX 0.000546148 0.000143348 DU -8.95902 0.61215 DUDX -32688.6 26.3206 8616.39 LINE MINIMIZER REDUCING GRADIENT FROM 74329 TO 74.329 PRESSURE: 500 -5152.95 -225.493 -73.2938 -225.493 -5180.24 37.2413 -73.2938 37.2413 -4837.38 GPRESSURE: 500 -5111.26 -237.242 -77.8483 -210.641 -5131.47 31.1701 -68.4756 36.9807 -4780.16 TIMING: 500 CPU: 5.56117, 0.0100372/step Wall: 5.56117, 0.0100372/step, 0.00975839 hours remaining, 3592.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 2320.3593 3570.1283 5843.2195 17.8392 -84401.7287 65.4808 0.0000 0.0000 0.0000 -72584.7016 0.0000 -72584.7016 -72584.7016 0.0000 -5056.8553 -5007.6305 329585.6008 -5056.8553 -5007.6305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 3592.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3592.035 MB of memory in use PRESSURE: 501 -5184.99 -230.182 -69.0792 -230.182 -5206.09 34.853 -69.0792 34.853 -4859.3 GPRESSURE: 501 -5122.89 -244.221 -78.0812 -214.234 -5130.97 34.2487 -69.8843 40.5236 -4776.09 ENERGY: 501 2343.1582 3574.7794 5841.9514 17.4611 -84443.7301 75.6946 0.0000 0.0000 0.0000 -72590.6853 0.0000 -72590.6853 -72590.6853 0.0000 -5083.4601 -5009.9831 329585.6008 -5083.4601 -5009.9831 PRESSURE: 502 -5276.98 -239.787 -62.7156 -239.787 -5283.78 30.5572 -62.7156 30.5572 -4932.49 GPRESSURE: 502 -5149.46 -257.73 -79.7642 -221.011 -5131.31 40.898 -73.9207 48.0043 -4772.46 ENERGY: 502 2446.0571 3604.5096 5840.4819 18.2035 -84528.7182 102.7248 0.0000 0.0000 0.0000 -72516.7412 0.0000 -72516.7412 -72516.7412 0.0000 -5164.4150 -5017.7451 329585.6008 -5164.4150 -5017.7451 LINE MINIMIZER BRACKET: DX 0.000658483 0.00131697 DU -5.98374 73.9441 DUDX -30755.6 12712.1 99473.5 PRESSURE: 503 -5174.63 -228.828 -70.2328 -228.828 -5197.62 35.5294 -70.2328 35.5294 -4851.85 GPRESSURE: 503 -5119.33 -242.222 -77.9661 -213.218 -5131.03 33.3272 -69.4263 39.4724 -4777.08 ENERGY: 503 2334.5371 3572.7190 5842.2841 17.5209 -84431.4059 72.4869 0.0000 0.0000 0.0000 -72591.8579 0.0000 -72591.8579 -72591.8579 0.0000 -5074.6983 -5009.1445 329585.6008 -5074.6983 -5009.1445 LINE MINIMIZER BRACKET: DX 0.000466488 0.000191995 DU -7.15636 1.17262 DUDX -30755.6 46.8575 12712.1 LINE MINIMIZER REDUCING GRADIENT FROM 68509.5 TO 68.5095 PRESSURE: 504 -5127.64 -212.379 -84.8424 -212.379 -5148.56 34.4783 -84.8424 34.4783 -4813.47 GPRESSURE: 504 -5106.33 -221.215 -92.2713 -193.108 -5116.16 43.3223 -85.7417 45.7243 -4766.74 ENERGY: 504 2321.1195 3567.9676 5841.2960 16.0038 -84451.6940 82.5156 0.0000 0.0000 0.0000 -72622.7914 0.0000 -72622.7914 -72622.7914 0.0000 -5029.8896 -4996.4092 329585.6008 -5029.8896 -4996.4092 PRESSURE: 505 -5090.01 -196.524 -99.8876 -196.524 -5108.3 33.5715 -99.8876 33.5715 -4783.55 GPRESSURE: 505 -5095.14 -200.545 -106.94 -173.366 -5102.62 53.4415 -102.419 52.0645 -4757.49 ENERGY: 505 2325.4937 3570.3916 5840.6569 15.0664 -84472.2679 94.3943 0.0000 0.0000 0.0000 -72626.2650 0.0000 -72626.2650 -72626.2650 0.0000 -4993.9548 -4985.0833 329585.6008 -4993.9548 -4985.0833 PRESSURE: 506 -5042.72 -166.219 -131.456 -166.219 -5054.42 32.1569 -131.456 32.1569 -4748.89 GPRESSURE: 506 -5078.13 -159.75 -137.528 -134.475 -5079.76 73.9387 -136.989 64.8889 -4742.03 ENERGY: 506 2387.9237 3596.8615 5840.3750 15.1481 -84514.1900 123.6670 0.0000 0.0000 0.0000 -72550.2148 0.0000 -72550.2148 -72550.2148 0.0000 -4948.6736 -4966.6412 329585.6008 -4948.6736 -4966.6412 LINE MINIMIZER BRACKET: DX 0.000650627 0.00130125 DU -3.47356 76.0502 DUDX -26425.3 15839.5 101061 PRESSURE: 507 -5102.96 -202.389 -94.2128 -202.389 -5122.37 33.8964 -94.2128 33.8964 -4793.7 GPRESSURE: 507 -5099.09 -208.241 -101.416 -180.714 -5107.57 49.6473 -96.1425 49.6878 -4760.78 ENERGY: 507 2321.7709 3568.6436 5840.8559 15.3459 -84464.5344 89.7365 0.0000 0.0000 0.0000 -72628.1817 0.0000 -72628.1817 -72628.1817 0.0000 -5006.3452 -4989.1453 329585.6008 -5006.3452 -4989.1453 LINE MINIMIZER BRACKET: DX 0.000407321 0.000243306 DU -5.39027 1.9167 DUDX -26425.3 10.8602 15839.5 LINE MINIMIZER REDUCING GRADIENT FROM 66373.3 TO 66.3733 PRESSURE: 508 -5065 -213.467 -82.0246 -213.467 -5089.3 38.464 -82.0246 38.464 -4745.41 GPRESSURE: 508 -5092.58 -215.116 -86.8128 -188.162 -5103.16 52.072 -82.7911 51.8428 -4745.02 ENERGY: 508 2307.6857 3564.1790 5839.9668 14.3627 -84485.1681 103.0406 0.0000 0.0000 0.0000 -72655.9332 0.0000 -72655.9332 -72655.9332 0.0000 -4966.5715 -4980.2545 329585.6008 -4966.5715 -4980.2545 PRESSURE: 509 -5037.03 -224.207 -69.9333 -224.207 -5063.89 43.164 -69.9333 43.164 -4705.57 GPRESSURE: 509 -5089.12 -221.823 -72.4542 -195.435 -5099.65 54.837 -69.765 54.2803 -4730.95 ENERGY: 509 2311.7725 3566.5104 5839.4255 13.9148 -84506.2063 117.9520 0.0000 0.0000 0.0000 -72656.6310 0.0000 -72656.6310 -72656.6310 0.0000 -4935.4960 -4973.2393 329585.6008 -4935.4960 -4973.2393 PRESSURE: 510 -5010.04 -244.738 -45.8961 -244.738 -5035.6 53.0779 -45.8961 53.0779 -4651.04 GPRESSURE: 510 -5090.3 -234.787 -44.4062 -209.426 -5094.83 61.4017 -44.5511 60.027 -4707.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2373.9543 3591.6926 5839.1006 14.6567 -84549.0564 152.5898 0.0000 0.0000 0.0000 -72577.0624 0.0000 -72577.0624 -72577.0624 0.0000 -4898.8942 -4964.2684 329585.6008 -4898.8942 -4964.2684 LINE MINIMIZER BRACKET: DX 0.000624765 0.00124953 DU -0.697826 79.5686 DUDX -22777.9 20544.3 106525 PRESSURE: 511 -5049.04 -219.099 -75.641 -219.099 -5074.96 40.9121 -75.641 40.9121 -4723.4 GPRESSURE: 511 -5090.37 -218.61 -79.2177 -191.955 -5101.18 53.4775 -75.8894 53.0808 -4737.41 ENERGY: 511 2307.5776 3564.5552 5839.6439 14.0600 -84496.1685 110.6808 0.0000 0.0000 0.0000 -72659.6510 0.0000 -72659.6510 -72659.6510 0.0000 -4949.1360 -4976.3195 329585.6008 -4949.1360 -4976.3195 LINE MINIMIZER BRACKET: DX 0.00032849 0.000296275 DU -3.71779 3.01996 DUDX -22777.9 36.4902 20544.3 LINE MINIMIZER REDUCING GRADIENT FROM 59224.6 TO 59.2246 PRESSURE: 512 -5055.95 -213.293 -76.7876 -213.293 -5092.1 42.3737 -76.7876 42.3737 -4720.75 GPRESSURE: 512 -5080.87 -217.131 -81.5473 -188.734 -5101.77 46.6435 -78.5475 51.6092 -4726.72 ENERGY: 512 2308.8433 3560.5643 5838.3381 13.7711 -84533.4030 124.7801 0.0000 0.0000 0.0000 -72687.1061 0.0000 -72687.1061 -72687.1061 0.0000 -4956.2679 -4969.7872 329585.6008 -4956.2679 -4969.7872 PRESSURE: 513 -5069.81 -207.544 -78.2684 -207.544 -5116.4 43.7725 -78.2684 43.7725 -4724.92 GPRESSURE: 513 -5072.07 -215.835 -84.1291 -185.685 -5103.68 39.8126 -81.4804 50.1107 -4716.87 ENERGY: 513 2322.3943 3562.0789 5837.2393 13.7909 -84570.9368 140.2152 0.0000 0.0000 0.0000 -72695.2181 0.0000 -72695.2181 -72695.2181 0.0000 -4970.3761 -4964.2053 329585.6008 -4970.3761 -4964.2053 PRESSURE: 514 -5118.34 -196.335 -82.6417 -196.335 -5186.2 46.5849 -82.6417 46.5849 -4753.87 GPRESSURE: 514 -5056.52 -213.881 -90.4445 -180.159 -5111.11 26.3139 -88.599 47.2345 -4699.86 ENERGY: 514 2386.2349 3581.6926 5835.6585 14.8257 -84646.8614 175.0846 0.0000 0.0000 0.0000 -72653.3651 0.0000 -72653.3651 -72653.3651 0.0000 -5019.4687 -4955.8302 329585.6008 -5019.4687 -4955.8302 LINE MINIMIZER BRACKET: DX 0.000627637 0.00125527 DU -8.11201 41.853 DUDX -28373.1 2469.66 64183.2 PRESSURE: 515 -5068.12 -208.144 -78.0952 -208.144 -5113.65 43.644 -78.0952 43.644 -4724.23 GPRESSURE: 515 -5072.93 -215.985 -83.8505 -186.01 -5103.43 40.5026 -81.164 50.2722 -4717.85 ENERGY: 515 2320.4873 3561.6792 5837.3399 13.7745 -84567.1825 138.6117 0.0000 0.0000 0.0000 -72695.2898 0.0000 -72695.2898 -72695.2898 0.0000 -4968.6661 -4964.7351 329585.6008 -4968.6661 -4964.7351 LINE MINIMIZER BRACKET: DX 0.000564873 6.27637e-05 DU -8.18373 0.0717174 DUDX -28373.1 -614.625 2469.66 PRESSURE: 516 -5068.41 -208.037 -78.114 -208.037 -5114.13 43.6642 -78.114 43.6642 -4724.35 GPRESSURE: 516 -5072.77 -215.957 -83.8871 -185.95 -5103.48 40.3793 -81.2081 50.2424 -4717.68 ENERGY: 516 2320.8120 3561.7451 5837.3221 13.7772 -84567.8416 138.8912 0.0000 0.0000 0.0000 -72695.2941 0.0000 -72695.2941 -72695.2941 0.0000 -4968.9634 -4964.6452 329585.6008 -4968.9634 -4964.6452 LINE MINIMIZER BRACKET: DX 1.09761e-05 5.17876e-05 DU -0.00423041 0.0759479 DUDX -614.625 -75.2977 2469.66 PRESSURE: 517 -5068.55 -207.986 -78.1338 -207.986 -5114.34 43.6764 -78.1338 43.6764 -4724.4 GPRESSURE: 517 -5072.7 -215.943 -83.9157 -185.923 -5103.49 40.3238 -81.2395 50.2308 -4717.6 ENERGY: 517 2320.9665 3561.7768 5837.3138 13.7784 -84568.1465 139.0232 0.0000 0.0000 0.0000 -72695.2878 0.0000 -72695.2878 -72695.2878 0.0000 -4969.0972 -4964.5953 329585.6008 -4969.0972 -4964.5953 LINE MINIMIZER BRACKET: DX 1.09761e-05 5.17876e-06 DU -0.00423041 0.00625754 DUDX -614.625 -75.2977 179.144 PRESSURE: 518 -5068.43 -208.031 -78.1174 -208.031 -5114.15 43.6652 -78.1174 43.6652 -4724.35 GPRESSURE: 518 -5072.77 -215.954 -83.8914 -185.947 -5103.48 40.3736 -81.2126 50.2409 -4717.67 ENERGY: 518 2320.8274 3561.7482 5837.3213 13.7773 -84567.8721 138.9044 0.0000 0.0000 0.0000 -72695.2935 0.0000 -72695.2935 -72695.2935 0.0000 -4968.9768 -4964.6403 329585.6008 -4968.9768 -4964.6403 LINE MINIMIZER BRACKET: DX 1.09761e-05 5.17876e-07 DU -0.00423041 0.000554303 DUDX -614.625 -75.2977 -49.8529 PRESSURE: 519 -5068.41 -208.037 -78.114 -208.037 -5114.13 43.6642 -78.114 43.6642 -4724.35 GPRESSURE: 519 -5072.77 -215.957 -83.8871 -185.95 -5103.48 40.3793 -81.2081 50.2424 -4717.68 ENERGY: 519 2320.8120 3561.7451 5837.3221 13.7772 -84567.8416 138.8912 0.0000 0.0000 0.0000 -72695.2941 0.0000 -72695.2941 -72695.2941 0.0000 -4968.9634 -4964.6452 329585.6008 -4968.9634 -4964.6452 LINE MINIMIZER REDUCING GRADIENT FROM 55066.8 TO 55.0668 PRESSURE: 520 -5087.25 -200.443 -76.103 -200.443 -5122.9 46.1363 -76.103 46.1363 -4743.47 GPRESSURE: 520 -5066.02 -213.288 -81.8323 -183.21 -5095.19 43.7076 -79.7912 51.0422 -4715.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2324.4565 3560.2734 5836.0105 13.9802 -84607.1146 151.6553 0.0000 0.0000 0.0000 -72720.7386 0.0000 -72720.7386 -72720.7386 0.0000 -4984.5403 -4958.9330 329585.6008 -4984.5403 -4958.9330 PRESSURE: 521 -5112.73 -192.483 -74.3315 -192.483 -5137.85 48.6302 -74.3315 48.6302 -4768.8 GPRESSURE: 521 -5060.15 -210.29 -80.0981 -180.16 -5087.64 47.0465 -78.7004 51.8442 -4714.38 ENERGY: 521 2339.1055 3563.3270 5834.9114 14.4379 -84646.7052 165.5084 0.0000 0.0000 0.0000 -72729.4149 0.0000 -72729.4149 -72729.4149 0.0000 -5006.4587 -4954.0553 329585.6008 -5006.4587 -4954.0553 PRESSURE: 522 -5183.39 -175.697 -72.0726 -175.697 -5186.44 53.83 -72.0726 53.83 -4837.39 GPRESSURE: 522 -5050.79 -203.55 -78.1374 -173.352 -5074.85 53.9125 -78.1006 53.516 -4713.96 ENERGY: 522 2401.4664 3583.0282 5833.3532 16.1440 -84726.6395 196.5012 0.0000 0.0000 0.0000 -72696.1467 0.0000 -72696.1467 -72696.1467 0.0000 -5069.0723 -4946.5322 329585.6008 -5069.0723 -4946.5322 LINE MINIMIZER BRACKET: DX 0.000615167 0.00123033 DU -8.67637 33.2683 DUDX -27767.4 -434.377 54407.4 PRESSURE: 523 -5118.59 -190.862 -73.9998 -190.862 -5141.58 49.1389 -73.9998 49.1389 -4774.64 GPRESSURE: 523 -5059.05 -209.665 -79.7826 -179.527 -5086.21 47.7265 -78.5193 52.0143 -4714.27 ENERGY: 523 2343.3567 3564.4812 5834.7171 14.5606 -84654.6591 168.4100 0.0000 0.0000 0.0000 -72729.1335 0.0000 -72729.1335 -72729.1335 0.0000 -5011.6003 -4953.1774 329585.6008 -5011.6003 -4953.1774 LINE MINIMIZER BRACKET: DX 0.000615167 0.000123033 DU -8.67637 0.281395 DUDX -27767.4 -434.377 5037.59 PRESSURE: 524 -5113.32 -192.316 -74.3008 -192.316 -5138.21 48.6727 -74.3008 48.6727 -4769.39 GPRESSURE: 524 -5060.05 -210.222 -80.0699 -180.091 -5087.5 47.1068 -78.6847 51.8526 -4714.38 ENERGY: 524 2339.5108 3563.4343 5834.8916 14.4497 -84647.5097 165.7966 0.0000 0.0000 0.0000 -72729.4267 0.0000 -72729.4267 -72729.4267 0.0000 -5006.9728 -4953.9777 329585.6008 -5006.9728 -4953.9777 LINE MINIMIZER BRACKET: DX 1.23033e-05 0.00011073 DU -0.0117758 0.293171 DUDX -434.377 112.746 5037.59 PRESSURE: 525 -5113.26 -192.331 -74.3052 -192.331 -5138.17 48.6693 -74.3052 48.6693 -4769.33 GPRESSURE: 525 -5060.06 -210.228 -80.074 -180.097 -5087.51 47.1017 -78.6877 51.8525 -4714.38 ENERGY: 525 2339.4701 3563.4235 5834.8936 14.4485 -84647.4268 165.7677 0.0000 0.0000 0.0000 -72729.4234 0.0000 -72729.4234 -72729.4234 0.0000 -5006.9185 -4953.9827 329585.6008 -5006.9185 -4953.9827 LINE MINIMIZER BRACKET: DX 1.23033e-06 0.00011073 DU -0.00328017 0.293171 DUDX 58.0231 112.746 5037.59 PRESSURE: 526 -5113.32 -192.316 -74.3008 -192.316 -5138.21 48.6727 -74.3008 48.6727 -4769.39 GPRESSURE: 526 -5060.05 -210.223 -80.0699 -180.091 -5087.5 47.1068 -78.6847 51.8526 -4714.38 ENERGY: 526 2339.5108 3563.4343 5834.8916 14.4497 -84647.5097 165.7966 0.0000 0.0000 0.0000 -72729.4267 0.0000 -72729.4267 -72729.4267 0.0000 -5006.9728 -4953.9777 329585.6008 -5006.9728 -4953.9777 LINE MINIMIZER REDUCING GRADIENT FROM 58014.5 TO 58.0145 PRESSURE: 527 -5091.91 -185.498 -75.2854 -185.498 -5116.02 55.6946 -75.2854 55.6946 -4748.11 GPRESSURE: 527 -5053.96 -205.273 -77.9284 -176.461 -5084.48 52.9621 -77.1293 54.422 -4708.84 ENERGY: 527 2329.8886 3560.6162 5833.4510 14.4099 -84672.3355 180.4724 0.0000 0.0000 0.0000 -72753.4974 0.0000 -72753.4974 -72753.4974 0.0000 -4985.3461 -4949.0910 329585.6008 -4985.3461 -4949.0910 PRESSURE: 528 -5076.42 -178.84 -76.4823 -178.84 -5100.2 62.8795 -76.4823 62.8795 -4734.49 GPRESSURE: 528 -5048.37 -200.395 -75.9492 -172.919 -5082.11 58.9002 -75.7183 57.0595 -4705.11 ENERGY: 528 2331.8905 3562.9642 5832.2079 14.6111 -84697.4467 196.1965 0.0000 0.0000 0.0000 -72759.5765 0.0000 -72759.5765 -72759.5765 0.0000 -4970.3705 -4945.1982 329585.6008 -4970.3705 -4945.1982 PRESSURE: 529 -5063.36 -166.021 -78.9928 -166.021 -5087.77 78.0572 -78.9928 78.0572 -4730.61 GPRESSURE: 529 -5038.85 -190.84 -72.0005 -166.137 -5079.42 71.3776 -72.824 62.9056 -4703.53 ENERGY: 529 2370.7605 3583.0928 5830.2906 15.7073 -84748.7420 230.8402 0.0000 0.0000 0.0000 -72718.0507 0.0000 -72718.0507 -72718.0507 0.0000 -4960.5817 -4940.6010 329585.6008 -4960.5817 -4940.6010 LINE MINIMIZER BRACKET: DX 0.00057102 0.00114204 DU -6.07911 41.5257 DUDX -26503 4960.95 67826.6 PRESSURE: 530 -5078.44 -179.866 -76.2954 -179.866 -5102.26 61.6971 -76.2954 61.6971 -4736.1 GPRESSURE: 530 -5049.18 -201.142 -76.2716 -173.456 -5082.41 57.919 -75.9515 56.6061 -4705.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2330.7957 3562.2463 5832.3926 14.5634 -84693.4033 193.6269 0.0000 0.0000 0.0000 -72759.7785 0.0000 -72759.7785 -72759.7785 0.0000 -4972.2674 -4945.7129 329585.6008 -4972.2674 -4945.7129 LINE MINIMIZER BRACKET: DX 0.000480266 9.07542e-05 DU -6.28108 0.201971 DUDX -26503 -37.4884 4960.95 LINE MINIMIZER REDUCING GRADIENT FROM 56868.4 TO 56.8684 PRESSURE: 531 -5046.2 -185.704 -74.2533 -185.704 -5070.57 63.6903 -74.2533 63.6903 -4719.99 GPRESSURE: 531 -5043.53 -207.707 -71.5666 -181.695 -5074.09 58.2648 -71.1316 60.6621 -4710.13 ENERGY: 531 2319.4772 3557.8682 5830.8425 14.4454 -84715.9646 209.3672 0.0000 0.0000 0.0000 -72783.9640 0.0000 -72783.9640 -72783.9640 0.0000 -4945.5902 -4942.5837 329585.6008 -4945.5902 -4942.5837 PRESSURE: 532 -5020.01 -191.039 -71.8718 -191.039 -5044.72 65.7064 -71.8718 65.7064 -4710.43 GPRESSURE: 532 -5038.46 -213.861 -66.681 -189.578 -5066.07 58.7383 -66.0972 64.805 -4715.72 ENERGY: 532 2318.0691 3557.6943 5829.5371 14.6109 -84738.7749 226.0518 0.0000 0.0000 0.0000 -72792.8116 0.0000 -72792.8116 -72792.8116 0.0000 -4925.0530 -4940.0826 329585.6008 -4925.0530 -4940.0826 PRESSURE: 533 -4985.77 -200.825 -66.6849 -200.825 -5010.58 69.9737 -66.6849 69.9737 -4711.16 GPRESSURE: 533 -5029.98 -225.666 -56.963 -204.981 -5050.99 60.3116 -55.9512 73.5676 -4730.15 ENERGY: 533 2345.0274 3569.9810 5827.6693 15.7748 -84785.2576 262.2884 0.0000 0.0000 0.0000 -72764.5167 0.0000 -72764.5167 -72764.5167 0.0000 -4902.5035 -4937.0399 329585.6008 -4902.5035 -4937.0399 LINE MINIMIZER BRACKET: DX 0.000558112 0.00111622 DU -8.84759 28.295 DUDX -29526.6 -2158.37 52727 PRESSURE: 534 -5015.43 -192.077 -71.3561 -192.077 -5040.21 66.0845 -71.3561 66.0845 -4709.22 GPRESSURE: 534 -5037.45 -215.08 -65.6835 -191.148 -5064.47 58.8275 -65.0617 65.6185 -4716.87 ENERGY: 534 2318.9773 3558.1646 5829.3056 14.6776 -84743.3145 229.5027 0.0000 0.0000 0.0000 -72792.6867 0.0000 -72792.6867 -72792.6867 0.0000 -4921.6204 -4939.5941 329585.6008 -4921.6204 -4939.5941 LINE MINIMIZER BRACKET: DX 0.000558112 0.000111622 DU -8.84759 0.124942 DUDX -29526.6 -2158.37 3320 PRESSURE: 535 -5018.48 -191.383 -71.7075 -191.383 -5043.2 65.8435 -71.7075 65.8435 -4710.02 GPRESSURE: 535 -5038.13 -214.263 -66.3573 -190.096 -5065.53 58.7783 -65.7626 65.085 -4716.11 ENERGY: 535 2318.3243 3557.8306 5829.4598 14.6317 -84740.2709 227.1838 0.0000 0.0000 0.0000 -72792.8408 0.0000 -72792.8408 -72792.8408 0.0000 -4923.8986 -4939.9222 329585.6008 -4923.8986 -4939.9222 LINE MINIMIZER BRACKET: DX 3.67518e-05 7.48706e-05 DU -0.0291832 0.154125 DUDX -2158.37 -354.854 3320 PRESSURE: 536 -5018.16 -191.458 -71.6618 -191.458 -5042.89 65.8591 -71.6618 65.8591 -4709.93 GPRESSURE: 536 -5038.05 -214.351 -66.2797 -190.208 -5065.42 58.7745 -65.6819 65.1299 -4716.17 ENERGY: 536 2318.3815 3557.8606 5829.4441 14.6360 -84740.5704 227.4150 0.0000 0.0000 0.0000 -72792.8331 0.0000 -72792.8331 -72792.8331 0.0000 -4923.6603 -4939.8834 329585.6008 -4923.6603 -4939.8834 LINE MINIMIZER BRACKET: DX 3.67518e-05 7.48706e-06 DU -0.0291832 0.00771642 DUDX -2158.37 -354.854 12.5833 LINE MINIMIZER REDUCING GRADIENT FROM 53259.4 TO 53.2594 PRESSURE: 537 -5028.57 -180.887 -77.247 -180.887 -5074.73 70.5246 -77.247 70.5246 -4715.9 GPRESSURE: 537 -5037.67 -204.482 -71.4501 -184.11 -5080.14 68.6072 -72.2343 73.3994 -4712.51 ENERGY: 537 2321.9272 3556.8900 5827.8138 14.8803 -84778.6261 241.0432 0.0000 0.0000 0.0000 -72816.0716 0.0000 -72816.0716 -72816.0716 0.0000 -4939.7320 -4943.4427 329585.6008 -4939.7320 -4943.4427 PRESSURE: 538 -5044.11 -170.01 -82.9984 -170.01 -5111.8 75.4592 -82.9984 75.4592 -4727.79 GPRESSURE: 538 -5037.7 -194.413 -76.7742 -177.762 -5095.37 78.721 -78.9092 81.9033 -4709.94 ENERGY: 538 2334.1018 3559.0275 5826.3511 15.3154 -84817.0153 255.4889 0.0000 0.0000 0.0000 -72826.7307 0.0000 -72826.7307 -72826.7307 0.0000 -4961.2364 -4947.6713 329585.6008 -4961.2364 -4947.6713 PRESSURE: 539 -5091.22 -146.665 -94.5613 -146.665 -5201.4 85.8719 -94.5613 85.8719 -4769.41 GPRESSURE: 539 -5039.5 -173.035 -87.443 -163.628 -5127.06 99.5847 -92.1942 99.4077 -4708.19 ENERGY: 539 2384.4900 3572.6446 5823.9433 16.7726 -84894.9264 286.8708 0.0000 0.0000 0.0000 -72810.2050 0.0000 -72810.2050 -72810.2050 0.0000 -5020.6743 -4958.2478 329585.6008 -5020.6743 -4958.2478 LINE MINIMIZER BRACKET: DX 0.000554054 0.00110811 DU -10.6591 16.5256 DUDX -30656.2 -7955.23 37783 PRESSURE: 540 -5050.77 -166.074 -85.0181 -166.074 -5125.94 77.2311 -85.0181 77.2311 -4733.18 GPRESSURE: 540 -5037.84 -190.785 -78.6398 -175.412 -5100.8 82.2971 -81.2428 84.9128 -4709.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2340.3665 3560.5005 5825.8824 15.5121 -84830.4265 260.7073 0.0000 0.0000 0.0000 -72827.4577 0.0000 -72827.4577 -72827.4577 0.0000 -4969.9646 -4949.2719 329585.6008 -4969.9646 -4949.2719 LINE MINIMIZER BRACKET: DX 0.000192737 0.000915371 DU -0.727061 17.2527 DUDX -7955.23 -33.1705 37783 LINE MINIMIZER REDUCING GRADIENT FROM 61169.9 TO 61.1699 PRESSURE: 541 -5061.67 -170.832 -84.8938 -170.832 -5119.92 71.1507 -84.8938 71.1507 -4750.65 GPRESSURE: 541 -5033.16 -190.027 -77.656 -177.049 -5078.54 79.9704 -81.2455 79.8781 -4713.01 ENERGY: 541 2343.2738 3561.2670 5824.3145 15.4842 -84871.0528 275.7618 0.0000 0.0000 0.0000 -72850.9513 0.0000 -72850.9513 -72850.9513 0.0000 -4977.4148 -4941.5726 329585.6008 -4977.4148 -4941.5726 PRESSURE: 542 -5078.5 -175.338 -84.8132 -175.338 -5119.68 64.9376 -84.8132 64.9376 -4774.59 GPRESSURE: 542 -5029.14 -188.977 -76.7189 -178.388 -5056.84 77.5791 -81.3023 74.7859 -4718.03 ENERGY: 542 2355.6095 3565.6339 5822.9471 15.7211 -84912.1324 291.7771 0.0000 0.0000 0.0000 -72860.4437 0.0000 -72860.4437 -72860.4437 0.0000 -4990.9242 -4934.6696 329585.6008 -4990.9242 -4934.6696 PRESSURE: 543 -5129.63 -183.218 -84.6599 -183.218 -5136.5 52.2976 -84.6599 52.2976 -4841.27 GPRESSURE: 543 -5022.7 -185.606 -74.8585 -179.748 -5015.06 72.8149 -81.4529 64.6279 -4731.07 ENERGY: 543 2408.4723 3585.2093 5820.8143 16.9765 -84995.4255 326.7358 0.0000 0.0000 0.0000 -72837.2172 0.0000 -72837.2172 -72837.2172 0.0000 -5035.8025 -4922.9428 329585.6008 -5035.8025 -4922.9428 LINE MINIMIZER BRACKET: DX 0.000499295 0.00099859 DU -9.49239 23.2265 DUDX -33040.1 -4936.6 51277.3 PRESSURE: 544 -5082.51 -176.139 -84.756 -176.139 -5120.36 63.6701 -84.756 63.6701 -4780.1 GPRESSURE: 544 -5028.34 -188.656 -76.4933 -178.547 -5052.6 77.084 -81.2753 73.7519 -4719.13 ENERGY: 544 2359.2056 3566.9402 5822.6977 15.8000 -84920.3798 295.0963 0.0000 0.0000 0.0000 -72860.6400 0.0000 -72860.6400 -72860.6400 0.0000 -4994.3251 -4933.3554 329585.6008 -4994.3251 -4933.3554 LINE MINIMIZER BRACKET: DX 9.9859e-05 0.000898731 DU -0.19629 23.4228 DUDX -4936.6 682.886 51277.3 PRESSURE: 545 -5081.97 -176.031 -84.7549 -176.031 -5120.26 63.8315 -84.7549 63.8315 -4779.4 GPRESSURE: 545 -5028.43 -188.692 -76.5132 -178.521 -5053.14 77.1463 -81.2704 73.8837 -4719.01 ENERGY: 545 2358.7209 3566.7637 5822.7294 15.7892 -84919.3166 294.6662 0.0000 0.0000 0.0000 -72860.6471 0.0000 -72860.6471 -72860.6471 0.0000 -4993.8742 -4933.5238 329585.6008 -4993.8742 -4933.5238 LINE MINIMIZER BRACKET: DX 8.69855e-05 1.28735e-05 DU -0.203383 0.00709338 DUDX -4936.6 -41.4837 682.886 LINE MINIMIZER REDUCING GRADIENT FROM 53246.6 TO 53.2466 PRESSURE: 546 -5065.51 -179.068 -80.9641 -179.068 -5102.96 66.1251 -80.9641 66.1251 -4747.22 GPRESSURE: 546 -5029.36 -186.866 -73.056 -176.233 -5059.46 78.0386 -77.8501 75.1852 -4706.81 ENERGY: 546 2346.4696 3565.1130 5821.5931 15.8453 -84941.5198 310.1238 0.0000 0.0000 0.0000 -72882.3750 0.0000 -72882.3750 -72882.3750 0.0000 -4971.8965 -4931.8740 329585.6008 -4971.8965 -4931.8740 PRESSURE: 547 -5054.38 -182.284 -77.1241 -182.284 -5090.52 68.751 -77.1241 68.751 -4720.03 GPRESSURE: 547 -5031.01 -185.228 -69.3738 -174.137 -5066.18 79.3878 -74.203 76.8987 -4695.31 ENERGY: 547 2342.7726 3566.2909 5820.6153 16.0755 -84964.0672 326.4001 0.0000 0.0000 0.0000 -72891.9129 0.0000 -72891.9129 -72891.9129 0.0000 -4954.9780 -4930.8342 329585.6008 -4954.9780 -4930.8342 PRESSURE: 548 -5047.77 -189.591 -69.3741 -189.591 -5080.86 74.8707 -69.3741 74.8707 -4681.15 GPRESSURE: 548 -5036.11 -182.881 -61.4282 -170.882 -5081.45 83.3296 -66.3572 81.4181 -4674.98 ENERGY: 548 2361.1547 3577.1712 5819.1037 17.0811 -85010.4584 361.4523 0.0000 0.0000 0.0000 -72874.4954 0.0000 -72874.4954 -72874.4954 0.0000 -4936.5955 -4930.8477 329585.6008 -4936.5955 -4930.8477 LINE MINIMIZER BRACKET: DX 0.000522071 0.00104414 DU -9.53786 17.4175 DUDX -30001 -6671.42 40271 PRESSURE: 549 -5052.14 -183.243 -76.0601 -183.243 -5087.91 69.5845 -76.0601 69.5845 -4713.27 GPRESSURE: 549 -5031.57 -184.804 -68.3234 -173.585 -5068.23 79.8803 -73.1677 77.4842 -4692.25 ENERGY: 549 2343.2912 3567.1482 5820.3640 16.1740 -84970.6002 331.2017 0.0000 0.0000 0.0000 -72892.4211 0.0000 -72892.4211 -72892.4211 0.0000 -4951.1060 -4930.6804 329585.6008 -4951.1060 -4930.6804 LINE MINIMIZER BRACKET: DX 0.000149146 0.000894995 DU -0.508241 17.9257 DUDX -6671.42 8.95329 40271 LINE MINIMIZER REDUCING GRADIENT FROM 62768.4 TO 62.7684 PRESSURE: 550 -5006.71 -188.286 -79.1846 -188.286 -5050.5 71.0685 -79.1846 71.0685 -4668.96 GPRESSURE: 550 -5000.97 -189.372 -72.8686 -178.611 -5048.55 80.1854 -77.6643 77.9995 -4669.78 TIMING: 550 CPU: 6.0622, 0.0100207/step Wall: 6.0622, 0.0100207/step, 0.00960313 hours remaining, 3592.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 2334.5923 3564.6013 5819.2349 15.7320 -84997.2134 347.7848 0.0000 0.0000 0.0000 -72915.2680 0.0000 -72915.2680 -72915.2680 0.0000 -4908.7246 -4906.4334 329585.6008 -4908.7246 -4906.4334 PRESSURE: 551 -4967.58 -193.01 -82.4115 -193.01 -5018.29 72.5679 -82.4115 72.5679 -4630.14 GPRESSURE: 551 -4971.89 -193.731 -77.3848 -183.383 -5029.28 80.6709 -82.1391 78.6307 -4648.18 ENERGY: 551 2334.8569 3564.8115 5818.3060 15.4881 -85024.3701 365.2664 0.0000 0.0000 0.0000 -72925.6412 0.0000 -72925.6412 -72925.6412 0.0000 -4872.0047 -4883.1178 329585.6008 -4872.0047 -4883.1178 PRESSURE: 552 -4907.02 -201.52 -88.9234 -201.52 -4968.84 76.1548 -88.9234 76.1548 -4568.6 GPRESSURE: 552 -4917 -201.814 -86.1026 -192.133 -4991.35 82.6854 -90.7654 80.8278 -4607.29 ENERGY: 552 2362.1811 3573.4978 5817.0441 15.5657 -85079.7645 402.9992 0.0000 0.0000 0.0000 -72908.4767 0.0000 -72908.4767 -72908.4767 0.0000 -4814.8221 -4838.5464 329585.6008 -4814.8221 -4838.5464 LINE MINIMIZER BRACKET: DX 0.000464239 0.000928479 DU -10.3732 17.1645 DUDX -35642.5 -8549.79 45526.6 PRESSURE: 553 -4956.41 -194.411 -83.4286 -194.411 -5009.07 73.1081 -83.4286 73.1081 -4618.99 GPRESSURE: 553 -4962.88 -195.044 -78.7835 -184.811 -5023.17 80.9214 -83.526 78.9223 -4641.52 ENERGY: 553 2336.8019 3565.4515 5818.0544 15.4509 -85033.0045 370.9845 0.0000 0.0000 0.0000 -72926.2613 0.0000 -72926.2613 -72926.2613 0.0000 -4861.4897 -4875.8575 329585.6008 -4861.4897 -4875.8575 LINE MINIMIZER BRACKET: DX 0.000146807 0.000781672 DU -0.620061 17.7846 DUDX -8549.79 9.43885 45526.6 LINE MINIMIZER REDUCING GRADIENT FROM 68886.1 TO 68.8861 PRESSURE: 554 -4969.11 -193.263 -82.7273 -193.263 -5015.25 70.1559 -82.7273 70.1559 -4620.94 GPRESSURE: 554 -4960.92 -195.641 -77.9835 -186.198 -5015.99 75.6974 -82.2928 74.7211 -4634.05 ENERGY: 554 2337.4477 3566.2752 5817.2558 15.0690 -85075.0376 388.6459 0.0000 0.0000 0.0000 -72950.3440 0.0000 -72950.3440 -72950.3440 0.0000 -4868.4328 -4870.3208 329585.6008 -4868.4328 -4870.3208 PRESSURE: 555 -4987.37 -192.242 -82.2046 -192.242 -5027.18 67.1179 -82.2046 67.1179 -4628.88 GPRESSURE: 555 -4959.23 -196.444 -77.1572 -187.782 -5009.43 70.3897 -81.0449 70.4244 -4627.43 ENERGY: 555 2346.4299 3570.1547 5816.6093 14.8374 -85117.5138 407.2993 0.0000 0.0000 0.0000 -72962.1833 0.0000 -72962.1833 -72962.1833 0.0000 -4881.1447 -4865.3632 329585.6008 -4881.1447 -4865.3632 PRESSURE: 556 -5040.85 -190.53 -81.8107 -190.53 -5067.92 60.9483 -81.8107 60.9483 -4662.71 GPRESSURE: 556 -4957 -198.578 -75.5081 -191.436 -4997.66 59.734 -78.6387 61.7214 -4616.67 ENERGY: 556 2389.4573 3587.1504 5815.7488 14.8308 -85203.8359 447.6894 0.0000 0.0000 0.0000 -72948.9592 0.0000 -72948.9592 -72948.9592 0.0000 -4923.8269 -4857.1092 329585.6008 -4923.8269 -4857.1092 LINE MINIMIZER BRACKET: DX 0.000437003 0.000874007 DU -11.8392 13.2241 DUDX -41033.6 -13080.6 43230.1 PRESSURE: 557 -4997.65 -191.792 -81.9684 -191.792 -5034.61 65.6674 -81.9684 65.6674 -4634.62 GPRESSURE: 557 -4958.48 -196.865 -76.7006 -188.557 -5006.53 67.8946 -80.4136 68.3883 -4624.66 ENERGY: 557 2353.4263 3572.9953 5816.3594 14.7813 -85137.3344 416.2921 0.0000 0.0000 0.0000 -72963.4799 0.0000 -72963.4799 -72963.4799 0.0000 -4888.9608 -4863.2229 329585.6008 -4888.9608 -4863.2229 LINE MINIMIZER BRACKET: DX 0.000202625 0.000671381 DU -1.29664 14.5207 DUDX -13080.6 -77.1881 43230.1 PRESSURE: 558 -5001.39 -191.664 -81.9273 -191.664 -5037.38 65.1508 -81.9273 65.1508 -4636.79 GPRESSURE: 558 -4958.32 -197.029 -76.5767 -188.839 -5005.62 67.034 -80.2302 67.6777 -4623.77 ENERGY: 558 2356.1407 3574.0826 5816.2834 14.7700 -85143.9496 419.3205 0.0000 0.0000 0.0000 -72963.3524 0.0000 -72963.3524 -72963.3524 0.0000 -4891.8540 -4862.5701 329585.6008 -4891.8540 -4862.5701 LINE MINIMIZER BRACKET: DX 0.000202625 6.71381e-05 DU -1.29664 0.127557 DUDX -13080.6 -77.1881 4237.02 PRESSURE: 559 -4998.03 -191.786 -81.962 -191.786 -5034.89 65.609 -81.962 65.609 -4634.83 GPRESSURE: 559 -4958.47 -196.888 -76.6867 -188.592 -5006.44 67.8018 -80.3927 68.3094 -4624.58 ENERGY: 559 2353.6889 3573.1008 5816.3516 14.7800 -85138.0003 416.5938 0.0000 0.0000 0.0000 -72963.4851 0.0000 -72963.4851 -72963.4851 0.0000 -4889.2497 -4863.1625 329585.6008 -4889.2497 -4863.1625 LINE MINIMIZER BRACKET: DX 6.71381e-06 6.04243e-05 DU -0.00512533 0.132683 DUDX -77.1881 354.09 4237.02 PRESSURE: 560 -4997.98 -191.788 -81.9608 -191.788 -5034.84 65.6164 -81.9608 65.6164 -4634.8 GPRESSURE: 560 -4958.48 -196.885 -76.6864 -188.587 -5006.46 67.8147 -80.3939 68.3201 -4624.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2353.6472 3573.0840 5816.3529 14.7803 -85137.8986 416.5460 0.0000 0.0000 0.0000 -72963.4883 0.0000 -72963.4883 -72963.4883 0.0000 -4889.2084 -4863.1767 329585.6008 -4889.2084 -4863.1767 LINE MINIMIZER BRACKET: DX 5.65014e-06 1.06367e-06 DU -0.00832711 0.00320178 DUDX -77.1881 285.775 354.09 PRESSURE: 561 -4997.95 -191.789 -81.9622 -191.789 -5034.82 65.6198 -81.9622 65.6198 -4634.79 GPRESSURE: 561 -4958.48 -196.884 -76.6884 -188.586 -5006.46 67.821 -80.3963 68.3251 -4624.6 ENERGY: 561 2353.6250 3573.0751 5816.3535 14.7804 -85137.8436 416.5206 0.0000 0.0000 0.0000 -72963.4889 0.0000 -72963.4889 -72963.4889 0.0000 -4889.1852 -4863.1828 329585.6008 -4889.1852 -4863.1828 LINE MINIMIZER BRACKET: DX 5.08513e-06 5.65014e-07 DU -0.00900834 0.000681229 DUDX -77.1881 249.456 285.775 PRESSURE: 562 -4997.91 -191.791 -81.9588 -191.791 -5034.8 65.6275 -81.9588 65.6275 -4634.77 GPRESSURE: 562 -4958.48 -196.884 -76.6858 -188.584 -5006.46 67.8315 -80.3941 68.3345 -4624.61 ENERGY: 562 2353.6051 3573.0671 5816.3541 14.7805 -85137.7890 416.4978 0.0000 0.0000 0.0000 -72963.4845 0.0000 -72963.4845 -72963.4845 0.0000 -4889.1585 -4863.1825 329585.6008 -4889.1585 -4863.1825 LINE MINIMIZER BRACKET: DX 5.08513e-07 5.65014e-07 DU -0.00447857 0.000681229 DUDX 216.752 249.456 285.775 PRESSURE: 563 -4997.95 -191.789 -81.9622 -191.789 -5034.82 65.6198 -81.9622 65.6198 -4634.79 GPRESSURE: 563 -4958.48 -196.884 -76.6884 -188.586 -5006.46 67.821 -80.3963 68.3251 -4624.6 ENERGY: 563 2353.6250 3573.0751 5816.3535 14.7804 -85137.8436 416.5206 0.0000 0.0000 0.0000 -72963.4890 0.0000 -72963.4890 -72963.4890 0.0000 -4889.1852 -4863.1828 329585.6008 -4889.1852 -4863.1828 LINE MINIMIZER REDUCING GRADIENT FROM 57515.6 TO 57.5156 PRESSURE: 564 -4999.42 -190.888 -75.1632 -190.888 -5030.41 68.7034 -75.1632 68.7034 -4636.3 GPRESSURE: 564 -4951.23 -195.042 -68.3056 -185.674 -4993.16 65.3071 -74.0495 67.4508 -4612.83 ENERGY: 564 2354.9987 3572.3778 5815.2830 14.0882 -85176.1436 434.0025 0.0000 0.0000 0.0000 -72985.3934 0.0000 -72985.3934 -72985.3934 0.0000 -4888.7077 -4852.4082 329585.6008 -4888.7077 -4852.4082 PRESSURE: 565 -5005.86 -189.827 -68.3859 -189.827 -5030.75 72.0003 -68.3859 72.0003 -4642.76 GPRESSURE: 565 -4944.62 -193.093 -59.9431 -182.64 -4980.32 63.0116 -67.7334 66.7692 -4601.8 ENERGY: 565 2362.5932 3574.5332 5814.3666 13.6299 -85214.9958 452.2809 0.0000 0.0000 0.0000 -72997.5920 0.0000 -72997.5920 -72997.5920 0.0000 -4893.1223 -4842.2441 329585.6008 -4893.1223 -4842.2441 PRESSURE: 566 -5033.35 -187.078 -54.8311 -187.078 -5044.45 79.0317 -54.8311 79.0317 -4669.99 GPRESSURE: 566 -4932.91 -188.724 -43.2141 -176.048 -4954.71 58.9183 -55.0965 65.8211 -4581.47 ENERGY: 566 2396.5332 3587.3932 5813.0232 13.3897 -85293.8418 491.3335 0.0000 0.0000 0.0000 -72992.1691 0.0000 -72992.1691 -72992.1691 0.0000 -4915.9278 -4823.0314 329585.6008 -4915.9278 -4823.0314 LINE MINIMIZER BRACKET: DX 0.000466998 0.000933996 DU -12.1986 5.42293 DUDX -36492.4 -15380.3 27146.2 PRESSURE: 567 -5013.58 -188.923 -63.4635 -188.923 -5033.83 74.5105 -63.4635 74.5105 -4650.45 GPRESSURE: 567 -4940.12 -191.579 -53.8735 -180.326 -4971.11 61.4754 -63.1511 66.387 -4594.18 ENERGY: 567 2372.0150 3577.8838 5813.8037 13.4400 -85243.4684 466.0638 0.0000 0.0000 0.0000 -73000.2621 0.0000 -73000.2621 -73000.2621 0.0000 -4899.2866 -4835.1386 329585.6008 -4899.2866 -4835.1386 LINE MINIMIZER BRACKET: DX 0.000339017 0.000594979 DU -2.67005 8.09298 DUDX -15380.3 11.4704 27146.2 LINE MINIMIZER REDUCING GRADIENT FROM 53093.4 TO 53.0934 PRESSURE: 568 -4973.09 -187.298 -61.1453 -187.298 -5002.05 69.8458 -61.1453 69.8458 -4611.87 GPRESSURE: 568 -4928.22 -188.203 -52.8458 -174.78 -4964.02 60.6751 -61.486 64.8252 -4576.98 ENERGY: 568 2362.0706 3573.2782 5812.5505 13.2632 -85264.7533 482.0514 0.0000 0.0000 0.0000 -73021.5395 0.0000 -73021.5395 -73021.5395 0.0000 -4862.3391 -4823.0756 329585.6008 -4862.3391 -4823.0756 PRESSURE: 569 -4936.78 -185.808 -58.8809 -185.808 -4973.97 65.0703 -58.8809 65.0703 -4577.23 GPRESSURE: 569 -4916.53 -184.991 -51.8548 -169.4 -4957.01 59.861 -59.883 63.224 -4560.17 ENERGY: 569 2356.6793 3571.0130 5811.4064 13.1984 -85286.3642 498.6785 0.0000 0.0000 0.0000 -73035.3887 0.0000 -73035.3887 -73035.3887 0.0000 -4829.3267 -4811.2339 329585.6008 -4829.3267 -4811.2339 PRESSURE: 570 -4876.43 -182.672 -54.2123 -182.672 -4929.58 55.2953 -54.2123 55.2953 -4520.1 GPRESSURE: 570 -4893.5 -178.496 -49.6629 -158.614 -4943.9 58.3281 -56.5335 60.0073 -4527.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2359.5068 3573.4855 5809.4485 13.3893 -85330.8575 533.9350 0.0000 0.0000 0.0000 -73041.0925 0.0000 -73041.0925 -73041.0925 0.0000 -4775.3709 -4788.4579 329585.6008 -4775.3709 -4788.4579 PRESSURE: 571 -4803.43 -176.751 -44.9692 -176.751 -4885.51 35.3675 -44.9692 35.3675 -4453.37 GPRESSURE: 571 -4847.36 -165.997 -45.0976 -137.698 -4918.91 56.3134 -49.884 54.2229 -4468.16 ENERGY: 571 2419.5303 3606.2830 5806.8679 14.9673 -85424.0953 613.1440 0.0000 0.0000 0.0000 -72963.3027 0.0000 -72963.3027 -72963.3027 0.0000 -4714.1042 -4744.8092 329585.6008 -4714.1042 -4744.8092 LINE MINIMIZER BRACKET: DX 0.000939943 0.00187989 DU -5.70379 77.7897 DUDX -21674.5 9759.09 73110.8 PRESSURE: 572 -4893.29 -183.585 -55.6697 -183.585 -4941.62 58.322 -55.6697 58.322 -4535.96 GPRESSURE: 572 -4900.56 -180.439 -50.3675 -161.871 -4947.84 58.7653 -57.5846 60.9776 -4537.67 ENERGY: 572 2356.7029 3571.7293 5810.0049 13.2860 -85316.9537 522.7733 0.0000 0.0000 0.0000 -73042.4573 0.0000 -73042.4573 -73042.4573 0.0000 -4790.2899 -4795.3541 329585.6008 -4790.2899 -4795.3541 LINE MINIMIZER BRACKET: DX 0.00065016 0.000289783 DU -7.06859 1.3648 DUDX -21674.5 60.0006 9759.09 PRESSURE: 573 -4897.29 -183.799 -56.0001 -183.799 -4944.52 59.0105 -56.0001 59.0105 -4539.72 GPRESSURE: 573 -4902.15 -180.885 -50.5297 -162.611 -4948.74 58.8782 -57.8231 61.2098 -4539.86 ENERGY: 573 2356.3103 3571.4569 5810.1355 13.2682 -85313.8573 520.3053 0.0000 0.0000 0.0000 -73042.3811 0.0000 -73042.3811 -73042.3811 0.0000 -4793.8468 -4796.9163 329585.6008 -4793.8468 -4796.9163 LINE MINIMIZER BRACKET: DX 6.5016e-05 0.000289783 DU -0.0761929 1.3648 DUDX -2114.68 60.0006 9759.09 PRESSURE: 574 -4893.69 -183.61 -55.6898 -183.61 -4941.91 58.398 -55.6898 58.398 -4536.33 GPRESSURE: 574 -4900.71 -180.488 -50.3705 -161.949 -4947.93 58.7831 -57.5958 61.0076 -4537.88 ENERGY: 574 2356.6598 3571.7001 5810.0179 13.2842 -85316.6425 522.5259 0.0000 0.0000 0.0000 -73042.4547 0.0000 -73042.4547 -73042.4547 0.0000 -4790.6406 -4795.5086 329585.6008 -4790.6406 -4795.5086 LINE MINIMIZER BRACKET: DX 6.5016e-06 0.000289783 DU -0.00255069 1.3648 DUDX -157.499 60.0006 9759.09 PRESSURE: 575 -4893.33 -183.589 -55.6702 -183.589 -4941.64 58.3328 -55.6702 58.3328 -4535.99 GPRESSURE: 575 -4900.57 -180.445 -50.366 -161.881 -4947.84 58.7704 -57.5845 60.9838 -4537.68 ENERGY: 575 2356.6986 3571.7264 5810.0062 13.2859 -85316.9194 522.7485 0.0000 0.0000 0.0000 -73042.4539 0.0000 -73042.4539 -73042.4539 0.0000 -4790.3212 -4795.3657 329585.6008 -4790.3212 -4795.3657 LINE MINIMIZER BRACKET: DX 6.5016e-07 0.000289783 DU -0.00337355 1.3648 DUDX 38.2573 60.0006 9759.09 PRESSURE: 576 -4893.29 -183.585 -55.6697 -183.585 -4941.62 58.322 -55.6697 58.322 -4535.96 GPRESSURE: 576 -4900.55 -180.439 -50.3675 -161.871 -4947.84 58.7653 -57.5846 60.9776 -4537.67 ENERGY: 576 2356.7029 3571.7293 5810.0049 13.2860 -85316.9537 522.7733 0.0000 0.0000 0.0000 -73042.4573 0.0000 -73042.4573 -73042.4573 0.0000 -4790.2899 -4795.3541 329585.6008 -4790.2899 -4795.3541 LINE MINIMIZER REDUCING GRADIENT FROM 72617.4 TO 72.6174 PRESSURE: 577 -4876.16 -189.209 -77.1381 -189.209 -4909 65.8237 -77.1381 65.8237 -4560.08 GPRESSURE: 577 -4896.32 -187.379 -71.0021 -164.749 -4919.08 72.6548 -70.4049 72.8708 -4558.29 ENERGY: 577 2353.9646 3573.6786 5806.9258 13.6670 -85384.9554 561.3555 0.0000 0.0000 0.0000 -73075.3639 0.0000 -73075.3639 -73075.3639 0.0000 -4781.7428 -4791.2284 329585.6008 -4781.7428 -4791.2284 PRESSURE: 578 -4879.92 -194.611 -99.4992 -194.611 -4897.23 71.7821 -99.4992 71.7821 -4607.25 GPRESSURE: 578 -4893.83 -194.314 -92.5206 -167.611 -4892.03 86.1525 -84.1795 84.1989 -4583.17 ENERGY: 578 2384.3738 3587.9024 5804.3628 14.5562 -85455.1293 604.0169 0.0000 0.0000 0.0000 -73059.9172 0.0000 -73059.9172 -73059.9172 0.0000 -4794.8025 -4789.6787 329585.6008 -4794.8025 -4789.6787 LINE MINIMIZER BRACKET: DX 0.000785185 0.000785185 DU -32.9067 15.4468 DUDX -72617.4 -11210.9 50959 PRESSURE: 579 -4875.3 -190.187 -81.1835 -190.187 -4905.41 67.031 -81.1835 67.031 -4566.99 GPRESSURE: 579 -4895.75 -188.617 -74.8933 -165.25 -4914.14 75.1432 -72.8855 74.9801 -4562.55 ENERGY: 579 2357.0157 3575.3463 5806.4220 13.7915 -85397.5715 568.7854 0.0000 0.0000 0.0000 -73076.2106 0.0000 -73076.2106 -73076.2106 0.0000 -4782.5652 -4790.8141 329585.6008 -4782.5652 -4790.8141 LINE MINIMIZER BRACKET: DX 0.000142513 0.000642672 DU -0.846622 16.2934 DUDX -11210.9 9.2128 50959 LINE MINIMIZER REDUCING GRADIENT FROM 68705.6 TO 68.7056 PRESSURE: 580 -4888.9 -183.515 -74.7351 -183.515 -4928.54 67.5329 -74.7351 67.5329 -4581.77 GPRESSURE: 580 -4892.14 -183.898 -70.6438 -160.397 -4916.4 74.2448 -64.5786 75.2502 -4557.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2362.4074 3575.9885 5804.7859 14.1439 -85442.7206 586.8609 0.0000 0.0000 0.0000 -73098.5340 0.0000 -73098.5340 -73098.5340 0.0000 -4799.7375 -4788.5358 329585.6008 -4799.7375 -4788.5358 PRESSURE: 581 -4907.33 -177.053 -68.5021 -177.053 -4956.48 68.088 -68.5021 68.088 -4601.71 GPRESSURE: 581 -4888.67 -179.373 -66.5699 -155.715 -4918.92 73.5138 -56.4235 75.6656 -4552.25 ENERGY: 581 2374.5911 3579.8028 5803.2397 14.7402 -85488.2561 605.8479 0.0000 0.0000 0.0000 -73110.0343 0.0000 -73110.0343 -73110.0343 0.0000 -4821.8417 -4786.6128 329585.6008 -4821.8417 -4786.6128 PRESSURE: 582 -4959.65 -164.343 -56.965 -164.343 -5027.4 69.6326 -56.965 69.6326 -4656.85 GPRESSURE: 582 -4883.01 -170.437 -59.2198 -146.485 -4925.28 72.8248 -40.8844 77.2066 -4544.38 ENERGY: 582 2419.4357 3596.8990 5800.4400 16.5914 -85580.9946 646.7170 0.0000 0.0000 0.0000 -73100.9114 0.0000 -73100.9114 -73100.9114 0.0000 -4881.3017 -4784.2266 329585.6008 -4881.3017 -4784.2266 LINE MINIMIZER BRACKET: DX 0.000401459 0.000802918 DU -11.5003 9.12294 DUDX -42089.7 -15401.8 38335.8 PRESSURE: 583 -4920.34 -173.349 -65.0882 -173.349 -4974.83 68.4539 -65.0882 68.4539 -4615.5 GPRESSURE: 583 -4886.94 -176.767 -64.3761 -153.021 -4920.56 73.1939 -51.8839 75.9899 -4549.76 ENERGY: 583 2384.6902 3583.4313 5802.3922 15.1866 -85514.7273 617.2026 0.0000 0.0000 0.0000 -73111.8243 0.0000 -73111.8243 -73111.8243 0.0000 -4836.8923 -4785.7537 329585.6008 -4836.8923 -4785.7537 LINE MINIMIZER BRACKET: DX 0.000231026 0.000571892 DU -1.79002 10.913 DUDX -15401.8 2.46245 38335.8 LINE MINIMIZER REDUCING GRADIENT FROM 54977.1 TO 54.9771 PRESSURE: 584 -4917.7 -172.475 -66.4855 -172.475 -4963.25 68.8791 -66.4855 68.8791 -4602.26 GPRESSURE: 584 -4880.22 -175.852 -67.5492 -153.376 -4910.46 74.3499 -54.6567 76.1483 -4534.97 ENERGY: 584 2381.0260 3583.4972 5801.3896 15.2945 -85547.0072 633.3101 0.0000 0.0000 0.0000 -73132.4898 0.0000 -73132.4898 -73132.4898 0.0000 -4827.7381 -4775.2160 329585.6008 -4827.7381 -4775.2160 PRESSURE: 585 -4919.23 -171.73 -67.9848 -171.73 -4955.2 69.2612 -67.9848 69.2612 -4592.65 GPRESSURE: 585 -4874 -175.08 -70.864 -153.853 -4900.43 75.5348 -57.5281 76.3208 -4520.47 ENERGY: 585 2381.6165 3585.6345 5800.4882 15.5075 -85579.6866 650.0845 0.0000 0.0000 0.0000 -73146.3554 0.0000 -73146.3554 -73146.3554 0.0000 -4822.3588 -4764.9647 329585.6008 -4822.3588 -4764.9647 PRESSURE: 586 -4934.11 -169.965 -70.7793 -169.965 -4949.84 69.8635 -70.7793 69.8635 -4584.31 GPRESSURE: 586 -4862.28 -173.293 -77.3699 -154.532 -4880.75 77.9438 -63.0579 76.6786 -4492.36 ENERGY: 586 2395.5855 3596.1388 5798.9896 16.2475 -85646.1847 685.7416 0.0000 0.0000 0.0000 -73153.4817 0.0000 -73153.4817 -73153.4817 0.0000 -4822.7515 -4745.1318 329585.6008 -4822.7515 -4745.1318 PRESSURE: 587 -5011.06 -166.751 -76.2936 -166.751 -4981.94 70.6487 -76.2936 70.6487 -4610.2 GPRESSURE: 587 -4841.34 -170.244 -90.6834 -156.255 -4842.61 83.1591 -73.9915 77.7012 -4438.62 ENERGY: 587 2475.0959 3642.1423 5797.2082 18.9834 -85784.0626 766.3851 0.0000 0.0000 0.0000 -73084.2477 0.0000 -73084.2477 -73084.2477 0.0000 -4867.7335 -4707.5232 329585.6008 -4867.7335 -4707.5232 LINE MINIMIZER BRACKET: DX 0.000875063 0.00175013 DU -7.12626 69.234 DUDX -23864.4 7587.92 72001.3 PRESSURE: 588 -4929.06 -170.41 -70.1004 -170.41 -4949.78 69.7387 -70.1004 69.7387 -4585.06 GPRESSURE: 588 -4865 -173.739 -75.7859 -154.384 -4885.41 77.3555 -61.7207 76.5895 -4499.1 ENERGY: 588 2390.6534 3592.8444 5799.3139 16.0307 -85630.0029 676.8761 0.0000 0.0000 0.0000 -73154.2843 0.0000 -73154.2843 -73154.2843 0.0000 -4821.2979 -4749.8374 329585.6008 -4821.2979 -4749.8374 LINE MINIMIZER BRACKET: DX 0.000664027 0.000211037 DU -7.9289 0.802635 DUDX -23864.4 -35.35 7587.92 LINE MINIMIZER REDUCING GRADIENT FROM 72315.2 TO 72.3152 PRESSURE: 589 -4856.8 -161.421 -79.1477 -161.421 -4895.9 80.8702 -79.1477 80.8702 -4571.18 GPRESSURE: 589 -4821.26 -162.554 -82.5782 -146.364 -4870.07 87.5607 -69.6288 81.327 -4510 ENERGY: 589 2380.0144 3595.5529 5797.4763 15.6260 -85690.5404 714.6730 0.0000 0.0000 0.0000 -73187.1978 0.0000 -73187.1978 -73187.1978 0.0000 -4774.6282 -4733.7759 329585.6008 -4774.6282 -4733.7759 PRESSURE: 590 -4804 -152.484 -88.0967 -152.484 -4861 91.5157 -88.0967 91.5157 -4577.83 GPRESSURE: 590 -4779.33 -151.641 -89.3034 -138.643 -4856.72 97.9123 -77.4635 86.1277 -4524.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2400.3334 3606.8647 5796.0629 15.5358 -85753.0937 756.0950 0.0000 0.0000 0.0000 -73178.2019 0.0000 -73178.2019 -73178.2019 0.0000 -4747.6084 -4720.1818 329585.6008 -4747.6084 -4720.1818 LINE MINIMIZER BRACKET: DX 0.000743778 0.000743778 DU -32.9135 8.99591 DUDX -72315.2 -16179.9 40716.9 PRESSURE: 591 -4839.72 -158.75 -81.6993 -158.75 -4884 83.8982 -81.6993 83.8982 -4571.05 GPRESSURE: 591 -4809.1 -159.296 -84.4846 -144.019 -4866.08 90.4366 -71.8569 82.6245 -4513.84 ENERGY: 591 2382.6610 3597.9077 5797.0284 15.5676 -85708.2509 726.1379 0.0000 0.0000 0.0000 -73188.9483 0.0000 -73188.9483 -73188.9483 0.0000 -4764.9272 -4729.6717 329585.6008 -4764.9272 -4729.6717 LINE MINIMIZER BRACKET: DX 0.000212809 0.000530969 DU -1.75047 10.7464 DUDX -16179.9 10.5533 40716.9 LINE MINIMIZER REDUCING GRADIENT FROM 85417.3 TO 85.4173 PRESSURE: 592 -4818.25 -160.659 -82.214 -160.659 -4862.38 91.9653 -82.214 91.9653 -4533.02 GPRESSURE: 592 -4804.02 -160.552 -85.8506 -146.547 -4862.14 97.1567 -72.6814 88.6519 -4495.14 ENERGY: 592 2377.9365 3595.1592 5795.8669 15.1362 -85743.1372 744.5670 0.0000 0.0000 0.0000 -73214.4713 0.0000 -73214.4713 -73214.4713 0.0000 -4737.8818 -4720.4355 329585.6008 -4737.8818 -4720.4355 PRESSURE: 593 -4802.09 -162.68 -82.6661 -162.68 -4846.11 99.7498 -82.6661 99.7498 -4500.31 GPRESSURE: 593 -4799.07 -161.976 -87.1402 -149.226 -4858.37 103.801 -73.4063 94.5868 -4476.76 ENERGY: 593 2377.8460 3594.3525 5794.8035 14.7853 -85778.7000 764.0106 0.0000 0.0000 0.0000 -73232.9020 0.0000 -73232.9020 -73232.9020 0.0000 -4716.1711 -4711.4020 329585.6008 -4716.1711 -4711.4020 PRESSURE: 594 -4784.55 -166.087 -83.5707 -166.087 -4828.74 114.735 -83.5707 114.735 -4450.4 GPRESSURE: 594 -4788.31 -164.312 -89.6736 -154.086 -4850.33 117.113 -74.7459 106.477 -4440.47 ENERGY: 594 2391.6138 3598.5818 5792.9699 14.3271 -85851.3248 806.2014 0.0000 0.0000 0.0000 -73247.6308 0.0000 -73247.6308 -73247.6308 0.0000 -4687.8948 -4693.0366 329585.6008 -4687.8948 -4693.0366 PRESSURE: 595 -4808.51 -172.464 -85.8834 -172.464 -4853.21 142.873 -85.8834 142.873 -4410.37 GPRESSURE: 595 -4762.73 -169.2 -95.0738 -163.918 -4830.42 144.354 -77.6124 130.84 -4367.25 ENERGY: 595 2475.7574 3630.5322 5790.4666 14.4099 -86003.1602 905.9831 0.0000 0.0000 0.0000 -73186.0109 0.0000 -73186.0109 -73186.0109 0.0000 -4690.6989 -4653.4655 329585.6008 -4690.6989 -4653.4655 LINE MINIMIZER BRACKET: DX 0.000681665 0.00136333 DU -14.7288 61.6199 DUDX -43080.2 236.123 91298.9 PRESSURE: 596 -4785.36 -165.781 -83.4793 -165.781 -4829.51 113.237 -83.4793 113.237 -4454.42 GPRESSURE: 596 -4789.39 -164.101 -89.4243 -153.63 -4851.11 115.748 -74.6174 105.254 -4444.03 ENERGY: 596 2389.3968 3597.8076 5793.1357 14.3582 -85843.9209 801.7722 0.0000 0.0000 0.0000 -73247.4504 0.0000 -73247.4504 -73247.4504 0.0000 -4689.7639 -4694.8429 329585.6008 -4689.7639 -4694.8429 LINE MINIMIZER BRACKET: DX 6.81665e-05 0.00136333 DU -0.180388 61.6199 DUDX -4149.58 236.123 91298.9 PRESSURE: 597 -4784.61 -166.057 -83.5621 -166.057 -4828.79 114.588 -83.5621 114.588 -4450.78 GPRESSURE: 597 -4788.41 -164.291 -89.6488 -154.042 -4850.39 116.978 -74.7341 106.355 -4440.81 ENERGY: 597 2391.3837 3598.5009 5792.9863 14.3301 -85850.5723 805.7563 0.0000 0.0000 0.0000 -73247.6151 0.0000 -73247.6151 -73247.6151 0.0000 -4688.0596 -4693.2044 329585.6008 -4688.0596 -4693.2044 LINE MINIMIZER BRACKET: DX 6.81665e-06 0.00136333 DU -0.0157189 61.6199 DUDX -203.037 236.123 91298.9 PRESSURE: 598 -4784.55 -166.087 -83.568 -166.087 -4828.74 114.719 -83.568 114.719 -4450.43 GPRESSURE: 598 -4788.32 -164.312 -89.6693 -154.084 -4850.33 117.098 -74.7426 106.462 -4440.5 ENERGY: 598 2391.5907 3598.5737 5792.9715 14.3274 -85851.2459 806.1568 0.0000 0.0000 0.0000 -73247.6257 0.0000 -73247.6257 -73247.6257 0.0000 -4687.9069 -4693.0489 329585.6008 -4687.9069 -4693.0489 LINE MINIMIZER BRACKET: DX 6.81665e-07 0.00136333 DU -0.0050904 61.6199 DUDX 192.231 236.123 91298.9 PRESSURE: 599 -4784.55 -166.087 -83.5707 -166.087 -4828.74 114.735 -83.5707 114.735 -4450.4 GPRESSURE: 599 -4788.31 -164.312 -89.6736 -154.086 -4850.33 117.114 -74.7459 106.477 -4440.47 ENERGY: 599 2391.6138 3598.5818 5792.9699 14.3271 -85851.3248 806.2014 0.0000 0.0000 0.0000 -73247.6308 0.0000 -73247.6308 -73247.6308 0.0000 -4687.8948 -4693.0366 329585.6008 -4687.8948 -4693.0366 LINE MINIMIZER REDUCING GRADIENT FROM 96887.7 TO 96.8877 PRESSURE: 600 -4799.14 -160.009 -83.3844 -160.009 -4829.61 108.55 -83.3844 108.55 -4441.2 GPRESSURE: 600 -4762.03 -156.716 -94.7839 -147.799 -4814.27 109.784 -78.0551 100.931 -4407.16 TIMING: 600 CPU: 6.56318, 0.0100196/step Wall: 6.56318, 0.0100196/step, 0.00946292 hours remaining, 3592.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 2397.9208 3597.7609 5790.7324 13.6677 -85943.2579 850.0418 0.0000 0.0000 0.0000 -73293.1343 0.0000 -73293.1343 -73293.1343 0.0000 -4689.9801 -4661.1517 329585.6008 -4689.9801 -4661.1517 PRESSURE: 601 -4837.49 -153.24 -83.073 -153.24 -4853.98 101.218 -83.073 101.218 -4454.48 GPRESSURE: 601 -4735.01 -148.643 -99.7689 -140.86 -4777.97 102.087 -81.2708 94.8811 -4373.77 ENERGY: 601 2424.0306 3605.3895 5788.8443 13.4708 -86038.0465 899.3891 0.0000 0.0000 0.0000 -73306.9221 0.0000 -73306.9221 -73306.9221 0.0000 -4715.3185 -4628.9159 329585.6008 -4715.3185 -4628.9159 PRESSURE: 602 -4980.4 -138.936 -82.0092 -138.936 -4967.9 83.2647 -82.0092 83.2647 -4543.34 GPRESSURE: 602 -4672.71 -132.495 -109.168 -126.392 -4698.52 85.5652 -87.3809 81.3751 -4301.15 ENERGY: 602 2537.1324 3646.0731 5786.1063 14.5307 -86234.2695 1018.0342 0.0000 0.0000 0.0000 -73232.3927 0.0000 -73232.3927 -73232.3927 0.0000 -4830.5475 -4557.4581 329585.6008 -4830.5475 -4557.4581 LINE MINIMIZER BRACKET: DX 0.000634742 0.00126948 DU -13.7878 74.5294 DUDX -46959 4540.31 114464 PRESSURE: 603 -4832.61 -153.915 -83.1273 -153.915 -4850.53 101.979 -83.1273 101.979 -4452.14 GPRESSURE: 603 -4737.78 -149.442 -99.2929 -141.551 -4781.66 102.845 -80.972 95.4858 -4377.11 ENERGY: 603 2420.5206 3604.2458 5789.0175 13.4692 -86028.4431 894.1847 0.0000 0.0000 0.0000 -73307.0053 0.0000 -73307.0053 -73307.0053 0.0000 -4711.7621 -4632.1822 329585.6008 -4711.7621 -4632.1822 LINE MINIMIZER BRACKET: DX 0.000571267 6.34742e-05 DU -13.8709 0.0831454 DUDX -46959 -694.292 4540.31 PRESSURE: 604 -4833.48 -153.799 -83.1105 -153.799 -4851.11 101.841 -83.1105 101.841 -4452.53 GPRESSURE: 604 -4737.33 -149.302 -99.3673 -141.433 -4781.02 102.708 -81.0164 95.3742 -4376.53 ENERGY: 604 2421.1142 3604.4379 5788.9873 13.4692 -86030.1149 895.0817 0.0000 0.0000 0.0000 -73307.0248 0.0000 -73307.0248 -73307.0248 0.0000 -4712.3742 -4631.6287 329585.6008 -4712.3742 -4631.6287 LINE MINIMIZER BRACKET: DX 1.09943e-05 5.24798e-05 DU -0.0195239 0.102669 DUDX -694.292 211.043 4540.31 PRESSURE: 605 -4833.39 -153.812 -83.1135 -153.812 -4851.06 101.853 -83.1135 101.853 -4452.5 GPRESSURE: 605 -4737.38 -149.318 -99.3613 -141.447 -4781.08 102.72 -81.0131 95.3835 -4376.59 ENERGY: 605 2421.0545 3604.4186 5788.9903 13.4692 -86029.9498 894.9919 0.0000 0.0000 0.0000 -73307.0253 0.0000 -73307.0253 -73307.0253 0.0000 -4712.3151 -4631.6866 329585.6008 -4712.3151 -4631.6866 LINE MINIMIZER BRACKET: DX 9.89487e-06 1.09943e-06 DU -0.0200892 0.000565356 DUDX -694.292 120.451 211.043 PRESSURE: 606 -4833.33 -153.818 -83.1134 -153.818 -4851.01 101.869 -83.1134 101.869 -4452.47 GPRESSURE: 606 -4737.43 -149.326 -99.3531 -141.453 -4781.15 102.736 -81.0078 95.3963 -4376.66 ENERGY: 606 2421.0009 3604.4012 5788.9930 13.4692 -86029.8061 894.9111 0.0000 0.0000 0.0000 -73307.0307 0.0000 -73307.0307 -73307.0307 0.0000 -4712.2678 -4631.7444 329585.6008 -4712.2678 -4631.7444 LINE MINIMIZER BRACKET: DX 8.90539e-06 9.89487e-07 DU -0.0254689 0.00537969 DUDX -694.292 38.9387 120.451 LINE MINIMIZER REDUCING GRADIENT FROM 79605.1 TO 79.6051 PRESSURE: 607 -4802.78 -147.992 -74.923 -147.992 -4826.31 107.628 -74.923 107.628 -4453.96 GPRESSURE: 607 -4715.15 -141.694 -90.511 -136.286 -4763.46 106.135 -75.1058 96.3476 -4385.77 ENERGY: 607 2412.7672 3600.0841 5786.4803 13.5873 -86095.3008 936.8163 0.0000 0.0000 0.0000 -73345.5654 0.0000 -73345.5654 -73345.5654 0.0000 -4694.3494 -4621.4605 329585.6008 -4694.3494 -4621.4605 PRESSURE: 608 -4791.47 -141.966 -65.9997 -141.966 -4820.95 112.217 -65.9997 112.217 -4475.9 GPRESSURE: 608 -4692.02 -134.357 -80.807 -131.439 -4745.31 109.127 -68.3627 96.9562 -4396.33 ENERGY: 608 2426.6510 3603.5833 5784.3864 14.0854 -86162.4552 983.1189 0.0000 0.0000 0.0000 -73350.6302 0.0000 -73350.6302 -73350.6302 0.0000 -4696.1059 -4611.2202 329585.6008 -4696.1059 -4611.2202 PRESSURE: 609 -4825.12 -129.001 -46.2601 -129.001 -4865.64 117.498 -46.2601 117.498 -4579.61 GPRESSURE: 609 -4641.22 -120.18 -58.9889 -122.488 -4704.38 113.404 -52.5881 96.7471 -4420.01 ENERGY: 609 2521.1034 3634.0064 5781.4744 16.1937 -86302.0066 1091.3726 0.0000 0.0000 0.0000 -73257.8560 0.0000 -73257.8560 -73257.8560 0.0000 -4756.7874 -4588.5366 329585.6008 -4756.7874 -4588.5366 LINE MINIMIZER BRACKET: DX 0.000693266 0.00138653 DU -5.06479 92.7742 DUDX -31658.7 17039.6 117998 PRESSURE: 610 -4793.31 -144.081 -69.1277 -144.081 -4820.65 110.769 -69.1277 110.769 -4465.96 GPRESSURE: 610 -4700.29 -136.874 -84.2265 -133.083 -4751.75 108.15 -70.7336 96.8124 -4392.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2419.2751 3601.4702 5785.0713 13.8684 -86138.7842 966.3806 0.0000 0.0000 0.0000 -73352.7186 0.0000 -73352.7186 -73352.7186 0.0000 -4693.3063 -4614.8621 329585.6008 -4693.3063 -4614.8621 LINE MINIMIZER BRACKET: DX 0.000450653 0.000242613 DU -7.15319 2.08839 DUDX -31658.7 -107.838 17039.6 PRESSURE: 611 -4793.02 -143.854 -68.8279 -143.854 -4820.56 110.929 -68.8279 110.929 -4466.88 GPRESSURE: 611 -4699.47 -136.606 -83.8981 -132.902 -4751.1 108.258 -70.51 96.8372 -4392.94 ENERGY: 611 2419.8906 3601.6385 5785.0005 13.8881 -86141.1462 968.0278 0.0000 0.0000 0.0000 -73352.7008 0.0000 -73352.7008 -73352.7008 0.0000 -4693.4847 -4614.5040 329585.6008 -4693.4847 -4614.5040 LINE MINIMIZER BRACKET: DX 0.000450653 2.42613e-05 DU -7.15319 0.0178556 DUDX -31658.7 -107.838 1601.3 PRESSURE: 612 -4793.28 -144.06 -69.0993 -144.06 -4820.63 110.784 -69.0993 110.784 -4466.06 GPRESSURE: 612 -4700.21 -136.849 -84.1951 -133.067 -4751.68 108.16 -70.713 96.8139 -4392.59 ENERGY: 612 2419.3354 3601.4866 5785.0642 13.8704 -86139.0225 966.5451 0.0000 0.0000 0.0000 -73352.7208 0.0000 -73352.7208 -73352.7208 0.0000 -4693.3255 -4614.8286 329585.6008 -4693.3255 -4614.8286 LINE MINIMIZER BRACKET: DX 2.42613e-06 2.18352e-05 DU -0.00217915 0.0200347 DUDX -107.838 62.8454 1601.3 LINE MINIMIZER REDUCING GRADIENT FROM 77251.5 TO 77.2515 PRESSURE: 613 -4742.15 -146.259 -71.9125 -146.259 -4757.68 117.716 -71.9125 117.716 -4375.91 GPRESSURE: 613 -4701.56 -135.81 -75.396 -134.715 -4728.49 117.507 -65.5494 107.728 -4354.28 ENERGY: 613 2407.6903 3593.4916 5782.2328 13.7669 -86185.2683 1001.1851 0.0000 0.0000 0.0000 -73386.9016 0.0000 -73386.9016 -73386.9016 0.0000 -4625.2501 -4594.7761 329585.6008 -4625.2501 -4594.7761 PRESSURE: 614 -4710.61 -148.227 -75.8494 -148.227 -4714.49 125.357 -75.8494 125.357 -4306.81 GPRESSURE: 614 -4702.95 -134.665 -67.2776 -136.182 -4705.99 127.537 -61.1858 119.49 -4318.36 ENERGY: 614 2421.4732 3594.4811 5779.8897 14.2474 -86233.0385 1040.0934 0.0000 0.0000 0.0000 -73382.8537 0.0000 -73382.8537 -73382.8537 0.0000 -4577.3060 -4575.7649 329585.6008 -4577.3060 -4575.7649 LINE MINIMIZER BRACKET: DX 0.000690016 0.000690016 DU -34.1808 4.04786 DUDX -77251.5 -21750.6 34203.1 PRESSURE: 615 -4727.51 -146.988 -73.405 -146.988 -4738.31 120.651 -73.405 120.651 -4346.22 GPRESSURE: 615 -4702.21 -135.303 -72.2012 -135.239 -4719.55 121.397 -63.811 112.264 -4339.89 ENERGY: 615 2410.0932 3592.8078 5781.2495 13.8876 -86203.9170 1015.9707 0.0000 0.0000 0.0000 -73389.9083 0.0000 -73389.9083 -73389.9083 0.0000 -4604.0146 -4587.2179 329585.6008 -4604.0146 -4587.2179 LINE MINIMIZER BRACKET: DX 0.000271722 0.000418294 DU -3.00671 7.05457 DUDX -21750.6 214.698 34203.1 PRESSURE: 616 -4728.84 -146.911 -73.2227 -146.911 -4740.15 120.33 -73.2227 120.33 -4349.06 GPRESSURE: 616 -4702.16 -135.352 -72.4922 -135.182 -4720.48 120.982 -63.9517 111.78 -4341.32 ENERGY: 616 2409.6758 3592.8134 5781.3443 13.8714 -86202.0581 1014.4616 0.0000 0.0000 0.0000 -73389.8915 0.0000 -73389.8915 -73389.8915 0.0000 -4606.0179 -4587.9875 329585.6008 -4606.0179 -4587.9875 LINE MINIMIZER BRACKET: DX 2.71722e-05 0.000418294 DU -0.0167611 7.05457 DUDX -1985.38 214.698 34203.1 PRESSURE: 617 -4727.68 -146.965 -73.3859 -146.965 -4738.55 120.609 -73.3859 120.609 -4346.6 GPRESSURE: 617 -4702.21 -135.296 -72.2433 -135.218 -4719.67 121.342 -63.8339 112.201 -4340.08 ENERGY: 617 2410.0371 3592.8077 5781.2617 13.8854 -86203.6822 1015.7755 0.0000 0.0000 0.0000 -73389.9148 0.0000 -73389.9148 -73389.9148 0.0000 -4604.2777 -4587.3230 329585.6008 -4604.2777 -4587.3230 LINE MINIMIZER BRACKET: DX 2.36644e-05 3.50782e-06 DU -0.023252 0.00649091 DUDX -1985.38 -69.3741 214.698 LINE MINIMIZER REDUCING GRADIENT FROM 76146.4 TO 76.1464 PRESSURE: 618 -4706.56 -146.911 -76.1553 -146.911 -4726.49 117.335 -76.1553 117.335 -4335.57 GPRESSURE: 618 -4694.6 -132.764 -69.3561 -131.747 -4713.14 118.516 -62.8156 111.482 -4336.51 ENERGY: 618 2404.0490 3591.4872 5779.7118 13.8947 -86231.4027 1030.3587 0.0000 0.0000 0.0000 -73411.9013 0.0000 -73411.9013 -73411.9013 0.0000 -4589.5384 -4581.4177 329585.6008 -4589.5384 -4581.4177 PRESSURE: 619 -4690.52 -146.532 -78.827 -146.532 -4719.3 113.792 -78.827 113.792 -4329.1 GPRESSURE: 619 -4687.07 -129.935 -66.4162 -127.958 -4706.64 115.488 -61.755 110.614 -4332.98 ENERGY: 619 2403.2194 3592.5206 5778.2962 14.0782 -86259.3058 1045.8974 0.0000 0.0000 0.0000 -73425.2941 0.0000 -73425.2941 -73425.2941 0.0000 -4579.6422 -4575.5646 329585.6008 -4579.6422 -4575.5646 PRESSURE: 620 -4672.62 -145.665 -83.7283 -145.665 -4719.88 106.102 -83.7283 106.102 -4330.93 GPRESSURE: 620 -4671.12 -124.251 -60.2161 -120.335 -4694.01 109.032 -59.3108 108.658 -4327.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2417.0416 3601.6384 5775.8732 14.9759 -86315.8744 1080.0123 0.0000 0.0000 0.0000 -73426.3331 0.0000 -73426.3331 -73426.3331 0.0000 -4574.4801 -4564.0752 329585.6008 -4574.4801 -4564.0752 PRESSURE: 621 -4694.2 -142.764 -91.6764 -142.764 -4780.07 87.6085 -91.6764 87.6085 -4392.48 GPRESSURE: 621 -4636.03 -112.086 -46.3557 -104.295 -4668.97 93.591 -53.0614 103.081 -4318.65 ENERGY: 621 2506.9806 3647.9948 5772.6194 18.9638 -86432.7632 1161.8247 0.0000 0.0000 0.0000 -73324.3799 0.0000 -73324.3799 -73324.3799 0.0000 -4622.2543 -4541.2164 329585.6008 -4622.2543 -4541.2164 LINE MINIMIZER BRACKET: DX 0.000685205 0.00137041 DU -1.03894 101.953 DUDX -26643.5 23407 126016 PRESSURE: 622 -4678.49 -146.153 -81.4542 -146.153 -4717.15 109.852 -81.4542 109.852 -4327.66 GPRESSURE: 622 -4678.57 -126.986 -63.1317 -123.988 -4699.92 112.173 -60.4644 109.662 -4329.7 ENERGY: 622 2407.9782 3596.1870 5776.9434 14.4654 -86289.1378 1063.4725 0.0000 0.0000 0.0000 -73430.0912 0.0000 -73430.0912 -73430.0912 0.0000 -4574.4345 -4569.3979 329585.6008 -4574.4345 -4569.3979 LINE MINIMIZER BRACKET: DX 0.000363445 0.00032176 DU -4.79711 3.75817 DUDX -26643.5 -176.035 23407 PRESSURE: 623 -4677.69 -146.113 -81.7071 -146.113 -4717.25 109.487 -81.7071 109.487 -4327.82 GPRESSURE: 623 -4677.81 -126.72 -62.8624 -123.628 -4699.35 111.866 -60.3747 109.567 -4329.46 ENERGY: 623 2408.6794 3596.6390 5776.8310 14.5094 -86291.8083 1065.0843 0.0000 0.0000 0.0000 -73430.0652 0.0000 -73430.0652 -73430.0652 0.0000 -4574.2554 -4568.8735 329585.6008 -4574.2554 -4568.8735 LINE MINIMIZER BRACKET: DX 0.000363445 3.2176e-05 DU -4.79711 0.0260113 DUDX -26643.5 -176.035 2174.79 PRESSURE: 624 -4678.4 -146.146 -81.4887 -146.146 -4717.15 109.814 -81.4887 109.814 -4327.67 GPRESSURE: 624 -4678.49 -126.955 -63.1142 -123.949 -4699.85 112.142 -60.4649 109.651 -4329.68 ENERGY: 624 2408.0463 3596.2313 5776.9321 14.4697 -86289.3990 1063.6333 0.0000 0.0000 0.0000 -73430.0863 0.0000 -73430.0863 -73430.0863 0.0000 -4574.4079 -4569.3387 329585.6008 -4574.4079 -4569.3387 LINE MINIMIZER BRACKET: DX 0.000363445 3.2176e-06 DU -4.79711 0.00493585 DUDX -26643.5 -176.035 59.0961 LINE MINIMIZER REDUCING GRADIENT FROM 69166.6 TO 69.1666 PRESSURE: 625 -4698.89 -145.596 -76.9342 -145.596 -4728.01 104.946 -76.9342 104.946 -4381.4 GPRESSURE: 625 -4667.46 -130.211 -68.3704 -122.92 -4679.2 107.19 -65.4159 105.8 -4339.01 ENERGY: 625 2414.5279 3599.7830 5774.4953 14.1876 -86358.2852 1090.4353 0.0000 0.0000 0.0000 -73464.8560 0.0000 -73464.8560 -73464.8560 0.0000 -4602.7677 -4561.8890 329585.6008 -4602.7677 -4561.8890 PRESSURE: 626 -4737.29 -144.392 -72.5846 -144.392 -4756.54 99.4848 -72.5846 99.4848 -4454.09 GPRESSURE: 626 -4655.98 -132.971 -73.8241 -121.4 -4658.31 102.086 -70.5165 101.923 -4350.5 ENERGY: 626 2438.2755 3611.3551 5772.3777 14.3036 -86428.3270 1120.6962 0.0000 0.0000 0.0000 -73471.3189 0.0000 -73471.3189 -73471.3189 0.0000 -4649.3069 -4554.9278 329585.6008 -4649.3069 -4554.9278 PRESSURE: 627 -4867.07 -140.474 -64.4596 -140.474 -4864.23 86.9238 -64.4596 86.9238 -4654.61 GPRESSURE: 627 -4630.76 -137.48 -85.3442 -117.368 -4612.98 91.446 -81.2345 94.1434 -4378.22 ENERGY: 627 2538.4412 3658.5233 5769.1138 15.7809 -86571.1805 1192.5620 0.0000 0.0000 0.0000 -73396.7593 0.0000 -73396.7593 -73396.7593 0.0000 -4795.3015 -4540.6545 329585.6008 -4795.3015 -4540.6545 LINE MINIMIZER BRACKET: DX 0.000707255 0.00141451 DU -6.4629 74.5596 DUDX -29214.7 11267.7 94522.3 PRESSURE: 628 -4725.02 -144.78 -73.77 -144.78 -4746.97 101.044 -73.77 101.044 -4432.17 GPRESSURE: 628 -4659.32 -132.247 -72.3017 -121.855 -4664.18 103.505 -69.0991 102.991 -4347.16 ENERGY: 628 2429.9837 3607.3593 5772.9302 14.2312 -86408.9359 1111.9832 0.0000 0.0000 0.0000 -73472.4484 0.0000 -73472.4484 -73472.4484 0.0000 -4634.7240 -4556.8868 329585.6008 -4634.7240 -4556.8868 LINE MINIMIZER BRACKET: DX 0.000511988 0.000195267 DU -7.59236 1.12947 DUDX -29214.7 28.8469 11267.7 LINE MINIMIZER REDUCING GRADIENT FROM 74457.6 TO 74.4576 PRESSURE: 629 -4705.27 -131.512 -67.1592 -131.512 -4734.13 97.2258 -67.1592 97.2258 -4400.75 GPRESSURE: 629 -4643.64 -127.744 -73.6586 -117.395 -4660.04 103.515 -67.7024 99.5564 -4316.93 ENERGY: 629 2430.7301 3609.0686 5770.8122 13.6470 -86463.7495 1134.6323 0.0000 0.0000 0.0000 -73504.8593 0.0000 -73504.8593 -73504.8593 0.0000 -4613.3803 -4540.2057 329585.6008 -4613.3803 -4540.2057 PRESSURE: 630 -4705.41 -118.191 -61.0764 -118.191 -4739.87 92.6664 -61.0764 92.6664 -4391.26 GPRESSURE: 630 -4628.32 -123.209 -75.5439 -112.961 -4655.78 103.25 -66.7357 95.8224 -4290.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2452.2919 3620.9842 5769.1176 13.7221 -86519.6923 1161.0012 0.0000 0.0000 0.0000 -73502.5753 0.0000 -73502.5753 -73502.5753 0.0000 -4612.1801 -4524.7704 329585.6008 -4612.1801 -4524.7704 LINE MINIMIZER BRACKET: DX 0.000670791 0.000670791 DU -32.411 2.28401 DUDX -74457.6 -22611.8 29339.7 PRESSURE: 631 -4702.99 -125.703 -64.488 -125.703 -4734.32 95.399 -64.488 95.399 -4393.94 GPRESSURE: 631 -4637.04 -125.743 -74.4492 -115.437 -4658.19 103.496 -67.2636 98.0353 -4304.9 ENERGY: 631 2437.5402 3612.9987 5770.0242 13.6018 -86487.9411 1145.6219 0.0000 0.0000 0.0000 -73508.1544 0.0000 -73508.1544 -73508.1544 0.0000 -4610.4179 -4533.3783 329585.6008 -4610.4179 -4533.3783 LINE MINIMIZER BRACKET: DX 0.0002915 0.00037929 DU -3.29503 5.57904 DUDX -22611.8 -60.4056 29339.7 LINE MINIMIZER REDUCING GRADIENT FROM 71312 TO 71.312 PRESSURE: 632 -4660.69 -129.746 -71.8846 -129.746 -4697.92 96.7518 -71.8846 96.7518 -4369.75 GPRESSURE: 632 -4625.15 -131.461 -77.0712 -121.65 -4650.5 106.638 -70.5677 97.3559 -4311.36 ENERGY: 632 2426.7540 3610.9668 5768.8817 13.5476 -86501.7832 1152.9720 0.0000 0.0000 0.0000 -73528.6610 0.0000 -73528.6610 -73528.6610 0.0000 -4576.1219 -4529.0042 329585.6008 -4576.1219 -4529.0042 PRESSURE: 633 -4623.1 -133.774 -79.239 -133.774 -4666.26 98.1632 -79.239 98.1632 -4350.61 GPRESSURE: 633 -4613.1 -137.108 -79.641 -127.816 -4642.87 109.836 -73.8137 96.7362 -4318.36 ENERGY: 633 2420.4310 3610.8925 5767.8381 13.5799 -86515.9278 1161.1678 0.0000 0.0000 0.0000 -73542.0185 0.0000 -73542.0185 -73542.0185 0.0000 -4546.6560 -4524.7809 329585.6008 -4546.6560 -4524.7809 PRESSURE: 634 -4561.94 -142.013 -93.6011 -142.013 -4617.2 100.968 -93.6011 100.968 -4326.83 GPRESSURE: 634 -4588.47 -148.448 -84.4623 -140.282 -4627.89 116.234 -79.935 95.4897 -4333.37 ENERGY: 634 2421.1279 3616.6227 5766.0559 13.9167 -86544.9976 1180.1756 0.0000 0.0000 0.0000 -73547.0988 0.0000 -73547.0988 -73547.0988 0.0000 -4501.9903 -4516.5764 329585.6008 -4501.9903 -4516.5764 PRESSURE: 635 -4494.49 -158.123 -121.533 -158.123 -4574.62 106.576 -121.533 106.576 -4336.99 GPRESSURE: 635 -4535.69 -170.448 -93.5102 -164.776 -4597.38 129.002 -91.5448 93.0517 -4367.06 ENERGY: 635 2475.8735 3651.6342 5763.7529 15.7759 -86605.9440 1229.3468 0.0000 0.0000 0.0000 -73469.5607 0.0000 -73469.5607 -73469.5607 0.0000 -4468.7012 -4500.0426 329585.6008 -4468.7012 -4500.0426 LINE MINIMIZER BRACKET: DX 0.000677761 0.00135552 DU -5.08028 77.5381 DUDX -28750.6 14000.3 100772 PRESSURE: 636 -4579.9 -139.359 -89.0429 -139.359 -4631.22 100.057 -89.0429 100.057 -4332.44 GPRESSURE: 636 -4596.68 -144.8 -83.0081 -136.256 -4632.86 114.157 -78.0606 95.8983 -4328.33 ENERGY: 636 2418.9499 3613.8955 5766.5909 13.7660 -86535.4710 1173.5953 0.0000 0.0000 0.0000 -73548.6733 0.0000 -73548.6733 -73548.6733 0.0000 -4514.5179 -4519.2872 329585.6008 -4514.5179 -4519.2872 LINE MINIMIZER BRACKET: DX 0.000457049 0.000220713 DU -6.65485 1.57457 DUDX -28750.6 45.5435 14000.3 LINE MINIMIZER REDUCING GRADIENT FROM 68474.1 TO 68.4741 PRESSURE: 637 -4561.66 -137.61 -92.6769 -137.61 -4617.52 93.2805 -92.6769 93.2805 -4303.06 GPRESSURE: 637 -4586.08 -144.288 -83.106 -135.144 -4625.83 107.337 -81.1279 88.5459 -4323.58 ENERGY: 637 2411.7261 3612.8268 5764.7072 13.7299 -86570.7042 1186.6460 0.0000 0.0000 0.0000 -73581.0682 0.0000 -73581.0682 -73581.0682 0.0000 -4494.0810 -4511.8279 329585.6008 -4494.0810 -4511.8279 PRESSURE: 638 -4561.52 -136.327 -96.5837 -136.327 -4621.4 86.1478 -96.5837 86.1478 -4292.99 GPRESSURE: 638 -4575.3 -144.341 -83.2894 -134.64 -4618.4 100.224 -84.321 80.9837 -4320.97 ENERGY: 638 2422.2961 3619.2239 5763.1984 14.1685 -86607.0015 1203.1269 0.0000 0.0000 0.0000 -73584.9876 0.0000 -73584.9876 -73584.9876 0.0000 -4491.9694 -4504.8900 329585.6008 -4491.9694 -4504.8900 PRESSURE: 639 -4614.64 -134.137 -104.909 -134.137 -4681.47 70.758 -104.909 70.758 -4329.18 GPRESSURE: 639 -4552.17 -145.251 -83.7661 -134.584 -4601.7 84.9731 -90.8528 65.158 -4320.52 ENERGY: 639 2497.2441 3654.7868 5761.2962 16.4929 -86682.5202 1247.0764 0.0000 0.0000 0.0000 -73505.6238 0.0000 -73505.6238 -73505.6238 0.0000 -4541.7594 -4491.4635 329585.6008 -4541.7594 -4491.4635 LINE MINIMIZER BRACKET: DX 0.000680753 0.00136151 DU -3.91941 79.3638 DUDX -26748.4 15385.5 101574 PRESSURE: 640 -4559.54 -136.796 -95.1063 -136.796 -4618.01 88.7522 -95.1063 88.7522 -4294.46 GPRESSURE: 640 -4579.31 -144.313 -83.185 -134.808 -4621.21 102.821 -83.1208 83.7243 -4321.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2416.3873 3616.0265 5763.7040 13.9536 -86593.7087 1196.7238 0.0000 0.0000 0.0000 -73586.9134 0.0000 -73586.9134 -73586.9134 0.0000 -4490.6701 -4507.4101 329585.6008 -4490.6701 -4507.4101 LINE MINIMIZER BRACKET: DX 0.000433064 0.000247688 DU -5.84521 1.9258 DUDX -26748.4 -2.68746 15385.5 LINE MINIMIZER REDUCING GRADIENT FROM 68685.4 TO 68.6854 PRESSURE: 641 -4598.02 -118.645 -89.6326 -118.645 -4668.8 85.8904 -89.6326 85.8904 -4310.88 GPRESSURE: 641 -4573.61 -131.201 -86.6531 -123.228 -4630.5 94.6142 -89.0744 77.1134 -4297.25 ENERGY: 641 2422.4633 3618.0928 5761.8399 14.6449 -86645.4541 1209.7027 0.0000 0.0000 0.0000 -73618.7104 0.0000 -73618.7104 -73618.7104 0.0000 -4525.9022 -4500.4497 329585.6008 -4525.9022 -4500.4497 PRESSURE: 642 -4654.69 -99.66 -83.8941 -99.66 -4737.73 82.288 -83.8941 82.288 -4344.69 GPRESSURE: 642 -4567.58 -117.719 -90.0779 -111.253 -4639.84 85.7964 -94.9736 70.0697 -4273.24 ENERGY: 642 2446.6979 3626.8086 5760.3031 16.1102 -86698.1780 1226.3546 0.0000 0.0000 0.0000 -73621.9036 0.0000 -73621.9036 -73621.9036 0.0000 -4579.0379 -4493.5514 329585.6008 -4579.0379 -4493.5514 PRESSURE: 643 -4821.53 -59.1747 -71.726 -59.1747 -4929.38 72.8765 -71.726 72.8765 -4465.01 GPRESSURE: 643 -4553.28 -89.6209 -97.0156 -86.1224 -4657.76 66.297 -106.845 54.6639 -4226.99 ENERGY: 643 2550.6164 3664.2895 5758.1518 21.3083 -86806.6935 1271.2858 0.0000 0.0000 0.0000 -73541.0418 0.0000 -73541.0418 -73541.0418 0.0000 -4738.6399 -4479.3441 329585.6008 -4738.6399 -4479.3441 LINE MINIMIZER BRACKET: DX 0.000670065 0.00134013 DU -3.19319 80.8618 DUDX -26239 16639.6 104427 PRESSURE: 644 -4630.57 -107.205 -86.1203 -107.205 -4708.86 83.777 -86.1203 83.777 -4329.41 GPRESSURE: 644 -4570.03 -123.074 -88.715 -116.023 -4636.28 89.3038 -92.6505 72.859 -4282.44 ENERGY: 644 2435.1085 3622.6293 5760.8625 15.4496 -86677.5794 1219.4378 0.0000 0.0000 0.0000 -73624.0915 0.0000 -73624.0915 -73624.0915 0.0000 -4556.2773 -4496.2468 329585.6008 -4556.2773 -4496.2468 LINE MINIMIZER BRACKET: DX 0.000409622 0.000260443 DU -5.38116 2.18797 DUDX -26239 -88.4367 16639.6 PRESSURE: 645 -4632.85 -106.496 -85.9171 -106.496 -4711.63 83.6195 -85.9171 83.6195 -4330.87 GPRESSURE: 645 -4569.78 -122.579 -88.8694 -115.587 -4636.64 88.945 -92.902 72.5712 -4281.56 ENERGY: 645 2436.1430 3623.0019 5760.8044 15.5105 -86679.6483 1220.1038 0.0000 0.0000 0.0000 -73624.0846 0.0000 -73624.0846 -73624.0846 0.0000 -4558.4507 -4495.9959 329585.6008 -4558.4507 -4495.9959 LINE MINIMIZER BRACKET: DX 0.000409622 2.60443e-05 DU -5.38116 0.00689646 DUDX -26239 -88.4367 1580.58 PRESSURE: 646 -4630.86 -107.111 -86.1016 -107.111 -4709.2 83.7607 -86.1016 83.7607 -4329.6 GPRESSURE: 646 -4570.01 -123.006 -88.7405 -115.963 -4636.32 89.262 -92.6883 72.8266 -4282.33 ENERGY: 646 2435.2365 3622.6754 5760.8552 15.4572 -86677.8421 1219.5209 0.0000 0.0000 0.0000 -73624.0968 0.0000 -73624.0968 -73624.0968 0.0000 -4556.5523 -4496.2194 329585.6008 -4556.5523 -4496.2194 LINE MINIMIZER BRACKET: DX 3.26026e-06 2.2784e-05 DU -0.00531416 0.0122106 DUDX -88.4367 120.253 1580.58 PRESSURE: 647 -4630.83 -107.119 -86.1013 -107.119 -4709.16 83.7644 -86.1013 83.7644 -4329.58 GPRESSURE: 647 -4570.01 -123.012 -88.7359 -115.968 -4636.31 89.2682 -92.6825 72.8322 -4282.35 ENERGY: 647 2435.2237 3622.6708 5760.8560 15.4564 -86677.8164 1219.5125 0.0000 0.0000 0.0000 -73624.0970 0.0000 -73624.0970 -73624.0970 0.0000 -4556.5255 -4496.2228 329585.6008 -4556.5255 -4496.2228 LINE MINIMIZER BRACKET: DX 2.93423e-06 3.26026e-07 DU -0.00542334 0.000109176 DUDX -88.4367 99.451 120.253 PRESSURE: 648 -4630.8 -107.13 -86.0994 -107.13 -4709.14 83.7678 -86.0994 83.7678 -4329.57 GPRESSURE: 648 -4570.01 -123.02 -88.73 -115.976 -4636.31 89.2741 -92.6754 72.8369 -4282.36 ENERGY: 648 2435.2122 3622.6666 5760.8566 15.4558 -86677.7931 1219.5051 0.0000 0.0000 0.0000 -73624.0969 0.0000 -73624.0969 -73624.0969 0.0000 -4556.5012 -4496.2258 329585.6008 -4556.5012 -4496.2258 LINE MINIMIZER BRACKET: DX 2.93423e-07 3.26026e-07 DU -8.08088e-05 0.000109176 DUDX 80.6451 99.451 120.253 PRESSURE: 649 -4630.83 -107.119 -86.1013 -107.119 -4709.16 83.7645 -86.1013 83.7645 -4329.58 GPRESSURE: 649 -4570.01 -123.012 -88.7359 -115.968 -4636.31 89.2682 -92.6825 72.8322 -4282.35 ENERGY: 649 2435.2237 3622.6708 5760.8560 15.4564 -86677.8164 1219.5125 0.0000 0.0000 0.0000 -73624.0970 0.0000 -73624.0970 -73624.0970 0.0000 -4556.5255 -4496.2228 329585.6008 -4556.5255 -4496.2228 LINE MINIMIZER REDUCING GRADIENT FROM 71590.6 TO 71.5906 PRESSURE: 650 -4639.27 -107.021 -90.1829 -107.021 -4705.4 89.1158 -90.1829 89.1158 -4368.77 GPRESSURE: 650 -4566.86 -123.527 -95.886 -117.987 -4620.97 89.7437 -99.0846 72.3671 -4299.79 TIMING: 650 CPU: 7.06053, 0.00994708/step Wall: 7.06053, 0.00994708/step, 0.00925631 hours remaining, 3592.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 2434.5037 3620.7175 5758.6320 16.2544 -86717.4961 1230.7861 0.0000 0.0000 0.0000 -73656.6024 0.0000 -73656.6024 -73656.6024 0.0000 -4571.1483 -4495.8763 329585.6008 -4571.1483 -4495.8763 PRESSURE: 651 -4665.99 -106.488 -93.4584 -106.488 -4719.35 94.3798 -93.4584 94.3798 -4426.78 GPRESSURE: 651 -4563.39 -123.985 -102.247 -119.946 -4605.14 90.3864 -104.804 72.0845 -4318.42 ENERGY: 651 2450.4973 3626.1650 5756.7431 17.3590 -86758.3605 1245.9029 0.0000 0.0000 0.0000 -73661.6931 0.0000 -73661.6931 -73661.6931 0.0000 -4604.0428 -4495.6505 329585.6008 -4604.0428 -4495.6505 PRESSURE: 652 -4772.1 -104.259 -98.2593 -104.259 -4800.46 104.143 -98.2593 104.143 -4598.45 GPRESSURE: 652 -4553.14 -124.898 -113.339 -123.903 -4571.8 91.7514 -114.922 71.6731 -4358.43 ENERGY: 652 2532.8616 3659.4875 5753.9998 20.5795 -86843.3441 1288.3420 0.0000 0.0000 0.0000 -73588.0739 0.0000 -73588.0739 -73588.0739 0.0000 -4723.6688 -4494.4563 329585.6008 -4723.6688 -4494.4563 LINE MINIMIZER BRACKET: DX 0.000647656 0.00129531 DU -5.0907 73.6192 DUDX -29206 13491.3 100678 PRESSURE: 653 -4655.58 -106.694 -92.4728 -106.694 -4713.03 92.7206 -92.4728 92.7206 -4406.45 GPRESSURE: 653 -4564.53 -123.837 -100.284 -119.321 -4610.2 90.1508 -103.032 72.1419 -4312.44 ENERGY: 653 2443.6379 3623.6406 5757.3034 16.9756 -86745.3241 1240.7032 0.0000 0.0000 0.0000 -73663.0634 0.0000 -73663.0634 -73663.0634 0.0000 -4591.6865 -4495.7251 329585.6008 -4591.6865 -4495.7251 LINE MINIMIZER BRACKET: DX 0.00044304 0.000204616 DU -6.46101 1.37031 DUDX -29206 -45.0829 13491.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 84101.3 TO 84.1013 PRESSURE: 654 -4130.97 -159.398 -14.5648 -159.398 -4396.29 -84.4171 -14.5648 -84.4171 -3796.03 GPRESSURE: 654 -4579.8 -123.589 32.4554 -114.232 -4803.61 -29.6982 50.8487 -26.6321 -4304.35 ENERGY: 654 3107.0896 3704.1484 5758.4298 16.2317 -86610.5995 1211.9568 0.0000 0.0000 0.0000 -72812.7432 0.0000 -72812.7432 -72812.7432 0.0000 -4107.7627 -4562.5892 329585.6008 -4107.7627 -4562.5892 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 850.32 DUDX -84101.3 -84101.3 495421 PRESSURE: 655 -4564.56 -116.181 -83.2061 -116.181 -4650.49 67.1316 -83.2061 67.1316 -4284.06 GPRESSURE: 655 -4557.03 -125.101 -82.9719 -120.03 -4626.43 72.7136 -82.4579 57.6863 -4286.24 ENERGY: 655 2421.9748 3608.9638 5756.8031 15.3661 -86725.7808 1235.0171 0.0000 0.0000 0.0000 -73687.6559 0.0000 -73687.6559 -73687.6559 0.0000 -4499.7046 -4489.9004 329585.6008 -4499.7046 -4489.9004 LINE MINIMIZER BRACKET: DX 0.00059047 0.00350553 DU -24.5925 874.913 DUDX -84101.3 813.489 495421 PRESSURE: 656 -4573.45 -115.254 -84.186 -115.254 -4656.51 69.7049 -84.186 69.7049 -4295.77 GPRESSURE: 656 -4557.65 -124.989 -84.753 -119.974 -4624.65 74.4696 -84.5608 59.1416 -4288.48 ENERGY: 656 2422.3406 3610.0362 5756.8427 15.4992 -86727.7453 1235.5628 0.0000 0.0000 0.0000 -73687.4638 0.0000 -73687.4638 -73687.4638 0.0000 -4508.5781 -4490.2619 329585.6008 -4508.5781 -4490.2619 LINE MINIMIZER BRACKET: DX 5.9047e-05 0.00350553 DU -0.192105 874.913 DUDX -7659.95 813.489 495421 PRESSURE: 657 -4565.45 -116.088 -83.3033 -116.088 -4651.1 67.3904 -83.3033 67.3904 -4285.22 GPRESSURE: 657 -4557.09 -125.089 -83.1494 -120.023 -4626.25 72.8906 -82.6675 57.8331 -4286.46 ENERGY: 657 2421.9934 3609.0671 5756.8070 15.3792 -86725.9783 1235.0715 0.0000 0.0000 0.0000 -73687.6602 0.0000 -73687.6602 -73687.6602 0.0000 -4500.5900 -4489.9354 329585.6008 -4500.5900 -4489.9354 LINE MINIMIZER BRACKET: DX 5.31415e-05 5.90548e-06 DU -0.196418 0.00431306 DUDX -7659.95 -33.7912 813.489 LINE MINIMIZER REDUCING GRADIENT FROM 48905.5 TO 48.9055 PRESSURE: 658 -4516.27 -128.28 -89.1842 -128.28 -4592.12 71.785 -89.1842 71.785 -4254.62 GPRESSURE: 658 -4561.84 -132.93 -85.9498 -127.922 -4619.33 81.6378 -84.8137 66.3511 -4303.72 ENERGY: 658 2407.6236 3599.9256 5756.0743 14.3900 -86717.2914 1227.9522 0.0000 0.0000 0.0000 -73711.3257 0.0000 -73711.3257 -73711.3257 0.0000 -4454.3380 -4494.9653 329585.6008 -4454.3380 -4494.9653 PRESSURE: 659 -4469.77 -139.87 -95.119 -139.87 -4535.98 76.2846 -95.119 76.2846 -4226.69 GPRESSURE: 659 -4567.32 -140.441 -89.0203 -135.468 -4613.33 90.5518 -87.2294 75.0934 -4321.67 ENERGY: 659 2401.1333 3594.6770 5755.5243 14.0287 -86708.6093 1221.3667 0.0000 0.0000 0.0000 -73721.8793 0.0000 -73721.8793 -73721.8793 0.0000 -4410.8151 -4500.7738 329585.6008 -4410.8151 -4500.7738 PRESSURE: 660 -4384.82 -161.125 -106.963 -161.125 -4432.12 85.4038 -106.963 85.4038 -4178.99 GPRESSURE: 660 -4580.48 -154.357 -95.7748 -149.385 -4603.97 108.644 -92.6731 93.0401 -4359.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2411.6940 3595.8458 5755.0606 15.2448 -86691.2640 1209.7731 0.0000 0.0000 0.0000 -73703.6457 0.0000 -73703.6457 -73703.6457 0.0000 -4331.9776 -4514.7459 329585.6008 -4331.9776 -4514.7459 LINE MINIMIZER BRACKET: DX 0.000618138 0.00123628 DU -10.5536 18.2336 DUDX -27678.9 -6471.99 36000.4 PRESSURE: 661 -4456.1 -143.28 -96.9204 -143.28 -4519.44 77.6492 -96.9204 77.6492 -4218.69 GPRESSURE: 661 -4569.11 -142.663 -89.9894 -137.696 -4611.7 93.2719 -87.9988 77.7754 -4327.26 ENERGY: 661 2400.7180 3593.8507 5755.3954 14.0453 -86705.9551 1219.4635 0.0000 0.0000 0.0000 -73722.4822 0.0000 -73722.4822 -73722.4822 0.0000 -4398.0767 -4502.6921 329585.6008 -4398.0767 -4502.6921 LINE MINIMIZER BRACKET: DX 0.000188521 0.00104775 DU -0.602941 18.8366 DUDX -6471.99 -1.54343 36000.4 LINE MINIMIZER REDUCING GRADIENT FROM 69969.1 TO 69.9691 PRESSURE: 662 -4488.45 -137.265 -91.4293 -137.265 -4553.19 77.5555 -91.4293 77.5555 -4253.9 GPRESSURE: 662 -4576.47 -137.04 -89.5634 -133.08 -4625.95 92.4276 -87.3125 79.1095 -4329.77 ENERGY: 662 2403.7753 3595.0074 5754.8416 14.0241 -86726.5401 1212.6216 0.0000 0.0000 0.0000 -73746.2701 0.0000 -73746.2701 -73746.2701 0.0000 -4431.8486 -4510.7296 329585.6008 -4431.8486 -4510.7296 PRESSURE: 663 -4523.29 -131.348 -86.1034 -131.348 -4589.45 77.3775 -86.1034 77.3775 -4292.07 GPRESSURE: 663 -4584.12 -131.505 -89.1854 -128.537 -4640.64 91.5516 -86.6651 80.3937 -4332.82 ENERGY: 663 2413.1858 3599.2494 5754.3988 14.1720 -86747.1805 1206.4473 0.0000 0.0000 0.0000 -73759.7272 0.0000 -73759.7272 -73759.7272 0.0000 -4468.2693 -4519.1924 329585.6008 -4468.2693 -4519.1924 PRESSURE: 664 -4599.86 -119.661 -76.2692 -119.661 -4669.38 76.8179 -76.2692 76.8179 -4377.13 GPRESSURE: 664 -4599.8 -120.511 -88.8857 -119.509 -4671.17 89.8046 -85.7926 82.8344 -4340.42 ENERGY: 664 2451.1855 3616.9722 5753.8476 14.9619 -86788.3560 1196.0555 0.0000 0.0000 0.0000 -73755.3333 0.0000 -73755.3333 -73755.3333 0.0000 -4548.7901 -4537.1312 329585.6008 -4548.7901 -4537.1312 LINE MINIMIZER BRACKET: DX 0.000413695 0.000827391 DU -13.4571 4.39391 DUDX -44925.7 -19858.9 30372.4 PRESSURE: 665 -4552.37 -126.729 -82.1343 -126.729 -4619.74 77.1894 -82.1343 77.1894 -4324.19 GPRESSURE: 665 -4590.22 -127.174 -89.0349 -124.984 -4652.43 90.8681 -86.2952 81.3753 -4335.54 ENERGY: 665 2425.1138 3604.7711 5754.1281 14.4059 -86763.4056 1202.0391 0.0000 0.0000 0.0000 -73762.9476 0.0000 -73762.9476 -73762.9476 0.0000 -4498.7668 -4526.0638 329585.6008 -4498.7668 -4526.0638 LINE MINIMIZER BRACKET: DX 0.000326409 0.000500982 DU -3.2204 7.61431 DUDX -19858.9 -59.8497 30372.4 LINE MINIMIZER REDUCING GRADIENT FROM 72805.3 TO 72.8053 PRESSURE: 666 -4613.43 -129.102 -83.4498 -129.102 -4660.3 74.0321 -83.4498 74.0321 -4365.81 GPRESSURE: 666 -4608.78 -127.642 -91.4263 -124.356 -4657.51 84.542 -88.6948 78.4474 -4338.4 ENERGY: 666 2431.1828 3606.6031 5753.4727 14.1252 -86786.9731 1194.6139 0.0000 0.0000 0.0000 -73786.9754 0.0000 -73786.9754 -73786.9754 0.0000 -4546.5143 -4534.8981 329585.6008 -4546.5143 -4534.8981 PRESSURE: 667 -4677.24 -131.351 -84.8159 -131.351 -4703.81 70.6428 -84.8159 70.6428 -4410.6 GPRESSURE: 667 -4627.2 -128.037 -93.9258 -123.65 -4662.8 78.0925 -91.1731 75.3934 -4341.53 ENERGY: 667 2444.0610 3611.0890 5752.9181 13.9614 -86810.5986 1188.0084 0.0000 0.0000 0.0000 -73800.5606 0.0000 -73800.5606 -73800.5606 0.0000 -4597.2179 -4543.8449 329585.6008 -4597.2179 -4543.8449 PRESSURE: 668 -4812.86 -135.416 -87.4701 -135.416 -4799.71 63.0303 -87.4701 63.0303 -4509.73 GPRESSURE: 668 -4663.32 -128.504 -98.9878 -121.922 -4674.05 64.6732 -96.1284 68.7439 -4348.69 ENERGY: 668 2490.3223 3628.0415 5752.1073 13.9693 -86857.9207 1177.1961 0.0000 0.0000 0.0000 -73796.2841 0.0000 -73796.2841 -73796.2841 0.0000 -4707.4346 -4562.0207 329585.6008 -4707.4346 -4562.0207 LINE MINIMIZER BRACKET: DX 0.000402419 0.000804839 DU -13.5852 4.27648 DUDX -46780 -20747.8 31371 PRESSURE: 669 -4729.92 -133.056 -85.8659 -133.056 -4740.58 67.7884 -85.8659 67.7884 -4448.52 GPRESSURE: 669 -4641.67 -128.296 -95.9094 -123.029 -4667.19 72.8793 -93.1318 72.877 -4344.23 ENERGY: 669 2459.1944 3616.5608 5752.5481 13.9121 -86829.4227 1183.3254 0.0000 0.0000 0.0000 -73803.8820 0.0000 -73803.8820 -73803.8820 0.0000 -4639.6772 -4551.0286 329585.6008 -4639.6772 -4551.0286 LINE MINIMIZER BRACKET: DX 0.000320373 0.000484466 DU -3.32138 7.59786 DUDX -20747.8 -12.5507 31371 LINE MINIMIZER REDUCING GRADIENT FROM 66169.5 TO 66.1695 PRESSURE: 670 -4707.93 -135.266 -89.5002 -135.266 -4738.09 70.6962 -89.5002 70.6962 -4438.33 GPRESSURE: 670 -4648.31 -127.75 -93.075 -121.576 -4690.03 73.4296 -92.152 73.5627 -4362.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2444.8391 3612.0961 5751.9253 13.8033 -86823.9081 1176.0606 0.0000 0.0000 0.0000 -73825.1838 0.0000 -73825.1838 -73825.1838 0.0000 -4628.1166 -4567.0008 329585.6008 -4628.1166 -4567.0008 PRESSURE: 671 -4688.45 -137.448 -93.3809 -137.448 -4737.72 73.6482 -93.3809 73.6482 -4431.07 GPRESSURE: 671 -4655.06 -127.249 -90.4314 -120.177 -4712.61 74.0715 -91.359 74.307 -4381.51 ENERGY: 671 2436.2599 3609.9894 5751.4284 13.9671 -86818.3532 1169.5601 0.0000 0.0000 0.0000 -73837.1482 0.0000 -73837.1482 -73837.1482 0.0000 -4619.0803 -4583.0578 329585.6008 -4619.0803 -4583.0578 PRESSURE: 672 -4657.39 -141.458 -101.907 -141.458 -4743.86 79.4538 -101.907 79.4538 -4425.81 GPRESSURE: 672 -4669.16 -126.107 -85.7669 -117.268 -4757.56 75.4186 -90.3647 75.7347 -4420.91 ENERGY: 672 2436.3986 3612.8835 5750.8353 15.1442 -86807.4633 1158.8067 0.0000 0.0000 0.0000 -73833.3950 0.0000 -73833.3950 -73833.3950 0.0000 -4609.0235 -4615.8735 329585.6008 -4609.0235 -4615.8735 LINE MINIMIZER BRACKET: DX 0.000392197 0.000784394 DU -11.9644 3.75321 DUDX -42535.8 -18893.6 28417 PRESSURE: 673 -4674.75 -139.106 -96.6691 -139.106 -4739.12 75.9384 -96.6691 75.9384 -4427.49 GPRESSURE: 673 -4660.54 -126.817 -88.4813 -119.035 -4730.62 74.5585 -90.8762 74.8425 -4396.96 ENERGY: 673 2433.5522 3610.0054 5751.1266 14.2985 -86813.9756 1164.9137 0.0000 0.0000 0.0000 -73840.0791 0.0000 -73840.0791 -73840.0791 0.0000 -4613.7865 -4596.0377 329585.6008 -4613.7865 -4596.0377 LINE MINIMIZER BRACKET: DX 0.000312943 0.000471451 DU -2.9309 6.6841 DUDX -18893.6 -24.0926 28417 LINE MINIMIZER REDUCING GRADIENT FROM 68785.3 TO 68.7853 PRESSURE: 674 -4649.95 -139.96 -99.4372 -139.96 -4708.75 78.3907 -99.4372 78.3907 -4373.36 GPRESSURE: 674 -4668.34 -128.926 -88.8105 -122.132 -4731.27 77.5892 -90.2853 76.9113 -4383.03 ENERGY: 674 2418.0368 3601.7272 5750.9316 14.4621 -86803.1835 1157.5812 0.0000 0.0000 0.0000 -73860.4445 0.0000 -73860.4445 -73860.4445 0.0000 -4577.3531 -4594.2158 329585.6008 -4577.3531 -4594.2158 PRESSURE: 675 -4627.26 -140.6 -102.405 -140.6 -4680.76 80.8791 -102.405 80.8791 -4322.03 GPRESSURE: 675 -4675.84 -130.933 -89.3017 -125.118 -4731.9 80.6588 -89.8358 79.0796 -4369.51 ENERGY: 675 2407.7861 3595.5692 5750.8039 14.7302 -86792.4133 1150.9604 0.0000 0.0000 0.0000 -73872.5635 0.0000 -73872.5635 -73872.5635 0.0000 -4543.3519 -4592.4160 329585.6008 -4543.3519 -4592.4160 PRESSURE: 676 -4588.4 -141.384 -108.651 -141.384 -4631.93 85.9348 -108.651 85.9348 -4227.99 GPRESSURE: 676 -4690.06 -134.772 -90.4678 -130.891 -4733.11 86.89 -89.0715 83.6739 -4343.88 ENERGY: 676 2403.0643 3589.5968 5750.7485 15.5880 -86771.0210 1139.8166 0.0000 0.0000 0.0000 -73872.2069 0.0000 -73872.2069 -73872.2069 0.0000 -4482.7740 -4589.0166 329585.6008 -4482.7740 -4589.0166 LINE MINIMIZER BRACKET: DX 0.000355992 0.000711985 DU -12.119 0.356636 DUDX -45658 -22581.6 23447.9 PRESSURE: 677 -4607.15 -141.099 -105.366 -141.099 -4655.62 83.3158 -105.366 83.3158 -4274.63 GPRESSURE: 677 -4682.91 -132.872 -89.7968 -128.01 -4732.43 83.6698 -89.3956 81.2637 -4356.77 ENERGY: 677 2402.8486 3591.5925 5750.7440 15.0954 -86781.9139 1145.1627 0.0000 0.0000 0.0000 -73876.4707 0.0000 -73876.4707 -73876.4707 0.0000 -4512.4684 -4590.7036 329585.6008 -4512.4684 -4590.7036 LINE MINIMIZER BRACKET: DX 0.000348267 0.000363718 DU -3.90718 4.26382 DUDX -22581.6 -46.8347 23447.9 LINE MINIMIZER REDUCING GRADIENT FROM 55811.1 TO 55.8111 PRESSURE: 678 -4640.76 -138.905 -100.572 -138.905 -4690.63 78.6897 -100.572 78.6897 -4311.26 GPRESSURE: 678 -4684.14 -133.364 -90.1138 -128.335 -4738.8 77.9935 -86.7594 75.02 -4367.78 ENERGY: 678 2406.0167 3589.7714 5750.5153 14.7413 -86795.0661 1140.3244 0.0000 0.0000 0.0000 -73893.6970 0.0000 -73893.6970 -73893.6970 0.0000 -4547.5482 -4596.9074 329585.6008 -4547.5482 -4596.9074 PRESSURE: 679 -4676.19 -136.713 -95.7106 -136.713 -4727.4 73.9414 -95.7106 73.9414 -4350.34 GPRESSURE: 679 -4685.27 -133.876 -90.3316 -128.675 -4745.06 72.2348 -84.0235 68.702 -4379.28 ENERGY: 679 2413.7422 3589.6411 5750.3540 14.4446 -86808.2710 1136.0097 0.0000 0.0000 0.0000 -73904.0795 0.0000 -73904.0795 -73904.0795 0.0000 -4584.6418 -4603.2054 329585.6008 -4584.6418 -4603.2054 PRESSURE: 680 -4752.7 -132.165 -85.8701 -132.165 -4806.31 64.1384 -85.8701 64.1384 -4435.17 GPRESSURE: 680 -4687.35 -134.793 -90.5797 -129.204 -4757.38 60.5355 -78.3424 55.89 -4403.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2442.8429 3594.4842 5750.2359 14.0268 -86834.6983 1128.9275 0.0000 0.0000 0.0000 -73904.1810 0.0000 -73904.1810 -73904.1810 0.0000 -4664.7228 -4615.9232 329585.6008 -4664.7228 -4615.9232 PRESSURE: 681 -4928.32 -122.472 -65.7591 -122.472 -4987.14 43.1721 -65.7591 43.1721 -4632.74 GPRESSURE: 681 -4690.88 -136.275 -90.2574 -129.734 -4782.7 36.2639 -66.1686 29.4035 -4454.9 ENERGY: 681 2555.5275 3624.8008 5750.8059 13.9209 -86888.3310 1120.8117 0.0000 0.0000 0.0000 -73822.4643 0.0000 -73822.4643 -73822.4643 0.0000 -4849.3996 -4642.8294 329585.6008 -4849.3996 -4642.8294 LINE MINIMIZER BRACKET: DX 0.000740526 0.00148105 DU -0.101496 81.7166 DUDX -18778.9 18228.2 92214.3 PRESSURE: 682 -4713.72 -134.412 -90.8271 -134.412 -4766.23 69.0415 -90.8271 69.0415 -4391.89 GPRESSURE: 682 -4686.28 -134.316 -90.5406 -128.927 -4751.28 66.3604 -81.2535 62.2591 -4391.05 ENERGY: 682 2426.1280 3591.2275 5750.2604 14.2045 -86821.5363 1132.1862 0.0000 0.0000 0.0000 -73907.5297 0.0000 -73907.5297 -73907.5297 0.0000 -4623.9458 -4609.5374 329585.6008 -4623.9458 -4609.5374 LINE MINIMIZER BRACKET: DX 0.000373026 0.000367499 DU -3.45025 3.34875 DUDX -18778.9 -135.35 18228.2 PRESSURE: 683 -4717.53 -134.181 -90.3273 -134.181 -4770.14 68.5576 -90.3273 68.5576 -4396.1 GPRESSURE: 683 -4686.38 -134.358 -90.5415 -128.948 -4751.88 65.7833 -80.9596 61.6276 -4392.22 ENERGY: 683 2427.5980 3591.4774 5750.2549 14.1841 -86822.8419 1131.8377 0.0000 0.0000 0.0000 -73907.4897 0.0000 -73907.4897 -73907.4897 0.0000 -4627.9241 -4610.1610 329585.6008 -4627.9241 -4610.1610 LINE MINIMIZER BRACKET: DX 0.000373026 3.67499e-05 DU -3.45025 0.0399815 DUDX -18778.9 -135.35 1701.23 PRESSURE: 684 -4714.1 -134.387 -90.7744 -134.387 -4766.62 68.991 -90.7744 68.991 -4392.31 GPRESSURE: 684 -4686.29 -134.319 -90.5373 -128.927 -4751.34 66.3 -81.2212 62.1938 -4391.17 ENERGY: 684 2426.2729 3591.2517 5750.2598 14.2025 -86821.6679 1132.1511 0.0000 0.0000 0.0000 -73907.5299 0.0000 -73907.5299 -73907.5299 0.0000 -4624.3441 -4609.6008 329585.6008 -4624.3441 -4609.6008 LINE MINIMIZER BRACKET: DX 3.67499e-06 3.3075e-05 DU -0.000146196 0.0401277 DUDX -135.35 48.3076 1701.23 LINE MINIMIZER REDUCING GRADIENT FROM 46182.7 TO 46.1827 PRESSURE: 685 -4759.76 -135.54 -98.0179 -135.54 -4818.49 66.1167 -98.0179 66.1167 -4445 GPRESSURE: 685 -4686.59 -136.868 -104.49 -128.434 -4757.41 62.4771 -90.9716 60.7631 -4393.38 ENERGY: 685 2440.1818 3588.3166 5749.6807 13.0476 -86845.2468 1122.2373 0.0000 0.0000 0.0000 -73931.7827 0.0000 -73931.7827 -73931.7827 0.0000 -4674.4196 -4612.4604 329585.6008 -4674.4196 -4612.4604 PRESSURE: 686 -4811.24 -136.165 -104.937 -136.165 -4876.61 62.4576 -104.937 62.4576 -4504.34 GPRESSURE: 686 -4687.25 -139.094 -118.093 -127.576 -4763.84 58.0877 -100.383 58.7048 -4396.31 ENERGY: 686 2466.6349 3590.2397 5749.4345 12.5737 -86869.1101 1113.8546 0.0000 0.0000 0.0000 -73936.3726 0.0000 -73936.3726 -73936.3726 0.0000 -4730.7284 -4615.7998 329585.6008 -4730.7284 -4615.7998 PRESSURE: 687 -4931.3 -136.262 -117.756 -136.262 -5010.65 52.6928 -117.756 52.6928 -4642.39 GPRESSURE: 687 -4689.31 -143.009 -144.222 -125.218 -4776.87 47.4611 -118.112 52.6367 -4403.8 ENERGY: 687 2557.1235 3608.6768 5749.8926 13.7569 -86917.0960 1101.5704 0.0000 0.0000 0.0000 -73886.0759 0.0000 -73886.0759 -73886.0759 0.0000 -4861.4448 -4623.3268 329585.6008 -4861.4448 -4623.3268 LINE MINIMIZER BRACKET: DX 0.000740422 0.00148084 DU -4.58986 50.2967 DUDX -19432.9 7273.52 60614.5 PRESSURE: 688 -4796.8 -136.042 -103.087 -136.042 -4860.34 63.5377 -103.087 63.5377 -4487.69 GPRESSURE: 688 -4687.06 -138.517 -114.441 -127.836 -4762.09 59.3439 -97.8606 59.3384 -4395.48 ENERGY: 688 2458.2592 3589.2416 5749.4688 12.6333 -86862.6647 1115.9683 0.0000 0.0000 0.0000 -73937.0935 0.0000 -73937.0935 -73937.0935 0.0000 -4714.9412 -4614.8777 329585.6008 -4714.9412 -4614.8777 LINE MINIMIZER BRACKET: DX 0.000540553 0.000199869 DU -5.31075 0.720892 DUDX -19432.9 69.0352 7273.52 PRESSURE: 689 -4792.95 -136.004 -102.593 -136.004 -4856 63.8198 -102.593 63.8198 -4483.29 GPRESSURE: 689 -4687 -138.358 -113.461 -127.904 -4761.62 59.6772 -97.1859 59.5006 -4395.27 ENERGY: 689 2456.1508 3589.0325 5749.4820 12.6582 -86860.9206 1116.5589 0.0000 0.0000 0.0000 -73937.0382 0.0000 -73937.0382 -73937.0382 0.0000 -4710.7446 -4614.6291 329585.6008 -4710.7446 -4614.6291 LINE MINIMIZER BRACKET: DX 5.40553e-05 0.000199869 DU -0.0552646 0.720892 DUDX -1879.94 69.0352 7273.52 PRESSURE: 690 -4796.42 -136.032 -103.039 -136.032 -4859.9 63.5645 -103.039 63.5645 -4487.24 GPRESSURE: 690 -4687.06 -138.495 -114.344 -127.837 -4762.04 59.3755 -97.7947 59.3535 -4395.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2458.0454 3589.2195 5749.4700 12.6356 -86862.4899 1116.0270 0.0000 0.0000 0.0000 -73937.0924 0.0000 -73937.0924 -73937.0924 0.0000 -4714.5198 -4614.8527 329585.6008 -4714.5198 -4614.8527 LINE MINIMIZER BRACKET: DX 5.40553e-06 0.000199869 DU -0.00106713 0.720892 DUDX -125.842 69.0352 7273.52 PRESSURE: 691 -4796.75 -136.04 -103.079 -136.04 -4860.28 63.5413 -103.079 63.5413 -4487.63 GPRESSURE: 691 -4687.06 -138.513 -114.427 -127.835 -4762.09 59.348 -97.8502 59.3405 -4395.47 ENERGY: 691 2458.2315 3589.2387 5749.4689 12.6336 -86862.6414 1115.9759 0.0000 0.0000 0.0000 -73937.0927 0.0000 -73937.0927 -73937.0927 0.0000 -4714.8858 -4614.8736 329585.6008 -4714.8858 -4614.8736 LINE MINIMIZER BRACKET: DX 7.00268e-07 0.000199869 DU -0.000741174 0.720892 DUDX 43.8017 69.0352 7273.52 PRESSURE: 692 -4796.8 -136.042 -103.087 -136.042 -4860.34 63.5377 -103.087 63.5377 -4487.69 GPRESSURE: 692 -4687.06 -138.517 -114.441 -127.836 -4762.09 59.3439 -97.8606 59.3384 -4395.48 ENERGY: 692 2458.2592 3589.2416 5749.4688 12.6333 -86862.6647 1115.9683 0.0000 0.0000 0.0000 -73937.0935 0.0000 -73937.0935 -73937.0935 0.0000 -4714.9412 -4614.8777 329585.6008 -4714.9412 -4614.8777 LINE MINIMIZER REDUCING GRADIENT FROM 45180.9 TO 45.1809 PRESSURE: 693 -4752.39 -137.981 -104.601 -137.981 -4831.64 69.2988 -104.601 69.2988 -4429.47 GPRESSURE: 693 -4711.9 -138.775 -111.778 -126.083 -4790.19 64.2342 -95.7272 63.5785 -4389.42 ENERGY: 693 2438.6030 3580.3246 5748.8245 12.7051 -86843.5032 1104.2375 0.0000 0.0000 0.0000 -73958.8084 0.0000 -73958.8084 -73958.8084 0.0000 -4671.1670 -4630.5015 329585.6008 -4671.1670 -4630.5015 PRESSURE: 694 -4713.98 -139.753 -106.34 -139.753 -4808.78 74.9124 -106.34 74.9124 -4377.04 GPRESSURE: 694 -4737.19 -138.965 -109.372 -124.281 -4818.72 69.1374 -93.8582 67.853 -4384.06 ENERGY: 694 2431.6630 3576.0460 5748.3622 12.9748 -86824.5658 1093.7980 0.0000 0.0000 0.0000 -73961.7218 0.0000 -73961.7218 -73961.7218 0.0000 -4633.2684 -4646.6585 329585.6008 -4633.2684 -4646.6585 PRESSURE: 695 -4655.25 -143.328 -110.417 -143.328 -4780.92 85.6395 -110.417 85.6395 -4288.71 GPRESSURE: 695 -4789.29 -139.703 -105.222 -121.056 -4877.49 78.9706 -90.8383 76.4617 -4374.6 ENERGY: 695 2455.8913 3581.3883 5747.9907 14.1047 -86787.1800 1076.6995 0.0000 0.0000 0.0000 -73911.1055 0.0000 -73911.1055 -73911.1055 0.0000 -4574.9580 -4680.4589 329585.6008 -4574.9580 -4680.4589 LINE MINIMIZER BRACKET: DX 0.00068954 0.00137908 DU -2.91335 50.6163 DUDX -17834.9 9448.76 63879.3 PRESSURE: 696 -4726.59 -139.169 -105.726 -139.169 -4816.04 72.9899 -105.726 72.9899 -4394.52 GPRESSURE: 696 -4728.41 -138.918 -110.187 -124.919 -4808.83 67.4382 -94.4835 66.3701 -4385.85 ENERGY: 696 2432.6239 3577.0001 5748.5012 12.8593 -86831.0980 1097.2605 0.0000 0.0000 0.0000 -73962.8530 0.0000 -73962.8530 -73962.8530 0.0000 -4645.7142 -4641.0314 329585.6008 -4645.7142 -4641.0314 LINE MINIMIZER BRACKET: DX 0.0004513 0.00023824 DU -4.04462 1.13127 DUDX -17834.9 28.3537 9448.76 LINE MINIMIZER REDUCING GRADIENT FROM 48714.6 TO 48.7146 PRESSURE: 697 -4661.42 -143.893 -105.044 -143.893 -4745.28 69.8964 -105.044 69.8964 -4380.3 GPRESSURE: 697 -4715.57 -144.899 -105.655 -129.687 -4783.73 65.7847 -93.4207 63.0417 -4410.63 ENERGY: 697 2411.0773 3571.5026 5747.7197 13.0441 -86813.1574 1086.1959 0.0000 0.0000 0.0000 -73983.6178 0.0000 -73983.6178 -73983.6178 0.0000 -4595.6683 -4636.6440 329585.6008 -4595.6683 -4636.6440 PRESSURE: 698 -4602.11 -148.24 -104.417 -148.24 -4681.33 67.1038 -104.417 67.1038 -4372.52 GPRESSURE: 698 -4703.29 -150.674 -101.121 -134.231 -4759.87 64.5191 -92.3762 60.1156 -4436.48 ENERGY: 698 2403.6908 3570.1362 5747.0830 13.3974 -86795.6278 1076.5401 0.0000 0.0000 0.0000 -73984.7802 0.0000 -73984.7802 -73984.7802 0.0000 -4551.9868 -4633.2154 329585.6008 -4551.9868 -4633.2154 PRESSURE: 699 -4500.25 -155.556 -103.518 -155.556 -4573.59 62.4031 -103.518 62.4031 -4375.43 GPRESSURE: 699 -4679.57 -161.314 -92.2776 -142.392 -4715.68 63.1364 -90.4983 55.4997 -4490.59 ENERGY: 699 2431.4387 3579.7454 5746.2413 14.6056 -86761.1834 1061.3439 0.0000 0.0000 0.0000 -73927.8086 0.0000 -73927.8086 -73927.8086 0.0000 -4483.0886 -4628.6140 329585.6008 -4483.0886 -4628.6140 LINE MINIMIZER BRACKET: DX 0.000630611 0.00126122 DU -1.16234 56.9716 DUDX -17357.4 13931.5 76387.9 PRESSURE: 700 -4627.64 -146.379 -104.658 -146.379 -4708.74 68.3234 -104.658 68.3234 -4375.28 GPRESSURE: 700 -4708.71 -148.163 -103.096 -132.264 -4770.27 65.0536 -92.806 61.3819 -4425.05 TIMING: 700 CPU: 7.56255, 0.0100404/step Wall: 7.56255, 0.0100404/step, 0.00920368 hours remaining, 3592.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 2405.2064 3570.2310 5747.3464 13.2207 -86803.3753 1080.6321 0.0000 0.0000 0.0000 -73986.7386 0.0000 -73986.7386 -73986.7386 0.0000 -4570.5567 -4634.6778 329585.6008 -4570.5567 -4634.6778 LINE MINIMIZER BRACKET: DX 0.000352147 0.000278464 DU -3.12079 1.95846 DUDX -17357.4 121.825 13931.5 PRESSURE: 701 -4630.94 -146.124 -104.715 -146.124 -4712.31 68.491 -104.715 68.491 -4375.71 GPRESSURE: 701 -4709.39 -147.829 -103.372 -131.997 -4771.61 65.1369 -92.8862 61.5573 -4423.61 ENERGY: 701 2405.5948 3570.3003 5747.3817 13.2007 -86804.3562 1081.1689 0.0000 0.0000 0.0000 -73986.7099 0.0000 -73986.7099 -73986.7099 0.0000 -4572.9883 -4634.8696 329585.6008 -4572.9883 -4634.8696 LINE MINIMIZER BRACKET: DX 3.52147e-05 0.000278464 DU -0.0287016 1.95846 DUDX -1625.25 121.825 13931.5 PRESSURE: 702 -4627.98 -146.351 -104.665 -146.351 -4709.1 68.3379 -104.665 68.3379 -4375.33 GPRESSURE: 702 -4708.78 -148.126 -103.124 -132.234 -4770.4 65.0597 -92.816 61.3973 -4424.92 ENERGY: 702 2405.2433 3570.2374 5747.3499 13.2187 -86803.4755 1080.6856 0.0000 0.0000 0.0000 -73986.7407 0.0000 -73986.7407 -73986.7407 0.0000 -4570.8015 -4634.6994 329585.6008 -4570.8015 -4634.6994 LINE MINIMIZER BRACKET: DX 3.16933e-05 3.52147e-06 DU -0.0307906 0.00208905 DUDX -1625.25 -52.8678 121.825 PRESSURE: 703 -4627.94 -146.353 -104.665 -146.353 -4709.06 68.3364 -104.665 68.3364 -4375.33 GPRESSURE: 703 -4708.77 -148.129 -103.122 -132.237 -4770.39 65.0589 -92.8154 61.3957 -4424.93 ENERGY: 703 2405.2396 3570.2367 5747.3495 13.2189 -86803.4657 1080.6802 0.0000 0.0000 0.0000 -73986.7408 0.0000 -73986.7408 -73986.7408 0.0000 -4570.7773 -4634.6974 329585.6008 -4570.7773 -4634.6974 LINE MINIMIZER BRACKET: DX 3.52147e-07 3.16933e-06 DU -6.26188e-05 0.00215167 DUDX -52.8678 -35.3971 121.825 LINE MINIMIZER REDUCING GRADIENT FROM 49771.8 TO 49.7718 PRESSURE: 704 -4692.04 -138.008 -95.3535 -138.008 -4769.91 59.8557 -95.3535 59.8557 -4422.1 GPRESSURE: 704 -4734.1 -142.852 -99.1432 -127.266 -4796.97 61.4002 -89.2925 58.4586 -4439.87 ENERGY: 704 2409.4689 3571.9612 5746.5024 13.8011 -86821.3528 1071.2490 0.0000 0.0000 0.0000 -74008.3702 0.0000 -74008.3702 -74008.3702 0.0000 -4628.0161 -4656.9840 329585.6008 -4628.0161 -4656.9840 PRESSURE: 705 -4762.25 -129.377 -86.0394 -129.377 -4837.21 51.3356 -86.0394 51.3356 -4474.69 GPRESSURE: 705 -4759.74 -137.471 -95.1524 -122.24 -4824.12 57.9095 -85.7353 55.6768 -4454.89 ENERGY: 705 2423.9313 3578.1732 5745.8519 14.8444 -86839.5765 1063.2545 0.0000 0.0000 0.0000 -74013.5212 0.0000 -74013.5212 -74013.5212 0.0000 -4691.3805 -4679.5833 329585.6008 -4691.3805 -4679.5833 PRESSURE: 706 -4921.06 -111.659 -67.5341 -111.659 -4990.77 34.3277 -67.5341 34.3277 -4596.95 GPRESSURE: 706 -4811.95 -126.76 -87.2338 -112.397 -4879.78 51.6069 -78.6096 50.6844 -4484.83 ENERGY: 706 2483.7289 3604.0299 5745.1394 18.2485 -86876.7570 1051.4664 0.0000 0.0000 0.0000 -73974.1439 0.0000 -73974.1439 -73974.1439 0.0000 -4836.2607 -4725.5190 329585.6008 -4836.2607 -4725.5190 LINE MINIMIZER BRACKET: DX 0.000601174 0.00120235 DU -5.15103 39.3773 DUDX -22258.9 5217.13 60167.7 PRESSURE: 707 -4748.48 -131.036 -87.8026 -131.036 -4823.98 52.9356 -87.8026 52.9356 -4464.32 GPRESSURE: 707 -4754.85 -138.5 -95.9075 -123.198 -4818.94 58.5423 -86.413 56.1773 -4452.07 ENERGY: 707 2420.4080 3576.6538 5745.9599 14.6124 -86836.1081 1064.6584 0.0000 0.0000 0.0000 -74013.8155 0.0000 -74013.8155 -74013.8155 0.0000 -4678.9261 -4675.2886 329585.6008 -4678.9261 -4675.2886 LINE MINIMIZER BRACKET: DX 0.000487416 0.000113758 DU -5.44535 0.294318 DUDX -22258.9 19.4375 5217.13 LINE MINIMIZER REDUCING GRADIENT FROM 33295.4 TO 33.2954 PRESSURE: 708 -4797.54 -136.369 -85.7586 -136.369 -4865.02 48.339 -85.7586 48.339 -4492.9 GPRESSURE: 708 -4768.94 -143.896 -96.7848 -127.6 -4828.11 53.072 -85.5322 52.348 -4445.48 ENERGY: 708 2432.3109 3578.1164 5745.0721 14.6903 -86857.2323 1056.3194 0.0000 0.0000 0.0000 -74030.7232 0.0000 -74030.7232 -74030.7232 0.0000 -4718.4859 -4680.8415 329585.6008 -4718.4859 -4680.8415 PRESSURE: 709 -4850.92 -141.366 -83.6387 -141.366 -4910.42 43.5624 -83.6387 43.5624 -4525.92 GPRESSURE: 709 -4783.27 -149.098 -97.5863 -131.799 -4837.45 47.5739 -84.5667 48.4067 -4439.22 ENERGY: 709 2452.0960 3583.0725 5744.3134 14.8589 -86878.6179 1048.9048 0.0000 0.0000 0.0000 -74035.3723 0.0000 -74035.3723 -74035.3723 0.0000 -4762.4203 -4686.6458 329585.6008 -4762.4203 -4686.6458 PRESSURE: 710 -4970.46 -150.789 -78.8753 -150.789 -5014.54 33.2915 -78.8753 33.2915 -4604.93 GPRESSURE: 710 -4812.46 -159.35 -98.6908 -140.055 -4856.8 36.3192 -82.0976 40.039 -4427.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2515.2769 3603.4504 5743.1831 15.4624 -86922.0502 1036.7894 0.0000 0.0000 0.0000 -74007.8880 0.0000 -74007.8880 -74007.8880 0.0000 -4863.3109 -4698.9100 329585.6008 -4863.3109 -4698.9100 LINE MINIMIZER BRACKET: DX 0.000692569 0.00138514 DU -4.6491 27.4843 DUDX -15543.1 2158.82 37450 PRESSURE: 711 -4844.21 -140.776 -83.8995 -140.776 -4904.64 44.1545 -83.8995 44.1545 -4521.68 GPRESSURE: 711 -4781.53 -148.475 -97.4927 -131.301 -4836.28 48.2449 -84.6867 48.8947 -4439.98 ENERGY: 711 2449.2680 3582.2829 5744.3988 14.8336 -86876.0052 1049.7581 0.0000 0.0000 0.0000 -74035.4638 0.0000 -74035.4638 -74035.4638 0.0000 -4756.8445 -4685.9291 329585.6008 -4756.8445 -4685.9291 LINE MINIMIZER BRACKET: DX 0.000608305 8.42648e-05 DU -4.74057 0.0914768 DUDX -15543.1 7.3333 2158.82 LINE MINIMIZER REDUCING GRADIENT FROM 34328.9 TO 34.3289 PRESSURE: 712 -4818.9 -139.038 -88.6906 -139.038 -4878.73 45.8527 -88.6906 45.8527 -4527.94 GPRESSURE: 712 -4791.74 -147.071 -97.0184 -128.804 -4847.22 50.1684 -86.6025 50.1179 -4478.83 ENERGY: 712 2433.9467 3579.5884 5743.9462 14.2878 -86863.8250 1042.3125 0.0000 0.0000 0.0000 -74049.7435 0.0000 -74049.7435 -74049.7435 0.0000 -4741.8596 -4705.9301 329585.6008 -4741.8596 -4705.9301 PRESSURE: 713 -4797.31 -137.223 -93.2373 -137.223 -4856.73 47.9228 -93.2373 47.9228 -4539.8 GPRESSURE: 713 -4802.04 -145.627 -96.3423 -126.29 -4858.39 52.444 -88.2764 51.7046 -4519.53 ENERGY: 713 2428.1901 3580.9309 5743.6125 13.8627 -86851.8989 1035.7273 0.0000 0.0000 0.0000 -74049.5754 0.0000 -74049.5754 -74049.5754 0.0000 -4731.2803 -4726.6514 329585.6008 -4731.2803 -4726.6514 LINE MINIMIZER BRACKET: DX 0.000626249 0.000626249 DU -14.2797 0.168093 DUDX -34328.9 -11311.5 11728.4 PRESSURE: 714 -4807.91 -138.226 -90.9422 -138.226 -4867.47 46.8133 -90.9422 46.8133 -4533.05 GPRESSURE: 714 -4796.78 -146.436 -96.7133 -127.644 -4852.61 51.2306 -87.45 50.8439 -4498.49 ENERGY: 714 2429.9425 3579.7367 5743.7682 14.0643 -86857.9700 1038.9894 0.0000 0.0000 0.0000 -74051.4688 0.0000 -74051.4688 -74051.4688 0.0000 -4736.1434 -4715.9595 329585.6008 -4736.1434 -4715.9595 LINE MINIMIZER BRACKET: DX 0.000305867 0.000320383 DU -1.72534 1.89343 DUDX -11311.5 -61.8597 11728.4 PRESSURE: 715 -4806.8 -138.138 -91.1713 -138.138 -4866.35 46.9207 -91.1713 46.9207 -4533.67 GPRESSURE: 715 -4797.29 -146.367 -96.6747 -127.52 -4853.18 51.3467 -87.5324 50.9268 -4500.58 ENERGY: 715 2429.6549 3579.8082 5743.7512 14.0426 -86857.3610 1038.6531 0.0000 0.0000 0.0000 -74051.4508 0.0000 -74051.4508 -74051.4508 0.0000 -4735.6064 -4717.0206 329585.6008 -4735.6064 -4717.0206 LINE MINIMIZER BRACKET: DX 0.000305867 3.20383e-05 DU -1.72534 0.0179737 DUDX -11311.5 -61.8597 1116.8 PRESSURE: 716 -4807.8 -138.22 -90.9634 -138.22 -4867.36 46.827 -90.9634 46.827 -4533.12 GPRESSURE: 716 -4796.83 -146.433 -96.7078 -127.635 -4852.67 51.2454 -87.4568 50.8555 -4498.71 ENERGY: 716 2429.9126 3579.7434 5743.7665 14.0621 -86857.9125 1038.9557 0.0000 0.0000 0.0000 -74051.4722 0.0000 -74051.4722 -74051.4722 0.0000 -4736.0933 -4716.0697 329585.6008 -4736.0933 -4716.0697 LINE MINIMIZER BRACKET: DX 3.20383e-06 2.88344e-05 DU -0.00338528 0.021359 DUDX -61.8597 56.0134 1116.8 PRESSURE: 717 -4807.81 -138.221 -90.9606 -138.221 -4867.37 46.8258 -90.9606 46.8258 -4533.12 GPRESSURE: 717 -4796.82 -146.434 -96.7075 -127.636 -4852.66 51.2441 -87.4554 50.8546 -4498.69 ENERGY: 717 2429.9156 3579.7427 5743.7667 14.0623 -86857.9180 1038.9590 0.0000 0.0000 0.0000 -74051.4716 0.0000 -74051.4716 -74051.4716 0.0000 -4736.0980 -4716.0583 329585.6008 -4736.0980 -4716.0583 LINE MINIMIZER BRACKET: DX 3.20383e-07 2.88344e-05 DU -0.000579715 0.021359 DUDX 44.2249 56.0134 1116.8 PRESSURE: 718 -4807.8 -138.22 -90.9634 -138.22 -4867.36 46.827 -90.9634 46.827 -4533.12 GPRESSURE: 718 -4796.83 -146.433 -96.7078 -127.635 -4852.67 51.2454 -87.4568 50.8555 -4498.71 ENERGY: 718 2429.9126 3579.7434 5743.7665 14.0621 -86857.9125 1038.9557 0.0000 0.0000 0.0000 -74051.4722 0.0000 -74051.4722 -74051.4722 0.0000 -4736.0933 -4716.0697 329585.6008 -4736.0933 -4716.0697 LINE MINIMIZER REDUCING GRADIENT FROM 32810.3 TO 32.8103 PRESSURE: 719 -4780.92 -140.494 -93.2243 -140.494 -4841.05 44.6244 -93.2243 44.6244 -4489.82 GPRESSURE: 719 -4794.01 -147.971 -96.1301 -129.99 -4851.45 50.2899 -89.7877 49.1134 -4487.54 ENERGY: 719 2418.9578 3576.3662 5743.5702 13.6423 -86847.5512 1034.8576 0.0000 0.0000 0.0000 -74060.1573 0.0000 -74060.1573 -74060.1573 0.0000 -4703.9303 -4710.9975 329585.6008 -4703.9303 -4710.9975 PRESSURE: 720 -4755.09 -142.802 -95.5069 -142.802 -4815.71 42.4556 -95.5069 42.4556 -4447.5 GPRESSURE: 720 -4791.34 -149.585 -95.5822 -132.423 -4850.29 49.3817 -92.1526 47.4109 -4476.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2409.7290 3573.6243 5743.4193 13.3083 -86837.3001 1030.9623 0.0000 0.0000 0.0000 -74066.2568 0.0000 -74066.2568 -74066.2568 0.0000 -4672.7684 -4706.0390 329585.6008 -4672.7684 -4706.0390 PRESSURE: 721 -4706.18 -147.11 -100.074 -147.11 -4767.79 37.9875 -100.074 37.9875 -4365.8 GPRESSURE: 721 -4786.07 -152.63 -94.5091 -137.088 -4847.99 47.4896 -96.9276 43.9115 -4454.79 ENERGY: 721 2396.4354 3570.0475 5743.2539 12.8969 -86816.9631 1023.7759 0.0000 0.0000 0.0000 -74070.5536 0.0000 -74070.5536 -74070.5536 0.0000 -4613.2573 -4696.2835 329585.6008 -4613.2573 -4696.2835 PRESSURE: 722 -4619.5 -155.298 -109.54 -155.298 -4683.27 28.7925 -109.54 28.7925 -4214.3 GPRESSURE: 722 -4775.94 -158.801 -92.8057 -146.478 -4843.88 43.6114 -106.946 36.7703 -4413.14 ENERGY: 722 2390.4133 3570.5320 5743.4439 13.0872 -86777.1093 1011.7927 0.0000 0.0000 0.0000 -74047.8402 0.0000 -74047.8402 -74047.8402 0.0000 -4505.6883 -4677.6530 329585.6008 -4505.6883 -4677.6530 LINE MINIMIZER BRACKET: DX 0.000612675 0.00122535 DU -4.29674 22.7134 DUDX -15632.6 1480.21 35509.7 PRESSURE: 723 -4710.94 -146.692 -99.6072 -146.692 -4772.45 38.4197 -99.6072 38.4197 -4373.8 GPRESSURE: 723 -4786.63 -152.329 -94.606 -136.627 -4848.25 47.6598 -96.439 44.2462 -4456.94 ENERGY: 723 2397.4556 3570.2907 5743.2623 12.9227 -86819.0078 1024.4585 0.0000 0.0000 0.0000 -74070.6180 0.0000 -74070.6180 -74070.6180 0.0000 -4619.0640 -4697.2734 329585.6008 -4619.0640 -4697.2734 LINE MINIMIZER BRACKET: DX 0.000551408 6.12675e-05 DU -4.36117 0.0644275 DUDX -15632.6 -227.845 1480.21 PRESSURE: 724 -4710.47 -146.737 -99.6569 -146.737 -4771.99 38.3769 -99.6569 38.3769 -4373 GPRESSURE: 724 -4786.58 -152.363 -94.5995 -136.676 -4848.23 47.6427 -96.4907 44.2133 -4456.73 ENERGY: 724 2397.3505 3570.2652 5743.2614 12.9200 -86818.8078 1024.3899 0.0000 0.0000 0.0000 -74070.6209 0.0000 -74070.6209 -74070.6209 0.0000 -4618.4870 -4697.1793 329585.6008 -4618.4870 -4697.1793 LINE MINIMIZER BRACKET: DX 6.12675e-06 5.51408e-05 DU -0.00288822 0.0673157 DUDX -227.845 -56.9983 1480.21 PRESSURE: 725 -4710.03 -146.769 -99.6956 -146.769 -4771.56 38.3395 -99.6956 38.3395 -4372.28 GPRESSURE: 725 -4786.52 -152.385 -94.5867 -136.712 -4848.2 47.6295 -96.5317 44.1839 -4456.53 ENERGY: 725 2397.2565 3570.2425 5743.2606 12.9175 -86818.6196 1024.3282 0.0000 0.0000 0.0000 -74070.6143 0.0000 -74070.6143 -74070.6143 0.0000 -4617.9583 -4697.0852 329585.6008 -4617.9583 -4697.0852 LINE MINIMIZER BRACKET: DX 6.12675e-06 5.51408e-06 DU -0.00288822 0.00659546 DUDX -227.845 -56.9983 96.776 PRESSURE: 726 -4710.43 -146.738 -99.6591 -146.738 -4771.94 38.3741 -99.6591 38.3741 -4372.93 GPRESSURE: 726 -4786.57 -152.363 -94.5966 -136.677 -4848.22 47.6423 -96.4933 44.2112 -4456.71 ENERGY: 726 2397.3410 3570.2629 5743.2613 12.9197 -86818.7879 1024.3837 0.0000 0.0000 0.0000 -74070.6192 0.0000 -74070.6192 -74070.6192 0.0000 -4618.4329 -4697.1687 329585.6008 -4618.4329 -4697.1687 LINE MINIMIZER BRACKET: DX 6.12675e-06 5.51408e-07 DU -0.00288822 0.0017395 DUDX -227.845 -56.9983 -41.6324 PRESSURE: 727 -4710.47 -146.737 -99.6569 -146.737 -4771.99 38.3769 -99.6569 38.3769 -4373 GPRESSURE: 727 -4786.58 -152.363 -94.5995 -136.676 -4848.23 47.6427 -96.4907 44.2133 -4456.73 ENERGY: 727 2397.3505 3570.2652 5743.2614 12.9200 -86818.8078 1024.3899 0.0000 0.0000 0.0000 -74070.6209 0.0000 -74070.6209 -74070.6209 0.0000 -4618.4870 -4697.1793 329585.6008 -4618.4870 -4697.1793 LINE MINIMIZER REDUCING GRADIENT FROM 27981.3 TO 27.9813 PRESSURE: 728 -4766.12 -142.501 -97.9222 -142.501 -4823.64 43.0566 -97.9222 43.0566 -4420.13 GPRESSURE: 728 -4798.44 -148.21 -94.5833 -134.274 -4859.31 50.4004 -98.1975 48.3551 -4465.39 ENERGY: 728 2408.0474 3571.5870 5742.8459 12.7614 -86837.6166 1017.7233 0.0000 0.0000 0.0000 -74084.6516 0.0000 -74084.6516 -74084.6516 0.0000 -4669.9642 -4707.7134 329585.6008 -4669.9642 -4707.7134 PRESSURE: 729 -4824.87 -138.163 -96.0821 -138.163 -4878.35 47.7029 -96.0821 47.7029 -4470.17 GPRESSURE: 729 -4810.31 -144.106 -94.4408 -131.914 -4870.59 53.1662 -99.7891 52.5063 -4474.31 ENERGY: 729 2423.0555 3575.2270 5742.5153 12.6480 -86856.6415 1011.6357 0.0000 0.0000 0.0000 -74091.5600 0.0000 -74091.5600 -74091.5600 0.0000 -4724.4611 -4718.4073 329585.6008 -4724.4611 -4718.4073 PRESSURE: 730 -4951.88 -129.056 -92.2522 -129.056 -4996.32 56.7554 -92.2522 56.7554 -4578.95 GPRESSURE: 730 -4834.25 -135.912 -93.9695 -127.204 -4893.23 58.6313 -102.783 60.7063 -4492.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2466.0953 3589.4497 5742.1072 12.5590 -86895.2190 1001.1935 0.0000 0.0000 0.0000 -74083.8144 0.0000 -74083.8144 -74083.8144 0.0000 -4842.3827 -4740.1472 329585.6008 -4842.3827 -4740.1472 LINE MINIMIZER BRACKET: DX 0.000629843 0.00125969 DU -6.90842 7.74567 DUDX -16674.3 -5341.56 17421.2 PRESSURE: 731 -4853.26 -136.104 -95.2327 -136.104 -4904.75 49.7844 -95.2327 49.7844 -4494.46 GPRESSURE: 731 -4815.87 -142.207 -94.3761 -130.825 -4875.84 54.3936 -100.526 54.3749 -4478.59 ENERGY: 731 2431.5062 3577.7077 5742.3904 12.6108 -86865.5576 1009.0025 0.0000 0.0000 0.0000 -74092.3400 0.0000 -74092.3400 -74092.3400 0.0000 -4750.8221 -4723.4323 329585.6008 -4750.8221 -4723.4323 LINE MINIMIZER BRACKET: DX 0.000292795 0.000966891 DU -0.779953 8.52562 DUDX -5341.56 -62.9842 17421.2 PRESSURE: 732 -4862.79 -135.423 -94.9269 -135.423 -4913.58 50.4865 -94.9269 50.4865 -4502.61 GPRESSURE: 732 -4817.7 -141.587 -94.3285 -130.47 -4877.56 54.8166 -100.746 55.0072 -4480.01 ENERGY: 732 2434.5029 3578.6367 5742.3532 12.6007 -86868.5052 1008.1604 0.0000 0.0000 0.0000 -74092.2513 0.0000 -74092.2513 -74092.2513 0.0000 -4759.6625 -4725.0902 329585.6008 -4759.6625 -4725.0902 LINE MINIMIZER BRACKET: DX 0.000292795 9.66891e-05 DU -0.779953 0.0887113 DUDX -5341.56 -62.9842 1681.8 PRESSURE: 733 -4854.21 -136.038 -95.2074 -136.038 -4905.62 49.8605 -95.2074 49.8605 -4495.25 GPRESSURE: 733 -4816.05 -142.147 -94.3767 -130.791 -4876.01 54.4417 -100.553 54.4438 -4478.71 ENERGY: 733 2431.8013 3577.7981 5742.3866 12.6098 -86865.8447 1008.9177 0.0000 0.0000 0.0000 -74092.3312 0.0000 -74092.3312 -74092.3312 0.0000 -4751.6941 -4723.5895 329585.6008 -4751.6941 -4723.5895 LINE MINIMIZER BRACKET: DX 0.000292795 9.66891e-06 DU -0.779953 0.00874092 DUDX -5341.56 -62.9842 111.496 PRESSURE: 734 -4853.36 -136.097 -95.2299 -136.097 -4904.83 49.7916 -95.2299 49.7916 -4494.54 GPRESSURE: 734 -4815.88 -142.201 -94.3759 -130.821 -4875.86 54.3979 -100.528 54.3814 -4478.6 ENERGY: 734 2431.5357 3577.7167 5742.3900 12.6107 -86865.5874 1008.9941 0.0000 0.0000 0.0000 -74092.3402 0.0000 -74092.3402 -74092.3402 0.0000 -4750.9105 -4723.4492 329585.6008 -4750.9105 -4723.4492 LINE MINIMIZER BRACKET: DX 9.66891e-07 8.70202e-06 DU -0.000238028 0.00897895 DUDX -62.9842 -45.5411 111.496 PRESSURE: 735 -4853.44 -136.09 -95.2273 -136.09 -4904.91 49.7979 -95.2273 49.7979 -4494.61 GPRESSURE: 735 -4815.9 -142.195 -94.3756 -130.818 -4875.88 54.4017 -100.53 54.3871 -4478.61 ENERGY: 735 2431.5622 3577.7248 5742.3897 12.6106 -86865.6140 1008.9864 0.0000 0.0000 0.0000 -74092.3402 0.0000 -74092.3402 -74092.3402 0.0000 -4750.9898 -4723.4642 329585.6008 -4750.9898 -4723.4642 LINE MINIMIZER BRACKET: DX 8.70202e-07 7.83182e-06 DU -2.92862e-05 0.00900824 DUDX -45.5411 -29.843 111.496 PRESSURE: 736 -4853.52 -136.089 -95.2305 -136.089 -4904.98 49.8041 -95.2305 49.8041 -4494.68 GPRESSURE: 736 -4815.92 -142.194 -94.381 -130.819 -4875.89 54.4056 -100.538 54.3925 -4478.62 ENERGY: 736 2431.5861 3577.7321 5742.3894 12.6105 -86865.6374 1008.9795 0.0000 0.0000 0.0000 -74092.3398 0.0000 -74092.3398 -74092.3398 0.0000 -4751.0607 -4723.4774 329585.6008 -4751.0607 -4723.4774 LINE MINIMIZER BRACKET: DX 8.70202e-07 7.83182e-07 DU -2.92862e-05 0.000440424 DUDX -45.5411 -29.843 -15.699 PRESSURE: 737 -4853.44 -136.09 -95.2273 -136.09 -4904.91 49.7979 -95.2273 49.7979 -4494.61 GPRESSURE: 737 -4815.9 -142.195 -94.3756 -130.818 -4875.88 54.4017 -100.53 54.3871 -4478.61 ENERGY: 737 2431.5622 3577.7248 5742.3897 12.6106 -86865.6140 1008.9864 0.0000 0.0000 0.0000 -74092.3402 0.0000 -74092.3402 -74092.3402 0.0000 -4750.9898 -4723.4642 329585.6008 -4750.9898 -4723.4642 LINE MINIMIZER REDUCING GRADIENT FROM 30023.1 TO 30.0231 PRESSURE: 738 -4880.88 -140.58 -98.9464 -140.58 -4939.25 47.0306 -98.9464 47.0306 -4534.28 GPRESSURE: 738 -4823.35 -145.851 -94.3187 -135.98 -4887.34 50.4041 -99.7954 51.6485 -4496.68 ENERGY: 738 2434.3976 3577.7310 5741.6009 12.8083 -86874.6415 1003.0952 0.0000 0.0000 0.0000 -74105.0085 0.0000 -74105.0085 -74105.0085 0.0000 -4784.8005 -4735.7904 329585.6008 -4784.8005 -4735.7904 PRESSURE: 739 -4911.45 -145.065 -102.825 -145.065 -4976.82 44.5791 -102.825 44.5791 -4577.24 GPRESSURE: 739 -4831 -149.622 -94.418 -141.256 -4899.15 46.6309 -99.2267 49.1458 -4515.24 ENERGY: 739 2443.2769 3580.0436 5740.9461 13.1854 -86883.8379 997.7964 0.0000 0.0000 0.0000 -74108.5895 0.0000 -74108.5895 -74108.5895 0.0000 -4821.8391 -4748.4639 329585.6008 -4821.8391 -4748.4639 PRESSURE: 740 -4982.39 -153.963 -111.032 -153.963 -5061.97 40.2414 -111.032 40.2414 -4673.69 GPRESSURE: 740 -4847.23 -157.488 -95.0576 -152.074 -4924.01 39.3927 -98.5606 44.4412 -4554.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2479.2099 3591.6168 5740.0274 14.5400 -86903.0927 988.9799 0.0000 0.0000 0.0000 -74088.7188 0.0000 -74088.7188 -74088.7188 0.0000 -4906.0161 -4775.2331 329585.6008 -4906.0161 -4775.2331 LINE MINIMIZER BRACKET: DX 0.000575203 0.00115041 DU -3.58097 19.8706 DUDX -14323 1436.36 33110.9 PRESSURE: 741 -4908.25 -144.627 -102.421 -144.627 -4972.91 44.8105 -102.421 44.8105 -4572.76 GPRESSURE: 741 -4830.23 -149.249 -94.3927 -140.735 -4897.94 46.9989 -99.2677 49.3861 -4513.33 ENERGY: 741 2442.1167 3579.7084 5741.0055 13.1392 -86882.8964 998.2996 0.0000 0.0000 0.0000 -74108.6270 0.0000 -74108.6270 -74108.6270 0.0000 -4817.9732 -4747.1640 329585.6008 -4817.9732 -4747.1640 LINE MINIMIZER BRACKET: DX 0.000517683 5.75203e-05 DU -3.61853 0.0375604 DUDX -14323 -141.827 1436.36 PRESSURE: 742 -4908.56 -144.675 -102.454 -144.675 -4973.31 44.7882 -102.454 44.7882 -4573.21 GPRESSURE: 742 -4830.3 -149.29 -94.3877 -140.791 -4898.07 46.9627 -99.2568 49.3625 -4513.52 ENERGY: 742 2442.2300 3579.7408 5740.9995 13.1438 -86882.9917 998.2491 0.0000 0.0000 0.0000 -74108.6286 0.0000 -74108.6286 -74108.6286 0.0000 -4818.3598 -4747.2954 329585.6008 -4818.3598 -4747.2954 LINE MINIMIZER BRACKET: DX 5.75203e-06 5.17683e-05 DU -0.00156652 0.0391269 DUDX -141.827 15.976 1436.36 LINE MINIMIZER REDUCING GRADIENT FROM 29444.6 TO 29.4446 PRESSURE: 743 -4869 -145.997 -110.369 -145.997 -4945.45 46.8772 -110.369 46.8772 -4524.83 GPRESSURE: 743 -4831.6 -147.299 -99.2651 -137.301 -4907.23 49.1002 -103.801 51.3798 -4503.34 ENERGY: 743 2428.4426 3573.9527 5739.9172 13.3531 -86868.3562 992.2070 0.0000 0.0000 0.0000 -74120.4835 0.0000 -74120.4835 -74120.4835 0.0000 -4779.7590 -4747.3883 329585.6008 -4779.7590 -4747.3883 PRESSURE: 744 -4832.82 -147.101 -117.952 -147.101 -4920.78 49.1166 -117.952 49.1166 -4479.45 GPRESSURE: 744 -4833.5 -145.168 -103.783 -133.659 -4916.85 51.3681 -107.988 53.5172 -4493.61 ENERGY: 744 2421.2593 3570.3463 5738.9392 13.6770 -86853.8758 986.7363 0.0000 0.0000 0.0000 -74122.9177 0.0000 -74122.9177 -74122.9177 0.0000 -4744.3503 -4747.9874 329585.6008 -4744.3503 -4747.9874 PRESSURE: 745 -4770.79 -149.061 -132.577 -149.061 -4880.98 53.9337 -132.577 53.9337 -4398.14 GPRESSURE: 745 -4839.33 -140.893 -112.197 -126.343 -4937.47 56.1896 -115.745 58.0712 -4475.92 ENERGY: 745 2426.6218 3569.6464 5737.3002 14.6583 -86825.5552 977.5109 0.0000 0.0000 0.0000 -74099.8176 0.0000 -74099.8176 -74099.8176 0.0000 -4683.3037 -4750.9063 329585.6008 -4683.3037 -4750.9063 LINE MINIMIZER BRACKET: DX 0.000561428 0.00112286 DU -2.43418 23.1 DUDX -12726.2 3938.66 37111.2 PRESSURE: 746 -4841.16 -146.871 -116.147 -146.871 -4926.39 48.5794 -116.147 48.5794 -4489.99 GPRESSURE: 746 -4833.02 -145.702 -102.708 -134.553 -4914.55 50.8269 -106.994 53.008 -4495.9 ENERGY: 746 2422.3713 3571.0072 5739.1624 13.5896 -86857.3270 987.9866 0.0000 0.0000 0.0000 -74123.2098 0.0000 -74123.2098 -74123.2098 0.0000 -4752.5106 -4747.8226 329585.6008 -4752.5106 -4747.8226 LINE MINIMIZER BRACKET: DX 0.000427806 0.000133622 DU -2.72636 0.292176 DUDX -12726.2 -22.8291 3938.66 LINE MINIMIZER REDUCING GRADIENT FROM 31385.5 TO 31.3855 PRESSURE: 747 -4812.23 -150.901 -109.225 -150.901 -4894.9 47.9353 -109.225 47.9353 -4477.57 GPRESSURE: 747 -4839.29 -148.825 -100.909 -133.169 -4918.39 51.6404 -104.929 53.2034 -4505.91 ENERGY: 747 2409.6520 3566.2848 5738.2301 13.7800 -86846.4507 982.3983 0.0000 0.0000 0.0000 -74136.1056 0.0000 -74136.1056 -74136.1056 0.0000 -4728.2319 -4754.5302 329585.6008 -4728.2319 -4754.5302 PRESSURE: 748 -4786.53 -154.823 -102.356 -154.823 -4866.48 47.39 -102.356 47.39 -4468.03 GPRESSURE: 748 -4845.83 -152.014 -99.0871 -131.814 -4922.43 52.5212 -102.851 53.4546 -4516.07 ENERGY: 748 2401.5002 3563.5662 5737.4087 14.0670 -86835.7743 977.3600 0.0000 0.0000 0.0000 -74141.8723 0.0000 -74141.8723 -74141.8723 0.0000 -4707.0116 -4761.4433 329585.6008 -4707.0116 -4761.4433 PRESSURE: 749 -4744.83 -162.646 -88.7804 -162.646 -4819.32 46.7992 -88.7804 46.7992 -4457.81 GPRESSURE: 749 -4859.68 -158.89 -95.3895 -129.489 -4931.6 54.6915 -98.6384 54.2946 -4537.05 ENERGY: 749 2398.9160 3564.1323 5736.0883 14.9374 -86815.2433 968.9504 0.0000 0.0000 0.0000 -74132.2189 0.0000 -74132.2189 -74132.2189 0.0000 -4673.9882 -4776.1107 329585.6008 -4673.9882 -4776.1107 LINE MINIMIZER BRACKET: DX 0.000525221 0.00105044 DU -5.76671 9.65344 DUDX -17854.9 -4318.7 22791.9 PRESSURE: 750 -4778.97 -156.107 -100.201 -156.107 -4858.03 47.2703 -100.201 47.2703 -4465.58 GPRESSURE: 750 -4847.95 -153.104 -98.5314 -131.439 -4923.75 52.851 -102.211 53.5777 -4519.35 TIMING: 750 CPU: 8.0647, 0.010043/step Wall: 8.0647, 0.0100429/step, 0.00906654 hours remaining, 3628.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 2399.8581 3563.1194 5737.1691 14.1794 -86832.3942 975.8659 0.0000 0.0000 0.0000 -74142.2023 0.0000 -74142.2023 -74142.2023 0.0000 -4700.8612 -4763.6849 329585.6008 -4700.8612 -4763.6849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 LINE MINIMIZER BRACKET: DX 0.000167913 0.000882528 DU -0.330014 9.98345 DUDX -4318.7 10.5835 22791.9 LINE MINIMIZER REDUCING GRADIENT FROM 28037.5 TO 28.0375 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 0.013 seconds, 3628.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.003 seconds, 3628.035 MB of memory in use PRESSURE: 751 -4830.62 -151.608 -96.8896 -151.608 -4904.97 48.7567 -96.8896 48.7567 -4527.65 GPRESSURE: 751 -4859.5 -151.816 -99.6802 -131.725 -4929.91 55.2401 -102.581 54.786 -4538.29 ENERGY: 751 2412.4414 3565.0173 5736.6446 14.1355 -86854.1848 971.8399 0.0000 0.0000 0.0000 -74154.1060 0.0000 -74154.1060 -74154.1060 0.0000 -4754.4098 -4775.8993 329585.6008 -4754.4098 -4775.8993 PRESSURE: 752 -4885.05 -146.993 -93.4854 -146.993 -4954.56 50.377 -93.4854 50.377 -4592.37 GPRESSURE: 752 -4871.37 -150.526 -100.719 -132.008 -4936.26 57.7817 -102.842 56.1526 -4557.5 ENERGY: 752 2429.6254 3568.3692 5736.1860 14.1735 -86876.1785 968.2784 0.0000 0.0000 0.0000 -74159.5461 0.0000 -74159.5461 -74159.5461 0.0000 -4810.6602 -4788.3761 329585.6008 -4810.6602 -4788.3761 PRESSURE: 753 -5002.08 -137.335 -86.4078 -137.335 -5061.38 53.6362 -86.4078 53.6362 -4729.8 GPRESSURE: 753 -4895.86 -147.886 -102.495 -132.522 -4949.27 62.9481 -103.03 58.9384 -4596.73 ENERGY: 753 2477.8613 3579.4243 5735.4603 14.4920 -86920.6376 962.5703 0.0000 0.0000 0.0000 -74150.8293 0.0000 -74150.8293 -74150.8293 0.0000 -4931.0872 -4813.9527 329585.6008 -4931.0872 -4813.9527 LINE MINIMIZER BRACKET: DX 0.00053817 0.00107634 DU -5.44017 8.71686 DUDX -16043 -4020.89 20125.2 PRESSURE: 754 -4903.7 -145.457 -92.3361 -145.457 -4971.49 50.8938 -92.3361 50.8938 -4614.37 GPRESSURE: 754 -4875.35 -150.123 -101.041 -132.125 -4938.3 58.6065 -102.907 56.5867 -4563.87 ENERGY: 754 2436.3456 3569.8019 5736.0481 14.2041 -86883.4611 967.2002 0.0000 0.0000 0.0000 -74159.8613 0.0000 -74159.8613 -74159.8613 0.0000 -4829.8493 -4792.5049 329585.6008 -4829.8493 -4792.5049 LINE MINIMIZER BRACKET: DX 0.000178549 0.000897791 DU -0.31512 9.03198 DUDX -4020.89 -25.4768 20125.2 LINE MINIMIZER REDUCING GRADIENT FROM 31138.7 TO 31.1387 PRESSURE: 755 -4929.99 -142.463 -97.5048 -142.463 -5004.66 55.036 -97.5048 55.036 -4627.38 GPRESSURE: 755 -4880.1 -150.39 -104.132 -133.261 -4949.28 59.7179 -106.557 58.0041 -4562.06 ENERGY: 755 2441.7874 3570.3052 5735.7916 14.0867 -86896.9524 963.7057 0.0000 0.0000 0.0000 -74171.2759 0.0000 -74171.2759 -74171.2759 0.0000 -4854.0093 -4797.1470 329585.6008 -4854.0093 -4797.1470 PRESSURE: 756 -4959.32 -139.426 -102.672 -139.426 -5040.82 59.2536 -102.672 59.2536 -4643.85 GPRESSURE: 756 -4885.3 -150.742 -107.254 -134.486 -4960.7 60.8981 -110.228 59.5076 -4561.23 ENERGY: 756 2452.4472 3572.8065 5735.6250 14.1096 -86910.8246 960.7052 0.0000 0.0000 0.0000 -74175.1310 0.0000 -74175.1310 -74175.1310 0.0000 -4881.3317 -4802.4116 329585.6008 -4881.3317 -4802.4116 PRESSURE: 757 -5026.28 -133.286 -112.991 -133.286 -5121.04 67.8632 -112.991 67.8632 -4686.62 GPRESSURE: 757 -4896.26 -151.752 -113.551 -137.219 -4983.81 63.3878 -117.671 62.7395 -4561.94 ENERGY: 757 2489.4708 3583.7795 5735.5581 14.5573 -86939.0324 956.2135 0.0000 0.0000 0.0000 -74159.4532 0.0000 -74159.4532 -74159.4532 0.0000 -4944.6457 -4814.0042 329585.6008 -4944.6457 -4814.0042 LINE MINIMIZER BRACKET: DX 0.000492389 0.000984778 DU -3.85514 15.6778 DUDX -15486.7 176.744 31555.9 PRESSURE: 758 -4956.24 -139.756 -102.143 -139.756 -5037.08 58.8278 -102.143 58.8278 -4642.03 GPRESSURE: 758 -4884.75 -150.726 -106.927 -134.382 -4959.55 60.7772 -109.848 59.3527 -4561.25 ENERGY: 758 2451.1461 3572.4666 5735.6376 14.1012 -86909.4129 960.9829 0.0000 0.0000 0.0000 -74175.0785 0.0000 -74175.0785 -74175.0785 0.0000 -4878.4487 -4801.8490 329585.6008 -4878.4487 -4801.8490 LINE MINIMIZER BRACKET: DX 4.92389e-05 0.000984778 DU -0.0525372 15.6778 DUDX -1390.08 176.744 31555.9 PRESSURE: 759 -4959.01 -139.464 -102.626 -139.464 -5040.45 59.2094 -102.626 59.2094 -4643.66 GPRESSURE: 759 -4885.25 -150.745 -107.228 -134.48 -4960.59 60.8841 -110.197 59.4905 -4561.22 ENERGY: 759 2452.3148 3572.7716 5735.6262 14.1087 -86910.6834 960.7328 0.0000 0.0000 0.0000 -74175.1293 0.0000 -74175.1293 -74175.1293 0.0000 -4881.0422 -4802.3553 329585.6008 -4881.0422 -4802.3553 LINE MINIMIZER BRACKET: DX 4.92389e-06 0.000984778 DU -0.0017196 15.6778 DUDX 20.0547 176.744 31555.9 PRESSURE: 760 -4959.32 -139.426 -102.672 -139.426 -5040.82 59.2536 -102.672 59.2536 -4643.85 GPRESSURE: 760 -4885.3 -150.742 -107.254 -134.486 -4960.7 60.8981 -110.228 59.5076 -4561.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2452.4472 3572.8065 5735.6250 14.1096 -86910.8246 960.7052 0.0000 0.0000 0.0000 -74175.1310 0.0000 -74175.1310 -74175.1310 0.0000 -4881.3317 -4802.4116 329585.6008 -4881.3317 -4802.4116 LINE MINIMIZER REDUCING GRADIENT FROM 31953.5 TO 31.9535 PRESSURE: 761 -4923.35 -141.788 -105.138 -141.788 -4998.84 60.6904 -105.138 60.6904 -4614.82 GPRESSURE: 761 -4882.47 -152.771 -107.584 -134.61 -4955.79 59.5172 -110.518 60.2236 -4566.42 ENERGY: 761 2436.2976 3569.4696 5735.4510 13.9252 -86900.1857 957.7625 0.0000 0.0000 0.0000 -74187.2799 0.0000 -74187.2799 -74187.2799 0.0000 -4845.6705 -4801.5572 329585.6008 -4845.6705 -4801.5572 PRESSURE: 762 -4890.02 -143.895 -107.634 -143.895 -4959.63 62.2985 -107.634 62.2985 -4588.57 GPRESSURE: 762 -4879.6 -154.675 -107.919 -134.596 -4950.96 58.3431 -110.806 61.1279 -4571.82 ENERGY: 762 2424.0968 3567.8815 5735.3488 13.8052 -86889.6989 955.2873 0.0000 0.0000 0.0000 -74193.2792 0.0000 -74193.2792 -74193.2792 0.0000 -4812.7417 -4800.7932 329585.6008 -4812.7417 -4800.7932 PRESSURE: 763 -4831.94 -147.711 -112.277 -147.711 -4889.81 65.6235 -112.277 65.6235 -4545.03 GPRESSURE: 763 -4874.43 -158.481 -108.129 -134.537 -4941.92 56.1459 -110.944 63.086 -4583.83 ENERGY: 763 2411.5217 3569.9544 5735.3622 13.7634 -86869.6482 951.7745 0.0000 0.0000 0.0000 -74187.2721 0.0000 -74187.2721 -74187.2721 0.0000 -4755.5941 -4800.0593 329585.6008 -4755.5941 -4800.0593 LINE MINIMIZER BRACKET: DX 0.000474452 0.000948904 DU -5.99938 6.00717 DUDX -19192.2 -6424.46 19158.1 PRESSURE: 764 -4874.38 -144.959 -108.792 -144.959 -4940.98 63.1057 -108.792 63.1057 -4576.57 GPRESSURE: 764 -4878.29 -155.684 -107.97 -134.638 -4948.61 57.7535 -110.843 61.5843 -4574.78 ENERGY: 764 2419.4450 3567.7441 5735.3247 13.7696 -86884.5794 954.2204 0.0000 0.0000 0.0000 -74194.0755 0.0000 -74194.0755 -74194.0755 0.0000 -4797.3109 -4800.5630 329585.6008 -4797.3109 -4800.5630 LINE MINIMIZER BRACKET: DX 0.000238971 0.000709933 DU -0.796287 6.80346 DUDX -6424.46 10.9324 19158.1 LINE MINIMIZER REDUCING GRADIENT FROM 28862.1 TO 28.8621 PRESSURE: 765 -4862.21 -143.981 -109.616 -143.981 -4922.63 61.4282 -109.616 61.4282 -4545.66 GPRESSURE: 765 -4882.87 -154.258 -110.095 -133.841 -4951.93 57.8672 -112 59.7997 -4563.83 ENERGY: 765 2410.7253 3567.1696 5734.9325 13.5576 -86883.2569 951.2017 0.0000 0.0000 0.0000 -74205.6702 0.0000 -74205.6702 -74205.6702 0.0000 -4776.8339 -4799.5424 329585.6008 -4776.8339 -4799.5424 PRESSURE: 766 -4852.35 -142.918 -110.379 -142.918 -4906.74 59.6001 -110.379 59.6001 -4517.39 GPRESSURE: 766 -4887.55 -152.849 -112.221 -133.069 -4955.42 57.8916 -113.176 57.9149 -4553.28 ENERGY: 766 2405.3301 3567.8602 5734.5960 13.4200 -86882.1878 948.5807 0.0000 0.0000 0.0000 -74212.4008 0.0000 -74212.4008 -74212.4008 0.0000 -4758.8254 -4798.7510 329585.6008 -4758.8254 -4798.7510 PRESSURE: 767 -4839.76 -140.245 -111.598 -140.245 -4882.23 55.8329 -111.598 55.8329 -4467.74 GPRESSURE: 767 -4897.48 -149.806 -116.348 -131.285 -4962.82 58 -115.417 54.1397 -4532.39 ENERGY: 767 2404.5121 3573.0338 5734.0893 13.3699 -86880.5823 944.5655 0.0000 0.0000 0.0000 -74211.0118 0.0000 -74211.0118 -74211.0118 0.0000 -4729.9115 -4797.5661 329585.6008 -4729.9115 -4797.5661 LINE MINIMIZER BRACKET: DX 0.000487059 0.000974119 DU -6.73065 1.38907 DUDX -18784.6 -8696.32 11535.4 PRESSURE: 768 -4845.83 -141.857 -110.93 -141.857 -4894.98 58.0064 -110.93 58.0064 -4494.8 GPRESSURE: 768 -4891.79 -151.573 -113.993 -132.336 -4958.48 57.9385 -114.136 56.2982 -4544.15 ENERGY: 768 2403.3493 3569.4633 5734.3512 13.3616 -86881.3777 946.6528 0.0000 0.0000 0.0000 -74214.1994 0.0000 -74214.1994 -74214.1994 0.0000 -4745.2079 -4798.1418 329585.6008 -4745.2079 -4798.1418 LINE MINIMIZER BRACKET: DX 0.000418445 0.000555674 DU -1.79861 3.18768 DUDX -8696.32 -15.8158 11535.4 LINE MINIMIZER REDUCING GRADIENT FROM 30955.6 TO 30.9556 PRESSURE: 769 -4885.44 -140.851 -115.611 -140.851 -4932.08 56.3138 -115.611 56.3138 -4524.71 GPRESSURE: 769 -4896.23 -151.055 -117.791 -131.716 -4963.54 55.7911 -117.215 55.3941 -4547.09 ENERGY: 769 2411.9878 3572.8456 5733.8426 13.3821 -86903.0870 945.4536 0.0000 0.0000 0.0000 -74225.5753 0.0000 -74225.5753 -74225.5753 0.0000 -4780.7431 -4802.2856 329585.6008 -4780.7431 -4802.2856 PRESSURE: 770 -4927.64 -139.63 -120.395 -139.63 -4971.72 54.6194 -120.395 54.6194 -4557.19 GPRESSURE: 770 -4901.08 -150.406 -121.735 -130.966 -4968.84 53.641 -120.452 54.4948 -4550.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2424.4714 3577.4999 5733.3998 13.5155 -86925.0491 944.6622 0.0000 0.0000 0.0000 -74231.5003 0.0000 -74231.5003 -74231.5003 0.0000 -4818.8516 -4806.7669 329585.6008 -4818.8516 -4806.7669 PRESSURE: 771 -5019.73 -136.822 -129.99 -136.822 -5058.3 51.1314 -129.99 51.1314 -4629.94 GPRESSURE: 771 -4911.86 -148.996 -129.786 -129.4 -4979.92 49.2404 -127.056 52.592 -4558 ENERGY: 771 2460.9774 3590.6315 5732.7139 14.1305 -86969.6608 944.3490 0.0000 0.0000 0.0000 -74226.8586 0.0000 -74226.8586 -74226.8586 0.0000 -4902.6574 -4816.5941 329585.6008 -4902.6574 -4816.5941 LINE MINIMIZER BRACKET: DX 0.000456069 0.000912139 DU -5.925 4.64174 DUDX -18967.4 -6947.66 17209.4 PRESSURE: 772 -4953.17 -138.914 -123.144 -138.914 -4995.72 53.6219 -123.144 53.6219 -4577.13 GPRESSURE: 772 -4904.04 -150.058 -124.021 -130.572 -4971.99 52.3773 -122.318 53.9525 -4552.45 ENERGY: 772 2433.4275 3580.7662 5733.1744 13.6448 -86937.8329 944.3954 0.0000 0.0000 0.0000 -74232.4246 0.0000 -74232.4246 -74232.4246 0.0000 -4842.0053 -4809.4911 329585.6008 -4842.0053 -4809.4911 LINE MINIMIZER BRACKET: DX 0.00026325 0.000648889 DU -0.924342 5.56608 DUDX -6947.66 6.36095 17209.4 LINE MINIMIZER REDUCING GRADIENT FROM 33152.6 TO 33.1526 PRESSURE: 773 -4970.53 -140.72 -123.99 -140.72 -5014.18 55.1211 -123.99 55.1211 -4593.56 GPRESSURE: 773 -4906.46 -150.894 -123.213 -132.964 -4973.95 52.9811 -122.171 56.3254 -4555.66 ENERGY: 773 2436.5160 3581.7692 5732.5778 13.5523 -86952.5757 944.1029 0.0000 0.0000 0.0000 -74244.0575 0.0000 -74244.0575 -74244.0575 0.0000 -4859.4211 -4812.0242 329585.6008 -4859.4211 -4812.0242 PRESSURE: 774 -4990.7 -142.526 -124.94 -142.526 -5035.17 56.6661 -124.94 56.6661 -4612.48 GPRESSURE: 774 -4909.37 -151.843 -122.493 -135.466 -4976.04 53.6558 -122.124 58.7542 -4559.06 ENERGY: 774 2443.3572 3584.1845 5732.0301 13.5076 -86967.5296 944.2218 0.0000 0.0000 0.0000 -74250.2283 0.0000 -74250.2283 -74250.2283 0.0000 -4879.4497 -4814.8225 329585.6008 -4879.4497 -4814.8225 PRESSURE: 775 -5038.94 -146.112 -126.86 -146.112 -5085.3 59.7736 -126.86 59.7736 -4657.79 GPRESSURE: 775 -4916.15 -154.068 -121.012 -140.811 -4981.16 55.101 -122.01 63.6405 -4566.36 ENERGY: 775 2468.2930 3593.2536 5731.0826 13.5610 -86998.1131 945.7468 0.0000 0.0000 0.0000 -74246.1761 0.0000 -74246.1761 -74246.1761 0.0000 -4927.3451 -4821.2235 329585.6008 -4927.3451 -4821.2235 LINE MINIMIZER BRACKET: DX 0.000432156 0.000864311 DU -6.17082 4.05221 DUDX -20582.7 -7990.88 17291.4 PRESSURE: 776 -5004.69 -143.638 -125.559 -143.638 -5049.8 57.6578 -125.559 57.6578 -4625.6 GPRESSURE: 776 -4911.29 -152.478 -122.051 -137.082 -4977.52 54.1106 -122.109 60.3034 -4561.21 ENERGY: 776 2449.5957 3586.4324 5731.7102 13.5039 -86977.0228 944.5139 0.0000 0.0000 0.0000 -74251.2666 0.0000 -74251.2666 -74251.2666 0.0000 -4893.3631 -4816.6736 329585.6008 -4893.3631 -4816.6736 LINE MINIMIZER BRACKET: DX 0.000272359 0.000591953 DU -1.03831 5.09052 DUDX -7990.88 -40.288 17291.4 PRESSURE: 777 -5007.87 -143.909 -125.715 -143.909 -5053.15 57.9049 -125.715 57.9049 -4628.63 GPRESSURE: 777 -4911.73 -152.65 -121.977 -137.472 -4977.89 54.2438 -122.126 60.6746 -4561.74 ENERGY: 777 2451.1486 3586.9952 5731.6433 13.5056 -86979.1224 944.6000 0.0000 0.0000 0.0000 -74251.2296 0.0000 -74251.2296 -74251.2296 0.0000 -4896.5529 -4817.1204 329585.6008 -4896.5529 -4817.1204 LINE MINIMIZER BRACKET: DX 0.000272359 5.91953e-05 DU -1.03831 0.0370451 DUDX -7990.88 -40.288 1689.49 PRESSURE: 778 -5005.02 -143.669 -125.579 -143.669 -5050.13 57.6686 -125.579 57.6686 -4625.89 GPRESSURE: 778 -4911.35 -152.499 -122.047 -137.125 -4977.56 54.11 -122.114 60.3267 -4561.26 ENERGY: 778 2449.7478 3586.4875 5731.7035 13.5041 -86977.2351 944.5222 0.0000 0.0000 0.0000 -74251.2702 0.0000 -74251.2702 -74251.2702 0.0000 -4893.6829 -4816.7214 329585.6008 -4893.6829 -4816.7214 LINE MINIMIZER BRACKET: DX 5.91953e-06 5.32757e-05 DU -0.0035089 0.040554 DUDX -40.288 132.518 1689.49 PRESSURE: 779 -5004.99 -143.667 -125.576 -143.667 -5050.1 57.6672 -125.576 57.6672 -4625.86 GPRESSURE: 779 -4911.35 -152.498 -122.047 -137.122 -4977.56 54.1094 -122.113 60.3239 -4561.25 ENERGY: 779 2449.7326 3586.4820 5731.7041 13.5040 -86977.2149 944.5214 0.0000 0.0000 0.0000 -74251.2709 0.0000 -74251.2709 -74251.2709 0.0000 -4893.6521 -4816.7179 329585.6008 -4893.6521 -4816.7179 LINE MINIMIZER BRACKET: DX 5.32757e-06 5.91953e-07 DU -0.00421795 0.00070905 DUDX -40.288 115.268 132.518 PRESSURE: 780 -5004.95 -143.662 -125.576 -143.662 -5050.07 57.667 -125.576 57.667 -4625.84 GPRESSURE: 780 -4911.33 -152.494 -122.049 -137.116 -4977.55 54.1103 -122.113 60.3224 -4561.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2449.7188 3586.4770 5731.7047 13.5040 -86977.1939 944.5206 0.0000 0.0000 0.0000 -74251.2686 0.0000 -74251.2686 -74251.2686 0.0000 -4893.6210 -4816.7112 329585.6008 -4893.6210 -4816.7112 LINE MINIMIZER BRACKET: DX 5.32757e-07 5.91953e-07 DU -0.00221896 0.00070905 DUDX 99.7131 115.268 132.518 PRESSURE: 781 -5004.99 -143.667 -125.576 -143.667 -5050.1 57.6672 -125.576 57.6672 -4625.86 GPRESSURE: 781 -4911.35 -152.498 -122.047 -137.122 -4977.56 54.1094 -122.113 60.3239 -4561.25 ENERGY: 781 2449.7326 3586.4820 5731.7041 13.5040 -86977.2149 944.5214 0.0000 0.0000 0.0000 -74251.2709 0.0000 -74251.2709 -74251.2709 0.0000 -4893.6521 -4816.7179 329585.6008 -4893.6521 -4816.7179 LINE MINIMIZER REDUCING GRADIENT FROM 36246.5 TO 36.2465 PRESSURE: 782 -4968.9 -145.9 -129.827 -145.9 -5016.81 58.9669 -129.827 58.9669 -4586.63 GPRESSURE: 782 -4911.23 -152.354 -125.561 -139.992 -4976.47 57.1819 -126.214 62.2414 -4551.11 ENERGY: 782 2437.2697 3582.9626 5731.1159 13.2107 -86971.6863 943.8763 0.0000 0.0000 0.0000 -74263.2511 0.0000 -74263.2511 -74263.2511 0.0000 -4857.4459 -4812.9362 329585.6008 -4857.4459 -4812.9362 PRESSURE: 783 -4935.68 -148.084 -133.874 -148.084 -4986.36 60.1889 -133.874 60.1889 -4549.79 GPRESSURE: 783 -4911.4 -152.321 -128.877 -142.985 -4975.68 60.1921 -130.142 64.1012 -4540.93 ENERGY: 783 2428.5746 3580.8681 5730.5866 12.9748 -86966.3680 943.6923 0.0000 0.0000 0.0000 -74269.6716 0.0000 -74269.6716 -74269.6716 0.0000 -4823.9406 -4809.3406 329585.6008 -4823.9406 -4809.3406 PRESSURE: 784 -4877.67 -152.591 -141.614 -152.591 -4933.97 62.7408 -141.614 62.7408 -4483.55 GPRESSURE: 784 -4912.51 -152.901 -135.152 -149.609 -4975.06 66.3686 -137.684 67.9458 -4520.67 ENERGY: 784 2422.4898 3580.9517 5729.6941 12.6727 -86956.4404 944.7759 0.0000 0.0000 0.0000 -74265.8562 0.0000 -74265.8562 -74265.8562 0.0000 -4765.0618 -4802.7455 329585.6008 -4765.0618 -4802.7455 LINE MINIMIZER BRACKET: DX 0.000405805 0.000811609 DU -6.42046 3.81533 DUDX -22660.5 -9050.95 18284.8 PRESSURE: 785 -4915.39 -149.602 -136.463 -149.602 -4967.93 61.0796 -136.463 61.0796 -4526.95 GPRESSURE: 785 -4911.7 -152.476 -130.983 -145.123 -4975.4 62.2712 -132.658 65.4133 -4534.31 ENERGY: 785 2424.9076 3580.2669 5730.2690 12.8506 -86963.0407 943.8308 0.0000 0.0000 0.0000 -74270.9158 0.0000 -74270.9158 -74270.9158 0.0000 -4803.4236 -4807.1388 329585.6008 -4803.4236 -4807.1388 LINE MINIMIZER BRACKET: DX 0.000267084 0.000544525 DU -1.24421 5.05954 DUDX -9050.95 -75.5343 18284.8 PRESSURE: 786 -4911.31 -149.91 -136.984 -149.91 -4964.31 61.2507 -136.984 61.2507 -4522.44 GPRESSURE: 786 -4911.69 -152.512 -131.406 -145.566 -4975.35 62.6858 -133.165 65.6689 -4532.97 ENERGY: 786 2424.3603 3580.2200 5730.2072 12.8283 -86962.3497 943.8849 0.0000 0.0000 0.0000 -74270.8491 0.0000 -74270.8491 -74270.8491 0.0000 -4799.3552 -4806.6701 329585.6008 -4799.3552 -4806.6701 LINE MINIMIZER BRACKET: DX 0.000267084 5.44525e-05 DU -1.24421 0.0667046 DUDX -9050.95 -75.5343 1756.88 PRESSURE: 787 -4914.98 -149.634 -136.511 -149.634 -4967.56 61.0943 -136.511 61.0943 -4526.5 GPRESSURE: 787 -4911.7 -152.48 -131.022 -145.167 -4975.4 62.31 -132.705 65.4371 -4534.17 ENERGY: 787 2424.8498 3580.2610 5730.2628 12.8483 -86962.9701 943.8358 0.0000 0.0000 0.0000 -74270.9123 0.0000 -74270.9123 -74270.9123 0.0000 -4803.0131 -4807.0901 329585.6008 -4803.0131 -4807.0901 LINE MINIMIZER BRACKET: DX 0.000267084 5.44525e-06 DU -1.24421 0.00349609 DUDX -9050.95 -75.5343 107.611 PRESSURE: 788 -4915.35 -149.606 -136.469 -149.606 -4967.89 61.08 -136.469 61.08 -4526.91 GPRESSURE: 788 -4911.71 -152.477 -130.988 -145.128 -4975.4 62.2738 -132.664 65.4146 -4534.3 ENERGY: 788 2424.9018 3580.2663 5730.2684 12.8504 -86963.0351 943.8313 0.0000 0.0000 0.0000 -74270.9170 0.0000 -74270.9170 -74270.9170 0.0000 -4803.3843 -4807.1356 329585.6008 -4803.3843 -4807.1356 LINE MINIMIZER BRACKET: DX 5.44525e-07 4.90072e-06 DU -0.00118354 0.00467963 DUDX -75.5343 -57.2334 107.611 PRESSURE: 789 -4915.31 -149.611 -136.473 -149.611 -4967.85 61.0789 -136.473 61.0789 -4526.86 GPRESSURE: 789 -4911.7 -152.479 -130.992 -145.134 -4975.4 62.2747 -132.668 65.4144 -4534.28 ENERGY: 789 2424.8966 3580.2657 5730.2678 12.8502 -86963.0234 943.8317 0.0000 0.0000 0.0000 -74270.9113 0.0000 -74270.9113 -74270.9113 0.0000 -4803.3410 -4807.1252 329585.6008 -4803.3410 -4807.1252 LINE MINIMIZER BRACKET: DX 5.44525e-07 4.90072e-07 DU -0.00118354 0.00561105 DUDX -75.5343 -57.2334 -40.75 PRESSURE: 790 -4915.35 -149.606 -136.469 -149.606 -4967.89 61.08 -136.469 61.08 -4526.91 GPRESSURE: 790 -4911.71 -152.477 -130.988 -145.128 -4975.4 62.2738 -132.664 65.4146 -4534.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2424.9018 3580.2663 5730.2684 12.8504 -86963.0351 943.8313 0.0000 0.0000 0.0000 -74270.9170 0.0000 -74270.9170 -74270.9170 0.0000 -4803.3843 -4807.1356 329585.6008 -4803.3843 -4807.1356 LINE MINIMIZER REDUCING GRADIENT FROM 37080.4 TO 37.0804 PRESSURE: 791 -4888.02 -145.737 -133.412 -145.737 -4945.17 61.3891 -133.412 61.3891 -4513.68 GPRESSURE: 791 -4912.45 -147.674 -128.968 -141.856 -4977.04 64.1365 -130.256 65.9565 -4541.01 ENERGY: 791 2415.6361 3576.5951 5729.6857 12.8187 -86961.7577 944.1812 0.0000 0.0000 0.0000 -74282.8409 0.0000 -74282.8409 -74282.8409 0.0000 -4782.2894 -4810.1655 329585.6008 -4782.2894 -4810.1655 PRESSURE: 792 -4863.72 -141.666 -130.481 -141.666 -4925.23 61.6952 -130.481 61.6952 -4503.07 GPRESSURE: 792 -4913.76 -142.799 -127.083 -138.508 -4978.92 66.0086 -127.986 66.4953 -4547.89 ENERGY: 792 2410.1884 3574.1245 5729.1608 12.8766 -86960.7892 944.9963 0.0000 0.0000 0.0000 -74289.4426 0.0000 -74289.4426 -74289.4426 0.0000 -4764.0070 -4813.5207 329585.6008 -4764.0070 -4813.5207 PRESSURE: 793 -4823.78 -133.378 -124.834 -133.378 -4893.6 62.2369 -124.834 62.2369 -4489.89 GPRESSURE: 793 -4917.66 -133.275 -123.538 -132.046 -4983.24 69.698 -123.665 67.5034 -4562.31 ENERGY: 793 2410.7682 3572.7777 5728.2840 13.2609 -86959.7353 948.1038 0.0000 0.0000 0.0000 -74286.5407 0.0000 -74286.5407 -74286.5407 0.0000 -4735.7533 -4821.0711 329585.6008 -4735.7533 -4821.0711 LINE MINIMIZER BRACKET: DX 0.000396116 0.000792231 DU -6.60176 2.90193 DUDX -23530.1 -9928.89 17472.1 PRESSURE: 794 -4847.78 -138.676 -128.33 -138.676 -4912.48 61.833 -128.33 61.833 -4497.01 GPRESSURE: 794 -4914.98 -139.3 -125.7 -136.125 -4980.48 67.2975 -126.318 66.8005 -4553.05 ENERGY: 794 2408.6247 3573.0774 5728.8137 12.9755 -86960.2818 945.8972 0.0000 0.0000 0.0000 -74290.8933 0.0000 -74290.8933 -74290.8933 0.0000 -4752.4245 -4816.1728 329585.6008 -4752.4245 -4816.1728 LINE MINIMIZER BRACKET: DX 0.000289363 0.000502868 DU -1.45063 4.35256 DUDX -9928.89 44.749 17472.1 PRESSURE: 795 -4849.3 -138.951 -128.539 -138.951 -4913.7 61.8257 -128.539 61.8257 -4497.55 GPRESSURE: 795 -4914.84 -139.624 -125.834 -136.338 -4980.33 67.1755 -126.478 66.777 -4552.53 ENERGY: 795 2408.6892 3573.1534 5728.8471 12.9634 -86960.3252 945.7952 0.0000 0.0000 0.0000 -74290.8769 0.0000 -74290.8769 -74290.8769 0.0000 -4753.5159 -4815.8999 329585.6008 -4753.5159 -4815.8999 LINE MINIMIZER BRACKET: DX 2.89363e-05 0.000502868 DU -0.0163178 4.35256 DUDX -954.449 44.749 17472.1 PRESSURE: 796 -4847.94 -138.701 -128.347 -138.701 -4912.6 61.8292 -128.347 61.8292 -4497.06 GPRESSURE: 796 -4914.98 -139.33 -125.71 -136.144 -4980.47 67.2819 -126.331 66.7951 -4553.01 ENERGY: 796 2408.6302 3573.0847 5728.8171 12.9742 -86960.2895 945.8869 0.0000 0.0000 0.0000 -74290.8964 0.0000 -74290.8964 -74290.8964 0.0000 -4752.5370 -4816.1499 329585.6008 -4752.5370 -4816.1499 LINE MINIMIZER BRACKET: DX 2.60427e-05 2.89363e-06 DU -0.0194617 0.00314394 DUDX -954.449 -55.0783 44.749 PRESSURE: 797 -4847.93 -138.698 -128.344 -138.698 -4912.59 61.8284 -128.344 61.8284 -4497.06 GPRESSURE: 797 -4914.98 -139.326 -125.708 -136.141 -4980.47 67.2825 -126.329 66.7944 -4553.01 ENERGY: 797 2408.6297 3573.0840 5728.8167 12.9744 -86960.2887 945.8879 0.0000 0.0000 0.0000 -74290.8960 0.0000 -74290.8960 -74290.8960 0.0000 -4752.5256 -4816.1521 329585.6008 -4752.5256 -4816.1521 LINE MINIMIZER BRACKET: DX 2.60427e-05 2.89363e-07 DU -0.0194617 0.00038554 DUDX -954.449 -55.0783 -45.092 PRESSURE: 798 -4847.94 -138.701 -128.347 -138.701 -4912.6 61.8292 -128.347 61.8292 -4497.06 GPRESSURE: 798 -4914.98 -139.33 -125.71 -136.144 -4980.47 67.2819 -126.331 66.7951 -4553.01 ENERGY: 798 2408.6302 3573.0847 5728.8171 12.9742 -86960.2895 945.8869 0.0000 0.0000 0.0000 -74290.8964 0.0000 -74290.8964 -74290.8964 0.0000 -4752.5370 -4816.1499 329585.6008 -4752.5370 -4816.1499 LINE MINIMIZER REDUCING GRADIENT FROM 38540.4 TO 38.5404 PRESSURE: 799 -4874.29 -144.731 -126.266 -144.731 -4938.31 60.149 -126.266 60.149 -4529.12 GPRESSURE: 799 -4916.73 -146.514 -125.455 -143.467 -4979.54 63.8891 -126.297 63.8256 -4558.83 ENERGY: 799 2415.5543 3572.2534 5728.1706 13.1927 -86980.0490 947.4502 0.0000 0.0000 0.0000 -74303.4279 0.0000 -74303.4279 -74303.4279 0.0000 -4780.5730 -4818.3644 329585.6008 -4780.5730 -4818.3644 PRESSURE: 800 -4903.14 -150.827 -124.2 -150.827 -4966.85 58.4546 -124.2 58.4546 -4564.07 GPRESSURE: 800 -4918.46 -153.862 -125.247 -150.955 -4978.86 60.5128 -126.276 60.8768 -4564.99 TIMING: 800 CPU: 8.57723, 0.0102505/step Wall: 8.57723, 0.0102505/step, 0.00911157 hours remaining, 3628.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 2425.4472 3572.5786 5727.5766 13.4997 -87000.1049 949.4681 0.0000 0.0000 0.0000 -74311.5347 0.0000 -74311.5347 -74311.5347 0.0000 -4811.3518 -4820.7662 329585.6008 -4811.3518 -4820.7662 PRESSURE: 801 -4968.89 -162.748 -120.495 -162.748 -5032 54.7227 -120.495 54.7227 -4641.95 GPRESSURE: 801 -4922.42 -168.537 -125.334 -165.984 -4977.71 53.4815 -126.686 54.7146 -4577.6 ENERGY: 801 2454.1844 3576.6979 5726.5529 14.3715 -87041.0031 954.9527 0.0000 0.0000 0.0000 -74314.2437 0.0000 -74314.2437 -74314.2437 0.0000 -4880.9449 -4825.9072 329585.6008 -4880.9449 -4825.9072 PRESSURE: 802 -5131.07 -186.688 -114.372 -186.688 -5193.91 46.5866 -114.372 46.5866 -4829.09 GPRESSURE: 802 -4930.69 -199 -127.029 -197.416 -4975.58 38.8355 -128.707 41.9029 -4603.09 ENERGY: 802 2547.9468 3598.8102 5725.2162 17.0896 -87125.6664 972.4295 0.0000 0.0000 0.0000 -74264.1741 0.0000 -74264.1741 -74264.1741 0.0000 -5051.3579 -4836.4553 329585.6008 -5051.3579 -4836.4553 LINE MINIMIZER BRACKET: DX 0.000763883 0.00152777 DU -2.70898 50.0696 DUDX -15201 8488.56 57366 PRESSURE: 803 -4944.5 -158.589 -121.78 -158.589 -5007.78 56.004 -121.78 56.004 -4613.26 GPRESSURE: 803 -4920.98 -163.368 -125.265 -160.679 -4978.06 55.9183 -126.523 56.8412 -4573.11 ENERGY: 803 2442.6826 3574.7172 5726.8883 14.0255 -87026.4574 952.7900 0.0000 0.0000 0.0000 -74315.3537 0.0000 -74315.3537 -74315.3537 0.0000 -4855.1824 -4824.0479 329585.6008 -4855.1824 -4824.0479 LINE MINIMIZER BRACKET: DX 0.000494489 0.000269395 DU -3.819 1.11001 DUDX -15201 87.8727 8488.56 PRESSURE: 804 -4940.13 -157.795 -122.008 -157.795 -5003.46 56.2501 -122.008 56.2501 -4608.15 GPRESSURE: 804 -4920.67 -162.393 -125.249 -159.682 -4978.11 56.3777 -126.487 57.2423 -4572.3 ENERGY: 804 2440.7335 3574.4162 5726.9529 13.9665 -87023.7849 952.4205 0.0000 0.0000 0.0000 -74315.2952 0.0000 -74315.2952 -74315.2952 0.0000 -4850.5775 -4823.6921 329585.6008 -4850.5775 -4823.6921 LINE MINIMIZER BRACKET: DX 4.94489e-05 0.000269395 DU -0.0585434 1.11001 DUDX -1448.24 87.8727 8488.56 PRESSURE: 805 -4944.07 -158.509 -121.804 -158.509 -5007.35 56.029 -121.804 56.029 -4612.75 GPRESSURE: 805 -4920.96 -163.269 -125.266 -160.578 -4978.07 55.9643 -126.521 56.882 -4573.03 ENERGY: 805 2442.4854 3574.6863 5726.8947 14.0195 -87026.1962 952.7527 0.0000 0.0000 0.0000 -74315.3576 0.0000 -74315.3576 -74315.3576 0.0000 -4854.7273 -4824.0196 329585.6008 -4854.7273 -4824.0196 LINE MINIMIZER BRACKET: DX 4.4504e-05 4.94489e-06 DU -0.0624377 0.00389431 DUDX -1448.24 -65.6876 87.8727 PRESSURE: 806 -4944.11 -158.519 -121.803 -158.519 -5007.39 56.0231 -121.803 56.0231 -4612.8 GPRESSURE: 806 -4920.95 -163.281 -125.267 -160.59 -4978.07 55.9563 -126.522 56.8745 -4573.03 ENERGY: 806 2442.5051 3574.6894 5726.8941 14.0201 -87026.2187 952.7564 0.0000 0.0000 0.0000 -74315.3536 0.0000 -74315.3536 -74315.3536 0.0000 -4854.7685 -4824.0182 329585.6008 -4854.7685 -4824.0182 LINE MINIMIZER BRACKET: DX 4.4504e-05 4.94489e-07 DU -0.0624377 0.00399481 DUDX -1448.24 -65.6876 -50.3406 PRESSURE: 807 -4944.07 -158.509 -121.804 -158.509 -5007.35 56.029 -121.804 56.029 -4612.75 GPRESSURE: 807 -4920.96 -163.269 -125.266 -160.578 -4978.07 55.9643 -126.521 56.882 -4573.03 ENERGY: 807 2442.4854 3574.6863 5726.8947 14.0195 -87026.1963 952.7527 0.0000 0.0000 0.0000 -74315.3577 0.0000 -74315.3577 -74315.3577 0.0000 -4854.7273 -4824.0196 329585.6008 -4854.7273 -4824.0196 LINE MINIMIZER REDUCING GRADIENT FROM 38168.2 TO 38.1682 PRESSURE: 808 -4995.75 -164.393 -123.222 -164.393 -5064.41 62.7037 -123.222 62.7037 -4661.99 GPRESSURE: 808 -4924.19 -166.736 -126.099 -167.267 -4991.08 62.3159 -127.672 60.9479 -4575.1 ENERGY: 808 2451.1251 3576.2730 5725.7398 14.2461 -87063.1994 960.4045 0.0000 0.0000 0.0000 -74335.4108 0.0000 -74335.4108 -74335.4108 0.0000 -4907.3796 -4830.1242 329585.6008 -4907.3796 -4830.1242 PRESSURE: 809 -5057.79 -169.873 -124.768 -169.873 -5132.35 68.7985 -124.768 68.7985 -4721.79 GPRESSURE: 809 -4927.8 -170.24 -127.002 -174.032 -5004.7 68.1779 -128.839 64.5156 -4577.82 ENERGY: 809 2471.5550 3582.3628 5724.8297 14.7603 -87101.2177 969.8585 0.0000 0.0000 0.0000 -74337.8514 0.0000 -74337.8514 -74337.8514 0.0000 -4970.6438 -4836.7740 329585.6008 -4970.6438 -4836.7740 PRESSURE: 810 -5212.98 -179.303 -128.557 -179.303 -5299.84 79.099 -128.557 79.099 -4872.4 GPRESSURE: 810 -4936.06 -176.997 -129.292 -187.505 -5032.64 78.0936 -131.471 69.916 -4584.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2548.2105 3608.0042 5723.7536 16.6645 -87180.2527 994.8568 0.0000 0.0000 0.0000 -74288.7631 0.0000 -74288.7631 -74288.7631 0.0000 -5128.4051 -4850.9670 329585.6008 -5128.4051 -4850.9670 LINE MINIMIZER BRACKET: DX 0.000755505 0.00151101 DU -2.44052 49.0883 DUDX -14949 8567.74 56869 PRESSURE: 811 -5034.01 -167.96 -124.172 -167.96 -5106.42 66.6305 -124.172 66.6305 -4698.91 GPRESSURE: 811 -4926.39 -168.993 -126.646 -171.596 -4999.69 66.0878 -128.398 63.2562 -4576.82 ENERGY: 811 2462.7687 3579.6317 5725.1316 14.5402 -87087.2900 966.2075 0.0000 0.0000 0.0000 -74339.0103 0.0000 -74339.0103 -74339.0103 0.0000 -4946.4464 -4834.2987 329585.6008 -4946.4464 -4834.2987 LINE MINIMIZER BRACKET: DX 0.000481182 0.000274324 DU -3.59947 1.15894 DUDX -14949 -10.994 8567.74 LINE MINIMIZER REDUCING GRADIENT FROM 39348.3 TO 39.3483 PRESSURE: 812 -4967.57 -160.673 -121.52 -160.673 -5051.37 53.8285 -121.52 53.8285 -4639.08 GPRESSURE: 812 -4912.45 -157.123 -124.306 -160.664 -4999.01 56.059 -123.625 54.132 -4574.09 ENERGY: 812 2443.4314 3574.9199 5723.9856 13.9318 -87087.7563 973.1568 0.0000 0.0000 0.0000 -74358.3308 0.0000 -74358.3308 -74358.3308 0.0000 -4886.0043 -4828.5184 329585.6008 -4886.0043 -4828.5184 PRESSURE: 813 -4911.56 -152.89 -118.821 -152.89 -5007.41 40.8062 -118.821 40.8062 -4591.03 GPRESSURE: 813 -4898.69 -145.18 -121.724 -149.691 -4999.05 46.0157 -118.587 45.0094 -4573.12 ENERGY: 813 2437.3587 3574.5026 5723.1043 13.6791 -87089.1559 981.8221 0.0000 0.0000 0.0000 -74358.6891 0.0000 -74358.6891 -74358.6891 0.0000 -4836.6640 -4823.6198 329585.6008 -4836.6640 -4823.6198 PRESSURE: 814 -4829.46 -136.416 -113.656 -136.416 -4952.15 14.3888 -113.656 14.3888 -4530.67 GPRESSURE: 814 -4870.3 -121.585 -116.118 -128.099 -5000.51 26.0256 -108.051 26.9698 -4576.68 ENERGY: 814 2465.1199 3586.6026 5722.1299 14.2812 -87094.7058 1004.8810 0.0000 0.0000 0.0000 -74301.6912 0.0000 -74301.6912 -74301.6912 0.0000 -4770.7595 -4815.8295 329585.6008 -4770.7595 -4815.8295 LINE MINIMIZER BRACKET: DX 0.000731361 0.00146272 DU -0.358236 56.9979 DUDX -13460.2 12631.2 65821.8 PRESSURE: 815 -4937.25 -156.678 -120.075 -156.678 -5027.16 47.124 -120.075 47.124 -4612.65 GPRESSURE: 815 -4905.33 -150.917 -122.945 -154.963 -4998.93 50.8753 -120.994 49.4218 -4573.34 ENERGY: 815 2438.6262 3574.1666 5723.4955 13.7557 -87088.3536 977.4286 0.0000 0.0000 0.0000 -74360.8810 0.0000 -74360.8810 -74360.8810 0.0000 -4859.0202 -4825.8643 329585.6008 -4859.0202 -4825.8643 LINE MINIMIZER BRACKET: DX 0.000379332 0.000352029 DU -2.55016 2.19192 DUDX -13460.2 41.3525 12631.2 PRESSURE: 816 -4940.18 -157.076 -120.207 -157.076 -5029.43 47.7809 -120.207 47.7809 -4615.16 GPRESSURE: 816 -4906.07 -151.531 -123.073 -155.527 -4998.91 51.3795 -121.246 49.8767 -4573.4 ENERGY: 816 2438.9462 3574.1899 5723.5413 13.7690 -87088.2890 976.9801 0.0000 0.0000 0.0000 -74360.8624 0.0000 -74360.8624 -74360.8624 0.0000 -4861.5921 -4826.1265 329585.6008 -4861.5921 -4826.1265 LINE MINIMIZER BRACKET: DX 3.79332e-05 0.000352029 DU -0.018542 2.19192 DUDX -1311.32 41.3525 12631.2 PRESSURE: 817 -4937.52 -156.715 -120.081 -156.715 -5027.39 47.1889 -120.081 47.1889 -4612.91 GPRESSURE: 817 -4905.38 -150.976 -122.95 -155.016 -4998.92 50.9248 -121.013 49.4668 -4573.36 ENERGY: 817 2438.6566 3574.1684 5723.5001 13.7570 -87088.3433 977.3835 0.0000 0.0000 0.0000 -74360.8776 0.0000 -74360.8776 -74360.8776 0.0000 -4859.2716 -4825.8862 329585.6008 -4859.2716 -4825.8862 LINE MINIMIZER BRACKET: DX 3.79332e-06 0.000352029 DU -0.00333457 2.19192 DUDX -93.9756 41.3525 12631.2 PRESSURE: 818 -4937.27 -156.684 -120.072 -156.684 -5027.18 47.132 -120.072 47.132 -4612.67 GPRESSURE: 818 -4905.33 -150.925 -122.943 -154.97 -4998.92 50.8819 -120.993 49.4283 -4573.34 ENERGY: 818 2438.6292 3574.1668 5723.4960 13.7558 -87088.3510 977.4241 0.0000 0.0000 0.0000 -74360.8791 0.0000 -74360.8791 -74360.8791 0.0000 -4859.0435 -4825.8648 329585.6008 -4859.0435 -4825.8648 LINE MINIMIZER BRACKET: DX 3.79332e-07 0.000352029 DU -0.00184719 2.19192 DUDX 27.8387 41.3525 12631.2 PRESSURE: 819 -4937.25 -156.678 -120.075 -156.678 -5027.16 47.124 -120.075 47.124 -4612.65 GPRESSURE: 819 -4905.33 -150.917 -122.945 -154.963 -4998.93 50.8753 -120.994 49.4218 -4573.34 ENERGY: 819 2438.6262 3574.1666 5723.4955 13.7557 -87088.3536 977.4286 0.0000 0.0000 0.0000 -74360.8810 0.0000 -74360.8810 -74360.8810 0.0000 -4859.0202 -4825.8643 329585.6008 -4859.0202 -4825.8643 LINE MINIMIZER REDUCING GRADIENT FROM 42819.8 TO 42.8198 PRESSURE: 820 -4892.99 -164.108 -129.255 -164.108 -4968.1 48.9849 -129.255 48.9849 -4548.1 GPRESSURE: 820 -4916.24 -157.92 -131.273 -159.885 -4992.25 51.2071 -129.09 51.6174 -4565.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2420.9187 3572.4122 5722.6383 12.8503 -87095.4175 985.8844 0.0000 0.0000 0.0000 -74380.7136 0.0000 -74380.7136 -74380.7136 0.0000 -4803.0624 -4824.5668 329585.6008 -4803.0624 -4824.5668 PRESSURE: 821 -4859.71 -170.816 -138.454 -170.816 -4921.07 50.5809 -138.454 50.5809 -4496.48 GPRESSURE: 821 -4927.11 -164.653 -139.396 -164.545 -4986.3 51.5076 -136.96 53.7586 -4558.46 ENERGY: 821 2416.8076 3575.4187 5722.0290 12.3206 -87103.3284 996.1185 0.0000 0.0000 0.0000 -74380.6339 0.0000 -74380.6339 -74380.6339 0.0000 -4759.0856 -4823.9566 329585.6008 -4759.0856 -4823.9566 LINE MINIMIZER BRACKET: DX 0.000691304 0.000691304 DU -19.8327 0.0796888 DUDX -42819.8 -14225.6 14599.4 PRESSURE: 822 -4875.15 -167.505 -133.772 -167.505 -4943.33 49.7972 -133.772 49.7972 -4520.88 GPRESSURE: 822 -4921.68 -161.274 -135.281 -162.207 -4989.26 51.352 -132.976 52.6775 -4561.69 ENERGY: 822 2417.1794 3573.3079 5722.3052 12.5410 -87099.2567 990.7287 0.0000 0.0000 0.0000 -74383.1944 0.0000 -74383.1944 -74383.1944 0.0000 -4779.7864 -4824.2106 329585.6008 -4779.7864 -4824.2106 LINE MINIMIZER BRACKET: DX 0.000342874 0.00034843 DU -2.4808 2.56049 DUDX -14225.6 34.4481 14599.4 LINE MINIMIZER REDUCING GRADIENT FROM 34356.4 TO 34.3564 PRESSURE: 823 -4890.5 -163.377 -134.813 -163.377 -4970.18 54.0006 -134.813 54.0006 -4538.32 GPRESSURE: 823 -4914.53 -159.213 -138.713 -159.073 -4993.94 56.0116 -136.614 56.1696 -4556.04 ENERGY: 823 2423.0609 3575.9601 5721.8415 12.3113 -87122.8122 995.4071 0.0000 0.0000 0.0000 -74394.2313 0.0000 -74394.2313 -74394.2313 0.0000 -4799.6637 -4821.5040 329585.6008 -4799.6637 -4821.5040 PRESSURE: 824 -4908.5 -158.994 -135.866 -158.994 -4999.51 58.0109 -135.866 58.0109 -4558.41 GPRESSURE: 824 -4907.71 -157.044 -142.128 -155.846 -4998.78 60.5577 -140.226 59.545 -4550.79 ENERGY: 824 2431.5959 3579.7265 5721.4301 12.1660 -87146.6435 1000.4194 0.0000 0.0000 0.0000 -74401.3057 0.0000 -74401.3057 -74401.3057 0.0000 -4822.1393 -4819.0929 329585.6008 -4822.1393 -4819.0929 PRESSURE: 825 -4951.52 -149.862 -138.253 -149.862 -5066.07 65.5988 -138.253 65.5988 -4605.83 GPRESSURE: 825 -4894.12 -152.779 -149.165 -149.457 -5009.42 69.4657 -147.63 66.0808 -4540.71 ENERGY: 825 2456.6816 3590.6016 5720.7645 12.1315 -87194.8200 1011.4999 0.0000 0.0000 0.0000 -74403.1408 0.0000 -74403.1408 -74403.1408 0.0000 -4874.4744 -4814.7510 329585.6008 -4874.4744 -4814.7510 PRESSURE: 826 -5066.4 -129.841 -143.353 -129.841 -5228.95 79.588 -143.353 79.588 -4730.2 GPRESSURE: 826 -4867.67 -144.162 -163.254 -136.657 -5032.59 86.9985 -162.354 78.8657 -4522.75 ENERGY: 826 2539.4567 3625.7224 5720.0586 13.1095 -87293.3823 1038.3198 0.0000 0.0000 0.0000 -74356.7153 0.0000 -74356.7153 -74356.7153 0.0000 -5008.5168 -4807.6674 329585.6008 -5008.5168 -4807.6674 LINE MINIMIZER BRACKET: DX 0.000760408 0.00152082 DU -1.83513 46.4255 DUDX -13080.5 8504.02 52914.6 PRESSURE: 827 -4933.66 -153.49 -137.302 -153.49 -5038.97 62.6935 -137.302 62.6935 -4586.15 GPRESSURE: 827 -4899.41 -154.442 -146.414 -151.946 -5005.2 66.0144 -144.74 63.5534 -4544.5 ENERGY: 827 2445.6351 3585.8362 5720.9988 12.1040 -87175.9749 1007.0119 0.0000 0.0000 0.0000 -74404.3888 0.0000 -74404.3888 -74404.3888 0.0000 -4852.9250 -4816.3724 329585.6008 -4852.9250 -4816.3724 LINE MINIMIZER BRACKET: DX 0.00046425 0.000296158 DU -3.08311 1.24798 DUDX -13080.5 56.2452 8504.02 PRESSURE: 828 -4930.99 -154.054 -137.15 -154.054 -5034.84 62.2311 -137.15 62.2311 -4583.22 GPRESSURE: 828 -4900.25 -154.705 -145.978 -152.341 -5004.53 65.4695 -144.283 63.1529 -4545.14 ENERGY: 828 2444.0515 3585.1505 5721.0384 12.1045 -87173.0317 1006.3286 0.0000 0.0000 0.0000 -74404.3582 0.0000 -74404.3582 -74404.3582 0.0000 -4849.6834 -4816.6366 329585.6008 -4849.6834 -4816.6366 LINE MINIMIZER BRACKET: DX 4.6425e-05 0.000296158 DU -0.0305763 1.24798 DUDX -1262.81 56.2452 8504.02 PRESSURE: 829 -4933.39 -153.55 -137.289 -153.55 -5038.55 62.6443 -137.289 62.6443 -4585.85 GPRESSURE: 829 -4899.49 -154.471 -146.373 -151.989 -5005.12 65.9567 -144.697 63.5106 -4544.56 ENERGY: 829 2445.4750 3585.7669 5721.0027 12.1040 -87175.6760 1006.9433 0.0000 0.0000 0.0000 -74404.3841 0.0000 -74404.3841 -74404.3841 0.0000 -4852.5940 -4816.3935 329585.6008 -4852.5940 -4816.3935 LINE MINIMIZER BRACKET: DX 4.6425e-06 0.000296158 DU -0.00471135 1.24798 DUDX -75.812 56.2452 8504.02 PRESSURE: 830 -4933.63 -153.496 -137.302 -153.496 -5038.92 62.686 -137.302 62.686 -4586.12 GPRESSURE: 830 -4899.42 -154.444 -146.411 -151.95 -5005.19 66.0061 -144.738 63.5468 -4544.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2445.6191 3585.8292 5720.9992 12.1040 -87175.9434 1007.0051 0.0000 0.0000 0.0000 -74404.3868 0.0000 -74404.3868 -74404.3868 0.0000 -4852.8900 -4816.3727 329585.6008 -4852.8900 -4816.3727 LINE MINIMIZER BRACKET: DX 4.6425e-07 0.000296158 DU -0.00198078 1.24798 DUDX 43.0111 56.2452 8504.02 PRESSURE: 831 -4933.66 -153.49 -137.302 -153.49 -5038.97 62.6935 -137.302 62.6935 -4586.15 GPRESSURE: 831 -4899.41 -154.442 -146.414 -151.946 -5005.2 66.0144 -144.74 63.5534 -4544.5 ENERGY: 831 2445.6351 3585.8362 5720.9988 12.1040 -87175.9749 1007.0119 0.0000 0.0000 0.0000 -74404.3888 0.0000 -74404.3888 -74404.3888 0.0000 -4852.9250 -4816.3724 329585.6008 -4852.9250 -4816.3724 LINE MINIMIZER REDUCING GRADIENT FROM 36300.8 TO 36.3008 PRESSURE: 832 -4972.05 -168.308 -132.71 -168.308 -5052.42 60.9843 -132.71 60.9843 -4596.06 GPRESSURE: 832 -4904.62 -172.62 -139.236 -170.121 -4992.14 65.9017 -136.292 60.119 -4533.13 ENERGY: 832 2453.2423 3592.0457 5720.1531 12.2435 -87216.4017 1016.9390 0.0000 0.0000 0.0000 -74421.7782 0.0000 -74421.7782 -74421.7782 0.0000 -4873.5068 -4809.9630 329585.6008 -4873.5068 -4809.9630 PRESSURE: 833 -5020.5 -182.958 -128.534 -182.958 -5076.04 58.936 -128.534 58.936 -4616.94 GPRESSURE: 833 -4910.5 -190.911 -132.335 -188.455 -4979.93 65.5792 -128.103 56.4546 -4523.3 ENERGY: 833 2472.7840 3602.7863 5719.5345 12.6508 -87257.7645 1028.4217 0.0000 0.0000 0.0000 -74421.5873 0.0000 -74421.5873 -74421.5873 0.0000 -4904.4953 -4804.5766 329585.6008 -4904.4953 -4804.5766 LINE MINIMIZER BRACKET: DX 0.000722976 0.000722976 DU -17.3894 0.190925 DUDX -36300.8 -11903.5 12693.7 PRESSURE: 834 -4994.59 -175.462 -130.613 -175.462 -5062.76 60.0293 -130.613 60.0293 -4604.98 GPRESSURE: 834 -4907.51 -181.515 -135.826 -179.035 -4986.13 65.7742 -132.251 58.3616 -4528.2 ENERGY: 834 2461.3088 3596.7328 5719.8220 12.4090 -87236.5779 1022.3540 0.0000 0.0000 0.0000 -74423.9513 0.0000 -74423.9513 -74423.9513 0.0000 -4887.4422 -4807.2802 329585.6008 -4887.4422 -4807.2802 LINE MINIMIZER BRACKET: DX 0.000353642 0.000369334 DU -2.17315 2.36408 DUDX -11903.5 97.7503 12693.7 PRESSURE: 835 -4992.24 -174.738 -130.818 -174.738 -5061.6 60.1388 -130.818 60.1388 -4603.97 GPRESSURE: 835 -4907.23 -180.614 -136.163 -178.133 -4986.7 65.7995 -132.652 58.5476 -4528.68 ENERGY: 835 2460.3736 3596.2153 5719.8527 12.3896 -87234.5492 1021.7954 0.0000 0.0000 0.0000 -74423.9228 0.0000 -74423.9228 -74423.9228 0.0000 -4885.9358 -4807.5376 329585.6008 -4885.9358 -4807.5376 LINE MINIMIZER BRACKET: DX 3.53642e-05 0.000369334 DU -0.0285593 2.36408 DUDX -1104.92 97.7503 12693.7 PRESSURE: 836 -4994.35 -175.396 -130.629 -175.396 -5062.64 60.0411 -130.629 60.0411 -4604.88 GPRESSURE: 836 -4907.48 -181.431 -135.855 -178.951 -4986.18 65.7772 -132.286 58.3812 -4528.25 ENERGY: 836 2461.2140 3596.6805 5719.8250 12.4070 -87236.3724 1022.2980 0.0000 0.0000 0.0000 -74423.9479 0.0000 -74423.9479 -74423.9479 0.0000 -4887.2874 -4807.3029 329585.6008 -4887.2874 -4807.3029 LINE MINIMIZER BRACKET: DX 3.53642e-06 0.000369334 DU -0.0034841 2.36408 DUDX -22.4901 97.7503 12693.7 LINE MINIMIZER REDUCING GRADIENT FROM 38896 TO 38.896 PRESSURE: 837 -4954.94 -170.603 -137.048 -170.603 -5026.24 59.4918 -137.048 59.4918 -4577.23 GPRESSURE: 837 -4894.77 -178.18 -138.005 -175.251 -4977.13 64.2596 -134.696 56.1421 -4529.16 ENERGY: 837 2451.5299 3594.5008 5719.3574 12.5763 -87240.0038 1026.8949 0.0000 0.0000 0.0000 -74435.1444 0.0000 -74435.1444 -74435.1444 0.0000 -4852.8030 -4800.3531 329585.6008 -4852.8030 -4800.3531 PRESSURE: 838 -4918.34 -165.607 -143.404 -165.607 -4992.65 59.0067 -143.404 59.0067 -4552.18 GPRESSURE: 838 -4882.31 -174.802 -140.107 -171.423 -4968.37 62.7989 -137.058 53.9764 -4530.21 ENERGY: 838 2444.8973 3593.4135 5718.9503 12.8072 -87243.8878 1031.9097 0.0000 0.0000 0.0000 -74441.9099 0.0000 -74441.9099 -74441.9099 0.0000 -4821.0560 -4793.6286 329585.6008 -4821.0560 -4793.6286 PRESSURE: 839 -4853.3 -155.627 -156.203 -155.627 -4932.93 57.9316 -156.203 57.9316 -4510.14 GPRESSURE: 839 -4857.78 -168.258 -144.439 -164.014 -4950.76 59.7556 -141.888 49.5376 -4532.97 ENERGY: 839 2440.7688 3594.5170 5718.3197 13.4572 -87252.1949 1043.2545 0.0000 0.0000 0.0000 -74441.8777 0.0000 -74441.8777 -74441.8777 0.0000 -4765.4574 -4780.5018 329585.6008 -4765.4574 -4780.5018 LINE MINIMIZER BRACKET: DX 0.000345223 0.000690445 DU -6.76545 0.0321821 DUDX -25948.8 -12975.6 13103.1 PRESSURE: 840 -4884.59 -160.726 -149.82 -160.726 -4961.47 58.4565 -149.82 58.4565 -4529.84 GPRESSURE: 840 -4870.03 -171.603 -142.298 -167.786 -4959.43 61.2694 -139.495 51.7511 -4531.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2441.3183 3593.4168 5718.6053 13.0993 -87247.8684 1037.3371 0.0000 0.0000 0.0000 -74444.0915 0.0000 -74444.0915 -74444.0915 0.0000 -4791.9649 -4786.9576 329585.6008 -4791.9649 -4786.9576 LINE MINIMIZER BRACKET: DX 0.000343987 0.000346458 DU -2.18169 2.21387 DUDX -12975.6 -10.3299 13103.1 LINE MINIMIZER REDUCING GRADIENT FROM 35602.8 TO 35.6028 PRESSURE: 841 -4853.8 -161.464 -143.505 -161.464 -4939.8 60.0531 -143.505 60.0531 -4504.73 GPRESSURE: 841 -4867.81 -172.366 -137.418 -167.834 -4962.68 62.4489 -135.779 53.5833 -4529.07 ENERGY: 841 2432.6190 3590.5881 5717.9715 13.1775 -87251.7397 1042.5480 0.0000 0.0000 0.0000 -74454.8355 0.0000 -74454.8355 -74454.8355 0.0000 -4766.1100 -4786.5217 329585.6008 -4766.1100 -4786.5217 PRESSURE: 842 -4825.35 -162.195 -137.109 -162.195 -4920.45 61.5288 -137.109 61.5288 -4482.09 GPRESSURE: 842 -4865.69 -173.174 -132.484 -167.945 -4965.93 63.4954 -131.998 55.2849 -4526.87 ENERGY: 842 2426.5336 3588.8058 5717.3888 13.3227 -87255.7377 1048.1472 0.0000 0.0000 0.0000 -74461.5395 0.0000 -74461.5395 -74461.5395 0.0000 -4742.6292 -4786.1642 329585.6008 -4742.6292 -4786.1642 PRESSURE: 843 -4775.11 -163.374 -124.151 -163.374 -4888.96 64.2018 -124.151 64.2018 -4444.8 GPRESSURE: 843 -4861.32 -174.702 -122.495 -168.058 -4972.7 65.2517 -124.381 58.3748 -4523.5 ENERGY: 843 2422.1891 3588.3827 5716.3801 13.8111 -87264.2983 1060.5631 0.0000 0.0000 0.0000 -74462.9721 0.0000 -74462.9721 -74462.9721 0.0000 -4702.9572 -4785.8379 329585.6008 -4702.9572 -4785.8379 PRESSURE: 844 -4701.84 -165.31 -97.7234 -165.31 -4854.86 68.3158 -97.7234 68.3158 -4400.84 GPRESSURE: 844 -4852.48 -178.049 -102.078 -168.554 -4987.28 67.3727 -108.897 63.1939 -4519.56 ENERGY: 844 2444.8592 3600.1198 5715.0049 15.5610 -87283.7947 1090.7009 0.0000 0.0000 0.0000 -74417.5489 0.0000 -74417.5489 -74417.5489 0.0000 -4652.5153 -4786.4430 329585.6008 -4652.5153 -4786.4430 LINE MINIMIZER BRACKET: DX 0.000711955 0.00142391 DU -1.43262 45.4232 DUDX -13267.9 9188.31 54827.5 PRESSURE: 845 -4794.62 -162.943 -129.495 -162.943 -4900.68 63.1134 -129.495 63.1134 -4458.85 GPRESSURE: 845 -4863.1 -174.099 -126.615 -168.037 -4969.85 64.5486 -127.52 57.1198 -4524.76 ENERGY: 845 2422.7094 3588.0493 5716.7683 13.5791 -87260.6896 1055.2692 0.0000 0.0000 0.0000 -74464.3143 0.0000 -74464.3143 -74464.3143 0.0000 -4718.0507 -4785.9052 329585.6008 -4718.0507 -4785.9052 LINE MINIMIZER BRACKET: DX 0.000419931 0.000292024 DU -2.77476 1.34214 DUDX -13267.9 -43.2341 9188.31 PRESSURE: 846 -4792.61 -162.976 -128.963 -162.976 -4899.42 63.2272 -128.963 63.2272 -4457.33 GPRESSURE: 846 -4862.94 -174.148 -126.202 -168.026 -4970.12 64.6241 -127.209 57.2516 -4524.59 ENERGY: 846 2422.5784 3588.0509 5716.7279 13.6003 -87261.0341 1055.7858 0.0000 0.0000 0.0000 -74464.2907 0.0000 -74464.2907 -74464.2907 0.0000 -4716.4556 -4785.8832 329585.6008 -4716.4556 -4785.8832 LINE MINIMIZER BRACKET: DX 0.000419931 2.92024e-05 DU -2.77476 0.0235441 DUDX -13267.9 -43.2341 878.244 PRESSURE: 847 -4794.41 -162.945 -129.447 -162.945 -4900.55 63.1223 -129.447 63.1223 -4458.71 GPRESSURE: 847 -4863.08 -174.102 -126.579 -168.035 -4969.88 64.5534 -127.494 57.1305 -4524.75 ENERGY: 847 2422.6955 3588.0492 5716.7643 13.5812 -87260.7246 1055.3207 0.0000 0.0000 0.0000 -74464.3138 0.0000 -74464.3138 -74464.3138 0.0000 -4717.8912 -4785.9036 329585.6008 -4717.8912 -4785.9036 LINE MINIMIZER BRACKET: DX 0.000419931 2.92024e-06 DU -2.77476 0.00050425 DUDX -13267.9 -43.2341 48.8948 PRESSURE: 848 -4794.6 -162.942 -129.491 -162.942 -4900.67 63.1134 -129.491 63.1134 -4458.84 GPRESSURE: 848 -4863.1 -174.098 -126.612 -168.036 -4969.86 64.5483 -127.519 57.12 -4524.76 ENERGY: 848 2422.7080 3588.0493 5716.7679 13.5793 -87260.6955 1055.2744 0.0000 0.0000 0.0000 -74464.3166 0.0000 -74464.3166 -74464.3166 0.0000 -4718.0375 -4785.9080 329585.6008 -4718.0375 -4785.9080 LINE MINIMIZER BRACKET: DX 2.92379e-07 2.62786e-06 DU -0.00235309 0.00285734 DUDX -43.2341 -34.0285 48.8948 LINE MINIMIZER REDUCING GRADIENT FROM 36126.2 TO 36.1262 PRESSURE: 849 -4837.45 -166.79 -124.918 -166.79 -4943.64 60.2991 -124.918 60.2991 -4511.41 GPRESSURE: 849 -4866.2 -174.707 -125.752 -169.626 -4969.43 62.2255 -129.42 52.8738 -4530.4 ENERGY: 849 2432.7468 3590.2492 5715.5003 13.7432 -87302.1560 1068.2349 0.0000 0.0000 0.0000 -74481.6817 0.0000 -74481.6817 -74481.6817 0.0000 -4764.1683 -4788.6765 329585.6008 -4764.1683 -4788.6765 PRESSURE: 850 -4889.59 -170.582 -120.617 -170.582 -4996.11 57.1132 -120.617 57.1132 -4574.42 GPRESSURE: 850 -4869.39 -175.472 -125.066 -171.399 -4969.11 59.4367 -131.511 48.1797 -4537.05 TIMING: 850 CPU: 9.08626, 0.0101806/step Wall: 9.08626, 0.0101806/step, 0.00890804 hours remaining, 3628.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 2453.1869 3596.2737 5714.4347 14.2846 -87344.3861 1082.7389 0.0000 0.0000 0.0000 -74483.4674 0.0000 -74483.4674 -74483.4674 0.0000 -4820.0422 -4791.8481 329585.6008 -4820.0422 -4791.8481 PRESSURE: 851 -5021.72 -177.792 -112.525 -177.792 -5128.87 49.5456 -112.525 49.5456 -4731.47 GPRESSURE: 851 -4875.87 -177.344 -123.869 -175.244 -4968.04 52.3553 -135.861 37.4017 -4553.09 ENERGY: 851 2525.5937 3619.8384 5712.8927 16.4559 -87431.2327 1116.8605 0.0000 0.0000 0.0000 -74439.5915 0.0000 -74439.5915 -74439.5915 0.0000 -4960.6867 -4799.0011 329585.6008 -4960.6867 -4799.0011 LINE MINIMIZER BRACKET: DX 0.000694982 0.00138996 DU -1.78569 43.8759 DUDX -13827.5 8679.79 54690.3 PRESSURE: 852 -4868.4 -169.114 -122.217 -169.114 -4974.71 58.362 -122.217 58.362 -4548.93 GPRESSURE: 852 -4868.17 -175.148 -125.284 -170.684 -4969.18 60.5463 -130.65 50.0188 -4534.42 ENERGY: 852 2444.0653 3593.4957 5714.8222 14.0317 -87328.0108 1076.9534 0.0000 0.0000 0.0000 -74484.6425 0.0000 -74484.6425 -74484.6425 0.0000 -4797.3476 -4790.5918 329585.6008 -4797.3476 -4790.5918 LINE MINIMIZER BRACKET: DX 0.000426861 0.000268121 DU -2.96082 1.17512 DUDX -13827.5 -33.6698 8679.79 LINE MINIMIZER REDUCING GRADIENT FROM 30976 TO 30.976 PRESSURE: 853 -4919.3 -170.58 -126.804 -170.58 -5022.5 60.7258 -126.804 60.7258 -4607.52 GPRESSURE: 853 -4865.04 -177.048 -130.094 -173.847 -4968.14 62.8623 -135.076 51.6509 -4544.36 ENERGY: 853 2456.1898 3594.0516 5713.5826 13.6705 -87369.3635 1089.1915 0.0000 0.0000 0.0000 -74502.6774 0.0000 -74502.6774 -74502.6774 0.0000 -4849.7710 -4792.5158 329585.6008 -4849.7710 -4792.5158 PRESSURE: 854 -4977.85 -172.141 -131.019 -172.141 -5078.34 63.0717 -131.019 63.0717 -4674 GPRESSURE: 854 -4861.91 -179.223 -134.626 -177.264 -4967.35 65.091 -139.249 53.2042 -4554.63 ENERGY: 854 2474.3689 3597.1775 5712.4789 13.5106 -87411.4113 1102.6538 0.0000 0.0000 0.0000 -74511.2216 0.0000 -74511.2216 -74511.2216 0.0000 -4910.0655 -4794.6327 329585.6008 -4910.0655 -4794.6327 PRESSURE: 855 -5116.87 -174.969 -138.541 -174.969 -5213.82 67.6342 -138.541 67.6342 -4830.45 GPRESSURE: 855 -4854.46 -183.757 -142.996 -184.275 -4966.07 69.166 -146.99 55.9187 -4575.95 ENERGY: 855 2529.2207 3611.1385 5710.6609 13.8042 -87497.3838 1133.6034 0.0000 0.0000 0.0000 -74498.9560 0.0000 -74498.9560 -74498.9560 0.0000 -5053.7167 -4798.8265 329585.6008 -5053.7167 -4798.8265 LINE MINIMIZER BRACKET: DX 0.000738506 0.00147701 DU -8.5442 12.2655 DUDX -18095.2 -5028.57 21870.9 PRESSURE: 856 -5001.8 -172.717 -132.503 -172.717 -5101.53 63.9534 -132.503 63.9534 -4701.28 GPRESSURE: 856 -4860.6 -180.066 -136.247 -178.59 -4967.15 65.9058 -140.741 53.7627 -4558.74 ENERGY: 856 2482.8123 3599.0239 5712.0969 13.5031 -87427.4817 1108.0663 0.0000 0.0000 0.0000 -74511.9792 0.0000 -74511.9792 -74511.9792 0.0000 -4934.8717 -4795.4956 329585.6008 -4934.8717 -4795.4956 LINE MINIMIZER BRACKET: DX 0.000278532 0.00119848 DU -0.757644 13.0232 DUDX -5028.57 -41.9339 21870.9 PRESSURE: 857 -5012.44 -172.914 -133.155 -172.914 -5111.81 64.3608 -133.155 64.3608 -4713.23 GPRESSURE: 857 -4860.02 -180.386 -136.962 -179.114 -4967.02 66.2795 -141.406 54.0266 -4560.39 ENERGY: 857 2486.7148 3599.9308 5711.9382 13.5088 -87434.3755 1110.4537 0.0000 0.0000 0.0000 -74511.8292 0.0000 -74511.8292 -74511.8292 0.0000 -4945.8253 -4795.8111 329585.6008 -4945.8253 -4795.8111 LINE MINIMIZER BRACKET: DX 0.000278532 0.000119848 DU -0.757644 0.150062 DUDX -5028.57 -41.9339 2115.15 PRESSURE: 858 -5002.86 -172.73 -132.564 -172.73 -5102.57 63.9943 -132.564 63.9943 -4702.44 GPRESSURE: 858 -4860.54 -180.09 -136.314 -178.635 -4967.15 65.9432 -140.802 53.7891 -4558.89 ENERGY: 858 2483.1952 3599.1115 5712.0809 13.5034 -87428.1685 1108.3034 0.0000 0.0000 0.0000 -74511.9741 0.0000 -74511.9741 -74511.9741 0.0000 -4935.9559 -4795.5246 329585.6008 -4935.9559 -4795.5246 LINE MINIMIZER BRACKET: DX 0.000278532 1.19848e-05 DU -0.757644 0.00517153 DUDX -5028.57 -41.9339 173.497 PRESSURE: 859 -5001.91 -172.72 -132.51 -172.72 -5101.63 63.9595 -132.51 63.9595 -4701.4 GPRESSURE: 859 -4860.59 -180.07 -136.254 -178.596 -4967.15 65.9115 -140.748 53.767 -4558.76 ENERGY: 859 2482.8505 3599.0326 5712.0953 13.5031 -87427.5515 1108.0900 0.0000 0.0000 0.0000 -74511.9800 0.0000 -74511.9800 -74511.9800 0.0000 -4934.9814 -4795.4999 329585.6008 -4934.9814 -4795.4999 LDB: ============= START OF LOAD BALANCING ============== 30.8593 LDB: ============== END OF LOAD BALANCING =============== 30.8594 LDB: =============== DONE WITH MIGRATION ================ 30.8604 LINE MINIMIZER BRACKET: DX 1.19848e-06 1.07863e-05 DU -0.000739735 0.00591127 DUDX -41.9339 -20.373 173.497 LINE MINIMIZER REDUCING GRADIENT FROM 48626.5 TO 48.6265 Info: useSync: 1 useProxySync: 0 PRESSURE: 860 -4960.29 -182.047 -116.088 -182.047 -5040.48 65.4543 -116.088 65.4543 -4632.99 GPRESSURE: 860 -4858.52 -189.687 -123.074 -190.541 -4946.03 67.4485 -124.458 57.5417 -4538.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2470.1336 3590.0436 5710.7353 12.6267 -87439.9746 1124.0495 0.0000 0.0000 0.0000 -74532.3860 0.0000 -74532.3860 -74532.3860 0.0000 -4877.9170 -4781.1235 329585.6008 -4877.9170 -4781.1235 PRESSURE: 861 -4930.53 -191.394 -99.489 -191.394 -4991.47 66.9854 -99.489 66.9854 -4576.92 GPRESSURE: 861 -4856.49 -199.561 -109.592 -202.738 -4925.3 68.8248 -107.855 61.16 -4519.68 ENERGY: 861 2470.3111 3584.7966 5709.5553 11.9911 -87453.1736 1142.0814 0.0000 0.0000 0.0000 -74534.4380 0.0000 -74534.4380 -74534.4380 0.0000 -4832.9725 -4767.1560 329585.6008 -4832.9725 -4767.1560 PRESSURE: 862 -4906.24 -210.423 -66.3537 -210.423 -4929.82 70.0229 -66.3537 70.0229 -4500.72 GPRESSURE: 862 -4851.97 -220.311 -82.1429 -228.074 -4884.78 70.9802 -74.2077 67.7943 -4482.62 ENERGY: 862 2509.4714 3585.5287 5707.7349 11.4331 -87482.0907 1185.1754 0.0000 0.0000 0.0000 -74482.7472 0.0000 -74482.7472 -74482.7472 0.0000 -4778.9261 -4739.7885 329585.6008 -4778.9261 -4739.7885 LINE MINIMIZER BRACKET: DX 0.000606417 0.00121283 DU -2.05197 51.6908 DUDX -18543.3 11796.3 73864.5 PRESSURE: 863 -4940.56 -187.747 -105.935 -187.747 -5009 66.3535 -105.935 66.3535 -4597.18 GPRESSURE: 863 -4857.16 -195.683 -114.841 -197.962 -4933.24 68.2744 -114.321 59.7402 -4526.96 ENERGY: 863 2468.7107 3586.3909 5709.9924 12.2096 -87447.8732 1134.8173 0.0000 0.0000 0.0000 -74535.7523 0.0000 -74535.7523 -74535.7523 0.0000 -4848.9128 -4772.4526 329585.6008 -4848.9128 -4772.4526 LINE MINIMIZER BRACKET: DX 0.000370796 0.000235621 DU -3.3663 1.31433 DUDX -18543.3 -32.999 11796.3 LINE MINIMIZER REDUCING GRADIENT FROM 44639.2 TO 44.6392 PRESSURE: 864 -4829 -184.377 -112.863 -184.377 -4909.92 65.4607 -112.863 65.4607 -4520.47 GPRESSURE: 864 -4823.58 -189.973 -120.302 -195.755 -4905.88 65.4168 -118.795 58.316 -4523.11 ENERGY: 864 2444.8814 3576.9336 5708.7956 11.7512 -87447.1474 1149.7564 0.0000 0.0000 0.0000 -74555.0292 0.0000 -74555.0292 -74555.0292 0.0000 -4753.1259 -4750.8552 329585.6008 -4753.1259 -4750.8552 PRESSURE: 865 -4728.62 -181.031 -119.726 -181.031 -4822.46 64.7594 -119.726 64.7594 -4455.01 GPRESSURE: 865 -4790.07 -184.51 -125.672 -193.743 -4879.07 62.7339 -123.186 57.0465 -4519.65 ENERGY: 865 2433.6502 3571.2324 5707.8414 11.7130 -87446.9778 1166.6330 0.0000 0.0000 0.0000 -74555.9078 0.0000 -74555.9078 -74555.9078 0.0000 -4668.6994 -4729.5983 329585.6008 -4668.6994 -4729.5983 PRESSURE: 866 -4561.27 -174.178 -132.797 -174.178 -4681.9 63.8431 -132.797 63.8431 -4358.02 GPRESSURE: 866 -4722.87 -174.058 -135.581 -190.023 -4826.45 57.7402 -131.168 54.9207 -4513.92 ENERGY: 866 2449.0889 3571.1426 5706.7465 12.9436 -87448.7188 1206.9389 0.0000 0.0000 0.0000 -74501.8583 0.0000 -74501.8583 -74501.8583 0.0000 -4533.7263 -4687.7466 329585.6008 -4533.7263 -4687.7466 LINE MINIMIZER BRACKET: DX 0.000632313 0.00126463 DU -0.878604 54.0495 DUDX -15897.1 13144.2 72622.3 PRESSURE: 867 -4772.65 -182.545 -116.66 -182.545 -4860.55 65.0116 -116.66 65.0116 -4483.16 GPRESSURE: 867 -4805.24 -186.945 -123.284 -194.632 -4891.1 63.8854 -121.243 57.5587 -4521.11 ENERGY: 867 2437.1688 3573.3446 5708.2414 11.6775 -87446.9631 1158.7508 0.0000 0.0000 0.0000 -74557.7800 0.0000 -74557.7800 -74557.7800 0.0000 -4705.4534 -4739.1525 329585.6008 -4705.4534 -4739.1525 LINE MINIMIZER BRACKET: DX 0.000346383 0.00028593 DU -2.75078 1.87217 DUDX -15897.1 -33.4296 13144.2 LINE MINIMIZER REDUCING GRADIENT FROM 42746.8 TO 42.7468 PRESSURE: 868 -4781.29 -192.522 -112.049 -192.522 -4852.32 67.7516 -112.049 67.7516 -4476.8 GPRESSURE: 868 -4800.75 -194.26 -112.279 -205.29 -4869.04 66.1606 -112.267 60.7767 -4501.15 ENERGY: 868 2438.4212 3575.2079 5707.0067 11.6768 -87484.4271 1174.6842 0.0000 0.0000 0.0000 -74577.4302 0.0000 -74577.4302 -74577.4302 0.0000 -4703.4721 -4723.6453 329585.6008 -4703.4721 -4723.6453 PRESSURE: 869 -4800.54 -202.117 -107.429 -202.117 -4855.16 70.1677 -107.429 70.1677 -4481.01 GPRESSURE: 869 -4796.5 -201.378 -101.233 -215.68 -4847.38 68.0843 -103.277 63.614 -4481.41 ENERGY: 869 2449.1715 3580.7483 5706.0824 12.0561 -87522.6269 1192.4767 0.0000 0.0000 0.0000 -74582.0920 0.0000 -74582.0920 -74582.0920 0.0000 -4712.2379 -4708.4303 329585.6008 -4712.2379 -4708.4303 PRESSURE: 870 -4869.3 -220.354 -97.7996 -220.354 -4893.34 74.5373 -97.7996 74.5373 -4521.15 GPRESSURE: 870 -4787.1 -215.158 -78.4818 -235.737 -4804.49 71.3999 -84.7912 68.6524 -4442.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2499.3955 3602.8254 5705.0521 13.9726 -87601.1110 1234.3121 0.0000 0.0000 0.0000 -74545.5534 0.0000 -74545.5534 -74545.5534 0.0000 -4761.2624 -4678.0384 329585.6008 -4761.2624 -4678.0384 LINE MINIMIZER BRACKET: DX 0.000637061 0.00127412 DU -4.66174 36.5386 DUDX -19228.5 4568.01 53181.1 PRESSURE: 871 -4796.03 -200.376 -108.353 -200.376 -4853.74 69.7523 -108.353 69.7523 -4479.39 GPRESSURE: 871 -4797.31 -200.097 -103.398 -213.777 -4851.49 67.766 -105.044 63.117 -4485.2 ENERGY: 871 2446.3669 3579.3986 5706.2363 11.9534 -87515.2252 1188.9061 0.0000 0.0000 0.0000 -74582.3638 0.0000 -74582.3638 -74582.3638 0.0000 -4709.7212 -4711.3335 329585.6008 -4709.7212 -4711.3335 LINE MINIMIZER BRACKET: DX 0.000514639 0.000122421 DU -4.93359 0.271853 DUDX -19228.5 -26.3912 4568.01 LINE MINIMIZER REDUCING GRADIENT FROM 36810.6 TO 36.8106 PRESSURE: 872 -4842.75 -192.978 -110.716 -192.978 -4908.54 65.9149 -110.716 65.9149 -4502.76 GPRESSURE: 872 -4783.37 -193.923 -99.7351 -204.442 -4851.41 64.1367 -102.907 61.97 -4457.78 ENERGY: 872 2465.8535 3586.0852 5704.7601 11.6345 -87572.7940 1204.5014 0.0000 0.0000 0.0000 -74599.9592 0.0000 -74599.9592 -74599.9592 0.0000 -4751.3512 -4697.5224 329585.6008 -4751.3512 -4697.5224 PRESSURE: 873 -4898.19 -185.458 -113.063 -185.458 -4973.07 61.9604 -113.063 61.9604 -4535.97 GPRESSURE: 873 -4769.03 -187.716 -95.8038 -195.03 -4851.73 60.5214 -100.601 60.8001 -4431.23 ENERGY: 873 2495.1275 3596.3417 5703.4863 11.5537 -87630.8996 1221.6518 0.0000 0.0000 0.0000 -74602.7385 0.0000 -74602.7385 -74602.7385 0.0000 -4802.4107 -4683.9989 329585.6008 -4802.4107 -4683.9989 PRESSURE: 874 -5035.41 -169.865 -118.115 -169.865 -5130.66 53.4994 -118.115 53.4994 -4630.81 GPRESSURE: 874 -4739.21 -174.915 -87.5508 -175.593 -4852.87 53.085 -95.8275 58.2269 -4379.48 ENERGY: 874 2583.4218 3627.4995 5701.4636 12.1127 -87748.6293 1261.1038 0.0000 0.0000 0.0000 -74563.0279 0.0000 -74563.0279 -74563.0279 0.0000 -4932.2919 -4657.1855 329585.6008 -4932.2919 -4657.1855 LINE MINIMIZER BRACKET: DX 0.000676336 0.00135267 DU -2.77929 39.7106 DUDX -15038.7 6949.97 51856.8 PRESSURE: 875 -4879.79 -187.853 -112.315 -187.853 -4951.79 63.1754 -112.315 63.1754 -4524.52 GPRESSURE: 875 -4773.54 -189.694 -97.054 -198.021 -4851.64 61.6157 -101.332 61.1263 -4439.52 ENERGY: 875 2484.8700 3592.7354 5703.8659 11.5533 -87612.5925 1216.0887 0.0000 0.0000 0.0000 -74603.4792 0.0000 -74603.4792 -74603.4792 0.0000 -4785.3667 -4688.2334 329585.6008 -4785.3667 -4688.2334 LINE MINIMIZER BRACKET: DX 0.000463822 0.000212514 DU -3.52 0.740707 DUDX -15038.7 15.0358 6949.97 LINE MINIMIZER REDUCING GRADIENT FROM 38710.9 TO 38.7109 PRESSURE: 876 -4848.69 -189.468 -115.82 -189.468 -4916.45 65.062 -115.82 65.062 -4526.06 GPRESSURE: 876 -4767.68 -193.131 -100.327 -196.643 -4840.1 61.0902 -104.193 62.0086 -4453.37 ENERGY: 876 2477.3422 3595.6813 5702.1020 11.6261 -87639.1615 1231.8241 0.0000 0.0000 0.0000 -74620.5858 0.0000 -74620.5858 -74620.5858 0.0000 -4763.7349 -4687.0489 329585.6008 -4763.7349 -4687.0489 PRESSURE: 877 -4826.98 -190.566 -119.506 -190.566 -4891.42 67.0814 -119.506 67.0814 -4537.67 GPRESSURE: 877 -4761.59 -196.095 -103.562 -194.751 -4829.2 60.6662 -107.093 62.9765 -4467.99 ENERGY: 877 2480.2926 3602.4495 5700.5704 12.1812 -87666.1211 1249.1670 0.0000 0.0000 0.0000 -74621.4605 0.0000 -74621.4605 -74621.4605 0.0000 -4752.0232 -4686.2585 329585.6008 -4752.0232 -4686.2585 PRESSURE: 878 -4812.08 -191.999 -127.499 -191.999 -4872.04 72.1479 -127.499 72.1479 -4591.57 GPRESSURE: 878 -4749.03 -201.233 -109.988 -190.06 -4808.85 60.7943 -113.117 65.8152 -4499.97 ENERGY: 878 2517.7217 3627.4837 5698.2266 14.8398 -87721.7110 1289.1056 0.0000 0.0000 0.0000 -74574.3336 0.0000 -74574.3336 -74574.3336 0.0000 -4758.5611 -4685.9527 329585.6008 -4758.5611 -4685.9527 LINE MINIMIZER BRACKET: DX 0.000648433 0.00129687 DU -0.874634 47.1269 DUDX -13969 10978 61777.2 PRESSURE: 879 -4835.48 -190.155 -117.826 -190.155 -4901.29 66.1813 -117.826 66.1813 -4531.23 GPRESSURE: 879 -4764.32 -194.854 -102.111 -195.675 -4833.98 60.8548 -105.784 62.554 -4461.36 ENERGY: 879 2477.6847 3598.9631 5701.2230 11.8729 -87654.0546 1241.2396 0.0000 0.0000 0.0000 -74623.0713 0.0000 -74623.0713 -74623.0713 0.0000 -4756.0031 -4686.5558 329585.6008 -4756.0031 -4686.5558 LDB: ============= START OF LOAD BALANCING ============== 31.0638 LDB: Largest compute 88 load 0.023900 is 14.1% of average load 0.168980 LDB: Average compute 0.005553 is 3.3% of average load 0.168980 LDB: TIME 31.066 LOAD: AVG 0.16898 MAX 0.185656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.04 MB LDB: TIME 31.0681 LOAD: AVG 0.16898 MAX 0.185656 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3628.04 MB LDB: TIME 31.0718 LOAD: AVG 0.16898 MAX 0.178148 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3628.04 MB LDB: ============== END OF LOAD BALANCING =============== 31.0736 LDB: =============== DONE WITH MIGRATION ================ 31.0759 LINE MINIMIZER BRACKET: DX 0.000359693 0.00028874 DU -2.48551 1.61088 DUDX -13969 -160.954 10978 Info: useSync: 1 useProxySync: 0 PRESSURE: 880 -4834.54 -190.212 -117.967 -190.212 -4900.19 66.2689 -117.967 66.2689 -4531.81 GPRESSURE: 880 -4764.04 -194.993 -102.231 -195.6 -4833.48 60.8342 -105.89 62.5958 -4462.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2477.8519 3599.2776 5701.1556 11.8993 -87655.2530 1242.0174 0.0000 0.0000 0.0000 -74623.0512 0.0000 -74623.0512 -74623.0512 0.0000 -4755.5115 -4686.5172 329585.6008 -4755.5115 -4686.5172 LINE MINIMIZER BRACKET: DX 0.000359693 2.8874e-05 DU -2.48551 0.0201188 DUDX -13969 -160.954 950.809 PRESSURE: 881 -4835.38 -190.158 -117.839 -190.158 -4901.19 66.1831 -117.839 66.1831 -4531.29 GPRESSURE: 881 -4764.28 -194.865 -102.122 -195.666 -4833.94 60.8456 -105.794 62.5518 -4461.43 ENERGY: 881 2477.7004 3598.9943 5701.2162 11.8755 -87654.1736 1241.3172 0.0000 0.0000 0.0000 -74623.0700 0.0000 -74623.0700 -74623.0700 0.0000 -4755.9521 -4686.5508 329585.6008 -4755.9521 -4686.5508 LINE MINIMIZER BRACKET: DX 0.000359693 2.8874e-06 DU -2.48551 0.001346 DUDX -13969 -160.954 -49.763 PRESSURE: 882 -4835.48 -190.155 -117.826 -190.155 -4901.29 66.1813 -117.826 66.1813 -4531.23 GPRESSURE: 882 -4764.32 -194.854 -102.111 -195.675 -4833.98 60.8548 -105.784 62.554 -4461.36 ENERGY: 882 2477.6847 3598.9631 5701.2230 11.8729 -87654.0546 1241.2396 0.0000 0.0000 0.0000 -74623.0714 0.0000 -74623.0714 -74623.0714 0.0000 -4756.0031 -4686.5558 329585.6008 -4756.0031 -4686.5558 LINE MINIMIZER REDUCING GRADIENT FROM 37900 TO 37.9 PRESSURE: 883 -4742.21 -190.45 -113.95 -190.45 -4800.71 65.193 -113.95 65.193 -4436.26 GPRESSURE: 883 -4757.04 -194.709 -106.513 -194.325 -4813.03 59.1836 -107.034 61.8588 -4441.55 ENERGY: 883 2450.8501 3596.3095 5699.4110 12.3527 -87654.5894 1254.8001 0.0000 0.0000 0.0000 -74640.8661 0.0000 -74640.8661 -74640.8661 0.0000 -4659.7264 -4670.5411 329585.6008 -4659.7264 -4670.5411 PRESSURE: 884 -4658.61 -190.536 -110.224 -190.536 -4710.01 64.0528 -110.224 64.0528 -4350.93 GPRESSURE: 884 -4749.86 -194.347 -110.692 -192.71 -4792.32 57.4847 -108.089 61.1673 -4422.24 ENERGY: 884 2432.4100 3596.8919 5697.8365 13.2676 -87655.6265 1269.9047 0.0000 0.0000 0.0000 -74645.3159 0.0000 -74645.3159 -74645.3159 0.0000 -4573.1820 -4654.8094 329585.6008 -4573.1820 -4654.8094 PRESSURE: 885 -4520.63 -190.075 -103.449 -190.075 -4557.96 61.2729 -103.449 61.2729 -4208.34 GPRESSURE: 885 -4735.96 -192.835 -118.663 -188.564 -4751.25 53.9584 -109.821 59.7371 -4384.26 ENERGY: 885 2420.5043 3607.7998 5695.3056 16.3763 -87659.1929 1305.0555 0.0000 0.0000 0.0000 -74614.1513 0.0000 -74614.1513 -74614.1513 0.0000 -4428.9787 -4623.8261 329585.6008 -4428.9787 -4623.8261 LINE MINIMIZER BRACKET: DX 0.000649312 0.00129862 DU -4.44981 31.1646 DUDX -17252.9 3350.76 44702.4 PRESSURE: 886 -4671.68 -190.5 -110.846 -190.5 -4724.14 64.2246 -110.846 64.2246 -4364.25 GPRESSURE: 886 -4751.04 -194.388 -110.04 -192.96 -4795.63 57.7353 -107.947 61.2565 -4425.35 ENERGY: 886 2434.8648 3596.5739 5698.0797 13.0877 -87655.3910 1267.3157 0.0000 0.0000 0.0000 -74645.4692 0.0000 -74645.4692 -74645.4692 0.0000 -4586.6907 -4657.3411 329585.6008 -4586.6907 -4657.3411 LINE MINIMIZER BRACKET: DX 0.000542701 0.000106611 DU -4.60316 0.153349 DUDX -17252.9 -31.2327 3350.76 LINE MINIMIZER REDUCING GRADIENT FROM 37725.9 TO 37.7259 PRESSURE: 887 -4679.56 -192.692 -106.52 -192.692 -4739.44 68.2844 -106.52 68.2844 -4366.66 GPRESSURE: 887 -4746.01 -198.105 -108.449 -195.232 -4795.29 60.7294 -103.969 65.7118 -4419.98 ENERGY: 887 2438.0418 3596.5458 5696.5559 13.1136 -87690.8753 1282.3725 0.0000 0.0000 0.0000 -74664.2457 0.0000 -74664.2457 -74664.2457 0.0000 -4595.2202 -4653.7577 329585.6008 -4595.2202 -4653.7577 PRESSURE: 888 -4696.83 -194.629 -102.48 -194.629 -4764.04 71.9612 -102.48 71.9612 -4378.11 GPRESSURE: 888 -4740.83 -201.721 -106.802 -197.368 -4794.58 63.3399 -99.9498 69.7984 -4414.53 ENERGY: 888 2448.1445 3599.2644 5695.1511 13.2514 -87726.7195 1298.9413 0.0000 0.0000 0.0000 -74671.9669 0.0000 -74671.9669 -74671.9669 0.0000 -4612.9927 -4649.9814 329585.6008 -4612.9927 -4649.9814 PRESSURE: 889 -4759.47 -198 -95.2051 -198 -4841.62 78.8865 -95.2051 78.8865 -4429.14 GPRESSURE: 889 -4729.94 -208.803 -103.336 -201.374 -4792.41 68.1207 -91.7341 77.5197 -4404.43 ENERGY: 889 2489.3489 3612.9584 5692.6989 13.8576 -87800.1140 1336.9136 0.0000 0.0000 0.0000 -74654.3364 0.0000 -74654.3364 -74654.3364 0.0000 -4676.7444 -4642.2624 329585.6008 -4676.7444 -4642.2624 LINE MINIMIZER BRACKET: DX 0.000641292 0.00128258 DU -7.72117 17.6304 DUDX -20735.2 -3598.41 31430.2 PRESSURE: 890 -4701.6 -195.009 -101.683 -195.009 -4770.35 72.7532 -101.683 72.7532 -4381.69 GPRESSURE: 890 -4739.74 -202.468 -106.458 -197.8 -4794.42 63.9138 -99.1157 70.6797 -4413.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2451.1115 3600.1728 5694.8745 13.2939 -87734.2397 1302.5746 0.0000 0.0000 0.0000 -74672.2124 0.0000 -74672.2124 -74672.2124 0.0000 -4617.8773 -4649.2123 329585.6008 -4617.8773 -4649.2123 LINE MINIMIZER BRACKET: DX 0.000133047 0.00114954 DU -0.245538 17.876 DUDX -3598.41 -18.2463 31430.2 LINE MINIMIZER REDUCING GRADIENT FROM 44751.6 TO 44.7516 PRESSURE: 891 -4766.18 -197.373 -89.0935 -197.373 -4809.6 71.2651 -89.0935 71.2651 -4464.64 GPRESSURE: 891 -4739.82 -204.925 -94.9637 -198.256 -4770.17 65.8276 -89.0883 72.3848 -4427.65 ENERGY: 891 2468.6425 3601.4390 5693.5242 12.7620 -87787.5240 1320.6679 0.0000 0.0000 0.0000 -74690.4883 0.0000 -74690.4883 -74690.4883 0.0000 -4680.1395 -4645.8824 329585.6008 -4680.1395 -4645.8824 PRESSURE: 892 -4842.09 -199.572 -77.0628 -199.572 -4860.65 69.437 -77.0628 69.437 -4558.99 GPRESSURE: 892 -4739.95 -207.196 -83.713 -198.507 -4746.28 67.5209 -79.3277 73.8626 -4442.57 ENERGY: 892 2496.7105 3606.0055 5692.4170 12.6135 -87841.4226 1340.6570 0.0000 0.0000 0.0000 -74693.0191 0.0000 -74693.0191 -74693.0191 0.0000 -4753.9082 -4642.9343 329585.6008 -4753.9082 -4642.9343 PRESSURE: 893 -5027.95 -203.132 -54.7004 -203.132 -4997.44 64.5963 -54.7004 64.5963 -4780.62 GPRESSURE: 893 -4740.45 -210.695 -62.0795 -197.951 -4698.65 70.0437 -60.6588 76.0156 -4473.27 ENERGY: 893 2585.0806 3625.0759 5690.9094 13.4791 -87950.8230 1386.7522 0.0000 0.0000 0.0000 -74649.5257 0.0000 -74649.5257 -74649.5257 0.0000 -4935.3351 -4637.4562 329585.6008 -4935.3351 -4637.4562 LINE MINIMIZER BRACKET: DX 0.000582691 0.00116538 DU -2.5308 43.4934 DUDX -17850.7 9429.05 65566.8 PRESSURE: 894 -4814.87 -198.84 -81.0633 -198.84 -4841.85 70.0899 -81.0633 70.0899 -4525.37 GPRESSURE: 894 -4739.94 -206.444 -87.4801 -198.451 -4754.42 66.9567 -82.5825 73.3665 -4437.34 ENERGY: 894 2485.9083 3604.0703 5692.7688 12.6210 -87822.9013 1333.5949 0.0000 0.0000 0.0000 -74693.9380 0.0000 -74693.9380 -74693.9380 0.0000 -4727.3636 -4643.9016 329585.6008 -4727.3636 -4643.9016 LINE MINIMIZER BRACKET: DX 0.000383225 0.000199466 DU -3.44969 0.918887 DUDX -17850.7 41.2025 9429.05 LINE MINIMIZER REDUCING GRADIENT FROM 42296.1 TO 42.2961 PRESSURE: 895 -4797.49 -188.785 -86.3597 -188.785 -4829.57 65.6396 -86.3597 65.6396 -4501.7 GPRESSURE: 895 -4726.73 -193.601 -95.1079 -184.452 -4746.3 66.1262 -93.2634 72.7164 -4412.88 ENERGY: 895 2484.0049 3598.8663 5691.5222 12.2880 -87846.5335 1349.5580 0.0000 0.0000 0.0000 -74710.2940 0.0000 -74710.2940 -74710.2940 0.0000 -4709.5883 -4628.6398 329585.6008 -4709.5883 -4628.6398 PRESSURE: 896 -4791.39 -178.281 -91.6599 -178.281 -4828.81 61.1225 -91.6599 61.1225 -4489.32 GPRESSURE: 896 -4713.92 -180.36 -102.556 -170.077 -4738.59 65.2826 -103.735 72.0251 -4389.32 ENERGY: 896 2493.7710 3597.6973 5690.5165 12.3534 -87870.6767 1367.3225 0.0000 0.0000 0.0000 -74709.0160 0.0000 -74709.0160 -74709.0160 0.0000 -4703.1715 -4613.9441 329585.6008 -4703.1715 -4613.9441 LINE MINIMIZER BRACKET: DX 0.000594859 0.000594859 DU -16.356 1.27796 DUDX -42296.1 -12683.8 17009.8 PRESSURE: 897 -4793.54 -184.315 -88.5791 -184.315 -4827.84 63.7969 -88.5791 63.7969 -4495.03 GPRESSURE: 897 -4721.24 -187.952 -98.273 -178.316 -4742.96 65.8522 -97.7205 72.5038 -4402.71 ENERGY: 897 2486.7533 3597.8716 5691.0635 12.2682 -87856.8028 1356.9287 0.0000 0.0000 0.0000 -74711.9175 0.0000 -74711.9175 -74711.9175 0.0000 -4705.4690 -4622.3031 329585.6008 -4705.4690 -4622.3031 LINE MINIMIZER BRACKET: DX 0.000254349 0.00034051 DU -1.62355 2.9015 DUDX -12683.8 -3.95743 17009.8 LINE MINIMIZER REDUCING GRADIENT FROM 28106.5 TO 28.1065 PRESSURE: 898 -4749.95 -183.632 -86.2318 -183.632 -4784.43 66.928 -86.2318 66.928 -4444.59 GPRESSURE: 898 -4719.44 -187.883 -95.5104 -177.537 -4740.48 66.6477 -94.8342 74.3567 -4394.2 ENERGY: 898 2473.3566 3592.4320 5690.3425 12.1248 -87851.4273 1362.5446 0.0000 0.0000 0.0000 -74720.6268 0.0000 -74720.6268 -74720.6268 0.0000 -4659.6602 -4618.0417 329585.6008 -4659.6602 -4618.0417 PRESSURE: 899 -4708.08 -182.941 -83.9064 -182.941 -4743.03 69.926 -83.9064 69.926 -4396.16 GPRESSURE: 899 -4717.51 -187.808 -92.713 -176.761 -4738.18 67.3324 -91.9134 76.0987 -4385.94 ENERGY: 899 2461.6602 3587.7174 5689.6581 12.0142 -87846.1454 1368.4342 0.0000 0.0000 0.0000 -74726.6612 0.0000 -74726.6612 -74726.6612 0.0000 -4615.7570 -4613.8800 329585.6008 -4615.7570 -4613.8800 PRESSURE: 900 -4629.96 -181.648 -79.3862 -181.648 -4665.84 75.9274 -79.3862 75.9274 -4305.15 GPRESSURE: 900 -4713.74 -187.782 -87.083 -175.32 -4733.72 68.7608 -86.0495 79.6253 -4370 TIMING: 900 CPU: 9.59726, 0.0102201/step Wall: 9.59726, 0.0102201/step, 0.00880064 hours remaining, 3628.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 2443.3374 3580.4662 5688.3953 11.8906 -87835.8652 1381.0501 0.0000 0.0000 0.0000 -74730.7256 0.0000 -74730.7256 -74730.7256 0.0000 -4533.6508 -4605.8197 329585.6008 -4533.6508 -4605.8197 PRESSURE: 901 -4495.98 -178.863 -71.1686 -178.863 -4533.72 87.5486 -71.1686 87.5486 -4145.93 GPRESSURE: 901 -4706.25 -187.624 -75.9933 -172.343 -4725.17 71.4567 -74.5152 86.5152 -4339.78 ENERGY: 901 2426.8136 3574.6981 5686.2756 12.0272 -87816.2274 1409.7523 0.0000 0.0000 0.0000 -74706.6607 0.0000 -74706.6607 -74706.6607 0.0000 -4391.8742 -4590.4002 329585.6008 -4391.8742 -4590.4002 LINE MINIMIZER BRACKET: DX 0.000717982 0.00143596 DU -4.06431 24.0649 DUDX -13131.3 1800.66 31664.4 PRESSURE: 902 -4639.04 -181.773 -79.9397 -181.773 -4674.76 75.2252 -79.9397 75.2252 -4315.76 GPRESSURE: 902 -4714.24 -187.751 -87.7821 -175.464 -4734.24 68.6072 -86.7746 79.2201 -4371.93 ENERGY: 902 2445.1910 3581.1869 5688.5403 11.8987 -87837.1135 1379.4678 0.0000 0.0000 0.0000 -74730.8287 0.0000 -74730.8287 -74730.8287 0.0000 -4543.1883 -4606.8053 329585.6008 -4543.1883 -4606.8053 LINE MINIMIZER BRACKET: DX 0.000631347 8.66355e-05 DU -4.16748 0.103166 DUDX -13131.3 -0.267184 1800.66 LINE MINIMIZER REDUCING GRADIENT FROM 37536.3 TO 37.5363 PRESSURE: 903 -4636.77 -178.926 -80.0274 -178.926 -4666.67 72.8327 -80.0274 72.8327 -4329.88 GPRESSURE: 903 -4701.85 -188.668 -85.3781 -174.263 -4720.46 65.2821 -82.6861 75.505 -4380.79 ENERGY: 903 2445.2461 3579.0515 5687.0512 11.7068 -87864.5072 1393.5394 0.0000 0.0000 0.0000 -74747.9123 0.0000 -74747.9123 -74747.9123 0.0000 -4544.4420 -4601.0344 329585.6008 -4544.4420 -4601.0344 PRESSURE: 904 -4643.8 -175.823 -79.9541 -175.823 -4668.51 70.2497 -79.9541 70.2497 -4353.59 GPRESSURE: 904 -4689.33 -189.389 -82.6011 -172.849 -4707.24 61.7851 -78.2346 71.5942 -4390.29 ENERGY: 904 2452.5768 3579.5649 5685.7413 11.7675 -87892.4175 1409.0448 0.0000 0.0000 0.0000 -74753.7223 0.0000 -74753.7223 -74753.7223 0.0000 -4555.2979 -4595.6188 329585.6008 -4555.2979 -4595.6188 PRESSURE: 905 -4685.25 -168.98 -79.7484 -168.98 -4701.01 64.1203 -79.7484 64.1203 -4429.88 GPRESSURE: 905 -4663.28 -190.321 -76.436 -169.502 -4681.55 53.9026 -68.722 62.8339 -4411.28 ENERGY: 905 2489.3661 3588.5520 5683.6759 12.6934 -87949.5660 1444.5797 0.0000 0.0000 0.0000 -74730.6988 0.0000 -74730.6988 -74730.6988 0.0000 -4605.3812 -4585.3699 329585.6008 -4605.3812 -4585.3699 LINE MINIMIZER BRACKET: DX 0.000608125 0.00121625 DU -5.81003 23.0235 DUDX -18929 -127.012 38337.8 PRESSURE: 906 -4646.3 -175.172 -79.929 -175.172 -4669.99 69.7047 -79.929 69.7047 -4359.53 GPRESSURE: 906 -4686.79 -189.506 -82.0106 -172.54 -4704.59 61.0597 -77.3075 70.7855 -4392.31 ENERGY: 906 2454.9214 3579.9856 5685.5013 11.8110 -87898.0511 1412.3225 0.0000 0.0000 0.0000 -74753.5093 0.0000 -74753.5093 -74753.5093 0.0000 -4558.6057 -4594.5630 329585.6008 -4558.6057 -4594.5630 LINE MINIMIZER BRACKET: DX 0.000608125 0.000121625 DU -5.81003 0.212956 DUDX -18929 -127.012 3662.2 PRESSURE: 907 -4644.03 -175.765 -79.9472 -175.765 -4668.61 70.1878 -79.9472 70.1878 -4354.17 GPRESSURE: 907 -4689.08 -189.408 -82.5386 -172.826 -4706.95 61.7062 -78.1385 71.5048 -4390.49 ENERGY: 907 2452.7980 3579.6022 5685.7170 11.7714 -87892.9737 1409.3698 0.0000 0.0000 0.0000 -74753.7153 0.0000 -74753.7153 -74753.7153 0.0000 -4555.6042 -4595.5048 329585.6008 -4555.6042 -4595.5048 LINE MINIMIZER BRACKET: DX 0.000608125 1.21625e-05 DU -5.81003 0.00697437 DUDX -18929 -127.012 251.276 PRESSURE: 908 -4643.82 -175.822 -79.9564 -175.822 -4668.52 70.2441 -79.9564 70.2441 -4353.65 GPRESSURE: 908 -4689.31 -189.395 -82.5977 -172.852 -4707.22 61.7776 -78.2278 71.5859 -4390.31 ENERGY: 908 2452.5988 3579.5685 5685.7389 11.7679 -87892.4773 1409.0772 0.0000 0.0000 0.0000 -74753.7259 0.0000 -74753.7259 -74753.7259 0.0000 -4555.3333 -4595.6121 329585.6008 -4555.3333 -4595.6121 LINE MINIMIZER BRACKET: DX 1.21625e-06 1.09462e-05 DU -0.00363714 0.0106115 DUDX -127.012 -89.1697 251.276 PRESSURE: 909 -4643.84 -175.814 -79.9567 -175.814 -4668.54 70.2372 -79.9567 70.2372 -4353.7 GPRESSURE: 909 -4689.28 -189.395 -82.5928 -172.847 -4707.2 61.769 -78.2201 71.5764 -4390.33 ENERGY: 909 2452.6186 3579.5719 5685.7367 11.7682 -87892.5278 1409.1065 0.0000 0.0000 0.0000 -74753.7259 0.0000 -74753.7259 -74753.7259 0.0000 -4555.3612 -4595.6022 329585.6008 -4555.3612 -4595.6022 LINE MINIMIZER BRACKET: DX 1.21625e-06 1.09462e-06 DU -0.00363714 3.59072e-05 DUDX -127.012 -89.1697 -55.1034 PRESSURE: 910 -4643.82 -175.822 -79.9564 -175.822 -4668.52 70.2441 -79.9564 70.2441 -4353.65 GPRESSURE: 910 -4689.31 -189.395 -82.5977 -172.852 -4707.22 61.7776 -78.2278 71.5859 -4390.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2452.5988 3579.5685 5685.7389 11.7679 -87892.4773 1409.0772 0.0000 0.0000 0.0000 -74753.7260 0.0000 -74753.7260 -74753.7260 0.0000 -4555.3333 -4595.6121 329585.6008 -4555.3333 -4595.6121 LINE MINIMIZER REDUCING GRADIENT FROM 43270.1 TO 43.2701 PRESSURE: 911 -4732.91 -171.399 -91.1813 -171.399 -4747.78 68.763 -91.1813 68.763 -4403.02 GPRESSURE: 911 -4685.55 -185.84 -91.6072 -171.341 -4702.63 65.6045 -87.0283 72.5194 -4357.78 ENERGY: 911 2478.4840 3585.5600 5684.4404 11.9147 -87956.6861 1425.2373 0.0000 0.0000 0.0000 -74771.0497 0.0000 -74771.0497 -74771.0497 0.0000 -4627.9048 -4581.9867 329585.6008 -4627.9048 -4581.9867 PRESSURE: 912 -4833.24 -166.77 -102.539 -166.77 -4838.18 67.2022 -102.539 67.2022 -4463.97 GPRESSURE: 912 -4681.69 -182.274 -100.455 -169.799 -4698.19 69.3627 -95.6731 73.3713 -4326.29 ENERGY: 912 2514.2571 3594.4885 5683.3503 12.2679 -88021.4972 1443.0865 0.0000 0.0000 0.0000 -74774.0468 0.0000 -74774.0468 -74774.0468 0.0000 -4711.7971 -4568.7240 329585.6008 -4711.7971 -4568.7240 PRESSURE: 913 -5066.85 -156.622 -126.439 -156.622 -5051.56 63.9743 -126.439 63.9743 -4619.52 GPRESSURE: 913 -4672.74 -174.796 -118.444 -166.289 -4688.82 76.8216 -113.32 75.0558 -4265.31 ENERGY: 913 2616.0780 3621.1663 5681.7965 13.5614 -88152.3667 1484.1766 0.0000 0.0000 0.0000 -74735.5879 0.0000 -74735.5879 -74735.5879 0.0000 -4912.6439 -4542.2897 329585.6008 -4912.6439 -4542.2897 LINE MINIMIZER BRACKET: DX 0.000565807 0.00113161 DU -2.99704 38.4588 DUDX -17939.6 7725.75 60433.8 PRESSURE: 914 -4802.37 -168.157 -99.171 -168.157 -4810.2 67.7131 -99.171 67.7131 -4444.69 GPRESSURE: 914 -4682.9 -183.327 -97.8624 -170.255 -4699.49 68.2922 -93.1426 73.1608 -4335.53 ENERGY: 914 2502.6067 3591.5336 5683.6519 12.1421 -88002.2255 1437.6113 0.0000 0.0000 0.0000 -74774.6799 0.0000 -74774.6799 -74774.6799 0.0000 -4685.7533 -4572.6427 329585.6008 -4685.7533 -4572.6427 LINE MINIMIZER BRACKET: DX 0.000397973 0.000167833 DU -3.63013 0.633095 DUDX -17939.6 72.5682 7725.75 PRESSURE: 915 -4795.17 -168.445 -98.3681 -168.445 -4803.71 67.8177 -98.3681 67.8177 -4440.29 GPRESSURE: 915 -4683.17 -183.539 -97.2383 -170.324 -4699.8 68.023 -92.5312 73.0958 -4337.76 ENERGY: 915 2499.9730 3590.8709 5683.7261 12.1149 -87997.6637 1436.3356 0.0000 0.0000 0.0000 -74774.6433 0.0000 -74774.6433 -74774.6433 0.0000 -4679.7234 -4573.5758 329585.6008 -4679.7234 -4573.5758 LINE MINIMIZER BRACKET: DX 3.97973e-05 0.000167833 DU -0.0365299 0.633095 DUDX -1737.43 72.5682 7725.75 PRESSURE: 916 -4801.65 -168.179 -99.0951 -168.179 -4809.56 67.7197 -99.0951 67.7197 -4444.25 GPRESSURE: 916 -4682.93 -183.342 -97.8044 -170.255 -4699.53 68.2614 -93.0859 73.1506 -4335.75 ENERGY: 916 2502.3411 3591.4667 5683.6592 12.1393 -88001.7707 1437.4834 0.0000 0.0000 0.0000 -74774.6810 0.0000 -74774.6810 -74774.6810 0.0000 -4685.1496 -4572.7379 329585.6008 -4685.1496 -4572.7379 LINE MINIMIZER BRACKET: DX 3.58176e-05 3.97973e-06 DU -0.0376378 0.00110792 DUDX -1737.43 -108.583 72.5682 PRESSURE: 917 -4801.74 -168.18 -99.1058 -168.18 -4809.64 67.7184 -99.1058 67.7184 -4444.31 GPRESSURE: 917 -4682.92 -183.344 -97.8127 -170.259 -4699.52 68.2651 -93.0941 73.1515 -4335.72 ENERGY: 917 2502.3783 3591.4761 5683.6582 12.1397 -88001.8317 1437.5013 0.0000 0.0000 0.0000 -74774.6781 0.0000 -74774.6781 -74774.6781 0.0000 -4685.2309 -4572.7211 329585.6008 -4685.2309 -4572.7211 LINE MINIMIZER BRACKET: DX 3.58176e-05 5.58345e-07 DU -0.0376378 0.00290081 DUDX -1737.43 -108.583 -83.1899 PRESSURE: 918 -4801.65 -168.179 -99.0951 -168.179 -4809.56 67.7197 -99.0951 67.7197 -4444.25 GPRESSURE: 918 -4682.93 -183.342 -97.8044 -170.255 -4699.53 68.2614 -93.0859 73.1506 -4335.75 ENERGY: 918 2502.3411 3591.4667 5683.6592 12.1393 -88001.7707 1437.4834 0.0000 0.0000 0.0000 -74774.6810 0.0000 -74774.6810 -74774.6810 0.0000 -4685.1496 -4572.7379 329585.6008 -4685.1496 -4572.7379 LINE MINIMIZER REDUCING GRADIENT FROM 35018.3 TO 35.0183 PRESSURE: 919 -4796.04 -166.386 -96.6906 -166.386 -4792.98 71.9152 -96.6906 71.9152 -4444.17 GPRESSURE: 919 -4679.93 -179.865 -97.0012 -170.157 -4687.64 74.1676 -91.4512 79.0334 -4333.13 ENERGY: 919 2501.2021 3593.0684 5682.3594 12.1047 -88031.1109 1451.5639 0.0000 0.0000 0.0000 -74790.8125 0.0000 -74790.8125 -74790.8125 0.0000 -4677.7286 -4566.8966 329585.6008 -4677.7286 -4566.8966 PRESSURE: 920 -4799.58 -164.27 -94.5684 -164.27 -4785.26 76.0586 -94.5684 76.0586 -4453.2 GPRESSURE: 920 -4676.84 -176.241 -96.3362 -169.911 -4675.55 80.0332 -89.9331 84.8936 -4330.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2507.5149 3597.3996 5681.1925 12.2271 -88060.6917 1467.0120 0.0000 0.0000 0.0000 -74795.3456 0.0000 -74795.3456 -74795.3456 0.0000 -4679.3469 -4561.1036 329585.6008 -4679.3469 -4561.1036 PRESSURE: 921 -4834.51 -159.459 -90.998 -159.459 -4796.3 83.3599 -90.998 83.3599 -4498.65 GPRESSURE: 921 -4670.7 -168.901 -95.2622 -169.352 -4650.74 90.8588 -87.0977 95.7521 -4327.87 ENERGY: 921 2542.5372 3614.2389 5679.2460 12.9533 -88120.8538 1502.2431 0.0000 0.0000 0.0000 -74769.6353 0.0000 -74769.6353 -74769.6353 0.0000 -4709.8189 -4549.7696 329585.6008 -4709.8189 -4549.7696 LINE MINIMIZER BRACKET: DX 0.000623425 0.00124685 DU -4.53315 25.7103 DUDX -16614.5 1847.71 39188.4 PRESSURE: 922 -4798.77 -164.503 -94.7617 -164.503 -4785.61 75.6397 -94.7617 75.6397 -4451.83 GPRESSURE: 922 -4677.13 -176.621 -96.3882 -169.943 -4676.76 79.4376 -90.0745 84.2994 -4331.08 ENERGY: 922 2506.5363 3596.8367 5681.3048 12.2074 -88057.6524 1465.3831 0.0000 0.0000 0.0000 -74795.3841 0.0000 -74795.3841 -74795.3841 0.0000 -4678.7360 -4561.6527 329585.6008 -4678.7360 -4561.6527 LINE MINIMIZER BRACKET: DX 0.000560266 6.31593e-05 DU -4.57166 0.038514 DUDX -16614.5 -26.8706 1847.71 LINE MINIMIZER REDUCING GRADIENT FROM 41799.2 TO 41.7992 PRESSURE: 923 -4704.96 -167.399 -92.9285 -167.399 -4705.58 78.0249 -92.9285 78.0249 -4381.43 GPRESSURE: 923 -4666.05 -177.396 -97.6688 -170.81 -4671.61 79.4494 -88.5342 84.2044 -4336.33 ENERGY: 923 2482.1742 3593.2957 5679.9481 11.9687 -88058.9316 1479.7809 0.0000 0.0000 0.0000 -74811.7640 0.0000 -74811.7640 -74811.7640 0.0000 -4597.3235 -4557.9972 329585.6008 -4597.3235 -4557.9972 PRESSURE: 924 -4621.92 -170.025 -91.2621 -170.025 -4636.49 79.9071 -91.2621 79.9071 -4321.96 GPRESSURE: 924 -4654.74 -178.138 -98.9766 -171.631 -4666.78 78.9393 -87.0112 83.5813 -4342.17 ENERGY: 924 2467.4297 3592.5026 5678.7866 11.9903 -88060.5994 1495.8683 0.0000 0.0000 0.0000 -74814.0220 0.0000 -74814.0220 -74814.0220 0.0000 -4526.7899 -4554.5660 329585.6008 -4526.7899 -4554.5660 PRESSURE: 925 -4489.11 -173.872 -89.0046 -173.872 -4531.03 82.2806 -89.0046 82.2806 -4235.27 GPRESSURE: 925 -4632.19 -178.87 -102.237 -172.551 -4658.07 76.4843 -84.614 80.9561 -4355.12 ENERGY: 925 2466.7724 3599.1613 5677.0059 12.8263 -88065.4265 1533.4036 0.0000 0.0000 0.0000 -74776.2570 0.0000 -74776.2570 -74776.2570 0.0000 -4418.4725 -4548.4610 329585.6008 -4418.4725 -4548.4610 LINE MINIMIZER BRACKET: DX 0.000562231 0.00112446 DU -2.25797 37.765 DUDX -16715.5 8407.31 59138.8 PRESSURE: 926 -4648.79 -169.199 -91.8682 -169.199 -4658.61 79.2916 -91.8682 79.2916 -4340.91 GPRESSURE: 926 -4658.57 -177.925 -98.5886 -171.39 -4668.34 79.1305 -87.5827 83.8153 -4340.18 ENERGY: 926 2471.3440 3592.4634 5679.1584 11.9537 -88059.9859 1490.2316 0.0000 0.0000 0.0000 -74814.8349 0.0000 -74814.8349 -74814.8349 0.0000 -4549.4355 -4555.6979 329585.6008 -4549.4355 -4555.6979 LINE MINIMIZER BRACKET: DX 0.000371991 0.00019024 DU -3.07088 0.812915 DUDX -16715.5 -103.086 8407.31 PRESSURE: 927 -4646.05 -169.28 -91.812 -169.28 -4656.33 79.3416 -91.812 79.3416 -4338.99 GPRESSURE: 927 -4658.19 -177.942 -98.6322 -171.412 -4668.17 79.1 -87.5296 83.7809 -4340.41 ENERGY: 927 2470.9031 3592.4532 5679.1202 11.9560 -88060.0523 1490.7863 0.0000 0.0000 0.0000 -74814.8335 0.0000 -74814.8335 -74814.8335 0.0000 -4547.1234 -4555.5915 329585.6008 -4547.1234 -4555.5915 LINE MINIMIZER BRACKET: DX 0.000371991 1.9024e-05 DU -3.07088 0.00139323 DUDX -16715.5 -103.086 747.644 PRESSURE: 928 -4648 -169.231 -91.856 -169.231 -4657.93 79.3101 -91.856 79.3101 -4340.35 GPRESSURE: 928 -4658.47 -177.937 -98.6059 -171.405 -4668.28 79.1255 -87.5713 83.809 -4340.25 ENERGY: 928 2471.2140 3592.4601 5679.1472 11.9543 -88060.0065 1490.3935 0.0000 0.0000 0.0000 -74814.8374 0.0000 -74814.8374 -74814.8374 0.0000 -4548.7597 -4555.6687 329585.6008 -4548.7597 -4555.6687 LINE MINIMIZER BRACKET: DX 5.56118e-06 1.34628e-05 DU -0.00247388 0.00386711 DUDX -103.086 145.645 747.644 PRESSURE: 929 -4648.09 -169.226 -91.8579 -169.226 -4658.01 79.3102 -91.8579 79.3102 -4340.42 GPRESSURE: 929 -4658.48 -177.936 -98.6041 -171.402 -4668.29 79.1287 -87.573 83.812 -4340.24 ENERGY: 929 2471.2299 3592.4605 5679.1486 11.9542 -88060.0021 1490.3736 0.0000 0.0000 0.0000 -74814.8352 0.0000 -74814.8352 -74814.8352 0.0000 -4548.8408 -4555.6702 329585.6008 -4548.8408 -4555.6702 LINE MINIMIZER BRACKET: DX 6.85834e-07 1.34628e-05 DU -0.00211088 0.00386711 DUDX 114.949 145.645 747.644 PRESSURE: 930 -4648 -169.231 -91.856 -169.231 -4657.93 79.3101 -91.856 79.3101 -4340.35 GPRESSURE: 930 -4658.47 -177.937 -98.6059 -171.405 -4668.28 79.1255 -87.5713 83.809 -4340.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2471.2140 3592.4601 5679.1472 11.9543 -88060.0065 1490.3935 0.0000 0.0000 0.0000 -74814.8374 0.0000 -74814.8374 -74814.8374 0.0000 -4548.7597 -4555.6687 329585.6008 -4548.7597 -4555.6687 LINE MINIMIZER REDUCING GRADIENT FROM 34608.9 TO 34.6089 PRESSURE: 931 -4604.65 -168.063 -94.7051 -168.063 -4623.64 81.0219 -94.7051 81.0219 -4280.09 GPRESSURE: 931 -4650.51 -176.166 -101.336 -168.182 -4661.61 80.42 -88.6318 82.8158 -4316.5 ENERGY: 931 2461.6638 3591.2123 5677.9078 11.5734 -88075.0009 1502.5768 0.0000 0.0000 0.0000 -74830.0667 0.0000 -74830.0667 -74830.0667 0.0000 -4502.7933 -4542.8729 329585.6008 -4502.7933 -4542.8729 PRESSURE: 932 -4570.35 -166.424 -97.72 -166.424 -4598.17 82.5964 -97.72 82.5964 -4229.39 GPRESSURE: 932 -4642.26 -174.207 -104.034 -164.74 -4654.76 81.5435 -89.6628 81.6405 -4293.47 ENERGY: 932 2459.8585 3592.7969 5676.8119 11.3966 -88090.2588 1516.1632 0.0000 0.0000 0.0000 -74833.2316 0.0000 -74833.2316 -74833.2316 0.0000 -4465.9695 -4530.1622 329585.6008 -4465.9695 -4530.1622 PRESSURE: 933 -4529.55 -162.471 -103.788 -162.471 -4574 85.5633 -103.788 85.5633 -4155.93 GPRESSURE: 933 -4625.37 -170.449 -108.913 -157.939 -4640.92 83.5439 -91.2304 78.985 -4248.78 ENERGY: 933 2479.5304 3604.4600 5675.0776 11.6130 -88121.7853 1547.7554 0.0000 0.0000 0.0000 -74803.3491 0.0000 -74803.3491 -74803.3491 0.0000 -4419.8264 -4505.0249 329585.6008 -4419.8264 -4505.0249 LINE MINIMIZER BRACKET: DX 0.000611949 0.0012239 DU -3.16487 29.8826 DUDX -15024 4610.43 44279.2 PRESSURE: 934 -4577.61 -166.783 -97.0064 -166.783 -4603.31 82.2598 -97.0064 82.2598 -4240.47 GPRESSURE: 934 -4644.23 -174.618 -103.414 -165.5 -4656.3 81.3174 -89.4364 81.9535 -4298.83 ENERGY: 934 2459.5867 3592.1685 5677.0569 11.4204 -88086.6130 1512.8326 0.0000 0.0000 0.0000 -74833.5479 0.0000 -74833.5479 -74833.5479 0.0000 -4473.7948 -4533.1185 329585.6008 -4473.7948 -4533.1185 LINE MINIMIZER BRACKET: DX 0.000467741 0.000144208 DU -3.48111 0.316237 DUDX -15024 -24.2618 4610.43 LINE MINIMIZER REDUCING GRADIENT FROM 33317.5 TO 33.3175 PRESSURE: 935 -4627.15 -161.401 -101.07 -161.401 -4656.36 86.7121 -101.07 86.7121 -4312.32 GPRESSURE: 935 -4636.97 -168.803 -106.24 -160.941 -4655.82 88.1479 -93.0837 88.0512 -4316.31 ENERGY: 935 2473.5092 3600.0253 5675.8528 11.3549 -88134.4857 1525.5525 0.0000 0.0000 0.0000 -74848.1911 0.0000 -74848.1911 -74848.1911 0.0000 -4531.9443 -4536.3658 329585.6008 -4531.9443 -4536.3658 PRESSURE: 936 -4685.97 -155.682 -105.165 -155.682 -4717.79 91.4913 -105.165 91.4913 -4393.38 GPRESSURE: 936 -4629.93 -162.904 -108.864 -156.301 -4655.2 95.2719 -96.5579 94.4929 -4334.54 ENERGY: 936 2495.0962 3610.6465 5674.7985 11.5211 -88182.7063 1539.6114 0.0000 0.0000 0.0000 -74851.0326 0.0000 -74851.0326 -74851.0326 0.0000 -4599.0486 -4539.8900 329585.6008 -4599.0486 -4539.8900 PRESSURE: 937 -4831.1 -143.365 -113.224 -143.365 -4865.29 101.055 -113.224 101.055 -4582.49 GPRESSURE: 937 -4615.99 -150.981 -113.292 -146.877 -4653.19 109.475 -102.733 107.481 -4372.53 ENERGY: 937 2561.6833 3640.1844 5673.1434 12.5759 -88279.8903 1571.9345 0.0000 0.0000 0.0000 -74820.3689 0.0000 -74820.3689 -74820.3689 0.0000 -4759.6269 -4547.2364 329585.6008 -4759.6269 -4547.2364 LINE MINIMIZER BRACKET: DX 0.000615593 0.00123119 DU -2.84145 30.6637 DUDX -14197.5 5139.97 44698.5 PRESSURE: 938 -4669.63 -157.235 -104.048 -157.235 -4700.77 90.2227 -104.048 90.2227 -4371.15 GPRESSURE: 938 -4631.82 -164.481 -108.155 -157.542 -4655.35 93.3906 -95.6252 92.7858 -4329.68 ENERGY: 938 2488.6609 3607.5803 5675.0616 11.4544 -88169.9812 1535.7754 0.0000 0.0000 0.0000 -74851.4484 0.0000 -74851.4484 -74851.4484 0.0000 -4580.5176 -4538.9489 329585.6008 -4580.5176 -4538.9489 LINE MINIMIZER BRACKET: DX 0.000453426 0.000162168 DU -3.25733 0.415881 DUDX -14197.5 22.7021 5139.97 LINE MINIMIZER REDUCING GRADIENT FROM 34037.5 TO 34.0375 PRESSURE: 939 -4707.43 -164.394 -102.001 -164.394 -4721.61 94.3522 -102.001 94.3522 -4385.33 GPRESSURE: 939 -4635.77 -170.424 -105.85 -165.327 -4649.31 96.7755 -93.3665 96.3803 -4321.8 ENERGY: 939 2497.2486 3611.9896 5673.9007 11.6088 -88208.9066 1548.1625 0.0000 0.0000 0.0000 -74865.9964 0.0000 -74865.9964 -74865.9964 0.0000 -4604.7908 -4535.6285 329585.6008 -4604.7908 -4535.6285 PRESSURE: 940 -4754.67 -171.187 -100.145 -171.187 -4751.5 98.1563 -100.145 98.1563 -4408.6 GPRESSURE: 940 -4639.82 -176.229 -103.476 -172.955 -4643.56 99.8278 -91.0334 99.6546 -4314.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2513.5587 3618.9340 5672.8917 11.9282 -88248.1774 1561.9216 0.0000 0.0000 0.0000 -74868.9433 0.0000 -74868.9433 -74868.9433 0.0000 -4638.2551 -4532.5531 329585.6008 -4638.2551 -4532.5531 PRESSURE: 941 -4877.36 -183.667 -96.8863 -183.667 -4837.75 104.787 -96.8863 104.787 -4482.48 GPRESSURE: 941 -4647.98 -187.327 -98.3971 -187.635 -4632.4 104.897 -86.0234 105.269 -4300.33 ENERGY: 941 2569.4871 3640.4442 5671.3312 13.0441 -88327.6844 1593.7321 0.0000 0.0000 0.0000 -74839.6458 0.0000 -74839.6458 -74839.6458 0.0000 -4732.5301 -4526.9003 329585.6008 -4732.5301 -4526.9003 LINE MINIMIZER BRACKET: DX 0.000601477 0.00120295 DU -2.94692 29.2975 DUDX -14681.9 4759.27 44152.9 PRESSURE: 942 -4742.19 -169.555 -100.613 -169.555 -4743.37 97.2826 -100.613 97.2826 -4401.95 GPRESSURE: 942 -4638.85 -174.817 -104.097 -171.1 -4645.02 99.138 -91.6497 98.908 -4316.02 ENERGY: 942 2508.8224 3616.9876 5673.1262 11.8344 -88238.4781 1558.4022 0.0000 0.0000 0.0000 -74869.3053 0.0000 -74869.3053 -74869.3053 0.0000 -4629.1686 -4533.2995 329585.6008 -4629.1686 -4533.2995 LINE MINIMIZER BRACKET: DX 0.00045329 0.000148186 DU -3.30896 0.362033 DUDX -14681.9 -42.5742 4759.27 PRESSURE: 943 -4743.43 -169.725 -100.559 -169.725 -4744.16 97.3779 -100.559 97.3779 -4402.61 GPRESSURE: 943 -4638.96 -174.964 -104.028 -171.292 -4644.88 99.215 -91.5796 98.9903 -4315.87 ENERGY: 943 2509.2749 3617.1753 5673.1023 11.8433 -88239.4587 1558.7503 0.0000 0.0000 0.0000 -74869.3126 0.0000 -74869.3126 -74869.3126 0.0000 -4630.0659 -4533.2373 329585.6008 -4630.0659 -4533.2373 LINE MINIMIZER BRACKET: DX 1.48186e-05 0.000133368 DU -0.00725624 0.36929 DUDX -42.5742 437.039 4759.27 PRESSURE: 944 -4743.14 -169.673 -100.572 -169.673 -4743.98 97.3522 -100.572 97.3522 -4402.45 GPRESSURE: 944 -4638.95 -174.918 -104.044 -171.235 -4644.92 99.1938 -91.5963 98.9672 -4315.91 ENERGY: 944 2509.1678 3617.1309 5673.1080 11.8412 -88239.2318 1558.6681 0.0000 0.0000 0.0000 -74869.3158 0.0000 -74869.3158 -74869.3158 0.0000 -4629.8588 -4533.2568 329585.6008 -4629.8588 -4533.2568 LINE MINIMIZER BRACKET: DX 1.13244e-05 3.49426e-06 DU -0.0104717 0.00321541 DUDX -42.5742 323.923 437.039 PRESSURE: 945 -4743.03 -169.658 -100.572 -169.658 -4743.9 97.3453 -100.572 97.3453 -4402.39 GPRESSURE: 945 -4638.94 -174.905 -104.046 -171.217 -4644.93 99.1889 -91.5983 98.9616 -4315.92 ENERGY: 945 2509.1228 3617.1123 5673.1103 11.8403 -88239.1344 1558.6336 0.0000 0.0000 0.0000 -74869.3150 0.0000 -74869.3150 -74869.3150 0.0000 -4629.7695 -4533.2625 329585.6008 -4629.7695 -4533.2625 LINE MINIMIZER BRACKET: DX 1.46891e-06 3.49426e-06 DU -0.000773913 0.00321541 DUDX 276.323 323.923 437.039 PRESSURE: 946 -4743.14 -169.673 -100.572 -169.673 -4743.98 97.3522 -100.572 97.3522 -4402.45 GPRESSURE: 946 -4638.95 -174.918 -104.044 -171.235 -4644.92 99.1938 -91.5963 98.9672 -4315.91 ENERGY: 946 2509.1678 3617.1309 5673.1080 11.8412 -88239.2318 1558.6681 0.0000 0.0000 0.0000 -74869.3158 0.0000 -74869.3158 -74869.3158 0.0000 -4629.8588 -4533.2568 329585.6008 -4629.8588 -4533.2568 LINE MINIMIZER REDUCING GRADIENT FROM 34688.7 TO 34.6887 PRESSURE: 947 -4685.94 -169.43 -102.835 -169.43 -4684.12 95.3534 -102.835 95.3534 -4323.62 GPRESSURE: 947 -4632.13 -177.289 -106.478 -171.184 -4637.49 93.463 -92.3352 93.5285 -4290.42 ENERGY: 947 2492.3382 3611.2976 5672.0920 12.0575 -88241.9879 1569.7403 0.0000 0.0000 0.0000 -74884.4623 0.0000 -74884.4623 -74884.4623 0.0000 -4564.5613 -4520.0125 329585.6008 -4564.5613 -4520.0125 PRESSURE: 948 -4638.3 -168.897 -105.298 -168.897 -4633.45 93.2883 -105.298 93.2883 -4253.71 GPRESSURE: 948 -4625.4 -179.527 -108.901 -170.99 -4629.98 87.6813 -93.0635 88.0678 -4264.72 ENERGY: 948 2481.9169 3608.1174 5671.1878 12.4783 -88245.0058 1582.2217 0.0000 0.0000 0.0000 -74889.0838 0.0000 -74889.0838 -74889.0838 0.0000 -4508.4864 -4506.7018 329585.6008 -4508.4864 -4506.7018 PRESSURE: 949 -4571.14 -167.18 -111.053 -167.18 -4559.95 89.1024 -111.053 89.1024 -4140.9 GPRESSURE: 949 -4611.52 -183.707 -113.884 -170.3 -4615.1 76.2004 -94.7504 77.2805 -4212.97 ENERGY: 949 2480.2071 3609.7591 5669.7303 13.9419 -88251.9808 1611.6034 0.0000 0.0000 0.0000 -74866.7390 0.0000 -74866.7390 -74866.7390 0.0000 -4423.9964 -4479.8668 329585.6008 -4423.9964 -4479.8668 LINE MINIMIZER BRACKET: DX 0.000587446 0.00117489 DU -4.62149 22.3449 DUDX -16817.3 1067.49 37169.7 PRESSURE: 950 -4642.61 -168.974 -105.052 -168.974 -4638.08 93.4786 -105.052 93.4786 -4260.28 GPRESSURE: 950 -4626.05 -179.322 -108.667 -171.026 -4630.71 88.2438 -92.9986 88.5976 -4267.28 TIMING: 950 CPU: 10.0872, 0.0097992/step Wall: 10.0872, 0.00979922/step, 0.00830212 hours remaining, 3628.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 2482.6718 3608.3157 5671.2731 12.4269 -88244.6718 1580.9089 0.0000 0.0000 0.0000 -74889.0754 0.0000 -74889.0754 -74889.0754 0.0000 -4513.6561 -4508.0137 329585.6008 -4513.6561 -4508.0137 LINE MINIMIZER BRACKET: DX 5.87446e-05 0.00117489 DU -0.00838818 22.3449 DUDX -723.243 1067.49 37169.7 PRESSURE: 951 -4640.18 -168.943 -105.189 -168.943 -4635.5 93.3632 -105.189 93.3632 -4256.6 GPRESSURE: 951 -4625.67 -179.447 -108.798 -171.018 -4630.32 87.921 -93.0367 88.2928 -4265.85 ENERGY: 951 2482.2420 3608.2016 5671.2252 12.4554 -88244.8605 1581.6409 0.0000 0.0000 0.0000 -74889.0954 0.0000 -74889.0954 -74889.0954 0.0000 -4510.7577 -4507.2829 329585.6008 -4510.7577 -4507.2829 LINE MINIMIZER BRACKET: DX 3.28377e-05 2.59069e-05 DU -0.0199831 0.0115949 DUDX -723.243 277.819 1067.49 PRESSURE: 952 -4640.55 -168.954 -105.166 -168.954 -4635.89 93.3896 -105.166 93.3896 -4257.18 GPRESSURE: 952 -4625.73 -179.434 -108.776 -171.026 -4630.37 87.9793 -93.0288 88.35 -4266.09 ENERGY: 952 2482.3080 3608.2189 5671.2327 12.4509 -88244.8290 1581.5259 0.0000 0.0000 0.0000 -74889.0926 0.0000 -74889.0926 -74889.0926 0.0000 -4511.2078 -4507.3956 329585.6008 -4511.2078 -4507.3956 LINE MINIMIZER BRACKET: DX 5.1463e-06 2.59069e-05 DU -0.00281831 0.0115949 DUDX 120.962 277.819 1067.49 PRESSURE: 953 -4640.18 -168.943 -105.189 -168.943 -4635.5 93.3632 -105.189 93.3632 -4256.6 GPRESSURE: 953 -4625.67 -179.447 -108.798 -171.018 -4630.32 87.921 -93.0367 88.2928 -4265.85 ENERGY: 953 2482.2420 3608.2016 5671.2252 12.4554 -88244.8605 1581.6409 0.0000 0.0000 0.0000 -74889.0954 0.0000 -74889.0954 -74889.0954 0.0000 -4510.7577 -4507.2829 329585.6008 -4510.7577 -4507.2829 LINE MINIMIZER REDUCING GRADIENT FROM 31478.2 TO 31.4782 PRESSURE: 954 -4593.78 -165.57 -105.891 -165.57 -4595.34 89.4155 -105.891 89.4155 -4232.09 GPRESSURE: 954 -4612.07 -177.888 -108.121 -167.472 -4624.73 83.1561 -92.536 85.5513 -4268.69 ENERGY: 954 2469.8378 3603.5521 5670.4794 12.6929 -88250.1810 1591.5306 0.0000 0.0000 0.0000 -74902.0883 0.0000 -74902.0883 -74902.0883 0.0000 -4473.7364 -4501.8314 329585.6008 -4473.7364 -4501.8314 PRESSURE: 955 -4556.13 -162.057 -106.787 -162.057 -4563.82 85.3985 -106.787 85.3985 -4216.75 GPRESSURE: 955 -4598.72 -176.333 -107.488 -163.935 -4619.43 78.3652 -92.0888 82.7742 -4272.34 ENERGY: 955 2465.9353 3601.5603 5669.8686 13.1205 -88255.8178 1602.7109 0.0000 0.0000 0.0000 -74902.6220 0.0000 -74902.6220 -74902.6220 0.0000 -4445.5678 -4496.8287 329585.6008 -4445.5678 -4496.8287 PRESSURE: 956 -4506.53 -154.49 -109.263 -154.49 -4526.95 77.5593 -109.263 77.5593 -4212.82 GPRESSURE: 956 -4572.08 -172.959 -106.419 -156.633 -4610.01 69.1773 -91.433 77.5483 -4281.23 ENERGY: 956 2483.7703 3605.5997 5669.0493 14.5909 -88267.8676 1629.1148 0.0000 0.0000 0.0000 -74865.7426 0.0000 -74865.7426 -74865.7426 0.0000 -4415.4316 -4487.7729 329585.6008 -4415.4316 -4487.7729 LINE MINIMIZER BRACKET: DX 0.000610719 0.00122144 DU -0.533729 36.8795 DUDX -11056.4 9485.52 51140.8 PRESSURE: 957 -4572.43 -163.705 -106.298 -163.705 -4577.26 87.2827 -106.298 87.2827 -4222.77 GPRESSURE: 957 -4604.95 -177.07 -107.721 -165.574 -4621.91 80.5957 -92.2316 84.0817 -4270.7 ENERGY: 957 2466.6656 3602.1416 5670.1315 12.9005 -88253.2979 1597.4297 0.0000 0.0000 0.0000 -74904.0291 0.0000 -74904.0291 -74904.0291 0.0000 -4457.4850 -4499.1847 329585.6008 -4457.4850 -4499.1847 LINE MINIMIZER BRACKET: DX 0.00033112 0.000279599 DU -1.9408 1.40707 DUDX -11056.4 62.8289 9485.52 PRESSURE: 958 -4574.48 -163.903 -106.259 -163.903 -4578.94 87.5147 -106.259 87.5147 -4223.58 GPRESSURE: 958 -4605.7 -177.162 -107.762 -165.775 -4622.18 80.8675 -92.2654 84.2452 -4270.48 ENERGY: 958 2466.8703 3602.2474 5670.1645 12.8771 -88252.9889 1596.8225 0.0000 0.0000 0.0000 -74904.0070 0.0000 -74904.0070 -74904.0070 0.0000 -4459.0013 -4499.4529 329585.6008 -4459.0013 -4499.4529 LINE MINIMIZER BRACKET: DX 3.3112e-05 0.000279599 DU -0.0220808 1.40707 DUDX -1051 62.8289 9485.52 PRESSURE: 959 -4572.63 -163.718 -106.296 -163.718 -4577.42 87.3062 -106.296 87.3062 -4222.85 GPRESSURE: 959 -4605.02 -177.073 -107.727 -165.588 -4621.93 80.6233 -92.2366 84.0983 -4270.68 ENERGY: 959 2466.6849 3602.1518 5670.1348 12.8981 -88253.2662 1597.3688 0.0000 0.0000 0.0000 -74904.0278 0.0000 -74904.0278 -74904.0278 0.0000 -4457.6346 -4499.2106 329585.6008 -4457.6346 -4499.2106 LINE MINIMIZER BRACKET: DX 3.3112e-06 0.000279599 DU -0.00131748 1.40707 DUDX -48.5263 62.8289 9485.52 PRESSURE: 960 -4572.45 -163.707 -106.299 -163.707 -4577.28 87.2854 -106.299 87.2854 -4222.78 GPRESSURE: 960 -4604.96 -177.071 -107.722 -165.576 -4621.91 80.5989 -92.2328 84.0835 -4270.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2466.6675 3602.1426 5670.1318 12.9002 -88253.2946 1597.4236 0.0000 0.0000 0.0000 -74904.0289 0.0000 -74904.0289 -74904.0289 0.0000 -4457.4998 -4499.1871 329585.6008 -4457.4998 -4499.1871 LINE MINIMIZER BRACKET: DX 3.3112e-07 0.000279599 DU -0.000237276 1.40707 DUDX 51.6723 62.8289 9485.52 PRESSURE: 961 -4572.43 -163.705 -106.298 -163.705 -4577.26 87.2827 -106.298 87.2827 -4222.77 GPRESSURE: 961 -4604.95 -177.07 -107.721 -165.574 -4621.91 80.5957 -92.2316 84.0817 -4270.7 ENERGY: 961 2466.6656 3602.1416 5670.1315 12.9005 -88253.2979 1597.4297 0.0000 0.0000 0.0000 -74904.0291 0.0000 -74904.0291 -74904.0291 0.0000 -4457.4850 -4499.1847 329585.6008 -4457.4850 -4499.1847 LINE MINIMIZER REDUCING GRADIENT FROM 35128.4 TO 35.1284 PRESSURE: 962 -4594.6 -166.771 -102.658 -166.771 -4586.08 84.1078 -102.658 84.1078 -4223.32 GPRESSURE: 962 -4601.4 -176.898 -101.624 -166.666 -4607.34 77.9719 -87.2571 84.7692 -4247.66 ENERGY: 962 2474.1545 3601.1785 5669.3308 12.8694 -88284.0670 1607.9274 0.0000 0.0000 0.0000 -74918.6063 0.0000 -74918.6063 -74918.6063 0.0000 -4468.0009 -4485.4656 329585.6008 -4468.0009 -4485.4656 PRESSURE: 963 -4626.48 -170.008 -99.168 -170.008 -4604.6 80.9422 -99.168 80.9422 -4233.1 GPRESSURE: 963 -4598 -176.972 -95.4802 -168.015 -4593.22 75.4377 -82.2224 85.5104 -4224.67 ENERGY: 963 2488.7583 3602.6849 5668.6746 13.0173 -88315.2486 1619.8535 0.0000 0.0000 0.0000 -74922.2599 0.0000 -74922.2599 -74922.2599 0.0000 -4488.0611 -4471.9631 329585.6008 -4488.0611 -4471.9631 PRESSURE: 964 -4718.44 -176.427 -92.5166 -176.427 -4670.03 74.3015 -92.5166 74.3015 -4279.75 GPRESSURE: 964 -4590.67 -177.186 -82.9617 -170.794 -4565.65 70.3022 -71.9104 86.8633 -4178.15 ENERGY: 964 2539.5399 3613.1207 5667.7946 13.8381 -88378.3563 1648.1840 0.0000 0.0000 0.0000 -74895.8791 0.0000 -74895.8791 -74895.8791 0.0000 -4556.0726 -4444.8254 329585.6008 -4556.0726 -4444.8254 LINE MINIMIZER BRACKET: DX 0.000572988 0.00114598 DU -3.65363 26.3809 DUDX -15936.5 3386.17 42706 PRESSURE: 965 -4620.26 -169.454 -99.7859 -169.454 -4600.73 81.4737 -99.7859 81.4737 -4230.73 GPRESSURE: 965 -4598.58 -176.962 -96.5718 -167.781 -4595.67 75.8541 -83.1215 85.3582 -4228.64 ENERGY: 965 2485.7139 3602.2466 5668.7780 12.9789 -88309.8163 1617.6809 0.0000 0.0000 0.0000 -74922.4178 0.0000 -74922.4178 -74922.4178 0.0000 -4483.9055 -4474.2967 329585.6008 -4483.9055 -4474.2967 LINE MINIMIZER BRACKET: DX 0.000473618 9.93707e-05 DU -3.81154 0.157906 DUDX -15936.5 22.5324 3386.17 LINE MINIMIZER REDUCING GRADIENT FROM 30652.3 TO 30.6523 PRESSURE: 966 -4651.63 -168.661 -101.357 -168.661 -4643.24 83.4498 -101.357 83.4498 -4256.78 GPRESSURE: 966 -4597.37 -170.771 -100.552 -163.064 -4602.15 76.6139 -87.6759 89.3993 -4216.09 ENERGY: 966 2498.1528 3601.9752 5667.8897 12.6495 -88346.1963 1629.1421 0.0000 0.0000 0.0000 -74936.3870 0.0000 -74936.3870 -74936.3870 0.0000 -4517.2151 -4471.8684 329585.6008 -4517.2151 -4471.8684 PRESSURE: 967 -4691.22 -167.931 -103.1 -167.931 -4693.95 85.3384 -103.1 85.3384 -4290.75 GPRESSURE: 967 -4596.06 -164.681 -104.428 -158.422 -4608.62 77.3734 -92.1483 93.439 -4203.23 ENERGY: 967 2516.4813 3604.0025 5667.1275 12.4256 -88382.8034 1641.8837 0.0000 0.0000 0.0000 -74940.8829 0.0000 -74940.8829 -74940.8829 0.0000 -4558.6389 -4469.3018 329585.6008 -4558.6389 -4469.3018 PRESSURE: 968 -4794.93 -166.581 -107.308 -166.581 -4819.72 89.2085 -107.308 89.2085 -4383.32 GPRESSURE: 968 -4592.86 -152.586 -112.066 -149.216 -4621.31 79.321 -101.073 101.954 -4177.39 ENERGY: 968 2571.0313 3614.9758 5665.9789 12.2940 -88456.9785 1671.4081 0.0000 0.0000 0.0000 -74921.2903 0.0000 -74921.2903 -74921.2903 0.0000 -4665.9890 -4463.8534 329585.6008 -4665.9890 -4463.8534 LINE MINIMIZER BRACKET: DX 0.000608311 0.00121662 DU -4.4959 19.5926 DUDX -15248.5 294.36 32009.6 PRESSURE: 969 -4686.9 -168.024 -102.917 -168.024 -4688.48 85.1599 -102.917 85.1599 -4286.97 GPRESSURE: 969 -4596.21 -165.309 -104.044 -158.905 -4607.94 77.3011 -91.7012 93.0388 -4204.5 ENERGY: 969 2514.3822 3603.6961 5667.1980 12.4433 -88379.1192 1640.5506 0.0000 0.0000 0.0000 -74940.8490 0.0000 -74940.8490 -74940.8490 0.0000 -4554.1169 -4469.5510 329585.6008 -4554.1169 -4469.5510 LINE MINIMIZER BRACKET: DX 6.08311e-05 0.00121662 DU -0.0338716 19.5926 DUDX -1267.5 294.36 32009.6 PRESSURE: 970 -4690.46 -167.94 -103.074 -167.94 -4692.99 85.3149 -103.074 85.3149 -4290.09 GPRESSURE: 970 -4596.07 -164.782 -104.367 -158.499 -4608.5 77.3675 -92.0761 93.377 -4203.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2516.1141 3603.9478 5667.1396 12.4286 -88382.1637 1641.6522 0.0000 0.0000 0.0000 -74940.8814 0.0000 -74940.8814 -74940.8814 0.0000 -4557.8482 -4469.3424 329585.6008 -4557.8482 -4469.3424 LINE MINIMIZER BRACKET: DX 1.05186e-05 0.00121662 DU -0.00151525 19.5926 DUDX 24.2036 294.36 32009.6 PRESSURE: 971 -4691.22 -167.931 -103.1 -167.931 -4693.95 85.3384 -103.1 85.3384 -4290.75 GPRESSURE: 971 -4596.06 -164.681 -104.428 -158.422 -4608.62 77.3734 -92.1483 93.439 -4203.23 ENERGY: 971 2516.4813 3604.0025 5667.1275 12.4256 -88382.8034 1641.8837 0.0000 0.0000 0.0000 -74940.8829 0.0000 -74940.8829 -74940.8829 0.0000 -4558.6389 -4469.3018 329585.6008 -4558.6389 -4469.3018 LINE MINIMIZER REDUCING GRADIENT FROM 30534.9 TO 30.5349 PRESSURE: 972 -4652.04 -167.896 -102.531 -167.896 -4659.75 87.3901 -102.531 87.3901 -4279 GPRESSURE: 972 -4588.96 -162.066 -107.271 -157.383 -4599.65 79.8718 -96.4015 97.0318 -4206.72 ENERGY: 972 2506.9727 3600.6018 5666.1744 11.8942 -88391.6762 1652.3721 0.0000 0.0000 0.0000 -74953.6609 0.0000 -74953.6609 -74953.6609 0.0000 -4530.2635 -4465.1111 329585.6008 -4530.2635 -4465.1111 PRESSURE: 973 -4621.12 -168.326 -101.89 -168.326 -4633.8 89.3376 -101.89 89.3376 -4275.59 GPRESSURE: 973 -4581.8 -159.885 -109.895 -156.759 -4590.92 82.3018 -100.475 100.594 -4210.36 ENERGY: 973 2504.7878 3599.6222 5665.3725 11.5487 -88400.7623 1664.1644 0.0000 0.0000 0.0000 -74955.2667 0.0000 -74955.2667 -74955.2667 0.0000 -4510.1707 -4461.0262 329585.6008 -4510.1707 -4461.0262 PRESSURE: 974 -4584.31 -170.271 -99.9645 -170.271 -4607.15 92.7452 -99.9645 92.7452 -4293.95 GPRESSURE: 974 -4567.37 -156.439 -114.086 -156.377 -4574.77 86.867 -107.66 107.467 -4218.16 ENERGY: 974 2522.4692 3604.9810 5664.2437 11.4467 -88420.0130 1691.8915 0.0000 0.0000 0.0000 -74924.9809 0.0000 -74924.9809 -74924.9809 0.0000 -4495.1362 -4453.4351 329585.6008 -4495.1362 -4453.4351 LINE MINIMIZER BRACKET: DX 0.000598659 0.00119732 DU -1.60586 30.2859 DUDX -12059.2 6541.55 44368.2 PRESSURE: 975 -4631.07 -168.12 -102.136 -168.12 -4642.03 88.6536 -102.136 88.6536 -4275.81 GPRESSURE: 975 -4584.28 -160.612 -109 -156.933 -4593.97 81.4418 -99.0585 99.3317 -4209.01 ENERGY: 975 2504.7241 3599.6917 5665.6392 11.6495 -88397.4757 1659.8305 0.0000 0.0000 0.0000 -74955.9407 0.0000 -74955.9407 -74955.9407 0.0000 -4516.3038 -4462.4168 329585.6008 -4516.3038 -4462.4168 LINE MINIMIZER BRACKET: DX 0.000386378 0.000212282 DU -2.27988 0.674021 DUDX -12059.2 -72.1549 6541.55 PRESSURE: 976 -4630.05 -168.136 -102.13 -168.136 -4641.18 88.7323 -102.13 88.7323 -4275.77 GPRESSURE: 976 -4584.05 -160.534 -109.108 -156.911 -4593.68 81.5387 -99.2194 99.4668 -4209.17 ENERGY: 976 2504.6890 3599.6710 5665.6116 11.6384 -88397.8208 1660.2563 0.0000 0.0000 0.0000 -74955.9546 0.0000 -74955.9546 -74955.9546 0.0000 -4515.6645 -4462.2985 329585.6008 -4515.6645 -4462.2985 LINE MINIMIZER BRACKET: DX 2.12282e-05 0.000191053 DU -0.0139017 0.687923 DUDX -72.1549 588.019 6541.55 PRESSURE: 977 -4630.29 -168.136 -102.126 -168.136 -4641.39 88.7216 -102.126 88.7216 -4275.78 GPRESSURE: 977 -4584.11 -160.556 -109.077 -156.92 -4593.76 81.5237 -99.1766 99.4429 -4209.14 ENERGY: 977 2504.6964 3599.6756 5665.6181 11.6410 -88397.7452 1660.1554 0.0000 0.0000 0.0000 -74955.9586 0.0000 -74955.9586 -74955.9586 0.0000 -4515.8218 -4462.3339 329585.6008 -4515.8218 -4462.3339 LINE MINIMIZER BRACKET: DX 1.62066e-05 5.0216e-06 DU -0.017903 0.0040013 DUDX -72.1549 431.737 588.019 PRESSURE: 978 -4630.41 -168.134 -102.13 -168.134 -4641.48 88.7168 -102.13 88.7168 -4275.78 GPRESSURE: 978 -4584.13 -160.563 -109.068 -156.922 -4593.79 81.5173 -99.1626 99.4325 -4209.12 ENERGY: 978 2504.7000 3599.6777 5665.6211 11.6422 -88397.7080 1660.1097 0.0000 0.0000 0.0000 -74955.9573 0.0000 -74955.9573 -74955.9573 0.0000 -4515.8900 -4462.3465 329585.6008 -4515.8900 -4462.3465 LINE MINIMIZER BRACKET: DX 2.27705e-06 5.0216e-06 DU -0.00130809 0.0040013 DUDX 360.956 431.737 588.019 PRESSURE: 979 -4630.29 -168.136 -102.126 -168.136 -4641.39 88.7217 -102.126 88.7217 -4275.78 GPRESSURE: 979 -4584.11 -160.556 -109.077 -156.92 -4593.76 81.5237 -99.1766 99.4429 -4209.14 ENERGY: 979 2504.6964 3599.6756 5665.6181 11.6410 -88397.7452 1660.1554 0.0000 0.0000 0.0000 -74955.9586 0.0000 -74955.9586 -74955.9586 0.0000 -4515.8218 -4462.3339 329585.6008 -4515.8218 -4462.3339 LINE MINIMIZER REDUCING GRADIENT FROM 33084.3 TO 33.0843 PRESSURE: 980 -4572.28 -173.099 -108.269 -173.099 -4581.3 84.5244 -108.269 84.5244 -4207.94 GPRESSURE: 980 -4576.39 -165.577 -112.687 -164.259 -4578.3 80.2655 -103.009 95.7362 -4186.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2488.0879 3596.2258 5664.5877 11.4034 -88399.5912 1669.8807 0.0000 0.0000 0.0000 -74969.4056 0.0000 -74969.4056 -74969.4056 0.0000 -4453.8428 -4446.9383 329585.6008 -4453.8428 -4446.9383 PRESSURE: 981 -4522.93 -178.125 -114.248 -178.125 -4530.49 80.3751 -114.248 80.3751 -4148.93 GPRESSURE: 981 -4568.43 -170.614 -115.999 -171.62 -4563.29 79.1217 -106.575 92.1448 -4163.05 ENERGY: 981 2478.3498 3595.2828 5663.7686 11.3986 -88401.6922 1681.0382 0.0000 0.0000 0.0000 -74971.8541 0.0000 -74971.8541 -74971.8541 0.0000 -4400.7828 -4431.5919 329585.6008 -4400.7828 -4431.5919 PRESSURE: 982 -4450.23 -188.827 -125.904 -188.827 -4456.58 72.4574 -125.904 72.4574 -4057.14 GPRESSURE: 982 -4551.74 -181.037 -121.862 -186.791 -4534.54 77.3952 -113.1 85.6217 -4116.35 ENERGY: 982 2479.5509 3600.9326 5662.7734 12.0432 -88406.7772 1707.9265 0.0000 0.0000 0.0000 -74943.5505 0.0000 -74943.5505 -74943.5505 0.0000 -4321.3182 -4400.8726 329585.6008 -4321.3182 -4400.8726 LINE MINIMIZER BRACKET: DX 0.000568528 0.00113706 DU -2.44852 28.3037 DUDX -13887.3 5398.95 44522.5 PRESSURE: 983 -4535.8 -176.697 -112.586 -176.697 -4543.71 81.5389 -112.586 81.5389 -4164.49 GPRESSURE: 983 -4570.69 -169.195 -115.093 -169.545 -4567.45 79.4401 -105.593 93.1449 -4169.5 ENERGY: 983 2480.3686 3595.2933 5663.9750 11.3772 -88401.1005 1677.7876 0.0000 0.0000 0.0000 -74972.2988 0.0000 -74972.2988 -74972.2988 0.0000 -4414.6699 -4435.8813 329585.6008 -4414.6699 -4435.8813 LINE MINIMIZER BRACKET: DX 0.000410402 0.000158126 DU -2.89321 0.444695 DUDX -13887.3 22.0544 5398.95 LINE MINIMIZER REDUCING GRADIENT FROM 30840.6 TO 30.8406 PRESSURE: 984 -4540.56 -177.593 -115.83 -177.593 -4561.92 75.4484 -115.83 75.4484 -4177.02 GPRESSURE: 984 -4563.59 -170.786 -115.762 -172.673 -4575.06 77.0336 -105.673 87.3711 -4175.35 ENERGY: 984 2482.5828 3598.3757 5663.0875 11.2443 -88429.7436 1689.0665 0.0000 0.0000 0.0000 -74985.3868 0.0000 -74985.3868 -74985.3868 0.0000 -4426.4977 -4437.9997 329585.6008 -4426.4977 -4437.9997 PRESSURE: 985 -4553.46 -178.53 -119.083 -178.53 -4588.51 69.2816 -119.083 69.2816 -4198.22 GPRESSURE: 985 -4556.22 -172.29 -116.299 -175.78 -4582.79 74.6399 -105.653 81.6517 -4181.49 ENERGY: 985 2491.3131 3603.6567 5662.3192 11.2110 -88458.7748 1701.7076 0.0000 0.0000 0.0000 -74988.5671 0.0000 -74988.5671 -74988.5671 0.0000 -4446.7327 -4440.1671 329585.6008 -4446.7327 -4440.1671 PRESSURE: 986 -4603.57 -180.625 -125.058 -180.625 -4666.67 56.3494 -125.058 56.3494 -4265.14 GPRESSURE: 986 -4540.43 -175.088 -116.414 -181.909 -4598.41 69.5397 -104.754 69.9616 -4192.98 ENERGY: 986 2528.4485 3620.7924 5661.1452 11.4438 -88517.6471 1731.3323 0.0000 0.0000 0.0000 -74964.4850 0.0000 -74964.4850 -74964.4850 0.0000 -4511.7941 -4443.9364 329585.6008 -4511.7941 -4443.9364 LINE MINIMIZER BRACKET: DX 0.000587678 0.00117536 DU -3.18036 24.0821 DUDX -13865.4 3219.47 37969.1 PRESSURE: 987 -4550.44 -178.425 -118.517 -178.425 -4582.84 70.4573 -118.517 70.4573 -4193.53 GPRESSURE: 987 -4557.62 -172.091 -116.252 -175.276 -4581.26 75.1053 -105.707 82.7332 -4180.24 ENERGY: 987 2489.1897 3602.5053 5662.4534 11.2096 -88453.2836 1699.2440 0.0000 0.0000 0.0000 -74988.6815 0.0000 -74988.6815 -74988.6815 0.0000 -4442.2676 -4439.7055 329585.6008 -4442.2676 -4439.7055 LINE MINIMIZER BRACKET: DX 0.000478075 0.000109603 DU -3.29469 0.11433 DUDX -13865.4 21.8511 3219.47 LINE MINIMIZER REDUCING GRADIENT FROM 31412.8 TO 31.4128 PRESSURE: 988 -4583.91 -176.342 -113.481 -176.342 -4618.68 67.5658 -113.481 67.5658 -4240.49 GPRESSURE: 988 -4549.2 -168.772 -113.769 -174.254 -4581.78 72.9365 -104.439 78.8026 -4189.25 ENERGY: 988 2500.4924 3608.5120 5661.6436 11.0467 -88494.1916 1710.7866 0.0000 0.0000 0.0000 -75001.7102 0.0000 -75001.7102 -75001.7102 0.0000 -4481.0288 -4440.0802 329585.6008 -4481.0288 -4440.0802 PRESSURE: 989 -4625.76 -174.055 -108.401 -174.055 -4663.14 64.6223 -108.401 64.6223 -4295.7 GPRESSURE: 989 -4540.52 -165.175 -111.114 -172.967 -4582.46 70.8534 -103.009 74.9578 -4198.06 ENERGY: 989 2518.4370 3616.8730 5660.9771 11.1206 -88535.2170 1723.6416 0.0000 0.0000 0.0000 -75004.1677 0.0000 -75004.1677 -75004.1677 0.0000 -4528.1992 -4440.3490 329585.6008 -4528.1992 -4440.3490 PRESSURE: 990 -4734.57 -169.187 -97.8601 -169.187 -4778.14 58.6004 -97.8601 58.6004 -4431.64 GPRESSURE: 990 -4522.32 -157.397 -105.11 -169.88 -4584.51 66.8853 -99.4962 67.5514 -4215.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2574.4972 3640.6257 5660.0704 11.9902 -88618.0105 1753.4425 0.0000 0.0000 0.0000 -74977.3845 0.0000 -74977.3845 -74977.3845 0.0000 -4648.1165 -4440.9024 329585.6008 -4648.1165 -4440.9024 LINE MINIMIZER BRACKET: DX 0.000575568 0.00115114 DU -2.45756 26.7832 DUDX -13372 4792.4 41723.7 PRESSURE: 991 -4613.88 -174.683 -109.787 -174.683 -4650.58 65.4243 -109.787 65.4243 -4280.25 GPRESSURE: 991 -4542.84 -166.155 -111.872 -173.334 -4582.3 71.4182 -103.44 75.9847 -4195.7 ENERGY: 991 2513.0436 3614.4337 5661.1395 11.0778 -88524.3509 1720.1129 0.0000 0.0000 0.0000 -75004.5434 0.0000 -75004.5434 -75004.5434 0.0000 -4514.9022 -4440.2801 329585.6008 -4514.9022 -4440.2801 LINE MINIMIZER BRACKET: DX 0.000423378 0.00015219 DU -2.83321 0.375652 DUDX -13372 -25.9175 4792.4 LINE MINIMIZER REDUCING GRADIENT FROM 29708.8 TO 29.7088 PRESSURE: 992 -4593.43 -175.29 -114.238 -175.29 -4634.75 67.1681 -114.238 67.1681 -4234.35 GPRESSURE: 992 -4533.6 -164.404 -117.058 -174.63 -4580.65 70.4491 -109.262 73.7818 -4166.16 ENERGY: 992 2509.6039 3615.5849 5660.3000 11.0436 -88542.0509 1728.4647 0.0000 0.0000 0.0000 -75017.0538 0.0000 -75017.0538 -75017.0538 0.0000 -4487.5097 -4426.8038 329585.6008 -4487.5097 -4426.8038 PRESSURE: 993 -4580.78 -175.878 -118.501 -175.878 -4627.18 68.5686 -118.501 68.5686 -4196.83 GPRESSURE: 993 -4523.98 -162.692 -122.02 -175.977 -4579.18 69.2818 -114.886 71.3936 -4137.01 ENERGY: 993 2512.5563 3618.8607 5659.5672 11.1626 -88559.8881 1737.9944 0.0000 0.0000 0.0000 -75019.7469 0.0000 -75019.7469 -75019.7469 0.0000 -4468.2635 -4413.3903 329585.6008 -4468.2635 -4413.3903 PRESSURE: 994 -4579.6 -177.022 -126.538 -177.022 -4637.4 71.2134 -126.538 71.2134 -4146.54 GPRESSURE: 994 -4504.31 -159.362 -131.377 -178.796 -4577.35 67.1912 -125.694 66.8936 -4079.39 ENERGY: 994 2537.6398 3631.7821 5658.4255 11.8345 -88596.3227 1760.7026 0.0000 0.0000 0.0000 -74995.9383 0.0000 -74995.9383 -74995.9383 0.0000 -4454.5150 -4387.0166 329585.6008 -4454.5150 -4387.0166 LINE MINIMIZER BRACKET: DX 0.000586402 0.0011728 DU -2.69309 23.8086 DUDX -13095.1 3521.21 36954.5 PRESSURE: 995 -4582.84 -175.758 -117.6 -175.758 -4628.12 68.2734 -117.6 68.2734 -4204.23 GPRESSURE: 995 -4526.08 -163.064 -120.97 -175.685 -4579.48 69.5289 -113.695 71.9065 -4143.28 ENERGY: 995 2511.3733 3617.9694 5659.7171 11.1241 -88555.9895 1735.8251 0.0000 0.0000 0.0000 -75019.9804 0.0000 -75019.9804 -75019.9804 0.0000 -4471.7296 -4416.2798 329585.6008 -4471.7296 -4416.2798 LINE MINIMIZER BRACKET: DX 0.000459159 0.000127243 DU -2.9266 0.233505 DUDX -13095.1 -86.9536 3521.21 PRESSURE: 996 -4582.63 -175.776 -117.674 -175.776 -4628 68.3139 -117.674 68.3139 -4203.49 GPRESSURE: 996 -4525.88 -163.034 -121.058 -175.719 -4579.45 69.5156 -113.798 71.8667 -4142.67 ENERGY: 996 2511.4781 3618.0541 5659.7019 11.1276 -88556.3868 1736.0395 0.0000 0.0000 0.0000 -75019.9856 0.0000 -75019.9856 -75019.9856 0.0000 -4471.3748 -4415.9997 329585.6008 -4471.3748 -4415.9997 LINE MINIMIZER BRACKET: DX 1.27243e-05 0.000114519 DU -0.00517792 0.238683 DUDX -86.9536 273.753 3521.21 PRESSURE: 997 -4582.68 -175.778 -117.658 -175.778 -4628.03 68.3051 -117.658 68.3051 -4203.63 GPRESSURE: 997 -4525.93 -163.045 -121.04 -175.717 -4579.46 69.517 -113.776 71.8743 -4142.79 ENERGY: 997 2511.4567 3618.0370 5659.7050 11.1269 -88556.3096 1735.9964 0.0000 0.0000 0.0000 -75019.9877 0.0000 -75019.9877 -75019.9877 0.0000 -4471.4491 -4416.0593 329585.6008 -4471.4491 -4416.0593 LINE MINIMIZER BRACKET: DX 1.01656e-05 2.55869e-06 DU -0.00726531 0.00208739 DUDX -86.9536 201.2 273.753 PRESSURE: 998 -4582.69 -175.78 -117.648 -175.78 -4628.03 68.3036 -117.648 68.3036 -4203.69 GPRESSURE: 998 -4525.94 -163.052 -121.028 -175.718 -4579.46 69.5206 -113.764 71.8798 -4142.83 ENERGY: 998 2511.4475 3618.0295 5659.7063 11.1266 -88556.2682 1735.9775 0.0000 0.0000 0.0000 -75019.9808 0.0000 -75019.9808 -75019.9808 0.0000 -4471.4724 -4416.0762 329585.6008 -4471.4724 -4416.0762 LINE MINIMIZER BRACKET: DX 1.11657e-06 2.55869e-06 DU -0.00692111 0.00208739 DUDX 169.526 201.2 273.753 PRESSURE: 999 -4582.68 -175.778 -117.658 -175.778 -4628.03 68.3051 -117.658 68.3051 -4203.63 GPRESSURE: 999 -4525.93 -163.045 -121.04 -175.717 -4579.46 69.517 -113.776 71.8743 -4142.79 ENERGY: 999 2511.4567 3618.0370 5659.7050 11.1269 -88556.3096 1735.9964 0.0000 0.0000 0.0000 -75019.9877 0.0000 -75019.9877 -75019.9877 0.0000 -4471.4491 -4416.0593 329585.6008 -4471.4491 -4416.0593 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 32686.9 TO 32.6869 PRESSURE: 1000 -4239.15 -161.29 -45.2938 -161.29 -4288.07 51.9248 -45.2938 51.9248 -4106.62 GPRESSURE: 1000 -4540.97 -166.096 -50.3801 -158.923 -4579.57 74.6322 -26.2984 86.663 -4388.55 TIMING: 1000 CPU: 10.5843, 0.0099412/step Wall: 10.5843, 0.00994118/step, 0.00828432 hours remaining, 3646.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 2614.1836 3626.5728 5660.6549 13.1202 -88429.4441 1719.3810 0.0000 0.0000 0.0000 -74795.5317 0.0000 -74795.5317 -74795.5317 0.0000 -4211.2769 -4503.0300 329585.6008 -4211.2769 -4503.0300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 224.456 DUDX -32686.9 -32686.9 142573 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 0.068 seconds, 3646.035 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, 3646.035 MB of memory in use PRESSURE: 1001 -4511.55 -172.315 -105.53 -172.315 -4558.32 65.8324 -105.53 65.8324 -4172.46 GPRESSURE: 1001 -4525 -162.928 -109.033 -171.864 -4576.19 71.1686 -98.6918 75.3662 -4179.52 ENERGY: 1001 2488.0726 3609.4597 5659.5782 10.7299 -88532.5875 1732.2339 0.0000 0.0000 0.0000 -75032.5133 0.0000 -75032.5133 -75032.5133 0.0000 -4414.1095 -4426.9032 329585.6008 -4414.1095 -4426.9032 LINE MINIMIZER BRACKET: DX 0.000765185 0.00333081 DU -12.5256 236.982 DUDX -32686.9 -76.5891 142573 PRESSURE: 1002 -4481.54 -170.925 -100.044 -170.925 -4528.87 64.6746 -100.044 64.6746 -4160.78 GPRESSURE: 1002 -4525.09 -162.985 -103.629 -170.295 -4575.25 71.7914 -91.9384 76.7843 -4196.85 ENERGY: 1002 2484.0190 3607.1697 5659.5633 10.6541 -88522.2598 1730.6906 0.0000 0.0000 0.0000 -75030.1631 0.0000 -75030.1631 -75030.1631 0.0000 -4390.3992 -4432.3939 329585.6008 -4390.3992 -4432.3939 LINE MINIMIZER BRACKET: DX 0.000765185 0.000333081 DU -12.5256 2.35015 DUDX -32686.9 -76.5891 14135.8 PRESSURE: 1003 -4508.53 -172.178 -104.988 -172.178 -4555.35 65.7184 -104.988 65.7184 -4171.24 GPRESSURE: 1003 -4525 -162.937 -108.499 -171.709 -4576.08 71.2338 -98.0223 75.5109 -4181.22 ENERGY: 1003 2487.5002 3609.1911 5659.5756 10.7196 -88531.5585 1732.0770 0.0000 0.0000 0.0000 -75032.4951 0.0000 -75032.4951 -75032.4951 0.0000 -4411.7088 -4427.4356 329585.6008 -4411.7088 -4427.4356 LINE MINIMIZER BRACKET: DX 0.000765185 3.33081e-05 DU -12.5256 0.018194 DUDX -32686.9 -76.5891 1344.16 PRESSURE: 1004 -4511.25 -172.303 -105.477 -172.303 -4558.02 65.8207 -105.477 65.8207 -4172.34 GPRESSURE: 1004 -4525 -162.931 -108.981 -171.851 -4576.17 71.175 -98.6265 75.3804 -4179.69 ENERGY: 1004 2488.0137 3609.4324 5659.5779 10.7288 -88532.4826 1732.2182 0.0000 0.0000 0.0000 -75032.5116 0.0000 -75032.5116 -75032.5116 0.0000 -4413.8668 -4426.9539 329585.6008 -4413.8668 -4426.9539 LINE MINIMIZER BRACKET: DX 0.000765185 3.33081e-06 DU -12.5256 0.00171499 DUDX -32686.9 -76.5891 65.4803 PRESSURE: 1005 -4511.52 -172.314 -105.524 -172.314 -4558.29 65.8313 -105.524 65.8313 -4172.45 GPRESSURE: 1005 -4525 -162.928 -109.028 -171.863 -4576.19 71.1693 -98.6851 75.3677 -4179.54 ENERGY: 1005 2488.0667 3609.4569 5659.5781 10.7298 -88532.5772 1732.2323 0.0000 0.0000 0.0000 -75032.5133 0.0000 -75032.5133 -75032.5133 0.0000 -4414.0855 -4426.9085 329585.6008 -4414.0855 -4426.9085 LINE MINIMIZER BRACKET: DX 3.33081e-07 2.99773e-06 DU -3.34172e-05 0.00174841 DUDX -76.5891 -62.3822 65.4803 PRESSURE: 1006 -4511.49 -172.312 -105.519 -172.312 -4558.26 65.8303 -105.519 65.8303 -4172.44 GPRESSURE: 1006 -4525 -162.928 -109.023 -171.861 -4576.19 71.1699 -98.679 75.369 -4179.55 ENERGY: 1006 2488.0614 3609.4545 5659.5781 10.7297 -88532.5679 1732.2309 0.0000 0.0000 0.0000 -75032.5133 0.0000 -75032.5133 -75032.5133 0.0000 -4414.0638 -4426.9132 329585.6008 -4414.0638 -4426.9132 LINE MINIMIZER BRACKET: DX 2.99773e-07 2.69796e-06 DU -6.94819e-06 0.00175535 DUDX -62.3822 -49.5959 65.4803 LINE MINIMIZER REDUCING GRADIENT FROM 28093.1 TO 28.0931 PRESSURE: 1007 -4488.3 -173.382 -107.304 -173.382 -4528.84 66.51 -107.304 66.51 -4125.56 GPRESSURE: 1007 -4530.9 -165.644 -110.51 -173.042 -4573.12 72.8651 -99.647 78.1099 -4163.29 ENERGY: 1007 2479.6530 3604.0726 5659.4913 10.6699 -88525.5600 1726.8727 0.0000 0.0000 0.0000 -75044.8005 0.0000 -75044.8005 -75044.8005 0.0000 -4380.9000 -4422.4373 329585.6008 -4380.9000 -4422.4373 PRESSURE: 1008 -4466.4 -174.584 -108.861 -174.584 -4500.62 67.3589 -108.861 67.3589 -4080.05 GPRESSURE: 1008 -4537.07 -168.48 -111.78 -174.334 -4570.34 74.6902 -100.393 80.9952 -4147.39 ENERGY: 1008 2474.8564 3600.2759 5659.4993 10.8419 -88518.5915 1721.8235 0.0000 0.0000 0.0000 -75051.2946 0.0000 -75051.2946 -75051.2946 0.0000 -4349.0238 -4418.2651 329585.6008 -4349.0238 -4418.2651 PRESSURE: 1009 -4426.47 -177.233 -111.418 -177.233 -4447.54 69.4598 -111.418 69.4598 -3993.14 GPRESSURE: 1009 -4550.21 -174.358 -113.818 -177.108 -4565.33 78.6407 -101.355 87.0854 -4116.73 ENERGY: 1009 2476.0411 3597.4399 5659.8068 11.8610 -88504.6810 1712.6250 0.0000 0.0000 0.0000 -75046.9072 0.0000 -75046.9072 -75046.9072 0.0000 -4289.0487 -4410.7576 329585.6008 -4289.0487 -4410.7576 LINE MINIMIZER BRACKET: DX 0.000541422 0.00108284 DU -6.4941 4.38737 DUDX -17333.9 -6619.3 14683.9 PRESSURE: 1010 -4453.49 -175.353 -109.73 -175.353 -4483.69 67.945 -109.73 67.945 -4052.5 GPRESSURE: 1010 -4541.06 -170.254 -112.479 -175.149 -4568.72 75.8652 -100.762 82.8299 -4137.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2473.6897 3598.7175 5659.5526 11.0628 -88514.2850 1718.8437 0.0000 0.0000 0.0000 -75052.4186 0.0000 -75052.4186 -75052.4186 0.0000 -4329.8960 -4415.8305 329585.6008 -4329.8960 -4415.8305 LINE MINIMIZER BRACKET: DX 0.000335848 0.000746996 DU -1.12403 5.5114 DUDX -6619.3 5.43528 14683.9 LINE MINIMIZER REDUCING GRADIENT FROM 40436 TO 40.436 PRESSURE: 1011 -4488.83 -172.632 -107.415 -172.632 -4512.24 70.3902 -107.415 70.3902 -4094.29 GPRESSURE: 1011 -4547.91 -166.057 -112.526 -169.769 -4569.8 75.9129 -102.462 83.9075 -4146.19 ENERGY: 1011 2481.1430 3599.4332 5659.6202 11.3385 -88531.9063 1714.5233 0.0000 0.0000 0.0000 -75065.8482 0.0000 -75065.8482 -75065.8482 0.0000 -4365.1220 -4421.3009 329585.6008 -4365.1220 -4421.3009 PRESSURE: 1012 -4525.73 -170.042 -104.945 -170.042 -4542.29 73.0187 -104.945 73.0187 -4137.64 GPRESSURE: 1012 -4554.86 -161.985 -112.392 -164.51 -4571.06 76.1127 -104.006 85.1631 -4154.75 ENERGY: 1012 2492.0515 3601.5768 5659.7422 11.6609 -88549.6074 1710.6424 0.0000 0.0000 0.0000 -75073.9336 0.0000 -75073.9336 -75073.9336 0.0000 -4401.8864 -4426.8902 329585.6008 -4401.8864 -4426.8902 PRESSURE: 1013 -4604.29 -165.354 -99.654 -165.354 -4606.73 78.733 -99.654 78.733 -4228.82 GPRESSURE: 1013 -4569.14 -154.298 -111.709 -154.479 -4573.91 76.885 -106.754 88.103 -4172.01 ENERGY: 1013 2524.2671 3610.1457 5660.1496 12.4468 -88585.1483 1704.1644 0.0000 0.0000 0.0000 -75073.9746 0.0000 -75073.9746 -75073.9746 0.0000 -4479.9480 -4438.3528 329585.6008 -4479.9480 -4438.3528 PRESSURE: 1014 -4780.12 -157.288 -87.7403 -157.288 -4752.23 92.2747 -87.7403 92.2747 -4429.05 GPRESSURE: 1014 -4598.97 -140.21 -108.798 -135.732 -4580.13 80.2745 -111.051 96.0017 -4207 ENERGY: 1014 2630.5499 3644.3950 5661.6080 14.5955 -88656.2619 1696.1458 0.0000 0.0000 0.0000 -75008.9677 0.0000 -75008.9677 -75008.9677 0.0000 -4653.7983 -4462.0350 329585.6008 -4653.7983 -4462.0350 LINE MINIMIZER BRACKET: DX 0.000799208 0.00159842 DU -0.0410826 65.007 DUDX -13430.2 13574.9 67692.3 PRESSURE: 1015 -4564.4 -167.616 -102.353 -167.616 -4573.93 75.811 -102.353 75.811 -4182.61 GPRESSURE: 1015 -4562 -158.06 -112.122 -159.404 -4572.46 76.439 -105.445 86.568 -4163.34 ENERGY: 1015 2506.4842 3605.1640 5659.9196 12.0316 -88567.4289 1707.1799 0.0000 0.0000 0.0000 -75076.6495 0.0000 -75076.6495 -75076.6495 0.0000 -4440.3144 -4432.6000 329585.6008 -4440.3144 -4432.6000 LINE MINIMIZER BRACKET: DX 0.000401112 0.000398097 DU -2.71592 2.67484 DUDX -13430.2 121.856 13574.9 PRESSURE: 1016 -4560.47 -167.874 -102.62 -167.874 -4570.7 75.5328 -102.62 75.5328 -4178.03 GPRESSURE: 1016 -4561.28 -158.467 -112.158 -159.93 -4572.32 76.4078 -105.309 86.428 -4162.47 ENERGY: 1016 2504.8837 3604.7406 5659.8994 11.9924 -88565.6416 1707.5069 0.0000 0.0000 0.0000 -75076.6187 0.0000 -75076.6187 -75076.6187 0.0000 -4436.3995 -4432.0214 329585.6008 -4436.3995 -4432.0214 LINE MINIMIZER BRACKET: DX 4.01112e-05 0.000398097 DU -0.0308181 2.67484 DUDX -1233.43 121.856 13574.9 PRESSURE: 1017 -4564.01 -167.643 -102.381 -167.643 -4573.61 75.7823 -102.381 75.7823 -4182.15 GPRESSURE: 1017 -4561.93 -158.102 -112.127 -159.457 -4572.45 76.4348 -105.433 86.5534 -4163.26 ENERGY: 1017 2506.3226 3605.1210 5659.9175 12.0277 -88567.2530 1707.2124 0.0000 0.0000 0.0000 -75076.6518 0.0000 -75076.6518 -75076.6518 0.0000 -4439.9257 -4432.5454 329585.6008 -4439.9257 -4432.5454 LINE MINIMIZER BRACKET: DX 3.61001e-05 4.01112e-06 DU -0.033095 0.00227694 DUDX -1233.43 -13.6786 121.856 LINE MINIMIZER REDUCING GRADIENT FROM 45802.5 TO 45.8025 PRESSURE: 1018 -4640.54 -166.368 -100.411 -166.368 -4654.79 75.9771 -100.411 75.9771 -4255.13 GPRESSURE: 1018 -4576.72 -155.262 -108.839 -154.373 -4595.82 72.208 -103.001 82.3968 -4179.2 ENERGY: 1018 2521.6212 3608.4937 5659.6396 12.1678 -88601.7973 1700.6787 0.0000 0.0000 0.0000 -75099.1964 0.0000 -75099.1964 -75099.1964 0.0000 -4516.8224 -4450.5787 329585.6008 -4516.8224 -4450.5787 PRESSURE: 1019 -4724.67 -165.675 -98.0593 -165.675 -4743.03 76.4332 -98.0593 76.4332 -4336.12 GPRESSURE: 1019 -4591.79 -152.992 -105.158 -149.857 -4619.11 68.1087 -100.197 78.397 -4195.52 ENERGY: 1019 2553.0809 3616.8030 5659.5712 12.6861 -88636.4784 1696.2090 0.0000 0.0000 0.0000 -75098.1281 0.0000 -75098.1281 -75098.1281 0.0000 -4601.2740 -4468.8081 329585.6008 -4601.2740 -4468.8081 LINE MINIMIZER BRACKET: DX 0.000751101 0.000751101 DU -22.5446 1.0683 DUDX -45802.5 -14322.6 17150.7 PRESSURE: 1020 -4677.87 -165.993 -99.3917 -165.993 -4694.03 76.1723 -99.3917 76.1723 -4290.99 GPRESSURE: 1020 -4583.54 -154.166 -107.215 -152.26 -4606.39 70.3463 -101.774 80.5783 -4186.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2533.9234 3611.6611 5659.5831 12.3558 -88617.5568 1698.3933 0.0000 0.0000 0.0000 -75101.6400 0.0000 -75101.6400 -75101.6400 0.0000 -4554.2961 -4458.8416 329585.6008 -4554.2961 -4458.8416 LINE MINIMIZER BRACKET: DX 0.000341625 0.000409476 DU -2.44364 3.51194 DUDX -14322.6 -9.12667 17150.7 LINE MINIMIZER REDUCING GRADIENT FROM 43327.4 TO 43.3274 PRESSURE: 1021 -4652.74 -162.737 -100.52 -162.737 -4672.36 77.0145 -100.52 77.0145 -4256.45 GPRESSURE: 1021 -4584.97 -155.245 -104.371 -152.614 -4610.44 72.5507 -99.0152 80.5961 -4187.43 ENERGY: 1021 2521.2425 3607.4332 5659.1997 12.3379 -88609.7700 1694.6232 0.0000 0.0000 0.0000 -75114.9335 0.0000 -75114.9335 -75114.9335 0.0000 -4527.1820 -4460.9438 329585.6008 -4527.1820 -4460.9438 PRESSURE: 1022 -4629.42 -159.675 -101.571 -159.675 -4652.28 77.9751 -101.571 77.9751 -4223.73 GPRESSURE: 1022 -4586.46 -156.495 -101.431 -153.142 -4614.35 74.8251 -96.1744 80.6834 -4188.33 ENERGY: 1022 2511.9910 3604.3478 5658.8681 12.4491 -88602.0111 1691.3276 0.0000 0.0000 0.0000 -75123.0276 0.0000 -75123.0276 -75123.0276 0.0000 -4501.8108 -4463.0465 329585.6008 -4501.8108 -4463.0465 PRESSURE: 1023 -4588.3 -154.001 -103.293 -154.001 -4617.23 80.3965 -103.293 80.3965 -4163.42 GPRESSURE: 1023 -4589.64 -159.379 -95.1218 -154.624 -4622.17 79.7282 -90.1104 81.2358 -4190.04 ENERGY: 1023 2503.7554 3601.5958 5658.3572 13.0460 -88586.5730 1686.1322 0.0000 0.0000 0.0000 -75123.6863 0.0000 -75123.6863 -75123.6863 0.0000 -4456.3161 -4467.2830 329585.6008 -4456.3161 -4467.2830 PRESSURE: 1024 -4528.11 -144.321 -105.3 -144.321 -4566.96 86.329 -105.3 86.329 -4064.11 GPRESSURE: 1024 -4596.96 -166.66 -80.888 -159.193 -4637.13 90.0194 -76.5171 82.8879 -4193.98 ENERGY: 1024 2528.2678 3609.7213 5657.9420 15.6514 -88555.9489 1681.1685 0.0000 0.0000 0.0000 -75063.1978 0.0000 -75063.1978 -75063.1978 0.0000 -4386.3924 -4476.0235 329585.6008 -4386.3924 -4476.0235 LINE MINIMIZER BRACKET: DX 0.000734044 0.00146809 DU -0.658633 60.4884 DUDX -14998 13146.1 69080 PRESSURE: 1025 -4606.66 -156.57 -102.588 -156.57 -4632.92 79.2162 -102.588 79.2162 -4190.82 GPRESSURE: 1025 -4588.14 -157.955 -98.184 -153.846 -4618.65 77.4131 -93.0513 80.952 -4189.28 ENERGY: 1025 2505.9074 3602.3171 5658.5713 12.7055 -88593.8367 1688.3344 0.0000 0.0000 0.0000 -75126.0011 0.0000 -75126.0011 -75126.0011 0.0000 -4476.7970 -4465.3519 329585.6008 -4476.7970 -4465.3519 LINE MINIMIZER BRACKET: DX 0.000390472 0.000343572 DU -2.97351 2.31488 DUDX -14998 -6.50033 13146.1 LINE MINIMIZER REDUCING GRADIENT FROM 40707.7 TO 40.7077 PRESSURE: 1026 -4551.61 -149.601 -104.017 -149.601 -4568.67 72.9558 -104.017 72.9558 -4176.57 GPRESSURE: 1026 -4583.25 -159.564 -100.958 -150.943 -4604.61 73.5501 -96.1654 73.702 -4217.85 ENERGY: 1026 2482.6198 3595.0033 5658.0429 12.6538 -88576.0795 1683.4906 0.0000 0.0000 0.0000 -75144.2692 0.0000 -75144.2692 -75144.2692 0.0000 -4432.2840 -4468.5712 329585.6008 -4432.2840 -4468.5712 PRESSURE: 1027 -4502.72 -142.771 -104.958 -142.771 -4510.18 67.1617 -104.958 67.1617 -4169.88 GPRESSURE: 1027 -4578.54 -161.408 -103.227 -148.305 -4590.58 70.0696 -98.802 66.8907 -4247.59 ENERGY: 1027 2473.3887 3592.5721 5657.6998 12.8609 -88558.3840 1680.1453 0.0000 0.0000 0.0000 -75141.7172 0.0000 -75141.7172 -75141.7172 0.0000 -4394.2594 -4472.2353 329585.6008 -4394.2594 -4472.2353 LINE MINIMIZER BRACKET: DX 0.000705974 0.000705974 DU -18.268 2.55198 DUDX -40707.7 -11236 18209.3 PRESSURE: 1028 -4532.38 -146.991 -104.45 -146.991 -4545.95 70.6725 -104.45 70.6725 -4173.1 GPRESSURE: 1028 -4581.44 -160.224 -101.899 -149.9 -4599.38 72.1522 -97.2362 71.0368 -4228.91 ENERGY: 1028 2477.4755 3593.5089 5657.8913 12.7014 -88569.3846 1682.0501 0.0000 0.0000 0.0000 -75145.7575 0.0000 -75145.7575 -75145.7575 0.0000 -4417.1429 -4469.9107 329585.6008 -4417.1429 -4469.9107 LINE MINIMIZER BRACKET: DX 0.000267067 0.000438908 DU -1.48836 4.04034 DUDX -11236 -94.5467 18209.3 PRESSURE: 1029 -4529.31 -146.567 -104.502 -146.567 -4542.27 70.3301 -104.502 70.3301 -4172.65 GPRESSURE: 1029 -4581.15 -160.339 -102.033 -149.736 -4598.49 71.9541 -97.394 70.6336 -4230.77 ENERGY: 1029 2476.8224 3593.3302 5657.8689 12.7127 -88568.2855 1681.8338 0.0000 0.0000 0.0000 -75145.7174 0.0000 -75145.7174 -75145.7174 0.0000 -4414.7439 -4470.1372 329585.6008 -4414.7439 -4470.1372 LINE MINIMIZER BRACKET: DX 0.000267067 4.38908e-05 DU -1.48836 0.0400984 DUDX -11236 -94.5467 1736.13 PRESSURE: 1030 -4532.08 -146.947 -104.456 -146.947 -4545.57 70.6397 -104.456 70.6397 -4173.05 GPRESSURE: 1030 -4581.42 -160.234 -101.914 -149.883 -4599.29 72.1335 -97.2531 70.9979 -4229.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2477.4077 3593.4901 5657.8890 12.7025 -88569.2728 1682.0282 0.0000 0.0000 0.0000 -75145.7552 0.0000 -75145.7552 -75145.7552 0.0000 -4416.8996 -4469.9309 329585.6008 -4416.8996 -4469.9309 LINE MINIMIZER BRACKET: DX 0.000267067 4.38908e-06 DU -1.48836 0.00231804 DUDX -11236 -94.5467 88.5216 PRESSURE: 1031 -4532.35 -146.987 -104.45 -146.987 -4545.91 70.6689 -104.45 70.6689 -4173.09 GPRESSURE: 1031 -4581.44 -160.225 -101.9 -149.899 -4599.37 72.1501 -97.2372 71.0326 -4228.93 ENERGY: 1031 2477.4687 3593.5070 5657.8911 12.7015 -88569.3731 1682.0479 0.0000 0.0000 0.0000 -75145.7570 0.0000 -75145.7570 -75145.7570 0.0000 -4417.1182 -4469.9122 329585.6008 -4417.1182 -4469.9122 LINE MINIMIZER BRACKET: DX 0.000267067 4.38908e-07 DU -1.48836 0.000508634 DUDX -11236 -94.5467 -76.2559 PRESSURE: 1032 -4532.38 -146.991 -104.45 -146.991 -4545.95 70.6725 -104.45 70.6725 -4173.1 GPRESSURE: 1032 -4581.44 -160.224 -101.899 -149.9 -4599.38 72.1522 -97.2362 71.0368 -4228.91 ENERGY: 1032 2477.4755 3593.5089 5657.8913 12.7014 -88569.3846 1682.0501 0.0000 0.0000 0.0000 -75145.7575 0.0000 -75145.7575 -75145.7575 0.0000 -4417.1429 -4469.9107 329585.6008 -4417.1429 -4469.9107 LINE MINIMIZER REDUCING GRADIENT FROM 32604.8 TO 32.6048 PRESSURE: 1033 -4557.52 -150.386 -107.119 -150.386 -4573.95 72.9049 -107.119 72.9049 -4193.17 GPRESSURE: 1033 -4588.36 -162.487 -105.606 -152.119 -4608.68 73.5616 -100.835 70.7808 -4230.06 ENERGY: 1033 2482.1813 3593.4411 5657.4966 12.4018 -88582.3761 1681.1362 0.0000 0.0000 0.0000 -75155.7190 0.0000 -75155.7190 -75155.7190 0.0000 -4441.5455 -4475.7008 329585.6008 -4441.5455 -4475.7008 PRESSURE: 1034 -4583.77 -153.761 -109.701 -153.761 -4603.08 75.2062 -109.701 75.2062 -4214.6 GPRESSURE: 1034 -4595.26 -164.765 -109.246 -154.343 -4618.01 74.9886 -104.381 70.5365 -4231.41 ENERGY: 1034 2489.5544 3594.2690 5657.1414 12.1551 -88595.3735 1680.4763 0.0000 0.0000 0.0000 -75161.7772 0.0000 -75161.7772 -75161.7772 0.0000 -4467.1492 -4481.5642 329585.6008 -4467.1492 -4481.5642 PRESSURE: 1035 -4639.77 -160.574 -114.533 -160.574 -4664.92 80.0013 -114.533 80.0013 -4261.71 GPRESSURE: 1035 -4609.2 -169.488 -116.239 -158.938 -4636.99 77.887 -111.217 70.0712 -4234.89 ENERGY: 1035 2512.3020 3598.6110 5656.5509 11.8153 -88621.5290 1679.9151 0.0000 0.0000 0.0000 -75162.3346 0.0000 -75162.3346 -75162.3346 0.0000 -4522.1311 -4493.6921 329585.6008 -4522.1311 -4493.6921 PRESSURE: 1036 -4764.97 -174.172 -123.15 -174.172 -4801.94 90.5799 -123.15 90.5799 -4372.73 GPRESSURE: 1036 -4636.81 -179.331 -129.358 -168.461 -4675.24 84.1179 -124.162 69.4705 -4244.65 ENERGY: 1036 2589.8170 3618.0308 5655.8570 11.7169 -88673.9119 1681.8080 0.0000 0.0000 0.0000 -75116.6822 0.0000 -75116.6822 -75116.6822 0.0000 -4646.5445 -4518.9008 329585.6008 -4646.5445 -4518.9008 LINE MINIMIZER BRACKET: DX 0.000732078 0.00146416 DU -0.55743 45.6524 DUDX -11324.5 9936.15 52419 PRESSURE: 1037 -4613.23 -157.42 -112.365 -157.42 -4635.73 77.7436 -112.365 77.7436 -4239.1 GPRESSURE: 1037 -4602.75 -167.289 -113.061 -156.796 -4628.25 76.5332 -108.106 70.2853 -4233.13 ENERGY: 1037 2500.4109 3596.1492 5656.8051 11.9481 -88609.3972 1680.0502 0.0000 0.0000 0.0000 -75164.0337 0.0000 -75164.0337 -75164.0337 0.0000 -4496.0197 -4488.0423 329585.6008 -4496.0197 -4488.0423 LINE MINIMIZER BRACKET: DX 0.000392093 0.000339985 DU -2.25651 1.69908 DUDX -11324.5 64.5443 9936.15 PRESSURE: 1038 -4610.24 -157.044 -112.12 -157.044 -4632.4 77.4824 -112.12 77.4824 -4236.57 GPRESSURE: 1038 -4602.02 -167.025 -112.7 -156.54 -4627.22 76.3736 -107.754 70.3067 -4232.93 ENERGY: 1038 2499.1876 3595.9149 5656.8367 11.9662 -88607.9917 1680.0798 0.0000 0.0000 0.0000 -75164.0066 0.0000 -75164.0066 -75164.0066 0.0000 -4493.0673 -4487.3872 329585.6008 -4493.0673 -4487.3872 LINE MINIMIZER BRACKET: DX 3.92093e-05 0.000339985 DU -0.0270922 1.69908 DUDX -1074.09 64.5443 9936.15 PRESSURE: 1039 -4612.93 -157.384 -112.34 -157.384 -4635.4 77.7177 -112.34 77.7177 -4238.85 GPRESSURE: 1039 -4602.68 -167.265 -113.024 -156.773 -4628.15 76.5176 -108.07 70.2876 -4233.1 ENERGY: 1039 2500.2872 3596.1253 5656.8083 11.9499 -88609.2589 1680.0531 0.0000 0.0000 0.0000 -75164.0352 0.0000 -75164.0352 -75164.0352 0.0000 -4495.7266 -4487.9794 329585.6008 -4495.7266 -4487.9794 LINE MINIMIZER BRACKET: DX 3.52884e-05 3.92093e-06 DU -0.0286336 0.00154136 DUDX -1074.09 -49.3168 64.5443 PRESSURE: 1040 -4612.96 -157.388 -112.342 -157.388 -4635.43 77.7193 -112.342 77.7193 -4238.87 GPRESSURE: 1040 -4602.69 -167.268 -113.027 -156.776 -4628.16 76.5183 -108.073 70.2863 -4233.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2500.2996 3596.1277 5656.8079 11.9497 -88609.2724 1680.0528 0.0000 0.0000 0.0000 -75164.0348 0.0000 -75164.0348 -75164.0348 0.0000 -4495.7555 -4487.9853 329585.6008 -4495.7555 -4487.9853 LINE MINIMIZER BRACKET: DX 3.52884e-05 3.92093e-07 DU -0.0286336 0.000467365 DUDX -1074.09 -49.3168 -37.9276 PRESSURE: 1041 -4612.93 -157.384 -112.34 -157.384 -4635.4 77.7177 -112.34 77.7177 -4238.85 GPRESSURE: 1041 -4602.68 -167.265 -113.024 -156.773 -4628.15 76.5176 -108.07 70.2876 -4233.1 ENERGY: 1041 2500.2872 3596.1253 5656.8083 11.9499 -88609.2589 1680.0531 0.0000 0.0000 0.0000 -75164.0352 0.0000 -75164.0352 -75164.0352 0.0000 -4495.7266 -4487.9794 329585.6008 -4495.7266 -4487.9794 LINE MINIMIZER REDUCING GRADIENT FROM 27909.7 TO 27.9097 PRESSURE: 1042 -4645.37 -153.012 -111.549 -153.012 -4678.06 79.6095 -111.549 79.6095 -4287.92 GPRESSURE: 1042 -4599.27 -158.23 -112.09 -153.059 -4633.03 82.7801 -109.284 76.2303 -4251.77 ENERGY: 1042 2511.4700 3598.0383 5656.1700 11.4079 -88633.4286 1677.8921 0.0000 0.0000 0.0000 -75178.4504 0.0000 -75178.4504 -75178.4504 0.0000 -4537.1161 -4494.6896 329585.6008 -4537.1161 -4494.6896 PRESSURE: 1043 -4681.38 -148.668 -110.798 -148.668 -4724.13 81.4647 -110.798 81.4647 -4341 GPRESSURE: 1043 -4596.12 -149.271 -111.151 -149.418 -4638.03 88.9911 -110.51 82.1387 -4270.74 ENERGY: 1043 2530.0744 3602.8984 5655.6773 11.1179 -88657.5470 1676.5144 0.0000 0.0000 0.0000 -75181.2646 0.0000 -75181.2646 -75181.2646 0.0000 -4582.1723 -4501.6291 329585.6008 -4582.1723 -4501.6291 PRESSURE: 1044 -4764.31 -140.11 -109.132 -140.11 -4826.76 84.9784 -109.132 84.9784 -4459.71 GPRESSURE: 1044 -4590.75 -131.67 -108.995 -142.385 -4648.6 101.171 -112.703 93.8042 -4310.18 ENERGY: 1044 2589.6027 3621.4484 5655.1303 11.2837 -88705.8799 1676.0927 0.0000 0.0000 0.0000 -75152.3220 0.0000 -75152.3220 -75152.3220 0.0000 -4683.5957 -4516.5083 329585.6008 -4683.5957 -4516.5083 LINE MINIMIZER BRACKET: DX 0.000721738 0.00144348 DU -2.81428 28.9426 DUDX -11947.2 4017.02 35975.6 PRESSURE: 1045 -4671.91 -149.759 -111.006 -149.759 -4712.14 80.9875 -111.006 80.9875 -4327.15 GPRESSURE: 1045 -4596.89 -151.53 -111.411 -150.327 -4636.77 87.4105 -110.219 80.6307 -4265.89 ENERGY: 1045 2524.6509 3601.3865 5655.7885 11.1677 -88651.4368 1676.7900 0.0000 0.0000 0.0000 -75181.6532 0.0000 -75181.6532 -75181.6532 0.0000 -4570.3983 -4499.8501 329585.6008 -4570.3983 -4499.8501 LINE MINIMIZER BRACKET: DX 0.00053862 0.000183117 DU -3.20284 0.388566 DUDX -11947.2 -33.7136 4017.02 PRESSURE: 1046 -4672.85 -149.66 -110.988 -149.66 -4713.32 81.042 -110.988 81.042 -4328.52 GPRESSURE: 1046 -4596.81 -151.314 -111.389 -150.246 -4636.89 87.5758 -110.251 80.7886 -4266.37 ENERGY: 1046 2525.1718 3601.5291 5655.7770 11.1620 -88652.0466 1676.7602 0.0000 0.0000 0.0000 -75181.6466 0.0000 -75181.6466 -75181.6466 0.0000 -4571.5634 -4500.0256 329585.6008 -4571.5634 -4500.0256 LINE MINIMIZER BRACKET: DX 0.00053862 1.83117e-05 DU -3.20284 0.00663958 DUDX -11947.2 -33.7136 371.336 PRESSURE: 1047 -4672 -149.748 -111.003 -149.748 -4712.26 80.9912 -111.003 80.9912 -4327.29 GPRESSURE: 1047 -4596.88 -151.508 -111.408 -150.318 -4636.78 87.4252 -110.221 80.6447 -4265.94 ENERGY: 1047 2524.7028 3601.4006 5655.7873 11.1671 -88651.4980 1676.7870 0.0000 0.0000 0.0000 -75181.6531 0.0000 -75181.6531 -75181.6531 0.0000 -4570.5149 -4499.8679 329585.6008 -4570.5149 -4499.8679 LINE MINIMIZER BRACKET: DX 0.00053862 1.83117e-06 DU -3.20284 0.00011828 DUDX -11947.2 -33.7136 6.79376 LINE MINIMIZER REDUCING GRADIENT FROM 28644.6 TO 28.6446 PRESSURE: 1048 -4635.83 -153.282 -106.819 -153.282 -4671.15 80.0124 -106.819 80.0124 -4294.93 GPRESSURE: 1048 -4603.33 -152.337 -105.786 -153.375 -4631.21 89.3333 -105.867 82.7393 -4268.06 ENERGY: 1048 2508.8501 3597.8019 5655.6532 11.0119 -88641.3661 1673.2509 0.0000 0.0000 0.0000 -75194.7981 0.0000 -75194.7981 -75194.7981 0.0000 -4533.9682 -4500.8690 329585.6008 -4533.9682 -4500.8690 PRESSURE: 1049 -4603.79 -157.256 -102.444 -157.256 -4633.6 79.0722 -102.444 79.0722 -4266.04 GPRESSURE: 1049 -4610.45 -153.596 -99.9361 -156.857 -4625.94 91.2452 -101.271 84.8723 -4270.28 ENERGY: 1049 2500.7354 3596.8989 5655.6370 11.0785 -88631.2299 1670.4851 0.0000 0.0000 0.0000 -75196.3950 0.0000 -75196.3950 -75196.3950 0.0000 -4501.1462 -4502.2210 329585.6008 -4501.1462 -4502.2210 PRESSURE: 1050 -4552.57 -166.403 -93.1653 -166.403 -4569.2 77.1285 -93.1653 77.1285 -4218.87 GPRESSURE: 1050 -4627.08 -157.302 -87.5875 -164.996 -4616.29 94.9012 -91.4248 89.0568 -4275.18 TIMING: 1050 CPU: 11.1472, 0.011259/step Wall: 11.1472, 0.011259/step, 0.00922609 hours remaining, 3646.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 2507.6882 3603.2055 5655.9525 11.9002 -88611.1203 1667.2623 0.0000 0.0000 0.0000 -75165.1114 0.0000 -75165.1114 -75165.1114 0.0000 -4446.8791 -4506.1848 329585.6008 -4446.8791 -4506.1848 LINE MINIMIZER BRACKET: DX 0.000661915 0.00132383 DU -1.59696 31.2836 DUDX -11224.3 6192.38 41051.1 PRESSURE: 1051 -4614.85 -155.776 -104.033 -155.776 -4646.73 79.4046 -104.033 79.4046 -4275.99 GPRESSURE: 1051 -4607.82 -153.096 -102.058 -155.555 -4627.83 90.556 -102.942 84.1007 -4269.42 ENERGY: 1051 2502.7646 3596.9129 5655.6294 11.0286 -88634.8737 1671.3916 0.0000 0.0000 0.0000 -75197.1466 0.0000 -75197.1466 -75197.1466 0.0000 -4512.5225 -4501.6894 329585.6008 -4512.5225 -4501.6894 LINE MINIMIZER BRACKET: DX 0.00042375 0.000238165 DU -2.34849 0.751528 DUDX -11224.3 -74.5905 6192.38 PRESSURE: 1052 -4613.74 -155.923 -103.884 -155.923 -4645.41 79.3771 -103.884 79.3771 -4274.97 GPRESSURE: 1052 -4608.09 -153.146 -101.855 -155.685 -4627.65 90.631 -102.786 84.1834 -4269.51 ENERGY: 1052 2502.5167 3596.8958 5655.6295 11.0323 -88634.5176 1671.2965 0.0000 0.0000 0.0000 -75197.1469 0.0000 -75197.1469 -75197.1469 0.0000 -4511.3728 -4501.7503 329585.6008 -4511.3728 -4501.7503 LINE MINIMIZER BRACKET: DX 2.38165e-05 0.000214349 DU -0.000374008 0.751902 DUDX -74.5905 552.04 6192.38 LINE MINIMIZER REDUCING GRADIENT FROM 29081 TO 29.081 PRESSURE: 1053 -4551.68 -146.993 -113.843 -146.993 -4598.45 67.1583 -113.843 67.1583 -4211.66 GPRESSURE: 1053 -4592.95 -142.889 -113.3 -145.921 -4623.59 76.901 -113.109 71.7801 -4246.99 ENERGY: 1053 2487.4373 3591.5862 5655.5467 10.9950 -88622.5621 1668.0594 0.0000 0.0000 0.0000 -75208.9375 0.0000 -75208.9375 -75208.9375 0.0000 -4453.9304 -4487.8433 329585.6008 -4453.9304 -4487.8433 PRESSURE: 1054 -4494.08 -138.585 -123.303 -138.585 -4555.05 55.28 -123.303 55.28 -4152.14 GPRESSURE: 1054 -4578.76 -133.251 -124.284 -136.757 -4619.82 63.5122 -122.955 59.759 -4224.75 ENERGY: 1054 2481.2649 3588.9035 5655.5867 11.1412 -88610.6114 1665.6161 0.0000 0.0000 0.0000 -75208.0991 0.0000 -75208.0991 -75208.0991 0.0000 -4400.4248 -4474.4401 329585.6008 -4400.4248 -4474.4401 LINE MINIMIZER BRACKET: DX 0.000622915 0.000622915 DU -11.7906 0.838465 DUDX -29081 -8805.73 11414.7 PRESSURE: 1055 -4526.19 -143.298 -118.002 -143.298 -4579.21 61.9699 -118.002 61.9699 -4185.37 GPRESSURE: 1055 -4586.71 -138.648 -118.118 -141.886 -4621.94 71.0587 -117.432 66.5274 -4237.3 ENERGY: 1055 2483.6670 3590.1006 5655.5492 11.0361 -88617.3912 1666.9027 0.0000 0.0000 0.0000 -75210.1356 0.0000 -75210.1356 -75210.1356 0.0000 -4430.2560 -4481.9829 329585.6008 -4430.2560 -4481.9829 LINE MINIMIZER BRACKET: DX 0.000270161 0.000352754 DU -1.1981 2.03656 DUDX -8805.73 -30.0021 11414.7 PRESSURE: 1056 -4522.91 -142.804 -118.551 -142.804 -4576.73 61.3146 -118.551 61.3146 -4181.98 GPRESSURE: 1056 -4585.89 -138.085 -118.751 -141.349 -4621.71 70.3175 -118.003 65.8628 -4236.03 ENERGY: 1056 2483.2983 3589.9431 5655.5512 11.0440 -88616.7035 1666.7626 0.0000 0.0000 0.0000 -75210.1043 0.0000 -75210.1043 -75210.1043 0.0000 -4427.2048 -4481.2096 329585.6008 -4427.2048 -4481.2096 LINE MINIMIZER BRACKET: DX 0.000270161 3.52754e-05 DU -1.1981 0.0313105 DUDX -8805.73 -30.0021 1115.27 PRESSURE: 1057 -4525.86 -143.251 -118.055 -143.251 -4578.96 61.908 -118.055 61.908 -4185.03 GPRESSURE: 1057 -4586.63 -138.594 -118.179 -141.836 -4621.92 70.9886 -117.487 66.4646 -4237.17 ENERGY: 1057 2483.6288 3590.0845 5655.5494 11.0369 -88617.3230 1666.8886 0.0000 0.0000 0.0000 -75210.1349 0.0000 -75210.1349 -75210.1349 0.0000 -4429.9510 -4481.9060 329585.6008 -4429.9510 -4481.9060 LINE MINIMIZER BRACKET: DX 0.000270161 3.52754e-06 DU -1.1981 0.000760645 DUDX -8805.73 -30.0021 84.5406 PRESSURE: 1058 -4526.16 -143.293 -118.008 -143.293 -4579.18 61.9636 -118.008 61.9636 -4185.34 GPRESSURE: 1058 -4586.7 -138.642 -118.125 -141.882 -4621.94 71.0517 -117.438 66.521 -4237.28 ENERGY: 1058 2483.6631 3590.0990 5655.5492 11.0362 -88617.3839 1666.9013 0.0000 0.0000 0.0000 -75210.1350 0.0000 -75210.1350 -75210.1350 0.0000 -4430.2249 -4481.9746 329585.6008 -4430.2249 -4481.9746 LINE MINIMIZER BRACKET: DX 0.000270161 3.52754e-07 DU -1.1981 0.000577087 DUDX -8805.73 -30.0021 -18.5475 PRESSURE: 1059 -4526.19 -143.298 -118.002 -143.298 -4579.21 61.9699 -118.002 61.9699 -4185.37 GPRESSURE: 1059 -4586.71 -138.648 -118.118 -141.886 -4621.94 71.0587 -117.432 66.5274 -4237.3 ENERGY: 1059 2483.6670 3590.1006 5655.5492 11.0361 -88617.3912 1666.9027 0.0000 0.0000 0.0000 -75210.1356 0.0000 -75210.1356 -75210.1356 0.0000 -4430.2560 -4481.9829 329585.6008 -4430.2560 -4481.9829 LINE MINIMIZER REDUCING GRADIENT FROM 25261.1 TO 25.2611 PRESSURE: 1060 -4544.22 -147.372 -112.958 -147.372 -4593.97 62.1629 -112.958 62.1629 -4201.25 GPRESSURE: 1060 -4595.11 -142.909 -114.436 -146.891 -4628.47 70.1992 -112.923 66.6482 -4242.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2485.4791 3590.1807 5655.3652 11.0522 -88625.7763 1666.5963 0.0000 0.0000 0.0000 -75217.1027 0.0000 -75217.1027 -75217.1027 0.0000 -4446.4808 -4488.8488 329585.6008 -4446.4808 -4488.8488 PRESSURE: 1061 -4563.04 -151.484 -107.866 -151.484 -4609.64 62.4158 -107.866 62.4158 -4218.09 GPRESSURE: 1061 -4603.52 -147.229 -110.701 -151.952 -4635.15 69.4054 -108.361 66.839 -4248.82 ENERGY: 1061 2488.7259 3590.8356 5655.2056 11.1261 -88634.2286 1666.4524 0.0000 0.0000 0.0000 -75221.8830 0.0000 -75221.8830 -75221.8830 0.0000 -4463.5885 -4495.8315 329585.6008 -4463.5885 -4495.8315 PRESSURE: 1062 -4603.17 -159.709 -97.7083 -159.709 -4643.33 62.8431 -97.7083 62.8431 -4254.29 GPRESSURE: 1062 -4620.56 -155.938 -103.217 -162.147 -4648.62 67.7635 -99.2452 67.1617 -4260.71 ENERGY: 1062 2499.5260 3593.8697 5654.9586 11.4508 -88651.1688 1666.6512 0.0000 0.0000 0.0000 -75224.7124 0.0000 -75224.7124 -75224.7124 0.0000 -4500.2599 -4509.9652 329585.6008 -4500.2599 -4509.9652 PRESSURE: 1063 -4693.21 -175.873 -76.9692 -175.873 -4720.17 63.3656 -76.9692 63.3656 -4336.39 GPRESSURE: 1063 -4655.31 -173.351 -87.6866 -182.519 -4676.02 64.2119 -80.4932 67.5585 -4284.85 ENERGY: 1063 2538.3863 3606.8409 5654.7566 12.8285 -88685.0486 1668.9922 0.0000 0.0000 0.0000 -75203.2440 0.0000 -75203.2440 -75203.2440 0.0000 -4583.2601 -4538.7231 329585.6008 -4583.2601 -4538.7231 LINE MINIMIZER BRACKET: DX 0.00064306 0.00128612 DU -2.82938 21.4684 DUDX -11302.3 2673.29 30716 PRESSURE: 1064 -4595.34 -158.148 -99.628 -158.148 -4636.72 62.7834 -99.628 62.7834 -4247.23 GPRESSURE: 1064 -4617.33 -154.276 -104.635 -160.205 -4646.06 68.0951 -100.971 67.1166 -4258.49 ENERGY: 1064 2497.0448 3593.1201 5654.9979 11.3711 -88647.9783 1666.5639 0.0000 0.0000 0.0000 -75224.8804 0.0000 -75224.8804 -75224.8804 0.0000 -4493.0958 -4507.2942 329585.6008 -4493.0958 -4507.2942 LINE MINIMIZER BRACKET: DX 0.000521539 0.000121522 DU -2.99733 0.167944 DUDX -11302.3 30.4545 2673.29 PRESSURE: 1065 -4592.02 -157.49 -100.461 -157.49 -4633.94 62.7679 -100.461 62.7679 -4244.25 GPRESSURE: 1065 -4615.95 -153.576 -105.254 -159.386 -4644.99 68.2466 -101.721 67.1089 -4257.55 ENERGY: 1065 2496.0429 3592.8236 5655.0159 11.3396 -88646.6204 1666.5336 0.0000 0.0000 0.0000 -75224.8649 0.0000 -75224.8649 -75224.8649 0.0000 -4490.0699 -4506.1627 329585.6008 -4490.0699 -4506.1627 LINE MINIMIZER BRACKET: DX 5.21539e-05 0.000121522 DU -0.0154273 0.167944 DUDX -1103.42 30.4545 2673.29 PRESSURE: 1066 -4595.01 -158.083 -99.7047 -158.083 -4636.45 62.7821 -99.7047 62.7821 -4246.95 GPRESSURE: 1066 -4617.2 -154.207 -104.69 -160.124 -4645.96 68.1107 -101.039 67.1163 -4258.41 ENERGY: 1066 2496.9429 3593.0898 5654.9997 11.3679 -88647.8499 1666.5607 0.0000 0.0000 0.0000 -75224.8889 0.0000 -75224.8889 -75224.8889 0.0000 -4492.8009 -4507.1894 329585.6008 -4492.8009 -4507.1894 LINE MINIMIZER BRACKET: DX 4.69385e-05 5.21539e-06 DU -0.0239548 0.00852749 DUDX -1103.42 -82.9088 30.4545 PRESSURE: 1067 -4595.04 -158.09 -99.6994 -158.09 -4636.47 62.7822 -99.6994 62.7822 -4246.97 GPRESSURE: 1067 -4617.21 -154.213 -104.687 -160.132 -4645.97 68.1091 -101.034 67.1161 -4258.41 ENERGY: 1067 2496.9531 3593.0928 5654.9995 11.3682 -88647.8612 1666.5610 0.0000 0.0000 0.0000 -75224.8866 0.0000 -75224.8866 -75224.8866 0.0000 -4492.8287 -4507.1983 329585.6008 -4492.8287 -4507.1983 LINE MINIMIZER BRACKET: DX 4.69385e-05 5.21539e-07 DU -0.0239548 0.00231957 DUDX -1103.42 -82.9088 -71.5783 PRESSURE: 1068 -4595.01 -158.083 -99.7047 -158.083 -4636.45 62.7821 -99.7047 62.7821 -4246.95 GPRESSURE: 1068 -4617.2 -154.207 -104.69 -160.124 -4645.96 68.1107 -101.039 67.1163 -4258.41 ENERGY: 1068 2496.9429 3593.0898 5654.9997 11.3679 -88647.8499 1666.5607 0.0000 0.0000 0.0000 -75224.8889 0.0000 -75224.8889 -75224.8889 0.0000 -4492.8009 -4507.1894 329585.6008 -4492.8009 -4507.1894 LINE MINIMIZER REDUCING GRADIENT FROM 20886.6 TO 20.8866 PRESSURE: 1069 -4632.25 -151.593 -104.245 -151.593 -4668.63 64.1252 -104.245 64.1252 -4282.19 GPRESSURE: 1069 -4615.63 -148.221 -107.273 -154.211 -4643.94 69.2474 -103.931 68.3171 -4257.14 ENERGY: 1069 2506.2470 3594.3082 5654.4450 11.3813 -88666.1581 1664.9448 0.0000 0.0000 0.0000 -75234.8317 0.0000 -75234.8317 -75234.8317 0.0000 -4527.6896 -4505.5675 329585.6008 -4527.6896 -4505.5675 PRESSURE: 1070 -4672.11 -145.004 -108.874 -145.004 -4703.44 65.401 -108.874 65.401 -4320.27 GPRESSURE: 1070 -4614.24 -142.197 -109.945 -148.239 -4642.26 70.3334 -106.92 69.4839 -4256.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2520.6504 3597.3582 5653.9749 11.5833 -88684.5442 1663.8546 0.0000 0.0000 0.0000 -75237.1227 0.0000 -75237.1227 -75237.1227 0.0000 -4565.2713 -4504.2463 329585.6008 -4565.2713 -4504.2463 PRESSURE: 1071 -4759.41 -131.952 -118.063 -131.952 -4781.01 67.6132 -118.063 67.6132 -4405.13 GPRESSURE: 1071 -4611.76 -130.438 -115.21 -136.559 -4639.97 72.2479 -112.831 71.5803 -4255.82 ENERGY: 1071 2564.7744 3608.9668 5653.3281 12.5592 -88721.5439 1663.2481 0.0000 0.0000 0.0000 -75218.6673 0.0000 -75218.6673 -75218.6673 0.0000 -4648.5146 -4502.5142 329585.6008 -4648.5146 -4502.5142 LINE MINIMIZER BRACKET: DX 0.000660345 0.00132069 DU -2.29107 18.4554 DUDX -9274.39 2363.15 25735.2 PRESSURE: 1072 -4663.83 -146.355 -107.932 -146.355 -4696.12 65.1489 -107.932 65.1489 -4312.33 GPRESSURE: 1072 -4614.51 -143.429 -109.4 -149.46 -4642.51 70.1165 -106.311 69.2524 -4256.4 ENERGY: 1072 2517.3205 3596.5923 5654.0629 11.5271 -88680.8014 1664.0331 0.0000 0.0000 0.0000 -75237.2656 0.0000 -75237.2656 -75237.2656 0.0000 -4557.4265 -4504.4758 329585.6008 -4557.4265 -4504.4758 LINE MINIMIZER BRACKET: DX 0.000526573 0.000133772 DU -2.43394 0.142873 DUDX -9274.39 3.09864 2363.15 LINE MINIMIZER REDUCING GRADIENT FROM 20849.6 TO 20.8496 PRESSURE: 1073 -4648.27 -152.216 -106.399 -152.216 -4674.89 61.2289 -106.399 61.2289 -4278.78 GPRESSURE: 1073 -4613.91 -150.573 -108.81 -154.732 -4640.92 64.1147 -105.947 64.3589 -4242.03 ENERGY: 1073 2509.4944 3591.8492 5653.7504 11.2966 -88675.6552 1662.3894 0.0000 0.0000 0.0000 -75246.8752 0.0000 -75246.8752 -75246.8752 0.0000 -4533.9831 -4498.9539 329585.6008 -4533.9831 -4498.9539 PRESSURE: 1074 -4635.02 -158.12 -104.827 -158.12 -4655.9 57.1929 -104.827 57.1929 -4248.06 GPRESSURE: 1074 -4613.37 -157.834 -108.17 -160.113 -4639.34 57.9745 -105.536 59.3397 -4228.17 ENERGY: 1074 2505.9351 3588.8488 5653.5250 11.2216 -88670.5652 1661.2053 0.0000 0.0000 0.0000 -75249.8293 0.0000 -75249.8293 -75249.8293 0.0000 -4512.9919 -4493.6266 329585.6008 -4512.9919 -4493.6266 PRESSURE: 1075 -4615.47 -169.735 -102.097 -169.735 -4624.32 49.0704 -102.097 49.0704 -4194.94 GPRESSURE: 1075 -4612.47 -172.412 -107.27 -170.905 -4635.92 45.566 -105.079 49.2196 -4201.88 ENERGY: 1075 2511.5700 3588.0686 5653.3410 11.5322 -88660.4462 1660.2122 0.0000 0.0000 0.0000 -75235.7222 0.0000 -75235.7222 -75235.7222 0.0000 -4478.2439 -4483.4262 329585.6008 -4478.2439 -4483.4262 LINE MINIMIZER BRACKET: DX 0.000617882 0.00123576 DU -2.95412 14.1071 DUDX -10086.4 651.604 22064.5 PRESSURE: 1076 -4636.27 -157.538 -104.974 -157.538 -4657.69 57.5921 -104.974 57.5921 -4251.03 GPRESSURE: 1076 -4613.45 -157.111 -108.225 -159.581 -4639.49 58.5865 -105.566 59.8393 -4229.55 ENERGY: 1076 2506.0994 3589.0705 5653.5436 11.2221 -88671.0831 1661.3031 0.0000 0.0000 0.0000 -75249.8444 0.0000 -75249.8444 -75249.8444 0.0000 -4514.9941 -4494.1642 329585.6008 -4514.9941 -4494.1642 LINE MINIMIZER BRACKET: DX 0.000556094 6.17882e-05 DU -2.96922 0.0151067 DUDX -10086.4 -421.256 651.604 PRESSURE: 1077 -4635.87 -157.721 -104.913 -157.721 -4657.12 57.4648 -104.913 57.4648 -4250.09 GPRESSURE: 1077 -4613.43 -157.338 -108.193 -159.749 -4639.45 58.392 -105.542 59.6797 -4229.12 ENERGY: 1077 2506.0428 3588.9985 5653.5376 11.2218 -88670.9228 1661.2717 0.0000 0.0000 0.0000 -75249.8504 0.0000 -75249.8504 -75249.8504 0.0000 -4514.3621 -4493.9984 329585.6008 -4514.3621 -4493.9984 LINE MINIMIZER BRACKET: DX 1.95484e-05 4.22398e-05 DU -0.00595295 0.0210597 DUDX -421.256 -81.8045 651.604 PRESSURE: 1078 -4635.79 -157.755 -104.906 -157.755 -4657 57.4376 -104.906 57.4376 -4249.89 GPRESSURE: 1078 -4613.42 -157.382 -108.192 -159.78 -4639.44 58.3504 -105.543 59.6455 -4229.03 ENERGY: 1078 2506.0312 3588.9831 5653.5364 11.2217 -88670.8879 1661.2649 0.0000 0.0000 0.0000 -75249.8506 0.0000 -75249.8506 -75249.8506 0.0000 -4514.2257 -4493.9620 329585.6008 -4514.2257 -4493.9620 LINE MINIMIZER BRACKET: DX 4.22398e-06 3.80158e-05 DU -0.000239659 0.0212994 DUDX -81.8045 -8.43638 651.604 LINE MINIMIZER REDUCING GRADIENT FROM 21076.3 TO 21.0763 PRESSURE: 1079 -4603.78 -158.788 -103.068 -158.788 -4636.9 63.823 -103.068 63.823 -4239.82 GPRESSURE: 1079 -4613.98 -159.071 -107.273 -159.993 -4650.45 60.4479 -103.453 62.5338 -4248.16 ENERGY: 1079 2494.1503 3584.9028 5653.2917 11.1463 -88662.8769 1660.6790 0.0000 0.0000 0.0000 -75258.7068 0.0000 -75258.7068 -75258.7068 0.0000 -4493.5018 -4504.1963 329585.6008 -4493.5018 -4504.1963 PRESSURE: 1080 -4574.2 -159.771 -101.396 -159.771 -4619 70.3669 -101.396 70.3669 -4232.49 GPRESSURE: 1080 -4614.73 -160.761 -106.43 -160.21 -4661.51 62.698 -101.453 65.5994 -4267.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2487.0558 3582.4981 5653.1455 11.1829 -88654.9283 1660.5523 0.0000 0.0000 0.0000 -75260.4938 0.0000 -75260.4938 -75260.4938 0.0000 -4475.2290 -4514.6819 329585.6008 -4475.2290 -4514.6819 PRESSURE: 1081 -4522.04 -161.594 -98.2861 -161.594 -4590.29 83.5856 -98.2861 83.5856 -4226.25 GPRESSURE: 1081 -4616.47 -164.117 -104.724 -160.612 -4684.31 67.3221 -97.5063 71.9003 -4308.93 ENERGY: 1081 2487.2522 3582.7242 5653.1523 11.6056 -88639.3533 1661.6815 0.0000 0.0000 0.0000 -75242.9375 0.0000 -75242.9375 -75242.9375 0.0000 -4446.1936 -4536.5703 329585.6008 -4446.1936 -4536.5703 LINE MINIMIZER BRACKET: DX 0.000588832 0.00117766 DU -1.78696 17.5563 DUDX -9106.28 2888.88 26955.1 PRESSURE: 1082 -4581.23 -159.554 -101.809 -159.554 -4623.17 68.7619 -101.809 68.7619 -4234.06 GPRESSURE: 1082 -4614.57 -160.369 -106.652 -160.177 -4658.82 62.1406 -101.953 64.8424 -4263 ENERGY: 1082 2488.3442 3582.9299 5653.1719 11.1635 -88656.8864 1660.5408 0.0000 0.0000 0.0000 -75260.7361 0.0000 -75260.7361 -75260.7361 0.0000 -4479.4887 -4512.1315 329585.6008 -4479.4887 -4512.1315 LINE MINIMIZER BRACKET: DX 0.000445249 0.000143583 DU -2.02931 0.242358 DUDX -9106.28 -38.4212 2888.88 PRESSURE: 1083 -4580.52 -159.579 -101.77 -159.579 -4622.74 68.924 -101.77 68.924 -4233.91 GPRESSURE: 1083 -4614.58 -160.411 -106.632 -160.183 -4659.07 62.1991 -101.905 64.9196 -4263.49 ENERGY: 1083 2488.2025 3582.8822 5653.1690 11.1651 -88656.6883 1660.5407 0.0000 0.0000 0.0000 -75260.7288 0.0000 -75260.7288 -75260.7288 0.0000 -4479.0537 -4512.3829 329585.6008 -4479.0537 -4512.3829 LINE MINIMIZER BRACKET: DX 0.000445249 1.43583e-05 DU -2.02931 0.00735137 DUDX -9106.28 -38.4212 254.19 PRESSURE: 1084 -4581.16 -159.554 -101.806 -159.554 -4623.12 68.7776 -101.806 68.7776 -4234.05 GPRESSURE: 1084 -4614.57 -160.371 -106.651 -160.175 -4658.84 62.1459 -101.949 64.8495 -4263.05 ENERGY: 1084 2488.3299 3582.9251 5653.1716 11.1636 -88656.8663 1660.5408 0.0000 0.0000 0.0000 -75260.7354 0.0000 -75260.7354 -75260.7354 0.0000 -4479.4449 -4512.1564 329585.6008 -4479.4449 -4512.1564 LINE MINIMIZER BRACKET: DX 0.000445249 1.43583e-06 DU -2.02931 0.000773061 DUDX -9106.28 -38.4212 -9.15492 PRESSURE: 1085 -4581.23 -159.554 -101.809 -159.554 -4623.17 68.7619 -101.809 68.7619 -4234.06 GPRESSURE: 1085 -4614.57 -160.369 -106.652 -160.177 -4658.82 62.1406 -101.953 64.8424 -4263 ENERGY: 1085 2488.3442 3582.9299 5653.1719 11.1635 -88656.8864 1660.5408 0.0000 0.0000 0.0000 -75260.7361 0.0000 -75260.7361 -75260.7361 0.0000 -4479.4887 -4512.1315 329585.6008 -4479.4887 -4512.1315 LINE MINIMIZER REDUCING GRADIENT FROM 19109.7 TO 19.1097 PRESSURE: 1086 -4600.64 -158.858 -103.171 -158.858 -4638.29 65.5485 -103.171 65.5485 -4238.91 GPRESSURE: 1086 -4623.6 -157.39 -107.777 -158.346 -4661.35 59.9972 -103.563 62.3174 -4255.73 ENERGY: 1086 2492.8980 3582.8752 5653.0022 11.0952 -88669.2115 1659.9402 0.0000 0.0000 0.0000 -75269.4006 0.0000 -75269.4006 -75269.4006 0.0000 -4492.6129 -4513.5641 329585.6008 -4492.6129 -4513.5641 PRESSURE: 1087 -4622.1 -157.95 -104.475 -157.95 -4655.46 62.339 -104.475 62.339 -4245.97 GPRESSURE: 1087 -4632.85 -154.222 -108.885 -156.331 -4664.02 57.8538 -105.143 59.8023 -4248.81 ENERGY: 1087 2500.6760 3584.2526 5652.9433 11.1700 -88681.6751 1659.7437 0.0000 0.0000 0.0000 -75272.8895 0.0000 -75272.8895 -75272.8895 0.0000 -4507.8446 -4515.2266 329585.6008 -4507.8446 -4515.2266 PRESSURE: 1088 -4670.3 -155.68 -106.775 -155.68 -4696.21 56.2 -106.775 56.2 -4266.44 GPRESSURE: 1088 -4651.07 -147.517 -110.873 -151.948 -4670.01 53.8346 -108.072 55.0617 -4235.7 ENERGY: 1088 2525.9325 3591.3039 5653.1131 11.7245 -88706.7528 1660.5713 0.0000 0.0000 0.0000 -75264.1076 0.0000 -75264.1076 -75264.1076 0.0000 -4544.3161 -4518.9250 329585.6008 -4544.3161 -4518.9250 LINE MINIMIZER BRACKET: DX 0.000592758 0.00118552 DU -3.48893 8.78189 DUDX -10262.8 -1430.77 16200.4 PRESSURE: 1089 -4626.62 -157.758 -104.691 -157.758 -4659.14 61.748 -104.691 61.748 -4247.65 GPRESSURE: 1089 -4634.7 -153.58 -109.067 -155.921 -4664.57 57.4751 -105.419 59.3507 -4247.47 ENERGY: 1089 2502.6190 3584.7000 5652.9439 11.2016 -88684.1757 1659.7531 0.0000 0.0000 0.0000 -75272.9583 0.0000 -75272.9583 -75272.9583 0.0000 -4511.1336 -4515.5777 329585.6008 -4511.1336 -4515.5777 LINE MINIMIZER BRACKET: DX 0.000118552 0.00106696 DU -0.0687532 8.85065 DUDX -1430.77 333.989 16200.4 PRESSURE: 1090 -4625.78 -157.803 -104.652 -157.803 -4658.46 61.8566 -104.652 61.8566 -4247.34 GPRESSURE: 1090 -4634.36 -153.707 -109.033 -156.006 -4664.47 57.5439 -105.369 59.4341 -4247.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2502.2543 3584.6139 5652.9435 11.1954 -88683.7196 1659.7501 0.0000 0.0000 0.0000 -75272.9623 0.0000 -75272.9623 -75272.9623 0.0000 -4510.5277 -4515.5135 329585.6008 -4510.5277 -4515.5135 LINE MINIMIZER BRACKET: DX 9.68897e-05 2.16618e-05 DU -0.0727677 0.00401447 DUDX -1430.77 11.5827 333.989 LINE MINIMIZER REDUCING GRADIENT FROM 19941.4 TO 19.9414 PRESSURE: 1091 -4655.48 -158.843 -104.916 -158.843 -4687.97 61.8105 -104.916 61.8105 -4289.91 GPRESSURE: 1091 -4637.15 -155.339 -108.355 -157.537 -4666.59 59.7009 -105.921 60.4698 -4261.67 ENERGY: 1091 2507.9493 3586.6320 5652.8822 11.2739 -88699.9933 1660.1294 0.0000 0.0000 0.0000 -75281.1263 0.0000 -75281.1263 -75281.1263 0.0000 -4544.4517 -4521.8051 329585.6008 -4544.4517 -4521.8051 PRESSURE: 1092 -4687.31 -159.978 -105.2 -159.978 -4719.5 61.6835 -105.2 61.6835 -4334.74 GPRESSURE: 1092 -4640.21 -157.048 -107.669 -159.15 -4668.83 61.7769 -106.48 61.4224 -4276.02 ENERGY: 1092 2517.5271 3590.0973 5652.8690 11.3966 -88716.3497 1660.8836 0.0000 0.0000 0.0000 -75283.5760 0.0000 -75283.5760 -75283.5760 0.0000 -4580.5167 -4528.3537 329585.6008 -4580.5167 -4528.3537 PRESSURE: 1093 -4757.65 -162.299 -105.798 -162.299 -4788.75 61.2993 -105.798 61.2993 -4430.47 GPRESSURE: 1093 -4647.4 -160.494 -106.269 -162.417 -4673.78 65.8114 -107.585 63.2175 -4305.17 ENERGY: 1093 2548.3641 3601.3589 5652.9853 11.7772 -88749.2104 1663.5210 0.0000 0.0000 0.0000 -75271.2039 0.0000 -75271.2039 -75271.2039 0.0000 -4658.9526 -4542.1146 329585.6008 -4658.9526 -4542.1146 LINE MINIMIZER BRACKET: DX 0.000553632 0.00110726 DU -2.44968 12.3721 DUDX -9582.35 788.246 21574 PRESSURE: 1094 -4683.99 -159.872 -105.187 -159.872 -4716.28 61.7025 -105.187 61.7025 -4330.14 GPRESSURE: 1094 -4639.85 -156.886 -107.755 -158.997 -4668.63 61.5758 -106.439 61.3335 -4274.55 ENERGY: 1094 2516.3944 3589.6858 5652.8682 11.3824 -88714.7020 1660.7913 0.0000 0.0000 0.0000 -75283.5800 0.0000 -75283.5800 -75283.5800 0.0000 -4576.8041 -4527.6772 329585.6008 -4576.8041 -4527.6772 LINE MINIMIZER BRACKET: DX 0.000498269 5.53632e-05 DU -2.45367 0.00399527 DUDX -9582.35 -249.48 788.246 PRESSURE: 1095 -4685.27 -159.912 -105.188 -159.912 -4717.52 61.6995 -105.188 61.6995 -4331.92 GPRESSURE: 1095 -4639.99 -156.947 -107.717 -159.056 -4668.7 61.6579 -106.45 61.3727 -4275.12 ENERGY: 1095 2516.8291 3589.8437 5652.8685 11.3878 -88715.3361 1660.8266 0.0000 0.0000 0.0000 -75283.5805 0.0000 -75283.5805 -75283.5805 0.0000 -4578.2358 -4527.9334 329585.6008 -4578.2358 -4527.9334 LINE MINIMIZER BRACKET: DX 2.14709e-05 3.38923e-05 DU -0.000488374 0.00448364 DUDX -249.48 152.874 788.246 PRESSURE: 1096 -4684.72 -159.894 -105.191 -159.894 -4716.99 61.7004 -105.191 61.7004 -4331.16 GPRESSURE: 1096 -4639.93 -156.921 -107.737 -159.03 -4668.69 61.6221 -106.45 61.3548 -4274.88 ENERGY: 1096 2516.6391 3589.7747 5652.8683 11.3855 -88715.0695 1660.8112 0.0000 0.0000 0.0000 -75283.5907 0.0000 -75283.5907 -75283.5907 0.0000 -4577.6232 -4527.8333 329585.6008 -4577.6232 -4527.8333 LINE MINIMIZER BRACKET: DX 1.21259e-05 9.34504e-06 DU -0.010685 0.0101966 DUDX -249.48 -22.2281 152.874 PRESSURE: 1097 -4684.77 -159.897 -105.191 -159.897 -4717.05 61.6988 -105.191 61.6988 -4331.23 GPRESSURE: 1097 -4639.94 -156.924 -107.735 -159.034 -4668.69 61.6242 -106.45 61.355 -4274.91 ENERGY: 1097 2516.6581 3589.7816 5652.8683 11.3857 -88715.0962 1660.8127 0.0000 0.0000 0.0000 -75283.5898 0.0000 -75283.5898 -75283.5898 0.0000 -4577.6845 -4527.8435 329585.6008 -4577.6845 -4527.8435 LINE MINIMIZER BRACKET: DX 1.21259e-05 9.34504e-07 DU -0.010685 0.000898794 DUDX -249.48 -22.2281 -4.71771 PRESSURE: 1098 -4684.72 -159.894 -105.191 -159.894 -4716.99 61.7004 -105.191 61.7004 -4331.16 GPRESSURE: 1098 -4639.93 -156.921 -107.737 -159.03 -4668.69 61.6221 -106.45 61.3548 -4274.88 ENERGY: 1098 2516.6391 3589.7747 5652.8683 11.3855 -88715.0695 1660.8112 0.0000 0.0000 0.0000 -75283.5907 0.0000 -75283.5907 -75283.5907 0.0000 -4577.6232 -4527.8333 329585.6008 -4577.6232 -4527.8333 LINE MINIMIZER REDUCING GRADIENT FROM 17655.7 TO 17.6557 PRESSURE: 1099 -4665.04 -157.106 -110.436 -157.106 -4703.61 61.5027 -110.436 61.5027 -4301.43 GPRESSURE: 1099 -4631.56 -156.982 -113.313 -157.777 -4669.03 61.7277 -110.957 61.7464 -4263.75 ENERGY: 1099 2509.7104 3588.9123 5652.5498 11.3159 -88714.4356 1661.1396 0.0000 0.0000 0.0000 -75290.8076 0.0000 -75290.8076 -75290.8076 0.0000 -4556.6928 -4521.4458 329585.6008 -4556.6928 -4521.4458 PRESSURE: 1100 -4647.44 -154.323 -115.544 -154.323 -4692.35 61.3727 -115.544 61.3727 -4273.65 GPRESSURE: 1100 -4623.66 -157.067 -118.756 -156.556 -4669.79 61.9003 -115.335 62.2108 -4252.99 TIMING: 1100 CPU: 11.6332, 0.00971888/step Wall: 11.6332, 0.0097189/step, 0.00782911 hours remaining, 3646.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 2506.4893 3589.3442 5652.2984 11.3304 -88713.9797 1661.8015 0.0000 0.0000 0.0000 -75292.7158 0.0000 -75292.7158 -75292.7158 0.0000 -4537.8133 -4515.4816 329585.6008 -4537.8133 -4515.4816 PRESSURE: 1101 -4617.7 -148.976 -125.754 -148.976 -4675.72 61.0089 -125.754 61.0089 -4223.63 GPRESSURE: 1101 -4608.54 -157.523 -129.633 -154.397 -4672.07 62.1383 -124.101 63.0338 -4232.24 ENERGY: 1101 2511.1703 3594.0811 5652.0017 11.6129 -88713.1594 1664.1349 0.0000 0.0000 0.0000 -75280.1585 0.0000 -75280.1585 -75280.1585 0.0000 -4505.6818 -4504.2826 329585.6008 -4505.6818 -4504.2826 LINE MINIMIZER BRACKET: DX 0.000567676 0.00113535 DU -1.9082 12.5573 DUDX -8073.01 1510.96 20688.7 PRESSURE: 1102 -4650.09 -154.744 -114.774 -154.744 -4693.98 61.4266 -114.774 61.4266 -4277.86 GPRESSURE: 1102 -4624.92 -157.043 -117.931 -156.732 -4669.67 61.9073 -114.677 62.1723 -4254.67 ENERGY: 1102 2506.7459 3589.1925 5652.3329 11.3227 -88714.0722 1661.6770 0.0000 0.0000 0.0000 -75292.8012 0.0000 -75292.8012 -75292.8012 0.0000 -4540.6455 -4516.4177 329585.6008 -4540.6455 -4516.4177 LINE MINIMIZER BRACKET: DX 0.000479656 8.802e-05 DU -1.99362 0.0854168 DUDX -8073.01 24.6645 1510.96 PRESSURE: 1103 -4651.53 -154.976 -114.351 -154.976 -4694.87 61.4361 -114.351 61.4361 -4280.16 GPRESSURE: 1103 -4625.57 -157.034 -117.48 -156.833 -4669.59 61.8916 -114.316 62.1309 -4255.56 ENERGY: 1103 2506.9232 3589.1230 5652.3524 11.3193 -88714.1050 1661.6125 0.0000 0.0000 0.0000 -75292.7747 0.0000 -75292.7747 -75292.7747 0.0000 -4542.1870 -4516.9109 329585.6008 -4542.1870 -4516.9109 LINE MINIMIZER BRACKET: DX 4.79656e-05 8.802e-05 DU -0.0265515 0.0854168 DUDX -785.082 24.6645 1510.96 PRESSURE: 1104 -4650.24 -154.768 -114.732 -154.768 -4694.07 61.4222 -114.732 61.4222 -4278.09 GPRESSURE: 1104 -4624.99 -157.043 -117.886 -156.743 -4669.67 61.9002 -114.641 62.1629 -4254.75 ENERGY: 1104 2506.7624 3589.1851 5652.3349 11.3223 -88714.0785 1661.6704 0.0000 0.0000 0.0000 -75292.8034 0.0000 -75292.8034 -75292.8034 0.0000 -4540.8027 -4516.4704 329585.6008 -4540.8027 -4516.4704 LINE MINIMIZER BRACKET: DX 4.3169e-05 4.79656e-06 DU -0.0286797 0.00212816 DUDX -785.082 -56.3259 24.6645 PRESSURE: 1105 -4650.23 -154.767 -114.735 -154.767 -4694.06 61.4237 -114.735 61.4237 -4278.07 GPRESSURE: 1105 -4624.98 -157.045 -117.89 -156.744 -4669.67 61.9019 -114.644 62.1649 -4254.75 ENERGY: 1105 2506.7608 3589.1859 5652.3347 11.3223 -88714.0781 1661.6711 0.0000 0.0000 0.0000 -75292.8034 0.0000 -75292.8034 -75292.8034 0.0000 -4540.7872 -4516.4654 329585.6008 -4540.7872 -4516.4654 LINE MINIMIZER BRACKET: DX 4.79656e-07 4.3169e-06 DU -2.21668e-05 0.00215032 DUDX -56.3259 -48.236 24.6645 PRESSURE: 1106 -4650.21 -154.765 -114.739 -154.765 -4694.06 61.4236 -114.739 61.4236 -4278.05 GPRESSURE: 1106 -4624.97 -157.046 -117.894 -156.744 -4669.67 61.9021 -114.648 62.1653 -4254.74 ENERGY: 1106 2506.7593 3589.1865 5652.3345 11.3224 -88714.0780 1661.6716 0.0000 0.0000 0.0000 -75292.8037 0.0000 -75292.8037 -75292.8037 0.0000 -4540.7736 -4516.4611 329585.6008 -4540.7736 -4516.4611 LINE MINIMIZER BRACKET: DX 4.3169e-07 3.88521e-06 DU -0.000293027 0.00244335 DUDX -48.236 -40.9454 24.6645 PRESSURE: 1107 -4650.2 -154.762 -114.741 -154.762 -4694.05 61.4251 -114.741 61.4251 -4278.03 GPRESSURE: 1107 -4624.97 -157.044 -117.896 -156.741 -4669.67 61.9038 -114.648 62.1672 -4254.73 ENERGY: 1107 2506.7579 3589.1871 5652.3343 11.3224 -88714.0759 1661.6722 0.0000 0.0000 0.0000 -75292.8019 0.0000 -75292.8019 -75292.8019 0.0000 -4540.7590 -4516.4551 329585.6008 -4540.7590 -4516.4551 LINE MINIMIZER BRACKET: DX 4.3169e-07 3.88521e-07 DU -0.000293027 0.00172224 DUDX -48.236 -40.9454 -34.3745 PRESSURE: 1108 -4650.21 -154.765 -114.739 -154.765 -4694.06 61.4236 -114.739 61.4236 -4278.05 GPRESSURE: 1108 -4624.97 -157.046 -117.894 -156.744 -4669.67 61.9021 -114.648 62.1653 -4254.74 ENERGY: 1108 2506.7593 3589.1865 5652.3345 11.3224 -88714.0780 1661.6716 0.0000 0.0000 0.0000 -75292.8037 0.0000 -75292.8037 -75292.8037 0.0000 -4540.7736 -4516.4611 329585.6008 -4540.7736 -4516.4611 LINE MINIMIZER REDUCING GRADIENT FROM 17080.9 TO 17.0809 PRESSURE: 1109 -4630.15 -155.456 -109.013 -155.456 -4666.64 61.0898 -109.013 61.0898 -4242.8 GPRESSURE: 1109 -4634.04 -158.615 -113.052 -157.549 -4672.43 60.9576 -107.839 61.9727 -4253.15 ENERGY: 1109 2497.2444 3588.2953 5651.8833 11.2969 -88709.5956 1660.9569 0.0000 0.0000 0.0000 -75299.9188 0.0000 -75299.9188 -75299.9188 0.0000 -4513.1979 -4519.8693 329585.6008 -4513.1979 -4519.8693 PRESSURE: 1110 -4611.88 -156.112 -103.33 -156.112 -4640.99 60.799 -103.33 60.799 -4209.39 GPRESSURE: 1110 -4643.4 -160.198 -108.206 -158.355 -4675.45 60.0773 -101.057 61.8477 -4251.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2490.7996 3588.4191 5651.5013 11.4080 -88705.2250 1660.5344 0.0000 0.0000 0.0000 -75302.5626 0.0000 -75302.5626 -75302.5626 0.0000 -4487.4215 -4523.5842 329585.6008 -4487.4215 -4523.5842 PRESSURE: 1111 -4580.57 -157.476 -91.9582 -157.476 -4594.79 60.3852 -91.9582 60.3852 -4147.42 GPRESSURE: 1111 -4662.91 -163.554 -98.3834 -160.144 -4682.12 58.5473 -87.4567 61.8236 -4249.73 ENERGY: 1111 2487.0943 3591.7185 5650.9420 12.0342 -88696.5279 1660.5680 0.0000 0.0000 0.0000 -75294.1709 0.0000 -75294.1709 -75294.1709 0.0000 -4440.9240 -4531.5851 329585.6008 -4440.9240 -4531.5851 LINE MINIMIZER BRACKET: DX 0.00055119 0.00110238 DU -2.64379 8.39162 DUDX -8824.15 -581.347 15876 PRESSURE: 1112 -4608.42 -156.264 -102.189 -156.264 -4636.09 60.7152 -102.189 60.7152 -4202.91 GPRESSURE: 1112 -4645.29 -160.542 -107.227 -158.541 -4676.11 59.8802 -99.6969 61.7985 -4251.67 ENERGY: 1112 2489.8785 3588.5658 5651.4331 11.4465 -88704.3575 1660.4850 0.0000 0.0000 0.0000 -75302.5486 0.0000 -75302.5486 -75302.5486 0.0000 -4482.4742 -4524.3565 329585.6008 -4482.4742 -4524.3565 LINE MINIMIZER BRACKET: DX 0.00055119 0.000110238 DU -2.64379 0.0139633 DUDX -8824.15 -581.347 1065.91 PRESSURE: 1113 -4610.44 -156.183 -102.861 -156.183 -4638.95 60.7619 -102.861 60.7619 -4206.69 GPRESSURE: 1113 -4644.17 -160.348 -107.803 -158.439 -4675.7 59.9946 -100.497 61.8256 -4251.77 ENERGY: 1113 2490.4066 3588.4744 5651.4730 11.4231 -88704.8524 1660.5127 0.0000 0.0000 0.0000 -75302.5625 0.0000 -75302.5625 -75302.5625 0.0000 -4485.3631 -4523.8807 329585.6008 -4485.3631 -4523.8807 LINE MINIMIZER BRACKET: DX 0.00055119 4.5258e-05 DU -2.64379 3.98294e-05 DUDX -8824.15 -581.347 95.1503 LINE MINIMIZER REDUCING GRADIENT FROM 18959.2 TO 18.9592 PRESSURE: 1114 -4608.32 -156.03 -110.948 -156.03 -4640.82 58.2964 -110.948 58.2964 -4217.49 GPRESSURE: 1114 -4638.89 -160.647 -113.812 -157.807 -4673.49 56.6997 -107.342 57.8499 -4252.49 ENERGY: 1114 2492.3188 3589.1201 5651.1067 11.4420 -88714.0891 1660.1928 0.0000 0.0000 0.0000 -75309.9088 0.0000 -75309.9088 -75309.9088 0.0000 -4488.8742 -4521.6214 329585.6008 -4488.8742 -4521.6214 PRESSURE: 1115 -4608.07 -155.789 -118.983 -155.789 -4644.37 55.7819 -118.983 55.7819 -4230.2 GPRESSURE: 1115 -4633.91 -160.879 -119.748 -157.118 -4671.36 53.343 -114.12 53.8254 -4253.58 ENERGY: 1115 2497.2791 3590.8469 5650.7860 11.5207 -88723.3814 1660.1568 0.0000 0.0000 0.0000 -75312.7920 0.0000 -75312.7920 -75312.7920 0.0000 -4494.2118 -4519.6180 329585.6008 -4494.2118 -4519.6180 PRESSURE: 1116 -4612.61 -155.359 -135.131 -155.359 -4656.79 50.99 -135.131 50.99 -4261.22 GPRESSURE: 1116 -4624.28 -161.462 -131.648 -155.845 -4667.65 46.8095 -127.734 45.9892 -4256.76 ENERGY: 1116 2516.3413 3597.5532 5650.2870 11.8631 -88741.9987 1660.9382 0.0000 0.0000 0.0000 -75305.0159 0.0000 -75305.0159 -75305.0159 0.0000 -4510.2083 -4516.2274 329585.6008 -4510.2083 -4516.2274 LINE MINIMIZER BRACKET: DX 0.000504049 0.0010081 DU -2.8832 7.77608 DUDX -10074.3 -1180.73 16643.5 PRESSURE: 1117 -4608.23 -155.771 -120.59 -155.771 -4645.28 55.2855 -120.59 55.2855 -4232.99 GPRESSURE: 1117 -4632.94 -160.958 -120.935 -157.011 -4670.94 52.6758 -115.477 53.0253 -4253.86 ENERGY: 1117 2498.6368 3591.3222 5650.7275 11.5437 -88725.2455 1660.1837 0.0000 0.0000 0.0000 -75312.8316 0.0000 -75312.8316 -75312.8316 0.0000 -4495.4973 -4519.2469 329585.6008 -4495.4973 -4519.2469 LINE MINIMIZER BRACKET: DX 0.00010081 0.000907288 DU -0.0396428 7.81573 DUDX -1180.73 599.254 16643.5 PRESSURE: 1118 -4608.19 -155.771 -120.114 -155.771 -4644.98 55.4433 -120.114 55.4433 -4232.15 GPRESSURE: 1118 -4633.24 -160.929 -120.586 -157.037 -4671.05 52.8851 -115.076 53.2753 -4253.79 ENERGY: 1118 2498.2141 3591.1741 5650.7449 11.5365 -88724.6856 1660.1744 0.0000 0.0000 0.0000 -75312.8416 0.0000 -75312.8416 -75312.8416 0.0000 -4495.1052 -4519.3613 329585.6008 -4495.1052 -4519.3613 LINE MINIMIZER BRACKET: DX 7.03761e-05 3.04336e-05 DU -0.049637 0.00999418 DUDX -1180.73 61.9049 599.254 PRESSURE: 1119 -4608.17 -155.773 -120.002 -155.773 -4644.92 55.4812 -120.002 55.4812 -4231.97 GPRESSURE: 1119 -4633.31 -160.923 -120.504 -157.045 -4671.08 52.9351 -114.983 53.3346 -4253.78 ENERGY: 1119 2498.1179 3591.1405 5650.7490 11.5349 -88724.5603 1660.1724 0.0000 0.0000 0.0000 -75312.8457 0.0000 -75312.8457 -75312.8457 0.0000 -4495.0203 -4519.3924 329585.6008 -4495.0203 -4519.3924 LINE MINIMIZER BRACKET: DX 6.33385e-05 7.03761e-06 DU -0.0537672 0.00413025 DUDX -1180.73 -62.3394 61.9049 PRESSURE: 1120 -4608.18 -155.772 -120.013 -155.772 -4644.93 55.4795 -120.013 55.4795 -4231.99 GPRESSURE: 1120 -4633.31 -160.922 -120.512 -157.044 -4671.08 52.9322 -114.992 53.3307 -4253.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2498.1275 3591.1438 5650.7486 11.5350 -88724.5756 1660.1726 0.0000 0.0000 0.0000 -75312.8481 0.0000 -75312.8481 -75312.8481 0.0000 -4495.0320 -4519.3925 329585.6008 -4495.0320 -4519.3925 LINE MINIMIZER BRACKET: DX 7.03761e-07 6.33385e-06 DU -0.00238497 0.00651523 DUDX -62.3394 -49.9288 61.9049 PRESSURE: 1121 -4608.18 -155.774 -120.024 -155.774 -4644.93 55.4767 -120.024 55.4767 -4232.01 GPRESSURE: 1121 -4633.3 -160.925 -120.52 -157.045 -4671.08 52.9285 -115.001 53.326 -4253.79 ENERGY: 1121 2498.1361 3591.1468 5650.7482 11.5352 -88724.5862 1660.1727 0.0000 0.0000 0.0000 -75312.8471 0.0000 -75312.8471 -75312.8471 0.0000 -4495.0388 -4519.3889 329585.6008 -4495.0388 -4519.3889 LINE MINIMIZER BRACKET: DX 7.03761e-07 6.33385e-07 DU -0.00238497 0.00104762 DUDX -62.3394 -49.9288 -38.7463 PRESSURE: 1122 -4608.18 -155.772 -120.013 -155.772 -4644.93 55.4795 -120.013 55.4795 -4231.99 GPRESSURE: 1122 -4633.31 -160.922 -120.512 -157.044 -4671.08 52.9322 -114.992 53.3307 -4253.79 ENERGY: 1122 2498.1275 3591.1438 5650.7486 11.5350 -88724.5756 1660.1726 0.0000 0.0000 0.0000 -75312.8481 0.0000 -75312.8481 -75312.8481 0.0000 -4495.0320 -4519.3925 329585.6008 -4495.0320 -4519.3925 LINE MINIMIZER REDUCING GRADIENT FROM 19459.1 TO 19.4591 PRESSURE: 1123 -4635.28 -150.081 -120.604 -150.081 -4679.28 57.2958 -120.604 57.2958 -4251.61 GPRESSURE: 1123 -4633.84 -156.625 -119.667 -152.301 -4678.63 55.7506 -117.002 55.4205 -4245.6 ENERGY: 1123 2505.3010 3592.1313 5650.5636 11.2426 -88740.3378 1660.7029 0.0000 0.0000 0.0000 -75320.3965 0.0000 -75320.3965 -75320.3965 0.0000 -4522.0572 -4519.3544 329585.6008 -4522.0572 -4519.3544 PRESSURE: 1124 -4664.19 -144.41 -121.303 -144.41 -4715.39 59.1185 -121.303 59.1185 -4273.03 GPRESSURE: 1124 -4634.59 -152.346 -118.897 -147.571 -4686.28 58.6022 -119.09 57.5502 -4237.6 ENERGY: 1124 2515.0404 3594.1146 5650.4276 11.0245 -88756.1602 1661.5112 0.0000 0.0000 0.0000 -75324.0418 0.0000 -75324.0418 -75324.0418 0.0000 -4550.8725 -4519.4910 329585.6008 -4550.8725 -4519.4910 PRESSURE: 1125 -4727.01 -132.996 -122.788 -132.996 -4792.9 62.6228 -122.788 62.6228 -4321.5 GPRESSURE: 1125 -4636.3 -143.733 -117.339 -138.04 -4701.93 64.2458 -123.261 61.759 -4222.36 ENERGY: 1125 2542.2285 3601.0703 5650.3013 10.8116 -88787.9251 1663.9655 0.0000 0.0000 0.0000 -75319.5479 0.0000 -75319.5479 -75319.5479 0.0000 -4613.8011 -4520.1978 329585.6008 -4613.8011 -4520.1978 LINE MINIMIZER BRACKET: DX 0.000488584 0.000977169 DU -3.64537 4.49391 DUDX -11433.1 -3399.89 12695.8 PRESSURE: 1126 -4676.94 -141.979 -121.614 -141.979 -4731.27 59.8741 -121.614 59.8741 -4282.66 GPRESSURE: 1126 -4634.88 -150.504 -118.574 -145.537 -4689.57 59.8066 -119.985 58.4443 -4234.24 ENERGY: 1126 2519.9579 3595.2593 5650.3846 10.9543 -88762.8721 1661.9392 0.0000 0.0000 0.0000 -75324.3768 0.0000 -75324.3768 -75324.3768 0.0000 -4563.6254 -4519.5615 329585.6008 -4563.6254 -4519.5615 LINE MINIMIZER BRACKET: DX 0.000207673 0.000769496 DU -0.334994 4.8289 DUDX -3399.89 16.9799 12695.8 LINE MINIMIZER REDUCING GRADIENT FROM 16335.2 TO 16.3352 PRESSURE: 1127 -4664.09 -143.517 -120.111 -143.517 -4717.94 57.4968 -120.111 57.4968 -4263.28 GPRESSURE: 1127 -4634.95 -151.787 -117.04 -147.882 -4687.64 57.8233 -118.466 55.8886 -4231.53 ENERGY: 1127 2512.7550 3592.8609 5650.2309 10.8228 -88759.2998 1661.4327 0.0000 0.0000 0.0000 -75331.1973 0.0000 -75331.1973 -75331.1973 0.0000 -4548.4378 -4518.0387 329585.6008 -4548.4378 -4518.0387 PRESSURE: 1128 -4652.58 -145.012 -118.587 -145.012 -4706.07 55.1597 -118.587 55.1597 -4245.44 GPRESSURE: 1128 -4635.02 -153.017 -115.505 -150.174 -4685.81 55.8541 -116.962 53.3575 -4229.03 ENERGY: 1128 2507.5829 3591.3627 5650.1371 10.8296 -88755.7330 1661.1409 0.0000 0.0000 0.0000 -75334.6797 0.0000 -75334.6797 -75334.6797 0.0000 -4534.6953 -4516.6214 329585.6008 -4534.6953 -4516.6214 PRESSURE: 1129 -4633.78 -147.979 -115.531 -147.979 -4686.78 50.3321 -115.531 50.3321 -4214.27 GPRESSURE: 1129 -4635.42 -155.446 -112.481 -154.728 -4682.56 51.6802 -114.039 48.0756 -4224.54 ENERGY: 1129 2503.3368 3591.0679 5650.1262 11.2579 -88748.6689 1661.2019 0.0000 0.0000 0.0000 -75331.6781 0.0000 -75331.6781 -75331.6781 0.0000 -4511.6093 -4514.1731 329585.6008 -4511.6093 -4514.1731 LINE MINIMIZER BRACKET: DX 0.00051573 0.00103146 DU -3.48236 3.00156 DUDX -9924.01 -3512 9324.39 PRESSURE: 1130 -4646.89 -145.824 -117.788 -145.824 -4700.2 53.8613 -117.788 53.8613 -4236.25 GPRESSURE: 1130 -4635.11 -153.681 -114.708 -151.418 -4684.87 54.7455 -116.187 51.9431 -4227.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2505.6138 3590.9242 5650.1108 10.8919 -88753.7757 1661.0721 0.0000 0.0000 0.0000 -75335.1629 0.0000 -75335.1629 -75335.1629 0.0000 -4527.7806 -4515.8810 329585.6008 -4527.7806 -4515.8810 LINE MINIMIZER BRACKET: DX 0.000282037 0.000749423 DU -0.483187 3.48475 DUDX -3512 -4.04923 9324.39 LINE MINIMIZER REDUCING GRADIENT FROM 14700.2 TO 14.7002 PRESSURE: 1131 -4628.76 -145.327 -116.331 -145.327 -4683.66 58.7743 -116.331 58.7743 -4227.86 GPRESSURE: 1131 -4637.47 -152.538 -115.702 -150.907 -4687.89 59.4045 -116.718 55.5374 -4234.87 ENERGY: 1131 2499.0105 3588.0356 5649.9438 10.8988 -88750.3879 1661.2385 0.0000 0.0000 0.0000 -75341.2608 0.0000 -75341.2608 -75341.2608 0.0000 -4513.4289 -4520.0785 329585.6008 -4513.4289 -4520.0785 PRESSURE: 1132 -4611.91 -144.869 -114.923 -144.869 -4668.41 63.7174 -114.923 63.7174 -4220.92 GPRESSURE: 1132 -4639.97 -151.434 -116.72 -150.434 -4691.05 64.0978 -117.275 59.1611 -4242.4 ENERGY: 1132 2494.5796 3585.8922 5649.8127 10.9440 -88747.0625 1661.5719 0.0000 0.0000 0.0000 -75344.2621 0.0000 -75344.2621 -75344.2621 0.0000 -4500.4110 -4524.4702 329585.6008 -4500.4110 -4524.4702 PRESSURE: 1133 -4581.63 -143.953 -111.989 -143.953 -4641.7 73.6182 -111.989 73.6182 -4211.14 GPRESSURE: 1133 -4644.97 -149.262 -118.57 -149.483 -4697.68 73.5119 -118.211 66.4094 -4258.17 ENERGY: 1133 2492.2337 3583.8423 5649.6568 11.1495 -88740.4119 1662.7421 0.0000 0.0000 0.0000 -75340.7875 0.0000 -75340.7875 -75340.7875 0.0000 -4478.1554 -4533.6086 329585.6008 -4478.1554 -4533.6086 LINE MINIMIZER BRACKET: DX 0.000520889 0.00104178 DU -3.00133 3.4746 DUDX -8699.1 -2698.04 9306.41 PRESSURE: 1134 -4604.71 -144.686 -114.312 -144.686 -4661.98 65.8758 -114.312 65.8758 -4218.25 GPRESSURE: 1134 -4641.05 -150.966 -117.189 -150.24 -4692.48 66.1468 -117.537 60.7261 -4245.84 ENERGY: 1134 2493.3009 3585.1749 5649.7656 10.9767 -88745.5618 1661.7752 0.0000 0.0000 0.0000 -75344.5684 0.0000 -75344.5684 -75344.5684 0.0000 -4494.9811 -4526.4567 329585.6008 -4494.9811 -4526.4567 LINE MINIMIZER BRACKET: DX 0.000232937 0.000808841 DU -0.306293 3.78089 DUDX -2698.04 -14.648 9306.41 LINE MINIMIZER REDUCING GRADIENT FROM 19044.9 TO 19.0449 PRESSURE: 1135 -4616.03 -145.311 -116.369 -145.311 -4681.58 64.5295 -116.369 64.5295 -4235.72 GPRESSURE: 1135 -4641.79 -151.208 -121.283 -150.282 -4701.71 66.0558 -121.081 60.6933 -4251.47 ENERGY: 1135 2496.6487 3584.6351 5649.5291 10.7976 -88754.6108 1661.9543 0.0000 0.0000 0.0000 -75351.0459 0.0000 -75351.0459 -75351.0459 0.0000 -4511.1089 -4531.6574 329585.6008 -4511.1089 -4531.6574 PRESSURE: 1136 -4628.93 -145.911 -118.503 -145.911 -4702.5 63.2587 -118.503 63.2587 -4255.2 GPRESSURE: 1136 -4642.79 -151.456 -125.447 -150.316 -4710.85 66.0824 -124.719 60.7748 -4257.72 ENERGY: 1136 2502.7412 3585.0464 5649.3353 10.6898 -88763.6996 1662.3351 0.0000 0.0000 0.0000 -75353.5517 0.0000 -75353.5517 -75353.5517 0.0000 -4528.8767 -4537.1221 329585.6008 -4528.8767 -4537.1221 PRESSURE: 1137 -4659.39 -147.178 -122.623 -147.178 -4749.34 60.7707 -122.623 60.7707 -4299.38 GPRESSURE: 1137 -4645.45 -152.095 -133.627 -150.507 -4729.87 66.2882 -131.87 61.0897 -4271.27 ENERGY: 1137 2523.1815 3588.7198 5649.0728 10.6810 -88782.0308 1663.7043 0.0000 0.0000 0.0000 -75346.6714 0.0000 -75346.6714 -75346.6714 0.0000 -4569.3715 -4548.8607 329585.6008 -4569.3715 -4548.8607 LINE MINIMIZER BRACKET: DX 0.000443993 0.000887985 DU -2.50579 6.88031 DUDX -10104.1 -1158.51 16756.7 PRESSURE: 1138 -4631.71 -146.043 -118.923 -146.043 -4706.97 62.9979 -118.923 62.9979 -4259.3 GPRESSURE: 1138 -4643.04 -151.522 -126.275 -150.335 -4712.8 66.0859 -125.444 60.7888 -4259.01 ENERGY: 1138 2504.2895 3585.2427 5649.3016 10.6767 -88765.5511 1662.4355 0.0000 0.0000 0.0000 -75353.6050 0.0000 -75353.6050 -75353.6050 0.0000 -4532.6609 -4538.2798 329585.6008 -4532.6609 -4538.2798 LINE MINIMIZER BRACKET: DX 8.87985e-05 0.000799187 DU -0.0532934 6.9336 DUDX -1158.51 631.353 16756.7 PRESSURE: 1139 -4630.99 -146.007 -118.819 -146.007 -4705.83 63.0711 -118.819 63.0711 -4258.23 GPRESSURE: 1139 -4642.97 -151.504 -126.066 -150.328 -4712.3 66.0921 -125.262 60.7907 -4258.66 ENERGY: 1139 2503.8821 3585.1888 5649.3101 10.6798 -88765.0748 1662.4090 0.0000 0.0000 0.0000 -75353.6050 0.0000 -75353.6050 -75353.6050 0.0000 -4531.6828 -4537.9802 329585.6008 -4531.6828 -4537.9802 LINE MINIMIZER BRACKET: DX 2.27619e-05 0.000799187 DU -7.61576e-06 6.9336 DUDX 172.549 631.353 16756.7 PRESSURE: 1140 -4631.71 -146.043 -118.923 -146.043 -4706.97 62.9979 -118.923 62.9979 -4259.3 GPRESSURE: 1140 -4643.04 -151.522 -126.275 -150.335 -4712.8 66.0859 -125.444 60.7888 -4259.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2504.2895 3585.2427 5649.3016 10.6767 -88765.5511 1662.4355 0.0000 0.0000 0.0000 -75353.6050 0.0000 -75353.6050 -75353.6050 0.0000 -4532.6609 -4538.2798 329585.6008 -4532.6609 -4538.2798 LINE MINIMIZER REDUCING GRADIENT FROM 17712.8 TO 17.7128 PRESSURE: 1141 -4661.74 -146.917 -116.89 -146.917 -4736.35 60.9052 -116.89 60.9052 -4283.4 GPRESSURE: 1141 -4646.23 -152.024 -122.031 -150.494 -4716.71 64.1798 -121.697 58.8771 -4261 ENERGY: 1141 2509.7293 3587.1974 5648.9412 10.6364 -88779.0970 1662.5667 0.0000 0.0000 0.0000 -75360.0261 0.0000 -75360.0261 -75360.0261 0.0000 -4560.4982 -4541.3124 329585.6008 -4560.4982 -4541.3124 PRESSURE: 1142 -4693.33 -147.905 -114.747 -147.905 -4767.26 58.8259 -114.747 58.8259 -4309.06 GPRESSURE: 1142 -4649.65 -152.607 -117.679 -150.724 -4720.76 62.2858 -117.837 56.9693 -4263.19 ENERGY: 1142 2517.1524 3589.9388 5648.6139 10.6870 -88792.7192 1662.8971 0.0000 0.0000 0.0000 -75363.4300 0.0000 -75363.4300 -75363.4300 0.0000 -4589.8853 -4544.5341 329585.6008 -4589.8853 -4544.5341 PRESSURE: 1143 -4760.74 -150.188 -110.425 -150.188 -4833.64 54.8745 -110.425 54.8745 -4364.7 GPRESSURE: 1143 -4656.71 -154 -108.908 -151.381 -4729.17 58.6976 -110.101 53.3297 -4267.93 ENERGY: 1143 2537.9755 3597.7837 5648.0624 11.0577 -88819.9552 1664.1591 0.0000 0.0000 0.0000 -75360.9168 0.0000 -75360.9168 -75360.9168 0.0000 -4653.0282 -4551.2725 329585.6008 -4653.0282 -4551.2725 LINE MINIMIZER BRACKET: DX 0.000448445 0.00089689 DU -3.40385 2.51322 DUDX -10905.8 -4083.9 9623.8 PRESSURE: 1144 -4712.69 -148.481 -113.51 -148.481 -4786.3 57.6277 -113.51 57.6277 -4324.93 GPRESSURE: 1144 -4651.68 -152.933 -115.124 -150.832 -4723.2 61.1964 -115.587 55.8648 -4264.53 ENERGY: 1144 2522.4944 3591.9364 5648.4358 10.7597 -88800.7735 1663.1875 0.0000 0.0000 0.0000 -75363.9597 0.0000 -75363.9597 -75363.9597 0.0000 -4607.9744 -4546.4656 329585.6008 -4607.9744 -4546.4656 LINE MINIMIZER BRACKET: DX 0.000265959 0.000630932 DU -0.529764 3.04298 DUDX -4083.9 -28.2862 9623.8 PRESSURE: 1145 -4717.36 -148.624 -113.204 -148.624 -4790.88 57.3681 -113.204 57.3681 -4328.76 GPRESSURE: 1145 -4652.16 -153.014 -114.506 -150.863 -4723.76 60.9621 -115.044 55.6264 -4264.84 ENERGY: 1145 2523.8645 3592.4510 5648.3953 10.7815 -88802.6796 1663.2668 0.0000 0.0000 0.0000 -75363.9205 0.0000 -75363.9205 -75363.9205 0.0000 -4612.3356 -4546.9224 329585.6008 -4612.3356 -4546.9224 LINE MINIMIZER BRACKET: DX 0.000265959 6.30932e-05 DU -0.529764 0.0392173 DUDX -4083.9 -28.2862 934.821 PRESSURE: 1146 -4713.15 -148.493 -113.485 -148.493 -4786.76 57.6018 -113.485 57.6018 -4325.31 GPRESSURE: 1146 -4651.72 -152.938 -115.067 -150.833 -4723.25 61.1734 -115.538 55.8409 -4264.56 ENERGY: 1146 2522.6296 3591.9872 5648.4317 10.7618 -88800.9617 1663.1953 0.0000 0.0000 0.0000 -75363.9561 0.0000 -75363.9561 -75363.9561 0.0000 -4608.4064 -4546.5085 329585.6008 -4608.4064 -4546.5085 LINE MINIMIZER BRACKET: DX 0.000265959 6.30932e-06 DU -0.529764 0.00360589 DUDX -4083.9 -28.2862 67.9758 PRESSURE: 1147 -4712.74 -148.483 -113.507 -148.483 -4786.34 57.625 -113.507 57.625 -4324.97 GPRESSURE: 1147 -4651.68 -152.934 -115.118 -150.832 -4723.2 61.1941 -115.582 55.8624 -4264.53 ENERGY: 1147 2522.5079 3591.9415 5648.4353 10.7599 -88800.7920 1663.1883 0.0000 0.0000 0.0000 -75363.9591 0.0000 -75363.9591 -75363.9591 0.0000 -4608.0172 -4546.4694 329585.6008 -4608.0172 -4546.4694 LINE MINIMIZER BRACKET: DX 0.000265959 6.30932e-07 DU -0.529764 0.000656053 DUDX -4083.9 -28.2862 -18.6607 PRESSURE: 1148 -4712.69 -148.481 -113.51 -148.481 -4786.3 57.6277 -113.51 57.6277 -4324.93 GPRESSURE: 1148 -4651.68 -152.933 -115.124 -150.832 -4723.2 61.1964 -115.587 55.8648 -4264.53 ENERGY: 1148 2522.4944 3591.9364 5648.4358 10.7597 -88800.7735 1663.1875 0.0000 0.0000 0.0000 -75363.9597 0.0000 -75363.9597 -75363.9597 0.0000 -4607.9744 -4546.4656 329585.6008 -4607.9744 -4546.4656 LINE MINIMIZER REDUCING GRADIENT FROM 16082.6 TO 16.0826 PRESSURE: 1149 -4698.09 -144.299 -118.993 -144.299 -4772.28 59.1004 -118.993 59.1004 -4309.98 GPRESSURE: 1149 -4652.48 -148.036 -120.754 -146.202 -4726.76 62.5032 -122.965 56.5647 -4265.26 ENERGY: 1149 2516.0218 3590.5397 5648.1107 10.8474 -88798.3552 1662.7206 0.0000 0.0000 0.0000 -75370.1150 0.0000 -75370.1150 -75370.1150 0.0000 -4593.4512 -4548.1667 329585.6008 -4593.4512 -4548.1667 PRESSURE: 1150 -4684.7 -140.004 -124.503 -140.004 -4759.64 60.5544 -124.503 60.5544 -4296.4 GPRESSURE: 1150 -4653.34 -143.044 -126.394 -141.47 -4730.54 63.8045 -130.358 57.2457 -4266.24 TIMING: 1150 CPU: 12.1193, 0.00972282/step Wall: 12.1193, 0.00972282/step, 0.00769723 hours remaining, 3646.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 2511.4067 3589.7428 5647.8197 10.9703 -88796.0016 1662.4186 0.0000 0.0000 0.0000 -75373.6434 0.0000 -75373.6434 -75373.6434 0.0000 -4580.2471 -4550.0396 329585.6008 -4580.2471 -4550.0396 PRESSURE: 1151 -4661.84 -131.546 -135.621 -131.546 -4738.26 63.5391 -135.621 63.5391 -4272.87 GPRESSURE: 1151 -4655.54 -133.237 -137.717 -132.183 -4738.48 66.4959 -145.227 58.6876 -4268.48 ENERGY: 1151 2507.7468 3589.9509 5647.3405 11.3202 -88791.3745 1662.3121 0.0000 0.0000 0.0000 -75372.7039 0.0000 -75372.7039 -75372.7039 0.0000 -4557.6594 -4554.1655 329585.6008 -4557.6594 -4554.1655 LINE MINIMIZER BRACKET: DX 0.000465625 0.000931251 DU -3.52842 0.939575 DUDX -10373.1 -4663.47 6761.42 PRESSURE: 1152 -4674.77 -136.546 -129.078 -136.546 -4750.29 61.7381 -129.078 61.7381 -4286.1 GPRESSURE: 1152 -4654.27 -139.024 -131.064 -137.662 -4733.8 64.8629 -136.481 57.7905 -4267.07 ENERGY: 1152 2509.0034 3589.5374 5647.6061 11.0974 -88794.1210 1662.2942 0.0000 0.0000 0.0000 -75374.5825 0.0000 -75374.5825 -75374.5825 0.0000 -4570.3859 -4551.7142 329585.6008 -4570.3859 -4551.7142 LINE MINIMIZER BRACKET: DX 0.000382806 0.000548445 DU -0.939084 1.87866 DUDX -4663.47 31.486 6761.42 PRESSURE: 1153 -4675.7 -136.889 -128.607 -136.889 -4751.19 61.6294 -128.607 61.6294 -4287.12 GPRESSURE: 1153 -4654.16 -139.424 -130.584 -138.04 -4733.48 64.7665 -135.857 57.7468 -4267.01 ENERGY: 1153 2509.1872 3589.5396 5647.6264 11.0837 -88794.3134 1662.3016 0.0000 0.0000 0.0000 -75374.5748 0.0000 -75374.5748 -75374.5748 0.0000 -4571.3394 -4551.5487 329585.6008 -4571.3394 -4551.5487 LINE MINIMIZER BRACKET: DX 3.82806e-05 0.000548445 DU -0.00769604 1.87866 DUDX -438.004 31.486 6761.42 PRESSURE: 1154 -4674.86 -136.584 -129.036 -136.584 -4750.38 61.7271 -129.036 61.7271 -4286.2 GPRESSURE: 1154 -4654.26 -139.067 -131.02 -137.704 -4733.77 64.8527 -136.424 57.7855 -4267.06 ENERGY: 1154 2509.0212 3589.5374 5647.6081 11.0960 -88794.1389 1662.2949 0.0000 0.0000 0.0000 -75374.5813 0.0000 -75374.5813 -75374.5813 0.0000 -4570.4794 -4551.6962 329585.6008 -4570.4794 -4551.6962 LINE MINIMIZER BRACKET: DX 3.82806e-06 0.000548445 DU -0.00122829 1.87866 DUDX -15.4671 31.486 6761.42 LINE MINIMIZER REDUCING GRADIENT FROM 21897 TO 21.897 PRESSURE: 1155 -4647.35 -136.345 -123.051 -136.345 -4725.84 59.9687 -123.051 59.9687 -4257.96 GPRESSURE: 1155 -4649.19 -138.508 -126.073 -137.623 -4732.82 62.9051 -131.899 56.4566 -4258.94 ENERGY: 1155 2501.6229 3587.3844 5647.4137 11.1696 -88790.6558 1661.7490 0.0000 0.0000 0.0000 -75381.3162 0.0000 -75381.3162 -75381.3162 0.0000 -4543.7170 -4546.9844 329585.6008 -4543.7170 -4546.9844 PRESSURE: 1156 -4621.49 -136.164 -116.984 -136.164 -4703.18 58.2094 -116.984 58.2094 -4231.31 GPRESSURE: 1156 -4644.31 -137.998 -121.044 -137.586 -4732.18 60.9754 -127.3 55.1384 -4250.94 ENERGY: 1156 2496.5909 3586.1479 5647.2630 11.2889 -88787.2245 1661.4123 0.0000 0.0000 0.0000 -75384.5213 0.0000 -75384.5213 -75384.5213 0.0000 -4518.6597 -4542.4792 329585.6008 -4518.6597 -4542.4792 PRESSURE: 1157 -4574.7 -136.177 -104.891 -136.177 -4662.86 54.9409 -104.891 54.9409 -4183.73 GPRESSURE: 1157 -4635.07 -137.358 -111.03 -137.867 -4731.18 57.4038 -118.162 52.7544 -4236.31 ENERGY: 1157 2493.6206 3586.4245 5647.0965 11.6679 -88780.6116 1661.3745 0.0000 0.0000 0.0000 -75380.4276 0.0000 -75380.4276 -75380.4276 0.0000 -4473.7612 -4534.1837 329585.6008 -4473.7612 -4534.1837 LINE MINIMIZER BRACKET: DX 0.000389161 0.000778322 DU -3.20511 4.09367 DUDX -12826.3 -3752.73 14414.6 PRESSURE: 1158 -4611.25 -136.114 -114.491 -136.114 -4694.24 57.5068 -114.491 57.5068 -4220.92 GPRESSURE: 1158 -4642.37 -137.813 -118.982 -137.595 -4731.95 60.2032 -125.419 54.616 -4247.89 ENERGY: 1158 2495.1931 3585.9033 5647.2134 11.3523 -88785.8757 1661.3343 0.0000 0.0000 0.0000 -75384.8793 0.0000 -75384.8793 -75384.8793 0.0000 -4508.8038 -4540.7381 329585.6008 -4508.8038 -4540.7381 LINE MINIMIZER BRACKET: DX 0.000162046 0.000616276 DU -0.357975 4.45164 DUDX -3752.73 26.9444 14414.6 PRESSURE: 1159 -4612.25 -136.115 -114.741 -136.115 -4695.14 57.5795 -114.741 57.5795 -4221.94 GPRESSURE: 1159 -4642.55 -137.828 -119.19 -137.59 -4731.99 60.2828 -125.609 54.671 -4248.2 ENERGY: 1159 2495.3144 3585.9207 5647.2180 11.3456 -88786.0112 1661.3404 0.0000 0.0000 0.0000 -75384.8721 0.0000 -75384.8721 -75384.8721 0.0000 -4509.7775 -4540.9115 329585.6008 -4509.7775 -4540.9115 LINE MINIMIZER BRACKET: DX 1.62046e-05 0.000616276 DU -0.00716417 4.45164 DUDX -351.019 26.9444 14414.6 PRESSURE: 1160 -4611.35 -136.115 -114.519 -136.115 -4694.33 57.5141 -114.519 57.5141 -4221.02 GPRESSURE: 1160 -4642.39 -137.816 -119.006 -137.595 -4731.95 60.2114 -125.441 54.6211 -4247.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2495.2050 3585.9050 5647.2139 11.3516 -88785.8877 1661.3348 0.0000 0.0000 0.0000 -75384.8773 0.0000 -75384.8773 -75384.8773 0.0000 -4508.8993 -4540.7536 329585.6008 -4508.8993 -4540.7536 LINE MINIMIZER BRACKET: DX 1.62046e-06 0.000616276 DU -0.00198239 4.45164 DUDX -10.8561 26.9444 14414.6 LINE MINIMIZER REDUCING GRADIENT FROM 17601.7 TO 17.6017 PRESSURE: 1161 -4622.29 -135.003 -116.213 -135.003 -4701.81 57.5983 -116.213 57.5983 -4228.04 GPRESSURE: 1161 -4641.51 -137.734 -117.848 -136.655 -4727.78 58.2658 -123.444 54.3203 -4245.07 ENERGY: 1161 2497.6018 3586.9467 5647.0885 11.3717 -88795.1461 1661.1462 0.0000 0.0000 0.0000 -75390.9913 0.0000 -75390.9913 -75390.9913 0.0000 -4517.3817 -4538.1191 329585.6008 -4517.3817 -4538.1191 PRESSURE: 1162 -4634.47 -133.91 -117.919 -133.91 -4710.65 57.67 -117.919 57.67 -4236.56 GPRESSURE: 1162 -4640.62 -137.675 -116.695 -135.733 -4723.68 56.3054 -121.459 54.0143 -4242.46 ENERGY: 1162 2501.9829 3588.7226 5646.9955 11.4489 -88804.4122 1661.1232 0.0000 0.0000 0.0000 -75394.1390 0.0000 -75394.1390 -75394.1390 0.0000 -4527.2264 -4535.5860 329585.6008 -4527.2264 -4535.5860 PRESSURE: 1163 -4663.08 -131.831 -121.19 -131.831 -4732.88 57.8037 -121.19 57.8037 -4257.98 GPRESSURE: 1163 -4639.34 -137.672 -114.227 -133.989 -4716.15 52.398 -117.326 53.4044 -4237.93 ENERGY: 1163 2516.7011 3594.4779 5646.9062 11.7778 -88823.2387 1661.5813 0.0000 0.0000 0.0000 -75391.7943 0.0000 -75391.7943 -75391.7943 0.0000 -4551.3123 -4531.1433 329585.6008 -4551.3123 -4531.1433 LINE MINIMIZER BRACKET: DX 0.000429942 0.000859885 DU -3.14771 2.3447 DUDX -10799 -3991.17 9648.69 PRESSURE: 1164 -4642.37 -133.242 -118.904 -133.242 -4716.69 57.7156 -118.904 57.7156 -4242.26 GPRESSURE: 1164 -4640.17 -137.627 -115.981 -135.164 -4721.41 55.1457 -120.246 53.8371 -4240.98 ENERGY: 1164 2505.5257 3590.1255 5646.9556 11.5222 -88809.9685 1661.1888 0.0000 0.0000 0.0000 -75394.6508 0.0000 -75394.6508 -75394.6508 0.0000 -4533.7751 -4534.1856 329585.6008 -4533.7751 -4534.1856 LINE MINIMIZER BRACKET: DX 0.000255432 0.000604453 DU -0.511765 2.85646 DUDX -3991.17 56.7018 9648.69 PRESSURE: 1165 -4641.57 -133.31 -118.809 -133.31 -4716.07 57.703 -118.809 57.703 -4241.68 GPRESSURE: 1165 -4640.22 -137.634 -116.056 -135.223 -4721.64 55.253 -120.37 53.848 -4241.14 ENERGY: 1165 2505.1399 3589.9735 5646.9591 11.5140 -88809.4209 1661.1795 0.0000 0.0000 0.0000 -75394.6549 0.0000 -75394.6549 -75394.6549 0.0000 -4533.1081 -4534.3340 329585.6008 -4533.1081 -4534.3340 LINE MINIMIZER BRACKET: DX 0.000229889 2.55432e-05 DU -0.51589 0.00412531 DUDX -3991.17 -348.277 56.7018 PRESSURE: 1166 -4641.85 -133.283 -118.844 -133.283 -4716.28 57.7077 -118.844 57.7077 -4241.88 GPRESSURE: 1166 -4640.21 -137.627 -116.033 -135.199 -4721.56 55.2165 -120.331 53.845 -4241.08 ENERGY: 1166 2505.2709 3590.0251 5646.9579 11.5168 -88809.6076 1661.1826 0.0000 0.0000 0.0000 -75394.6544 0.0000 -75394.6544 -75394.6544 0.0000 -4533.3351 -4534.2832 329585.6008 -4533.3351 -4534.2832 LINE MINIMIZER BRACKET: DX 0.000229889 8.72542e-06 DU -0.51589 0.000542969 DUDX -3991.17 -348.277 -209.907 PRESSURE: 1167 -4641.57 -133.31 -118.809 -133.31 -4716.07 57.703 -118.809 57.703 -4241.68 GPRESSURE: 1167 -4640.22 -137.634 -116.056 -135.223 -4721.64 55.253 -120.37 53.848 -4241.14 ENERGY: 1167 2505.1399 3589.9735 5646.9591 11.5140 -88809.4209 1661.1795 0.0000 0.0000 0.0000 -75394.6549 0.0000 -75394.6549 -75394.6549 0.0000 -4533.1081 -4534.3340 329585.6008 -4533.1081 -4534.3340 LINE MINIMIZER REDUCING GRADIENT FROM 15324.6 TO 15.3246 PRESSURE: 1168 -4659.17 -134.598 -123.633 -134.598 -4731.16 59.1652 -123.633 59.1652 -4256.01 GPRESSURE: 1168 -4642.81 -138.737 -118.354 -135.635 -4721.26 56.8514 -122.919 56.244 -4243.23 ENERGY: 1168 2509.0588 3590.8124 5646.6918 11.3880 -88820.2716 1661.8505 0.0000 0.0000 0.0000 -75400.4701 0.0000 -75400.4701 -75400.4701 0.0000 -4548.7819 -4535.7686 329585.6008 -4548.7819 -4535.7686 PRESSURE: 1169 -4677.82 -135.917 -128.449 -135.917 -4747.4 60.6652 -128.449 60.6652 -4271.4 GPRESSURE: 1169 -4645.45 -139.859 -120.623 -136.072 -4720.94 58.4864 -125.451 58.6784 -4245.41 ENERGY: 1169 2514.4278 3592.2696 5646.4553 11.3170 -88831.1042 1662.6534 0.0000 0.0000 0.0000 -75403.9812 0.0000 -75403.9812 -75403.9812 0.0000 -4565.5381 -4537.2676 329585.6008 -4565.5381 -4537.2676 PRESSURE: 1170 -4718.5 -138.475 -138.101 -138.475 -4783.58 63.7712 -138.101 63.7712 -4305.73 GPRESSURE: 1170 -4651.12 -142.006 -125.112 -136.865 -4720.7 61.852 -130.511 63.669 -4250.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2529.5232 3597.0386 5646.0744 11.3388 -88852.9810 1664.6616 0.0000 0.0000 0.0000 -75404.3445 0.0000 -75404.3445 -75404.3445 0.0000 -4602.6039 -4540.7483 329585.6008 -4602.6039 -4540.7483 PRESSURE: 1171 -4812.83 -143.896 -157.435 -143.896 -4870.11 70.1106 -157.435 70.1106 -4387.73 GPRESSURE: 1171 -4663.46 -146.512 -133.842 -138.693 -4721.21 68.749 -140.542 73.8387 -4262.14 ENERGY: 1171 2577.2212 3613.9944 5645.6776 12.0347 -88896.9987 1670.3375 0.0000 0.0000 0.0000 -75377.7333 0.0000 -75377.7333 -75377.7333 0.0000 -4690.2256 -4548.9361 329585.6008 -4690.2256 -4548.9361 LINE MINIMIZER BRACKET: DX 0.000899201 0.0017984 DU -0.363345 26.6112 DUDX -5336.74 4679.36 24838.8 PRESSURE: 1172 -4699.21 -137.274 -133.676 -137.274 -4766.3 62.2509 -133.676 62.2509 -4289.37 GPRESSURE: 1172 -4648.43 -140.997 -123.079 -136.48 -4720.73 60.2114 -128.202 61.2797 -4248.04 ENERGY: 1172 2521.8531 3594.5365 5646.2345 11.3016 -88842.8796 1663.6701 0.0000 0.0000 0.0000 -75405.2839 0.0000 -75405.2839 -75405.2839 0.0000 -4584.9591 -4539.0669 329585.6008 -4584.9591 -4539.0669 LINE MINIMIZER BRACKET: DX 0.000485338 0.000413862 DU -1.30271 0.939365 DUDX -5336.74 64.9302 4679.36 PRESSURE: 1173 -4697 -137.144 -133.14 -137.144 -4764.35 62.0715 -133.14 62.0715 -4287.51 GPRESSURE: 1173 -4648.12 -140.889 -122.821 -136.448 -4720.75 60.018 -127.914 60.9986 -4247.77 ENERGY: 1173 2521.0343 3594.2773 5646.2550 11.3003 -88841.6975 1663.5614 0.0000 0.0000 0.0000 -75405.2692 0.0000 -75405.2692 -75405.2692 0.0000 -4582.9538 -4538.8761 329585.6008 -4582.9538 -4538.8761 LINE MINIMIZER BRACKET: DX 4.85338e-05 0.000413862 DU -0.014667 0.939365 DUDX -475.639 64.9302 4679.36 PRESSURE: 1174 -4698.99 -137.26 -133.624 -137.26 -4766.1 62.2367 -133.624 62.2367 -4289.18 GPRESSURE: 1174 -4648.4 -140.986 -123.055 -136.476 -4720.73 60.1952 -128.175 61.2555 -4248.01 ENERGY: 1174 2521.7704 3594.5102 5646.2365 11.3014 -88842.7598 1663.6592 0.0000 0.0000 0.0000 -75405.2820 0.0000 -75405.2820 -75405.2820 0.0000 -4584.7559 -4539.0459 329585.6008 -4584.7559 -4539.0459 LINE MINIMIZER BRACKET: DX 4.85338e-06 0.000413862 DU -0.00191045 0.939365 DUDX 10.8785 64.9302 4679.36 PRESSURE: 1175 -4699.21 -137.274 -133.676 -137.274 -4766.3 62.2509 -133.676 62.2509 -4289.37 GPRESSURE: 1175 -4648.43 -140.997 -123.079 -136.48 -4720.73 60.2114 -128.202 61.2797 -4248.04 ENERGY: 1175 2521.8531 3594.5365 5646.2345 11.3016 -88842.8796 1663.6701 0.0000 0.0000 0.0000 -75405.2839 0.0000 -75405.2839 -75405.2839 0.0000 -4584.9591 -4539.0669 329585.6008 -4584.9591 -4539.0669 LINE MINIMIZER REDUCING GRADIENT FROM 16298.2 TO 16.2982 PRESSURE: 1176 -4665.76 -133.85 -122.951 -133.85 -4733.66 64.4568 -122.951 64.4568 -4260.6 GPRESSURE: 1176 -4649.84 -138.431 -117.931 -132.94 -4721.74 64.092 -123.27 65.7449 -4246.86 ENERGY: 1176 2509.8357 3591.7831 5645.6971 11.1015 -88836.7242 1663.7263 0.0000 0.0000 0.0000 -75414.5806 0.0000 -75414.5806 -75414.5806 0.0000 -4553.3368 -4539.4771 329585.6008 -4553.3368 -4539.4771 PRESSURE: 1177 -4636.7 -130.426 -112.216 -130.426 -4705.68 66.5195 -112.216 66.5195 -4236.46 GPRESSURE: 1177 -4651.49 -135.907 -112.699 -129.423 -4722.97 67.9256 -118.261 70.1557 -4246.1 ENERGY: 1177 2503.8873 3591.1892 5645.2587 11.0092 -88830.5931 1664.3200 0.0000 0.0000 0.0000 -75414.9288 0.0000 -75414.9288 -75414.9288 0.0000 -4526.2829 -4540.1857 329585.6008 -4526.2829 -4540.1857 PRESSURE: 1178 -4593.1 -123.664 -90.9023 -123.664 -4664.18 70.5139 -90.9023 70.5139 -4202.84 GPRESSURE: 1178 -4656.8 -131.1 -102.179 -122.549 -4726.6 75.7759 -108.236 79.1475 -4246.53 ENERGY: 1178 2510.2186 3596.4846 5644.6779 11.1486 -88819.1725 1667.1959 0.0000 0.0000 0.0000 -75389.4468 0.0000 -75389.4468 -75389.4468 0.0000 -4486.7059 -4543.3103 329585.6008 -4486.7059 -4543.3103 LINE MINIMIZER BRACKET: DX 0.000837546 0.00167509 DU -0.34816 25.482 DUDX -5804.87 4708.23 25839.3 PRESSURE: 1179 -4649.49 -131.976 -117.149 -131.976 -4717.94 65.5803 -117.149 65.5803 -4247 GPRESSURE: 1179 -4650.68 -137.038 -115.113 -131.016 -4722.35 66.1578 -120.573 68.1259 -4246.43 ENERGY: 1179 2505.8665 3591.1938 5645.4478 11.0382 -88833.4034 1663.9794 0.0000 0.0000 0.0000 -75415.8777 0.0000 -75415.8777 -75415.8777 0.0000 -4538.1421 -4539.8205 329585.6008 -4538.1421 -4539.8205 LINE MINIMIZER BRACKET: DX 0.000452747 0.000384799 DU -1.29705 0.948895 DUDX -5804.87 -125.247 4708.23 PRESSURE: 1180 -4648.16 -131.81 -116.652 -131.81 -4716.69 65.6683 -116.652 65.6683 -4245.91 GPRESSURE: 1180 -4650.76 -136.913 -114.868 -130.846 -4722.44 66.3287 -120.339 68.3209 -4246.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2505.6109 3591.1728 5645.4280 11.0343 -88833.1310 1664.0082 0.0000 0.0000 0.0000 -75415.8767 0.0000 -75415.8767 -75415.8767 0.0000 -4536.9233 -4539.8652 329585.6008 -4536.9233 -4539.8652 LINE MINIMIZER BRACKET: DX 0.000452747 3.84799e-05 DU -1.29705 0.000929162 DUDX -5804.87 -125.247 357.918 PRESSURE: 1181 -4648.93 -131.917 -116.942 -131.917 -4717.4 65.6187 -116.942 65.6187 -4246.54 GPRESSURE: 1181 -4650.71 -136.996 -115.012 -130.955 -4722.38 66.2309 -120.476 68.2094 -4246.41 ENERGY: 1181 2505.7578 3591.1844 5645.4395 11.0366 -88833.2840 1663.9913 0.0000 0.0000 0.0000 -75415.8744 0.0000 -75415.8744 -75415.8744 0.0000 -4537.6239 -4539.8329 329585.6008 -4537.6239 -4539.8329 LINE MINIMIZER BRACKET: DX 0.000452747 1.61302e-05 DU -1.29705 0.00327085 DUDX -5804.87 -125.247 77.2209 PRESSURE: 1182 -4649.38 -131.971 -117.116 -131.971 -4717.84 65.5862 -117.116 65.5862 -4246.91 GPRESSURE: 1182 -4650.69 -137.036 -115.101 -131.011 -4722.36 66.1698 -120.561 68.1407 -4246.42 ENERGY: 1182 2505.8456 3591.1919 5645.4462 11.0379 -88833.3816 1663.9816 0.0000 0.0000 0.0000 -75415.8783 0.0000 -75415.8783 -75415.8783 0.0000 -4538.0442 -4539.8241 329585.6008 -4538.0442 -4539.8241 LINE MINIMIZER BRACKET: DX 3.07943e-06 1.30508e-05 DU -0.000614825 0.00388567 DUDX -125.247 -86.5852 77.2209 PRESSURE: 1183 -4649.33 -131.967 -117.093 -131.967 -4717.78 65.5903 -117.093 65.5903 -4246.87 GPRESSURE: 1183 -4650.69 -137.034 -115.088 -131.007 -4722.36 66.1771 -120.548 68.1486 -4246.42 ENERGY: 1183 2505.8356 3591.1911 5645.4455 11.0378 -88833.3678 1663.9827 0.0000 0.0000 0.0000 -75415.8751 0.0000 -75415.8751 -75415.8751 0.0000 -4537.9935 -4539.8219 329585.6008 -4537.9935 -4539.8219 LINE MINIMIZER BRACKET: DX 3.07943e-06 1.47013e-06 DU -0.000614825 0.00315522 DUDX -125.247 -86.5852 -68.1534 PRESSURE: 1184 -4649.38 -131.971 -117.116 -131.971 -4717.84 65.5862 -117.116 65.5862 -4246.91 GPRESSURE: 1184 -4650.69 -137.036 -115.101 -131.011 -4722.36 66.1698 -120.561 68.1407 -4246.42 ENERGY: 1184 2505.8456 3591.1919 5645.4462 11.0379 -88833.3816 1663.9816 0.0000 0.0000 0.0000 -75415.8783 0.0000 -75415.8783 -75415.8783 0.0000 -4538.0442 -4539.8241 329585.6008 -4538.0442 -4539.8241 LINE MINIMIZER REDUCING GRADIENT FROM 18527.9 TO 18.5279 PRESSURE: 1185 -4626.6 -133.989 -123.579 -133.989 -4687.74 64.7365 -123.579 64.7365 -4223.84 GPRESSURE: 1185 -4657.17 -137.522 -123.764 -130.127 -4718.14 64.0575 -129.872 67.3012 -4249.79 ENERGY: 1185 2496.7646 3587.4269 5644.8924 10.7489 -88828.1912 1663.7059 0.0000 0.0000 0.0000 -75424.6523 0.0000 -75424.6523 -75424.6523 0.0000 -4512.7269 -4541.6989 329585.6008 -4512.7269 -4541.6989 PRESSURE: 1186 -4609.58 -136.143 -130.269 -136.143 -4663.28 63.7206 -130.269 63.7206 -4206.41 GPRESSURE: 1186 -4664.8 -138.205 -132.587 -129.426 -4714.58 61.953 -139.38 66.4347 -4254.14 ENERGY: 1186 2495.6839 3586.2791 5644.4216 10.5472 -88823.3322 1664.0324 0.0000 0.0000 0.0000 -75422.3680 0.0000 -75422.3680 -75422.3680 0.0000 -4493.0914 -4544.5063 329585.6008 -4493.0914 -4544.5063 LINE MINIMIZER BRACKET: DX 0.000777683 0.000777683 DU -8.77407 2.28429 DUDX -18527.9 -4161.63 10229.5 PRESSURE: 1187 -4621.04 -134.591 -125.523 -134.591 -4680.02 64.474 -125.523 64.474 -4218.11 GPRESSURE: 1187 -4659.31 -137.685 -126.342 -129.884 -4717.07 63.4563 -132.642 67.0672 -4250.93 ENERGY: 1187 2495.6189 3586.8194 5644.7458 10.6808 -88826.7389 1663.7382 0.0000 0.0000 0.0000 -75425.1357 0.0000 -75425.1357 -75425.1357 0.0000 -4506.3912 -4542.4349 329585.6008 -4506.3912 -4542.4349 LINE MINIMIZER BRACKET: DX 0.000227952 0.000549731 DU -0.483378 2.76767 DUDX -4161.63 53.4238 10229.5 PRESSURE: 1188 -4621.54 -134.521 -125.335 -134.521 -4680.77 64.5065 -125.335 64.5065 -4218.65 GPRESSURE: 1188 -4659.06 -137.66 -126.093 -129.899 -4717.17 63.5213 -132.371 67.0976 -4250.8 ENERGY: 1188 2495.7026 3586.8701 5644.7602 10.6873 -88826.8711 1663.7327 0.0000 0.0000 0.0000 -75425.1184 0.0000 -75425.1184 -75425.1184 0.0000 -4506.9891 -4542.3440 329585.6008 -4506.9891 -4542.3440 LINE MINIMIZER BRACKET: DX 2.27952e-05 0.000549731 DU -0.0173376 2.76767 DUDX -368.054 53.4238 10229.5 PRESSURE: 1189 -4621.07 -134.586 -125.51 -134.586 -4680.1 64.4756 -125.51 64.4756 -4218.16 GPRESSURE: 1189 -4659.27 -137.685 -126.323 -129.888 -4717.08 63.4613 -132.621 67.0689 -4250.91 ENERGY: 1189 2495.6270 3586.8244 5644.7473 10.6814 -88826.7442 1663.7376 0.0000 0.0000 0.0000 -75425.1265 0.0000 -75425.1265 -75425.1265 0.0000 -4506.4416 -4542.4166 329585.6008 -4506.4416 -4542.4166 LINE MINIMIZER BRACKET: DX 2.27952e-06 0.000549731 DU -0.00920293 2.76767 DUDX 11.2673 53.4238 10229.5 PRESSURE: 1190 -4621.04 -134.591 -125.523 -134.591 -4680.02 64.474 -125.523 64.474 -4218.11 GPRESSURE: 1190 -4659.31 -137.685 -126.342 -129.884 -4717.07 63.4563 -132.642 67.0672 -4250.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2495.6189 3586.8194 5644.7458 10.6808 -88826.7389 1663.7382 0.0000 0.0000 0.0000 -75425.1357 0.0000 -75425.1357 -75425.1357 0.0000 -4506.3912 -4542.4349 329585.6008 -4506.3912 -4542.4349 LINE MINIMIZER REDUCING GRADIENT FROM 18704.3 TO 18.7043 PRESSURE: 1191 -4632.45 -130.818 -124.616 -130.818 -4696.67 61.8607 -124.616 61.8607 -4237.82 GPRESSURE: 1191 -4657.78 -131.35 -122.446 -123.735 -4718.82 60.2175 -129.04 63.8303 -4257.57 ENERGY: 1191 2498.1957 3586.7252 5644.3529 10.6123 -88835.0716 1664.2508 0.0000 0.0000 0.0000 -75430.9348 0.0000 -75430.9348 -75430.9348 0.0000 -4522.3143 -4544.7230 329585.6008 -4522.3143 -4544.7230 PRESSURE: 1192 -4645.1 -127.013 -123.815 -127.013 -4714.68 59.1705 -123.815 59.1705 -4259 GPRESSURE: 1192 -4656.29 -124.993 -118.621 -117.564 -4720.67 56.9781 -125.522 60.581 -4264.48 ENERGY: 1192 2502.5746 3587.3448 5643.9911 10.6184 -88843.4090 1664.9102 0.0000 0.0000 0.0000 -75433.9698 0.0000 -75433.9698 -75433.9698 0.0000 -4539.5936 -4547.1471 329585.6008 -4539.5936 -4547.1471 PRESSURE: 1193 -4674.72 -119.353 -122.007 -119.353 -4754.96 53.635 -122.007 53.635 -4305.7 GPRESSURE: 1193 -4654.07 -112.284 -110.701 -105.197 -4724.83 50.5821 -118.216 54.1381 -4279.03 ENERGY: 1193 2516.7578 3590.7199 5643.3640 10.8538 -88860.3083 1666.6830 0.0000 0.0000 0.0000 -75431.9298 0.0000 -75431.9298 -75431.9298 0.0000 -4578.4585 -4552.6439 329585.6008 -4578.4585 -4552.6439 LINE MINIMIZER BRACKET: DX 0.000380494 0.000760989 DU -3.03498 2.03997 DUDX -11578.6 -4437.68 9904.76 PRESSURE: 1194 -4653.74 -124.648 -123.266 -124.648 -4726.59 57.4884 -123.266 57.4884 -4272.96 GPRESSURE: 1194 -4655.52 -121.047 -116.18 -113.725 -4721.87 54.9935 -123.268 58.5901 -4268.94 ENERGY: 1194 2506.2184 3588.0917 5643.7817 10.6599 -88848.6510 1665.3971 0.0000 0.0000 0.0000 -75434.5022 0.0000 -75434.5022 -75434.5022 0.0000 -4551.1004 -4548.7775 329585.6008 -4551.1004 -4548.7775 LINE MINIMIZER BRACKET: DX 0.000237205 0.000523784 DU -0.532404 2.57238 DUDX -4437.68 23.8988 9904.76 PRESSURE: 1195 -4652.82 -124.868 -123.321 -124.868 -4725.35 57.6653 -123.321 57.6653 -4271.56 GPRESSURE: 1195 -4655.57 -121.425 -116.425 -114.091 -4721.72 55.1988 -123.494 58.796 -4268.51 ENERGY: 1195 2505.8224 3588.0045 5643.8021 10.6545 -88848.1149 1665.3457 0.0000 0.0000 0.0000 -75434.4856 0.0000 -75434.4856 -75434.4856 0.0000 -4549.9122 -4548.5986 329585.6008 -4549.9122 -4548.5986 LINE MINIMIZER BRACKET: DX 2.37205e-05 0.000523784 DU -0.0165887 2.57238 DUDX -422.543 23.8988 9904.76 PRESSURE: 1196 -4653.65 -124.67 -123.274 -124.67 -4726.47 57.5031 -123.274 57.5031 -4272.82 GPRESSURE: 1196 -4655.53 -121.086 -116.207 -113.762 -4721.85 55.011 -123.292 58.6075 -4268.89 ENERGY: 1196 2506.1785 3588.0828 5643.7838 10.6594 -88848.5966 1665.3919 0.0000 0.0000 0.0000 -75434.5002 0.0000 -75434.5002 -75434.5002 0.0000 -4550.9804 -4548.7586 329585.6008 -4550.9804 -4548.7586 LINE MINIMIZER BRACKET: DX 2.37205e-06 0.000523784 DU -0.00199073 2.57238 DUDX -20.7662 23.8988 9904.76 PRESSURE: 1197 -4653.73 -124.647 -123.268 -124.647 -4726.58 57.4876 -123.268 57.4876 -4272.95 GPRESSURE: 1197 -4655.52 -121.048 -116.184 -113.726 -4721.86 54.993 -123.272 58.5897 -4268.93 ENERGY: 1197 2506.2144 3588.0908 5643.7819 10.6599 -88848.6434 1665.3965 0.0000 0.0000 0.0000 -75434.4998 0.0000 -75434.4998 -75434.4998 0.0000 -4551.0859 -4548.7732 329585.6008 -4551.0859 -4548.7732 LINE MINIMIZER BRACKET: DX 2.37205e-07 0.000523784 DU -0.00233919 2.57238 DUDX 19.3928 23.8988 9904.76 PRESSURE: 1198 -4653.74 -124.648 -123.266 -124.648 -4726.59 57.4884 -123.266 57.4884 -4272.96 GPRESSURE: 1198 -4655.52 -121.047 -116.18 -113.725 -4721.87 54.9936 -123.268 58.5901 -4268.94 ENERGY: 1198 2506.2184 3588.0917 5643.7817 10.6599 -88848.6510 1665.3971 0.0000 0.0000 0.0000 -75434.5022 0.0000 -75434.5022 -75434.5022 0.0000 -4551.1004 -4548.7775 329585.6008 -4551.1004 -4548.7775 LINE MINIMIZER REDUCING GRADIENT FROM 15322 TO 15.322 PRESSURE: 1199 -4673.23 -127.468 -126.021 -127.468 -4748.16 57.2928 -126.021 57.2928 -4293.82 GPRESSURE: 1199 -4657.18 -124.228 -118 -117.259 -4726.63 54.9406 -125.261 57.2114 -4270.31 ENERGY: 1199 2510.3378 3588.6925 5643.4465 10.7434 -88859.0116 1666.0401 0.0000 0.0000 0.0000 -75439.7513 0.0000 -75439.7513 -75439.7513 0.0000 -4571.7376 -4551.3745 329585.6008 -4571.7376 -4551.3745 PRESSURE: 1200 -4693.7 -130.201 -128.912 -130.201 -4770.82 57.0787 -128.912 57.0787 -4315.76 GPRESSURE: 1200 -4658.87 -127.338 -119.93 -120.719 -4731.41 54.9168 -127.369 55.8568 -4271.76 TIMING: 1200 CPU: 12.6066, 0.00974584/step Wall: 12.6066, 0.00974584/step, 0.0075801 hours remaining, 3646.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 2516.0830 3589.7931 5643.1335 10.8553 -88869.3279 1666.7974 0.0000 0.0000 0.0000 -75442.6656 0.0000 -75442.6656 -75442.6656 0.0000 -4593.4254 -4554.0144 329585.6008 -4593.4254 -4554.0144 PRESSURE: 1201 -4737.71 -135.549 -134.653 -135.549 -4819.58 56.5428 -134.653 56.5428 -4363.4 GPRESSURE: 1201 -4662.45 -133.491 -123.681 -127.56 -4741.3 54.8876 -131.491 53.174 -4275.38 ENERGY: 1201 2532.4610 3593.4906 5642.5745 11.1644 -88890.0719 1668.6651 0.0000 0.0000 0.0000 -75441.7164 0.0000 -75441.7164 -75441.7164 0.0000 -4640.2308 -4559.7114 329585.6008 -4640.2308 -4559.7114 LINE MINIMIZER BRACKET: DX 0.000412393 0.000824787 DU -2.91435 0.949256 DUDX -9886.32 -4440.94 6483.92 PRESSURE: 1202 -4710.7 -132.336 -131.167 -132.336 -4789.67 56.8885 -131.167 56.8885 -4334.05 GPRESSURE: 1202 -4660.27 -129.782 -121.408 -123.442 -4735.33 54.9059 -128.986 54.7938 -4273.06 ENERGY: 1202 2521.8056 3591.0227 5642.9008 10.9644 -88877.5537 1667.4819 0.0000 0.0000 0.0000 -75443.3783 0.0000 -75443.3783 -75443.3783 0.0000 -4611.4722 -4556.2207 329585.6008 -4611.4722 -4556.2207 LINE MINIMIZER BRACKET: DX 0.000327515 0.000497272 DU -0.712633 1.66189 DUDX -4440.94 -108.789 6483.92 PRESSURE: 1203 -4713.33 -132.663 -131.509 -132.663 -4792.62 56.863 -131.509 56.863 -4336.9 GPRESSURE: 1203 -4660.49 -130.158 -121.631 -123.857 -4735.96 54.9109 -129.231 54.6378 -4273.27 ENERGY: 1203 2522.7644 3591.2369 5642.8667 10.9826 -88878.8131 1667.5924 0.0000 0.0000 0.0000 -75443.3702 0.0000 -75443.3702 -75443.3702 0.0000 -4614.2852 -4556.5720 329585.6008 -4614.2852 -4556.5720 LINE MINIMIZER BRACKET: DX 0.000327515 4.97272e-05 DU -0.712633 0.008066 DUDX -4440.94 -108.789 549.639 PRESSURE: 1204 -4711.22 -132.407 -131.244 -132.407 -4790.25 56.891 -131.244 56.891 -4334.63 GPRESSURE: 1204 -4660.31 -129.863 -121.462 -123.53 -4735.45 54.9148 -129.044 54.77 -4273.11 ENERGY: 1204 2521.9962 3591.0651 5642.8939 10.9680 -88877.8046 1667.5039 0.0000 0.0000 0.0000 -75443.3775 0.0000 -75443.3775 -75443.3775 0.0000 -4612.0333 -4556.2890 329585.6008 -4612.0333 -4556.2890 LINE MINIMIZER BRACKET: DX 0.000327515 9.98135e-06 DU -0.712633 0.000809212 DUDX -4440.94 -108.789 23.304 PRESSURE: 1205 -4710.84 -132.355 -131.189 -132.355 -4789.83 56.8896 -131.189 56.8896 -4334.22 GPRESSURE: 1205 -4660.28 -129.803 -121.423 -123.465 -4735.36 54.9086 -129.003 54.7875 -4273.07 ENERGY: 1205 2521.8601 3591.0348 5642.8988 10.9655 -88877.6240 1667.4882 0.0000 0.0000 0.0000 -75443.3766 0.0000 -75443.3766 -75443.3766 0.0000 -4611.6310 -4556.2386 329585.6008 -4611.6310 -4556.2386 LINE MINIMIZER BRACKET: DX 0.000327515 2.85962e-06 DU -0.712633 0.00171283 DUDX -4440.94 -108.789 -70.9287 PRESSURE: 1206 -4710.7 -132.336 -131.167 -132.336 -4789.67 56.8885 -131.167 56.8885 -4334.05 GPRESSURE: 1206 -4660.27 -129.782 -121.408 -123.442 -4735.33 54.9059 -128.986 54.7938 -4273.06 ENERGY: 1206 2521.8056 3591.0227 5642.9008 10.9644 -88877.5537 1667.4819 0.0000 0.0000 0.0000 -75443.3783 0.0000 -75443.3783 -75443.3783 0.0000 -4611.4722 -4556.2207 329585.6008 -4611.4722 -4556.2207 LINE MINIMIZER REDUCING GRADIENT FROM 17069.6 TO 17.0696 PRESSURE: 1207 -4700.15 -130.38 -126.443 -130.38 -4777.01 57.9994 -126.443 57.9994 -4322.12 GPRESSURE: 1207 -4658.13 -130.84 -118.722 -124.184 -4733.09 56.6997 -125.658 55.7985 -4269.09 ENERGY: 1207 2518.4874 3589.4954 5642.7000 10.9505 -88878.2201 1667.6909 0.0000 0.0000 0.0000 -75448.8958 0.0000 -75448.8958 -75448.8958 0.0000 -4599.7613 -4553.4357 329585.6008 -4599.7613 -4553.4357 PRESSURE: 1208 -4690.8 -128.412 -121.71 -128.412 -4765.64 59.1214 -121.71 59.1214 -4311.55 GPRESSURE: 1208 -4656.17 -131.896 -116.014 -124.925 -4731.03 58.5469 -122.312 56.8567 -4265.4 ENERGY: 1208 2516.4432 3588.4786 5642.5292 10.9587 -88879.0251 1668.0259 0.0000 0.0000 0.0000 -75452.5894 0.0000 -75452.5894 -75452.5894 0.0000 -4589.3305 -4550.8671 329585.6008 -4589.3305 -4550.8671 PRESSURE: 1209 -4675.3 -124.437 -112.182 -124.437 -4746.49 61.0395 -112.182 61.0395 -4293.7 GPRESSURE: 1209 -4652.38 -134.006 -110.507 -126.379 -4727.17 62.0354 -115.542 58.7914 -4258.11 ENERGY: 1209 2516.1796 3587.9753 5642.2761 11.0410 -88880.6514 1669.0862 0.0000 0.0000 0.0000 -75454.0931 0.0000 -75454.0931 -75454.0931 0.0000 -4571.8280 -4545.8896 329585.6008 -4571.8280 -4545.8896 PRESSURE: 1210 -4657.59 -116.144 -93.0549 -116.144 -4722.43 64.009 -93.0549 64.009 -4272.72 GPRESSURE: 1210 -4645.79 -138.047 -99.2702 -129.052 -4720.39 68.6827 -101.85 62.3318 -4245.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2530.9952 3593.0842 5642.1152 11.4683 -88884.5974 1672.8641 0.0000 0.0000 0.0000 -75434.0704 0.0000 -75434.0704 -75434.0704 0.0000 -4550.9140 -4537.1831 329585.6008 -4550.9140 -4537.1831 LINE MINIMIZER BRACKET: DX 0.000765043 0.00153009 DU -1.50366 20.0227 DUDX -7088.11 2924.72 23108 PRESSURE: 1211 -4679.49 -125.638 -115.043 -125.638 -4751.71 60.4893 -115.043 60.4893 -4298.53 GPRESSURE: 1211 -4653.5 -133.383 -112.168 -125.959 -4728.29 60.9942 -117.58 58.2171 -4260.23 ENERGY: 1211 2515.7237 3587.9121 5642.3395 11.0072 -88880.1489 1668.7135 0.0000 0.0000 0.0000 -75454.4529 0.0000 -75454.4529 -75454.4529 0.0000 -4576.5770 -4547.3397 329585.6008 -4576.5770 -4547.3397 LINE MINIMIZER BRACKET: DX 0.000536264 0.000228778 DU -1.86354 0.359884 DUDX -7088.11 -73.9372 2924.72 PRESSURE: 1212 -4679.07 -125.532 -114.753 -125.532 -4751.18 60.5526 -114.753 60.5526 -4298.02 GPRESSURE: 1212 -4653.4 -133.459 -111.998 -126.015 -4728.18 61.1052 -117.373 58.2829 -4260.02 ENERGY: 1212 2515.7487 3587.9102 5642.3327 11.0102 -88880.2055 1668.7486 0.0000 0.0000 0.0000 -75454.4550 0.0000 -75454.4550 -75454.4550 0.0000 -4576.0915 -4547.2012 329585.6008 -4576.0915 -4547.2012 LINE MINIMIZER BRACKET: DX 2.28778e-05 0.000205901 DU -0.00203132 0.361915 DUDX -73.9372 225.747 2924.72 PRESSURE: 1213 -4679.22 -125.577 -114.862 -125.577 -4751.37 60.5318 -114.862 60.5318 -4298.18 GPRESSURE: 1213 -4653.43 -133.44 -112.063 -126.002 -4728.22 61.0675 -117.451 58.2606 -4260.08 ENERGY: 1213 2515.7392 3587.9106 5642.3352 11.0091 -88880.1781 1668.7360 0.0000 0.0000 0.0000 -75454.4479 0.0000 -75454.4479 -75454.4479 0.0000 -4576.2569 -4547.2424 329585.6008 -4576.2569 -4547.2424 LINE MINIMIZER BRACKET: DX 8.20986e-06 0.000205901 DU -0.00705089 0.361915 DUDX 118.2 225.747 2924.72 PRESSURE: 1214 -4679.07 -125.532 -114.753 -125.532 -4751.18 60.5526 -114.753 60.5526 -4298.02 GPRESSURE: 1214 -4653.4 -133.459 -111.998 -126.015 -4728.18 61.1052 -117.373 58.2829 -4260.02 ENERGY: 1214 2515.7487 3587.9102 5642.3327 11.0102 -88880.2055 1668.7486 0.0000 0.0000 0.0000 -75454.4550 0.0000 -75454.4550 -75454.4550 0.0000 -4576.0915 -4547.2012 329585.6008 -4576.0915 -4547.2012 LINE MINIMIZER REDUCING GRADIENT FROM 17196.4 TO 17.1964 PRESSURE: 1215 -4645.82 -123.297 -120.103 -123.297 -4714.83 55.707 -120.103 55.707 -4266.67 GPRESSURE: 1215 -4656.25 -131.692 -115.589 -123.962 -4726.07 57.3401 -119.599 55.399 -4264.04 ENERGY: 1215 2504.3580 3585.0276 5642.0606 11.0585 -88875.1824 1670.1604 0.0000 0.0000 0.0000 -75462.5173 0.0000 -75462.5173 -75462.5173 0.0000 -4542.4391 -4548.7865 329585.6008 -4542.4391 -4548.7865 PRESSURE: 1216 -4617.6 -120.817 -125.247 -120.817 -4683.85 50.7755 -125.247 50.7755 -4240.6 GPRESSURE: 1216 -4659.95 -129.719 -119 -121.709 -4724.75 53.6296 -121.666 52.5577 -4269.07 ENERGY: 1216 2499.2375 3584.4719 5641.8978 11.2223 -88870.5478 1672.0979 0.0000 0.0000 0.0000 -75461.6204 0.0000 -75461.6204 -75461.6204 0.0000 -4514.0131 -4551.2569 329585.6008 -4514.0131 -4551.2569 LINE MINIMIZER BRACKET: DX 0.000744965 0.000744965 DU -8.06226 0.896848 DUDX -17196.4 -4944.42 7351 PRESSURE: 1217 -4633.8 -122.35 -122.201 -122.35 -4701.65 53.7183 -122.201 53.7183 -4255.58 GPRESSURE: 1217 -4657.57 -130.946 -116.986 -123.103 -4725.37 55.8252 -120.452 54.236 -4265.97 ENERGY: 1217 2501.5456 3584.5238 5641.9820 11.1104 -88873.2403 1670.8747 0.0000 0.0000 0.0000 -75463.2037 0.0000 -75463.2037 -75463.2037 0.0000 -4530.3449 -4549.6387 329585.6008 -4530.3449 -4549.6387 LINE MINIMIZER BRACKET: DX 0.000299548 0.000445417 DU -0.686406 1.58325 DUDX -4944.42 -6.80736 7351 LINE MINIMIZER REDUCING GRADIENT FROM 17158.1 TO 17.1581 PRESSURE: 1218 -4634.96 -124.509 -123.443 -124.509 -4706.24 56.3522 -123.443 56.3522 -4250.45 GPRESSURE: 1218 -4656.92 -130.455 -116.942 -123.441 -4727.48 57.7204 -120.096 56.6475 -4261.73 ENERGY: 1218 2501.4263 3584.4880 5641.8121 11.0832 -88879.1936 1671.8418 0.0000 0.0000 0.0000 -75468.5421 0.0000 -75468.5421 -75468.5421 0.0000 -4530.5516 -4548.7078 329585.6008 -4530.5516 -4548.7078 PRESSURE: 1219 -4637.22 -126.696 -124.73 -126.696 -4712.07 58.9257 -124.73 58.9257 -4246.54 GPRESSURE: 1219 -4656.31 -130.016 -116.944 -123.822 -4729.72 59.5876 -119.795 59.029 -4257.63 ENERGY: 1219 2502.8014 3585.0002 5641.6616 11.0776 -88885.1733 1672.9323 0.0000 0.0000 0.0000 -75471.7002 0.0000 -75471.7002 -75471.7002 0.0000 -4531.9448 -4547.8880 329585.6008 -4531.9448 -4547.8880 PRESSURE: 1220 -4645.21 -131.087 -127.29 -131.087 -4727.44 63.8857 -127.29 63.8857 -4242.27 GPRESSURE: 1220 -4655.43 -129.204 -116.948 -124.654 -4734.55 63.2367 -119.21 63.6988 -4249.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2510.0342 3587.6707 5641.4184 11.1308 -88897.2318 1675.4959 0.0000 0.0000 0.0000 -75471.4818 0.0000 -75471.4818 -75471.4818 0.0000 -4538.3053 -4546.5831 329585.6008 -4538.3053 -4546.5831 LINE MINIMIZER BRACKET: DX 0.000369649 0.000739298 DU -3.15807 0.218325 DUDX -11341.3 -5517.16 6159.98 PRESSURE: 1221 -4640.47 -128.809 -125.933 -128.809 -4718.72 61.3415 -125.933 61.3415 -4243.91 GPRESSURE: 1221 -4655.88 -129.648 -116.933 -124.237 -4731.92 61.3623 -119.503 61.2933 -4253.83 ENERGY: 1221 2505.4888 3585.9937 5641.5366 11.0922 -88890.8765 1674.0844 0.0000 0.0000 0.0000 -75472.6808 0.0000 -75472.6808 -75472.6808 0.0000 -4534.3666 -4547.2086 329585.6008 -4534.3666 -4547.2086 LINE MINIMIZER BRACKET: DX 0.000350868 0.00038843 DU -0.980627 1.19895 DUDX -5517.16 18.757 6159.98 PRESSURE: 1222 -4640.1 -128.606 -125.819 -128.606 -4717.97 61.0897 -125.819 61.0897 -4244.11 GPRESSURE: 1222 -4655.92 -129.692 -116.939 -124.204 -4731.66 61.1731 -119.538 61.0551 -4254.19 ENERGY: 1222 2505.1595 3585.8721 5641.5483 11.0899 -88890.2937 1673.9640 0.0000 0.0000 0.0000 -75472.6600 0.0000 -75472.6600 -75472.6600 0.0000 -4534.0632 -4547.2588 329585.6008 -4534.0632 -4547.2588 LINE MINIMIZER BRACKET: DX 3.50868e-05 0.00038843 DU -0.0208278 1.19895 DUDX -535.242 18.757 6159.98 PRESSURE: 1223 -4640.43 -128.793 -125.921 -128.793 -4718.64 61.3198 -125.921 61.3198 -4243.94 GPRESSURE: 1223 -4655.88 -129.656 -116.933 -124.238 -4731.88 61.3472 -119.507 61.2727 -4253.87 ENERGY: 1223 2505.4553 3585.9813 5641.5378 11.0920 -88890.8157 1674.0723 0.0000 0.0000 0.0000 -75472.6770 0.0000 -75472.6770 -75472.6770 0.0000 -4534.3328 -4547.2105 329585.6008 -4534.3328 -4547.2105 LINE MINIMIZER BRACKET: DX 3.50868e-06 0.00038843 DU -0.00373943 1.19895 DUDX -36.5891 18.757 6159.98 PRESSURE: 1224 -4640.46 -128.809 -125.934 -128.809 -4718.71 61.3395 -125.934 61.3395 -4243.92 GPRESSURE: 1224 -4655.88 -129.65 -116.936 -124.239 -4731.91 61.3612 -119.506 61.2913 -4253.84 ENERGY: 1224 2505.4854 3585.9925 5641.5367 11.0922 -88890.8709 1674.0832 0.0000 0.0000 0.0000 -75472.6809 0.0000 -75472.6809 -75472.6809 0.0000 -4534.3638 -4547.2094 329585.6008 -4534.3638 -4547.2094 LINE MINIMIZER BRACKET: DX 3.15781e-06 3.50868e-07 DU -0.00389663 0.000157196 DUDX -36.5891 13.2301 18.757 LINE MINIMIZER REDUCING GRADIENT FROM 15812.3 TO 15.8123 PRESSURE: 1225 -4655.57 -125.095 -121.771 -125.095 -4731.04 59.5022 -121.771 59.5022 -4251.43 GPRESSURE: 1225 -4653.67 -125.421 -114.993 -120.526 -4730.75 59.2879 -116.216 58.925 -4248.98 ENERGY: 1225 2508.8217 3587.3652 5641.2568 11.0715 -88901.2064 1674.9094 0.0000 0.0000 0.0000 -75477.7817 0.0000 -75477.7817 -75477.7817 0.0000 -4546.0140 -4544.4689 329585.6008 -4546.0140 -4544.4689 PRESSURE: 1226 -4671.64 -121.363 -117.608 -121.363 -4744.37 57.6756 -117.608 57.6756 -4260.03 GPRESSURE: 1226 -4651.46 -121.178 -113.054 -116.801 -4729.57 57.2531 -112.941 56.596 -4244.27 ENERGY: 1226 2513.4456 3589.1575 5640.9927 11.0688 -88911.5320 1675.8485 0.0000 0.0000 0.0000 -75481.0190 0.0000 -75481.0190 -75481.0190 0.0000 -4558.6781 -4541.7668 329585.6008 -4558.6781 -4541.7668 PRESSURE: 1227 -4706.97 -113.975 -109.265 -113.975 -4774.58 53.8627 -109.265 53.8627 -4280.55 GPRESSURE: 1227 -4647.4 -112.823 -109.19 -109.455 -4727.7 53.1061 -106.402 51.855 -4235.23 ENERGY: 1227 2526.5577 3594.0012 5640.5126 11.1176 -88932.4331 1678.0755 0.0000 0.0000 0.0000 -75482.1686 0.0000 -75482.1686 -75482.1686 0.0000 -4587.3665 -4536.7787 329585.6008 -4587.3665 -4536.7787 PRESSURE: 1228 -4790.39 -98.7656 -92.3945 -98.7656 -4848.46 45.8528 -92.3945 45.8528 -4334.11 GPRESSURE: 1228 -4640.54 -95.8579 -101.372 -94.4498 -4725.21 44.7382 -93.2709 42.2822 -4218.05 ENERGY: 1228 2568.2714 3608.7306 5639.7499 11.4381 -88974.8447 1684.0076 0.0000 0.0000 0.0000 -75462.6472 0.0000 -75462.6472 -75462.6472 0.0000 -4657.6542 -4527.9348 329585.6008 -4657.6542 -4527.9348 LINE MINIMIZER BRACKET: DX 0.000756072 0.00151214 DU -1.14954 19.5214 DUDX -6283.7 3282.36 22577.8 PRESSURE: 1229 -4694.42 -116.5 -112.145 -116.5 -4763.69 55.177 -112.145 55.177 -4273.03 GPRESSURE: 1229 -4648.74 -115.674 -110.536 -111.96 -4728.23 54.5243 -108.663 53.4766 -4238.25 ENERGY: 1229 2521.4973 3592.1572 5640.6693 11.0927 -88925.2436 1677.2612 0.0000 0.0000 0.0000 -75482.5659 0.0000 -75482.5659 -75482.5659 0.0000 -4577.0486 -4538.4099 329585.6008 -4577.0486 -4538.4099 LINE MINIMIZER BRACKET: DX 0.000497711 0.000258361 DU -1.54689 0.397345 DUDX -6283.7 8.43714 3282.36 LINE MINIMIZER REDUCING GRADIENT FROM 16899.8 TO 16.8998 PRESSURE: 1230 -4690.1 -117.038 -113.007 -117.038 -4751.51 49.4677 -113.007 49.4677 -4266.29 GPRESSURE: 1230 -4652.68 -117.986 -114.632 -115.029 -4728.01 48.995 -111.198 47.8244 -4245.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2517.1129 3591.5405 5640.0389 11.1999 -88929.9725 1679.0023 0.0000 0.0000 0.0000 -75491.0779 0.0000 -75491.0779 -75491.0779 0.0000 -4569.3010 -4542.1339 329585.6008 -4569.3010 -4542.1339 PRESSURE: 1231 -4690.27 -117.473 -113.8 -117.473 -4744.15 43.5391 -113.8 43.5391 -4264.03 GPRESSURE: 1231 -4657.13 -120.291 -118.637 -118.07 -4728.35 43.3788 -113.664 42.0718 -4253.63 ENERGY: 1231 2517.9052 3592.5779 5639.5000 11.4105 -88934.9514 1681.2168 0.0000 0.0000 0.0000 -75492.3411 0.0000 -75492.3411 -75492.3411 0.0000 -4566.1515 -4546.3690 329585.6008 -4566.1515 -4546.3690 PRESSURE: 1232 -4703.34 -118.237 -115.352 -118.237 -4743.12 31.3723 -115.352 31.3723 -4273.13 GPRESSURE: 1232 -4666.75 -125.116 -126.549 -124.285 -4730 32.257 -118.504 30.5913 -4270.95 ENERGY: 1232 2535.0507 3599.6201 5638.6962 12.1466 -88945.3461 1687.1621 0.0000 0.0000 0.0000 -75472.6705 0.0000 -75472.6705 -75472.6705 0.0000 -4573.1932 -4555.8999 329585.6008 -4573.1932 -4555.8999 LINE MINIMIZER BRACKET: DX 0.000718219 0.00143644 DU -1.26326 19.6706 DUDX -6771.3 3393.69 23893.6 PRESSURE: 1233 -4689.73 -117.32 -113.512 -117.32 -4746.03 45.4992 -113.512 45.4992 -4264.32 GPRESSURE: 1233 -4655.62 -119.512 -117.295 -117.049 -4728.17 45.2202 -112.824 43.961 -4251.01 ENERGY: 1233 2517.0724 3592.0535 5639.6673 11.3297 -88933.2950 1680.4339 0.0000 0.0000 0.0000 -75492.7382 0.0000 -75492.7382 -75492.7382 0.0000 -4566.6947 -4544.9324 329585.6008 -4566.6947 -4544.9324 LINE MINIMIZER BRACKET: DX 0.000481695 0.000236524 DU -1.66037 0.397112 DUDX -6771.3 41.2164 3393.69 PRESSURE: 1234 -4689.66 -117.293 -113.457 -117.293 -4746.46 45.9001 -113.457 45.9001 -4264.42 GPRESSURE: 1234 -4655.3 -119.358 -117.024 -116.847 -4728.11 45.5993 -112.656 44.3483 -4250.46 ENERGY: 1234 2516.9716 3591.9687 5639.7026 11.3146 -88932.9446 1680.2809 0.0000 0.0000 0.0000 -75492.7061 0.0000 -75492.7061 -75492.7061 0.0000 -4566.8471 -4544.6271 329585.6008 -4566.8471 -4544.6271 LINE MINIMIZER BRACKET: DX 4.81695e-05 0.000236524 DU -0.0321225 0.397112 DUDX -641.016 41.2164 3393.69 PRESSURE: 1235 -4689.73 -117.317 -113.504 -117.317 -4746.07 45.5363 -113.504 45.5363 -4264.33 GPRESSURE: 1235 -4655.59 -119.497 -117.265 -117.029 -4728.16 45.2547 -112.804 43.9969 -4250.95 ENERGY: 1235 2517.0612 3592.0447 5639.6708 11.3281 -88933.2598 1680.4185 0.0000 0.0000 0.0000 -75492.7364 0.0000 -75492.7364 -75492.7364 0.0000 -4566.7089 -4544.9016 329585.6008 -4566.7089 -4544.9016 LINE MINIMIZER BRACKET: DX 4.81695e-06 0.000236524 DU -0.00184918 0.397112 DUDX -27.0282 41.2164 3393.69 PRESSURE: 1236 -4689.73 -117.32 -113.512 -117.32 -4746.04 45.5027 -113.512 45.5027 -4264.32 GPRESSURE: 1236 -4655.62 -119.511 -117.292 -117.048 -4728.16 45.2233 -112.822 43.9644 -4251 ENERGY: 1236 2517.0712 3592.0526 5639.6677 11.3295 -88933.2910 1680.4323 0.0000 0.0000 0.0000 -75492.7376 0.0000 -75492.7376 -75492.7376 0.0000 -4566.6956 -4544.9288 329585.6008 -4566.6956 -4544.9288 LINE MINIMIZER BRACKET: DX 4.81695e-07 0.000236524 DU -0.000632721 0.397112 DUDX 34.3791 41.2164 3393.69 PRESSURE: 1237 -4689.73 -117.32 -113.512 -117.32 -4746.03 45.4993 -113.512 45.4993 -4264.32 GPRESSURE: 1237 -4655.62 -119.512 -117.295 -117.049 -4728.17 45.2202 -112.824 43.961 -4251.01 ENERGY: 1237 2517.0724 3592.0535 5639.6673 11.3297 -88933.2950 1680.4339 0.0000 0.0000 0.0000 -75492.7382 0.0000 -75492.7382 -75492.7382 0.0000 -4566.6947 -4544.9324 329585.6008 -4566.6947 -4544.9324 LINE MINIMIZER REDUCING GRADIENT FROM 18721.2 TO 18.7212 PRESSURE: 1238 -4650.07 -114.103 -112.544 -114.103 -4722.74 43.0782 -112.544 43.0782 -4229.84 GPRESSURE: 1238 -4647.36 -115.982 -116.245 -114.137 -4731.69 43.1108 -111.123 41.3253 -4248.02 ENERGY: 1238 2507.0735 3588.7215 5639.1459 11.3506 -88929.3523 1682.1192 0.0000 0.0000 0.0000 -75500.9416 0.0000 -75500.9416 -75500.9416 0.0000 -4534.2151 -4542.3577 329585.6008 -4534.2151 -4542.3577 PRESSURE: 1239 -4615.45 -111.089 -111.57 -111.089 -4704.24 40.5193 -111.57 40.5193 -4200.61 GPRESSURE: 1239 -4639.81 -112.753 -115.086 -111.504 -4735.38 41.0404 -109.29 38.7049 -4245.81 ENERGY: 1239 2503.5062 3587.4143 5638.7083 11.4355 -88925.5293 1684.3363 0.0000 0.0000 0.0000 -75500.1288 0.0000 -75500.1288 -75500.1288 0.0000 -4506.7667 -4540.3340 329585.6008 -4506.7667 -4540.3340 LINE MINIMIZER BRACKET: DX 0.000673918 0.000673918 DU -8.20341 0.812889 DUDX -18721.2 -5515.7 7734.99 PRESSURE: 1240 -4635.24 -112.828 -112.091 -112.828 -4714.52 42.0447 -112.091 42.0447 -4217.17 GPRESSURE: 1240 -4644.16 -114.608 -115.732 -113.008 -4733.14 42.2485 -110.33 40.243 -4246.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2504.8313 3587.9403 5638.9562 11.3777 -88927.7371 1682.9630 0.0000 0.0000 0.0000 -75501.6685 0.0000 -75501.6685 -75501.6685 0.0000 -4522.3086 -4541.4250 329585.6008 -4522.3086 -4541.4250 LINE MINIMIZER BRACKET: DX 0.000276494 0.000397425 DU -0.726846 1.53974 DUDX -5515.7 -86.2289 7734.99 PRESSURE: 1241 -4633.19 -112.663 -112.043 -112.663 -4713.4 41.9019 -112.043 41.9019 -4215.43 GPRESSURE: 1241 -4643.72 -114.43 -115.674 -112.865 -4733.35 42.1361 -110.232 40.0961 -4246.84 ENERGY: 1241 2504.5980 3587.8561 5638.9301 11.3825 -88927.5130 1683.0918 0.0000 0.0000 0.0000 -75501.6544 0.0000 -75501.6544 -75501.6544 0.0000 -4520.6741 -4541.3049 329585.6008 -4520.6741 -4541.3049 LINE MINIMIZER BRACKET: DX 0.000276494 3.97425e-05 DU -0.726846 0.0140394 DUDX -5515.7 -86.2289 694.637 PRESSURE: 1242 -4635.02 -112.81 -112.091 -112.81 -4714.4 42.0334 -112.091 42.0334 -4216.99 GPRESSURE: 1242 -4644.11 -114.589 -115.73 -112.993 -4733.16 42.2409 -110.325 40.2311 -4246.96 ENERGY: 1242 2504.8070 3587.9316 5638.9536 11.3782 -88927.7106 1682.9758 0.0000 0.0000 0.0000 -75501.6645 0.0000 -75501.6645 -75501.6645 0.0000 -4522.1395 -4541.4081 329585.6008 -4522.1395 -4541.4081 LINE MINIMIZER BRACKET: DX 0.000276494 3.97425e-06 DU -0.726846 0.00401443 DUDX -5515.7 -86.2289 -8.14606 PRESSURE: 1243 -4635.24 -112.828 -112.091 -112.828 -4714.52 42.0447 -112.091 42.0447 -4217.17 GPRESSURE: 1243 -4644.16 -114.608 -115.732 -113.008 -4733.14 42.2484 -110.33 40.243 -4246.98 ENERGY: 1243 2504.8313 3587.9403 5638.9562 11.3777 -88927.7371 1682.9630 0.0000 0.0000 0.0000 -75501.6685 0.0000 -75501.6685 -75501.6685 0.0000 -4522.3086 -4541.4250 329585.6008 -4522.3086 -4541.4250 LINE MINIMIZER REDUCING GRADIENT FROM 18597.1 TO 18.5971 PRESSURE: 1244 -4635.07 -115.078 -110.471 -115.078 -4713.8 41.7131 -110.471 41.7131 -4221.91 GPRESSURE: 1244 -4645.55 -116.438 -113.622 -114.476 -4730.81 41.7836 -108.274 39.0364 -4249.51 ENERGY: 1244 2503.0094 3587.0879 5638.7173 11.2760 -88931.4449 1684.3459 0.0000 0.0000 0.0000 -75507.0084 0.0000 -75507.0084 -75507.0084 0.0000 -4523.5978 -4541.9569 329585.6008 -4523.5978 -4541.9569 PRESSURE: 1245 -4636.1 -117.351 -108.703 -117.351 -4714.19 41.4031 -108.703 41.4031 -4227.77 GPRESSURE: 1245 -4647.06 -118.308 -111.362 -115.985 -4728.43 41.3598 -106.063 37.8715 -4252.08 ENERGY: 1245 2502.4404 3586.6819 5638.4970 11.1960 -88935.1302 1685.8553 0.0000 0.0000 0.0000 -75510.4596 0.0000 -75510.4596 -75510.4596 0.0000 -4526.0188 -4542.5207 329585.6008 -4526.0188 -4542.5207 PRESSURE: 1246 -4641.74 -121.9 -105.342 -121.9 -4718.81 40.5938 -105.342 40.5938 -4243.09 GPRESSURE: 1246 -4650.39 -122.104 -106.981 -119.039 -4724.07 40.4103 -101.8 35.4172 -4257.6 ENERGY: 1246 2505.0722 3587.2090 5638.1116 11.1007 -88942.6925 1689.2677 0.0000 0.0000 0.0000 -75511.9313 0.0000 -75511.9313 -75511.9313 0.0000 -4534.5494 -4544.0195 329585.6008 -4534.5494 -4544.0195 PRESSURE: 1247 -4667.77 -130.992 -98.7109 -130.992 -4742.99 38.2995 -98.7109 38.2995 -4288.45 GPRESSURE: 1247 -4658.8 -129.878 -98.1763 -125.309 -4716.4 38.172 -93.2446 30.1127 -4270.39 ENERGY: 1247 2525.5181 3593.6222 5637.5619 11.1686 -88958.6946 1697.7725 0.0000 0.0000 0.0000 -75493.0514 0.0000 -75493.0514 -75493.0514 0.0000 -4566.4040 -4548.5292 329585.6008 -4566.4040 -4548.5292 LINE MINIMIZER BRACKET: DX 0.000671278 0.00134256 DU -1.47163 18.8799 DUDX -7820.02 3030.88 25028.2 PRESSURE: 1248 -4639.64 -120.593 -106.337 -120.593 -4717.01 40.8342 -106.337 40.8342 -4238.12 GPRESSURE: 1248 -4649.41 -121.008 -108.273 -118.161 -4725.35 40.6858 -103.066 36.127 -4255.91 ENERGY: 1248 2503.7900 3586.8722 5638.2158 11.1194 -88940.4909 1688.2225 0.0000 0.0000 0.0000 -75512.2710 0.0000 -75512.2710 -75512.2710 0.0000 -4531.5910 -4543.5577 329585.6008 -4531.5910 -4543.5577 LINE MINIMIZER BRACKET: DX 0.000476515 0.000194764 DU -1.81132 0.339696 DUDX -7820.02 -126.201 3030.88 PRESSURE: 1249 -4639.85 -120.728 -106.231 -120.728 -4717.14 40.8186 -106.231 40.8186 -4238.58 GPRESSURE: 1249 -4649.51 -121.122 -108.138 -118.252 -4725.19 40.6655 -102.933 36.0639 -4256.06 ENERGY: 1249 2503.8991 3586.8991 5638.2051 11.1172 -88940.6999 1688.3249 0.0000 0.0000 0.0000 -75512.2544 0.0000 -75512.2544 -75512.2544 0.0000 -4531.8562 -4543.5893 329585.6008 -4531.8562 -4543.5893 LINE MINIMIZER BRACKET: DX 0.000476515 1.94764e-05 DU -1.81132 0.0166003 DUDX -7820.02 -126.201 188.959 PRESSURE: 1250 -4639.66 -120.606 -106.327 -120.606 -4717.02 40.8313 -106.327 40.8313 -4238.16 GPRESSURE: 1250 -4649.41 -121.019 -108.259 -118.17 -4725.33 40.6825 -103.053 36.1189 -4255.93 TIMING: 1250 CPU: 13.0991, 0.0098503/step Wall: 13.0991, 0.0098503/step, 0.00752454 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 2503.8007 3586.8748 5638.2148 11.1192 -88940.5099 1688.2327 0.0000 0.0000 0.0000 -75512.2677 0.0000 -75512.2677 -75512.2677 0.0000 -4531.6151 -4543.5584 329585.6008 -4531.6151 -4543.5584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 0.000476515 1.94764e-06 DU -1.81132 0.00323398 DUDX -7820.02 -126.201 -94.6741 WRITING COORDINATES TO DCD FILE AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES The last position output (seq=1250) takes 0.006 seconds, 3670.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.003 seconds, 3670.035 MB of memory in use PRESSURE: 1251 -4639.64 -120.593 -106.337 -120.593 -4717.01 40.8342 -106.337 40.8342 -4238.12 GPRESSURE: 1251 -4649.41 -121.008 -108.273 -118.161 -4725.35 40.6858 -103.066 36.127 -4255.91 ENERGY: 1251 2503.7900 3586.8722 5638.2158 11.1194 -88940.4909 1688.2225 0.0000 0.0000 0.0000 -75512.2710 0.0000 -75512.2710 -75512.2710 0.0000 -4531.5910 -4543.5577 329585.6008 -4531.5910 -4543.5577 LINE MINIMIZER REDUCING GRADIENT FROM 16809.7 TO 16.8097 PRESSURE: 1252 -4665.37 -122.693 -108.727 -122.693 -4755.72 41.8176 -108.727 41.8176 -4282.75 GPRESSURE: 1252 -4648.64 -122.883 -109.168 -120.736 -4734.08 41.0201 -105.92 36.2929 -4265.71 ENERGY: 1252 2512.1290 3587.9153 5637.7868 10.9408 -88960.8201 1691.6583 0.0000 0.0000 0.0000 -75520.3900 0.0000 -75520.3900 -75520.3900 0.0000 -4567.9454 -4549.4786 329585.6008 -4567.9454 -4549.4786 PRESSURE: 1253 -4695.61 -124.553 -110.924 -124.553 -4798.89 42.4636 -110.924 42.4636 -4331.82 GPRESSURE: 1253 -4648.44 -124.588 -109.866 -123.144 -4743.2 41.1777 -108.573 36.2676 -4276.13 ENERGY: 1253 2525.3910 3590.4949 5637.4286 10.8899 -88981.4180 1695.5755 0.0000 0.0000 0.0000 -75521.6380 0.0000 -75521.6380 -75521.6380 0.0000 -4608.7763 -4555.9246 329585.6008 -4608.7763 -4555.9246 PRESSURE: 1254 -4769.33 -128.223 -115.129 -128.223 -4898.9 43.1981 -115.129 43.1981 -4443.19 GPRESSURE: 1254 -4649.35 -128.178 -111.049 -128.155 -4762.9 41.433 -113.654 36.1421 -4298.68 ENERGY: 1254 2566.7188 3600.2751 5636.9229 11.1695 -89023.4486 1704.9605 0.0000 0.0000 0.0000 -75503.4017 0.0000 -75503.4017 -75503.4017 0.0000 -4703.8073 -4570.3095 329585.6008 -4703.8073 -4570.3095 LINE MINIMIZER BRACKET: DX 0.00069618 0.00139236 DU -1.24803 18.2363 DUDX -6881.49 3088.08 23211.6 PRESSURE: 1255 -4685.58 -123.999 -110.245 -123.999 -4784.75 42.2918 -110.245 42.2918 -4315.81 GPRESSURE: 1255 -4648.47 -124.074 -109.661 -122.406 -4740.27 41.1399 -107.749 36.2938 -4272.77 ENERGY: 1255 2520.6629 3589.5126 5637.5342 10.8922 -88974.8773 1694.2827 0.0000 0.0000 0.0000 -75521.9927 0.0000 -75521.9927 -75521.9927 0.0000 -4595.3821 -4553.8360 329585.6008 -4595.3821 -4553.8360 LINE MINIMIZER BRACKET: DX 0.000475942 0.000220238 DU -1.60268 0.354653 DUDX -6881.49 -71.309 3088.08 PRESSURE: 1256 -4686.56 -124.067 -110.322 -124.067 -4786.13 42.3024 -110.322 42.3024 -4317.38 GPRESSURE: 1256 -4648.46 -124.139 -109.69 -122.493 -4740.55 41.1356 -107.841 36.285 -4273.09 ENERGY: 1256 2521.1135 3589.6039 5637.5234 10.8914 -88975.5205 1694.4098 0.0000 0.0000 0.0000 -75521.9786 0.0000 -75521.9786 -75521.9786 0.0000 -4596.6901 -4554.0314 329585.6008 -4596.6901 -4554.0314 LINE MINIMIZER BRACKET: DX 0.000475942 2.20238e-05 DU -1.60268 0.0140917 DUDX -6881.49 -71.309 244.444 PRESSURE: 1257 -4685.68 -124.003 -110.251 -124.003 -4784.89 42.2904 -110.251 42.2904 -4315.97 GPRESSURE: 1257 -4648.47 -124.078 -109.662 -122.413 -4740.3 41.1371 -107.757 36.2902 -4272.8 ENERGY: 1257 2520.7077 3589.5216 5637.5332 10.8921 -88974.9441 1694.2954 0.0000 0.0000 0.0000 -75521.9940 0.0000 -75521.9940 -75521.9940 0.0000 -4595.5156 -4553.8585 329585.6008 -4595.5156 -4553.8585 LINE MINIMIZER BRACKET: DX 2.20238e-06 1.98214e-05 DU -0.00138599 0.0154776 DUDX -71.309 -39.7306 244.444 PRESSURE: 1258 -4685.77 -124.008 -110.258 -124.008 -4785.02 42.2928 -110.258 42.2928 -4316.11 GPRESSURE: 1258 -4648.47 -124.083 -109.665 -122.419 -4740.32 41.138 -107.766 36.2908 -4272.83 ENERGY: 1258 2520.7481 3589.5298 5637.5322 10.8921 -88975.0017 1694.3068 0.0000 0.0000 0.0000 -75521.9927 0.0000 -75521.9927 -75521.9927 0.0000 -4595.6329 -4553.8759 329585.6008 -4595.6329 -4553.8759 LINE MINIMIZER BRACKET: DX 2.20238e-06 1.98214e-06 DU -0.00138599 0.00129934 DUDX -71.309 -39.7306 -11.3141 PRESSURE: 1259 -4685.68 -124.003 -110.251 -124.003 -4784.89 42.2904 -110.251 42.2904 -4315.97 GPRESSURE: 1259 -4648.47 -124.078 -109.662 -122.413 -4740.3 41.1371 -107.757 36.2902 -4272.8 ENERGY: 1259 2520.7077 3589.5216 5637.5332 10.8921 -88974.9441 1694.2954 0.0000 0.0000 0.0000 -75521.9940 0.0000 -75521.9940 -75521.9940 0.0000 -4595.5156 -4553.8585 329585.6008 -4595.5156 -4553.8585 LINE MINIMIZER REDUCING GRADIENT FROM 15764.7 TO 15.7647 PRESSURE: 1260 -4681.38 -122.921 -108.775 -122.921 -4777.38 39.7875 -108.775 39.7875 -4319.51 GPRESSURE: 1260 -4654.7 -122.232 -107.209 -121.547 -4739.21 40.7889 -106.252 35.4096 -4281.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2520.5236 3588.1369 5636.8959 10.8482 -88983.0990 1697.2795 0.0000 0.0000 0.0000 -75529.4148 0.0000 -75529.4148 -75529.4148 0.0000 -4592.7604 -4558.5298 329585.6008 -4592.7604 -4558.5298 PRESSURE: 1261 -4681.36 -121.86 -107.358 -121.86 -4774.38 37.0452 -107.358 37.0452 -4327.3 GPRESSURE: 1261 -4661.49 -120.467 -104.767 -120.749 -4738.82 40.3999 -104.753 34.4836 -4291.16 ENERGY: 1261 2525.4747 3588.5844 5636.3159 10.8631 -88991.5167 1700.7120 0.0000 0.0000 0.0000 -75529.5665 0.0000 -75529.5665 -75529.5665 0.0000 -4594.3486 -4563.8253 329585.6008 -4594.3486 -4563.8253 PRESSURE: 1262 -4693.43 -118.926 -104.942 -118.926 -4781.24 30.4697 -104.942 30.4697 -4355.69 GPRESSURE: 1262 -4676.01 -116.282 -100.142 -118.448 -4739.44 39.0716 -101.997 32.0596 -4312.02 ENERGY: 1262 2550.8254 3594.9633 5635.3288 11.0638 -89008.8479 1709.0251 0.0000 0.0000 0.0000 -75507.6415 0.0000 -75507.6415 -75507.6415 0.0000 -4610.1194 -4575.8228 329585.6008 -4610.1194 -4575.8228 LINE MINIMIZER BRACKET: DX 0.000704549 0.0014091 DU -0.151721 21.925 DUDX -5367.21 5066.35 26089.1 PRESSURE: 1263 -4680.83 -122.378 -108.018 -122.378 -4775.27 38.4006 -108.018 38.4006 -4323.06 GPRESSURE: 1263 -4658.15 -121.314 -105.924 -121.137 -4738.94 40.6022 -105.46 34.9456 -4286.57 ENERGY: 1263 2522.4588 3588.1414 5636.5869 10.8487 -88987.4535 1699.0082 0.0000 0.0000 0.0000 -75530.4094 0.0000 -75530.4094 -75530.4094 0.0000 -4593.0542 -4561.2189 329585.6008 -4593.0542 -4561.2189 LINE MINIMIZER BRACKET: DX 0.000366638 0.000337912 DU -0.99459 0.842869 DUDX -5367.21 56.8637 5066.35 PRESSURE: 1264 -4680.84 -122.423 -108.093 -122.423 -4775.46 38.5529 -108.093 38.5529 -4322.64 GPRESSURE: 1264 -4657.8 -121.397 -106.051 -121.168 -4738.99 40.6305 -105.54 35.0032 -4286.06 ENERGY: 1264 2522.2027 3588.1186 5636.6171 10.8480 -88987.0215 1698.8298 0.0000 0.0000 0.0000 -75530.4054 0.0000 -75530.4054 -75530.4054 0.0000 -4592.9798 -4560.9504 329585.6008 -4592.9798 -4560.9504 LINE MINIMIZER BRACKET: DX 3.66638e-05 0.000337912 DU -0.00405563 0.842869 DUDX -485.933 56.8637 5066.35 PRESSURE: 1265 -4680.84 -122.381 -108.032 -122.381 -4775.3 38.4246 -108.032 38.4246 -4323 GPRESSURE: 1265 -4658.1 -121.324 -105.947 -121.137 -4738.95 40.6053 -105.475 34.9543 -4286.49 ENERGY: 1265 2522.4143 3588.1372 5636.5920 10.8486 -88987.3863 1698.9778 0.0000 0.0000 0.0000 -75530.4163 0.0000 -75530.4163 -75530.4163 0.0000 -4593.0480 -4561.1807 329585.6008 -4593.0480 -4561.1807 LINE MINIMIZER BRACKET: DX 3.04396e-05 6.22411e-06 DU -0.0109689 0.00691331 DUDX -485.933 -35.3935 56.8637 PRESSURE: 1266 -4680.84 -122.381 -108.031 -122.381 -4775.3 38.4218 -108.031 38.4218 -4323.01 GPRESSURE: 1266 -4658.1 -121.323 -105.945 -121.137 -4738.95 40.6048 -105.474 34.9531 -4286.5 ENERGY: 1266 2522.4187 3588.1376 5636.5915 10.8486 -88987.3931 1698.9809 0.0000 0.0000 0.0000 -75530.4158 0.0000 -75530.4158 -75530.4158 0.0000 -4593.0488 -4561.1847 329585.6008 -4593.0488 -4561.1847 LINE MINIMIZER BRACKET: DX 3.04396e-05 6.22411e-07 DU -0.0109689 0.000547363 DUDX -485.933 -35.3935 -26.167 PRESSURE: 1267 -4680.84 -122.381 -108.032 -122.381 -4775.3 38.4246 -108.032 38.4246 -4323 GPRESSURE: 1267 -4658.1 -121.324 -105.947 -121.137 -4738.95 40.6053 -105.475 34.9543 -4286.49 ENERGY: 1267 2522.4143 3588.1372 5636.5920 10.8486 -88987.3863 1698.9778 0.0000 0.0000 0.0000 -75530.4163 0.0000 -75530.4163 -75530.4163 0.0000 -4593.0480 -4561.1807 329585.6008 -4593.0480 -4561.1807 LINE MINIMIZER REDUCING GRADIENT FROM 15063.8 TO 15.0638 PRESSURE: 1268 -4640.56 -121.672 -109.328 -121.672 -4743.33 38.4977 -109.328 38.4977 -4290.58 GPRESSURE: 1268 -4651.28 -120.048 -107.748 -117.875 -4739.3 41.7667 -105.766 36.2551 -4283.75 ENERGY: 1268 2511.6086 3585.3720 5635.8436 10.8818 -88982.6445 1701.0711 0.0000 0.0000 0.0000 -75537.8674 0.0000 -75537.8674 -75537.8674 0.0000 -4558.1559 -4558.1089 329585.6008 -4558.1559 -4558.1089 PRESSURE: 1269 -4604.19 -120.968 -110.618 -120.968 -4715.14 38.4227 -110.618 38.4227 -4262.01 GPRESSURE: 1269 -4644.74 -118.804 -109.515 -114.628 -4739.83 42.919 -106.011 37.5503 -4281.44 ENERGY: 1269 2505.2286 3584.2922 5635.1621 11.0304 -88977.9660 1703.6116 0.0000 0.0000 0.0000 -75538.6411 0.0000 -75538.6411 -75538.6411 0.0000 -4527.1134 -4555.3376 329585.6008 -4527.1134 -4555.3376 PRESSURE: 1270 -4543.67 -119.649 -113.185 -119.649 -4670.94 37.8433 -113.185 37.8433 -4216.31 GPRESSURE: 1270 -4632.98 -116.486 -112.951 -108.244 -4742.31 45.2634 -106.406 40.1812 -4277.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2505.7391 3587.1897 5634.0122 11.6815 -88969.2155 1710.1302 0.0000 0.0000 0.0000 -75520.4629 0.0000 -75520.4629 -75520.4629 0.0000 -4476.9763 -4551.0916 329585.6008 -4476.9763 -4551.0916 LINE MINIMIZER BRACKET: DX 0.000708576 0.00141715 DU -0.773724 18.1782 DUDX -5810.06 3471.95 22169.9 PRESSURE: 1271 -4617.55 -121.245 -110.124 -121.245 -4725.4 38.4675 -110.124 38.4675 -4272.44 GPRESSURE: 1271 -4647.19 -119.282 -108.843 -115.871 -4739.59 42.4797 -105.916 37.0581 -4282.29 ENERGY: 1271 2507.1341 3584.5043 5635.4132 10.9602 -88979.7369 1702.5912 0.0000 0.0000 0.0000 -75539.1340 0.0000 -75539.1340 -75539.1340 0.0000 -4538.4671 -4556.3557 329585.6008 -4538.4671 -4556.3557 LINE MINIMIZER BRACKET: DX 0.000439054 0.000269522 DU -1.26654 0.492811 DUDX -5810.06 -62.7817 3471.95 PRESSURE: 1272 -4616.19 -121.212 -110.194 -121.212 -4724.33 38.4768 -110.194 38.4768 -4271.39 GPRESSURE: 1272 -4646.94 -119.229 -108.93 -115.741 -4739.59 42.5353 -105.946 37.1193 -4282.22 ENERGY: 1272 2506.9148 3584.4721 5635.3877 10.9664 -88979.5579 1702.6902 0.0000 0.0000 0.0000 -75539.1268 0.0000 -75539.1268 -75539.1268 0.0000 -4537.3050 -4556.2495 329585.6008 -4537.3050 -4556.2495 LINE MINIMIZER BRACKET: DX 0.000439054 2.69522e-05 DU -1.26654 0.00713951 DUDX -5810.06 -62.7817 290.724 PRESSURE: 1273 -4617.41 -121.236 -110.133 -121.236 -4725.31 38.4728 -110.133 38.4728 -4272.34 GPRESSURE: 1273 -4647.16 -119.271 -108.854 -115.852 -4739.6 42.489 -105.921 37.0684 -4282.28 ENERGY: 1273 2507.1119 3584.5009 5635.4107 10.9608 -88979.7213 1702.6010 0.0000 0.0000 0.0000 -75539.1360 0.0000 -75539.1360 -75539.1360 0.0000 -4538.3534 -4556.3479 329585.6008 -4538.3534 -4556.3479 LINE MINIMIZER BRACKET: DX 2.69522e-06 2.4257e-05 DU -0.00206617 0.00920567 DUDX -62.7817 -27.4212 290.724 PRESSURE: 1274 -4617.29 -121.23 -110.137 -121.23 -4725.21 38.4733 -110.137 38.4733 -4272.25 GPRESSURE: 1274 -4647.14 -119.264 -108.859 -115.838 -4739.6 42.4937 -105.921 37.0737 -4282.28 ENERGY: 1274 2507.0919 3584.4979 5635.4084 10.9613 -88979.7071 1702.6099 0.0000 0.0000 0.0000 -75539.1376 0.0000 -75539.1376 -75539.1376 0.0000 -4538.2509 -4556.3406 329585.6008 -4538.2509 -4556.3406 LINE MINIMIZER BRACKET: DX 2.4257e-06 2.18313e-05 DU -0.00161061 0.0108163 DUDX -27.4212 4.37255 290.724 LINE MINIMIZER REDUCING GRADIENT FROM 15274.1 TO 15.2741 PRESSURE: 1275 -4613.1 -127.423 -114.352 -127.423 -4722.36 32.3432 -114.352 32.3432 -4252.6 GPRESSURE: 1275 -4640.24 -123.652 -113.353 -118.904 -4739.2 34.7373 -109.204 31.1478 -4264.06 ENERGY: 1275 2505.8706 3584.3655 5634.8373 11.0493 -88987.3946 1704.8070 0.0000 0.0000 0.0000 -75546.4649 0.0000 -75546.4649 -75546.4649 0.0000 -4529.3535 -4547.8321 329585.6008 -4529.3535 -4547.8321 PRESSURE: 1276 -4612.96 -133.575 -118.525 -133.575 -4723.55 26.1867 -118.525 26.1867 -4236.66 GPRESSURE: 1276 -4633.78 -128.062 -117.827 -121.998 -4739.27 27.0406 -112.469 25.2861 -4246.12 ENERGY: 1276 2509.3507 3585.5607 5634.3284 11.2325 -88995.2290 1707.4691 0.0000 0.0000 0.0000 -75547.2876 0.0000 -75547.2876 -75547.2876 0.0000 -4524.3923 -4539.7247 329585.6008 -4524.3923 -4539.7247 PRESSURE: 1277 -4625.23 -145.76 -126.954 -145.76 -4738.3 13.487 -126.954 13.487 -4216.46 GPRESSURE: 1277 -4622.53 -136.979 -126.909 -128.293 -4741.04 11.4924 -119.173 13.4861 -4211.62 ENERGY: 1277 2530.4483 3591.9251 5633.5043 11.8862 -89011.7468 1714.2857 0.0000 0.0000 0.0000 -75529.6972 0.0000 -75529.6972 -75529.6972 0.0000 -4526.6645 -4525.0621 329585.6008 -4526.6645 -4525.0621 LINE MINIMIZER BRACKET: DX 0.000691781 0.00138356 DU -0.822651 17.5904 DUDX -5952.13 3405.41 22277.4 PRESSURE: 1278 -4612.56 -131.253 -116.958 -131.253 -4722.59 28.5031 -116.958 28.5031 -4242.06 GPRESSURE: 1278 -4636.14 -126.38 -116.147 -120.801 -4739.15 29.9172 -111.237 27.4812 -4252.66 ENERGY: 1278 2507.5124 3584.9631 5634.5096 11.1535 -88992.2755 1706.4269 0.0000 0.0000 0.0000 -75547.7101 0.0000 -75547.7101 -75547.7101 0.0000 -4525.7346 -4542.6472 329585.6008 -4525.7346 -4542.6472 LINE MINIMIZER BRACKET: DX 0.000435414 0.000256367 DU -1.24515 0.422501 DUDX -5952.13 -67.5274 3405.41 PRESSURE: 1279 -4612.58 -131.48 -117.108 -131.48 -4722.66 28.2699 -117.108 28.2699 -4241.49 GPRESSURE: 1279 -4635.91 -126.544 -116.308 -120.915 -4739.15 29.6288 -111.355 27.259 -4252 ENERGY: 1279 2507.6672 3585.0146 5634.4911 11.1608 -88992.5707 1706.5282 0.0000 0.0000 0.0000 -75547.7089 0.0000 -75547.7089 -75547.7089 0.0000 -4525.5770 -4542.3542 329585.6008 -4525.5770 -4542.3542 LINE MINIMIZER BRACKET: DX 0.000435414 2.56367e-05 DU -1.24515 0.00118234 DUDX -5952.13 -67.5274 279.333 PRESSURE: 1280 -4612.56 -131.321 -117.01 -131.321 -4722.62 28.442 -117.01 28.442 -4241.89 GPRESSURE: 1280 -4636.07 -126.428 -116.203 -120.835 -4739.16 29.8392 -111.279 27.424 -4252.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2507.5577 3584.9782 5634.5041 11.1556 -88992.3654 1706.4569 0.0000 0.0000 0.0000 -75547.7129 0.0000 -75547.7129 -75547.7129 0.0000 -4525.6898 -4542.5626 329585.6008 -4525.6898 -4542.5626 LINE MINIMIZER BRACKET: DX 7.61649e-06 1.80202e-05 DU -0.00278888 0.00397122 DUDX -67.5274 35.5066 279.333 PRESSURE: 1281 -4612.56 -131.315 -117.005 -131.315 -4722.62 28.448 -117.005 28.448 -4241.91 GPRESSURE: 1281 -4636.07 -126.424 -116.197 -120.832 -4739.16 29.8471 -111.275 27.4296 -4252.48 ENERGY: 1281 2507.5531 3584.9767 5634.5047 11.1554 -88992.3564 1706.4539 0.0000 0.0000 0.0000 -75547.7126 0.0000 -75547.7126 -75547.7126 0.0000 -4525.6943 -4542.5712 329585.6008 -4525.6943 -4542.5712 LINE MINIMIZER BRACKET: DX 7.61649e-07 1.80202e-05 DU -0.000231249 0.00397122 DUDX 25.178 35.5066 279.333 PRESSURE: 1282 -4612.56 -131.321 -117.01 -131.321 -4722.62 28.442 -117.01 28.442 -4241.89 GPRESSURE: 1282 -4636.07 -126.428 -116.203 -120.835 -4739.16 29.8393 -111.279 27.424 -4252.46 ENERGY: 1282 2507.5577 3584.9782 5634.5041 11.1556 -88992.3654 1706.4569 0.0000 0.0000 0.0000 -75547.7129 0.0000 -75547.7129 -75547.7129 0.0000 -4525.6898 -4542.5626 329585.6008 -4525.6898 -4542.5626 LINE MINIMIZER REDUCING GRADIENT FROM 18105.5 TO 18.1055 PRESSURE: 1283 -4648.74 -135.064 -115.304 -135.064 -4738.05 28.5289 -115.304 28.5289 -4272.87 GPRESSURE: 1283 -4641.29 -130.111 -113.941 -125.662 -4730.4 29.6175 -108.797 27.4831 -4262.11 ENERGY: 1283 2515.2852 3587.1355 5633.9886 11.1597 -89013.8126 1710.1630 0.0000 0.0000 0.0000 -75556.0807 0.0000 -75556.0807 -75556.0807 0.0000 -4553.2187 -4544.6026 329585.6008 -4553.2187 -4544.6026 PRESSURE: 1284 -4689.73 -138.678 -113.502 -138.678 -4757.94 28.2981 -113.502 28.2981 -4308.22 GPRESSURE: 1284 -4647.06 -133.705 -111.57 -130.42 -4721.91 29.2064 -106.212 27.3741 -4272.1 ENERGY: 1284 2527.2476 3590.7669 5633.5425 11.2376 -89035.5018 1714.4015 0.0000 0.0000 0.0000 -75558.3058 0.0000 -75558.3058 -75558.3058 0.0000 -4585.2965 -4547.0215 329585.6008 -4585.2965 -4547.0215 PRESSURE: 1285 -4784.92 -146.451 -109.564 -146.451 -4811.26 27.0571 -109.564 27.0571 -4391.94 GPRESSURE: 1285 -4658.94 -141.557 -106.464 -140.643 -4705.81 28.0037 -100.672 26.8465 -4292.93 ENERGY: 1285 2563.9579 3602.4690 5632.8588 11.6206 -89079.3922 1724.6274 0.0000 0.0000 0.0000 -75543.8584 0.0000 -75543.8584 -75543.8584 0.0000 -4662.7089 -4552.5620 329585.6008 -4662.7089 -4552.5620 LINE MINIMIZER BRACKET: DX 0.000627587 0.00125517 DU -2.22505 14.4474 DUDX -8342.43 1504.45 21529 PRESSURE: 1286 -4683.27 -138.127 -113.785 -138.127 -4754.65 28.3675 -113.785 28.3675 -4302.61 GPRESSURE: 1286 -4646.11 -133.154 -111.936 -129.695 -4723.11 29.2918 -106.61 27.4146 -4270.53 ENERGY: 1286 2525.1966 3590.1323 5633.6045 11.2212 -89032.2090 1713.7350 0.0000 0.0000 0.0000 -75558.3193 0.0000 -75558.3193 -75558.3193 0.0000 -4580.1765 -4546.5841 329585.6008 -4580.1765 -4546.5841 LINE MINIMIZER BRACKET: DX 0.000534102 9.34854e-05 DU -2.23855 0.0134965 DUDX -8342.43 30.8486 1504.45 PRESSURE: 1287 -4679.67 -137.808 -113.935 -137.808 -4752.86 28.4058 -113.935 28.4058 -4299.49 GPRESSURE: 1287 -4645.62 -132.837 -112.136 -129.28 -4723.84 29.3439 -106.827 27.4408 -4269.67 ENERGY: 1287 2524.0671 3589.7845 5633.6407 11.2126 -89030.3662 1713.3599 0.0000 0.0000 0.0000 -75558.3014 0.0000 -75558.3014 -75558.3014 0.0000 -4577.3385 -4546.3793 329585.6008 -4577.3385 -4546.3793 LINE MINIMIZER BRACKET: DX 5.34102e-05 9.34854e-05 DU -0.0178959 0.0134965 DUDX -809.442 30.8486 1504.45 PRESSURE: 1288 -4682.89 -138.088 -113.797 -138.088 -4754.47 28.3685 -113.797 28.3685 -4302.31 GPRESSURE: 1288 -4646.05 -133.115 -111.954 -129.647 -4723.18 29.2945 -106.629 27.4136 -4270.46 ENERGY: 1288 2525.0822 3590.0971 5633.6081 11.2203 -89032.0229 1713.6973 0.0000 0.0000 0.0000 -75558.3178 0.0000 -75558.3178 -75558.3178 0.0000 -4579.8892 -4546.5618 329585.6008 -4579.8892 -4546.5618 LINE MINIMIZER BRACKET: DX 5.34102e-06 9.34854e-05 DU -0.00149788 0.0134965 DUDX -53.2767 30.8486 1504.45 PRESSURE: 1289 -4683.23 -138.122 -113.786 -138.122 -4754.63 28.3681 -113.786 28.3681 -4302.58 GPRESSURE: 1289 -4646.11 -133.15 -111.938 -129.69 -4723.12 29.2926 -106.612 27.415 -4270.52 ENERGY: 1289 2525.1851 3590.1288 5633.6049 11.2211 -89032.1911 1713.7313 0.0000 0.0000 0.0000 -75558.3199 0.0000 -75558.3199 -75558.3199 0.0000 -4580.1486 -4546.5828 329585.6008 -4580.1486 -4546.5828 LINE MINIMIZER BRACKET: DX 4.80692e-06 5.34102e-07 DU -0.00211632 0.000618441 DUDX -53.2767 22.442 30.8486 PRESSURE: 1290 -4683.2 -138.121 -113.789 -138.121 -4754.61 28.3687 -113.789 28.3687 -4302.55 GPRESSURE: 1290 -4646.1 -133.148 -111.941 -129.688 -4723.12 29.2934 -106.615 27.4153 -4270.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2525.1748 3590.1256 5633.6052 11.2211 -89032.1740 1713.7279 0.0000 0.0000 0.0000 -75558.3194 0.0000 -75558.3194 -75558.3194 0.0000 -4580.1223 -4546.5803 329585.6008 -4580.1223 -4546.5803 LINE MINIMIZER BRACKET: DX 4.80692e-07 5.34102e-07 DU -0.000483475 0.000618441 DUDX 14.8886 22.442 30.8486 PRESSURE: 1291 -4683.23 -138.122 -113.786 -138.122 -4754.63 28.3681 -113.786 28.3681 -4302.58 GPRESSURE: 1291 -4646.11 -133.15 -111.938 -129.69 -4723.12 29.2925 -106.612 27.415 -4270.52 ENERGY: 1291 2525.1851 3590.1288 5633.6049 11.2211 -89032.1911 1713.7313 0.0000 0.0000 0.0000 -75558.3199 0.0000 -75558.3199 -75558.3199 0.0000 -4580.1486 -4546.5828 329585.6008 -4580.1486 -4546.5828 LINE MINIMIZER REDUCING GRADIENT FROM 18436 TO 18.436 PRESSURE: 1292 -4681.95 -133.717 -113.521 -133.717 -4761.31 28.5344 -113.521 28.5344 -4298.21 GPRESSURE: 1292 -4642.02 -131.9 -111.958 -130.655 -4727.1 31.3493 -106.801 28.2154 -4269.92 ENERGY: 1292 2523.9995 3590.5801 5633.2176 11.0003 -89042.2711 1717.0659 0.0000 0.0000 0.0000 -75566.4077 0.0000 -75566.4077 -75566.4077 0.0000 -4580.4872 -4546.3486 329585.6008 -4580.4872 -4546.3486 PRESSURE: 1293 -4685.12 -129.515 -113.022 -129.515 -4772.6 28.6956 -113.022 28.6956 -4298.35 GPRESSURE: 1293 -4637.93 -130.794 -111.805 -131.781 -4731.4 33.4007 -106.805 29.0393 -4269.69 ENERGY: 1293 2527.3866 3592.6714 5632.9013 10.8652 -89052.4904 1721.0003 0.0000 0.0000 0.0000 -75567.6654 0.0000 -75567.6654 -75567.6654 0.0000 -4585.3549 -4546.3390 329585.6008 -4585.3549 -4546.3390 PRESSURE: 1294 -4705.96 -121.524 -111.836 -121.524 -4808.63 28.8846 -111.836 28.8846 -4311.84 GPRESSURE: 1294 -4630.84 -128.841 -111.519 -134.325 -4740.46 37.4177 -106.824 30.6539 -4269.91 ENERGY: 1294 2547.9202 3601.7863 5632.4831 10.8635 -89073.5923 1730.8397 0.0000 0.0000 0.0000 -75549.6996 0.0000 -75549.6996 -75549.6996 0.0000 -4608.8078 -4547.0673 329585.6008 -4608.8078 -4547.0673 LINE MINIMIZER BRACKET: DX 0.000617896 0.00123579 DU -1.25769 17.9658 DUDX -7543.89 3424.12 25683 PRESSURE: 1295 -4683.62 -130.86 -113.188 -130.86 -4768.55 28.6667 -113.188 28.6667 -4297.84 GPRESSURE: 1295 -4639.19 -131.17 -111.856 -131.459 -4730.01 32.781 -106.811 28.8008 -4269.75 ENERGY: 1295 2525.8320 3591.8389 5632.9928 10.8982 -89049.2665 1719.6996 0.0000 0.0000 0.0000 -75568.0049 0.0000 -75568.0049 -75568.0049 0.0000 -4583.3380 -4546.3152 329585.6008 -4583.3380 -4546.3152 LINE MINIMIZER BRACKET: DX 0.00042413 0.000193766 DU -1.59718 0.339496 DUDX -7543.89 -24.8144 3424.12 PRESSURE: 1296 -4683.74 -130.72 -113.167 -130.72 -4768.94 28.6669 -113.167 28.6669 -4297.87 GPRESSURE: 1296 -4639.06 -131.129 -111.846 -131.486 -4730.15 32.8411 -106.806 28.8211 -4269.74 ENERGY: 1296 2525.9672 3591.9149 5632.9834 10.8945 -89049.5884 1719.8269 0.0000 0.0000 0.0000 -75568.0015 0.0000 -75568.0015 -75568.0015 0.0000 -4583.5200 -4546.3167 329585.6008 -4583.5200 -4546.3167 LINE MINIMIZER BRACKET: DX 0.00042413 1.93766e-05 DU -1.59718 0.00339745 DUDX -7543.89 -24.8144 319.701 PRESSURE: 1297 -4683.63 -130.837 -113.19 -130.837 -4768.6 28.6619 -113.19 28.6619 -4297.85 GPRESSURE: 1297 -4639.18 -131.158 -111.859 -131.454 -4730.03 32.7821 -106.814 28.7982 -4269.75 ENERGY: 1297 2525.8453 3591.8464 5632.9919 10.8979 -89049.3044 1719.7123 0.0000 0.0000 0.0000 -75568.0106 0.0000 -75568.0106 -75568.0106 0.0000 -4583.3627 -4546.3219 329585.6008 -4583.3627 -4546.3219 LINE MINIMIZER BRACKET: DX 1.93766e-06 1.74389e-05 DU -0.00565319 0.00905064 DUDX -24.8144 9.66084 319.701 LINE MINIMIZER REDUCING GRADIENT FROM 14518.7 TO 14.5187 PRESSURE: 1298 -4653.84 -129.375 -109.707 -129.375 -4729.65 25.0143 -109.707 25.0143 -4254.65 GPRESSURE: 1298 -4642.45 -131.258 -109.516 -131.349 -4720.28 28.8866 -105.327 25.1389 -4259.71 ENERGY: 1298 2514.5621 3588.6349 5632.6807 10.7044 -89043.7265 1722.6193 0.0000 0.0000 0.0000 -75574.5251 0.0000 -75574.5251 -75574.5251 0.0000 -4546.0486 -4540.8126 329585.6008 -4546.0486 -4540.8126 PRESSURE: 1299 -4627.97 -127.812 -106.273 -127.812 -4694.47 21.2583 -106.273 21.2583 -4215.31 GPRESSURE: 1299 -4646.24 -131.256 -107.24 -131.154 -4710.91 24.9202 -103.935 21.4074 -4250.29 ENERGY: 1299 2508.1753 3586.9549 5632.4523 10.6024 -89038.3382 1725.9889 0.0000 0.0000 0.0000 -75574.1643 0.0000 -75574.1643 -75574.1643 0.0000 -4512.5820 -4535.8138 329585.6008 -4512.5820 -4535.8138 LINE MINIMIZER BRACKET: DX 0.000686939 0.000686939 DU -6.51451 0.360792 DUDX -14518.7 -4488.81 5555.31 PRESSURE: 1300 -4641.75 -128.683 -108.148 -128.683 -4713.36 23.3186 -108.148 23.3186 -4236.53 GPRESSURE: 1300 -4644.05 -131.262 -108.472 -131.265 -4715.96 27.0942 -104.676 23.4506 -4255.37 TIMING: 1300 CPU: 13.598, 0.0099767/step Wall: 13.598, 0.0099767/step, 0.00748252 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 2511.0983 3587.6937 5632.5683 10.6476 -89041.2488 1724.0690 0.0000 0.0000 0.0000 -75575.1719 0.0000 -75575.1719 -75575.1719 0.0000 -4530.5441 -4538.4614 329585.6008 -4530.5441 -4538.4614 LINE MINIMIZER BRACKET: DX 0.000307491 0.000379448 DU -0.646826 1.00762 DUDX -4488.81 4.69267 5555.31 LINE MINIMIZER REDUCING GRADIENT FROM 15878.8 TO 15.8788 PRESSURE: 1301 -4632.45 -128.386 -108.476 -128.386 -4706.07 25.3466 -108.476 25.3466 -4235.26 GPRESSURE: 1301 -4642.57 -130.78 -109.355 -129.879 -4715.94 28.0336 -105.576 24.6563 -4260.09 ENERGY: 1301 2507.5992 3586.7530 5632.3247 10.6906 -89043.0487 1726.0622 0.0000 0.0000 0.0000 -75579.6191 0.0000 -75579.6191 -75579.6191 0.0000 -4524.5942 -4539.5348 329585.6008 -4524.5942 -4539.5348 PRESSURE: 1302 -4623.9 -128.028 -108.71 -128.028 -4699.73 27.3277 -108.71 27.3277 -4234.87 GPRESSURE: 1302 -4640.91 -130.244 -110.149 -128.447 -4715.96 28.9434 -106.385 25.8442 -4264.82 ENERGY: 1302 2505.0744 3586.1974 5632.1031 10.7573 -89044.7738 1728.1666 0.0000 0.0000 0.0000 -75582.4751 0.0000 -75582.4751 -75582.4751 0.0000 -4519.5025 -4540.5622 329585.6008 -4519.5025 -4540.5622 PRESSURE: 1303 -4610.08 -127.329 -109.129 -127.329 -4690.08 31.1904 -109.129 31.1904 -4237.04 GPRESSURE: 1303 -4638.08 -129.268 -111.702 -125.665 -4716.33 30.7423 -107.971 28.2132 -4274.61 ENERGY: 1303 2502.9499 3586.2412 5631.7260 10.9617 -89048.4425 1732.7211 0.0000 0.0000 0.0000 -75583.8426 0.0000 -75583.8426 -75583.8426 0.0000 -4512.4023 -4543.0066 329585.6008 -4512.4023 -4543.0066 PRESSURE: 1304 -4594.83 -125.754 -110.113 -125.754 -4682.72 38.5436 -110.113 38.5436 -4252.93 GPRESSURE: 1304 -4633.67 -127.337 -114.996 -120.15 -4718.18 34.2658 -111.361 32.9267 -4295.29 ENERGY: 1304 2510.4358 3590.9458 5631.2345 11.6578 -89056.3990 1743.3063 0.0000 0.0000 0.0000 -75568.8188 0.0000 -75568.8188 -75568.8188 0.0000 -4510.1618 -4549.0472 329585.6008 -4510.1618 -4549.0472 LINE MINIMIZER BRACKET: DX 0.000644888 0.00128978 DU -1.36745 15.0238 DUDX -6733.24 2456.66 21023.5 PRESSURE: 1305 -4613.45 -127.519 -109.042 -127.519 -4692.33 30.1649 -109.042 30.1649 -4236.11 GPRESSURE: 1305 -4638.86 -129.523 -111.303 -126.406 -4716.24 30.2601 -107.567 27.5782 -4271.98 ENERGY: 1305 2503.1369 3586.0783 5631.8185 10.8975 -89047.4795 1731.4526 0.0000 0.0000 0.0000 -75584.0957 0.0000 -75584.0957 -75584.0957 0.0000 -4513.9638 -4542.3615 329585.6008 -4513.9638 -4542.3615 LINE MINIMIZER BRACKET: DX 0.000471824 0.000173065 DU -1.62056 0.253105 DUDX -6733.24 -14.3707 2456.66 LINE MINIMIZER REDUCING GRADIENT FROM 14552.5 TO 14.5525 PRESSURE: 1306 -4649.1 -129.69 -104.446 -129.69 -4727.16 28.8429 -104.446 28.8429 -4281.11 GPRESSURE: 1306 -4644.11 -130.731 -111.125 -128.007 -4723.07 29.0371 -105.249 26.2528 -4283.88 ENERGY: 1306 2513.8586 3589.0523 5631.1215 11.2127 -89071.9091 1735.4121 0.0000 0.0000 0.0000 -75591.2518 0.0000 -75591.2518 -75591.2518 0.0000 -4552.4560 -4550.3544 329585.6008 -4552.4560 -4550.3544 PRESSURE: 1307 -4688.51 -131.986 -99.8481 -131.986 -4765.65 27.3733 -99.8481 27.3733 -4329.51 GPRESSURE: 1307 -4649.78 -132.095 -110.998 -129.79 -4730.28 27.7649 -102.97 24.8769 -4295.96 ENERGY: 1307 2527.9584 3593.3124 5630.4904 11.6062 -89096.5057 1739.7839 0.0000 0.0000 0.0000 -75593.3544 0.0000 -75593.3544 -75593.3544 0.0000 -4594.5574 -4558.6779 329585.6008 -4594.5574 -4558.6779 PRESSURE: 1308 -4777.95 -136.587 -90.437 -136.587 -4853.44 24.2951 -90.437 24.2951 -4437.15 GPRESSURE: 1308 -4661.75 -134.951 -110.714 -133.51 -4745.61 25.3899 -98.2973 22.3423 -4321.28 ENERGY: 1308 2566.3569 3605.6933 5629.4252 12.6234 -89146.1911 1749.8404 0.0000 0.0000 0.0000 -75582.2519 0.0000 -75582.2519 -75582.2519 0.0000 -4689.5137 -4576.2117 329585.6008 -4689.5137 -4576.2117 LINE MINIMIZER BRACKET: DX 0.000666593 0.00133319 DU -2.10257 11.1025 DUDX -6965.76 667.235 16110.6 PRESSURE: 1309 -4684.43 -131.761 -100.316 -131.761 -4761.61 27.5146 -100.316 27.5146 -4324.51 GPRESSURE: 1309 -4649.22 -131.961 -111.016 -129.613 -4729.52 27.8825 -103.203 25.0042 -4294.74 ENERGY: 1309 2526.3960 3592.8285 5630.5506 11.5634 -89094.0353 1739.3277 0.0000 0.0000 0.0000 -75593.3692 0.0000 -75593.3692 -75593.3692 0.0000 -4590.1815 -4557.8273 329585.6008 -4590.1815 -4557.8273 LINE MINIMIZER BRACKET: DX 0.000599934 6.66593e-05 DU -2.11739 0.014814 DUDX -6965.76 -98.1571 667.235 PRESSURE: 1310 -4685.05 -131.798 -100.245 -131.798 -4762.24 27.4869 -100.245 27.4869 -4325.27 GPRESSURE: 1310 -4649.31 -131.984 -111.014 -129.642 -4729.65 27.8589 -103.167 24.9787 -4294.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2526.6332 3592.9018 5630.5413 11.5699 -89094.4167 1739.3973 0.0000 0.0000 0.0000 -75593.3733 0.0000 -75593.3733 -75593.3733 0.0000 -4590.8530 -4557.9609 329585.6008 -4590.8530 -4557.9609 LINE MINIMIZER BRACKET: DX 1.02111e-05 5.64483e-05 DU -0.00405235 0.0188664 DUDX -98.1571 19.1231 667.235 PRESSURE: 1311 -4684.99 -131.795 -100.249 -131.795 -4762.18 27.4876 -100.249 27.4876 -4325.2 GPRESSURE: 1311 -4649.3 -131.982 -111.012 -129.64 -4729.64 27.8588 -103.168 24.9792 -4294.91 ENERGY: 1311 2526.6094 3592.8944 5630.5422 11.5692 -89094.3811 1739.3903 0.0000 0.0000 0.0000 -75593.3755 0.0000 -75593.3755 -75593.3755 0.0000 -4590.7889 -4557.9504 329585.6008 -4590.7889 -4557.9504 LINE MINIMIZER BRACKET: DX 9.18996e-06 1.02111e-06 DU -0.00631992 0.00226758 DUDX -98.1571 7.36166 19.1231 LINE MINIMIZER REDUCING GRADIENT FROM 14446.4 TO 14.4464 PRESSURE: 1312 -4691.67 -131.88 -95.9704 -131.88 -4760.46 26.886 -95.9704 26.886 -4324.5 GPRESSURE: 1312 -4652.12 -133.786 -111.211 -131.74 -4725.15 28.8539 -102.173 26.945 -4286.9 ENERGY: 1312 2528.2962 3592.8777 5629.8662 11.7564 -89105.4870 1742.2295 0.0000 0.0000 0.0000 -75600.4610 0.0000 -75600.4610 -75600.4610 0.0000 -4592.2122 -4554.7193 329585.6008 -4592.2122 -4554.7193 PRESSURE: 1313 -4701.89 -132.129 -91.7109 -132.129 -4762.13 26.2146 -91.7109 26.2146 -4327.31 GPRESSURE: 1313 -4655.22 -135.784 -111.468 -134.034 -4720.72 29.8106 -101.244 28.8738 -4279.24 ENERGY: 1313 2533.2575 3594.1228 5629.2630 12.0417 -89116.6486 1745.4535 0.0000 0.0000 0.0000 -75602.5101 0.0000 -75602.5101 -75602.5101 0.0000 -4597.1090 -4551.7256 329585.6008 -4597.1090 -4551.7256 PRESSURE: 1314 -4732.95 -133.037 -82.8573 -133.037 -4776.15 24.8138 -82.8573 24.8138 -4343.36 GPRESSURE: 1314 -4662.28 -140.216 -111.765 -139.097 -4712.63 31.7401 -99.1762 32.7397 -4264.89 ENERGY: 1314 2553.0402 3600.3969 5628.2760 12.9034 -89139.3264 1753.1220 0.0000 0.0000 0.0000 -75591.5879 0.0000 -75591.5879 -75591.5879 0.0000 -4617.4895 -4546.6011 329585.6008 -4617.4895 -4546.6011 LINE MINIMIZER BRACKET: DX 0.000658405 0.00131681 DU -2.04909 10.9222 DUDX -6907.09 665.436 15941.5 PRESSURE: 1315 -4700.68 -132.122 -92.1241 -132.122 -4761.75 26.2632 -92.1241 26.2632 -4326.86 GPRESSURE: 1315 -4654.86 -135.6 -111.426 -133.822 -4721.1 29.6958 -101.323 28.6603 -4279.98 ENERGY: 1315 2532.6139 3593.9415 5629.3200 12.0088 -89115.5017 1745.1133 0.0000 0.0000 0.0000 -75602.5042 0.0000 -75602.5042 -75602.5042 0.0000 -4596.4302 -4551.9815 329585.6008 -4596.4302 -4551.9815 LINE MINIMIZER BRACKET: DX 6.58405e-05 0.00131681 DU -0.00589679 10.9222 DUDX -93.4735 665.436 15941.5 PRESSURE: 1316 -4701.37 -132.13 -91.8961 -132.13 -4761.97 26.2406 -91.8961 26.2406 -4327.1 GPRESSURE: 1316 -4655.08 -135.705 -111.453 -133.944 -4720.9 29.7639 -101.282 28.7839 -4279.56 ENERGY: 1316 2532.9698 3594.0413 5629.2881 12.0270 -89116.1483 1745.3031 0.0000 0.0000 0.0000 -75602.5190 0.0000 -75602.5190 -75602.5190 0.0000 -4596.8118 -4551.8439 329585.6008 -4596.8118 -4551.8439 LINE MINIMIZER BRACKET: DX 3.68254e-05 2.90151e-05 DU -0.0147857 0.00888888 DUDX -93.4735 331.085 665.436 PRESSURE: 1317 -4701.21 -132.129 -91.9488 -132.129 -4761.91 26.2503 -91.9488 26.2503 -4327.04 GPRESSURE: 1317 -4655.03 -135.683 -111.448 -133.918 -4720.94 29.7534 -101.292 28.7605 -4279.65 ENERGY: 1317 2532.8885 3594.0184 5629.2953 12.0229 -89115.9998 1745.2601 0.0000 0.0000 0.0000 -75602.5146 0.0000 -75602.5146 -75602.5146 0.0000 -4596.7218 -4551.8720 329585.6008 -4596.7218 -4551.8720 LINE MINIMIZER BRACKET: DX 8.32136e-06 2.90151e-05 DU -0.00436056 0.00888888 DUDX 235.282 331.085 665.436 PRESSURE: 1318 -4701.37 -132.13 -91.8961 -132.13 -4761.97 26.2406 -91.8961 26.2406 -4327.1 GPRESSURE: 1318 -4655.08 -135.705 -111.453 -133.944 -4720.9 29.7639 -101.282 28.7839 -4279.56 ENERGY: 1318 2532.9698 3594.0413 5629.2881 12.0270 -89116.1483 1745.3031 0.0000 0.0000 0.0000 -75602.5190 0.0000 -75602.5190 -75602.5190 0.0000 -4596.8118 -4551.8439 329585.6008 -4596.8118 -4551.8439 LINE MINIMIZER REDUCING GRADIENT FROM 17995.2 TO 17.9952 PRESSURE: 1319 -4657.83 -130.668 -95.8825 -130.668 -4731.83 30.0118 -95.8825 30.0118 -4299.98 GPRESSURE: 1319 -4641.8 -136.128 -111.478 -134.187 -4717.31 31.6999 -103.369 32.2481 -4277.96 ENERGY: 1319 2521.8991 3591.4204 5628.6919 12.0322 -89112.5448 1748.6602 0.0000 0.0000 0.0000 -75609.8411 0.0000 -75609.8411 -75609.8411 0.0000 -4563.2173 -4545.6912 329585.6008 -4563.2173 -4545.6912 PRESSURE: 1320 -4618.84 -129.311 -99.8957 -129.311 -4706.06 33.7485 -99.8957 33.7485 -4277.33 GPRESSURE: 1320 -4629.02 -136.64 -111.53 -134.524 -4713.98 33.6775 -105.495 35.7593 -4276.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2515.2909 3590.0740 5628.1574 12.1074 -89109.0616 1752.4925 0.0000 0.0000 0.0000 -75610.9394 0.0000 -75610.9394 -75610.9394 0.0000 -4534.0742 -4539.9485 329585.6008 -4534.0742 -4539.9485 PRESSURE: 1321 -4554.43 -127.327 -107.518 -127.327 -4667.7 41.0263 -107.518 41.0263 -4245.09 GPRESSURE: 1321 -4604.9 -138.331 -111.298 -135.894 -4708.15 37.647 -109.394 42.8128 -4275.7 ENERGY: 1321 2515.4832 3591.2125 5627.2755 12.4729 -89102.4709 1761.6825 0.0000 0.0000 0.0000 -75594.3444 0.0000 -75594.3444 -75594.3444 0.0000 -4489.0753 -4529.5872 329585.6008 -4489.0753 -4529.5872 LINE MINIMIZER BRACKET: DX 0.000577697 0.00115539 DU -1.09833 16.5951 DUDX -7278.45 3484.74 25217.9 PRESSURE: 1322 -4630.92 -129.693 -98.633 -129.693 -4713.87 32.5413 -98.633 32.5413 -4284.18 GPRESSURE: 1322 -4633.06 -136.42 -111.545 -134.364 -4714.99 33.0303 -104.843 34.6133 -4277.17 ENERGY: 1322 2516.9402 3590.3700 5628.3235 12.0754 -89110.1533 1751.1993 0.0000 0.0000 0.0000 -75611.2449 0.0000 -75611.2449 -75611.2449 0.0000 -4542.9904 -4541.7390 329585.6008 -4542.9904 -4541.7390 LINE MINIMIZER BRACKET: DX 0.000390811 0.000186886 DU -1.40384 0.305501 DUDX -7278.45 -3.49176 3484.74 LINE MINIMIZER REDUCING GRADIENT FROM 18952.7 TO 18.9527 PRESSURE: 1323 -4609.07 -131.153 -100.657 -131.153 -4690.5 35.21 -100.657 35.21 -4262.33 GPRESSURE: 1323 -4631.85 -137.028 -106.154 -134.818 -4708.89 33.4503 -101.915 37.0788 -4277.39 ENERGY: 1323 2509.7733 3588.4723 5627.7620 11.7371 -89111.8517 1755.1235 0.0000 0.0000 0.0000 -75618.9835 0.0000 -75618.9835 -75618.9835 0.0000 -4520.6327 -4539.3789 329585.6008 -4520.6327 -4539.3789 PRESSURE: 1324 -4591.83 -132.691 -102.553 -132.691 -4671.7 37.7891 -102.553 37.7891 -4245.13 GPRESSURE: 1324 -4631.05 -137.674 -100.619 -135.337 -4703.03 33.8794 -98.8375 39.5592 -4278.14 ENERGY: 1324 2506.8347 3587.8737 5627.2615 11.4924 -89113.7294 1759.5446 0.0000 0.0000 0.0000 -75620.7225 0.0000 -75620.7225 -75620.7225 0.0000 -4502.8864 -4537.4037 329585.6008 -4502.8864 -4537.4037 PRESSURE: 1325 -4571.07 -135.988 -106.037 -135.988 -4647.06 42.784 -106.037 42.784 -4224.11 GPRESSURE: 1325 -4630.5 -139.036 -89.1855 -136.528 -4691.26 34.8996 -92.2904 44.6268 -4280.54 ENERGY: 1325 2513.6630 3590.5776 5626.4425 11.2807 -89117.6932 1769.9853 0.0000 0.0000 0.0000 -75605.7441 0.0000 -75605.7441 -75605.7441 0.0000 -4480.7483 -4534.1018 329585.6008 -4480.7483 -4534.1018 LINE MINIMIZER BRACKET: DX 0.000567074 0.00113415 DU -1.73897 14.9783 DUDX -8335.7 2323.67 23846.3 PRESSURE: 1326 -4595.15 -132.333 -102.139 -132.333 -4675.37 37.2267 -102.139 37.2267 -4248.4 GPRESSURE: 1326 -4631.18 -137.516 -101.807 -135.199 -4704.27 33.7698 -99.4982 39.0122 -4277.89 ENERGY: 1326 2507.1106 3587.8929 5627.3643 11.5373 -89113.2932 1758.5483 0.0000 0.0000 0.0000 -75620.8399 0.0000 -75620.8399 -75620.8399 0.0000 -4506.3037 -4537.7804 329585.6008 -4506.3037 -4537.7804 LINE MINIMIZER BRACKET: DX 0.000444844 0.00012223 DU -1.85634 0.117378 DUDX -8335.7 21.7998 2323.67 PRESSURE: 1327 -4596.4 -132.208 -101.998 -132.208 -4676.74 37.0502 -101.998 37.0502 -4249.65 GPRESSURE: 1327 -4631.22 -137.461 -102.25 -135.156 -4704.71 33.7605 -99.7476 38.8413 -4277.82 ENERGY: 1327 2507.2598 3587.9148 5627.4023 11.5547 -89113.1320 1758.1917 0.0000 0.0000 0.0000 -75620.8087 0.0000 -75620.8087 -75620.8087 0.0000 -4507.5951 -4537.9149 329585.6008 -4507.5951 -4537.9149 LINE MINIMIZER BRACKET: DX 4.44844e-05 0.00012223 DU -0.0311816 0.117378 DUDX -815.764 21.7998 2323.67 PRESSURE: 1328 -4595.27 -132.324 -102.127 -132.324 -4675.49 37.2062 -102.127 37.2062 -4248.52 GPRESSURE: 1328 -4631.18 -137.514 -101.853 -135.198 -4704.31 33.7658 -99.5255 38.9925 -4277.88 ENERGY: 1328 2507.1243 3587.8947 5627.3680 11.5390 -89113.2746 1758.5125 0.0000 0.0000 0.0000 -75620.8360 0.0000 -75620.8360 -75620.8360 0.0000 -4506.4287 -4537.7909 329585.6008 -4506.4287 -4537.7909 LINE MINIMIZER BRACKET: DX 4.44844e-06 0.00012223 DU -0.00383591 0.117378 DUDX -61.9399 21.7998 2323.67 PRESSURE: 1329 -4595.16 -132.332 -102.138 -132.332 -4675.38 37.2249 -102.138 37.2249 -4248.41 GPRESSURE: 1329 -4631.18 -137.515 -101.811 -135.199 -4704.28 33.7696 -99.5007 39.0104 -4277.89 ENERGY: 1329 2507.1119 3587.8930 5627.3646 11.5375 -89113.2916 1758.5447 0.0000 0.0000 0.0000 -75620.8397 0.0000 -75620.8397 -75620.8397 0.0000 -4506.3165 -4537.7817 329585.6008 -4506.3165 -4537.7817 LINE MINIMIZER BRACKET: DX 4.44844e-07 0.00012223 DU -0.00013858 0.117378 DUDX 13.4254 21.7998 2323.67 PRESSURE: 1330 -4595.15 -132.333 -102.139 -132.333 -4675.37 37.2267 -102.139 37.2267 -4248.4 GPRESSURE: 1330 -4631.18 -137.516 -101.807 -135.199 -4704.27 33.7698 -99.4982 39.0122 -4277.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2507.1106 3587.8929 5627.3643 11.5373 -89113.2932 1758.5483 0.0000 0.0000 0.0000 -75620.8399 0.0000 -75620.8399 -75620.8399 0.0000 -4506.3037 -4537.7804 329585.6008 -4506.3037 -4537.7804 LINE MINIMIZER REDUCING GRADIENT FROM 15163.9 TO 15.1639 PRESSURE: 1331 -4624.01 -135.875 -104.331 -135.875 -4705.4 36.3824 -104.331 36.3824 -4265.62 GPRESSURE: 1331 -4632.22 -139.707 -104.456 -135.618 -4711.38 34.3902 -101.612 41.4194 -4269.81 ENERGY: 1331 2516.7419 3589.5706 5626.8912 11.1312 -89135.0831 1762.6513 0.0000 0.0000 0.0000 -75628.0969 0.0000 -75628.0969 -75628.0969 0.0000 -4531.6729 -4537.8042 329585.6008 -4531.6729 -4537.8042 PRESSURE: 1332 -4656.49 -139.355 -106.472 -139.355 -4739.03 35.4758 -106.472 35.4758 -4286.3 GPRESSURE: 1332 -4633.54 -141.811 -107.095 -135.948 -4718.73 35.0455 -103.704 43.8456 -4261.96 ENERGY: 1332 2529.2670 3592.2603 5626.4849 10.8672 -89157.0080 1767.1580 0.0000 0.0000 0.0000 -75630.9707 0.0000 -75630.9707 -75630.9707 0.0000 -4560.6037 -4538.0760 329585.6008 -4560.6037 -4538.0760 PRESSURE: 1333 -4732.07 -146.892 -110.517 -146.892 -4817.18 33.527 -110.517 33.527 -4338.07 GPRESSURE: 1333 -4636.75 -146.481 -112.23 -137.082 -4734.14 36.4558 -107.726 48.7732 -4247 ENERGY: 1333 2563.0400 3600.6770 5625.8699 10.7673 -89201.2772 1777.4523 0.0000 0.0000 0.0000 -75623.4708 0.0000 -75623.4708 -75623.4708 0.0000 -4629.1074 -4539.3001 329585.6008 -4629.1074 -4539.3001 LINE MINIMIZER BRACKET: DX 0.000626453 0.00125291 DU -2.87379 7.4999 DUDX -8173.02 -1144.9 13066.2 PRESSURE: 1334 -4663.43 -140.093 -106.887 -140.093 -4746.17 35.3092 -106.887 35.3092 -4290.89 GPRESSURE: 1334 -4633.86 -142.272 -107.611 -136.051 -4720.21 35.1993 -104.112 44.3522 -4260.46 ENERGY: 1334 2532.1199 3592.9197 5626.4115 10.8314 -89161.4230 1768.1093 0.0000 0.0000 0.0000 -75631.0310 0.0000 -75631.0310 -75631.0310 0.0000 -4566.8323 -4538.1757 329585.6008 -4566.8323 -4538.1757 LINE MINIMIZER BRACKET: DX 0.000125291 0.00112761 DU -0.0603425 7.56024 DUDX -1144.9 265.852 13066.2 PRESSURE: 1335 -4662.18 -139.967 -106.82 -139.967 -4744.88 35.3478 -106.82 35.3478 -4290.08 GPRESSURE: 1335 -4633.79 -142.197 -107.527 -136.038 -4719.93 35.1809 -104.047 44.2704 -4260.75 ENERGY: 1335 2531.6041 3592.7995 5626.4244 10.8374 -89160.6386 1767.9389 0.0000 0.0000 0.0000 -75631.0343 0.0000 -75631.0343 -75631.0343 0.0000 -4565.7154 -4538.1585 329585.6008 -4565.7154 -4538.1585 LINE MINIMIZER BRACKET: DX 0.00010301 2.22809e-05 DU -0.0636393 0.00329676 DUDX -1144.9 14.8605 265.852 LINE MINIMIZER REDUCING GRADIENT FROM 16604.2 TO 16.6042 PRESSURE: 1336 -4667.83 -135.843 -106.767 -135.843 -4746.88 35.5662 -106.767 35.5662 -4314.49 GPRESSURE: 1336 -4628.3 -139.131 -107.609 -131.319 -4714.9 34.7752 -105.047 44.2507 -4275.54 ENERGY: 1336 2532.4842 3593.7075 5625.9579 10.7371 -89172.9917 1772.4305 0.0000 0.0000 0.0000 -75637.6744 0.0000 -75637.6744 -75637.6744 0.0000 -4576.4030 -4539.5821 329585.6008 -4576.4030 -4539.5821 PRESSURE: 1337 -4677.44 -131.767 -106.733 -131.767 -4752.95 35.7397 -106.733 35.7397 -4343.36 GPRESSURE: 1337 -4623.18 -136.117 -107.708 -126.675 -4710.39 34.4461 -106.066 44.3059 -4291.35 ENERGY: 1337 2537.6072 3596.0714 5625.5568 10.7217 -89185.6449 1777.3622 0.0000 0.0000 0.0000 -75638.3256 0.0000 -75638.3256 -75638.3256 0.0000 -4591.2490 -4541.6373 329585.6008 -4591.2490 -4541.6373 PRESSURE: 1338 -4707.97 -123.526 -107.149 -123.526 -4776.12 36.0266 -107.149 36.0266 -4413.6 GPRESSURE: 1338 -4613.52 -129.987 -108.396 -117.371 -4701.7 34.0553 -108.622 44.6932 -4325.09 ENERGY: 1338 2560.5782 3605.2088 5624.9555 10.9606 -89211.1814 1788.6206 0.0000 0.0000 0.0000 -75620.8578 0.0000 -75620.8578 -75620.8578 0.0000 -4632.5631 -4546.7705 329585.6008 -4632.5631 -4546.7705 LINE MINIMIZER BRACKET: DX 0.00058976 0.00117952 DU -0.651222 17.4679 DUDX -6203.32 4244.5 25333 PRESSURE: 1339 -4673.19 -133.367 -106.732 -133.367 -4750.07 35.6346 -106.732 35.6346 -4331.36 GPRESSURE: 1339 -4625.2 -137.296 -107.65 -128.496 -4712.13 34.5258 -105.643 44.2337 -4284.94 ENERGY: 1339 2535.0670 3594.9586 5625.7081 10.7174 -89180.5958 1775.3516 0.0000 0.0000 0.0000 -75638.7931 0.0000 -75638.7931 -75638.7931 0.0000 -4584.8705 -4540.7578 329585.6008 -4584.8705 -4540.7578 LINE MINIMIZER BRACKET: DX 0.000355757 0.000234004 DU -1.11873 0.467506 DUDX -6203.32 92.5084 4244.5 PRESSURE: 1340 -4672.61 -133.634 -106.726 -133.634 -4749.72 35.6201 -106.726 35.6201 -4329.63 GPRESSURE: 1340 -4625.53 -137.498 -107.637 -128.797 -4712.44 34.5415 -105.575 44.2266 -4284.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2534.7393 3594.8096 5625.7320 10.7179 -89179.8573 1775.0522 0.0000 0.0000 0.0000 -75638.8063 0.0000 -75638.8063 -75638.8063 0.0000 -4583.9872 -4540.6614 329585.6008 -4583.9872 -4540.6614 LINE MINIMIZER BRACKET: DX 0.000320181 3.55757e-05 DU -1.13189 0.0131593 DUDX -6203.32 -537.769 92.5084 PRESSURE: 1341 -4672.77 -133.556 -106.732 -133.556 -4749.82 35.6303 -106.732 35.6303 -4330.12 GPRESSURE: 1341 -4625.42 -137.44 -107.645 -128.709 -4712.34 34.5429 -105.6 44.235 -4284.28 ENERGY: 1341 2534.8348 3594.8532 5625.7249 10.7177 -89180.0673 1775.1407 0.0000 0.0000 0.0000 -75638.7960 0.0000 -75638.7960 -75638.7960 0.0000 -4584.2371 -4540.6792 329585.6008 -4584.2371 -4540.6792 LINE MINIMIZER BRACKET: DX 0.000320181 1.05389e-05 DU -1.13189 0.0103344 DUDX -6203.32 -537.769 -351.161 PRESSURE: 1342 -4672.61 -133.634 -106.726 -133.634 -4749.72 35.6201 -106.726 35.6201 -4329.63 GPRESSURE: 1342 -4625.53 -137.498 -107.637 -128.797 -4712.44 34.5415 -105.575 44.2266 -4284.02 ENERGY: 1342 2534.7393 3594.8096 5625.7320 10.7179 -89179.8573 1775.0522 0.0000 0.0000 0.0000 -75638.8063 0.0000 -75638.8063 -75638.8063 0.0000 -4583.9872 -4540.6614 329585.6008 -4583.9872 -4540.6614 LINE MINIMIZER REDUCING GRADIENT FROM 16259.5 TO 16.2595 PRESSURE: 1343 -4642.95 -134.398 -103.676 -134.398 -4720.65 37.0078 -103.676 37.0078 -4285.87 GPRESSURE: 1343 -4622.27 -139.847 -102.891 -131.58 -4707.8 35.2918 -101.543 44.2811 -4274.65 ENERGY: 1343 2523.8693 3592.1358 5625.0118 10.7319 -89176.1439 1778.3574 0.0000 0.0000 0.0000 -75646.0376 0.0000 -75646.0376 -75646.0376 0.0000 -4549.8233 -4534.9072 329585.6008 -4549.8233 -4534.9072 PRESSURE: 1344 -4616.97 -135.075 -100.675 -135.075 -4695.21 38.4149 -100.675 38.4149 -4245.72 GPRESSURE: 1344 -4619.18 -142.177 -98.2117 -134.337 -4703.26 36.1265 -97.5914 44.4137 -4265.56 ENERGY: 1344 2516.3804 3590.6599 5624.3532 10.8536 -89172.5038 1782.0673 0.0000 0.0000 0.0000 -75648.1894 0.0000 -75648.1894 -75648.1894 0.0000 -4519.3017 -4529.3361 329585.6008 -4519.3017 -4529.3361 PRESSURE: 1345 -4576.34 -136.319 -94.5946 -136.319 -4655.94 40.9442 -94.5946 40.9442 -4176.24 GPRESSURE: 1345 -4613.79 -146.861 -88.8454 -139.938 -4695.14 37.6931 -89.7088 44.5358 -4248.2 ENERGY: 1345 2511.5390 3591.2927 5623.2244 11.4107 -89165.7633 1790.7603 0.0000 0.0000 0.0000 -75637.5362 0.0000 -75637.5362 -75637.5362 0.0000 -4469.5065 -4519.0389 329585.6008 -4469.5065 -4519.0389 LINE MINIMIZER BRACKET: DX 0.000600078 0.00120016 DU -2.1518 10.6532 DUDX -7903.25 457.831 17246.8 PRESSURE: 1346 -4619.36 -135.045 -100.98 -135.045 -4697.57 38.266 -100.98 38.266 -4249.58 GPRESSURE: 1346 -4619.44 -141.98 -98.6817 -134.096 -4703.69 36.032 -97.9914 44.3902 -4266.46 ENERGY: 1346 2516.9773 3590.7536 5624.4163 10.8366 -89172.8462 1781.6777 0.0000 0.0000 0.0000 -75648.1847 0.0000 -75648.1847 -75648.1847 0.0000 -4522.1689 -4529.8655 329585.6008 -4522.1689 -4529.8655 LINE MINIMIZER BRACKET: DX 6.00078e-05 0.00120016 DU -0.00470763 10.6532 DUDX -378.949 457.831 17246.8 PRESSURE: 1347 -4618 -135.065 -100.804 -135.065 -4696.22 38.3639 -100.804 38.3639 -4247.38 GPRESSURE: 1347 -4619.31 -142.097 -98.4119 -134.237 -4703.46 36.0983 -97.7603 44.4174 -4265.96 ENERGY: 1347 2516.6311 3590.6984 5624.3801 10.8462 -89172.6607 1781.9005 0.0000 0.0000 0.0000 -75648.2045 0.0000 -75648.2045 -75648.2045 0.0000 -4520.5338 -4529.5745 329585.6008 -4520.5338 -4529.5745 LINE MINIMIZER BRACKET: DX 3.4393e-05 2.56147e-05 DU -0.0198019 0.0150943 DUDX -378.949 100.73 457.831 PRESSURE: 1348 -4618.12 -135.064 -100.828 -135.064 -4696.35 38.3559 -100.828 38.3559 -4247.59 GPRESSURE: 1348 -4619.31 -142.087 -98.4459 -134.223 -4703.47 36.0936 -97.7901 44.4169 -4266 ENERGY: 1348 2516.6652 3590.7038 5624.3837 10.8452 -89172.6708 1781.8781 0.0000 0.0000 0.0000 -75648.1948 0.0000 -75648.1948 -75648.1948 0.0000 -4520.6868 -4529.5933 329585.6008 -4520.6868 -4529.5933 LINE MINIMIZER BRACKET: DX 3.4393e-06 2.56147e-05 DU -0.00969803 0.0150943 DUDX 52.7545 100.73 457.831 PRESSURE: 1349 -4618 -135.065 -100.804 -135.065 -4696.22 38.3639 -100.804 38.3639 -4247.38 GPRESSURE: 1349 -4619.31 -142.097 -98.4119 -134.237 -4703.46 36.0983 -97.7603 44.4174 -4265.96 ENERGY: 1349 2516.6311 3590.6984 5624.3801 10.8462 -89172.6607 1781.9005 0.0000 0.0000 0.0000 -75648.2045 0.0000 -75648.2045 -75648.2045 0.0000 -4520.5338 -4529.5745 329585.6008 -4520.5338 -4529.5745 LINE MINIMIZER REDUCING GRADIENT FROM 14886.5 TO 14.8865 PRESSURE: 1350 -4608.19 -138.727 -100.085 -138.727 -4694.78 39.0516 -100.085 39.0516 -4238.72 GPRESSURE: 1350 -4618.92 -145.453 -97.8271 -137.043 -4705.82 37.9061 -96.5329 45.1454 -4263.65 TIMING: 1350 CPU: 14.0836, 0.00971226/step Wall: 14.0836, 0.00971224/step, 0.00714929 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 2514.3213 3590.9238 5623.5572 10.9669 -89179.7640 1785.0781 0.0000 0.0000 0.0000 -75654.9166 0.0000 -75654.9166 -75654.9166 0.0000 -4513.8952 -4529.4625 329585.6008 -4513.8952 -4529.4625 PRESSURE: 1351 -4601.94 -142.429 -99.3368 -142.429 -4696.86 39.7501 -99.3368 39.7501 -4233.58 GPRESSURE: 1351 -4618.79 -148.836 -97.2044 -139.89 -4708.37 39.7598 -95.2731 45.9073 -4261.71 ENERGY: 1351 2515.0524 3592.2995 5622.8225 11.2222 -89186.9904 1788.6389 0.0000 0.0000 0.0000 -75656.9549 0.0000 -75656.9549 -75656.9549 0.0000 -4510.7918 -4529.6243 329585.6008 -4510.7918 -4529.6243 PRESSURE: 1352 -4600.41 -149.853 -97.6406 -149.853 -4712.28 40.9213 -97.6406 40.9213 -4233.78 GPRESSURE: 1352 -4619.55 -155.555 -95.734 -145.579 -4714.75 43.3221 -92.5254 47.2735 -4258.94 ENERGY: 1352 2525.6656 3598.4999 5621.6239 12.1325 -89202.1098 1796.9600 0.0000 0.0000 0.0000 -75647.2279 0.0000 -75647.2279 -75647.2279 0.0000 -4515.4924 -4531.0767 329585.6008 -4515.4924 -4531.0767 LINE MINIMIZER BRACKET: DX 0.000607826 0.00121565 DU -2.03834 9.72698 DUDX -7242.03 427.463 15877.7 PRESSURE: 1353 -4602.43 -142.052 -99.4329 -142.052 -4696.51 39.6808 -99.4329 39.6808 -4233.91 GPRESSURE: 1353 -4618.82 -148.49 -97.2905 -139.599 -4708.12 39.5723 -95.4186 45.8305 -4261.87 ENERGY: 1353 2514.8423 3592.1102 5622.8919 11.1906 -89186.2681 1788.2653 0.0000 0.0000 0.0000 -75656.9678 0.0000 -75656.9678 -75656.9678 0.0000 -4510.9503 -4529.6029 329585.6008 -4510.9503 -4529.6029 LINE MINIMIZER BRACKET: DX 0.000547043 6.07826e-05 DU -2.05124 0.0128973 DUDX -7242.03 -340.84 427.463 PRESSURE: 1354 -4602.27 -142.164 -99.3901 -142.164 -4696.61 39.7148 -99.3901 39.7148 -4233.82 GPRESSURE: 1354 -4618.8 -148.591 -97.2503 -139.684 -4708.2 39.6429 -95.3606 45.867 -4261.84 ENERGY: 1354 2514.9038 3592.1673 5622.8704 11.2002 -89186.4928 1788.3800 0.0000 0.0000 0.0000 -75656.9710 0.0000 -75656.9710 -75656.9710 0.0000 -4510.9002 -4529.6117 329585.6008 -4510.9002 -4529.6117 LINE MINIMIZER BRACKET: DX 1.87306e-05 4.20519e-05 DU -0.00321278 0.0161101 DUDX -340.84 -104.197 427.463 PRESSURE: 1355 -4602.23 -142.19 -99.3834 -142.19 -4696.64 39.7159 -99.3834 39.7159 -4233.81 GPRESSURE: 1355 -4618.8 -148.616 -97.2448 -139.704 -4708.22 39.6535 -95.3507 45.8685 -4261.84 ENERGY: 1355 2514.9190 3592.1812 5622.8653 11.2025 -89186.5518 1788.4076 0.0000 0.0000 0.0000 -75656.9762 0.0000 -75656.9762 -75656.9762 0.0000 -4510.8947 -4529.6203 329585.6008 -4510.8947 -4529.6203 LINE MINIMIZER BRACKET: DX 4.49589e-06 3.7556e-05 DU -0.00518491 0.021295 DUDX -104.197 -47.3768 427.463 PRESSURE: 1356 -4602.2 -142.223 -99.39 -142.223 -4696.67 39.7189 -99.39 39.7189 -4233.79 GPRESSURE: 1356 -4618.8 -148.646 -97.2521 -139.732 -4708.24 39.6631 -95.3541 45.8718 -4261.83 ENERGY: 1356 2514.9318 3592.1928 5622.8610 11.2045 -89186.5976 1788.4307 0.0000 0.0000 0.0000 -75656.9769 0.0000 -75656.9769 -75656.9769 0.0000 -4510.8861 -4529.6230 329585.6008 -4510.8861 -4529.6230 LINE MINIMIZER BRACKET: DX 3.7556e-06 3.38004e-05 DU -0.000661021 0.021956 DUDX -47.3768 0.149453 427.463 LINE MINIMIZER REDUCING GRADIENT FROM 17509.4 TO 17.5094 PRESSURE: 1357 -4631.86 -142.225 -96.714 -142.225 -4714.46 41.0418 -96.714 41.0418 -4285.48 GPRESSURE: 1357 -4627.25 -147.012 -96.8503 -137.245 -4703.95 42.3801 -95.0742 49.0064 -4283.45 ENERGY: 1357 2522.2404 3595.2023 5622.2080 11.2309 -89207.9788 1792.9426 0.0000 0.0000 0.0000 -75664.1547 0.0000 -75664.1547 -75664.1547 0.0000 -4543.9309 -4538.2162 329585.6008 -4543.9309 -4538.2162 PRESSURE: 1358 -4665.8 -142.228 -94.1472 -142.228 -4736.4 42.3165 -94.1472 42.3165 -4341.22 GPRESSURE: 1358 -4636.04 -145.379 -96.5515 -134.781 -4699.87 45.0612 -94.8965 52.1141 -4305.5 ENERGY: 1358 2533.2534 3599.3738 5621.6174 11.3122 -89229.5619 1797.8940 0.0000 0.0000 0.0000 -75666.1111 0.0000 -75666.1111 -75666.1111 0.0000 -4581.1422 -4547.1385 329585.6008 -4581.1422 -4547.1385 PRESSURE: 1359 -4746.37 -142.759 -88.9103 -142.759 -4793 44.7728 -88.9103 44.7728 -4464.24 GPRESSURE: 1359 -4654.48 -142.616 -95.8146 -130.407 -4692.56 50.3189 -94.4415 58.2424 -4350.29 ENERGY: 1359 2566.4626 3611.2056 5620.6220 11.6405 -89273.2157 1809.1808 0.0000 0.0000 0.0000 -75654.1041 0.0000 -75654.1041 -75654.1041 0.0000 -4667.8712 -4565.7773 329585.6008 -4667.8712 -4565.7773 LINE MINIMIZER BRACKET: DX 0.000556445 0.00111289 DU -1.95639 12.007 DUDX -8115.12 1330.03 20428.9 PRESSURE: 1360 -4660.9 -142.243 -94.5129 -142.243 -4733.12 42.151 -94.5129 42.151 -4333.38 GPRESSURE: 1360 -4634.83 -145.617 -96.6073 -135.131 -4700.39 44.702 -94.9332 51.6967 -4302.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2531.5222 3598.7325 5621.6947 11.2978 -89226.5966 1797.1879 0.0000 0.0000 0.0000 -75666.1614 0.0000 -75666.1614 -75666.1614 0.0000 -4575.7996 -4545.9040 329585.6008 -4575.7996 -4545.9040 LINE MINIMIZER BRACKET: DX 0.000480083 7.63623e-05 DU -2.00673 0.0503412 DUDX -8115.12 29.9505 1330.03 PRESSURE: 1361 -4657.85 -142.236 -94.7396 -142.236 -4731.17 42.0417 -94.7396 42.0417 -4328.47 GPRESSURE: 1361 -4634.06 -145.751 -96.6379 -135.337 -4700.8 44.4699 -94.9568 51.4281 -4300.59 ENERGY: 1361 2530.4697 3598.3406 5621.7440 11.2892 -89224.7494 1796.7484 0.0000 0.0000 0.0000 -75666.1575 0.0000 -75666.1575 -75666.1575 0.0000 -4572.4985 -4545.1490 329585.6008 -4572.4985 -4545.1490 LINE MINIMIZER BRACKET: DX 4.80083e-05 7.63623e-05 DU -0.00389213 0.0503412 DUDX -786.223 29.9505 1330.03 PRESSURE: 1362 -4660.48 -142.233 -94.5474 -142.233 -4732.85 42.1396 -94.5474 42.1396 -4332.71 GPRESSURE: 1362 -4634.72 -145.626 -96.6155 -135.15 -4700.44 44.6737 -94.9402 51.6641 -4302.23 ENERGY: 1362 2531.3787 3598.6792 5621.7014 11.2966 -89226.3417 1797.1284 0.0000 0.0000 0.0000 -75666.1575 0.0000 -75666.1575 -75666.1575 0.0000 -4575.3457 -4545.7951 329585.6008 -4575.3457 -4545.7951 LINE MINIMIZER BRACKET: DX 6.47559e-06 7.63623e-05 DU -0.00398091 0.0503412 DUDX -80.1071 29.9505 1330.03 PRESSURE: 1363 -4660.86 -142.241 -94.5172 -142.241 -4733.09 42.1483 -94.5172 42.1483 -4333.31 GPRESSURE: 1363 -4634.82 -145.617 -96.609 -135.132 -4700.4 44.6979 -94.9346 51.6922 -4302.46 ENERGY: 1363 2531.5079 3598.7272 5621.6954 11.2976 -89226.5715 1797.1819 0.0000 0.0000 0.0000 -75666.1615 0.0000 -75666.1615 -75666.1615 0.0000 -4575.7547 -4545.8937 329585.6008 -4575.7547 -4545.8937 LINE MINIMIZER BRACKET: DX 5.82803e-06 6.47559e-07 DU -0.00401346 3.25523e-05 DUDX -80.1071 18.9647 29.9505 PRESSURE: 1364 -4660.83 -142.24 -94.5196 -142.24 -4733.07 42.1485 -94.5196 42.1485 -4333.25 GPRESSURE: 1364 -4634.81 -145.618 -96.6093 -135.134 -4700.4 44.6965 -94.9347 51.6904 -4302.44 ENERGY: 1364 2531.4949 3598.7224 5621.6960 11.2975 -89226.5513 1797.1766 0.0000 0.0000 0.0000 -75666.1639 0.0000 -75666.1639 -75666.1639 0.0000 -4575.7170 -4545.8872 329585.6008 -4575.7170 -4545.8872 LINE MINIMIZER BRACKET: DX 5.24523e-06 5.82803e-07 DU -0.0064126 0.00239914 DUDX -80.1071 9.06406 18.9647 LINE MINIMIZER REDUCING GRADIENT FROM 18503.9 TO 18.5039 PRESSURE: 1365 -4663.85 -139.921 -93.8894 -139.921 -4747.58 42.1759 -93.8894 42.1759 -4337.55 GPRESSURE: 1365 -4627.17 -142.803 -97.557 -133.129 -4706.92 45.8634 -95.3677 52.8707 -4293.58 ENERGY: 1365 2534.9695 3599.2687 5621.1513 11.0174 -89241.6793 1801.7417 0.0000 0.0000 0.0000 -75673.5307 0.0000 -75673.5307 -75673.5307 0.0000 -4582.9906 -4542.5553 329585.6008 -4582.9906 -4542.5553 PRESSURE: 1366 -4671.31 -137.471 -93.1989 -137.471 -4766.24 42.2244 -93.1989 42.2244 -4345.99 GPRESSURE: 1366 -4619.78 -139.924 -98.4364 -131.064 -4713.38 47.132 -95.7336 54.1293 -4285.02 ENERGY: 1366 2542.0275 3601.1785 5620.6858 10.8558 -89256.8531 1806.7735 0.0000 0.0000 0.0000 -75675.3319 0.0000 -75675.3319 -75675.3319 0.0000 -4594.5107 -4539.3954 329585.6008 -4594.5107 -4539.3954 PRESSURE: 1367 -4699.55 -132.074 -91.7212 -132.074 -4816.63 42.4707 -91.7212 42.4707 -4375.75 GPRESSURE: 1367 -4605.78 -133.861 -100.05 -126.725 -4726.81 50.0278 -96.3325 56.9935 -4269.24 ENERGY: 1367 2566.9596 3609.0931 5619.9761 10.8745 -89287.6944 1818.3104 0.0000 0.0000 0.0000 -75662.4808 0.0000 -75662.4808 -75662.4808 0.0000 -4630.6421 -4533.9409 329585.6008 -4630.6421 -4533.9409 LINE MINIMIZER BRACKET: DX 0.000538141 0.00107628 DU -1.8012 12.8511 DUDX -8434.37 1670.61 22067.1 PRESSURE: 1368 -4669.83 -137.866 -93.3205 -137.866 -4762.83 42.2236 -93.3205 42.2236 -4344.25 GPRESSURE: 1368 -4621.06 -140.386 -98.2965 -131.389 -4712.29 46.9259 -95.6819 53.9239 -4286.39 ENERGY: 1368 2540.6034 3600.7659 5620.7580 10.8746 -89254.3292 1805.9028 0.0000 0.0000 0.0000 -75675.4244 0.0000 -75675.4244 -75675.4244 0.0000 -4592.3053 -4539.9148 329585.6008 -4592.3053 -4539.9148 LINE MINIMIZER BRACKET: DX 0.000448555 8.95854e-05 DU -1.89373 0.092527 DUDX -8434.37 -14.5988 1670.61 LINE MINIMIZER REDUCING GRADIENT FROM 16102.4 TO 16.1024 PRESSURE: 1369 -4629.66 -133.012 -95.4821 -133.012 -4727.17 44.2443 -95.4821 44.2443 -4310.54 GPRESSURE: 1369 -4611.04 -137.422 -99.8148 -129.211 -4706.77 49.205 -94.8036 52.3787 -4282.45 ENERGY: 1369 2529.9887 3597.8665 5620.2694 10.7850 -89250.5073 1809.2256 0.0000 0.0000 0.0000 -75682.3721 0.0000 -75682.3721 -75682.3721 0.0000 -4555.7893 -4533.4214 329585.6008 -4555.7893 -4533.4214 PRESSURE: 1370 -4593.25 -127.964 -97.6435 -127.964 -4695.41 46.1911 -97.6435 46.1911 -4280.77 GPRESSURE: 1370 -4601.09 -134.334 -101.354 -126.937 -4701.54 51.4725 -93.9261 50.806 -4279.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2522.2366 3596.0861 5619.8617 10.8313 -89246.8895 1812.9344 0.0000 0.0000 0.0000 -75684.9395 0.0000 -75684.9395 -75684.9395 0.0000 -4523.1433 -4527.2276 329585.6008 -4523.1433 -4527.2276 PRESSURE: 1371 -4532.33 -117.537 -102.016 -117.537 -4643.54 49.8052 -102.016 49.8052 -4232.46 GPRESSURE: 1371 -4582.01 -128.054 -104.505 -122.368 -4691.95 55.8511 -92.2534 47.4902 -4273.27 ENERGY: 1371 2515.3197 3595.8889 5619.2872 11.3370 -89240.3092 1821.5700 0.0000 0.0000 0.0000 -75676.9064 0.0000 -75676.9064 -75676.9064 0.0000 -4469.4476 -4515.7446 329585.6008 -4469.4476 -4515.7446 LINE MINIMIZER BRACKET: DX 0.000572152 0.0011443 DU -2.56741 8.03304 DUDX -8387.2 -653.762 14923.9 PRESSURE: 1372 -4586.46 -126.972 -98.0966 -126.972 -4689.51 46.5762 -98.0966 46.5762 -4275.3 GPRESSURE: 1372 -4599.15 -133.745 -101.682 -126.514 -4700.52 51.9272 -93.776 50.4938 -4278.45 ENERGY: 1372 2521.0294 3595.8644 5619.7898 10.8570 -89246.2008 1813.7237 0.0000 0.0000 0.0000 -75684.9365 0.0000 -75684.9365 -75684.9365 0.0000 -4517.0894 -4526.0371 329585.6008 -4517.0894 -4526.0371 LINE MINIMIZER BRACKET: DX 0.000572152 0.00011443 DU -2.56741 0.00298955 DUDX -8387.2 -653.762 896.723 PRESSURE: 1373 -4589.96 -127.502 -97.8728 -127.502 -4692.58 46.4035 -97.8728 46.4035 -4278.11 GPRESSURE: 1373 -4600.15 -134.066 -101.524 -126.749 -4701.07 51.7185 -93.8669 50.6822 -4278.75 ENERGY: 1373 2521.6419 3595.9739 5619.8267 10.8430 -89246.5597 1813.3119 0.0000 0.0000 0.0000 -75684.9623 0.0000 -75684.9623 -75684.9623 0.0000 -4520.2162 -4526.6557 329585.6008 -4520.2162 -4526.6557 LINE MINIMIZER BRACKET: DX 5.50166e-05 5.94137e-05 DU -0.0228574 0.0258469 DUDX -653.762 91.5557 896.723 PRESSURE: 1374 -4590.29 -127.549 -97.8535 -127.549 -4692.86 46.3907 -97.8535 46.3907 -4278.37 GPRESSURE: 1374 -4600.25 -134.093 -101.511 -126.768 -4701.12 51.7031 -93.8767 50.7027 -4278.78 ENERGY: 1374 2521.7002 3595.9847 5619.8302 10.8418 -89246.5938 1813.2739 0.0000 0.0000 0.0000 -75684.9630 0.0000 -75684.9630 -75684.9630 0.0000 -4520.5086 -4526.7142 329585.6008 -4520.5086 -4526.7142 LINE MINIMIZER BRACKET: DX 4.9515e-05 5.50166e-06 DU -0.0235408 0.00068339 DUDX -653.762 16.9717 91.5557 PRESSURE: 1375 -4590.59 -127.587 -97.8247 -127.587 -4693.13 46.3665 -97.8247 46.3665 -4278.61 GPRESSURE: 1375 -4600.33 -134.113 -101.487 -126.782 -4701.17 51.6751 -93.8738 50.7091 -4278.8 ENERGY: 1375 2521.7528 3595.9944 5619.8333 10.8407 -89246.6243 1813.2398 0.0000 0.0000 0.0000 -75684.9632 0.0000 -75684.9632 -75684.9632 0.0000 -4520.7721 -4526.7666 329585.6008 -4520.7721 -4526.7666 LINE MINIMIZER BRACKET: DX 4.45635e-05 4.9515e-06 DU -0.0237543 0.000213568 DUDX -653.762 -50.1331 16.9717 PRESSURE: 1376 -4590.5 -127.575 -97.8337 -127.575 -4693.05 46.3695 -97.8337 46.3695 -4278.54 GPRESSURE: 1376 -4600.3 -134.106 -101.495 -126.776 -4701.15 51.6794 -93.8756 50.7039 -4278.79 ENERGY: 1376 2521.7387 3595.9918 5619.8325 10.8410 -89246.6122 1813.2490 0.0000 0.0000 0.0000 -75684.9593 0.0000 -75684.9593 -75684.9593 0.0000 -4520.6967 -4526.7479 329585.6008 -4520.6967 -4526.7479 LINE MINIMIZER BRACKET: DX 4.45635e-05 1.3308e-06 DU -0.0237543 0.00391287 DUDX -653.762 -50.1331 -32.0864 PRESSURE: 1377 -4590.59 -127.587 -97.8247 -127.587 -4693.13 46.3665 -97.8247 46.3665 -4278.61 GPRESSURE: 1377 -4600.33 -134.113 -101.487 -126.782 -4701.17 51.6751 -93.8738 50.7091 -4278.8 ENERGY: 1377 2521.7528 3595.9944 5619.8333 10.8407 -89246.6243 1813.2398 0.0000 0.0000 0.0000 -75684.9632 0.0000 -75684.9632 -75684.9632 0.0000 -4520.7721 -4526.7666 329585.6008 -4520.7721 -4526.7666 LINE MINIMIZER REDUCING GRADIENT FROM 14764.1 TO 14.7641 PRESSURE: 1378 -4575.77 -130.773 -96.1617 -130.773 -4668.85 47.3418 -96.1617 47.3418 -4274.88 GPRESSURE: 1378 -4598.76 -136.674 -100.042 -129.402 -4691.01 54.5379 -90.5969 50.6107 -4291.09 ENERGY: 1378 2517.5173 3594.2247 5619.4668 10.9567 -89250.4349 1816.8650 0.0000 0.0000 0.0000 -75691.4043 0.0000 -75691.4043 -75691.4043 0.0000 -4506.4986 -4526.9519 329585.6008 -4506.4986 -4526.9519 PRESSURE: 1379 -4564.72 -134.118 -94.4519 -134.118 -4648.1 48.4108 -94.4519 48.4108 -4274.74 GPRESSURE: 1379 -4597.72 -139.381 -98.5766 -132.176 -4681.09 57.4894 -87.2776 50.6029 -4303.92 ENERGY: 1379 2516.3915 3593.5833 5619.1674 11.1378 -89254.5071 1820.8336 0.0000 0.0000 0.0000 -75693.3936 0.0000 -75693.3936 -75693.3936 0.0000 -4495.8520 -4527.5752 329585.6008 -4495.8520 -4527.5752 PRESSURE: 1380 -4552.76 -140.625 -90.5421 -140.625 -4617.33 50.1986 -90.5421 50.1986 -4284.57 GPRESSURE: 1380 -4596.04 -144.663 -95.1758 -137.571 -4662.23 63.0202 -80.1468 50.2377 -4330.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2523.4311 3595.6977 5618.7720 11.6987 -89263.0174 1829.8579 0.0000 0.0000 0.0000 -75683.5600 0.0000 -75683.5600 -75683.5600 0.0000 -4484.8873 -4529.5929 329585.6008 -4484.8873 -4529.5929 LINE MINIMIZER BRACKET: DX 0.000590425 0.00118085 DU -1.98934 9.83361 DUDX -7047.89 673.632 16174.7 PRESSURE: 1381 -4565.67 -133.792 -94.6123 -133.792 -4650.06 48.3281 -94.6123 48.3281 -4274.57 GPRESSURE: 1381 -4597.82 -139.118 -98.714 -131.912 -4682.11 57.2173 -87.5978 50.6252 -4302.59 ENERGY: 1381 2516.3645 3593.5966 5619.1943 11.1167 -89254.1003 1820.4209 0.0000 0.0000 0.0000 -75693.4073 0.0000 -75693.4073 -75693.4073 0.0000 -4496.7681 -4527.5074 329585.6008 -4496.7681 -4527.5074 LINE MINIMIZER BRACKET: DX 0.000531382 5.90425e-05 DU -2.00303 0.0136854 DUDX -7047.89 -99.0147 673.632 PRESSURE: 1382 -4565.52 -133.837 -94.584 -133.837 -4649.77 48.3394 -94.584 48.3394 -4274.6 GPRESSURE: 1382 -4597.8 -139.153 -98.6896 -131.946 -4681.97 57.2566 -87.5453 50.6208 -4302.8 ENERGY: 1382 2516.3665 3593.5939 5619.1902 11.1198 -89254.1647 1820.4824 0.0000 0.0000 0.0000 -75693.4118 0.0000 -75693.4118 -75693.4118 0.0000 -4496.6330 -4527.5216 329585.6008 -4496.6330 -4527.5216 LINE MINIMIZER BRACKET: DX 8.83619e-06 5.02063e-05 DU -0.00447432 0.0181597 DUDX -99.0147 16.5323 673.632 PRESSURE: 1383 -4565.54 -133.832 -94.5875 -133.832 -4649.8 48.3347 -94.5875 48.3347 -4274.6 GPRESSURE: 1383 -4597.8 -139.149 -98.6927 -131.942 -4681.99 57.2492 -87.5508 50.618 -4302.77 ENERGY: 1383 2516.3663 3593.5942 5619.1906 11.1195 -89254.1571 1820.4763 0.0000 0.0000 0.0000 -75693.4103 0.0000 -75693.4103 -75693.4103 0.0000 -4496.6451 -4527.5189 329585.6008 -4496.6451 -4527.5189 LINE MINIMIZER BRACKET: DX 8.83619e-07 5.02063e-05 DU -0.0015091 0.0181597 DUDX 4.98951 16.5323 673.632 PRESSURE: 1384 -4565.52 -133.837 -94.584 -133.837 -4649.77 48.3394 -94.584 48.3394 -4274.6 GPRESSURE: 1384 -4597.8 -139.153 -98.6896 -131.946 -4681.97 57.2566 -87.5453 50.6208 -4302.8 ENERGY: 1384 2516.3665 3593.5939 5619.1902 11.1198 -89254.1647 1820.4824 0.0000 0.0000 0.0000 -75693.4117 0.0000 -75693.4117 -75693.4117 0.0000 -4496.6330 -4527.5216 329585.6008 -4496.6330 -4527.5216 LINE MINIMIZER REDUCING GRADIENT FROM 16694.8 TO 16.6948 PRESSURE: 1385 -4581.37 -135.227 -93.7985 -135.227 -4674.95 44.1998 -93.7985 44.1998 -4280.81 GPRESSURE: 1385 -4590.67 -139.26 -98.8662 -132.304 -4685.97 53.8002 -87.3854 45.921 -4289.49 ENERGY: 1385 2523.1113 3594.5985 5618.8152 11.1604 -89272.1828 1824.2525 0.0000 0.0000 0.0000 -75700.2448 0.0000 -75700.2448 -75700.2448 0.0000 -4512.3791 -4522.0438 329585.6008 -4512.3791 -4522.0438 PRESSURE: 1386 -4601.04 -136.612 -92.872 -136.612 -4704.11 40.1704 -92.872 40.1704 -4290.89 GPRESSURE: 1386 -4583.81 -139.419 -98.8626 -132.712 -4690.35 50.5053 -87.0418 41.3806 -4276.76 ENERGY: 1386 2533.1016 3596.7527 5618.4998 11.2799 -89290.3992 1828.4011 0.0000 0.0000 0.0000 -75702.3640 0.0000 -75702.3640 -75702.3640 0.0000 -4532.0139 -4516.9711 329585.6008 -4532.0139 -4516.9711 PRESSURE: 1387 -4652.1 -139.225 -90.8055 -139.225 -4773.76 31.9737 -90.8055 31.9737 -4321.37 GPRESSURE: 1387 -4571.11 -139.719 -98.5197 -133.507 -4699.7 43.9197 -85.9812 32.3035 -4251.71 ENERGY: 1387 2562.8477 3604.5207 5618.0492 11.7538 -89327.0262 1837.9030 0.0000 0.0000 0.0000 -75691.9519 0.0000 -75691.9519 -75691.9519 0.0000 -4582.4115 -4507.5044 329585.6008 -4582.4115 -4507.5044 LINE MINIMIZER BRACKET: DX 0.000548116 0.00109623 DU -2.11921 10.4121 DUDX -8062.35 605.433 18105.6 PRESSURE: 1388 -4598.9 -136.485 -92.9717 -136.485 -4701 40.5649 -92.9717 40.5649 -4289.71 GPRESSURE: 1388 -4584.48 -139.413 -98.8726 -132.68 -4689.88 50.8243 -87.0871 41.8238 -4278 ENERGY: 1388 2531.9564 3596.4855 5618.5287 11.2644 -89288.5621 1827.9688 0.0000 0.0000 0.0000 -75702.3583 0.0000 -75702.3583 -75702.3583 0.0000 -4529.8683 -4517.4521 329585.6008 -4529.8683 -4517.4521 LINE MINIMIZER BRACKET: DX 5.48116e-05 0.00109623 DU -0.00571742 10.4121 DUDX -263.43 605.433 18105.6 PRESSURE: 1389 -4600.12 -136.557 -92.9089 -136.557 -4702.77 40.347 -92.9089 40.347 -4290.39 GPRESSURE: 1389 -4584.09 -139.416 -98.8607 -132.698 -4690.15 50.6502 -87.0544 41.5767 -4277.29 ENERGY: 1389 2532.6092 3596.6373 5618.5121 11.2732 -89289.6171 1828.2162 0.0000 0.0000 0.0000 -75702.3691 0.0000 -75702.3691 -75702.3691 0.0000 -4531.0960 -4517.1777 329585.6008 -4531.0960 -4517.1777 LINE MINIMIZER BRACKET: DX 3.14336e-05 2.3378e-05 DU -0.0107644 0.00504694 DUDX -263.43 234.86 605.433 PRESSURE: 1390 -4599.88 -136.542 -92.9173 -136.542 -4702.41 40.3972 -92.9173 40.3972 -4290.25 GPRESSURE: 1390 -4584.18 -139.415 -98.8592 -132.693 -4690.09 50.6913 -87.0571 41.6326 -4277.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2532.4756 3596.6061 5618.5154 11.2714 -89289.4048 1828.1658 0.0000 0.0000 0.0000 -75702.3705 0.0000 -75702.3705 -75702.3705 0.0000 -4530.8480 -4517.2363 329585.6008 -4530.8480 -4517.2363 LINE MINIMIZER BRACKET: DX 2.50397e-05 6.3939e-06 DU -0.0122013 0.00143693 DUDX -263.43 133.523 234.86 PRESSURE: 1391 -4599.78 -136.538 -92.9187 -136.538 -4702.26 40.4188 -92.9187 40.4188 -4290.2 GPRESSURE: 1391 -4584.22 -139.417 -98.856 -132.694 -4690.07 50.7092 -87.0565 41.6567 -4277.5 ENERGY: 1391 2532.4194 3596.5931 5618.5168 11.2706 -89289.3177 1828.1446 0.0000 0.0000 0.0000 -75702.3733 0.0000 -75702.3733 -75702.3733 0.0000 -4530.7464 -4517.2635 329585.6008 -4530.7464 -4517.2635 LINE MINIMIZER BRACKET: DX 2.23469e-05 2.69279e-06 DU -0.0149258 0.0027245 DUDX -263.43 90.7248 133.523 PRESSURE: 1392 -4599.7 -136.527 -92.9273 -136.527 -4702.13 40.4299 -92.9273 40.4299 -4290.14 GPRESSURE: 1392 -4584.25 -139.411 -98.8613 -132.688 -4690.05 50.7174 -87.0625 41.6701 -4277.55 ENERGY: 1392 2532.3729 3596.5822 5618.5180 11.2700 -89289.2415 1828.1269 0.0000 0.0000 0.0000 -75702.3715 0.0000 -75702.3715 -75702.3715 0.0000 -4530.6576 -4517.2814 329585.6008 -4530.6576 -4517.2814 LINE MINIMIZER BRACKET: DX 2.23469e-06 2.69279e-06 DU -0.00177848 0.0027245 DUDX 55.2713 90.7248 133.523 PRESSURE: 1393 -4599.78 -136.538 -92.9187 -136.538 -4702.26 40.4188 -92.9187 40.4188 -4290.2 GPRESSURE: 1393 -4584.22 -139.417 -98.856 -132.694 -4690.07 50.7092 -87.0565 41.6567 -4277.5 ENERGY: 1393 2532.4194 3596.5931 5618.5168 11.2706 -89289.3177 1828.1446 0.0000 0.0000 0.0000 -75702.3733 0.0000 -75702.3733 -75702.3733 0.0000 -4530.7464 -4517.2635 329585.6008 -4530.7464 -4517.2635 LINE MINIMIZER REDUCING GRADIENT FROM 17430.1 TO 17.4301 PRESSURE: 1394 -4623.94 -137.284 -93.1806 -137.284 -4719.65 42.7324 -93.1806 42.7324 -4303.04 GPRESSURE: 1394 -4589.12 -140.948 -100.111 -134.2 -4688.97 49.6432 -88.903 39.7714 -4271.69 ENERGY: 1394 2535.6176 3598.0565 5618.0456 11.4013 -89303.8293 1831.7755 0.0000 0.0000 0.0000 -75708.9326 0.0000 -75708.9326 -75708.9326 0.0000 -4548.8774 -4516.5927 329585.6008 -4548.8774 -4516.5927 PRESSURE: 1395 -4652.42 -138.047 -93.3879 -138.047 -4740.78 45.0028 -93.3879 45.0028 -4319.95 GPRESSURE: 1395 -4594.57 -142.599 -101.284 -135.802 -4687.83 48.5976 -90.6818 37.9098 -4266.47 ENERGY: 1395 2542.5129 3600.7247 5617.6437 11.6644 -89318.5015 1835.8122 0.0000 0.0000 0.0000 -75710.1436 0.0000 -75710.1436 -75710.1436 0.0000 -4571.0479 -4516.2905 329585.6008 -4571.0479 -4516.2905 PRESSURE: 1396 -4722.32 -139.342 -93.6618 -139.342 -4795.27 48.9588 -93.6618 48.9588 -4365.17 GPRESSURE: 1396 -4606.98 -145.944 -103.419 -139.059 -4686.52 46.1109 -93.9914 33.7689 -4257.05 ENERGY: 1396 2567.4665 3609.6801 5617.0501 12.5939 -89348.4628 1845.1838 0.0000 0.0000 0.0000 -75696.4883 0.0000 -75696.4883 -75696.4883 0.0000 -4627.5856 -4516.8501 329585.6008 -4627.5856 -4516.8501 LINE MINIMIZER BRACKET: DX 0.000532082 0.00106416 DU -1.21092 13.6553 DUDX -7441.68 2608.31 22961.3 PRESSURE: 1397 -4644.36 -137.821 -93.3362 -137.821 -4734.71 44.3845 -93.3362 44.3845 -4315.03 GPRESSURE: 1397 -4593.04 -142.125 -100.976 -135.342 -4688.07 48.86 -90.2155 38.3914 -4267.8 ENERGY: 1397 2540.3091 3599.8943 5617.7442 11.5812 -89314.5386 1834.6935 0.0000 0.0000 0.0000 -75710.3163 0.0000 -75710.3163 -75710.3163 0.0000 -4564.6994 -4516.3024 329585.6008 -4564.6994 -4516.3024 LINE MINIMIZER BRACKET: DX 0.000390006 0.000142076 DU -1.38369 0.17277 DUDX -7441.68 -82.2216 2608.31 PRESSURE: 1398 -4645.14 -137.844 -93.3364 -137.844 -4735.29 44.4507 -93.3364 44.4507 -4315.5 GPRESSURE: 1398 -4593.18 -142.172 -101.002 -135.388 -4688.04 48.8387 -90.2568 38.3473 -4267.65 ENERGY: 1398 2540.5176 3599.9735 5617.7339 11.5891 -89314.9253 1834.8040 0.0000 0.0000 0.0000 -75710.3072 0.0000 -75710.3072 -75710.3072 0.0000 -4565.3106 -4516.2889 329585.6008 -4565.3106 -4516.2889 LINE MINIMIZER BRACKET: DX 0.000390006 1.42076e-05 DU -1.38369 0.00911371 DUDX -7441.68 -82.2216 186.732 PRESSURE: 1399 -4644.44 -137.828 -93.3406 -137.828 -4734.77 44.3903 -93.3406 44.3903 -4315.08 GPRESSURE: 1399 -4593.05 -142.134 -100.983 -135.351 -4688.07 48.857 -90.224 38.3862 -4267.79 ENERGY: 1399 2540.3298 3599.9022 5617.7432 11.5819 -89314.5803 1834.7046 0.0000 0.0000 0.0000 -75710.3186 0.0000 -75710.3186 -75710.3186 0.0000 -4564.7639 -4516.3046 329585.6008 -4564.7639 -4516.3046 LINE MINIMIZER BRACKET: DX 1.42076e-06 1.27869e-05 DU -0.00229628 0.01141 DUDX -82.2216 -55.0978 186.732 PRESSURE: 1400 -4644.51 -137.829 -93.3399 -137.829 -4734.82 44.3955 -93.3399 44.3955 -4315.13 GPRESSURE: 1400 -4593.06 -142.137 -100.985 -135.353 -4688.07 48.8542 -90.2269 38.3817 -4267.78 TIMING: 1400 CPU: 14.5762, 0.00985222/step Wall: 14.5762, 0.00985224/step, 0.00711551 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 2540.3485 3599.9093 5617.7422 11.5826 -89314.6150 1834.7145 0.0000 0.0000 0.0000 -75710.3178 0.0000 -75710.3178 -75710.3178 0.0000 -4564.8187 -4516.3033 329585.6008 -4564.8187 -4516.3033 LINE MINIMIZER BRACKET: DX 1.42076e-06 1.27869e-06 DU -0.00229628 0.000814406 DUDX -82.2216 -55.0978 -30.9105 PRESSURE: 1401 -4644.44 -137.828 -93.3406 -137.828 -4734.77 44.3903 -93.3406 44.3903 -4315.08 GPRESSURE: 1401 -4593.05 -142.134 -100.983 -135.351 -4688.07 48.857 -90.224 38.3862 -4267.79 ENERGY: 1401 2540.3298 3599.9022 5617.7432 11.5819 -89314.5803 1834.7046 0.0000 0.0000 0.0000 -75710.3186 0.0000 -75710.3186 -75710.3186 0.0000 -4564.7639 -4516.3046 329585.6008 -4564.7639 -4516.3046 LINE MINIMIZER REDUCING GRADIENT FROM 14338.8 TO 14.3388 PRESSURE: 1402 -4615.59 -135.554 -90.2427 -135.554 -4707.17 47.4431 -90.2427 47.4431 -4292.67 GPRESSURE: 1402 -4587.87 -139.494 -97.6858 -132.482 -4681.17 49.0203 -87.5021 39.181 -4268.99 ENERGY: 1402 2532.4609 3597.7281 5617.1623 11.6119 -89313.1911 1837.5832 0.0000 0.0000 0.0000 -75716.6448 0.0000 -75716.6448 -75716.6448 0.0000 -4538.4799 -4512.6763 329585.6008 -4538.4799 -4512.6763 PRESSURE: 1403 -4590.12 -133.078 -87.0537 -133.078 -4682.8 50.2572 -87.0537 50.2572 -4273.4 GPRESSURE: 1403 -4582.99 -136.688 -94.285 -129.447 -4674.43 49.0193 -84.6658 39.7862 -4270.5 ENERGY: 1403 2527.4629 3596.3528 5616.6446 11.7325 -89311.9453 1840.8020 0.0000 0.0000 0.0000 -75718.9506 0.0000 -75718.9506 -75718.9506 0.0000 -4515.4424 -4509.3067 329585.6008 -4515.4424 -4509.3067 PRESSURE: 1404 -4549.56 -127.878 -80.4202 -127.878 -4644.02 55.3672 -80.4202 55.3672 -4243.89 GPRESSURE: 1404 -4574.4 -130.926 -87.1856 -123.223 -4661.69 48.6747 -78.6623 40.6566 -4274.12 ENERGY: 1404 2526.0906 3595.9995 5615.8007 12.2467 -89309.9781 1848.3195 0.0000 0.0000 0.0000 -75711.5210 0.0000 -75711.5210 -75711.5210 0.0000 -4479.1571 -4503.4035 329585.6008 -4479.1571 -4503.4035 LINE MINIMIZER BRACKET: DX 0.000583597 0.00116719 DU -2.30585 7.42967 DUDX -7461.49 -559.641 13345.8 PRESSURE: 1405 -4585.51 -132.576 -86.3757 -132.576 -4678.38 50.7767 -86.3757 50.7767 -4269.9 GPRESSURE: 1405 -4582.13 -136.122 -93.5628 -128.838 -4673.16 48.984 -84.0549 39.8724 -4270.82 ENERGY: 1405 2526.8079 3596.1736 5616.5487 11.7675 -89311.7456 1841.4878 0.0000 0.0000 0.0000 -75718.9602 0.0000 -75718.9602 -75718.9602 0.0000 -4511.2609 -4508.7022 329585.6008 -4511.2609 -4508.7022 LINE MINIMIZER BRACKET: DX 0.000116719 0.00105048 DU -0.00952662 7.4392 DUDX -559.641 823.969 13345.8 PRESSURE: 1406 -4587.61 -132.796 -86.6829 -132.796 -4680.38 50.5414 -86.6829 50.5414 -4271.48 GPRESSURE: 1406 -4582.54 -136.371 -93.8904 -129.107 -4673.74 49.0001 -84.3315 39.8329 -4270.68 ENERGY: 1406 2527.0917 3596.2511 5616.5920 11.7511 -89311.8440 1841.1740 0.0000 0.0000 0.0000 -75718.9841 0.0000 -75718.9841 -75718.9841 0.0000 -4513.1568 -4508.9853 329585.6008 -4513.1568 -4508.9853 LINE MINIMIZER BRACKET: DX 6.36197e-05 5.30998e-05 DU -0.0335095 0.0239829 DUDX -559.641 194.397 823.969 PRESSURE: 1407 -4587.95 -132.836 -86.7312 -132.836 -4680.7 50.5005 -86.7312 50.5005 -4271.74 GPRESSURE: 1407 -4582.6 -136.415 -93.9418 -129.155 -4673.83 48.9995 -84.3747 39.8236 -4270.66 ENERGY: 1407 2527.1397 3596.2643 5616.5990 11.7485 -89311.8584 1841.1236 0.0000 0.0000 0.0000 -75718.9832 0.0000 -75718.9832 -75718.9832 0.0000 -4513.4637 -4509.0297 329585.6008 -4513.4637 -4509.0297 LINE MINIMIZER BRACKET: DX 8.57526e-06 5.30998e-05 DU -0.000892612 0.0239829 DUDX 92.7968 194.397 823.969 PRESSURE: 1408 -4587.61 -132.796 -86.6829 -132.796 -4680.38 50.5414 -86.6829 50.5414 -4271.48 GPRESSURE: 1408 -4582.54 -136.371 -93.8904 -129.107 -4673.74 49.0001 -84.3315 39.8329 -4270.68 ENERGY: 1408 2527.0917 3596.2511 5616.5920 11.7511 -89311.8440 1841.1740 0.0000 0.0000 0.0000 -75718.9841 0.0000 -75718.9841 -75718.9841 0.0000 -4513.1568 -4508.9853 329585.6008 -4513.1568 -4508.9853 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 19419.2 TO 19.4192 PRESSURE: 1409 -4640.41 -152.119 -113.467 -152.119 -4782.12 -12.6306 -113.467 -12.6306 -4266.98 GPRESSURE: 1409 -4618.62 -136.187 -118.285 -129.837 -4751.55 23.8881 -113.958 24.9025 -4213.28 ENERGY: 1409 2685.5885 3629.4413 5617.2472 11.5437 -89351.2226 1840.2190 0.0000 0.0000 0.0000 -75567.1829 0.0000 -75567.1829 -75567.1829 0.0000 -4563.1714 -4527.8176 329585.6008 -4563.1714 -4527.8176 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 151.801 DUDX -19419.2 -19419.2 93474.9 PRESSURE: 1410 -4591.91 -137.102 -91.3924 -137.102 -4693.16 41.1098 -91.3924 41.1098 -4264.76 GPRESSURE: 1410 -4586.24 -137.132 -98.2008 -130.008 -4684.56 46.0748 -89.4943 38.6038 -4257.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2528.8249 3595.7806 5616.4264 11.2208 -89318.6094 1840.5444 0.0000 0.0000 0.0000 -75725.8123 0.0000 -75725.8123 -75725.8123 0.0000 -4516.6119 -4509.2867 329585.6008 -4516.6119 -4509.2867 LINE MINIMIZER BRACKET: DX 0.000704151 0.00339185 DU -6.82818 158.629 DUDX -19419.2 18.6123 93474.9 LINE MINIMIZER REDUCING GRADIENT FROM 12467.4 TO 12.4674 PRESSURE: 1411 -4589.57 -141.085 -91.3392 -141.085 -4690.53 40.8311 -91.3392 40.8311 -4278.71 GPRESSURE: 1411 -4585.17 -140.298 -97.886 -132.823 -4684.37 49.1257 -89.1632 42.3677 -4269.84 ENERGY: 1411 2528.7952 3595.7554 5616.2614 10.9713 -89323.5486 1840.3137 0.0000 0.0000 0.0000 -75731.4517 0.0000 -75731.4517 -75731.4517 0.0000 -4519.6045 -4513.1276 329585.6008 -4519.6045 -4513.1276 PRESSURE: 1412 -4588.02 -145.077 -91.134 -145.077 -4688.62 40.4942 -91.134 40.4942 -4293.57 GPRESSURE: 1412 -4584.4 -143.515 -97.4482 -135.682 -4684.41 52.1297 -88.7071 46.0836 -4283.02 ENERGY: 1412 2531.0864 3596.6784 5616.1519 10.8789 -89328.5347 1840.2013 0.0000 0.0000 0.0000 -75733.5378 0.0000 -75733.5378 -75733.5378 0.0000 -4523.4038 -4517.2758 329585.6008 -4523.4038 -4517.2758 PRESSURE: 1413 -4587.02 -153.096 -90.2711 -153.096 -4686.66 39.6798 -90.2711 39.6798 -4325.96 GPRESSURE: 1413 -4583.44 -150.105 -96.1965 -141.553 -4684.89 58.0266 -87.4226 53.4147 -4310.54 ENERGY: 1413 2542.6326 3601.3678 5616.1021 11.1613 -89338.4704 1840.3317 0.0000 0.0000 0.0000 -75726.8749 0.0000 -75726.8749 -75726.8749 0.0000 -4533.2141 -4526.2898 329585.6008 -4533.2141 -4526.2898 LINE MINIMIZER BRACKET: DX 0.000598568 0.00119714 DU -2.08611 6.66295 DUDX -6452.17 -437.892 11588.8 PRESSURE: 1414 -4587.81 -145.882 -91.0741 -145.882 -4688.32 40.4111 -91.0741 40.4111 -4296.67 GPRESSURE: 1414 -4584.28 -144.169 -97.3443 -136.265 -4684.44 52.7163 -88.5993 46.8125 -4285.73 ENERGY: 1414 2531.8232 3596.9768 5616.1367 10.8792 -89329.5435 1840.1930 0.0000 0.0000 0.0000 -75733.5347 0.0000 -75733.5347 -75733.5347 0.0000 -4524.2674 -4518.1501 329585.6008 -4524.2674 -4518.1501 LINE MINIMIZER BRACKET: DX 0.000598568 0.000119714 DU -2.08611 0.00312777 DUDX -6452.17 -437.892 764.86 PRESSURE: 1415 -4587.91 -145.461 -91.1096 -145.461 -4688.48 40.4611 -91.1096 40.4611 -4295.03 GPRESSURE: 1415 -4584.33 -143.828 -97.4031 -135.962 -4684.43 52.412 -88.6602 46.4335 -4284.29 ENERGY: 1415 2531.4225 3596.8145 5616.1444 10.8782 -89329.0095 1840.1968 0.0000 0.0000 0.0000 -75733.5530 0.0000 -75733.5530 -75733.5530 0.0000 -4523.8061 -4517.6855 329585.6008 -4523.8061 -4517.6855 LINE MINIMIZER BRACKET: DX 5.64865e-05 6.32271e-05 DU -0.0152279 0.0183557 DUDX -437.892 129.627 764.86 PRESSURE: 1416 -4587.93 -145.394 -91.112 -145.394 -4688.51 40.4688 -91.112 40.4688 -4294.79 GPRESSURE: 1416 -4584.35 -143.772 -97.4088 -135.912 -4684.43 52.3685 -88.6661 46.3789 -4284.09 ENERGY: 1416 2531.3666 3596.7918 5616.1456 10.8783 -89328.9354 1840.1974 0.0000 0.0000 0.0000 -75733.5558 0.0000 -75733.5558 -75733.5558 0.0000 -4523.7439 -4517.6224 329585.6008 -4523.7439 -4517.6224 LINE MINIMIZER BRACKET: DX 4.73157e-05 9.17078e-06 DU -0.0179757 0.00274779 DUDX -437.892 37.4825 129.627 PRESSURE: 1417 -4587.94 -145.362 -91.1123 -145.362 -4688.52 40.4734 -91.1123 40.4734 -4294.67 GPRESSURE: 1417 -4584.35 -143.747 -97.4109 -135.889 -4684.43 52.3468 -88.6683 46.3516 -4283.98 ENERGY: 1417 2531.3379 3596.7802 5616.1462 10.8783 -89328.8961 1840.1978 0.0000 0.0000 0.0000 -75733.5557 0.0000 -75733.5557 -75733.5557 0.0000 -4523.7105 -4517.5884 329585.6008 -4523.7105 -4517.5884 LINE MINIMIZER BRACKET: DX 4.73157e-06 9.17078e-06 DU -7.2243e-05 0.00274779 DUDX -10.0538 37.4825 129.627 LINE MINIMIZER REDUCING GRADIENT FROM 15813.8 TO 15.8138 PRESSURE: 1418 -4586.53 -139.675 -90.7824 -139.675 -4678.48 40.6709 -90.7824 40.6709 -4291.2 GPRESSURE: 1418 -4586.75 -139.877 -96.1867 -131.795 -4679.88 51.8425 -87.5567 46.5404 -4286.42 ENERGY: 1418 2529.0481 3596.8905 5615.9219 10.8230 -89331.1428 1839.3014 0.0000 0.0000 0.0000 -75739.1579 0.0000 -75739.1579 -75739.1579 0.0000 -4518.7348 -4517.6810 329585.6008 -4518.7348 -4517.6810 PRESSURE: 1419 -4585.69 -134.015 -90.4544 -134.015 -4669.12 40.8641 -90.4544 40.8641 -4288.37 GPRESSURE: 1419 -4589.14 -136.041 -94.9451 -127.741 -4675.45 51.3223 -86.4191 46.7117 -4288.9 ENERGY: 1419 2528.2819 3597.7544 5615.7266 10.8053 -89333.3648 1838.5437 0.0000 0.0000 0.0000 -75742.2529 0.0000 -75742.2529 -75742.2529 0.0000 -4514.3939 -4517.8276 329585.6008 -4514.3939 -4517.8276 PRESSURE: 1420 -4586.23 -122.751 -89.7322 -122.751 -4652.44 41.3107 -89.7322 41.3107 -4284.8 GPRESSURE: 1420 -4594.33 -128.449 -92.3285 -119.718 -4666.94 50.3133 -83.9936 47.0684 -4294.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2531.3263 3601.7404 5615.4237 10.8820 -89337.9107 1837.4419 0.0000 0.0000 0.0000 -75741.0965 0.0000 -75741.0965 -75741.0965 0.0000 -4507.8246 -4518.4892 329585.6008 -4507.8246 -4518.4892 LINE MINIMIZER BRACKET: DX 0.000432263 0.000864525 DU -3.09505 1.15642 DUDX -10074.7 -4335.28 7145.86 PRESSURE: 1421 -4585.57 -129.711 -90.159 -129.711 -4662.44 41.0121 -90.159 41.0121 -4286.66 GPRESSURE: 1421 -4591.07 -133.135 -93.9355 -124.67 -4672.15 50.9203 -85.488 46.8314 -4290.86 ENERGY: 1421 2528.7243 3598.9221 5615.5970 10.8170 -89335.0920 1838.0578 0.0000 0.0000 0.0000 -75742.9737 0.0000 -75742.9737 -75742.9737 0.0000 -4511.5581 -4518.0288 329585.6008 -4511.5581 -4518.0288 LINE MINIMIZER BRACKET: DX 0.000330338 0.000534188 DU -0.720723 1.87715 DUDX -4335.28 51.2648 7145.86 PRESSURE: 1422 -4585.57 -130.146 -90.1916 -130.146 -4663.07 40.9899 -90.1916 40.9899 -4286.84 GPRESSURE: 1422 -4590.88 -133.429 -94.04 -124.98 -4672.47 50.9526 -85.5841 46.8127 -4290.68 ENERGY: 1422 2528.6400 3598.7856 5615.6092 10.8149 -89334.9202 1838.1028 0.0000 0.0000 0.0000 -75742.9678 0.0000 -75742.9678 -75742.9678 0.0000 -4511.8254 -4518.0079 329585.6008 -4511.8254 -4518.0079 LINE MINIMIZER BRACKET: DX 3.30338e-05 0.000534188 DU -0.0058376 1.87715 DUDX -387.408 51.2648 7145.86 PRESSURE: 1423 -4585.58 -129.761 -90.1594 -129.761 -4662.51 41.0122 -90.1594 41.0122 -4286.68 GPRESSURE: 1423 -4591.06 -133.169 -93.9442 -124.706 -4672.19 50.9267 -85.4953 46.8317 -4290.84 ENERGY: 1423 2528.7144 3598.9066 5615.5983 10.8168 -89335.0748 1838.0628 0.0000 0.0000 0.0000 -75742.9759 0.0000 -75742.9759 -75742.9759 0.0000 -4511.5905 -4518.0291 329585.6008 -4511.5905 -4518.0291 LINE MINIMIZER BRACKET: DX 2.93197e-05 3.71406e-06 DU -0.00807689 0.00223928 DUDX -387.408 1.94319 51.2648 LINE MINIMIZER REDUCING GRADIENT FROM 16340.1 TO 16.3401 PRESSURE: 1424 -4584.74 -133.685 -91.5691 -133.685 -4669.24 41.7705 -91.5691 41.7705 -4278.28 GPRESSURE: 1424 -4593.16 -137.218 -94.239 -128.609 -4682.42 49.2619 -87.7586 47.8437 -4281.92 ENERGY: 1424 2526.5249 3599.1331 5615.3945 10.7011 -89337.6125 1837.3356 0.0000 0.0000 0.0000 -75748.5233 0.0000 -75748.5233 -75748.5233 0.0000 -4510.7548 -4519.1662 329585.6008 -4510.7548 -4519.1662 PRESSURE: 1425 -4584.6 -137.685 -92.9259 -137.685 -4676.64 42.5731 -92.9259 42.5731 -4270.53 GPRESSURE: 1425 -4595.27 -141.337 -94.4806 -132.579 -4692.66 47.6254 -89.9602 48.8821 -4272.97 ENERGY: 1425 2525.9148 3599.9412 5615.2152 10.6106 -89340.1156 1836.7776 0.0000 0.0000 0.0000 -75751.6563 0.0000 -75751.6563 -75751.6563 0.0000 -4510.5890 -4520.3022 329585.6008 -4510.5890 -4520.3022 PRESSURE: 1426 -4586.48 -145.669 -95.6839 -145.669 -4693.67 44.2016 -95.6839 44.2016 -4257.23 GPRESSURE: 1426 -4599.57 -149.533 -95.0052 -140.488 -4713.39 44.3096 -94.3957 50.921 -4255.31 ENERGY: 1426 2529.4390 3603.3016 5614.9300 10.5051 -89345.1769 1836.1654 0.0000 0.0000 0.0000 -75750.8358 0.0000 -75750.8358 -75750.8358 0.0000 -4512.4569 -4522.7574 329585.6008 -4512.4569 -4522.7574 LINE MINIMIZER BRACKET: DX 0.000409512 0.000819024 DU -3.13293 0.820455 DUDX -10542.9 -4745.18 6854.14 PRESSURE: 1427 -4585.03 -140.985 -94.0839 -140.985 -4683.27 43.2617 -94.0839 43.2617 -4264.76 GPRESSURE: 1427 -4597.05 -144.726 -94.7161 -135.848 -4701.13 46.2839 -91.8129 49.75 -4265.72 ENERGY: 1427 2526.6025 3601.0468 5615.0856 10.5549 -89342.2095 1836.4437 0.0000 0.0000 0.0000 -75752.4761 0.0000 -75752.4761 -75752.4761 0.0000 -4511.0198 -4521.3011 329585.6008 -4511.0198 -4521.3011 LINE MINIMIZER BRACKET: DX 0.00033813 0.000480894 DU -0.819837 1.64029 DUDX -4745.18 42.7111 6854.14 PRESSURE: 1428 -4584.95 -140.654 -93.9583 -140.654 -4682.58 43.1858 -93.9583 43.1858 -4265.33 GPRESSURE: 1428 -4596.85 -144.388 -94.6821 -135.52 -4700.29 46.4117 -91.6182 49.6562 -4266.47 ENERGY: 1428 2526.4852 3600.9184 5615.0978 10.5597 -89342.0002 1836.4719 0.0000 0.0000 0.0000 -75752.4672 0.0000 -75752.4672 -75752.4672 0.0000 -4510.9551 -4521.2001 329585.6008 -4510.9551 -4521.2001 LINE MINIMIZER BRACKET: DX 3.3813e-05 0.000480894 DU -0.00887177 1.64029 DUDX -436.178 42.7111 6854.14 PRESSURE: 1429 -4585.03 -140.953 -94.0744 -140.953 -4683.2 43.2535 -94.0744 43.2535 -4264.81 GPRESSURE: 1429 -4597.03 -144.694 -94.7158 -135.816 -4701.05 46.2963 -91.7966 49.74 -4265.8 ENERGY: 1429 2526.5902 3601.0337 5615.0869 10.5553 -89342.1886 1836.4464 0.0000 0.0000 0.0000 -75752.4760 0.0000 -75752.4760 -75752.4760 0.0000 -4511.0132 -4521.2910 329585.6008 -4511.0132 -4521.2910 LINE MINIMIZER BRACKET: DX 3.3813e-06 0.000480894 DU -0.00014303 1.64029 DUDX -5.19371 42.7111 6854.14 LINE MINIMIZER REDUCING GRADIENT FROM 17946.1 TO 17.9461 PRESSURE: 1430 -4589.15 -140.164 -92.1207 -140.164 -4682.64 43.8598 -92.1207 43.8598 -4274.41 GPRESSURE: 1430 -4599.95 -142.889 -92.6174 -133.319 -4698.23 45.3882 -91.0986 51.4263 -4271.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2526.1593 3601.0572 5614.9474 10.5371 -89346.6216 1835.9440 0.0000 0.0000 0.0000 -75757.9765 0.0000 -75757.9765 -75757.9765 0.0000 -4515.4012 -4523.2556 329585.6008 -4515.4012 -4523.2556 PRESSURE: 1431 -4593.98 -139.433 -90.1615 -139.433 -4682.72 44.4983 -90.1615 44.4983 -4284.78 GPRESSURE: 1431 -4602.86 -141.146 -90.513 -130.882 -4695.36 44.4912 -90.3953 53.1201 -4277.46 ENERGY: 1431 2527.1528 3601.5566 5614.8420 10.5917 -89351.0385 1835.6163 0.0000 0.0000 0.0000 -75761.2791 0.0000 -75761.2791 -75761.2791 0.0000 -4520.4936 -4525.2277 329585.6008 -4520.4936 -4525.2277 PRESSURE: 1432 -4605.84 -138.059 -86.1381 -138.059 -4685.12 45.8989 -86.1381 45.8989 -4307.58 GPRESSURE: 1432 -4608.76 -137.764 -86.2159 -126.125 -4689.79 42.7605 -88.8874 56.5513 -4289.19 ENERGY: 1432 2533.4153 3603.9819 5614.7327 10.9196 -89359.8691 1835.4816 0.0000 0.0000 0.0000 -75761.3381 0.0000 -75761.3381 -75761.3381 0.0000 -4532.8458 -4529.2461 329585.6008 -4532.8458 -4529.2461 PRESSURE: 1433 -4638.67 -135.632 -77.9568 -135.632 -4698.76 49.0434 -77.9568 49.0434 -4362.18 GPRESSURE: 1433 -4621.14 -131.387 -77.545 -117.06 -4679.24 39.3826 -85.7464 63.441 -4313.28 ENERGY: 1433 2563.0752 3614.5328 5614.9199 12.4523 -89377.7675 1837.2743 0.0000 0.0000 0.0000 -75735.5131 0.0000 -75735.5131 -75735.5131 0.0000 -4566.5358 -4537.8851 329585.6008 -4566.5358 -4537.8851 LINE MINIMIZER BRACKET: DX 0.000733784 0.00146757 DU -0.0589299 25.825 DUDX -6088.67 5764.59 29486.4 PRESSURE: 1434 -4599.65 -138.737 -88.1538 -138.737 -4683.62 45.1794 -88.1538 45.1794 -4296 GPRESSURE: 1434 -4605.86 -139.431 -88.362 -128.467 -4692.56 43.5954 -89.664 54.8454 -4283.42 ENERGY: 1434 2529.6143 3602.5483 5614.7696 10.7214 -89355.5404 1835.4615 0.0000 0.0000 0.0000 -75762.4252 0.0000 -75762.4252 -75762.4252 0.0000 -4526.4229 -4527.2811 329585.6008 -4526.4229 -4527.2811 LINE MINIMIZER BRACKET: DX 0.000371933 0.000361851 DU -1.14605 1.08712 DUDX -6088.67 -80.7289 5764.59 PRESSURE: 1435 -4600.24 -138.666 -87.9557 -138.666 -4683.73 45.2565 -87.9557 45.2565 -4297.14 GPRESSURE: 1435 -4606.16 -139.262 -88.1507 -128.231 -4692.28 43.5185 -89.5894 55.0232 -4284 ENERGY: 1435 2529.9320 3602.6708 5614.7644 10.7381 -89355.9762 1835.4560 0.0000 0.0000 0.0000 -75762.4149 0.0000 -75762.4149 -75762.4149 0.0000 -4527.0369 -4527.4800 329585.6008 -4527.0369 -4527.4800 LINE MINIMIZER BRACKET: DX 0.000371933 3.61851e-05 DU -1.14605 0.0103375 DUDX -6088.67 -80.7289 503.752 PRESSURE: 1436 -4599.72 -138.726 -88.1355 -138.726 -4683.62 45.1886 -88.1355 45.1886 -4296.12 GPRESSURE: 1436 -4605.9 -139.409 -88.3421 -128.438 -4692.52 43.5879 -89.6596 54.8655 -4283.48 ENERGY: 1436 2529.6486 3602.5616 5614.7690 10.7232 -89355.5850 1835.4609 0.0000 0.0000 0.0000 -75762.4217 0.0000 -75762.4217 -75762.4217 0.0000 -4526.4862 -4527.2990 329585.6008 -4526.4862 -4527.2990 LINE MINIMIZER BRACKET: DX 0.000371933 3.98619e-06 DU -1.14605 0.00352408 DUDX -6088.67 -80.7289 -16.3807 PRESSURE: 1437 -4599.65 -138.737 -88.1538 -138.737 -4683.62 45.1794 -88.1538 45.1794 -4296 GPRESSURE: 1437 -4605.86 -139.431 -88.362 -128.467 -4692.56 43.5954 -89.664 54.8454 -4283.42 ENERGY: 1437 2529.6143 3602.5483 5614.7696 10.7214 -89355.5404 1835.4615 0.0000 0.0000 0.0000 -75762.4252 0.0000 -75762.4252 -75762.4252 0.0000 -4526.4229 -4527.2811 329585.6008 -4526.4229 -4527.2811 LINE MINIMIZER REDUCING GRADIENT FROM 18909.2 TO 18.9092 PRESSURE: 1438 -4612.29 -142.695 -89.2573 -142.695 -4694.55 42.5134 -89.2573 42.5134 -4280.82 GPRESSURE: 1438 -4611 -144.512 -87.8726 -133.261 -4692.51 39.3109 -88.0462 51.2831 -4271.55 ENERGY: 1438 2531.0193 3601.0935 5614.6102 10.9303 -89363.7478 1834.9034 0.0000 0.0000 0.0000 -75771.1911 0.0000 -75771.1911 -75771.1911 0.0000 -4529.2199 -4525.0218 329585.6008 -4529.2199 -4525.0218 PRESSURE: 1439 -4627.8 -146.814 -90.245 -146.814 -4708.57 39.7941 -90.245 39.7941 -4268.84 GPRESSURE: 1439 -4616.24 -149.787 -87.2758 -138.27 -4692.66 35.0082 -86.3223 47.7119 -4260.12 ENERGY: 1439 2537.9695 3601.3570 5614.5229 11.2703 -89372.1616 1835.0156 0.0000 0.0000 0.0000 -75772.0264 0.0000 -75772.0264 -75772.0264 0.0000 -4535.0695 -4523.0098 329585.6008 -4535.0695 -4523.0098 PRESSURE: 1440 -4666.53 -155.671 -91.9697 -155.671 -4745.18 34.2458 -91.9697 34.2458 -4254.08 GPRESSURE: 1440 -4626.16 -161.095 -85.8408 -149.087 -4692.9 26.4054 -82.659 40.6124 -4238.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2568.5000 3607.0449 5614.5676 12.3487 -89389.0276 1837.2293 0.0000 0.0000 0.0000 -75749.3373 0.0000 -75749.3373 -75749.3373 0.0000 -4555.2615 -4519.0758 329585.6008 -4555.2615 -4519.0758 LINE MINIMIZER BRACKET: DX 0.000683512 0.00136702 DU -0.835281 22.6891 DUDX -7052.38 4796.36 28487.1 PRESSURE: 1441 -4621.29 -145.162 -89.8536 -145.162 -4702.63 40.88 -89.8536 40.88 -4273.27 GPRESSURE: 1441 -4614.16 -147.668 -87.5137 -136.257 -4692.6 36.721 -87.0102 49.1327 -4264.67 ENERGY: 1441 2534.5357 3601.0460 5614.5489 11.1190 -89368.8070 1834.8909 0.0000 0.0000 0.0000 -75772.6665 0.0000 -75772.6665 -75772.6665 0.0000 -4532.3991 -4523.8092 329585.6008 -4532.3991 -4523.8092 LINE MINIMIZER BRACKET: DX 0.00041115 0.000272362 DU -1.47544 0.64016 DUDX -7052.38 75.6928 4796.36 PRESSURE: 1442 -4620.35 -144.901 -89.7885 -144.901 -4701.79 41.0325 -89.7885 41.0325 -4273.98 GPRESSURE: 1442 -4613.85 -147.337 -87.5448 -135.941 -4692.6 36.9703 -87.1074 49.3366 -4265.36 ENERGY: 1442 2534.0938 3601.0228 5614.5538 11.0980 -89368.3067 1834.8813 0.0000 0.0000 0.0000 -75772.6570 0.0000 -75772.6570 -75772.6570 0.0000 -4532.0420 -4523.9369 329585.6008 -4532.0420 -4523.9369 LINE MINIMIZER BRACKET: DX 4.1115e-05 0.000272362 DU -0.00948616 0.64016 DUDX -637.018 75.6928 4796.36 PRESSURE: 1443 -4621.18 -145.129 -89.8461 -145.129 -4702.53 40.9013 -89.8461 40.9013 -4273.36 GPRESSURE: 1443 -4614.13 -147.627 -87.5183 -136.217 -4692.6 36.7548 -87.0231 49.1605 -4264.75 ENERGY: 1443 2534.4800 3601.0428 5614.5495 11.1164 -89368.7482 1834.8896 0.0000 0.0000 0.0000 -75772.6699 0.0000 -75772.6699 -75772.6699 0.0000 -4532.3579 -4523.8284 329585.6008 -4532.3579 -4523.8284 LINE MINIMIZER BRACKET: DX 3.60367e-05 5.07825e-06 DU -0.0128601 0.00337392 DUDX -637.018 -12.3356 75.6928 LINE MINIMIZER REDUCING GRADIENT FROM 17853.7 TO 17.8537 PRESSURE: 1444 -4613.99 -142.213 -92.0313 -142.213 -4701.99 41.5816 -92.0313 41.5816 -4262.16 GPRESSURE: 1444 -4604.05 -146.756 -87.9809 -136.961 -4690.72 34.6275 -87.2907 46.5983 -4257.65 ENERGY: 1444 2531.5429 3597.6602 5614.4354 10.9083 -89371.1486 1835.5877 0.0000 0.0000 0.0000 -75781.0141 0.0000 -75781.0141 -75781.0141 0.0000 -4526.0457 -4517.4716 329585.6008 -4526.0457 -4517.4716 PRESSURE: 1445 -4609.21 -139.468 -94.2246 -139.468 -4703.86 42.3731 -94.2246 42.3731 -4253.64 GPRESSURE: 1445 -4593.92 -146.018 -88.4122 -137.864 -4688.82 32.5638 -87.5245 44.1036 -4250.8 ENERGY: 1445 2533.3964 3596.0467 5614.4030 10.7902 -89373.5579 1836.8511 0.0000 0.0000 0.0000 -75782.0705 0.0000 -75782.0705 -75782.0705 0.0000 -4522.2358 -4511.1769 329585.6008 -4522.2358 -4511.1769 PRESSURE: 1446 -4606.86 -134.21 -98.3009 -134.21 -4714.84 43.8262 -98.3009 43.8262 -4244.57 GPRESSURE: 1446 -4573.46 -144.664 -88.8521 -139.895 -4684.9 28.1799 -87.566 38.8648 -4237.85 ENERGY: 1446 2551.4553 3598.1373 5614.5881 10.8307 -89378.3631 1841.0578 0.0000 0.0000 0.0000 -75762.2939 0.0000 -75762.2939 -75762.2939 0.0000 -4522.0895 -4498.7364 329585.6008 -4522.0895 -4498.7364 LINE MINIMIZER BRACKET: DX 0.000667395 0.00133479 DU -1.05645 19.7766 DUDX -6973.67 3897.25 25631.3 PRESSURE: 1447 -4610.6 -140.433 -93.4844 -140.433 -4702.92 42.0759 -93.4844 42.0759 -4256.39 GPRESSURE: 1447 -4597.49 -146.272 -88.3051 -137.532 -4689.5 33.2869 -87.4852 44.9788 -4253.23 ENERGY: 1447 2532.1889 3596.4176 5614.4051 10.8217 -89372.6992 1836.3374 0.0000 0.0000 0.0000 -75782.5285 0.0000 -75782.5285 -75782.5285 0.0000 -4523.3025 -4513.4072 329585.6008 -4523.3025 -4513.4072 LINE MINIMIZER BRACKET: DX 0.000430086 0.00023731 DU -1.51445 0.458 DUDX -6973.67 32.5833 3897.25 PRESSURE: 1448 -4610.89 -140.606 -93.3446 -140.606 -4702.76 42.0292 -93.3446 42.0292 -4256.91 GPRESSURE: 1448 -4598.15 -146.315 -88.279 -137.469 -4689.6 33.4251 -87.4718 45.1454 -4253.67 ENERGY: 1448 2532.0348 3596.5088 5614.4066 10.8287 -89372.5375 1836.2519 0.0000 0.0000 0.0000 -75782.5067 0.0000 -75782.5067 -75782.5067 0.0000 -4523.5223 -4513.8050 329585.6008 -4523.5223 -4513.8050 LINE MINIMIZER BRACKET: DX 4.30086e-05 0.00023731 DU -0.0218172 0.458 DUDX -667.95 32.5833 3897.25 PRESSURE: 1449 -4610.62 -140.449 -93.4714 -140.449 -4702.91 42.066 -93.4714 42.066 -4256.44 GPRESSURE: 1449 -4597.55 -146.275 -88.3037 -137.524 -4689.51 33.2952 -87.4846 44.9904 -4253.28 ENERGY: 1449 2532.1726 3596.4264 5614.4052 10.8224 -89372.6833 1836.3287 0.0000 0.0000 0.0000 -75782.5279 0.0000 -75782.5279 -75782.5279 0.0000 -4523.3242 -4513.4472 329585.6008 -4523.3242 -4513.4472 LINE MINIMIZER BRACKET: DX 4.30086e-06 0.00023731 DU -0.000582734 0.458 DUDX -37.46 32.5833 3897.25 PRESSURE: 1450 -4610.6 -140.435 -93.4829 -140.435 -4702.92 42.0754 -93.4829 42.0754 -4256.4 GPRESSURE: 1450 -4597.5 -146.272 -88.3047 -137.531 -4689.5 33.2883 -87.4849 44.9805 -4253.24 TIMING: 1450 CPU: 15.0649, 0.00977474/step Wall: 15.0649, 0.00977474/step, 0.00692378 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 2532.1872 3596.4185 5614.4051 10.8218 -89372.6976 1836.3365 0.0000 0.0000 0.0000 -75782.5285 0.0000 -75782.5285 -75782.5285 0.0000 -4523.3046 -4513.4113 329585.6008 -4523.3046 -4513.4113 LINE MINIMIZER BRACKET: DX 4.30086e-07 0.00023731 DU -3.49089e-05 0.458 DUDX 25.5779 32.5833 3897.25 PRESSURE: 1451 -4610.6 -140.433 -93.4844 -140.433 -4702.92 42.0759 -93.4844 42.0759 -4256.39 GPRESSURE: 1451 -4597.49 -146.272 -88.3051 -137.532 -4689.5 33.2869 -87.4852 44.9788 -4253.23 ENERGY: 1451 2532.1889 3596.4176 5614.4051 10.8217 -89372.6992 1836.3374 0.0000 0.0000 0.0000 -75782.5285 0.0000 -75782.5285 -75782.5285 0.0000 -4523.3025 -4513.4072 329585.6008 -4523.3025 -4513.4072 LINE MINIMIZER REDUCING GRADIENT FROM 15547.5 TO 15.5475 PRESSURE: 1452 -4605.54 -138.235 -92.8455 -138.235 -4689.57 42.9086 -92.8455 42.9086 -4252.42 GPRESSURE: 1452 -4597.7 -143.81 -89.4092 -136.059 -4684.21 33.8279 -89.6925 45.9732 -4252.25 ENERGY: 1452 2529.0459 3593.5099 5614.3998 10.5274 -89375.0456 1837.7032 0.0000 0.0000 0.0000 -75789.8593 0.0000 -75789.8593 -75789.8593 0.0000 -4515.8439 -4511.3842 329585.6008 -4515.8439 -4511.3842 PRESSURE: 1453 -4602.48 -135.866 -92.114 -135.866 -4678.28 43.3908 -92.114 43.3908 -4250.52 GPRESSURE: 1453 -4598.04 -141.215 -90.4346 -134.47 -4679.05 34.0521 -91.8302 46.6592 -4251.45 ENERGY: 1453 2530.0325 3591.9990 5614.5148 10.4542 -89377.3505 1839.4909 0.0000 0.0000 0.0000 -75790.8592 0.0000 -75790.8592 -75790.8592 0.0000 -4510.4251 -4509.5131 329585.6008 -4510.4251 -4509.5131 PRESSURE: 1454 -4602.76 -130.722 -90.579 -130.722 -4662.33 43.4498 -90.579 43.4498 -4253.16 GPRESSURE: 1454 -4599.58 -135.744 -92.4558 -131.03 -4669.56 33.7261 -96.0832 47.2305 -4250.66 ENERGY: 1454 2544.3807 3593.1697 5615.1100 10.9925 -89382.1507 1844.3231 0.0000 0.0000 0.0000 -75774.1747 0.0000 -75774.1747 -75774.1747 0.0000 -4506.0812 -4506.5995 329585.6008 -4506.0812 -4506.5995 LINE MINIMIZER BRACKET: DX 0.000671254 0.00134251 DU -0.999896 16.6846 DUDX -6225.07 3098.7 21755.7 PRESSURE: 1455 -4603.29 -136.682 -92.3339 -136.682 -4681.86 43.2489 -92.3339 43.2489 -4250.93 GPRESSURE: 1455 -4597.9 -142.103 -90.0601 -135.018 -4680.77 33.9949 -91.0789 46.4444 -4251.71 ENERGY: 1455 2529.2378 3592.3530 5614.4624 10.4539 -89376.5768 1838.8402 0.0000 0.0000 0.0000 -75791.2295 0.0000 -75791.2295 -75791.2295 0.0000 -4512.0267 -4510.1278 329585.6008 -4512.0267 -4510.1278 LINE MINIMIZER BRACKET: DX 0.000444589 0.000226665 DU -1.37022 0.37032 DUDX -6225.07 -49.9683 3098.7 PRESSURE: 1456 -4603.19 -136.616 -92.2948 -136.616 -4681.49 43.2816 -92.2948 43.2816 -4250.85 GPRESSURE: 1456 -4597.91 -142.029 -90.081 -134.977 -4680.59 34.0193 -91.1368 46.485 -4251.65 ENERGY: 1456 2529.2961 3592.3104 5614.4670 10.4527 -89376.6444 1838.9031 0.0000 0.0000 0.0000 -75791.2150 0.0000 -75791.2150 -75791.2150 0.0000 -4511.8444 -4510.0536 329585.6008 -4511.8444 -4510.0536 LINE MINIMIZER BRACKET: DX 0.000444589 2.26665e-05 DU -1.37022 0.0145015 DUDX -6225.07 -49.9683 264.869 PRESSURE: 1457 -4603.28 -136.676 -92.3304 -136.676 -4681.82 43.2501 -92.3304 43.2501 -4250.93 GPRESSURE: 1457 -4597.9 -142.096 -90.0625 -135.014 -4680.75 33.9952 -91.0852 46.4465 -4251.71 ENERGY: 1457 2529.2434 3592.3486 5614.4629 10.4537 -89376.5842 1838.8465 0.0000 0.0000 0.0000 -75791.2290 0.0000 -75791.2290 -75791.2290 0.0000 -4512.0091 -4510.1212 329585.6008 -4512.0091 -4510.1212 LINE MINIMIZER BRACKET: DX 0.000444589 2.26665e-06 DU -1.37022 0.000510081 DUDX -6225.07 -49.9683 -18.4826 PRESSURE: 1458 -4603.29 -136.682 -92.3339 -136.682 -4681.86 43.2489 -92.3339 43.2489 -4250.93 GPRESSURE: 1458 -4597.9 -142.103 -90.0601 -135.018 -4680.77 33.9949 -91.0788 46.4444 -4251.71 ENERGY: 1458 2529.2378 3592.3530 5614.4624 10.4539 -89376.5768 1838.8402 0.0000 0.0000 0.0000 -75791.2296 0.0000 -75791.2296 -75791.2296 0.0000 -4512.0267 -4510.1278 329585.6008 -4512.0267 -4510.1278 LINE MINIMIZER REDUCING GRADIENT FROM 14153.5 TO 14.1535 PRESSURE: 1459 -4597.02 -139.476 -92.7897 -139.476 -4686.25 38.9856 -92.7897 38.9856 -4248.55 GPRESSURE: 1459 -4595.21 -142.898 -92.4366 -136.099 -4685.41 31.7521 -92.9868 44.5393 -4248.27 ENERGY: 1459 2529.4679 3590.7215 5614.3355 10.4822 -89382.4991 1839.6434 0.0000 0.0000 0.0000 -75797.8486 0.0000 -75797.8486 -75797.8486 0.0000 -4510.6072 -4509.6305 329585.6008 -4510.6072 -4509.6305 PRESSURE: 1460 -4592.67 -142.204 -93.1622 -142.204 -4692.56 34.634 -93.1622 34.634 -4248.04 GPRESSURE: 1460 -4592.73 -143.65 -94.7448 -137.15 -4690.28 29.4582 -94.8206 42.5695 -4245.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2533.1753 3590.3964 5614.2725 10.6094 -89388.5533 1840.7935 0.0000 0.0000 0.0000 -75799.3062 0.0000 -75799.3062 -75799.3062 0.0000 -4511.0879 -4509.3783 329585.6008 -4511.0879 -4509.3783 PRESSURE: 1461 -4589.12 -147.882 -93.9285 -147.882 -4710.46 25.5833 -93.9285 25.5833 -4252.14 GPRESSURE: 1461 -4587.82 -145.47 -99.3816 -139.577 -4700.28 24.5975 -98.5249 38.337 -4239.21 ENERGY: 1461 2551.0125 3593.6663 5614.3411 11.1572 -89400.6123 1844.1264 0.0000 0.0000 0.0000 -75786.3088 0.0000 -75786.3088 -75786.3088 0.0000 -4517.2361 -4509.1023 329585.6008 -4517.2361 -4509.1023 LINE MINIMIZER BRACKET: DX 0.000658696 0.00131739 DU -1.45759 12.9974 DUDX -6151.09 1843.58 17818.5 PRESSURE: 1462 -4593.51 -141.572 -93.0739 -141.572 -4690.99 35.6184 -93.0739 35.6184 -4248.02 GPRESSURE: 1462 -4593.29 -143.464 -94.2177 -136.895 -4689.19 29.9719 -94.3993 43.0131 -4245.84 ENERGY: 1462 2532.0277 3590.3556 5614.2811 10.5719 -89387.1883 1840.5018 0.0000 0.0000 0.0000 -75799.4503 0.0000 -75799.4503 -75799.4503 0.0000 -4510.8380 -4509.4398 329585.6008 -4510.8380 -4509.4398 LINE MINIMIZER BRACKET: DX 0.000509013 0.000149683 DU -1.60171 0.144118 DUDX -6151.09 27.4932 1843.58 PRESSURE: 1463 -4593.8 -141.375 -93.0486 -141.375 -4690.46 35.9491 -93.0486 35.9491 -4248.02 GPRESSURE: 1463 -4593.48 -143.419 -94.0422 -136.827 -4688.8 30.1434 -94.2609 43.16 -4246.07 ENERGY: 1463 2531.6783 3590.3571 5614.2849 10.5602 -89386.7143 1840.4067 0.0000 0.0000 0.0000 -75799.4272 0.0000 -75799.4272 -75799.4272 0.0000 -4510.7620 -4509.4502 329585.6008 -4510.7620 -4509.4502 LINE MINIMIZER BRACKET: DX 5.09013e-05 0.000149683 DU -0.0231291 0.144118 DUDX -590.242 27.4932 1843.58 PRESSURE: 1464 -4593.54 -141.552 -93.0715 -141.552 -4690.94 35.6514 -93.0715 35.6514 -4248.01 GPRESSURE: 1464 -4593.31 -143.459 -94.2005 -136.887 -4689.15 29.9888 -94.3858 43.0282 -4245.86 ENERGY: 1464 2531.9918 3590.3554 5614.2815 10.5707 -89387.1417 1840.4922 0.0000 0.0000 0.0000 -75799.4502 0.0000 -75799.4502 -75799.4502 0.0000 -4510.8308 -4509.4419 329585.6008 -4510.8308 -4509.4419 LINE MINIMIZER BRACKET: DX 5.09013e-06 0.000149683 DU -0.000129111 0.144118 DUDX -34.2669 27.4932 1843.58 PRESSURE: 1465 -4593.52 -141.569 -93.0725 -141.569 -4690.98 35.6276 -93.0725 35.6276 -4248.02 GPRESSURE: 1465 -4593.3 -143.465 -94.2127 -136.895 -4689.18 29.9769 -94.395 43.0176 -4245.84 ENERGY: 1465 2532.0183 3590.3555 5614.2812 10.5715 -89387.1774 1840.4993 0.0000 0.0000 0.0000 -75799.4515 0.0000 -75799.4515 -75799.4515 0.0000 -4510.8375 -4509.4416 329585.6008 -4510.8375 -4509.4416 LINE MINIMIZER BRACKET: DX 3.76636e-06 1.32377e-06 DU -0.00128635 0.00115724 DUDX -34.2669 11.439 27.4932 LINE MINIMIZER REDUCING GRADIENT FROM 12133 TO 12.133 PRESSURE: 1466 -4604.58 -143.287 -92.4224 -143.287 -4697.31 38.0422 -92.4224 38.0422 -4266.52 GPRESSURE: 1466 -4601.88 -145.551 -91.9527 -139.124 -4687.65 32.6956 -92.3995 44.6433 -4259.14 ENERGY: 1466 2532.3790 3590.6344 5614.0524 10.6699 -89394.7212 1841.6049 0.0000 0.0000 0.0000 -75805.3807 0.0000 -75805.3807 -75805.3807 0.0000 -4522.8021 -4516.2226 329585.6008 -4522.8021 -4516.2226 PRESSURE: 1467 -4616.98 -145.127 -91.7787 -145.127 -4705.04 40.4219 -91.7787 40.4219 -4286.62 GPRESSURE: 1467 -4610.48 -147.755 -89.6995 -141.469 -4686.2 35.449 -90.4113 46.3102 -4272.73 ENERGY: 1467 2535.6746 3591.8766 5613.8694 10.8417 -89402.2743 1842.9927 0.0000 0.0000 0.0000 -75807.0193 0.0000 -75807.0193 -75807.0193 0.0000 -4536.2167 -4523.1382 329585.6008 -4536.2167 -4523.1382 PRESSURE: 1468 -4646.19 -149.019 -90.2531 -149.019 -4725.01 45.0934 -90.2531 45.0934 -4331.53 GPRESSURE: 1468 -4628.1 -152.4 -84.9657 -146.371 -4683.86 41.0817 -86.2194 49.7957 -4300.67 ENERGY: 1468 2551.0828 3597.2525 5613.6409 11.4037 -89417.5574 1846.6101 0.0000 0.0000 0.0000 -75797.5674 0.0000 -75797.5674 -75797.5674 0.0000 -4567.5762 -4537.5414 329585.6008 -4567.5762 -4537.5414 LINE MINIMIZER BRACKET: DX 0.000665102 0.0013302 DU -1.63863 9.45194 DUDX -5710.55 713.309 13572.2 PRESSURE: 1469 -4615.53 -144.903 -91.8345 -144.903 -4704.12 40.1535 -91.8345 40.1535 -4284.26 GPRESSURE: 1469 -4609.52 -147.491 -89.9342 -141.187 -4686.38 35.1359 -90.6173 46.1161 -4271.17 ENERGY: 1469 2535.1583 3591.6891 5613.8876 10.8188 -89401.4253 1842.8229 0.0000 0.0000 0.0000 -75807.0486 0.0000 -75807.0486 -75807.0486 0.0000 -4534.6378 -4522.3551 329585.6008 -4534.6378 -4522.3551 LINE MINIMIZER BRACKET: DX 0.000590438 7.46645e-05 DU -1.66794 0.0293146 DUDX -5710.55 -7.99755 713.309 LINE MINIMIZER REDUCING GRADIENT FROM 15436.3 TO 15.4363 PRESSURE: 1470 -4604.48 -137.67 -88.821 -137.67 -4703.91 36.8035 -88.821 36.8035 -4272.56 GPRESSURE: 1470 -4598.52 -141.583 -88.1694 -136.114 -4685.95 33.5018 -88.4451 42.3766 -4261.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2533.4999 3591.6953 5613.5975 11.0476 -89406.6079 1843.6333 0.0000 0.0000 0.0000 -75813.1342 0.0000 -75813.1342 -75813.1342 0.0000 -4526.9791 -4515.4179 329585.6008 -4526.9791 -4515.4179 PRESSURE: 1471 -4595.21 -130.557 -85.7426 -130.557 -4705.48 33.4797 -85.7426 33.4797 -4262.66 GPRESSURE: 1471 -4587.63 -135.816 -86.3381 -131.173 -4685.72 31.9878 -86.2046 38.7762 -4252.58 ENERGY: 1471 2535.3315 3592.8465 5613.3701 11.4269 -89411.7998 1844.7902 0.0000 0.0000 0.0000 -75814.0345 0.0000 -75814.0345 -75814.0345 0.0000 -4521.1180 -4508.6440 329585.6008 -4521.1180 -4508.6440 PRESSURE: 1472 -4582.11 -116.647 -79.22 -116.647 -4714.07 26.9094 -79.22 26.9094 -4248.57 GPRESSURE: 1472 -4566.28 -124.622 -82.3006 -121.651 -4685.86 29.3582 -81.3394 31.9511 -4234.96 ENERGY: 1472 2549.4876 3598.5719 5613.1046 12.6298 -89422.3094 1848.1351 0.0000 0.0000 0.0000 -75800.3804 0.0000 -75800.3804 -75800.3804 0.0000 -4514.9139 -4495.7006 329585.6008 -4514.9139 -4495.7006 LINE MINIMIZER BRACKET: DX 0.000559457 0.00111891 DU -0.900356 13.6541 DUDX -6215.91 3001.6 21437.6 PRESSURE: 1473 -4598.03 -132.881 -86.778 -132.881 -4704.77 34.5794 -86.778 34.5794 -4265.67 GPRESSURE: 1473 -4591.17 -137.701 -86.9665 -132.786 -4685.76 32.4887 -86.9647 39.9548 -4255.54 ENERGY: 1473 2534.3519 3592.3463 5613.4372 11.2871 -89410.1040 1844.3758 0.0000 0.0000 0.0000 -75814.3057 0.0000 -75814.3057 -75814.3057 0.0000 -4522.8226 -4510.8259 329585.6008 -4522.8226 -4510.8259 LINE MINIMIZER BRACKET: DX 0.000377361 0.000182096 DU -1.17157 0.271218 DUDX -6215.91 1.62892 3001.6 LINE MINIMIZER REDUCING GRADIENT FROM 13180.1 TO 13.1801 PRESSURE: 1474 -4594.01 -135.922 -82.3643 -135.922 -4690.21 33.6853 -82.3643 33.6853 -4260.1 GPRESSURE: 1474 -4595.5 -141.592 -87.9024 -137.055 -4683.17 33.097 -86.9935 38.5977 -4255.52 ENERGY: 1474 2530.8707 3592.3968 5613.1836 11.4717 -89413.3047 1845.1933 0.0000 0.0000 0.0000 -75820.1887 0.0000 -75820.1887 -75820.1887 0.0000 -4514.7709 -4511.3955 329585.6008 -4514.7709 -4511.3955 PRESSURE: 1475 -4591.62 -138.996 -77.9475 -138.996 -4677.29 32.6924 -77.9475 32.6924 -4256.07 GPRESSURE: 1475 -4599.95 -145.53 -88.8102 -141.374 -4680.66 33.6792 -86.9765 37.2056 -4255.53 ENERGY: 1475 2530.0232 3593.3454 5612.9694 11.7083 -89416.5634 1846.2913 0.0000 0.0000 0.0000 -75822.2259 0.0000 -75822.2259 -75822.2259 0.0000 -4508.3267 -4512.0476 329585.6008 -4508.3267 -4512.0476 PRESSURE: 1476 -4591.46 -145.357 -69.1338 -145.357 -4656.15 30.5524 -69.1338 30.5524 -4252.71 GPRESSURE: 1476 -4608.92 -153.651 -90.5696 -150.273 -4675.77 34.8942 -86.8423 34.4787 -4255.69 ENERGY: 1476 2536.2270 3597.9383 5612.6601 12.3357 -89423.1198 1849.3234 0.0000 0.0000 0.0000 -75814.6353 0.0000 -75814.6353 -75814.6353 0.0000 -4500.1068 -4513.4598 329585.6008 -4500.1068 -4513.4598 LINE MINIMIZER BRACKET: DX 0.000591498 0.001183 DU -2.03721 7.59056 DUDX -6651.37 -126.84 12917.6 PRESSURE: 1477 -4591.3 -139.615 -77.0615 -139.615 -4674.89 32.5165 -77.0615 32.5165 -4255.43 GPRESSURE: 1477 -4600.82 -146.322 -88.9852 -142.245 -4680.17 33.8248 -86.9668 36.9588 -4255.51 ENERGY: 1477 2530.1696 3593.6429 5612.9314 11.7618 -89417.2006 1846.5444 0.0000 0.0000 0.0000 -75822.1506 0.0000 -75822.1506 -75822.1506 0.0000 -4507.2057 -4512.1644 329585.6008 -4507.2057 -4512.1644 LINE MINIMIZER BRACKET: DX 0.000591498 0.0001183 DU -2.03721 0.075306 DUDX -6651.37 -126.84 1177.73 PRESSURE: 1478 -4591.59 -139.055 -77.8696 -139.055 -4677.03 32.6707 -77.8696 32.6707 -4256 GPRESSURE: 1478 -4600.04 -145.606 -88.8376 -141.459 -4680.6 33.6896 -86.987 37.177 -4255.53 ENERGY: 1478 2530.0331 3593.3735 5612.9656 11.7135 -89416.6246 1846.3161 0.0000 0.0000 0.0000 -75822.2229 0.0000 -75822.2229 -75822.2229 0.0000 -4508.2089 -4512.0561 329585.6008 -4508.2089 -4512.0561 LINE MINIMIZER BRACKET: DX 0.000591498 1.183e-05 DU -2.03721 0.00301147 DUDX -6651.37 -126.84 3.62184 LINE MINIMIZER REDUCING GRADIENT FROM 12500.6 TO 12.5006 PRESSURE: 1479 -4584.72 -136.671 -80.2692 -136.671 -4681.53 32.1121 -80.2692 32.1121 -4258.18 GPRESSURE: 1479 -4595.81 -141.836 -90.6948 -136.963 -4688.22 32.8522 -88.4814 35.1904 -4259.26 ENERGY: 1479 2529.2055 3594.0045 5612.7261 11.4318 -89422.5306 1847.6084 0.0000 0.0000 0.0000 -75827.5542 0.0000 -75827.5542 -75827.5542 0.0000 -4508.1444 -4514.4306 329585.6008 -4508.1444 -4514.4306 PRESSURE: 1480 -4579.32 -134.291 -82.5914 -134.291 -4687.4 31.5537 -82.5914 31.5537 -4261.99 GPRESSURE: 1480 -4591.72 -138.11 -92.4823 -132.514 -4695.87 32.0279 -89.9085 33.2148 -4263.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2530.8961 3595.5452 5612.5226 11.1996 -89428.5121 1849.1575 0.0000 0.0000 0.0000 -75829.1911 0.0000 -75829.1911 -75829.1911 0.0000 -4509.5717 -4516.9466 329585.6008 -4509.5717 -4516.9466 PRESSURE: 1481 -4572.76 -129.472 -86.9928 -129.472 -4703.31 30.2013 -86.9928 30.2013 -4274.48 GPRESSURE: 1481 -4583.77 -130.702 -95.849 -123.685 -4711.31 30.2002 -92.5396 29.0744 -4271.96 ENERGY: 1481 2541.8349 3601.3543 5612.2245 10.8855 -89440.6549 1853.0240 0.0000 0.0000 0.0000 -75821.3317 0.0000 -75821.3317 -75821.3317 0.0000 -4516.8486 -4522.3479 329585.6008 -4516.8486 -4522.3479 LINE MINIMIZER BRACKET: DX 0.000575874 0.00115175 DU -1.63685 7.85936 DUDX -6045.03 410.604 13327 PRESSURE: 1482 -4579.82 -134.549 -82.3366 -134.549 -4686.74 31.5976 -82.3366 31.5976 -4261.54 GPRESSURE: 1482 -4592.14 -138.502 -92.2816 -132.978 -4695.09 32.0973 -89.7429 33.3991 -4262.84 ENERGY: 1482 2530.6137 3595.3502 5612.5414 11.2206 -89427.9123 1848.9911 0.0000 0.0000 0.0000 -75829.1954 0.0000 -75829.1954 -75829.1954 0.0000 -4509.3639 -4516.6908 329585.6008 -4509.3639 -4516.6908 LINE MINIMIZER BRACKET: DX 0.000518287 5.75874e-05 DU -1.6412 0.00435285 DUDX -6045.03 -234.928 410.604 PRESSURE: 1483 -4579.62 -134.442 -82.434 -134.442 -4686.98 31.5766 -82.434 31.5766 -4261.7 GPRESSURE: 1483 -4591.98 -138.344 -92.3582 -132.792 -4695.38 32.0664 -89.8066 33.3245 -4262.99 ENERGY: 1483 2530.7176 3595.4229 5612.5342 11.2126 -89428.1338 1849.0537 0.0000 0.0000 0.0000 -75829.1928 0.0000 -75829.1928 -75829.1928 0.0000 -4509.4345 -4516.7815 329585.6008 -4509.4345 -4516.7815 LINE MINIMIZER BRACKET: DX 0.000518287 2.17846e-05 DU -1.6412 0.00265147 DUDX -6045.03 -234.928 9.24917 LINE MINIMIZER REDUCING GRADIENT FROM 12346.2 TO 12.3462 PRESSURE: 1484 -4588.5 -136.781 -85.1239 -136.781 -4691.73 30.4026 -85.1239 30.4026 -4253.89 GPRESSURE: 1484 -4593.69 -138.768 -91.1676 -133.563 -4694.38 31.0889 -89.0842 31.6106 -4257.2 ENERGY: 1484 2531.3395 3595.7290 5612.4423 10.7835 -89435.1246 1850.5435 0.0000 0.0000 0.0000 -75834.2869 0.0000 -75834.2869 -75834.2869 0.0000 -4511.3766 -4515.0917 329585.6008 -4511.3766 -4515.0917 PRESSURE: 1485 -4598.58 -139.146 -87.7497 -139.146 -4697.72 29.2616 -87.7497 29.2616 -4247.48 GPRESSURE: 1485 -4595.37 -139.234 -89.9109 -134.376 -4693.36 30.1708 -88.2831 29.9612 -4251.55 ENERGY: 1485 2534.4371 3596.8321 5612.4182 10.4807 -89442.0818 1852.2762 0.0000 0.0000 0.0000 -75835.6376 0.0000 -75835.6376 -75835.6376 0.0000 -4514.5916 -4513.4287 329585.6008 -4514.5916 -4513.4287 PRESSURE: 1486 -4622.84 -143.858 -92.9374 -143.858 -4714 26.9506 -92.9374 26.9506 -4239.11 GPRESSURE: 1486 -4599.11 -140.196 -87.3269 -136.014 -4691.87 28.4084 -86.5931 26.7279 -4240.98 ENERGY: 1486 2548.0505 3601.4314 5612.5734 10.2551 -89456.3032 1856.4701 0.0000 0.0000 0.0000 -75827.5226 0.0000 -75827.5226 -75827.5226 0.0000 -4525.3167 -4510.6551 329585.6008 -4525.3167 -4510.6551 LINE MINIMIZER BRACKET: DX 0.000555399 0.0011108 DU -1.35072 8.11495 DUDX -5771.4 798.878 13933.5 PRESSURE: 1487 -4597.29 -138.859 -87.4188 -138.859 -4696.9 29.4137 -87.4188 29.4137 -4248.23 GPRESSURE: 1487 -4595.19 -139.183 -90.0596 -134.279 -4693.47 30.2922 -88.3773 30.1752 -4252.28 ENERGY: 1487 2533.9201 3596.6526 5612.4175 10.5112 -89441.2352 1852.0488 0.0000 0.0000 0.0000 -75835.6851 0.0000 -75835.6851 -75835.6851 0.0000 -4514.1389 -4513.6471 329585.6008 -4514.1389 -4513.6471 LINE MINIMIZER BRACKET: DX 0.000486734 6.86653e-05 DU -1.3982 0.0474738 DUDX -5771.4 -13.3007 798.878 PRESSURE: 1488 -4597.41 -138.884 -87.4493 -138.884 -4696.97 29.3955 -87.4493 29.3955 -4248.16 GPRESSURE: 1488 -4595.2 -139.184 -90.0424 -134.285 -4693.46 30.2772 -88.3656 30.1507 -4252.21 ENERGY: 1488 2533.9701 3596.6700 5612.4175 10.5081 -89441.3183 1852.0714 0.0000 0.0000 0.0000 -75835.6813 0.0000 -75835.6813 -75835.6813 0.0000 -4514.1816 -4513.6235 329585.6008 -4514.1816 -4513.6235 LINE MINIMIZER BRACKET: DX 0.000486734 6.86653e-06 DU -1.3982 0.00373788 DUDX -5771.4 -13.3007 67.9198 PRESSURE: 1489 -4597.3 -138.861 -87.4218 -138.861 -4696.9 29.4123 -87.4218 29.4123 -4248.22 GPRESSURE: 1489 -4595.19 -139.183 -90.0578 -134.28 -4693.47 30.2911 -88.3761 30.1732 -4252.27 ENERGY: 1489 2533.9251 3596.6543 5612.4175 10.5109 -89441.2442 1852.0510 0.0000 0.0000 0.0000 -75835.6854 0.0000 -75835.6854 -75835.6854 0.0000 -4514.1440 -4513.6456 329585.6008 -4514.1440 -4513.6456 LINE MINIMIZER BRACKET: DX 6.86653e-07 6.17987e-06 DU -0.000378602 0.00411648 DUDX -13.3007 -5.17708 67.9198 LINE MINIMIZER REDUCING GRADIENT FROM 11043.7 TO 11.0437 PRESSURE: 1490 -4594.54 -135.851 -89.0658 -135.851 -4692.97 31.0963 -89.0658 31.0963 -4250.58 GPRESSURE: 1490 -4588.29 -136.899 -90.5036 -133.028 -4687.29 31.856 -89.3029 31.2925 -4253.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2532.0984 3596.2796 5612.4244 10.3368 -89444.0274 1852.5913 0.0000 0.0000 0.0000 -75840.2969 0.0000 -75840.2969 -75840.2969 0.0000 -4512.6989 -4509.6039 329585.6008 -4512.6989 -4509.6039 PRESSURE: 1491 -4593.09 -132.816 -90.6846 -132.816 -4690.27 32.7249 -90.6846 32.7249 -4254.3 GPRESSURE: 1491 -4581.67 -134.637 -90.9177 -131.792 -4681.3 33.4017 -90.1839 32.4093 -4254.52 ENERGY: 1491 2532.4625 3596.6986 5612.4693 10.2086 -89446.9476 1853.3223 0.0000 0.0000 0.0000 -75841.7863 0.0000 -75841.7863 -75841.7863 0.0000 -4512.5535 -4505.8316 329585.6008 -4512.5535 -4505.8316 PRESSURE: 1492 -4593.28 -126.646 -93.9567 -126.646 -4688.3 35.7383 -93.9567 35.7383 -4265.68 GPRESSURE: 1492 -4568.41 -130.17 -91.7296 -129.361 -4669.68 36.3626 -91.9031 34.5127 -4257.94 ENERGY: 1492 2539.7652 3599.9231 5612.6724 10.0918 -89452.8539 1855.3569 0.0000 0.0000 0.0000 -75835.0445 0.0000 -75835.0445 -75835.0445 0.0000 -4515.7555 -4498.6776 329585.6008 -4515.7555 -4498.6776 LINE MINIMIZER BRACKET: DX 0.000564321 0.00112864 DU -1.48938 6.74179 DUDX -5352.21 342.417 11744.7 PRESSURE: 1493 -4593.19 -133.118 -90.5222 -133.118 -4690.48 32.5573 -90.5222 32.5573 -4253.86 GPRESSURE: 1493 -4582.34 -134.858 -90.8758 -131.913 -4681.89 33.2407 -90.0962 32.2896 -4254.37 ENERGY: 1493 2532.3275 3596.6210 5612.4631 10.2193 -89446.6504 1853.2406 0.0000 0.0000 0.0000 -75841.7790 0.0000 -75841.7790 -75841.7790 0.0000 -4512.5108 -4506.1993 329585.6008 -4512.5108 -4506.1993 LINE MINIMIZER BRACKET: DX 5.64321e-05 0.00112864 DU -0.00732767 6.74179 DUDX -227.171 342.417 11744.7 PRESSURE: 1494 -4593.15 -132.925 -90.626 -132.925 -4690.37 32.6585 -90.626 32.6585 -4254.16 GPRESSURE: 1494 -4581.95 -134.718 -90.9033 -131.835 -4681.54 33.338 -90.1521 32.3605 -4254.48 ENERGY: 1494 2532.4111 3596.6695 5612.4670 10.2124 -89446.8591 1853.2925 0.0000 0.0000 0.0000 -75841.8067 0.0000 -75841.8067 -75841.8067 0.0000 -4512.5594 -4505.9880 329585.6008 -4512.5594 -4505.9880 LINE MINIMIZER BRACKET: DX 3.5974e-05 2.04581e-05 DU -0.0277298 0.0204022 DUDX -227.171 135.915 342.417 PRESSURE: 1495 -4593.15 -132.947 -90.6139 -132.947 -4690.38 32.6483 -90.6139 32.6483 -4254.13 GPRESSURE: 1495 -4581.98 -134.734 -90.8991 -131.846 -4681.57 33.3277 -90.1448 32.3533 -4254.47 ENERGY: 1495 2532.4023 3596.6645 5612.4666 10.2131 -89446.8375 1853.2872 0.0000 0.0000 0.0000 -75841.8038 0.0000 -75841.8038 -75841.8038 0.0000 -4512.5535 -4506.0082 329585.6008 -4512.5535 -4506.0082 LINE MINIMIZER BRACKET: DX 3.5974e-06 2.04581e-05 DU -0.00290399 0.0204022 DUDX 99.5983 135.915 342.417 PRESSURE: 1496 -4593.15 -132.925 -90.626 -132.925 -4690.37 32.6585 -90.626 32.6585 -4254.16 GPRESSURE: 1496 -4581.95 -134.718 -90.9033 -131.835 -4681.54 33.338 -90.1521 32.3605 -4254.48 ENERGY: 1496 2532.4111 3596.6695 5612.4670 10.2124 -89446.8592 1853.2925 0.0000 0.0000 0.0000 -75841.8067 0.0000 -75841.8067 -75841.8067 0.0000 -4512.5594 -4505.9879 329585.6008 -4512.5594 -4505.9879 LINE MINIMIZER REDUCING GRADIENT FROM 10789.2 TO 10.7892 PRESSURE: 1497 -4589.05 -132.206 -90.9124 -132.206 -4688.68 34.2317 -90.9124 34.2317 -4242.35 GPRESSURE: 1497 -4581.56 -134.065 -89.5637 -132.473 -4683.88 34.7208 -88.7868 32.742 -4247.63 ENERGY: 1497 2530.6434 3595.0819 5612.1591 10.2136 -89448.4294 1853.9311 0.0000 0.0000 0.0000 -75846.4002 0.0000 -75846.4002 -75846.4002 0.0000 -4506.6952 -4504.3546 329585.6008 -4506.6952 -4504.3546 PRESSURE: 1498 -4586.07 -131.407 -91.2222 -131.407 -4688.05 35.7305 -91.2222 35.7305 -4231.57 GPRESSURE: 1498 -4581.31 -133.352 -88.2183 -133.045 -4686.32 36.0622 -87.4231 33.0825 -4240.81 ENERGY: 1498 2530.5188 3594.1974 5611.8940 10.2622 -89450.0483 1854.7445 0.0000 0.0000 0.0000 -75848.4314 0.0000 -75848.4314 -75848.4314 0.0000 -4501.8983 -4502.8132 329585.6008 -4501.8983 -4502.8132 PRESSURE: 1499 -4582.99 -129.741 -91.9683 -129.741 -4689.7 38.5524 -91.9683 38.5524 -4213.41 GPRESSURE: 1499 -4580.82 -131.926 -85.5773 -134.181 -4691.18 38.6618 -84.7533 33.7011 -4227.6 ENERGY: 1499 2535.1955 3594.5363 5611.4946 10.5021 -89453.3137 1856.8964 0.0000 0.0000 0.0000 -75844.6888 0.0000 -75844.6888 -75844.6888 0.0000 -4495.3663 -4499.8643 329585.6008 -4495.3663 -4499.8643 LINE MINIMIZER BRACKET: DX 0.00054311 0.00108622 DU -2.03117 3.74261 DUDX -6057.02 -1325.97 8136.54 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 0.008 seconds, 3670.035 MB of memory in use PRESSURE: 1500 -4585.4 -131.181 -91.3498 -131.181 -4688.08 36.1359 -91.3498 36.1359 -4228.82 GPRESSURE: 1500 -4581.23 -133.154 -87.881 -133.203 -4687.02 36.4267 -87.084 33.1715 -4238.98 TIMING: 1500 CPU: 15.5688, 0.0100775/step Wall: 15.5688, 0.0100775/step, 0.00699826 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 2530.7758 3594.0764 5611.8280 10.2841 -89450.5151 1855.0015 0.0000 0.0000 0.0000 -75848.5492 0.0000 -75848.5492 -75848.5492 0.0000 -4500.7645 -4502.4094 329585.6008 -4500.7645 -4502.4094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER BRACKET: DX 0.000150927 0.000935292 DU -0.117835 3.86044 DUDX -1325.97 -11.3808 8136.54 WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4585 -131.015 -91.4345 -131.015 -4688.1 36.3807 -91.4345 36.3807 -4227.13 GPRESSURE: 1501 -4581.17 -133.009 -87.6768 -133.277 -4687.42 36.6468 -86.8768 33.2214 -4237.83 ENERGY: 1501 2530.9987 3594.0287 5611.7888 10.2996 -89450.7861 1855.1676 0.0000 0.0000 0.0000 -75848.5027 0.0000 -75848.5027 -75848.5027 0.0000 -4500.0794 -4502.1394 329585.6008 -4500.0794 -4502.1394 LINE MINIMIZER BRACKET: DX 0.000150927 9.35292e-05 DU -0.117835 0.0464996 DUDX -1325.97 -11.3808 803.387 PRESSURE: 1502 -4585.35 -131.161 -91.3616 -131.161 -4688.08 36.1563 -91.3616 36.1563 -4228.64 GPRESSURE: 1502 -4581.22 -133.136 -87.8639 -133.207 -4687.05 36.4449 -87.0669 33.1724 -4238.86 ENERGY: 1502 2530.7959 3594.0707 5611.8240 10.2856 -89450.5393 1855.0179 0.0000 0.0000 0.0000 -75848.5451 0.0000 -75848.5451 -75848.5451 0.0000 -4500.6911 -4502.3787 329585.6008 -4500.6911 -4502.3787 LINE MINIMIZER BRACKET: DX 0.000150927 9.35292e-06 DU -0.117835 0.00414551 DUDX -1325.97 -11.3808 70.0969 PRESSURE: 1503 -4585.39 -131.18 -91.3504 -131.18 -4688.08 36.1384 -91.3504 36.1384 -4228.8 GPRESSURE: 1503 -4581.23 -133.153 -87.8787 -133.204 -4687.02 36.429 -87.0817 33.1721 -4238.97 ENERGY: 1503 2530.7778 3594.0759 5611.8276 10.2843 -89450.5179 1855.0032 0.0000 0.0000 0.0000 -75848.5492 0.0000 -75848.5492 -75848.5492 0.0000 -4500.7576 -4502.4068 329585.6008 -4500.7576 -4502.4068 LINE MINIMIZER BRACKET: DX 0.000150927 9.35292e-07 DU -0.117835 1.63802e-06 DUDX -1325.97 -11.3808 -3.23405 PRESSURE: 1504 -4585.4 -131.181 -91.3498 -131.181 -4688.08 36.1359 -91.3498 36.1359 -4228.82 GPRESSURE: 1504 -4581.23 -133.154 -87.881 -133.203 -4687.02 36.4267 -87.084 33.1715 -4238.98 ENERGY: 1504 2530.7758 3594.0764 5611.8280 10.2841 -89450.5151 1855.0015 0.0000 0.0000 0.0000 -75848.5492 0.0000 -75848.5492 -75848.5492 0.0000 -4500.7645 -4502.4094 329585.6008 -4500.7645 -4502.4094 LINE MINIMIZER REDUCING GRADIENT FROM 10116.5 TO 10.1165 PRESSURE: 1505 -4586.65 -132.779 -93.5224 -132.779 -4690.04 34.0248 -93.5224 34.0248 -4233.28 GPRESSURE: 1505 -4581.29 -132.824 -88.2737 -132.509 -4687.76 34.4566 -87.5072 31.7632 -4242.46 ENERGY: 1505 2531.0351 3592.7758 5611.5105 10.4053 -89454.1939 1855.7021 0.0000 0.0000 0.0000 -75852.7652 0.0000 -75852.7652 -75852.7652 0.0000 -4503.3257 -4503.8348 329585.6008 -4503.3257 -4503.8348 PRESSURE: 1506 -4588.83 -134.316 -95.7094 -134.316 -4693.03 31.8611 -95.7094 31.8611 -4238.8 GPRESSURE: 1506 -4581.41 -132.433 -88.672 -131.759 -4688.69 32.4646 -87.9341 30.325 -4246.11 ENERGY: 1506 2532.9775 3592.0267 5611.2340 10.5867 -89457.9399 1856.5579 0.0000 0.0000 0.0000 -75854.5572 0.0000 -75854.5572 -75854.5572 0.0000 -4506.8883 -4505.4006 329585.6008 -4506.8883 -4505.4006 PRESSURE: 1507 -4596.07 -137.415 -100.016 -137.415 -4701.67 27.4061 -100.016 27.4061 -4252.87 GPRESSURE: 1507 -4581.91 -131.708 -89.3857 -130.297 -4690.67 28.4121 -88.6961 27.4061 -4253.86 ENERGY: 1507 2541.9133 3592.1838 5610.8037 11.1283 -89465.5105 1858.7351 0.0000 0.0000 0.0000 -75850.7463 0.0000 -75850.7463 -75850.7463 0.0000 -4516.8721 -4508.8144 329585.6008 -4516.8721 -4508.8144 LINE MINIMIZER BRACKET: DX 0.000543941 0.00108788 DU -1.79206 3.81095 DUDX -5588.69 -1061.01 7994.6 PRESSURE: 1508 -4589.48 -134.701 -96.2334 -134.701 -4693.85 31.3818 -96.2334 31.3818 -4240.22 GPRESSURE: 1508 -4581.45 -132.377 -88.7804 -131.613 -4688.9 32.0277 -88.0479 30.0172 -4246.97 ENERGY: 1508 2533.6702 3591.9316 5611.1756 10.6374 -89458.8123 1856.7791 0.0000 0.0000 0.0000 -75854.6184 0.0000 -75854.6184 -75854.6184 0.0000 -4507.8503 -4505.7766 329585.6008 -4507.8503 -4505.7766 LINE MINIMIZER BRACKET: DX 0.000126449 0.000961433 DU -0.0612164 3.87216 DUDX -1061.01 -8.50754 7994.6 LINE MINIMIZER REDUCING GRADIENT FROM 10942.6 TO 10.9426 PRESSURE: 1509 -4589.12 -132.236 -94.185 -132.236 -4696.89 32.0543 -94.185 32.0543 -4251.44 GPRESSURE: 1509 -4577.09 -129.074 -88.8348 -126.881 -4688.47 33.8391 -87.0025 31.4826 -4248.14 ENERGY: 1509 2534.1019 3591.1480 5610.9783 10.7217 -89463.6758 1857.7670 0.0000 0.0000 0.0000 -75858.9588 0.0000 -75858.9588 -75858.9588 0.0000 -4512.4840 -4504.5654 329585.6008 -4512.4840 -4504.5654 PRESSURE: 1510 -4589.88 -129.861 -92.2903 -129.861 -4700.92 32.6451 -92.2903 32.6451 -4263.63 GPRESSURE: 1510 -4572.96 -125.857 -89.0239 -122.239 -4688.17 35.601 -86.0999 32.8971 -4249.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2536.0886 3590.8907 5610.8126 10.8435 -89468.6249 1858.9076 0.0000 0.0000 0.0000 -75861.0819 0.0000 -75861.0819 -75861.0819 0.0000 -4518.1425 -4503.5218 329585.6008 -4518.1425 -4503.5218 PRESSURE: 1511 -4594.02 -125.275 -88.3973 -125.275 -4711.68 33.7305 -88.3973 33.7305 -4290.83 GPRESSURE: 1511 -4564.66 -119.611 -89.2683 -113.13 -4687.73 39.1167 -84.1407 35.7425 -4252.3 ENERGY: 1511 2544.7327 3591.9540 5610.5751 11.2003 -89478.4767 1861.6476 0.0000 0.0000 0.0000 -75858.3671 0.0000 -75858.3671 -75858.3671 0.0000 -4532.1776 -4501.5622 329585.6008 -4532.1776 -4501.5622 LINE MINIMIZER BRACKET: DX 0.000504172 0.00100834 DU -2.1231 2.71479 DUDX -6428.52 -1911.98 7132.6 PRESSURE: 1512 -4590.42 -128.923 -91.4804 -128.923 -4702.88 32.898 -91.4804 32.898 -4268.93 GPRESSURE: 1512 -4571.21 -124.574 -89.0754 -120.362 -4688.08 36.3498 -85.6972 33.5059 -4249.96 ENERGY: 1512 2537.3708 3590.9384 5610.7530 10.9051 -89470.6620 1859.4262 0.0000 0.0000 0.0000 -75861.2684 0.0000 -75861.2684 -75861.2684 0.0000 -4520.7425 -4503.0852 329585.6008 -4520.7425 -4503.0852 LINE MINIMIZER BRACKET: DX 0.000209361 0.000798982 DU -0.186547 2.90134 DUDX -1911.98 -35.5139 7132.6 PRESSURE: 1513 -4590.68 -128.558 -91.1544 -128.558 -4703.68 33.0003 -91.1544 33.0003 -4271.04 GPRESSURE: 1513 -4570.56 -124.077 -89.079 -119.64 -4688.07 36.6417 -85.5247 33.7451 -4250.21 ENERGY: 1513 2537.9309 3590.9805 5610.7317 10.9303 -89471.4595 1859.6311 0.0000 0.0000 0.0000 -75861.2549 0.0000 -75861.2549 -75861.2549 0.0000 -4521.8003 -4502.9443 329585.6008 -4521.8003 -4502.9443 LINE MINIMIZER BRACKET: DX 0.000209361 7.98982e-05 DU -0.186547 0.0134769 DUDX -1911.98 -35.5139 680.745 PRESSURE: 1514 -4590.45 -128.887 -91.4472 -128.887 -4702.96 32.9086 -91.4472 32.9086 -4269.15 GPRESSURE: 1514 -4571.15 -124.525 -89.0751 -120.29 -4688.09 36.3801 -85.6793 33.5307 -4249.99 ENERGY: 1514 2537.4251 3590.9420 5610.7509 10.9076 -89470.7474 1859.4465 0.0000 0.0000 0.0000 -75861.2754 0.0000 -75861.2754 -75861.2754 0.0000 -4520.8539 -4503.0777 329585.6008 -4520.8539 -4503.0777 LINE MINIMIZER BRACKET: DX 7.98982e-06 7.19083e-05 DU -0.00693355 0.0204104 DUDX -35.5139 36.1139 680.745 PRESSURE: 1515 -4590.45 -128.889 -91.4517 -128.889 -4702.95 32.9057 -91.4517 32.9057 -4269.13 GPRESSURE: 1515 -4571.16 -124.529 -89.0763 -120.296 -4688.09 36.3752 -85.6824 33.5263 -4249.99 ENERGY: 1515 2537.4196 3590.9417 5610.7511 10.9073 -89470.7391 1859.4445 0.0000 0.0000 0.0000 -75861.2749 0.0000 -75861.2749 -75861.2749 0.0000 -4520.8430 -4503.0788 329585.6008 -4520.8430 -4503.0788 LINE MINIMIZER BRACKET: DX 7.98982e-07 7.19083e-05 DU -0.000424592 0.0204104 DUDX 28.9588 36.1139 680.745 PRESSURE: 1516 -4590.45 -128.887 -91.4472 -128.887 -4702.96 32.9086 -91.4472 32.9086 -4269.15 GPRESSURE: 1516 -4571.15 -124.525 -89.0751 -120.29 -4688.09 36.3801 -85.6793 33.5307 -4249.99 ENERGY: 1516 2537.4251 3590.9420 5610.7509 10.9076 -89470.7474 1859.4465 0.0000 0.0000 0.0000 -75861.2753 0.0000 -75861.2753 -75861.2753 0.0000 -4520.8539 -4503.0777 329585.6008 -4520.8539 -4503.0777 LINE MINIMIZER REDUCING GRADIENT FROM 12954.3 TO 12.9543 PRESSURE: 1517 -4588.38 -127.529 -92.6883 -127.529 -4700.25 34.3594 -92.6883 34.3594 -4264.61 GPRESSURE: 1517 -4573.92 -123.319 -92.2237 -119.593 -4688.26 38.3104 -88.3412 34.7891 -4246.97 ENERGY: 1517 2536.6713 3589.7369 5610.5715 10.8361 -89473.9220 1860.3355 0.0000 0.0000 0.0000 -75865.7707 0.0000 -75865.7707 -75865.7707 0.0000 -4517.7468 -4503.0493 329585.6008 -4517.7468 -4503.0493 PRESSURE: 1518 -4587.34 -126.193 -93.9186 -126.193 -4698.62 35.7913 -93.9186 35.7913 -4261.33 GPRESSURE: 1518 -4576.72 -122.141 -95.316 -118.914 -4688.52 40.2667 -90.9615 36.0771 -4244.22 ENERGY: 1518 2537.7445 3589.1704 5610.4202 10.8026 -89477.1234 1861.3929 0.0000 0.0000 0.0000 -75867.5928 0.0000 -75867.5928 -75867.5928 0.0000 -4515.7620 -4503.1523 329585.6008 -4515.7620 -4503.1523 PRESSURE: 1519 -4588.96 -123.7 -96.7213 -123.7 -4698.87 38.6165 -96.7213 38.6165 -4258.27 GPRESSURE: 1519 -4583.05 -119.989 -101.753 -117.749 -4689.5 44.2598 -96.4528 38.7722 -4239.33 ENERGY: 1519 2545.3813 3589.9493 5610.2014 10.8476 -89483.7817 1864.0145 0.0000 0.0000 0.0000 -75863.3875 0.0000 -75863.3875 -75863.3875 0.0000 -4515.3643 -4503.9584 329585.6008 -4515.3643 -4503.9584 LINE MINIMIZER BRACKET: DX 0.000453292 0.000906584 DU -1.82207 4.20524 DUDX -7060.67 -1165.04 10637.1 PRESSURE: 1520 -4587.29 -125.918 -94.1773 -125.918 -4698.46 36.0367 -94.1773 36.0367 -4260.8 GPRESSURE: 1520 -4577.32 -121.899 -95.9455 -118.769 -4688.61 40.6216 -91.4942 36.3003 -4243.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2538.1803 3589.1336 5610.3932 10.8005 -89477.7849 1861.6255 0.0000 0.0000 0.0000 -75867.6519 0.0000 -75867.6519 -75867.6519 0.0000 -4515.5171 -4503.2071 329585.6008 -4515.5171 -4503.2071 LINE MINIMIZER BRACKET: DX 9.09957e-05 0.000815588 DU -0.059094 4.26434 DUDX -1165.04 18.7883 10637.1 PRESSURE: 1521 -4587.29 -125.939 -94.1522 -125.939 -4698.47 36.0057 -94.1522 36.0057 -4260.84 GPRESSURE: 1521 -4577.25 -121.916 -95.8832 -118.776 -4688.6 40.5797 -91.4413 36.2713 -4243.73 ENERGY: 1521 2538.1334 3589.1361 5610.3959 10.8006 -89477.7132 1861.6019 0.0000 0.0000 0.0000 -75867.6452 0.0000 -75867.6452 -75867.6452 0.0000 -4515.5331 -4503.1948 329585.6008 -4515.5331 -4503.1948 LINE MINIMIZER BRACKET: DX 9.09957e-06 0.000815588 DU -0.00661122 4.26434 DUDX -99.6182 18.7883 10637.1 PRESSURE: 1522 -4587.29 -125.919 -94.1764 -125.919 -4698.46 36.0324 -94.1764 36.0324 -4260.8 GPRESSURE: 1522 -4577.31 -121.9 -95.941 -118.769 -4688.61 40.6161 -91.4903 36.2962 -4243.69 ENERGY: 1522 2538.1756 3589.1338 5610.3935 10.8005 -89477.7776 1861.6231 0.0000 0.0000 0.0000 -75867.6511 0.0000 -75867.6511 -75867.6511 0.0000 -4515.5186 -4503.2057 329585.6008 -4515.5186 -4503.2057 LINE MINIMIZER BRACKET: DX 9.09957e-07 0.000815588 DU -0.000728758 4.26434 DUDX 6.94882 18.7883 10637.1 PRESSURE: 1523 -4587.29 -125.918 -94.1773 -125.918 -4698.46 36.0367 -94.1773 36.0367 -4260.8 GPRESSURE: 1523 -4577.32 -121.899 -95.9455 -118.769 -4688.61 40.6216 -91.4942 36.3003 -4243.69 ENERGY: 1523 2538.1803 3589.1336 5610.3932 10.8005 -89477.7849 1861.6255 0.0000 0.0000 0.0000 -75867.6519 0.0000 -75867.6519 -75867.6519 0.0000 -4515.5171 -4503.2071 329585.6008 -4515.5171 -4503.2071 LINE MINIMIZER REDUCING GRADIENT FROM 12035 TO 12.035 PRESSURE: 1524 -4576.34 -122.485 -88.922 -122.485 -4692.19 38.0227 -88.922 38.0227 -4262.4 GPRESSURE: 1524 -4575.65 -118.536 -89.559 -117.775 -4688.36 40.6982 -86.1917 36.8954 -4253.55 ENERGY: 1524 2535.5065 3588.3967 5610.2862 10.6825 -89479.6918 1862.7707 0.0000 0.0000 0.0000 -75872.0492 0.0000 -75872.0492 -75872.0492 0.0000 -4510.3073 -4505.8547 329585.6008 -4510.3073 -4505.8547 PRESSURE: 1525 -4566.46 -119.036 -83.6888 -119.036 -4686.78 39.974 -83.6888 39.974 -4264.97 GPRESSURE: 1525 -4574.13 -115.152 -83.1646 -116.761 -4688.03 40.7812 -80.8865 37.496 -4263.48 ENERGY: 1525 2534.4936 3588.2562 5610.2150 10.6277 -89481.5551 1864.0579 0.0000 0.0000 0.0000 -75873.9047 0.0000 -75873.9047 -75873.9047 0.0000 -4506.0683 -4508.5453 329585.6008 -4506.0683 -4508.5453 PRESSURE: 1526 -4549.94 -112.183 -73.1525 -112.183 -4678.95 43.6368 -73.1525 43.6368 -4273.56 GPRESSURE: 1526 -4571.51 -108.422 -70.2164 -114.753 -4687.52 40.798 -70.1166 38.5629 -4284.1 ENERGY: 1526 2537.4563 3589.7642 5610.1806 10.7061 -89485.4180 1867.0607 0.0000 0.0000 0.0000 -75870.2502 0.0000 -75870.2502 -75870.2502 0.0000 -4500.8146 -4514.3764 329585.6008 -4500.8146 -4514.3764 LINE MINIMIZER BRACKET: DX 0.000462863 0.000925726 DU -1.85549 3.65455 DUDX -6696.77 -1354.68 9342.36 PRESSURE: 1527 -4564.06 -118.149 -82.3142 -118.149 -4685.54 40.4458 -82.3142 40.4458 -4265.81 GPRESSURE: 1527 -4573.72 -114.282 -81.4888 -116.495 -4687.93 40.7782 -79.4896 37.6261 -4266.06 ENERGY: 1527 2534.5014 3588.3159 5610.2026 10.6238 -89482.0190 1864.4096 0.0000 0.0000 0.0000 -75873.9657 0.0000 -75873.9657 -75873.9657 0.0000 -4505.1349 -4509.2353 329585.6008 -4505.1349 -4509.2353 LINE MINIMIZER BRACKET: DX 0.000118253 0.000807473 DU -0.060956 3.7155 DUDX -1354.68 10.6523 9342.36 LINE MINIMIZER REDUCING GRADIENT FROM 9722.92 TO 9.72292 PRESSURE: 1528 -4567.41 -119.649 -86.1681 -119.649 -4684.59 40.8086 -86.1681 40.8086 -4265.77 GPRESSURE: 1528 -4573.98 -115.669 -86.1079 -118.48 -4685.05 40.8695 -84.6275 37.8632 -4264.38 ENERGY: 1528 2532.9091 3588.9444 5610.1535 10.6007 -89485.6592 1865.0821 0.0000 0.0000 0.0000 -75877.9693 0.0000 -75877.9693 -75877.9693 0.0000 -4505.9208 -4507.8017 329585.6008 -4505.9208 -4507.8017 PRESSURE: 1529 -4571.46 -121.161 -89.9683 -121.161 -4684.41 41.1586 -89.9683 41.1586 -4266.34 GPRESSURE: 1529 -4574.23 -117.064 -90.6642 -120.47 -4682.19 40.9893 -89.7097 38.1267 -4262.61 ENERGY: 1529 2532.5492 3590.0345 5610.1264 10.6010 -89489.2287 1865.8569 0.0000 0.0000 0.0000 -75880.0607 0.0000 -75880.0607 -75880.0607 0.0000 -4507.4011 -4506.3399 329585.6008 -4507.4011 -4506.3399 PRESSURE: 1530 -4582.06 -124.184 -97.5914 -124.184 -4686.67 41.7096 -97.5914 41.7096 -4269.9 GPRESSURE: 1530 -4575.04 -119.837 -99.7815 -124.429 -4676.85 41.1893 -99.8817 38.6276 -4259.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2535.5255 3593.5996 5610.1383 10.6724 -89496.5251 1867.7153 0.0000 0.0000 0.0000 -75878.8741 0.0000 -75878.8741 -75878.8741 0.0000 -4512.8763 -4503.7655 329585.6008 -4512.8763 -4503.7655 LINE MINIMIZER BRACKET: DX 0.000497839 0.000995678 DU -2.0914 1.18664 DUDX -6065.56 -2406.96 4914.73 PRESSURE: 1531 -4574.59 -122.183 -92.5177 -122.183 -4684.83 41.3369 -92.5177 41.3369 -4267.15 GPRESSURE: 1531 -4574.41 -118.003 -93.7152 -121.812 -4680.4 41.0321 -93.1124 38.268 -4261.47 ENERGY: 1531 2532.9960 3591.0212 5610.1205 10.6144 -89491.6423 1866.4324 0.0000 0.0000 0.0000 -75880.4578 0.0000 -75880.4578 -75880.4578 0.0000 -4508.8556 -4505.4250 329585.6008 -4508.8556 -4505.4250 LINE MINIMIZER BRACKET: DX 0.000332971 0.000662707 DU -0.397082 1.58372 DUDX -2406.96 40.5827 4914.73 PRESSURE: 1532 -4574.25 -122.072 -92.2622 -122.072 -4684.76 41.303 -92.2622 41.303 -4267.07 GPRESSURE: 1532 -4574.38 -117.902 -93.4096 -121.669 -4680.57 41.0114 -92.7709 38.2352 -4261.6 ENERGY: 1532 2532.9265 3590.9132 5610.1207 10.6126 -89491.4004 1866.3728 0.0000 0.0000 0.0000 -75880.4546 0.0000 -75880.4546 -75880.4546 0.0000 -4508.6938 -4505.5143 329585.6008 -4508.6938 -4505.5143 LINE MINIMIZER BRACKET: DX 3.32971e-05 0.000662707 DU -0.00323164 1.58372 DUDX -204.234 40.5827 4914.73 PRESSURE: 1533 -4574.55 -122.169 -92.4824 -122.169 -4684.81 41.3348 -92.4824 41.3348 -4267.13 GPRESSURE: 1533 -4574.41 -117.991 -93.6725 -121.793 -4680.42 41.0319 -93.064 38.2654 -4261.48 ENERGY: 1533 2532.9854 3591.0051 5610.1205 10.6141 -89491.6072 1866.4236 0.0000 0.0000 0.0000 -75880.4584 0.0000 -75880.4584 -75880.4584 0.0000 -4508.8322 -4505.4388 329585.6008 -4508.8322 -4505.4388 LINE MINIMIZER BRACKET: DX 2.83882e-05 4.90886e-06 DU -0.00383534 0.000603705 DUDX -204.234 4.5062 40.5827 LINE MINIMIZER REDUCING GRADIENT FROM 11221.1 TO 11.2211 PRESSURE: 1534 -4580.79 -119.137 -88.6823 -119.137 -4685.03 40.4494 -88.6823 40.4494 -4254.4 GPRESSURE: 1534 -4575.73 -114.644 -90.7228 -118.735 -4678.21 40.5553 -90.1997 37.8516 -4248.06 ENERGY: 1534 2533.2931 3592.0588 5609.9999 10.5907 -89497.2896 1866.7788 0.0000 0.0000 0.0000 -75884.5684 0.0000 -75884.5684 -75884.5684 0.0000 -4506.7419 -4500.6672 329585.6008 -4506.7419 -4500.6672 PRESSURE: 1535 -4587.74 -116.086 -84.9923 -116.086 -4686.01 39.4798 -84.9923 39.4798 -4242.53 GPRESSURE: 1535 -4577.02 -111.268 -87.8772 -115.65 -4676 40.0196 -87.4277 37.3807 -4234.74 ENERGY: 1535 2534.9434 3593.5627 5609.9014 10.5974 -89502.9184 1867.2413 0.0000 0.0000 0.0000 -75886.6720 0.0000 -75886.6720 -75886.6720 0.0000 -4505.4256 -4495.9194 329585.6008 -4505.4256 -4495.9194 PRESSURE: 1536 -4604.13 -109.819 -77.6829 -109.819 -4690.56 37.625 -77.6829 37.625 -4221.4 GPRESSURE: 1536 -4579.87 -104.316 -82.2342 -109.269 -4671.87 39.0734 -81.913 36.5865 -4208.48 ENERGY: 1536 2542.2729 3597.9206 5609.7710 10.7012 -89514.2286 1868.4916 0.0000 0.0000 0.0000 -75885.0713 0.0000 -75885.0713 -75885.0713 0.0000 -4505.3644 -4486.7388 329585.6008 -4505.3644 -4486.7388 LINE MINIMIZER BRACKET: DX 0.000447278 0.000894556 DU -2.10362 1.60077 DUDX -6914.38 -2606.26 6015.73 PRESSURE: 1537 -4592.21 -114.229 -82.8072 -114.229 -4687.02 38.9733 -82.8072 38.9733 -4235.84 GPRESSURE: 1537 -4577.77 -109.213 -86.1929 -113.763 -4674.75 39.7745 -85.7798 37.1802 -4226.85 ENERGY: 1537 2536.5560 3594.6669 5609.8535 10.6157 -89506.2404 1867.5666 0.0000 0.0000 0.0000 -75886.9817 0.0000 -75886.9817 -75886.9817 0.0000 -4505.0225 -4493.1237 329585.6008 -4505.0225 -4493.1237 LINE MINIMIZER BRACKET: DX 0.000265195 0.000629361 DU -0.309654 1.91042 DUDX -2606.26 -51.4024 6015.73 PRESSURE: 1538 -4593.32 -113.808 -82.2964 -113.808 -4687.28 38.8361 -82.2964 38.8361 -4234.31 GPRESSURE: 1538 -4577.97 -108.744 -85.7988 -113.335 -4674.45 39.701 -85.3965 37.1173 -4224.98 ENERGY: 1538 2537.0081 3594.9522 5609.8433 10.6215 -89507.0286 1867.6494 0.0000 0.0000 0.0000 -75886.9541 0.0000 -75886.9541 -75886.9541 0.0000 -4504.9696 -4492.4648 329585.6008 -4504.9696 -4492.4648 LINE MINIMIZER BRACKET: DX 0.000265195 6.29361e-05 DU -0.309654 0.0276213 DUDX -2606.26 -51.4024 555.078 PRESSURE: 1539 -4592.31 -114.186 -82.7552 -114.186 -4687.04 38.9621 -82.7552 38.9621 -4235.69 GPRESSURE: 1539 -4577.79 -109.165 -86.1526 -113.72 -4674.72 39.7698 -85.7405 37.1765 -4226.66 ENERGY: 1539 2536.6000 3594.6950 5609.8525 10.6162 -89506.3169 1867.5748 0.0000 0.0000 0.0000 -75886.9783 0.0000 -75886.9783 -75886.9783 0.0000 -4505.0137 -4493.0550 329585.6008 -4505.0137 -4493.0550 LINE MINIMIZER BRACKET: DX 0.000265195 6.29361e-06 DU -0.309654 0.00336357 DUDX -2606.26 -51.4024 9.27362 LINE MINIMIZER REDUCING GRADIENT FROM 13217.6 TO 13.2176 PRESSURE: 1540 -4588.08 -114.181 -86.4146 -114.181 -4683.7 40.1031 -86.4146 40.1031 -4237.79 GPRESSURE: 1540 -4575.72 -109.4 -88.925 -113.87 -4675.49 40.0673 -88.971 37.922 -4231.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2535.2876 3595.1435 5609.6313 10.6690 -89510.2628 1868.3514 0.0000 0.0000 0.0000 -75891.1800 0.0000 -75891.1800 -75891.1800 0.0000 -4503.1876 -4494.3551 329585.6008 -4503.1876 -4494.3551 PRESSURE: 1541 -4584.92 -114.157 -90.0394 -114.157 -4681.53 41.2008 -90.0394 41.2008 -4240.88 GPRESSURE: 1541 -4573.86 -109.606 -91.6515 -113.996 -4676.54 40.3451 -92.1547 38.6555 -4237.18 ENERGY: 1541 2535.4681 3596.1746 5609.4444 10.7773 -89514.2879 1869.2483 0.0000 0.0000 0.0000 -75893.1752 0.0000 -75893.1752 -75893.1752 0.0000 -4502.4452 -4495.8568 329585.6008 -4502.4452 -4495.8568 PRESSURE: 1542 -4581.45 -114.082 -97.3728 -114.082 -4680.39 43.496 -97.3728 43.496 -4250.19 GPRESSURE: 1542 -4570.34 -109.97 -97.1584 -114.196 -4679.11 41.0811 -98.5699 40.311 -4248.31 ENERGY: 1542 2540.3097 3599.9889 5609.1741 11.1627 -89522.4068 1871.4093 0.0000 0.0000 0.0000 -75890.3621 0.0000 -75890.3621 -75890.3621 0.0000 -4504.0074 -4499.2558 329585.6008 -4504.0074 -4499.2558 LINE MINIMIZER BRACKET: DX 0.000406836 0.000813672 DU -1.9952 2.81315 DUDX -7670.93 -2116.43 9022.07 PRESSURE: 1543 -4583.97 -114.118 -91.4115 -114.118 -4681.02 41.6435 -91.4115 41.6435 -4242.3 GPRESSURE: 1543 -4573.17 -109.654 -92.6813 -114.01 -4677 40.486 -93.3532 38.9664 -4239.22 ENERGY: 1543 2535.9277 3596.7190 5609.3824 10.8331 -89515.8222 1869.6208 0.0000 0.0000 0.0000 -75893.3392 0.0000 -75893.3392 -75893.3392 0.0000 -4502.4294 -4496.4629 329585.6008 -4502.4294 -4496.4629 LINE MINIMIZER BRACKET: DX 0.000154481 0.000659191 DU -0.163993 2.97714 DUDX -2116.43 -4.92525 9022.07 LINE MINIMIZER REDUCING GRADIENT FROM 10025.3 TO 10.0253 PRESSURE: 1544 -4576.59 -112.858 -91.7156 -112.858 -4672.16 40.6954 -91.7156 40.6954 -4229.7 GPRESSURE: 1544 -4572.84 -108.463 -92.5584 -113.537 -4675.34 39.3821 -93.5132 38.1637 -4234.29 ENERGY: 1544 2533.3558 3596.0878 5609.1035 10.7903 -89516.6460 1870.0761 0.0000 0.0000 0.0000 -75897.2326 0.0000 -75897.2326 -75897.2326 0.0000 -4492.8167 -4494.1567 329585.6008 -4492.8167 -4494.1567 PRESSURE: 1545 -4569.92 -111.658 -92.1347 -111.658 -4664.09 39.7255 -92.1347 39.7255 -4217.79 GPRESSURE: 1545 -4572.57 -107.325 -92.518 -113.117 -4673.76 38.2809 -93.7643 37.3693 -4229.36 ENERGY: 1545 2531.6946 3595.8575 5608.8457 10.7692 -89517.4680 1870.6175 0.0000 0.0000 0.0000 -75899.6833 0.0000 -75899.6833 -75899.6833 0.0000 -4483.9323 -4491.8967 329585.6008 -4483.9323 -4491.8967 PRESSURE: 1546 -4558.7 -109.155 -92.876 -109.155 -4650.3 37.5475 -92.876 37.5475 -4196.12 GPRESSURE: 1546 -4572.18 -104.915 -92.2589 -112.125 -4670.84 35.9307 -94.1079 35.6195 -4219.62 ENERGY: 1546 2531.1011 3596.6001 5608.3949 10.7924 -89519.1303 1871.9632 0.0000 0.0000 0.0000 -75900.2787 0.0000 -75900.2787 -75900.2787 0.0000 -4468.3723 -4487.5473 329585.6008 -4468.3723 -4487.5473 PRESSURE: 1547 -4545.03 -104.245 -94.6653 -104.245 -4631.96 32.4913 -94.6653 32.4913 -4162.22 GPRESSURE: 1547 -4572.3 -100.112 -91.7336 -110.125 -4665.87 30.8702 -94.8517 31.7443 -4201.4 ENERGY: 1547 2540.8162 3602.9021 5607.7598 11.0993 -89522.8256 1875.7386 0.0000 0.0000 0.0000 -75884.5096 0.0000 -75884.5096 -75884.5096 0.0000 -4446.4033 -4479.8563 329585.6008 -4446.4033 -4479.8563 LINE MINIMIZER BRACKET: DX 0.000917542 0.00183508 DU -0.595315 15.7691 DUDX -3822.65 2385.07 14837.3 PRESSURE: 1548 -4562.73 -110.096 -92.568 -110.096 -4655.37 38.4363 -92.568 38.4363 -4204.29 GPRESSURE: 1548 -4572.27 -105.825 -92.3584 -112.476 -4671.97 36.8734 -93.9649 36.3265 -4223.43 ENERGY: 1548 2530.9006 3596.1168 5608.5617 10.7729 -89518.4677 1871.3921 0.0000 0.0000 0.0000 -75900.7236 0.0000 -75900.7236 -75900.7236 0.0000 -4474.1303 -4489.2221 329585.6008 -4474.1303 -4489.2221 LINE MINIMIZER BRACKET: DX 0.000556882 0.00036066 DU -1.04025 0.444932 DUDX -3822.65 -55.892 2385.07 PRESSURE: 1549 -4562.3 -109.999 -92.5998 -109.999 -4654.85 38.3501 -92.5998 38.3501 -4203.45 GPRESSURE: 1549 -4572.25 -105.731 -92.3508 -112.438 -4671.86 36.7803 -93.9807 36.2577 -4223.05 ENERGY: 1549 2530.8954 3596.1540 5608.5444 10.7742 -89518.5338 1871.4467 0.0000 0.0000 0.0000 -75900.7190 0.0000 -75900.7190 -75900.7190 0.0000 -4473.5341 -4489.0534 329585.6008 -4473.5341 -4489.0534 LINE MINIMIZER BRACKET: DX 0.000556882 3.6066e-05 DU -1.04025 0.0045571 DUDX -3822.65 -55.892 188.072 PRESSURE: 1550 -4562.66 -110.081 -92.5751 -110.081 -4655.29 38.426 -92.5751 38.426 -4204.16 GPRESSURE: 1550 -4572.26 -105.811 -92.3594 -112.47 -4671.95 36.8623 -93.9702 36.3189 -4223.37 TIMING: 1550 CPU: 16.0674, 0.00997298/step Wall: 16.0674, 0.00997298/step, 0.00678717 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 2530.8995 3596.1223 5608.5591 10.7731 -89518.4751 1871.4004 0.0000 0.0000 0.0000 -75900.7208 0.0000 -75900.7208 -75900.7208 0.0000 -4474.0354 -4489.1931 329585.6008 -4474.0354 -4489.1931 LINE MINIMIZER BRACKET: DX 0.000556882 5.53043e-06 DU -1.04025 0.00283632 DUDX -3822.65 -55.892 -18.4985 PRESSURE: 1551 -4562.73 -110.096 -92.568 -110.096 -4655.37 38.4363 -92.568 38.4363 -4204.29 GPRESSURE: 1551 -4572.27 -105.825 -92.3584 -112.476 -4671.97 36.8734 -93.9649 36.3265 -4223.43 ENERGY: 1551 2530.9006 3596.1168 5608.5617 10.7729 -89518.4677 1871.3921 0.0000 0.0000 0.0000 -75900.7236 0.0000 -75900.7236 -75900.7236 0.0000 -4474.1303 -4489.2221 329585.6008 -4474.1303 -4489.2221 LINE MINIMIZER REDUCING GRADIENT FROM 11089.7 TO 11.0897 PRESSURE: 1552 -4565.75 -106.534 -93.073 -106.534 -4659.45 40.3665 -93.073 40.3665 -4204.76 GPRESSURE: 1552 -4569.73 -102.094 -92.802 -109.286 -4670.18 41.4578 -94.4819 40.8019 -4217.17 ENERGY: 1552 2532.1772 3594.6419 5608.2258 10.6305 -89526.5445 1873.6210 0.0000 0.0000 0.0000 -75907.2482 0.0000 -75907.2482 -75907.2482 0.0000 -4476.6511 -4485.6922 329585.6008 -4476.6511 -4485.6922 PRESSURE: 1553 -4571.8 -102.898 -93.6311 -102.898 -4666.87 42.1265 -93.6311 42.1265 -4208.32 GPRESSURE: 1553 -4567.38 -98.3488 -93.2607 -106.075 -4668.92 45.975 -95.0161 45.2139 -4211.14 ENERGY: 1553 2537.1749 3594.5958 5607.9967 10.6062 -89534.7462 1876.2220 0.0000 0.0000 0.0000 -75908.1505 0.0000 -75908.1505 -75908.1505 0.0000 -4482.3295 -4482.4785 329585.6008 -4482.3295 -4482.4785 PRESSURE: 1554 -4593.06 -95.0986 -94.6398 -95.0986 -4690.82 45.5319 -94.6398 45.5319 -4224.83 GPRESSURE: 1554 -4563.34 -90.4981 -93.9531 -99.2907 -4667.03 55.2066 -95.9182 54.1991 -4199.84 ENERGY: 1554 2558.3486 3598.7992 5607.8648 10.9097 -89551.3515 1882.5905 0.0000 0.0000 0.0000 -75892.8387 0.0000 -75892.8387 -75892.8387 0.0000 -4502.9060 -4476.7365 329585.6008 -4502.9060 -4476.7365 LINE MINIMIZER BRACKET: DX 0.000845376 0.00169075 DU -0.902336 15.3119 DUDX -4399.24 2307.73 15799.8 PRESSURE: 1555 -4569.45 -104.123 -93.4066 -104.123 -4664.05 41.5357 -93.4066 41.5357 -4206.75 GPRESSURE: 1555 -4568.22 -99.6044 -93.074 -107.147 -4669.38 44.4306 -94.8046 43.7069 -4213.17 ENERGY: 1555 2535.0476 3594.4507 5608.0629 10.6012 -89531.9716 1875.2902 0.0000 0.0000 0.0000 -75908.5189 0.0000 -75908.5189 -75908.5189 0.0000 -4480.0846 -4483.5920 329585.6008 -4480.0846 -4483.5920 LINE MINIMIZER BRACKET: DX 0.000556363 0.000289013 DU -1.27077 0.368431 DUDX -4399.24 12.6718 2307.73 PRESSURE: 1556 -4568.99 -104.38 -93.3847 -104.38 -4663.53 41.4449 -93.3847 41.4449 -4206.49 GPRESSURE: 1556 -4568.34 -99.866 -93.0592 -107.377 -4669.46 44.1574 -94.7853 43.4415 -4213.57 ENERGY: 1556 2534.6880 3594.4419 5608.0771 10.6019 -89531.4189 1875.1160 0.0000 0.0000 0.0000 -75908.4940 0.0000 -75908.4940 -75908.4940 0.0000 -4479.6709 -4483.7869 329585.6008 -4479.6709 -4483.7869 LINE MINIMIZER BRACKET: DX 5.56363e-05 0.000289013 DU -0.0249649 0.368431 DUDX -428.804 12.6718 2307.73 PRESSURE: 1557 -4569.4 -104.145 -93.4014 -104.145 -4664.01 41.5307 -93.4014 41.5307 -4206.73 GPRESSURE: 1557 -4568.23 -99.6272 -93.0692 -107.166 -4669.4 44.4072 -94.7994 43.6846 -4213.21 ENERGY: 1557 2535.0109 3594.4495 5608.0643 10.6013 -89531.9200 1875.2727 0.0000 0.0000 0.0000 -75908.5212 0.0000 -75908.5212 -75908.5212 0.0000 -4480.0469 -4483.6158 329585.6008 -4480.0469 -4483.6158 LINE MINIMIZER BRACKET: DX 5.00727e-05 5.56363e-06 DU -0.0272395 0.00227455 DUDX -428.804 -31.5166 12.6718 PRESSURE: 1558 -4569.41 -104.143 -93.4037 -104.143 -4664.01 41.5316 -93.4037 41.5316 -4206.73 GPRESSURE: 1558 -4568.23 -99.625 -93.0717 -107.165 -4669.4 44.4099 -94.8017 43.6873 -4213.21 ENERGY: 1558 2535.0146 3594.4496 5608.0642 10.6013 -89531.9265 1875.2745 0.0000 0.0000 0.0000 -75908.5223 0.0000 -75908.5223 -75908.5223 0.0000 -4480.0523 -4483.6151 329585.6008 -4480.0523 -4483.6151 LINE MINIMIZER BRACKET: DX 5.56363e-07 5.00727e-06 DU -0.00111251 0.00338706 DUDX -31.5166 -27.1029 12.6718 PRESSURE: 1559 -4569.41 -104.143 -93.403 -104.143 -4664.02 41.532 -93.403 41.532 -4206.74 GPRESSURE: 1559 -4568.23 -99.6251 -93.0709 -107.165 -4669.4 44.4119 -94.8012 43.6893 -4213.21 ENERGY: 1559 2535.0179 3594.4497 5608.0641 10.6013 -89531.9306 1875.2761 0.0000 0.0000 0.0000 -75908.5216 0.0000 -75908.5216 -75908.5216 0.0000 -4480.0550 -4483.6122 329585.6008 -4480.0550 -4483.6122 LINE MINIMIZER BRACKET: DX 5.56363e-07 5.00727e-07 DU -0.00111251 0.000744703 DUDX -31.5166 -27.1029 -23.1194 PRESSURE: 1560 -4569.41 -104.143 -93.4037 -104.143 -4664.01 41.5316 -93.4037 41.5316 -4206.73 GPRESSURE: 1560 -4568.23 -99.625 -93.0717 -107.165 -4669.4 44.4098 -94.8017 43.6873 -4213.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2535.0146 3594.4496 5608.0642 10.6013 -89531.9265 1875.2745 0.0000 0.0000 0.0000 -75908.5223 0.0000 -75908.5223 -75908.5223 0.0000 -4480.0523 -4483.6151 329585.6008 -4480.0523 -4483.6151 LINE MINIMIZER REDUCING GRADIENT FROM 12137.8 TO 12.1378 PRESSURE: 1561 -4586.13 -107.881 -93.1641 -107.881 -4683.72 41.8855 -93.1641 41.8855 -4243.78 GPRESSURE: 1561 -4577.25 -103.548 -88.5293 -109.359 -4677.77 44.5885 -91.2014 44.7492 -4232.87 ENERGY: 1561 2538.0990 3593.5254 5607.7327 10.6791 -89542.5783 1878.1526 0.0000 0.0000 0.0000 -75914.3895 0.0000 -75914.3895 -75914.3895 0.0000 -4504.5408 -4495.9666 329585.6008 -4504.5408 -4495.9666 PRESSURE: 1562 -4606.36 -111.568 -92.843 -111.568 -4706.85 42.2055 -92.843 42.2055 -4284.37 GPRESSURE: 1562 -4586.75 -107.439 -83.8276 -111.53 -4686.5 44.7571 -87.4676 45.7956 -4253.01 ENERGY: 1562 2546.6735 3594.1429 5607.4758 10.8601 -89553.3097 1881.4275 0.0000 0.0000 0.0000 -75912.7300 0.0000 -75912.7300 -75912.7300 0.0000 -4532.5283 -4508.7557 329585.6008 -4532.5283 -4508.7557 LINE MINIMIZER BRACKET: DX 0.000794804 0.000794804 DU -5.86713 1.65952 DUDX -12137.8 -2721.75 6734.59 PRESSURE: 1563 -4591.46 -108.918 -93.098 -108.918 -4689.87 41.9483 -93.098 41.9483 -4254.85 GPRESSURE: 1563 -4579.86 -104.642 -87.2329 -109.962 -4680.16 44.6064 -90.1715 45.0172 -4238.47 ENERGY: 1563 2539.9671 3593.5437 5607.6525 10.7200 -89545.5692 1879.0382 0.0000 0.0000 0.0000 -75914.6475 0.0000 -75914.6475 -75914.6475 0.0000 -4512.0615 -4499.4951 329585.6008 -4512.0615 -4499.4951 LINE MINIMIZER BRACKET: DX 0.000224885 0.000569919 DU -0.258055 1.91757 DUDX -2721.75 -50.4831 6734.59 PRESSURE: 1564 -4592.88 -109.19 -93.0761 -109.19 -4691.49 41.9753 -93.0761 41.9753 -4257.71 GPRESSURE: 1564 -4580.55 -104.929 -86.8974 -110.123 -4680.78 44.6217 -89.9069 45.0961 -4239.9 ENERGY: 1564 2540.5105 3593.5680 5607.6332 10.7317 -89546.3407 1879.2677 0.0000 0.0000 0.0000 -75914.6297 0.0000 -75914.6297 -75914.6297 0.0000 -4514.0265 -4500.4107 329585.6008 -4514.0265 -4500.4107 LINE MINIMIZER BRACKET: DX 0.000224885 5.69919e-05 DU -0.258055 0.0178412 DUDX -2721.75 -50.4831 627.059 PRESSURE: 1565 -4591.59 -108.938 -93.0968 -108.938 -4690.02 41.9556 -93.0968 41.9556 -4255.13 GPRESSURE: 1565 -4579.91 -104.664 -87.2005 -109.972 -4680.21 44.6125 -90.1464 45.0299 -4238.6 ENERGY: 1565 2540.0202 3593.5458 5607.6506 10.7212 -89545.6363 1879.0611 0.0000 0.0000 0.0000 -75914.6375 0.0000 -75914.6375 -75914.6375 0.0000 -4512.2454 -4499.5753 329585.6008 -4512.2454 -4499.5753 LINE MINIMIZER BRACKET: DX 0.000224885 5.69919e-06 DU -0.258055 0.0100174 DUDX -2721.75 -50.4831 17.2312 PRESSURE: 1566 -4591.48 -108.919 -93.0974 -108.919 -4689.89 41.9494 -93.0974 41.9494 -4254.88 GPRESSURE: 1566 -4579.86 -104.643 -87.2294 -109.962 -4680.17 44.6074 -90.1685 45.019 -4238.49 ENERGY: 1566 2539.9724 3593.5439 5607.6524 10.7201 -89545.5776 1879.0405 0.0000 0.0000 0.0000 -75914.6482 0.0000 -75914.6482 -75914.6482 0.0000 -4512.0818 -4499.5052 329585.6008 -4512.0818 -4499.5052 LINE MINIMIZER BRACKET: DX 5.69919e-07 5.12928e-06 DU -0.000726345 0.0107437 DUDX -50.4831 -43.7116 17.2312 PRESSURE: 1567 -4591.49 -108.92 -93.097 -108.92 -4689.89 41.953 -93.097 41.953 -4254.91 GPRESSURE: 1567 -4579.87 -104.644 -87.2262 -109.962 -4680.16 44.611 -90.166 45.0231 -4238.5 ENERGY: 1567 2539.9772 3593.5441 5607.6522 10.7202 -89545.5820 1879.0426 0.0000 0.0000 0.0000 -75914.6457 0.0000 -75914.6457 -75914.6457 0.0000 -4512.0964 -4499.5105 329585.6008 -4512.0964 -4499.5105 LINE MINIMIZER BRACKET: DX 5.69919e-07 5.12928e-07 DU -0.000726345 0.00251463 DUDX -50.4831 -43.7116 -37.636 PRESSURE: 1568 -4591.48 -108.919 -93.0974 -108.919 -4689.89 41.9494 -93.0974 41.9494 -4254.88 GPRESSURE: 1568 -4579.86 -104.643 -87.2294 -109.962 -4680.17 44.6074 -90.1685 45.019 -4238.49 ENERGY: 1568 2539.9724 3593.5439 5607.6524 10.7201 -89545.5776 1879.0405 0.0000 0.0000 0.0000 -75914.6482 0.0000 -75914.6482 -75914.6482 0.0000 -4512.0818 -4499.5052 329585.6008 -4512.0818 -4499.5052 LINE MINIMIZER REDUCING GRADIENT FROM 12660.6 TO 12.6606 PRESSURE: 1569 -4590.88 -109.091 -96.8678 -109.091 -4685 40.5619 -96.8678 40.5619 -4253.92 GPRESSURE: 1569 -4580.58 -106.141 -90.3894 -110.674 -4675.48 42.2741 -94.082 43.2581 -4236.63 ENERGY: 1569 2539.6115 3592.0233 5607.4519 10.6989 -89548.3478 1879.9563 0.0000 0.0000 0.0000 -75918.6059 0.0000 -75918.6059 -75918.6059 0.0000 -4509.9330 -4497.5654 329585.6008 -4509.9330 -4497.5654 PRESSURE: 1570 -4591.12 -109.262 -100.629 -109.262 -4681.1 39.1294 -100.629 39.1294 -4253.92 GPRESSURE: 1570 -4581.35 -107.651 -93.5146 -111.405 -4671.02 39.918 -97.9519 41.4712 -4234.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2540.4933 3590.9403 5607.2702 10.7040 -89551.1709 1880.9680 0.0000 0.0000 0.0000 -75920.7951 0.0000 -75920.7951 -75920.7951 0.0000 -4508.7138 -4495.7730 329585.6008 -4508.7138 -4495.7730 PRESSURE: 1571 -4594.35 -109.679 -108.374 -109.679 -4676.07 36.0956 -108.374 36.0956 -4256.46 GPRESSURE: 1571 -4583.3 -110.797 -99.8987 -112.983 -4662.53 35.1034 -105.835 37.8 -4231.72 ENERGY: 1571 2545.9921 3590.0850 5606.9622 10.7925 -89556.8950 1883.2887 0.0000 0.0000 0.0000 -75919.7746 0.0000 -75919.7746 -75919.7746 0.0000 -4508.9602 -4492.5161 329585.6008 -4508.9602 -4492.5161 LINE MINIMIZER BRACKET: DX 0.000383806 0.000767612 DU -2.18922 1.02056 DUDX -7994.71 -3321.69 6051.78 PRESSURE: 1572 -4591.88 -109.443 -103.37 -109.443 -4678.87 38.0642 -103.37 38.0642 -4254.44 GPRESSURE: 1572 -4582.01 -108.8 -95.7822 -111.993 -4667.91 38.2086 -100.753 40.1706 -4233.77 ENERGY: 1572 2541.8846 3590.4344 5607.1518 10.7236 -89553.2059 1881.7506 0.0000 0.0000 0.0000 -75921.2610 0.0000 -75921.2610 -75921.2610 0.0000 -4508.3949 -4494.5645 329585.6008 -4508.3949 -4494.5645 LINE MINIMIZER BRACKET: DX 0.000274097 0.000493515 DU -0.465825 1.48638 DUDX -3321.69 20.6944 6051.78 PRESSURE: 1573 -4591.77 -109.439 -103.093 -109.439 -4679.08 38.1842 -103.093 38.1842 -4254.39 GPRESSURE: 1573 -4581.94 -108.698 -95.5543 -111.948 -4668.23 38.3915 -100.472 40.3144 -4233.9 ENERGY: 1573 2541.7169 3590.4749 5607.1632 10.7211 -89553.0079 1881.6700 0.0000 0.0000 0.0000 -75921.2618 0.0000 -75921.2618 -75921.2618 0.0000 -4508.4134 -4494.6899 329585.6008 -4508.4134 -4494.6899 LINE MINIMIZER BRACKET: DX 0.000246687 2.74097e-05 DU -0.466633 0.000807498 DUDX -3321.69 -313.784 20.6944 PRESSURE: 1574 -4591.82 -109.429 -103.222 -109.429 -4678.98 38.1181 -103.222 38.1181 -4254.4 GPRESSURE: 1574 -4581.98 -108.732 -95.6603 -111.956 -4668.08 38.2964 -100.602 40.2377 -4233.83 ENERGY: 1574 2541.7928 3590.4561 5607.1579 10.7222 -89553.0949 1881.7068 0.0000 0.0000 0.0000 -75921.2591 0.0000 -75921.2591 -75921.2591 0.0000 -4508.4003 -4494.6283 329585.6008 -4508.4003 -4494.6283 LINE MINIMIZER BRACKET: DX 0.000246687 1.25286e-05 DU -0.466633 0.00263266 DUDX -3321.69 -313.784 -160.931 PRESSURE: 1575 -4591.77 -109.439 -103.093 -109.439 -4679.08 38.1842 -103.093 38.1842 -4254.39 GPRESSURE: 1575 -4581.94 -108.698 -95.5542 -111.948 -4668.23 38.3915 -100.472 40.3144 -4233.9 ENERGY: 1575 2541.7169 3590.4749 5607.1632 10.7211 -89553.0078 1881.6700 0.0000 0.0000 0.0000 -75921.2618 0.0000 -75921.2618 -75921.2618 0.0000 -4508.4134 -4494.6899 329585.6008 -4508.4134 -4494.6899 LINE MINIMIZER REDUCING GRADIENT FROM 11393.7 TO 11.3937 PRESSURE: 1576 -4588.26 -108.084 -98.6672 -108.084 -4678.67 38.4216 -98.6672 38.4216 -4250.62 GPRESSURE: 1576 -4581.64 -109.191 -93.4632 -112.241 -4671.35 39.2487 -98.2724 40.2214 -4233.31 ENERGY: 1576 2539.0935 3589.6175 5606.9099 10.6717 -89554.1279 1882.7129 0.0000 0.0000 0.0000 -75925.1223 0.0000 -75925.1223 -75925.1223 0.0000 -4505.8500 -4495.4344 329585.6008 -4505.8500 -4495.4344 PRESSURE: 1577 -4585.45 -106.684 -94.2239 -106.684 -4679.08 38.613 -94.2239 38.613 -4247.64 GPRESSURE: 1577 -4581.34 -109.657 -91.3464 -112.504 -4674.59 40.0747 -96.0424 40.0932 -4232.82 ENERGY: 1577 2537.4555 3589.1331 5606.6789 10.6460 -89555.2667 1883.8372 0.0000 0.0000 0.0000 -75927.5160 0.0000 -75927.5160 -75927.5160 0.0000 -4504.0586 -4496.2498 329585.6008 -4504.0586 -4496.2498 PRESSURE: 1578 -4582.2 -103.924 -85.3762 -103.924 -4682.29 38.8552 -85.3762 38.8552 -4243.73 GPRESSURE: 1578 -4580.97 -110.668 -87.1059 -113.124 -4681.31 41.6391 -91.5902 39.7572 -4231.85 ENERGY: 1578 2537.1378 3589.2835 5606.2834 10.6657 -89557.5636 1886.3389 0.0000 0.0000 0.0000 -75927.8544 0.0000 -75927.8544 -75927.8544 0.0000 -4502.7404 -4498.0437 329585.6008 -4502.7404 -4498.0437 PRESSURE: 1579 -4585.03 -98.2412 -67.5963 -98.2412 -4698.3 38.8069 -67.5963 38.8069 -4244.75 GPRESSURE: 1579 -4581.01 -112.724 -78.4092 -114.402 -4695.79 44.3966 -82.4769 38.6989 -4230.64 ENERGY: 1579 2548.3638 3594.0613 5605.7600 10.9901 -89562.4657 1892.4230 0.0000 0.0000 0.0000 -75910.8676 0.0000 -75910.8676 -75910.8676 0.0000 -4509.3634 -4502.4791 329585.6008 -4509.3634 -4502.4791 LINE MINIMIZER BRACKET: DX 0.000802333 0.00160467 DU -0.338397 16.9867 DUDX -4120.41 3178.06 17886.5 PRESSURE: 1580 -4583.24 -105.117 -89.2788 -105.117 -4680.45 38.7464 -89.2788 38.7464 -4245.08 GPRESSURE: 1580 -4581.09 -110.193 -88.9804 -112.818 -4678.28 40.9374 -93.5565 39.8978 -4232.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2536.7915 3589.0331 5606.4470 10.6453 -89556.5242 1885.1923 0.0000 0.0000 0.0000 -75928.4149 0.0000 -75928.4149 -75928.4149 0.0000 -4502.9245 -4497.1990 329585.6008 -4502.9245 -4497.1990 LINE MINIMIZER BRACKET: DX 0.000448168 0.000354165 DU -0.898979 0.560582 DUDX -4120.41 -47.0862 3178.06 PRESSURE: 1581 -4583.1 -104.989 -88.8624 -104.989 -4680.6 38.7738 -88.8624 38.7738 -4244.91 GPRESSURE: 1581 -4581.06 -110.231 -88.7672 -112.839 -4678.57 41.0226 -93.3356 39.9002 -4232.18 ENERGY: 1581 2536.7916 3589.0451 5606.4298 10.6465 -89556.6181 1885.3039 0.0000 0.0000 0.0000 -75928.4012 0.0000 -75928.4012 -75928.4012 0.0000 -4502.8682 -4497.2694 329585.6008 -4502.8682 -4497.2694 LINE MINIMIZER BRACKET: DX 0.000448168 3.54165e-05 DU -0.898979 0.0137086 DUDX -4120.41 -47.0862 275.082 PRESSURE: 1582 -4583.23 -105.104 -89.2379 -105.104 -4680.46 38.753 -89.2379 38.753 -4245.07 GPRESSURE: 1582 -4581.09 -110.196 -88.9598 -112.82 -4678.31 40.9492 -93.5351 39.9021 -4232.23 ENERGY: 1582 2536.7912 3589.0342 5606.4453 10.6455 -89556.5358 1885.2034 0.0000 0.0000 0.0000 -75928.4163 0.0000 -75928.4163 -75928.4163 0.0000 -4502.9212 -4497.2086 329585.6008 -4502.9212 -4497.2086 LINE MINIMIZER BRACKET: DX 3.54165e-06 3.18748e-05 DU -0.00139152 0.0151001 DUDX -47.0862 -14.8403 275.082 PRESSURE: 1583 -4583.22 -105.095 -89.2005 -105.095 -4680.48 38.7529 -89.2005 38.7529 -4245.05 GPRESSURE: 1583 -4581.08 -110.202 -88.9407 -112.824 -4678.33 40.9544 -93.5155 39.8997 -4232.23 ENERGY: 1583 2536.7910 3589.0352 5606.4437 10.6456 -89556.5440 1885.2134 0.0000 0.0000 0.0000 -75928.4152 0.0000 -75928.4152 -75928.4152 0.0000 -4502.9157 -4497.2148 329585.6008 -4502.9157 -4497.2148 LINE MINIMIZER BRACKET: DX 3.54165e-06 3.18748e-06 DU -0.00139152 0.00114502 DUDX -47.0862 -14.8403 14.1496 PRESSURE: 1584 -4583.23 -105.104 -89.2331 -105.104 -4680.47 38.7524 -89.2331 38.7524 -4245.07 GPRESSURE: 1584 -4581.08 -110.198 -88.957 -112.822 -4678.31 40.9491 -93.5323 39.9013 -4232.23 ENERGY: 1584 2536.7912 3589.0343 5606.4451 10.6455 -89556.5368 1885.2044 0.0000 0.0000 0.0000 -75928.4164 0.0000 -75928.4164 -75928.4164 0.0000 -4502.9208 -4497.2094 329585.6008 -4502.9208 -4497.2094 LINE MINIMIZER BRACKET: DX 3.18748e-07 2.86873e-06 DU -3.20961e-05 0.00117711 DUDX -14.8403 -11.9474 14.1496 PRESSURE: 1585 -4583.23 -105.103 -89.2299 -105.103 -4680.47 38.7525 -89.2299 38.7525 -4245.07 GPRESSURE: 1585 -4581.08 -110.199 -88.9554 -112.822 -4678.31 40.9497 -93.5307 39.9012 -4232.23 ENERGY: 1585 2536.7911 3589.0344 5606.4450 10.6455 -89556.5376 1885.2053 0.0000 0.0000 0.0000 -75928.4163 0.0000 -75928.4163 -75928.4163 0.0000 -4502.9204 -4497.2101 329585.6008 -4502.9204 -4497.2101 LINE MINIMIZER BRACKET: DX 3.18748e-07 2.86873e-07 DU -3.20961e-05 1.97024e-05 DUDX -14.8403 -11.9474 -9.33767 PRESSURE: 1586 -4583.23 -105.104 -89.2331 -105.104 -4680.47 38.7524 -89.2331 38.7524 -4245.07 GPRESSURE: 1586 -4581.08 -110.198 -88.9569 -112.822 -4678.31 40.9491 -93.5323 39.9013 -4232.23 ENERGY: 1586 2536.7912 3589.0343 5606.4451 10.6455 -89556.5368 1885.2044 0.0000 0.0000 0.0000 -75928.4164 0.0000 -75928.4164 -75928.4164 0.0000 -4502.9208 -4497.2094 329585.6008 -4502.9208 -4497.2094 LINE MINIMIZER REDUCING GRADIENT FROM 11183.6 TO 11.1836 PRESSURE: 1587 -4584.05 -97.7631 -94.2864 -97.7631 -4676.89 35.5532 -94.2864 35.5532 -4249.64 GPRESSURE: 1587 -4579.44 -100.26 -93.1965 -102.625 -4670.77 38.2883 -97.0958 38.0474 -4234.99 ENERGY: 1587 2536.7507 3589.6856 5606.0642 10.5147 -89565.3159 1887.8487 0.0000 0.0000 0.0000 -75934.4520 0.0000 -75934.4520 -75934.4520 0.0000 -4503.5273 -4495.0666 329585.6008 -4503.5273 -4495.0666 PRESSURE: 1588 -4587.77 -90.4444 -99.357 -90.4444 -4676.14 32.1867 -99.357 32.1867 -4256.99 GPRESSURE: 1588 -4577.98 -90.3836 -97.3653 -92.4792 -4663.38 35.517 -100.598 36.0807 -4237.88 ENERGY: 1588 2540.5868 3591.6236 5605.7685 10.4794 -89574.0567 1890.8256 0.0000 0.0000 0.0000 -75934.7727 0.0000 -75934.7727 -75934.7727 0.0000 -4506.9641 -4493.0800 329585.6008 -4506.9641 -4493.0800 PRESSURE: 1589 -4604.25 -75.781 -109.603 -75.781 -4683.88 24.8407 -109.603 24.8407 -4281.09 GPRESSURE: 1589 -4575.98 -70.7117 -105.559 -72.2934 -4649.88 29.5262 -107.539 31.6699 -4245.1 ENERGY: 1589 2559.9093 3599.3654 5605.4320 10.6893 -89592.1348 1897.8723 0.0000 0.0000 0.0000 -75918.8665 0.0000 -75918.8665 -75918.8665 0.0000 -4523.0727 -4490.3218 329585.6008 -4523.0727 -4490.3218 LINE MINIMIZER BRACKET: DX 0.00078198 0.00156396 DU -0.320717 15.9062 DUDX -4097.52 3014.82 17362.3 PRESSURE: 1590 -4585.82 -93.6569 -97.0947 -93.6569 -4676.13 33.7257 -97.0947 33.7257 -4253.42 GPRESSURE: 1590 -4578.64 -94.718 -95.509 -96.9311 -4666.62 36.7887 -99.0381 36.9983 -4236.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2538.4207 3590.6120 5605.8882 10.4833 -89570.2315 1889.4730 0.0000 0.0000 0.0000 -75935.3543 0.0000 -75935.3543 -75935.3543 0.0000 -4505.1243 -4493.9553 329585.6008 -4505.1243 -4493.9553 LINE MINIMIZER BRACKET: DX 0.000437811 0.000344169 DU -0.902356 0.581639 DUDX -4097.52 -119.456 3014.82 PRESSURE: 1591 -4586.01 -93.3235 -97.3183 -93.3235 -4676.09 33.5933 -97.3183 33.5933 -4253.78 GPRESSURE: 1591 -4578.6 -94.2722 -95.6936 -96.4726 -4666.28 36.6814 -99.1921 36.9277 -4236.75 ENERGY: 1591 2538.6035 3590.7020 5605.8754 10.4821 -89570.6215 1889.6053 0.0000 0.0000 0.0000 -75935.3532 0.0000 -75935.3532 -75935.3532 0.0000 -4505.2921 -4493.8744 329585.6008 -4505.2921 -4493.8744 LINE MINIMIZER BRACKET: DX 0.000437811 3.44169e-05 DU -0.902356 0.0011002 DUDX -4097.52 -119.456 193.7 PRESSURE: 1592 -4585.9 -93.5317 -97.185 -93.5317 -4676.1 33.6759 -97.185 33.6759 -4253.57 GPRESSURE: 1592 -4578.62 -94.5492 -95.5841 -96.7566 -4666.47 36.7492 -99.1015 36.9722 -4236.67 ENERGY: 1592 2538.4919 3590.6472 5605.8831 10.4828 -89570.3845 1889.5251 0.0000 0.0000 0.0000 -75935.3543 0.0000 -75935.3543 -75935.3543 0.0000 -4505.1888 -4493.9227 329585.6008 -4505.1888 -4493.9227 LINE MINIMIZER BRACKET: DX 1.35756e-05 2.08413e-05 DU -3.0111e-05 0.00113031 DUDX -119.456 4.05484 193.7 LINE MINIMIZER REDUCING GRADIENT FROM 13997.6 TO 13.9976 PRESSURE: 1593 -4592.21 -100.603 -99.2654 -100.603 -4689.46 38.3135 -99.2654 38.3135 -4249.53 GPRESSURE: 1593 -4580.49 -97.6106 -97.4388 -99.0355 -4673.58 38.9575 -99.1505 42.744 -4232.93 ENERGY: 1593 2541.3848 3592.5630 5605.7902 10.3163 -89583.8029 1892.4772 0.0000 0.0000 0.0000 -75941.2713 0.0000 -75941.2713 -75941.2713 0.0000 -4510.3986 -4495.6646 329585.6008 -4510.3986 -4495.6646 PRESSURE: 1594 -4602.39 -107.463 -101.309 -107.463 -4706.8 42.6736 -101.309 42.6736 -4249.29 GPRESSURE: 1594 -4582.78 -100.552 -99.085 -101.196 -4681.35 40.9709 -99.0408 48.3161 -4229.72 ENERGY: 1594 2549.4667 3596.1027 5605.7838 10.2525 -89597.4774 1895.8749 0.0000 0.0000 0.0000 -75939.9968 0.0000 -75939.9968 -75939.9968 0.0000 -4519.4943 -4497.9509 329585.6008 -4519.4943 -4497.9509 LINE MINIMIZER BRACKET: DX 0.000688659 0.000688659 DU -5.91697 1.27449 DUDX -13997.6 -3474.66 7112.65 PRESSURE: 1595 -4595.12 -102.858 -99.9383 -102.858 -4694.7 39.7923 -99.9383 39.7923 -4249.02 GPRESSURE: 1595 -4581.2 -98.5816 -97.9977 -99.7477 -4676.06 39.6595 -99.135 44.6096 -4231.81 ENERGY: 1595 2543.4507 3593.5392 5605.7787 10.2842 -89588.2396 1893.5349 0.0000 0.0000 0.0000 -75941.6520 0.0000 -75941.6520 -75941.6520 0.0000 -4512.9451 -4496.3565 329585.6008 -4512.9451 -4496.3565 LINE MINIMIZER BRACKET: DX 0.000224667 0.000463992 DU -0.380658 1.65514 DUDX -3474.66 -28.7754 7112.65 PRESSURE: 1596 -4595.79 -103.332 -100.101 -103.332 -4695.83 40.0924 -100.101 40.0924 -4248.95 GPRESSURE: 1596 -4581.38 -98.7919 -98.1336 -99.9053 -4676.58 39.8013 -99.1536 44.9892 -4231.57 ENERGY: 1596 2543.9462 3593.7624 5605.7774 10.2789 -89589.1627 1893.7593 0.0000 0.0000 0.0000 -75941.6385 0.0000 -75941.6385 -75941.6385 0.0000 -4513.5263 -4496.5115 329585.6008 -4513.5263 -4496.5115 LINE MINIMIZER BRACKET: DX 0.000224667 4.63992e-05 DU -0.380658 0.013518 DUDX -3474.66 -28.7754 683.992 PRESSURE: 1597 -4595.19 -102.894 -99.9509 -102.894 -4694.82 39.8213 -99.9509 39.8213 -4249.01 GPRESSURE: 1597 -4581.23 -98.5911 -98.0077 -99.7521 -4676.12 39.6732 -99.134 44.6468 -4231.78 ENERGY: 1597 2543.4992 3593.5612 5605.7785 10.2836 -89588.3346 1893.5572 0.0000 0.0000 0.0000 -75941.6548 0.0000 -75941.6548 -75941.6548 0.0000 -4513.0055 -4496.3751 329585.6008 -4513.0055 -4496.3751 LINE MINIMIZER BRACKET: DX 4.63992e-06 4.17593e-05 DU -0.00285817 0.0163762 DUDX -28.7754 42.5915 683.992 PRESSURE: 1598 -4595.19 -102.89 -99.9499 -102.89 -4694.8 39.8195 -99.9499 39.8195 -4249.01 GPRESSURE: 1598 -4581.23 -98.5902 -98.0069 -99.7516 -4676.11 39.6728 -99.1345 44.6441 -4231.78 ENERGY: 1598 2543.4943 3593.5590 5605.7785 10.2837 -89588.3243 1893.5550 0.0000 0.0000 0.0000 -75941.6538 0.0000 -75941.6538 -75941.6538 0.0000 -4512.9985 -4496.3724 329585.6008 -4512.9985 -4496.3724 LINE MINIMIZER BRACKET: DX 4.63992e-07 4.17593e-05 DU -0.00104251 0.0163762 DUDX 35.4793 42.5915 683.992 PRESSURE: 1599 -4595.19 -102.894 -99.9509 -102.894 -4694.82 39.8213 -99.9509 39.8213 -4249.01 GPRESSURE: 1599 -4581.23 -98.5911 -98.0077 -99.7521 -4676.12 39.6732 -99.134 44.6468 -4231.78 ENERGY: 1599 2543.4992 3593.5612 5605.7785 10.2836 -89588.3346 1893.5572 0.0000 0.0000 0.0000 -75941.6548 0.0000 -75941.6548 -75941.6548 0.0000 -4513.0055 -4496.3751 329585.6008 -4513.0055 -4496.3751 LINE MINIMIZER REDUCING GRADIENT FROM 11011.6 TO 11.0116 PRESSURE: 1600 -4591.27 -102.45 -97.4339 -102.45 -4687.4 40.1237 -97.4339 40.1237 -4242.8 GPRESSURE: 1600 -4581.18 -98.7905 -97.827 -99.5167 -4673.5 38.7951 -97.2706 44.102 -4229.78 TIMING: 1600 CPU: 16.5604, 0.00985862/step Wall: 16.5604, 0.00985862/step, 0.00657242 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 2541.8603 3593.9889 5605.6829 10.2379 -89591.8627 1894.8579 0.0000 0.0000 0.0000 -75945.2348 0.0000 -75945.2348 -75945.2348 0.0000 -4507.1600 -4494.8233 329585.6008 -4507.1600 -4494.8233 PRESSURE: 1601 -4588.13 -101.937 -94.9483 -101.937 -4680.87 40.3796 -94.9483 40.3796 -4237.34 GPRESSURE: 1601 -4581.21 -98.9399 -97.6525 -99.2256 -4671.1 37.9042 -95.4099 43.5448 -4227.86 ENERGY: 1601 2541.0359 3594.7748 5605.6069 10.2180 -89595.4764 1896.2457 0.0000 0.0000 0.0000 -75947.5951 0.0000 -75947.5951 -75947.5951 0.0000 -4502.1116 -4493.3902 329585.6008 -4502.1116 -4493.3902 PRESSURE: 1602 -4583.8 -100.91 -90.0297 -100.91 -4669.91 40.7247 -90.0297 40.7247 -4228.48 GPRESSURE: 1602 -4581.09 -99.3031 -97.2659 -98.7047 -4666.38 36.0555 -91.6697 42.3479 -4224.13 ENERGY: 1602 2541.8318 3597.4223 5605.5136 10.2561 -89602.6814 1899.2979 0.0000 0.0000 0.0000 -75948.3596 0.0000 -75948.3596 -75948.3596 0.0000 -4494.0620 -4490.5331 329585.6008 -4494.0620 -4490.5331 PRESSURE: 1603 -4584.22 -98.6606 -80.3605 -98.6606 -4657 40.85 -80.3605 40.85 -4219.46 GPRESSURE: 1603 -4581.34 -100.086 -96.3171 -97.7166 -4658.02 32.1574 -84.0959 39.7086 -4217.43 ENERGY: 1603 2553.2274 3607.0311 5605.5554 10.6474 -89617.7359 1906.6382 0.0000 0.0000 0.0000 -75934.6365 0.0000 -75934.6365 -75934.6365 0.0000 -4486.8950 -4485.5967 329585.6008 -4486.8950 -4485.5967 LINE MINIMIZER BRACKET: DX 0.00076725 0.0015345 DU -0.764543 13.7231 DUDX -4404.42 2247.15 15749.3 PRESSURE: 1604 -4584.91 -101.282 -91.6976 -101.282 -4673.34 40.6688 -91.6976 40.6688 -4231.22 GPRESSURE: 1604 -4581.07 -99.1858 -97.3767 -98.8924 -4667.95 36.7434 -92.9429 42.8137 -4225.38 ENERGY: 1604 2541.1870 3596.3427 5605.5372 10.2311 -89600.1419 1898.1975 0.0000 0.0000 0.0000 -75948.6465 0.0000 -75948.6465 -75948.6465 0.0000 -4496.4874 -4491.4676 329585.6008 -4496.4874 -4491.4676 LINE MINIMIZER BRACKET: DX 0.000501478 0.000265772 DU -1.05141 0.286868 DUDX -4404.42 -62.7512 2247.15 PRESSURE: 1605 -4584.77 -101.25 -91.5316 -101.25 -4672.98 40.6728 -91.5316 40.6728 -4230.94 GPRESSURE: 1605 -4581.06 -99.2034 -97.3685 -98.8777 -4667.8 36.6728 -92.816 42.7651 -4225.27 ENERGY: 1605 2541.2339 3596.4429 5605.5344 10.2330 -89600.3982 1898.3054 0.0000 0.0000 0.0000 -75948.6485 0.0000 -75948.6485 -75948.6485 0.0000 -4496.2327 -4491.3762 329585.6008 -4496.2327 -4491.3762 LINE MINIMIZER BRACKET: DX 2.65772e-05 0.000239194 DU -0.00206918 0.288938 DUDX -62.7512 167.938 2247.15 PRESSURE: 1606 -4584.81 -101.262 -91.5886 -101.262 -4673.1 40.6721 -91.5886 40.6721 -4231.04 GPRESSURE: 1606 -4581.06 -99.1983 -97.3712 -98.8845 -4667.84 36.6977 -92.8599 42.7818 -4225.32 ENERGY: 1606 2541.2174 3596.4085 5605.5353 10.2324 -89600.3100 1898.2685 0.0000 0.0000 0.0000 -75948.6479 0.0000 -75948.6479 -75948.6479 0.0000 -4496.3186 -4491.4067 329585.6008 -4496.3186 -4491.4067 LINE MINIMIZER BRACKET: DX 9.07939e-06 0.000239194 DU -0.000655078 0.288938 DUDX 89.0864 167.938 2247.15 PRESSURE: 1607 -4584.77 -101.25 -91.5316 -101.25 -4672.98 40.6728 -91.5316 40.6728 -4230.94 GPRESSURE: 1607 -4581.06 -99.2034 -97.3685 -98.8777 -4667.8 36.6728 -92.816 42.7651 -4225.27 ENERGY: 1607 2541.2339 3596.4429 5605.5344 10.2330 -89600.3982 1898.3054 0.0000 0.0000 0.0000 -75948.6485 0.0000 -75948.6485 -75948.6485 0.0000 -4496.2327 -4491.3762 329585.6008 -4496.2327 -4491.3762 LINE MINIMIZER REDUCING GRADIENT FROM 11302.8 TO 11.3028 PRESSURE: 1608 -4572.41 -102.765 -93.6639 -102.765 -4661.63 45.115 -93.6639 45.115 -4214.64 GPRESSURE: 1608 -4576.8 -103.282 -98.674 -103.47 -4667.15 41.8418 -94.3756 47.79 -4219.79 ENERGY: 1608 2536.9777 3596.7873 5605.2498 10.3929 -89605.4686 1901.4611 0.0000 0.0000 0.0000 -75954.5998 0.0000 -75954.5998 -75954.5998 0.0000 -4482.8906 -4487.9128 329585.6008 -4482.8906 -4487.9128 PRESSURE: 1609 -4562.8 -104.377 -95.8437 -104.377 -4653.3 49.3155 -95.8437 49.3155 -4201.37 GPRESSURE: 1609 -4572.51 -107.52 -99.9466 -108.227 -4666.79 46.8805 -95.944 52.6731 -4214.69 ENERGY: 1609 2535.9736 3598.3127 5605.0322 10.6303 -89610.6971 1904.9982 0.0000 0.0000 0.0000 -75955.7500 0.0000 -75955.7500 -75955.7500 0.0000 -4472.4879 -4484.6672 329585.6008 -4472.4879 -4484.6672 PRESSURE: 1610 -4551.63 -107.927 -99.8955 -107.927 -4645.19 56.9751 -99.8955 56.9751 -4184.03 GPRESSURE: 1610 -4563.52 -116.525 -101.97 -118.285 -4666.49 56.5225 -98.6565 61.9839 -4205.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2543.7413 3604.9095 5604.7926 11.3423 -89621.5789 1913.3989 0.0000 0.0000 0.0000 -75943.3942 0.0000 -75943.3942 -75943.3942 0.0000 -4460.2835 -4478.5546 329585.6008 -4460.2835 -4478.5546 LINE MINIMIZER BRACKET: DX 0.000735416 0.00147083 DU -1.15023 12.3557 DUDX -4797.52 1760.94 15129.9 PRESSURE: 1611 -4565.15 -103.899 -95.303 -103.899 -4655.21 48.1805 -95.303 48.1805 -4204.66 GPRESSURE: 1611 -4573.73 -106.339 -99.6537 -106.913 -4666.87 45.5138 -95.5687 51.3478 -4216.08 ENERGY: 1611 2535.9229 3597.7938 5605.0834 10.5598 -89609.3398 1904.0222 0.0000 0.0000 0.0000 -75955.9577 0.0000 -75955.9577 -75955.9577 0.0000 -4475.0085 -4485.5594 329585.6008 -4475.0085 -4485.5594 LINE MINIMIZER BRACKET: DX 0.000540675 0.000194741 DU -1.35797 0.207745 DUDX -4797.52 18.064 1760.94 PRESSURE: 1612 -4565.81 -103.776 -95.1414 -103.776 -4655.78 47.8819 -95.1414 47.8819 -4205.6 GPRESSURE: 1612 -4574.04 -106.023 -99.5599 -106.557 -4666.88 45.1523 -95.4509 50.9978 -4216.46 ENERGY: 1612 2535.9493 3597.6644 5605.0984 10.5412 -89608.9515 1903.7564 0.0000 0.0000 0.0000 -75955.9418 0.0000 -75955.9418 -75955.9418 0.0000 -4475.7287 -4485.7929 329585.6008 -4475.7287 -4485.7929 LINE MINIMIZER BRACKET: DX 5.40675e-05 0.000194741 DU -0.0158819 0.207745 DUDX -465.045 18.064 1760.94 PRESSURE: 1613 -4565.22 -103.883 -95.2846 -103.883 -4655.27 48.1527 -95.2846 48.1527 -4204.75 GPRESSURE: 1613 -4573.76 -106.304 -99.6426 -106.874 -4666.87 45.4795 -95.5551 51.3146 -4216.12 ENERGY: 1613 2535.9247 3597.7806 5605.0849 10.5580 -89609.3011 1903.9955 0.0000 0.0000 0.0000 -75955.9575 0.0000 -75955.9575 -75955.9575 0.0000 -4475.0800 -4485.5830 329585.6008 -4475.0800 -4485.5830 LINE MINIMIZER BRACKET: DX 5.40675e-06 0.000194741 DU -0.000257306 0.207745 DUDX -30.2029 18.064 1760.94 PRESSURE: 1614 -4565.16 -103.896 -95.299 -103.896 -4655.22 48.177 -95.299 48.177 -4204.67 GPRESSURE: 1614 -4573.73 -106.335 -99.6506 -106.908 -4666.87 45.5094 -95.5655 51.3434 -4216.09 ENERGY: 1614 2535.9231 3597.7920 5605.0836 10.5596 -89609.3333 1904.0185 0.0000 0.0000 0.0000 -75955.9566 0.0000 -75955.9566 -75955.9566 0.0000 -4475.0170 -4485.5614 329585.6008 -4475.0170 -4485.5614 LINE MINIMIZER BRACKET: DX 7.43809e-07 0.000194741 DU -0.00117239 0.207745 DUDX 11.4173 18.064 1760.94 PRESSURE: 1615 -4565.15 -103.899 -95.303 -103.899 -4655.21 48.1805 -95.303 48.1805 -4204.66 GPRESSURE: 1615 -4573.73 -106.339 -99.6537 -106.913 -4666.87 45.5138 -95.5687 51.3478 -4216.08 ENERGY: 1615 2535.9229 3597.7938 5605.0834 10.5598 -89609.3398 1904.0222 0.0000 0.0000 0.0000 -75955.9577 0.0000 -75955.9577 -75955.9577 0.0000 -4475.0085 -4485.5594 329585.6008 -4475.0085 -4485.5594 LINE MINIMIZER REDUCING GRADIENT FROM 11118.9 TO 11.1189 PRESSURE: 1616 -4566.66 -104.097 -97.2402 -104.097 -4656.35 44.4449 -97.2402 44.4449 -4199.84 GPRESSURE: 1616 -4570.31 -106.653 -96.8227 -107.203 -4663.62 41.897 -93.3019 48.4982 -4208.26 ENERGY: 1616 2536.3526 3598.0357 5604.8226 10.7730 -89618.4919 1907.0231 0.0000 0.0000 0.0000 -75961.4849 0.0000 -75961.4849 -75961.4849 0.0000 -4474.2825 -4480.7277 329585.6008 -4474.2825 -4480.7277 PRESSURE: 1617 -4570.93 -104.341 -99.1424 -104.341 -4660.54 40.411 -99.1424 40.411 -4197.94 GPRESSURE: 1617 -4566.87 -107.079 -93.8995 -107.623 -4660.82 38.0767 -90.9736 45.4567 -4200.79 ENERGY: 1617 2540.5439 3599.4393 5604.6200 11.0324 -89627.8284 1910.4395 0.0000 0.0000 0.0000 -75961.7533 0.0000 -75961.7533 -75961.7533 0.0000 -4476.4699 -4476.1600 329585.6008 -4476.4699 -4476.1600 PRESSURE: 1618 -4587.31 -104.856 -102.543 -104.856 -4677.36 31.5901 -102.543 31.5901 -4202.82 GPRESSURE: 1618 -4559.33 -108.224 -87.4387 -108.775 -4655.86 29.9407 -85.8391 38.8573 -4186.81 ENERGY: 1618 2560.2530 3605.7262 5604.3871 11.6887 -89646.8418 1918.7294 0.0000 0.0000 0.0000 -75946.0575 0.0000 -75946.0575 -75946.0575 0.0000 -4489.1610 -4467.3328 329585.6008 -4489.1610 -4467.3328 LINE MINIMIZER BRACKET: DX 0.000735404 0.00147081 DU -0.268399 15.6959 DUDX -3949.77 3288.18 18064.3 PRESSURE: 1619 -4568.72 -104.187 -98.2905 -104.187 -4658.31 42.2365 -98.2905 42.2365 -4198.43 GPRESSURE: 1619 -4568.47 -106.832 -95.2276 -107.378 -4662.06 39.7956 -92.0314 46.82 -4204.1 ENERGY: 1619 2538.1917 3598.6639 5604.7040 10.9100 -89623.6273 1908.8476 0.0000 0.0000 0.0000 -75962.3101 0.0000 -75962.3101 -75962.3101 0.0000 -4475.1549 -4478.2126 329585.6008 -4475.1549 -4478.2126 LINE MINIMIZER BRACKET: DX 0.000404437 0.000330967 DU -0.825163 0.556764 DUDX -3949.77 21.3214 3288.18 PRESSURE: 1620 -4568.43 -104.199 -98.1609 -104.199 -4658.05 42.4383 -98.1609 42.4383 -4198.53 GPRESSURE: 1620 -4568.61 -106.833 -95.3636 -107.381 -4662.18 39.987 -92.1346 46.9675 -4204.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2537.9565 3598.5853 5604.7151 10.8956 -89623.0892 1908.6593 0.0000 0.0000 0.0000 -75962.2774 0.0000 -75962.2774 -75962.2774 0.0000 -4475.0024 -4478.4347 329585.6008 -4475.0024 -4478.4347 LINE MINIMIZER BRACKET: DX 4.04437e-05 0.000330967 DU -0.0326962 0.556764 DUDX -376.918 21.3214 3288.18 PRESSURE: 1621 -4568.68 -104.187 -98.2784 -104.187 -4658.27 42.2551 -98.2784 42.2551 -4198.43 GPRESSURE: 1621 -4568.48 -106.832 -95.2418 -107.378 -4662.06 39.8134 -92.0427 46.8333 -4204.14 ENERGY: 1621 2538.1676 3598.6559 5604.7051 10.9085 -89623.5646 1908.8287 0.0000 0.0000 0.0000 -75962.2987 0.0000 -75962.2987 -75962.2987 0.0000 -4475.1289 -4478.2244 329585.6008 -4475.1289 -4478.2244 LINE MINIMIZER BRACKET: DX 4.04437e-06 0.000330967 DU -0.0113607 0.556764 DUDX -18.546 21.3214 3288.18 PRESSURE: 1622 -4568.72 -104.186 -98.2894 -104.186 -4658.31 42.2388 -98.2894 42.2388 -4198.43 GPRESSURE: 1622 -4568.48 -106.832 -95.2292 -107.378 -4662.06 39.7977 -92.0327 46.8217 -4204.11 ENERGY: 1622 2538.1893 3598.6631 5604.7041 10.9098 -89623.6222 1908.8457 0.0000 0.0000 0.0000 -75962.3102 0.0000 -75962.3102 -75962.3102 0.0000 -4475.1536 -4478.2151 329585.6008 -4475.1536 -4478.2151 LINE MINIMIZER BRACKET: DX 3.63994e-06 4.04437e-07 DU -0.0114154 5.46999e-05 DUDX -18.546 17.3394 21.3214 PRESSURE: 1623 -4568.72 -104.185 -98.2875 -104.185 -4658.3 42.2416 -98.2875 42.2416 -4198.43 GPRESSURE: 1623 -4568.48 -106.831 -95.2296 -107.377 -4662.06 39.8005 -92.0328 46.8242 -4204.11 ENERGY: 1623 2538.1871 3598.6624 5604.7042 10.9097 -89623.6169 1908.8440 0.0000 0.0000 0.0000 -75962.3095 0.0000 -75962.3095 -75962.3095 0.0000 -4475.1518 -4478.2166 329585.6008 -4475.1518 -4478.2166 LINE MINIMIZER BRACKET: DX 3.63994e-07 4.04437e-07 DU -0.000638809 5.46999e-05 DUDX 13.7527 17.3394 21.3214 PRESSURE: 1624 -4568.72 -104.186 -98.2894 -104.186 -4658.31 42.2388 -98.2894 42.2388 -4198.43 GPRESSURE: 1624 -4568.48 -106.832 -95.2292 -107.378 -4662.06 39.7977 -92.0327 46.8217 -4204.11 ENERGY: 1624 2538.1893 3598.6631 5604.7041 10.9098 -89623.6222 1908.8457 0.0000 0.0000 0.0000 -75962.3102 0.0000 -75962.3102 -75962.3102 0.0000 -4475.1536 -4478.2151 329585.6008 -4475.1536 -4478.2151 LINE MINIMIZER REDUCING GRADIENT FROM 11077.7 TO 11.0777 PRESSURE: 1625 -4570.88 -103.635 -95.1008 -103.635 -4664.45 38.8151 -95.1008 38.8151 -4217.13 GPRESSURE: 1625 -4565 -105.062 -93.5279 -105.583 -4662.89 36.8245 -90.435 43.5594 -4211.01 ENERGY: 1625 2540.3585 3598.7287 5604.3812 10.9358 -89634.1380 1912.1872 0.0000 0.0000 0.0000 -75967.5465 0.0000 -75967.5465 -75967.5465 0.0000 -4484.1534 -4479.6317 329585.6008 -4484.1534 -4479.6317 PRESSURE: 1626 -4576.16 -103.064 -91.7772 -103.064 -4673.64 35.1412 -91.7772 35.1412 -4238.81 GPRESSURE: 1626 -4561.81 -103.35 -91.6283 -103.831 -4664.14 33.6715 -88.7205 40.1071 -4218.39 ENERGY: 1626 2546.1434 3600.2023 5604.1170 11.0396 -89644.9457 1915.9758 0.0000 0.0000 0.0000 -75967.4678 0.0000 -75967.4678 -75967.4678 0.0000 -4496.2019 -4481.4464 329585.6008 -4496.2019 -4481.4464 LINE MINIMIZER BRACKET: DX 0.000724504 0.000724504 DU -5.23632 0.0787158 DUDX -11077.7 -3564.81 4021.61 PRESSURE: 1627 -4573.14 -103.319 -93.4617 -103.319 -4668.64 37.0223 -93.4617 37.0223 -4227.3 GPRESSURE: 1627 -4563.5 -104.184 -92.5863 -104.682 -4663.55 35.2791 -89.5732 41.8633 -4214.56 ENERGY: 1627 2542.7134 3599.2679 5604.2456 10.9764 -89639.4081 1913.9669 0.0000 0.0000 0.0000 -75968.2378 0.0000 -75968.2378 -75968.2378 0.0000 -4489.6942 -4480.5383 329585.6008 -4489.6942 -4480.5383 LINE MINIMIZER BRACKET: DX 0.000351538 0.000372966 DU -0.691354 0.77007 DUDX -3564.81 105.607 4021.61 PRESSURE: 1628 -4572.9 -103.334 -93.615 -103.334 -4668.19 37.1674 -93.615 37.1674 -4226.26 GPRESSURE: 1628 -4563.67 -104.255 -92.67 -104.755 -4663.49 35.4001 -89.6481 41.9984 -4214.2 ENERGY: 1628 2542.4396 3599.1991 5604.2585 10.9715 -89638.8859 1913.7840 0.0000 0.0000 0.0000 -75968.2332 0.0000 -75968.2332 -75968.2332 0.0000 -4489.1174 -4480.4535 329585.6008 -4489.1174 -4480.4535 LINE MINIMIZER BRACKET: DX 3.51538e-05 0.000372966 DU -0.00469039 0.77007 DUDX -262.328 105.607 4021.61 PRESSURE: 1629 -4573.09 -103.32 -93.4946 -103.32 -4668.54 37.0475 -93.4946 37.0475 -4227.07 GPRESSURE: 1629 -4563.54 -104.197 -92.6032 -104.696 -4663.54 35.2991 -89.5881 41.8864 -4214.48 ENERGY: 1629 2542.6522 3599.2524 5604.2485 10.9753 -89639.2942 1913.9264 0.0000 0.0000 0.0000 -75968.2394 0.0000 -75968.2394 -75968.2394 0.0000 -4489.5679 -4480.5212 329585.6008 -4489.5679 -4480.5212 LINE MINIMIZER BRACKET: DX 2.73881e-05 7.76567e-06 DU -0.00624096 0.00155057 DUDX -262.328 24.3254 105.607 PRESSURE: 1630 -4573.07 -103.321 -93.508 -103.321 -4668.51 37.0568 -93.508 37.0568 -4226.99 GPRESSURE: 1630 -4563.55 -104.202 -92.611 -104.701 -4663.54 35.3067 -89.5953 41.8947 -4214.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2542.6307 3599.2470 5604.2495 10.9749 -89639.2546 1913.9121 0.0000 0.0000 0.0000 -75968.2404 0.0000 -75968.2404 -75968.2404 0.0000 -4489.5241 -4480.5159 329585.6008 -4489.5241 -4480.5159 LINE MINIMIZER BRACKET: DX 2.46493e-05 2.73881e-06 DU -0.00720527 0.000964313 DUDX -262.328 -4.38708 24.3254 LINE MINIMIZER REDUCING GRADIENT FROM 10059.5 TO 10.0595 PRESSURE: 1631 -4570.55 -105.063 -91.0757 -105.063 -4672.44 37.4564 -91.0757 37.4564 -4225.07 GPRESSURE: 1631 -4563.87 -105.605 -91.8171 -106.302 -4670.28 35.922 -90.0343 42.0739 -4212.62 ENERGY: 1631 2541.9290 3598.3310 5604.0391 10.8448 -89641.9934 1915.5435 0.0000 0.0000 0.0000 -75971.3060 0.0000 -75971.3060 -75971.3060 0.0000 -4489.3560 -4482.2551 329585.6008 -4489.3560 -4482.2551 PRESSURE: 1632 -4568.68 -106.878 -88.5681 -106.878 -4676.98 37.7844 -88.5681 37.7844 -4223.81 GPRESSURE: 1632 -4564.17 -107.105 -90.9479 -107.99 -4677.03 36.4855 -90.4025 42.2009 -4210.85 ENERGY: 1632 2542.1968 3597.7433 5603.8469 10.7336 -89644.7224 1917.2702 0.0000 0.0000 0.0000 -75972.9317 0.0000 -75972.9317 -75972.9317 0.0000 -4489.8248 -4484.0183 329585.6008 -4489.8248 -4484.0183 PRESSURE: 1633 -4567.04 -110.727 -83.4589 -110.727 -4688.12 38.4073 -83.4589 38.4073 -4223.54 GPRESSURE: 1633 -4564.95 -110.37 -89.1172 -111.647 -4690.81 37.6254 -91.073 42.4532 -4207.78 ENERGY: 1633 2545.6447 3597.5508 5603.5179 10.5683 -89650.3503 1921.0227 0.0000 0.0000 0.0000 -75972.0460 0.0000 -75972.0460 -75972.0460 0.0000 -4492.8975 -4487.8430 329585.6008 -4492.8975 -4487.8430 LINE MINIMIZER BRACKET: DX 0.000374066 0.000748132 DU -1.62569 0.885738 DUDX -6317.59 -2564.22 4980.75 PRESSURE: 1634 -4567.74 -108.151 -86.8224 -108.151 -4680.5 38.0242 -86.8224 38.0242 -4223.42 GPRESSURE: 1634 -4564.36 -108.168 -90.3254 -109.191 -4681.72 36.8979 -90.6293 42.3089 -4209.77 ENERGY: 1634 2542.9389 3597.5301 5603.7260 10.6685 -89646.6200 1918.5080 0.0000 0.0000 0.0000 -75973.2485 0.0000 -75973.2485 -75973.2485 0.0000 -4490.5538 -4485.2826 329585.6008 -4490.5538 -4485.2826 LINE MINIMIZER BRACKET: DX 0.00025591 0.000492223 DU -0.316787 1.20253 DUDX -2564.22 10.5438 4980.75 PRESSURE: 1635 -4567.8 -108.027 -87.0075 -108.027 -4680.13 37.9982 -87.0075 37.9982 -4223.46 GPRESSURE: 1635 -4564.31 -108.063 -90.3979 -109.073 -4681.25 36.8553 -90.6182 42.2956 -4209.89 ENERGY: 1635 2542.8443 3597.5445 5603.7377 10.6746 -89646.4265 1918.3821 0.0000 0.0000 0.0000 -75973.2433 0.0000 -75973.2433 -75973.2433 0.0000 -4490.4628 -4485.1506 329585.6008 -4490.4628 -4485.1506 LINE MINIMIZER BRACKET: DX 2.5591e-05 0.000492223 DU -0.00522078 1.20253 DUDX -247.187 10.5438 4980.75 PRESSURE: 1636 -4567.75 -108.135 -86.8387 -108.135 -4680.46 38.022 -86.8387 38.022 -4223.43 GPRESSURE: 1636 -4564.35 -108.153 -90.3305 -109.174 -4681.67 36.8941 -90.6261 42.3083 -4209.78 ENERGY: 1636 2542.9293 3597.5315 5603.7271 10.6691 -89646.6002 1918.4954 0.0000 0.0000 0.0000 -75973.2478 0.0000 -75973.2478 -75973.2478 0.0000 -4490.5439 -4485.2688 329585.6008 -4490.5439 -4485.2688 LINE MINIMIZER BRACKET: DX 2.5591e-06 0.000492223 DU -0.000690867 1.20253 DUDX -15.2367 10.5438 4980.75 PRESSURE: 1637 -4567.74 -108.15 -86.8244 -108.15 -4680.49 38.0237 -86.8244 38.0237 -4223.42 GPRESSURE: 1637 -4564.36 -108.167 -90.3263 -109.189 -4681.72 36.8973 -90.6294 42.3086 -4209.77 ENERGY: 1637 2542.9380 3597.5302 5603.7261 10.6686 -89646.6179 1918.5068 0.0000 0.0000 0.0000 -75973.2483 0.0000 -75973.2483 -75973.2483 0.0000 -4490.5526 -4485.2811 329585.6008 -4490.5526 -4485.2811 LINE MINIMIZER BRACKET: DX 2.5591e-07 0.000492223 DU -0.000242744 1.20253 DUDX 7.96722 10.5438 4980.75 PRESSURE: 1638 -4567.74 -108.151 -86.8224 -108.151 -4680.5 38.0242 -86.8224 38.0242 -4223.42 GPRESSURE: 1638 -4564.36 -108.168 -90.3254 -109.191 -4681.72 36.8979 -90.6293 42.3089 -4209.77 ENERGY: 1638 2542.9389 3597.5301 5603.7260 10.6685 -89646.6200 1918.5080 0.0000 0.0000 0.0000 -75973.2485 0.0000 -75973.2485 -75973.2485 0.0000 -4490.5538 -4485.2826 329585.6008 -4490.5538 -4485.2826 LINE MINIMIZER REDUCING GRADIENT FROM 9945.13 TO 9.94513 PRESSURE: 1639 -4564.99 -108.088 -88.0379 -108.088 -4672.92 37.2071 -88.0379 37.2071 -4225.3 GPRESSURE: 1639 -4564.45 -108.204 -90.9899 -108.941 -4675.99 36.3395 -92.1702 41.2408 -4213.68 ENERGY: 1639 2541.4419 3596.6160 5603.4890 10.4881 -89648.4426 1920.0332 0.0000 0.0000 0.0000 -75976.3743 0.0000 -75976.3743 -75976.3743 0.0000 -4487.7383 -4484.7075 329585.6008 -4487.7383 -4484.7075 PRESSURE: 1640 -4562.85 -107.925 -89.2409 -107.925 -4665.84 36.345 -89.2409 36.345 -4227.69 GPRESSURE: 1640 -4564.53 -108.151 -91.6449 -108.602 -4670.15 35.752 -93.7166 40.1435 -4217.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2540.7054 3595.9624 5603.2681 10.3256 -89650.1940 1921.6430 0.0000 0.0000 0.0000 -75978.2896 0.0000 -75978.2896 -75978.2896 0.0000 -4485.4588 -4484.0644 329585.6008 -4485.4588 -4484.0644 PRESSURE: 1641 -4560.66 -107.803 -91.6089 -107.803 -4653.89 34.5818 -91.6089 34.5818 -4234.56 GPRESSURE: 1641 -4564.91 -108.293 -92.9535 -108.159 -4658.9 34.5779 -96.805 37.9271 -4225.52 ENERGY: 1641 2541.5158 3595.4340 5602.8745 10.0542 -89653.9384 1925.1242 0.0000 0.0000 0.0000 -75978.9357 0.0000 -75978.9357 -75978.9357 0.0000 -4483.0369 -4483.1100 329585.6008 -4483.0369 -4483.1100 PRESSURE: 1642 -4563.85 -107.89 -95.6869 -107.89 -4637.67 30.2715 -95.6869 30.2715 -4255.84 GPRESSURE: 1642 -4565.73 -109.043 -95.0187 -107.676 -4636.92 31.5841 -102.465 32.8209 -4242.03 ENERGY: 1642 2552.3006 3597.4776 5602.2821 9.7235 -89661.6060 1933.1890 0.0000 0.0000 0.0000 -75966.6333 0.0000 -75966.6333 -75966.6333 0.0000 -4485.7869 -4481.5589 329585.6008 -4485.7869 -4481.5589 LINE MINIMIZER BRACKET: DX 0.00073732 0.00147464 DU -0.646157 12.3024 DUDX -3895.59 2179.86 14440.4 PRESSURE: 1643 -4561.1 -107.808 -90.7766 -107.808 -4657.81 35.2264 -90.7766 35.2264 -4231.82 GPRESSURE: 1643 -4564.72 -108.2 -92.4951 -108.277 -4662.84 35.0097 -95.7078 38.7293 -4222.64 ENERGY: 1643 2540.8772 3595.5035 5603.0075 10.1428 -89652.5688 1923.8420 0.0000 0.0000 0.0000 -75979.1958 0.0000 -75979.1958 -75979.1958 0.0000 -4483.5773 -4483.4027 329585.6008 -4483.5773 -4483.4027 LINE MINIMIZER BRACKET: DX 0.000474372 0.000262948 DU -0.906204 0.260048 DUDX -3895.59 9.78304 2179.86 LINE MINIMIZER REDUCING GRADIENT FROM 10767.3 TO 10.7673 PRESSURE: 1644 -4566.24 -108.951 -86.4165 -108.951 -4666.79 31.6718 -86.4165 31.6718 -4234.25 GPRESSURE: 1644 -4562.92 -109.51 -87.4585 -109.863 -4662.59 32.1415 -89.6796 35.4814 -4220.62 ENERGY: 1644 2541.6485 3595.5224 5602.7244 9.9927 -89661.1093 1926.8818 0.0000 0.0000 0.0000 -75984.3394 0.0000 -75984.3394 -75984.3394 0.0000 -4489.0916 -4482.0437 329585.6008 -4489.0916 -4482.0437 PRESSURE: 1645 -4574.06 -110.059 -81.8567 -110.059 -4678.66 27.8699 -81.8567 27.8699 -4239.36 GPRESSURE: 1645 -4561.11 -110.797 -82.2557 -111.432 -4662.63 29.0856 -83.4929 32.0081 -4218.79 ENERGY: 1645 2545.6056 3596.6982 5602.5011 9.9048 -89669.6965 1930.2769 0.0000 0.0000 0.0000 -75984.7099 0.0000 -75984.7099 -75984.7099 0.0000 -4497.3637 -4480.8412 329585.6008 -4497.3637 -4480.8412 PRESSURE: 1646 -4598.57 -112.372 -72.5372 -112.372 -4711.21 20.079 -72.5372 20.079 -4257.95 GPRESSURE: 1646 -4558.25 -113.517 -71.787 -114.668 -4663.71 22.9227 -71.1166 24.9243 -4215.97 ENERGY: 1646 2563.1259 3602.5103 5602.2332 9.9147 -89687.3756 1938.1864 0.0000 0.0000 0.0000 -75971.4052 0.0000 -75971.4052 -75971.4052 0.0000 -4522.5771 -4479.3094 329585.6008 -4522.5771 -4479.3094 LINE MINIMIZER BRACKET: DX 0.000698063 0.00139613 DU -0.37047 13.3047 DUDX -4014.05 2770.11 16465.6 PRESSURE: 1647 -4570.41 -109.605 -83.7681 -109.605 -4673.34 29.4646 -83.7681 29.4646 -4236.85 GPRESSURE: 1647 -4561.83 -110.267 -84.4321 -110.782 -4662.58 30.3578 -86.0821 33.4638 -4219.49 ENERGY: 1647 2543.5567 3596.0641 5602.5875 9.9341 -89666.0638 1928.8083 0.0000 0.0000 0.0000 -75985.1131 0.0000 -75985.1131 -75985.1131 0.0000 -4493.5295 -4481.2997 329585.6008 -4493.5295 -4481.2997 LINE MINIMIZER BRACKET: DX 0.00040515 0.000292914 DU -0.773654 0.403184 DUDX -4014.05 -81.162 2770.11 PRESSURE: 1648 -4570.75 -109.656 -83.6013 -109.656 -4673.87 29.3111 -83.6013 29.3111 -4237.07 GPRESSURE: 1648 -4561.75 -110.325 -84.2374 -110.853 -4662.6 30.235 -85.8472 33.3246 -4219.41 ENERGY: 1648 2543.7363 3596.1184 5602.5784 9.9307 -89666.4303 1928.9522 0.0000 0.0000 0.0000 -75985.1143 0.0000 -75985.1143 -75985.1143 0.0000 -4493.8954 -4481.2566 329585.6008 -4493.8954 -4481.2566 LINE MINIMIZER BRACKET: DX 2.92914e-05 0.000263622 DU -0.00124769 0.404431 DUDX -81.162 203.488 2770.11 PRESSURE: 1649 -4570.62 -109.635 -83.6754 -109.635 -4673.66 29.3775 -83.6754 29.3775 -4236.98 GPRESSURE: 1649 -4561.8 -110.301 -84.3229 -110.824 -4662.61 30.2895 -85.9495 33.3859 -4219.45 ENERGY: 1649 2543.6613 3596.0957 5602.5822 9.9321 -89666.2870 1928.8926 0.0000 0.0000 0.0000 -75985.1230 0.0000 -75985.1230 -75985.1230 0.0000 -4493.7531 -4481.2840 329585.6008 -4493.7531 -4481.2840 LINE MINIMIZER BRACKET: DX 1.71808e-05 1.21106e-05 DU -0.00994325 0.00869556 DUDX -81.162 85.8235 203.488 PRESSURE: 1650 -4570.6 -109.632 -83.6845 -109.632 -4673.63 29.3885 -83.6845 29.3885 -4236.96 GPRESSURE: 1650 -4561.8 -110.297 -84.3336 -110.82 -4662.61 30.2987 -85.9626 33.3957 -4219.45 TIMING: 1650 CPU: 17.0541, 0.00987452/step Wall: 17.0541, 0.00987452/step, 0.00644587 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 2543.6508 3596.0925 5602.5827 9.9323 -89666.2657 1928.8842 0.0000 0.0000 0.0000 -75985.1233 0.0000 -75985.1233 -75985.1233 0.0000 -4493.7320 -4481.2869 329585.6008 -4493.7320 -4481.2869 LINE MINIMIZER BRACKET: DX 1.54627e-05 1.71808e-06 DU -0.0101701 0.000226845 DUDX -81.162 69.1249 85.8235 PRESSURE: 1651 -4570.58 -109.629 -83.6934 -109.629 -4673.6 29.3967 -83.6934 29.3967 -4236.95 GPRESSURE: 1651 -4561.8 -110.295 -84.3441 -110.816 -4662.6 30.3051 -85.9751 33.4032 -4219.45 ENERGY: 1651 2543.6413 3596.0896 5602.5832 9.9325 -89666.2432 1928.8766 0.0000 0.0000 0.0000 -75985.1200 0.0000 -75985.1200 -75985.1200 0.0000 -4493.7089 -4481.2854 329585.6008 -4493.7089 -4481.2854 LINE MINIMIZER BRACKET: DX 1.54627e-06 1.71808e-06 DU -0.00326136 0.000226845 DUDX 54.0963 69.1249 85.8235 PRESSURE: 1652 -4570.6 -109.632 -83.6845 -109.632 -4673.63 29.3885 -83.6845 29.3885 -4236.96 GPRESSURE: 1652 -4561.8 -110.297 -84.3336 -110.82 -4662.61 30.2987 -85.9626 33.3958 -4219.45 ENERGY: 1652 2543.6508 3596.0925 5602.5827 9.9323 -89666.2657 1928.8842 0.0000 0.0000 0.0000 -75985.1233 0.0000 -75985.1233 -75985.1233 0.0000 -4493.7320 -4481.2869 329585.6008 -4493.7320 -4481.2869 LINE MINIMIZER REDUCING GRADIENT FROM 10003.2 TO 10.0032 PRESSURE: 1653 -4575.84 -111.108 -85.1412 -111.108 -4671.9 31.0655 -85.1412 31.0655 -4232.92 GPRESSURE: 1653 -4561.88 -110.823 -85.3429 -113.021 -4655.73 32.1655 -88.0435 34.7893 -4212.14 ENERGY: 1653 2546.0507 3596.3141 5602.4652 10.0242 -89676.8559 1932.0380 0.0000 0.0000 0.0000 -75989.9636 0.0000 -75989.9636 -75989.9636 0.0000 -4493.5524 -4476.5846 329585.6008 -4493.5524 -4476.5846 PRESSURE: 1654 -4583.82 -112.615 -86.6119 -112.615 -4672.83 32.8343 -86.6119 32.8343 -4231.93 GPRESSURE: 1654 -4562.21 -111.379 -86.4292 -115.228 -4649.1 34.1711 -90.2105 36.3012 -4205.43 ENERGY: 1654 2551.6149 3597.5998 5602.4113 10.2255 -89687.6234 1935.4934 0.0000 0.0000 0.0000 -75990.2786 0.0000 -75990.2786 -75990.2786 0.0000 -4496.1919 -4472.2426 329585.6008 -4496.1919 -4472.2426 PRESSURE: 1655 -4607.67 -115.776 -89.2654 -115.776 -4682.47 36.0818 -89.2654 36.0818 -4238.01 GPRESSURE: 1655 -4563.22 -112.633 -88.5013 -119.743 -4636.29 38.003 -94.506 39.0711 -4192.68 ENERGY: 1655 2572.2499 3603.3556 5602.4849 10.9465 -89709.2611 1943.3601 0.0000 0.0000 0.0000 -75976.8642 0.0000 -75976.8642 -75976.8642 0.0000 -4509.3834 -4464.0661 329585.6008 -4509.3834 -4464.0661 LINE MINIMIZER BRACKET: DX 0.00071308 0.00142616 DU -0.314972 13.4144 DUDX -3533.4 2945.19 15960 PRESSURE: 1656 -4580.12 -111.978 -85.9929 -111.978 -4672.23 32.084 -85.9929 32.084 -4232.09 GPRESSURE: 1656 -4562.14 -111.156 -85.965 -114.291 -4652.09 33.312 -89.2802 35.6611 -4208.37 ENERGY: 1656 2548.8067 3596.9102 5602.4271 10.1247 -89683.0154 1933.9532 0.0000 0.0000 0.0000 -75990.7935 0.0000 -75990.7935 -75990.7935 0.0000 -4494.8104 -4474.2002 329585.6008 -4494.8104 -4474.2002 LINE MINIMIZER BRACKET: DX 0.000403039 0.000310041 DU -0.829868 0.514896 DUDX -3533.4 126.961 2945.19 PRESSURE: 1657 -4579.68 -111.897 -85.9148 -111.897 -4672.14 31.9863 -85.9148 31.9863 -4232.13 GPRESSURE: 1657 -4562.14 -111.129 -85.9092 -114.171 -4652.43 33.2007 -89.1606 35.5778 -4208.74 ENERGY: 1657 2548.4857 3596.8353 5602.4300 10.1131 -89682.4008 1933.7573 0.0000 0.0000 0.0000 -75990.7795 0.0000 -75990.7795 -75990.7795 0.0000 -4494.6486 -4474.4379 329585.6008 -4494.6486 -4474.4379 LINE MINIMIZER BRACKET: DX 4.03039e-05 0.000310041 DU -0.0139699 0.514896 DUDX -239.386 126.961 2945.19 PRESSURE: 1658 -4580.06 -111.967 -85.9839 -111.967 -4672.21 32.0744 -85.9839 32.0744 -4232.1 GPRESSURE: 1658 -4562.15 -111.152 -85.9588 -114.275 -4652.13 33.3003 -89.2653 35.6537 -4208.43 ENERGY: 1658 2548.7631 3596.9000 5602.4275 10.1231 -89682.9362 1933.9269 0.0000 0.0000 0.0000 -75990.7957 0.0000 -75990.7957 -75990.7957 0.0000 -4494.7919 -4474.2357 329585.6008 -4494.7919 -4474.2357 LINE MINIMIZER BRACKET: DX 3.49013e-05 5.40256e-06 DU -0.016162 0.00219217 DUDX -239.386 77.9022 126.961 PRESSURE: 1659 -4580.02 -111.961 -85.9778 -111.961 -4672.21 32.0709 -85.9778 32.0709 -4232.11 GPRESSURE: 1659 -4562.14 -111.151 -85.9545 -114.266 -4652.17 33.2953 -89.2556 35.6515 -4208.46 ENERGY: 1659 2548.7350 3596.8934 5602.4277 10.1221 -89682.8834 1933.9099 0.0000 0.0000 0.0000 -75990.7953 0.0000 -75990.7953 -75990.7953 0.0000 -4494.7781 -4474.2566 329585.6008 -4494.7781 -4474.2566 LDB: ============= START OF LOAD BALANCING ============== 38.826 LDB: ============== END OF LOAD BALANCING =============== 38.8261 LDB: =============== DONE WITH MIGRATION ================ 38.8276 LINE MINIMIZER BRACKET: DX 3.49013e-06 5.40256e-06 DU -0.000413725 0.00219217 DUDX 46.1816 77.9022 126.961 Info: useSync: 1 useProxySync: 0 PRESSURE: 1660 -4580.06 -111.967 -85.9839 -111.967 -4672.21 32.0744 -85.9839 32.0744 -4232.1 GPRESSURE: 1660 -4562.15 -111.152 -85.9588 -114.275 -4652.13 33.3003 -89.2652 35.6537 -4208.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2548.7631 3596.9000 5602.4275 10.1231 -89682.9362 1933.9269 0.0000 0.0000 0.0000 -75990.7957 0.0000 -75990.7957 -75990.7957 0.0000 -4494.7919 -4474.2357 329585.6008 -4494.7919 -4474.2357 LINE MINIMIZER REDUCING GRADIENT FROM 10945.5 TO 10.9455 PRESSURE: 1661 -4570.05 -109.737 -86.9782 -109.737 -4660.87 33.3782 -86.9782 33.3782 -4233.58 GPRESSURE: 1661 -4556.43 -109.386 -84.2426 -112.702 -4646.45 35.8477 -89.4142 36.9059 -4214.32 ENERGY: 1661 2546.8680 3597.4598 5602.1774 10.3714 -89689.6334 1936.8752 0.0000 0.0000 0.0000 -75995.8817 0.0000 -75995.8817 -75995.8817 0.0000 -4488.1661 -4472.3976 329585.6008 -4488.1661 -4472.3976 PRESSURE: 1662 -4562.98 -107.508 -87.9492 -107.508 -4652.64 34.5543 -87.9492 34.5543 -4237.98 GPRESSURE: 1662 -4550.96 -107.674 -82.5321 -111.143 -4641.21 38.3077 -89.6015 38.0406 -4220.47 ENERGY: 1662 2547.9243 3599.1408 5601.9832 10.6948 -89696.5191 1940.1413 0.0000 0.0000 0.0000 -75996.6347 0.0000 -75996.6347 -75996.6347 0.0000 -4484.5336 -4470.8803 329585.6008 -4484.5336 -4470.8803 PRESSURE: 1663 -4557.43 -103.222 -89.7772 -103.222 -4644.35 36.713 -89.7772 36.713 -4255.57 GPRESSURE: 1663 -4540.48 -104.541 -79.1126 -108.225 -4630.96 43.0894 -90.048 40.1109 -4233.55 ENERGY: 1663 2558.9217 3605.8673 5601.7618 11.5762 -89710.5078 1947.6904 0.0000 0.0000 0.0000 -75984.6904 0.0000 -75984.6904 -75984.6904 0.0000 -4485.7851 -4468.3276 329585.6008 -4485.7851 -4468.3276 LINE MINIMIZER BRACKET: DX 0.000670866 0.00134173 DU -0.753012 11.9443 DUDX -4371.58 2232.65 15574.6 PRESSURE: 1664 -4565 -108.271 -87.6201 -108.271 -4655 34.1481 -87.6201 34.1481 -4236.17 GPRESSURE: 1664 -4552.74 -108.261 -83.0882 -111.679 -4642.87 37.4701 -89.5288 37.6462 -4218.38 ENERGY: 1664 2547.2449 3598.4570 5602.0416 10.5787 -89694.1872 1939.0184 0.0000 0.0000 0.0000 -75996.8465 0.0000 -75996.8465 -75996.8465 0.0000 -4485.3872 -4471.3286 329585.6008 -4485.3872 -4471.3286 LINE MINIMIZER BRACKET: DX 0.000447652 0.000223214 DU -0.964799 0.211787 DUDX -4371.58 31.0598 2232.65 PRESSURE: 1665 -4565.44 -108.414 -87.5642 -108.414 -4655.52 34.0444 -87.5642 34.0444 -4235.84 GPRESSURE: 1665 -4553.1 -108.369 -83.2109 -111.778 -4643.22 37.281 -89.5246 37.5442 -4217.96 ENERGY: 1665 2547.1481 3598.3348 5602.0540 10.5565 -89693.7227 1938.7976 0.0000 0.0000 0.0000 -75996.8318 0.0000 -75996.8318 -75996.8318 0.0000 -4485.5990 -4471.4233 329585.6008 -4485.5990 -4471.4233 LINE MINIMIZER BRACKET: DX 4.47652e-05 0.000223214 DU -0.0147628 0.211787 DUDX -409.844 31.0598 2232.65 PRESSURE: 1666 -4565.05 -108.291 -87.6087 -108.291 -4655.06 34.1353 -87.6087 34.1353 -4236.14 GPRESSURE: 1666 -4552.78 -108.277 -83.0948 -111.694 -4642.91 37.4493 -89.5228 37.6332 -4218.34 ENERGY: 1666 2547.2347 3598.4446 5602.0428 10.5765 -89694.1484 1938.9963 0.0000 0.0000 0.0000 -75996.8536 0.0000 -75996.8536 -75996.8536 0.0000 -4485.4169 -4471.3470 329585.6008 -4485.4169 -4471.3470 LINE MINIMIZER BRACKET: DX 4.02887e-05 4.47652e-06 DU -0.0218724 0.00710962 DUDX -409.844 -13.0549 31.0598 PRESSURE: 1667 -4565.05 -108.29 -87.6093 -108.29 -4655.05 34.1361 -87.6093 34.1361 -4236.15 GPRESSURE: 1667 -4552.78 -108.276 -83.0937 -111.693 -4642.91 37.4509 -89.5229 37.6339 -4218.35 ENERGY: 1667 2547.2357 3598.4458 5602.0427 10.5767 -89694.1530 1938.9985 0.0000 0.0000 0.0000 -75996.8536 0.0000 -75996.8536 -75996.8536 0.0000 -4485.4148 -4471.3459 329585.6008 -4485.4148 -4471.3459 LINE MINIMIZER BRACKET: DX 4.02887e-05 4.47652e-07 DU -0.0218724 1.32962e-05 DUDX -409.844 -13.0549 -8.64384 PRESSURE: 1668 -4565.05 -108.291 -87.6087 -108.291 -4655.06 34.1353 -87.6087 34.1353 -4236.14 GPRESSURE: 1668 -4552.78 -108.277 -83.0948 -111.694 -4642.91 37.4493 -89.5228 37.6332 -4218.34 ENERGY: 1668 2547.2347 3598.4446 5602.0428 10.5765 -89694.1484 1938.9963 0.0000 0.0000 0.0000 -75996.8536 0.0000 -75996.8536 -75996.8536 0.0000 -4485.4169 -4471.3470 329585.6008 -4485.4169 -4471.3470 LINE MINIMIZER REDUCING GRADIENT FROM 10689 TO 10.689 PRESSURE: 1669 -4554.44 -106.236 -90.1216 -106.236 -4642.06 29.2454 -90.1216 29.2454 -4205.61 GPRESSURE: 1669 -4548.79 -107.888 -83.0548 -110.393 -4638.65 32.9719 -90.595 32.341 -4198.24 ENERGY: 1669 2542.6359 3599.3304 5601.6560 10.5847 -89697.5814 1941.3091 0.0000 0.0000 0.0000 -76002.0653 0.0000 -76002.0653 -76002.0653 0.0000 -4467.3695 -4461.8941 329585.6008 -4467.3695 -4461.8941 PRESSURE: 1670 -4546.34 -104.29 -92.532 -104.29 -4631.8 24.1355 -92.532 24.1355 -4177.57 GPRESSURE: 1670 -4544.72 -107.644 -82.9284 -109.212 -4634.54 28.315 -91.5868 26.8527 -4178.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2540.8173 3601.2296 5601.3282 10.6694 -89700.9738 1943.9505 0.0000 0.0000 0.0000 -76002.9788 0.0000 -76002.9788 -76002.9788 0.0000 -4451.9033 -4452.4350 329585.6008 -4451.9033 -4452.4350 PRESSURE: 1671 -4538.59 -100.406 -97.3339 -100.406 -4620 13.623 -97.3339 13.623 -4129.85 GPRESSURE: 1671 -4537.15 -107.264 -82.7126 -106.89 -4627.3 18.7576 -93.6721 15.6095 -4138.28 ENERGY: 1671 2545.5332 3608.0673 5600.8522 11.0717 -89708.3316 1950.2753 0.0000 0.0000 0.0000 -75992.5318 0.0000 -75992.5318 -75992.5318 0.0000 -4429.4789 -4434.2449 329585.6008 -4429.4789 -4434.2449 LINE MINIMIZER BRACKET: DX 0.000674308 0.00134862 DU -0.913436 10.447 DUDX -4549.04 1610.6 14026.4 PRESSURE: 1672 -4548.32 -104.804 -91.8985 -104.804 -4634.31 25.5236 -91.8985 25.5236 -4184.91 GPRESSURE: 1672 -4545.87 -107.69 -82.9816 -109.516 -4635.64 29.5733 -91.3407 28.342 -4183.52 ENERGY: 1672 2541.0362 3600.6136 5601.4113 10.6388 -89700.0575 1943.1999 0.0000 0.0000 0.0000 -76003.1577 0.0000 -76003.1577 -76003.1577 0.0000 -4455.8503 -4455.0084 329585.6008 -4455.8503 -4455.0084 LINE MINIMIZER BRACKET: DX 0.000491179 0.00018313 DU -1.09238 0.178943 DUDX -4549.04 -64.6767 1610.6 PRESSURE: 1673 -4548.09 -104.753 -91.9726 -104.753 -4634.05 25.3728 -91.9726 25.3728 -4184.17 GPRESSURE: 1673 -4545.73 -107.687 -82.9877 -109.487 -4635.53 29.4353 -91.3759 28.1797 -4182.97 ENERGY: 1673 2541.0051 3600.6719 5601.4028 10.6416 -89700.1431 1943.2738 0.0000 0.0000 0.0000 -76003.1480 0.0000 -76003.1480 -76003.1480 0.0000 -4455.4398 -4454.7432 329585.6008 -4455.4398 -4454.7432 LINE MINIMIZER BRACKET: DX 0.000491179 1.8313e-05 DU -1.09238 0.00974809 DUDX -4549.04 -64.6767 102.856 PRESSURE: 1674 -4548.3 -104.798 -91.9042 -104.798 -4634.29 25.5071 -91.9042 25.5071 -4184.83 GPRESSURE: 1674 -4545.86 -107.689 -82.9804 -109.512 -4635.63 29.5579 -91.3426 28.3242 -4183.46 ENERGY: 1674 2541.0330 3600.6194 5601.4105 10.6390 -89700.0650 1943.2073 0.0000 0.0000 0.0000 -76003.1558 0.0000 -76003.1558 -76003.1558 0.0000 -4455.8079 -4454.9807 329585.6008 -4455.8079 -4454.9807 LINE MINIMIZER BRACKET: DX 0.000491179 1.8313e-06 DU -1.09238 0.00189224 DUDX -4549.04 -64.6767 -47.9092 PRESSURE: 1675 -4548.32 -104.804 -91.8985 -104.804 -4634.31 25.5236 -91.8985 25.5236 -4184.91 GPRESSURE: 1675 -4545.87 -107.69 -82.9816 -109.516 -4635.64 29.5733 -91.3407 28.342 -4183.52 ENERGY: 1675 2541.0362 3600.6136 5601.4113 10.6388 -89700.0575 1943.1999 0.0000 0.0000 0.0000 -76003.1577 0.0000 -76003.1577 -76003.1577 0.0000 -4455.8503 -4455.0084 329585.6008 -4455.8503 -4455.0084 LINE MINIMIZER REDUCING GRADIENT FROM 9052.81 TO 9.05281 PRESSURE: 1676 -4542.61 -103.116 -94.0438 -103.116 -4629.81 27.9519 -94.0438 27.9519 -4184.84 GPRESSURE: 1676 -4542.11 -105.937 -85.2583 -107.092 -4632.59 32.037 -94.3339 28.8629 -4184.13 ENERGY: 1676 2540.8264 3601.7208 5600.9799 10.5545 -89707.5531 1945.7426 0.0000 0.0000 0.0000 -76007.7290 0.0000 -76007.7290 -76007.7290 0.0000 -4452.4217 -4452.9457 329585.6008 -4452.4217 -4452.9457 PRESSURE: 1677 -4539.34 -101.419 -96.1063 -101.419 -4627.62 30.2281 -96.1063 30.2281 -4187.29 GPRESSURE: 1677 -4538.61 -104.168 -87.493 -104.66 -4629.68 34.3272 -97.311 29.2096 -4185.09 ENERGY: 1677 2543.2794 3603.6923 5600.6125 10.6005 -89715.1759 1948.5554 0.0000 0.0000 0.0000 -76008.4359 0.0000 -76008.4359 -76008.4359 0.0000 -4451.4156 -4451.1294 329585.6008 -4451.4156 -4451.1294 PRESSURE: 1678 -4539.55 -98.3488 -99.9185 -98.3488 -4630.21 34.6508 -99.9185 34.6508 -4199.3 GPRESSURE: 1678 -4531.8 -100.93 -91.8281 -100.104 -4624.33 38.716 -103.165 29.6789 -4187.63 ENERGY: 1678 2556.1552 3610.2310 5600.0751 11.0873 -89730.5639 1955.0267 0.0000 0.0000 0.0000 -75997.9887 0.0000 -75997.9887 -75997.9887 0.0000 -4456.3548 -4447.9210 329585.6008 -4456.3548 -4447.9210 LINE MINIMIZER BRACKET: DX 0.000722239 0.00144448 DU -0.706915 10.4472 DUDX -3653.97 1751.19 12598.9 PRESSURE: 1679 -4540.11 -101.939 -95.4559 -101.939 -4628 29.5206 -95.4559 29.5206 -4186.23 GPRESSURE: 1679 -4539.69 -104.712 -86.7832 -105.419 -4630.54 33.6199 -96.3598 29.1242 -4184.75 ENERGY: 1679 2542.2029 3602.9657 5600.7233 10.5715 -89712.6950 1947.6233 0.0000 0.0000 0.0000 -76008.6083 0.0000 -76008.6083 -76008.6083 0.0000 -4451.4490 -4451.6588 329585.6008 -4451.4490 -4451.6588 LDB: ============= START OF LOAD BALANCING ============== 39.024 LDB: Largest compute 2863 load 0.021566 is 13.0% of average load 0.166508 LDB: Average compute 0.005474 is 3.3% of average load 0.166508 LDB: TIME 39.0261 LOAD: AVG 0.166508 MAX 0.180469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.04 MB LDB: TIME 39.0283 LOAD: AVG 0.166508 MAX 0.180469 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3670.04 MB LDB: TIME 39.0323 LOAD: AVG 0.166508 MAX 0.175712 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3670.04 MB LDB: ============== END OF LOAD BALANCING =============== 39.0349 LDB: =============== DONE WITH MIGRATION ================ 39.0373 LINE MINIMIZER BRACKET: DX 0.000490593 0.000231646 DU -0.879272 0.172357 DUDX -3653.97 16.8176 1751.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 1680 -4540.32 -102.054 -95.3136 -102.054 -4628.14 29.3514 -95.3136 29.3514 -4186.04 GPRESSURE: 1680 -4539.94 -104.832 -86.626 -105.583 -4630.74 33.4496 -96.1551 29.0858 -4184.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2542.0101 3602.8233 5600.7476 10.5671 -89712.1807 1947.4296 0.0000 0.0000 0.0000 -76008.6031 0.0000 -76008.6031 -76008.6031 0.0000 -4451.4990 -4451.7849 329585.6008 -4451.4990 -4451.7849 LINE MINIMIZER BRACKET: DX 4.90593e-05 0.000231646 DU -0.00513867 0.172357 DUDX -350.399 16.8176 1751.19 PRESSURE: 1681 -4540.14 -101.947 -95.4448 -101.947 -4628.02 29.5038 -95.4448 29.5038 -4186.21 GPRESSURE: 1681 -4539.72 -104.721 -86.7704 -105.432 -4630.56 33.6031 -96.3419 29.1207 -4184.74 ENERGY: 1681 2542.1831 3602.9513 5600.7257 10.5710 -89712.6437 1947.6039 0.0000 0.0000 0.0000 -76008.6087 0.0000 -76008.6087 -76008.6087 0.0000 -4451.4536 -4451.6717 329585.6008 -4451.4536 -4451.6717 LINE MINIMIZER BRACKET: DX 4.41533e-05 4.90593e-06 DU -0.00556219 0.000423516 DUDX -350.399 -19.9055 16.8176 PRESSURE: 1682 -4540.14 -101.944 -95.446 -101.944 -4628.02 29.5049 -95.446 29.5049 -4186.21 GPRESSURE: 1682 -4539.72 -104.718 -86.7718 -105.429 -4630.56 33.6041 -96.3438 29.1204 -4184.74 ENERGY: 1682 2542.1851 3602.9528 5600.7255 10.5710 -89712.6514 1947.6058 0.0000 0.0000 0.0000 -76008.6113 0.0000 -76008.6113 -76008.6113 0.0000 -4451.4562 -4451.6735 329585.6008 -4451.4562 -4451.6735 LINE MINIMIZER BRACKET: DX 4.90593e-07 4.41533e-06 DU -0.00259805 0.00302156 DUDX -19.9055 -16.1913 16.8176 PRESSURE: 1683 -4540.13 -101.942 -95.4464 -101.942 -4628.02 29.5071 -95.4464 29.5071 -4186.21 GPRESSURE: 1683 -4539.72 -104.716 -86.7723 -105.427 -4630.56 33.6065 -96.3449 29.1216 -4184.74 ENERGY: 1683 2542.1869 3602.9541 5600.7252 10.5711 -89712.6554 1947.6076 0.0000 0.0000 0.0000 -76008.6105 0.0000 -76008.6105 -76008.6105 0.0000 -4451.4550 -4451.6716 329585.6008 -4451.4550 -4451.6716 LINE MINIMIZER BRACKET: DX 4.90593e-07 4.41533e-07 DU -0.00259805 0.000742636 DUDX -19.9055 -16.1913 -12.89 PRESSURE: 1684 -4540.14 -101.944 -95.446 -101.944 -4628.02 29.5049 -95.446 29.5049 -4186.21 GPRESSURE: 1684 -4539.72 -104.718 -86.7718 -105.429 -4630.56 33.6041 -96.3438 29.1204 -4184.74 ENERGY: 1684 2542.1851 3602.9528 5600.7255 10.5710 -89712.6514 1947.6058 0.0000 0.0000 0.0000 -76008.6113 0.0000 -76008.6113 -76008.6113 0.0000 -4451.4562 -4451.6735 329585.6008 -4451.4562 -4451.6735 LINE MINIMIZER REDUCING GRADIENT FROM 10023.6 TO 10.0236 PRESSURE: 1685 -4543.78 -105.186 -94.264 -105.186 -4628.7 27.2149 -94.264 27.2149 -4194.55 GPRESSURE: 1685 -4543.36 -108.315 -86.429 -107.452 -4628.61 30.7032 -95.3056 25.419 -4190.27 ENERGY: 1685 2543.4880 3603.7138 5600.3497 10.5735 -89721.8650 1950.4364 0.0000 0.0000 0.0000 -76013.3036 0.0000 -76013.3036 -76013.3036 0.0000 -4455.6764 -4454.0810 329585.6008 -4455.6764 -4454.0810 PRESSURE: 1686 -4550.03 -108.501 -92.9543 -108.501 -4631.71 24.9853 -92.9543 24.9853 -4205.51 GPRESSURE: 1686 -4547.27 -112.006 -85.9712 -109.572 -4626.64 27.9222 -94.1742 21.8342 -4196.06 ENERGY: 1686 2547.5381 3605.4675 5600.0262 10.6415 -89731.1406 1953.5670 0.0000 0.0000 0.0000 -76013.9002 0.0000 -76013.9002 -76013.9002 0.0000 -4462.4161 -4456.6570 329585.6008 -4462.4161 -4456.6570 PRESSURE: 1687 -4570.67 -115.426 -90.3147 -115.426 -4645.47 19.9498 -90.3147 19.9498 -4235.03 GPRESSURE: 1687 -4556.13 -119.737 -85.0999 -114.186 -4623.4 21.9278 -91.9942 14.2218 -4208.24 ENERGY: 1687 2563.9040 3611.9493 5599.5377 10.9771 -89750.1351 1960.7639 0.0000 0.0000 0.0000 -76003.0031 0.0000 -76003.0031 -76003.0031 0.0000 -4483.7246 -4462.5884 329585.6008 -4483.7246 -4462.5884 LINE MINIMIZER BRACKET: DX 0.000672295 0.00134459 DU -0.596567 10.8971 DUDX -3991 2057.95 14235.1 PRESSURE: 1688 -4547.57 -107.357 -93.4286 -107.357 -4630.39 25.7943 -93.4286 25.7943 -4201.35 GPRESSURE: 1688 -4545.89 -110.729 -86.1468 -108.84 -4627.33 28.9177 -94.5855 23.1141 -4193.97 ENERGY: 1688 2545.8107 3604.7421 5600.1333 10.6103 -89727.8882 1952.4387 0.0000 0.0000 0.0000 -76014.1532 0.0000 -76014.1532 -76014.1532 0.0000 -4459.7700 -4455.7319 329585.6008 -4459.7700 -4455.7319 LINE MINIMIZER BRACKET: DX 0.000437422 0.000234874 DU -0.849621 0.253054 DUDX -3991 -57.6393 2057.95 PRESSURE: 1689 -4547.8 -107.476 -93.3792 -107.476 -4630.49 25.711 -93.3792 25.711 -4201.77 GPRESSURE: 1689 -4546.03 -110.861 -86.1275 -108.919 -4627.25 28.8162 -94.5415 22.9839 -4194.2 ENERGY: 1689 2545.9683 3604.8092 5600.1223 10.6130 -89728.2149 1952.5499 0.0000 0.0000 0.0000 -76014.1522 0.0000 -76014.1522 -76014.1522 0.0000 -4460.0228 -4455.8257 329585.6008 -4460.0228 -4455.8257 LINE MINIMIZER BRACKET: DX 0.000437422 2.34874e-05 DU -0.849621 0.000978303 DUDX -3991 -57.6393 153.771 PRESSURE: 1690 -4547.64 -107.389 -93.4123 -107.389 -4630.42 25.7648 -93.4123 25.7648 -4201.47 GPRESSURE: 1690 -4545.94 -110.765 -86.1396 -108.86 -4627.31 28.8829 -94.5707 23.0705 -4194.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2545.8561 3604.7614 5600.1301 10.6111 -89727.9849 1952.4709 0.0000 0.0000 0.0000 -76014.1553 0.0000 -76014.1553 -76014.1553 0.0000 -4459.8452 -4455.7614 329585.6008 -4459.8452 -4455.7614 LINE MINIMIZER BRACKET: DX 6.81727e-06 1.66701e-05 DU -0.00204132 0.00301962 DUDX -57.6393 3.69462 153.771 LINE MINIMIZER REDUCING GRADIENT FROM 11155.4 TO 11.1554 PRESSURE: 1691 -4550.22 -105.893 -92.4911 -105.893 -4624.25 26.4989 -92.4911 26.4989 -4198.32 GPRESSURE: 1691 -4549.52 -110.082 -86.7459 -106.596 -4621.19 27.984 -93.5103 22.4903 -4194 ENERGY: 1691 2545.3326 3604.2820 5599.8335 10.4858 -89733.9909 1955.0840 0.0000 0.0000 0.0000 -76018.9729 0.0000 -76018.9729 -76018.9729 0.0000 -4457.5971 -4454.9043 329585.6008 -4457.5971 -4454.9043 PRESSURE: 1692 -4555.9 -104.41 -91.5818 -104.41 -4621.15 27.0882 -91.5818 27.0882 -4197.95 GPRESSURE: 1692 -4553.57 -109.477 -87.386 -104.407 -4615.55 26.9839 -92.499 21.8167 -4194.2 ENERGY: 1692 2547.7600 3604.8311 5599.5872 10.4131 -89740.2672 1958.0349 0.0000 0.0000 0.0000 -76019.6409 0.0000 -76019.6409 -76019.6409 0.0000 -4458.3352 -4454.4407 329585.6008 -4458.3352 -4454.4407 PRESSURE: 1693 -4575.7 -101.798 -89.4116 -101.798 -4623.43 28.2965 -89.4116 28.2965 -4205.14 GPRESSURE: 1693 -4562.15 -108.787 -88.4394 -100.54 -4604.95 25.1372 -90.2569 20.5905 -4194.91 ENERGY: 1693 2561.4997 3609.0136 5599.2435 10.4215 -89753.0795 1964.9884 0.0000 0.0000 0.0000 -76007.9127 0.0000 -76007.9127 -76007.9127 0.0000 -4468.0878 -4454.0027 329585.6008 -4468.0878 -4454.0027 LINE MINIMIZER BRACKET: DX 0.000630907 0.00126181 DU -0.667977 11.7282 DUDX -4344.95 2482.18 16227.5 PRESSURE: 1694 -4553.64 -104.898 -91.9543 -104.898 -4621.99 26.8722 -91.9543 26.8722 -4197.77 GPRESSURE: 1694 -4552.18 -109.647 -87.2118 -105.136 -4617.58 27.32 -92.9061 22.04 -4194.1 ENERGY: 1694 2546.5730 3604.5216 5599.6678 10.4327 -89738.0903 1956.9616 0.0000 0.0000 0.0000 -76019.9336 0.0000 -76019.9336 -76019.9336 0.0000 -4457.7999 -4454.6208 329585.6008 -4457.7999 -4454.6208 LINE MINIMIZER BRACKET: DX 0.000409775 0.000221131 DU -0.960632 0.292654 DUDX -4344.95 87.043 2482.18 PRESSURE: 1695 -4553.23 -104.981 -91.9971 -104.981 -4622.17 26.8389 -91.9971 26.8389 -4197.78 GPRESSURE: 1695 -4551.9 -109.673 -87.1524 -105.265 -4617.94 27.3911 -92.955 22.0881 -4194.1 ENERGY: 1695 2546.3929 3604.4781 5599.6834 10.4370 -89737.6790 1956.7674 0.0000 0.0000 0.0000 -76019.9202 0.0000 -76019.9202 -76019.9202 0.0000 -4457.7275 -4454.6462 329585.6008 -4457.7275 -4454.6462 LINE MINIMIZER BRACKET: DX 4.09775e-05 0.000221131 DU -0.0133487 0.292654 DUDX -356.525 87.043 2482.18 PRESSURE: 1696 -4553.59 -104.904 -91.9587 -104.904 -4622.01 26.8622 -91.9587 26.8622 -4197.77 GPRESSURE: 1696 -4552.15 -109.647 -87.2058 -105.147 -4617.61 27.3211 -92.911 22.0388 -4194.1 ENERGY: 1696 2546.5534 3604.5168 5599.6694 10.4331 -89738.0444 1956.9411 0.0000 0.0000 0.0000 -76019.9305 0.0000 -76019.9305 -76019.9305 0.0000 -4457.7888 -4454.6205 329585.6008 -4457.7888 -4454.6205 LINE MINIMIZER BRACKET: DX 4.32027e-06 0.000221131 DU -0.00303047 0.292654 DUDX 40.2868 87.043 2482.18 PRESSURE: 1697 -4553.64 -104.898 -91.9543 -104.898 -4621.99 26.8722 -91.9543 26.8722 -4197.77 GPRESSURE: 1697 -4552.18 -109.647 -87.2118 -105.136 -4617.58 27.32 -92.9061 22.04 -4194.1 ENERGY: 1697 2546.5730 3604.5216 5599.6678 10.4327 -89738.0902 1956.9616 0.0000 0.0000 0.0000 -76019.9336 0.0000 -76019.9336 -76019.9336 0.0000 -4457.7999 -4454.6208 329585.6008 -4457.7999 -4454.6208 LINE MINIMIZER REDUCING GRADIENT FROM 10630.9 TO 10.6309 PRESSURE: 1698 -4552.3 -107.217 -86.0627 -107.217 -4619.08 28.5315 -86.0627 28.5315 -4195.09 GPRESSURE: 1698 -4553.27 -111.559 -84.1641 -106.662 -4618.83 30.0914 -89.005 24.279 -4195.16 ENERGY: 1698 2543.8154 3602.6267 5599.4012 10.3917 -89740.4213 1959.4848 0.0000 0.0000 0.0000 -76024.7015 0.0000 -76024.7015 -76024.7015 0.0000 -4455.4891 -4455.7523 329585.6008 -4455.4891 -4455.7523 PRESSURE: 1699 -4553.68 -109.641 -80.043 -109.641 -4618.94 30.0042 -80.043 30.0042 -4195.14 GPRESSURE: 1699 -4554.55 -113.628 -81.0338 -108.329 -4620.36 32.7524 -85.0309 26.3835 -4196.47 ENERGY: 1699 2543.9304 3601.5829 5599.2021 10.4504 -89742.9017 1962.3231 0.0000 0.0000 0.0000 -76025.4128 0.0000 -76025.4128 -76025.4128 0.0000 -4455.9204 -4457.1252 329585.6008 -4455.9204 -4457.1252 PRESSURE: 1700 -4564.58 -114.445 -67.5949 -114.445 -4626.11 32.389 -67.5949 32.389 -4203.17 GPRESSURE: 1700 -4557.66 -117.859 -74.4898 -111.723 -4623.41 37.6789 -76.8401 30.1499 -4199.57 TIMING: 1700 CPU: 17.5571, 0.0100594/step Wall: 17.5571, 0.0100594/step, 0.00642684 hours remaining, 3670.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 2552.8087 3602.0515 5599.0086 10.8677 -89748.0062 1968.9811 0.0000 0.0000 0.0000 -76014.2885 0.0000 -76014.2885 -76014.2885 0.0000 -4464.6197 -4460.2127 329585.6008 -4464.6197 -4460.2127 LINE MINIMIZER BRACKET: DX 0.000637888 0.00127578 DU -0.711341 11.1244 DUDX -4232.71 2187.27 15123.7 PRESSURE: 1701 -4552.89 -108.837 -82.0267 -108.837 -4618.67 29.5292 -82.0267 29.5292 -4194.81 GPRESSURE: 1701 -4554.07 -112.938 -82.0571 -107.773 -4619.82 31.8765 -86.3301 25.6928 -4196 ENERGY: 1701 2543.5739 3601.8342 5599.2605 10.4199 -89742.0507 1961.3478 0.0000 0.0000 0.0000 -76025.6145 0.0000 -76025.6145 -76025.6145 0.0000 -4455.4592 -4456.6283 329585.6008 -4455.4592 -4456.6283 LINE MINIMIZER BRACKET: DX 0.000426644 0.000211244 DU -0.912975 0.201634 DUDX -4232.71 58.5841 2187.27 PRESSURE: 1702 -4552.79 -108.681 -82.4325 -108.681 -4618.66 29.441 -82.4325 29.441 -4194.77 GPRESSURE: 1702 -4554 -112.805 -82.2683 -107.665 -4619.72 31.7094 -86.5982 25.5619 -4195.89 ENERGY: 1702 2543.5402 3601.8963 5599.2732 10.4151 -89741.8871 1961.1550 0.0000 0.0000 0.0000 -76025.6072 0.0000 -76025.6072 -76025.6072 0.0000 -4455.4097 -4456.5368 329585.6008 -4455.4097 -4456.5368 LINE MINIMIZER BRACKET: DX 4.26644e-05 0.000211244 DU -0.0072285 0.201634 DUDX -370.912 58.5841 2187.27 PRESSURE: 1703 -4552.89 -108.819 -82.0804 -108.819 -4618.67 29.5182 -82.0804 29.5182 -4194.81 GPRESSURE: 1703 -4554.07 -112.924 -82.0856 -107.761 -4619.81 31.8547 -86.3662 25.6764 -4195.99 ENERGY: 1703 2543.5688 3601.8420 5599.2621 10.4192 -89742.0362 1961.3229 0.0000 0.0000 0.0000 -76025.6210 0.0000 -76025.6210 -76025.6210 0.0000 -4455.4598 -4456.6239 329585.6008 -4455.4598 -4456.6239 LINE MINIMIZER BRACKET: DX 3.71834e-05 5.48099e-06 DU -0.0138081 0.00657961 DUDX -370.912 3.40739 58.5841 LINE MINIMIZER REDUCING GRADIENT FROM 9891.96 TO 9.89196 PRESSURE: 1704 -4552.66 -105.957 -82.834 -105.957 -4621.89 27.2392 -82.834 27.2392 -4201.77 GPRESSURE: 1704 -4553.3 -108.261 -83.2139 -103.053 -4621.65 31.0956 -88.748 24.7443 -4199.73 ENERGY: 1704 2543.2216 3599.7395 5598.9048 10.4415 -89746.3480 1963.6633 0.0000 0.0000 0.0000 -76030.3773 0.0000 -76030.3773 -76030.3773 0.0000 -4458.7732 -4458.2288 329585.6008 -4458.7732 -4458.2288 PRESSURE: 1705 -4554.8 -103.083 -83.4034 -103.083 -4627.64 24.83 -83.4034 24.83 -4211.09 GPRESSURE: 1705 -4552.61 -103.635 -84.2386 -98.3718 -4623.67 30.258 -91.0585 23.7165 -4203.56 ENERGY: 1705 2545.1837 3598.4776 5598.6014 10.5202 -89750.7552 1966.2955 0.0000 0.0000 0.0000 -76031.6769 0.0000 -76031.6769 -76031.6769 0.0000 -4464.5103 -4459.9462 329585.6008 -4464.5103 -4459.9462 PRESSURE: 1706 -4566.32 -97.4634 -84.1329 -97.4634 -4646.77 19.5122 -84.1329 19.5122 -4237.35 GPRESSURE: 1706 -4551.56 -94.6384 -86.1663 -89.2532 -4628.33 28.2321 -95.6042 21.2602 -4211.93 ENERGY: 1706 2556.0582 3598.4793 5598.1538 10.8463 -89760.0726 1972.4650 0.0000 0.0000 0.0000 -76024.0700 0.0000 -76024.0700 -76024.0700 0.0000 -4483.4821 -4463.9418 329585.6008 -4483.4821 -4463.9418 LINE MINIMIZER BRACKET: DX 0.000654617 0.00130923 DU -1.29956 7.60685 DUDX -4644.87 617.478 11211.8 PRESSURE: 1707 -4554.41 -103.42 -83.334 -103.42 -4626.83 25.1293 -83.334 25.1293 -4209.87 GPRESSURE: 1707 -4552.67 -104.178 -84.1102 -98.9222 -4623.44 30.3673 -90.7776 23.8507 -4203.11 ENERGY: 1707 2544.8301 3598.5833 5598.6346 10.5080 -89750.2267 1965.9678 0.0000 0.0000 0.0000 -76031.7031 0.0000 -76031.7031 -76031.7031 0.0000 -4463.7024 -4459.7368 329585.6008 -4463.7024 -4459.7368 LINE MINIMIZER BRACKET: DX 0.000576965 7.76525e-05 DU -1.32574 0.0261813 DUDX -4644.87 -7.83649 617.478 LINE MINIMIZER REDUCING GRADIENT FROM 9694.47 TO 9.69447 PRESSURE: 1708 -4563.65 -99.5621 -83.389 -99.5621 -4636.53 25.2027 -83.389 25.2027 -4205.77 GPRESSURE: 1708 -4555.03 -100.344 -82.0112 -94.9607 -4625.3 27.8001 -87.7459 22.2016 -4194.75 ENERGY: 1708 2547.0932 3597.7369 5598.0616 10.4428 -89757.5523 1967.8477 0.0000 0.0000 0.0000 -76036.3701 0.0000 -76036.3701 -76036.3701 0.0000 -4468.6472 -4458.3610 329585.6008 -4468.6472 -4458.3610 PRESSURE: 1709 -4575.36 -95.6717 -83.34 -95.6717 -4649.02 25.129 -83.34 25.129 -4204.2 GPRESSURE: 1709 -4557.61 -96.495 -79.8487 -90.9962 -4627.75 25.1446 -84.6722 20.4441 -4186.76 ENERGY: 1709 2551.5022 3597.7331 5597.5330 10.4193 -89765.2075 1970.0146 0.0000 0.0000 0.0000 -76038.0052 0.0000 -76038.0052 -76038.0052 0.0000 -4476.1935 -4457.3725 329585.6008 -4476.1935 -4457.3725 PRESSURE: 1710 -4605.51 -88.3418 -82.9371 -88.3418 -4680.53 25.0211 -82.9371 25.0211 -4207.87 GPRESSURE: 1710 -4562.72 -89.285 -75.3469 -83.5485 -4632.51 20.0174 -78.3987 17.0675 -4171.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2566.7853 3600.2619 5596.6106 10.4953 -89780.5684 1975.2342 0.0000 0.0000 0.0000 -76031.1811 0.0000 -76031.1811 -76031.1811 0.0000 -4497.9703 -4455.4477 329585.6008 -4497.9703 -4455.4477 LINE MINIMIZER BRACKET: DX 0.0006519 0.0013038 DU -1.63512 6.8241 DUDX -4733.29 245.72 10285.3 PRESSURE: 1711 -4574.07 -96.0682 -83.3613 -96.0682 -4647.62 25.1291 -83.3613 25.1291 -4204.23 GPRESSURE: 1711 -4557.33 -96.8853 -80.0784 -91.3991 -4627.45 25.4009 -84.9919 20.6102 -4187.53 ENERGY: 1711 2550.9646 3597.6955 5597.5839 10.4198 -89764.4116 1969.7848 0.0000 0.0000 0.0000 -76037.9630 0.0000 -76037.9630 -76037.9630 0.0000 -4475.3037 -4457.4340 329585.6008 -4475.3037 -4457.4340 LINE MINIMIZER BRACKET: DX 6.519e-05 0.0013038 DU -0.0421903 6.8241 DUDX -253.15 245.72 10285.3 PRESSURE: 1712 -4575.17 -95.7367 -83.3598 -95.7367 -4648.82 25.128 -83.3598 25.128 -4204.2 GPRESSURE: 1712 -4557.56 -96.559 -79.8966 -91.0631 -4627.7 25.1778 -84.7329 20.4671 -4186.86 ENERGY: 1712 2551.4270 3597.7274 5597.5400 10.4193 -89765.0926 1969.9828 0.0000 0.0000 0.0000 -76037.9960 0.0000 -76037.9960 -76037.9960 0.0000 -4476.0634 -4457.3745 329585.6008 -4476.0634 -4457.3745 LINE MINIMIZER BRACKET: DX 8.96984e-06 0.0013038 DU -0.0091933 6.8241 DUDX 177.092 245.72 10285.3 PRESSURE: 1713 -4575.36 -95.6717 -83.34 -95.6717 -4649.02 25.129 -83.34 25.129 -4204.2 GPRESSURE: 1713 -4557.61 -96.495 -79.8487 -90.9962 -4627.75 25.1446 -84.6722 20.4441 -4186.76 ENERGY: 1713 2551.5022 3597.7331 5597.5330 10.4193 -89765.2075 1970.0146 0.0000 0.0000 0.0000 -76038.0052 0.0000 -76038.0052 -76038.0052 0.0000 -4476.1935 -4457.3725 329585.6008 -4476.1935 -4457.3725 LINE MINIMIZER REDUCING GRADIENT FROM 11590.9 TO 11.5909 PRESSURE: 1714 -4579.99 -101.092 -80.4524 -101.092 -4644.31 22.398 -80.4524 22.398 -4213.21 GPRESSURE: 1714 -4556.91 -103.182 -78.0756 -97.6529 -4622.13 21.4247 -80.4485 17.5489 -4194.69 ENERGY: 1714 2551.0200 3597.3748 5596.9228 10.3747 -89771.5240 1973.0829 0.0000 0.0000 0.0000 -76042.7487 0.0000 -76042.7487 -76042.7487 0.0000 -4479.1691 -4457.9116 329585.6008 -4479.1691 -4457.9116 PRESSURE: 1715 -4587.58 -106.591 -77.4039 -106.591 -4642.39 19.6345 -77.4039 19.6345 -4224.98 GPRESSURE: 1715 -4556.45 -109.973 -76.2356 -104.387 -4616.67 17.7144 -76.1828 14.638 -4202.79 ENERGY: 1715 2553.3845 3597.9393 5596.3992 10.4210 -89777.9315 1976.4954 0.0000 0.0000 0.0000 -76043.2920 0.0000 -76043.2920 -76043.2920 0.0000 -4484.9806 -4458.6363 329585.6008 -4484.9806 -4458.6363 PRESSURE: 1716 -4611.23 -117.369 -70.5193 -117.369 -4647.13 13.8268 -70.5193 13.8268 -4257.46 GPRESSURE: 1716 -4555.85 -123.392 -72.0529 -117.64 -4606.4 10.1218 -67.2222 8.58424 -4220.18 ENERGY: 1716 2566.6803 3601.8452 5595.6270 10.7953 -89791.1811 1984.3869 0.0000 0.0000 0.0000 -76031.8464 0.0000 -76031.8464 -76031.8464 0.0000 -4505.2738 -4460.8060 329585.6008 -4505.2738 -4460.8060 LINE MINIMIZER BRACKET: DX 0.000582431 0.00116486 DU -0.543299 11.4456 DUDX -4497.86 2629.41 17025.2 PRESSURE: 1717 -4584.49 -104.546 -78.5883 -104.546 -4642.76 20.7015 -78.5883 20.7015 -4220.26 GPRESSURE: 1717 -4556.65 -107.448 -76.9634 -101.885 -4618.67 19.1259 -77.8044 15.7571 -4199.73 ENERGY: 1717 2552.1802 3597.6234 5596.5821 10.3932 -89775.5536 1975.1954 0.0000 0.0000 0.0000 -76043.5793 0.0000 -76043.5793 -76043.5793 0.0000 -4482.5031 -4458.3476 329585.6008 -4482.5031 -4458.3476 LINE MINIMIZER BRACKET: DX 0.000367474 0.000214957 DU -0.830596 0.287297 DUDX -4497.86 -5.80166 2629.41 LINE MINIMIZER REDUCING GRADIENT FROM 10597.8 TO 10.5978 PRESSURE: 1718 -4570.72 -101.317 -81.7202 -101.317 -4630.12 19.196 -81.7202 19.196 -4206.16 GPRESSURE: 1718 -4549.38 -104.163 -81.9856 -99.6126 -4615.58 18.699 -81.9937 15.9313 -4196.09 ENERGY: 1718 2548.2812 3597.4452 5596.1237 10.3952 -89778.1993 1977.7936 0.0000 0.0000 0.0000 -76048.1603 0.0000 -76048.1603 -76048.1603 0.0000 -4469.0015 -4453.6820 329585.6008 -4469.0015 -4453.6820 PRESSURE: 1719 -4559.66 -98.0426 -84.6552 -98.0426 -4620.18 17.5788 -84.6552 17.5788 -4194.8 GPRESSURE: 1719 -4542.32 -100.882 -86.9094 -97.3198 -4612.8 18.2148 -86.0997 16.0209 -4192.79 ENERGY: 1719 2546.9154 3598.1521 5595.7520 10.4615 -89781.0441 1980.6901 0.0000 0.0000 0.0000 -76049.0730 0.0000 -76049.0730 -76049.0730 0.0000 -4458.2105 -4449.3036 329585.6008 -4458.2105 -4449.3036 PRESSURE: 1720 -4545.56 -91.3362 -89.9853 -91.3362 -4608.15 14.2357 -89.9853 14.2357 -4179.51 GPRESSURE: 1720 -4528.73 -94.2843 -96.4791 -92.6449 -4607.9 17.2333 -94.1087 16.1449 -4186.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2551.7760 3602.2259 5595.2694 10.7886 -89787.0488 1987.4070 0.0000 0.0000 0.0000 -76039.5820 0.0000 -76039.5820 -76039.5820 0.0000 -4444.4073 -4441.0516 329585.6008 -4444.4073 -4441.0516 LINE MINIMIZER BRACKET: DX 0.000612938 0.00122588 DU -0.912712 9.49099 DUDX -4506.86 1592.19 13844.2 PRESSURE: 1721 -4562.27 -98.8773 -83.9038 -98.8773 -4622.49 18.0158 -83.9038 18.0158 -4197.48 GPRESSURE: 1721 -4544.14 -101.713 -85.6349 -97.8973 -4613.49 18.3537 -85.0352 16.0137 -4193.62 ENERGY: 1721 2547.0258 3597.8846 5595.8397 10.4382 -89780.2973 1979.9128 0.0000 0.0000 0.0000 -76049.1963 0.0000 -76049.1963 -76049.1963 0.0000 -4460.7478 -4450.4164 329585.6008 -4460.7478 -4450.4164 LINE MINIMIZER BRACKET: DX 0.000454576 0.000158362 DU -1.03593 0.123219 DUDX -4506.86 14.9718 1592.19 PRESSURE: 1722 -4563.08 -99.1317 -83.6899 -99.1317 -4623.22 18.1528 -83.6899 18.1528 -4198.3 GPRESSURE: 1722 -4544.69 -101.968 -85.2734 -98.0793 -4613.73 18.4055 -84.733 16.0237 -4193.87 ENERGY: 1722 2547.0887 3597.8187 5595.8659 10.4323 -89780.1051 1979.6934 0.0000 0.0000 0.0000 -76049.2060 0.0000 -76049.2060 -76049.2060 0.0000 -4461.5326 -4450.7628 329585.6008 -4461.5326 -4450.7628 LINE MINIMIZER BRACKET: DX 0.000409118 4.54576e-05 DU -1.04572 0.00978704 DUDX -4506.86 -437.538 14.9718 PRESSURE: 1723 -4562.8 -99.0405 -83.7606 -99.0405 -4622.97 18.1057 -83.7606 18.1057 -4198.02 GPRESSURE: 1723 -4544.5 -101.878 -85.3928 -98.0129 -4613.64 18.3872 -84.8337 16.0192 -4193.78 ENERGY: 1723 2547.0661 3597.8403 5595.8571 10.4342 -89780.1634 1979.7667 0.0000 0.0000 0.0000 -76049.1990 0.0000 -76049.1990 -76049.1990 0.0000 -4461.2608 -4450.6391 329585.6008 -4461.2608 -4450.6391 LINE MINIMIZER BRACKET: DX 0.000409118 1.5233e-05 DU -1.04572 0.0070781 DUDX -4506.86 -437.538 -285.929 PRESSURE: 1724 -4563.08 -99.1317 -83.6899 -99.1317 -4623.22 18.1527 -83.6899 18.1527 -4198.3 GPRESSURE: 1724 -4544.69 -101.968 -85.2734 -98.0793 -4613.73 18.4055 -84.7329 16.0237 -4193.87 ENERGY: 1724 2547.0887 3597.8187 5595.8659 10.4323 -89780.1052 1979.6934 0.0000 0.0000 0.0000 -76049.2061 0.0000 -76049.2061 -76049.2061 0.0000 -4461.5326 -4450.7628 329585.6008 -4461.5326 -4450.7628 LINE MINIMIZER REDUCING GRADIENT FROM 8953.38 TO 8.95338 PRESSURE: 1725 -4554.05 -100.513 -83.71 -100.513 -4612.11 16.5951 -83.71 16.5951 -4179.24 GPRESSURE: 1725 -4546.35 -102.142 -84.5528 -99.9711 -4608.38 17.9121 -84.1141 15.7365 -4182.86 ENERGY: 1725 2545.1555 3598.8560 5595.4949 10.3830 -89785.2366 1981.5832 0.0000 0.0000 0.0000 -76053.7640 0.0000 -76053.7640 -76053.7640 0.0000 -4448.4648 -4445.8602 329585.6008 -4448.4648 -4445.8602 PRESSURE: 1726 -4547.22 -101.921 -83.6373 -101.921 -4602.98 14.969 -83.6373 14.969 -4162.16 GPRESSURE: 1726 -4548.13 -102.355 -83.8197 -101.887 -4603.1 17.3735 -83.4888 15.4008 -4171.89 ENERGY: 1726 2545.1455 3600.6584 5595.1829 10.3949 -89790.4077 1983.7116 0.0000 0.0000 0.0000 -76055.3144 0.0000 -76055.3144 -76055.3144 0.0000 -4437.4543 -4441.0420 329585.6008 -4437.4543 -4441.0420 PRESSURE: 1727 -4540.17 -104.798 -83.1511 -104.798 -4590.83 11.4685 -83.1511 11.4685 -4134.42 GPRESSURE: 1727 -4552.09 -102.894 -82.2346 -105.804 -4592.91 16.1323 -82.1329 14.5379 -4150.58 ENERGY: 1727 2550.8846 3606.5602 5594.7314 10.6011 -89801.0533 1988.7019 0.0000 0.0000 0.0000 -76049.5740 0.0000 -76049.5740 -76049.5740 0.0000 -4421.8064 -4431.8612 329585.6008 -4421.8064 -4431.8612 LINE MINIMIZER BRACKET: DX 0.000668934 0.00133787 DU -1.55034 5.74033 DUDX -4544.72 -138.638 8691.38 PRESSURE: 1728 -4546.12 -102.228 -83.5725 -102.228 -4601.34 14.6277 -83.5725 14.6277 -4159 GPRESSURE: 1728 -4548.51 -102.426 -83.6307 -102.297 -4602 17.255 -83.3243 15.3206 -4169.72 ENERGY: 1728 2545.3739 3601.1108 5595.1275 10.4046 -89791.4374 1984.1663 0.0000 0.0000 0.0000 -76055.2544 0.0000 -76055.2544 -76055.2544 0.0000 -4435.4879 -4440.0778 329585.6008 -4435.4879 -4440.0778 LINE MINIMIZER BRACKET: DX 0.000668934 0.000133787 DU -1.55034 0.0600064 DUDX -4544.72 -138.638 742.962 PRESSURE: 1729 -4547.11 -101.962 -83.6355 -101.962 -4602.79 14.9308 -83.6355 14.9308 -4161.78 GPRESSURE: 1729 -4548.2 -102.368 -83.8033 -101.94 -4602.98 17.3612 -83.476 15.3932 -4171.63 ENERGY: 1729 2545.1684 3600.7102 5595.1763 10.3960 -89790.5376 1983.7647 0.0000 0.0000 0.0000 -76055.3219 0.0000 -76055.3219 -76055.3219 0.0000 -4437.2277 -4440.9382 329585.6008 -4437.2277 -4440.9382 LINE MINIMIZER BRACKET: DX 1.57946e-05 0.000117992 DU -0.00757742 0.0675838 DUDX -138.638 -34.596 742.962 PRESSURE: 1730 -4547.01 -101.985 -83.6372 -101.985 -4602.65 14.8899 -83.6372 14.8899 -4161.5 GPRESSURE: 1730 -4548.23 -102.37 -83.7942 -101.972 -4602.89 17.3408 -83.4688 15.3747 -4171.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2545.1863 3600.7492 5595.1713 10.3967 -89790.6301 1983.8046 0.0000 0.0000 0.0000 -76055.3220 0.0000 -76055.3220 -76055.3220 0.0000 -4437.0540 -4440.8550 329585.6008 -4437.0540 -4440.8550 LINE MINIMIZER BRACKET: DX 1.17992e-05 0.000106193 DU -7.53736e-05 0.0676592 DUDX -34.596 43.197 742.962 LINE MINIMIZER REDUCING GRADIENT FROM 11056.3 TO 11.0563 PRESSURE: 1731 -4541.99 -100.926 -81.471 -100.926 -4604.74 13.8136 -81.471 13.8136 -4186.55 GPRESSURE: 1731 -4544.45 -100.914 -82.0479 -101.603 -4601.57 17.0145 -81.8995 14.4088 -4189.67 ENERGY: 1731 2546.1678 3603.1830 5594.8970 10.3291 -89801.4511 1987.1856 0.0000 0.0000 0.0000 -76059.6885 0.0000 -76059.6885 -76059.6885 0.0000 -4444.4250 -4445.2299 329585.6008 -4444.4250 -4445.2299 PRESSURE: 1732 -4539.72 -99.8822 -79.2875 -99.8822 -4609.49 12.7901 -79.2875 12.7901 -4214.37 GPRESSURE: 1732 -4540.87 -99.4748 -80.343 -101.246 -4600.52 16.7639 -80.3681 13.4983 -4208.22 ENERGY: 1732 2549.9705 3606.5301 5594.6865 10.3480 -89812.3822 1990.8651 0.0000 0.0000 0.0000 -76059.9820 0.0000 -76059.9820 -76059.9820 0.0000 -4454.5284 -4449.8683 329585.6008 -4454.5284 -4449.8683 PRESSURE: 1733 -4543.65 -98.0593 -74.44 -98.0593 -4626.77 10.9892 -74.44 10.9892 -4278.7 GPRESSURE: 1733 -4534.45 -96.8716 -76.5833 -100.763 -4598.99 16.5572 -76.9847 11.9424 -4246.65 ENERGY: 1733 2566.0831 3615.9638 5594.4537 10.6502 -89834.6777 1999.1490 0.0000 0.0000 0.0000 -76048.3779 0.0000 -76048.3779 -76048.3779 0.0000 -4483.0360 -4460.0292 329585.6008 -4483.0360 -4460.0292 LINE MINIMIZER BRACKET: DX 0.000579556 0.00115911 DU -0.293511 11.6041 DUDX -4058.94 2965.11 17134.2 PRESSURE: 1734 -4540.38 -100.325 -80.2473 -100.325 -4607.14 13.1889 -80.2473 13.1889 -4202.17 GPRESSURE: 1734 -4542.4 -100.086 -81.0908 -101.397 -4600.94 16.8275 -81.0455 13.8466 -4200.28 ENERGY: 1734 2548.0009 3604.9889 5594.7686 10.3293 -89807.7175 1989.2568 0.0000 0.0000 0.0000 -76060.3730 0.0000 -76060.3730 -76060.3730 0.0000 -4449.8995 -4447.8748 329585.6008 -4449.8995 -4447.8748 LINE MINIMIZER BRACKET: DX 0.000332052 0.000247504 DU -0.684446 0.390936 DUDX -4058.94 -37.8421 2965.11 PRESSURE: 1735 -4540.31 -100.271 -80.1652 -100.271 -4607.37 13.1434 -80.1652 13.1434 -4203.36 GPRESSURE: 1735 -4542.26 -100.017 -81.0288 -101.374 -4600.91 16.8157 -80.9906 13.8067 -4201.07 ENERGY: 1735 2548.1746 3605.1356 5594.7599 10.3304 -89808.1887 1989.4152 0.0000 0.0000 0.0000 -76060.3730 0.0000 -76060.3730 -76060.3730 0.0000 -4450.3466 -4448.0792 329585.6008 -4450.3466 -4448.0792 LINE MINIMIZER BRACKET: DX 2.47504e-05 0.000222754 DU -1.46169e-05 0.39095 DUDX -37.8421 262.238 2965.11 LINE MINIMIZER REDUCING GRADIENT FROM 10496.4 TO 10.4964 PRESSURE: 1736 -4543.62 -99.5032 -82.1594 -99.5032 -4614.45 14.3982 -82.1594 14.3982 -4206.69 GPRESSURE: 1736 -4542.6 -98.6391 -82.635 -100.979 -4604.05 18.0266 -83.512 14.0671 -4199.68 ENERGY: 1736 2549.1997 3606.5656 5594.4984 10.2613 -89817.8217 1992.5509 0.0000 0.0000 0.0000 -76064.7458 0.0000 -76064.7458 -76064.7458 0.0000 -4454.9189 -4448.7774 329585.6008 -4454.9189 -4448.7774 PRESSURE: 1737 -4549.72 -98.7961 -83.9616 -98.7961 -4624.33 15.5733 -83.9616 15.5733 -4212.79 GPRESSURE: 1737 -4543.19 -97.3304 -84.1029 -100.647 -4607.65 19.1685 -85.9056 14.2461 -4198.64 ENERGY: 1737 2552.5431 3608.8519 5594.3004 10.2677 -89827.7033 1995.9630 0.0000 0.0000 0.0000 -76065.7771 0.0000 -76065.7771 -76065.7771 0.0000 -4462.2784 -4449.8272 329585.6008 -4462.2784 -4449.8272 PRESSURE: 1738 -4569.68 -97.5413 -87.2269 -97.5413 -4651.45 17.8711 -87.2269 17.8711 -4232.79 GPRESSURE: 1738 -4544.53 -94.8866 -86.8294 -100.105 -4615.16 21.3995 -90.4962 14.4997 -4197.07 ENERGY: 1738 2566.2465 3615.9891 5594.0992 10.4986 -89847.6197 2003.6502 0.0000 0.0000 0.0000 -76057.1362 0.0000 -76057.1362 -76057.1362 0.0000 -4484.6417 -4452.2533 329585.6008 -4484.6417 -4452.2533 LINE MINIMIZER BRACKET: DX 0.000586863 0.00117373 DU -1.03131 8.6409 DUDX -4586.3 1356.05 13373.3 PRESSURE: 1739 -4548.14 -98.9313 -83.5825 -98.9313 -4621.92 15.318 -83.5825 15.318 -4211.26 GPRESSURE: 1739 -4543.04 -97.5944 -83.793 -100.702 -4606.8 18.9184 -85.3918 14.2083 -4198.88 ENERGY: 1739 2551.6169 3608.2811 5594.3380 10.2600 -89825.5332 1995.1960 0.0000 0.0000 0.0000 -76065.8411 0.0000 -76065.8411 -76065.8411 0.0000 -4460.4421 -4449.5722 329585.6008 -4460.4421 -4449.5722 LINE MINIMIZER BRACKET: DX 0.000459057 0.000127806 DU -1.09533 0.0640232 DUDX -4586.3 58.8752 1356.05 PRESSURE: 1740 -4547.62 -98.9734 -83.4465 -98.9734 -4621.08 15.2345 -83.4465 15.2345 -4210.71 GPRESSURE: 1740 -4542.99 -97.6834 -83.6826 -100.715 -4606.5 18.836 -85.2085 14.2026 -4198.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2551.3112 3608.0860 5594.3523 10.2581 -89824.7469 1994.9237 0.0000 0.0000 0.0000 -76065.8156 0.0000 -76065.8156 -76065.8156 0.0000 -4459.8034 -4449.4737 329585.6008 -4459.8034 -4449.4737 LINE MINIMIZER BRACKET: DX 4.59057e-05 0.000127806 DU -0.0255112 0.0640232 DUDX -406.46 58.8752 1356.05 PRESSURE: 1741 -4548.09 -98.9354 -83.5727 -98.9354 -4621.83 15.3081 -83.5727 15.3081 -4211.2 GPRESSURE: 1741 -4543.03 -97.603 -83.7855 -100.703 -4606.77 18.9085 -85.3777 14.2065 -4198.88 ENERGY: 1741 2551.5857 3608.2614 5594.3394 10.2598 -89825.4531 1995.1687 0.0000 0.0000 0.0000 -76065.8381 0.0000 -76065.8381 -76065.8381 0.0000 -4460.3758 -4449.5604 329585.6008 -4460.3758 -4449.5604 LINE MINIMIZER BRACKET: DX 4.59057e-06 0.000127806 DU -0.00301444 0.0640232 DUDX 12.3384 58.8752 1356.05 PRESSURE: 1742 -4548.14 -98.9313 -83.5825 -98.9313 -4621.92 15.318 -83.5825 15.318 -4211.26 GPRESSURE: 1742 -4543.04 -97.5944 -83.793 -100.702 -4606.8 18.9184 -85.3918 14.2083 -4198.88 ENERGY: 1742 2551.6169 3608.2811 5594.3380 10.2600 -89825.5332 1995.1960 0.0000 0.0000 0.0000 -76065.8411 0.0000 -76065.8411 -76065.8411 0.0000 -4460.4421 -4449.5721 329585.6008 -4460.4421 -4449.5721 LINE MINIMIZER REDUCING GRADIENT FROM 8935.08 TO 8.93508 PRESSURE: 1743 -4540.95 -99.7105 -84.1584 -99.7105 -4606.69 12.8376 -84.1584 12.8376 -4196.53 GPRESSURE: 1743 -4541.34 -96.599 -82.8654 -101.11 -4598.05 17.5047 -85.8997 12.2387 -4193.42 ENERGY: 1743 2548.6610 3607.4503 5593.9657 10.1829 -89827.5523 1997.1112 0.0000 0.0000 0.0000 -76070.1811 0.0000 -76070.1811 -76070.1811 0.0000 -4448.0582 -4444.2690 329585.6008 -4448.0582 -4444.2690 PRESSURE: 1744 -4535.97 -100.438 -84.6697 -100.438 -4593.62 10.4112 -84.6697 10.4112 -4184.01 GPRESSURE: 1744 -4539.79 -95.5532 -81.9446 -101.472 -4589.53 16.1419 -86.4207 10.3274 -4188.18 ENERGY: 1744 2547.3782 3607.2687 5593.6390 10.1633 -89829.7225 1999.2614 0.0000 0.0000 0.0000 -76072.0118 0.0000 -76072.0118 -76072.0118 0.0000 -4437.8671 -4439.1661 329585.6008 -4437.8671 -4439.1661 PRESSURE: 1745 -4532.65 -101.837 -85.24 -101.837 -4573.21 5.20339 -85.24 5.20339 -4165.16 GPRESSURE: 1745 -4537.08 -93.4244 -79.8283 -102.138 -4572.46 13.0668 -87.2172 6.168 -4178 ENERGY: 1745 2549.8244 3608.8547 5593.1247 10.2942 -89834.2043 2004.2936 0.0000 0.0000 0.0000 -76067.8126 0.0000 -76067.8126 -76067.8126 0.0000 -4423.6740 -4429.1811 329585.6008 -4423.6740 -4429.1811 LINE MINIMIZER BRACKET: DX 0.000633873 0.00126775 DU -1.83076 4.19918 DUDX -4874.52 -809.175 7359.15 PRESSURE: 1746 -4535.2 -100.579 -84.7375 -100.579 -4591.2 9.86892 -84.7375 9.86892 -4181.77 GPRESSURE: 1746 -4539.45 -95.3407 -81.733 -101.541 -4587.79 15.8112 -86.5 9.88888 -4187.16 ENERGY: 1746 2547.3221 3607.3103 5593.5793 10.1662 -89830.1459 1999.7203 0.0000 0.0000 0.0000 -76072.0478 0.0000 -76072.0478 -76072.0478 0.0000 -4436.0577 -4438.1351 329585.6008 -4436.0577 -4438.1351 LINE MINIMIZER BRACKET: DX 0.000126775 0.00114097 DU -0.0360105 4.23519 DUDX -809.175 4.64724 7359.15 LINE MINIMIZER REDUCING GRADIENT FROM 10955.8 TO 10.9558 PRESSURE: 1747 -4529.59 -99.4217 -81.9982 -99.4217 -4586.32 10.8669 -81.9982 10.8669 -4194.04 GPRESSURE: 1747 -4534.33 -94.6279 -79.5983 -101.117 -4586.67 16.1121 -84.223 10.2805 -4200.3 ENERGY: 1747 2545.5061 3605.9754 5593.2114 10.2109 -89834.4821 2003.0468 0.0000 0.0000 0.0000 -76076.5315 0.0000 -76076.5315 -76076.5315 0.0000 -4436.6503 -4440.4330 329585.6008 -4436.6503 -4440.4330 PRESSURE: 1748 -4526.48 -98.3466 -79.1157 -98.3466 -4583.81 11.8685 -79.1157 11.8685 -4208.95 GPRESSURE: 1748 -4529.3 -93.9844 -77.3592 -100.759 -4585.66 16.4199 -81.8625 10.6876 -4213.71 ENERGY: 1748 2546.0680 3605.4033 5592.9006 10.3352 -89838.8708 2006.6464 0.0000 0.0000 0.0000 -76077.5173 0.0000 -76077.5173 -76077.5173 0.0000 -4439.7478 -4442.8909 329585.6008 -4439.7478 -4442.8909 PRESSURE: 1749 -4528.18 -96.0031 -72.9772 -96.0031 -4585.91 13.6289 -72.9772 13.6289 -4246.84 GPRESSURE: 1749 -4519.95 -92.4165 -72.5896 -99.802 -4583.95 16.816 -76.894 11.27 -4241.51 ENERGY: 1749 2554.3564 3606.5485 5592.4502 10.8254 -89847.9950 2014.7072 0.0000 0.0000 0.0000 -76069.1072 0.0000 -76069.1072 -76069.1072 0.0000 -4453.6441 -4448.4693 329585.6008 -4453.6441 -4448.4693 LINE MINIMIZER BRACKET: DX 0.000566154 0.00113231 DU -0.985814 8.41008 DUDX -4888.02 1207.46 13518.5 PRESSURE: 1750 -4526.88 -98.5559 -79.7639 -98.5559 -4584.1 11.6771 -79.7639 11.6771 -4205.71 GPRESSURE: 1750 -4530.29 -94.1065 -77.8713 -100.824 -4585.83 16.3696 -82.3974 10.615 -4210.97 TIMING: 1750 CPU: 18.0525, 0.00990938/step Wall: 18.0525, 0.00990938/step, 0.00619336 hours remaining, 3688.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 2545.7591 3605.4583 5592.9595 10.3032 -89837.9576 2005.8867 0.0000 0.0000 0.0000 -76077.5907 0.0000 -76077.5907 -76077.5907 0.0000 -4438.8979 -4442.3626 329585.6008 -4438.8979 -4442.3626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 0.000450238 0.000115917 DU -1.05924 0.0734291 DUDX -4888.02 -43.1267 1207.46 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 0.005 seconds, 3688.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4526.84 -98.5254 -79.7115 -98.5254 -4584.1 11.7047 -79.7115 11.7047 -4206.04 GPRESSURE: 1751 -4530.2 -94.0849 -77.833 -100.809 -4585.84 16.3829 -82.3561 10.6311 -4211.25 ENERGY: 1751 2545.7855 3605.4514 5592.9535 10.3063 -89838.0626 2005.9622 0.0000 0.0000 0.0000 -76077.6038 0.0000 -76077.6038 -76077.6038 0.0000 -4438.9944 -4442.4314 329585.6008 -4438.9944 -4442.4314 LINE MINIMIZER BRACKET: DX 1.15917e-05 0.000104325 DU -0.0130558 0.086485 DUDX -43.1267 81.8599 1207.46 PRESSURE: 1752 -4526.85 -98.5269 -79.7157 -98.5269 -4584.1 11.7016 -79.7157 11.7016 -4206 GPRESSURE: 1752 -4530.21 -94.0854 -77.8359 -100.808 -4585.84 16.3812 -82.3593 10.6294 -4211.22 ENERGY: 1752 2545.7828 3605.4521 5592.9541 10.3059 -89838.0516 2005.9546 0.0000 0.0000 0.0000 -76077.6020 0.0000 -76077.6020 -76077.6020 0.0000 -4438.9841 -4442.4240 329585.6008 -4438.9841 -4442.4240 LINE MINIMIZER BRACKET: DX 1.15917e-06 0.000104325 DU -0.00177868 0.086485 DUDX 69.3628 81.8599 1207.46 PRESSURE: 1753 -4526.84 -98.5254 -79.7114 -98.5254 -4584.1 11.7047 -79.7114 11.7047 -4206.04 GPRESSURE: 1753 -4530.2 -94.0849 -77.833 -100.809 -4585.84 16.3829 -82.3561 10.6311 -4211.25 ENERGY: 1753 2545.7855 3605.4514 5592.9535 10.3063 -89838.0626 2005.9622 0.0000 0.0000 0.0000 -76077.6038 0.0000 -76077.6038 -76077.6038 0.0000 -4438.9944 -4442.4314 329585.6008 -4438.9944 -4442.4314 LINE MINIMIZER REDUCING GRADIENT FROM 11756.3 TO 11.7563 PRESSURE: 1754 -4539.86 -102.941 -82.0819 -102.941 -4591.16 16.5973 -82.0819 16.5973 -4204.51 GPRESSURE: 1754 -4533.83 -100.813 -80.3385 -106.3 -4587.48 18.8182 -83.2289 13.9779 -4203.17 ENERGY: 1754 2547.7581 3604.4330 5592.6774 10.4124 -89846.7888 2009.4718 0.0000 0.0000 0.0000 -76082.0362 0.0000 -76082.0362 -76082.0362 0.0000 -4445.1763 -4441.4935 329585.6008 -4445.1763 -4441.4935 PRESSURE: 1755 -4555.66 -107.32 -84.3604 -107.32 -4600.71 21.5617 -84.3604 21.5617 -4205.9 GPRESSURE: 1755 -4537.62 -107.467 -82.7643 -111.72 -4589.11 21.3395 -84.024 17.4106 -4195.46 ENERGY: 1755 2552.3050 3604.3881 5592.4480 10.5765 -89855.5814 2013.2772 0.0000 0.0000 0.0000 -76082.5866 0.0000 -76082.5866 -76082.5866 0.0000 -4454.0898 -4440.7334 329585.6008 -4454.0898 -4440.7334 PRESSURE: 1756 -4596 -116.491 -88.9069 -116.491 -4628.04 31.4639 -88.9069 31.4639 -4217.55 GPRESSURE: 1756 -4546.1 -121.107 -87.5993 -122.861 -4593.15 26.3724 -85.6468 24.308 -4181.22 ENERGY: 1756 2569.1596 3607.2123 5592.1293 11.0755 -89873.7682 2021.8316 0.0000 0.0000 0.0000 -76072.3598 0.0000 -76072.3598 -76072.3598 0.0000 -4480.5319 -4440.1537 329585.6008 -4480.5319 -4440.1537 LINE MINIMIZER BRACKET: DX 0.000542203 0.00108441 DU -0.55035 10.2267 DUDX -4702.13 2382.53 16682.8 PRESSURE: 1757 -4549.83 -105.797 -83.6116 -105.797 -4597.08 19.8073 -83.6116 19.8073 -4205.08 GPRESSURE: 1757 -4536.3 -105.151 -81.9618 -109.837 -4588.54 20.4398 -83.7958 16.1903 -4198.13 ENERGY: 1757 2550.4172 3604.2931 5592.5231 10.5124 -89852.4977 2011.9084 0.0000 0.0000 0.0000 -76082.8434 0.0000 -76082.8434 -76082.8434 0.0000 -4450.6624 -4440.9889 329585.6008 -4450.6624 -4440.9889 LINE MINIMIZER BRACKET: DX 0.000352093 0.000190109 DU -0.807245 0.256894 DUDX -4702.13 -105.693 2382.53 PRESSURE: 1758 -4550.38 -105.956 -83.6826 -105.956 -4597.43 19.9874 -83.6826 19.9874 -4205.13 GPRESSURE: 1758 -4536.42 -105.389 -82.0368 -110.032 -4588.6 20.5356 -83.8156 16.3168 -4197.84 ENERGY: 1758 2550.5917 3604.2972 5592.5153 10.5185 -89852.7950 2012.0436 0.0000 0.0000 0.0000 -76082.8286 0.0000 -76082.8286 -76082.8286 0.0000 -4450.9775 -4440.9502 329585.6008 -4450.9775 -4440.9502 LINE MINIMIZER BRACKET: DX 0.000352093 1.90109e-05 DU -0.807245 0.0148699 DUDX -4702.13 -105.693 142.864 PRESSURE: 1759 -4549.89 -105.816 -83.6189 -105.816 -4597.1 19.8203 -83.6189 19.8203 -4205.08 GPRESSURE: 1759 -4536.32 -105.178 -81.9697 -109.859 -4588.53 20.4444 -83.7983 16.1982 -4198.1 ENERGY: 1759 2550.4345 3604.2935 5592.5223 10.5130 -89852.5251 2011.9219 0.0000 0.0000 0.0000 -76082.8398 0.0000 -76082.8398 -76082.8398 0.0000 -4450.6910 -4440.9824 329585.6008 -4450.6910 -4440.9824 LINE MINIMIZER BRACKET: DX 0.000352093 1.90109e-06 DU -0.807245 0.00362863 DUDX -4702.13 -105.693 -80.862 PRESSURE: 1760 -4549.83 -105.797 -83.6116 -105.797 -4597.08 19.8073 -83.6116 19.8073 -4205.08 GPRESSURE: 1760 -4536.3 -105.151 -81.9618 -109.837 -4588.54 20.4398 -83.7958 16.1903 -4198.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2550.4172 3604.2931 5592.5231 10.5124 -89852.4977 2011.9084 0.0000 0.0000 0.0000 -76082.8435 0.0000 -76082.8435 -76082.8435 0.0000 -4450.6624 -4440.9889 329585.6008 -4450.6624 -4440.9889 LINE MINIMIZER REDUCING GRADIENT FROM 9096.83 TO 9.09683 PRESSURE: 1761 -4554.56 -104.003 -84.8914 -104.003 -4595.61 15.4597 -84.8914 15.4597 -4202.79 GPRESSURE: 1761 -4534.37 -104.89 -82.322 -107.847 -4581.63 15.786 -83.3776 12.8246 -4192.42 ENERGY: 1761 2551.7366 3604.0066 5592.3162 10.5401 -89859.4333 2013.8014 0.0000 0.0000 0.0000 -76087.0324 0.0000 -76087.0324 -76087.0324 0.0000 -4450.9843 -4436.1416 329585.6008 -4450.9843 -4436.1416 PRESSURE: 1762 -4561.51 -102.249 -86.1107 -102.249 -4596.34 11.0797 -86.1107 11.0797 -4202.69 GPRESSURE: 1762 -4532.69 -104.648 -82.6763 -105.875 -4575.05 11.1065 -82.9663 9.44672 -4187.02 ENERGY: 1762 2554.8944 3604.4315 5592.1530 10.6255 -89866.5591 2015.9285 0.0000 0.0000 0.0000 -76088.5261 0.0000 -76088.5261 -76088.5261 0.0000 -4453.5156 -4431.5848 329585.6008 -4453.5156 -4431.5848 PRESSURE: 1763 -4581.72 -98.9274 -88.3177 -98.9274 -4603.63 2.09689 -88.3177 2.09689 -4208.1 GPRESSURE: 1763 -4529.65 -104.28 -83.2965 -102.05 -4562.06 1.57692 -82.0882 2.54768 -4176.11 ENERGY: 1763 2566.7296 3607.4174 5591.9558 10.9680 -89880.8005 2020.9270 0.0000 0.0000 0.0000 -76082.8027 0.0000 -76082.8027 -76082.8027 0.0000 -4464.4832 -4422.6072 329585.6008 -4464.4832 -4422.6072 LINE MINIMIZER BRACKET: DX 0.000615171 0.00123034 DU -1.4937 5.72336 DUDX -4558.02 -7.01143 9154.61 PRESSURE: 1764 -4563.19 -101.961 -86.3836 -101.961 -4596.7 10.1762 -86.3836 10.1762 -4202.92 GPRESSURE: 1764 -4532.4 -104.66 -82.7822 -105.542 -4573.72 10.1454 -82.9194 8.74532 -4185.96 ENERGY: 1764 2555.7465 3604.6019 5592.1256 10.6495 -89867.9956 2016.3829 0.0000 0.0000 0.0000 -76088.4891 0.0000 -76088.4891 -76088.4891 0.0000 -4454.2726 -4430.6931 329585.6008 -4454.2726 -4430.6931 LINE MINIMIZER BRACKET: DX 0.000615171 0.000123034 DU -1.4937 0.0370429 DUDX -4558.02 -7.01143 905.485 PRESSURE: 1765 -4561.66 -102.22 -86.1346 -102.22 -4596.37 10.9868 -86.1346 10.9868 -4202.71 GPRESSURE: 1765 -4532.64 -104.649 -82.683 -105.842 -4574.91 11.0078 -82.9582 9.37387 -4186.91 ENERGY: 1765 2554.9763 3604.4473 5592.1502 10.6278 -89866.6967 2015.9735 0.0000 0.0000 0.0000 -76088.5216 0.0000 -76088.5216 -76088.5216 0.0000 -4453.5806 -4431.4882 329585.6008 -4453.5806 -4431.4882 LINE MINIMIZER BRACKET: DX 0.000615171 1.23034e-05 DU -1.4937 0.00453829 DUDX -4558.02 -7.01143 84.1468 PRESSURE: 1766 -4561.53 -102.244 -86.1133 -102.244 -4596.34 11.0718 -86.1133 11.0718 -4202.7 GPRESSURE: 1766 -4532.68 -104.646 -82.6776 -105.869 -4575.03 11.0979 -82.9657 9.44074 -4187.01 ENERGY: 1766 2554.9025 3604.4331 5592.1527 10.6258 -89866.5722 2015.9330 0.0000 0.0000 0.0000 -76088.5250 0.0000 -76088.5250 -76088.5250 0.0000 -4453.5213 -4431.5744 329585.6008 -4453.5213 -4431.5744 LINE MINIMIZER BRACKET: DX 0.000615171 1.23034e-06 DU -1.4937 0.00105234 DUDX -4558.02 -7.01143 2.08362 LINE MINIMIZER REDUCING GRADIENT FROM 10294.4 TO 10.2944 PRESSURE: 1767 -4553.88 -102.883 -80.4759 -102.883 -4586.44 10.1237 -80.4759 10.1237 -4202.25 GPRESSURE: 1767 -4531.04 -105.022 -77.6483 -105.744 -4569.58 9.45668 -77.8949 9.07874 -4191.45 ENERGY: 1767 2552.6604 3603.8132 5591.8888 10.6714 -89870.2503 2018.3929 0.0000 0.0000 0.0000 -76092.8236 0.0000 -76092.8236 -76092.8236 0.0000 -4447.5229 -4430.6876 329585.6008 -4447.5229 -4430.6876 PRESSURE: 1768 -4548.36 -103.379 -74.7303 -103.379 -4578.9 9.13507 -74.7303 9.13507 -4203.96 GPRESSURE: 1768 -4529.38 -105.245 -72.5351 -105.465 -4564.37 7.83569 -72.7646 8.74288 -4195.93 ENERGY: 1768 2552.5262 3603.8686 5591.6637 10.7687 -89873.9617 2021.1286 0.0000 0.0000 0.0000 -76094.0058 0.0000 -76094.0058 -76094.0058 0.0000 -4443.7436 -4429.8942 329585.6008 -4443.7436 -4429.8942 PRESSURE: 1769 -4544.29 -104.378 -63.1836 -104.378 -4570.28 6.93146 -63.1836 6.93146 -4214.66 GPRESSURE: 1769 -4526.6 -105.667 -62.318 -104.89 -4554.04 4.5614 -62.5516 8.03495 -4205.77 ENERGY: 1769 2558.5914 3606.0105 5591.3286 11.1194 -89881.7363 2027.4868 0.0000 0.0000 0.0000 -76087.1995 0.0000 -76087.1995 -76087.1995 0.0000 -4443.0760 -4428.8043 329585.6008 -4443.0760 -4428.8043 LINE MINIMIZER BRACKET: DX 0.000567041 0.00113408 DU -1.18222 6.8063 DUDX -4940.16 438.268 11294.6 PRESSURE: 1770 -4548.78 -103.336 -75.3168 -103.336 -4579.52 9.24508 -75.3168 9.24508 -4203.65 GPRESSURE: 1770 -4529.51 -105.231 -73.0578 -105.501 -4564.85 8.00714 -73.2879 8.78358 -4195.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2552.4447 3603.8327 5591.6845 10.7566 -89873.5570 2020.8422 0.0000 0.0000 0.0000 -76093.9963 0.0000 -76093.9963 -76093.9963 0.0000 -4443.9846 -4429.9327 329585.6008 -4443.9846 -4429.9327 LINE MINIMIZER BRACKET: DX 5.67041e-05 0.00113408 DU -0.00956775 6.8063 DUDX -100.892 438.268 11294.6 PRESSURE: 1771 -4548.51 -103.354 -74.9598 -103.354 -4579.11 9.16523 -74.9598 9.16523 -4203.83 GPRESSURE: 1771 -4529.42 -105.232 -72.741 -105.469 -4564.54 7.8883 -72.9713 8.74829 -4195.73 ENERGY: 1771 2552.4944 3603.8549 5591.6711 10.7643 -89873.8044 2021.0249 0.0000 0.0000 0.0000 -76093.9948 0.0000 -76093.9948 -76093.9948 0.0000 -4443.8150 -4429.8951 329585.6008 -4443.8150 -4429.8951 LINE MINIMIZER BRACKET: DX 2.04709e-05 0.00113408 DU -0.0110067 6.8063 DUDX 243.55 438.268 11294.6 PRESSURE: 1772 -4548.36 -103.379 -74.7303 -103.379 -4578.9 9.13507 -74.7303 9.13507 -4203.96 GPRESSURE: 1772 -4529.38 -105.245 -72.5351 -105.465 -4564.37 7.83568 -72.7646 8.74288 -4195.93 ENERGY: 1772 2552.5262 3603.8686 5591.6637 10.7687 -89873.9617 2021.1286 0.0000 0.0000 0.0000 -76094.0058 0.0000 -76094.0058 -76094.0058 0.0000 -4443.7436 -4429.8942 329585.6008 -4443.7436 -4429.8942 LINE MINIMIZER REDUCING GRADIENT FROM 11296.9 TO 11.2969 PRESSURE: 1773 -4537.49 -107.405 -74.4101 -107.405 -4573.53 16.0607 -74.4101 16.0607 -4184.82 GPRESSURE: 1773 -4528.13 -107.162 -73.4931 -107.482 -4565.64 12.5389 -73.2737 14.1694 -4183.61 ENERGY: 1773 2550.7427 3603.2651 5591.3061 10.6972 -89878.1121 2023.9946 0.0000 0.0000 0.0000 -76098.1064 0.0000 -76098.1064 -76098.1064 0.0000 -4431.9474 -4425.7940 329585.6008 -4431.9474 -4425.7940 PRESSURE: 1774 -4529.23 -111.318 -74.0581 -111.318 -4570.74 22.925 -74.0581 22.925 -4168.35 GPRESSURE: 1774 -4527.01 -108.972 -74.3883 -109.404 -4567.04 17.253 -73.7301 19.621 -4171.54 ENERGY: 1774 2551.4312 3603.3888 5590.9890 10.6740 -89882.3940 2027.2016 0.0000 0.0000 0.0000 -76098.7093 0.0000 -76098.7093 -76098.7093 0.0000 -4422.7752 -4421.8661 329585.6008 -4422.7752 -4421.8661 PRESSURE: 1775 -4520.65 -118.919 -73.347 -118.919 -4572.93 36.2277 -73.347 36.2277 -4143.55 GPRESSURE: 1775 -4525.26 -112.424 -76.0699 -113.069 -4570.3 26.4667 -74.5619 30.3414 -4148.25 ENERGY: 1775 2560.2332 3605.8171 5590.4765 10.7710 -89891.4915 2034.7262 0.0000 0.0000 0.0000 -76089.4676 0.0000 -76089.4676 -76089.4676 0.0000 -4412.3779 -4414.6038 329585.6008 -4412.3779 -4414.6038 LINE MINIMIZER BRACKET: DX 0.000527175 0.00105435 DU -0.602905 9.24174 DUDX -4663.06 2002.31 15473.1 PRESSURE: 1776 -4531.56 -110.093 -74.1947 -110.093 -4571.38 20.733 -74.1947 20.733 -4173.35 GPRESSURE: 1776 -4527.34 -108.414 -74.1318 -108.812 -4566.6 15.7353 -73.6127 17.8694 -4175.41 ENERGY: 1776 2550.9439 3603.2706 5591.0855 10.6762 -89881.0312 2026.1428 0.0000 0.0000 0.0000 -76098.9123 0.0000 -76098.9123 -76098.9123 0.0000 -4425.4273 -4423.1148 329585.6008 -4425.4273 -4423.1148 LINE MINIMIZER BRACKET: DX 0.00035941 0.000167765 DU -0.805839 0.202934 DUDX -4663.06 -122.79 2002.31 PRESSURE: 1777 -4531.29 -110.206 -74.1938 -110.206 -4571.3 20.944 -74.1938 20.944 -4172.83 GPRESSURE: 1777 -4527.29 -108.46 -74.1711 -108.862 -4566.64 15.8778 -73.6375 18.0357 -4175.02 ENERGY: 1777 2550.9814 3603.2791 5591.0757 10.6758 -89881.1603 2026.2470 0.0000 0.0000 0.0000 -76098.9014 0.0000 -76098.9014 -76098.9014 0.0000 -4425.1424 -4422.9815 329585.6008 -4425.1424 -4422.9815 LINE MINIMIZER BRACKET: DX 0.00035941 1.67765e-05 DU -0.805839 0.0108621 DUDX -4663.06 -122.79 89.4398 PRESSURE: 1778 -4531.53 -110.107 -74.1935 -110.107 -4571.37 20.7546 -74.1935 20.7546 -4173.29 GPRESSURE: 1778 -4527.33 -108.421 -74.1346 -108.819 -4566.61 15.7498 -73.6138 17.8862 -4175.36 ENERGY: 1778 2550.9475 3603.2714 5591.0845 10.6762 -89881.0445 2026.1532 0.0000 0.0000 0.0000 -76098.9117 0.0000 -76098.9117 -76098.9117 0.0000 -4425.3991 -4423.1019 329585.6008 -4425.3991 -4423.1019 LINE MINIMIZER BRACKET: DX 0.00035941 1.67765e-06 DU -0.805839 0.000579511 DUDX -4663.06 -122.79 -101.572 PRESSURE: 1779 -4531.56 -110.093 -74.1947 -110.093 -4571.38 20.733 -74.1947 20.733 -4173.35 GPRESSURE: 1779 -4527.34 -108.414 -74.1318 -108.812 -4566.6 15.7353 -73.6127 17.8694 -4175.41 ENERGY: 1779 2550.9439 3603.2706 5591.0855 10.6762 -89881.0312 2026.1428 0.0000 0.0000 0.0000 -76098.9123 0.0000 -76098.9123 -76098.9123 0.0000 -4425.4273 -4423.1148 329585.6008 -4425.4273 -4423.1148 LINE MINIMIZER REDUCING GRADIENT FROM 9838.08 TO 9.83808 PRESSURE: 1780 -4529.87 -110.556 -74.7804 -110.556 -4567.63 17.2418 -74.7804 17.2418 -4174.36 GPRESSURE: 1780 -4527.32 -106.549 -76.1142 -106.624 -4562.99 12.5937 -75.403 14.9444 -4172.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2551.3934 3604.1151 5590.7107 10.4842 -89888.5337 2028.5887 0.0000 0.0000 0.0000 -76103.2416 0.0000 -76103.2416 -76103.2416 0.0000 -4423.9522 -4420.9982 329585.6008 -4423.9522 -4420.9982 PRESSURE: 1781 -4530.06 -111.067 -75.356 -111.067 -4566.01 13.6874 -75.356 13.6874 -4177.41 GPRESSURE: 1781 -4527.1 -104.716 -78.0783 -104.464 -4559.46 9.43201 -77.1785 12.0142 -4169.98 ENERGY: 1781 2553.6035 3605.5818 5590.3782 10.3481 -89896.0415 2031.3282 0.0000 0.0000 0.0000 -76104.8018 0.0000 -76104.8018 -76104.8018 0.0000 -4424.4936 -4418.8490 329585.6008 -4424.4936 -4418.8490 PRESSURE: 1782 -4537.67 -112.263 -76.5143 -112.263 -4569.67 6.32363 -76.5143 6.32363 -4189.62 GPRESSURE: 1782 -4527.6 -101.181 -81.9729 -100.262 -4553.14 2.98162 -80.7256 6.05695 -4164.67 ENERGY: 1782 2563.3103 3610.3845 5589.8422 10.2462 -89911.7264 2037.7556 0.0000 0.0000 0.0000 -76100.1875 0.0000 -76100.1875 -76100.1875 0.0000 -4432.3222 -4415.1358 329585.6008 -4432.3222 -4415.1358 LINE MINIMIZER BRACKET: DX 0.000575798 0.0011516 DU -1.56018 4.61426 DUDX -5216.46 -566.695 8838.26 PRESSURE: 1783 -4530.45 -111.186 -75.4775 -111.186 -4566.04 13.0039 -75.4775 13.0039 -4178.28 GPRESSURE: 1783 -4527.16 -104.367 -78.4733 -104.046 -4558.86 8.83375 -77.5383 11.4626 -4169.47 ENERGY: 1783 2554.2568 3605.9499 5590.3168 10.3276 -89897.6139 2031.9127 0.0000 0.0000 0.0000 -76104.8501 0.0000 -76104.8501 -76104.8501 0.0000 -4424.9247 -4418.4950 329585.6008 -4424.9247 -4418.4950 LINE MINIMIZER BRACKET: DX 0.00011516 0.00103644 DU -0.0483198 4.66258 DUDX -566.695 366.898 8838.26 PRESSURE: 1784 -4530.31 -111.152 -75.4524 -111.152 -4566 13.165 -75.4524 13.165 -4178.07 GPRESSURE: 1784 -4527.1 -104.442 -78.3852 -104.137 -4558.98 8.97613 -77.4572 11.593 -4169.59 ENERGY: 1784 2554.0981 3605.8618 5590.3310 10.3322 -89897.2282 2031.7753 0.0000 0.0000 0.0000 -76104.8299 0.0000 -76104.8299 -76104.8299 0.0000 -4424.7948 -4418.5551 329585.6008 -4424.7948 -4418.5551 LINE MINIMIZER BRACKET: DX 2.68611e-05 0.00103644 DU -0.0201921 4.66258 DUDX 148.993 366.898 8838.26 PRESSURE: 1785 -4530.45 -111.186 -75.4775 -111.186 -4566.04 13.0039 -75.4775 13.0039 -4178.28 GPRESSURE: 1785 -4527.16 -104.367 -78.4733 -104.046 -4558.86 8.83375 -77.5383 11.4626 -4169.47 ENERGY: 1785 2554.2568 3605.9499 5590.3168 10.3276 -89897.6139 2031.9127 0.0000 0.0000 0.0000 -76104.8501 0.0000 -76104.8501 -76104.8501 0.0000 -4424.9247 -4418.4950 329585.6008 -4424.9247 -4418.4950 LINE MINIMIZER REDUCING GRADIENT FROM 11549.2 TO 11.5492 PRESSURE: 1786 -4536.22 -113.207 -74.5363 -113.207 -4562.97 9.70723 -74.5363 9.70723 -4191.12 GPRESSURE: 1786 -4530.72 -105.69 -77.8703 -105.951 -4553.58 8.45105 -76.8944 11.2839 -4179.33 ENERGY: 1786 2555.0029 3607.3664 5589.8811 10.2075 -89906.9921 2035.3073 0.0000 0.0000 0.0000 -76109.2268 0.0000 -76109.2268 -76109.2268 0.0000 -4430.1046 -4421.2088 329585.6008 -4430.1046 -4421.2088 PRESSURE: 1787 -4544.53 -115.163 -73.5286 -115.163 -4562.31 6.3613 -73.5286 6.3613 -4206.47 GPRESSURE: 1787 -4534.35 -106.938 -77.2086 -107.779 -4548.23 8.08768 -76.1888 11.1331 -4189.29 ENERGY: 1787 2557.8964 3609.5749 5589.4978 10.1295 -89916.4260 2039.0592 0.0000 0.0000 0.0000 -76110.2682 0.0000 -76110.2682 -76110.2682 0.0000 -4437.7698 -4423.9551 329585.6008 -4437.7698 -4423.9551 PRESSURE: 1788 -4569.25 -118.89 -71.4484 -118.89 -4568.7 -0.740313 -71.4484 -0.740313 -4244.68 GPRESSURE: 1788 -4542.34 -109.228 -75.8049 -111.226 -4537.82 7.16607 -74.6973 10.6708 -4209.48 ENERGY: 1788 2570.1502 3616.3684 5588.8882 10.1015 -89935.8198 2047.7363 0.0000 0.0000 0.0000 -76102.5752 0.0000 -76102.5752 -76102.5752 0.0000 -4460.8787 -4429.8799 329585.6008 -4460.8787 -4429.8799 LINE MINIMIZER BRACKET: DX 0.000513141 0.00102628 DU -1.04144 7.69303 DUDX -5220.56 1158.88 14109.3 PRESSURE: 1789 -4542.83 -114.817 -73.7318 -114.817 -4562.22 6.97261 -73.7318 6.97261 -4203.44 GPRESSURE: 1789 -4533.69 -106.721 -77.3487 -107.459 -4549.17 8.1504 -76.3358 11.1558 -4187.41 ENERGY: 1789 2557.2107 3609.1147 5589.5636 10.1405 -89914.6825 2038.3497 0.0000 0.0000 0.0000 -76110.3033 0.0000 -76110.3033 -76110.3033 0.0000 -4436.1637 -4423.4253 329585.6008 -4436.1637 -4423.4253 LINE MINIMIZER BRACKET: DX 0.000419886 9.32548e-05 DU -1.07657 0.03513 DUDX -5220.56 -4.69594 1158.88 LINE MINIMIZER REDUCING GRADIENT FROM 10539.1 TO 10.5391 PRESSURE: 1790 -4534.8 -112.024 -76.2901 -112.024 -4564.31 9.79975 -76.2901 9.79975 -4194.66 GPRESSURE: 1790 -4528.71 -105.408 -79.1256 -107.4 -4555.41 12.7746 -77.1656 15.2999 -4186.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2555.5097 3609.3150 5589.1464 10.0772 -89920.0190 2041.6213 0.0000 0.0000 0.0000 -76114.3495 0.0000 -76114.3495 -76114.3495 0.0000 -4431.2544 -4423.4234 329585.6008 -4431.2544 -4423.4234 PRESSURE: 1791 -4529.32 -109.164 -78.8394 -109.164 -4568.68 12.5208 -78.8394 12.5208 -4188.16 GPRESSURE: 1791 -4524.07 -103.992 -80.8998 -107.257 -4561.76 17.3477 -77.9956 19.4229 -4185.09 ENERGY: 1791 2556.1962 3610.3375 5588.7801 10.0624 -89925.5068 2045.2085 0.0000 0.0000 0.0000 -76114.9222 0.0000 -76114.9222 -76114.9222 0.0000 -4428.7219 -4423.6408 329585.6008 -4428.7219 -4423.6408 PRESSURE: 1792 -4524.92 -103.519 -83.8851 -103.519 -4584.29 17.7937 -83.8851 17.7937 -4181.93 GPRESSURE: 1792 -4514.75 -101.158 -84.4347 -106.97 -4574.81 26.5039 -79.6303 27.7179 -4183.36 ENERGY: 1792 2564.7406 3614.8486 5588.1956 10.1762 -89936.6568 2053.4130 0.0000 0.0000 0.0000 -76105.2829 0.0000 -76105.2829 -76105.2829 0.0000 -4430.3793 -4424.3047 329585.6008 -4430.3793 -4424.3047 LINE MINIMIZER BRACKET: DX 0.000544741 0.00108948 DU -0.572659 9.63929 DUDX -4102.65 2362.61 15411.9 PRESSURE: 1793 -4530.93 -110.185 -77.9649 -110.185 -4566.79 11.5458 -77.9649 11.5458 -4190.1 GPRESSURE: 1793 -4525.64 -104.518 -80.2913 -107.342 -4559.43 15.7264 -77.7152 17.9529 -4185.39 ENERGY: 1793 2555.6884 3609.8907 5588.9012 10.0621 -89923.5409 2043.9303 0.0000 0.0000 0.0000 -76115.0683 0.0000 -76115.0683 -76115.0683 0.0000 -4429.2719 -4423.4855 329585.6008 -4429.2719 -4423.4855 LINE MINIMIZER BRACKET: DX 0.000356243 0.000188498 DU -0.718817 0.146158 DUDX -4102.65 121.46 2362.61 PRESSURE: 1794 -4531.24 -110.362 -77.8037 -110.362 -4566.47 11.3567 -77.8037 11.3567 -4190.51 GPRESSURE: 1794 -4525.92 -104.6 -80.18 -107.34 -4559 15.4164 -77.6643 17.6729 -4185.46 ENERGY: 1794 2555.6246 3609.8173 5588.9247 10.0626 -89923.1697 2043.6932 0.0000 0.0000 0.0000 -76115.0473 0.0000 -76115.0473 -76115.0473 0.0000 -4429.4055 -4423.4568 329585.6008 -4429.4055 -4423.4568 LINE MINIMIZER BRACKET: DX 3.56243e-05 0.000188498 DU -0.0210277 0.146158 DUDX -301.691 121.46 2362.61 PRESSURE: 1795 -4530.95 -110.197 -77.9421 -110.197 -4566.75 11.5272 -77.9421 11.5272 -4190.13 GPRESSURE: 1795 -4525.66 -104.521 -80.2738 -107.337 -4559.38 15.696 -77.7036 17.925 -4185.39 ENERGY: 1795 2555.6816 3609.8832 5588.9035 10.0621 -89923.4962 2043.9065 0.0000 0.0000 0.0000 -76115.0593 0.0000 -76115.0593 -76115.0593 0.0000 -4429.2759 -4423.4737 329585.6008 -4429.2759 -4423.4737 LINE MINIMIZER BRACKET: DX 3.56243e-06 0.000188498 DU -0.00902247 0.146158 DUDX 79.114 121.46 2362.61 PRESSURE: 1796 -4530.93 -110.185 -77.9649 -110.185 -4566.79 11.5458 -77.9649 11.5458 -4190.1 GPRESSURE: 1796 -4525.64 -104.518 -80.2912 -107.342 -4559.43 15.7264 -77.7152 17.9529 -4185.39 ENERGY: 1796 2555.6884 3609.8907 5588.9012 10.0621 -89923.5409 2043.9303 0.0000 0.0000 0.0000 -76115.0683 0.0000 -76115.0683 -76115.0683 0.0000 -4429.2719 -4423.4855 329585.6008 -4429.2719 -4423.4855 LINE MINIMIZER REDUCING GRADIENT FROM 9483.23 TO 9.48323 PRESSURE: 1797 -4523.16 -107.251 -78.1469 -107.251 -4561.76 10.2164 -78.1469 10.2164 -4185.76 GPRESSURE: 1797 -4522.65 -103.357 -80.655 -106.599 -4561.39 14.2004 -77.654 15.5186 -4184.74 ENERGY: 1797 2551.8798 3610.2683 5588.5846 10.0594 -89926.6821 2046.7162 0.0000 0.0000 0.0000 -76119.1739 0.0000 -76119.1739 -76119.1739 0.0000 -4423.5608 -4422.9241 329585.6008 -4423.5608 -4422.9241 PRESSURE: 1798 -4517.25 -104.395 -78.301 -104.395 -4558.82 8.71588 -78.301 8.71588 -4183.27 GPRESSURE: 1798 -4519.59 -102.282 -81.0125 -105.933 -4563.43 12.5881 -77.5624 13.004 -4184.07 ENERGY: 1798 2549.8280 3611.3701 5588.3240 10.1270 -89929.8038 2049.7652 0.0000 0.0000 0.0000 -76120.3896 0.0000 -76120.3896 -76120.3896 0.0000 -4419.7804 -4422.3638 329585.6008 -4419.7804 -4422.3638 PRESSURE: 1799 -4511.6 -98.6928 -78.4609 -98.6928 -4559.43 5.52748 -78.4609 5.52748 -4184.22 GPRESSURE: 1799 -4513.88 -100.15 -81.6162 -104.587 -4568.02 9.41525 -77.2309 8.05732 -4183.03 ENERGY: 1799 2551.0120 3615.7443 5587.9698 10.4732 -89936.3886 2056.7175 0.0000 0.0000 0.0000 -76114.4718 0.0000 -76114.4718 -76114.4718 0.0000 -4418.4164 -4421.6437 329585.6008 -4418.4164 -4421.6437 LINE MINIMIZER BRACKET: DX 0.000564287 0.00112857 DU -1.21571 5.91782 DUDX -4591.68 328.271 10275.2 PRESSURE: 1800 -4517.72 -104.691 -78.3123 -104.691 -4559.01 8.85918 -78.3123 8.85918 -4183.42 GPRESSURE: 1800 -4519.87 -102.4 -81.0017 -106.01 -4563.21 12.7372 -77.597 13.2448 -4184.12 TIMING: 1800 CPU: 18.5553, 0.0100549/step Wall: 18.5553, 0.0100549/step, 0.00614464 hours remaining, 3688.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 2549.9540 3611.2273 5588.3476 10.1171 -89929.4743 2049.4480 0.0000 0.0000 0.0000 -76120.3803 0.0000 -76120.3803 -76120.3803 0.0000 -4420.0505 -4422.3973 329585.6008 -4420.0505 -4422.3973 LINE MINIMIZER BRACKET: DX 5.64287e-05 0.00112857 DU -0.00926269 5.91782 DUDX -165.049 328.271 10275.2 PRESSURE: 1801 -4517.41 -104.502 -78.3076 -104.502 -4558.87 8.76622 -78.3076 8.76622 -4183.3 GPRESSURE: 1801 -4519.69 -102.33 -81.0126 -105.968 -4563.34 12.6403 -77.5782 13.0873 -4184.06 ENERGY: 1801 2549.8680 3611.3217 5588.3318 10.1236 -89929.6858 2049.6591 0.0000 0.0000 0.0000 -76120.3816 0.0000 -76120.3816 -76120.3816 0.0000 -4419.8587 -4422.3649 329585.6008 -4419.8587 -4422.3649 LINE MINIMIZER BRACKET: DX 1.88091e-05 0.00112857 DU -0.00801483 5.91782 DUDX 163.735 328.271 10275.2 PRESSURE: 1802 -4517.25 -104.395 -78.301 -104.395 -4558.82 8.71587 -78.301 8.71587 -4183.27 GPRESSURE: 1802 -4519.59 -102.282 -81.0125 -105.933 -4563.43 12.5881 -77.5624 13.004 -4184.07 ENERGY: 1802 2549.8280 3611.3701 5588.3240 10.1270 -89929.8038 2049.7652 0.0000 0.0000 0.0000 -76120.3896 0.0000 -76120.3896 -76120.3896 0.0000 -4419.7804 -4422.3637 329585.6008 -4419.7804 -4422.3637 LINE MINIMIZER REDUCING GRADIENT FROM 9131.93 TO 9.13193 PRESSURE: 1803 -4521.57 -105.58 -78.569 -105.58 -4557.89 10.0863 -78.569 10.0863 -4194.2 GPRESSURE: 1803 -4520.24 -104.087 -81.4621 -107.919 -4560.71 13.2472 -78.9239 13.4669 -4190.96 ENERGY: 1803 2550.1352 3612.3956 5588.0657 10.0548 -89937.1624 2052.4228 0.0000 0.0000 0.0000 -76124.0882 0.0000 -76124.0882 -76124.0882 0.0000 -4424.5539 -4423.9700 329585.6008 -4424.5539 -4423.9700 PRESSURE: 1804 -4527.84 -106.735 -78.9101 -106.735 -4559.06 11.3688 -78.9101 11.3688 -4207.2 GPRESSURE: 1804 -4520.96 -105.882 -81.976 -109.877 -4558.18 13.8686 -80.3422 13.8792 -4198.09 ENERGY: 1804 2552.6046 3613.9973 5587.8429 10.0177 -89944.5995 2055.3267 0.0000 0.0000 0.0000 -76124.8103 0.0000 -76124.8103 -76124.8103 0.0000 -4431.3659 -4425.7424 329585.6008 -4431.3659 -4425.7424 PRESSURE: 1805 -4546.4 -108.978 -79.6752 -108.978 -4567.42 13.3606 -79.6752 13.3606 -4239.2 GPRESSURE: 1805 -4522.82 -109.434 -83.0319 -113.716 -4553.35 14.6679 -83.1709 14.2688 -4212.81 ENERGY: 1805 2564.0470 3618.9303 5587.5049 10.0489 -89959.6730 2061.9284 0.0000 0.0000 0.0000 -76117.2135 0.0000 -76117.2135 -76117.2135 0.0000 -4451.0055 -4429.6603 329585.6008 -4451.0055 -4429.6603 LINE MINIMIZER BRACKET: DX 0.00056244 0.00112488 DU -0.722082 7.59681 DUDX -3883.04 1392.13 12044 PRESSURE: 1806 -4526.09 -106.429 -78.8372 -106.429 -4558.56 11.0353 -78.8372 11.0353 -4203.69 GPRESSURE: 1806 -4520.83 -105.408 -81.8605 -109.36 -4558.83 13.7012 -79.9962 13.7685 -4196.29 ENERGY: 1806 2551.7540 3613.5252 5587.8974 10.0240 -89942.7002 2054.5469 0.0000 0.0000 0.0000 -76124.9526 0.0000 -76124.9526 -76124.9526 0.0000 -4429.4489 -4425.3165 329585.6008 -4429.4489 -4425.3165 LINE MINIMIZER BRACKET: DX 0.00041614 0.0001463 DU -0.864403 0.142321 DUDX -3883.04 17.4142 1392.13 PRESSURE: 1807 -4525.58 -106.315 -78.8315 -106.315 -4558.46 10.9263 -78.8315 10.9263 -4202.7 GPRESSURE: 1807 -4520.75 -105.246 -81.8417 -109.188 -4559.03 13.6402 -79.9099 13.7227 -4195.76 ENERGY: 1807 2551.5388 3613.3981 5587.9134 10.0262 -89942.1463 2054.3283 0.0000 0.0000 0.0000 -76124.9415 0.0000 -76124.9415 -76124.9415 0.0000 -4428.9114 -4425.1797 329585.6008 -4428.9114 -4425.1797 LINE MINIMIZER BRACKET: DX 4.1614e-05 0.0001463 DU -0.0111352 0.142321 DUDX -373.283 17.4142 1392.13 PRESSURE: 1808 -4526.04 -106.419 -78.8397 -106.419 -4558.55 11.0303 -78.8397 11.0303 -4203.59 GPRESSURE: 1808 -4520.82 -105.393 -81.8618 -109.345 -4558.84 13.7012 -79.9904 13.7696 -4196.24 ENERGY: 1808 2551.7320 3613.5124 5587.8990 10.0242 -89942.6442 2054.5250 0.0000 0.0000 0.0000 -76124.9516 0.0000 -76124.9516 -76124.9516 0.0000 -4429.3938 -4425.3019 329585.6008 -4429.3938 -4425.3019 LINE MINIMIZER BRACKET: DX 4.1614e-06 0.0001463 DU -0.000999323 0.142321 DUDX -21.6973 17.4142 1392.13 PRESSURE: 1809 -4526.09 -106.43 -78.8399 -106.43 -4558.56 11.038 -78.8399 11.038 -4203.68 GPRESSURE: 1809 -4520.83 -105.408 -81.863 -109.361 -4558.83 13.7044 -79.9981 13.7718 -4196.28 ENERGY: 1809 2551.7518 3613.5239 5587.8976 10.0240 -89942.6930 2054.5447 0.0000 0.0000 0.0000 -76124.9509 0.0000 -76124.9509 -76124.9509 0.0000 -4429.4415 -4425.3131 329585.6008 -4429.4415 -4425.3131 LINE MINIMIZER BRACKET: DX 4.1614e-07 0.0001463 DU -0.00171843 0.142321 DUDX 13.4701 17.4142 1392.13 PRESSURE: 1810 -4526.09 -106.429 -78.8372 -106.429 -4558.56 11.0353 -78.8372 11.0353 -4203.69 GPRESSURE: 1810 -4520.83 -105.408 -81.8605 -109.36 -4558.83 13.7012 -79.9962 13.7685 -4196.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2551.7540 3613.5252 5587.8974 10.0240 -89942.7002 2054.5469 0.0000 0.0000 0.0000 -76124.9526 0.0000 -76124.9526 -76124.9526 0.0000 -4429.4489 -4425.3165 329585.6008 -4429.4489 -4425.3165 LINE MINIMIZER REDUCING GRADIENT FROM 11337.1 TO 11.3371 PRESSURE: 1811 -4531.94 -104.827 -80.2263 -104.827 -4570.1 12.6528 -80.2263 12.6528 -4203.48 GPRESSURE: 1811 -4519.99 -104.067 -82.952 -108.358 -4563.65 15.1392 -81.3218 15.6096 -4193.36 ENERGY: 1811 2554.8111 3613.8023 5587.5625 9.8546 -89952.9112 2057.3298 0.0000 0.0000 0.0000 -76129.5508 0.0000 -76129.5508 -76129.5508 0.0000 -4435.1772 -4425.6699 329585.6008 -4435.1772 -4425.6699 PRESSURE: 1812 -4540.17 -103.267 -81.5961 -103.267 -4583.97 14.1832 -81.5961 14.1832 -4205.54 GPRESSURE: 1812 -4519.32 -102.761 -84.0363 -107.366 -4568.55 16.5402 -82.6326 17.4064 -4190.53 ENERGY: 1812 2559.3730 3614.5331 5587.2651 9.7252 -89963.2673 2060.4021 0.0000 0.0000 0.0000 -76131.9688 0.0000 -76131.9688 -76131.9688 0.0000 -4443.2287 -4426.1342 329585.6008 -4443.2287 -4426.1342 PRESSURE: 1813 -4563.5 -100.105 -84.2548 -100.105 -4618.5 17.0698 -84.2548 17.0698 -4216.74 GPRESSURE: 1813 -4518.28 -100.078 -86.1544 -105.266 -4578.34 19.3211 -85.1425 20.9693 -4185.45 ENERGY: 1813 2573.0328 3617.3581 5586.7861 9.5846 -89984.4221 2067.4802 0.0000 0.0000 0.0000 -76130.1802 0.0000 -76130.1802 -76130.1802 0.0000 -4466.2464 -4427.3545 329585.6008 -4466.2464 -4427.3545 LINE MINIMIZER BRACKET: DX 0.00050908 0.00101816 DU -2.418 1.78856 DUDX -7002.09 -2631.5 6251.3 PRESSURE: 1814 -4546.17 -102.298 -82.4052 -102.298 -4593.42 15.0962 -82.4052 15.0962 -4208 GPRESSURE: 1814 -4518.94 -101.938 -84.6826 -106.731 -4571.53 17.4003 -83.4032 18.5005 -4189.02 ENERGY: 1814 2562.8323 3615.1891 5587.1051 9.6666 -89969.5758 2062.3898 0.0000 0.0000 0.0000 -76132.3928 0.0000 -76132.3928 -76132.3928 0.0000 -4449.1981 -4426.4980 329585.6008 -4449.1981 -4426.4980 LINE MINIMIZER BRACKET: DX 0.000305286 0.000712874 DU -0.424051 2.21262 DUDX -2631.5 10.3952 6251.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 16171.1 TO 16.1711 PRESSURE: 1815 -4476.11 -102.6 -43.327 -102.6 -4392.26 -33.113 -43.327 -33.113 -4133.88 GPRESSURE: 1815 -4591.38 -103.827 -51.3746 -106.385 -4493.53 -20.5064 -47.063 -23.3828 -4196.81 ENERGY: 1815 2651.8137 3630.6642 5587.5907 11.9350 -89913.8488 2056.4677 0.0000 0.0000 0.0000 -75975.3775 0.0000 -75975.3775 -75975.3775 0.0000 -4334.0828 -4427.2376 329585.6008 -4334.0828 -4427.2376 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 157.015 DUDX -16171.1 -16171.1 92837.8 PRESSURE: 1816 -4532.21 -102.282 -76.5567 -102.282 -4560.42 9.08408 -76.5567 9.08408 -4190.67 GPRESSURE: 1816 -4527.6 -102.115 -79.8454 -106.598 -4558.15 12.8077 -78.1 13.3214 -4185.65 ENERGY: 1816 2553.1589 3612.7281 5587.0394 9.8117 -89961.2796 2061.2439 0.0000 0.0000 0.0000 -76137.2976 0.0000 -76137.2976 -76137.2976 0.0000 -4427.7668 -4423.8001 329585.6008 -4427.7668 -4423.8001 LINE MINIMIZER BRACKET: DX 0.000607623 0.00348838 DU -4.90478 161.92 DUDX -16171.1 12.3611 92837.8 LINE MINIMIZER REDUCING GRADIENT FROM 8727.95 TO 8.72795 PRESSURE: 1817 -4512.47 -99.9922 -77.2491 -99.9922 -4545.74 11.3908 -77.2491 11.3908 -4171.98 GPRESSURE: 1817 -4522.25 -98.3708 -80.3855 -103.152 -4554.59 15.472 -79.3976 15.8517 -4179.17 ENERGY: 1817 2549.3325 3610.5004 5586.9825 9.9137 -89957.9801 2059.8543 0.0000 0.0000 0.0000 -76141.3968 0.0000 -76141.3968 -76141.3968 0.0000 -4410.0616 -4418.6705 329585.6008 -4410.0616 -4418.6705 PRESSURE: 1818 -4493.21 -97.7141 -77.9398 -97.7141 -4531.59 13.7787 -77.9398 13.7787 -4153.83 GPRESSURE: 1818 -4516.98 -94.6406 -80.8928 -99.7161 -4551.22 18.2191 -80.6667 18.4619 -4172.85 ENERGY: 1818 2547.4138 3609.0635 5586.9620 10.0772 -89954.6559 2058.5603 0.0000 0.0000 0.0000 -76142.5791 0.0000 -76142.5791 -76142.5791 0.0000 -4392.8774 -4413.6831 329585.6008 -4392.8774 -4413.6831 PRESSURE: 1819 -4456.5 -93.2178 -79.569 -93.2178 -4504.83 18.6189 -79.569 18.6189 -4119.37 GPRESSURE: 1819 -4507.08 -87.2401 -82.0632 -92.8905 -4544.94 23.7714 -83.3549 23.7469 -4160.88 ENERGY: 1819 2549.2918 3608.5654 5587.0302 10.5898 -89948.0700 2056.2565 0.0000 0.0000 0.0000 -76136.3363 0.0000 -76136.3363 -76136.3363 0.0000 -4360.2339 -4404.2980 329585.6008 -4360.2339 -4404.2980 LINE MINIMIZER BRACKET: DX 0.000632679 0.00126536 DU -1.18234 6.24285 DUDX -4168 389.413 9496.99 PRESSURE: 1820 -4495.1 -97.9428 -77.8612 -97.9428 -4532.98 13.5337 -77.8612 13.5337 -4155.62 GPRESSURE: 1820 -4517.49 -95.0143 -80.8342 -100.061 -4551.55 17.9389 -80.5306 18.1951 -4173.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2547.5199 3609.1716 5586.9624 10.0581 -89954.9859 2058.6854 0.0000 0.0000 0.0000 -76142.5885 0.0000 -76142.5885 -76142.5885 0.0000 -4394.5681 -4414.1713 329585.6008 -4394.5681 -4414.1713 LINE MINIMIZER BRACKET: DX 0.000569411 6.32679e-05 DU -1.19172 0.00938155 DUDX -4168 -66.2 389.413 PRESSURE: 1821 -4494.81 -97.9099 -77.8757 -97.9099 -4532.78 13.5682 -77.8757 13.5682 -4155.35 GPRESSURE: 1821 -4517.41 -94.959 -80.8456 -100.01 -4551.51 17.9786 -80.554 18.2328 -4173.39 ENERGY: 1821 2547.5023 3609.1544 5586.9623 10.0610 -89954.9395 2058.6660 0.0000 0.0000 0.0000 -76142.5935 0.0000 -76142.5935 -76142.5935 0.0000 -4394.3121 -4414.1010 329585.6008 -4394.3121 -4414.1010 LINE MINIMIZER BRACKET: DX 9.7638e-06 5.35041e-05 DU -0.00496636 0.0143479 DUDX -66.2 4.11491 389.413 LINE MINIMIZER REDUCING GRADIENT FROM 10200 TO 10.2 PRESSURE: 1822 -4504.1 -101.145 -76.717 -101.145 -4536.25 13.4317 -76.717 13.4317 -4160.64 GPRESSURE: 1822 -4522.19 -96.1457 -79.3304 -100.647 -4549.24 17.1778 -80.2641 18.4005 -4173.01 ENERGY: 1822 2549.7760 3609.0755 5586.9519 10.1208 -89960.3979 2058.0636 0.0000 0.0000 0.0000 -76146.4101 0.0000 -76146.4101 -76146.4101 0.0000 -4400.3271 -4414.8133 329585.6008 -4400.3271 -4414.8133 PRESSURE: 1823 -4513.66 -104.426 -75.5713 -104.426 -4540.02 13.262 -75.5713 13.262 -4166.32 GPRESSURE: 1823 -4526.9 -97.3841 -77.8288 -101.338 -4546.95 16.3517 -79.9846 18.5437 -4172.68 ENERGY: 1823 2553.0686 3609.4353 5586.9637 10.2006 -89965.8199 2057.5737 0.0000 0.0000 0.0000 -76148.5780 0.0000 -76148.5780 -76148.5780 0.0000 -4406.6639 -4415.5090 329585.6008 -4406.6639 -4415.5090 PRESSURE: 1824 -4534.15 -110.949 -73.2611 -110.949 -4548.71 12.8952 -73.2611 12.8952 -4178.9 GPRESSURE: 1824 -4536.68 -99.8468 -74.7899 -102.7 -4542.5 14.6859 -79.3999 18.825 -4172.23 ENERGY: 1824 2562.7089 3611.4710 5587.0552 10.4202 -89976.7918 2056.9267 0.0000 0.0000 0.0000 -76148.2098 0.0000 -76148.2098 -76148.2098 0.0000 -4420.5855 -4417.1361 329585.6008 -4420.5855 -4417.1361 LINE MINIMIZER BRACKET: DX 0.000451969 0.000903938 DU -2.16787 0.36815 DUDX -6653.14 -3109.32 3969.59 PRESSURE: 1825 -4522.53 -107.3 -74.5463 -107.3 -4543.7 13.0858 -74.5463 13.0858 -4171.71 GPRESSURE: 1825 -4531.2 -98.4568 -76.4828 -101.927 -4544.99 15.5993 -79.7235 18.6523 -4172.48 ENERGY: 1825 2556.8282 3610.1189 5586.9929 10.2879 -89970.6789 2057.2333 0.0000 0.0000 0.0000 -76149.2177 0.0000 -76149.2177 -76149.2177 0.0000 -4412.6477 -4416.2238 329585.6008 -4412.6477 -4416.2238 LINE MINIMIZER BRACKET: DX 0.000399625 0.000504314 DU -0.639702 1.00785 DUDX -3109.32 21.6105 3969.59 PRESSURE: 1826 -4521.62 -107.01 -74.6449 -107.01 -4543.33 13.1028 -74.6449 13.1028 -4171.15 GPRESSURE: 1826 -4530.77 -98.3462 -76.6136 -101.865 -4545.19 15.674 -79.7459 18.641 -4172.49 ENERGY: 1826 2556.4164 3610.0351 5586.9892 10.2784 -89970.1895 2057.2634 0.0000 0.0000 0.0000 -76149.2069 0.0000 -76149.2069 -76149.2069 0.0000 -4412.0323 -4416.1474 329585.6008 -4412.0323 -4416.1474 LINE MINIMIZER BRACKET: DX 3.99625e-05 0.000504314 DU -0.0107938 1.00785 DUDX -291.369 21.6105 3969.59 PRESSURE: 1827 -4522.44 -107.27 -74.5546 -107.27 -4543.66 13.0878 -74.5546 13.0878 -4171.65 GPRESSURE: 1827 -4531.16 -98.4455 -76.4942 -101.92 -4545.01 15.607 -79.7243 18.6513 -4172.48 ENERGY: 1827 2556.7867 3610.1104 5586.9926 10.2869 -89970.6294 2057.2362 0.0000 0.0000 0.0000 -76149.2166 0.0000 -76149.2166 -76149.2166 0.0000 -4412.5853 -4416.2155 329585.6008 -4412.5853 -4416.2155 LINE MINIMIZER BRACKET: DX 3.99625e-06 0.000504314 DU -0.0010864 1.00785 DUDX -9.68261 21.6105 3969.59 LINE MINIMIZER REDUCING GRADIENT FROM 13019.6 TO 13.0196 PRESSURE: 1828 -4527.7 -103.557 -75.8673 -103.557 -4557.18 13.6022 -75.8673 13.6022 -4181.39 GPRESSURE: 1828 -4528.11 -94.7533 -76.5905 -97.0433 -4550.39 14.4189 -79.8336 17.7276 -4173.19 ENERGY: 1828 2558.7296 3610.6095 5587.0260 10.2790 -89976.6592 2056.7089 0.0000 0.0000 0.0000 -76153.3063 0.0000 -76153.3063 -76153.3063 0.0000 -4422.0900 -4417.2298 329585.6008 -4422.0900 -4417.2298 PRESSURE: 1829 -4533.39 -99.8277 -77.1897 -99.8277 -4571.17 14.0659 -77.1897 14.0659 -4191.59 GPRESSURE: 1829 -4525.05 -91.0532 -76.6882 -92.1575 -4555.8 13.1799 -79.9398 16.7639 -4173.9 ENERGY: 1829 2561.9057 3611.5016 5587.0754 10.2815 -89982.6953 2056.3361 0.0000 0.0000 0.0000 -76155.5951 0.0000 -76155.5951 -76155.5951 0.0000 -4432.0530 -4418.2507 329585.6008 -4432.0530 -4418.2507 PRESSURE: 1830 -4546.21 -92.3729 -79.8669 -92.3729 -4600.56 14.8715 -79.8669 14.8715 -4213.67 GPRESSURE: 1830 -4519.01 -83.6837 -76.8805 -82.4101 -4566.66 10.5809 -80.1618 14.7347 -4175.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2571.9609 3614.4642 5587.2223 10.3182 -89994.8854 2056.0462 0.0000 0.0000 0.0000 -76154.8735 0.0000 -76154.8735 -76154.8735 0.0000 -4453.4788 -4420.4339 329585.6008 -4453.4788 -4420.4339 LINE MINIMIZER BRACKET: DX 0.00038386 0.00076772 DU -2.28877 0.72161 DUDX -8353.62 -3690.78 5628.4 PRESSURE: 1831 -4538.25 -96.8719 -78.2506 -96.8719 -4582.66 14.3914 -78.2506 14.3914 -4200.14 GPRESSURE: 1831 -4522.6 -88.1266 -76.7631 -88.2863 -4560.12 12.1477 -80.0261 15.9544 -4174.56 ENERGY: 1831 2565.3208 3612.4940 5587.1262 10.2911 -89987.5316 2056.1483 0.0000 0.0000 0.0000 -76156.1513 0.0000 -76156.1513 -76156.1513 0.0000 -4440.3481 -4419.0940 329585.6008 -4440.3481 -4419.0940 LINE MINIMIZER BRACKET: DX 0.000305945 0.000461776 DU -0.556169 1.27778 DUDX -3690.78 23.941 5628.4 PRESSURE: 1832 -4537.75 -97.1744 -78.1455 -97.1744 -4581.5 14.3593 -78.1455 14.3593 -4199.27 GPRESSURE: 1832 -4522.85 -88.4254 -76.7578 -88.6796 -4559.68 12.2511 -80.019 16.0363 -4174.5 ENERGY: 1832 2564.9440 3612.3835 5587.1207 10.2898 -89987.0484 2056.1627 0.0000 0.0000 0.0000 -76156.1477 0.0000 -76156.1477 -76156.1477 0.0000 -4439.5062 -4419.0096 329585.6008 -4439.5062 -4419.0096 LINE MINIMIZER BRACKET: DX 3.05945e-05 0.000461776 DU -0.00353049 1.27778 DUDX -347.499 23.941 5628.4 PRESSURE: 1833 -4538.2 -96.9008 -78.2414 -96.9008 -4582.54 14.3892 -78.2414 14.3892 -4200.05 GPRESSURE: 1833 -4522.63 -88.1551 -76.764 -88.3244 -4560.07 12.1592 -80.0268 15.9637 -4174.56 ENERGY: 1833 2565.2827 3612.4828 5587.1257 10.2909 -89987.4837 2056.1497 0.0000 0.0000 0.0000 -76156.1519 0.0000 -76156.1519 -76156.1519 0.0000 -4440.2643 -4419.0862 329585.6008 -4440.2643 -4419.0862 LINE MINIMIZER BRACKET: DX 2.7535e-05 3.05945e-06 DU -0.00413095 0.000600462 DUDX -347.499 -13.1963 23.941 PRESSURE: 1834 -4538.2 -96.8979 -78.2426 -96.8979 -4582.56 14.3891 -78.2426 14.3891 -4200.06 GPRESSURE: 1834 -4522.63 -88.1522 -76.7642 -88.3205 -4560.08 12.1578 -80.027 15.9625 -4174.56 ENERGY: 1834 2565.2865 3612.4839 5587.1257 10.2910 -89987.4888 2056.1495 0.0000 0.0000 0.0000 -76156.1521 0.0000 -76156.1521 -76156.1521 0.0000 -4440.2730 -4419.0874 329585.6008 -4440.2730 -4419.0874 LINE MINIMIZER BRACKET: DX 3.05945e-07 2.7535e-06 DU -0.000263167 0.00086363 DUDX -13.1963 -9.48315 23.941 LINE MINIMIZER REDUCING GRADIENT FROM 13226.2 TO 13.2262 PRESSURE: 1835 -4533.89 -97.5893 -78.2758 -97.5893 -4574.86 17.6368 -78.2758 17.6368 -4188.15 GPRESSURE: 1835 -4522.48 -91.3999 -75.808 -91.0612 -4557.93 14.4079 -78.6626 17.4437 -4170.24 ENERGY: 1835 2562.1658 3611.3077 5587.1361 10.2538 -89986.9105 2055.6601 0.0000 0.0000 0.0000 -76160.3871 0.0000 -76160.3871 -76160.3871 0.0000 -4432.2962 -4416.8859 329585.6008 -4432.2962 -4416.8859 PRESSURE: 1836 -4529.93 -98.3153 -78.3792 -98.3153 -4567.49 20.8745 -78.3792 20.8745 -4176.62 GPRESSURE: 1836 -4522.2 -94.6828 -74.8905 -93.8361 -4555.64 16.6454 -77.3429 18.9161 -4165.84 ENERGY: 1836 2559.9292 3610.4724 5587.1640 10.2439 -89986.2823 2055.3306 0.0000 0.0000 0.0000 -76163.1422 0.0000 -76163.1422 -76163.1422 0.0000 -4424.6836 -4414.5588 329585.6008 -4424.6836 -4414.5588 PRESSURE: 1837 -4523.59 -99.6999 -78.5827 -99.6999 -4554.12 27.359 -78.5827 27.359 -4154.85 GPRESSURE: 1837 -4521.67 -101.184 -72.955 -99.3146 -4551 21.1428 -74.6127 21.8832 -4156.84 ENERGY: 1837 2558.1050 3609.8243 5587.2721 10.3048 -89985.1243 2055.1428 0.0000 0.0000 0.0000 -76164.4752 0.0000 -76164.4752 -76164.4752 0.0000 -4410.8511 -4409.8346 329585.6008 -4410.8511 -4409.8346 PRESSURE: 1838 -4516.8 -102.522 -79.4239 -102.522 -4532.38 40.4329 -79.4239 40.4329 -4116.72 GPRESSURE: 1838 -4520.42 -114.257 -69.1364 -110.308 -4541.1 30.2392 -69.2678 27.9424 -4138.47 ENERGY: 1838 2565.0337 3612.6179 5587.6908 10.7438 -89983.0490 2056.5958 0.0000 0.0000 0.0000 -76150.3669 0.0000 -76150.3669 -76150.3669 0.0000 -4388.6333 -4399.9931 329585.6008 -4388.6333 -4399.9931 LINE MINIMIZER BRACKET: DX 0.000739311 0.00147862 DU -1.33301 14.1083 DUDX -5593.05 2005.13 17114.9 PRESSURE: 1839 -4525.03 -99.3387 -78.5081 -99.3387 -4557.5 25.6605 -78.5081 25.6605 -4160.39 GPRESSURE: 1839 -4521.77 -99.4758 -73.4539 -97.8757 -4552.26 19.9674 -75.3211 21.1094 -4159.21 ENERGY: 1839 2558.2430 3609.8627 5587.2370 10.2784 -89985.4111 2055.1320 0.0000 0.0000 0.0000 -76164.6579 0.0000 -76164.6579 -76164.6579 0.0000 -4414.3057 -4411.0797 329585.6008 -4414.3057 -4411.0797 LINE MINIMIZER BRACKET: DX 0.000544675 0.000194636 DU -1.51577 0.182765 DUDX -5593.05 8.00254 2005.13 LINE MINIMIZER REDUCING GRADIENT FROM 12646.4 TO 12.6464 PRESSURE: 1840 -4510.89 -91.2962 -75.2635 -91.2962 -4547.7 21.9282 -75.2635 21.9282 -4168.69 GPRESSURE: 1840 -4517.06 -95.0705 -71.2774 -91.7543 -4555.95 17.0007 -74.4744 17.5383 -4181.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2552.1471 3608.2418 5587.1297 10.2349 -89983.8142 2055.7289 0.0000 0.0000 0.0000 -76170.3317 0.0000 -76170.3317 -76170.3317 0.0000 -4409.0926 -4418.2655 329585.6008 -4409.0926 -4418.2655 PRESSURE: 1841 -4498.53 -83.2814 -72.1331 -83.2814 -4539.55 18.098 -72.1331 18.098 -4179.03 GPRESSURE: 1841 -4512.33 -90.7405 -69.1001 -85.7149 -4559.65 13.9208 -73.6569 13.8697 -4204.69 ENERGY: 1841 2550.9028 3607.9136 5587.0646 10.2384 -89982.2694 2056.8557 0.0000 0.0000 0.0000 -76169.2943 0.0000 -76169.2943 -76169.2943 0.0000 -4405.7035 -4425.5572 329585.6008 -4405.7035 -4425.5572 LINE MINIMIZER BRACKET: DX 0.000710225 0.000710225 DU -5.67381 1.03746 DUDX -12646.4 -3215.6 6208.78 PRESSURE: 1842 -4506.44 -88.5236 -74.1757 -88.5236 -4544.73 20.5881 -74.1757 20.5881 -4172.03 GPRESSURE: 1842 -4515.43 -93.5582 -70.5274 -89.6565 -4557.24 15.9191 -74.1909 16.254 -4189.64 ENERGY: 1842 2551.1718 3607.9831 5587.1026 10.2308 -89983.2860 2056.0571 0.0000 0.0000 0.0000 -76170.7406 0.0000 -76170.7406 -76170.7406 0.0000 -4407.7314 -4420.7716 329585.6008 -4407.7314 -4420.7716 LINE MINIMIZER BRACKET: DX 0.000244186 0.000466039 DU -0.408897 1.44636 DUDX -3215.6 25.1692 6208.78 PRESSURE: 1843 -4506.88 -88.7997 -74.2854 -88.7997 -4545.01 20.7241 -74.2854 20.7241 -4171.68 GPRESSURE: 1843 -4515.6 -93.7087 -70.6044 -89.8648 -4557.11 16.0286 -74.2207 16.3843 -4188.85 ENERGY: 1843 2551.2435 3608.0021 5587.1051 10.2309 -89983.3367 2056.0215 0.0000 0.0000 0.0000 -76170.7336 0.0000 -76170.7336 -76170.7336 0.0000 -4407.8556 -4420.5183 329585.6008 -4407.8556 -4420.5183 LINE MINIMIZER BRACKET: DX 2.44186e-05 0.000466039 DU -0.00707771 1.44636 DUDX -298.89 25.1692 6208.78 PRESSURE: 1844 -4506.48 -88.5496 -74.188 -88.5496 -4544.75 20.6036 -74.188 20.6036 -4171.99 GPRESSURE: 1844 -4515.45 -93.572 -70.5362 -89.6756 -4557.22 15.932 -74.1949 16.2689 -4189.56 ENERGY: 1844 2551.1787 3607.9849 5587.1028 10.2308 -89983.2887 2056.0535 0.0000 0.0000 0.0000 -76170.7379 0.0000 -76170.7379 -76170.7379 0.0000 -4407.7409 -4420.7433 329585.6008 -4407.7409 -4420.7433 LINE MINIMIZER BRACKET: DX 2.44186e-06 0.000466039 DU -0.00275652 1.44636 DUDX -7.2374 25.1692 6208.78 LINE MINIMIZER REDUCING GRADIENT FROM 11571.9 TO 11.5719 PRESSURE: 1845 -4512.87 -89.6724 -76.4397 -89.6724 -4550.91 18.8735 -76.4397 18.8735 -4173.33 GPRESSURE: 1845 -4517.23 -94.6806 -72.2272 -90.6553 -4560.52 14.6535 -76.4739 14.2281 -4188.05 ENERGY: 1845 2551.5590 3607.6708 5586.9728 10.1903 -89986.9816 2056.3836 0.0000 0.0000 0.0000 -76174.2050 0.0000 -76174.2050 -76174.2050 0.0000 -4412.3726 -4421.9319 329585.6008 -4412.3726 -4421.9319 PRESSURE: 1846 -4519.51 -90.7935 -78.7447 -90.7935 -4557.37 17.1305 -78.7447 17.1305 -4174.98 GPRESSURE: 1846 -4518.87 -95.8035 -73.9506 -91.6398 -4563.78 13.3577 -78.7892 12.1752 -4186.47 ENERGY: 1846 2552.7295 3607.6209 5586.8524 10.1612 -89990.6219 2056.8172 0.0000 0.0000 0.0000 -76176.4407 0.0000 -76176.4407 -76176.4407 0.0000 -4417.2831 -4423.0395 329585.6008 -4417.2831 -4423.0395 PRESSURE: 1847 -4533.94 -92.8672 -83.3383 -92.8672 -4571.22 13.559 -83.3383 13.559 -4179.47 GPRESSURE: 1847 -4522.17 -97.9148 -77.3096 -93.4813 -4570.21 10.6703 -83.3585 7.982 -4183.44 ENERGY: 1847 2557.4430 3608.3129 5586.6407 10.1365 -89997.9722 2057.9917 0.0000 0.0000 0.0000 -76177.4474 0.0000 -76177.4474 -76177.4474 0.0000 -4428.2101 -4425.2740 329585.6008 -4428.2101 -4425.2740 PRESSURE: 1848 -4567.36 -96.8376 -92.7602 -96.8376 -4603.05 6.34773 -92.7602 6.34773 -4193.3 GPRESSURE: 1848 -4528.71 -102.093 -83.9897 -97.0904 -4583.15 5.1765 -92.5486 -0.482281 -4177.91 ENERGY: 1848 2576.3794 3612.8587 5586.3342 10.2186 -90013.0021 2061.5497 0.0000 0.0000 0.0000 -76165.6616 0.0000 -76165.6616 -76165.6616 0.0000 -4454.5729 -4429.9212 329585.6008 -4454.5729 -4429.9212 LINE MINIMIZER BRACKET: DX 0.000695199 0.0013904 DU -1.00666 11.7858 DUDX -4875.9 1815.67 15196 PRESSURE: 1849 -4529.78 -92.3108 -82.0454 -92.3108 -4567.26 14.537 -82.0454 14.537 -4178.1 GPRESSURE: 1849 -4521.25 -97.3434 -76.3688 -92.9845 -4568.45 11.4033 -82.0788 9.13234 -4184.31 ENERGY: 1849 2555.8141 3608.0145 5586.6957 10.1389 -89995.9377 2057.6241 0.0000 0.0000 0.0000 -76177.6504 0.0000 -76177.6504 -76177.6504 0.0000 -4425.0449 -4424.6719 329585.6008 -4425.0449 -4424.6719 LINE MINIMIZER BRACKET: DX 0.00050182 0.000193378 DU -1.20968 0.203017 DUDX -4875.9 -45.455 1815.67 PRESSURE: 1850 -4530.2 -92.3652 -82.17 -92.3652 -4567.66 14.4363 -82.17 14.4363 -4178.24 GPRESSURE: 1850 -4521.35 -97.3994 -76.4585 -93.0326 -4568.63 11.3276 -82.2023 9.01389 -4184.23 TIMING: 1850 CPU: 19.0427, 0.00974816/step Wall: 19.0427, 0.00974816/step, 0.00582182 hours remaining, 3688.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 2555.9660 3608.0407 5586.6900 10.1385 -89996.1483 2057.6595 0.0000 0.0000 0.0000 -76177.6536 0.0000 -76177.6536 -76177.6536 0.0000 -4425.3649 -4424.7407 329585.6008 -4425.3649 -4424.7407 LINE MINIMIZER BRACKET: DX 1.93378e-05 0.000174041 DU -0.00320847 0.206226 DUDX -45.455 140.636 1815.67 PRESSURE: 1851 -4530.1 -92.3535 -82.1405 -92.3535 -4567.57 14.4579 -82.1405 14.4579 -4178.21 GPRESSURE: 1851 -4521.33 -97.3873 -76.4372 -93.0221 -4568.6 11.3433 -82.173 9.03921 -4184.25 ENERGY: 1851 2555.9309 3608.0346 5586.6913 10.1386 -89996.1002 2057.6513 0.0000 0.0000 0.0000 -76177.6535 0.0000 -76177.6535 -76177.6535 0.0000 -4425.2917 -4424.7252 329585.6008 -4425.2917 -4424.7252 LINE MINIMIZER BRACKET: DX 4.43578e-06 0.000174041 DU -0.000127874 0.206226 DUDX 97.9518 140.636 1815.67 PRESSURE: 1852 -4530.2 -92.3652 -82.17 -92.3652 -4567.66 14.4363 -82.17 14.4363 -4178.24 GPRESSURE: 1852 -4521.35 -97.3994 -76.4585 -93.0326 -4568.63 11.3276 -82.2023 9.01388 -4184.23 ENERGY: 1852 2555.9660 3608.0407 5586.6900 10.1385 -89996.1482 2057.6595 0.0000 0.0000 0.0000 -76177.6536 0.0000 -76177.6536 -76177.6536 0.0000 -4425.3649 -4424.7407 329585.6008 -4425.3649 -4424.7407 LINE MINIMIZER REDUCING GRADIENT FROM 10699.5 TO 10.6995 PRESSURE: 1853 -4543.62 -88.5581 -82.3343 -88.5581 -4581.6 14.7624 -82.3343 14.7624 -4195.24 GPRESSURE: 1853 -4521.24 -92.846 -76.1801 -91.4551 -4569.6 14.5471 -82.9745 9.67636 -4186.38 ENERGY: 1853 2558.2597 3608.8829 5586.5056 10.1740 -90004.7549 2058.0457 0.0000 0.0000 0.0000 -76182.8871 0.0000 -76182.8871 -76182.8871 0.0000 -4440.1539 -4425.7386 329585.6008 -4440.1539 -4425.7386 PRESSURE: 1854 -4558.32 -84.7416 -82.5033 -84.7416 -4596.93 15.0051 -82.5033 15.0051 -4213.53 GPRESSURE: 1854 -4521.14 -88.3123 -75.863 -89.8922 -4570.77 17.6759 -83.7367 10.2434 -4188.59 ENERGY: 1854 2563.1111 3610.6492 5586.3723 10.2676 -90013.4344 2058.7502 0.0000 0.0000 0.0000 -76184.2841 0.0000 -76184.2841 -76184.2841 0.0000 -4456.2599 -4426.8365 329585.6008 -4456.2599 -4426.8365 PRESSURE: 1855 -4591.52 -76.8559 -82.8543 -76.8559 -4631.51 15.2922 -82.8543 15.2922 -4253.81 GPRESSURE: 1855 -4521.01 -79.0927 -75.1287 -86.5836 -4573.47 23.7185 -85.2332 11.148 -4193.1 ENERGY: 1855 2580.5079 3616.9539 5586.2596 10.6296 -90030.8735 2061.0998 0.0000 0.0000 0.0000 -76175.4227 0.0000 -76175.4227 -76175.4227 0.0000 -4492.2797 -4429.1949 329585.6008 -4492.2797 -4429.1949 LINE MINIMIZER BRACKET: DX 0.000672794 0.00134559 DU -1.397 8.86132 DUDX -4940.97 821.258 12360 PRESSURE: 1856 -4556.12 -85.2756 -82.4775 -85.2756 -4594.64 14.967 -82.4775 14.967 -4210.85 GPRESSURE: 1856 -4521.11 -88.9465 -75.908 -90.1058 -4570.56 17.2301 -83.6269 10.1588 -4188.27 ENERGY: 1856 2562.2679 3610.3427 5586.3881 10.2508 -90012.1760 2058.6311 0.0000 0.0000 0.0000 -76184.2955 0.0000 -76184.2955 -76184.2955 0.0000 -4453.8692 -4426.6465 329585.6008 -4453.8692 -4426.6465 LINE MINIMIZER BRACKET: DX 0.000577452 9.53417e-05 DU -1.40845 0.0114489 DUDX -4940.97 4.50205 821.258 LINE MINIMIZER REDUCING GRADIENT FROM 10233.9 TO 10.2339 PRESSURE: 1857 -4538.42 -87.2483 -82.8806 -87.2483 -4589.11 12.9028 -82.8806 12.9028 -4205.8 GPRESSURE: 1857 -4515.55 -88.6905 -78.1381 -91.271 -4572.28 17.4577 -85.7575 11.1069 -4193.62 ENERGY: 1857 2558.7916 3609.1578 5586.3460 10.1946 -90012.6000 2059.1704 0.0000 0.0000 0.0000 -76188.9396 0.0000 -76188.9396 -76188.9396 0.0000 -4444.4452 -4427.1484 329585.6008 -4444.4452 -4427.1484 PRESSURE: 1858 -4522.1 -89.186 -83.277 -89.186 -4584.62 10.8538 -83.277 10.8538 -4201.99 GPRESSURE: 1858 -4510.13 -88.4083 -80.2997 -92.3978 -4573.96 17.6777 -87.8206 12.0467 -4199.09 ENERGY: 1858 2558.1173 3608.9638 5586.3476 10.1663 -90012.9996 2059.9818 0.0000 0.0000 0.0000 -76189.4227 0.0000 -76189.4227 -76189.4227 0.0000 -4436.2348 -4427.7282 329585.6008 -4436.2348 -4427.7282 PRESSURE: 1859 -4493.69 -93.1123 -84.1047 -93.1123 -4579.32 6.56436 -84.1047 6.56436 -4198.36 GPRESSURE: 1859 -4499.93 -87.9092 -84.4669 -94.7004 -4577.75 17.8409 -91.8109 13.6723 -4210.64 ENERGY: 1859 2565.1597 3611.5528 5586.4807 10.1940 -90014.0066 2062.4171 0.0000 0.0000 0.0000 -76178.2024 0.0000 -76178.2024 -76178.2024 0.0000 -4423.7884 -4429.4406 329585.6008 -4423.7884 -4429.4406 LINE MINIMIZER BRACKET: DX 0.00065167 0.00130334 DU -0.483108 11.2203 DUDX -3915.52 2396.08 15004.3 PRESSURE: 1860 -4528.15 -88.4327 -83.0878 -88.4327 -4586.18 11.6537 -83.0878 11.6537 -4203.3 GPRESSURE: 1860 -4512.17 -88.501 -79.4441 -91.9563 -4573.28 17.6165 -87.0008 11.7098 -4196.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2558.0444 3608.9209 5586.3419 10.1738 -90012.8359 2059.6399 0.0000 0.0000 0.0000 -76189.7151 0.0000 -76189.7151 -76189.7151 0.0000 -4439.2104 -4427.4819 329585.6008 -4439.2104 -4427.4819 LINE MINIMIZER BRACKET: DX 0.000402827 0.000248844 DU -0.775511 0.292403 DUDX -3915.52 -13.2238 2396.08 PRESSURE: 1861 -4527.53 -88.5148 -83.1112 -88.5148 -4586.01 11.5726 -83.1112 11.5726 -4203.16 GPRESSURE: 1861 -4511.95 -88.4982 -79.534 -92.0076 -4573.34 17.622 -87.088 11.7428 -4197.2 ENERGY: 1861 2558.0333 3608.9187 5586.3422 10.1729 -90012.8461 2059.6723 0.0000 0.0000 0.0000 -76189.7068 0.0000 -76189.7068 -76189.7068 0.0000 -4438.8974 -4427.4984 329585.6008 -4438.8974 -4427.4984 LINE MINIMIZER BRACKET: DX 0.000402827 2.48844e-05 DU -0.775511 0.00833729 DUDX -3915.52 -13.2238 227.726 PRESSURE: 1862 -4528.09 -88.4398 -83.0897 -88.4398 -4586.16 11.6469 -83.0897 11.6469 -4203.29 GPRESSURE: 1862 -4512.15 -88.4996 -79.4527 -91.9605 -4573.29 17.6183 -87.009 11.7145 -4197.02 ENERGY: 1862 2558.0431 3608.9206 5586.3419 10.1737 -90012.8377 2059.6431 0.0000 0.0000 0.0000 -76189.7153 0.0000 -76189.7153 -76189.7153 0.0000 -4439.1799 -4427.4844 329585.6008 -4439.1799 -4427.4844 LINE MINIMIZER BRACKET: DX 2.48844e-06 2.2396e-05 DU -0.000214995 0.00855229 DUDX -13.2238 10.8815 227.726 PRESSURE: 1863 -4528.1 -88.439 -83.0895 -88.439 -4586.16 11.6477 -83.0895 11.6477 -4203.29 GPRESSURE: 1863 -4512.15 -88.4997 -79.4518 -91.96 -4573.29 17.6182 -87.0082 11.7141 -4197.01 ENERGY: 1863 2558.0432 3608.9206 5586.3419 10.1737 -90012.8376 2059.6428 0.0000 0.0000 0.0000 -76189.7153 0.0000 -76189.7153 -76189.7153 0.0000 -4439.1830 -4427.4842 329585.6008 -4439.1830 -4427.4842 LINE MINIMIZER BRACKET: DX 2.48844e-07 2.2396e-05 DU -5.77637e-06 0.00855229 DUDX 8.47186 10.8815 227.726 PRESSURE: 1864 -4528.09 -88.4398 -83.0897 -88.4398 -4586.16 11.6469 -83.0897 11.6469 -4203.29 GPRESSURE: 1864 -4512.15 -88.4996 -79.4527 -91.9605 -4573.29 17.6183 -87.009 11.7145 -4197.02 ENERGY: 1864 2558.0431 3608.9206 5586.3419 10.1737 -90012.8377 2059.6431 0.0000 0.0000 0.0000 -76189.7153 0.0000 -76189.7153 -76189.7153 0.0000 -4439.1799 -4427.4844 329585.6008 -4439.1799 -4427.4844 LINE MINIMIZER REDUCING GRADIENT FROM 9304.16 TO 9.30416 PRESSURE: 1865 -4511.72 -88.8928 -81.9197 -88.8928 -4572.88 10.1339 -81.9197 10.1339 -4178.46 GPRESSURE: 1865 -4514.46 -86.0647 -80.1573 -89.3861 -4573.24 15.0402 -85.8854 11.1617 -4187.45 ENERGY: 1865 2553.8011 3607.9626 5586.3748 10.0215 -90011.5378 2059.5669 0.0000 0.0000 0.0000 -76193.8109 0.0000 -76193.8109 -76193.8109 0.0000 -4421.0179 -4425.0506 329585.6008 -4421.0179 -4425.0506 PRESSURE: 1866 -4496.63 -89.3672 -80.6894 -89.3672 -4560.59 8.66289 -80.6894 8.66289 -4154.88 GPRESSURE: 1866 -4516.96 -83.6561 -80.7589 -86.8396 -4573.24 12.4901 -84.658 10.6392 -4178.07 ENERGY: 1866 2552.3033 3607.8605 5586.4542 9.9200 -90010.2409 2059.7183 0.0000 0.0000 0.0000 -76193.9846 0.0000 -76193.9846 -76193.9846 0.0000 -4404.0315 -4422.7564 329585.6008 -4404.0315 -4422.7564 PRESSURE: 1867 -4470.23 -90.5072 -78.126 -90.5072 -4539.23 5.73981 -78.126 5.73981 -4111.1 GPRESSURE: 1867 -4522.49 -79.0576 -81.7315 -81.9699 -4573.58 7.36867 -81.9972 9.57262 -4159.52 ENERGY: 1867 2557.5271 3610.2246 5586.7536 9.8683 -90007.6004 2060.7013 0.0000 0.0000 0.0000 -76182.5255 0.0000 -76182.5255 -76182.5255 0.0000 -4373.5197 -4418.5297 329585.6008 -4373.5197 -4418.5297 LINE MINIMIZER BRACKET: DX 0.000644974 0.00128995 DU -0.173645 11.4591 DUDX -3237.77 2821.78 14924.5 PRESSURE: 1868 -4503.47 -89.1504 -81.2308 -89.1504 -4566.15 9.36003 -81.2308 9.36003 -4165.56 GPRESSURE: 1868 -4515.91 -84.7539 -80.4667 -88.002 -4573.31 13.6814 -85.2031 10.9059 -4182.39 ENERGY: 1868 2552.6468 3607.8009 5586.4121 9.9601 -90010.9059 2059.6210 0.0000 0.0000 0.0000 -76194.4650 0.0000 -76194.4650 -76194.4650 0.0000 -4411.7252 -4423.8708 329585.6008 -4411.7252 -4423.8708 LINE MINIMIZER BRACKET: DX 0.000350576 0.000294398 DU -0.654137 0.480492 DUDX -3237.77 56.665 2821.78 PRESSURE: 1869 -4504.27 -89.1145 -81.2938 -89.1145 -4566.81 9.43319 -81.2938 9.43319 -4166.82 GPRESSURE: 1869 -4515.76 -84.8745 -80.4296 -88.1291 -4573.31 13.8124 -85.2665 10.9267 -4182.89 ENERGY: 1869 2552.7258 3607.8057 5586.4078 9.9655 -90010.9660 2059.6125 0.0000 0.0000 0.0000 -76194.4487 0.0000 -76194.4487 -76194.4487 0.0000 -4412.6352 -4423.9836 329585.6008 -4412.6352 -4423.9836 LINE MINIMIZER BRACKET: DX 3.50576e-05 0.000294398 DU -0.0163939 0.480492 DUDX -272.744 56.665 2821.78 PRESSURE: 1870 -4503.56 -89.1489 -81.2374 -89.1489 -4566.21 9.36766 -81.2374 9.36766 -4165.68 GPRESSURE: 1870 -4515.9 -84.7683 -80.4635 -88.0168 -4573.31 13.6948 -85.2097 10.9083 -4182.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2552.6543 3607.8013 5586.4117 9.9606 -90010.9147 2059.6201 0.0000 0.0000 0.0000 -76194.4667 0.0000 -76194.4667 -76194.4667 0.0000 -4411.8194 -4423.8853 329585.6008 -4411.8194 -4423.8853 LINE MINIMIZER BRACKET: DX 3.15518e-05 3.50576e-06 DU -0.0180664 0.00167244 DUDX -272.744 23.734 56.665 PRESSURE: 1871 -4503.63 -89.1421 -81.2466 -89.1421 -4566.27 9.37037 -81.2466 9.37037 -4165.8 GPRESSURE: 1871 -4515.88 -84.7757 -80.4637 -88.0246 -4573.31 13.7026 -85.2193 10.9065 -4182.49 ENERGY: 1871 2552.6612 3607.8016 5586.4113 9.9611 -90010.9201 2059.6193 0.0000 0.0000 0.0000 -76194.4656 0.0000 -76194.4656 -76194.4656 0.0000 -4411.9011 -4423.8954 329585.6008 -4411.9011 -4423.8954 LINE MINIMIZER BRACKET: DX 3.15518e-06 3.50576e-06 DU -0.00109604 0.00167244 DUDX -5.92326 23.734 56.665 LINE MINIMIZER REDUCING GRADIENT FROM 8539.23 TO 8.53923 PRESSURE: 1872 -4497.71 -90.4059 -80.6617 -90.4059 -4564.1 12.5698 -80.6617 12.5698 -4177.21 GPRESSURE: 1872 -4510.6 -85.5108 -79.9102 -88.9377 -4569.88 15.2984 -83.3595 12.9991 -4186.46 ENERGY: 1872 2553.2692 3608.2709 5586.4681 9.9203 -90015.9449 2059.7225 0.0000 0.0000 0.0000 -76198.2939 0.0000 -76198.2939 -76198.2939 0.0000 -4413.0068 -4422.3152 329585.6008 -4413.0068 -4422.3152 PRESSURE: 1873 -4493 -91.7231 -80.0083 -91.7231 -4562.89 15.7734 -80.0083 15.7734 -4189.59 GPRESSURE: 1873 -4505.54 -86.3066 -79.2605 -89.9101 -4566.51 16.8799 -81.4135 15.0771 -4190.47 ENERGY: 1873 2555.9868 3609.4956 5586.5611 9.9238 -90020.9903 2060.0164 0.0000 0.0000 0.0000 -76199.0068 0.0000 -76199.0068 -76199.0068 0.0000 -4415.1607 -4420.8398 329585.6008 -4415.1607 -4420.8398 PRESSURE: 1874 -4486.86 -94.492 -78.6798 -94.492 -4563.47 22.0734 -78.6798 22.0734 -4217.54 GPRESSURE: 1874 -4495.74 -88.0679 -77.8838 -91.9886 -4560.05 19.8777 -77.4627 19.0792 -4198.89 ENERGY: 1874 2567.7601 3614.2119 5586.8578 10.0662 -90031.1529 2061.1747 0.0000 0.0000 0.0000 -76191.0821 0.0000 -76191.0821 -76191.0821 0.0000 -4422.6270 -4418.2263 329585.6008 -4422.6270 -4418.2263 LINE MINIMIZER BRACKET: DX 0.000634923 0.00126985 DU -0.712852 7.92464 DUDX -3633.48 1276.73 11114.8 PRESSURE: 1875 -4494.13 -91.3753 -80.2051 -91.3753 -4563.1 14.9322 -80.2051 14.9322 -4186.17 GPRESSURE: 1875 -4506.86 -86.0967 -79.4592 -89.6529 -4567.38 16.4717 -81.9551 14.5378 -4189.37 ENERGY: 1875 2555.0577 3609.0960 5586.5328 9.9185 -90019.6315 2059.9196 0.0000 0.0000 0.0000 -76199.1070 0.0000 -76199.1070 -76199.1070 0.0000 -4414.4683 -4421.2034 329585.6008 -4414.4683 -4421.2034 LINE MINIMIZER BRACKET: DX 0.000466005 0.000168918 DU -0.813076 0.100224 DUDX -3633.48 -30.1079 1276.73 PRESSURE: 1876 -4494.02 -91.4063 -80.1782 -91.4063 -4563.09 15.0167 -80.1782 15.0167 -4186.52 GPRESSURE: 1876 -4506.73 -86.114 -79.4319 -89.6742 -4567.3 16.5129 -81.8941 14.5922 -4189.48 ENERGY: 1876 2555.1439 3609.1335 5586.5355 9.9189 -90019.7734 2059.9287 0.0000 0.0000 0.0000 -76199.1129 0.0000 -76199.1129 -76199.1129 0.0000 -4414.5412 -4421.1736 329585.6008 -4414.5412 -4421.1736 LINE MINIMIZER BRACKET: DX 1.68918e-05 0.000152026 DU -0.00589982 0.106124 DUDX -30.1079 100.566 1276.73 PRESSURE: 1877 -4494.03 -91.4034 -80.1811 -91.4034 -4563.09 15.0075 -80.1811 15.0075 -4186.48 GPRESSURE: 1877 -4506.75 -86.1124 -79.4348 -89.6722 -4567.31 16.5086 -81.9008 14.5863 -4189.47 ENERGY: 1877 2555.1342 3609.1293 5586.5352 9.9188 -90019.7585 2059.9276 0.0000 0.0000 0.0000 -76199.1133 0.0000 -76199.1133 -76199.1133 0.0000 -4414.5342 -4421.1782 329585.6008 -4414.5342 -4421.1782 LINE MINIMIZER BRACKET: DX 1.50036e-05 1.88817e-06 DU -0.00631103 0.000411215 DUDX -30.1079 85.9631 100.566 PRESSURE: 1878 -4494.04 -91.4003 -80.1831 -91.4003 -4563.09 15.0001 -80.1831 15.0001 -4186.45 GPRESSURE: 1878 -4506.76 -86.1106 -79.4368 -89.6698 -4567.31 16.505 -81.906 14.5816 -4189.46 ENERGY: 1878 2555.1265 3609.1260 5586.5349 9.9188 -90019.7448 2059.9268 0.0000 0.0000 0.0000 -76199.1118 0.0000 -76199.1118 -76199.1118 0.0000 -4414.5264 -4421.1795 329585.6008 -4414.5264 -4421.1795 LINE MINIMIZER BRACKET: DX 1.50036e-06 1.88817e-06 DU -0.00150847 0.000411215 DUDX 74.3593 85.9631 100.566 PRESSURE: 1879 -4494.03 -91.4034 -80.1811 -91.4034 -4563.09 15.0075 -80.1811 15.0075 -4186.48 GPRESSURE: 1879 -4506.75 -86.1124 -79.4348 -89.6722 -4567.31 16.5086 -81.9008 14.5863 -4189.47 ENERGY: 1879 2555.1342 3609.1293 5586.5352 9.9188 -90019.7585 2059.9276 0.0000 0.0000 0.0000 -76199.1133 0.0000 -76199.1133 -76199.1133 0.0000 -4414.5342 -4421.1782 329585.6008 -4414.5342 -4421.1782 LINE MINIMIZER REDUCING GRADIENT FROM 8017.98 TO 8.01798 PRESSURE: 1880 -4501.48 -90.9294 -81.2971 -90.9294 -4575.54 17.2902 -81.2971 17.2902 -4186.52 GPRESSURE: 1880 -4506.33 -86.8161 -79.6233 -90.3148 -4571.65 18.1907 -81.5238 16.6597 -4182.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2557.7169 3609.2921 5586.4833 9.9285 -90025.9578 2059.9097 0.0000 0.0000 0.0000 -76202.6273 0.0000 -76202.6273 -76202.6273 0.0000 -4421.1830 -4420.0849 329585.6008 -4421.1830 -4420.0849 PRESSURE: 1881 -4509.94 -90.4614 -82.4149 -90.4614 -4588.86 19.5729 -82.4149 19.5729 -4187.54 GPRESSURE: 1881 -4505.97 -87.5129 -79.7982 -90.9444 -4575.97 19.8613 -81.1295 18.7207 -4175.17 ENERGY: 1881 2562.2666 3610.1376 5586.4558 9.9514 -90032.1363 2060.0620 0.0000 0.0000 0.0000 -76203.2630 0.0000 -76203.2630 -76203.2630 0.0000 -4428.7795 -4419.0352 329585.6008 -4428.7795 -4419.0352 PRESSURE: 1882 -4529.85 -89.7544 -84.5098 -89.7544 -4618.54 23.7965 -84.5098 23.7965 -4192.63 GPRESSURE: 1882 -4505.43 -89.101 -79.9657 -92.3818 -4585 22.8302 -80.1499 22.4773 -4161.37 ENERGY: 1882 2577.2652 3613.8775 5586.4740 10.0373 -90044.5949 2060.8773 0.0000 0.0000 0.0000 -76196.0636 0.0000 -76196.0636 -76196.0636 0.0000 -4447.0067 -4417.2649 329585.6008 -4447.0067 -4417.2649 LINE MINIMIZER BRACKET: DX 0.000617075 0.00123415 DU -0.635651 7.19933 DUDX -3416.51 1183.67 10383.9 PRESSURE: 1883 -4507.59 -90.5548 -82.1317 -90.5548 -4585.23 18.9879 -82.1317 18.9879 -4187.18 GPRESSURE: 1883 -4506.07 -87.297 -79.7683 -90.7481 -4574.82 19.4409 -81.2521 18.1965 -4177.07 ENERGY: 1883 2560.8576 3609.8447 5586.4608 9.9439 -90030.4928 2060.0046 0.0000 0.0000 0.0000 -76203.3811 0.0000 -76203.3811 -76203.3811 0.0000 -4426.6631 -4419.3185 329585.6008 -4426.6631 -4419.3185 LINE MINIMIZER BRACKET: DX 0.000452104 0.00016497 DU -0.753809 0.118158 DUDX -3416.51 -46.0153 1183.67 PRESSURE: 1884 -4507.84 -90.5559 -82.1626 -90.5559 -4585.6 19.0497 -82.1626 19.0497 -4187.22 GPRESSURE: 1884 -4506.08 -87.3288 -79.7739 -90.7782 -4574.95 19.4866 -81.2427 18.2526 -4176.89 ENERGY: 1884 2560.9922 3609.8717 5586.4602 9.9446 -90030.6686 2060.0098 0.0000 0.0000 0.0000 -76203.3899 0.0000 -76203.3899 -76203.3899 0.0000 -4426.8851 -4419.3033 329585.6008 -4426.8851 -4419.3033 LINE MINIMIZER BRACKET: DX 1.6497e-05 0.000148473 DU -0.00883665 0.126995 DUDX -46.0153 76.9768 1183.67 PRESSURE: 1885 -4507.82 -90.5565 -82.1596 -90.5565 -4585.56 19.0448 -82.1596 19.0448 -4187.21 GPRESSURE: 1885 -4506.08 -87.3263 -79.7734 -90.776 -4574.93 19.4834 -81.2436 18.2484 -4176.91 ENERGY: 1885 2560.9787 3609.8690 5586.4603 9.9446 -90030.6507 2060.0093 0.0000 0.0000 0.0000 -76203.3888 0.0000 -76203.3888 -76203.3888 0.0000 -4426.8624 -4419.3044 329585.6008 -4426.8624 -4419.3044 LINE MINIMIZER BRACKET: DX 1.6497e-06 0.000148473 DU -0.00115035 0.126995 DUDX 64.6794 76.9768 1183.67 PRESSURE: 1886 -4507.84 -90.5559 -82.1626 -90.5559 -4585.6 19.0497 -82.1626 19.0497 -4187.22 GPRESSURE: 1886 -4506.08 -87.3288 -79.7739 -90.7782 -4574.95 19.4866 -81.2427 18.2526 -4176.89 ENERGY: 1886 2560.9922 3609.8717 5586.4602 9.9446 -90030.6686 2060.0098 0.0000 0.0000 0.0000 -76203.3899 0.0000 -76203.3899 -76203.3899 0.0000 -4426.8851 -4419.3033 329585.6008 -4426.8851 -4419.3033 LINE MINIMIZER REDUCING GRADIENT FROM 7617.17 TO 7.61717 PRESSURE: 1887 -4507.37 -93.3889 -80.7509 -93.3889 -4580.01 16.4439 -80.7509 16.4439 -4176.8 GPRESSURE: 1887 -4508.26 -90.3146 -79.4185 -92.9 -4573.17 16.451 -80.131 15.7421 -4173.26 ENERGY: 1887 2559.4247 3608.4520 5586.3522 9.8934 -90030.6540 2059.7964 0.0000 0.0000 0.0000 -76206.7354 0.0000 -76206.7354 -76206.7354 0.0000 -4421.3920 -4418.2292 329585.6008 -4421.3920 -4418.2292 PRESSURE: 1888 -4507.84 -96.2618 -79.3044 -96.2618 -4575.21 13.7581 -79.3044 13.7581 -4167.22 GPRESSURE: 1888 -4510.54 -93.3164 -79.0079 -95.0366 -4571.37 13.3372 -78.9549 13.1385 -4169.64 ENERGY: 1888 2559.5108 3607.6323 5586.2768 9.8792 -90030.6219 2059.7353 0.0000 0.0000 0.0000 -76207.5874 0.0000 -76207.5874 -76207.5874 0.0000 -4416.7573 -4417.1846 329585.6008 -4416.7573 -4417.1846 PRESSURE: 1889 -4511.5 -102.105 -76.462 -102.105 -4568.43 8.49725 -76.462 8.49725 -4150.84 GPRESSURE: 1889 -4515.29 -99.3493 -78.1772 -99.3273 -4568.17 7.20361 -76.5645 8.02868 -4162.69 ENERGY: 1889 2564.6373 3607.7931 5586.2248 9.9622 -90030.6716 2060.0716 0.0000 0.0000 0.0000 -76201.9826 0.0000 -76201.9826 -76201.9826 0.0000 -4410.2550 -4415.3862 329585.6008 -4410.2550 -4415.3862 LINE MINIMIZER BRACKET: DX 0.00060298 0.00120596 DU -0.851986 5.60479 DUDX -3553.45 507.333 8622.83 PRESSURE: 1890 -4507.73 -95.8672 -79.5046 -95.8672 -4575.81 14.1208 -79.5046 14.1208 -4168.45 GPRESSURE: 1890 -4510.24 -92.906 -79.072 -94.7409 -4571.62 13.7555 -79.1201 13.4902 -4170.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2559.4047 3607.7062 5586.2849 9.8790 -90030.6359 2059.7346 0.0000 0.0000 0.0000 -76207.6265 0.0000 -76207.6265 -76207.6265 0.0000 -4417.3306 -4417.3312 329585.6008 -4417.3306 -4417.3312 LINE MINIMIZER BRACKET: DX 0.000523328 7.96525e-05 DU -0.891103 0.0391176 DUDX -3553.45 -28.8755 507.333 PRESSURE: 1891 -4507.74 -95.9073 -79.4855 -95.9073 -4575.74 14.0816 -79.4855 14.0816 -4168.33 GPRESSURE: 1891 -4510.27 -92.9476 -79.0663 -94.7718 -4571.58 13.7114 -79.1042 13.4523 -4170.08 ENERGY: 1891 2559.4140 3607.6983 5586.2841 9.8790 -90030.6300 2059.7346 0.0000 0.0000 0.0000 -76207.6201 0.0000 -76207.6201 -76207.6201 0.0000 -4417.2673 -4417.3114 329585.6008 -4417.2673 -4417.3114 LINE MINIMIZER BRACKET: DX 0.000523328 7.96525e-06 DU -0.891103 0.00647686 DUDX -3553.45 -28.8755 24.7362 PRESSURE: 1892 -4507.73 -95.8731 -79.5034 -95.8731 -4575.8 14.1187 -79.5034 14.1187 -4168.44 GPRESSURE: 1892 -4510.24 -92.9123 -79.0721 -94.746 -4571.62 13.7529 -79.1193 13.4884 -4170.13 ENERGY: 1892 2559.4056 3607.7054 5586.2848 9.8790 -90030.6342 2059.7346 0.0000 0.0000 0.0000 -76207.6247 0.0000 -76207.6247 -76207.6247 0.0000 -4417.3230 -4417.3278 329585.6008 -4417.3230 -4417.3278 LINE MINIMIZER BRACKET: DX 0.000523328 7.96525e-07 DU -0.891103 0.00181224 DUDX -3553.45 -28.8755 -23.5149 PRESSURE: 1893 -4507.73 -95.8672 -79.5046 -95.8672 -4575.81 14.1208 -79.5046 14.1208 -4168.45 GPRESSURE: 1893 -4510.24 -92.906 -79.072 -94.7409 -4571.62 13.7555 -79.1201 13.4902 -4170.13 ENERGY: 1893 2559.4047 3607.7062 5586.2849 9.8790 -90030.6359 2059.7346 0.0000 0.0000 0.0000 -76207.6265 0.0000 -76207.6265 -76207.6265 0.0000 -4417.3306 -4417.3312 329585.6008 -4417.3306 -4417.3312 LINE MINIMIZER REDUCING GRADIENT FROM 7748.62 TO 7.74862 PRESSURE: 1894 -4500.94 -97.2877 -79.0157 -97.2877 -4569.18 15.8492 -79.0157 15.8492 -4171.55 GPRESSURE: 1894 -4507.7 -95.1265 -80.7783 -96.6403 -4573.01 14.2799 -79.9475 14.1465 -4177.48 ENERGY: 1894 2555.4551 3606.1775 5586.1989 9.8925 -90028.0884 2059.4251 0.0000 0.0000 0.0000 -76210.9392 0.0000 -76210.9392 -76210.9392 0.0000 -4413.8902 -4419.3976 329585.6008 -4413.8902 -4419.3976 PRESSURE: 1895 -4495.16 -98.6582 -78.4581 -98.6582 -4563.42 17.5327 -78.4581 17.5327 -4175.43 GPRESSURE: 1895 -4505.35 -97.3093 -82.4154 -98.4816 -4574.47 14.7535 -80.6981 14.7492 -4184.9 ENERGY: 1895 2552.9474 3605.1973 5586.1454 9.9428 -90025.6069 2059.2621 0.0000 0.0000 0.0000 -76212.1119 0.0000 -76212.1119 -76212.1119 0.0000 -4411.3356 -4421.5731 329585.6008 -4411.3356 -4421.5731 PRESSURE: 1896 -4486.04 -101.416 -77.3612 -101.416 -4554.63 20.7801 -77.3612 20.7801 -4185.78 GPRESSURE: 1896 -4500.66 -101.72 -85.7125 -102.188 -4577.78 15.552 -82.205 15.8341 -4200.08 ENERGY: 1896 2552.2645 3604.8791 5586.1381 10.1544 -90020.7865 2059.3796 0.0000 0.0000 0.0000 -76207.9707 0.0000 -76207.9707 -76207.9707 0.0000 -4408.8162 -4426.1748 329585.6008 -4408.8162 -4426.1748 LINE MINIMIZER BRACKET: DX 0.000574953 0.00114991 DU -1.17264 4.14113 DUDX -3966.74 -180.565 7405.39 PRESSURE: 1897 -4494.12 -98.9288 -78.3465 -98.9288 -4562.37 17.8599 -78.3465 17.8599 -4176.3 GPRESSURE: 1897 -4504.9 -97.7441 -82.7421 -98.844 -4574.78 14.837 -80.8493 14.862 -4186.39 ENERGY: 1897 2552.6190 3605.0670 5586.1387 9.9573 -90025.1187 2059.2472 0.0000 0.0000 0.0000 -76212.0896 0.0000 -76212.0896 -76212.0896 0.0000 -4410.9313 -4422.0220 329585.6008 -4410.9313 -4422.0220 LINE MINIMIZER BRACKET: DX 0.000574953 0.000114991 DU -1.17264 0.0222747 DUDX -3966.74 -180.565 577.052 PRESSURE: 1898 -4494.9 -98.71 -78.428 -98.71 -4563.17 17.6144 -78.428 17.6144 -4175.63 GPRESSURE: 1898 -4505.23 -97.401 -82.4898 -98.5551 -4574.55 14.7769 -80.7311 14.7788 -4185.25 ENERGY: 1898 2552.8629 3605.1638 5586.1437 9.9462 -90025.4869 2059.2580 0.0000 0.0000 0.0000 -76212.1123 0.0000 -76212.1123 -76212.1123 0.0000 -4411.2325 -4421.6788 329585.6008 -4411.2325 -4421.6788 LINE MINIMIZER BRACKET: DX 2.77381e-05 8.72525e-05 DU -0.000486509 0.0227613 DUDX -180.565 2.19027 577.052 LINE MINIMIZER REDUCING GRADIENT FROM 7661.63 TO 7.66163 PRESSURE: 1899 -4507.74 -95.7941 -78.0411 -95.7941 -4571.88 19.801 -78.0411 19.801 -4177.97 GPRESSURE: 1899 -4510.08 -95.0389 -81.3525 -96.2053 -4577.87 15.7089 -79.9197 16.3724 -4182.93 ENERGY: 1899 2553.7894 3604.8595 5586.0655 9.9504 -90028.9658 2059.1845 0.0000 0.0000 0.0000 -76215.1164 0.0000 -76215.1164 -76215.1164 0.0000 -4419.1974 -4423.6285 329585.6008 -4419.1974 -4423.6285 PRESSURE: 1900 -4521.41 -92.8501 -77.5791 -92.8501 -4581.56 21.9982 -77.5791 21.9982 -4181.25 GPRESSURE: 1900 -4515.02 -92.6614 -80.1331 -93.836 -4581.46 16.6478 -79.0248 17.9687 -4180.85 TIMING: 1900 CPU: 19.5278, 0.0097012/step Wall: 19.5278, 0.0097012/step, 0.00565904 hours remaining, 3688.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 2556.4489 3605.1019 5586.0080 9.9709 -90032.5465 2059.2594 0.0000 0.0000 0.0000 -76215.7573 0.0000 -76215.7573 -76215.7573 0.0000 -4428.0739 -4425.7745 329585.6008 -4428.0739 -4425.7745 PRESSURE: 1901 -4551.03 -86.7794 -76.6043 -86.7794 -4603.39 26.2651 -76.6043 26.2651 -4190.37 GPRESSURE: 1901 -4524.98 -87.7638 -77.6153 -88.9494 -4588.99 18.3686 -77.1616 21.0259 -4177.09 ENERGY: 1901 2566.9779 3607.2240 5585.9550 10.0604 -90039.7687 2059.8633 0.0000 0.0000 0.0000 -76209.6879 0.0000 -76209.6879 -76209.6879 0.0000 -4448.2659 -4430.3540 329585.6008 -4448.2659 -4430.3540 LINE MINIMIZER BRACKET: DX 0.000555585 0.00111117 DU -0.64093 6.0694 DUDX -3288.46 1091.37 9874.2 PRESSURE: 1902 -4518.05 -93.5701 -77.6722 -93.5701 -4579.18 21.4404 -77.6722 21.4404 -4180.41 GPRESSURE: 1902 -4513.84 -93.2402 -80.4107 -94.4142 -4580.62 16.3953 -79.2239 17.5574 -4181.38 ENERGY: 1902 2555.6429 3604.9927 5586.0201 9.9645 -90031.7076 2059.2275 0.0000 0.0000 0.0000 -76215.8600 0.0000 -76215.8600 -76215.8600 0.0000 -4425.8805 -4425.2819 329585.6008 -4425.8805 -4425.2819 LINE MINIMIZER BRACKET: DX 0.000420539 0.000135045 DU -0.74359 0.102661 DUDX -3288.46 26.0726 1091.37 PRESSURE: 1903 -4516.99 -93.8008 -77.7208 -93.8008 -4578.44 21.2714 -77.7208 21.2714 -4180.16 GPRESSURE: 1903 -4513.46 -93.4286 -80.5156 -94.6012 -4580.36 16.3209 -79.3053 17.4349 -4181.54 ENERGY: 1903 2555.4129 3604.9653 5586.0241 9.9626 -90031.4392 2059.2193 0.0000 0.0000 0.0000 -76215.8550 0.0000 -76215.8550 -76215.8550 0.0000 -4425.1984 -4425.1210 329585.6008 -4425.1984 -4425.1210 LINE MINIMIZER BRACKET: DX 4.20539e-05 0.000135045 DU -0.00503725 0.102661 DUDX -305.497 26.0726 1091.37 PRESSURE: 1904 -4517.95 -93.5908 -77.6803 -93.5908 -4579.11 21.4253 -77.6803 21.4253 -4180.4 GPRESSURE: 1904 -4513.81 -93.2568 -80.4247 -94.4313 -4580.6 16.3895 -79.2352 17.5468 -4181.4 ENERGY: 1904 2555.6195 3604.9898 5586.0205 9.9643 -90031.6871 2059.2266 0.0000 0.0000 0.0000 -76215.8665 0.0000 -76215.8665 -76215.8665 0.0000 -4425.8195 -4425.2732 329585.6008 -4425.8195 -4425.2732 LINE MINIMIZER BRACKET: DX 3.78486e-05 4.20539e-06 DU -0.0115094 0.0064722 DUDX -305.497 -7.09322 26.0726 LINE MINIMIZER REDUCING GRADIENT FROM 6667.23 TO 6.66723 PRESSURE: 1905 -4530.09 -93.8733 -78.767 -93.8733 -4593.06 19.2596 -78.767 19.2596 -4192.67 GPRESSURE: 1905 -4515.01 -93.0356 -79.8175 -93.4603 -4584.04 15.6991 -79.3222 17.3968 -4185.22 ENERGY: 1905 2558.5884 3605.2337 5585.9645 9.9426 -90037.8520 2059.3363 0.0000 0.0000 0.0000 -76218.7866 0.0000 -76218.7866 -76218.7866 0.0000 -4438.6069 -4428.0889 329585.6008 -4438.6069 -4428.0889 PRESSURE: 1906 -4542.96 -94.1374 -79.84 -94.1374 -4607.81 17.065 -79.84 17.065 -4205.66 GPRESSURE: 1906 -4516.34 -92.7966 -79.1876 -92.4731 -4587.65 14.9604 -79.3942 17.2067 -4189.16 ENERGY: 1906 2562.6331 3605.9077 5585.9345 9.9540 -90044.1423 2059.5751 0.0000 0.0000 0.0000 -76220.1377 0.0000 -76220.1377 -76220.1377 0.0000 -4452.1425 -4431.0521 329585.6008 -4452.1425 -4431.0521 PRESSURE: 1907 -4570.14 -94.6123 -81.7624 -94.6123 -4639.28 12.634 -81.7624 12.634 -4233.28 GPRESSURE: 1907 -4518.68 -92.2735 -77.6882 -90.456 -4595.02 13.4076 -79.3186 16.7481 -4196.91 ENERGY: 1907 2573.9536 3608.5454 5585.9512 10.0755 -90056.6352 2060.4523 0.0000 0.0000 0.0000 -76217.6574 0.0000 -76217.6574 -76217.6574 0.0000 -4480.9011 -4436.8684 329585.6008 -4480.9011 -4436.8684 LINE MINIMIZER BRACKET: DX 0.000571888 0.00114378 DU -1.35112 2.48037 DUDX -3756.82 -842.174 5002.82 PRESSURE: 1908 -4546.62 -94.1875 -80.1153 -94.1875 -4612.05 16.4716 -80.1153 16.4716 -4209.41 GPRESSURE: 1908 -4516.67 -92.7056 -78.9857 -92.174 -4588.67 14.7731 -79.391 17.1713 -4190.28 ENERGY: 1908 2563.9572 3606.1732 5585.9308 9.9631 -90045.8921 2059.6654 0.0000 0.0000 0.0000 -76220.2023 0.0000 -76220.2023 -76220.2023 0.0000 -4456.0245 -4431.8715 329585.6008 -4456.0245 -4431.8715 LINE MINIMIZER BRACKET: DX 0.00015997 0.000983807 DU -0.0646084 2.54498 DUDX -842.174 -26.0087 5002.82 PRESSURE: 1909 -4548.89 -94.2472 -80.2845 -94.2472 -4614.67 16.0861 -80.2845 16.0861 -4211.69 GPRESSURE: 1909 -4516.87 -92.6792 -78.8613 -92.0188 -4589.28 14.6383 -79.3882 17.1289 -4190.91 ENERGY: 1909 2564.8133 3606.3532 5585.9294 9.9700 -90046.9506 2059.7262 0.0000 0.0000 0.0000 -76220.1585 0.0000 -76220.1585 -76220.1585 0.0000 -4458.4143 -4432.3538 329585.6008 -4458.4143 -4432.3538 LINE MINIMIZER BRACKET: DX 0.00015997 9.83807e-05 DU -0.0646084 0.0438596 DUDX -842.174 -26.0087 476.124 PRESSURE: 1910 -4546.83 -94.194 -80.1301 -94.194 -4612.31 16.4303 -80.1301 16.4303 -4209.63 GPRESSURE: 1910 -4516.68 -92.7034 -78.9712 -92.1587 -4588.72 14.7572 -79.3884 17.164 -4190.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2564.0414 3606.1907 5585.9306 9.9638 -90045.9926 2059.6713 0.0000 0.0000 0.0000 -76220.1949 0.0000 -76220.1949 -76220.1949 0.0000 -4456.2564 -4431.9136 329585.6008 -4456.2564 -4431.9136 LINE MINIMIZER BRACKET: DX 0.00015997 9.83807e-06 DU -0.0646084 0.00745045 DUDX -842.174 -26.0087 24.2026 PRESSURE: 1911 -4546.63 -94.1883 -80.1159 -94.1883 -4612.08 16.4677 -80.1159 16.4677 -4209.43 GPRESSURE: 1911 -4516.67 -92.7058 -78.9831 -92.1727 -4588.67 14.7716 -79.3898 17.1707 -4190.28 ENERGY: 1911 2563.9656 3606.1750 5585.9308 9.9632 -90045.9018 2059.6660 0.0000 0.0000 0.0000 -76220.2013 0.0000 -76220.2013 -76220.2013 0.0000 -4456.0471 -4431.8752 329585.6008 -4456.0471 -4431.8752 LINE MINIMIZER BRACKET: DX 0.00015997 9.83807e-07 DU -0.0646084 0.00108026 DUDX -842.174 -26.0087 -20.989 PRESSURE: 1912 -4546.62 -94.1875 -80.1153 -94.1875 -4612.05 16.4716 -80.1153 16.4716 -4209.41 GPRESSURE: 1912 -4516.67 -92.7056 -78.9856 -92.174 -4588.67 14.7731 -79.391 17.1713 -4190.28 ENERGY: 1912 2563.9572 3606.1732 5585.9308 9.9631 -90045.8921 2059.6654 0.0000 0.0000 0.0000 -76220.2023 0.0000 -76220.2023 -76220.2023 0.0000 -4456.0245 -4431.8715 329585.6008 -4456.0245 -4431.8715 LINE MINIMIZER REDUCING GRADIENT FROM 6624.05 TO 6.62405 PRESSURE: 1913 -4541.85 -94.7076 -79.5877 -94.7076 -4606.02 16.9687 -79.5877 16.9687 -4207.14 GPRESSURE: 1913 -4518.74 -93.2046 -79.6217 -92.7319 -4589.24 17.0556 -80.24 18.806 -4191.81 ENERGY: 1913 2561.0543 3606.3931 5585.9341 9.9923 -90045.8800 2059.4661 0.0000 0.0000 0.0000 -76223.0400 0.0000 -76223.0400 -76223.0400 0.0000 -4451.6718 -4433.2647 329585.6008 -4451.6718 -4433.2647 PRESSURE: 1914 -4537.62 -95.2294 -79.0262 -95.2294 -4600.75 17.4082 -79.0262 17.4082 -4205.52 GPRESSURE: 1914 -4520.8 -93.7214 -80.2174 -93.3053 -4590 19.2857 -81.0421 20.3869 -4193.43 ENERGY: 1914 2559.0966 3606.9590 5585.9559 10.0485 -90045.9492 2059.3869 0.0000 0.0000 0.0000 -76224.5023 0.0000 -76224.5023 -76224.5023 0.0000 -4447.9633 -4434.7410 329585.6008 -4447.9633 -4434.7410 PRESSURE: 1915 -4530.98 -96.2876 -77.7593 -96.2876 -4591.91 18.4273 -77.7593 18.4273 -4204.05 GPRESSURE: 1915 -4525.05 -94.8213 -81.2182 -94.5322 -4591.51 23.9043 -82.4612 23.7081 -4196.78 ENERGY: 1915 2558.0169 3609.1285 5586.0540 10.2420 -90046.2010 2059.5987 0.0000 0.0000 0.0000 -76223.1609 0.0000 -76223.1609 -76223.1609 0.0000 -4442.3151 -4437.7814 329585.6008 -4442.3151 -4437.7814 LINE MINIMIZER BRACKET: DX 0.000547924 0.00109585 DU -1.46231 1.3414 DUDX -4005.75 -1384.18 3872.74 PRESSURE: 1916 -4535.69 -95.4624 -78.7219 -95.4624 -4598.17 17.679 -78.7219 17.679 -4204.96 GPRESSURE: 1916 -4521.97 -93.9583 -80.5195 -93.5724 -4590.39 20.5093 -81.4535 21.2663 -4194.37 ENERGY: 1916 2558.4416 3607.3998 5585.9748 10.0893 -90046.0336 2059.3945 0.0000 0.0000 0.0000 -76224.7337 0.0000 -76224.7337 -76224.7337 0.0000 -4446.2731 -4435.5771 329585.6008 -4446.2731 -4435.5771 LINE MINIMIZER BRACKET: DX 0.000290779 0.000805069 DU -0.231378 1.57278 DUDX -1384.18 8.85033 3872.74 PRESSURE: 1917 -4535.88 -95.4507 -78.7518 -95.4507 -4598.43 17.6502 -78.7518 17.6502 -4205.02 GPRESSURE: 1917 -4521.86 -93.9458 -80.489 -93.5577 -4590.36 20.3853 -81.4117 21.1777 -4194.29 ENERGY: 1917 2558.4951 3607.3514 5585.9727 10.0849 -90046.0330 2059.3921 0.0000 0.0000 0.0000 -76224.7368 0.0000 -76224.7368 -76224.7368 0.0000 -4446.4444 -4435.5026 329585.6008 -4446.4444 -4435.5026 LINE MINIMIZER BRACKET: DX 0.000261701 2.90779e-05 DU -0.234498 0.00312011 DUDX -1384.18 -130.546 8.85033 PRESSURE: 1918 -4535.84 -95.4554 -78.7425 -95.4554 -4598.36 17.6566 -78.7425 17.6566 -4205.01 GPRESSURE: 1918 -4521.9 -93.9507 -80.4962 -93.5632 -4590.37 20.4181 -81.4217 21.2002 -4194.32 ENERGY: 1918 2558.4801 3607.3646 5585.9733 10.0861 -90046.0387 2059.3927 0.0000 0.0000 0.0000 -76224.7419 0.0000 -76224.7419 -76224.7419 0.0000 -4446.4038 -4435.5297 329585.6008 -4446.4038 -4435.5297 LINE MINIMIZER BRACKET: DX 7.9799e-06 2.1098e-05 DU -0.00512851 0.00824862 DUDX -130.546 -92.2941 8.85033 PRESSURE: 1919 -4535.82 -95.4531 -78.7438 -95.4531 -4598.34 17.656 -78.7438 17.656 -4205 GPRESSURE: 1919 -4521.9 -93.9486 -80.5019 -93.5611 -4590.37 20.4244 -81.4282 21.2042 -4194.32 ENERGY: 1919 2558.4762 3607.3681 5585.9734 10.0864 -90046.0359 2059.3929 0.0000 0.0000 0.0000 -76224.7389 0.0000 -76224.7389 -76224.7389 0.0000 -4446.3880 -4435.5318 329585.6008 -4446.3880 -4435.5318 LINE MINIMIZER BRACKET: DX 7.9799e-06 2.1098e-06 DU -0.00512851 0.003011 DUDX -130.546 -92.2941 -82.1784 PRESSURE: 1920 -4535.84 -95.4554 -78.7425 -95.4554 -4598.36 17.6566 -78.7425 17.6566 -4205.01 GPRESSURE: 1920 -4521.9 -93.9507 -80.4962 -93.5632 -4590.37 20.4181 -81.4217 21.2002 -4194.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2558.4801 3607.3646 5585.9733 10.0861 -90046.0387 2059.3927 0.0000 0.0000 0.0000 -76224.7419 0.0000 -76224.7419 -76224.7419 0.0000 -4446.4038 -4435.5297 329585.6008 -4446.4038 -4435.5297 LINE MINIMIZER REDUCING GRADIENT FROM 7020.35 TO 7.02035 PRESSURE: 1921 -4520.5 -94.2184 -80.3387 -94.2184 -4582.73 16.9778 -80.3387 16.9778 -4183.96 GPRESSURE: 1921 -4517.4 -93.8459 -81.8225 -92.9348 -4585.12 18.771 -83.229 19.9382 -4183.67 ENERGY: 1921 2555.4209 3606.6646 5585.9603 10.0521 -90044.6200 2059.0657 0.0000 0.0000 0.0000 -76227.4565 0.0000 -76227.4565 -76227.4565 0.0000 -4429.0638 -4428.7303 329585.6008 -4429.0638 -4428.7303 PRESSURE: 1922 -4505.81 -93.0665 -81.9001 -93.0665 -4567.7 16.3448 -81.9001 16.3448 -4163.57 GPRESSURE: 1922 -4512.99 -93.8404 -83.0914 -92.4113 -4579.92 17.1737 -84.9828 18.7254 -4173.15 ENERGY: 1922 2553.6535 3606.3597 5585.9654 10.0332 -90043.2175 2058.8484 0.0000 0.0000 0.0000 -76228.3573 0.0000 -76228.3573 -76228.3573 0.0000 -4412.3586 -4422.0174 329585.6008 -4412.3586 -4422.0174 PRESSURE: 1923 -4478.07 -90.8228 -85.0816 -90.8228 -4539.78 14.8713 -85.0816 14.8713 -4124.73 GPRESSURE: 1923 -4504.13 -93.9513 -85.6445 -91.4973 -4569.97 13.7926 -88.5066 16.1319 -4152.45 ENERGY: 1923 2553.9942 3606.9330 5586.0297 10.0408 -90040.4729 2058.7490 0.0000 0.0000 0.0000 -76224.7262 0.0000 -76224.7262 -76224.7262 0.0000 -4380.8597 -4408.8501 329585.6008 -4380.8597 -4408.8501 LINE MINIMIZER BRACKET: DX 0.000516728 0.00103346 DU -0.900884 3.63116 DUDX -3512.63 -4.0142 7019.29 PRESSURE: 1924 -4502.93 -92.84 -82.2037 -92.84 -4564.83 16.2072 -82.2037 16.2072 -4159.61 GPRESSURE: 1924 -4512.1 -93.8458 -83.3357 -92.3129 -4578.94 16.8438 -85.3231 18.4765 -4171.1 ENERGY: 1924 2553.4550 3606.3461 5585.9685 10.0313 -90042.9650 2058.8182 0.0000 0.0000 0.0000 -76228.3458 0.0000 -76228.3458 -76228.3458 0.0000 -4409.1241 -4420.7137 329585.6008 -4409.1241 -4420.7137 LINE MINIMIZER BRACKET: DX 0.000516728 0.000103346 DU -0.900884 0.0115225 DUDX -3512.63 -4.0142 698.03 PRESSURE: 1925 -4505.51 -93.0446 -81.9305 -93.0446 -4567.41 16.3313 -81.9305 16.3313 -4163.17 GPRESSURE: 1925 -4512.89 -93.8416 -83.1158 -92.4018 -4579.82 17.141 -85.0169 18.7008 -4172.94 ENERGY: 1925 2553.6313 3606.3577 5585.9656 10.0330 -90043.1913 2058.8451 0.0000 0.0000 0.0000 -76228.3585 0.0000 -76228.3585 -76228.3585 0.0000 -4412.0330 -4421.8856 329585.6008 -4412.0330 -4421.8856 LINE MINIMIZER BRACKET: DX 1.03346e-05 9.30111e-05 DU -0.00116822 0.0126907 DUDX -4.0142 66.1767 698.03 PRESSURE: 1926 -4505.57 -93.0486 -81.9261 -93.0486 -4567.47 16.3335 -81.9261 16.3335 -4163.24 GPRESSURE: 1926 -4512.92 -93.8413 -83.1125 -92.4036 -4579.84 17.1467 -85.0119 18.7051 -4172.98 ENERGY: 1926 2553.6353 3606.3580 5585.9656 10.0330 -90043.1988 2058.8457 0.0000 0.0000 0.0000 -76228.3610 0.0000 -76228.3610 -76228.3610 0.0000 -4412.0962 -4421.9130 329585.6008 -4412.0962 -4421.9130 LINE MINIMIZER BRACKET: DX 8.42652e-06 1.90805e-06 DU -0.00369605 0.00252783 DUDX -4.0142 53.211 66.1767 PRESSURE: 1927 -4505.6 -93.0524 -81.9226 -93.0524 -4567.49 16.333 -81.9226 16.333 -4163.28 GPRESSURE: 1927 -4512.92 -93.8431 -83.1097 -92.4064 -4579.85 17.148 -85.0081 18.7056 -4173 ENERGY: 1927 2553.6371 3606.3582 5585.9656 10.0330 -90043.2003 2058.8460 0.0000 0.0000 0.0000 -76228.3603 0.0000 -76228.3603 -76228.3603 0.0000 -4412.1220 -4421.9230 329585.6008 -4412.1220 -4421.9230 LINE MINIMIZER BRACKET: DX 8.42652e-07 1.90805e-06 DU -0.00074491 0.00252783 DUDX 47.4883 53.211 66.1767 PRESSURE: 1928 -4505.57 -93.0486 -81.9261 -93.0486 -4567.47 16.3335 -81.9261 16.3335 -4163.24 GPRESSURE: 1928 -4512.92 -93.8413 -83.1125 -92.4036 -4579.84 17.1467 -85.0119 18.7051 -4172.98 ENERGY: 1928 2553.6353 3606.3580 5585.9656 10.0330 -90043.1988 2058.8457 0.0000 0.0000 0.0000 -76228.3611 0.0000 -76228.3611 -76228.3611 0.0000 -4412.0962 -4421.9130 329585.6008 -4412.0962 -4421.9130 LINE MINIMIZER REDUCING GRADIENT FROM 8012.73 TO 8.01273 PRESSURE: 1929 -4505.91 -95.8361 -81.1035 -95.8361 -4568.01 17.2909 -81.1035 17.2909 -4165.18 GPRESSURE: 1929 -4515.47 -97.7401 -80.0384 -95.2783 -4580.88 16.4686 -82.5741 18.1428 -4176.02 ENERGY: 1929 2553.7417 3606.6362 5585.9113 10.0082 -90046.3029 2058.8085 0.0000 0.0000 0.0000 -76231.1970 0.0000 -76231.1970 -76231.1970 0.0000 -4413.0331 -4424.1233 329585.6008 -4413.0331 -4424.1233 PRESSURE: 1930 -4507.04 -98.6991 -80.2914 -98.6991 -4569.27 18.2442 -80.2914 18.2442 -4167.73 GPRESSURE: 1930 -4518.15 -101.723 -76.9602 -98.2431 -4582.01 15.8036 -80.1358 17.5972 -4179.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2555.1004 3607.3189 5585.8783 10.0204 -90049.4193 2058.8828 0.0000 0.0000 0.0000 -76232.2185 0.0000 -76232.2185 -76232.2185 0.0000 -4414.6817 -4426.4062 329585.6008 -4414.6817 -4426.4062 PRESSURE: 1931 -4511.67 -104.683 -78.5316 -104.683 -4574.04 20.1647 -78.5316 20.1647 -4174.88 GPRESSURE: 1931 -4523.9 -109.975 -70.6174 -104.489 -4584.6 14.5419 -75.0958 16.5765 -4185.32 ENERGY: 1931 2561.5742 3609.8991 5585.8761 10.1569 -90055.7643 2059.3697 0.0000 0.0000 0.0000 -76228.8882 0.0000 -76228.8882 -76228.8882 0.0000 -4420.1990 -4431.2752 329585.6008 -4420.1990 -4431.2752 LINE MINIMIZER BRACKET: DX 0.000467559 0.000935117 DU -1.02143 3.33026 DUDX -4135.39 -255.453 7512.88 PRESSURE: 1932 -4507.37 -99.2843 -80.1116 -99.2843 -4569.62 18.4531 -80.1116 18.4531 -4168.34 GPRESSURE: 1932 -4518.71 -102.534 -76.321 -98.8514 -4582.25 15.6933 -79.6306 17.5076 -4179.69 ENERGY: 1932 2555.5224 3607.5040 5585.8743 10.0273 -90050.0552 2058.9111 0.0000 0.0000 0.0000 -76232.2161 0.0000 -76232.2161 -76232.2161 0.0000 -4415.1098 -4426.8856 329585.6008 -4415.1098 -4426.8856 LINE MINIMIZER BRACKET: DX 0.000467559 9.35117e-05 DU -1.02143 0.00233901 DUDX -4135.39 -255.453 520.792 PRESSURE: 1933 -4507.15 -98.9739 -80.1964 -98.9739 -4569.41 18.3358 -80.1964 18.3358 -4167.99 GPRESSURE: 1933 -4518.37 -102.102 -76.6559 -98.5287 -4582.11 15.7486 -79.8915 17.5537 -4179.33 ENERGY: 1933 2555.2864 3607.4012 5585.8764 10.0234 -90049.6898 2058.8951 0.0000 0.0000 0.0000 -76232.2073 0.0000 -76232.2073 -76232.2073 0.0000 -4414.8508 -4426.6017 329585.6008 -4414.8508 -4426.6017 LINE MINIMIZER BRACKET: DX 0.000467559 4.2586e-05 DU -1.02143 0.0111211 DUDX -4135.39 -255.453 98.0328 PRESSURE: 1934 -4507.08 -98.7719 -80.275 -98.7719 -4569.31 18.2652 -80.275 18.2652 -4167.78 GPRESSURE: 1934 -4518.21 -101.822 -76.8922 -98.3184 -4582.04 15.7886 -80.0828 17.5852 -4179.12 ENERGY: 1934 2555.1454 3607.3389 5585.8778 10.0211 -90049.4859 2058.8857 0.0000 0.0000 0.0000 -76232.2168 0.0000 -76232.2168 -76232.2168 0.0000 -4414.7227 -4426.4541 329585.6008 -4414.7227 -4426.4541 LINE MINIMIZER BRACKET: DX 0.000467559 1.05292e-05 DU -1.02143 0.0016226 DUDX -4135.39 -255.453 -168.064 PRESSURE: 1935 -4507.04 -98.6991 -80.2914 -98.6991 -4569.27 18.2442 -80.2914 18.2442 -4167.73 GPRESSURE: 1935 -4518.15 -101.723 -76.9602 -98.2431 -4582.01 15.8036 -80.1358 17.5972 -4179.06 ENERGY: 1935 2555.1004 3607.3189 5585.8783 10.0204 -90049.4193 2058.8828 0.0000 0.0000 0.0000 -76232.2185 0.0000 -76232.2185 -76232.2185 0.0000 -4414.6817 -4426.4062 329585.6008 -4414.6817 -4426.4062 LINE MINIMIZER REDUCING GRADIENT FROM 6282.88 TO 6.28288 PRESSURE: 1936 -4511.11 -95.1996 -84.1885 -95.1996 -4576.59 17.9769 -84.1885 17.9769 -4175.42 GPRESSURE: 1936 -4515.24 -97.4808 -80.2401 -94.2588 -4581.21 16.2462 -83.6147 17.2126 -4177.51 ENERGY: 1936 2557.3622 3607.8663 5585.7810 10.0399 -90054.5745 2058.5995 0.0000 0.0000 0.0000 -76234.9257 0.0000 -76234.9257 -76234.9257 0.0000 -4421.0435 -4424.6531 329585.6008 -4421.0435 -4424.6531 PRESSURE: 1937 -4515.82 -91.7003 -88.1507 -91.7003 -4584.43 17.6167 -88.1507 17.6167 -4183.71 GPRESSURE: 1937 -4512.46 -93.2458 -83.5646 -90.2884 -4580.45 16.6099 -87.1317 16.7522 -4176.07 ENERGY: 1937 2560.4214 3608.7166 5585.7027 10.0930 -90059.7747 2058.3855 0.0000 0.0000 0.0000 -76236.4555 0.0000 -76236.4555 -76236.4555 0.0000 -4427.9852 -4422.9906 329585.6008 -4427.9852 -4422.9906 PRESSURE: 1938 -4526.66 -84.5842 -96.2524 -84.5842 -4601.58 16.9924 -96.2524 16.9924 -4201.6 GPRESSURE: 1938 -4506.82 -84.6867 -90.3263 -82.259 -4578.95 17.4811 -94.2884 15.9726 -4173.09 ENERGY: 1938 2568.9329 3611.3274 5585.6033 10.3004 -90070.0333 2058.1660 0.0000 0.0000 0.0000 -76235.7034 0.0000 -76235.7034 -76235.7034 0.0000 -4443.2825 -4419.6186 329585.6008 -4443.2825 -4419.6186 LINE MINIMIZER BRACKET: DX 0.000524104 0.00104821 DU -1.5298 0.752166 DUDX -3965.15 -1645.86 2997.91 PRESSURE: 1939 -4519.4 -89.2095 -90.9313 -89.2095 -4590.11 17.4044 -90.9313 17.4044 -4189.72 GPRESSURE: 1939 -4510.53 -90.247 -85.8881 -87.4759 -4579.85 16.9145 -89.5914 16.4787 -4175.03 ENERGY: 1939 2563.0228 3609.4879 5585.6595 10.1499 -90063.3487 2058.2774 0.0000 0.0000 0.0000 -76236.7512 0.0000 -76236.7512 -76236.7512 0.0000 -4433.0750 -4421.8011 329585.6008 -4433.0750 -4421.8011 LINE MINIMIZER BRACKET: DX 0.000364978 0.00068323 DU -0.295664 1.04783 DUDX -1645.86 -29.7584 2997.91 PRESSURE: 1940 -4520.09 -88.7534 -91.4712 -88.7534 -4591.23 17.3539 -91.4712 17.3539 -4190.85 GPRESSURE: 1940 -4510.16 -89.697 -86.341 -86.9592 -4579.77 16.9594 -90.0707 16.4185 -4174.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2563.5528 3609.6486 5585.6524 10.1624 -90064.0180 2058.2609 0.0000 0.0000 0.0000 -76236.7408 0.0000 -76236.7408 -76236.7408 0.0000 -4434.0564 -4421.5810 329585.6008 -4434.0564 -4421.5810 LINE MINIMIZER BRACKET: DX 0.000364978 6.8323e-05 DU -0.295664 0.0103407 DUDX -1645.86 -29.7584 272.867 PRESSURE: 1941 -4519.46 -89.1668 -90.9852 -89.1668 -4590.21 17.3962 -90.9852 17.3962 -4189.82 GPRESSURE: 1941 -4510.48 -90.1949 -85.9333 -87.4268 -4579.83 16.9163 -89.6388 16.4692 -4175 ENERGY: 1941 2563.0752 3609.5037 5585.6587 10.1511 -90063.4075 2058.2757 0.0000 0.0000 0.0000 -76236.7430 0.0000 -76236.7430 -76236.7430 0.0000 -4433.1631 -4421.7696 329585.6008 -4433.1631 -4421.7696 LINE MINIMIZER BRACKET: DX 0.000364978 6.8323e-06 DU -0.295664 0.00822642 DUDX -1645.86 -29.7584 0.54002 LINE MINIMIZER REDUCING GRADIENT FROM 6890.48 TO 6.89048 PRESSURE: 1942 -4515.2 -89.7329 -88.6056 -89.7329 -4592.25 17.9234 -88.6056 17.9234 -4179.86 GPRESSURE: 1942 -4509.78 -91.7783 -83.9523 -89.7305 -4584.99 17.1985 -88.1793 16.8698 -4167.83 ENERGY: 1942 2561.3489 3608.6388 5585.6144 10.1014 -90063.1787 2058.1749 0.0000 0.0000 0.0000 -76239.3002 0.0000 -76239.3002 -76239.3002 0.0000 -4429.1048 -4420.8653 329585.6008 -4429.1048 -4420.8653 PRESSURE: 1943 -4511.55 -90.2826 -86.1826 -90.2826 -4594.89 18.3813 -86.1826 18.3813 -4170.57 GPRESSURE: 1943 -4509.15 -93.3613 -81.9028 -92.029 -4590.24 17.4345 -86.6547 17.2184 -4160.85 ENERGY: 1943 2560.5001 3608.1081 5585.5860 10.0666 -90063.0027 2058.1463 0.0000 0.0000 0.0000 -76240.5957 0.0000 -76240.5957 -76240.5957 0.0000 -4425.6716 -4420.0818 329585.6008 -4425.6716 -4420.0818 PRESSURE: 1944 -4505.99 -91.3133 -81.4788 -91.3133 -4601.76 19.268 -81.4788 19.268 -4153.89 GPRESSURE: 1944 -4508.1 -96.4587 -77.8845 -96.5819 -4600.84 17.9173 -83.6951 17.9154 -4147.3 ENERGY: 1944 2561.4346 3608.0497 5585.5775 10.0415 -90062.6958 2058.3069 0.0000 0.0000 0.0000 -76239.2855 0.0000 -76239.2855 -76239.2855 0.0000 -4420.5469 -4418.7445 329585.6008 -4420.5469 -4418.7445 LINE MINIMIZER BRACKET: DX 0.000471696 0.000943392 DU -1.29546 1.31024 DUDX -4121.4 -1351.1 4194.09 PRESSURE: 1945 -4509.97 -90.5786 -85.0385 -90.5786 -4596.34 18.617 -85.0385 18.617 -4166.24 GPRESSURE: 1945 -4508.87 -94.1657 -80.9351 -93.1916 -4592.8 17.5651 -85.9459 17.4048 -4157.47 ENERGY: 1945 2560.4045 3607.9694 5585.5779 10.0548 -90062.9123 2058.1588 0.0000 0.0000 0.0000 -76240.7469 0.0000 -76240.7469 -76240.7469 0.0000 -4424.1819 -4419.7131 329585.6008 -4424.1819 -4419.7131 LINE MINIMIZER BRACKET: DX 0.000232598 0.000710794 DU -0.151145 1.46138 DUDX -1351.1 15.4076 4194.09 PRESSURE: 1946 -4510.13 -90.5413 -85.1554 -90.5413 -4596.17 18.5934 -85.1554 18.5934 -4166.66 GPRESSURE: 1946 -4508.91 -94.0784 -81.0346 -93.0676 -4592.52 17.5516 -86.0196 17.3852 -4157.8 ENERGY: 1946 2560.4045 3607.9796 5585.5785 10.0558 -90062.9168 2058.1568 0.0000 0.0000 0.0000 -76240.7416 0.0000 -76240.7416 -76240.7416 0.0000 -4424.3194 -4419.7438 329585.6008 -4424.3194 -4419.7438 LINE MINIMIZER BRACKET: DX 2.32598e-05 0.000710794 DU -0.00526065 1.46138 DUDX -121.242 15.4076 4194.09 PRESSURE: 1947 -4509.98 -90.5743 -85.0508 -90.5743 -4596.32 18.6144 -85.0508 18.6144 -4166.28 GPRESSURE: 1947 -4508.87 -94.1562 -80.9458 -93.1788 -4592.77 17.5634 -85.9539 17.4027 -4157.51 ENERGY: 1947 2560.4044 3607.9704 5585.5780 10.0549 -90062.9125 2058.1586 0.0000 0.0000 0.0000 -76240.7463 0.0000 -76240.7463 -76240.7463 0.0000 -4424.1953 -4419.7158 329585.6008 -4424.1953 -4419.7158 LINE MINIMIZER BRACKET: DX 2.32598e-06 0.000710794 DU -0.000605333 1.46138 DUDX 1.73945 15.4076 4194.09 PRESSURE: 1948 -4509.97 -90.5786 -85.0385 -90.5786 -4596.34 18.617 -85.0385 18.617 -4166.24 GPRESSURE: 1948 -4508.87 -94.1656 -80.9351 -93.1916 -4592.8 17.5651 -85.9459 17.4048 -4157.47 ENERGY: 1948 2560.4045 3607.9694 5585.5779 10.0548 -90062.9123 2058.1588 0.0000 0.0000 0.0000 -76240.7469 0.0000 -76240.7469 -76240.7469 0.0000 -4424.1819 -4419.7131 329585.6008 -4424.1819 -4419.7131 LINE MINIMIZER REDUCING GRADIENT FROM 7526.37 TO 7.52637 PRESSURE: 1949 -4501.19 -87.6447 -86.0036 -87.6447 -4586.5 19.1847 -86.0036 19.1847 -4168.21 GPRESSURE: 1949 -4507.66 -92.5255 -81.4163 -92.1148 -4590.51 17.2403 -86.8266 17.1611 -4166.37 ENERGY: 1949 2556.7661 3606.7908 5585.5462 10.0087 -90060.3850 2057.9825 0.0000 0.0000 0.0000 -76243.2906 0.0000 -76243.2906 -76243.2906 0.0000 -4418.6351 -4421.5150 329585.6008 -4418.6351 -4421.5150 PRESSURE: 1950 -4493.11 -84.6422 -87.0231 -84.6422 -4577.37 19.7573 -87.0231 19.7573 -4170.93 GPRESSURE: 1950 -4506.59 -90.831 -81.9298 -90.9782 -4588.37 16.9299 -87.7386 16.9329 -4175.48 TIMING: 1950 CPU: 20.008, 0.00960444/step Wall: 20.008, 0.00960444/step, 0.00546919 hours remaining, 3688.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 2554.1617 3605.9983 5585.5432 10.0051 -90057.9329 2057.8827 0.0000 0.0000 0.0000 -76244.3419 0.0000 -76244.3419 -76244.3419 0.0000 -4413.8050 -4423.4808 329585.6008 -4413.8050 -4423.4808 PRESSURE: 1951 -4478.84 -78.5231 -89.0334 -78.5231 -4560.97 20.7708 -89.0334 20.7708 -4178.15 GPRESSURE: 1951 -4504.63 -87.3535 -82.866 -88.638 -4584.29 16.2254 -89.4729 16.3791 -4193.89 ENERGY: 1951 2552.0544 3605.5726 5585.6234 10.1256 -90052.9935 2057.9147 0.0000 0.0000 0.0000 -76241.7029 0.0000 -76241.7029 -76241.7029 0.0000 -4405.9874 -4427.6001 329585.6008 -4405.9874 -4427.6001 LINE MINIMIZER BRACKET: DX 0.000443312 0.000886624 DU -1.05129 2.639 DUDX -4018.1 -508.282 6517.27 PRESSURE: 1952 -4491.52 -84.0555 -87.254 -84.0555 -4575.61 19.8589 -87.254 19.8589 -4171.53 GPRESSURE: 1952 -4506.33 -90.5068 -82.0588 -90.7695 -4587.94 16.8561 -87.9472 16.8767 -4177.3 ENERGY: 1952 2553.7649 3605.8862 5585.5461 10.0094 -90057.4194 2057.8720 0.0000 0.0000 0.0000 -76244.3409 0.0000 -76244.3409 -76244.3409 0.0000 -4412.8873 -4423.8568 329585.6008 -4412.8873 -4423.8568 LINE MINIMIZER BRACKET: DX 0.000443312 8.86624e-05 DU -1.05129 0.00105982 DUDX -4018.1 -508.282 193.852 PRESSURE: 1953 -4492.32 -84.3593 -87.1385 -84.3593 -4576.52 19.8186 -87.1385 19.8186 -4171.22 GPRESSURE: 1953 -4506.45 -90.6765 -81.9956 -90.8807 -4588.18 16.9054 -87.8429 16.9162 -4176.37 ENERGY: 1953 2553.9627 3605.9416 5585.5445 10.0070 -90057.6844 2057.8771 0.0000 0.0000 0.0000 -76244.3517 0.0000 -76244.3517 -76244.3517 0.0000 -4413.3564 -4423.6675 329585.6008 -4413.3564 -4423.6675 LINE MINIMIZER BRACKET: DX 4.33126e-05 4.53498e-05 DU -0.00974218 0.010802 DUDX -508.282 -165.353 193.852 PRESSURE: 1954 -4492.15 -84.2978 -87.1652 -84.2978 -4576.33 19.8278 -87.1652 19.8278 -4171.29 GPRESSURE: 1954 -4506.42 -90.6424 -82.0114 -90.8589 -4588.13 16.8965 -87.8674 16.9093 -4176.56 ENERGY: 1954 2553.9213 3605.9299 5585.5448 10.0074 -90057.6278 2057.8760 0.0000 0.0000 0.0000 -76244.3484 0.0000 -76244.3484 -76244.3484 0.0000 -4413.2569 -4423.7038 329585.6008 -4413.2569 -4423.7038 LINE MINIMIZER BRACKET: DX 4.33126e-05 9.29103e-06 DU -0.00974218 0.00323828 DUDX -508.282 -165.353 -91.7615 PRESSURE: 1955 -4492.32 -84.3593 -87.1385 -84.3593 -4576.52 19.8186 -87.1385 19.8186 -4171.22 GPRESSURE: 1955 -4506.45 -90.6765 -81.9956 -90.8807 -4588.18 16.9054 -87.8429 16.9162 -4176.37 ENERGY: 1955 2553.9627 3605.9416 5585.5445 10.0070 -90057.6845 2057.8771 0.0000 0.0000 0.0000 -76244.3517 0.0000 -76244.3517 -76244.3517 0.0000 -4413.3564 -4423.6675 329585.6008 -4413.3564 -4423.6675 LINE MINIMIZER REDUCING GRADIENT FROM 6305.66 TO 6.30566 PRESSURE: 1956 -4498.72 -84.9578 -87.4607 -84.9578 -4581.68 21.39 -87.4607 21.39 -4174.01 GPRESSURE: 1956 -4509.17 -89.4669 -83.1667 -90.7583 -4590.9 19.7907 -88.7438 19.6561 -4178.89 ENERGY: 1956 2554.3722 3605.4252 5585.5277 9.9892 -90059.9415 2057.8159 0.0000 0.0000 0.0000 -76246.8114 0.0000 -76246.8114 -76246.8114 0.0000 -4418.1372 -4426.3175 329585.6008 -4418.1372 -4426.3175 PRESSURE: 1957 -4505.58 -85.6013 -87.6913 -85.6013 -4587.38 22.9762 -87.6913 22.9762 -4177.33 GPRESSURE: 1957 -4511.88 -88.3224 -84.2161 -90.6931 -4593.72 22.7007 -89.5366 22.4089 -4181.51 ENERGY: 1957 2555.4979 3605.1978 5585.5310 10.0016 -90062.2204 2057.8148 0.0000 0.0000 0.0000 -76248.1773 0.0000 -76248.1773 -76248.1773 0.0000 -4423.4325 -4429.0369 329585.6008 -4423.4325 -4429.0369 PRESSURE: 1958 -4520.83 -86.7966 -88.261 -86.7966 -4600.2 26.1057 -88.261 26.1057 -4185.49 GPRESSURE: 1958 -4517.47 -85.9836 -86.3647 -90.5078 -4599.46 28.5052 -91.1809 27.8836 -4186.96 ENERGY: 1958 2559.8995 3605.6100 5585.5969 10.1161 -90066.7966 2057.9953 0.0000 0.0000 0.0000 -76247.5788 0.0000 -76247.5788 -76247.5788 0.0000 -4435.5094 -4434.6316 329585.6008 -4435.5094 -4434.6316 LINE MINIMIZER BRACKET: DX 0.00047823 0.00095646 DU -1.36588 0.598473 DUDX -3996.32 -1686.66 2935.9 PRESSURE: 1959 -4510.9 -86.054 -87.8991 -86.054 -4591.79 24.1003 -87.8991 24.1003 -4180.1 GPRESSURE: 1959 -4513.89 -87.4767 -85.0124 -90.6332 -4595.75 24.797 -90.1438 24.3871 -4183.49 ENERGY: 1959 2556.7708 3605.2143 5585.5460 10.0295 -90063.8785 2057.8523 0.0000 0.0000 0.0000 -76248.4656 0.0000 -76248.4656 -76248.4656 0.0000 -4427.5983 -4431.0448 329585.6008 -4427.5983 -4431.0448 LINE MINIMIZER BRACKET: DX 0.000348823 0.000607636 DU -0.28826 0.886733 DUDX -1686.66 -1.2147 2935.9 LINE MINIMIZER REDUCING GRADIENT FROM 6539.22 TO 6.53922 PRESSURE: 1960 -4524.24 -87.375 -85.684 -87.375 -4605.13 21.9551 -85.684 21.9551 -4191.38 GPRESSURE: 1960 -4518.25 -87.6739 -83.0558 -91.6599 -4599.92 23.4833 -88.053 22.8793 -4185.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2558.7734 3605.6962 5585.4599 9.9864 -90068.9179 2058.0671 0.0000 0.0000 0.0000 -76250.9348 0.0000 -76250.9348 -76250.9348 0.0000 -4440.2533 -4434.5792 329585.6008 -4440.2533 -4434.5792 PRESSURE: 1961 -4538.06 -88.6927 -83.4666 -88.6927 -4618.98 19.7284 -83.4666 19.7284 -4203.16 GPRESSURE: 1961 -4522.62 -87.8803 -81.088 -92.6862 -4604.16 22.0947 -85.9527 21.2995 -4187.71 ENERGY: 1961 2561.3963 3606.4236 5585.3859 9.9593 -90073.9716 2058.3399 0.0000 0.0000 0.0000 -76252.4667 0.0000 -76252.4667 -76252.4667 0.0000 -4453.3997 -4438.1654 329585.6008 -4453.3997 -4438.1654 PRESSURE: 1962 -4567.1 -91.3218 -79.0684 -91.3218 -4648.12 15.2344 -79.0684 15.2344 -4228.09 GPRESSURE: 1962 -4531.4 -88.2969 -77.1611 -94.7394 -4612.77 19.3062 -81.7575 18.1163 -4192.1 ENERGY: 1962 2568.5077 3608.6146 5585.2738 9.9524 -90084.0706 2059.0608 0.0000 0.0000 0.0000 -76252.6613 0.0000 -76252.6613 -76252.6613 0.0000 -4481.1045 -4445.4231 329585.6008 -4481.1045 -4445.4231 PRESSURE: 1963 -4631.19 -96.5647 -70.1692 -96.5647 -4712.17 6.0094 -70.1692 6.0094 -4283.59 GPRESSURE: 1963 -4549.49 -89.1958 -69.098 -98.8842 -4630.5 13.6097 -73.1777 11.5984 -4201.34 ENERGY: 1963 2590.2346 3615.9355 5585.1910 10.1244 -90104.3724 2061.2213 0.0000 0.0000 0.0000 -76241.6655 0.0000 -76241.6655 -76241.6655 0.0000 -4542.3159 -4460.4427 329585.6008 -4542.3159 -4460.4427 LINE MINIMIZER BRACKET: DX 0.000897538 0.00179508 DU -0.194626 10.9958 DUDX -2338.07 1876.22 10354 PRESSURE: 1964 -4553.87 -90.1237 -81.0229 -90.1237 -4634.84 17.2855 -81.0229 17.2855 -4216.69 GPRESSURE: 1964 -4527.49 -88.0856 -78.9069 -93.796 -4608.9 20.5881 -83.6254 19.5748 -4190.12 ENERGY: 1964 2565.0123 3607.5113 5585.3181 9.9478 -90079.5576 2058.7086 0.0000 0.0000 0.0000 -76253.0595 0.0000 -76253.0595 -76253.0595 0.0000 -4468.4686 -4442.1692 329585.6008 -4468.4686 -4442.1692 LINE MINIMIZER BRACKET: DX 0.000495262 0.000402276 DU -0.592861 0.398235 DUDX -2338.07 -14.4404 1876.22 PRESSURE: 1965 -4555.18 -90.2435 -80.8277 -90.2435 -4636.17 17.0659 -80.8277 17.0659 -4217.8 GPRESSURE: 1965 -4527.87 -88.1069 -78.7337 -93.8896 -4609.3 20.4456 -83.4382 19.4136 -4190.3 ENERGY: 1965 2565.3393 3607.6128 5585.3132 9.9477 -90080.0085 2058.7417 0.0000 0.0000 0.0000 -76253.0539 0.0000 -76253.0539 -76253.0539 0.0000 -4469.7146 -4442.4929 329585.6008 -4469.7146 -4442.4929 LINE MINIMIZER BRACKET: DX 0.000495262 4.02276e-05 DU -0.592861 0.00563264 DUDX -2338.07 -14.4404 174.478 PRESSURE: 1966 -4554.01 -90.1368 -81.0025 -90.1368 -4634.97 17.2653 -81.0025 17.2653 -4216.81 GPRESSURE: 1966 -4527.53 -88.0892 -78.889 -93.8065 -4608.94 20.5753 -83.6057 19.5607 -4190.14 ENERGY: 1966 2565.0447 3607.5214 5585.3176 9.9477 -90079.6059 2058.7119 0.0000 0.0000 0.0000 -76253.0625 0.0000 -76253.0625 -76253.0625 0.0000 -4468.5968 -4442.2053 329585.6008 -4468.5968 -4442.2053 LINE MINIMIZER BRACKET: DX 4.02276e-06 3.62049e-05 DU -0.00299399 0.00862663 DUDX -14.4404 4.45196 174.478 LINE MINIMIZER REDUCING GRADIENT FROM 7354.51 TO 7.35451 PRESSURE: 1967 -4541.9 -84.2787 -81.7386 -84.2787 -4627.89 19.2202 -81.7386 19.2202 -4212.92 GPRESSURE: 1967 -4522.16 -84.9302 -79.8907 -89.2086 -4608.38 21.3817 -84.5686 20.3472 -4190.05 ENERGY: 1967 2562.2922 3607.2718 5584.9851 9.8062 -90079.3047 2058.2720 0.0000 0.0000 0.0000 -76256.6773 0.0000 -76256.6773 -76256.6773 0.0000 -4460.9026 -4440.1939 329585.6008 -4460.9026 -4440.1939 PRESSURE: 1968 -4532.01 -78.383 -82.4703 -78.383 -4622.98 21.1489 -82.4703 21.1489 -4211.23 GPRESSURE: 1968 -4516.95 -81.7755 -80.8455 -84.6004 -4608.08 22.2194 -85.4657 21.1311 -4190.23 ENERGY: 1968 2562.9988 3608.1732 5584.7376 9.7642 -90079.0027 2058.0739 0.0000 0.0000 0.0000 -76255.2550 0.0000 -76255.2550 -76255.2550 0.0000 -4455.4086 -4438.4212 329585.6008 -4455.4086 -4438.4212 LINE MINIMIZER BRACKET: DX 0.000830781 0.000830781 DU -3.61479 1.4223 DUDX -7354.51 -1343.95 4675.86 PRESSURE: 1969 -4539.52 -82.9758 -81.8669 -82.9758 -4626.58 19.6531 -81.8669 19.6531 -4212.35 GPRESSURE: 1969 -4520.99 -84.2267 -80.0729 -88.1875 -4608.25 21.5717 -84.7344 20.5275 -4190.05 ENERGY: 1969 2562.1507 3607.3714 5584.9233 9.7884 -90079.2200 2058.2075 0.0000 0.0000 0.0000 -76256.7785 0.0000 -76256.7785 -76256.7785 0.0000 -4459.4844 -4439.7620 329585.6008 -4459.4844 -4439.7620 LINE MINIMIZER BRACKET: DX 0.00018268 0.000648101 DU -0.101224 1.52353 DUDX -1343.95 -21.166 4675.86 PRESSURE: 1970 -4538.71 -82.5147 -81.9274 -82.5147 -4626.18 19.7908 -81.9274 19.7908 -4212.18 GPRESSURE: 1970 -4520.58 -83.9795 -80.1523 -87.8272 -4608.24 21.6211 -84.8081 20.5747 -4190.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2562.1407 3607.4201 5584.9024 9.7833 -90079.2039 2058.1875 0.0000 0.0000 0.0000 -76256.7698 0.0000 -76256.7698 -76256.7698 0.0000 -4459.0232 -4439.6275 329585.6008 -4459.0232 -4439.6275 LINE MINIMIZER BRACKET: DX 0.00018268 6.48101e-05 DU -0.101224 0.00869329 DUDX -1343.95 -21.166 448.308 PRESSURE: 1971 -4539.45 -82.9259 -81.8669 -82.9259 -4626.55 19.6602 -81.8669 19.6602 -4212.34 GPRESSURE: 1971 -4520.95 -84.1983 -80.0747 -88.1476 -4608.26 21.5702 -84.736 20.5258 -4190.06 ENERGY: 1971 2562.1488 3607.3760 5584.9212 9.7879 -90079.2256 2058.2055 0.0000 0.0000 0.0000 -76256.7863 0.0000 -76256.7863 -76256.7863 0.0000 -4459.4462 -4439.7569 329585.6008 -4459.4462 -4439.7569 LINE MINIMIZER BRACKET: DX 6.48101e-06 5.83291e-05 DU -0.0077551 0.0164484 DUDX -21.166 25.7846 448.308 PRESSURE: 1972 -4539.45 -82.9314 -81.8658 -82.9314 -4626.56 19.6581 -81.8658 19.6581 -4212.34 GPRESSURE: 1972 -4520.96 -84.2016 -80.0735 -88.1521 -4608.26 21.569 -84.7347 20.5246 -4190.06 ENERGY: 1972 2562.1490 3607.3755 5584.9214 9.7880 -90079.2253 2058.2057 0.0000 0.0000 0.0000 -76256.7857 0.0000 -76256.7857 -76256.7857 0.0000 -4459.4502 -4439.7576 329585.6008 -4459.4502 -4439.7576 LINE MINIMIZER BRACKET: DX 6.48101e-07 5.83291e-05 DU -0.000573578 0.0164484 DUDX 21.0882 25.7846 448.308 PRESSURE: 1973 -4539.45 -82.9259 -81.8669 -82.9259 -4626.55 19.6602 -81.8669 19.6602 -4212.34 GPRESSURE: 1973 -4520.95 -84.1983 -80.0747 -88.1476 -4608.26 21.5702 -84.736 20.5258 -4190.06 ENERGY: 1973 2562.1488 3607.3760 5584.9212 9.7879 -90079.2256 2058.2055 0.0000 0.0000 0.0000 -76256.7863 0.0000 -76256.7863 -76256.7863 0.0000 -4459.4462 -4439.7569 329585.6008 -4459.4462 -4439.7569 LINE MINIMIZER REDUCING GRADIENT FROM 7388.44 TO 7.38844 PRESSURE: 1974 -4528.51 -83.4567 -81.2424 -83.4567 -4616.32 20.101 -81.2424 20.101 -4198.79 GPRESSURE: 1974 -4521.57 -84.977 -80.6473 -87.7869 -4610.13 21.2696 -84.9272 20.2152 -4188.85 ENERGY: 1974 2558.9162 3606.6640 5584.7919 9.7513 -90077.1489 2057.8579 0.0000 0.0000 0.0000 -76259.1676 0.0000 -76259.1676 -76259.1676 0.0000 -4447.8735 -4440.1841 329585.6008 -4447.8735 -4440.1841 PRESSURE: 1975 -4518.17 -83.9472 -80.5302 -83.9472 -4606.55 20.5167 -80.5302 20.5167 -4185.68 GPRESSURE: 1975 -4522.27 -85.719 -81.1248 -87.3865 -4612 20.9575 -85.0277 19.89 -4187.61 ENERGY: 1975 2556.6046 3606.2464 5584.6804 9.7402 -90075.0204 2057.5715 0.0000 0.0000 0.0000 -76260.1773 0.0000 -76260.1773 -76260.1773 0.0000 -4436.7999 -4440.6259 329585.6008 -4436.7999 -4440.6259 PRESSURE: 1976 -4499.2 -84.9184 -79.1388 -84.9184 -4588.66 21.3151 -79.1388 21.3151 -4161.25 GPRESSURE: 1976 -4523.82 -87.2323 -82.0815 -86.6037 -4615.93 20.3318 -85.2295 19.2459 -4185.56 ENERGY: 1976 2554.7433 3606.2945 5584.5119 9.7957 -90070.8014 2057.1852 0.0000 0.0000 0.0000 -76258.2707 0.0000 -76258.2707 -76258.2707 0.0000 -4416.3724 -4441.7683 329585.6008 -4416.3724 -4441.7683 LINE MINIMIZER BRACKET: DX 0.000407736 0.000815472 DU -1.00969 1.90661 DUDX -4179.05 -967.56 5464.26 PRESSURE: 1977 -4515.23 -84.1114 -80.3073 -84.1114 -4603.78 20.624 -80.3073 20.624 -4181.97 GPRESSURE: 1977 -4522.46 -85.9592 -81.2472 -87.2927 -4612.55 20.8548 -85.0403 19.7854 -4187.29 ENERGY: 1977 2556.1022 3606.1799 5584.6512 9.7418 -90074.3944 2057.4994 0.0000 0.0000 0.0000 -76260.2200 0.0000 -76260.2200 -76260.2200 0.0000 -4433.6608 -4440.7664 329585.6008 -4433.6608 -4440.7664 LINE MINIMIZER BRACKET: DX 0.000119346 0.000696126 DU -0.042645 1.94925 DUDX -967.56 -26.9231 5464.26 PRESSURE: 1978 -4513.56 -84.1894 -80.1788 -84.1894 -4602.21 20.6952 -80.1788 20.6952 -4179.82 GPRESSURE: 1978 -4522.59 -86.0811 -81.3186 -87.2197 -4612.88 20.8034 -85.0488 19.733 -4187.1 ENERGY: 1978 2555.8455 3606.1527 5584.6348 9.7438 -90074.0378 2057.4598 0.0000 0.0000 0.0000 -76260.2011 0.0000 -76260.2011 -76260.2011 0.0000 -4431.8619 -4440.8606 329585.6008 -4431.8619 -4440.8606 LINE MINIMIZER BRACKET: DX 0.000119346 6.96126e-05 DU -0.042645 0.0188527 DUDX -967.56 -26.9231 521.801 PRESSURE: 1979 -4515.07 -84.1148 -80.2828 -84.1148 -4603.63 20.6308 -80.2828 20.6308 -4181.75 GPRESSURE: 1979 -4522.48 -85.9665 -81.2432 -87.2811 -4612.59 20.8503 -85.0295 19.7799 -4187.27 ENERGY: 1979 2556.0753 3606.1768 5584.6495 9.7420 -90074.3638 2057.4953 0.0000 0.0000 0.0000 -76260.2249 0.0000 -76260.2249 -76260.2249 0.0000 -4433.4861 -4440.7815 329585.6008 -4433.4861 -4440.7815 LINE MINIMIZER BRACKET: DX 6.96126e-06 6.26514e-05 DU -0.00493136 0.023784 DUDX -26.9231 27.8793 521.801 PRESSURE: 1980 -4515.08 -84.1135 -80.2833 -84.1135 -4603.65 20.6321 -80.2833 20.6321 -4181.77 GPRESSURE: 1980 -4522.48 -85.965 -81.2419 -87.2813 -4612.59 20.8526 -85.0285 19.7823 -4187.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2556.0780 3606.1771 5584.6497 9.7420 -90074.3643 2057.4957 0.0000 0.0000 0.0000 -76260.2219 0.0000 -76260.2219 -76260.2219 0.0000 -4433.5006 -4440.7771 329585.6008 -4433.5006 -4440.7771 LINE MINIMIZER BRACKET: DX 6.96126e-07 6.26514e-05 DU -0.00301281 0.023784 DUDX 22.3957 27.8793 521.801 PRESSURE: 1981 -4515.07 -84.1148 -80.2828 -84.1148 -4603.63 20.6308 -80.2828 20.6308 -4181.75 GPRESSURE: 1981 -4522.48 -85.9665 -81.2433 -87.2811 -4612.59 20.8504 -85.0295 19.7799 -4187.27 ENERGY: 1981 2556.0753 3606.1768 5584.6495 9.7420 -90074.3638 2057.4953 0.0000 0.0000 0.0000 -76260.2249 0.0000 -76260.2249 -76260.2249 0.0000 -4433.4861 -4440.7815 329585.6008 -4433.4861 -4440.7815 LINE MINIMIZER REDUCING GRADIENT FROM 6582.6 TO 6.5826 PRESSURE: 1982 -4512.76 -86.0633 -80.4021 -86.0633 -4599.79 19.9741 -80.4021 19.9741 -4177.24 GPRESSURE: 1982 -4522.52 -86.0499 -80.846 -87.1398 -4611.64 19.6633 -83.939 18.4094 -4184.06 ENERGY: 1982 2555.5815 3606.1903 5584.5792 9.8247 -90076.2645 2057.5713 0.0000 0.0000 0.0000 -76262.5174 0.0000 -76262.5174 -76262.5174 0.0000 -4429.9296 -4439.4067 329585.6008 -4429.9296 -4439.4067 PRESSURE: 1983 -4511.04 -88.0117 -80.4559 -88.0117 -4596.48 19.2612 -80.4559 19.2612 -4173.17 GPRESSURE: 1983 -4522.69 -86.1505 -80.3755 -87.0146 -4610.79 18.4219 -82.7758 16.9772 -4180.88 ENERGY: 1983 2555.6895 3606.4301 5584.5211 9.9272 -90078.2165 2057.7018 0.0000 0.0000 0.0000 -76263.9468 0.0000 -76263.9468 -76263.9468 0.0000 -4426.8932 -4438.1205 329585.6008 -4426.8932 -4438.1205 PRESSURE: 1984 -4509.05 -91.8735 -80.5713 -91.8735 -4591.26 17.9105 -80.5713 17.9105 -4166.44 GPRESSURE: 1984 -4523.17 -86.37 -79.4277 -86.7781 -4609.2 16.0134 -80.443 14.1872 -4174.71 ENERGY: 1984 2557.7110 3607.5883 5584.4410 10.1920 -90082.1625 2058.1280 0.0000 0.0000 0.0000 -76264.1021 0.0000 -76264.1021 -76264.1021 0.0000 -4422.2476 -4435.6917 329585.6008 -4422.2476 -4435.6917 PRESSURE: 1985 -4510.84 -99.4822 -80.739 -99.4822 -4586.26 15.1385 -80.739 15.1385 -4158.67 GPRESSURE: 1985 -4524.49 -86.9163 -77.4007 -86.3663 -4606.3 11.1577 -75.68 8.5479 -4163.13 ENERGY: 1985 2568.9832 3612.6198 5584.4258 10.9637 -90090.1656 2059.6555 0.0000 0.0000 0.0000 -76253.5176 0.0000 -76253.5176 -76253.5176 0.0000 -4418.5872 -4431.3083 329585.6008 -4418.5872 -4431.3083 LINE MINIMIZER BRACKET: DX 0.000845602 0.0016912 DU -0.155244 10.5845 DUDX -2304.24 1979.21 10576.5 PRESSURE: 1986 -4509.68 -90.1078 -80.5266 -90.1078 -4593.44 18.5339 -80.5266 18.5339 -4169.33 GPRESSURE: 1986 -4522.89 -86.2621 -79.8749 -86.879 -4609.94 17.1183 -81.5231 15.4703 -4177.55 ENERGY: 1986 2556.4873 3606.9461 5584.4716 10.0609 -90080.3622 2057.9055 0.0000 0.0000 0.0000 -76264.4908 0.0000 -76264.4908 -76264.4908 0.0000 -4424.1515 -4436.7946 329585.6008 -4424.1515 -4436.7946 LINE MINIMIZER BRACKET: DX 0.00045869 0.000386911 DU -0.543965 0.388722 DUDX -2304.24 18.2308 1979.21 PRESSURE: 1987 -4509.81 -89.8932 -80.511 -89.8932 -4593.74 18.5944 -80.511 18.5944 -4169.73 GPRESSURE: 1987 -4522.89 -86.2446 -79.9173 -86.8868 -4610.04 17.2362 -81.64 15.6082 -4177.91 ENERGY: 1987 2556.3756 3606.8825 5584.4759 10.0465 -90080.1669 2057.8822 0.0000 0.0000 0.0000 -76264.5041 0.0000 -76264.5041 -76264.5041 0.0000 -4424.4239 -4436.9474 329585.6008 -4424.4239 -4436.9474 LINE MINIMIZER BRACKET: DX 0.000412821 4.5869e-05 DU -0.557262 0.0132966 DUDX -2304.24 -214.061 18.2308 PRESSURE: 1988 -4509.78 -89.9446 -80.5203 -89.9446 -4593.67 18.5791 -80.5203 18.5791 -4169.64 GPRESSURE: 1988 -4522.89 -86.2539 -79.9139 -86.8909 -4610.01 17.2093 -81.6208 15.5763 -4177.83 ENERGY: 1988 2556.3987 3606.8958 5584.4750 10.0495 -90080.2056 2057.8871 0.0000 0.0000 0.0000 -76264.4994 0.0000 -76264.4994 -76264.4994 0.0000 -4424.3624 -4436.9118 329585.6008 -4424.3624 -4436.9118 LINE MINIMIZER BRACKET: DX 0.000412821 9.74193e-06 DU -0.557262 0.00466263 DUDX -2304.24 -214.061 -164.675 PRESSURE: 1989 -4509.81 -89.8932 -80.5111 -89.8932 -4593.74 18.5944 -80.5111 18.5944 -4169.73 GPRESSURE: 1989 -4522.89 -86.2446 -79.9173 -86.8868 -4610.04 17.2362 -81.64 15.6082 -4177.91 ENERGY: 1989 2556.3756 3606.8825 5584.4759 10.0465 -90080.1669 2057.8822 0.0000 0.0000 0.0000 -76264.5041 0.0000 -76264.5041 -76264.5041 0.0000 -4424.4239 -4436.9474 329585.6008 -4424.4239 -4436.9474 LINE MINIMIZER REDUCING GRADIENT FROM 6674.97 TO 6.67497 PRESSURE: 1990 -4520.24 -90.623 -83.062 -90.623 -4608.37 22.1649 -83.062 22.1649 -4183.82 GPRESSURE: 1990 -4518.24 -88.2954 -79.7545 -88.3409 -4608.59 21.7803 -80.8491 20.5734 -4176.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2560.2742 3608.2830 5584.4059 10.1891 -90089.3155 2058.1009 0.0000 0.0000 0.0000 -76268.0624 0.0000 -76268.0624 -76268.0624 0.0000 -4437.4757 -4434.3645 329585.6008 -4437.4757 -4434.3645 PRESSURE: 1991 -4532.65 -91.3365 -85.6412 -91.3365 -4624.68 25.7571 -85.6412 25.7571 -4199.9 GPRESSURE: 1991 -4513.72 -90.3847 -79.602 -89.8154 -4607.18 26.3409 -80.0708 25.546 -4175.03 ENERGY: 1991 2567.0011 3610.5998 5584.4056 10.4311 -90098.4786 2058.5238 0.0000 0.0000 0.0000 -76267.5172 0.0000 -76267.5172 -76267.5172 0.0000 -4452.4084 -4431.9789 329585.6008 -4452.4084 -4431.9789 LINE MINIMIZER BRACKET: DX 0.000832032 0.000832032 DU -3.55831 0.545213 DUDX -6674.97 -1774.4 3131.7 PRESSURE: 1992 -4524.52 -90.915 -84.0113 -90.915 -4614.15 23.4678 -84.0113 23.4678 -4189.53 GPRESSURE: 1992 -4516.55 -89.0811 -79.7098 -88.9048 -4608.09 23.4344 -80.5724 22.3854 -4175.85 ENERGY: 1992 2562.4025 3609.0227 5584.3978 10.2659 -90092.6815 2058.2315 0.0000 0.0000 0.0000 -76268.3610 0.0000 -76268.3610 -76268.3610 0.0000 -4442.7361 -4433.4953 329585.6008 -4442.7361 -4433.4953 LINE MINIMIZER BRACKET: DX 0.000303817 0.000528215 DU -0.298607 0.843821 DUDX -1774.4 16.0223 3131.7 PRESSURE: 1993 -4524.07 -90.8804 -83.9178 -90.8804 -4613.57 23.3368 -83.9178 23.3368 -4188.94 GPRESSURE: 1993 -4516.71 -88.9968 -79.7162 -88.8431 -4608.14 23.2673 -80.6016 22.2032 -4175.88 ENERGY: 1993 2562.1727 3608.9433 5584.3982 10.2576 -90092.3414 2058.2172 0.0000 0.0000 0.0000 -76268.3524 0.0000 -76268.3524 -76268.3524 0.0000 -4442.1948 -4433.5776 329585.6008 -4442.1948 -4433.5776 LINE MINIMIZER BRACKET: DX 3.03817e-05 0.000528215 DU -0.00864769 0.843821 DUDX -162.999 16.0223 3131.7 PRESSURE: 1994 -4524.48 -90.9093 -83.9998 -90.9093 -4614.08 23.4527 -83.9998 23.4527 -4189.47 GPRESSURE: 1994 -4516.57 -89.0705 -79.7086 -88.8963 -4608.09 23.4158 -80.5731 22.3651 -4175.85 ENERGY: 1994 2562.3794 3609.0147 5584.3979 10.2651 -90092.6441 2058.2301 0.0000 0.0000 0.0000 -76268.3569 0.0000 -76268.3569 -76268.3569 0.0000 -4442.6778 -4433.4997 329585.6008 -4442.6778 -4433.4997 LINE MINIMIZER BRACKET: DX 3.03817e-06 0.000528215 DU -0.00409171 0.843821 DUDX -1.89642 16.0223 3131.7 LINE MINIMIZER REDUCING GRADIENT FROM 6164.99 TO 6.16499 PRESSURE: 1995 -4523.49 -87.8717 -83.3322 -87.8717 -4611.31 22.3678 -83.3322 22.3678 -4181.99 GPRESSURE: 1995 -4515.8 -87.4593 -80.033 -86.6381 -4604.87 22.4448 -80.0948 21.2067 -4172.12 ENERGY: 1995 2561.6578 3608.4488 5584.3351 10.2325 -90093.1364 2057.9954 0.0000 0.0000 0.0000 -76270.4667 0.0000 -76270.4667 -76270.4667 0.0000 -4438.9290 -4430.9315 329585.6008 -4438.9290 -4430.9315 PRESSURE: 1996 -4522.84 -84.7862 -82.6834 -84.7862 -4608.95 21.2643 -82.6834 21.2643 -4174.89 GPRESSURE: 1996 -4514.95 -85.8097 -80.3671 -84.3478 -4601.69 21.4543 -79.6269 20.0348 -4168.42 ENERGY: 1996 2561.5498 3608.1137 5584.2903 10.2246 -90093.5842 2057.8069 0.0000 0.0000 0.0000 -76271.5989 0.0000 -76271.5989 -76271.5989 0.0000 -4435.5614 -4428.3564 329585.6008 -4435.5614 -4428.3564 PRESSURE: 1997 -4522.92 -78.5929 -81.3763 -78.5929 -4605.47 19.0768 -81.3763 19.0768 -4162.17 GPRESSURE: 1997 -4513.37 -82.5275 -80.9888 -79.7574 -4595.45 19.4956 -78.6577 17.7012 -4161.41 ENERGY: 1997 2563.1772 3608.1345 5584.2539 10.2820 -90094.5336 2057.5692 0.0000 0.0000 0.0000 -76271.1167 0.0000 -76271.1167 -76271.1167 0.0000 -4430.1886 -4423.4097 329585.6008 -4430.1886 -4423.4097 LINE MINIMIZER BRACKET: DX 0.000416794 0.000833588 DU -1.13216 0.482183 DUDX -3950.98 -1737.28 2691.91 PRESSURE: 1998 -4522.7 -82.4316 -82.2011 -82.4316 -4607.45 20.4551 -82.2011 20.4551 -4169.9 GPRESSURE: 1998 -4514.38 -84.542 -80.6128 -82.5923 -4599.33 20.7266 -79.2724 19.1707 -4165.74 ENERGY: 1998 2561.8720 3608.0137 5584.2684 10.2347 -90093.9459 2057.6959 0.0000 0.0000 0.0000 -76271.8612 0.0000 -76271.8612 -76271.8612 0.0000 -4433.3496 -4426.4855 329585.6008 -4433.3496 -4426.4855 LINE MINIMIZER BRACKET: DX 0.000312683 0.000520905 DU -0.262369 0.744552 DUDX -1737.28 -76.2391 2691.91 PRESSURE: 1999 -4522.73 -82.055 -82.1127 -82.055 -4607.22 20.3313 -82.1127 20.3313 -4169.11 GPRESSURE: 1999 -4514.32 -84.3473 -80.6456 -82.3152 -4598.94 20.6177 -79.2054 19.0376 -4165.32 ENERGY: 1999 2561.9593 3608.0096 5584.2657 10.2377 -90094.0194 2057.6800 0.0000 0.0000 0.0000 -76271.8671 0.0000 -76271.8671 -76271.8671 0.0000 -4433.0204 -4426.1924 329585.6008 -4433.0204 -4426.1924 LINE MINIMIZER BRACKET: DX 5.20905e-05 0.000468814 DU -0.00588784 0.75044 DUDX -76.2391 200.554 2691.91 PRESSURE: 2000 -4522.72 -82.1744 -82.1351 -82.1744 -4607.28 20.3709 -82.1351 20.3709 -4169.36 GPRESSURE: 2000 -4514.34 -84.409 -80.629 -82.4019 -4599.05 20.6528 -79.2211 19.0805 -4165.44 TIMING: 2000 CPU: 20.4965, 0.00977124/step Wall: 20.4965, 0.00977122/step, 0.00542845 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 2561.9303 3608.0105 5584.2665 10.2367 -90093.9902 2057.6850 0.0000 0.0000 0.0000 -76271.8612 0.0000 -76271.8612 -76271.8612 0.0000 -4433.1183 -4426.2792 329585.6008 -4433.1183 -4426.2792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 1.66573e-05 0.000468814 DU -0.00594733 0.75044 DUDX 112.07 200.554 2691.91 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 0.008 seconds, 3706.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4522.73 -82.055 -82.1127 -82.055 -4607.22 20.3313 -82.1127 20.3313 -4169.11 GPRESSURE: 2001 -4514.32 -84.3473 -80.6456 -82.3152 -4598.94 20.6177 -79.2055 19.0376 -4165.32 ENERGY: 2001 2561.9593 3608.0096 5584.2657 10.2377 -90094.0194 2057.6800 0.0000 0.0000 0.0000 -76271.8671 0.0000 -76271.8671 -76271.8671 0.0000 -4433.0204 -4426.1924 329585.6008 -4433.0204 -4426.1924 LINE MINIMIZER REDUCING GRADIENT FROM 7291.83 TO 7.29183 PRESSURE: 2002 -4519.26 -83.8097 -80.7477 -83.8097 -4603.79 23.3412 -80.7477 23.3412 -4166.56 GPRESSURE: 2002 -4516.8 -85.765 -80.3801 -82.955 -4601.33 22.4303 -78.165 20.544 -4168.77 ENERGY: 2002 2559.0919 3607.0281 5584.1656 10.1995 -90092.2992 2057.7869 0.0000 0.0000 0.0000 -76274.0270 0.0000 -76274.0270 -76274.0270 0.0000 -4429.8687 -4428.9682 329585.6008 -4429.8687 -4428.9682 PRESSURE: 2003 -4516.35 -85.5231 -79.3935 -85.5231 -4600.84 26.3867 -79.3935 26.3867 -4164.57 GPRESSURE: 2003 -4519.34 -87.1608 -80.1053 -83.5786 -4603.77 24.2753 -77.1227 22.0826 -4172.33 ENERGY: 2003 2556.8749 3606.2845 5584.0758 10.1711 -90090.6060 2057.9456 0.0000 0.0000 0.0000 -76275.2541 0.0000 -76275.2541 -76275.2541 0.0000 -4427.2513 -4431.8111 329585.6008 -4427.2513 -4431.8111 PRESSURE: 2004 -4512.24 -88.9901 -76.667 -88.9901 -4596.58 32.5379 -76.667 32.5379 -4162.39 GPRESSURE: 2004 -4524.61 -90.0763 -79.5199 -84.9172 -4608.92 28.0263 -75.0041 25.2299 -4179.9 ENERGY: 2004 2554.3939 3605.5099 5583.9267 10.1442 -90087.4017 2058.4199 0.0000 0.0000 0.0000 -76275.0071 0.0000 -76275.0071 -76275.0071 0.0000 -4423.7365 -4437.8124 329585.6008 -4423.7365 -4437.8124 LINE MINIMIZER BRACKET: DX 0.000370461 0.000740921 DU -1.22706 0.247043 DUDX -4735.55 -2177.81 2944.77 PRESSURE: 2005 -4514.32 -87.0335 -78.1731 -87.0335 -4598.73 29.0659 -78.1731 29.0659 -4163.36 GPRESSURE: 2005 -4521.63 -88.4241 -79.822 -84.157 -4605.97 25.9161 -76.1671 23.4571 -4175.57 ENERGY: 2005 2555.4791 3605.8320 5584.0061 10.1545 -90089.2079 2058.1254 0.0000 0.0000 0.0000 -76275.6107 0.0000 -76275.6107 -76275.6107 0.0000 -4425.4707 -4434.3872 329585.6008 -4425.4707 -4434.3872 LINE MINIMIZER BRACKET: DX 0.000321273 0.000419648 DU -0.356642 0.603685 DUDX -2177.81 41.9757 2944.77 PRESSURE: 2006 -4514.51 -86.8562 -78.2947 -86.8562 -4598.93 28.8105 -78.2947 28.8105 -4163.45 GPRESSURE: 2006 -4521.4 -88.27 -79.8495 -84.0722 -4605.74 25.7645 -76.2618 23.3319 -4175.23 ENERGY: 2006 2555.5966 3605.8692 5584.0127 10.1558 -90089.3436 2058.1057 0.0000 0.0000 0.0000 -76275.6035 0.0000 -76275.6035 -76275.6035 0.0000 -4425.6270 -4434.1236 329585.6008 -4425.6270 -4434.1236 LINE MINIMIZER BRACKET: DX 3.21273e-05 0.000419648 DU -0.00721273 0.603685 DUDX -180.164 41.9757 2944.77 PRESSURE: 2007 -4514.35 -87.0203 -78.1889 -87.0203 -4598.75 29.0393 -78.1889 29.0393 -4163.37 GPRESSURE: 2007 -4521.61 -88.4134 -79.8287 -84.1533 -4605.94 25.8997 -76.18 23.4436 -4175.54 ENERGY: 2007 2555.4906 3605.8356 5584.0068 10.1546 -90089.2253 2058.1235 0.0000 0.0000 0.0000 -76275.6142 0.0000 -76275.6142 -76275.6142 0.0000 -4425.4907 -4434.3655 329585.6008 -4425.4907 -4434.3655 LINE MINIMIZER BRACKET: DX 2.89146e-05 3.21273e-06 DU -0.0106385 0.00342576 DUDX -180.164 19.779 41.9757 PRESSURE: 2008 -4514.37 -87.0062 -78.2009 -87.0062 -4598.77 29.0154 -78.2009 29.0154 -4163.39 GPRESSURE: 2008 -4521.6 -88.4013 -79.832 -84.1472 -4605.93 25.8854 -76.1898 23.4315 -4175.52 ENERGY: 2008 2555.5011 3605.8389 5584.0074 10.1547 -90089.2433 2058.1217 0.0000 0.0000 0.0000 -76275.6195 0.0000 -76275.6195 -76275.6195 0.0000 -4425.5113 -4434.3483 329585.6008 -4425.5113 -4434.3483 LINE MINIMIZER BRACKET: DX 2.60231e-05 2.89146e-06 DU -0.0159961 0.00535764 DUDX -180.164 -0.199765 19.779 LINE MINIMIZER REDUCING GRADIENT FROM 6616.61 TO 6.61661 PRESSURE: 2009 -4516.3 -87.9944 -78.3524 -87.9944 -4602.24 27.0837 -78.3524 27.0837 -4165.94 GPRESSURE: 2009 -4522.45 -88.259 -80.2839 -83.5083 -4608.4 24.484 -76.943 22.6034 -4175.8 ENERGY: 2009 2555.4352 3605.3794 5583.8904 10.0468 -90090.5998 2058.1048 0.0000 0.0000 0.0000 -76277.7433 0.0000 -76277.7433 -76277.7433 0.0000 -4428.1581 -4435.5495 329585.6008 -4428.1581 -4435.5495 PRESSURE: 2010 -4518.72 -88.8964 -78.45 -88.8964 -4606.19 25.2148 -78.45 25.2148 -4168.97 GPRESSURE: 2010 -4523.34 -88.0538 -80.6673 -82.7998 -4610.94 23.1366 -77.6359 21.827 -4176.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2556.0200 3605.1211 5583.7888 9.9666 -90091.9731 2058.1296 0.0000 0.0000 0.0000 -76278.9470 0.0000 -76278.9470 -76278.9470 0.0000 -4431.2918 -4436.8176 329585.6008 -4431.2918 -4436.8176 PRESSURE: 2011 -4524.98 -90.6494 -78.7437 -90.6494 -4615.53 21.4364 -78.7437 21.4364 -4176.6 GPRESSURE: 2011 -4525.23 -87.6334 -81.5066 -81.3732 -4616.23 20.3846 -79.1083 20.2075 -4177.27 ENERGY: 2011 2559.1440 3605.2068 5583.6325 9.8896 -90094.7882 2058.3065 0.0000 0.0000 0.0000 -76278.6088 0.0000 -76278.6088 -76278.6088 0.0000 -4439.0392 -4439.5762 329585.6008 -4439.0392 -4439.5762 LINE MINIMIZER BRACKET: DX 0.000390895 0.000781789 DU -1.20369 0.338246 DUDX -4251.79 -1884.97 2856.5 PRESSURE: 2012 -4521.03 -89.627 -78.5704 -89.627 -4609.77 23.7021 -78.5704 23.7021 -4171.83 GPRESSURE: 2012 -4524.09 -87.889 -81.0141 -82.229 -4613.07 22.0452 -78.2379 21.1939 -4176.57 ENERGY: 2012 2556.9758 3605.0592 5583.7177 9.9219 -90093.1132 2058.1809 0.0000 0.0000 0.0000 -76279.2578 0.0000 -76279.2578 -76279.2578 0.0000 -4434.2117 -4437.9102 329585.6008 -4434.2117 -4437.9102 LINE MINIMIZER BRACKET: DX 0.000317922 0.000463867 DU -0.310752 0.648997 DUDX -1884.97 41.7032 2856.5 PRESSURE: 2013 -4520.78 -89.5542 -78.5646 -89.5542 -4609.4 23.848 -78.5646 23.848 -4171.52 GPRESSURE: 2013 -4524.01 -87.9047 -80.9854 -82.2851 -4612.86 22.1485 -78.1847 21.2519 -4176.52 ENERGY: 2013 2556.8608 3605.0594 5583.7244 9.9255 -90092.9957 2058.1745 0.0000 0.0000 0.0000 -76279.2511 0.0000 -76279.2511 -76279.2511 0.0000 -4433.9018 -4437.7958 329585.6008 -4433.9018 -4437.7958 LINE MINIMIZER BRACKET: DX 3.17922e-05 0.000463867 DU -0.00666384 0.648997 DUDX -151.033 41.7032 2856.5 PRESSURE: 2014 -4521 -89.6161 -78.5696 -89.6161 -4609.73 23.7161 -78.5696 23.7161 -4171.8 GPRESSURE: 2014 -4524.07 -87.887 -81.0115 -82.231 -4613.05 22.0548 -78.2324 21.1993 -4176.57 ENERGY: 2014 2556.9641 3605.0591 5583.7184 9.9222 -90093.0985 2058.1802 0.0000 0.0000 0.0000 -76279.2544 0.0000 -76279.2544 -76279.2544 0.0000 -4434.1772 -4437.8954 329585.6008 -4434.1772 -4437.8954 LINE MINIMIZER BRACKET: DX 3.17922e-06 0.000463867 DU -0.00335283 0.648997 DUDX 22.417 41.7032 2856.5 PRESSURE: 2015 -4521.03 -89.627 -78.5704 -89.627 -4609.77 23.7021 -78.5704 23.7021 -4171.83 GPRESSURE: 2015 -4524.09 -87.889 -81.0141 -82.229 -4613.07 22.0452 -78.2379 21.1939 -4176.57 ENERGY: 2015 2556.9758 3605.0592 5583.7177 9.9219 -90093.1132 2058.1809 0.0000 0.0000 0.0000 -76279.2578 0.0000 -76279.2578 -76279.2578 0.0000 -4434.2117 -4437.9102 329585.6008 -4434.2117 -4437.9102 LINE MINIMIZER REDUCING GRADIENT FROM 6222.13 TO 6.22213 PRESSURE: 2016 -4527.81 -87.1554 -76.4899 -87.1554 -4617.31 21.3765 -76.4899 21.3765 -4177.55 GPRESSURE: 2016 -4524.74 -86.0602 -78.5603 -80.044 -4613.87 21.3809 -76.6015 20.407 -4175.92 ENERGY: 2016 2558.8926 3604.9879 5583.6166 9.8763 -90096.8776 2058.2035 0.0000 0.0000 0.0000 -76281.3007 0.0000 -76281.3007 -76281.3007 0.0000 -4440.8932 -4438.1796 329585.6008 -4440.8932 -4438.1796 PRESSURE: 2017 -4535.13 -84.7313 -74.4109 -84.7313 -4625.26 19.1167 -74.4109 19.1167 -4183.78 GPRESSURE: 2017 -4525.54 -84.2972 -76.1001 -77.9179 -4614.68 20.7818 -74.9675 19.6906 -4175.41 ENERGY: 2017 2561.3783 3605.1094 5583.5331 9.8577 -90100.6829 2058.2642 0.0000 0.0000 0.0000 -76282.5401 0.0000 -76282.5401 -76282.5401 0.0000 -4448.0547 -4438.5443 329585.6008 -4448.0547 -4438.5443 PRESSURE: 2018 -4550.82 -79.8725 -70.2931 -79.8725 -4642.42 14.5451 -70.2931 14.5451 -4197.57 GPRESSURE: 2018 -4526.97 -80.8074 -71.2067 -73.7067 -4616.45 19.5435 -71.735 18.1999 -4174.64 ENERGY: 2018 2568.0564 3605.9301 5583.4203 9.9004 -90108.2334 2058.5021 0.0000 0.0000 0.0000 -76282.4240 0.0000 -76282.4240 -76282.4240 0.0000 -4463.6023 -4439.3548 329585.6008 -4463.6023 -4439.3548 LINE MINIMIZER BRACKET: DX 0.000392708 0.000785415 DU -1.23949 0.11611 DUDX -4100.81 -1978.37 2270.87 PRESSURE: 2019 -4542.17 -82.4857 -72.4999 -82.4857 -4633 16.9623 -72.4999 16.9623 -4189.96 GPRESSURE: 2019 -4526.15 -82.6792 -73.8358 -75.9687 -4615.45 20.1757 -73.4687 18.9692 -4175 ENERGY: 2019 2564.2020 3605.3954 5583.4716 9.8643 -90104.1706 2058.3554 0.0000 0.0000 0.0000 -76282.8817 0.0000 -76282.8817 -76282.8817 0.0000 -4455.0441 -4438.8666 329585.6008 -4455.0441 -4438.8666 LINE MINIMIZER BRACKET: DX 0.000365403 0.000420012 DU -0.341592 0.457702 DUDX -1978.37 -2.31472 2270.87 LINE MINIMIZER REDUCING GRADIENT FROM 6806.44 TO 6.80644 PRESSURE: 2020 -4541.57 -80.8855 -74.1077 -80.8855 -4634.98 17.6212 -74.1077 17.6212 -4196.82 GPRESSURE: 2020 -4526.33 -82.7738 -75.4337 -76.155 -4616.99 21.3145 -75.6786 19.5759 -4180.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2563.6802 3605.1476 5583.3921 9.8653 -90105.6039 2058.5470 0.0000 0.0000 0.0000 -76284.9717 0.0000 -76284.9717 -76284.9717 0.0000 -4457.7888 -4441.2918 329585.6008 -4457.7888 -4441.2918 PRESSURE: 2021 -4541.47 -79.2928 -75.7274 -79.2928 -4637.4 18.2473 -75.7274 18.2473 -4204.05 GPRESSURE: 2021 -4526.59 -82.8979 -77.0444 -76.369 -4618.55 22.4173 -77.8995 20.1437 -4186.09 ENERGY: 2021 2563.7849 3605.1161 5583.3268 9.8757 -90107.0170 2058.7781 0.0000 0.0000 0.0000 -76286.1354 0.0000 -76286.1354 -76286.1354 0.0000 -4460.9715 -4443.7450 329585.6008 -4460.9715 -4443.7450 PRESSURE: 2022 -4542.66 -76.1113 -78.9597 -76.1113 -4643.67 19.592 -78.9597 19.592 -4220.24 GPRESSURE: 2022 -4527.25 -83.185 -80.2454 -76.8383 -4621.91 24.7104 -82.3362 21.3643 -4197.7 ENERGY: 2022 2565.8766 3605.7021 5583.2390 9.9253 -90109.9601 2059.3612 0.0000 0.0000 0.0000 -76285.8559 0.0000 -76285.8559 -76285.8559 0.0000 -4468.8569 -4448.9545 329585.6008 -4468.8569 -4448.9545 LINE MINIMIZER BRACKET: DX 0.00036981 0.00073962 DU -1.16364 0.279511 DUDX -4388.29 -1966.73 2887.06 PRESSURE: 2023 -4541.74 -77.9729 -77.0765 -77.9729 -4639.85 18.8155 -77.0765 18.8155 -4210.6 GPRESSURE: 2023 -4526.85 -83.0291 -78.379 -76.5721 -4619.98 23.3863 -79.7535 20.6606 -4190.91 ENERGY: 2023 2564.3563 3605.2565 5583.2831 9.8919 -90108.2582 2059.0028 0.0000 0.0000 0.0000 -76286.4676 0.0000 -76286.4676 -76286.4676 0.0000 -4464.0625 -4445.9109 329585.6008 -4464.0625 -4445.9109 LINE MINIMIZER BRACKET: DX 0.000310203 0.000429416 DU -0.332241 0.611752 DUDX -1966.73 67.14 2887.06 PRESSURE: 2024 -4541.68 -78.0911 -76.9513 -78.0911 -4639.57 18.7531 -76.9513 18.7531 -4209.92 GPRESSURE: 2024 -4526.8 -83.0031 -78.255 -76.5386 -4619.82 23.2833 -79.5776 20.6037 -4190.41 ENERGY: 2024 2564.2793 3605.2356 5583.2870 9.8899 -90108.1205 2058.9791 0.0000 0.0000 0.0000 -76286.4495 0.0000 -76286.4495 -76286.4495 0.0000 -4463.7228 -4445.6763 329585.6008 -4463.7228 -4445.6763 LINE MINIMIZER BRACKET: DX 3.10203e-05 0.000429416 DU -0.0180854 0.611752 DUDX -136.38 67.14 2887.06 PRESSURE: 2025 -4541.74 -77.983 -77.068 -77.983 -4639.81 18.807 -77.068 18.807 -4210.53 GPRESSURE: 2025 -4526.85 -83.0246 -78.3708 -76.567 -4619.96 23.3734 -79.7398 20.6527 -4190.86 ENERGY: 2025 2564.3484 3605.2543 5583.2835 9.8917 -90108.2446 2059.0004 0.0000 0.0000 0.0000 -76286.4663 0.0000 -76286.4663 -76286.4663 0.0000 -4464.0285 -4445.8875 329585.6008 -4464.0285 -4445.8875 LINE MINIMIZER BRACKET: DX 3.10203e-06 0.000429416 DU -0.00136572 0.611752 DUDX 46.8067 67.14 2887.06 PRESSURE: 2026 -4541.74 -77.9729 -77.0765 -77.9729 -4639.85 18.8155 -77.0765 18.8155 -4210.6 GPRESSURE: 2026 -4526.85 -83.0291 -78.379 -76.5721 -4619.98 23.3863 -79.7535 20.6606 -4190.91 ENERGY: 2026 2564.3563 3605.2565 5583.2831 9.8919 -90108.2582 2059.0028 0.0000 0.0000 0.0000 -76286.4676 0.0000 -76286.4676 -76286.4676 0.0000 -4464.0625 -4445.9109 329585.6008 -4464.0625 -4445.9109 LINE MINIMIZER REDUCING GRADIENT FROM 7105.07 TO 7.10507 PRESSURE: 2027 -4535.19 -78.4145 -74.9084 -78.4145 -4632.69 18.5621 -74.9084 18.5621 -4199.26 GPRESSURE: 2027 -4526.97 -84.0955 -75.9585 -78.374 -4620.18 22.6469 -77.3056 20.0585 -4185.02 ENERGY: 2027 2561.7278 3604.6669 5583.2034 9.8954 -90107.1445 2059.0611 0.0000 0.0000 0.0000 -76288.5899 0.0000 -76288.5899 -76288.5899 0.0000 -4455.7106 -4444.0580 329585.6008 -4455.7106 -4444.0580 PRESSURE: 2028 -4529.14 -78.8358 -72.6802 -78.8358 -4626.08 18.2866 -72.6802 18.2866 -4188.31 GPRESSURE: 2028 -4527.17 -85.1646 -73.4719 -80.1652 -4620.51 21.8878 -74.8032 19.4347 -4179.12 ENERGY: 2028 2559.6894 3604.2629 5583.1393 9.9260 -90106.0383 2059.1615 0.0000 0.0000 0.0000 -76289.8591 0.0000 -76289.8591 -76289.8591 0.0000 -4447.8418 -4442.2646 329585.6008 -4447.8418 -4442.2646 PRESSURE: 2029 -4518.34 -79.6531 -68.3659 -79.6531 -4614.23 17.7137 -68.3659 17.7137 -4168.03 GPRESSURE: 2029 -4527.58 -87.3227 -68.6323 -83.7724 -4621.25 20.367 -69.9411 18.1708 -4167.69 ENERGY: 2029 2557.3850 3604.0123 5583.0572 10.0680 -90103.8330 2059.4913 0.0000 0.0000 0.0000 -76289.8192 0.0000 -76289.8192 -76289.8192 0.0000 -4433.5337 -4438.8410 329585.6008 -4433.5337 -4438.8410 LINE MINIMIZER BRACKET: DX 0.000355745 0.00071149 DU -1.26918 0.0398848 DUDX -4719.09 -2330.96 2453.91 PRESSURE: 2030 -4523.6 -79.2573 -70.6011 -79.2573 -4619.96 17.9789 -70.6011 17.9789 -4178.17 GPRESSURE: 2030 -4527.32 -86.2312 -71.1372 -81.9461 -4620.75 21.1152 -72.455 18.7922 -4173.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2558.2689 3604.0476 5583.0916 9.9819 -90104.9241 2059.3009 0.0000 0.0000 0.0000 -76290.2332 0.0000 -76290.2332 -76290.2332 0.0000 -4440.5753 -4440.5248 329585.6008 -4440.5753 -4440.5248 LINE MINIMIZER BRACKET: DX 0.00034739 0.000364099 DU -0.37417 0.414055 DUDX -2330.96 3.70458 2453.91 LINE MINIMIZER REDUCING GRADIENT FROM 6550.16 TO 6.55016 PRESSURE: 2031 -4521.37 -79.7516 -71.4326 -79.7516 -4614.58 18.8848 -71.4326 18.8848 -4175.53 GPRESSURE: 2031 -4525.7 -86.0457 -70.6795 -81.9195 -4619.13 21.3832 -71.6448 19.6583 -4172.14 ENERGY: 2031 2557.2943 3603.9475 5583.0278 10.0198 -90105.9713 2059.3800 0.0000 0.0000 0.0000 -76292.3018 0.0000 -76292.3018 -76292.3018 0.0000 -4437.1591 -4438.9897 329585.6008 -4437.1591 -4438.9897 PRESSURE: 2032 -4519.58 -80.221 -72.2528 -80.221 -4609.63 19.7376 -72.2528 19.7376 -4173.27 GPRESSURE: 2032 -4524.12 -85.8539 -70.2111 -81.8869 -4617.54 21.6041 -70.8211 20.4764 -4170.78 ENERGY: 2032 2556.8206 3604.0268 5582.9779 10.0826 -90107.0067 2059.4937 0.0000 0.0000 0.0000 -76293.6052 0.0000 -76293.6052 -76293.6052 0.0000 -4434.1598 -4437.4830 329585.6008 -4434.1598 -4437.4830 PRESSURE: 2033 -4517.19 -81.0682 -73.8813 -81.0682 -4600.92 21.4372 -73.8813 21.4372 -4170.18 GPRESSURE: 2033 -4520.96 -85.4183 -69.2631 -81.789 -4614.38 22.0436 -69.1759 22.124 -4168.38 ENERGY: 2033 2557.3756 3604.7233 5582.9199 10.2831 -90109.0587 2059.8268 0.0000 0.0000 0.0000 -76293.9301 0.0000 -76293.9301 -76293.9301 0.0000 -4429.4280 -4434.5710 329585.6008 -4429.4280 -4434.5710 PRESSURE: 2034 -4518.27 -82.6402 -77.2199 -82.6402 -4588.63 24.4343 -77.2199 24.4343 -4169 GPRESSURE: 2034 -4515.71 -84.6369 -67.4981 -81.6542 -4608.43 22.5947 -65.9739 25.0332 -4164.09 ENERGY: 2034 2564.4997 3608.2704 5582.9677 10.9864 -90113.3280 2060.9311 0.0000 0.0000 0.0000 -76285.6727 0.0000 -76285.6727 -76285.6727 0.0000 -4425.2985 -4429.4090 329585.6008 -4425.2985 -4429.4090 LINE MINIMIZER BRACKET: DX 0.000733676 0.00146735 DU -0.324901 8.2574 DUDX -2497.86 1560.73 9704.71 PRESSURE: 2035 -4517.91 -80.7299 -73.2258 -80.7299 -4604.16 20.7767 -73.2258 20.7767 -4171.22 GPRESSURE: 2035 -4522.17 -85.5696 -69.6099 -81.8134 -4615.65 21.8712 -69.7944 21.4831 -4169.33 ENERGY: 2035 2556.9212 3604.3667 5582.9359 10.1931 -90108.2854 2059.6801 0.0000 0.0000 0.0000 -76294.1884 0.0000 -76294.1884 -76294.1884 0.0000 -4431.0972 -4435.7159 329585.6008 -4431.0972 -4435.7159 LINE MINIMIZER BRACKET: DX 0.000447919 0.000285758 DU -0.583226 0.258325 DUDX -2497.86 -20.8735 1560.73 PRESSURE: 2036 -4517.85 -80.7687 -73.3021 -80.7687 -4603.83 20.8394 -73.3021 20.8394 -4171.12 GPRESSURE: 2036 -4522.07 -85.5602 -69.5858 -81.8146 -4615.52 21.8853 -69.7432 21.5439 -4169.25 ENERGY: 2036 2556.9530 3604.3974 5582.9339 10.2014 -90108.3744 2059.6938 0.0000 0.0000 0.0000 -76294.1948 0.0000 -76294.1948 -76294.1948 0.0000 -4430.9323 -4435.6140 329585.6008 -4430.9323 -4435.6140 LINE MINIMIZER BRACKET: DX 2.85758e-05 0.000257182 DU -0.00644383 0.264769 DUDX -20.8735 137.243 1560.73 PRESSURE: 2037 -4517.86 -80.7631 -73.2867 -80.7631 -4603.88 20.8299 -73.2867 20.8299 -4171.13 GPRESSURE: 2037 -4522.09 -85.5637 -69.5893 -81.8159 -4615.54 21.8851 -69.7521 21.5349 -4169.26 ENERGY: 2037 2556.9468 3604.3915 5582.9343 10.1998 -90108.3533 2059.6912 0.0000 0.0000 0.0000 -76294.1897 0.0000 -76294.1897 -76294.1897 0.0000 -4430.9583 -4435.6282 329585.6008 -4430.9583 -4435.6282 LINE MINIMIZER BRACKET: DX 5.40578e-06 0.000257182 DU -0.00514151 0.264769 DUDX 107.323 137.243 1560.73 PRESSURE: 2038 -4517.85 -80.7687 -73.3021 -80.7687 -4603.83 20.8394 -73.3021 20.8394 -4171.12 GPRESSURE: 2038 -4522.07 -85.5602 -69.5858 -81.8146 -4615.52 21.8853 -69.7432 21.5439 -4169.25 ENERGY: 2038 2556.9530 3604.3974 5582.9339 10.2014 -90108.3744 2059.6938 0.0000 0.0000 0.0000 -76294.1948 0.0000 -76294.1948 -76294.1948 0.0000 -4430.9323 -4435.6140 329585.6008 -4430.9323 -4435.6140 LINE MINIMIZER REDUCING GRADIENT FROM 5376.07 TO 5.37607 PRESSURE: 2039 -4523.45 -82.2819 -75.6477 -82.2819 -4613.9 22.4188 -75.6477 22.4188 -4181.67 GPRESSURE: 2039 -4517.69 -86.0476 -73.3496 -83.1948 -4615.36 24.287 -72.8493 24.2132 -4172.97 ENERGY: 2039 2560.3852 3605.4380 5582.8131 10.0651 -90116.2055 2060.4413 0.0000 0.0000 0.0000 -76297.0627 0.0000 -76297.0627 -76297.0627 0.0000 -4439.6733 -4435.3400 329585.6008 -4439.6733 -4435.3400 PRESSURE: 2040 -4530.64 -83.8192 -77.9947 -83.8192 -4625.42 24.0228 -77.9947 24.0228 -4193.64 GPRESSURE: 2040 -4513.63 -86.5793 -77.1337 -84.6237 -4615.34 26.7151 -75.9692 26.8993 -4176.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2565.7063 3607.0400 5582.7227 9.9701 -90124.1068 2061.3120 0.0000 0.0000 0.0000 -76297.3555 0.0000 -76297.3555 -76297.3555 0.0000 -4449.9019 -4435.2866 329585.6008 -4449.9019 -4435.2866 PRESSURE: 2041 -4549.8 -86.8006 -82.6891 -86.8006 -4652.77 27.1882 -82.6891 27.1882 -4221.82 GPRESSURE: 2041 -4506.51 -87.623 -84.7451 -87.4575 -4615.68 31.5161 -82.2537 32.2135 -4185.27 ENERGY: 2041 2582.0264 3611.9275 5582.6354 9.9057 -90140.1097 2063.4337 0.0000 0.0000 0.0000 -76290.1810 0.0000 -76290.1810 -76290.1810 0.0000 -4474.7984 -4435.8213 329585.6008 -4474.7984 -4435.8213 LINE MINIMIZER BRACKET: DX 0.000785008 0.00157002 DU -0.292832 7.17455 DUDX -2056.08 1270.18 7948.03 PRESSURE: 2042 -4527.65 -83.247 -77.0868 -83.247 -4620.79 23.4162 -77.0868 23.4162 -4188.82 GPRESSURE: 2042 -4515.13 -86.3956 -75.6694 -84.0903 -4615.32 25.7894 -74.7609 25.874 -4175.33 ENERGY: 2042 2563.4257 3606.3543 5582.7540 10.0019 -90121.0281 2060.9607 0.0000 0.0000 0.0000 -76297.5314 0.0000 -76297.5314 -76297.5314 0.0000 -4445.7530 -4435.2626 329585.6008 -4445.7530 -4435.2626 LINE MINIMIZER BRACKET: DX 0.000481607 0.0003034 DU -0.468682 0.17585 DUDX -2056.08 -16.1561 1270.18 PRESSURE: 2043 -4527.91 -83.3032 -77.1728 -83.3032 -4621.24 23.4709 -77.1728 23.4709 -4189.28 GPRESSURE: 2043 -4514.96 -86.4137 -75.8105 -84.143 -4615.32 25.8753 -74.8759 25.9712 -4175.47 ENERGY: 2043 2563.6410 3606.4191 5582.7507 9.9985 -90121.3247 2060.9950 0.0000 0.0000 0.0000 -76297.5203 0.0000 -76297.5203 -76297.5203 0.0000 -4446.1452 -4435.2512 329585.6008 -4446.1452 -4435.2512 LINE MINIMIZER BRACKET: DX 0.000481607 3.034e-05 DU -0.468682 0.0110679 DUDX -2056.08 -16.1561 112.437 PRESSURE: 2044 -4527.68 -83.2544 -77.0937 -83.2544 -4620.83 23.4225 -77.0937 23.4225 -4188.86 GPRESSURE: 2044 -4515.12 -86.3991 -75.6819 -84.0971 -4615.32 25.7987 -74.7706 25.8845 -4175.34 ENERGY: 2044 2563.4471 3606.3607 5582.7537 10.0016 -90121.0568 2060.9641 0.0000 0.0000 0.0000 -76297.5296 0.0000 -76297.5296 -76297.5296 0.0000 -4445.7910 -4435.2602 329585.6008 -4445.7910 -4435.2602 LINE MINIMIZER BRACKET: DX 0.000481607 3.034e-06 DU -0.468682 0.0018367 DUDX -2056.08 -16.1561 -3.2953 PRESSURE: 2045 -4527.65 -83.247 -77.0868 -83.247 -4620.79 23.4162 -77.0868 23.4162 -4188.82 GPRESSURE: 2045 -4515.13 -86.3956 -75.6693 -84.0903 -4615.32 25.7894 -74.7609 25.874 -4175.33 ENERGY: 2045 2563.4257 3606.3543 5582.7540 10.0019 -90121.0281 2060.9607 0.0000 0.0000 0.0000 -76297.5314 0.0000 -76297.5314 -76297.5314 0.0000 -4445.7530 -4435.2626 329585.6008 -4445.7530 -4435.2626 LINE MINIMIZER REDUCING GRADIENT FROM 7020.79 TO 7.02079 PRESSURE: 2046 -4528.19 -82.0428 -71.266 -82.0428 -4629.74 22.3959 -71.266 22.3959 -4172.97 GPRESSURE: 2046 -4515.82 -83.4702 -71.2323 -82.9385 -4620.41 24.8242 -70.2232 25.0973 -4162.93 ENERGY: 2046 2563.5316 3607.1120 5582.5052 9.8869 -90125.4321 2061.5723 0.0000 0.0000 0.0000 -76300.8240 0.0000 -76300.8240 -76300.8240 0.0000 -4443.6320 -4433.0559 329585.6008 -4443.6320 -4433.0559 PRESSURE: 2047 -4530.44 -80.8983 -65.4268 -80.8983 -4640.43 21.397 -65.4268 21.397 -4158.98 GPRESSURE: 2047 -4516.66 -80.6418 -66.7767 -81.8781 -4625.64 23.8863 -65.666 24.3438 -4150.94 ENERGY: 2047 2565.7629 3608.5463 5582.3002 9.8601 -90129.8634 2062.3235 0.0000 0.0000 0.0000 -76301.0704 0.0000 -76301.0704 -76301.0704 0.0000 -4443.2828 -4431.0767 329585.6008 -4443.2828 -4431.0767 PRESSURE: 2048 -4540.43 -78.6395 -53.8238 -78.6395 -4667.19 19.3153 -53.8238 19.3153 -4136.35 GPRESSURE: 2048 -4519.1 -75.0923 -57.945 -79.8764 -4636.62 21.977 -56.6279 22.7669 -4127.92 ENERGY: 2048 2576.6079 3613.4463 5582.0280 10.0744 -90138.8978 2064.2619 0.0000 0.0000 0.0000 -76292.4793 0.0000 -76292.4793 -76292.4793 0.0000 -4447.9876 -4427.8763 329585.6008 -4447.9876 -4427.8763 LINE MINIMIZER BRACKET: DX 0.000681533 0.00136307 DU -0.246339 8.59102 DUDX -2583.3 1863.67 10798.4 PRESSURE: 2049 -4529.31 -81.3674 -67.8726 -81.3674 -4635.77 21.7944 -67.8726 21.7944 -4164.65 GPRESSURE: 2049 -4516.32 -81.8132 -68.644 -82.3071 -4623.46 24.2546 -67.5792 24.6394 -4155.95 ENERGY: 2049 2564.5698 3607.8633 5582.3806 9.8605 -90128.0306 2061.9917 0.0000 0.0000 0.0000 -76301.3647 0.0000 -76301.3647 -76301.3647 0.0000 -4443.2444 -4431.9092 329585.6008 -4443.2444 -4431.9092 LINE MINIMIZER BRACKET: DX 0.000396121 0.000285412 DU -0.54065 0.294311 DUDX -2583.3 -0.0223627 1863.67 LINE MINIMIZER REDUCING GRADIENT FROM 7224.15 TO 7.22415 PRESSURE: 2050 -4512.87 -81.2018 -71.6368 -81.2018 -4615.66 20.6319 -71.6368 20.6319 -4156.04 GPRESSURE: 2050 -4512.37 -79.1348 -71.8044 -80.3003 -4615.88 20.525 -71.483 21.4976 -4158.15 TIMING: 2050 CPU: 20.9959, 0.0099866/step Wall: 20.9959, 0.00998662/step, 0.00540942 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050 2559.4680 3607.0266 5582.1336 9.9293 -90125.4779 2062.3346 0.0000 0.0000 0.0000 -76304.5858 0.0000 -76304.5858 -76304.5858 0.0000 -4428.1895 -4428.8023 329585.6008 -4428.1895 -4428.8023 PRESSURE: 2051 -4498.37 -81.0115 -75.4107 -81.0115 -4597.38 19.4798 -75.4107 19.4798 -4149.3 GPRESSURE: 2051 -4508.71 -76.4715 -74.9891 -78.3139 -4608.46 16.8223 -75.409 18.3659 -4160.68 ENERGY: 2051 2556.5894 3606.8874 5581.9358 10.0751 -90122.9830 2062.8306 0.0000 0.0000 0.0000 -76304.6646 0.0000 -76304.6646 -76304.6646 0.0000 -4415.0175 -4425.9472 329585.6008 -4415.0175 -4425.9472 PRESSURE: 2052 -4475.08 -80.4567 -82.8385 -80.4567 -4566.42 17.3774 -82.8385 17.3774 -4141.59 GPRESSURE: 2052 -4502.08 -71.0753 -81.2698 -74.259 -4594.13 9.67674 -83.1481 12.3205 -4166.88 ENERGY: 2052 2557.5048 3608.7040 5581.6844 10.5996 -90118.2186 2064.3021 0.0000 0.0000 0.0000 -76295.4236 0.0000 -76295.4236 -76295.4236 0.0000 -4394.3631 -4421.0266 329585.6008 -4394.3631 -4421.0266 LINE MINIMIZER BRACKET: DX 0.000667041 0.00133408 DU -0.0788059 9.24102 DUDX -2501.4 2227.52 11714.5 PRESSURE: 2053 -4505 -81.0947 -73.6423 -81.0947 -4605.85 20.0401 -73.6423 20.0401 -4152.29 GPRESSURE: 2053 -4510.4 -77.7238 -73.4985 -79.247 -4611.99 18.5926 -73.571 19.8673 -4159.46 ENERGY: 2053 2557.6790 3606.8664 5582.0237 9.9963 -90124.1691 2062.5757 0.0000 0.0000 0.0000 -76305.0279 0.0000 -76305.0279 -76305.0279 0.0000 -4421.0474 -4427.2824 329585.6008 -4421.0474 -4427.2824 LINE MINIMIZER BRACKET: DX 0.000350318 0.000316722 DU -0.442106 0.3633 DUDX -2501.4 -18.6785 2227.52 PRESSURE: 2054 -4504.32 -81.084 -73.818 -81.084 -4605.01 19.9836 -73.818 19.9836 -4151.98 GPRESSURE: 2054 -4510.23 -77.5962 -73.6459 -79.1511 -4611.66 18.4143 -73.7535 19.7155 -4159.58 ENERGY: 2054 2557.5475 3606.8615 5582.0144 10.0034 -90124.0597 2062.5996 0.0000 0.0000 0.0000 -76305.0333 0.0000 -76305.0333 -76305.0333 0.0000 -4420.4369 -4427.1581 329585.6008 -4420.4369 -4427.1581 LINE MINIMIZER BRACKET: DX 3.16722e-05 0.00028505 DU -0.00539792 0.368698 DUDX -18.6785 205.948 2227.52 PRESSURE: 2055 -4504.51 -81.0823 -73.7687 -81.0823 -4605.25 20.0032 -73.7687 20.0032 -4152.06 GPRESSURE: 2055 -4510.28 -77.6265 -73.6044 -79.173 -4611.76 18.4672 -73.7024 19.7608 -4159.55 ENERGY: 2055 2557.5830 3606.8627 5582.0169 10.0014 -90124.0913 2062.5930 0.0000 0.0000 0.0000 -76305.0343 0.0000 -76305.0343 -76305.0343 0.0000 -4420.6055 -4427.1938 329585.6008 -4420.6055 -4427.1938 LINE MINIMIZER BRACKET: DX 2.3007e-05 8.66524e-06 DU -0.00631675 0.000918839 DUDX -18.6785 144.482 205.948 PRESSURE: 2056 -4504.59 -81.0809 -73.746 -81.0809 -4605.35 20.0096 -73.746 20.0096 -4152.1 GPRESSURE: 2056 -4510.3 -77.6392 -73.5854 -79.182 -4611.8 18.4886 -73.6787 19.7789 -4159.53 ENERGY: 2056 2557.5993 3606.8633 5582.0181 10.0005 -90124.1030 2062.5900 0.0000 0.0000 0.0000 -76305.0318 0.0000 -76305.0318 -76305.0318 0.0000 -4420.6795 -4427.2073 329585.6008 -4420.6795 -4427.2073 LINE MINIMIZER BRACKET: DX 3.96631e-06 8.66524e-06 DU -0.00250288 0.000918839 DUDX 116.376 144.482 205.948 PRESSURE: 2057 -4504.51 -81.0823 -73.7687 -81.0823 -4605.25 20.0032 -73.7687 20.0032 -4152.06 GPRESSURE: 2057 -4510.28 -77.6265 -73.6044 -79.173 -4611.76 18.4672 -73.7024 19.7608 -4159.55 ENERGY: 2057 2557.5830 3606.8627 5582.0169 10.0014 -90124.0913 2062.5930 0.0000 0.0000 0.0000 -76305.0342 0.0000 -76305.0342 -76305.0342 0.0000 -4420.6055 -4427.1938 329585.6008 -4420.6055 -4427.1938 LINE MINIMIZER REDUCING GRADIENT FROM 6483.21 TO 6.48321 PRESSURE: 2058 -4501.85 -88.892 -67.573 -88.892 -4603.29 21.9819 -67.573 21.9819 -4154.56 GPRESSURE: 2058 -4510.84 -84.5371 -68.1118 -85.7803 -4615.17 20.7666 -68.483 21.1391 -4163.69 ENERGY: 2058 2555.9962 3605.3647 5581.8895 10.0425 -90125.0649 2063.7067 0.0000 0.0000 0.0000 -76308.0651 0.0000 -76308.0651 -76308.0651 0.0000 -4419.9021 -4429.9022 329585.6008 -4419.9021 -4429.9022 PRESSURE: 2059 -4501.05 -96.659 -61.414 -96.659 -4603.12 23.9718 -61.414 23.9718 -4158.8 GPRESSURE: 2059 -4511.78 -91.415 -62.6638 -92.3524 -4618.86 23.1024 -63.3011 22.5555 -4168.16 ENERGY: 2059 2556.4404 3604.4798 5581.8015 10.1321 -90126.1655 2064.9593 0.0000 0.0000 0.0000 -76308.3523 0.0000 -76308.3523 -76308.3523 0.0000 -4420.9880 -4432.9309 329585.6008 -4420.9880 -4432.9309 PRESSURE: 2060 -4504.76 -112.303 -49.154 -112.303 -4607.64 27.7204 -49.154 27.7204 -4171.99 GPRESSURE: 2060 -4514.58 -105.283 -51.8535 -105.6 -4626.52 27.6128 -53.004 25.2292 -4177.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2563.4330 3604.5476 5581.7408 10.4565 -90128.4249 2067.9016 0.0000 0.0000 0.0000 -76300.3454 0.0000 -76300.3454 -76300.3454 0.0000 -4428.1293 -4439.5475 329585.6008 -4428.1293 -4439.5475 LINE MINIMIZER BRACKET: DX 0.000688091 0.00137618 DU -0.287169 8.00686 DUDX -2386.61 1716.71 9957.29 PRESSURE: 2061 -4501.12 -93.5592 -63.9105 -93.5592 -4602.97 23.1845 -63.9105 23.1845 -4156.97 GPRESSURE: 2061 -4511.33 -88.6722 -64.8739 -89.7353 -4617.34 22.1728 -65.4046 21.9943 -4166.41 ENERGY: 2061 2556.0174 3604.7621 5581.8322 10.0903 -90125.7237 2064.4385 0.0000 0.0000 0.0000 -76308.5832 0.0000 -76308.5832 -76308.5832 0.0000 -4420.3553 -4431.6942 329585.6008 -4420.3553 -4431.6942 LINE MINIMIZER BRACKET: DX 0.000411328 0.000276763 DU -0.51811 0.230941 DUDX -2386.61 65.2289 1716.71 PRESSURE: 2062 -4501.11 -93.0761 -64.2882 -93.0761 -4602.95 23.0534 -64.2882 23.0534 -4156.68 GPRESSURE: 2062 -4511.23 -88.2433 -65.209 -89.3236 -4617.09 22.021 -65.7233 21.898 -4166.11 ENERGY: 2062 2555.9826 3604.8125 5581.8373 10.0847 -90125.6262 2064.3631 0.0000 0.0000 0.0000 -76308.5459 0.0000 -76308.5459 -76308.5459 0.0000 -4420.2465 -4431.4750 329585.6008 -4420.2465 -4431.4750 LINE MINIMIZER BRACKET: DX 4.11328e-05 0.000276763 DU -0.0372993 0.230941 DUDX -180.073 65.2289 1716.71 PRESSURE: 2063 -4501.11 -93.5145 -63.9526 -93.5145 -4602.97 23.1774 -63.9526 23.1774 -4156.94 GPRESSURE: 2063 -4511.32 -88.6332 -64.9115 -89.6976 -4617.31 22.1637 -65.4413 21.9908 -4166.38 ENERGY: 2063 2556.0136 3604.7670 5581.8327 10.0897 -90125.7112 2064.4309 0.0000 0.0000 0.0000 -76308.5772 0.0000 -76308.5772 -76308.5772 0.0000 -4420.3410 -4431.6690 329585.6008 -4420.3410 -4431.6690 LINE MINIMIZER BRACKET: DX 4.11328e-06 0.000276763 DU -0.00605601 0.230941 DUDX 40.6774 65.2289 1716.71 PRESSURE: 2064 -4501.12 -93.5592 -63.9105 -93.5592 -4602.97 23.1845 -63.9105 23.1845 -4156.97 GPRESSURE: 2064 -4511.33 -88.6722 -64.8739 -89.7353 -4617.34 22.1728 -65.4046 21.9943 -4166.41 ENERGY: 2064 2556.0174 3604.7621 5581.8322 10.0903 -90125.7237 2064.4385 0.0000 0.0000 0.0000 -76308.5832 0.0000 -76308.5832 -76308.5832 0.0000 -4420.3553 -4431.6942 329585.6008 -4420.3553 -4431.6942 LINE MINIMIZER REDUCING GRADIENT FROM 6715.59 TO 6.71559 PRESSURE: 2065 -4516.69 -91.1065 -66.4242 -91.1065 -4622.67 21.8893 -66.4242 21.8893 -4168.37 GPRESSURE: 2065 -4515.33 -87.5335 -69.0939 -88.5001 -4623.27 23.187 -69.5546 22.0975 -4165.01 ENERGY: 2065 2559.3673 3604.6716 5581.7241 10.0653 -90133.5827 2066.0344 0.0000 0.0000 0.0000 -76311.7200 0.0000 -76311.7200 -76311.7200 0.0000 -4435.9081 -4434.5374 329585.6008 -4435.9081 -4434.5374 PRESSURE: 2066 -4533.87 -88.6749 -69.036 -88.6749 -4643.97 20.5169 -69.036 20.5169 -4181.49 GPRESSURE: 2066 -4519.47 -86.4156 -73.4142 -87.2941 -4629.27 24.1429 -73.7974 22.1294 -4163.93 ENERGY: 2066 2564.6324 3605.2560 5581.6593 10.1240 -90141.4425 2067.7706 0.0000 0.0000 0.0000 -76312.0002 0.0000 -76312.0002 -76312.0002 0.0000 -4453.1114 -4437.5580 329585.6008 -4453.1114 -4437.5580 PRESSURE: 2067 -4573.36 -83.7044 -74.3265 -83.7044 -4691.55 17.5912 -74.3265 17.5912 -4212.95 GPRESSURE: 2067 -4528.4 -84.0926 -82.1213 -84.7778 -4641.62 25.9257 -82.3059 22.0316 -4162.78 ENERGY: 2067 2580.9330 3608.4434 5581.6565 10.4880 -90157.3105 2071.6854 0.0000 0.0000 0.0000 -76304.1042 0.0000 -76304.1042 -76304.1042 0.0000 -4492.6206 -4444.2692 329585.6008 -4492.6206 -4444.2692 LINE MINIMIZER BRACKET: DX 0.000669072 0.00133814 DU -0.280128 7.89598 DUDX -2521.14 1682.75 10128.6 PRESSURE: 2068 -4526.76 -89.6761 -67.9764 -89.6761 -4635.18 21.0979 -67.9764 21.0979 -4175.98 GPRESSURE: 2068 -4517.76 -86.8915 -71.6732 -87.803 -4626.8 23.7877 -72.0859 22.1492 -4164.28 ENERGY: 2068 2562.2941 3604.9411 5581.6801 10.0905 -90138.2511 2067.0583 0.0000 0.0000 0.0000 -76312.1870 0.0000 -76312.1870 -76312.1870 0.0000 -4445.9737 -4436.2769 329585.6008 -4445.9737 -4436.2769 LINE MINIMIZER BRACKET: DX 0.000401188 0.000267884 DU -0.46693 0.186802 DUDX -2521.14 -1.59135 1682.75 LINE MINIMIZER REDUCING GRADIENT FROM 6097.28 TO 6.09728 PRESSURE: 2069 -4532.29 -89.8785 -66.6301 -89.8785 -4639.49 19.035 -66.6301 19.035 -4194.32 GPRESSURE: 2069 -4519.53 -87.152 -69.2377 -88.9228 -4623.15 20.888 -70.3481 20.1404 -4174.26 ENERGY: 2069 2563.3201 3605.0902 5581.5498 10.0917 -90143.6039 2068.3938 0.0000 0.0000 0.0000 -76315.1583 0.0000 -76315.1583 -76315.1583 0.0000 -4455.3671 -4438.9799 329585.6008 -4455.3671 -4438.9799 PRESSURE: 2070 -4539.35 -90.1744 -65.3269 -90.1744 -4645.22 17.0152 -65.3269 17.0152 -4214.28 GPRESSURE: 2070 -4521.51 -87.4874 -66.8416 -90.1081 -4619.56 18.0524 -68.6388 18.193 -4184.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2566.1252 3605.8931 5581.4487 10.1411 -90148.9997 2069.8514 0.0000 0.0000 0.0000 -76315.5403 0.0000 -76315.5403 -76315.5403 0.0000 -4466.2850 -4441.8904 329585.6008 -4466.2850 -4441.8904 PRESSURE: 2071 -4557.83 -90.8571 -62.5978 -90.8571 -4661.15 12.9016 -62.5978 12.9016 -4259.03 GPRESSURE: 2071 -4525.83 -88.1777 -61.9056 -92.4803 -4612.7 12.3532 -65.0703 14.2764 -4206.36 ENERGY: 2071 2577.0819 3609.4616 5581.3343 10.3832 -90159.9160 2073.1506 0.0000 0.0000 0.0000 -76308.5044 0.0000 -76308.5044 -76308.5044 0.0000 -4492.6714 -4448.2962 329585.6008 -4492.6714 -4448.2962 LINE MINIMIZER BRACKET: DX 0.000695945 0.00139189 DU -0.382 7.03587 DUDX -2385.58 1333.54 8806.18 PRESSURE: 2072 -4536.67 -90.0559 -65.8048 -90.0559 -4643.05 17.7325 -65.8048 17.7325 -4207.02 GPRESSURE: 2072 -4520.78 -87.3568 -67.7072 -89.6776 -4620.84 19.0583 -69.2644 18.8833 -4180.89 ENERGY: 2072 2564.9280 3605.5339 5581.4812 10.1181 -90147.0842 2069.3208 0.0000 0.0000 0.0000 -76315.7022 0.0000 -76315.7022 -76315.7022 0.0000 -4462.2445 -4440.8351 329585.6008 -4462.2445 -4440.8351 LINE MINIMIZER BRACKET: DX 0.000449437 0.000246508 DU -0.543894 0.161894 DUDX -2385.58 14.9471 1333.54 PRESSURE: 2073 -4536.18 -90.0348 -65.8987 -90.0348 -4642.67 17.8558 -65.8987 17.8558 -4205.71 GPRESSURE: 2073 -4520.63 -87.3352 -67.8718 -89.5976 -4621.08 19.2333 -69.3853 19.0007 -4180.21 ENERGY: 2073 2564.7338 3605.4773 5581.4875 10.1146 -90146.7290 2069.2258 0.0000 0.0000 0.0000 -76315.6901 0.0000 -76315.6901 -76315.6901 0.0000 -4461.5207 -4440.6388 329585.6008 -4461.5207 -4440.6388 LINE MINIMIZER BRACKET: DX 4.49437e-05 0.000246508 DU -0.0120872 0.161894 DUDX -225.284 14.9471 1333.54 PRESSURE: 2074 -4536.62 -90.0553 -65.8142 -90.0553 -4643.01 17.7441 -65.8142 17.7441 -4206.89 GPRESSURE: 2074 -4520.76 -87.3566 -67.7237 -89.6706 -4620.87 19.075 -69.277 18.8941 -4180.82 ENERGY: 2074 2564.9082 3605.5281 5581.4818 10.1178 -90147.0500 2069.3113 0.0000 0.0000 0.0000 -76315.7027 0.0000 -76315.7027 -76315.7027 0.0000 -4462.1732 -4440.8168 329585.6008 -4462.1732 -4440.8168 LINE MINIMIZER BRACKET: DX 4.04494e-05 4.49437e-06 DU -0.0126415 0.000554296 DUDX -225.284 -9.05869 14.9471 PRESSURE: 2075 -4536.62 -90.0564 -65.8121 -90.0564 -4643.01 17.7444 -65.8121 17.7444 -4206.91 GPRESSURE: 2075 -4520.76 -87.3577 -67.7208 -89.6724 -4620.86 19.0748 -69.2744 18.8943 -4180.83 ENERGY: 2075 2564.9102 3605.5287 5581.4817 10.1178 -90147.0545 2069.3123 0.0000 0.0000 0.0000 -76315.7038 0.0000 -76315.7038 -76315.7038 0.0000 -4462.1818 -4440.8201 329585.6008 -4462.1818 -4440.8201 LINE MINIMIZER BRACKET: DX 4.49437e-07 4.04494e-06 DU -0.00106307 0.00161737 DUDX -9.05869 -6.6759 14.9471 PRESSURE: 2076 -4536.63 -90.0551 -65.8123 -90.0551 -4643.02 17.7467 -65.8123 17.7467 -4206.92 GPRESSURE: 2076 -4520.77 -87.356 -67.7204 -89.672 -4620.86 19.0768 -69.2743 18.897 -4180.84 ENERGY: 2076 2564.9120 3605.5292 5581.4817 10.1178 -90147.0588 2069.3131 0.0000 0.0000 0.0000 -76315.7050 0.0000 -76315.7050 -76315.7050 0.0000 -4462.1896 -4440.8231 329585.6008 -4462.1896 -4440.8231 LINE MINIMIZER BRACKET: DX 4.04494e-07 3.64044e-06 DU -0.00120362 0.00282099 DUDX -6.6759 -4.52512 14.9471 LINE MINIMIZER REDUCING GRADIENT FROM 6253.05 TO 6.25305 PRESSURE: 2077 -4523.13 -91.8394 -65.3605 -91.8394 -4632.94 16.6453 -65.3605 16.6453 -4192.19 GPRESSURE: 2077 -4519.37 -88.3292 -65.4524 -90.6508 -4623.05 18.0179 -67.3137 18.0332 -4178.62 ENERGY: 2077 2562.1071 3603.7075 5581.2441 10.0220 -90146.0743 2070.4039 0.0000 0.0000 0.0000 -76318.5897 0.0000 -76318.5897 -76318.5897 0.0000 -4449.4196 -4440.3480 329585.6008 -4449.4196 -4440.3480 PRESSURE: 2078 -4511.31 -93.7535 -64.8417 -93.7535 -4624.59 15.5029 -64.8417 15.5029 -4179.08 GPRESSURE: 2078 -4518.27 -89.4041 -63.1172 -91.7344 -4625.6 16.9522 -65.289 17.1652 -4176.75 ENERGY: 2078 2561.1487 3602.5213 5581.0348 9.9578 -90145.2402 2071.6170 0.0000 0.0000 0.0000 -76318.9606 0.0000 -76318.9606 -76318.9606 0.0000 -4438.3258 -4440.2045 329585.6008 -4438.3258 -4440.2045 PRESSURE: 2079 -4492.59 -97.7671 -64.1539 -97.7671 -4612.22 12.8526 -64.1539 12.8526 -4157.05 GPRESSURE: 2079 -4516.85 -91.6557 -58.7838 -94.003 -4630.9 14.5625 -61.5504 15.1462 -4173.37 ENERGY: 2079 2564.7893 3602.0520 5580.7011 9.9231 -90143.5713 2074.4276 0.0000 0.0000 0.0000 -76311.6782 0.0000 -76311.6782 -76311.6782 0.0000 -4420.6215 -4440.3698 329585.6008 -4420.6215 -4440.3698 LINE MINIMIZER BRACKET: DX 0.000675984 0.00135197 DU -0.370872 7.28237 DUDX -2391.26 1480.05 9258.37 PRESSURE: 2080 -4515.44 -93.0274 -65.0119 -93.0274 -4627.54 15.9393 -65.0119 15.9393 -4183.71 GPRESSURE: 2080 -4518.65 -88.9856 -63.9519 -91.3116 -4624.72 17.3581 -66.0116 17.5005 -4177.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2561.2842 3602.8804 5581.1079 9.9776 -90145.5716 2071.1600 0.0000 0.0000 0.0000 -76319.1616 0.0000 -76319.1616 -76319.1616 0.0000 -4442.2310 -4440.2707 329585.6008 -4442.2310 -4440.2707 LINE MINIMIZER BRACKET: DX 0.000429398 0.000246585 DU -0.571849 0.200978 DUDX -2391.26 66.4684 1480.05 PRESSURE: 2081 -4516.21 -92.9011 -65.052 -92.9011 -4628.06 16.0033 -65.052 16.0033 -4184.54 GPRESSURE: 2081 -4518.75 -88.9121 -64.1067 -91.2383 -4624.57 17.4173 -66.1463 17.5476 -4177.57 ENERGY: 2081 2561.3329 3602.9516 5581.1210 9.9815 -90145.6369 2071.0821 0.0000 0.0000 0.0000 -76319.1679 0.0000 -76319.1679 -76319.1679 0.0000 -4442.9403 -4440.2945 329585.6008 -4442.9403 -4440.2945 LINE MINIMIZER BRACKET: DX 0.000386459 4.29398e-05 DU -0.578131 0.00628215 DUDX -2391.26 -179.568 66.4684 PRESSURE: 2082 -4516.01 -92.9376 -65.0409 -92.9376 -4627.93 15.9867 -65.0409 15.9867 -4184.32 GPRESSURE: 2082 -4518.73 -88.9339 -64.0642 -91.2596 -4624.62 17.4019 -66.1094 17.5361 -4177.53 ENERGY: 2082 2561.3187 3602.9317 5581.1174 9.9804 -90145.6241 2071.1036 0.0000 0.0000 0.0000 -76319.1723 0.0000 -76319.1723 -76319.1723 0.0000 -4442.7503 -4440.2942 329585.6008 -4442.7503 -4440.2942 LINE MINIMIZER BRACKET: DX 1.18309e-05 3.1109e-05 DU -0.00448184 0.010764 DUDX -179.568 -111.774 66.4684 PRESSURE: 2083 -4515.94 -92.949 -65.038 -92.949 -4627.88 15.9815 -65.038 15.9815 -4184.25 GPRESSURE: 2083 -4518.72 -88.9408 -64.0514 -91.2662 -4624.63 17.3973 -66.0984 17.5325 -4177.53 ENERGY: 2083 2561.3143 3602.9254 5581.1162 9.9800 -90145.6188 2071.1104 0.0000 0.0000 0.0000 -76319.1725 0.0000 -76319.1725 -76319.1725 0.0000 -4442.6881 -4440.2929 329585.6008 -4442.6881 -4440.2929 LINE MINIMIZER BRACKET: DX 3.79785e-06 2.73111e-05 DU -0.000132686 0.0108967 DUDX -111.774 -90.0236 66.4684 PRESSURE: 2084 -4515.89 -92.9608 -65.0339 -92.9608 -4627.84 15.9797 -65.0339 15.9797 -4184.19 GPRESSURE: 2084 -4518.71 -88.9494 -64.0404 -91.2747 -4624.64 17.3958 -66.0883 17.5316 -4177.52 ENERGY: 2084 2561.3111 3602.9208 5581.1154 9.9798 -90145.6134 2071.1154 0.0000 0.0000 0.0000 -76319.1709 0.0000 -76319.1709 -76319.1709 0.0000 -4442.6415 -4440.2899 329585.6008 -4442.6415 -4440.2899 LINE MINIMIZER BRACKET: DX 3.79785e-06 2.73111e-06 DU -0.000132686 0.00157062 DUDX -111.774 -90.0236 -74.3683 PRESSURE: 2085 -4515.94 -92.949 -65.038 -92.949 -4627.88 15.9815 -65.038 15.9815 -4184.25 GPRESSURE: 2085 -4518.72 -88.9408 -64.0515 -91.2662 -4624.63 17.3973 -66.0984 17.5325 -4177.53 ENERGY: 2085 2561.3143 3602.9254 5581.1162 9.9800 -90145.6188 2071.1104 0.0000 0.0000 0.0000 -76319.1725 0.0000 -76319.1725 -76319.1725 0.0000 -4442.6881 -4440.2929 329585.6008 -4442.6881 -4440.2929 LINE MINIMIZER REDUCING GRADIENT FROM 6081.37 TO 6.08137 PRESSURE: 2086 -4507.86 -90.5808 -69.9059 -90.5808 -4614.85 18.4113 -69.9059 18.4113 -4173.37 GPRESSURE: 2086 -4517.93 -87.4074 -69.3346 -87.6579 -4622.72 20.9641 -70.7043 21.0964 -4174.13 ENERGY: 2086 2558.9665 3601.9954 5580.9007 9.8609 -90146.1481 2072.3178 0.0000 0.0000 0.0000 -76322.1067 0.0000 -76322.1067 -76322.1067 0.0000 -4432.0273 -4438.2584 329585.6008 -4432.0273 -4438.2584 PRESSURE: 2087 -4501.36 -88.2131 -74.8947 -88.2131 -4603.34 20.8214 -74.8947 20.8214 -4163.67 GPRESSURE: 2087 -4517.36 -85.8712 -74.7171 -84.0376 -4620.99 24.5429 -75.4048 24.6627 -4170.72 ENERGY: 2087 2558.2811 3601.6459 5580.7309 9.8087 -90146.6607 2073.6443 0.0000 0.0000 0.0000 -76322.5499 0.0000 -76322.5499 -76322.5499 0.0000 -4422.7909 -4436.3557 329585.6008 -4422.7909 -4436.3557 PRESSURE: 2088 -4493.15 -83.4725 -85.0209 -83.4725 -4584.74 25.6241 -85.0209 25.6241 -4148.79 GPRESSURE: 2088 -4516.97 -82.8059 -85.5717 -76.7761 -4617.95 31.7331 -84.9017 31.8297 -4164.79 ENERGY: 2088 2561.9040 3602.6903 5580.5280 9.9057 -90147.9061 2076.6698 0.0000 0.0000 0.0000 -76316.2082 0.0000 -76316.2082 -76316.2082 0.0000 -4408.8916 -4433.2358 329585.6008 -4408.8916 -4433.2358 LINE MINIMIZER BRACKET: DX 0.000680723 0.00136145 DU -0.44317 6.34164 DUDX -2510.2 1068.66 8255.61 PRESSURE: 2089 -4503.21 -88.9713 -73.369 -88.9713 -4606.77 20.0485 -73.369 20.0485 -4166.56 GPRESSURE: 2089 -4517.51 -86.3715 -73.0708 -85.1868 -4621.52 23.4034 -73.9706 23.5272 -4171.78 ENERGY: 2089 2558.3160 3601.6923 5580.7787 9.8178 -90146.5047 2073.2192 0.0000 0.0000 0.0000 -76322.6807 0.0000 -76322.6807 -76322.6807 0.0000 -4425.5102 -4436.9343 329585.6008 -4425.5102 -4436.9343 LINE MINIMIZER BRACKET: DX 0.000469213 0.00021151 DU -0.574031 0.130861 DUDX -2510.2 -44.5018 1068.66 PRESSURE: 2090 -4503.03 -88.911 -73.5282 -88.911 -4606.43 20.1276 -73.5282 20.1276 -4166.26 GPRESSURE: 2090 -4517.51 -86.3361 -73.2406 -85.0885 -4621.48 23.5192 -74.1204 23.6428 -4171.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2558.3052 3601.6851 5580.7737 9.8166 -90146.5271 2073.2612 0.0000 0.0000 0.0000 -76322.6853 0.0000 -76322.6853 -76322.6853 0.0000 -4425.2400 -4436.8838 329585.6008 -4425.2400 -4436.8838 LINE MINIMIZER BRACKET: DX 2.1151e-05 0.000190359 DU -0.00453269 0.135393 DUDX -44.5018 66.6511 1068.66 PRESSURE: 2091 -4503.05 -88.9178 -73.5105 -88.9178 -4606.46 20.1223 -73.5105 20.1223 -4166.29 GPRESSURE: 2091 -4517.51 -86.3401 -73.2213 -85.1 -4621.48 23.5097 -74.1037 23.6334 -4171.67 ENERGY: 2091 2558.3064 3601.6859 5580.7743 9.8167 -90146.5218 2073.2562 0.0000 0.0000 0.0000 -76322.6823 0.0000 -76322.6823 -76322.6823 0.0000 -4425.2690 -4436.8868 329585.6008 -4425.2690 -4436.8868 LINE MINIMIZER BRACKET: DX 2.50884e-06 0.000190359 DU -0.00302936 0.135393 DUDX 53.4815 66.6511 1068.66 PRESSURE: 2092 -4503.03 -88.911 -73.5282 -88.911 -4606.43 20.1276 -73.5282 20.1276 -4166.26 GPRESSURE: 2092 -4517.51 -86.3361 -73.2406 -85.0885 -4621.48 23.5192 -74.1203 23.6429 -4171.67 ENERGY: 2092 2558.3052 3601.6851 5580.7737 9.8166 -90146.5271 2073.2612 0.0000 0.0000 0.0000 -76322.6853 0.0000 -76322.6853 -76322.6853 0.0000 -4425.2400 -4436.8838 329585.6008 -4425.2400 -4436.8838 LINE MINIMIZER REDUCING GRADIENT FROM 6153.77 TO 6.15377 PRESSURE: 2093 -4512.77 -90.8573 -69.0083 -90.8573 -4614.62 17.2602 -69.0083 17.2602 -4173.51 GPRESSURE: 2093 -4517.99 -89.2948 -68.6353 -86.739 -4620.97 20.0809 -69.0495 21.4424 -4170.9 ENERGY: 2093 2560.0537 3603.3891 5580.6566 9.8227 -90153.6233 2074.0762 0.0000 0.0000 0.0000 -76325.6251 0.0000 -76325.6251 -76325.6251 0.0000 -4433.6336 -4436.6202 329585.6008 -4433.6336 -4436.6202 PRESSURE: 2094 -4523.98 -92.8743 -64.5107 -92.8743 -4624.18 14.3865 -64.5107 14.3865 -4182.27 GPRESSURE: 2094 -4518.63 -92.3201 -64.0173 -88.4521 -4620.49 16.6512 -63.978 19.2455 -4170.38 ENERGY: 2094 2563.2871 3605.6857 5580.5738 9.8640 -90160.7440 2075.0150 0.0000 0.0000 0.0000 -76326.3184 0.0000 -76326.3184 -76326.3184 0.0000 -4443.4762 -4436.4985 329585.6008 -4443.4762 -4436.4985 PRESSURE: 2095 -4551.27 -96.8728 -55.6616 -96.8728 -4647.87 8.50991 -55.6616 8.50991 -4204.52 GPRESSURE: 2095 -4520.84 -98.3545 -54.8253 -91.8353 -4620.1 9.71185 -53.8931 14.7549 -4170.26 ENERGY: 2095 2574.2194 3612.0580 5580.5101 10.0537 -90175.3931 2077.2811 0.0000 0.0000 0.0000 -76321.2708 0.0000 -76321.2708 -76321.2708 0.0000 -4467.8878 -4437.0671 329585.6008 -4467.8878 -4437.0671 LINE MINIMIZER BRACKET: DX 0.000658891 0.00131778 DU -0.693307 5.04757 DUDX -2782.59 597.685 7391.75 PRESSURE: 2096 -4521.83 -92.5038 -65.296 -92.5038 -4622.35 14.9329 -65.296 14.9329 -4180.6 GPRESSURE: 2096 -4518.49 -91.768 -64.8296 -88.139 -4620.59 17.2962 -64.8723 19.6696 -4170.48 ENERGY: 2096 2562.5913 3605.2257 5580.5863 9.8539 -90159.4579 2074.8356 0.0000 0.0000 0.0000 -76326.3651 0.0000 -76326.3651 -76326.3651 0.0000 -4441.5925 -4436.5164 329585.6008 -4441.5925 -4436.5164 LINE MINIMIZER BRACKET: DX 0.000539549 0.000119342 DU -0.740038 0.0467307 DUDX -2782.59 -15.4161 597.685 PRESSURE: 2097 -4522.05 -92.5396 -65.2111 -92.5396 -4622.53 14.8786 -65.2111 14.8786 -4180.76 GPRESSURE: 2097 -4518.51 -91.8224 -64.742 -88.1689 -4620.57 17.2324 -64.7757 19.6278 -4170.47 ENERGY: 2097 2562.6587 3605.2708 5580.5850 9.8549 -90159.5871 2074.8534 0.0000 0.0000 0.0000 -76326.3644 0.0000 -76326.3644 -76326.3644 0.0000 -4441.7795 -4436.5150 329585.6008 -4441.7795 -4436.5150 LINE MINIMIZER BRACKET: DX 0.000539549 1.19342e-05 DU -0.740038 0.000740445 DUDX -2782.59 -15.4161 45.8398 PRESSURE: 2098 -4521.85 -92.5078 -65.2896 -92.5078 -4622.37 14.9307 -65.2896 14.9307 -4180.61 GPRESSURE: 2098 -4518.49 -91.774 -64.823 -88.1424 -4620.58 17.293 -64.8647 19.6685 -4170.47 ENERGY: 2098 2562.5980 3605.2302 5580.5861 9.8540 -90159.4699 2074.8374 0.0000 0.0000 0.0000 -76326.3642 0.0000 -76326.3642 -76326.3642 0.0000 -4441.6100 -4436.5151 329585.6008 -4441.6100 -4436.5151 LINE MINIMIZER BRACKET: DX 0.000539549 1.19342e-06 DU -0.740038 0.000978817 DUDX -2782.59 -15.4161 -9.28656 PRESSURE: 2099 -4521.83 -92.5038 -65.296 -92.5038 -4622.35 14.9329 -65.296 14.9329 -4180.6 GPRESSURE: 2099 -4518.49 -91.768 -64.8297 -88.139 -4620.59 17.2962 -64.8723 19.6696 -4170.48 ENERGY: 2099 2562.5913 3605.2257 5580.5863 9.8539 -90159.4579 2074.8356 0.0000 0.0000 0.0000 -76326.3651 0.0000 -76326.3651 -76326.3651 0.0000 -4441.5925 -4436.5164 329585.6008 -4441.5925 -4436.5164 LINE MINIMIZER REDUCING GRADIENT FROM 6767.24 TO 6.76724 PRESSURE: 2100 -4529.66 -92.7555 -71.2361 -92.7555 -4626.13 14.2705 -71.2361 14.2705 -4176.19 GPRESSURE: 2100 -4519.56 -92.9881 -69.2875 -89.8935 -4615.56 14.7547 -70.0177 17.651 -4164.03 TIMING: 2100 CPU: 21.4779, 0.00964046/step Wall: 21.4779, 0.00964046/step, 0.00508802 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 2564.6277 3606.1144 5580.4607 9.8658 -90166.2778 2075.9081 0.0000 0.0000 0.0000 -76329.3011 0.0000 -76329.3011 -76329.3011 0.0000 -4443.9942 -4433.0486 329585.6008 -4443.9942 -4433.0486 PRESSURE: 2101 -4539.07 -92.9899 -77.1405 -92.9899 -4631.63 13.5522 -77.1405 13.5522 -4173.49 GPRESSURE: 2101 -4520.79 -94.2049 -73.679 -91.6393 -4610.84 12.182 -75.1001 15.5979 -4157.96 ENERGY: 2101 2568.6959 3607.5962 5580.3633 9.9055 -90173.1977 2077.1141 0.0000 0.0000 0.0000 -76329.5226 0.0000 -76329.5226 -76329.5226 0.0000 -4448.0637 -4429.8642 329585.6008 -4448.0637 -4429.8642 PRESSURE: 2102 -4562.5 -93.4246 -89.1908 -93.4246 -4646.84 12.1296 -89.1908 12.1296 -4172.53 GPRESSURE: 2102 -4523.65 -96.6129 -82.5942 -95.1219 -4601.34 7.11645 -85.3959 11.5434 -4146.32 ENERGY: 2102 2582.9356 3612.3404 5580.2530 10.0689 -90186.8602 2079.9477 0.0000 0.0000 0.0000 -76321.3146 0.0000 -76321.3146 -76321.3146 0.0000 -4460.6227 -4423.7675 329585.6008 -4460.6227 -4423.7675 LINE MINIMIZER BRACKET: DX 0.000625763 0.00125153 DU -0.221455 8.208 DUDX -2359.87 2055.83 10924.4 PRESSURE: 2103 -4534.8 -92.912 -74.631 -92.912 -4629.01 13.8689 -74.631 13.8689 -4174.43 GPRESSURE: 2103 -4520.18 -93.7105 -71.8204 -90.9169 -4612.75 13.2896 -72.9448 16.4827 -4160.5 ENERGY: 2103 2566.7120 3606.8916 5580.4014 9.8851 -90170.1966 2076.5830 0.0000 0.0000 0.0000 -76329.7235 0.0000 -76329.7235 -76329.7235 0.0000 -4446.0807 -4431.1451 329585.6008 -4446.0807 -4431.1451 LINE MINIMIZER BRACKET: DX 0.000358832 0.000266931 DU -0.422315 0.20086 DUDX -2359.87 171.016 2055.83 PRESSURE: 2104 -4534.27 -92.9007 -74.2773 -92.9007 -4628.71 13.9306 -74.2773 13.9306 -4174.58 GPRESSURE: 2104 -4520.13 -93.6438 -71.5529 -90.8184 -4613.04 13.4574 -72.6389 16.6211 -4160.85 ENERGY: 2104 2566.4735 3606.8051 5580.4069 9.8828 -90169.8088 2076.5135 0.0000 0.0000 0.0000 -76329.7270 0.0000 -76329.7270 -76329.7270 0.0000 -4445.8540 -4431.3384 329585.6008 -4445.8540 -4431.3384 LINE MINIMIZER BRACKET: DX 0.000322949 3.58832e-05 DU -0.425863 0.0035487 DUDX -2359.87 -82.3406 171.016 PRESSURE: 2105 -4534.38 -92.9037 -74.3568 -92.9037 -4628.78 13.9148 -74.3568 13.9148 -4174.53 GPRESSURE: 2105 -4520.14 -93.6591 -71.6133 -90.8416 -4612.97 13.4174 -72.7078 16.5878 -4160.76 ENERGY: 2105 2566.5271 3606.8246 5580.4057 9.8833 -90169.8912 2076.5293 0.0000 0.0000 0.0000 -76329.7213 0.0000 -76329.7213 -76329.7213 0.0000 -4445.8984 -4431.2881 329585.6008 -4445.8984 -4431.2881 LINE MINIMIZER BRACKET: DX 0.000322949 8.15135e-06 DU -0.425863 0.00568527 DUDX -2359.87 -82.3406 -24.734 PRESSURE: 2106 -4534.27 -92.9007 -74.2773 -92.9007 -4628.71 13.9306 -74.2773 13.9306 -4174.58 GPRESSURE: 2106 -4520.13 -93.6438 -71.5529 -90.8184 -4613.04 13.4574 -72.6389 16.6211 -4160.85 ENERGY: 2106 2566.4735 3606.8051 5580.4069 9.8828 -90169.8088 2076.5135 0.0000 0.0000 0.0000 -76329.7270 0.0000 -76329.7270 -76329.7270 0.0000 -4445.8540 -4431.3384 329585.6008 -4445.8540 -4431.3384 LINE MINIMIZER REDUCING GRADIENT FROM 6641.43 TO 6.64143 PRESSURE: 2107 -4529.09 -93.2994 -73.485 -93.2994 -4625.11 19.9895 -73.485 19.9895 -4166.97 GPRESSURE: 2107 -4521.06 -94.615 -70.2847 -92.5894 -4614.78 18.2354 -72.6459 20.432 -4162.12 ENERGY: 2107 2564.1258 3606.3083 5580.3011 9.9043 -90171.3395 2077.9275 0.0000 0.0000 0.0000 -76332.7725 0.0000 -76332.7725 -76332.7725 0.0000 -4440.3915 -4432.6531 329585.6008 -4440.3915 -4432.6531 PRESSURE: 2108 -4525.28 -93.5964 -72.6504 -93.5964 -4622.74 26.0598 -72.6504 26.0598 -4160.75 GPRESSURE: 2108 -4521.99 -95.4898 -68.9542 -94.2779 -4616.39 23.0388 -72.5906 24.2654 -4163.51 ENERGY: 2108 2563.5092 3606.3432 5580.2445 9.9953 -90172.7397 2079.4708 0.0000 0.0000 0.0000 -76333.1766 0.0000 -76333.1766 -76333.1766 0.0000 -4436.2574 -4433.9616 329585.6008 -4436.2574 -4433.9616 PRESSURE: 2109 -4522.46 -94.4984 -71.3669 -94.4984 -4622.47 38.2852 -71.3669 38.2852 -4152.91 GPRESSURE: 2109 -4524.51 -97.5866 -66.5908 -97.9952 -4619.97 32.7783 -72.7989 32.0414 -4167.06 ENERGY: 2109 2567.4732 3608.0073 5580.2784 10.3874 -90175.7121 2082.9684 0.0000 0.0000 0.0000 -76326.5974 0.0000 -76326.5974 -76326.5974 0.0000 -4432.6117 -4437.1797 329585.6008 -4432.6117 -4437.1797 LINE MINIMIZER BRACKET: DX 0.000628275 0.00125655 DU -0.40407 6.57922 DUDX -2730.4 1189.15 9058.8 PRESSURE: 2110 -4526.3 -93.5078 -72.9321 -93.5078 -4623.34 24.0391 -72.9321 24.0391 -4162.55 GPRESSURE: 2110 -4521.62 -95.2099 -69.3987 -93.7364 -4615.85 21.4253 -72.6216 22.9705 -4162.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2563.5195 3606.2736 5580.2575 9.9581 -90172.2536 2078.9555 0.0000 0.0000 0.0000 -76333.2893 0.0000 -76333.2893 -76333.2893 0.0000 -4437.3997 -4433.4855 329585.6008 -4437.3997 -4433.4855 LINE MINIMIZER BRACKET: DX 0.000424401 0.000203874 DU -0.516768 0.112698 DUDX -2730.4 -83.682 1189.15 PRESSURE: 2111 -4526.21 -93.5212 -72.8989 -93.5212 -4623.28 24.2481 -72.8989 24.2481 -4162.37 GPRESSURE: 2111 -4521.67 -95.2425 -69.3501 -93.7946 -4615.91 21.5929 -72.6136 23.1068 -4163.04 ENERGY: 2111 2563.5103 3606.2781 5580.2560 9.9615 -90172.3092 2079.0064 0.0000 0.0000 0.0000 -76333.2969 0.0000 -76333.2969 -76333.2969 0.0000 -4437.2865 -4433.5400 329585.6008 -4437.2865 -4433.5400 LINE MINIMIZER BRACKET: DX 2.03874e-05 0.000183487 DU -0.00762916 0.120327 DUDX -83.682 43.5948 1189.15 PRESSURE: 2112 -4526.21 -93.5199 -72.9028 -93.5199 -4623.28 24.2238 -72.9028 24.2238 -4162.39 GPRESSURE: 2112 -4521.66 -95.2395 -69.3554 -93.7887 -4615.9 21.5727 -72.6148 23.0899 -4163.03 ENERGY: 2112 2563.5111 3606.2776 5580.2561 9.9612 -90172.3015 2079.0013 0.0000 0.0000 0.0000 -76333.2943 0.0000 -76333.2943 -76333.2943 0.0000 -4437.2954 -4433.5321 329585.6008 -4437.2954 -4433.5321 LINE MINIMIZER BRACKET: DX 2.03874e-06 0.000183487 DU -0.00268988 0.120327 DUDX 30.8685 43.5948 1189.15 PRESSURE: 2113 -4526.21 -93.5212 -72.8989 -93.5212 -4623.28 24.2481 -72.8989 24.2481 -4162.37 GPRESSURE: 2113 -4521.67 -95.2425 -69.3501 -93.7946 -4615.91 21.593 -72.6136 23.1068 -4163.04 ENERGY: 2113 2563.5103 3606.2781 5580.2560 9.9615 -90172.3092 2079.0064 0.0000 0.0000 0.0000 -76333.2969 0.0000 -76333.2969 -76333.2969 0.0000 -4437.2865 -4433.5400 329585.6008 -4437.2865 -4433.5400 LINE MINIMIZER REDUCING GRADIENT FROM 5712.56 TO 5.71256 PRESSURE: 2114 -4519.68 -93.5379 -72.0056 -93.5379 -4609.49 22.4974 -72.0056 22.4974 -4158.54 GPRESSURE: 2114 -4520.3 -94.1337 -69.7719 -93.104 -4608.86 20.6082 -73.3499 21.5163 -4166.09 ENERGY: 2114 2560.0963 3606.4296 5580.0905 9.9079 -90172.4471 2079.7821 0.0000 0.0000 0.0000 -76336.1407 0.0000 -76336.1407 -76336.1407 0.0000 -4429.2351 -4431.7502 329585.6008 -4429.2351 -4431.7502 PRESSURE: 2115 -4514.52 -93.6434 -71.1083 -93.6434 -4596.85 20.7395 -71.1083 20.7395 -4155.96 GPRESSURE: 2115 -4519.15 -93.1175 -70.173 -92.5072 -4601.78 19.6194 -74.0668 19.9211 -4169.24 ENERGY: 2115 2557.8831 3607.0074 5579.9676 9.9058 -90172.5963 2080.6682 0.0000 0.0000 0.0000 -76337.1641 0.0000 -76337.1641 -76337.1641 0.0000 -4422.4416 -4430.0551 329585.6008 -4422.4416 -4430.0551 PRESSURE: 2116 -4508.35 -93.7856 -69.3848 -93.7856 -4575.75 17.0388 -69.3848 17.0388 -4154.71 GPRESSURE: 2116 -4517.5 -91.0182 -70.9629 -91.272 -4588.24 17.461 -75.4984 16.5414 -4176 ENERGY: 2116 2557.0593 3609.4405 5579.8505 10.0572 -90173.2108 2082.7922 0.0000 0.0000 0.0000 -76334.0112 0.0000 -76334.0112 -76334.0112 0.0000 -4412.9363 -4427.2495 329585.6008 -4412.9363 -4427.2495 LINE MINIMIZER BRACKET: DX 0.000661937 0.00132387 DU -1.02338 3.15293 DUDX -3016.13 -314.43 5112.29 PRESSURE: 2117 -4513.67 -93.6568 -70.9197 -93.6568 -4594.51 20.3789 -70.9197 20.3789 -4155.58 GPRESSURE: 2117 -4518.95 -92.9055 -70.243 -92.381 -4600.41 19.4132 -74.1968 19.5921 -4169.86 ENERGY: 2117 2557.5846 3607.1741 5579.9482 9.9116 -90172.6444 2080.8591 0.0000 0.0000 0.0000 -76337.1668 0.0000 -76337.1668 -76337.1668 0.0000 -4421.2532 -4429.7443 329585.6008 -4421.2532 -4429.7443 LINE MINIMIZER BRACKET: DX 0.000132387 0.00119149 DU -0.00271198 3.15564 DUDX -314.43 226.737 5112.29 PRESSURE: 2118 -4514.06 -93.661 -71.0103 -93.661 -4595.58 20.5358 -71.0103 20.5358 -4155.74 GPRESSURE: 2118 -4519.05 -93.0134 -70.2152 -92.4489 -4601.04 19.4989 -74.141 19.7343 -4169.57 ENERGY: 2118 2557.7155 3607.0955 5579.9569 9.9087 -90172.6228 2080.7710 0.0000 0.0000 0.0000 -76337.1751 0.0000 -76337.1751 -76337.1751 0.0000 -4421.7925 -4429.8870 329585.6008 -4421.7925 -4429.8870 LINE MINIMIZER BRACKET: DX 7.16786e-05 6.07088e-05 DU -0.0110425 0.0083305 DUDX -314.43 -21.518 226.737 PRESSURE: 2119 -4514.02 -93.6593 -71.0028 -93.6593 -4595.47 20.5218 -71.0028 20.5218 -4155.73 GPRESSURE: 2119 -4519.04 -93.0007 -70.2194 -92.4406 -4600.98 19.4924 -74.148 19.7221 -4169.61 ENERGY: 2119 2557.7020 3607.1032 5579.9560 9.9090 -90172.6280 2080.7798 0.0000 0.0000 0.0000 -76337.1781 0.0000 -76337.1781 -76337.1781 0.0000 -4421.7417 -4429.8761 329585.6008 -4421.7417 -4429.8761 LINE MINIMIZER BRACKET: DX 6.07088e-06 5.46379e-05 DU -0.00291908 0.0112496 DUDX -21.518 3.30921 226.737 LINE MINIMIZER REDUCING GRADIENT FROM 6300.78 TO 6.30078 PRESSURE: 2120 -4523.57 -94.8603 -71.5309 -94.8603 -4604.96 21.707 -71.5309 21.707 -4161.75 GPRESSURE: 2120 -4522.56 -93.0762 -71.6159 -92.6664 -4604.03 20.8433 -75.3264 21.5757 -4168.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2560.2092 3607.7021 5579.6598 9.8089 -90179.7716 2082.2984 0.0000 0.0000 0.0000 -76340.0933 0.0000 -76340.0933 -76340.0933 0.0000 -4430.0947 -4431.5359 329585.6008 -4430.0947 -4431.5359 PRESSURE: 2121 -4534.71 -96.1041 -72.1199 -96.1041 -4615.87 23.0157 -72.1199 23.0157 -4169.27 GPRESSURE: 2121 -4526.44 -93.2038 -73.0308 -92.9481 -4607.21 22.3177 -76.5275 23.5563 -4166.73 ENERGY: 2121 2564.1044 3608.7612 5579.3914 9.7368 -90187.0628 2083.9365 0.0000 0.0000 0.0000 -76341.1325 0.0000 -76341.1325 -76341.1325 0.0000 -4439.9507 -4433.4622 329585.6008 -4439.9507 -4433.4622 PRESSURE: 2122 -4560.66 -98.5349 -73.5004 -98.5349 -4641.93 25.7909 -73.5004 25.7909 -4188.4 GPRESSURE: 2122 -4534.14 -93.4263 -75.9245 -93.5149 -4613.97 25.3906 -78.9952 27.6506 -4164.7 ENERGY: 2122 2576.0666 3612.2568 5578.9383 9.6742 -90201.6826 2087.5983 0.0000 0.0000 0.0000 -76337.1484 0.0000 -76337.1484 -76337.1484 0.0000 -4463.6657 -4437.6047 329585.6008 -4463.6657 -4437.6047 LINE MINIMIZER BRACKET: DX 0.000622868 0.00124574 DU -1.03924 3.98413 DUDX -3148.82 10.398 6363.22 PRESSURE: 2123 -4533.52 -96.0032 -72.0532 -96.0032 -4614.73 22.8814 -72.0532 22.8814 -4168.46 GPRESSURE: 2123 -4526.03 -93.2153 -72.8849 -92.9431 -4606.91 22.1662 -76.401 23.3557 -4166.85 ENERGY: 2123 2563.6524 3608.6346 5579.4170 9.7428 -90186.3320 2083.7672 0.0000 0.0000 0.0000 -76341.1181 0.0000 -76341.1181 -76341.1181 0.0000 -4438.9034 -4433.2626 329585.6008 -4438.9034 -4433.2626 LINE MINIMIZER BRACKET: DX 6.22868e-05 0.00124574 DU -0.014444 3.98413 DUDX -306.003 10.398 6363.22 PRESSURE: 2124 -4534.6 -96.0938 -72.1171 -96.0938 -4615.75 23.0019 -72.1171 23.0019 -4169.19 GPRESSURE: 2124 -4526.4 -93.2052 -73.0199 -92.9481 -4607.18 22.3025 -76.519 23.536 -4166.74 ENERGY: 2124 2564.0586 3608.7484 5579.3939 9.7374 -90186.9889 2083.9195 0.0000 0.0000 0.0000 -76341.1311 0.0000 -76341.1311 -76341.1311 0.0000 -4439.8443 -4433.4416 329585.6008 -4439.8443 -4433.4416 LINE MINIMIZER BRACKET: DX 6.22868e-06 0.00124574 DU -0.00141463 3.98413 DUDX -21.2369 10.398 6363.22 PRESSURE: 2125 -4534.7 -96.1034 -72.1192 -96.1034 -4615.86 23.0144 -72.1192 23.0144 -4169.26 GPRESSURE: 2125 -4526.44 -93.2043 -73.0294 -92.9486 -4607.21 22.316 -76.5263 23.5543 -4166.73 ENERGY: 2125 2564.0998 3608.7599 5579.3916 9.7369 -90187.0561 2083.9348 0.0000 0.0000 0.0000 -76341.1331 0.0000 -76341.1331 -76341.1331 0.0000 -4439.9409 -4433.4610 329585.6008 -4439.9409 -4433.4610 LINE MINIMIZER BRACKET: DX 5.60581e-06 6.22868e-07 DU -0.00195735 0.000542718 DUDX -21.2369 7.23023 10.398 PRESSURE: 2126 -4534.69 -96.1023 -72.1187 -96.1023 -4615.85 23.0132 -72.1187 23.0132 -4169.26 GPRESSURE: 2126 -4526.43 -93.2042 -73.0282 -92.9483 -4607.21 22.3147 -76.5252 23.5525 -4166.74 ENERGY: 2126 2564.0957 3608.7588 5579.3919 9.7369 -90187.0496 2083.9333 0.0000 0.0000 0.0000 -76341.1331 0.0000 -76341.1331 -76341.1331 0.0000 -4439.9314 -4433.4593 329585.6008 -4439.9314 -4433.4593 LINE MINIMIZER BRACKET: DX 5.04523e-06 5.60581e-07 DU -0.00196266 5.31017e-06 DUDX -21.2369 4.38257 7.23023 LINE MINIMIZER REDUCING GRADIENT FROM 7869.76 TO 7.86976 PRESSURE: 2127 -4540.86 -95.8363 -68.8501 -95.8363 -4631.65 25.3197 -68.8501 25.3197 -4183.94 GPRESSURE: 2127 -4528.59 -92.9327 -71.0159 -93.0198 -4617.47 23.9666 -74.6246 25.4967 -4171.36 ENERGY: 2127 2566.5548 3608.9293 5579.0400 9.7093 -90194.0202 2085.6179 0.0000 0.0000 0.0000 -76344.1689 0.0000 -76344.1689 -76344.1689 0.0000 -4452.1496 -4439.1415 329585.6008 -4452.1496 -4439.1415 PRESSURE: 2128 -4548.73 -95.5752 -65.6154 -95.5752 -4649.22 27.7121 -65.6154 27.7121 -4200.37 GPRESSURE: 2128 -4530.91 -92.6361 -69.0052 -93.0792 -4627.91 25.6895 -72.7225 27.5069 -4176.27 ENERGY: 2128 2570.9239 3609.6209 5578.7275 9.7393 -90201.0589 2087.4634 0.0000 0.0000 0.0000 -76344.5839 0.0000 -76344.5839 -76344.5839 0.0000 -4466.1072 -4445.0299 329585.6008 -4466.1072 -4445.0299 PRESSURE: 2129 -4569.92 -95.2647 -59.2123 -95.2647 -4689.7 32.6084 -59.2123 32.6084 -4238.35 GPRESSURE: 2129 -4536.37 -92.1778 -64.9199 -93.3581 -4649.32 29.166 -68.8488 31.5605 -4186.8 ENERGY: 2129 2585.4138 3612.5677 5578.2196 9.9705 -90215.4517 2091.6801 0.0000 0.0000 0.0000 -76337.5999 0.0000 -76337.5999 -76337.5999 0.0000 -4499.3253 -4457.4993 329585.6008 -4499.3253 -4457.4993 LINE MINIMIZER BRACKET: DX 0.000553428 0.00110686 DU -0.415042 6.98396 DUDX -3172.11 1546.44 11067.5 PRESSURE: 2130 -4545.9 -95.6583 -66.7178 -95.6583 -4643.09 26.896 -66.7178 26.896 -4194.66 GPRESSURE: 2130 -4530.12 -92.7356 -69.6978 -93.0578 -4624.36 25.1003 -73.3764 26.8205 -4174.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2569.2392 3609.3298 5578.8283 9.7228 -90198.6838 2086.8234 0.0000 0.0000 0.0000 -76344.7402 0.0000 -76344.7402 -76344.7402 0.0000 -4461.2169 -4443.0275 329585.6008 -4461.2169 -4443.0275 LINE MINIMIZER BRACKET: DX 0.000367082 0.000186346 DU -0.571333 0.156291 DUDX -3172.11 -44.8359 1546.44 PRESSURE: 2131 -4546.16 -95.6495 -66.6033 -95.6495 -4643.68 26.9729 -66.6033 26.9729 -4195.23 GPRESSURE: 2131 -4530.18 -92.7251 -69.6253 -93.06 -4624.7 25.1542 -73.307 26.8837 -4174.77 ENERGY: 2131 2569.3979 3609.3563 5578.8180 9.7242 -90198.9123 2086.8866 0.0000 0.0000 0.0000 -76344.7293 0.0000 -76344.7293 -76344.7293 0.0000 -4461.6870 -4443.2169 329585.6008 -4461.6870 -4443.2169 LINE MINIMIZER BRACKET: DX 0.000367082 1.86346e-05 DU -0.571333 0.0108524 DUDX -3172.11 -44.8359 114.104 PRESSURE: 2132 -4545.93 -95.656 -66.7054 -95.656 -4643.15 26.9014 -66.7054 26.9014 -4194.73 GPRESSURE: 2132 -4530.13 -92.7331 -69.6894 -93.0568 -4624.39 25.1031 -73.3687 26.8241 -4174.63 ENERGY: 2132 2569.2550 3609.3324 5578.8273 9.7229 -90198.7093 2086.8298 0.0000 0.0000 0.0000 -76344.7419 0.0000 -76344.7419 -76344.7419 0.0000 -4461.2669 -4443.0497 329585.6008 -4461.2669 -4443.0497 LINE MINIMIZER BRACKET: DX 1.86346e-06 1.67711e-05 DU -0.00173766 0.01259 DUDX -44.8359 -28.948 114.104 PRESSURE: 2133 -4545.95 -95.6511 -66.6968 -95.6511 -4643.2 26.9085 -66.6968 26.9085 -4194.78 GPRESSURE: 2133 -4530.13 -92.7282 -69.6845 -93.0528 -4624.42 25.108 -73.364 26.8301 -4174.64 ENERGY: 2133 2569.2692 3609.3348 5578.8264 9.7231 -90198.7285 2086.8354 0.0000 0.0000 0.0000 -76344.7397 0.0000 -76344.7397 -76344.7397 0.0000 -4461.3076 -4443.0652 329585.6008 -4461.3076 -4443.0652 LINE MINIMIZER BRACKET: DX 1.86346e-06 1.67711e-06 DU -0.00173766 0.00226636 DUDX -44.8359 -28.948 -14.6307 PRESSURE: 2134 -4545.93 -95.656 -66.7054 -95.656 -4643.15 26.9014 -66.7054 26.9014 -4194.73 GPRESSURE: 2134 -4530.13 -92.7331 -69.6895 -93.0568 -4624.39 25.1031 -73.3687 26.8241 -4174.63 ENERGY: 2134 2569.2550 3609.3324 5578.8273 9.7229 -90198.7093 2086.8298 0.0000 0.0000 0.0000 -76344.7419 0.0000 -76344.7419 -76344.7419 0.0000 -4461.2669 -4443.0497 329585.6008 -4461.2669 -4443.0497 LINE MINIMIZER REDUCING GRADIENT FROM 6825.03 TO 6.82503 PRESSURE: 2135 -4538.47 -95.9155 -67.1326 -95.9155 -4625.79 25.13 -67.1326 25.13 -4182.89 GPRESSURE: 2135 -4530.82 -94.0711 -69.5712 -95.899 -4615.23 23.853 -73.665 25.0569 -4169.02 ENERGY: 2135 2566.2617 3608.1226 5578.6147 9.8323 -90198.2505 2087.7366 0.0000 0.0000 0.0000 -76347.6826 0.0000 -76347.6826 -76347.6826 0.0000 -4449.0508 -4438.3592 329585.6008 -4449.0508 -4438.3592 PRESSURE: 2136 -4532.56 -96.2329 -67.5487 -96.2329 -4610.16 23.4147 -67.5487 23.4147 -4172.6 GPRESSURE: 2136 -4531.7 -95.4589 -69.4072 -98.7983 -4606.38 22.6447 -73.9032 23.3329 -4163.65 ENERGY: 2136 2564.7540 3607.3977 5578.4372 10.0059 -90197.9400 2088.7901 0.0000 0.0000 0.0000 -76348.5551 0.0000 -76348.5551 -76348.5551 0.0000 -4438.4430 -4433.9070 329585.6008 -4438.4430 -4433.9070 PRESSURE: 2137 -4524.93 -96.6797 -68.385 -96.6797 -4583.15 20.1877 -68.385 20.1877 -4156.49 GPRESSURE: 2137 -4533.49 -98.0287 -68.9596 -104.395 -4588.64 20.3452 -74.2584 20.0061 -4153.45 ENERGY: 2137 2566.2001 3607.4032 5578.1848 10.5413 -90197.3483 2091.3733 0.0000 0.0000 0.0000 -76343.6455 0.0000 -76343.6455 -76343.6455 0.0000 -4421.5252 -4425.1956 329585.6008 -4421.5252 -4425.1956 LINE MINIMIZER BRACKET: DX 0.00059198 0.00118396 DU -0.872501 4.90963 DUDX -3215.58 402.902 7682.64 PRESSURE: 2138 -4533.1 -96.1888 -67.4993 -96.1888 -4611.74 23.5989 -67.4993 23.5989 -4173.6 GPRESSURE: 2138 -4531.57 -95.2985 -69.4191 -98.4787 -4607.29 22.7747 -73.8752 23.5198 -4164.18 ENERGY: 2138 2564.8447 3607.4523 5578.4546 9.9842 -90197.9443 2088.6697 0.0000 0.0000 0.0000 -76348.5389 0.0000 -76348.5389 -76348.5389 0.0000 -4439.4791 -4434.3480 329585.6008 -4439.4791 -4434.3480 LINE MINIMIZER BRACKET: DX 6.35427e-05 0.00118396 DU -0.0162643 4.90963 DUDX 13.9486 402.902 7682.64 PRESSURE: 2139 -4532.56 -96.2329 -67.5487 -96.2329 -4610.16 23.4147 -67.5487 23.4147 -4172.6 GPRESSURE: 2139 -4531.7 -95.4589 -69.4072 -98.7984 -4606.38 22.6447 -73.9032 23.3329 -4163.65 ENERGY: 2139 2564.7540 3607.3977 5578.4372 10.0059 -90197.9400 2088.7901 0.0000 0.0000 0.0000 -76348.5552 0.0000 -76348.5552 -76348.5552 0.0000 -4438.4430 -4433.9070 329585.6008 -4438.4430 -4433.9070 LINE MINIMIZER REDUCING GRADIENT FROM 6365.4 TO 6.3654 PRESSURE: 2140 -4524.31 -96.2608 -67.706 -96.2608 -4605.19 21.7416 -67.706 21.7416 -4161 GPRESSURE: 2140 -4529.21 -96.2205 -67.9443 -99.6905 -4607.37 22.2685 -72.071 23.7999 -4159.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2561.6969 3606.4854 5578.3227 10.0809 -90197.9585 2090.0908 0.0000 0.0000 0.0000 -76351.2820 0.0000 -76351.2820 -76351.2820 0.0000 -4430.1658 -4432.1522 329585.6008 -4430.1658 -4432.1522 PRESSURE: 2141 -4517.44 -96.1968 -67.8704 -96.1968 -4601.65 20.0472 -67.8704 20.0472 -4150.83 GPRESSURE: 2141 -4526.75 -96.8989 -66.4567 -100.505 -4608.38 21.8708 -70.2139 24.2341 -4156.3 ENERGY: 2141 2560.0194 3606.0540 5578.2254 10.1726 -90198.0033 2091.5330 0.0000 0.0000 0.0000 -76351.9988 0.0000 -76351.9988 -76351.9988 0.0000 -4423.3052 -4430.4758 329585.6008 -4423.3052 -4430.4758 PRESSURE: 2142 -4508.32 -96.2567 -68.3336 -96.2567 -4599.11 16.7375 -68.3336 16.7375 -4135 GPRESSURE: 2142 -4522.42 -98.4907 -63.513 -102.419 -4610.69 21.1225 -66.5277 25.1207 -4149.87 ENERGY: 2142 2560.8199 3606.6334 5578.0831 10.4048 -90198.4680 2094.8791 0.0000 0.0000 0.0000 -76347.6477 0.0000 -76347.6477 -76347.6477 0.0000 -4414.1438 -4427.6592 329585.6008 -4414.1438 -4427.6592 LINE MINIMIZER BRACKET: DX 0.000586389 0.00117278 DU -0.716882 4.35113 DUDX -3039.39 303.923 7053.25 PRESSURE: 2143 -4518.03 -96.2176 -67.8351 -96.2176 -4601.91 20.2095 -67.8351 20.2095 -4151.81 GPRESSURE: 2143 -4526.97 -96.8439 -66.5878 -100.437 -4608.25 21.9036 -70.3818 24.183 -4156.67 ENERGY: 2143 2560.1250 3606.0755 5578.2344 10.1627 -90197.9903 2091.3822 0.0000 0.0000 0.0000 -76352.0105 0.0000 -76352.0105 -76352.0105 0.0000 -4423.9191 -4430.6307 329585.6008 -4423.9191 -4430.6307 LINE MINIMIZER BRACKET: DX 0.00052775 5.86389e-05 DU -0.728559 0.0116765 DUDX -3039.39 -31.2963 303.923 PRESSURE: 2144 -4517.97 -96.2074 -67.8367 -96.2074 -4601.88 20.1921 -67.8367 20.1921 -4151.71 GPRESSURE: 2144 -4526.94 -96.8415 -66.5732 -100.436 -4608.26 21.899 -70.363 24.187 -4156.64 ENERGY: 2144 2560.1138 3606.0731 5578.2335 10.1637 -90197.9880 2091.3972 0.0000 0.0000 0.0000 -76352.0067 0.0000 -76352.0067 -76352.0067 0.0000 -4423.8530 -4430.6109 329585.6008 -4423.8530 -4430.6109 LINE MINIMIZER BRACKET: DX 0.00052775 5.86389e-06 DU -0.728559 0.00377943 DUDX -3039.39 -31.2963 2.23997 LINE MINIMIZER REDUCING GRADIENT FROM 6781.09 TO 6.78109 PRESSURE: 2145 -4521.96 -94.3188 -68.5347 -94.3188 -4604.71 22.1858 -68.5347 22.1858 -4162.87 GPRESSURE: 2145 -4525.38 -94.2608 -67.1121 -96.9444 -4605.13 23.5108 -70.38 27.0065 -4162.46 ENERGY: 2145 2561.9033 3606.1064 5578.1064 10.0703 -90204.3323 2093.3183 0.0000 0.0000 0.0000 -76354.8275 0.0000 -76354.8275 -76354.8275 0.0000 -4429.8442 -4430.9911 329585.6008 -4429.8442 -4430.9911 PRESSURE: 2146 -4527.35 -92.3943 -69.1601 -92.3943 -4609.11 24.321 -69.1601 24.321 -4175.68 GPRESSURE: 2146 -4523.88 -91.6539 -67.5322 -93.4371 -4602.19 25.2529 -70.2812 29.9561 -4168.7 ENERGY: 2146 2565.2557 3606.6118 5578.0085 10.0299 -90210.7968 2095.3892 0.0000 0.0000 0.0000 -76355.5016 0.0000 -76355.5016 -76355.5016 0.0000 -4437.3806 -4431.5877 329585.6008 -4437.3806 -4431.5877 PRESSURE: 2147 -4542.55 -88.5403 -70.5182 -88.5403 -4622.57 28.7742 -70.5182 28.7742 -4205.62 GPRESSURE: 2147 -4521.21 -86.4631 -68.3631 -86.4555 -4596.75 28.8775 -70.0531 36.0041 -4181.75 ENERGY: 2147 2576.6481 3609.0453 5577.9005 10.1092 -90223.9718 2100.0172 0.0000 0.0000 0.0000 -76350.2515 0.0000 -76350.2515 -76350.2515 0.0000 -4456.9140 -4433.2342 329585.6008 -4456.9140 -4433.2342 LINE MINIMIZER BRACKET: DX 0.000579706 0.00115941 DU -0.674065 5.25007 DUDX -3017.02 759.772 8369.61 PRESSURE: 2148 -4526.19 -92.7572 -69.045 -92.7572 -4608.09 23.8637 -69.045 23.8637 -4173.03 GPRESSURE: 2148 -4524.19 -92.1519 -67.4616 -94.1112 -4602.72 24.8754 -70.3136 29.3357 -4167.45 ENERGY: 2148 2564.4694 3606.4745 5578.0256 10.0337 -90209.5115 2094.9677 0.0000 0.0000 0.0000 -76355.5406 0.0000 -76355.5406 -76355.5406 0.0000 -4435.7710 -4431.4544 329585.6008 -4435.7710 -4431.4544 LINE MINIMIZER BRACKET: DX 0.000465158 0.000114547 DU -0.713049 0.0389838 DUDX -3017.02 12.0877 759.772 PRESSURE: 2149 -4525.69 -92.9249 -68.9712 -92.9249 -4607.69 23.7046 -68.9712 23.7046 -4171.97 GPRESSURE: 2149 -4524.27 -92.3743 -67.4053 -94.4059 -4602.94 24.7498 -70.2997 29.112 -4166.94 ENERGY: 2149 2564.1675 3606.4240 5578.0328 10.0358 -90208.9759 2094.7983 0.0000 0.0000 0.0000 -76355.5175 0.0000 -76355.5175 -76355.5175 0.0000 -4435.1172 -4431.3857 329585.6008 -4435.1172 -4431.3857 LINE MINIMIZER BRACKET: DX 4.65158e-05 0.000114547 DU -0.0231221 0.0389838 DUDX -291.339 12.0877 759.772 PRESSURE: 2150 -4526.14 -92.7697 -69.0334 -92.7697 -4608.05 23.8463 -69.0334 23.8463 -4172.93 GPRESSURE: 2150 -4524.2 -92.1694 -67.4515 -94.1359 -4602.75 24.8613 -70.308 29.3115 -4167.4 TIMING: 2150 CPU: 21.9682, 0.00980716/step Wall: 21.9682, 0.00980716/step, 0.00503979 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150 2564.4388 3606.4693 5578.0263 10.0339 -90209.4594 2094.9507 0.0000 0.0000 0.0000 -76355.5404 0.0000 -76355.5404 -76355.5404 0.0000 -4435.7071 -4431.4493 329585.6008 -4435.7071 -4431.4493 LINE MINIMIZER BRACKET: DX 4.65158e-06 0.000114547 DU -0.000147362 0.0389838 DUDX -18.2476 12.0877 759.772 PRESSURE: 2151 -4526.18 -92.7592 -69.0411 -92.7592 -4608.08 23.8603 -69.0411 23.8603 -4173.02 GPRESSURE: 2151 -4524.19 -92.1546 -67.4579 -94.1148 -4602.72 24.8725 -70.3106 29.3314 -4167.44 ENERGY: 2151 2564.4652 3606.4737 5578.0257 10.0337 -90209.5013 2094.9654 0.0000 0.0000 0.0000 -76355.5376 0.0000 -76355.5376 -76355.5376 0.0000 -4435.7587 -4431.4502 329585.6008 -4435.7587 -4431.4502 LINE MINIMIZER BRACKET: DX 6.42336e-07 0.000114547 DU -0.00294846 0.0389838 DUDX 7.88875 12.0877 759.772 PRESSURE: 2152 -4526.19 -92.7572 -69.045 -92.7572 -4608.09 23.8637 -69.045 23.8637 -4173.03 GPRESSURE: 2152 -4524.19 -92.1519 -67.4616 -94.1112 -4602.72 24.8754 -70.3136 29.3357 -4167.45 ENERGY: 2152 2564.4694 3606.4745 5578.0256 10.0337 -90209.5114 2094.9677 0.0000 0.0000 0.0000 -76355.5406 0.0000 -76355.5406 -76355.5406 0.0000 -4435.7710 -4431.4544 329585.6008 -4435.7710 -4431.4544 LINE MINIMIZER REDUCING GRADIENT FROM 7472.21 TO 7.47221 PRESSURE: 2153 -4532.25 -92.8386 -71.4337 -92.8386 -4615.33 23.9511 -71.4337 23.9511 -4169.84 GPRESSURE: 2153 -4523.92 -91.2682 -68.8941 -93.3548 -4603.87 24.0322 -72.3371 28.6828 -4158.93 ENERGY: 2153 2567.0769 3606.8686 5577.8807 9.9184 -90216.9249 2096.5528 0.0000 0.0000 0.0000 -76358.6275 0.0000 -76358.6275 -76358.6275 0.0000 -4439.1410 -4428.9093 329585.6008 -4439.1410 -4428.9093 PRESSURE: 2154 -4539.93 -92.806 -73.8727 -92.806 -4624.14 23.9886 -73.8727 23.9886 -4168.4 GPRESSURE: 2154 -4523.81 -90.2698 -70.3284 -92.4959 -4605.08 23.1324 -74.3558 27.961 -4150.81 ENERGY: 2154 2571.0403 3607.7110 5577.7724 9.8704 -90224.4844 2098.3054 0.0000 0.0000 0.0000 -76359.7849 0.0000 -76359.7849 -76359.7849 0.0000 -4444.1570 -4426.5672 329585.6008 -4444.1570 -4426.5672 PRESSURE: 2155 -4559.94 -92.696 -79.0363 -92.696 -4646.69 24.1192 -79.0363 24.1192 -4170.19 GPRESSURE: 2155 -4523.83 -88.2317 -73.2734 -90.7457 -4607.91 21.3426 -78.4687 26.5162 -4135.17 ENERGY: 2155 2583.0473 3610.7446 5577.6655 9.9771 -90239.9198 2102.3557 0.0000 0.0000 0.0000 -76356.1297 0.0000 -76356.1297 -76356.1297 0.0000 -4458.9381 -4422.3034 329585.6008 -4458.9381 -4422.3034 LINE MINIMIZER BRACKET: DX 0.00054695 0.0010939 DU -1.15746 3.65526 DUDX -3861.15 -229.373 7115.53 PRESSURE: 2156 -4541.69 -92.7589 -74.3702 -92.7589 -4626.09 24.0325 -74.3702 24.0325 -4168.28 GPRESSURE: 2156 -4523.83 -90.0307 -70.618 -92.2842 -4605.33 22.9877 -74.7598 27.8517 -4149.2 ENERGY: 2156 2571.9958 3607.9334 5577.7551 9.8689 -90226.0127 2098.6769 0.0000 0.0000 0.0000 -76359.7826 0.0000 -76359.7826 -76359.7826 0.0000 -4445.3553 -4426.1221 329585.6008 -4445.3553 -4426.1221 LINE MINIMIZER BRACKET: DX 0.00054695 0.00010939 DU -1.15746 0.00236455 DUDX -3861.15 -229.373 499.689 PRESSURE: 2157 -4540.69 -92.7858 -74.0908 -92.7858 -4625.01 24.0136 -74.0908 24.0136 -4168.33 GPRESSURE: 2157 -4523.78 -90.1608 -70.4517 -92.4014 -4605.18 23.0701 -74.5304 27.9166 -4150.06 ENERGY: 2157 2571.4702 3607.8104 5577.7643 9.8694 -90225.1656 2098.4743 0.0000 0.0000 0.0000 -76359.7771 0.0000 -76359.7771 -76359.7771 0.0000 -4444.6771 -4426.3439 329585.6008 -4444.6771 -4426.3439 LINE MINIMIZER BRACKET: DX 0.00054695 4.99846e-05 DU -1.15746 0.00785938 DUDX -3861.15 -229.373 103.74 PRESSURE: 2158 -4540.15 -92.7901 -73.9391 -92.7901 -4624.39 23.9903 -73.9391 23.9903 -4168.37 GPRESSURE: 2158 -4523.8 -90.2276 -70.3669 -92.458 -4605.11 23.109 -74.4097 27.9422 -4150.59 ENERGY: 2158 2571.1666 3607.7401 5577.7699 9.8701 -90224.6835 2098.3554 0.0000 0.0000 0.0000 -76359.7814 0.0000 -76359.7814 -76359.7814 0.0000 -4444.3065 -4426.4976 329585.6008 -4444.3065 -4426.4976 LINE MINIMIZER BRACKET: DX 0.00054695 1.48278e-05 DU -1.15746 0.0035423 DUDX -3861.15 -229.373 -130.641 PRESSURE: 2159 -4539.93 -92.806 -73.8727 -92.806 -4624.14 23.9886 -73.8727 23.9886 -4168.4 GPRESSURE: 2159 -4523.81 -90.2698 -70.3284 -92.4959 -4605.08 23.1324 -74.3559 27.961 -4150.81 ENERGY: 2159 2571.0403 3607.7110 5577.7724 9.8704 -90224.4844 2098.3054 0.0000 0.0000 0.0000 -76359.7849 0.0000 -76359.7849 -76359.7849 0.0000 -4444.1570 -4426.5672 329585.6008 -4444.1570 -4426.5672 LINE MINIMIZER REDUCING GRADIENT FROM 6339.33 TO 6.33933 PRESSURE: 2160 -4529.23 -90.9654 -74.7835 -90.9654 -4615.27 24.0358 -74.7835 24.0358 -4157.18 GPRESSURE: 2160 -4521.61 -88.804 -70.3378 -91.7987 -4605.47 23.0699 -74.8946 28.1759 -4149.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2567.2993 3607.3036 5577.6047 9.7779 -90224.1436 2099.5191 0.0000 0.0000 0.0000 -76362.6389 0.0000 -76362.6389 -76362.6389 0.0000 -4433.8918 -4425.4306 329585.6008 -4433.8918 -4425.4306 PRESSURE: 2161 -4519.96 -89.167 -75.7412 -89.167 -4607.96 24.071 -75.7412 24.071 -4147.39 GPRESSURE: 2161 -4519.6 -87.39 -70.3628 -91.1624 -4606.1 22.9768 -75.4337 28.351 -4147.9 ENERGY: 2161 2564.8870 3607.3410 5577.4638 9.7101 -90223.9884 2100.8588 0.0000 0.0000 0.0000 -76363.7278 0.0000 -76363.7278 -76363.7278 0.0000 -4425.1038 -4424.5350 329585.6008 -4425.1038 -4424.5350 PRESSURE: 2162 -4505.13 -85.5589 -77.7397 -85.5589 -4597.38 24.2335 -77.7397 24.2335 -4131.61 GPRESSURE: 2162 -4515.56 -84.6193 -70.3505 -89.9597 -4607.39 22.7931 -76.4652 28.6719 -4145.64 ENERGY: 2162 2564.0487 3608.7521 5577.2621 9.6498 -90223.7586 2103.9454 0.0000 0.0000 0.0000 -76360.1006 0.0000 -76360.1006 -76360.1006 0.0000 -4411.3709 -4422.8608 329585.6008 -4411.3709 -4422.8608 LINE MINIMIZER BRACKET: DX 0.000597698 0.0011954 DU -1.08883 3.62716 DUDX -3211.76 -75.7418 6239.25 PRESSURE: 2163 -4518.2 -88.8136 -75.9266 -88.8136 -4606.66 24.0738 -75.9266 24.0738 -4145.58 GPRESSURE: 2163 -4519.14 -87.1181 -70.3557 -91.0474 -4606.23 22.9511 -75.53 28.3781 -4147.65 ENERGY: 2163 2564.5640 3607.4018 5577.4388 9.6996 -90223.9425 2101.1424 0.0000 0.0000 0.0000 -76363.6958 0.0000 -76363.6958 -76363.6958 0.0000 -4423.4792 -4424.3394 329585.6008 -4423.4792 -4424.3394 LINE MINIMIZER BRACKET: DX 0.000597698 0.00011954 DU -1.08883 0.0319157 DUDX -3211.76 -75.7418 552.975 PRESSURE: 2164 -4519.76 -89.1322 -75.7675 -89.1322 -4607.83 24.0704 -75.7675 24.0704 -4147.18 GPRESSURE: 2164 -4519.54 -87.3646 -70.3681 -91.1534 -4606.13 22.9731 -75.4503 28.3533 -4147.87 ENERGY: 2164 2564.8487 3607.3468 5577.4610 9.7089 -90223.9824 2100.8898 0.0000 0.0000 0.0000 -76363.7271 0.0000 -76363.7271 -76363.7271 0.0000 -4424.9206 -4424.5120 329585.6008 -4424.9206 -4424.5120 LINE MINIMIZER BRACKET: DX 0.000597698 1.32088e-05 DU -1.08883 0.000685584 DUDX -3211.76 -75.7418 -6.2791 PRESSURE: 2165 -4519.96 -89.167 -75.7412 -89.167 -4607.96 24.071 -75.7412 24.071 -4147.39 GPRESSURE: 2165 -4519.6 -87.39 -70.3628 -91.1624 -4606.1 22.9768 -75.4337 28.351 -4147.9 ENERGY: 2165 2564.8870 3607.3410 5577.4638 9.7101 -90223.9885 2100.8588 0.0000 0.0000 0.0000 -76363.7278 0.0000 -76363.7278 -76363.7278 0.0000 -4425.1038 -4424.5350 329585.6008 -4425.1038 -4424.5350 LINE MINIMIZER REDUCING GRADIENT FROM 6237.37 TO 6.23737 PRESSURE: 2166 -4513.17 -89.2057 -73.2053 -89.2057 -4597.12 27.2222 -73.2053 27.2222 -4144.15 GPRESSURE: 2166 -4518.37 -87.9812 -67.7729 -91.4233 -4601.13 25.8066 -71.946 31.1012 -4151.96 ENERGY: 2166 2561.8095 3606.8362 5577.2996 9.6355 -90224.6607 2102.5255 0.0000 0.0000 0.0000 -76366.5544 0.0000 -76366.5544 -76366.5544 0.0000 -4418.1462 -4423.8191 329585.6008 -4418.1462 -4423.8191 PRESSURE: 2167 -4507.72 -89.28 -70.7509 -89.28 -4587.53 30.3407 -70.7509 30.3407 -4142.08 GPRESSURE: 2167 -4517.29 -88.6169 -65.2154 -91.7326 -4596.14 28.5844 -68.4982 33.8004 -4156.08 ENERGY: 2167 2559.9811 3606.7292 5577.1669 9.6159 -90225.3435 2104.3146 0.0000 0.0000 0.0000 -76367.5357 0.0000 -76367.5357 -76367.5357 0.0000 -4412.4400 -4423.1709 329585.6008 -4412.4400 -4423.1709 PRESSURE: 2168 -4500.79 -89.4259 -66.1007 -89.4259 -4572.69 36.824 -66.1007 36.824 -4141.63 GPRESSURE: 2168 -4515.6 -89.9249 -60.2114 -92.4005 -4586.68 34.3265 -61.7051 39.3649 -4164.7 ENERGY: 2168 2560.0755 3607.7081 5576.9958 9.7417 -90226.9821 2108.2889 0.0000 0.0000 0.0000 -76364.1720 0.0000 -76364.1720 -76364.1720 0.0000 -4405.0356 -4422.3263 329585.6008 -4405.0356 -4422.3263 LINE MINIMIZER BRACKET: DX 0.000588533 0.00117707 DU -0.981393 3.36377 DUDX -3222.3 -196.536 5897.25 PRESSURE: 2169 -4506.82 -89.2914 -70.2629 -89.2914 -4585.75 31.011 -70.2629 31.011 -4141.78 GPRESSURE: 2169 -4517.14 -88.7433 -64.7001 -91.7901 -4595.13 29.181 -67.8062 34.3837 -4156.89 ENERGY: 2169 2559.7653 3606.7555 5577.1442 9.6186 -90225.4839 2104.6878 0.0000 0.0000 0.0000 -76367.5126 0.0000 -76367.5126 -76367.5126 0.0000 -4411.4513 -4423.0528 329585.6008 -4411.4513 -4423.0528 LINE MINIMIZER BRACKET: DX 0.000588533 0.000117707 DU -0.981393 0.0231941 DUDX -3222.3 -196.536 409.972 PRESSURE: 2170 -4507.49 -89.2829 -70.6326 -89.2829 -4587.05 30.5047 -70.6326 30.5047 -4141.99 GPRESSURE: 2170 -4517.25 -88.6493 -65.091 -91.7471 -4595.86 28.7295 -68.3292 33.9441 -4156.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2559.9225 3606.7343 5577.1611 9.6164 -90225.3666 2104.4073 0.0000 0.0000 0.0000 -76367.5250 0.0000 -76367.5250 -76367.5250 0.0000 -4412.1745 -4423.1284 329585.6008 -4412.1745 -4423.1284 LINE MINIMIZER BRACKET: DX 0.000588533 2.93882e-05 DU -0.981393 0.0107466 DUDX -3222.3 -196.536 -45.1321 PRESSURE: 2171 -4507.72 -89.28 -70.7509 -89.28 -4587.53 30.3407 -70.7509 30.3407 -4142.08 GPRESSURE: 2171 -4517.29 -88.6169 -65.2154 -91.7326 -4596.14 28.5844 -68.4981 33.8004 -4156.08 ENERGY: 2171 2559.9811 3606.7292 5577.1669 9.6159 -90225.3435 2104.3146 0.0000 0.0000 0.0000 -76367.5357 0.0000 -76367.5357 -76367.5357 0.0000 -4412.4400 -4423.1709 329585.6008 -4412.4400 -4423.1709 LINE MINIMIZER REDUCING GRADIENT FROM 7623.71 TO 7.62371 PRESSURE: 2172 -4513.94 -89.5311 -72.7174 -89.5311 -4601.9 29.2732 -72.7174 29.2732 -4145 GPRESSURE: 2172 -4516.07 -89.0453 -67.9424 -91.3304 -4603 26.8485 -71.0382 32.4451 -4152.17 ENERGY: 2172 2562.0393 3607.3910 5577.0289 9.6543 -90232.3961 2105.8081 0.0000 0.0000 0.0000 -76370.4744 0.0000 -76370.4744 -76370.4744 0.0000 -4420.2765 -4423.7442 329585.6008 -4420.2765 -4423.7442 PRESSURE: 2173 -4521.7 -89.6403 -74.7848 -89.6403 -4617.97 28.1864 -74.7848 28.1864 -4149.57 GPRESSURE: 2173 -4514.98 -89.3379 -70.7138 -90.795 -4610.04 25.0529 -73.612 31.0216 -4148.6 ENERGY: 2173 2565.6421 3608.5692 5576.9247 9.7436 -90239.5941 2107.4653 0.0000 0.0000 0.0000 -76371.2491 0.0000 -76371.2491 -76371.2491 0.0000 -4429.7506 -4424.5410 329585.6008 -4429.7506 -4424.5410 PRESSURE: 2174 -4541.95 -90.0083 -79.2528 -90.0083 -4655.16 26.1125 -79.2528 26.1125 -4162.76 GPRESSURE: 2174 -4513.31 -90.0718 -76.3966 -89.8893 -4624.58 21.3964 -78.8706 28.0797 -4141.55 ENERGY: 2174 2577.5003 3612.4740 5576.8166 10.0724 -90254.1822 2111.3082 0.0000 0.0000 0.0000 -76366.0107 0.0000 -76366.0107 -76366.0107 0.0000 -4453.2887 -4426.4789 329585.6008 -4453.2887 -4426.4789 LINE MINIMIZER BRACKET: DX 0.00053257 0.00106514 DU -0.774724 5.23844 DUDX -3478.75 686.405 9092.82 PRESSURE: 2175 -4520.38 -89.6 -74.4614 -89.6 -4615.28 28.3281 -74.4614 28.3281 -4148.73 GPRESSURE: 2175 -4515.17 -89.2663 -70.2812 -90.8574 -4608.9 25.3119 -73.2121 31.2218 -4149.15 ENERGY: 2175 2564.9605 3608.3456 5576.9392 9.7259 -90238.4366 2107.1883 0.0000 0.0000 0.0000 -76371.2772 0.0000 -76371.2772 -76371.2772 0.0000 -4428.1293 -4424.4055 329585.6008 -4428.1293 -4424.4055 LINE MINIMIZER BRACKET: DX 0.000447203 8.53671e-05 DU -0.802777 0.0280522 DUDX -3478.75 17.2421 686.405 PRESSURE: 2176 -4519.71 -89.6069 -74.2828 -89.6069 -4613.89 28.4319 -74.2828 28.4319 -4148.3 GPRESSURE: 2176 -4515.28 -89.2567 -70.0441 -90.9166 -4608.31 25.4763 -72.9932 31.3536 -4149.44 ENERGY: 2176 2564.6193 3608.2338 5576.9471 9.7171 -90237.8365 2107.0449 0.0000 0.0000 0.0000 -76371.2744 0.0000 -76371.2744 -76371.2744 0.0000 -4427.3023 -4424.3425 329585.6008 -4427.3023 -4424.3425 LINE MINIMIZER BRACKET: DX 4.47203e-05 8.53671e-05 DU -0.00281856 0.0280522 DUDX -332.902 17.2421 686.405 PRESSURE: 2177 -4520.31 -89.5975 -74.4417 -89.5975 -4615.12 28.3449 -74.4417 28.3449 -4148.69 GPRESSURE: 2177 -4515.18 -89.2621 -70.2556 -90.8602 -4608.83 25.3358 -73.1879 31.2419 -4149.18 ENERGY: 2177 2564.9233 3608.3334 5576.9400 9.7249 -90238.3707 2107.1728 0.0000 0.0000 0.0000 -76371.2762 0.0000 -76371.2762 -76371.2762 0.0000 -4428.0382 -4424.3968 329585.6008 -4428.0382 -4424.3968 LINE MINIMIZER BRACKET: DX 4.80306e-06 8.53671e-05 DU -0.00101298 0.0280522 DUDX -20.4079 17.2421 686.405 PRESSURE: 2178 -4520.37 -89.5999 -74.4594 -89.5999 -4615.26 28.3288 -74.4594 28.3288 -4148.73 GPRESSURE: 2178 -4515.17 -89.266 -70.2786 -90.8579 -4608.89 25.3132 -73.2097 31.2228 -4149.15 ENERGY: 2178 2564.9567 3608.3444 5576.9392 9.7258 -90238.4299 2107.1868 0.0000 0.0000 0.0000 -76371.2769 0.0000 -76371.2769 -76371.2769 0.0000 -4428.1200 -4424.4045 329585.6008 -4428.1200 -4424.4045 LINE MINIMIZER BRACKET: DX 4.80306e-07 8.53671e-05 DU -0.000244226 0.0280522 DUDX 13.4806 17.2421 686.405 PRESSURE: 2179 -4520.38 -89.6 -74.4614 -89.6 -4615.28 28.3281 -74.4614 28.3281 -4148.73 GPRESSURE: 2179 -4515.17 -89.2663 -70.2812 -90.8574 -4608.9 25.3119 -73.2121 31.2218 -4149.15 ENERGY: 2179 2564.9605 3608.3456 5576.9392 9.7259 -90238.4366 2107.1883 0.0000 0.0000 0.0000 -76371.2772 0.0000 -76371.2772 -76371.2772 0.0000 -4428.1293 -4424.4055 329585.6008 -4428.1293 -4424.4055 LINE MINIMIZER REDUCING GRADIENT FROM 7464.81 TO 7.46481 PRESSURE: 2180 -4528.92 -87.529 -73.3587 -87.529 -4619.5 28.7232 -73.3587 28.7232 -4165.5 GPRESSURE: 2180 -4515.81 -86.8732 -70.6531 -88.2263 -4605.31 24.9982 -74.2842 31.8125 -4153.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2567.8184 3609.3573 5576.7268 9.7686 -90246.8319 2108.8434 0.0000 0.0000 0.0000 -76374.3175 0.0000 -76374.3175 -76374.3175 0.0000 -4437.9720 -4424.8000 329585.6008 -4437.9720 -4424.8000 PRESSURE: 2181 -4538.9 -85.4055 -72.3407 -85.4055 -4625.44 29.0679 -72.3407 29.0679 -4183.8 GPRESSURE: 2181 -4516.45 -84.4396 -71.0572 -85.566 -4601.88 24.5931 -75.3744 32.3081 -4157.6 ENERGY: 2181 2571.9095 3610.7411 5576.5354 9.8285 -90255.3560 2110.6694 0.0000 0.0000 0.0000 -76375.6722 0.0000 -76375.6722 -76375.6722 0.0000 -4449.3763 -4425.3109 329585.6008 -4449.3763 -4425.3109 PRESSURE: 2182 -4563.25 -81.0541 -70.629 -81.0541 -4642.21 29.9293 -70.629 29.9293 -4224.83 GPRESSURE: 2182 -4517.88 -79.5272 -71.9991 -80.2239 -4595.21 23.7995 -77.6511 33.2966 -4166.67 ENERGY: 2182 2583.8123 3614.6249 5576.2153 9.9991 -90272.7276 2114.8709 0.0000 0.0000 0.0000 -76373.2050 0.0000 -76373.2050 -76373.2050 0.0000 -4476.7640 -4426.5883 329585.6008 -4476.7640 -4426.5883 LINE MINIMIZER BRACKET: DX 0.000526666 0.00105333 DU -1.35471 2.46722 DUDX -4213.03 -938.981 5699.49 PRESSURE: 2183 -4542.08 -84.7834 -72.0656 -84.7834 -4627.43 29.2528 -72.0656 29.2528 -4189.29 GPRESSURE: 2183 -4516.71 -83.733 -71.1786 -84.7952 -4600.91 24.5536 -75.686 32.5228 -4158.84 ENERGY: 2183 2573.3078 3611.2055 5576.4845 9.8487 -90257.8255 2111.2246 0.0000 0.0000 0.0000 -76375.7543 0.0000 -76375.7543 -76375.7543 0.0000 -4452.9337 -4425.4861 329585.6008 -4452.9337 -4425.4861 LINE MINIMIZER BRACKET: DX 0.000150712 0.00090262 DU -0.0821455 2.54936 DUDX -938.981 3.14999 5699.49 LINE MINIMIZER REDUCING GRADIENT FROM 8018.62 TO 8.01862 PRESSURE: 2184 -4533.29 -85.2816 -71.561 -85.2816 -4619.91 30.1282 -71.561 30.1282 -4185.85 GPRESSURE: 2184 -4516.64 -84.2996 -70.0773 -85.212 -4602.65 25.8507 -74.358 32.8238 -4161.1 ENERGY: 2184 2570.5978 3610.1052 5576.1670 9.7906 -90258.8549 2113.2845 0.0000 0.0000 0.0000 -76378.9098 0.0000 -76378.9098 -76378.9098 0.0000 -4446.3507 -4426.7956 329585.6008 -4446.3507 -4426.7956 PRESSURE: 2185 -4526.05 -85.8203 -71.0452 -85.8203 -4613.99 31.0787 -71.0452 31.0787 -4183.89 GPRESSURE: 2185 -4516.6 -84.9258 -68.9024 -85.6796 -4604.36 27.1707 -72.9406 33.1355 -4163.41 ENERGY: 2185 2569.1570 3609.3908 5575.8809 9.7773 -90259.9155 2115.5345 0.0000 0.0000 0.0000 -76380.1750 0.0000 -76380.1750 -76380.1750 0.0000 -4441.3073 -4428.1225 329585.6008 -4441.3073 -4428.1225 PRESSURE: 2186 -4516.56 -86.8321 -70.3015 -86.8321 -4607.36 33.1401 -70.3015 33.1401 -4184.67 GPRESSURE: 2186 -4517 -86.1445 -66.6393 -86.6226 -4608 29.7943 -70.1472 33.6976 -4168.51 ENERGY: 2186 2570.0949 3609.1198 5575.4043 9.8853 -90262.4678 2120.6450 0.0000 0.0000 0.0000 -76377.3184 0.0000 -76377.3184 -76377.3184 0.0000 -4436.1977 -4431.1716 329585.6008 -4436.1977 -4431.1716 LINE MINIMIZER BRACKET: DX 0.000504871 0.00100974 DU -1.2652 2.8566 DUDX -4416.59 -792.11 6543.98 PRESSURE: 2187 -4524.75 -85.9468 -70.9506 -85.9468 -4612.92 31.2868 -70.9506 31.2868 -4183.71 GPRESSURE: 2187 -4516.68 -85.0701 -68.6536 -85.7961 -4604.73 27.454 -72.6387 33.1948 -4163.98 ENERGY: 2187 2569.0112 3609.2860 5575.8226 9.7804 -90260.1948 2116.0529 0.0000 0.0000 0.0000 -76380.2417 0.0000 -76380.2417 -76380.2417 0.0000 -4440.4588 -4428.4640 329585.6008 -4440.4588 -4428.4640 LINE MINIMIZER BRACKET: DX 0.000110438 0.000899304 DU -0.066664 2.92327 DUDX -792.11 4.09688 6543.98 LINE MINIMIZER REDUCING GRADIENT FROM 7141.63 TO 7.14163 PRESSURE: 2188 -4506.64 -85.4194 -73.0086 -85.4194 -4598.01 27.5539 -73.0086 27.5539 -4163.28 GPRESSURE: 2188 -4510.9 -84.8571 -70.7467 -85.6014 -4602.18 25.5337 -74.1424 29.3829 -4158.13 ENERGY: 2188 2564.9014 3607.3125 5575.6333 9.7040 -90258.3963 2117.7224 0.0000 0.0000 0.0000 -76383.1227 0.0000 -76383.1227 -76383.1227 0.0000 -4422.6414 -4423.7350 329585.6008 -4422.6414 -4423.7350 PRESSURE: 2189 -4489.97 -84.9065 -75.1979 -84.9065 -4584.65 23.9742 -75.1979 23.9742 -4144.25 GPRESSURE: 2189 -4505.25 -84.6602 -72.9137 -85.4358 -4599.72 23.7301 -75.7008 25.6676 -4152.43 ENERGY: 2189 2562.0083 3605.7663 5575.4760 9.6710 -90256.6743 2119.5490 0.0000 0.0000 0.0000 -76384.2035 0.0000 -76384.2035 -76384.2035 0.0000 -4406.2892 -4419.1288 329585.6008 -4406.2892 -4419.1288 PRESSURE: 2190 -4460.93 -83.9881 -80.0685 -83.9881 -4562.55 16.8645 -80.0685 16.8645 -4110.56 GPRESSURE: 2190 -4494.25 -84.3775 -77.5354 -85.2396 -4595.05 20.0548 -79.0886 18.1127 -4141.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2559.8759 3603.9570 5575.2577 9.7317 -90253.5125 2123.7075 0.0000 0.0000 0.0000 -76380.9827 0.0000 -76380.9827 -76380.9827 0.0000 -4378.0122 -4410.3134 329585.6008 -4378.0122 -4410.3134 LINE MINIMIZER BRACKET: DX 0.000531021 0.00106204 DU -1.08086 3.22083 DUDX -3748.45 -341.667 6531.5 PRESSURE: 2191 -4486.84 -84.7954 -75.6727 -84.7954 -4582.18 23.2814 -75.6727 23.2814 -4140.62 GPRESSURE: 2191 -4504.16 -84.6131 -73.3745 -85.3958 -4599.25 23.3885 -76.0407 24.9402 -4151.32 ENERGY: 2191 2561.5758 3605.5084 5575.4484 9.6695 -90256.3561 2119.9339 0.0000 0.0000 0.0000 -76384.2200 0.0000 -76384.2200 -76384.2200 0.0000 -4403.2138 -4418.2420 329585.6008 -4403.2138 -4418.2420 LINE MINIMIZER BRACKET: DX 0.000106204 0.000955837 DU -0.0164509 3.23728 DUDX -341.667 341.83 6531.5 PRESSURE: 2192 -4487.91 -84.8154 -75.5119 -84.8154 -4583.02 23.5207 -75.5119 23.5207 -4141.87 GPRESSURE: 2192 -4504.53 -84.6092 -73.2182 -85.3909 -4599.4 23.5079 -75.9277 25.1916 -4151.7 ENERGY: 2192 2561.7191 3605.5952 5575.4578 9.6699 -90256.4632 2119.8007 0.0000 0.0000 0.0000 -76384.2205 0.0000 -76384.2205 -76384.2205 0.0000 -4404.2631 -4418.5442 329585.6008 -4404.2631 -4418.5442 LINE MINIMIZER BRACKET: DX 6.96613e-05 3.65428e-05 DU -0.0169419 0.000491008 DUDX -341.667 106.531 341.83 PRESSURE: 2193 -4488.22 -84.8284 -75.4648 -84.8284 -4583.27 23.5894 -75.4648 23.5894 -4142.22 GPRESSURE: 2193 -4504.64 -84.6159 -73.1728 -85.3975 -4599.46 23.5417 -75.8948 25.2634 -4151.81 ENERGY: 2193 2561.7618 3605.6208 5575.4605 9.6700 -90256.4973 2119.7622 0.0000 0.0000 0.0000 -76384.2220 0.0000 -76384.2220 -76384.2220 0.0000 -4404.5724 -4418.6359 329585.6008 -4404.5724 -4418.6359 LINE MINIMIZER BRACKET: DX 5.90517e-05 1.06096e-05 DU -0.0184115 0.00146951 DUDX -341.667 38.2327 106.531 PRESSURE: 2194 -4488.41 -84.8312 -75.4386 -84.8312 -4583.41 23.6417 -75.4386 23.6417 -4142.42 GPRESSURE: 2194 -4504.71 -84.6153 -73.1473 -85.3963 -4599.48 23.5741 -75.8761 25.3174 -4151.87 ENERGY: 2194 2561.7858 3605.6351 5575.4621 9.6701 -90256.5173 2119.7408 0.0000 0.0000 0.0000 -76384.2234 0.0000 -76384.2234 -76384.2234 0.0000 -4404.7460 -4418.6877 329585.6008 -4404.7460 -4418.6877 LINE MINIMIZER BRACKET: DX 5.31466e-05 5.90517e-06 DU -0.0198511 0.00143968 DUDX -341.667 0.251896 38.2327 LINE MINIMIZER REDUCING GRADIENT FROM 7348.29 TO 7.34829 PRESSURE: 2195 -4486.85 -84.7475 -72.2943 -84.7475 -4580.26 22.2061 -72.2943 22.2061 -4149.57 GPRESSURE: 2195 -4499.23 -83.4876 -72.3615 -84.5684 -4592.34 23.2425 -74.7002 23.8821 -4155.28 ENERGY: 2195 2562.4100 3605.6046 5575.3250 9.6727 -90261.8951 2121.7974 0.0000 0.0000 0.0000 -76387.0854 0.0000 -76387.0854 -76387.0854 0.0000 -4405.5610 -4415.6174 329585.6008 -4405.5610 -4415.6174 PRESSURE: 2196 -4486.58 -84.6929 -69.1683 -84.6929 -4578.72 20.93 -69.1683 20.93 -4158.12 GPRESSURE: 2196 -4493.71 -82.3851 -71.5227 -83.756 -4585.31 23.0207 -73.4632 22.5395 -4158.85 ENERGY: 2196 2564.4493 3606.0501 5575.2091 9.6893 -90267.2667 2123.9965 0.0000 0.0000 0.0000 -76387.8724 0.0000 -76387.8724 -76387.8724 0.0000 -4407.8035 -4412.6237 329585.6008 -4407.8035 -4412.6237 PRESSURE: 2197 -4490.42 -84.5444 -63.1673 -84.5444 -4580.11 18.3762 -63.1673 18.3762 -4179.59 GPRESSURE: 2197 -4483.13 -80.1156 -69.8724 -82.1002 -4571.29 22.4167 -70.9712 19.6545 -4166.67 ENERGY: 2197 2572.7816 3608.3694 5575.0411 9.7656 -90278.1307 2128.8551 0.0000 0.0000 0.0000 -76383.3178 0.0000 -76383.3178 -76383.3178 0.0000 -4416.7071 -4407.0274 329585.6008 -4416.7071 -4407.0274 LINE MINIMIZER BRACKET: DX 0.000518462 0.00103692 DU -0.787033 4.5546 DUDX -3485.07 395.737 8232.45 PRESSURE: 2198 -4486.56 -84.6866 -69.466 -84.6866 -4578.8 21.0668 -69.466 21.0668 -4157.15 GPRESSURE: 2198 -4494.3 -82.4874 -71.587 -83.8269 -4586.02 23.0515 -73.57 22.6857 -4158.45 ENERGY: 2198 2564.1728 3605.9820 5575.2201 9.6869 -90266.7085 2123.7623 0.0000 0.0000 0.0000 -76387.8844 0.0000 -76387.8844 -76387.8844 0.0000 -4407.5020 -4412.9249 329585.6008 -4407.5020 -4412.9249 LINE MINIMIZER BRACKET: DX 0.000464857 5.36054e-05 DU -0.798996 0.0119636 DUDX -3485.07 -6.35977 395.737 LINE MINIMIZER REDUCING GRADIENT FROM 7211.77 TO 7.21177 PRESSURE: 2199 -4503.73 -87.7522 -71.4125 -87.7522 -4594.57 19.334 -71.4125 19.334 -4165.08 GPRESSURE: 2199 -4499.15 -83.794 -73.506 -86.1062 -4589.29 20.805 -75.5562 19.7668 -4154.8 ENERGY: 2199 2567.9597 3607.2879 5575.0812 9.7095 -90276.4306 2125.6659 0.0000 0.0000 0.0000 -76390.7264 0.0000 -76390.7264 -76390.7264 0.0000 -4421.1242 -4414.4131 329585.6008 -4421.1242 -4414.4131 PRESSURE: 2200 -4522.32 -90.9347 -73.2962 -90.9347 -4611.98 17.5513 -73.2962 17.5513 -4174.36 GPRESSURE: 2200 -4504.13 -85.2225 -75.3194 -88.5012 -4592.78 18.4784 -77.4273 16.7546 -4151.33 TIMING: 2200 CPU: 22.4592, 0.0098189/step Wall: 22.4592, 0.0098189/step, 0.00490945 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 2572.8517 3609.0431 5574.9713 9.7712 -90286.2297 2127.6929 0.0000 0.0000 0.0000 -76391.8994 0.0000 -76391.8994 -76391.8994 0.0000 -4436.2194 -4416.0791 329585.6008 -4436.2194 -4416.0791 PRESSURE: 2201 -4563.84 -97.4566 -77.2765 -97.4566 -4651.34 14.2446 -77.2765 14.2446 -4197.02 GPRESSURE: 2201 -4514.56 -88.2427 -79.01 -93.4725 -4599.98 13.9845 -81.2011 10.8531 -4144.9 ENERGY: 2201 2585.9741 3613.9003 5574.8380 10.0124 -90305.9950 2132.1442 0.0000 0.0000 0.0000 -76389.1261 0.0000 -76389.1261 -76389.1261 0.0000 -4470.7331 -4419.8158 329585.6008 -4470.7331 -4419.8158 LINE MINIMIZER BRACKET: DX 0.000519582 0.00103916 DU -1.17301 2.7733 DUDX -3962.6 -690.901 5929.99 PRESSURE: 2202 -4526.35 -91.6134 -73.691 -91.6134 -4615.77 17.1862 -73.691 17.1862 -4176.49 GPRESSURE: 2202 -4505.2 -85.5389 -75.694 -89.0192 -4593.52 17.9994 -77.8142 16.1307 -4150.69 ENERGY: 2202 2573.9952 3609.4598 5574.9523 9.7887 -90288.2782 2128.1257 0.0000 0.0000 0.0000 -76391.9565 0.0000 -76391.9565 -76391.9565 0.0000 -4439.5337 -4416.4686 329585.6008 -4439.5337 -4416.4686 LINE MINIMIZER BRACKET: DX 0.000106849 0.000932315 DU -0.0570535 2.83036 DUDX -690.901 -15.3478 5929.99 PRESSURE: 2203 -4529.86 -92.2099 -74.0552 -92.2099 -4619.06 16.9131 -74.0552 16.9131 -4178.34 GPRESSURE: 2203 -4506.09 -85.8234 -76.038 -89.4751 -4594.11 17.6246 -78.166 15.6307 -4150.08 ENERGY: 2203 2575.0314 3609.8388 5574.9367 9.8054 -90290.0203 2128.5078 0.0000 0.0000 0.0000 -76391.9002 0.0000 -76391.9002 -76391.9002 0.0000 -4442.4201 -4416.7579 329585.6008 -4442.4201 -4416.7579 LINE MINIMIZER BRACKET: DX 0.000106849 9.32315e-05 DU -0.0570535 0.0562442 DUDX -690.901 -15.3478 574.954 PRESSURE: 2204 -4526.71 -91.673 -73.7308 -91.673 -4616.1 17.1665 -73.7308 17.1665 -4176.69 GPRESSURE: 2204 -4505.3 -85.5666 -75.7323 -89.0652 -4593.58 17.9698 -77.8522 16.0881 -4150.64 ENERGY: 2204 2574.0972 3609.4970 5574.9507 9.7904 -90288.4615 2128.1637 0.0000 0.0000 0.0000 -76391.9625 0.0000 -76391.9625 -76391.9625 0.0000 -4439.8310 -4416.5078 329585.6008 -4439.8310 -4416.5078 LINE MINIMIZER BRACKET: DX 9.32315e-06 8.39083e-05 DU -0.00603855 0.0622828 DUDX -15.3478 43.6091 574.954 PRESSURE: 2205 -4526.67 -91.6663 -73.7263 -91.6663 -4616.06 17.1676 -73.7263 17.1676 -4176.67 GPRESSURE: 2205 -4505.29 -85.5633 -75.7281 -89.0597 -4593.57 17.9715 -77.8478 16.0913 -4150.64 ENERGY: 2205 2574.0870 3609.4933 5574.9508 9.7902 -90288.4392 2128.1599 0.0000 0.0000 0.0000 -76391.9580 0.0000 -76391.9580 -76391.9580 0.0000 -4439.7965 -4416.4993 329585.6008 -4439.7965 -4416.4993 LINE MINIMIZER BRACKET: DX 9.32315e-07 8.39083e-05 DU -0.00454054 0.0622828 DUDX 37.7187 43.6091 574.954 PRESSURE: 2206 -4526.71 -91.673 -73.7308 -91.673 -4616.1 17.1665 -73.7308 17.1665 -4176.69 GPRESSURE: 2206 -4505.3 -85.5666 -75.7323 -89.0652 -4593.58 17.9699 -77.8522 16.088 -4150.64 ENERGY: 2206 2574.0972 3609.4970 5574.9507 9.7904 -90288.4615 2128.1637 0.0000 0.0000 0.0000 -76391.9625 0.0000 -76391.9625 -76391.9625 0.0000 -4439.8310 -4416.5078 329585.6008 -4439.8310 -4416.5078 LINE MINIMIZER REDUCING GRADIENT FROM 6713.06 TO 6.71306 PRESSURE: 2207 -4521.78 -90.8777 -74.6587 -90.8777 -4608.88 16.6577 -74.6587 16.6577 -4164.4 GPRESSURE: 2207 -4505.03 -84.6547 -74.6227 -88.7263 -4589.09 17.1529 -76.3582 14.6795 -4144.56 ENERGY: 2207 2572.3255 3609.2590 5574.8233 9.7833 -90290.3767 2129.6630 0.0000 0.0000 0.0000 -76394.5226 0.0000 -76394.5226 -76394.5226 0.0000 -4431.6839 -4412.8912 329585.6008 -4431.6839 -4412.8912 PRESSURE: 2208 -4518.28 -90.1566 -75.6221 -90.1566 -4603.15 16.1268 -75.6221 16.1268 -4153.4 GPRESSURE: 2208 -4504.95 -83.7937 -73.5013 -88.4482 -4584.75 16.3044 -74.8452 13.2369 -4138.66 ENERGY: 2208 2571.9386 3609.4272 5574.7198 9.8147 -90292.3421 2131.2590 0.0000 0.0000 0.0000 -76395.1829 0.0000 -76395.1829 -76395.1829 0.0000 -4424.9429 -4409.4543 329585.6008 -4424.9429 -4409.4543 PRESSURE: 2209 -4515.72 -88.7008 -77.7766 -88.7008 -4596.37 14.9472 -77.7766 14.9472 -4135.44 GPRESSURE: 2209 -4505.57 -82.0317 -71.3496 -87.8583 -4576.69 14.4645 -71.8687 10.198 -4127.55 ENERGY: 2209 2575.3230 3610.9817 5574.5837 9.9933 -90296.5739 2134.7579 0.0000 0.0000 0.0000 -76390.9343 0.0000 -76390.9343 -76390.9343 0.0000 -4415.8422 -4403.2684 329585.6008 -4415.8422 -4403.2684 LINE MINIMIZER BRACKET: DX 0.000532011 0.00106402 DU -0.660346 4.24864 DUDX -3137.51 446.34 7649.33 PRESSURE: 2210 -4518.7 -90.2601 -75.4907 -90.2601 -4603.84 16.1978 -75.4907 16.1978 -4154.76 GPRESSURE: 2210 -4504.99 -83.9157 -73.6487 -88.4934 -4585.33 16.417 -75.0448 13.4306 -4139.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2571.9103 3609.3817 5574.7321 9.8083 -90292.0908 2131.0422 0.0000 0.0000 0.0000 -76395.2162 0.0000 -76395.2162 -76395.2162 0.0000 -4425.7672 -4409.9123 329585.6008 -4425.7672 -4409.9123 LINE MINIMIZER BRACKET: DX 0.000461656 7.03551e-05 DU -0.69366 0.0333137 DUDX -3137.51 -28.1186 446.34 PRESSURE: 2211 -4518.66 -90.2488 -75.5043 -90.2488 -4603.78 16.1907 -75.5043 16.1907 -4154.62 GPRESSURE: 2211 -4504.99 -83.9025 -73.6344 -88.488 -4585.28 16.4057 -75.0252 13.4117 -4139.34 ENERGY: 2211 2571.9121 3609.3859 5574.7308 9.8089 -90292.1166 2131.0638 0.0000 0.0000 0.0000 -76395.2151 0.0000 -76395.2151 -76395.2151 0.0000 -4425.6845 -4409.8672 329585.6008 -4425.6845 -4409.8672 LINE MINIMIZER BRACKET: DX 0.000461656 7.03551e-06 DU -0.69366 0.0011384 DUDX -3137.51 -28.1186 19.3316 PRESSURE: 2212 -4518.7 -90.2587 -75.4922 -90.2587 -4603.84 16.1973 -75.4922 16.1973 -4154.74 GPRESSURE: 2212 -4504.99 -83.914 -73.6474 -88.4926 -4585.33 16.4161 -75.043 13.4289 -4139.4 ENERGY: 2212 2571.9105 3609.3821 5574.7320 9.8084 -90292.0931 2131.0444 0.0000 0.0000 0.0000 -76395.2158 0.0000 -76395.2158 -76395.2158 0.0000 -4425.7586 -4409.9074 329585.6008 -4425.7586 -4409.9074 LINE MINIMIZER BRACKET: DX 0.000461656 7.03551e-07 DU -0.69366 0.000422173 DUDX -3137.51 -28.1186 -23.3706 PRESSURE: 2213 -4518.7 -90.2601 -75.4907 -90.2601 -4603.84 16.1978 -75.4907 16.1978 -4154.76 GPRESSURE: 2213 -4504.99 -83.9157 -73.6487 -88.4935 -4585.33 16.417 -75.0448 13.4306 -4139.41 ENERGY: 2213 2571.9103 3609.3817 5574.7321 9.8083 -90292.0908 2131.0422 0.0000 0.0000 0.0000 -76395.2162 0.0000 -76395.2162 -76395.2162 0.0000 -4425.7672 -4409.9123 329585.6008 -4425.7672 -4409.9123 LINE MINIMIZER REDUCING GRADIENT FROM 6419.23 TO 6.41923 PRESSURE: 2214 -4498.38 -88.3409 -75.4726 -88.3409 -4591.9 16.1363 -75.4726 16.1363 -4142.78 GPRESSURE: 2214 -4498.12 -82.4802 -73.9247 -86.5136 -4585.08 16.3364 -74.8509 13.0801 -4140.25 ENERGY: 2214 2566.7066 3608.4627 5574.6072 9.7499 -90290.0527 2132.5420 0.0000 0.0000 0.0000 -76397.9842 0.0000 -76397.9842 -76397.9842 0.0000 -4411.0193 -4407.8176 329585.6008 -4411.0193 -4407.8176 PRESSURE: 2215 -4479.47 -86.4176 -75.5755 -86.4176 -4581.33 16.101 -75.5755 16.101 -4131.78 GPRESSURE: 2215 -4491.55 -81.0323 -74.2591 -84.5202 -4584.96 16.2656 -74.7106 12.7331 -4141.05 ENERGY: 2215 2562.6381 3607.8282 5574.4962 9.7113 -90288.0309 2134.1264 0.0000 0.0000 0.0000 -76399.2307 0.0000 -76399.2307 -76399.2307 0.0000 -4397.5273 -4405.8548 329585.6008 -4397.5273 -4405.8548 PRESSURE: 2216 -4445.3 -82.5901 -76.143 -82.5901 -4564.13 16.0392 -76.143 16.0392 -4113.6 GPRESSURE: 2216 -4478.67 -78.1355 -75.1048 -80.5201 -4584.9 16.0747 -74.5993 11.9935 -4143.45 ENERGY: 2216 2557.9071 3607.4130 5574.3163 9.6940 -90284.0704 2137.5605 0.0000 0.0000 0.0000 -76397.1795 0.0000 -76397.1795 -76397.1795 0.0000 -4374.3414 -4402.3366 329585.6008 -4374.3414 -4402.3366 LINE MINIMIZER BRACKET: DX 0.000541434 0.00108287 DU -1.24649 2.05121 DUDX -3659.91 -895.506 4658.52 PRESSURE: 2217 -4473.68 -85.7996 -75.623 -85.7996 -4578.23 16.0644 -75.623 16.0644 -4128.6 GPRESSURE: 2217 -4489.48 -80.5669 -74.3675 -83.8767 -4584.95 16.2143 -74.6694 12.59 -4141.45 ENERGY: 2217 2561.5727 3607.6848 5574.4636 9.7032 -90287.4204 2134.6533 0.0000 0.0000 0.0000 -76399.3429 0.0000 -76399.3429 -76399.3429 0.0000 -4393.5034 -4405.2924 329585.6008 -4393.5034 -4405.2924 LINE MINIMIZER BRACKET: DX 0.0001738 0.000909068 DU -0.112136 2.16334 DUDX -895.506 -6.88683 4658.52 PRESSURE: 2218 -4470.65 -85.4652 -75.6634 -85.4652 -4576.66 16.0592 -75.6634 16.0592 -4126.94 GPRESSURE: 2218 -4488.35 -80.3111 -74.4404 -83.5295 -4584.94 16.2011 -74.6622 12.528 -4141.62 ENERGY: 2218 2561.0620 3607.6215 5574.4470 9.6997 -90287.0731 2134.9326 0.0000 0.0000 0.0000 -76399.3102 0.0000 -76399.3102 -76399.3102 0.0000 -4391.4164 -4404.9695 329585.6008 -4391.4164 -4404.9695 LINE MINIMIZER BRACKET: DX 0.0001738 9.09068e-05 DU -0.112136 0.032647 DUDX -895.506 -6.88683 458.369 PRESSURE: 2219 -4473.38 -85.7644 -75.6311 -85.7644 -4578.08 16.0685 -75.6311 16.0685 -4128.43 GPRESSURE: 2219 -4489.37 -80.5392 -74.3784 -83.8397 -4584.96 16.2179 -74.6732 12.5879 -4141.46 ENERGY: 2219 2561.5201 3607.6781 5574.4619 9.7028 -90287.3885 2134.6811 0.0000 0.0000 0.0000 -76399.3443 0.0000 -76399.3443 -76399.3443 0.0000 -4393.2964 -4405.2635 329585.6008 -4393.2964 -4405.2635 LINE MINIMIZER BRACKET: DX 9.09068e-06 8.18161e-05 DU -0.0014892 0.0341362 DUDX -6.88683 39.636 458.369 PRESSURE: 2220 -4473.41 -85.7686 -75.6309 -85.7686 -4578.1 16.0681 -75.6309 16.0681 -4128.44 GPRESSURE: 2220 -4489.38 -80.5427 -74.378 -83.8438 -4584.96 16.2176 -74.6734 12.588 -4141.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2561.5254 3607.6788 5574.4621 9.7028 -90287.3915 2134.6784 0.0000 0.0000 0.0000 -76399.3441 0.0000 -76399.3441 -76399.3441 0.0000 -4393.3170 -4405.2664 329585.6008 -4393.3170 -4405.2664 LINE MINIMIZER BRACKET: DX 9.09068e-07 8.18161e-05 DU -0.000240443 0.0341362 DUDX 34.9853 39.636 458.369 PRESSURE: 2221 -4473.38 -85.7644 -75.6311 -85.7644 -4578.08 16.0685 -75.6311 16.0685 -4128.43 GPRESSURE: 2221 -4489.37 -80.5392 -74.3784 -83.8397 -4584.96 16.2179 -74.6732 12.5879 -4141.46 ENERGY: 2221 2561.5201 3607.6781 5574.4619 9.7028 -90287.3885 2134.6811 0.0000 0.0000 0.0000 -76399.3444 0.0000 -76399.3444 -76399.3444 0.0000 -4393.2964 -4405.2635 329585.6008 -4393.2964 -4405.2635 LINE MINIMIZER REDUCING GRADIENT FROM 11351.2 TO 11.3512 PRESSURE: 2222 -4474.97 -85.9859 -76.212 -85.9859 -4574.91 14.2555 -76.212 14.2555 -4124.27 GPRESSURE: 2222 -4490.35 -79.7179 -76.0857 -83.5556 -4581.73 14.2962 -76.149 10.6244 -4137.97 ENERGY: 2222 2561.0663 3607.8200 5574.2761 9.6280 -90293.5527 2136.9299 0.0000 0.0000 0.0000 -76403.8324 0.0000 -76403.8324 -76403.8324 0.0000 -4391.3815 -4403.3491 329585.6008 -4391.3815 -4403.3491 PRESSURE: 2223 -4478.69 -86.3892 -76.8408 -86.3892 -4574.08 12.4354 -76.8408 12.4354 -4122.21 GPRESSURE: 2223 -4491.49 -79.101 -77.7406 -83.4554 -4578.65 12.3498 -77.5608 8.62402 -4134.76 ENERGY: 2223 2561.9242 3608.3285 5574.1180 9.5888 -90299.8068 2139.3260 0.0000 0.0000 0.0000 -76406.5213 0.0000 -76406.5213 -76406.5213 0.0000 -4391.6579 -4401.6319 329585.6008 -4391.6579 -4401.6319 PRESSURE: 2224 -4492.6 -87.1336 -78.5282 -87.1336 -4579.5 8.78561 -78.5282 8.78561 -4124.1 GPRESSURE: 2224 -4494.38 -77.8646 -81.1637 -83.1986 -4572.9 8.38996 -80.4735 4.54704 -4128.91 ENERGY: 2224 2567.6085 3610.4441 5573.8844 9.6151 -90312.5589 2144.5907 0.0000 0.0000 0.0000 -76406.4161 0.0000 -76406.4161 -76406.4161 0.0000 -4398.7316 -4398.7310 329585.6008 -4398.7316 -4398.7310 LINE MINIMIZER BRACKET: DX 0.000476992 0.000953984 DU -2.68886 0.105165 DUDX -7571.25 -3765.39 3962.03 PRESSURE: 2225 -4484.46 -86.7241 -77.5802 -86.7241 -4575.57 10.679 -77.5802 10.679 -4122.18 GPRESSURE: 2225 -4492.88 -78.4545 -79.3766 -83.2973 -4575.82 10.4471 -78.9568 6.67234 -4131.88 ENERGY: 2225 2564.0208 3609.1733 5573.9908 9.5844 -90306.0097 2141.8022 0.0000 0.0000 0.0000 -76407.4382 0.0000 -76407.4382 -76407.4382 0.0000 -4394.0673 -4400.1945 329585.6008 -4394.0673 -4400.1945 LINE MINIMIZER BRACKET: DX 0.000463424 0.000490559 DU -0.916937 1.0221 DUDX -3765.39 -34.3477 3962.03 PRESSURE: 2226 -4485.18 -86.7877 -77.6682 -86.7877 -4575.83 10.4993 -77.6682 10.4993 -4122.28 GPRESSURE: 2226 -4493.04 -78.4182 -79.5571 -83.3111 -4575.5 10.2505 -79.1062 6.47333 -4131.59 ENERGY: 2226 2564.3161 3609.2830 5573.9788 9.5858 -90306.6631 2142.0731 0.0000 0.0000 0.0000 -76407.4263 0.0000 -76407.4263 -76407.4263 0.0000 -4394.4333 -4400.0433 329585.6008 -4394.4333 -4400.0433 LINE MINIMIZER BRACKET: DX 0.000463424 4.90559e-05 DU -0.916937 0.011867 DUDX -3765.39 -34.3477 362.971 PRESSURE: 2227 -4484.52 -86.7278 -77.5837 -86.7278 -4575.59 10.6605 -77.5837 10.6605 -4122.18 GPRESSURE: 2227 -4492.88 -78.4476 -79.3898 -83.2965 -4575.78 10.4267 -78.9666 6.65181 -4131.85 ENERGY: 2227 2564.0497 3609.1841 5573.9896 9.5845 -90306.0696 2141.8292 0.0000 0.0000 0.0000 -76407.4325 0.0000 -76407.4325 -76407.4325 0.0000 -4394.0966 -4400.1728 329585.6008 -4394.0966 -4400.1728 LINE MINIMIZER BRACKET: DX 0.000463424 4.90559e-06 DU -0.916937 0.00566701 DUDX -3765.39 -34.3477 5.40301 LINE MINIMIZER REDUCING GRADIENT FROM 10912.6 TO 10.9126 PRESSURE: 2228 -4498.35 -88.8098 -77.1632 -88.8098 -4594.18 11.448 -77.1632 11.448 -4143.12 GPRESSURE: 2228 -4490.78 -80.9407 -78.351 -85.7941 -4581.97 13.4069 -76.587 8.54871 -4138.65 ENERGY: 2228 2569.0188 3610.1338 5573.6647 9.6107 -90318.4306 2144.5062 0.0000 0.0000 0.0000 -76411.4963 0.0000 -76411.4963 -76411.4963 0.0000 -4411.8823 -4403.7985 329585.6008 -4411.8823 -4403.7985 PRESSURE: 2229 -4514.24 -90.9143 -76.79 -90.9143 -4615.03 12.2945 -76.79 12.2945 -4166.25 GPRESSURE: 2229 -4488.8 -83.4693 -77.2738 -88.3159 -4588.29 16.4148 -74.1508 10.4734 -4145.85 ENERGY: 2229 2575.8272 3611.5464 5573.3720 9.6640 -90330.8652 2147.3454 0.0000 0.0000 0.0000 -76413.1102 0.0000 -76413.1102 -76413.1102 0.0000 -4431.8406 -4407.6478 329585.6008 -4431.8406 -4407.6478 PRESSURE: 2230 -4553.03 -95.2524 -76.2787 -95.2524 -4663.7 14.0842 -76.2787 14.0842 -4218.68 GPRESSURE: 2230 -4486.07 -88.7152 -75.1217 -93.4995 -4601.47 22.4465 -69.2248 14.331 -4161.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2594.9790 3615.7650 5572.8839 9.8517 -90356.1405 2153.5472 0.0000 0.0000 0.0000 -76409.1137 0.0000 -76409.1137 -76409.1137 0.0000 -4478.4675 -4416.2030 329585.6008 -4478.4675 -4416.2030 LINE MINIMIZER BRACKET: DX 0.000487478 0.000974956 DU -1.61385 3.99646 DUDX -5914.35 -890.759 9269.99 PRESSURE: 2231 -4517.7 -91.3378 -76.7188 -91.3378 -4619.51 12.4566 -76.7188 12.4566 -4171.07 GPRESSURE: 2231 -4488.45 -83.9786 -77.053 -88.8231 -4589.61 17.0062 -73.6575 10.844 -4147.28 ENERGY: 2231 2577.4099 3611.8845 5573.3174 9.6779 -90333.3639 2147.9335 0.0000 0.0000 0.0000 -76413.1407 0.0000 -76413.1407 -76413.1407 0.0000 -4436.0959 -4408.4472 329585.6008 -4436.0959 -4408.4472 LINE MINIMIZER BRACKET: DX 9.74956e-05 0.00087746 DU -0.0305041 4.02697 DUDX -890.759 117.912 9269.99 PRESSURE: 2232 -4517.25 -91.2764 -76.7252 -91.2764 -4618.9 12.442 -76.7252 12.442 -4170.4 GPRESSURE: 2232 -4488.52 -83.907 -77.0814 -88.7502 -4589.43 16.9334 -73.7216 10.8008 -4147.08 ENERGY: 2232 2577.1889 3611.8371 5573.3248 9.6760 -90333.0273 2147.8526 0.0000 0.0000 0.0000 -76413.1479 0.0000 -76413.1479 -76413.1479 0.0000 -4435.5149 -4408.3437 329585.6008 -4435.5149 -4408.3437 LINE MINIMIZER BRACKET: DX 8.41527e-05 1.33428e-05 DU -0.0377095 0.00720538 DUDX -890.759 -20.1328 117.912 PRESSURE: 2233 -4517.29 -91.2822 -76.7231 -91.2822 -4618.96 12.4451 -76.7231 12.4451 -4170.47 GPRESSURE: 2233 -4488.52 -83.9141 -77.0772 -88.7573 -4589.45 16.9422 -73.7137 10.8069 -4147.1 ENERGY: 2233 2577.2110 3611.8419 5573.3240 9.6762 -90333.0639 2147.8607 0.0000 0.0000 0.0000 -76413.1502 0.0000 -76413.1502 -76413.1502 0.0000 -4435.5764 -4408.3574 329585.6008 -4435.5764 -4408.3574 LINE MINIMIZER BRACKET: DX 1.33428e-06 1.20086e-05 DU -0.00233378 0.00953916 DUDX -20.1328 -6.29084 117.912 LINE MINIMIZER REDUCING GRADIENT FROM 9045.27 TO 9.04527 PRESSURE: 2234 -4512.28 -86.6814 -78.3608 -86.6814 -4607.19 11.9523 -78.3608 11.9523 -4163.99 GPRESSURE: 2234 -4487.67 -82.1565 -78.0239 -85.9326 -4583.49 17.2243 -74.4871 10.4079 -4143.57 ENERGY: 2234 2575.3881 3611.2754 5573.0273 9.6643 -90335.5486 2149.4994 0.0000 0.0000 0.0000 -76416.6941 0.0000 -76416.6941 -76416.6941 0.0000 -4427.8183 -4404.9098 329585.6008 -4427.8183 -4404.9098 PRESSURE: 2235 -4509.22 -82.0178 -79.9699 -82.0178 -4597.28 11.4824 -79.9699 11.4824 -4159.36 GPRESSURE: 2235 -4487.17 -80.3225 -78.8608 -83.0276 -4577.68 17.5197 -75.1364 10.0237 -4140.42 ENERGY: 2235 2575.4623 3611.1852 5572.7634 9.7052 -90338.1408 2151.2828 0.0000 0.0000 0.0000 -76417.7418 0.0000 -76417.7418 -76417.7418 0.0000 -4421.9517 -4401.7558 329585.6008 -4421.9517 -4401.7558 PRESSURE: 2236 -4508.36 -73.0995 -83.3673 -73.0995 -4583.37 10.4794 -83.3673 10.4794 -4154.94 GPRESSURE: 2236 -4486.64 -77.0674 -80.4308 -77.5942 -4566.8 18.0167 -76.3028 9.14032 -4134.6 ENERGY: 2236 2581.2970 3612.4357 5572.3321 9.9449 -90343.3827 2155.3141 0.0000 0.0000 0.0000 -76412.0587 0.0000 -76412.0587 -76412.0587 0.0000 -4415.5590 -4396.0119 329585.6008 -4415.5590 -4396.0119 LINE MINIMIZER BRACKET: DX 0.00053087 0.00106174 DU -1.04773 5.68313 DUDX -4270.67 513.301 10133.3 PRESSURE: 2237 -4509.45 -82.4861 -79.8033 -82.4861 -4598.18 11.5293 -79.8033 11.5293 -4159.78 GPRESSURE: 2237 -4487.21 -80.4993 -78.7789 -83.3164 -4578.23 17.488 -75.0727 10.0638 -4140.76 ENERGY: 2237 2575.3669 3611.1724 5572.7891 9.6986 -90337.8698 2151.0919 0.0000 0.0000 0.0000 -76417.7508 0.0000 -76417.7508 -76417.7508 0.0000 -4422.4715 -4402.0690 329585.6008 -4422.4715 -4402.0690 LINE MINIMIZER BRACKET: DX 0.000476084 5.47859e-05 DU -1.05671 0.00897866 DUDX -4270.67 18.8932 513.301 PRESSURE: 2238 -4509.69 -82.891 -79.6617 -82.891 -4598.98 11.5835 -79.6617 11.5835 -4160.17 GPRESSURE: 2238 -4487.27 -80.6514 -78.7101 -83.5631 -4578.72 17.4744 -75.0203 10.1118 -4141.06 ENERGY: 2238 2575.3004 3611.1655 5572.8118 9.6933 -90337.6395 2150.9272 0.0000 0.0000 0.0000 -76417.7413 0.0000 -76417.7413 -76417.7413 0.0000 -4422.9445 -4402.3496 329585.6008 -4422.9445 -4402.3496 LINE MINIMIZER BRACKET: DX 4.76084e-05 5.47859e-05 DU -0.00953366 0.00897866 DUDX -410.609 18.8932 513.301 PRESSURE: 2239 -4509.47 -82.5342 -79.7876 -82.5342 -4598.26 11.5332 -79.7876 11.5332 -4159.82 GPRESSURE: 2239 -4487.21 -80.5217 -78.7705 -83.3487 -4578.29 17.4848 -75.066 10.0672 -4140.79 ENERGY: 2239 2575.3596 3611.1716 5572.7914 9.6980 -90337.8452 2151.0753 0.0000 0.0000 0.0000 -76417.7492 0.0000 -76417.7492 -76417.7492 0.0000 -4422.5163 -4402.0954 329585.6008 -4422.5163 -4402.0954 LINE MINIMIZER BRACKET: DX 4.76084e-06 5.47859e-05 DU -0.00159176 0.00897866 DUDX -24.0891 18.8932 513.301 PRESSURE: 2240 -4509.45 -82.4913 -79.8009 -82.4913 -4598.19 11.5337 -79.8009 11.5337 -4159.79 GPRESSURE: 2240 -4487.21 -80.5017 -78.777 -83.3201 -4578.24 17.4918 -75.0713 10.0682 -4140.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2575.3662 3611.1723 5572.7894 9.6985 -90337.8687 2151.0902 0.0000 0.0000 0.0000 -76417.7521 0.0000 -76417.7521 -76417.7521 0.0000 -4422.4776 -4402.0733 329585.6008 -4422.4776 -4402.0733 LINE MINIMIZER BRACKET: DX 4.28475e-06 4.76084e-07 DU -0.00283056 0.0012388 DUDX -24.0891 14.5546 18.8932 PRESSURE: 2241 -4509.45 -82.495 -79.7996 -82.495 -4598.2 11.5342 -79.7996 11.5342 -4159.79 GPRESSURE: 2241 -4487.21 -80.5031 -78.7764 -83.3224 -4578.25 17.4916 -75.0708 10.0686 -4140.77 ENERGY: 2241 2575.3655 3611.1723 5572.7896 9.6985 -90337.8666 2151.0887 0.0000 0.0000 0.0000 -76417.7521 0.0000 -76417.7521 -76417.7521 0.0000 -4422.4817 -4402.0758 329585.6008 -4422.4817 -4402.0758 LINE MINIMIZER BRACKET: DX 3.85628e-06 4.28475e-07 DU -0.00283099 4.3078e-07 DUDX -24.0891 10.6884 14.5546 LINE MINIMIZER REDUCING GRADIENT FROM 8374.92 TO 8.37492 PRESSURE: 2242 -4483.57 -81.0053 -76.7729 -81.0053 -4575.6 12.4291 -76.7729 12.4291 -4134.66 GPRESSURE: 2242 -4480.35 -80.1187 -77.0953 -82.4026 -4573.46 16.3311 -74.1884 10.4948 -4130.61 ENERGY: 2242 2568.4525 3609.3055 5572.4975 9.6900 -90333.7255 2152.5277 0.0000 0.0000 0.0000 -76421.2524 0.0000 -76421.2524 -76421.2524 0.0000 -4397.9401 -4394.8071 329585.6008 -4397.9401 -4394.8071 PRESSURE: 2243 -4459.36 -79.7273 -73.7066 -79.7273 -4554.72 13.3928 -73.7066 13.3928 -4111.05 GPRESSURE: 2243 -4473.71 -79.9549 -75.32 -81.683 -4568.82 15.2347 -73.2091 10.975 -4120.65 ENERGY: 2243 2563.0241 3607.8766 5572.2304 9.7226 -90329.6546 2154.1047 0.0000 0.0000 0.0000 -76422.6962 0.0000 -76422.6962 -76422.6962 0.0000 -4375.0450 -4387.7297 329585.6008 -4375.0450 -4387.7297 PRESSURE: 2244 -4415.82 -77.2773 -67.8132 -77.2773 -4518.17 15.4033 -67.8132 15.4033 -4068.32 GPRESSURE: 2244 -4460.91 -79.7626 -71.849 -80.3367 -4560.04 13.0893 -71.2901 11.9667 -4101.26 ENERGY: 2244 2556.6221 3606.3333 5571.7692 9.9097 -90321.6671 2157.7002 0.0000 0.0000 0.0000 -76419.3325 0.0000 -76419.3325 -76419.3325 0.0000 -4334.1050 -4374.0727 329585.6008 -4334.1050 -4374.0727 LINE MINIMIZER BRACKET: DX 0.000544763 0.00108953 DU -1.44382 3.36374 DUDX -4591.45 -799.005 6832.54 PRESSURE: 2245 -4454.54 -79.4715 -73.0725 -79.4715 -4550.65 13.6268 -73.0725 13.6268 -4106.36 GPRESSURE: 2245 -4472.33 -79.9331 -74.948 -81.5401 -4567.9 15.0442 -72.9969 11.1105 -4118.6 ENERGY: 2245 2562.0920 3607.6371 5572.1785 9.7343 -90328.8073 2154.4467 0.0000 0.0000 0.0000 -76422.7186 0.0000 -76422.7186 -76422.7186 0.0000 -4370.5191 -4386.2770 329585.6008 -4370.5191 -4386.2770 LINE MINIMIZER BRACKET: DX 0.000111999 0.000977527 DU -0.0224239 3.38616 DUDX -799.005 -17.6977 6832.54 PRESSURE: 2246 -4450.45 -79.2406 -72.5373 -79.2406 -4547.18 13.7767 -72.5373 13.7767 -4102.33 GPRESSURE: 2246 -4471.17 -79.9011 -74.6373 -81.4092 -4567.12 14.8235 -72.827 11.1699 -4116.84 ENERGY: 2246 2561.3298 3607.4433 5572.1341 9.7460 -90328.0938 2154.7502 0.0000 0.0000 0.0000 -76422.6905 0.0000 -76422.6905 -76422.6905 0.0000 -4366.6531 -4385.0441 329585.6008 -4366.6531 -4385.0441 LINE MINIMIZER BRACKET: DX 0.000111999 9.77527e-05 DU -0.0224239 0.0281175 DUDX -799.005 -17.6977 664.514 PRESSURE: 2247 -4454.1 -79.447 -73.0198 -79.447 -4550.28 13.6476 -73.0198 13.6476 -4105.94 GPRESSURE: 2247 -4472.18 -79.9281 -74.9172 -81.5263 -4567.8 15.0279 -72.9809 11.1221 -4118.41 ENERGY: 2247 2562.0136 3607.6171 5572.1741 9.7354 -90328.7166 2154.4768 0.0000 0.0000 0.0000 -76422.6996 0.0000 -76422.6996 -76422.6996 0.0000 -4370.1075 -4386.1310 329585.6008 -4370.1075 -4386.1310 LINE MINIMIZER BRACKET: DX 0.000111999 9.77527e-06 DU -0.0224239 0.0190874 DUDX -799.005 -17.6977 50.6287 PRESSURE: 2248 -4454.5 -79.4691 -73.0699 -79.4691 -4550.62 13.6284 -73.0699 13.6284 -4106.32 GPRESSURE: 2248 -4472.31 -79.9328 -74.9477 -81.5389 -4567.89 15.0419 -72.9979 11.1113 -4118.59 ENERGY: 2248 2562.0841 3607.6351 5572.1781 9.7344 -90328.7986 2154.4497 0.0000 0.0000 0.0000 -76422.7171 0.0000 -76422.7171 -76422.7171 0.0000 -4370.4784 -4386.2628 329585.6008 -4370.4784 -4386.2628 LINE MINIMIZER BRACKET: DX 0.000111999 9.77527e-07 DU -0.0224239 0.00151955 DUDX -799.005 -17.6977 -10.8519 PRESSURE: 2249 -4454.54 -79.4715 -73.0725 -79.4715 -4550.65 13.6268 -73.0725 13.6268 -4106.36 GPRESSURE: 2249 -4472.33 -79.9331 -74.948 -81.5401 -4567.9 15.0442 -72.9969 11.1105 -4118.6 ENERGY: 2249 2562.0920 3607.6371 5572.1785 9.7343 -90328.8073 2154.4467 0.0000 0.0000 0.0000 -76422.7186 0.0000 -76422.7186 -76422.7186 0.0000 -4370.5191 -4386.2770 329585.6008 -4370.5191 -4386.2770 LINE MINIMIZER REDUCING GRADIENT FROM 9466.77 TO 9.46677 PRESSURE: 2250 -4455.28 -83.2445 -71.3511 -83.2445 -4552.98 15.0293 -71.3511 15.0293 -4110.53 GPRESSURE: 2250 -4473.71 -83.4725 -73.6793 -85.4107 -4570.21 15.3894 -72.016 12.8258 -4121.37 TIMING: 2250 CPU: 22.9513, 0.00984246/step Wall: 22.9513, 0.00984244/step, 0.00478452 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250 2561.9811 3607.6534 5571.8908 9.7028 -90334.4046 2156.7996 0.0000 0.0000 0.0000 -76426.3768 0.0000 -76426.3768 -76426.3768 0.0000 -4372.9292 -4388.4275 329585.6008 -4372.9292 -4388.4275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 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 0.010 seconds, 3706.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4457.82 -87.1878 -69.6986 -87.1878 -4557.14 16.4946 -69.6986 16.4946 -4116.35 GPRESSURE: 2251 -4475.29 -87.2097 -72.4185 -89.4612 -4572.59 15.7911 -71.0408 14.5872 -4124.31 ENERGY: 2251 2563.4757 3608.1700 5571.6339 9.7008 -90340.0226 2159.3194 0.0000 0.0000 0.0000 -76427.7227 0.0000 -76427.7227 -76427.7227 0.0000 -4377.1042 -4390.7277 329585.6008 -4377.1042 -4390.7277 PRESSURE: 2252 -4468.67 -95.3439 -66.287 -95.3439 -4571.3 19.3174 -66.287 19.3174 -4133.03 GPRESSURE: 2252 -4479.31 -95.0217 -69.6105 -97.8696 -4577.92 16.4625 -68.7741 17.9697 -4130.78 ENERGY: 2252 2571.3084 3610.7037 5571.2126 9.7855 -90351.5579 2164.8948 0.0000 0.0000 0.0000 -76423.6529 0.0000 -76423.6529 -76423.6529 0.0000 -4391.0010 -4396.0064 329585.6008 -4391.0010 -4396.0064 LINE MINIMIZER BRACKET: DX 0.000508588 0.00101718 DU -1.34588 4.06979 DUDX -5019.99 -544.895 8511.22 PRESSURE: 2253 -4458.58 -88.0115 -69.3645 -88.0115 -4558.23 16.7753 -69.3645 16.7753 -4117.71 GPRESSURE: 2253 -4475.65 -87.9926 -72.1582 -90.306 -4573.11 15.8572 -70.8319 14.9277 -4124.91 ENERGY: 2253 2563.9678 3608.3333 5571.5863 9.7040 -90341.1683 2159.8442 0.0000 0.0000 0.0000 -76427.7327 0.0000 -76427.7327 -76427.7327 0.0000 -4378.1735 -4391.2261 329585.6008 -4378.1735 -4391.2261 LINE MINIMIZER BRACKET: DX 0.000101718 0.000915459 DU -0.0100075 4.0798 DUDX -544.895 353.95 8511.22 PRESSURE: 2254 -4458.25 -87.6789 -69.5271 -87.6789 -4557.81 16.6613 -69.5271 16.6613 -4117.17 GPRESSURE: 2254 -4475.48 -87.675 -72.2931 -89.964 -4572.92 15.8262 -70.9456 14.7889 -4124.68 ENERGY: 2254 2563.7676 3608.2670 5571.6048 9.7026 -90340.7169 2159.6380 0.0000 0.0000 0.0000 -76427.7369 0.0000 -76427.7369 -76427.7369 0.0000 -4377.7433 -4391.0268 329585.6008 -4377.7433 -4391.0268 LINE MINIMIZER BRACKET: DX 6.19209e-05 3.97968e-05 DU -0.0142177 0.00421017 DUDX -544.895 2.07121 353.95 LINE MINIMIZER REDUCING GRADIENT FROM 9187.94 TO 9.18794 PRESSURE: 2255 -4476.48 -84.6218 -70.0029 -84.6218 -4570.61 15.0522 -70.0029 15.0522 -4128.85 GPRESSURE: 2255 -4475.74 -84.7397 -71.7901 -87.5437 -4568.44 15.2619 -69.9948 14.5389 -4121 ENERGY: 2255 2570.1479 3609.7819 5571.3767 9.5775 -90354.0013 2161.8743 0.0000 0.0000 0.0000 -76431.2431 0.0000 -76431.2431 -76431.2431 0.0000 -4391.9806 -4388.3899 329585.6008 -4391.9806 -4388.3899 PRESSURE: 2256 -4496.67 -81.7664 -70.5932 -81.7664 -4585.33 13.4982 -70.5932 13.4982 -4142.4 GPRESSURE: 2256 -4476.37 -82.0182 -71.3511 -85.3231 -4564.16 14.7522 -69.0884 14.3338 -4117.72 ENERGY: 2256 2578.2079 3611.7534 5571.1863 9.4980 -90367.4610 2164.2846 0.0000 0.0000 0.0000 -76432.5308 0.0000 -76432.5308 -76432.5308 0.0000 -4408.1353 -4386.0830 329585.6008 -4408.1353 -4386.0830 PRESSURE: 2257 -4542.43 -76.2229 -71.9206 -76.2229 -4620.21 10.4188 -71.9206 10.4188 -4174.5 GPRESSURE: 2257 -4478.28 -76.7795 -70.4483 -81.0709 -4555.93 13.765 -67.2202 13.9686 -4111.69 ENERGY: 2257 2599.3827 3617.0647 5570.9230 9.4757 -90394.5128 2169.6606 0.0000 0.0000 0.0000 -76428.0060 0.0000 -76428.0060 -76428.0060 0.0000 -4445.7122 -4381.9683 329585.6008 -4445.7122 -4381.9683 LINE MINIMIZER BRACKET: DX 0.000512599 0.0010252 DU -1.28767 4.52474 DUDX -4647.62 -84.248 9129.5 PRESSURE: 2258 -4500.93 -81.1969 -70.7186 -81.1969 -4588.49 13.1738 -70.7186 13.1738 -4145.33 GPRESSURE: 2258 -4476.52 -81.4774 -71.2644 -84.8841 -4563.31 14.6378 -68.9058 14.2799 -4117.11 ENERGY: 2258 2580.0218 3612.2024 5571.1528 9.4875 -90370.1621 2164.7883 0.0000 0.0000 0.0000 -76432.5092 0.0000 -76432.5092 -76432.5092 0.0000 -4411.5820 -4385.6469 329585.6008 -4411.5820 -4385.6469 LINE MINIMIZER BRACKET: DX 0.000512599 0.00010252 DU -1.28767 0.0215782 DUDX -4647.62 -84.248 831.299 PRESSURE: 2259 -4497.28 -81.6993 -70.6112 -81.6993 -4585.78 13.4524 -70.6112 13.4524 -4142.83 GPRESSURE: 2259 -4476.39 -81.9553 -71.3391 -85.2754 -4564.04 14.7374 -69.0614 14.3263 -4117.64 ENERGY: 2259 2578.4631 3611.8165 5571.1814 9.4964 -90367.8508 2164.3562 0.0000 0.0000 0.0000 -76432.5374 0.0000 -76432.5374 -76432.5374 0.0000 -4408.6281 -4386.0246 329585.6008 -4408.6281 -4386.0246 LINE MINIMIZER BRACKET: DX 1.46528e-05 8.78671e-05 DU -0.00656731 0.0281455 DUDX -84.248 46.549 831.299 PRESSURE: 2260 -4497.21 -81.7064 -70.6064 -81.7064 -4585.72 13.4577 -70.6064 13.4577 -4142.78 GPRESSURE: 2260 -4476.39 -81.9618 -71.3372 -85.2805 -4564.04 14.7399 -69.0609 14.3278 -4117.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2578.4375 3611.8101 5571.1819 9.4965 -90367.8067 2164.3490 0.0000 0.0000 0.0000 -76432.5317 0.0000 -76432.5317 -76432.5317 0.0000 -4408.5728 -4386.0246 329585.6008 -4408.5728 -4386.0246 LINE MINIMIZER BRACKET: DX 1.46528e-06 8.78671e-05 DU -0.00562947 0.0281455 DUDX 33.4804 46.549 831.299 PRESSURE: 2261 -4497.28 -81.6993 -70.6112 -81.6993 -4585.78 13.4524 -70.6112 13.4524 -4142.83 GPRESSURE: 2261 -4476.39 -81.9553 -71.3391 -85.2754 -4564.04 14.7374 -69.0614 14.3263 -4117.64 ENERGY: 2261 2578.4631 3611.8165 5571.1814 9.4964 -90367.8508 2164.3562 0.0000 0.0000 0.0000 -76432.5374 0.0000 -76432.5374 -76432.5374 0.0000 -4408.6281 -4386.0246 329585.6008 -4408.6281 -4386.0246 LINE MINIMIZER REDUCING GRADIENT FROM 8655.38 TO 8.65538 PRESSURE: 2262 -4494.79 -84.735 -69.014 -84.735 -4584.85 14.4516 -69.014 14.4516 -4139.92 GPRESSURE: 2262 -4471.88 -85.2405 -70.7696 -88.9726 -4561.57 15.577 -68.498 15.1821 -4113.67 ENERGY: 2262 2577.9726 3611.6805 5571.0680 9.4288 -90373.0565 2166.7658 0.0000 0.0000 0.0000 -76436.1409 0.0000 -76436.1409 -76436.1409 0.0000 -4406.5186 -4382.3750 329585.6008 -4406.5186 -4382.3750 PRESSURE: 2263 -4493.91 -87.7904 -67.5202 -87.7904 -4585.75 15.4575 -67.5202 15.4575 -4138.71 GPRESSURE: 2263 -4467.48 -88.5658 -70.266 -92.6968 -4559.33 16.4447 -67.9811 16.0635 -4109.98 ENERGY: 2263 2578.8198 3611.9154 5570.9908 9.4231 -90378.3613 2169.3430 0.0000 0.0000 0.0000 -76437.8692 0.0000 -76437.8692 -76437.8692 0.0000 -4406.1191 -4378.9254 329585.6008 -4406.1191 -4378.9254 PRESSURE: 2264 -4496.85 -94.0571 -64.4548 -94.0571 -4592.54 17.2925 -64.4548 17.2925 -4140.46 GPRESSURE: 2264 -4458.85 -95.4101 -69.031 -100.351 -4554.97 18.0986 -66.7135 17.69 -4102.52 ENERGY: 2264 2584.5205 3613.4986 5570.9502 9.5992 -90388.8604 2175.0296 0.0000 0.0000 0.0000 -76435.2624 0.0000 -76435.2624 -76435.2624 0.0000 -4409.9492 -4372.1140 329585.6008 -4409.9492 -4372.1140 LINE MINIMIZER BRACKET: DX 0.000522369 0.00104474 DU -1.72826 2.60675 DUDX -4972.26 -1275.35 6168.55 PRESSURE: 2265 -4493.94 -88.8494 -67.0216 -88.8494 -4586.33 15.7401 -67.0216 15.7401 -4138.56 GPRESSURE: 2265 -4465.98 -89.7168 -70.0889 -93.9838 -4558.48 16.6904 -67.8031 16.3089 -4108.67 ENERGY: 2265 2579.4087 3612.0788 5570.9732 9.4353 -90380.0990 2170.2539 0.0000 0.0000 0.0000 -76437.9491 0.0000 -76437.9491 -76437.9491 0.0000 -4406.2775 -4377.7099 329585.6008 -4406.2775 -4377.7099 LINE MINIMIZER BRACKET: DX 0.00017669 0.000868049 DU -0.0799275 2.68668 DUDX -1275.35 -21.9836 6168.55 PRESSURE: 2266 -4494.02 -89.3884 -66.7577 -89.3884 -4586.75 15.8762 -66.7577 15.8762 -4138.6 GPRESSURE: 2266 -4465.24 -90.3031 -69.9806 -94.6385 -4558.13 16.8115 -67.6936 16.4267 -4108.08 ENERGY: 2266 2579.7540 3612.1746 5570.9661 9.4439 -90380.9818 2170.7088 0.0000 0.0000 0.0000 -76437.9343 0.0000 -76437.9343 -76437.9343 0.0000 -4406.4558 -4377.1479 329585.6008 -4406.4558 -4377.1479 LINE MINIMIZER BRACKET: DX 0.00017669 8.68049e-05 DU -0.0799275 0.0147884 DUDX -1275.35 -21.9836 594.414 PRESSURE: 2267 -4493.95 -88.8877 -67.0025 -88.8877 -4586.39 15.7522 -67.0025 15.7522 -4138.58 GPRESSURE: 2267 -4465.91 -89.7601 -70.0858 -94.0332 -4558.46 16.7005 -67.8 16.3197 -4108.63 ENERGY: 2267 2579.4416 3612.0879 5570.9724 9.4361 -90380.1995 2170.2992 0.0000 0.0000 0.0000 -76437.9622 0.0000 -76437.9622 -76437.9622 0.0000 -4406.3076 -4377.6677 329585.6008 -4406.3076 -4377.6677 LINE MINIMIZER BRACKET: DX 8.68049e-06 7.81244e-05 DU -0.013144 0.0279323 DUDX -21.9836 39.5999 594.414 PRESSURE: 2268 -4493.95 -88.882 -67.0062 -88.882 -4586.39 15.7481 -67.0062 15.7481 -4138.58 GPRESSURE: 2268 -4465.91 -89.7539 -70.0877 -94.0264 -4558.47 16.6968 -67.8022 16.3159 -4108.63 ENERGY: 2268 2579.4383 3612.0870 5570.9725 9.4360 -90380.1886 2170.2947 0.0000 0.0000 0.0000 -76437.9601 0.0000 -76437.9601 -76437.9601 0.0000 -4406.3035 -4377.6709 329585.6008 -4406.3035 -4377.6709 LINE MINIMIZER BRACKET: DX 8.68049e-07 7.81244e-05 DU -0.00216311 0.0279323 DUDX 33.4354 39.5999 594.414 PRESSURE: 2269 -4493.95 -88.8877 -67.0025 -88.8877 -4586.39 15.7522 -67.0025 15.7522 -4138.58 GPRESSURE: 2269 -4465.91 -89.7601 -70.0858 -94.0332 -4558.46 16.7005 -67.8 16.3197 -4108.63 ENERGY: 2269 2579.4416 3612.0879 5570.9724 9.4361 -90380.1995 2170.2992 0.0000 0.0000 0.0000 -76437.9623 0.0000 -76437.9623 -76437.9623 0.0000 -4406.3076 -4377.6677 329585.6008 -4406.3076 -4377.6677 LINE MINIMIZER REDUCING GRADIENT FROM 8988.24 TO 8.98824 PRESSURE: 2270 -4471.07 -86.85 -66.6158 -86.85 -4565.89 14.5198 -66.6158 14.5198 -4117.14 GPRESSURE: 2270 -4461.07 -87.1189 -69.662 -92.0841 -4555.73 14.708 -67.5758 14.3019 -4105.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2572.4657 3610.2046 5570.9021 9.4915 -90377.3394 2172.7736 0.0000 0.0000 0.0000 -76441.5019 0.0000 -76441.5019 -76441.5019 0.0000 -4384.6990 -4374.2075 329585.6008 -4384.6990 -4374.2075 PRESSURE: 2271 -4449.91 -84.7612 -66.237 -84.7612 -4547.15 13.2638 -66.237 13.2638 -4097.31 GPRESSURE: 2271 -4456.41 -84.4521 -69.2086 -90.104 -4553.1 12.727 -67.3277 12.2868 -4103.16 ENERGY: 2271 2566.9291 3608.7315 5570.8510 9.5680 -90374.5089 2175.4155 0.0000 0.0000 0.0000 -76443.0138 0.0000 -76443.0138 -76443.0138 0.0000 -4364.7893 -4370.8876 329585.6008 -4364.7893 -4370.8876 PRESSURE: 2272 -4412.6 -80.563 -65.6477 -80.563 -4515.39 10.4708 -65.6477 10.4708 -4062.94 GPRESSURE: 2272 -4447.49 -79.1875 -68.3428 -86.2097 -4548.52 8.61937 -66.8499 8.05306 -4098.71 ENERGY: 2272 2560.1754 3607.0162 5570.8070 9.7845 -90369.1664 2181.2305 0.0000 0.0000 0.0000 -76440.1528 0.0000 -76440.1528 -76440.1528 0.0000 -4330.3098 -4364.9047 329585.6008 -4330.3098 -4364.9047 LINE MINIMIZER BRACKET: DX 0.000508372 0.00101674 DU -1.51189 2.86095 DUDX -5035.3 -1069.29 6921.32 PRESSURE: 2273 -4444.39 -84.1495 -66.1345 -84.1495 -4542.37 12.9166 -66.1345 12.9166 -4092.18 GPRESSURE: 2273 -4455.16 -83.6875 -69.0769 -89.5281 -4552.45 12.1897 -67.2525 11.7328 -4102.5 ENERGY: 2273 2565.6572 3608.3978 5570.8404 9.5928 -90373.7685 2176.1733 0.0000 0.0000 0.0000 -76443.1070 0.0000 -76443.1070 -76443.1070 0.0000 -4359.6441 -4370.0374 329585.6008 -4359.6441 -4370.0374 LINE MINIMIZER BRACKET: DX 0.00013999 0.000876754 DU -0.0932522 2.9542 DUDX -1069.29 25.8386 6921.32 PRESSURE: 2274 -4444.94 -84.2122 -66.1527 -84.2122 -4542.84 12.9472 -66.1527 12.9472 -4092.7 GPRESSURE: 2274 -4455.29 -83.766 -69.098 -89.5869 -4552.51 12.2379 -67.2676 11.7846 -4102.58 ENERGY: 2274 2565.7795 3608.4298 5570.8414 9.5903 -90373.8472 2176.0969 0.0000 0.0000 0.0000 -76443.1094 0.0000 -76443.1094 -76443.1094 0.0000 -4360.1584 -4370.1273 329585.6008 -4360.1584 -4370.1273 LINE MINIMIZER BRACKET: DX 0.000125991 1.3999e-05 DU -0.0956431 0.00239084 DUDX -1069.29 -83.7348 25.8386 PRESSURE: 2275 -4444.85 -84.2011 -66.1504 -84.2011 -4542.76 12.9418 -66.1504 12.9418 -4092.61 GPRESSURE: 2275 -4455.28 -83.7515 -69.0951 -89.5765 -4552.5 12.2294 -67.2657 11.7755 -4102.57 ENERGY: 2275 2565.7593 3608.4245 5570.8412 9.5907 -90373.8367 2176.1094 0.0000 0.0000 0.0000 -76443.1115 0.0000 -76443.1115 -76443.1115 0.0000 -4360.0764 -4370.1154 329585.6008 -4360.0764 -4370.1154 LINE MINIMIZER BRACKET: DX 2.30275e-06 1.16962e-05 DU -0.00209563 0.00448647 DUDX -83.7348 -65.703 25.8386 PRESSURE: 2276 -4444.81 -84.1946 -66.1467 -84.1946 -4542.73 12.941 -66.1467 12.941 -4092.57 GPRESSURE: 2276 -4455.26 -83.7438 -69.0914 -89.5705 -4552.5 12.2273 -67.2622 11.7726 -4102.57 ENERGY: 2276 2565.7491 3608.4219 5570.8411 9.5909 -90373.8327 2176.1158 0.0000 0.0000 0.0000 -76443.1140 0.0000 -76443.1140 -76443.1140 0.0000 -4360.0366 -4370.1109 329585.6008 -4360.0366 -4370.1109 LINE MINIMIZER BRACKET: DX 1.16962e-06 1.05266e-05 DU -0.00247894 0.00696541 DUDX -65.703 -56.5659 25.8386 PRESSURE: 2277 -4444.77 -84.1855 -66.1437 -84.1855 -4542.7 12.9394 -66.1437 12.9394 -4092.54 GPRESSURE: 2277 -4455.26 -83.7333 -69.0882 -89.5613 -4552.51 12.2245 -67.2593 11.7696 -4102.56 ENERGY: 2277 2565.7399 3608.4194 5570.8410 9.5911 -90373.8310 2176.1216 0.0000 0.0000 0.0000 -76443.1180 0.0000 -76443.1180 -76443.1180 0.0000 -4360.0028 -4370.1090 329585.6008 -4360.0028 -4370.1090 LINE MINIMIZER BRACKET: DX 1.05266e-06 9.47394e-06 DU -0.00406169 0.0110271 DUDX -56.5659 -48.3487 25.8386 PRESSURE: 2278 -4444.73 -84.1807 -66.1428 -84.1807 -4542.67 12.9364 -66.1428 12.9364 -4092.5 GPRESSURE: 2278 -4455.25 -83.7277 -69.0866 -89.5568 -4552.5 12.2204 -67.2586 11.7652 -4102.56 ENERGY: 2278 2565.7316 3608.4173 5570.8410 9.5912 -90373.8257 2176.1267 0.0000 0.0000 0.0000 -76443.1179 0.0000 -76443.1179 -76443.1179 0.0000 -4359.9679 -4370.1029 329585.6008 -4359.9679 -4370.1029 LINE MINIMIZER BRACKET: DX 1.05266e-06 9.47394e-07 DU -0.00406169 0.000140354 DUDX -56.5659 -48.3487 -40.9319 PRESSURE: 2279 -4444.77 -84.1854 -66.1437 -84.1854 -4542.7 12.9394 -66.1437 12.9394 -4092.54 GPRESSURE: 2279 -4455.26 -83.7333 -69.0882 -89.5613 -4552.51 12.2245 -67.2593 11.7696 -4102.56 ENERGY: 2279 2565.7399 3608.4194 5570.8410 9.5911 -90373.8310 2176.1216 0.0000 0.0000 0.0000 -76443.1180 0.0000 -76443.1180 -76443.1180 0.0000 -4360.0028 -4370.1090 329585.6008 -4360.0028 -4370.1090 LINE MINIMIZER REDUCING GRADIENT FROM 9929.94 TO 9.92994 PRESSURE: 2280 -4438.61 -86.9238 -67.1481 -86.9238 -4541.65 15.486 -67.1481 15.486 -4083.27 GPRESSURE: 2280 -4452.66 -85.6169 -68.5574 -91.4036 -4555.41 15.2987 -66.4198 14.8552 -4099.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2564.2531 3607.5571 5570.6413 9.6750 -90377.9978 2178.9206 0.0000 0.0000 0.0000 -76446.9506 0.0000 -76446.9506 -76446.9506 0.0000 -4354.5110 -4369.0923 329585.6008 -4354.5110 -4369.0923 PRESSURE: 2281 -4434.19 -89.785 -67.8874 -89.785 -4542.59 17.8938 -67.8874 17.8938 -4075.75 GPRESSURE: 2281 -4450.12 -87.665 -67.7153 -93.4144 -4558.47 18.2689 -65.2732 17.8322 -4095.99 ENERGY: 2281 2564.2195 3607.0779 5570.4744 9.7994 -90382.1730 2181.8918 0.0000 0.0000 0.0000 -76448.7100 0.0000 -76448.7100 -76448.7100 0.0000 -4350.8431 -4368.1925 329585.6008 -4350.8431 -4368.1925 PRESSURE: 2282 -4430.68 -94.9189 -69.5233 -94.9189 -4550.36 22.5496 -69.5233 22.5496 -4065.8 GPRESSURE: 2282 -4445.36 -91.337 -66.0989 -97.0013 -4564.97 24.1808 -63.0149 23.7191 -4089.77 ENERGY: 2282 2568.5354 3607.2707 5570.2347 10.1669 -90390.5439 2188.3856 0.0000 0.0000 0.0000 -76445.9505 0.0000 -76445.9505 -76445.9505 0.0000 -4348.9460 -4366.7004 329585.6008 -4348.9460 -4366.7004 LINE MINIMIZER BRACKET: DX 0.000482918 0.000965836 DU -1.75947 2.75953 DUDX -5729.34 -1503.78 7042.94 PRESSURE: 2283 -4433.04 -90.6858 -68.1607 -90.6858 -4543.37 18.7088 -68.1607 18.7088 -4073.48 GPRESSURE: 2283 -4449.24 -88.2964 -67.4367 -94.0332 -4559.55 19.2867 -64.8829 18.8461 -4094.83 ENERGY: 2283 2564.5458 3607.0016 5570.4243 9.8515 -90383.5852 2182.9578 0.0000 0.0000 0.0000 -76448.8043 0.0000 -76448.8043 -76448.8043 0.0000 -4349.9655 -4367.8725 329585.6008 -4349.9655 -4367.8725 LINE MINIMIZER BRACKET: DX 0.000166524 0.000799311 DU -0.0942762 2.85381 DUDX -1503.78 -40.2955 7042.94 PRESSURE: 2284 -4432.58 -91.0928 -68.2566 -91.0928 -4543.86 19.1043 -68.2566 19.1043 -4072.53 GPRESSURE: 2284 -4448.83 -88.5758 -67.2662 -94.3052 -4560.11 19.7824 -64.6591 19.3421 -4094.34 ENERGY: 2284 2564.7641 3606.9811 5570.4015 9.8782 -90384.2942 2183.4772 0.0000 0.0000 0.0000 -76448.7921 0.0000 -76448.7921 -76448.7921 0.0000 -4349.6570 -4367.7613 329585.6008 -4349.6570 -4367.7613 LINE MINIMIZER BRACKET: DX 0.000166524 7.99311e-05 DU -0.0942762 0.012197 DUDX -1503.78 -40.2955 663.944 PRESSURE: 2285 -4432.98 -90.7304 -68.1671 -90.7304 -4543.41 18.7401 -68.1671 18.7401 -4073.38 GPRESSURE: 2285 -4449.18 -88.3277 -67.4152 -94.0634 -4559.61 19.3286 -64.8546 18.8872 -4094.78 ENERGY: 2285 2564.5667 3606.9989 5570.4218 9.8542 -90383.6553 2183.0118 0.0000 0.0000 0.0000 -76448.8018 0.0000 -76448.8018 -76448.8018 0.0000 -4349.9263 -4367.8560 329585.6008 -4349.9263 -4367.8560 LINE MINIMIZER BRACKET: DX 0.000166524 8.34899e-06 DU -0.0942762 0.00252901 DUDX -1503.78 -40.2955 33.2429 PRESSURE: 2286 -4433.04 -90.686 -68.1612 -90.686 -4543.37 18.7114 -68.1612 18.7114 -4073.47 GPRESSURE: 2286 -4449.23 -88.2952 -67.4344 -94.0317 -4559.56 19.2905 -64.88 18.8497 -4094.82 ENERGY: 2286 2564.5479 3607.0013 5570.4240 9.8518 -90383.5921 2182.9632 0.0000 0.0000 0.0000 -76448.8040 0.0000 -76448.8040 -76448.8040 0.0000 -4349.9614 -4367.8708 329585.6008 -4349.9614 -4367.8708 LINE MINIMIZER BRACKET: DX 0.000166524 8.34899e-07 DU -0.0942762 0.000318589 DUDX -1503.78 -40.2955 -32.9344 PRESSURE: 2287 -4433.04 -90.6858 -68.1607 -90.6858 -4543.37 18.7088 -68.1607 18.7088 -4073.48 GPRESSURE: 2287 -4449.24 -88.2964 -67.4367 -94.0332 -4559.55 19.2867 -64.8829 18.8461 -4094.83 ENERGY: 2287 2564.5458 3607.0016 5570.4243 9.8515 -90383.5852 2182.9578 0.0000 0.0000 0.0000 -76448.8043 0.0000 -76448.8043 -76448.8043 0.0000 -4349.9655 -4367.8725 329585.6008 -4349.9655 -4367.8725 LINE MINIMIZER REDUCING GRADIENT FROM 9228.2 TO 9.2282 PRESSURE: 2288 -4450.65 -89.6641 -66.9588 -89.6641 -4555.95 16.9915 -66.9588 16.9915 -4095.81 GPRESSURE: 2288 -4447.4 -87.5003 -65.9276 -92.9042 -4551.86 18.5824 -62.8836 18.5686 -4097.02 ENERGY: 2288 2570.0783 3608.5462 5570.2335 9.8957 -90396.5947 2185.5381 0.0000 0.0000 0.0000 -76452.3028 0.0000 -76452.3028 -76452.3028 0.0000 -4367.4708 -4365.4285 329585.6008 -4367.4708 -4365.4285 PRESSURE: 2289 -4470.03 -88.6534 -65.8451 -88.6534 -4570.6 15.2176 -65.8451 15.2176 -4119.81 GPRESSURE: 2289 -4445.76 -86.7763 -64.484 -91.8488 -4544.49 17.8632 -60.9551 18.2652 -4099.34 ENERGY: 2289 2577.0950 3610.5082 5570.0715 9.9827 -90409.6891 2188.2715 0.0000 0.0000 0.0000 -76453.7602 0.0000 -76453.7602 -76453.7602 0.0000 -4386.8105 -4363.1994 329585.6008 -4386.8105 -4363.1994 PRESSURE: 2290 -4513.83 -86.579 -63.4693 -86.579 -4605.52 11.4753 -63.4693 11.4753 -4173.09 GPRESSURE: 2290 -4442.87 -85.4456 -61.404 -89.8408 -4530.15 16.3581 -56.857 17.563 -4104.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2595.6016 3615.6867 5569.8282 10.2856 -90436.0052 2194.2324 0.0000 0.0000 0.0000 -76450.3707 0.0000 -76450.3707 -76450.3707 0.0000 -4430.8145 -4359.2104 329585.6008 -4430.8145 -4359.2104 LINE MINIMIZER BRACKET: DX 0.000497543 0.000995086 DU -1.45738 3.38948 DUDX -5060.84 -871.603 7597.45 PRESSURE: 2291 -4474.19 -88.4374 -65.6091 -88.4374 -4573.8 14.8645 -65.6091 14.8645 -4124.95 GPRESSURE: 2291 -4445.45 -86.6266 -64.181 -91.6307 -4542.99 17.7302 -60.5472 18.2164 -4099.88 ENERGY: 2291 2578.7071 3610.9592 5570.0419 10.0057 -90412.3712 2188.8479 0.0000 0.0000 0.0000 -76453.8094 0.0000 -76453.8094 -76453.8094 0.0000 -4390.9796 -4362.7747 329585.6008 -4390.9796 -4362.7747 LINE MINIMIZER BRACKET: DX 0.000101374 0.000893712 DU -0.0491927 3.43868 DUDX -871.603 -15.0827 7597.45 PRESSURE: 2292 -4477.94 -88.2381 -65.4096 -88.2381 -4576.69 14.5239 -65.4096 14.5239 -4129.52 GPRESSURE: 2292 -4445.2 -86.4877 -63.922 -91.4281 -4541.68 17.5862 -60.1981 18.1469 -4100.33 ENERGY: 2292 2580.1796 3611.3712 5570.0167 10.0274 -90414.7374 2189.3617 0.0000 0.0000 0.0000 -76453.7808 0.0000 -76453.7808 -76453.7808 0.0000 -4394.7165 -4362.4061 329585.6008 -4394.7165 -4362.4061 LINE MINIMIZER BRACKET: DX 0.000101374 8.93712e-05 DU -0.0491927 0.0286067 DUDX -871.603 -15.0827 741.213 PRESSURE: 2293 -4474.56 -88.4082 -65.5778 -88.4082 -4574.07 14.826 -65.5778 14.826 -4125.41 GPRESSURE: 2293 -4445.43 -86.6035 -64.1443 -91.6006 -4542.85 17.7108 -60.5011 18.205 -4099.93 ENERGY: 2293 2578.8522 3610.9998 5570.0393 10.0078 -90412.6062 2188.8991 0.0000 0.0000 0.0000 -76453.8081 0.0000 -76453.8081 -76453.8081 0.0000 -4391.3489 -4362.7364 329585.6008 -4391.3489 -4362.7364 LINE MINIMIZER BRACKET: DX 0.000101374 8.93712e-06 DU -0.0491927 0.00133038 DUDX -871.603 -15.0827 60.5351 PRESSURE: 2294 -4474.24 -88.4318 -65.6068 -88.4318 -4573.83 14.8575 -65.6068 14.8575 -4125 GPRESSURE: 2294 -4445.46 -86.6217 -64.1785 -91.625 -4542.98 17.7252 -60.5435 18.2116 -4099.89 ENERGY: 2294 2578.7216 3610.9633 5570.0416 10.0059 -90412.4005 2188.8530 0.0000 0.0000 0.0000 -76453.8151 0.0000 -76453.8151 -76453.8151 0.0000 -4391.0233 -4362.7777 329585.6008 -4391.0233 -4362.7777 LINE MINIMIZER BRACKET: DX 8.93712e-07 8.04341e-06 DU -0.0057377 0.00706808 DUDX -15.0827 -7.51251 60.5351 LINE MINIMIZER REDUCING GRADIENT FROM 7956.01 TO 7.95601 PRESSURE: 2295 -4473.52 -89.734 -63.5046 -89.734 -4578.55 14.3324 -63.5046 14.3324 -4117.78 GPRESSURE: 2295 -4444.13 -87.6601 -63.6525 -93.4019 -4545.66 17.7622 -59.3431 18.1092 -4090.79 ENERGY: 2295 2578.8050 3611.1558 5569.8666 9.9149 -90418.2541 2191.4492 0.0000 0.0000 0.0000 -76457.0627 0.0000 -76457.0627 -76457.0627 0.0000 -4389.9469 -4360.1928 329585.6008 -4389.9469 -4360.1928 PRESSURE: 2296 -4474.37 -91.1643 -61.3404 -91.1643 -4584.93 13.8273 -61.3404 13.8273 -4111.99 GPRESSURE: 2296 -4443.02 -88.8759 -63.0526 -95.3724 -4548.49 17.8185 -58.056 18.0245 -4081.8 ENERGY: 2296 2580.2461 3611.7268 5569.7156 9.8461 -90424.1448 2194.1748 0.0000 0.0000 0.0000 -76458.4353 0.0000 -76458.4353 -76458.4353 0.0000 -4390.4319 -4357.7692 329585.6008 -4390.4319 -4357.7692 PRESSURE: 2297 -4480.86 -93.8759 -56.8835 -93.8759 -4603.12 12.8281 -56.8835 12.8281 -4105.06 GPRESSURE: 2297 -4441.48 -91.3544 -61.6739 -99.3261 -4554.98 17.9624 -55.3034 17.8497 -4064.52 ENERGY: 2297 2587.1997 3614.0036 5569.4844 9.7755 -90436.2813 2200.0452 0.0000 0.0000 0.0000 -76455.7729 0.0000 -76455.7729 -76455.7729 0.0000 -4396.3436 -4353.6590 329585.6008 -4396.3436 -4353.6590 LINE MINIMIZER BRACKET: DX 0.000529929 0.00105986 DU -1.37267 2.66241 DUDX -4438.62 -911.498 6186.37 PRESSURE: 2298 -4474.89 -91.5233 -60.79 -91.5233 -4586.96 13.686 -60.79 13.686 -4110.67 GPRESSURE: 2298 -4442.78 -89.1873 -62.9162 -95.8845 -4549.32 17.8291 -57.7371 17.9955 -4079.4 ENERGY: 2298 2580.8585 3611.9426 5569.6795 9.8315 -90425.7333 2194.9233 0.0000 0.0000 0.0000 -76458.4980 0.0000 -76458.4980 -76458.4980 0.0000 -4390.8396 -4357.1667 329585.6008 -4390.8396 -4357.1667 LINE MINIMIZER BRACKET: DX 0.00014109 0.000918767 DU -0.0626199 2.72503 DUDX -911.498 29.3422 6186.37 PRESSURE: 2299 -4474.84 -91.4834 -60.8378 -91.4834 -4586.75 13.6942 -60.8378 13.6942 -4110.8 GPRESSURE: 2299 -4442.81 -89.1522 -62.9227 -95.8284 -4549.23 17.8221 -57.7625 17.9921 -4079.64 ENERGY: 2299 2580.7929 3611.9198 5569.6830 9.8329 -90425.5757 2194.8480 0.0000 0.0000 0.0000 -76458.4990 0.0000 -76458.4990 -76458.4990 0.0000 -4390.7955 -4357.2274 329585.6008 -4390.7955 -4357.2274 LINE MINIMIZER BRACKET: DX 0.000126981 1.4109e-05 DU -0.0636559 0.00103594 DUDX -911.498 -64.7348 29.3422 PRESSURE: 2300 -4474.85 -91.4921 -60.8307 -91.4921 -4586.8 13.6964 -60.8307 13.6964 -4110.76 GPRESSURE: 2300 -4442.8 -89.1597 -62.9252 -95.8409 -4549.25 17.8279 -57.7608 17.9973 -4079.58 TIMING: 2300 CPU: 23.4501, 0.00997586/step Wall: 23.4501, 0.00997588/step, 0.00471083 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 2580.8082 3611.9251 5569.6822 9.8326 -90425.6098 2194.8657 0.0000 0.0000 0.0000 -76458.4961 0.0000 -76458.4961 -76458.4961 0.0000 -4390.8024 -4357.2097 329585.6008 -4390.8024 -4357.2097 LINE MINIMIZER BRACKET: DX 0.000126981 3.30541e-06 DU -0.0636559 0.00289894 DUDX -911.498 -64.7348 -42.6314 PRESSURE: 2301 -4474.84 -91.4834 -60.8378 -91.4834 -4586.75 13.6942 -60.8378 13.6942 -4110.8 GPRESSURE: 2301 -4442.81 -89.1522 -62.9227 -95.8284 -4549.23 17.8221 -57.7625 17.9922 -4079.64 ENERGY: 2301 2580.7929 3611.9198 5569.6830 9.8329 -90425.5757 2194.8480 0.0000 0.0000 0.0000 -76458.4990 0.0000 -76458.4990 -76458.4990 0.0000 -4390.7955 -4357.2274 329585.6008 -4390.7955 -4357.2274 LINE MINIMIZER REDUCING GRADIENT FROM 10132.8 TO 10.1328 PRESSURE: 2302 -4451.48 -88.7997 -57.9277 -88.7997 -4561.93 14.5852 -57.9277 14.5852 -4094.02 GPRESSURE: 2302 -4439.14 -86.3037 -61.8066 -93.004 -4543.14 18.6832 -55.3774 17.9648 -4077.49 ENERGY: 2302 2574.8040 3610.7649 5569.4575 9.6977 -90424.4023 2197.4086 0.0000 0.0000 0.0000 -76462.2696 0.0000 -76462.2696 -76462.2696 0.0000 -4369.1402 -4353.2559 329585.6008 -4369.1402 -4353.2559 PRESSURE: 2303 -4430.15 -86.1154 -55.0229 -86.1154 -4539.3 15.448 -55.0229 15.448 -4079.3 GPRESSURE: 2303 -4435.79 -83.5478 -60.6617 -90.2696 -4537.29 19.5055 -52.9468 17.9035 -4075.73 ENERGY: 2303 2570.2306 3610.0005 5569.2549 9.6025 -90423.4237 2200.1435 0.0000 0.0000 0.0000 -76464.1917 0.0000 -76464.1917 -76464.1917 0.0000 -4349.5823 -4349.6037 329585.6008 -4349.5823 -4349.6037 PRESSURE: 2304 -4392.43 -80.7404 -49.2938 -80.7404 -4500.28 17.2354 -49.2938 17.2354 -4054.89 GPRESSURE: 2304 -4428.99 -78.3302 -58.3418 -85.0608 -4525.91 21.179 -48.0267 17.7875 -4072.21 ENERGY: 2304 2565.3370 3609.6469 5568.9198 9.5316 -90421.3285 2206.1836 0.0000 0.0000 0.0000 -76461.7096 0.0000 -76461.7096 -76461.7096 0.0000 -4315.8644 -4342.3711 329585.6008 -4315.8644 -4342.3711 LINE MINIMIZER BRACKET: DX 0.000467092 0.000934185 DU -1.92207 2.48212 DUDX -5898.17 -1642.01 6974.17 PRESSURE: 2305 -4422.36 -85.0688 -53.9604 -85.0688 -4531.19 15.7521 -53.9604 15.7521 -4074.11 GPRESSURE: 2305 -4434.43 -82.4994 -60.2584 -89.2288 -4535.06 19.7938 -52.0543 17.8479 -4075.06 ENERGY: 2305 2568.8575 3609.8119 5569.1837 9.5766 -90423.0085 2201.2365 0.0000 0.0000 0.0000 -76464.3423 0.0000 -76464.3423 -76464.3423 0.0000 -4342.5545 -4348.1838 329585.6008 -4342.5545 -4348.1838 LINE MINIMIZER BRACKET: DX 0.000178406 0.000755778 DU -0.150647 2.63277 DUDX -1642.01 -8.54895 6974.17 LINE MINIMIZER REDUCING GRADIENT FROM 9539.58 TO 9.53958 PRESSURE: 2306 -4412.62 -87.5836 -53.0297 -87.5836 -4522.13 12.7542 -53.0297 12.7542 -4064.24 GPRESSURE: 2306 -4432.84 -85.7262 -58.5554 -91.3527 -4534.43 16.4973 -49.8949 14.4628 -4069.4 ENERGY: 2306 2567.3865 3609.6584 5569.0007 9.4718 -90426.5701 2203.2779 0.0000 0.0000 0.0000 -76467.7749 0.0000 -76467.7749 -76467.7749 0.0000 -4332.9952 -4345.5543 329585.6008 -4332.9952 -4345.5543 PRESSURE: 2307 -4404.7 -90.1874 -52.0545 -90.1874 -4515.23 9.75681 -52.0545 9.75681 -4056.2 GPRESSURE: 2307 -4431.43 -89.1463 -56.7951 -93.6509 -4534.02 13.1957 -47.658 11.0681 -4063.94 ENERGY: 2307 2567.5358 3609.9137 5568.8423 9.3971 -90430.2272 2205.4980 0.0000 0.0000 0.0000 -76469.0402 0.0000 -76469.0402 -76469.0402 0.0000 -4325.3766 -4343.1296 329585.6008 -4325.3766 -4343.1296 PRESSURE: 2308 -4394.14 -95.356 -50.0439 -95.356 -4507.37 3.78832 -50.0439 3.78832 -4045.62 GPRESSURE: 2308 -4428.96 -96.2267 -53.1777 -98.4735 -4533.32 6.61599 -43.0735 4.2735 -4053.58 ENERGY: 2308 2572.7215 3611.6543 5568.6019 9.3395 -90437.6467 2210.5216 0.0000 0.0000 0.0000 -76464.8079 0.0000 -76464.8079 -76464.8079 0.0000 -4315.7066 -4338.6189 329585.6008 -4315.7066 -4338.6189 LINE MINIMIZER BRACKET: DX 0.000478028 0.000956057 DU -1.26536 4.23236 DUDX -4960.27 -345.483 9019.17 PRESSURE: 2309 -4403.26 -90.714 -51.852 -90.714 -4514.08 9.16865 -51.852 9.16865 -4054.79 GPRESSURE: 2309 -4431.1 -89.8486 -56.4349 -94.1283 -4533.93 12.5495 -47.2029 10.3987 -4062.84 ENERGY: 2309 2567.7606 3610.0139 5568.8136 9.3858 -90430.9322 2205.9644 0.0000 0.0000 0.0000 -76468.9938 0.0000 -76468.9938 -76468.9938 0.0000 -4324.0406 -4342.6241 329585.6008 -4324.0406 -4342.6241 LINE MINIMIZER BRACKET: DX 0.000478028 9.56057e-05 DU -1.26536 0.0464863 DUDX -4960.27 -345.483 582.289 PRESSURE: 2310 -4404.39 -90.2945 -52.0077 -90.2945 -4515 9.63829 -52.0077 9.63829 -4055.91 GPRESSURE: 2310 -4431.36 -89.2893 -56.7147 -93.7474 -4534.02 13.0644 -47.5595 10.9319 -4063.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2567.5772 3609.9332 5568.8363 9.3947 -90430.3791 2205.5942 0.0000 0.0000 0.0000 -76469.0435 0.0000 -76469.0435 -76469.0435 0.0000 -4325.0995 -4343.0301 329585.6008 -4325.0995 -4343.0301 LINE MINIMIZER BRACKET: DX 1.98567e-05 7.57489e-05 DU -0.00329888 0.0497851 DUDX -345.483 -152.984 582.289 PRESSURE: 2311 -4404.29 -90.3407 -51.9856 -90.3407 -4514.9 9.59748 -51.9856 9.59748 -4055.8 GPRESSURE: 2311 -4431.35 -89.3494 -56.68 -93.7899 -4534.01 13.0192 -47.5168 10.8849 -4063.64 ENERGY: 2311 2567.5937 3609.9408 5568.8340 9.3937 -90430.4403 2205.6310 0.0000 0.0000 0.0000 -76469.0470 0.0000 -76469.0470 -76469.0470 0.0000 -4324.9985 -4342.9960 329585.6008 -4324.9985 -4342.9960 LINE MINIMIZER BRACKET: DX 7.57489e-06 6.81741e-05 DU -0.00347099 0.0532561 DUDX -152.984 -79.5513 582.289 PRESSURE: 2312 -4404.17 -90.3764 -51.9743 -90.3764 -4514.81 9.56074 -51.9743 9.56074 -4055.7 GPRESSURE: 2312 -4431.31 -89.3978 -56.658 -93.8221 -4533.99 12.9783 -47.4874 10.8429 -4063.55 ENERGY: 2312 2567.6089 3609.9478 5568.8319 9.3929 -90430.4820 2205.6642 0.0000 0.0000 0.0000 -76469.0364 0.0000 -76469.0364 -76469.0364 0.0000 -4324.8923 -4342.9500 329585.6008 -4324.8923 -4342.9500 LINE MINIMIZER BRACKET: DX 7.57489e-06 6.81741e-06 DU -0.00347099 0.0106534 DUDX -152.984 -79.5513 -13.3482 PRESSURE: 2313 -4404.29 -90.3407 -51.9856 -90.3407 -4514.9 9.59748 -51.9856 9.59748 -4055.8 GPRESSURE: 2313 -4431.35 -89.3494 -56.68 -93.7899 -4534.01 13.0193 -47.5168 10.8849 -4063.64 ENERGY: 2313 2567.5937 3609.9408 5568.8340 9.3937 -90430.4403 2205.6310 0.0000 0.0000 0.0000 -76469.0470 0.0000 -76469.0470 -76469.0470 0.0000 -4324.9985 -4342.9960 329585.6008 -4324.9985 -4342.9960 LINE MINIMIZER REDUCING GRADIENT FROM 8226.31 TO 8.22631 PRESSURE: 2314 -4414.38 -90.3131 -50.8623 -90.3131 -4529.36 10.3236 -50.8623 10.3236 -4063.14 GPRESSURE: 2314 -4427.6 -89.8753 -55.5624 -93.536 -4536.59 12.6721 -47.0324 11.3321 -4061.08 ENERGY: 2314 2572.0393 3610.6238 5568.7240 9.3206 -90441.1757 2208.1024 0.0000 0.0000 0.0000 -76472.3657 0.0000 -76472.3657 -76472.3657 0.0000 -4335.6263 -4341.7557 329585.6008 -4335.6263 -4341.7557 PRESSURE: 2315 -4425.98 -90.1585 -49.7872 -90.1585 -4545.62 11.0625 -49.7872 11.0625 -4072.14 GPRESSURE: 2315 -4423.93 -90.3468 -54.4493 -93.218 -4539.3 12.316 -46.5488 11.7768 -4058.78 ENERGY: 2315 2577.6830 3611.6216 5568.6352 9.2746 -90452.0001 2210.7247 0.0000 0.0000 0.0000 -76474.0611 0.0000 -76474.0611 -76474.0611 0.0000 -4347.9146 -4340.6700 329585.6008 -4347.9146 -4340.6700 PRESSURE: 2316 -4453.56 -89.7226 -47.5948 -89.7226 -4583.69 12.5841 -47.5948 12.5841 -4094.75 GPRESSURE: 2316 -4416.72 -91.3771 -52.0598 -92.6678 -4545.16 11.5674 -45.4001 12.6128 -4054.61 ENERGY: 2316 2592.5745 3614.5630 5568.5216 9.2644 -90473.8257 2216.4555 0.0000 0.0000 0.0000 -76472.4466 0.0000 -76472.4466 -76472.4466 0.0000 -4377.3354 -4338.8275 329585.6008 -4377.3354 -4338.8275 LINE MINIMIZER BRACKET: DX 0.000512222 0.00102444 DU -1.69536 1.61445 DUDX -5001.82 -1760.02 4798.45 PRESSURE: 2317 -4432.69 -90.0461 -49.232 -90.0461 -4554.92 11.4594 -49.232 11.4594 -4077.47 GPRESSURE: 2317 -4422.01 -90.5962 -53.8618 -93.0451 -4540.77 12.1217 -46.2835 12.0029 -4057.58 ENERGY: 2317 2581.1440 3612.2750 5568.5969 9.2613 -90457.7146 2212.1717 0.0000 0.0000 0.0000 -76474.2656 0.0000 -76474.2656 -76474.2656 0.0000 -4355.0263 -4340.1194 329585.6008 -4355.0263 -4340.1194 LINE MINIMIZER BRACKET: DX 0.000270244 0.0007542 DU -0.204528 1.81898 DUDX -1760.02 -40.5555 4798.45 PRESSURE: 2318 -4434.61 -89.9992 -49.0468 -89.9992 -4557.61 11.5775 -49.0468 11.5775 -4079.04 GPRESSURE: 2318 -4421.45 -90.6532 -53.6632 -92.9851 -4541.19 12.0747 -46.1771 12.0715 -4057.26 ENERGY: 2318 2582.1696 3612.4730 5568.5873 9.2590 -90459.3076 2212.5837 0.0000 0.0000 0.0000 -76474.2351 0.0000 -76474.2351 -76474.2351 0.0000 -4357.0859 -4339.9669 329585.6008 -4357.0859 -4339.9669 LINE MINIMIZER BRACKET: DX 0.000270244 7.542e-05 DU -0.204528 0.0304844 DUDX -1760.02 -40.5555 440.551 PRESSURE: 2319 -4432.92 -90.0384 -49.2118 -90.0384 -4555.2 11.4631 -49.2118 11.4631 -4077.63 GPRESSURE: 2319 -4421.99 -90.5985 -53.841 -93.0358 -4540.82 12.1091 -46.2707 12.0014 -4057.55 ENERGY: 2319 2581.2454 3612.2945 5568.5959 9.2610 -90457.8890 2212.2128 0.0000 0.0000 0.0000 -76474.2793 0.0000 -76474.2793 -76474.2793 0.0000 -4355.2484 -4340.1215 329585.6008 -4355.2484 -4340.1215 LINE MINIMIZER BRACKET: DX 7.542e-06 6.7878e-05 DU -0.0137245 0.0442088 DUDX -40.5555 7.50806 440.551 LINE MINIMIZER REDUCING GRADIENT FROM 9925.64 TO 9.92564 PRESSURE: 2320 -4439.51 -88.7059 -48.3265 -88.7059 -4558.77 12.7509 -48.3265 12.7509 -4078.29 GPRESSURE: 2320 -4422.23 -89.7563 -52.4011 -91.8623 -4539.42 12.3173 -44.8955 12.583 -4055.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2581.0272 3612.4487 5568.5153 9.2957 -90464.0057 2214.9099 0.0000 0.0000 0.0000 -76477.8089 0.0000 -76477.8089 -76477.8089 0.0000 -4358.8579 -4339.0067 329585.6008 -4358.8579 -4339.0067 PRESSURE: 2321 -4447.83 -87.3715 -47.5276 -87.3715 -4564.72 14.0423 -47.5276 14.0423 -4080.9 GPRESSURE: 2321 -4422.5 -88.9987 -51.0001 -90.7728 -4538.35 12.4942 -43.5416 13.1374 -4053.45 ENERGY: 2321 2582.2101 3612.9846 5568.4616 9.3692 -90470.2310 2217.7940 0.0000 0.0000 0.0000 -76479.4114 0.0000 -76479.4114 -76479.4114 0.0000 -4364.4841 -4338.0979 329585.6008 -4364.4841 -4338.0979 PRESSURE: 2322 -4470.18 -84.5538 -46.0533 -84.5538 -4583.2 16.7246 -46.0533 16.7246 -4091.7 GPRESSURE: 2322 -4423.67 -87.6187 -48.1548 -88.7072 -4536.56 12.8612 -40.7587 14.2582 -4050.17 ENERGY: 2322 2588.7896 3615.2024 5568.4339 9.6349 -90482.9568 2224.1616 0.0000 0.0000 0.0000 -76476.7344 0.0000 -76476.7344 -76476.7344 0.0000 -4381.6958 -4336.7997 329585.6008 -4381.6958 -4336.7997 LINE MINIMIZER BRACKET: DX 0.000460193 0.000920386 DU -1.60252 2.67706 DUDX -5654.11 -1361.09 7324.33 PRESSURE: 2323 -4450.95 -86.9141 -47.2682 -86.9141 -4567.09 14.4297 -47.2682 14.4297 -4082.09 GPRESSURE: 2323 -4422.7 -88.7472 -50.5385 -90.414 -4538.05 12.5189 -43.0892 13.2847 -4052.84 ENERGY: 2323 2582.8820 3613.2357 5568.4501 9.4009 -90472.2477 2218.7542 0.0000 0.0000 0.0000 -76479.5248 0.0000 -76479.5248 -76479.5248 0.0000 -4366.7114 -4337.8622 329585.6008 -4366.7114 -4337.8622 LINE MINIMIZER BRACKET: DX 0.0001467 0.000773686 DU -0.11337 2.79042 DUDX -1361.09 13.8921 7324.33 PRESSURE: 2324 -4450.62 -86.9539 -47.2855 -86.9539 -4566.85 14.3841 -47.2855 14.3841 -4081.98 GPRESSURE: 2324 -4422.67 -88.7662 -50.5756 -90.4433 -4538.09 12.5094 -43.1258 13.2623 -4052.92 ENERGY: 2324 2582.8084 3613.2088 5568.4511 9.3976 -90472.0488 2218.6573 0.0000 0.0000 0.0000 -76479.5257 0.0000 -76479.5257 -76479.5257 0.0000 -4366.4834 -4337.8890 329585.6008 -4366.4834 -4337.8890 LINE MINIMIZER BRACKET: DX 0.00013203 1.467e-05 DU -0.114265 0.000895763 DUDX -1361.09 -123.768 13.8921 PRESSURE: 2325 -4450.73 -86.9444 -47.2787 -86.9444 -4566.94 14.4017 -47.2787 14.4017 -4082.02 GPRESSURE: 2325 -4422.68 -88.7632 -50.5625 -90.4375 -4538.08 12.5148 -43.1125 13.2714 -4052.89 ENERGY: 2325 2582.8329 3613.2177 5568.4508 9.3987 -90472.1196 2218.6897 0.0000 0.0000 0.0000 -76479.5299 0.0000 -76479.5299 -76479.5299 0.0000 -4366.5645 -4337.8851 329585.6008 -4366.5645 -4337.8851 LINE MINIMIZER BRACKET: DX 4.91176e-06 9.7582e-06 DU -0.00416037 0.00505614 DUDX -123.768 -77.741 13.8921 PRESSURE: 2326 -4450.76 -86.9424 -47.2774 -86.9424 -4566.95 14.4062 -47.2774 14.4062 -4082.03 GPRESSURE: 2326 -4422.69 -88.7626 -50.5597 -90.4362 -4538.07 12.517 -43.1098 13.2746 -4052.89 ENERGY: 2326 2582.8377 3613.2195 5568.4507 9.3989 -90472.1321 2218.6961 0.0000 0.0000 0.0000 -76479.5290 0.0000 -76479.5290 -76479.5290 0.0000 -4366.5787 -4337.8824 329585.6008 -4366.5787 -4337.8824 LINE MINIMIZER BRACKET: DX 4.91176e-06 9.7582e-07 DU -0.00416037 0.000837854 DUDX -123.768 -77.741 -68.5607 PRESSURE: 2327 -4450.73 -86.9444 -47.2787 -86.9444 -4566.94 14.4017 -47.2787 14.4017 -4082.02 GPRESSURE: 2327 -4422.68 -88.7631 -50.5625 -90.4375 -4538.08 12.5148 -43.1125 13.2714 -4052.89 ENERGY: 2327 2582.8329 3613.2177 5568.4508 9.3987 -90472.1196 2218.6897 0.0000 0.0000 0.0000 -76479.5299 0.0000 -76479.5299 -76479.5299 0.0000 -4366.5645 -4337.8851 329585.6008 -4366.5645 -4337.8851 LINE MINIMIZER REDUCING GRADIENT FROM 8886.13 TO 8.88613 PRESSURE: 2328 -4433.37 -89.8294 -52.5851 -89.8294 -4549.01 13.6341 -52.5851 13.6341 -4059.72 GPRESSURE: 2328 -4419.16 -92.0689 -53.4617 -93.7599 -4535.45 12.8796 -46.0475 14.23 -4045.49 ENERGY: 2328 2576.6491 3611.4135 5568.3088 9.4868 -90469.1909 2220.4017 0.0000 0.0000 0.0000 -76482.9310 0.0000 -76482.9310 -76482.9310 0.0000 -4347.3667 -4333.3691 329585.6008 -4347.3667 -4333.3691 PRESSURE: 2329 -4417.61 -92.5762 -57.9376 -92.5762 -4533.1 12.9563 -57.9376 12.9563 -4038.93 GPRESSURE: 2329 -4415.71 -95.2863 -56.3648 -97.0111 -4533 13.3005 -48.9504 15.238 -4038.08 ENERGY: 2329 2571.8927 3609.9656 5568.1868 9.6031 -90466.2499 2222.2727 0.0000 0.0000 0.0000 -76484.3290 0.0000 -76484.3290 -76484.3290 0.0000 -4329.8788 -4328.9269 329585.6008 -4329.8788 -4328.9269 PRESSURE: 2330 -4391.12 -97.8249 -68.8548 -97.8249 -4507.01 11.7604 -68.8548 11.7604 -4002.1 GPRESSURE: 2330 -4409.19 -101.636 -62.2359 -103.447 -4528.21 14.2069 -54.8071 17.3132 -4023.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2566.6644 3608.1383 5568.0029 9.9204 -90460.3853 2226.5155 0.0000 0.0000 0.0000 -76481.1438 0.0000 -76481.1438 -76481.1438 0.0000 -4300.0762 -4320.2892 329585.6008 -4300.0762 -4320.2892 LINE MINIMIZER BRACKET: DX 0.000486324 0.000972647 DU -1.39803 3.1852 DUDX -4901.08 -905.234 7142.72 PRESSURE: 2331 -4414.37 -93.1555 -59.1341 -93.1555 -4529.84 12.8418 -59.1341 12.8418 -4034.56 GPRESSURE: 2331 -4414.93 -95.9735 -57.0214 -97.7086 -4532.4 13.4185 -49.6105 15.4854 -4036.41 ENERGY: 2331 2571.0506 3609.6989 5568.1630 9.6320 -90465.5604 2222.6994 0.0000 0.0000 0.0000 -76484.3164 0.0000 -76484.3164 -76484.3164 0.0000 -4326.2564 -4327.9133 329585.6008 -4326.2564 -4327.9133 LINE MINIMIZER BRACKET: DX 0.000486324 0.00010532 DU -1.39803 0.0126273 DUDX -4901.08 -905.234 -37.2242 PRESSURE: 2332 -4417.61 -92.5762 -57.9376 -92.5762 -4533.1 12.9563 -57.9376 12.9563 -4038.93 GPRESSURE: 2332 -4415.71 -95.2863 -56.3648 -97.0111 -4533 13.3005 -48.9504 15.238 -4038.08 ENERGY: 2332 2571.8927 3609.9656 5568.1868 9.6031 -90466.2499 2222.2727 0.0000 0.0000 0.0000 -76484.3290 0.0000 -76484.3290 -76484.3290 0.0000 -4329.8788 -4328.9269 329585.6008 -4329.8788 -4328.9269 LINE MINIMIZER REDUCING GRADIENT FROM 7596.35 TO 7.59635 PRESSURE: 2333 -4409.16 -89.8823 -58.0279 -89.8823 -4523.54 12.0818 -58.0279 12.0818 -4032.78 GPRESSURE: 2333 -4413.57 -93.1588 -56.7384 -94.0822 -4530.31 13.3148 -48.8732 16.1381 -4038.36 ENERGY: 2333 2569.6574 3609.0415 5567.9791 9.6152 -90467.6599 2223.7447 0.0000 0.0000 0.0000 -76487.6220 0.0000 -76487.6220 -76487.6220 0.0000 -4321.8266 -4327.4132 329585.6008 -4321.8266 -4327.4132 PRESSURE: 2334 -4402.16 -87.1883 -58.0236 -87.1883 -4515.61 11.3184 -58.0236 11.3184 -4027.92 GPRESSURE: 2334 -4411.69 -91.0808 -56.9807 -91.2017 -4527.75 13.4012 -48.6628 17.1067 -4038.73 ENERGY: 2334 2568.4338 3608.4310 5567.7929 9.6556 -90469.1478 2225.3375 0.0000 0.0000 0.0000 -76489.4970 0.0000 -76489.4970 -76489.4970 0.0000 -4315.2296 -4326.0551 329585.6008 -4315.2296 -4326.0551 PRESSURE: 2335 -4392.27 -81.9287 -58.1735 -81.9287 -4504.67 9.79145 -58.1735 9.79145 -4022.36 GPRESSURE: 2335 -4408.36 -87.1962 -57.507 -85.7154 -4523.09 13.485 -48.2801 18.9007 -4040.02 ENERGY: 2335 2569.0217 3608.1515 5567.4857 9.8216 -90472.3960 2228.9001 0.0000 0.0000 0.0000 -76489.0156 0.0000 -76489.0156 -76489.0156 0.0000 -4306.4352 -4323.8251 329585.6008 -4306.4352 -4323.8251 LINE MINIMIZER BRACKET: DX 0.000543664 0.00108733 DU -1.87498 0.481472 DUDX -4908.22 -2214.13 3204.92 PRESSURE: 2336 -4397.38 -85.0014 -58.0556 -85.0014 -4510.3 10.637 -58.0556 10.637 -4024.95 GPRESSURE: 2336 -4410.23 -89.444 -57.1887 -88.8987 -4525.79 13.4059 -48.4848 17.8298 -4039.21 ENERGY: 2336 2568.1866 3608.1619 5567.6544 9.7109 -90470.4781 2226.7597 0.0000 0.0000 0.0000 -76490.0046 0.0000 -76490.0046 -76490.0046 0.0000 -4310.8777 -4325.0748 329585.6008 -4310.8777 -4325.0748 LINE MINIMIZER BRACKET: DX 0.000453057 0.000634271 DU -0.507622 0.989094 DUDX -2214.13 38.26 3204.92 PRESSURE: 2337 -4397.8 -85.2378 -58.0493 -85.2378 -4510.76 10.7032 -58.0493 10.7032 -4025.23 GPRESSURE: 2337 -4410.36 -89.6218 -57.1656 -89.1454 -4525.95 13.4054 -48.5021 17.755 -4039.17 ENERGY: 2337 2568.1797 3608.1790 5567.6676 9.7045 -90470.3384 2226.6135 0.0000 0.0000 0.0000 -76489.9941 0.0000 -76489.9941 -76489.9941 0.0000 -4311.2625 -4325.1638 329585.6008 -4311.2625 -4325.1638 LINE MINIMIZER BRACKET: DX 4.53057e-05 0.000634271 DU -0.0105346 0.989094 DUDX -187.279 38.26 3204.92 PRESSURE: 2338 -4397.41 -85.0254 -58.0547 -85.0254 -4510.34 10.6501 -58.0547 10.6501 -4024.98 GPRESSURE: 2338 -4410.23 -89.4619 -57.1871 -88.9237 -4525.8 13.4127 -48.4862 17.8285 -4039.2 ENERGY: 2338 2568.1856 3608.1635 5567.6557 9.7103 -90470.4570 2226.7450 0.0000 0.0000 0.0000 -76489.9969 0.0000 -76489.9969 -76489.9969 0.0000 -4310.9073 -4325.0755 329585.6008 -4310.9073 -4325.0755 LINE MINIMIZER BRACKET: DX 4.53057e-06 0.000634271 DU -0.00777288 0.989094 DUDX 15.6669 38.26 3204.92 PRESSURE: 2339 -4397.38 -85.0014 -58.0556 -85.0014 -4510.3 10.637 -58.0556 10.637 -4024.95 GPRESSURE: 2339 -4410.23 -89.4439 -57.1887 -88.8987 -4525.79 13.4059 -48.4848 17.8298 -4039.21 ENERGY: 2339 2568.1866 3608.1619 5567.6544 9.7109 -90470.4782 2226.7597 0.0000 0.0000 0.0000 -76490.0047 0.0000 -76490.0047 -76490.0047 0.0000 -4310.8777 -4325.0748 329585.6008 -4310.8777 -4325.0748 LINE MINIMIZER REDUCING GRADIENT FROM 10746.8 TO 10.7468 PRESSURE: 2340 -4413.68 -88.5016 -58.8535 -88.5016 -4527.46 12.882 -58.8535 12.882 -4034.12 GPRESSURE: 2340 -4411.77 -92.9278 -59.1027 -91.221 -4527.88 14.8396 -49.0494 19.0594 -4037.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2571.8319 3609.4600 5567.4716 9.6506 -90481.2273 2229.0191 0.0000 0.0000 0.0000 -76493.7940 0.0000 -76493.7940 -76493.7940 0.0000 -4325.0858 -4325.7296 329585.6008 -4325.0858 -4325.7296 PRESSURE: 2341 -4431.85 -91.9178 -59.7455 -91.9178 -4547.01 15.2517 -59.7455 15.2517 -4045.4 GPRESSURE: 2341 -4413.29 -96.382 -61.061 -93.5262 -4530.09 16.3435 -49.6432 20.3586 -4036.15 ENERGY: 2341 2576.9321 3611.1876 5567.3152 9.6216 -90492.0018 2231.4737 0.0000 0.0000 0.0000 -76495.4716 0.0000 -76495.4716 -76495.4716 0.0000 -4341.4199 -4326.5065 329585.6008 -4341.4199 -4326.5065 PRESSURE: 2342 -4474.35 -98.8512 -61.5212 -98.8512 -4593.2 20.115 -61.5212 20.115 -4074.25 GPRESSURE: 2342 -4416.76 -103.558 -64.8623 -98.4105 -4534.75 19.3818 -50.7092 22.9416 -4034.12 ENERGY: 2342 2591.5367 3615.9283 5567.0811 9.6574 -90513.7631 2237.0020 0.0000 0.0000 0.0000 -76492.5576 0.0000 -76492.5576 -76492.5576 0.0000 -4380.6003 -4328.5417 329585.6008 -4380.6003 -4328.5417 LINE MINIMIZER BRACKET: DX 0.000448941 0.000897883 DU -1.67764 2.91406 DUDX -6108.87 -1436.82 8049.16 PRESSURE: 2343 -4437.81 -93.0453 -59.9973 -93.0453 -4553.48 16.0094 -59.9973 16.0094 -4049.25 GPRESSURE: 2343 -4413.76 -97.5341 -61.636 -94.3308 -4530.78 16.8297 -49.7974 20.7763 -4035.74 ENERGY: 2343 2578.7902 3611.8037 5567.2725 9.6190 -90495.3038 2232.2672 0.0000 0.0000 0.0000 -76495.5512 0.0000 -76495.5512 -76495.5512 0.0000 -4346.8465 -4326.7577 329585.6008 -4346.8465 -4326.7577 LINE MINIMIZER BRACKET: DX 0.000137763 0.00076012 DU -0.0796033 2.99366 DUDX -1436.82 5.29311 8049.16 LINE MINIMIZER REDUCING GRADIENT FROM 9407.39 TO 9.40739 PRESSURE: 2344 -4440.03 -93.3502 -61.9745 -93.3502 -4553.82 16.003 -61.9745 16.003 -4052.36 GPRESSURE: 2344 -4408.67 -97.4872 -64.1878 -93.5223 -4523.88 15.9561 -52.3916 20.3912 -4034.1 ENERGY: 2344 2580.6150 3612.4241 5567.1525 9.4649 -90502.6805 2234.0651 0.0000 0.0000 0.0000 -76498.9589 0.0000 -76498.9589 -76498.9589 0.0000 -4348.7392 -4322.2192 329585.6008 -4348.7392 -4322.2192 PRESSURE: 2345 -4444.27 -93.7864 -64.0759 -93.7864 -4556.41 16.0244 -64.0759 16.0244 -4057.2 GPRESSURE: 2345 -4403.88 -97.617 -66.7931 -92.8903 -4517.22 15.0705 -55.032 19.9816 -4032.54 ENERGY: 2345 2584.0648 3613.4525 5567.0543 9.3423 -90510.1467 2236.0525 0.0000 0.0000 0.0000 -76500.1802 0.0000 -76500.1802 -76500.1802 0.0000 -4352.6242 -4317.8800 329585.6008 -4352.6242 -4317.8800 PRESSURE: 2346 -4457.96 -94.8601 -68.5013 -94.8601 -4567.7 16.3631 -68.5013 16.3631 -4072.09 GPRESSURE: 2346 -4394.34 -98.206 -72.0154 -91.9425 -4504 13.4728 -60.3302 19.3233 -4029.67 ENERGY: 2346 2595.8523 3616.7313 5566.9238 9.1903 -90524.9774 2240.6237 0.0000 0.0000 0.0000 -76495.6560 0.0000 -76495.6560 -76495.6560 0.0000 -4365.9145 -4309.3363 329585.6008 -4365.9145 -4309.3363 LINE MINIMIZER BRACKET: DX 0.000480559 0.000961119 DU -1.22133 4.52423 DUDX -4754.87 -87.9305 9321.16 PRESSURE: 2347 -4445.24 -93.8798 -64.5032 -93.8798 -4557.17 16.0921 -64.5032 16.0921 -4058.34 GPRESSURE: 2347 -4402.85 -97.656 -67.3133 -92.7743 -4515.89 14.9508 -55.5558 19.9584 -4032.19 ENERGY: 2347 2584.9499 3613.7071 5567.0374 9.3216 -90511.6028 2236.4733 0.0000 0.0000 0.0000 -76500.1135 0.0000 -76500.1135 -76500.1135 0.0000 -4353.5835 -4316.9781 329585.6008 -4353.5835 -4316.9781 LINE MINIMIZER BRACKET: DX 0.000480559 9.61119e-05 DU -1.22133 0.0667008 DUDX -4754.87 -87.9305 847.544 PRESSURE: 2348 -4444.35 -93.8003 -64.1173 -93.8003 -4556.47 16.0343 -64.1173 16.0343 -4057.31 GPRESSURE: 2348 -4403.77 -97.625 -66.8443 -92.8838 -4517.08 15.0622 -55.0832 19.9823 -4032.5 ENERGY: 2348 2584.1504 3613.4772 5567.0526 9.3402 -90510.2860 2236.0942 0.0000 0.0000 0.0000 -76500.1714 0.0000 -76500.1714 -76500.1714 0.0000 -4352.7092 -4317.7826 329585.6008 -4352.7092 -4317.7826 LINE MINIMIZER BRACKET: DX 0.000480559 9.61119e-06 DU -1.22133 0.0088833 DUDX -4754.87 -87.9305 5.60023 LINE MINIMIZER REDUCING GRADIENT FROM 8970.78 TO 8.97078 PRESSURE: 2349 -4425.07 -93.7703 -60.9559 -93.7703 -4535.74 14.8303 -60.9559 14.8303 -4044.97 GPRESSURE: 2349 -4401.94 -98.1414 -63.2758 -92.8167 -4513.15 13.0777 -53.2853 19.4858 -4030.22 ENERGY: 2349 2579.9500 3612.2897 5566.9897 9.2685 -90509.7460 2237.6956 0.0000 0.0000 0.0000 -76503.5524 0.0000 -76503.5524 -76503.5524 0.0000 -4335.2605 -4315.1038 329585.6008 -4335.2605 -4315.1038 PRESSURE: 2350 -4407.46 -93.8007 -57.9292 -93.8007 -4516.94 13.7479 -57.9292 13.7479 -4034.28 GPRESSURE: 2350 -4400.15 -98.7637 -59.7799 -92.8606 -4509.27 11.1978 -51.5538 19.0854 -4028.03 TIMING: 2350 CPU: 23.935, 0.00969836/step Wall: 23.935, 0.00969836/step, 0.00444508 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350 2577.1421 3611.4611 5566.9530 9.2512 -90509.1833 2239.4869 0.0000 0.0000 0.0000 -76504.8890 0.0000 -76504.8890 -76504.8890 0.0000 -4319.5595 -4312.4826 329585.6008 -4319.5595 -4312.4826 PRESSURE: 2351 -4377.41 -93.7845 -51.8526 -93.7845 -4485.28 11.8727 -51.8526 11.8727 -4018.09 GPRESSURE: 2351 -4396.87 -100.043 -52.5742 -92.9806 -4501.82 7.65852 -47.8591 18.4749 -4024.08 ENERGY: 2351 2575.6925 3610.8821 5566.9582 9.3781 -90508.1687 2243.6612 0.0000 0.0000 0.0000 -76501.5965 0.0000 -76501.5965 -76501.5965 0.0000 -4293.5919 -4307.5919 329585.6008 -4293.5919 -4307.5919 LINE MINIMIZER BRACKET: DX 0.000487728 0.000975456 DU -1.3366 3.29248 DUDX -4889.73 -807.087 7388.03 PRESSURE: 2352 -4404.15 -93.8086 -57.3199 -93.8086 -4513.39 13.5579 -57.3199 13.5579 -4032.35 GPRESSURE: 2352 -4399.82 -98.8952 -59.0679 -92.8785 -4508.48 10.8448 -51.197 19.0276 -4027.6 ENERGY: 2352 2576.7472 3611.3384 5566.9488 9.2543 -90509.0715 2239.8684 0.0000 0.0000 0.0000 -76504.9143 0.0000 -76504.9143 -76504.9143 0.0000 -4316.6328 -4311.9695 329585.6008 -4316.6328 -4311.9695 LINE MINIMIZER BRACKET: DX 9.75456e-05 0.000877911 DU -0.0253025 3.31778 DUDX -807.087 9.75956 7388.03 PRESSURE: 2353 -4404.48 -93.8061 -57.372 -93.8061 -4513.73 13.5758 -57.372 13.5758 -4032.53 GPRESSURE: 2353 -4399.85 -98.8797 -59.1301 -92.8754 -4508.54 10.8792 -51.2239 19.0317 -4027.63 ENERGY: 2353 2576.7842 3611.3500 5566.9492 9.2539 -90509.0723 2239.8299 0.0000 0.0000 0.0000 -76504.9051 0.0000 -76504.9051 -76504.9051 0.0000 -4316.9102 -4312.0087 329585.6008 -4316.9102 -4312.0087 LINE MINIMIZER BRACKET: DX 9.75456e-06 0.000877911 DU -0.00919617 3.31778 DUDX -72.0618 9.75956 7388.03 PRESSURE: 2354 -4404.18 -93.8043 -57.322 -93.8043 -4513.42 13.5564 -57.322 13.5564 -4032.37 GPRESSURE: 2354 -4399.82 -98.8896 -59.0711 -92.8742 -4508.49 10.8452 -51.1966 19.0245 -4027.61 ENERGY: 2354 2576.7509 3611.3396 5566.9488 9.2542 -90509.0694 2239.8646 0.0000 0.0000 0.0000 -76504.9113 0.0000 -76504.9113 -76504.9113 0.0000 -4316.6580 -4311.9708 329585.6008 -4316.6580 -4311.9708 LINE MINIMIZER BRACKET: DX 9.75456e-07 0.000877911 DU -0.00306484 3.31778 DUDX 1.52582 9.75956 7388.03 PRESSURE: 2355 -4404.15 -93.8086 -57.3199 -93.8086 -4513.39 13.5579 -57.3199 13.5579 -4032.35 GPRESSURE: 2355 -4399.82 -98.8951 -59.0679 -92.8785 -4508.48 10.8448 -51.197 19.0276 -4027.6 ENERGY: 2355 2576.7472 3611.3384 5566.9488 9.2543 -90509.0714 2239.8684 0.0000 0.0000 0.0000 -76504.9143 0.0000 -76504.9143 -76504.9143 0.0000 -4316.6328 -4311.9695 329585.6008 -4316.6328 -4311.9695 LINE MINIMIZER REDUCING GRADIENT FROM 8549.83 TO 8.54983 PRESSURE: 2356 -4388.48 -91.4285 -57.8599 -91.4285 -4497.81 14.1462 -57.8599 14.1462 -4018.5 GPRESSURE: 2356 -4399.4 -96.298 -59.659 -90.6258 -4507.13 9.73073 -53.0693 18.4279 -4022.46 ENERGY: 2356 2573.0015 3610.2127 5566.8621 9.3506 -90509.0242 2241.3443 0.0000 0.0000 0.0000 -76508.2531 0.0000 -76508.2531 -76508.2531 0.0000 -4301.5972 -4309.6615 329585.6008 -4301.5972 -4309.6615 PRESSURE: 2357 -4374.59 -89.1349 -58.5353 -89.1349 -4483.92 14.7113 -58.5353 14.7113 -4006.06 GPRESSURE: 2357 -4399.17 -93.8042 -60.3197 -88.4738 -4505.68 8.58303 -55.0154 17.7887 -4017.22 ENERGY: 2357 2570.4448 3609.4413 5566.8001 9.4825 -90508.9378 2243.0024 0.0000 0.0000 0.0000 -76509.7668 0.0000 -76509.7668 -76509.7668 0.0000 -4288.1881 -4307.3570 329585.6008 -4288.1881 -4307.3570 PRESSURE: 2358 -4351.86 -84.5489 -60.0142 -84.5489 -4461.76 15.9169 -60.0142 15.9169 -3986.37 GPRESSURE: 2358 -4399.01 -88.8695 -61.568 -84.1888 -4503.07 6.34116 -58.8474 16.5272 -4007.44 ENERGY: 2358 2568.9064 3608.9635 5566.7493 9.8528 -90509.0121 2246.8844 0.0000 0.0000 0.0000 -76507.6557 0.0000 -76507.6557 -76507.6557 0.0000 -4266.6636 -4303.1750 329585.6008 -4266.6636 -4303.1750 LINE MINIMIZER BRACKET: DX 0.000495482 0.000990965 DU -1.51367 2.11107 DUDX -4997.05 -1434.28 5743.9 PRESSURE: 2359 -4369.47 -88.1897 -58.8148 -88.1897 -4478.96 14.9842 -58.8148 14.9842 -4001.59 GPRESSURE: 2359 -4399.1 -92.7882 -60.5772 -87.5788 -4505.23 8.1693 -55.785 17.5719 -4015.22 ENERGY: 2359 2569.7518 3609.2310 5566.7821 9.5456 -90508.9659 2243.7220 0.0000 0.0000 0.0000 -76509.9334 0.0000 -76509.9334 -76509.9334 0.0000 -4283.3376 -4306.5184 329585.6008 -4283.3376 -4306.5184 LINE MINIMIZER BRACKET: DX 0.000199366 0.000791598 DU -0.166687 2.27776 DUDX -1434.28 2.96459 5743.9 LINE MINIMIZER REDUCING GRADIENT FROM 8305.42 TO 8.30542 PRESSURE: 2360 -4381.61 -89.658 -57.0162 -89.658 -4487.52 15.9409 -57.0162 15.9409 -4001.87 GPRESSURE: 2360 -4399.83 -92.6359 -59.379 -88.2566 -4502.15 8.43921 -54.7234 17.879 -4008.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2572.4510 3610.4071 5566.6501 9.6009 -90517.4632 2245.2673 0.0000 0.0000 0.0000 -76513.0869 0.0000 -76513.0869 -76513.0869 0.0000 -4290.3349 -4303.5469 329585.6008 -4290.3349 -4303.5469 PRESSURE: 2361 -4395.22 -91.24 -55.3182 -91.24 -4497.96 16.7815 -55.3182 16.7815 -4003.94 GPRESSURE: 2361 -4400.48 -92.6109 -58.2244 -89.0539 -4499.25 8.59044 -53.6989 18.0662 -4002.43 ENERGY: 2361 2576.4959 3612.0012 5566.5394 9.6844 -90526.0030 2246.9838 0.0000 0.0000 0.0000 -76514.2983 0.0000 -76514.2983 -76514.2983 0.0000 -4299.0411 -4300.7239 329585.6008 -4299.0411 -4300.7239 PRESSURE: 2362 -4427.72 -94.1771 -52.0977 -94.1771 -4523.86 18.8115 -52.0977 18.8115 -4012.83 GPRESSURE: 2362 -4402.49 -92.3956 -55.9373 -90.4284 -4493.37 9.244 -51.6462 18.7634 -3990.35 ENERGY: 2362 2588.6358 3616.4445 5566.3810 9.9346 -90543.1260 2250.9488 0.0000 0.0000 0.0000 -76510.7812 0.0000 -76510.7812 -76510.7812 0.0000 -4321.4686 -4295.4043 329585.6008 -4321.4686 -4295.4043 LINE MINIMIZER BRACKET: DX 0.000498827 0.000997653 DU -1.21148 3.51714 DUDX -4370.1 -422.64 7528.45 PRESSURE: 2363 -4398.21 -91.5262 -54.9658 -91.5262 -4500.27 16.9812 -54.9658 16.9812 -4004.57 GPRESSURE: 2363 -4400.71 -92.5791 -57.9742 -89.1857 -4498.68 8.6554 -53.4745 18.1319 -4001.22 ENERGY: 2363 2577.4665 3612.3702 5566.5198 9.7044 -90527.7397 2247.3481 0.0000 0.0000 0.0000 -76514.3307 0.0000 -76514.3307 -76514.3307 0.0000 -4301.0149 -4300.2039 329585.6008 -4301.0149 -4300.2039 LINE MINIMIZER BRACKET: DX 9.97653e-05 0.000897888 DU -0.0323816 3.54952 DUDX -422.64 368.983 7528.45 PRESSURE: 2364 -4397.4 -91.4502 -55.0689 -91.4502 -4499.63 16.9128 -55.0689 16.9128 -4004.38 GPRESSURE: 2364 -4400.64 -92.5884 -58.0508 -89.1505 -4498.82 8.62273 -53.5422 18.0988 -4001.53 ENERGY: 2364 2577.2031 3612.2705 5566.5249 9.6989 -90527.2651 2247.2505 0.0000 0.0000 0.0000 -76514.3173 0.0000 -76514.3173 -76514.3173 0.0000 -4300.4686 -4300.3273 329585.6008 -4300.4686 -4300.3273 LINE MINIMIZER BRACKET: DX 2.65382e-05 0.000897888 DU -0.0134527 3.54952 DUDX 158.393 368.983 7528.45 PRESSURE: 2365 -4398.21 -91.5262 -54.9658 -91.5262 -4500.27 16.9812 -54.9658 16.9812 -4004.57 GPRESSURE: 2365 -4400.71 -92.5791 -57.9742 -89.1857 -4498.68 8.65539 -53.4745 18.1319 -4001.22 ENERGY: 2365 2577.4665 3612.3702 5566.5198 9.7044 -90527.7398 2247.3481 0.0000 0.0000 0.0000 -76514.3307 0.0000 -76514.3307 -76514.3307 0.0000 -4301.0149 -4300.2039 329585.6008 -4301.0149 -4300.2039 LINE MINIMIZER REDUCING GRADIENT FROM 8406.3 TO 8.4063 PRESSURE: 2366 -4406.7 -91.5866 -56.452 -91.5866 -4509.34 16.3352 -56.452 16.3352 -4019.97 GPRESSURE: 2366 -4396.15 -91.5769 -58.5918 -88.5413 -4495.92 9.56203 -54.8629 19.4107 -4004.96 ENERGY: 2366 2580.3559 3613.4404 5566.4254 9.6647 -90536.5032 2249.2356 0.0000 0.0000 0.0000 -76517.3813 0.0000 -76517.3813 -76517.3813 0.0000 -4312.0058 -4299.0115 329585.6008 -4312.0058 -4299.0115 PRESSURE: 2367 -4416.99 -91.6177 -57.9342 -91.6177 -4520.29 15.6701 -57.9342 15.6701 -4037.12 GPRESSURE: 2367 -4391.78 -90.5548 -59.1398 -87.8691 -4493.27 10.4742 -56.1859 20.6941 -4008.91 ENERGY: 2367 2584.5117 3614.9074 5566.3620 9.6829 -90545.3264 2251.3003 0.0000 0.0000 0.0000 -76518.5621 0.0000 -76518.5621 -76518.5621 0.0000 -4324.8018 -4297.9878 329585.6008 -4324.8018 -4297.9878 PRESSURE: 2368 -4442.67 -91.7234 -61.2398 -91.7234 -4547.89 14.1651 -61.2398 14.1651 -4076.64 GPRESSURE: 2368 -4383.26 -88.55 -60.435 -86.5409 -4488.44 12.1887 -58.9965 23.1494 -4017.44 ENERGY: 2368 2596.6301 3619.0328 5566.3282 9.8942 -90563.1017 2255.9809 0.0000 0.0000 0.0000 -76515.2354 0.0000 -76515.2354 -76515.2354 0.0000 -4355.7342 -4296.3817 329585.6008 -4355.7342 -4296.3817 LINE MINIMIZER BRACKET: DX 0.00048152 0.00096304 DU -1.18083 3.32668 DUDX -4440.34 -462.296 7550.41 PRESSURE: 2369 -4419.27 -91.6334 -58.2412 -91.6334 -4522.72 15.5382 -58.2412 15.5382 -4040.81 GPRESSURE: 2369 -4390.93 -90.3607 -59.2558 -87.745 -4492.77 10.658 -56.456 20.9531 -4009.77 ENERGY: 2369 2585.4949 3615.2485 5566.3531 9.6935 -90547.1146 2251.7349 0.0000 0.0000 0.0000 -76518.5898 0.0000 -76518.5898 -76518.5898 0.0000 -4327.5967 -4297.8217 329585.6008 -4327.5967 -4297.8217 LINE MINIMIZER BRACKET: DX 9.6304e-05 0.000866736 DU -0.027725 3.3544 DUDX -462.296 335.165 7550.41 PRESSURE: 2370 -4418.64 -91.6166 -58.1593 -91.6166 -4522.04 15.5705 -58.1593 15.5705 -4039.8 GPRESSURE: 2370 -4391.14 -90.4002 -59.2249 -87.7654 -4492.88 10.6045 -56.3843 20.8804 -4009.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2585.2255 3615.1552 5566.3554 9.6904 -90546.6211 2251.6173 0.0000 0.0000 0.0000 -76518.5775 0.0000 -76518.5775 -76518.5775 0.0000 -4326.8235 -4297.8508 329585.6008 -4326.8235 -4297.8508 LINE MINIMIZER BRACKET: DX 2.59028e-05 0.000866736 DU -0.0123476 3.3544 DUDX 120.763 335.165 7550.41 PRESSURE: 2371 -4419.27 -91.6334 -58.2412 -91.6334 -4522.72 15.5382 -58.2412 15.5382 -4040.81 GPRESSURE: 2371 -4390.93 -90.3607 -59.2558 -87.7451 -4492.77 10.658 -56.456 20.9531 -4009.77 ENERGY: 2371 2585.4949 3615.2485 5566.3531 9.6935 -90547.1147 2251.7349 0.0000 0.0000 0.0000 -76518.5898 0.0000 -76518.5898 -76518.5898 0.0000 -4327.5967 -4297.8217 329585.6008 -4327.5967 -4297.8217 LINE MINIMIZER REDUCING GRADIENT FROM 8017.3 TO 8.0173 PRESSURE: 2372 -4407.11 -91.2688 -59.8735 -91.2688 -4511.27 12.4428 -59.8735 12.4428 -4029.07 GPRESSURE: 2372 -4389.4 -89.4298 -60.0546 -87.9352 -4492.9 8.41262 -59.3121 19.4818 -4005.38 ENERGY: 2372 2581.6762 3614.3170 5566.2105 9.6395 -90547.0266 2253.4641 0.0000 0.0000 0.0000 -76521.7193 0.0000 -76521.7193 -76521.7193 0.0000 -4315.8192 -4295.8934 329585.6008 -4315.8192 -4295.8934 PRESSURE: 2373 -4396.57 -90.9441 -61.6022 -90.9441 -4501.55 9.29094 -61.6022 9.29094 -4018.93 GPRESSURE: 2373 -4387.93 -88.5369 -60.919 -88.1584 -4493.07 6.13807 -62.2299 17.9873 -4001.14 ENERGY: 2373 2579.0039 3613.7174 5566.0882 9.6168 -90546.9394 2255.3541 0.0000 0.0000 0.0000 -76523.1590 0.0000 -76523.1590 -76523.1590 0.0000 -4305.6808 -4294.0484 329585.6008 -4305.6808 -4294.0484 PRESSURE: 2374 -4380.57 -90.6526 -65.08 -90.6526 -4486.97 3.05043 -65.08 3.05043 -4003.24 GPRESSURE: 2374 -4385.4 -87.1042 -62.5929 -88.9522 -4493.27 1.7364 -67.9932 15.1452 -3992.94 ENERGY: 2374 2577.0912 3613.5130 5565.9048 9.6662 -90546.7287 2259.6352 0.0000 0.0000 0.0000 -76520.9183 0.0000 -76520.9183 -76520.9183 0.0000 -4290.2591 -4290.5380 329585.6008 -4290.2591 -4290.5380 LINE MINIMIZER BRACKET: DX 0.000491752 0.000983504 DU -1.43969 2.24067 DUDX -4608.05 -1195.21 5655.39 PRESSURE: 2375 -4393.33 -90.8485 -62.1549 -90.8485 -4498.58 8.22583 -62.1549 8.22583 -4015.83 GPRESSURE: 2375 -4387.46 -88.2454 -61.1679 -88.251 -4493.13 5.38046 -63.1815 17.5025 -3999.74 ENERGY: 2375 2578.3490 3613.5877 5566.0509 9.6163 -90546.9192 2256.0425 0.0000 0.0000 0.0000 -76523.2729 0.0000 -76523.2729 -76523.2729 0.0000 -4302.5818 -4293.4421 329585.6008 -4302.5818 -4293.4421 LINE MINIMIZER BRACKET: DX 0.000169211 0.000814293 DU -0.113868 2.35454 DUDX -1195.21 -19.4749 5655.39 PRESSURE: 2376 -4391.81 -90.8485 -62.4173 -90.8485 -4497.16 7.7108 -62.4173 7.7108 -4014.29 GPRESSURE: 2376 -4387.2 -88.1495 -61.2812 -88.3424 -4493.09 5.01558 -63.6347 17.2655 -3998.96 ENERGY: 2376 2578.0821 3613.5393 5566.0337 9.6173 -90546.8482 2256.3808 0.0000 0.0000 0.0000 -76523.1948 0.0000 -76523.1948 -76523.1948 0.0000 -4301.0875 -4293.0810 329585.6008 -4301.0875 -4293.0810 LINE MINIMIZER BRACKET: DX 0.000169211 8.14293e-05 DU -0.113868 0.0780461 DUDX -1195.21 -19.4749 546.711 PRESSURE: 2377 -4393.18 -90.8543 -62.1838 -90.8543 -4498.44 8.1811 -62.1838 8.1811 -4015.67 GPRESSURE: 2377 -4387.43 -88.2415 -61.1819 -88.266 -4493.12 5.35132 -63.2294 17.4856 -3999.66 ENERGY: 2377 2578.3209 3613.5825 5566.0491 9.6163 -90546.9110 2256.0761 0.0000 0.0000 0.0000 -76523.2660 0.0000 -76523.2660 -76523.2660 0.0000 -4302.4290 -4293.4044 329585.6008 -4302.4290 -4293.4044 LINE MINIMIZER BRACKET: DX 0.000169211 8.14293e-06 DU -0.113868 0.00684852 DUDX -1195.21 -19.4749 36.9378 PRESSURE: 2378 -4393.31 -90.8481 -62.156 -90.8481 -4498.56 8.21961 -62.156 8.21961 -4015.82 GPRESSURE: 2378 -4387.45 -88.2443 -61.1673 -88.2516 -4493.12 5.37617 -63.1845 17.4989 -3999.73 ENERGY: 2378 2578.3462 3613.5872 5566.0507 9.6163 -90546.9159 2256.0459 0.0000 0.0000 0.0000 -76523.2697 0.0000 -76523.2697 -76523.2697 0.0000 -4302.5635 -4293.4352 329585.6008 -4302.5635 -4293.4352 LINE MINIMIZER BRACKET: DX 0.000169211 8.14293e-07 DU -0.113868 0.00316932 DUDX -1195.21 -19.4749 -13.7895 PRESSURE: 2379 -4393.33 -90.8485 -62.1549 -90.8485 -4498.58 8.22583 -62.1549 8.22583 -4015.83 GPRESSURE: 2379 -4387.46 -88.2454 -61.1679 -88.251 -4493.13 5.38046 -63.1815 17.5025 -3999.74 ENERGY: 2379 2578.3490 3613.5877 5566.0509 9.6163 -90546.9192 2256.0425 0.0000 0.0000 0.0000 -76523.2729 0.0000 -76523.2729 -76523.2729 0.0000 -4302.5818 -4293.4421 329585.6008 -4302.5818 -4293.4421 LINE MINIMIZER REDUCING GRADIENT FROM 7751.22 TO 7.75122 PRESSURE: 2380 -4382.54 -92.9855 -58.6581 -92.9855 -4487.8 10.2979 -58.6581 10.2979 -3996.99 GPRESSURE: 2380 -4388.05 -90.4747 -57.3852 -91.4143 -4492.53 5.86662 -61.1812 18.4105 -3995.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2574.1171 3612.9288 5565.8410 9.5005 -90546.1606 2257.4961 0.0000 0.0000 0.0000 -76526.2772 0.0000 -76526.2772 -76526.2772 0.0000 -4289.1082 -4291.9852 329585.6008 -4289.1082 -4291.9852 PRESSURE: 2381 -4373.31 -95.0424 -55.1666 -95.0424 -4478.75 12.3347 -55.1666 12.3347 -3979.72 GPRESSURE: 2381 -4388.78 -92.6394 -53.6083 -94.5036 -4492.13 6.36937 -59.1758 19.3304 -3991.24 ENERGY: 2381 2571.0684 3612.6076 5565.6550 9.4111 -90545.4742 2259.1013 0.0000 0.0000 0.0000 -76527.6307 0.0000 -76527.6307 -76527.6307 0.0000 -4277.2599 -4290.7163 329585.6008 -4277.2599 -4290.7163 PRESSURE: 2382 -4359.45 -99.1425 -48.2395 -99.1425 -4465.63 16.3279 -48.2395 16.3279 -3949.44 GPRESSURE: 2382 -4390.6 -97.0189 -46.122 -100.733 -4491.63 7.45099 -55.2173 21.2497 -3983.18 ENERGY: 2382 2568.5207 3612.9795 5565.3559 9.3117 -90544.1066 2262.7819 0.0000 0.0000 0.0000 -76525.1568 0.0000 -76525.1568 -76525.1568 0.0000 -4258.1757 -4288.4690 329585.6008 -4258.1757 -4288.4690 LINE MINIMIZER BRACKET: DX 0.000506225 0.00101245 DU -1.35349 2.47389 DUDX -4367.57 -977.381 5832.9 PRESSURE: 2383 -4370.92 -95.6819 -54.2027 -95.6819 -4476.41 12.9116 -54.2027 12.9116 -3974.99 GPRESSURE: 2383 -4388.97 -93.315 -52.5651 -95.4435 -4491.97 6.51803 -58.6362 19.5985 -3990.01 ENERGY: 2383 2570.4146 3612.5779 5565.6063 9.3905 -90545.2329 2259.5883 0.0000 0.0000 0.0000 -76527.6554 0.0000 -76527.6554 -76527.6554 0.0000 -4274.1041 -4290.3172 329585.6008 -4274.1041 -4290.3172 LINE MINIMIZER BRACKET: DX 0.000144635 0.000867815 DU -0.0246328 2.49852 DUDX -977.381 -7.14793 5832.9 LINE MINIMIZER REDUCING GRADIENT FROM 9163.17 TO 9.16317 PRESSURE: 2384 -4375.53 -92.5508 -57.7234 -92.5508 -4481.6 14.6515 -57.7234 14.6515 -3984.52 GPRESSURE: 2384 -4385.3 -91.073 -54.6055 -92.6492 -4487.86 7.41862 -62.2995 20.6741 -3995.63 ENERGY: 2384 2571.9501 3613.3052 5565.3846 9.3120 -90552.4160 2261.6040 0.0000 0.0000 0.0000 -76530.8602 0.0000 -76530.8602 -76530.8602 0.0000 -4280.5477 -4289.5970 329585.6008 -4280.5477 -4289.5970 PRESSURE: 2385 -4382.15 -89.447 -61.329 -89.447 -4488.75 16.3982 -61.329 16.3982 -3995.88 GPRESSURE: 2385 -4381.96 -88.8776 -56.7239 -89.9017 -4483.92 8.3593 -66.046 21.786 -4001.49 ENERGY: 2385 2574.8707 3614.4220 5565.1968 9.2822 -90559.6888 2263.7960 0.0000 0.0000 0.0000 -76532.1211 0.0000 -76532.1211 -76532.1211 0.0000 -4288.9237 -4289.1231 329585.6008 -4288.9237 -4289.1231 PRESSURE: 2386 -4401.02 -83.8548 -68.8096 -83.8548 -4508.62 19.8035 -68.8096 19.8035 -4023.52 GPRESSURE: 2386 -4375.87 -85.1641 -61.2538 -85.0731 -4476.21 10.2442 -73.8192 24.0145 -4013.35 ENERGY: 2386 2584.8922 3617.8241 5564.9267 9.3706 -90574.1592 2268.7270 0.0000 0.0000 0.0000 -76528.4186 0.0000 -76528.4186 -76528.4186 0.0000 -4311.0533 -4288.4739 329585.6008 -4311.0533 -4288.4739 LINE MINIMIZER BRACKET: DX 0.000461782 0.000923564 DU -1.26095 3.70254 DUDX -4792.96 -399.895 8474.04 PRESSURE: 2387 -4383.67 -88.8815 -62.0594 -88.8815 -4490.42 16.739 -62.0594 16.739 -3998.33 GPRESSURE: 2387 -4381.29 -88.4959 -57.1628 -89.4108 -4483.15 8.54412 -66.8042 22.0045 -4002.65 ENERGY: 2387 2575.6215 3614.6921 5565.1634 9.2822 -90561.1318 2264.2559 0.0000 0.0000 0.0000 -76532.1168 0.0000 -76532.1168 -76532.1168 0.0000 -4290.8043 -4289.0303 329585.6008 -4290.8043 -4289.0303 LINE MINIMIZER BRACKET: DX 0.000461782 9.23564e-05 DU -1.26095 0.00435037 DUDX -4792.96 -399.895 481.914 PRESSURE: 2388 -4382.81 -89.1919 -61.6491 -89.1919 -4489.47 16.5534 -61.6491 16.5534 -3996.95 GPRESSURE: 2388 -4381.65 -88.7058 -56.9137 -89.6806 -4483.56 8.44382 -66.3792 21.8861 -4001.99 ENERGY: 2388 2575.1996 3614.5409 5565.1817 9.2820 -90560.3244 2264.0008 0.0000 0.0000 0.0000 -76532.1194 0.0000 -76532.1194 -76532.1194 0.0000 -4289.7444 -4289.0696 329585.6008 -4289.7444 -4289.0696 LINE MINIMIZER BRACKET: DX 0.000461782 4.1312e-05 DU -1.26095 0.0016675 DUDX -4792.96 -399.895 -5.45238 PRESSURE: 2389 -4382.15 -89.447 -61.329 -89.447 -4488.75 16.3982 -61.329 16.3982 -3995.88 GPRESSURE: 2389 -4381.96 -88.8776 -56.7239 -89.9017 -4483.92 8.35931 -66.046 21.786 -4001.49 ENERGY: 2389 2574.8707 3614.4220 5565.1968 9.2822 -90559.6888 2263.7960 0.0000 0.0000 0.0000 -76532.1211 0.0000 -76532.1211 -76532.1211 0.0000 -4288.9237 -4289.1231 329585.6008 -4288.9237 -4289.1231 LINE MINIMIZER REDUCING GRADIENT FROM 8382.19 TO 8.38219 PRESSURE: 2390 -4395.54 -90.7672 -61.0938 -90.7672 -4501.78 15.3085 -61.0938 15.3085 -4004.82 GPRESSURE: 2390 -4381.3 -90.9718 -55.1169 -90.8962 -4483.25 8.08148 -65.3893 21.9218 -3995.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2579.3984 3615.2958 5565.0060 9.2898 -90570.2468 2265.9408 0.0000 0.0000 0.0000 -76535.3160 0.0000 -76535.3160 -76535.3160 0.0000 -4300.7124 -4286.5584 329585.6008 -4300.7124 -4286.5584 PRESSURE: 2391 -4410.6 -92.1425 -60.7814 -92.1425 -4516.52 14.192 -60.7814 14.192 -4015.32 GPRESSURE: 2391 -4380.8 -93.1403 -53.4493 -91.9448 -4482.66 7.80876 -64.6771 22.0592 -3988.9 ENERGY: 2391 2585.1990 3616.5378 5564.8363 9.3207 -90580.8238 2268.2436 0.0000 0.0000 0.0000 -76536.6864 0.0000 -76536.6864 -76536.6864 0.0000 -4314.1454 -4284.1178 329585.6008 -4314.1454 -4284.1178 PRESSURE: 2392 -4445.73 -94.8081 -60.0984 -94.8081 -4550.95 11.8606 -60.0984 11.8606 -4041.11 GPRESSURE: 2392 -4380.26 -97.4598 -50.1344 -94.0148 -4481.54 7.25175 -63.2551 22.2803 -3976.93 ENERGY: 2392 2600.6272 3620.1273 5564.5603 9.4527 -90602.0335 2273.3366 0.0000 0.0000 0.0000 -76533.9293 0.0000 -76533.9293 -76533.9293 0.0000 -4345.9312 -4279.5766 329585.6008 -4345.9312 -4279.5766 LINE MINIMIZER BRACKET: DX 0.00049035 0.000980699 DU -1.37036 2.75707 DUDX -4651.42 -912.017 6606.96 PRESSURE: 2393 -4414.52 -92.4231 -60.705 -92.4231 -4520.32 13.9158 -60.705 13.9158 -4018.16 GPRESSURE: 2393 -4380.68 -93.6196 -53.0468 -92.1497 -4482.45 7.74412 -64.507 22.0916 -3987.42 ENERGY: 2393 2586.8140 3616.8982 5564.7980 9.3319 -90583.4004 2268.8321 0.0000 0.0000 0.0000 -76536.7263 0.0000 -76536.7263 -76536.7263 0.0000 -4317.6662 -4283.5175 329585.6008 -4317.6662 -4283.5175 LINE MINIMIZER BRACKET: DX 0.000120109 0.00086059 DU -0.039855 2.79692 DUDX -912.017 5.5861 6606.96 LINE MINIMIZER REDUCING GRADIENT FROM 7554.67 TO 7.55467 PRESSURE: 2394 -4401.69 -92.3065 -61.3787 -92.3065 -4507.6 14.0455 -61.3787 14.0455 -4007.97 GPRESSURE: 2394 -4377.24 -93.8054 -54.5747 -92.2369 -4479.12 8.31186 -65.8928 22.8287 -3983.74 ENERGY: 2394 2584.4353 3616.3595 5564.5901 9.3552 -90584.8988 2270.3473 0.0000 0.0000 0.0000 -76539.8114 0.0000 -76539.8114 -76539.8114 0.0000 -4305.7545 -4280.0320 329585.6008 -4305.7545 -4280.0320 PRESSURE: 2395 -4390.43 -92.2118 -61.9937 -92.2118 -4496.41 14.1166 -61.9937 14.1166 -3999.28 GPRESSURE: 2395 -4373.96 -94.0388 -56.0727 -92.3633 -4475.77 8.8552 -67.2453 23.5371 -3980.21 ENERGY: 2395 2583.0210 3616.0934 5564.4024 9.4056 -90586.4374 2272.0134 0.0000 0.0000 0.0000 -76541.5016 0.0000 -76541.5016 -76541.5016 0.0000 -4295.3741 -4276.6493 329585.6008 -4295.3741 -4276.6493 PRESSURE: 2396 -4372.42 -91.9078 -63.2925 -91.9078 -4478.71 14.0589 -63.2925 14.0589 -3985.93 GPRESSURE: 2396 -4367.68 -94.4699 -59.246 -92.5674 -4469.24 9.83305 -70.0975 24.8471 -3973.11 ENERGY: 2396 2583.0817 3616.3802 5564.0858 9.5878 -90589.4898 2275.8098 0.0000 0.0000 0.0000 -76540.5445 0.0000 -76540.5445 -76540.5445 0.0000 -4279.0220 -4270.0076 329585.6008 -4279.0220 -4270.0076 LINE MINIMIZER BRACKET: DX 0.000500704 0.00100141 DU -1.69021 0.957111 DUDX -4718.97 -1882.14 3807.61 PRESSURE: 2397 -4383.73 -92.1243 -62.4433 -92.1243 -4489.87 14.186 -62.4433 14.186 -3994.25 GPRESSURE: 2397 -4371.77 -94.1856 -57.1264 -92.4313 -4473.61 9.25171 -68.1949 24.0488 -3977.85 ENERGY: 2397 2582.6143 3616.0674 5564.2888 9.4540 -90587.4376 2273.2030 0.0000 0.0000 0.0000 -76541.8101 0.0000 -76541.8101 -76541.8101 0.0000 -4289.2824 -4274.4117 329585.6008 -4289.2824 -4274.4117 LINE MINIMIZER BRACKET: DX 0.000332074 0.000669334 DU -0.308479 1.26559 DUDX -1882.14 1.33408 3807.61 LINE MINIMIZER REDUCING GRADIENT FROM 8708.84 TO 8.70884 PRESSURE: 2398 -4369.28 -89.9699 -65.6935 -89.9699 -4472.71 15.1597 -65.6935 15.1597 -3978.99 GPRESSURE: 2398 -4371.36 -92.0434 -60.0739 -90.4714 -4469.13 9.41606 -71.6272 23.9263 -3978.56 ENERGY: 2398 2577.9046 3615.2263 5564.0497 9.4611 -90586.7612 2275.1677 0.0000 0.0000 0.0000 -76544.9517 0.0000 -76544.9517 -76544.9517 0.0000 -4273.6591 -4273.0163 329585.6008 -4273.6591 -4273.0163 PRESSURE: 2399 -4356.6 -87.8541 -68.9795 -87.8541 -4457.39 16.2141 -68.9795 16.2141 -3965.37 GPRESSURE: 2399 -4371.1 -89.9605 -63.0775 -88.5635 -4464.74 9.68749 -75.1233 23.9012 -3979.36 ENERGY: 2399 2574.4537 3614.7055 5563.8364 9.5044 -90586.1033 2277.3047 0.0000 0.0000 0.0000 -76546.2986 0.0000 -76546.2986 -76546.2986 0.0000 -4259.7864 -4271.7323 329585.6008 -4259.7864 -4271.7323 PRESSURE: 2400 -4336.51 -83.4431 -75.5072 -83.4431 -4431.84 18.2205 -75.5072 18.2205 -3943.23 GPRESSURE: 2400 -4371.03 -85.698 -69.1544 -84.6326 -4455.82 10.1924 -82.1726 23.8031 -3981.39 TIMING: 2400 CPU: 24.4272, 0.00984414/step Wall: 24.4272, 0.00984414/step, 0.00437517 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 2571.3342 3614.6271 5563.4862 9.6999 -90584.7684 2282.1106 0.0000 0.0000 0.0000 -76543.5104 0.0000 -76543.5104 -76543.5104 0.0000 -4237.1921 -4269.4136 329585.6008 -4237.1921 -4269.4136 LINE MINIMIZER BRACKET: DX 0.000463072 0.000926144 DU -1.34691 2.78815 DUDX -4837.02 -956.029 6851.37 PRESSURE: 2401 -4353.8 -87.3236 -69.7219 -87.3236 -4453.9 16.4455 -69.7219 16.4455 -3962.33 GPRESSURE: 2401 -4371.06 -89.4447 -63.7558 -88.0884 -4463.62 9.73491 -75.9204 23.876 -3979.56 ENERGY: 2401 2573.8103 3614.6280 5563.7888 9.5202 -90585.9234 2277.8460 0.0000 0.0000 0.0000 -76546.3302 0.0000 -76546.3302 -76546.3302 0.0000 -4256.6759 -4271.4137 329585.6008 -4256.6759 -4271.4137 LINE MINIMIZER BRACKET: DX 0.000111612 0.000814533 DU -0.0315657 2.81972 DUDX -956.029 -18.7581 6851.37 PRESSURE: 2402 -4351.86 -86.9276 -70.3116 -86.9276 -4451.43 16.6301 -70.3116 16.6301 -3960.25 GPRESSURE: 2402 -4371.07 -89.0588 -64.3016 -87.7341 -4462.82 9.78392 -76.5523 23.8755 -3979.78 ENERGY: 2402 2573.3870 3614.5831 5563.7550 9.5331 -90585.8294 2278.2474 0.0000 0.0000 0.0000 -76546.3238 0.0000 -76546.3238 -76546.3238 0.0000 -4254.5130 -4271.2252 329585.6008 -4254.5130 -4271.2252 LINE MINIMIZER BRACKET: DX 0.000111612 8.14533e-05 DU -0.0315657 0.00639483 DUDX -956.029 -18.7581 665.429 PRESSURE: 2403 -4353.61 -87.2701 -69.7901 -87.2701 -4453.65 16.4683 -69.7901 16.4683 -3962.13 GPRESSURE: 2403 -4371.06 -89.392 -63.8203 -88.0393 -4463.55 9.74402 -75.9927 23.8806 -3979.59 ENERGY: 2403 2573.7662 3614.6230 5563.7854 9.5214 -90585.9172 2277.8859 0.0000 0.0000 0.0000 -76546.3353 0.0000 -76546.3353 -76546.3353 0.0000 -4256.4611 -4271.3986 329585.6008 -4256.4611 -4271.3986 LINE MINIMIZER BRACKET: DX 8.14533e-06 7.33079e-05 DU -0.00513363 0.0115285 DUDX -18.7581 49.5711 665.429 PRESSURE: 2404 -4353.63 -87.2749 -69.7863 -87.2749 -4453.68 16.4656 -69.7863 16.4656 -3962.15 GPRESSURE: 2404 -4371.06 -89.3966 -63.8168 -88.0438 -4463.56 9.7424 -75.9885 23.8796 -3979.58 ENERGY: 2404 2573.7706 3614.6235 5563.7857 9.5213 -90585.9188 2277.8819 0.0000 0.0000 0.0000 -76546.3358 0.0000 -76546.3358 -76546.3358 0.0000 -4256.4837 -4271.4013 329585.6008 -4256.4837 -4271.4013 LINE MINIMIZER BRACKET: DX 7.33079e-06 8.14533e-07 DU -0.00560032 0.000466689 DUDX -18.7581 42.7551 49.5711 PRESSURE: 2405 -4353.64 -87.2773 -69.7813 -87.2773 -4453.7 16.4637 -69.7813 16.4637 -3962.17 GPRESSURE: 2405 -4371.06 -89.399 -63.8123 -88.046 -4463.57 9.74158 -75.9831 23.8794 -3979.58 ENERGY: 2405 2573.7746 3614.6240 5563.7860 9.5212 -90585.9193 2277.8783 0.0000 0.0000 0.0000 -76546.3352 0.0000 -76546.3352 -76546.3352 0.0000 -4256.5029 -4271.4025 329585.6008 -4256.5029 -4271.4025 LINE MINIMIZER BRACKET: DX 7.33079e-07 8.14533e-07 DU -0.000556696 0.000466689 DUDX 36.5943 42.7551 49.5711 PRESSURE: 2406 -4353.63 -87.2749 -69.7863 -87.2749 -4453.68 16.4656 -69.7863 16.4656 -3962.15 GPRESSURE: 2406 -4371.06 -89.3966 -63.8168 -88.0438 -4463.56 9.74239 -75.9885 23.8796 -3979.58 ENERGY: 2406 2573.7706 3614.6235 5563.7857 9.5213 -90585.9188 2277.8819 0.0000 0.0000 0.0000 -76546.3358 0.0000 -76546.3358 -76546.3358 0.0000 -4256.4837 -4271.4013 329585.6008 -4256.4837 -4271.4013 LINE MINIMIZER REDUCING GRADIENT FROM 8871.38 TO 8.87138 PRESSURE: 2407 -4355.35 -85.9739 -65.9668 -85.9739 -4456.27 18.9337 -65.9668 18.9337 -3955.85 GPRESSURE: 2407 -4369.75 -88.2685 -58.5981 -86.54 -4463.14 11.3812 -71.5692 25.48 -3971.67 ENERGY: 2407 2574.2244 3614.5918 5563.6799 9.4258 -90591.6072 2280.2514 0.0000 0.0000 0.0000 -76549.4339 0.0000 -76549.4339 -76549.4339 0.0000 -4255.8220 -4268.1852 329585.6008 -4255.8220 -4268.1852 PRESSURE: 2408 -4358.9 -84.7138 -62.1423 -84.7138 -4460.85 21.4314 -62.1423 21.4314 -3951.33 GPRESSURE: 2408 -4368.61 -87.2032 -53.4053 -85.0893 -4462.9 13.0591 -67.1841 27.0992 -3963.94 ENERGY: 2408 2575.9270 3614.9188 5563.5997 9.3622 -90597.3852 2282.7997 0.0000 0.0000 0.0000 -76550.7778 0.0000 -76550.7778 -76550.7778 0.0000 -4257.0286 -4265.1505 329585.6008 -4257.0286 -4265.1505 PRESSURE: 2409 -4371.37 -82.3894 -54.5494 -82.3894 -4475.53 26.4127 -54.5494 26.4127 -3947.26 GPRESSURE: 2409 -4366.71 -85.3651 -43.1773 -82.4534 -4462.5 16.4174 -58.5126 30.2946 -3948.67 ENERGY: 2409 2583.0929 3616.6506 5563.5150 9.3285 -90608.9407 2288.4492 0.0000 0.0000 0.0000 -76547.9045 0.0000 -76547.9045 -76547.9045 0.0000 -4264.7180 -4259.2929 329585.6008 -4264.7180 -4259.2929 LINE MINIMIZER BRACKET: DX 0.000455796 0.000911593 DU -1.34387 2.87332 DUDX -4886.1 -888.28 7163.93 PRESSURE: 2410 -4359.92 -84.4527 -61.3027 -84.4527 -4462.09 21.9824 -61.3027 21.9824 -3950.53 GPRESSURE: 2410 -4368.37 -86.9931 -52.2683 -84.7882 -4462.83 13.4299 -66.219 27.4588 -3962.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2576.4691 3615.0389 5563.5854 9.3524 -90598.6404 2283.3843 0.0000 0.0000 0.0000 -76550.8102 0.0000 -76550.8102 -76550.8102 0.0000 -4257.5123 -4264.4766 329585.6008 -4257.5123 -4264.4766 LINE MINIMIZER BRACKET: DX 0.00010021 0.000811383 DU -0.0324231 2.90574 DUDX -888.28 -7.15328 7163.93 LINE MINIMIZER REDUCING GRADIENT FROM 7821.56 TO 7.82156 PRESSURE: 2411 -4369.3 -82.9665 -63.4929 -82.9665 -4469.5 20.1865 -63.4929 20.1865 -3965.39 GPRESSURE: 2411 -4365 -85.7589 -54.3109 -82.9972 -4461.52 13.2282 -67.7844 26.5099 -3961.9 ENERGY: 2411 2579.9574 3615.8527 5563.5429 9.2601 -90607.7126 2285.4309 0.0000 0.0000 0.0000 -76553.6687 0.0000 -76553.6687 -76553.6687 0.0000 -4268.0624 -4262.8068 329585.6008 -4268.0624 -4262.8068 PRESSURE: 2412 -4380.61 -81.5428 -65.6436 -81.5428 -4478.69 18.447 -65.6436 18.447 -3981.85 GPRESSURE: 2412 -4362.08 -84.6003 -56.3249 -81.2688 -4460.4 13.0863 -69.3152 25.6174 -3961.79 ENERGY: 2412 2584.6369 3617.0197 5563.5247 9.2002 -90616.9561 2287.6349 0.0000 0.0000 0.0000 -76554.9396 0.0000 -76554.9396 -76554.9396 0.0000 -4280.3816 -4261.4220 329585.6008 -4280.3816 -4261.4220 PRESSURE: 2413 -4407.8 -78.7102 -69.9344 -78.7102 -4502.14 14.8745 -69.9344 14.8745 -4018.89 GPRESSURE: 2413 -4356.44 -82.3427 -60.3824 -77.8507 -4458.42 12.7269 -72.4281 23.7213 -3961.45 ENERGY: 2413 2597.5727 3620.4148 5563.5609 9.1787 -90635.3525 2292.5282 0.0000 0.0000 0.0000 -76552.0972 0.0000 -76552.0972 -76552.0972 0.0000 -4309.6073 -4258.7714 329585.6008 -4309.6073 -4258.7714 LINE MINIMIZER BRACKET: DX 0.000483545 0.000967089 DU -1.27096 2.84239 DUDX -4238.15 -648.235 6566.34 PRESSURE: 2414 -4383.04 -81.2845 -66.0698 -81.2845 -4480.73 18.071 -66.0698 18.071 -3985.28 GPRESSURE: 2414 -4361.49 -84.3979 -56.7273 -80.9485 -4460.18 13.0346 -69.6216 25.4103 -3961.73 ENERGY: 2414 2585.7158 3617.2955 5563.5240 9.1922 -90618.7897 2288.0949 0.0000 0.0000 0.0000 -76554.9673 0.0000 -76554.9673 -76554.9673 0.0000 -4283.0156 -4261.1355 329585.6008 -4283.0156 -4261.1355 LINE MINIMIZER BRACKET: DX 9.67089e-05 0.00087038 DU -0.0277021 2.87009 DUDX -648.235 71.1065 6566.34 PRESSURE: 2415 -4382.8 -81.3119 -66.0266 -81.3119 -4480.53 18.108 -66.0266 18.108 -3984.93 GPRESSURE: 2415 -4361.56 -84.4203 -56.6875 -80.9822 -4460.21 13.0392 -69.5903 25.4302 -3961.74 ENERGY: 2415 2585.6058 3617.2673 5563.5240 9.1929 -90618.6112 2288.0486 0.0000 0.0000 0.0000 -76554.9726 0.0000 -76554.9726 -76554.9726 0.0000 -4282.7551 -4261.1699 329585.6008 -4282.7551 -4261.1699 LINE MINIMIZER BRACKET: DX 8.7038e-05 9.67089e-06 DU -0.0330229 0.00532083 DUDX -648.235 -0.833426 71.1065 LINE MINIMIZER REDUCING GRADIENT FROM 7672.51 TO 7.67251 PRESSURE: 2416 -4384.28 -81.1897 -62.776 -81.1897 -4471.47 16.2675 -62.776 16.2675 -3980.23 GPRESSURE: 2416 -4365.36 -84.5951 -55.3052 -80.6021 -4455.35 12.1838 -66.5681 23.3121 -3960.09 ENERGY: 2416 2584.6585 3617.2009 5563.3696 9.2134 -90622.0046 2289.7628 0.0000 0.0000 0.0000 -76557.7995 0.0000 -76557.7995 -76557.7995 0.0000 -4278.6604 -4260.2680 329585.6008 -4278.6604 -4260.2680 PRESSURE: 2417 -4387.28 -81.11 -59.4342 -81.11 -4464.06 14.335 -59.4342 14.335 -3977.18 GPRESSURE: 2417 -4369.24 -84.8318 -53.8356 -80.2648 -4450.59 11.2462 -63.4576 21.1043 -3958.73 ENERGY: 2417 2584.9256 3617.4737 5563.2432 9.2677 -90625.4540 2291.6294 0.0000 0.0000 0.0000 -76558.9145 0.0000 -76558.9145 -76558.9145 0.0000 -4276.1717 -4259.5185 329585.6008 -4276.1717 -4259.5185 PRESSURE: 2418 -4398.03 -81.2829 -52.8743 -81.2829 -4454.06 10.5251 -52.8743 10.5251 -3975.68 GPRESSURE: 2418 -4377.41 -85.6695 -51.0367 -79.9157 -4441.28 9.4312 -57.3791 16.7579 -3956.5 ENERGY: 2418 2589.1011 3619.0380 5563.0737 9.4783 -90632.4546 2295.8326 0.0000 0.0000 0.0000 -76555.9307 0.0000 -76555.9307 -76555.9307 0.0000 -4275.9235 -4258.3968 329585.6008 -4275.9235 -4258.3968 LINE MINIMIZER BRACKET: DX 0.0004838 0.0009676 DU -1.11504 2.98379 DUDX -4069.04 -461.98 6779.09 PRESSURE: 2419 -4388.07 -81.1326 -58.7778 -81.1326 -4462.77 13.951 -58.7778 13.951 -3976.74 GPRESSURE: 2419 -4370.04 -84.9184 -53.5555 -80.2348 -4449.64 11.0603 -62.8488 20.6662 -3958.47 ENERGY: 2419 2585.1246 3617.5690 5563.2212 9.2826 -90626.1465 2292.0213 0.0000 0.0000 0.0000 -76558.9278 0.0000 -76558.9278 -76558.9278 0.0000 -4275.8617 -4259.3831 329585.6008 -4275.8617 -4259.3831 LINE MINIMIZER BRACKET: DX 9.676e-05 0.00087084 DU -0.0133139 2.9971 DUDX -461.98 260.161 6779.09 PRESSURE: 2420 -4387.81 -81.1186 -58.9914 -81.1186 -4463.19 14.067 -58.9914 14.067 -3976.88 GPRESSURE: 2420 -4369.78 -84.8849 -53.6461 -80.2371 -4449.96 11.1117 -63.0462 20.799 -3958.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2585.0542 3617.5363 5563.2283 9.2776 -90625.9212 2291.8925 0.0000 0.0000 0.0000 -76558.9324 0.0000 -76558.9324 -76558.9324 0.0000 -4275.9577 -4259.4286 329585.6008 -4275.9577 -4259.4286 LINE MINIMIZER BRACKET: DX 6.51162e-05 3.16438e-05 DU -0.0178989 0.00458502 DUDX -461.98 24.0963 260.161 PRESSURE: 2421 -4387.76 -81.1221 -59.0406 -81.1221 -4463.28 14.0969 -59.0406 14.0969 -3976.92 GPRESSURE: 2421 -4369.73 -84.8834 -53.6697 -80.2447 -4450.03 11.1281 -63.0928 20.8326 -3958.58 ENERGY: 2421 2585.0403 3617.5298 5563.2297 9.2766 -90625.8805 2291.8660 0.0000 0.0000 0.0000 -76558.9382 0.0000 -76558.9382 -76558.9382 0.0000 -4275.9850 -4259.4446 329585.6008 -4275.9850 -4259.4446 LINE MINIMIZER BRACKET: DX 5.86046e-05 6.51162e-06 DU -0.023623 0.0057241 DUDX -461.98 -24.4767 24.0963 PRESSURE: 2422 -4387.77 -81.1222 -59.0338 -81.1222 -4463.27 14.0931 -59.0338 14.0931 -3976.91 GPRESSURE: 2422 -4369.74 -84.884 -53.6656 -80.2446 -4450.02 11.1255 -63.0862 20.8285 -3958.57 ENERGY: 2422 2585.0417 3617.5304 5563.2296 9.2767 -90625.8855 2291.8687 0.0000 0.0000 0.0000 -76558.9385 0.0000 -76558.9385 -76558.9385 0.0000 -4275.9833 -4259.4439 329585.6008 -4275.9833 -4259.4439 LINE MINIMIZER BRACKET: DX 6.51162e-07 5.86046e-06 DU -0.000365 0.0060891 DUDX -24.4767 -19.6175 24.0963 PRESSURE: 2423 -4387.77 -81.122 -59.0295 -81.122 -4463.26 14.0904 -59.0295 14.0904 -3976.91 GPRESSURE: 2423 -4369.74 -84.8841 -53.6636 -80.2441 -4450.01 11.1241 -63.0822 20.8255 -3958.57 ENERGY: 2423 2585.0429 3617.5310 5563.2295 9.2768 -90625.8902 2291.8710 0.0000 0.0000 0.0000 -76558.9390 0.0000 -76558.9390 -76558.9390 0.0000 -4275.9819 -4259.4436 329585.6008 -4275.9819 -4259.4436 LINE MINIMIZER BRACKET: DX 5.86046e-07 5.27441e-06 DU -0.000479346 0.00656845 DUDX -19.6175 -15.2444 24.0963 PRESSURE: 2424 -4387.78 -81.1211 -59.0257 -81.1211 -4463.26 14.0866 -59.0257 14.0866 -3976.91 GPRESSURE: 2424 -4369.75 -84.8837 -53.6619 -80.2431 -4450.01 11.1215 -63.0788 20.8214 -3958.57 ENERGY: 2424 2585.0440 3617.5315 5563.2293 9.2768 -90625.8950 2291.8732 0.0000 0.0000 0.0000 -76558.9401 0.0000 -76558.9401 -76558.9401 0.0000 -4275.9816 -4259.4440 329585.6008 -4275.9816 -4259.4440 LINE MINIMIZER BRACKET: DX 5.27441e-07 4.74697e-06 DU -0.00107108 0.00763953 DUDX -15.2444 -11.2995 24.0963 PRESSURE: 2425 -4387.78 -81.1215 -59.0215 -81.1215 -4463.25 14.0849 -59.0215 14.0849 -3976.91 GPRESSURE: 2425 -4369.75 -84.8846 -53.6597 -80.2432 -4450.01 11.1208 -63.0748 20.8193 -3958.57 ENERGY: 2425 2585.0450 3617.5320 5563.2292 9.2769 -90625.8972 2291.8751 0.0000 0.0000 0.0000 -76558.9389 0.0000 -76558.9389 -76558.9389 0.0000 -4275.9786 -4259.4420 329585.6008 -4275.9786 -4259.4420 LINE MINIMIZER BRACKET: DX 5.27441e-07 4.74697e-07 DU -0.00107108 0.00118368 DUDX -15.2444 -11.2995 -7.74079 PRESSURE: 2426 -4387.78 -81.1211 -59.0257 -81.1211 -4463.26 14.0866 -59.0257 14.0866 -3976.91 GPRESSURE: 2426 -4369.75 -84.8837 -53.6619 -80.2431 -4450.01 11.1215 -63.0788 20.8214 -3958.57 ENERGY: 2426 2585.0440 3617.5315 5563.2293 9.2768 -90625.8950 2291.8732 0.0000 0.0000 0.0000 -76558.9401 0.0000 -76558.9401 -76558.9401 0.0000 -4275.9816 -4259.4440 329585.6008 -4275.9816 -4259.4440 LINE MINIMIZER REDUCING GRADIENT FROM 7877.77 TO 7.87777 PRESSURE: 2427 -4376.57 -80.3363 -57.5781 -80.3363 -4451.03 15.3198 -57.5781 15.3198 -3957.89 GPRESSURE: 2427 -4371.33 -84.5953 -54.4626 -79.0804 -4448.12 11.5509 -62.1839 20.6395 -3955.21 ENERGY: 2427 2580.3806 3616.2829 5563.0151 9.3365 -90624.4851 2293.5315 0.0000 0.0000 0.0000 -76561.9384 0.0000 -76561.9384 -76561.9384 0.0000 -4261.8286 -4258.2191 329585.6008 -4261.8286 -4258.2191 PRESSURE: 2428 -4367 -79.3959 -56.2324 -79.3959 -4440.46 16.6356 -56.2324 16.6356 -3940.46 GPRESSURE: 2428 -4373.1 -84.178 -55.3487 -77.7741 -4446.29 12.0529 -61.37 20.5218 -3952.02 ENERGY: 2428 2576.6607 3615.3707 5562.8237 9.4193 -90623.1535 2295.3477 0.0000 0.0000 0.0000 -76563.5313 0.0000 -76563.5313 -76563.5313 0.0000 -4249.3047 -4257.1373 329585.6008 -4249.3047 -4257.1373 PRESSURE: 2429 -4352.49 -77.7675 -53.4931 -77.7675 -4424.03 19.288 -53.4931 19.288 -3910.05 GPRESSURE: 2429 -4376.84 -83.6685 -57.0105 -75.4547 -4442.62 13.029 -59.6407 20.2297 -3945.84 ENERGY: 2429 2572.0572 3614.5541 5562.5105 9.6534 -90620.4859 2299.4672 0.0000 0.0000 0.0000 -76562.2437 0.0000 -76562.2437 -76562.2437 0.0000 -4228.8535 -4255.1005 329585.6008 -4228.8535 -4255.1005 LINE MINIMIZER BRACKET: DX 0.000474434 0.000948869 DU -1.59288 1.28764 DUDX -4798.26 -1711.6 4495.34 PRESSURE: 2430 -4362.29 -78.9188 -55.5012 -78.9188 -4435.21 17.3834 -55.5012 17.3834 -3931.37 GPRESSURE: 2430 -4374.07 -84.0042 -55.8564 -77.1002 -4445.24 12.3359 -60.9313 20.458 -3950.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2574.9961 3615.0079 5562.7270 9.4755 -90622.3869 2296.4305 0.0000 0.0000 0.0000 -76563.7499 0.0000 -76563.7499 -76563.7499 0.0000 -4242.9584 -4256.5266 329585.6008 -4242.9584 -4256.5266 LINE MINIMIZER BRACKET: DX 0.000264627 0.000684242 DU -0.21861 1.50625 DUDX -1711.6 14.2857 4495.34 PRESSURE: 2431 -4362.73 -78.9662 -55.5799 -78.9662 -4435.71 17.3143 -55.5799 17.3143 -3932.29 GPRESSURE: 2431 -4373.97 -84.0205 -55.8127 -77.1665 -4445.34 12.3132 -60.9814 20.4707 -3950.48 ENERGY: 2431 2575.1493 3615.0395 5562.7363 9.4696 -90622.4690 2296.3200 0.0000 0.0000 0.0000 -76563.7544 0.0000 -76563.7544 -76563.7544 0.0000 -4243.5780 -4256.5936 329585.6008 -4243.5780 -4256.5936 LINE MINIMIZER BRACKET: DX 0.000238164 2.64627e-05 DU -0.223043 0.0044329 DUDX -1711.6 -158.442 14.2857 PRESSURE: 2432 -4362.63 -78.9544 -55.5585 -78.9544 -4435.59 17.3312 -55.5585 17.3312 -3932.07 GPRESSURE: 2432 -4374 -84.016 -55.8216 -77.1503 -4445.31 12.3186 -60.967 20.4677 -3950.42 ENERGY: 2432 2575.1118 3615.0317 5562.7341 9.4710 -90622.4506 2296.3468 0.0000 0.0000 0.0000 -76563.7552 0.0000 -76563.7552 -76563.7552 0.0000 -4243.4287 -4256.5789 329585.6008 -4243.4287 -4256.5789 LINE MINIMIZER BRACKET: DX 6.43152e-06 2.00311e-05 DU -0.000845404 0.0052783 DUDX -158.442 -116.338 14.2857 PRESSURE: 2433 -4362.57 -78.9461 -55.5475 -78.9461 -4435.52 17.3409 -55.5475 17.3409 -3931.96 GPRESSURE: 2433 -4374.01 -84.0111 -55.825 -77.1396 -4445.29 12.323 -60.9591 20.4678 -3950.4 ENERGY: 2433 2575.0940 3615.0280 5562.7330 9.4717 -90622.4380 2296.3596 0.0000 0.0000 0.0000 -76563.7518 0.0000 -76563.7518 -76563.7518 0.0000 -4243.3532 -4256.5674 329585.6008 -4243.3532 -4256.5674 LINE MINIMIZER BRACKET: DX 6.43152e-06 3.06756e-06 DU -0.000845404 0.00342846 DUDX -158.442 -116.338 -96.3125 PRESSURE: 2434 -4362.63 -78.9544 -55.5585 -78.9544 -4435.59 17.3312 -55.5585 17.3312 -3932.07 GPRESSURE: 2434 -4374 -84.016 -55.8216 -77.1503 -4445.31 12.3186 -60.967 20.4677 -3950.42 ENERGY: 2434 2575.1118 3615.0317 5562.7341 9.4710 -90622.4506 2296.3468 0.0000 0.0000 0.0000 -76563.7552 0.0000 -76563.7552 -76563.7552 0.0000 -4243.4287 -4256.5789 329585.6008 -4243.4287 -4256.5789 LINE MINIMIZER REDUCING GRADIENT FROM 8255.79 TO 8.25579 PRESSURE: 2435 -4363.89 -80.3762 -58.7198 -80.3762 -4440.14 15.5939 -58.7198 15.5939 -3934.3 GPRESSURE: 2435 -4371.09 -85.2369 -59.3668 -77.7991 -4446.05 11.8151 -63.2752 19.3899 -3947.97 ENERGY: 2435 2575.0248 3614.8951 5562.5726 9.4723 -90626.9898 2298.2208 0.0000 0.0000 0.0000 -76566.8043 0.0000 -76566.8043 -76566.8043 0.0000 -4246.1122 -4255.0389 329585.6008 -4246.1122 -4255.0389 PRESSURE: 2436 -4366.78 -81.9201 -61.7957 -81.9201 -4446.22 14.0136 -61.7957 14.0136 -3938.03 GPRESSURE: 2436 -4368.29 -86.595 -62.7986 -78.5921 -4446.68 11.4535 -65.4716 18.4557 -3945.53 ENERGY: 2436 2576.1080 3615.0578 5562.4320 9.4985 -90631.4624 2300.2582 0.0000 0.0000 0.0000 -76568.1079 0.0000 -76568.1079 -76568.1079 0.0000 -4250.3400 -4253.5005 329585.6008 -4250.3400 -4253.5005 PRESSURE: 2437 -4377.5 -84.9982 -68.1792 -84.9982 -4463.59 10.5787 -68.1792 10.5787 -3950.27 GPRESSURE: 2437 -4363.08 -89.3674 -69.8222 -80.1927 -4448.22 10.3969 -70.0238 16.2369 -3941.03 ENERGY: 2437 2581.8025 3616.2816 5562.2130 9.6260 -90640.5218 2304.8389 0.0000 0.0000 0.0000 -76565.7598 0.0000 -76565.7598 -76565.7598 0.0000 -4263.7849 -4250.7771 329585.6008 -4263.7849 -4250.7771 LINE MINIMIZER BRACKET: DX 0.000463585 0.00092717 DU -1.3036 2.3481 DUDX -4681.97 -1091.99 6149.26 PRESSURE: 2438 -4367.92 -82.3953 -62.7541 -82.3953 -4448.38 13.4994 -62.7541 13.4994 -3939.45 GPRESSURE: 2438 -4367.42 -87.0199 -63.8615 -78.8414 -4446.88 11.302 -66.1596 18.1304 -3944.81 ENERGY: 2438 2576.6643 3615.1655 5562.3937 9.5113 -90632.7969 2300.9046 0.0000 0.0000 0.0000 -76568.1575 0.0000 -76568.1575 -76568.1575 0.0000 -4251.9162 -4253.0373 329585.6008 -4251.9162 -4253.0373 LINE MINIMIZER BRACKET: DX 0.000139668 0.000787502 DU -0.0495687 2.39767 DUDX -1091.99 -7.07216 6149.26 LINE MINIMIZER REDUCING GRADIENT FROM 8373.84 TO 8.37384 PRESSURE: 2439 -4378.7 -80.511 -59.5671 -80.511 -4453.69 13.8168 -59.5671 13.8168 -3947.62 GPRESSURE: 2439 -4365.85 -84.6943 -61.8246 -76.293 -4442.16 12.9167 -62.7413 19.2511 -3940.22 ENERGY: 2439 2580.3805 3615.9116 5562.2469 9.4714 -90641.8730 2302.7024 0.0000 0.0000 0.0000 -76571.1601 0.0000 -76571.1601 -76571.1601 0.0000 -4260.0035 -4249.4108 329585.6008 -4260.0035 -4249.4108 PRESSURE: 2440 -4391.18 -78.666 -56.3761 -78.666 -4460.85 14.09 -56.3761 14.09 -3957.31 GPRESSURE: 2440 -4364.44 -82.4471 -59.7681 -73.7994 -4437.58 14.486 -59.3082 20.3254 -3935.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2585.1931 3616.9608 5562.1254 9.4667 -90650.9650 2304.6658 0.0000 0.0000 0.0000 -76572.5532 0.0000 -76572.5532 -76572.5532 0.0000 -4269.7794 -4245.8849 329585.6008 -4269.7794 -4245.8849 PRESSURE: 2441 -4421.38 -75.1003 -49.9614 -75.1003 -4480.13 14.8629 -49.9614 14.8629 -3981.72 GPRESSURE: 2441 -4362.17 -78.1945 -55.5756 -69.0228 -4428.3 17.8239 -52.3826 22.6568 -3926.96 ENERGY: 2441 2598.1156 3619.9698 5561.9568 9.5623 -90669.2235 2309.1079 0.0000 0.0000 0.0000 -76570.5110 0.0000 -76570.5110 -76570.5110 0.0000 -4294.4099 -4239.1397 329585.6008 -4294.4099 -4239.1397 LINE MINIMIZER BRACKET: DX 0.000454512 0.000909023 DU -1.39309 2.04223 DUDX -4836.27 -1287.74 5861.33 PRESSURE: 2442 -4396.2 -78.0176 -55.1587 -78.0176 -4463.83 14.2198 -55.1587 14.2198 -3961.29 GPRESSURE: 2442 -4364.01 -81.6627 -58.9597 -72.9245 -4435.86 15.0806 -58.001 20.7453 -3934.04 ENERGY: 2442 2587.2193 3617.4185 5562.0874 9.4737 -90654.2917 2305.4232 0.0000 0.0000 0.0000 -76572.6696 0.0000 -76572.6696 -76572.6696 0.0000 -4273.7717 -4244.6366 329585.6008 -4273.7717 -4244.6366 LINE MINIMIZER BRACKET: DX 0.000165601 0.000743422 DU -0.116389 2.15862 DUDX -1287.74 9.0365 5861.33 PRESSURE: 2443 -4395.68 -78.0739 -55.274 -78.0739 -4463.5 14.2048 -55.274 14.2048 -3960.87 GPRESSURE: 2443 -4364.05 -81.7308 -59.0347 -73.0035 -4436.01 15.0196 -58.1253 20.7019 -3934.19 ENERGY: 2443 2587.0101 3617.3709 5562.0911 9.4728 -90653.9499 2305.3465 0.0000 0.0000 0.0000 -76572.6586 0.0000 -76572.6586 -76572.6586 0.0000 -4273.3518 -4244.7498 329585.6008 -4273.3518 -4244.7498 LINE MINIMIZER BRACKET: DX 1.65601e-05 0.000743422 DU -0.0110227 2.15862 DUDX -120.713 9.0365 5861.33 PRESSURE: 2444 -4396.15 -78.0276 -55.1687 -78.0276 -4463.8 14.2165 -55.1687 14.2165 -3961.25 GPRESSURE: 2444 -4364.01 -81.674 -58.9654 -72.9367 -4435.88 15.0727 -58.0115 20.7391 -3934.06 ENERGY: 2444 2587.1983 3617.4137 5562.0878 9.4736 -90654.2585 2305.4155 0.0000 0.0000 0.0000 -76572.6696 0.0000 -76572.6696 -76572.6696 0.0000 -4273.7308 -4244.6490 329585.6008 -4273.7308 -4244.6490 LINE MINIMIZER BRACKET: DX 1.49041e-05 1.65601e-06 DU -0.0110297 7.00912e-06 DUDX -120.713 -3.92447 9.0365 LINE MINIMIZER REDUCING GRADIENT FROM 7978.94 TO 7.97894 PRESSURE: 2445 -4392.02 -79.8264 -57.5808 -79.8264 -4459.37 15.5249 -57.5808 15.5249 -3957.39 GPRESSURE: 2445 -4365.52 -83.0512 -61.792 -74.6976 -4435.25 15.2062 -60.0481 20.4292 -3935.74 ENERGY: 2445 2586.4671 3617.3691 5561.8433 9.4146 -90657.9173 2307.2739 0.0000 0.0000 0.0000 -76575.5494 0.0000 -76575.5494 -76575.5494 0.0000 -4269.5943 -4245.5020 329585.6008 -4269.5943 -4245.5020 PRESSURE: 2446 -4389.43 -81.6695 -59.8801 -81.6695 -4456.6 16.8238 -59.8801 16.8238 -3955.01 GPRESSURE: 2446 -4367.06 -84.5169 -64.489 -76.534 -4434.64 15.3308 -61.9528 20.1077 -3937.43 ENERGY: 2446 2586.8691 3617.6608 5561.6191 9.3755 -90661.5246 2309.2970 0.0000 0.0000 0.0000 -76576.7031 0.0000 -76576.7031 -76576.7031 0.0000 -4267.0113 -4246.3789 329585.6008 -4267.0113 -4246.3789 PRESSURE: 2447 -4389.3 -85.3751 -64.6307 -85.3751 -4456.12 19.2653 -64.6307 19.2653 -3955.29 GPRESSURE: 2447 -4370.67 -87.5979 -69.9852 -80.3424 -4433.6 15.439 -65.8726 19.3105 -3941.5 ENERGY: 2447 2591.0773 3619.2545 5561.2311 9.3553 -90668.9364 2313.8557 0.0000 0.0000 0.0000 -76574.1624 0.0000 -76574.1624 -76574.1624 0.0000 -4266.9019 -4248.5899 329585.6008 -4266.9019 -4248.5899 LINE MINIMIZER BRACKET: DX 0.00046271 0.000925419 DU -1.15375 2.54069 DUDX -4390.01 -792.618 6443.28 PRESSURE: 2448 -4389.09 -82.0775 -60.403 -82.0775 -4456.29 17.0895 -60.403 17.0895 -3954.73 GPRESSURE: 2448 -4367.44 -84.8437 -65.0984 -76.9439 -4434.6 15.3352 -62.3861 20.0112 -3937.88 ENERGY: 2448 2587.1146 3617.7723 5561.5716 9.3694 -90662.3768 2309.7732 0.0000 0.0000 0.0000 -76576.7756 0.0000 -76576.7756 -76576.7756 0.0000 -4266.7051 -4246.6369 329585.6008 -4266.7051 -4246.6369 LINE MINIMIZER BRACKET: DX 0.000103659 0.00082176 DU -0.0724474 2.61314 DUDX -792.618 14.6981 6443.28 PRESSURE: 2449 -4389.11 -82.032 -60.3481 -82.032 -4456.31 17.0695 -60.3481 17.0695 -3954.74 GPRESSURE: 2449 -4367.39 -84.8074 -65.035 -76.8986 -4434.59 15.3419 -62.3407 20.0273 -3937.81 ENERGY: 2449 2587.0875 3617.7604 5561.5763 9.3699 -90662.2805 2309.7252 0.0000 0.0000 0.0000 -76576.7611 0.0000 -76576.7611 -76576.7611 0.0000 -4266.7191 -4246.5977 329585.6008 -4266.7191 -4246.5977 LINE MINIMIZER BRACKET: DX 1.03659e-05 0.00082176 DU -0.0144948 2.61314 DUDX -66.0076 14.6981 6443.28 PRESSURE: 2450 -4389.09 -82.0695 -60.3961 -82.0695 -4456.3 17.0889 -60.3961 17.0889 -3954.74 GPRESSURE: 2450 -4367.43 -84.8366 -65.0905 -76.936 -4434.6 15.3369 -62.3801 20.014 -3937.87 TIMING: 2450 CPU: 24.9184, 0.00982276/step Wall: 24.9184, 0.00982276/step, 0.00422924 hours remaining, 3706.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450 2587.1119 3617.7711 5561.5721 9.3694 -90662.3685 2309.7684 0.0000 0.0000 0.0000 -76576.7755 0.0000 -76576.7755 -76576.7755 0.0000 -4266.7081 -4246.6348 329585.6008 -4266.7081 -4246.6348 LINE MINIMIZER BRACKET: DX 1.03659e-06 0.00082176 DU -5.27397e-05 2.61314 DUDX 6.63845 14.6981 6443.28 PRESSURE: 2451 -4389.09 -82.0775 -60.403 -82.0775 -4456.29 17.0895 -60.403 17.0895 -3954.73 GPRESSURE: 2451 -4367.44 -84.8437 -65.0984 -76.9439 -4434.6 15.3352 -62.3861 20.0112 -3937.88 ENERGY: 2451 2587.1146 3617.7723 5561.5716 9.3694 -90662.3768 2309.7732 0.0000 0.0000 0.0000 -76576.7756 0.0000 -76576.7756 -76576.7756 0.0000 -4266.7051 -4246.6370 329585.6008 -4266.7051 -4246.6370 LINE MINIMIZER REDUCING GRADIENT FROM 7561.6 TO 7.5616 PRESSURE: 2452 -4370.84 -83.7229 -59.5281 -83.7229 -4440.83 15.3244 -59.5281 15.3244 -3935.42 GPRESSURE: 2452 -4365.53 -85.8479 -62.4031 -78.8856 -4432.15 12.431 -59.9313 16.4003 -3933.64 ENERGY: 2452 2582.4863 3616.7457 5561.3234 9.2859 -90660.9923 2311.6238 0.0000 0.0000 0.0000 -76579.5272 0.0000 -76579.5272 -76579.5272 0.0000 -4249.0283 -4243.7748 329585.6008 -4249.0283 -4243.7748 PRESSURE: 2453 -4354.11 -85.3275 -58.5843 -85.3275 -4426.99 13.6331 -58.5843 13.6331 -3917.65 GPRESSURE: 2453 -4363.73 -86.8679 -59.6097 -80.8363 -4429.78 9.5846 -57.3809 12.8484 -3929.56 ENERGY: 2453 2578.9955 3616.0475 5561.0950 9.2280 -90659.6273 2313.6348 0.0000 0.0000 0.0000 -76580.6264 0.0000 -76580.6264 -76580.6264 0.0000 -4232.9170 -4241.0227 329585.6008 -4232.9170 -4241.0227 PRESSURE: 2454 -4325.25 -88.6844 -56.8687 -88.6844 -4403.96 10.2211 -56.8687 10.2211 -3886.38 GPRESSURE: 2454 -4360.48 -89.1848 -54.1212 -84.9905 -4425 3.82632 -52.3787 5.65356 -3921.47 ENERGY: 2454 2575.4321 3615.6371 5560.6991 9.1901 -90656.8075 2318.1560 0.0000 0.0000 0.0000 -76577.6931 0.0000 -76577.6931 -76577.6931 0.0000 -4205.1980 -4235.6499 329585.6008 -4205.1980 -4235.6499 LINE MINIMIZER BRACKET: DX 0.000471333 0.000942667 DU -1.09918 2.93326 DUDX -4045.89 -520.296 6580.06 PRESSURE: 2455 -4350.92 -85.6564 -58.4046 -85.6564 -4424.4 13.2799 -58.4046 13.2799 -3914.23 GPRESSURE: 2455 -4363.35 -87.0878 -59.0601 -81.2389 -4429.3 8.9979 -56.8763 12.1211 -3928.71 ENERGY: 2455 2578.4340 3615.9473 5561.0517 9.2196 -90659.3274 2314.0566 0.0000 0.0000 0.0000 -76580.6182 0.0000 -76580.6182 -76580.6182 0.0000 -4229.8480 -4240.4511 329585.6008 -4229.8480 -4240.4511 LINE MINIMIZER BRACKET: DX 0.000471333 9.42667e-05 DU -1.09918 0.00814174 DUDX -4045.89 -520.296 186.882 PRESSURE: 2456 -4352.75 -85.4394 -58.5186 -85.4394 -4425.86 13.4784 -58.5186 13.4784 -3916.2 GPRESSURE: 2456 -4363.58 -86.9341 -59.3854 -80.9802 -4429.57 9.32881 -57.175 12.5328 -3929.21 ENERGY: 2456 2578.7491 3616.0030 5561.0764 9.2243 -90659.5086 2313.8149 0.0000 0.0000 0.0000 -76580.6410 0.0000 -76580.6410 -76580.6410 0.0000 -4231.6050 -4240.7887 329585.6008 -4231.6050 -4240.7887 LINE MINIMIZER BRACKET: DX 4.04231e-05 5.38436e-05 DU -0.0146295 0.0227713 DUDX -520.296 -217.172 186.882 PRESSURE: 2457 -4352.43 -85.4832 -58.4992 -85.4832 -4425.6 13.4451 -58.4992 13.4451 -3915.86 GPRESSURE: 2457 -4363.54 -86.9671 -59.3294 -81.0306 -4429.51 9.27328 -57.1238 12.4638 -3929.12 ENERGY: 2457 2578.6946 3615.9932 5561.0722 9.2234 -90659.4698 2313.8557 0.0000 0.0000 0.0000 -76580.6306 0.0000 -76580.6306 -76580.6306 0.0000 -4231.2960 -4240.7223 329585.6008 -4231.2960 -4240.7223 LINE MINIMIZER BRACKET: DX 4.04231e-05 9.13417e-06 DU -0.0146295 0.0104321 DUDX -520.296 -217.172 -148.67 PRESSURE: 2458 -4352.75 -85.4394 -58.5186 -85.4394 -4425.86 13.4784 -58.5186 13.4784 -3916.2 GPRESSURE: 2458 -4363.58 -86.9341 -59.3854 -80.9802 -4429.57 9.3288 -57.175 12.5328 -3929.21 ENERGY: 2458 2578.7491 3616.0030 5561.0764 9.2243 -90659.5086 2313.8149 0.0000 0.0000 0.0000 -76580.6410 0.0000 -76580.6410 -76580.6410 0.0000 -4231.6050 -4240.7887 329585.6008 -4231.6050 -4240.7887 LINE MINIMIZER REDUCING GRADIENT FROM 7887.51 TO 7.88751 PRESSURE: 2459 -4342.89 -81.5204 -58.0343 -81.5204 -4414.59 13.3231 -58.0343 13.3231 -3907.27 GPRESSURE: 2459 -4356.74 -82.6028 -57.9778 -77.6841 -4422.55 10.1572 -55.9393 12.5027 -3922.73 ENERGY: 2459 2576.9460 3615.5430 5560.9391 9.1877 -90661.8622 2315.8010 0.0000 0.0000 0.0000 -76583.4455 0.0000 -76583.4455 -76583.4455 0.0000 -4221.5858 -4234.0059 329585.6008 -4221.5858 -4234.0059 LDB: ============= START OF LOAD BALANCING ============== 46.6909 LDB: ============== END OF LOAD BALANCING =============== 46.691 LDB: =============== DONE WITH MIGRATION ================ 46.6919 Info: useSync: 1 useProxySync: 0 PRESSURE: 2460 -4334.69 -77.5446 -57.6211 -77.5446 -4405.07 13.0584 -57.6211 13.0584 -3899.98 GPRESSURE: 2460 -4350.11 -78.2668 -56.625 -74.3775 -4415.67 10.8744 -54.758 12.3476 -3916.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2576.1710 3615.3984 5560.8232 9.1793 -90664.3221 2317.9504 0.0000 0.0000 0.0000 -76584.7998 0.0000 -76584.7998 -76584.7998 0.0000 -4213.2479 -4227.4095 329585.6008 -4213.2479 -4227.4095 PRESSURE: 2461 -4323.02 -69.4922 -56.8105 -69.4922 -4390.81 12.5645 -56.8105 12.5645 -3889.89 GPRESSURE: 2461 -4337.22 -69.6462 -53.896 -67.8018 -4401.91 12.3185 -52.3782 12.0277 -3904.07 ENERGY: 2461 2577.7162 3616.0547 5560.6566 9.2465 -90669.2550 2322.7579 0.0000 0.0000 0.0000 -76582.8231 0.0000 -76582.8231 -76582.8231 0.0000 -4201.2411 -4214.4009 329585.6008 -4201.2411 -4214.4009 LINE MINIMIZER BRACKET: DX 0.00046498 0.000929961 DU -1.3543 1.97668 DUDX -4576.4 -1252.15 5450.74 PRESSURE: 2462 -4332.12 -76.0001 -57.4835 -76.0001 -4401.95 12.9625 -57.4835 12.9625 -3897.61 GPRESSURE: 2462 -4347.75 -76.5993 -56.1341 -73.0922 -4413.13 11.1433 -54.3345 12.2885 -3914.08 ENERGY: 2462 2576.1453 3615.4248 5560.7858 9.1833 -90665.2417 2318.7897 0.0000 0.0000 0.0000 -76584.9128 0.0000 -76584.9128 -76584.9128 0.0000 -4210.5606 -4224.9889 329585.6008 -4210.5606 -4224.9889 LINE MINIMIZER BRACKET: DX 0.000172373 0.000757588 DU -0.113006 2.08969 DUDX -1252.15 -16.4834 5450.74 PRESSURE: 2463 -4331.02 -75.3732 -57.4155 -75.3732 -4400.63 12.9262 -57.4155 12.9262 -3896.64 GPRESSURE: 2463 -4346.68 -75.9218 -55.9107 -72.579 -4411.99 11.2654 -54.1393 12.2673 -3913.05 ENERGY: 2463 2576.1789 3615.4502 5560.7703 9.1863 -90665.6326 2319.1659 0.0000 0.0000 0.0000 -76584.8810 0.0000 -76584.8810 -76584.8810 0.0000 -4209.4314 -4223.9100 329585.6008 -4209.4314 -4223.9100 LINE MINIMIZER BRACKET: DX 0.000172373 7.57588e-05 DU -0.113006 0.0317189 DUDX -1252.15 -16.4834 527.659 PRESSURE: 2464 -4332 -75.9394 -57.4728 -75.9394 -4401.82 12.9616 -57.4728 12.9616 -3897.52 GPRESSURE: 2464 -4347.64 -76.5334 -56.1077 -73.0427 -4413.02 11.1591 -54.3111 12.289 -3913.99 ENERGY: 2464 2576.1474 3615.4270 5560.7842 9.1836 -90665.2818 2318.8271 0.0000 0.0000 0.0000 -76584.9125 0.0000 -76584.9125 -76584.9125 0.0000 -4210.4470 -4224.8818 329585.6008 -4210.4470 -4224.8818 LINE MINIMIZER BRACKET: DX 0.000172373 7.57588e-06 DU -0.113006 0.000314354 DUDX -1252.15 -16.4834 38.0038 PRESSURE: 2465 -4332.09 -75.9935 -57.4836 -75.9935 -4401.93 12.9622 -57.4836 12.9622 -3897.59 GPRESSURE: 2465 -4347.72 -76.5916 -56.1318 -73.0873 -4413.12 11.1453 -54.3332 12.2884 -3914.06 ENERGY: 2465 2576.1456 3615.4251 5560.7856 9.1834 -90665.2404 2318.7950 0.0000 0.0000 0.0000 -76584.9058 0.0000 -76584.9058 -76584.9058 0.0000 -4210.5363 -4224.9655 329585.6008 -4210.5363 -4224.9655 LINE MINIMIZER BRACKET: DX 0.000172373 1.07694e-06 DU -0.113006 0.00700554 DUDX -1252.15 -16.4834 -8.78148 PRESSURE: 2466 -4332.12 -76.0001 -57.4835 -76.0001 -4401.95 12.9625 -57.4835 12.9625 -3897.61 GPRESSURE: 2466 -4347.75 -76.5993 -56.1341 -73.0922 -4413.13 11.1433 -54.3345 12.2884 -3914.08 ENERGY: 2466 2576.1453 3615.4248 5560.7858 9.1833 -90665.2417 2318.7897 0.0000 0.0000 0.0000 -76584.9128 0.0000 -76584.9128 -76584.9128 0.0000 -4210.5606 -4224.9889 329585.6008 -4210.5606 -4224.9889 LINE MINIMIZER REDUCING GRADIENT FROM 7080.94 TO 7.08094 PRESSURE: 2467 -4343.62 -77.4223 -57.4553 -77.4223 -4410.12 11.0268 -57.4553 11.0268 -3909.96 GPRESSURE: 2467 -4346.28 -77.7245 -55.9834 -75.829 -4412.37 11.0226 -54.0293 11.6993 -3914.09 ENERGY: 2467 2579.6010 3616.4067 5560.6370 9.2288 -90674.5648 2321.0984 0.0000 0.0000 0.0000 -76587.5930 0.0000 -76587.5930 -76587.5930 0.0000 -4221.2332 -4224.2464 329585.6008 -4221.2332 -4224.2464 PRESSURE: 2468 -4356.77 -78.766 -57.4632 -78.766 -4419.87 9.13373 -57.4632 9.13373 -3923.63 GPRESSURE: 2468 -4345.1 -78.8067 -55.8444 -78.5088 -4411.69 10.9488 -53.7344 11.1462 -3914.09 ENERGY: 2468 2583.9589 3617.6720 5560.5047 9.2926 -90683.9605 2323.5647 0.0000 0.0000 0.0000 -76588.9677 0.0000 -76588.9677 -76588.9677 0.0000 -4233.4270 -4223.6290 329585.6008 -4233.4270 -4223.6290 PRESSURE: 2469 -4387.51 -81.5491 -57.7396 -81.5491 -4443.79 5.26998 -57.7396 5.26998 -3954.96 GPRESSURE: 2469 -4343.07 -81.1569 -55.7733 -84.0357 -4410.27 10.7302 -53.3356 9.94086 -3914.09 ENERGY: 2469 2595.3907 3621.0520 5560.2894 9.4757 -90702.7298 2328.9858 0.0000 0.0000 0.0000 -76587.5362 0.0000 -76587.5362 -76587.5362 0.0000 -4262.0860 -4222.4786 329585.6008 -4262.0860 -4222.4786 LINE MINIMIZER BRACKET: DX 0.000481094 0.000962187 DU -1.37476 1.43155 DUDX -4245.37 -1400.37 4333.18 PRESSURE: 2470 -4363.65 -79.4164 -57.5054 -79.4164 -4425.15 8.22846 -57.5054 8.22846 -3930.71 GPRESSURE: 2470 -4344.53 -79.3438 -55.8043 -79.8126 -4411.37 10.9274 -53.6209 10.8912 -3914.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2586.3972 3618.3874 5560.4465 9.3302 -90688.4986 2324.8183 0.0000 0.0000 0.0000 -76589.1191 0.0000 -76589.1191 -76589.1191 0.0000 -4239.8351 -4223.3231 329585.6008 -4239.8351 -4223.3231 LINE MINIMIZER BRACKET: DX 0.000233264 0.000728923 DU -0.151353 1.58291 DUDX -1400.37 -16.4311 4333.18 PRESSURE: 2471 -4365.9 -79.6396 -57.5139 -79.6396 -4426.85 7.94602 -57.5139 7.94602 -3933.01 GPRESSURE: 2471 -4344.39 -79.5314 -55.7886 -80.2407 -4411.26 10.9202 -53.5819 10.8099 -3914.08 ENERGY: 2471 2587.2028 3618.6246 5560.4291 9.3428 -90689.9275 2325.2179 0.0000 0.0000 0.0000 -76589.1103 0.0000 -76589.1103 -76589.1103 0.0000 -4241.9194 -4223.2427 329585.6008 -4241.9194 -4223.2427 LINE MINIMIZER BRACKET: DX 0.000233264 7.28923e-05 DU -0.151353 0.00879508 DUDX -1400.37 -16.4311 416.81 PRESSURE: 2472 -4363.88 -79.4379 -57.4969 -79.4379 -4425.3 8.18683 -57.4969 8.18683 -3930.95 GPRESSURE: 2472 -4344.52 -79.3613 -55.7924 -79.8542 -4411.35 10.9135 -53.6069 10.8695 -3914.07 ENERGY: 2472 2586.4768 3618.4108 5560.4447 9.3314 -90688.6416 2324.8581 0.0000 0.0000 0.0000 -76589.1198 0.0000 -76589.1198 -76589.1198 0.0000 -4240.0423 -4223.3154 329585.6008 -4240.0423 -4223.3154 LINE MINIMIZER BRACKET: DX 7.28923e-06 6.5603e-05 DU -0.000659376 0.00945445 DUDX -16.4311 26.9082 416.81 PRESSURE: 2473 -4363.85 -79.4362 -57.4973 -79.4362 -4425.28 8.19145 -57.4973 8.19145 -3930.92 GPRESSURE: 2473 -4344.52 -79.3601 -55.793 -79.8502 -4411.35 10.915 -53.608 10.8717 -3914.07 ENERGY: 2473 2586.4677 3618.4082 5560.4449 9.3313 -90688.6240 2324.8535 0.0000 0.0000 0.0000 -76589.1185 0.0000 -76589.1185 -76589.1185 0.0000 -4240.0170 -4223.3147 329585.6008 -4240.0170 -4223.3147 LINE MINIMIZER BRACKET: DX 8.35584e-07 6.5603e-05 DU -0.00130431 0.00945445 DUDX 21.9451 26.9082 416.81 PRESSURE: 2474 -4363.88 -79.4379 -57.4969 -79.4379 -4425.3 8.18683 -57.4969 8.18683 -3930.95 GPRESSURE: 2474 -4344.52 -79.3613 -55.7924 -79.8542 -4411.35 10.9135 -53.6069 10.8695 -3914.07 ENERGY: 2474 2586.4768 3618.4108 5560.4447 9.3314 -90688.6416 2324.8581 0.0000 0.0000 0.0000 -76589.1197 0.0000 -76589.1197 -76589.1197 0.0000 -4240.0423 -4223.3154 329585.6008 -4240.0423 -4223.3154 LINE MINIMIZER REDUCING GRADIENT FROM 7327.63 TO 7.32763 PRESSURE: 2475 -4366.16 -77.6363 -53.0607 -77.6363 -4425.94 6.16796 -53.0607 6.16796 -3928.55 GPRESSURE: 2475 -4346.45 -77.5467 -51.1677 -79.3578 -4409.99 8.90599 -49.6883 8.8633 -3911.09 ENERGY: 2475 2587.1246 3618.4966 5560.2653 9.3321 -90694.1800 2327.1818 0.0000 0.0000 0.0000 -76591.7795 0.0000 -76591.7795 -76591.7795 0.0000 -4240.2165 -4222.5093 329585.6008 -4240.2165 -4222.5093 PRESSURE: 2476 -4369.81 -75.8202 -48.6381 -75.8202 -4428.11 4.02674 -48.6381 4.02674 -3927.64 GPRESSURE: 2476 -4348.32 -75.7253 -46.5297 -78.8534 -4408.6 6.77163 -45.7552 6.7346 -3908.22 ENERGY: 2476 2588.8446 3618.8722 5560.1022 9.3572 -90699.6713 2329.6694 0.0000 0.0000 0.0000 -76592.8257 0.0000 -76592.8257 -76592.8257 0.0000 -4241.8538 -4221.7147 329585.6008 -4241.8538 -4221.7147 PRESSURE: 2477 -4381.81 -72.3605 -39.7756 -72.3605 -4437.21 -0.0560182 -39.7756 -0.0560182 -3930.12 GPRESSURE: 2477 -4352.53 -72.331 -37.1755 -78.053 -4405.89 2.70301 -37.7989 2.62082 -3902.64 ENERGY: 2477 2595.5074 3620.4931 5559.8240 9.4816 -90710.6916 2335.1525 0.0000 0.0000 0.0000 -76590.2330 0.0000 -76590.2330 -76590.2330 0.0000 -4249.7133 -4220.3521 329585.6008 -4249.7133 -4220.3521 LINE MINIMIZER BRACKET: DX 0.000467948 0.000935896 DU -1.04618 2.59268 DUDX -4016.13 -695.092 5991.08 PRESSURE: 2478 -4370.77 -75.4816 -47.7678 -75.4816 -4428.72 3.60519 -47.7678 3.60519 -3927.6 GPRESSURE: 2478 -4348.75 -75.3882 -45.6126 -78.7784 -4408.31 6.35066 -44.9798 6.31206 -3907.62 ENERGY: 2478 2589.3187 3618.9825 5560.0714 9.3652 -90700.7701 2330.1884 0.0000 0.0000 0.0000 -76592.8439 0.0000 -76592.8439 -76592.8439 0.0000 -4242.3617 -4221.5604 329585.6008 -4242.3617 -4221.5604 LINE MINIMIZER BRACKET: DX 9.38624e-05 0.000842033 DU -0.0181661 2.61084 DUDX -695.092 -27.4734 5991.08 PRESSURE: 2479 -4371.64 -75.1861 -46.9765 -75.1861 -4429.35 3.21003 -46.9765 3.21003 -3927.67 GPRESSURE: 2479 -4349.1 -75.0951 -44.7777 -78.7218 -4408.08 5.95837 -44.2722 5.91924 -3907.15 ENERGY: 2479 2589.7809 3619.0913 5560.0443 9.3733 -90701.7728 2330.6598 0.0000 0.0000 0.0000 -76592.8232 0.0000 -76592.8232 -76592.8232 0.0000 -4242.8889 -4221.4430 329585.6008 -4242.8889 -4221.4430 LDB: ============= START OF LOAD BALANCING ============== 46.8901 LDB: Largest compute 150 load 0.022778 is 13.6% of average load 0.167862 LDB: Average compute 0.005464 is 3.3% of average load 0.167862 LDB: TIME 46.8931 LOAD: AVG 0.167862 MAX 0.185927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.04 MB LDB: TIME 46.8953 LOAD: AVG 0.167862 MAX 0.185927 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.04 MB LDB: TIME 46.8992 LOAD: AVG 0.167862 MAX 0.177176 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3706.04 MB LDB: ============== END OF LOAD BALANCING =============== 46.9012 LDB: =============== DONE WITH MIGRATION ================ 46.9037 LINE MINIMIZER BRACKET: DX 9.38624e-05 8.42033e-05 DU -0.0181661 0.0206446 DUDX -695.092 -27.4734 572.163 Info: useSync: 1 useProxySync: 0 PRESSURE: 2480 -4370.86 -75.4473 -47.689 -75.4473 -4428.78 3.5633 -47.689 3.5633 -3927.61 GPRESSURE: 2480 -4348.79 -75.3545 -45.5299 -78.7677 -4408.29 6.30795 -44.91 6.27084 -3907.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2589.3634 3618.9929 5560.0687 9.3660 -90700.8730 2330.2353 0.0000 0.0000 0.0000 -76592.8467 0.0000 -76592.8467 -76592.8467 0.0000 -4242.4152 -4221.5516 329585.6008 -4242.4152 -4221.5516 LINE MINIMIZER BRACKET: DX 8.42033e-06 7.5783e-05 DU -0.00280487 0.0234495 DUDX -27.4734 32.4657 572.163 PRESSURE: 2481 -4370.85 -75.4496 -47.6978 -75.4496 -4428.77 3.56581 -47.6978 3.56581 -3927.6 GPRESSURE: 2481 -4348.79 -75.3569 -45.5391 -78.7677 -4408.29 6.31052 -44.9179 6.27312 -3907.58 ENERGY: 2481 2589.3589 3618.9919 5560.0689 9.3659 -90700.8609 2330.2306 0.0000 0.0000 0.0000 -76592.8446 0.0000 -76592.8446 -76592.8446 0.0000 -4242.4077 -4221.5505 329585.6008 -4242.4077 -4221.5505 LINE MINIMIZER BRACKET: DX 8.42033e-07 7.5783e-05 DU -0.00210664 0.0234495 DUDX 26.4648 32.4657 572.163 PRESSURE: 2482 -4370.86 -75.4473 -47.689 -75.4473 -4428.78 3.5633 -47.689 3.5633 -3927.61 GPRESSURE: 2482 -4348.79 -75.3545 -45.5299 -78.7677 -4408.29 6.30794 -44.91 6.27084 -3907.58 ENERGY: 2482 2589.3634 3618.9929 5560.0687 9.3660 -90700.8730 2330.2353 0.0000 0.0000 0.0000 -76592.8467 0.0000 -76592.8467 -76592.8467 0.0000 -4242.4152 -4221.5516 329585.6008 -4242.4152 -4221.5516 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8459.49 TO 8.45949 PRESSURE: 2483 -4197.47 -84.6596 -114.57 -84.6596 -4303.16 42.8753 -114.57 42.8753 -3817.1 GPRESSURE: 2483 -4322.94 -86.2512 -121.29 -78.4399 -4410.23 41.8014 -119.097 33.5802 -3924.36 ENERGY: 2483 2615.7197 3619.1558 5560.5434 8.9280 -90644.0005 2327.6357 0.0000 0.0000 0.0000 -76512.0179 0.0000 -76512.0179 -76512.0179 0.0000 -4105.9109 -4219.1736 329585.6008 -4105.9109 -4219.1736 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 80.8288 DUDX -8459.49 -8459.49 47902.8 PRESSURE: 2484 -4342.47 -76.5645 -57.4904 -76.5645 -4408.04 9.33562 -57.4904 9.33562 -3908.6 GPRESSURE: 2484 -4343.17 -76.6949 -56.6102 -78.4216 -4407.23 11.48 -55.7232 10.2101 -3908.32 ENERGY: 2484 2581.1759 3616.7637 5560.0852 9.2138 -90692.3328 2329.6783 0.0000 0.0000 0.0000 -76595.4159 0.0000 -76595.4159 -76595.4159 0.0000 -4219.7056 -4219.5747 329585.6008 -4219.7056 -4219.5747 LINE MINIMIZER BRACKET: DX 0.000614513 0.00348149 DU -2.56915 83.398 DUDX -8459.49 5.60692 47902.8 LINE MINIMIZER REDUCING GRADIENT FROM 6403.98 TO 6.40398 PRESSURE: 2485 -4325.67 -75.3023 -55.795 -75.3023 -4391.34 8.85767 -55.795 8.85767 -3890.65 GPRESSURE: 2485 -4341.94 -75.7755 -55.5875 -76.4322 -4403.64 10.1839 -54.6836 8.28622 -3904.61 ENERGY: 2485 2575.8817 3615.4516 5560.0308 9.1240 -90687.8964 2328.9875 0.0000 0.0000 0.0000 -76598.4208 0.0000 -76598.4208 -76598.4208 0.0000 -4202.5542 -4216.7270 329585.6008 -4202.5542 -4216.7270 PRESSURE: 2486 -4309.24 -74.0556 -54.091 -74.0556 -4374.89 8.42843 -54.091 8.42843 -3872.97 GPRESSURE: 2486 -4340.81 -74.874 -54.5616 -74.4627 -4400.07 8.92998 -53.643 6.40544 -3900.94 ENERGY: 2486 2571.3972 3614.5091 5559.9920 9.0690 -90683.4551 2328.3503 0.0000 0.0000 0.0000 -76600.1375 0.0000 -76600.1375 -76600.1375 0.0000 -4185.6999 -4213.9383 329585.6008 -4185.6999 -4213.9383 PRESSURE: 2487 -4277.25 -71.6274 -50.6402 -71.6274 -4342.92 7.59566 -50.6402 7.59566 -3838.38 GPRESSURE: 2487 -4338.72 -73.1512 -52.4844 -70.5953 -4393.1 6.41844 -51.561 2.63803 -3893.69 ENERGY: 2487 2564.8591 3613.7325 5559.9611 9.0640 -90674.5290 2327.2362 0.0000 0.0000 0.0000 -76599.6761 0.0000 -76599.6761 -76599.6761 0.0000 -4152.8491 -4208.5008 329585.6008 -4152.8491 -4208.5008 LINE MINIMIZER BRACKET: DX 0.000566139 0.00113228 DU -1.71674 0.461372 DUDX -4139.29 -1873.81 2659.25 PRESSURE: 2488 -4295.94 -73.0641 -52.6501 -73.0641 -4361.63 8.08139 -52.6501 8.08139 -3858.63 GPRESSURE: 2488 -4339.91 -74.168 -53.6818 -72.8788 -4397.19 7.89918 -52.7587 4.85685 -3897.94 ENERGY: 2488 2568.3197 3614.0113 5559.9717 9.0500 -90679.7937 2327.8669 0.0000 0.0000 0.0000 -76600.5740 0.0000 -76600.5740 -76600.5740 0.0000 -4172.0668 -4211.6787 329585.6008 -4172.0668 -4211.6787 LINE MINIMIZER BRACKET: DX 0.000465017 0.00066726 DU -0.436522 0.897895 DUDX -1873.81 -12.4607 2659.25 PRESSURE: 2489 -4294.04 -72.9138 -52.4505 -72.9138 -4359.74 8.04121 -52.4505 8.04121 -3856.59 GPRESSURE: 2489 -4339.78 -74.0598 -53.5629 -72.6431 -4396.78 7.76038 -52.64 4.64435 -3897.51 ENERGY: 2489 2567.9229 3613.9603 5559.9697 9.0492 -90679.2652 2327.8005 0.0000 0.0000 0.0000 -76600.5625 0.0000 -76600.5625 -76600.5625 0.0000 -4170.1238 -4211.3549 329585.6008 -4170.1238 -4211.3549 LINE MINIMIZER BRACKET: DX 0.000465017 6.6726e-05 DU -0.436522 0.011502 DUDX -1873.81 -12.4607 254.65 PRESSURE: 2490 -4295.75 -73.0518 -52.6304 -73.0518 -4361.44 8.08413 -52.6304 8.08413 -3858.42 GPRESSURE: 2490 -4339.9 -74.1598 -53.6702 -72.858 -4397.14 7.89205 -52.747 4.84238 -3897.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2568.2795 3614.0060 5559.9715 9.0499 -90679.7383 2327.8603 0.0000 0.0000 0.0000 -76600.5711 0.0000 -76600.5711 -76600.5711 0.0000 -4171.8694 -4211.6433 329585.6008 -4171.8694 -4211.6433 LINE MINIMIZER BRACKET: DX 0.000465017 6.6726e-06 DU -0.436522 0.00288181 DUDX -1873.81 -12.4607 14.2497 PRESSURE: 2491 -4295.92 -73.0627 -52.6481 -73.0627 -4361.61 8.08089 -52.6481 8.08089 -3858.61 GPRESSURE: 2491 -4339.91 -74.167 -53.6806 -72.8765 -4397.19 7.8977 -52.7575 4.85461 -3897.93 ENERGY: 2491 2568.3156 3614.0108 5559.9717 9.0500 -90679.7884 2327.8663 0.0000 0.0000 0.0000 -76600.5740 0.0000 -76600.5740 -76600.5740 0.0000 -4172.0474 -4211.6755 329585.6008 -4172.0474 -4211.6755 LINE MINIMIZER BRACKET: DX 0.000465017 6.6726e-07 DU -0.436522 2.17817e-05 DUDX -1873.81 -12.4607 -9.78948 PRESSURE: 2492 -4295.94 -73.0641 -52.6501 -73.0641 -4361.63 8.08139 -52.6501 8.08139 -3858.63 GPRESSURE: 2492 -4339.91 -74.168 -53.6818 -72.8788 -4397.19 7.89917 -52.7587 4.85685 -3897.94 ENERGY: 2492 2568.3197 3614.0113 5559.9717 9.0500 -90679.7937 2327.8669 0.0000 0.0000 0.0000 -76600.5740 0.0000 -76600.5740 -76600.5740 0.0000 -4172.0668 -4211.6787 329585.6008 -4172.0668 -4211.6787 LINE MINIMIZER REDUCING GRADIENT FROM 10514 TO 10.514 PRESSURE: 2493 -4313.99 -74.3713 -53.3758 -74.3713 -4378.16 7.58207 -53.3758 7.58207 -3874.47 GPRESSURE: 2493 -4345.78 -76.0902 -55.1644 -74.7386 -4402.68 7.06725 -54.1788 4.70871 -3903.05 ENERGY: 2493 2572.2203 3615.3784 5559.8859 9.1158 -90688.6694 2327.8565 0.0000 0.0000 0.0000 -76604.2125 0.0000 -76604.2125 -76604.2125 0.0000 -4188.8723 -4217.1702 329585.6008 -4188.8723 -4217.1702 PRESSURE: 2494 -4332.42 -75.6989 -54.0886 -75.6989 -4395.07 7.06802 -54.0886 7.06802 -3890.77 GPRESSURE: 2494 -4351.68 -78.0437 -56.6342 -76.634 -4408.21 6.2066 -55.5827 4.53235 -3908.3 ENERGY: 2494 2576.8939 3617.0376 5559.8129 9.1979 -90697.5942 2327.9337 0.0000 0.0000 0.0000 -76606.7182 0.0000 -76606.7182 -76606.7182 0.0000 -4206.0887 -4222.7286 329585.6008 -4206.0887 -4222.7286 PRESSURE: 2495 -4370.4 -78.3577 -55.5235 -78.3577 -4429.78 6.10314 -55.5235 6.10314 -3924.28 GPRESSURE: 2495 -4363.57 -81.9926 -59.5813 -80.4633 -4419.11 4.49365 -58.4158 4.20184 -3918.65 ENERGY: 2495 2588.5619 3621.2314 5559.7037 9.4108 -90715.3621 2328.3498 0.0000 0.0000 0.0000 -76608.1047 0.0000 -76608.1047 -76608.1047 0.0000 -4241.4874 -4233.7773 329585.6008 -4241.4874 -4233.7773 PRESSURE: 2496 -4451.11 -83.783 -58.3942 -83.783 -4503.25 4.28877 -58.3942 4.28877 -3995.75 GPRESSURE: 2496 -4387.94 -90.1576 -65.4802 -88.3669 -4440.85 1.00086 -64.1403 3.48688 -3939.71 ENERGY: 2496 2621.1948 3633.1185 5559.6213 10.0301 -90751.0381 2330.2219 0.0000 0.0000 0.0000 -76596.8514 0.0000 -76596.8514 -76596.8514 0.0000 -4316.7019 -4256.1658 329585.6008 -4316.7019 -4256.1658 LINE MINIMIZER BRACKET: DX 0.000808406 0.00161681 DU -1.38647 11.2533 DUDX -4678.36 1153.46 12812.7 PRESSURE: 2497 -4362.63 -77.8254 -55.2393 -77.8254 -4422.69 6.28199 -55.2393 6.28199 -3917.43 GPRESSURE: 2497 -4361.15 -81.1967 -58.9932 -79.6928 -4416.92 4.82906 -57.8477 4.25682 -3916.56 ENERGY: 2497 2585.9674 3620.2945 5559.7218 9.3628 -90711.7819 2328.2382 0.0000 0.0000 0.0000 -76608.1973 0.0000 -76608.1973 -76608.1973 0.0000 -4234.2473 -4231.5432 329585.6008 -4234.2473 -4231.5432 LINE MINIMIZER BRACKET: DX 0.000645872 0.000162534 DU -1.47911 0.0926409 DUDX -4678.36 -18.8569 1153.46 PRESSURE: 2498 -4363.4 -77.8801 -55.2656 -77.8801 -4423.41 6.27017 -55.2656 6.27017 -3918.11 GPRESSURE: 2498 -4361.39 -81.2775 -59.0495 -79.7707 -4417.15 4.80069 -57.9017 4.25725 -3916.77 ENERGY: 2498 2586.2212 3620.3860 5559.7199 9.3674 -90712.1442 2328.2487 0.0000 0.0000 0.0000 -76608.2009 0.0000 -76608.2009 -76608.2009 0.0000 -4234.9737 -4231.7715 329585.6008 -4234.9737 -4231.7715 LINE MINIMIZER BRACKET: DX 1.62534e-05 0.00014628 DU -0.00362537 0.0962663 DUDX -18.8569 98.3721 1153.46 PRESSURE: 2499 -4363.28 -77.8732 -55.2609 -77.8732 -4423.3 6.2712 -55.2609 6.2712 -3918 GPRESSURE: 2499 -4361.35 -81.2666 -59.0402 -79.7599 -4417.12 4.80433 -57.8928 4.25636 -3916.73 ENERGY: 2499 2586.1823 3620.3720 5559.7202 9.3667 -90712.0876 2328.2471 0.0000 0.0000 0.0000 -76608.1994 0.0000 -76608.1994 -76608.1994 0.0000 -4234.8612 -4231.7354 329585.6008 -4234.8612 -4231.7354 LINE MINIMIZER BRACKET: DX 2.48717e-06 0.00014628 DU -0.00157494 0.0962663 DUDX 80.4327 98.3721 1153.46 PRESSURE: 2500 -4363.4 -77.8801 -55.2656 -77.8801 -4423.41 6.27017 -55.2656 6.27017 -3918.11 GPRESSURE: 2500 -4361.39 -81.2775 -59.0495 -79.7707 -4417.15 4.80068 -57.9018 4.25725 -3916.77 TIMING: 2500 CPU: 25.43, 0.0102334/step Wall: 25.43, 0.0102334/step, 0.00426393 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 2586.2212 3620.3860 5559.7199 9.3674 -90712.1442 2328.2487 0.0000 0.0000 0.0000 -76608.2009 0.0000 -76608.2009 -76608.2009 0.0000 -4234.9737 -4231.7715 329585.6008 -4234.9737 -4231.7715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER REDUCING GRADIENT FROM 13695.8 TO 13.6958 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.005 seconds, 3712.035 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4386.88 -71.1407 -48.4394 -71.1407 -4441.82 9.71592 -48.4394 9.71592 -3945.79 GPRESSURE: 2501 -4360.18 -74.4986 -53.346 -71.8509 -4413.61 9.6508 -50.9628 9.69046 -3916.03 ENERGY: 2501 2593.5999 3622.3725 5559.7392 9.4718 -90728.3766 2328.2605 0.0000 0.0000 0.0000 -76614.9326 0.0000 -76614.9326 -76614.9326 0.0000 -4258.1633 -4229.9387 329585.6008 -4258.1633 -4229.9387 PRESSURE: 2502 -4412.35 -64.497 -41.709 -64.497 -4462.24 13.0976 -41.709 13.0976 -3975.46 GPRESSURE: 2502 -4359 -67.8518 -47.7008 -64.0582 -4409.96 14.3691 -44.0904 14.9744 -3915.34 ENERGY: 2502 2605.4466 3625.5644 5559.8106 9.6214 -90744.5687 2328.8085 0.0000 0.0000 0.0000 -76615.3173 0.0000 -76615.3173 -76615.3173 0.0000 -4283.3512 -4228.0994 329585.6008 -4283.3512 -4228.0994 PRESSURE: 2503 -4469.62 -51.4513 -28.4049 -51.4513 -4509.2 19.8786 -28.4049 19.8786 -4040.97 GPRESSURE: 2503 -4357.07 -54.893 -36.4688 -48.8167 -4402.38 23.6333 -30.4364 25.3273 -3914.37 ENERGY: 2503 2642.5676 3635.5617 5560.1090 10.0576 -90776.9997 2331.5022 0.0000 0.0000 0.0000 -76597.2017 0.0000 -76597.2017 -76597.2017 0.0000 -4339.9294 -4224.6052 329585.6008 -4339.9294 -4224.6052 LINE MINIMIZER BRACKET: DX 0.000719147 0.00143829 DU -0.384689 18.1156 DUDX -4944.13 3807.75 21332.6 PRESSURE: 2504 -4400.92 -67.3986 -44.6736 -67.3986 -4453.05 11.6182 -44.6736 11.6182 -3962.23 GPRESSURE: 2504 -4359.49 -70.7526 -50.1938 -67.4594 -4411.58 12.3134 -47.1202 12.669 -3915.66 ENERGY: 2504 2599.7026 3624.0167 5559.7729 9.5502 -90737.4793 2328.5024 0.0000 0.0000 0.0000 -76615.9345 0.0000 -76615.9345 -76615.9345 0.0000 -4272.0676 -4228.9123 329585.6008 -4272.0676 -4228.9123 LINE MINIMIZER BRACKET: DX 0.000403865 0.000315282 DU -1.00185 0.617158 DUDX -4944.13 -29.5672 3807.75 PRESSURE: 2505 -4402.04 -67.1096 -44.3875 -67.1096 -4453.94 11.7735 -44.3875 11.7735 -3963.54 GPRESSURE: 2505 -4359.43 -70.4634 -49.9555 -67.1203 -4411.41 12.5266 -46.8271 12.9077 -3915.63 ENERGY: 2505 2600.2383 3624.1611 5559.7762 9.5569 -90738.1847 2328.5284 0.0000 0.0000 0.0000 -76615.9238 0.0000 -76615.9238 -76615.9238 0.0000 -4273.1741 -4228.8262 329585.6008 -4273.1741 -4228.8262 LINE MINIMIZER BRACKET: DX 0.000403865 3.15282e-05 DU -1.00185 0.0106804 DUDX -4944.13 -29.5672 354.099 PRESSURE: 2506 -4401.03 -67.3698 -44.645 -67.3698 -4453.14 11.6343 -44.645 11.6343 -3962.36 GPRESSURE: 2506 -4359.49 -70.7237 -50.1696 -67.4258 -4411.57 12.3352 -47.0912 12.6934 -3915.66 ENERGY: 2506 2599.7558 3624.0310 5559.7732 9.5509 -90737.5492 2328.5050 0.0000 0.0000 0.0000 -76615.9334 0.0000 -76615.9334 -76615.9334 0.0000 -4272.1774 -4228.9030 329585.6008 -4272.1774 -4228.9030 LINE MINIMIZER BRACKET: DX 0.000403865 3.15282e-06 DU -1.00185 0.00110938 DUDX -4944.13 -29.5672 8.8075 LINE MINIMIZER REDUCING GRADIENT FROM 13895.5 TO 13.8955 PRESSURE: 2507 -4370.28 -71.587 -50.1698 -71.587 -4426.65 9.00297 -50.1698 9.00297 -3929.12 GPRESSURE: 2507 -4356.76 -74.0583 -54.2586 -70.1517 -4411.47 11.0996 -51.6652 10.8304 -3908.65 ENERGY: 2507 2588.5407 3620.4552 5559.8087 9.5156 -90728.8636 2328.2345 0.0000 0.0000 0.0000 -76622.3090 0.0000 -76622.3090 -76622.3090 0.0000 -4242.0161 -4225.6255 329585.6008 -4242.0161 -4225.6255 PRESSURE: 2508 -4341.66 -75.9513 -55.6892 -75.9513 -4402.21 6.36353 -55.6892 6.36353 -3898.11 GPRESSURE: 2508 -4354.07 -77.5775 -58.3207 -73.0564 -4411.22 9.8235 -56.229 8.91469 -3901.9 ENERGY: 2508 2582.0323 3618.1256 5559.9073 9.6146 -90720.1769 2328.5037 0.0000 0.0000 0.0000 -76621.9934 0.0000 -76621.9934 -76621.9934 0.0000 -4213.9946 -4222.3970 329585.6008 -4213.9946 -4222.3970 LINE MINIMIZER BRACKET: DX 0.000701514 0.000701514 DU -6.37563 0.315607 DUDX -13895.5 -4378.91 5137.74 PRESSURE: 2509 -4357.04 -73.5464 -52.705 -73.5464 -4415.34 7.83233 -52.705 7.83233 -3914.79 GPRESSURE: 2509 -4355.54 -75.6308 -56.1354 -71.443 -4411.4 10.5512 -53.7663 9.994 -3905.56 ENERGY: 2509 2585.0069 3619.2443 5559.8454 9.5436 -90724.9347 2328.2899 0.0000 0.0000 0.0000 -76623.0047 0.0000 -76623.0047 -76623.0047 0.0000 -4229.0566 -4224.1680 329585.6008 -4229.0566 -4224.1680 LINE MINIMIZER BRACKET: DX 0.000318077 0.000383436 DU -0.69567 1.01128 DUDX -4378.91 -64.1302 5137.74 PRESSURE: 2510 -4355.46 -73.7902 -53.0085 -73.7902 -4413.99 7.69676 -53.0085 7.69676 -3913.09 GPRESSURE: 2510 -4355.38 -75.8294 -56.3597 -71.6081 -4411.37 10.4899 -54.0178 9.8983 -3905.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2584.6462 3619.1157 5559.8507 9.5489 -90724.4499 2328.3040 0.0000 0.0000 0.0000 -76622.9845 0.0000 -76622.9845 -76622.9845 0.0000 -4227.5110 -4223.9796 329585.6008 -4227.5110 -4223.9796 LINE MINIMIZER BRACKET: DX 0.000318077 3.83436e-05 DU -0.69567 0.0202169 DUDX -4378.91 -64.1302 456.015 PRESSURE: 2511 -4356.88 -73.5717 -52.7372 -73.5717 -4415.2 7.81827 -52.7372 7.81827 -3914.63 GPRESSURE: 2511 -4355.53 -75.6515 -56.1595 -71.4603 -4411.4 10.5446 -53.7931 9.98391 -3905.53 ENERGY: 2511 2584.9702 3619.2313 5559.8459 9.5441 -90724.8876 2328.2912 0.0000 0.0000 0.0000 -76623.0049 0.0000 -76623.0049 -76623.0049 0.0000 -4228.9034 -4224.1506 329585.6008 -4228.9034 -4224.1506 LINE MINIMIZER BRACKET: DX 3.83436e-06 3.45093e-05 DU -0.000246634 0.0204635 DUDX -64.1302 -12.1251 456.015 LINE MINIMIZER REDUCING GRADIENT FROM 12154.1 TO 12.1541 PRESSURE: 2512 -4340.12 -73.7077 -50.257 -73.7077 -4401.1 7.96248 -50.257 7.96248 -3896.96 GPRESSURE: 2512 -4353.91 -76.0244 -53.2492 -71.8342 -4412.29 9.9509 -51.3066 9.30121 -3906.17 ENERGY: 2512 2579.2935 3616.8761 5559.7476 9.5328 -90720.4907 2328.4340 0.0000 0.0000 0.0000 -76626.6067 0.0000 -76626.6067 -76626.6067 0.0000 -4212.7284 -4224.1232 329585.6008 -4212.7284 -4224.1232 PRESSURE: 2513 -4323.9 -73.8571 -47.8203 -73.8571 -4387.5 8.1569 -47.8203 8.1569 -3879.69 GPRESSURE: 2513 -4352.42 -76.4129 -50.3725 -72.23 -4413.24 9.38262 -48.8587 8.64673 -3906.81 ENERGY: 2513 2574.5114 3614.7882 5559.6608 9.5456 -90716.1383 2328.6815 0.0000 0.0000 0.0000 -76628.9507 0.0000 -76628.9507 -76628.9507 0.0000 -4197.0317 -4224.1555 329585.6008 -4197.0317 -4224.1555 PRESSURE: 2514 -4292.77 -74.1543 -43.0143 -74.1543 -4361.57 8.65711 -43.0143 8.65711 -3846.46 GPRESSURE: 2514 -4349.51 -77.2108 -44.6579 -73.0265 -4415.14 8.30462 -44.0071 7.39117 -3908.16 ENERGY: 2514 2567.6305 3611.4136 5559.5214 9.6430 -90707.4486 2329.4899 0.0000 0.0000 0.0000 -76629.7502 0.0000 -76629.7502 -76629.7502 0.0000 -4166.9348 -4224.2673 329585.6008 -4166.9348 -4224.2673 PRESSURE: 2515 -4235.72 -74.9082 -33.5694 -74.9082 -4314.91 9.92298 -33.5694 9.92298 -3785.15 GPRESSURE: 2515 -4343.89 -79.0491 -33.296 -74.8188 -4418.97 6.19689 -34.389 4.90965 -3911.08 ENERGY: 2515 2564.6057 3607.8664 5559.3823 10.1215 -90690.1245 2332.3555 0.0000 0.0000 0.0000 -76615.7930 0.0000 -76615.7930 -76615.7930 0.0000 -4111.9259 -4224.6476 329585.6008 -4111.9259 -4224.6476 LINE MINIMIZER BRACKET: DX 0.000705155 0.00141031 DU -0.799492 13.9572 DUDX -4793.36 2562.23 17271.6 PRESSURE: 2516 -4303.34 -74.0562 -44.6503 -74.0562 -4370.35 8.4894 -44.6503 8.4894 -3857.79 GPRESSURE: 2516 -4350.49 -76.9349 -46.6119 -72.7538 -4414.46 8.69483 -45.6639 7.84185 -3907.68 ENERGY: 2516 2569.6105 3612.4623 5559.5645 9.5984 -90710.4481 2329.1625 0.0000 0.0000 0.0000 -76630.0499 0.0000 -76630.0499 -76630.0499 0.0000 -4177.1592 -4224.2098 329585.6008 -4177.1592 -4224.2098 LINE MINIMIZER BRACKET: DX 0.000460734 0.000244421 DU -1.09915 0.29966 DUDX -4793.36 12.9125 2562.23 PRESSURE: 2517 -4305.34 -74.0325 -44.9529 -74.0325 -4372.01 8.46695 -44.9529 8.46695 -3859.92 GPRESSURE: 2517 -4350.66 -76.8777 -46.9736 -72.6963 -4414.32 8.77693 -45.968 7.93427 -3907.56 ENERGY: 2517 2570.0318 3612.6744 5559.5732 9.5913 -90710.9975 2329.1064 0.0000 0.0000 0.0000 -76630.0204 0.0000 -76630.0204 -76630.0204 0.0000 -4179.0907 -4224.1808 329585.6008 -4179.0907 -4224.1808 LINE MINIMIZER BRACKET: DX 4.60734e-05 0.000244421 DU -0.0295203 0.29966 DUDX -467.631 12.9125 2562.23 PRESSURE: 2518 -4303.54 -74.0508 -44.6833 -74.0508 -4370.51 8.48805 -44.6833 8.48805 -3858 GPRESSURE: 2518 -4350.5 -76.9262 -46.6506 -72.7451 -4414.44 8.70382 -45.697 7.85219 -3907.66 ENERGY: 2518 2569.6519 3612.4833 5559.5654 9.5977 -90710.5004 2329.1568 0.0000 0.0000 0.0000 -76630.0453 0.0000 -76630.0453 -76630.0453 0.0000 -4177.3489 -4224.2038 329585.6008 -4177.3489 -4224.2038 LINE MINIMIZER BRACKET: DX 4.60734e-06 0.000244421 DU -0.00458137 0.29966 DUDX -35.1517 12.9125 2562.23 PRESSURE: 2519 -4303.36 -74.056 -44.6534 -74.056 -4370.37 8.48906 -44.6534 8.48906 -3857.81 GPRESSURE: 2519 -4350.49 -76.9344 -46.6156 -72.7532 -4414.46 8.69555 -45.6671 7.84267 -3907.68 ENERGY: 2519 2569.6146 3612.4644 5559.5646 9.5984 -90710.4538 2329.1619 0.0000 0.0000 0.0000 -76630.0499 0.0000 -76630.0499 -76630.0499 0.0000 -4177.1787 -4224.2097 329585.6008 -4177.1787 -4224.2097 LINE MINIMIZER BRACKET: DX 4.1466e-06 4.60734e-07 DU -0.00463023 4.88584e-05 DUDX -35.1517 8.10662 12.9125 LINE MINIMIZER REDUCING GRADIENT FROM 10783.2 TO 10.7832 PRESSURE: 2520 -4341.55 -72.8521 -45.1038 -72.8521 -4395.16 7.30304 -45.1038 7.30304 -3893.91 GPRESSURE: 2520 -4358.39 -76.5098 -46.5018 -72.7823 -4414.28 7.7903 -47.1652 6.98426 -3914.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2579.1704 3613.5897 5559.4222 9.5223 -90726.8781 2330.1930 0.0000 0.0000 0.0000 -76634.9805 0.0000 -76634.9805 -76634.9805 0.0000 -4210.2078 -4229.0819 329585.6008 -4210.2078 -4229.0819 PRESSURE: 2521 -4381.51 -71.7907 -45.5178 -71.7907 -4421.43 6.15796 -45.5178 6.15796 -3931.41 GPRESSURE: 2521 -4366.77 -76.2443 -46.3355 -72.9776 -4414.18 6.9107 -48.6111 6.14132 -3921.65 ENERGY: 2521 2592.3989 3615.7554 5559.3305 9.4926 -90743.3569 2331.5438 0.0000 0.0000 0.0000 -76634.8357 0.0000 -76634.8357 -76634.8357 0.0000 -4244.7856 -4234.2022 329585.6008 -4244.7856 -4234.2022 LINE MINIMIZER BRACKET: DX 0.000693567 0.000693567 DU -4.93053 0.144804 DUDX -10783.2 -3414.26 3957.09 PRESSURE: 2522 -4360.16 -72.3496 -45.2818 -72.3496 -4407.35 6.78346 -45.2818 6.78346 -3911.39 GPRESSURE: 2522 -4362.28 -76.3783 -46.4085 -72.868 -4414.21 7.39737 -47.831 6.61067 -3917.88 ENERGY: 2522 2584.9458 3614.4805 5559.3728 9.5026 -90734.6289 2330.7897 0.0000 0.0000 0.0000 -76635.5377 0.0000 -76635.5377 -76635.5377 0.0000 -4226.2992 -4231.4551 329585.6008 -4226.2992 -4231.4551 LINE MINIMIZER BRACKET: DX 0.0003268 0.000366767 DU -0.557181 0.701985 DUDX -3414.26 58.6869 3957.09 PRESSURE: 2523 -4358.27 -72.3923 -45.2486 -72.3923 -4406.12 6.83839 -45.2486 6.83839 -3909.64 GPRESSURE: 2523 -4361.88 -76.385 -46.402 -72.8516 -4414.22 7.43911 -47.7487 6.65068 -3917.56 ENERGY: 2523 2584.3315 3614.3810 5559.3772 9.5041 -90733.8564 2330.7268 0.0000 0.0000 0.0000 -76635.5358 0.0000 -76635.5358 -76635.5358 0.0000 -4224.6782 -4231.2188 329585.6008 -4224.6782 -4231.2188 LINE MINIMIZER BRACKET: DX 3.268e-05 0.000366767 DU -0.0018936 0.701985 DUDX -288.643 58.6869 3957.09 PRESSURE: 2524 -4359.68 -72.3622 -45.2737 -72.3622 -4407.04 6.79683 -45.2737 6.79683 -3910.95 GPRESSURE: 2524 -4362.17 -76.3818 -46.4072 -72.8658 -4414.21 7.40687 -47.8102 6.62023 -3917.8 ENERGY: 2524 2584.7905 3614.4552 5559.3739 9.5029 -90734.4329 2330.7738 0.0000 0.0000 0.0000 -76635.5366 0.0000 -76635.5366 -76635.5366 0.0000 -4225.8892 -4231.3935 329585.6008 -4225.8892 -4231.3935 LINE MINIMIZER BRACKET: DX 8.22205e-06 0.000366767 DU -0.00102533 0.701985 DUDX -28.684 58.6869 3957.09 PRESSURE: 2525 -4360.08 -72.3525 -45.2813 -72.3525 -4407.3 6.78615 -45.2813 6.78615 -3911.32 GPRESSURE: 2525 -4362.26 -76.3798 -46.409 -72.8685 -4414.21 7.39939 -47.8285 6.61284 -3917.87 ENERGY: 2525 2584.9209 3614.4764 5559.3729 9.5026 -90734.5970 2330.7871 0.0000 0.0000 0.0000 -76635.5370 0.0000 -76635.5370 -76635.5370 0.0000 -4226.2329 -4231.4446 329585.6008 -4226.2329 -4231.4446 LINE MINIMIZER BRACKET: DX 1.31557e-06 0.000366767 DU -0.000669475 0.701985 DUDX 44.7025 58.6869 3957.09 PRESSURE: 2526 -4360.16 -72.3496 -45.2818 -72.3496 -4407.35 6.78346 -45.2818 6.78346 -3911.39 GPRESSURE: 2526 -4362.28 -76.3783 -46.4085 -72.868 -4414.21 7.39737 -47.831 6.61068 -3917.88 ENERGY: 2526 2584.9458 3614.4805 5559.3728 9.5026 -90734.6289 2330.7897 0.0000 0.0000 0.0000 -76635.5377 0.0000 -76635.5377 -76635.5377 0.0000 -4226.2992 -4231.4551 329585.6008 -4226.2992 -4231.4551 LINE MINIMIZER REDUCING GRADIENT FROM 9550.73 TO 9.55073 PRESSURE: 2527 -4371 -73.0223 -46.2893 -73.0223 -4423.94 6.16627 -46.2893 6.16627 -3926 GPRESSURE: 2527 -4357.66 -76.8435 -46.2451 -73.4822 -4416.09 7.47723 -48.3148 7.44531 -3915.05 ENERGY: 2527 2589.1918 3614.8296 5559.3160 9.4019 -90742.0964 2331.0358 0.0000 0.0000 0.0000 -76638.3214 0.0000 -76638.3214 -76638.3214 0.0000 -4240.3113 -4229.5994 329585.6008 -4240.3113 -4229.5994 PRESSURE: 2528 -4382.1 -73.699 -47.2735 -73.699 -4440.78 5.56517 -47.2735 5.56517 -3940.75 GPRESSURE: 2528 -4353.01 -77.3189 -46.065 -74.1034 -4417.93 7.56875 -48.7784 8.29353 -3912.1 ENERGY: 2528 2594.1553 3615.4000 5559.2730 9.3225 -90749.4838 2331.3432 0.0000 0.0000 0.0000 -76639.9898 0.0000 -76639.9898 -76639.9898 0.0000 -4254.5430 -4227.6826 329585.6008 -4254.5430 -4227.6826 PRESSURE: 2529 -4405.49 -75.177 -49.2366 -75.177 -4475.49 4.38676 -49.2366 4.38676 -3971.28 GPRESSURE: 2529 -4344.05 -78.4139 -45.7067 -75.485 -4421.84 7.74297 -49.7116 9.97936 -3906.42 ENERGY: 2529 2606.2364 3617.2050 5559.2281 9.2276 -90764.3780 2332.1414 0.0000 0.0000 0.0000 -76640.3394 0.0000 -76640.3394 -76640.3394 0.0000 -4284.0864 -4224.1028 329585.6008 -4284.0864 -4224.1028 PRESSURE: 2530 -4456.34 -78.3742 -53.0251 -78.3742 -4548.88 1.94472 -53.0251 1.94472 -4035.87 GPRESSURE: 2530 -4326.72 -80.8949 -44.9139 -78.5068 -4430.34 7.89004 -51.5104 13.1597 -3895.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2639.0239 3623.4728 5559.3012 9.2943 -90794.2476 2334.4693 0.0000 0.0000 0.0000 -76628.6861 0.0000 -76628.6861 -76628.6861 0.0000 -4347.0320 -4217.4680 329585.6008 -4347.0320 -4217.4680 LINE MINIMIZER BRACKET: DX 0.000684637 0.00136927 DU -0.349569 11.6533 DUDX -3515.54 2521.72 14605.3 PRESSURE: 2531 -4395.6 -74.5406 -48.4523 -74.5406 -4460.9 4.87004 -48.4523 4.87004 -3958.43 GPRESSURE: 2531 -4347.75 -77.9332 -45.8849 -74.8882 -4420.19 7.66854 -49.3513 9.27637 -3908.75 ENERGY: 2531 2600.8641 3616.3469 5559.2401 9.2567 -90758.1791 2331.7798 0.0000 0.0000 0.0000 -76640.6914 0.0000 -76640.6914 -76640.6914 0.0000 -4271.6429 -4225.5658 329585.6008 -4271.6429 -4225.5658 LINE MINIMIZER BRACKET: DX 0.000399959 0.000284678 DU -0.701572 0.352003 DUDX -3515.54 11.0265 2521.72 PRESSURE: 2532 -4394.22 -74.4587 -48.3348 -74.4587 -4458.87 4.94214 -48.3348 4.94214 -3956.65 GPRESSURE: 2532 -4348.27 -77.8732 -45.9024 -74.8131 -4419.96 7.66196 -49.2939 9.18211 -3909.09 ENERGY: 2532 2600.1491 3616.2386 5559.2426 9.2620 -90757.3088 2331.7324 0.0000 0.0000 0.0000 -76640.6841 0.0000 -76640.6841 -76640.6841 0.0000 -4269.9127 -4225.7748 329585.6008 -4269.9127 -4225.7748 LINE MINIMIZER BRACKET: DX 3.99959e-05 0.000284678 DU -0.00726199 0.352003 DUDX -341.715 11.0265 2521.72 PRESSURE: 2533 -4395.46 -74.5304 -48.4405 -74.5304 -4460.7 4.87932 -48.4405 4.87932 -3958.25 GPRESSURE: 2533 -4347.8 -77.9249 -45.8863 -74.8787 -4420.17 7.67002 -49.3455 9.26934 -3908.79 ENERGY: 2533 2600.7921 3616.3360 5559.2404 9.2572 -90758.0909 2331.7751 0.0000 0.0000 0.0000 -76640.6902 0.0000 -76640.6902 -76640.6902 0.0000 -4271.4684 -4225.5853 329585.6008 -4271.4684 -4225.5853 LINE MINIMIZER BRACKET: DX 3.99959e-06 0.000284678 DU -0.00121064 0.352003 DUDX -24.25 11.0265 2521.72 PRESSURE: 2534 -4395.59 -74.5406 -48.4513 -74.5406 -4460.88 4.87104 -48.4513 4.87104 -3958.41 GPRESSURE: 2534 -4347.76 -77.9333 -45.8852 -74.8884 -4420.19 7.66876 -49.3508 9.27585 -3908.76 ENERGY: 2534 2600.8569 3616.3458 5559.2401 9.2568 -90758.1706 2331.7794 0.0000 0.0000 0.0000 -76640.6916 0.0000 -76640.6916 -76640.6916 0.0000 -4271.6258 -4225.5681 329585.6008 -4271.6258 -4225.5681 LINE MINIMIZER BRACKET: DX 3.59963e-06 3.99959e-07 DU -0.0014275 0.000216852 DUDX -24.25 7.49528 11.0265 LINE MINIMIZER REDUCING GRADIENT FROM 8295.07 TO 8.29507 PRESSURE: 2535 -4372.66 -79.538 -51.0544 -79.538 -4444.25 7.03649 -51.0544 7.03649 -3932.18 GPRESSURE: 2535 -4351.51 -82.7437 -46.6313 -80.2126 -4423.79 9.07611 -50.3604 12.054 -3910.03 ENERGY: 2535 2591.2723 3613.6653 5559.0105 9.2222 -90750.0716 2332.2796 0.0000 0.0000 0.0000 -76644.6217 0.0000 -76644.6217 -76644.6217 0.0000 -4249.6936 -4228.4412 329585.6008 -4249.6936 -4228.4412 PRESSURE: 2536 -4351.05 -84.7335 -53.6694 -84.7335 -4428.66 9.24345 -53.6694 9.24345 -3907.02 GPRESSURE: 2536 -4355.58 -87.7215 -47.3983 -85.71 -4427.45 10.5148 -51.3867 14.8635 -3911.48 ENERGY: 2536 2584.0712 3611.7861 5558.8305 9.2641 -90742.0178 2332.9760 0.0000 0.0000 0.0000 -76645.0899 0.0000 -76645.0899 -76645.0899 0.0000 -4228.9117 -4231.5051 329585.6008 -4228.9117 -4231.5051 PRESSURE: 2537 -4311.48 -95.6026 -58.6585 -95.6026 -4400.85 13.681 -58.6585 13.681 -3859.68 GPRESSURE: 2537 -4364.42 -98.0577 -48.6868 -97.0868 -4435.21 13.3953 -53.1915 20.4891 -3914.65 ENERGY: 2537 2576.8262 3610.4312 5558.6197 9.5756 -90725.9359 2334.9575 0.0000 0.0000 0.0000 -76635.5257 0.0000 -76635.5257 -76635.5257 0.0000 -4190.6691 -4238.0954 329585.6008 -4190.6691 -4238.0954 LINE MINIMIZER BRACKET: DX 0.000685588 0.00137118 DU -0.468237 9.56425 DUDX -3184.73 1926.95 12157 PRESSURE: 2538 -4358.9 -82.7776 -52.7249 -82.7776 -4434.28 8.44686 -52.7249 8.44686 -3916.18 GPRESSURE: 2538 -4354.06 -85.8507 -47.1358 -83.6443 -4426.09 10.0005 -51.0287 13.845 -3910.93 ENERGY: 2538 2586.4519 3612.3865 5558.8912 9.2398 -90744.9913 2332.6961 0.0000 0.0000 0.0000 -76645.3258 0.0000 -76645.3258 -76645.3258 0.0000 -4236.4560 -4230.3581 329585.6008 -4236.4560 -4230.3581 LINE MINIMIZER BRACKET: DX 0.000432497 0.000253091 DU -0.704107 0.23587 DUDX -3184.73 39.759 1926.95 PRESSURE: 2539 -4360.25 -82.4514 -52.5658 -82.4514 -4435.23 8.30719 -52.5658 8.30719 -3917.76 GPRESSURE: 2539 -4353.8 -85.5378 -47.0932 -83.3001 -4425.83 9.90994 -50.97 13.667 -3910.82 ENERGY: 2539 2586.8913 3612.5000 5558.9022 9.2367 -90745.4869 2332.6509 0.0000 0.0000 0.0000 -76645.3058 0.0000 -76645.3058 -76645.3058 0.0000 -4237.7456 -4230.1489 329585.6008 -4237.7456 -4230.1489 LINE MINIMIZER BRACKET: DX 4.32497e-05 0.000253091 DU -0.020018 0.23587 DUDX -282.645 39.759 1926.95 PRESSURE: 2540 -4359.04 -82.7471 -52.7052 -82.7471 -4434.38 8.43679 -52.7052 8.43679 -3916.35 GPRESSURE: 2540 -4354.04 -85.8216 -47.1278 -83.6118 -4426.06 9.99528 -51.019 13.8316 -3910.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2586.4954 3612.3977 5558.8923 9.2395 -90745.0430 2332.6915 0.0000 0.0000 0.0000 -76645.3266 0.0000 -76645.3266 -76645.3266 0.0000 -4236.5874 -4230.3399 329585.6008 -4236.5874 -4230.3399 LINE MINIMIZER BRACKET: DX 3.89248e-05 4.32497e-06 DU -0.0208443 0.000826301 DUDX -282.645 7.5095 39.759 LINE MINIMIZER REDUCING GRADIENT FROM 8256.88 TO 8.25688 PRESSURE: 2541 -4328.94 -76.416 -53.8251 -76.416 -4406.19 6.74085 -53.8251 6.74085 -3889 GPRESSURE: 2541 -4350.92 -79.5159 -48.296 -78.9037 -4421.18 7.3638 -51.9445 11.532 -3911.16 ENERGY: 2541 2577.2758 3610.5007 5558.6928 9.3157 -90737.1466 2332.4198 0.0000 0.0000 0.0000 -76648.9419 0.0000 -76648.9419 -76648.9419 0.0000 -4208.0424 -4227.7527 329585.6008 -4208.0424 -4227.7527 PRESSURE: 2542 -4300.11 -70.1782 -54.8989 -70.1782 -4378.99 5.05164 -54.8989 5.05164 -3862.64 GPRESSURE: 2542 -4348.16 -73.3315 -49.454 -74.3093 -4416.36 4.74104 -52.8636 9.23999 -3911.49 ENERGY: 2542 2570.6157 3609.2611 5558.5233 9.4450 -90729.2346 2332.3291 0.0000 0.0000 0.0000 -76649.0603 0.0000 -76649.0603 -76649.0603 0.0000 -4180.5797 -4225.3328 329585.6008 -4180.5797 -4225.3328 PRESSURE: 2543 -4245.95 -58.2942 -56.8192 -58.2942 -4327.94 1.56087 -56.8192 1.56087 -3812.97 GPRESSURE: 2543 -4343.39 -61.6055 -51.6528 -65.7884 -4407.26 -0.603347 -54.5863 4.53168 -3912.46 ENERGY: 2543 2564.9732 3608.7495 5558.2750 9.8647 -90713.4073 2332.6883 0.0000 0.0000 0.0000 -76638.8566 0.0000 -76638.8566 -76638.8566 0.0000 -4128.9547 -4221.0358 329585.6008 -4128.9547 -4221.0358 LINE MINIMIZER BRACKET: DX 0.00064279 0.00128558 DU -0.118459 10.2037 DUDX -2842.25 2569.49 13387.2 PRESSURE: 2544 -4313.46 -73.0683 -54.4013 -73.0683 -4391.58 5.84355 -54.4013 5.84355 -3874.85 GPRESSURE: 2544 -4349.46 -76.1953 -48.9125 -76.4313 -4418.62 5.96846 -52.4354 10.3139 -3911.35 ENERGY: 2544 2573.4044 3609.7577 5558.5986 9.3780 -90732.9598 2332.3490 0.0000 0.0000 0.0000 -76649.4720 0.0000 -76649.4720 -76649.4720 0.0000 -4193.2949 -4226.4784 329585.6008 -4193.2949 -4226.4784 LINE MINIMIZER BRACKET: DX 0.000342903 0.000299886 DU -0.530161 0.411701 DUDX -2842.25 45.0628 2569.49 PRESSURE: 2545 -4314.97 -73.4077 -54.348 -73.4077 -4393.01 5.92228 -54.348 5.92228 -3876.24 GPRESSURE: 2545 -4349.58 -76.5322 -48.8552 -76.682 -4418.86 6.09643 -52.3897 10.4234 -3911.32 ENERGY: 2545 2573.7588 3609.8236 5558.6076 9.3711 -90733.3659 2332.3538 0.0000 0.0000 0.0000 -76649.4510 0.0000 -76649.4510 -76649.4510 0.0000 -4194.7408 -4226.5886 329585.6008 -4194.7408 -4226.5886 LINE MINIMIZER BRACKET: DX 3.42903e-05 0.000299886 DU -0.0210347 0.411701 DUDX -243.612 45.0628 2569.49 PRESSURE: 2546 -4313.61 -73.1017 -54.3956 -73.1017 -4391.72 5.8526 -54.3956 5.8526 -3874.99 GPRESSURE: 2546 -4349.47 -76.2286 -48.9063 -76.4559 -4418.65 5.98249 -52.4306 10.3262 -3911.35 ENERGY: 2546 2573.4395 3609.7642 5558.5995 9.3773 -90733.0008 2332.3494 0.0000 0.0000 0.0000 -76649.4708 0.0000 -76649.4708 -76649.4708 0.0000 -4193.4398 -4226.4901 329585.6008 -4193.4398 -4226.4901 LINE MINIMIZER BRACKET: DX 3.42903e-06 0.000299886 DU -0.00119236 0.411701 DUDX 16.198 45.0628 2569.49 PRESSURE: 2547 -4313.46 -73.0683 -54.4013 -73.0683 -4391.58 5.84355 -54.4013 5.84355 -3874.85 GPRESSURE: 2547 -4349.46 -76.1953 -48.9125 -76.4313 -4418.62 5.96846 -52.4354 10.3139 -3911.35 ENERGY: 2547 2573.4044 3609.7577 5558.5986 9.3780 -90732.9597 2332.3490 0.0000 0.0000 0.0000 -76649.4720 0.0000 -76649.4720 -76649.4720 0.0000 -4193.2949 -4226.4784 329585.6008 -4193.2949 -4226.4784 LINE MINIMIZER REDUCING GRADIENT FROM 8114.64 TO 8.11464 PRESSURE: 2548 -4329.49 -76.9031 -55.2309 -76.9031 -4407.09 4.92816 -55.2309 4.92816 -3891.29 GPRESSURE: 2548 -4351.97 -79.4036 -51.3167 -81.0501 -4422.1 4.86711 -53.9407 8.96932 -3909 ENERGY: 2548 2578.0889 3611.4719 5558.6102 9.4190 -90743.2751 2332.4909 0.0000 0.0000 0.0000 -76653.1942 0.0000 -76653.1942 -76653.1942 0.0000 -4209.2895 -4227.6925 329585.6008 -4209.2895 -4227.6925 PRESSURE: 2549 -4346.66 -80.8988 -56.0574 -80.8988 -4423.61 4.02168 -56.0574 4.02168 -3908.75 GPRESSURE: 2549 -4354.67 -82.7842 -53.7557 -85.8505 -4425.67 3.78344 -55.4804 7.63172 -3906.71 ENERGY: 2549 2584.4742 3613.7565 5558.6717 9.5205 -90753.6386 2332.8088 0.0000 0.0000 0.0000 -76654.4069 0.0000 -76654.4069 -76654.4069 0.0000 -4226.3391 -4229.0156 329585.6008 -4226.3391 -4229.0156 PRESSURE: 2550 -4384.3 -88.9778 -57.5573 -88.9778 -4459.46 2.34178 -57.5573 2.34178 -3946.6 GPRESSURE: 2550 -4360.47 -89.6572 -58.5926 -95.583 -4432.87 1.73502 -58.5139 5.07486 -3902.21 TIMING: 2550 CPU: 25.9318, 0.0100354/step Wall: 25.9318, 0.0100354/step, 0.00404203 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550 2602.3463 3620.0387 5558.9417 9.9061 -90774.3819 2333.9718 0.0000 0.0000 0.0000 -76649.1772 0.0000 -76649.1772 -76649.1772 0.0000 -4263.4535 -4231.8483 329585.6008 -4263.4535 -4231.8483 LINE MINIMIZER BRACKET: DX 0.000616931 0.00123386 DU -1.21274 5.22977 DUDX -3979.06 155.923 8425.18 PRESSURE: 2551 -4344.91 -80.5096 -55.9704 -80.5096 -4421.93 4.10505 -55.9704 4.10505 -3907 GPRESSURE: 2551 -4354.41 -82.4567 -53.5057 -85.3803 -4425.33 3.88272 -55.3205 7.7568 -3906.98 ENERGY: 2551 2583.7592 3613.5023 5558.6633 9.5076 -90752.6222 2332.7691 0.0000 0.0000 0.0000 -76654.4207 0.0000 -76654.4207 -76654.4207 0.0000 -4224.6127 -4228.9042 329585.6008 -4224.6127 -4228.9042 LINE MINIMIZER BRACKET: DX 0.000555238 6.16931e-05 DU -1.22655 0.0138005 DUDX -3979.06 -257.568 155.923 PRESSURE: 2552 -4345.37 -80.6124 -55.9956 -80.6124 -4422.37 4.08838 -55.9956 4.08838 -3907.47 GPRESSURE: 2552 -4354.47 -82.5423 -53.5745 -85.5053 -4425.42 3.8616 -55.3651 7.729 -3906.91 ENERGY: 2552 2583.9488 3613.5698 5558.6655 9.5110 -90752.8933 2332.7795 0.0000 0.0000 0.0000 -76654.4187 0.0000 -76654.4187 -76654.4187 0.0000 -4225.0727 -4228.9329 329585.6008 -4225.0727 -4228.9329 LINE MINIMIZER BRACKET: DX 0.000555238 1.65088e-05 DU -1.22655 0.00205095 DUDX -3979.06 -257.568 -146.917 PRESSURE: 2553 -4344.91 -80.5096 -55.9704 -80.5096 -4421.93 4.10505 -55.9704 4.10505 -3907 GPRESSURE: 2553 -4354.41 -82.4567 -53.5057 -85.3803 -4425.33 3.88272 -55.3205 7.75679 -3906.98 ENERGY: 2553 2583.7592 3613.5023 5558.6633 9.5076 -90752.6222 2332.7691 0.0000 0.0000 0.0000 -76654.4207 0.0000 -76654.4207 -76654.4207 0.0000 -4224.6127 -4228.9041 329585.6008 -4224.6127 -4228.9041 LINE MINIMIZER REDUCING GRADIENT FROM 6900.02 TO 6.90002 PRESSURE: 2554 -4365 -79.4455 -53.2129 -79.4455 -4441.64 3.97572 -53.2129 3.97572 -3933.99 GPRESSURE: 2554 -4354.85 -79.5551 -51.014 -82.2408 -4426.12 3.51558 -52.3601 7.35865 -3914.16 ENERGY: 2554 2589.9342 3615.4431 5558.6505 9.4020 -90764.8817 2333.7611 0.0000 0.0000 0.0000 -76657.6909 0.0000 -76657.6909 -76657.6909 0.0000 -4246.8792 -4231.7094 329585.6008 -4246.8792 -4231.7094 PRESSURE: 2555 -4386.06 -78.4764 -50.4443 -78.4764 -4462.28 3.8269 -50.4443 3.8269 -3961.93 GPRESSURE: 2555 -4355.45 -76.7502 -48.5432 -79.2015 -4427.04 3.13124 -49.4274 6.93523 -3921.52 ENERGY: 2555 2597.6867 3617.9051 5558.6636 9.3382 -90777.2202 2334.8957 0.0000 0.0000 0.0000 -76658.7309 0.0000 -76658.7309 -76658.7309 0.0000 -4270.0882 -4234.6700 329585.6008 -4270.0882 -4234.6700 PRESSURE: 2556 -4430.6 -76.636 -44.7831 -76.636 -4506.18 3.46971 -44.7831 3.46971 -4020.12 GPRESSURE: 2556 -4356.71 -71.256 -43.5567 -73.2333 -4429.15 2.31569 -43.5258 6.04243 -3936.21 ENERGY: 2556 2617.9277 3624.3915 5558.7700 9.3372 -90801.8217 2337.5931 0.0000 0.0000 0.0000 -76653.8022 0.0000 -76653.8022 -76653.8022 0.0000 -4318.9679 -4240.6890 329585.6008 -4318.9679 -4240.6890 LINE MINIMIZER BRACKET: DX 0.000644203 0.00128841 DU -1.04 4.92871 DUDX -3330.52 240.563 7391.1 PRESSURE: 2557 -4383.92 -78.5706 -50.7103 -78.5706 -4460.19 3.8483 -50.7103 3.8483 -3959.12 GPRESSURE: 2557 -4355.39 -77.0263 -48.7768 -79.503 -4426.96 3.17588 -49.7083 6.9842 -3920.8 ENERGY: 2557 2596.8404 3617.6355 5558.6611 9.3427 -90775.9970 2334.7758 0.0000 0.0000 0.0000 -76658.7415 0.0000 -76658.7415 -76658.7415 0.0000 -4267.7416 -4234.3842 329585.6008 -4267.7416 -4234.3842 LINE MINIMIZER BRACKET: DX 0.000579782 6.44203e-05 DU -1.05062 0.0106209 DUDX -3330.52 -116.62 240.563 PRESSURE: 2558 -4384.36 -78.5416 -50.6562 -78.5416 -4460.63 3.84963 -50.6562 3.84963 -3959.7 GPRESSURE: 2558 -4355.4 -76.9599 -48.7298 -79.4312 -4426.99 3.17234 -49.6513 6.97972 -3920.95 ENERGY: 2558 2597.0144 3617.6909 5558.6616 9.3418 -90776.2534 2334.8005 0.0000 0.0000 0.0000 -76658.7442 0.0000 -76658.7442 -76658.7442 0.0000 -4268.2305 -4234.4470 329585.6008 -4268.2305 -4234.4470 LINE MINIMIZER BRACKET: DX 1.33446e-05 5.10757e-05 DU -0.00264546 0.0132664 DUDX -116.62 -42.6118 240.563 PRESSURE: 2559 -4384.53 -78.5333 -50.6354 -78.5333 -4460.8 3.84718 -50.6354 3.84718 -3959.92 GPRESSURE: 2559 -4355.41 -76.937 -48.7114 -79.4068 -4427 3.16822 -49.6291 6.97486 -3921 ENERGY: 2559 2597.0812 3617.7122 5558.6618 9.3414 -90776.3499 2334.8100 0.0000 0.0000 0.0000 -76658.7433 0.0000 -76658.7433 -76658.7433 0.0000 -4268.4158 -4234.4692 329585.6008 -4268.4158 -4234.4692 LINE MINIMIZER BRACKET: DX 1.33446e-05 5.10757e-06 DU -0.00264546 0.000847568 DUDX -116.62 -42.6118 -14.2914 PRESSURE: 2560 -4384.36 -78.5416 -50.6562 -78.5416 -4460.63 3.84963 -50.6562 3.84963 -3959.7 GPRESSURE: 2560 -4355.4 -76.9599 -48.7298 -79.4312 -4426.99 3.17234 -49.6513 6.97971 -3920.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2597.0144 3617.6909 5558.6616 9.3418 -90776.2534 2334.8005 0.0000 0.0000 0.0000 -76658.7442 0.0000 -76658.7442 -76658.7442 0.0000 -4268.2305 -4234.4470 329585.6008 -4268.2305 -4234.4470 LINE MINIMIZER REDUCING GRADIENT FROM 6599.09 TO 6.59909 PRESSURE: 2561 -4369.19 -79.9318 -48.7932 -79.9318 -4447.14 5.82986 -48.7932 5.82986 -3934.72 GPRESSURE: 2561 -4356.52 -77.9191 -47.0449 -80.746 -4429.65 4.02409 -47.7117 7.53658 -3915.58 ENERGY: 2561 2590.8816 3616.6300 5558.6113 9.2236 -90771.9054 2335.0403 0.0000 0.0000 0.0000 -76661.5187 0.0000 -76661.5187 -76661.5187 0.0000 -4250.3513 -4233.9166 329585.6008 -4250.3513 -4233.9166 PRESSURE: 2562 -4354.92 -81.3412 -46.9353 -81.3412 -4434.65 7.83425 -46.9353 7.83425 -3910.69 GPRESSURE: 2562 -4357.87 -78.8998 -45.3805 -82.091 -4432.63 4.90064 -45.7987 8.10883 -3910.45 ENERGY: 2562 2586.4527 3616.0532 5558.5867 9.1498 -90767.6891 2335.4079 0.0000 0.0000 0.0000 -76662.0388 0.0000 -76662.0388 -76662.0388 0.0000 -4233.4193 -4233.6500 329585.6008 -4233.4193 -4233.6500 PRESSURE: 2563 -4328.7 -84.1952 -43.2291 -84.1952 -4412.02 11.9249 -43.2291 11.9249 -3864.87 GPRESSURE: 2563 -4360.86 -80.9112 -42.1034 -84.8403 -4438.91 6.73234 -42.0306 9.33338 -3900.34 ENERGY: 2563 2582.7036 3616.3535 5558.6150 9.1347 -90759.1962 2336.5273 0.0000 0.0000 0.0000 -76655.8621 0.0000 -76655.8621 -76655.8621 0.0000 -4201.8624 -4233.3721 329585.6008 -4201.8624 -4233.3721 LINE MINIMIZER BRACKET: DX 0.000609647 0.00121929 DU -0.520119 6.17672 DUDX -2706.85 1184.23 8965.04 PRESSURE: 2564 -4359 -80.9409 -47.495 -80.9409 -4438.2 7.2608 -47.495 7.2608 -3917.6 GPRESSURE: 2564 -4357.49 -78.6234 -45.8839 -81.7095 -4431.75 4.65603 -46.372 7.95174 -3911.94 ENERGY: 2564 2587.5643 3616.1709 5558.5912 9.1667 -90768.9228 2335.2878 0.0000 0.0000 0.0000 -76662.1419 0.0000 -76662.1419 -76662.1419 0.0000 -4238.2682 -4233.7260 329585.6008 -4238.2682 -4233.7260 LINE MINIMIZER BRACKET: DX 0.000432468 0.000177179 DU -0.623207 0.103088 DUDX -2706.85 53.4292 1184.23 PRESSURE: 2565 -4360 -80.8532 -47.6091 -80.8532 -4439.08 7.1189 -47.6091 7.1189 -3919.3 GPRESSURE: 2565 -4357.38 -78.5665 -45.9848 -81.6261 -4431.54 4.59389 -46.4898 7.9114 -3912.31 ENERGY: 2565 2587.8574 3616.2058 5558.5926 9.1714 -90769.2238 2335.2602 0.0000 0.0000 0.0000 -76662.1363 0.0000 -76662.1363 -76662.1363 0.0000 -4239.4617 -4233.7453 329585.6008 -4239.4617 -4233.7453 LINE MINIMIZER BRACKET: DX 4.32468e-05 0.000177179 DU -0.00560196 0.103088 DUDX -222.541 53.4292 1184.23 PRESSURE: 2566 -4359.15 -80.9278 -47.5108 -80.9278 -4438.33 7.24161 -47.5108 7.24161 -3917.85 GPRESSURE: 2566 -4357.47 -78.6148 -45.8975 -81.6966 -4431.72 4.64853 -46.3882 7.94767 -3911.99 ENERGY: 2566 2587.6066 3616.1759 5558.5914 9.1673 -90768.9651 2335.2838 0.0000 0.0000 0.0000 -76662.1402 0.0000 -76662.1402 -76662.1402 0.0000 -4238.4403 -4233.7268 329585.6008 -4238.4403 -4233.7268 LINE MINIMIZER BRACKET: DX 6.31447e-06 0.000177179 DU -0.00172441 0.103088 DUDX 13.1304 53.4292 1184.23 PRESSURE: 2567 -4359 -80.9409 -47.495 -80.9409 -4438.2 7.2608 -47.495 7.2608 -3917.6 GPRESSURE: 2567 -4357.49 -78.6235 -45.8839 -81.7095 -4431.75 4.65603 -46.372 7.95173 -3911.94 ENERGY: 2567 2587.5643 3616.1709 5558.5912 9.1667 -90768.9228 2335.2878 0.0000 0.0000 0.0000 -76662.1419 0.0000 -76662.1419 -76662.1419 0.0000 -4238.2682 -4233.7260 329585.6008 -4238.2682 -4233.7260 LINE MINIMIZER REDUCING GRADIENT FROM 6827.47 TO 6.82747 PRESSURE: 2568 -4331.84 -78.3902 -49.0926 -78.3902 -4410.93 7.75241 -49.0926 7.75241 -3896.23 GPRESSURE: 2568 -4353.45 -77.0445 -49.2197 -80.2311 -4428.33 4.45627 -48.4044 7.76217 -3911.82 ENERGY: 2568 2579.2177 3614.1254 5558.4889 9.1582 -90761.1983 2335.2411 0.0000 0.0000 0.0000 -76664.9671 0.0000 -76664.9671 -76664.9671 0.0000 -4213.0010 -4231.1968 329585.6008 -4213.0010 -4231.1968 PRESSURE: 2569 -4305.52 -75.8755 -50.7338 -75.8755 -4384.43 8.25176 -50.7338 8.25176 -3875.64 GPRESSURE: 2569 -4349.56 -75.513 -52.6088 -78.8033 -4425 4.25651 -50.4939 7.56218 -3911.81 ENERGY: 2569 2572.3936 3612.5196 5558.4090 9.1856 -90753.5023 2335.3154 0.0000 0.0000 0.0000 -76665.6791 0.0000 -76665.6791 -76665.6791 0.0000 -4188.5300 -4228.7892 329585.6008 -4188.5300 -4228.7892 PRESSURE: 2570 -4255.44 -71.0486 -54.1053 -71.0486 -4333.56 9.29333 -54.1053 9.29333 -3836.6 GPRESSURE: 2570 -4342.31 -72.6965 -59.4992 -76.1862 -4418.44 3.88237 -54.7866 7.17785 -3911.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2563.3094 3610.6273 5558.3153 9.3471 -90738.1038 2335.8284 0.0000 0.0000 0.0000 -76660.6762 0.0000 -76660.6762 -76660.6762 0.0000 -4141.8670 -4224.2428 329585.6008 -4141.8670 -4224.2428 LINE MINIMIZER BRACKET: DX 0.000570854 0.00114171 DU -0.711964 5.00288 DUDX -3092.75 639.05 8096.25 PRESSURE: 2571 -4309.92 -76.2938 -50.449 -76.2938 -4388.87 8.15968 -50.449 8.15968 -3879.06 GPRESSURE: 2571 -4350.2 -75.7626 -52.0265 -79.0368 -4425.57 4.28331 -50.131 7.58771 -3911.79 ENERGY: 2571 2573.4426 3612.7607 5558.4210 9.1784 -90754.8005 2335.2943 0.0000 0.0000 0.0000 -76665.7036 0.0000 -76665.7036 -76665.7036 0.0000 -4192.6153 -4229.1845 329585.6008 -4192.6153 -4229.1845 LINE MINIMIZER BRACKET: DX 0.000474153 9.67014e-05 DU -0.736503 0.0245393 DUDX -3092.75 7.08253 639.05 PRESSURE: 2572 -4312.12 -76.4925 -50.2997 -76.4925 -4391.08 8.12477 -50.2997 8.12477 -3880.77 GPRESSURE: 2572 -4350.56 -75.88 -51.7321 -79.1449 -4425.86 4.30665 -49.9432 7.61148 -3911.8 ENERGY: 2572 2573.9728 3612.8835 5558.4271 9.1753 -90755.4606 2335.2852 0.0000 0.0000 0.0000 -76665.7167 0.0000 -76665.7167 -76665.7167 0.0000 -4194.6540 -4229.4063 329585.6008 -4194.6540 -4229.4063 LINE MINIMIZER BRACKET: DX 0.000426737 4.74153e-05 DU -0.749644 0.0131406 DUDX -3092.75 -302.892 7.08253 PRESSURE: 2573 -4311.55 -76.4442 -50.3403 -76.4442 -4390.5 8.13568 -50.3403 8.13568 -3880.31 GPRESSURE: 2573 -4350.47 -75.8531 -51.8107 -79.1206 -4425.78 4.30232 -49.9938 7.60753 -3911.79 ENERGY: 2573 2573.8334 3612.8511 5558.4255 9.1761 -90755.2867 2335.2875 0.0000 0.0000 0.0000 -76665.7132 0.0000 -76665.7132 -76665.7132 0.0000 -4194.1194 -4229.3466 329585.6008 -4194.1194 -4229.3466 LINE MINIMIZER BRACKET: DX 0.000426737 1.23801e-05 DU -0.749644 0.00355843 DUDX -3092.75 -302.892 -221.95 PRESSURE: 2574 -4312.12 -76.4925 -50.2997 -76.4925 -4391.08 8.12477 -50.2997 8.12477 -3880.77 GPRESSURE: 2574 -4350.56 -75.88 -51.7321 -79.1449 -4425.86 4.30665 -49.9432 7.61148 -3911.8 ENERGY: 2574 2573.9728 3612.8835 5558.4271 9.1753 -90755.4606 2335.2852 0.0000 0.0000 0.0000 -76665.7167 0.0000 -76665.7167 -76665.7167 0.0000 -4194.6540 -4229.4063 329585.6008 -4194.6540 -4229.4063 LINE MINIMIZER REDUCING GRADIENT FROM 5951.93 TO 5.95193 PRESSURE: 2575 -4329.12 -78.1085 -48.3811 -78.1085 -4407.01 6.39379 -48.3811 6.39379 -3897.46 GPRESSURE: 2575 -4353.27 -78.3819 -50.5938 -80.9651 -4429.82 4.186 -47.8348 7.78153 -3912.8 ENERGY: 2575 2578.5622 3612.8144 5558.3154 9.2607 -90763.6080 2336.1733 0.0000 0.0000 0.0000 -76668.4820 0.0000 -76668.4820 -76668.4820 0.0000 -4211.1982 -4231.9653 329585.6008 -4211.1982 -4231.9653 PRESSURE: 2576 -4346.73 -79.7419 -46.425 -79.7419 -4423.56 4.6984 -46.425 4.6984 -3914.62 GPRESSURE: 2576 -4356.07 -80.9221 -49.4186 -82.8171 -4433.83 4.10356 -45.6878 7.99186 -3913.72 ENERGY: 2576 2584.2600 3613.1156 5558.2207 9.3826 -90771.7274 2337.1572 0.0000 0.0000 0.0000 -76669.5912 0.0000 -76669.5912 -76669.5912 0.0000 -4228.3018 -4234.5393 329585.6008 -4228.3018 -4234.5393 PRESSURE: 2577 -4383.7 -82.9723 -42.5347 -82.9723 -4458.55 1.195 -42.5347 1.195 -3950.94 GPRESSURE: 2577 -4361.8 -85.9991 -47.0945 -86.5171 -4442.08 3.83267 -41.4263 8.29199 -3915.93 ENERGY: 2577 2598.9845 3614.8293 5558.0808 9.7363 -90788.0615 2339.4136 0.0000 0.0000 0.0000 -76667.0169 0.0000 -76667.0169 -76667.0169 0.0000 -4264.3956 -4239.9392 329585.6008 -4264.3956 -4239.9392 LINE MINIMIZER BRACKET: DX 0.000599995 0.00119999 DU -1.10922 2.57429 DUDX -3255.32 -558.379 4841.84 PRESSURE: 2578 -4350.44 -80.0904 -46.042 -80.0904 -4427.04 4.31911 -46.042 4.31911 -3918.28 GPRESSURE: 2578 -4356.65 -81.4586 -49.1962 -83.2119 -4434.65 4.05725 -45.267 8.00617 -3913.96 ENERGY: 2578 2585.5749 3613.2239 5558.2033 9.4124 -90773.4146 2337.3724 0.0000 0.0000 0.0000 -76669.6277 0.0000 -76669.6277 -76669.6277 0.0000 -4231.9199 -4235.0879 329585.6008 -4231.9199 -4235.0879 LINE MINIMIZER BRACKET: DX 0.000123916 0.00107607 DU -0.0364183 2.61071 DUDX -558.379 -1.13653 4841.84 LINE MINIMIZER REDUCING GRADIENT FROM 5751.25 TO 5.75125 PRESSURE: 2579 -4368.85 -78.6095 -49.3293 -78.6095 -4444.73 4.09178 -49.3293 4.09178 -3931.98 GPRESSURE: 2579 -4357.6 -79.3906 -52.6418 -80.8228 -4434.44 4.39285 -48.1533 8.38591 -3914.85 ENERGY: 2579 2590.2436 3613.8200 5558.0573 9.4934 -90781.7529 2338.0150 0.0000 0.0000 0.0000 -76672.1236 0.0000 -76672.1236 -76672.1236 0.0000 -4248.5180 -4235.6304 329585.6008 -4248.5180 -4235.6304 PRESSURE: 2580 -4387.86 -77.1193 -52.6774 -77.1193 -4462.98 3.89576 -52.6774 3.89576 -3946.2 GPRESSURE: 2580 -4358.67 -77.3083 -56.1426 -78.4152 -4434.28 4.73938 -51.1 8.78264 -3915.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2595.9673 3614.7610 5557.9261 9.6053 -90790.0968 2338.7434 0.0000 0.0000 0.0000 -76673.0936 0.0000 -76673.0936 -76673.0936 0.0000 -4265.6811 -4236.2466 329585.6008 -4265.6811 -4236.2466 PRESSURE: 2581 -4427.5 -74.2486 -59.3287 -74.2486 -4501.17 3.54202 -59.3287 3.54202 -3976.5 GPRESSURE: 2581 -4360.94 -73.2559 -63.076 -73.7089 -4434.2 5.42814 -56.9298 9.57507 -3918.07 ENERGY: 2581 2610.5856 3617.6779 5557.7081 9.9218 -90806.8228 2340.4598 0.0000 0.0000 0.0000 -76670.4696 0.0000 -76670.4696 -76670.4696 0.0000 -4301.7244 -4237.7357 329585.6008 -4301.7244 -4237.7357 LINE MINIMIZER BRACKET: DX 0.000565551 0.0011311 DU -0.970026 2.624 DUDX -3053.6 -352.976 5057.96 PRESSURE: 2582 -4391.74 -76.8458 -53.3537 -76.8458 -4466.69 3.83896 -53.3537 3.83896 -3949.13 GPRESSURE: 2582 -4358.9 -76.9173 -56.8472 -77.9589 -4434.26 4.79056 -51.6966 8.84274 -3916 ENERGY: 2582 2597.2388 3614.9906 5557.9017 9.6314 -90791.7732 2338.8994 0.0000 0.0000 0.0000 -76673.1113 0.0000 -76673.1113 -76673.1113 0.0000 -4269.1896 -4236.3875 329585.6008 -4269.1896 -4236.3875 LINE MINIMIZER BRACKET: DX 0.00011311 0.00101799 DU -0.0177267 2.64172 DUDX -352.976 187.438 5057.96 PRESSURE: 2583 -4390.7 -76.9246 -53.1645 -76.9246 -4465.69 3.85168 -53.1645 3.85168 -3948.33 GPRESSURE: 2583 -4358.85 -77.0282 -56.6508 -78.0874 -4434.27 4.77362 -51.5289 8.82427 -3915.95 ENERGY: 2583 2596.8884 3614.9267 5557.9083 9.6242 -90791.3242 2338.8566 0.0000 0.0000 0.0000 -76673.1201 0.0000 -76673.1201 -76673.1201 0.0000 -4268.2408 -4236.3580 329585.6008 -4268.2408 -4236.3580 LINE MINIMIZER BRACKET: DX 8.23088e-05 3.08014e-05 DU -0.0264663 0.00873955 DUDX -352.976 40.2471 187.438 PRESSURE: 2584 -4390.42 -76.9428 -53.1162 -76.9428 -4465.42 3.85474 -53.1162 3.85474 -3948.12 GPRESSURE: 2584 -4358.84 -77.055 -56.6003 -78.119 -4434.28 4.76888 -51.4867 8.81878 -3915.93 ENERGY: 2584 2596.7952 3614.9098 5557.9101 9.6223 -90791.2022 2338.8452 0.0000 0.0000 0.0000 -76673.1196 0.0000 -76673.1196 -76673.1196 0.0000 -4267.9851 -4236.3478 329585.6008 -4267.9851 -4236.3478 LINE MINIMIZER BRACKET: DX 8.23088e-06 3.08014e-05 DU -0.000429217 0.00873955 DUDX 0.917064 40.2471 187.438 PRESSURE: 2585 -4390.7 -76.9246 -53.1645 -76.9246 -4465.69 3.85168 -53.1645 3.85168 -3948.33 GPRESSURE: 2585 -4358.85 -77.0282 -56.6508 -78.0874 -4434.27 4.77362 -51.5289 8.82428 -3915.95 ENERGY: 2585 2596.8884 3614.9267 5557.9083 9.6242 -90791.3242 2338.8566 0.0000 0.0000 0.0000 -76673.1201 0.0000 -76673.1201 -76673.1201 0.0000 -4268.2408 -4236.3580 329585.6008 -4268.2408 -4236.3580 LINE MINIMIZER REDUCING GRADIENT FROM 6263.16 TO 6.26316 PRESSURE: 2586 -4379.41 -78.8108 -48.7854 -78.8108 -4453.25 5.61588 -48.7854 5.61588 -3933.98 GPRESSURE: 2586 -4359.17 -78.961 -52.0851 -79.134 -4431.92 5.57776 -46.3613 9.71545 -3912.91 ENERGY: 2586 2592.5651 3613.2690 5557.7238 9.6482 -90788.1235 2339.3373 0.0000 0.0000 0.0000 -76675.5801 0.0000 -76675.5801 -76675.5801 0.0000 -4255.5465 -4234.6666 329585.6008 -4255.5465 -4234.6666 PRESSURE: 2587 -4368.62 -80.7745 -44.4385 -80.7745 -4441.37 7.39826 -44.4385 7.39826 -3920.23 GPRESSURE: 2587 -4359.48 -80.9801 -47.5439 -80.2701 -4429.62 6.38832 -41.2132 10.6112 -3909.97 ENERGY: 2587 2589.4382 3611.9364 5557.5531 9.7001 -90784.8908 2339.9081 0.0000 0.0000 0.0000 -76676.3550 0.0000 -76676.3550 -76676.3550 0.0000 -4243.4058 -4233.0228 329585.6008 -4243.4058 -4233.0228 PRESSURE: 2588 -4349.17 -84.7328 -35.882 -84.7328 -4419.3 11.0249 -35.882 11.0249 -3894.64 GPRESSURE: 2588 -4360.71 -85.0791 -38.574 -82.6009 -4425.17 8.03232 -31.0249 12.406 -3904.47 ENERGY: 2588 2586.7737 3610.2472 5557.2532 9.8872 -90778.5481 2341.3223 0.0000 0.0000 0.0000 -76673.0645 0.0000 -76673.0645 -76673.0645 0.0000 -4221.0368 -4230.1156 329585.6008 -4221.0368 -4230.1156 LINE MINIMIZER BRACKET: DX 0.000522729 0.00104546 DU -0.774884 3.29045 DUDX -3106.32 51.5197 6371.95 PRESSURE: 2589 -4369.66 -80.598 -44.8679 -80.598 -4442.54 7.21077 -44.8679 7.21077 -3921.56 GPRESSURE: 2589 -4359.42 -80.7958 -47.9929 -80.1759 -4429.86 6.29919 -41.7228 10.5144 -3910.25 ENERGY: 2589 2589.6970 3612.0550 5557.5695 9.6937 -90785.2086 2339.8470 0.0000 0.0000 0.0000 -76676.3463 0.0000 -76676.3463 -76676.3463 0.0000 -4244.5868 -4233.1776 329585.6008 -4244.5868 -4233.1776 LINE MINIMIZER BRACKET: DX 5.22729e-05 0.00104546 DU -0.00862046 3.29045 DUDX -264.317 51.5197 6371.95 PRESSURE: 2590 -4368.74 -80.7567 -44.4935 -80.7567 -4441.5 7.37825 -44.4935 7.37825 -3920.38 GPRESSURE: 2590 -4359.47 -80.9614 -47.6012 -80.2625 -4429.65 6.38015 -41.2779 10.602 -3910 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2589.4684 3611.9503 5557.5550 9.6994 -90784.9256 2339.9008 0.0000 0.0000 0.0000 -76676.3518 0.0000 -76676.3518 -76676.3518 0.0000 -4243.5425 -4233.0377 329585.6008 -4243.5425 -4233.0377 LINE MINIMIZER BRACKET: DX 6.22154e-06 0.00104546 DU -0.00317642 3.29045 DUDX 13.9479 51.5197 6371.95 PRESSURE: 2591 -4368.62 -80.7745 -44.4385 -80.7745 -4441.37 7.39826 -44.4385 7.39826 -3920.23 GPRESSURE: 2591 -4359.48 -80.9801 -47.5439 -80.2701 -4429.62 6.3883 -41.2132 10.6112 -3909.97 ENERGY: 2591 2589.4382 3611.9364 5557.5531 9.7001 -90784.8909 2339.9081 0.0000 0.0000 0.0000 -76676.3550 0.0000 -76676.3550 -76676.3550 0.0000 -4243.4058 -4233.0228 329585.6008 -4243.4058 -4233.0228 LINE MINIMIZER REDUCING GRADIENT FROM 6996.19 TO 6.99619 PRESSURE: 2592 -4347.25 -80.793 -47.3866 -80.793 -4422.28 6.92412 -47.3866 6.92412 -3903.09 GPRESSURE: 2592 -4357.36 -82.4534 -50.3003 -80.2847 -4430.19 5.89163 -44.3933 10.3812 -3909.25 ENERGY: 2592 2583.5645 3609.3811 5557.4037 9.6027 -90779.5497 2340.5713 0.0000 0.0000 0.0000 -76679.0265 0.0000 -76679.0265 -76679.0265 0.0000 -4224.2079 -4232.2658 329585.6008 -4224.2079 -4232.2658 PRESSURE: 2593 -4326.6 -80.8195 -50.3543 -80.8195 -4403.8 6.52532 -50.3543 6.52532 -3886.65 GPRESSURE: 2593 -4355.4 -83.9409 -53.0603 -80.3125 -4430.82 5.45453 -47.5786 10.2075 -3908.68 ENERGY: 2593 2578.6707 3607.1413 5557.2689 9.5338 -90774.2600 2341.3275 0.0000 0.0000 0.0000 -76680.3177 0.0000 -76680.3177 -76680.3177 0.0000 -4205.6832 -4231.6333 329585.6008 -4205.6832 -4231.6333 PRESSURE: 2594 -4287.12 -80.8203 -56.3042 -80.8203 -4368.6 5.77412 -56.3042 5.77412 -3855.41 GPRESSURE: 2594 -4351.66 -86.8713 -58.5683 -80.3159 -4432.17 4.57898 -53.9127 9.85317 -3907.59 ENERGY: 2594 2571.8218 3603.6078 5557.0437 9.4813 -90763.6010 2343.1226 0.0000 0.0000 0.0000 -76678.5237 0.0000 -76678.5237 -76678.5237 0.0000 -4170.3754 -4230.4740 329585.6008 -4170.3754 -4230.4740 LINE MINIMIZER BRACKET: DX 0.000483617 0.000967234 DU -1.29126 1.794 DUDX -4038.53 -1080.73 4837.73 PRESSURE: 2595 -4319.11 -80.808 -51.4183 -80.808 -4397.11 6.38392 -51.4183 6.38392 -3880.63 GPRESSURE: 2595 -4354.66 -84.4688 -54.0457 -80.2995 -4431.02 5.29599 -48.7188 10.1445 -3908.38 ENERGY: 2595 2577.1158 3606.3962 5557.2231 9.5155 -90772.2531 2341.6295 0.0000 0.0000 0.0000 -76680.3730 0.0000 -76680.3730 -76680.3730 0.0000 -4198.9479 -4231.3497 329585.6008 -4198.9479 -4231.3497 LINE MINIMIZER BRACKET: DX 0.000178048 0.000789186 DU -0.0552985 1.8493 DUDX -1080.73 8.33032 4837.73 PRESSURE: 2596 -4319.84 -80.8146 -51.3053 -80.8146 -4397.77 6.39382 -51.3053 6.39382 -3881.21 GPRESSURE: 2596 -4354.72 -84.4219 -53.9405 -80.3059 -4430.99 5.30751 -48.5976 10.1467 -3908.39 ENERGY: 2596 2577.2653 3606.4688 5557.2276 9.5172 -90772.4443 2341.5987 0.0000 0.0000 0.0000 -76680.3667 0.0000 -76680.3667 -76680.3667 0.0000 -4199.6065 -4231.3665 329585.6008 -4199.6065 -4231.3665 LINE MINIMIZER BRACKET: DX 1.78048e-05 0.000789186 DU -0.00630557 1.8493 DUDX -100.589 8.33032 4837.73 PRESSURE: 2597 -4319.18 -80.8063 -51.4078 -80.8063 -4397.17 6.38547 -51.4078 6.38547 -3880.69 GPRESSURE: 2597 -4354.66 -84.4619 -54.0361 -80.2979 -4431.01 5.29763 -48.7073 10.1454 -3908.38 ENERGY: 2597 2577.1307 3606.4034 5557.2235 9.5157 -90772.2703 2341.6264 0.0000 0.0000 0.0000 -76680.3705 0.0000 -76680.3705 -76680.3705 0.0000 -4199.0113 -4231.3492 329585.6008 -4199.0113 -4231.3492 LINE MINIMIZER BRACKET: DX 1.78048e-06 0.000789186 DU -0.00247694 1.8493 DUDX -2.55816 8.33032 4837.73 LINE MINIMIZER REDUCING GRADIENT FROM 6241.82 TO 6.24182 PRESSURE: 2598 -4332.55 -80.622 -49.7037 -80.622 -4410.15 4.44386 -49.7037 4.44386 -3893.18 GPRESSURE: 2598 -4354.64 -84.0611 -52.036 -79.3851 -4431.55 3.84061 -46.7498 8.40494 -3909.49 ENERGY: 2598 2581.1660 3607.4198 5557.0524 9.3914 -90780.5747 2342.6527 0.0000 0.0000 0.0000 -76682.8924 0.0000 -76682.8924 -76682.8924 0.0000 -4211.9601 -4231.8932 329585.6008 -4211.9601 -4231.8932 PRESSURE: 2599 -4346.39 -80.4009 -48.0116 -80.4009 -4423.83 2.49957 -48.0116 2.49957 -3906.21 GPRESSURE: 2599 -4354.6 -83.634 -50.0397 -78.4515 -4432.27 2.37663 -44.79 6.64913 -3910.67 ENERGY: 2599 2586.0959 3608.7083 5556.8938 9.2883 -90788.9010 2343.7550 0.0000 0.0000 0.0000 -76684.1597 0.0000 -76684.1597 -76684.1597 0.0000 -4225.4738 -4232.5098 329585.6008 -4225.4738 -4232.5098 PRESSURE: 2600 -4375.53 -79.8998 -44.7676 -79.8998 -4452.67 -1.40594 -44.7676 -1.40594 -3933.98 GPRESSURE: 2600 -4354.54 -82.7556 -46.1595 -76.5616 -4433.68 -0.610806 -40.9837 3.0633 -3913.22 TIMING: 2600 CPU: 26.413, 0.00962294/step Wall: 26.413, 0.00962294/step, 0.00374225 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 2598.6424 3612.1019 5556.6148 9.1456 -90805.5074 2346.1910 0.0000 0.0000 0.0000 -76682.8117 0.0000 -76682.8117 -76682.8117 0.0000 -4254.0618 -4233.8136 329585.6008 -4254.0618 -4233.8136 LINE MINIMIZER BRACKET: DX 0.000501816 0.00100363 DU -1.26729 1.348 DUDX -3704.39 -1164.32 3926.55 PRESSURE: 2601 -4353.02 -80.2896 -47.2463 -80.2896 -4430.37 1.57358 -47.2463 1.57358 -3912.48 GPRESSURE: 2601 -4354.62 -83.4321 -49.1299 -78.0149 -4432.63 1.66942 -43.897 5.80694 -3911.26 ENERGY: 2601 2588.6894 3609.3992 5556.8245 9.2476 -90792.7900 2344.2928 0.0000 0.0000 0.0000 -76684.3364 0.0000 -76684.3364 -76684.3364 0.0000 -4231.9587 -4232.8358 329585.6008 -4231.9587 -4232.8358 LINE MINIMIZER BRACKET: DX 0.000233016 0.000770615 DU -0.176756 1.52475 DUDX -1164.32 16.315 3926.55 PRESSURE: 2602 -4352.35 -80.3107 -47.3164 -80.3107 -4429.71 1.6675 -47.3164 1.6675 -3911.85 GPRESSURE: 2602 -4354.61 -83.462 -49.2144 -78.0679 -4432.59 1.74135 -43.9807 5.89264 -3911.2 ENERGY: 2602 2588.4214 3609.3274 5556.8313 9.2515 -90792.3996 2344.2383 0.0000 0.0000 0.0000 -76684.3297 0.0000 -76684.3297 -76684.3297 0.0000 -4231.3032 -4232.8012 329585.6008 -4231.3032 -4232.8012 LINE MINIMIZER BRACKET: DX 2.33016e-05 0.000770615 DU -0.00678602 1.52475 DUDX -101.782 16.315 3926.55 PRESSURE: 2603 -4352.95 -80.2916 -47.2529 -80.2916 -4430.31 1.58428 -47.2529 1.58428 -3912.42 GPRESSURE: 2603 -4354.62 -83.4351 -49.1382 -78.0199 -4432.62 1.67799 -43.9048 5.81675 -3911.25 ENERGY: 2603 2588.6626 3609.3920 5556.8252 9.2480 -90792.7501 2344.2874 0.0000 0.0000 0.0000 -76684.3350 0.0000 -76684.3350 -76684.3350 0.0000 -4231.8921 -4232.8314 329585.6008 -4231.8921 -4232.8314 LINE MINIMIZER BRACKET: DX 2.33016e-06 0.000770615 DU -0.00145536 1.52475 DUDX 4.49222 16.315 3926.55 PRESSURE: 2604 -4353.02 -80.2896 -47.2463 -80.2896 -4430.37 1.57357 -47.2463 1.57357 -3912.48 GPRESSURE: 2604 -4354.62 -83.4321 -49.1299 -78.0149 -4432.63 1.66941 -43.897 5.80694 -3911.26 ENERGY: 2604 2588.6894 3609.3992 5556.8245 9.2476 -90792.7900 2344.2928 0.0000 0.0000 0.0000 -76684.3364 0.0000 -76684.3364 -76684.3364 0.0000 -4231.9587 -4232.8358 329585.6008 -4231.9587 -4232.8358 LINE MINIMIZER REDUCING GRADIENT FROM 6036.74 TO 6.03674 PRESSURE: 2605 -4368.94 -82.7025 -49.6589 -82.7025 -4446.46 5.65023 -49.6589 5.65023 -3930.6 GPRESSURE: 2605 -4355.22 -85.155 -51.2221 -79.8721 -4433.23 5.44046 -45.2711 9.58029 -3916.77 ENERGY: 2605 2592.4262 3610.8513 5556.7068 9.2184 -90801.1930 2345.3124 0.0000 0.0000 0.0000 -76686.6779 0.0000 -76686.6779 -76686.6779 0.0000 -4248.6652 -4235.0729 329585.6008 -4248.6652 -4235.0729 PRESSURE: 2606 -4385.37 -85.1579 -52.0093 -85.1579 -4463.1 9.69394 -52.0093 9.69394 -3949.31 GPRESSURE: 2606 -4355.92 -86.9285 -53.2515 -81.774 -4433.93 9.17098 -46.5867 13.3078 -3922.41 ENERGY: 2606 2597.0239 3612.5707 5556.6038 9.2157 -90809.6315 2346.3981 0.0000 0.0000 0.0000 -76687.8192 0.0000 -76687.8192 -76687.8192 0.0000 -4265.9271 -4237.4174 329585.6008 -4265.9271 -4237.4174 PRESSURE: 2607 -4419.59 -90.0819 -56.7581 -90.0819 -4497.67 17.8275 -56.7581 17.8275 -3988.2 GPRESSURE: 2607 -4357.35 -90.499 -57.3589 -85.6129 -4435.25 16.6609 -49.2692 20.7778 -3933.8 ENERGY: 2607 2608.8045 3616.8119 5556.4428 9.2904 -90826.3662 2348.7718 0.0000 0.0000 0.0000 -76686.2450 0.0000 -76686.2450 -76686.2450 0.0000 -4301.8216 -4242.1324 329585.6008 -4301.8216 -4242.1324 LINE MINIMIZER BRACKET: DX 0.000491312 0.000982623 DU -1.14133 1.57425 DUDX -3529.53 -1019.01 4013.02 PRESSURE: 2608 -4391.93 -86.1117 -52.938 -86.1117 -4469.65 11.2917 -52.938 11.2917 -3956.72 GPRESSURE: 2608 -4356.24 -87.6194 -54.0557 -82.5138 -4434.15 10.6461 -47.1138 14.7813 -3924.62 ENERGY: 2608 2599.0439 3613.3114 5556.5678 9.2219 -90812.9030 2346.8382 0.0000 0.0000 0.0000 -76687.9198 0.0000 -76687.9198 -76687.9198 0.0000 -4272.7660 -4238.3359 329585.6008 -4272.7660 -4238.3359 LINE MINIMIZER BRACKET: DX 0.000191008 0.000791615 DU -0.100564 1.67481 DUDX -1019.01 -41.9698 4013.02 PRESSURE: 2609 -4394.64 -86.4917 -53.3166 -86.4917 -4472.41 11.9522 -53.3166 11.9522 -3959.78 GPRESSURE: 2609 -4356.35 -87.8924 -54.3818 -82.8063 -4434.27 11.2552 -47.3251 15.3888 -3925.5 ENERGY: 2609 2599.9193 3613.6302 5556.5536 9.2256 -90814.2478 2347.0236 0.0000 0.0000 0.0000 -76687.8956 0.0000 -76687.8956 -76687.8956 0.0000 -4275.6099 -4238.7068 329585.6008 -4275.6099 -4238.7068 LINE MINIMIZER BRACKET: DX 0.000191008 7.91615e-05 DU -0.100564 0.0242074 DUDX -1019.01 -41.9698 362.988 PRESSURE: 2610 -4392.21 -86.1525 -52.9782 -86.1525 -4469.92 11.3603 -52.9782 11.3603 -3957.02 GPRESSURE: 2610 -4356.25 -87.6495 -54.0905 -82.5464 -4434.17 10.7095 -47.1368 14.845 -3924.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2599.1305 3613.3429 5556.5664 9.2222 -90813.0384 2346.8567 0.0000 0.0000 0.0000 -76687.9197 0.0000 -76687.9197 -76687.9197 0.0000 -4273.0508 -4238.3740 329585.6008 -4273.0508 -4238.3740 LINE MINIMIZER BRACKET: DX 0.000191008 7.91615e-06 DU -0.100564 9.86753e-05 DUDX -1019.01 -41.9698 -1.48522 PRESSURE: 2611 -4391.93 -86.1117 -52.938 -86.1117 -4469.65 11.2917 -52.938 11.2917 -3956.72 GPRESSURE: 2611 -4356.24 -87.6194 -54.0557 -82.5138 -4434.15 10.6461 -47.1138 14.7813 -3924.62 ENERGY: 2611 2599.0439 3613.3114 5556.5678 9.2219 -90812.9030 2346.8382 0.0000 0.0000 0.0000 -76687.9198 0.0000 -76687.9198 -76687.9198 0.0000 -4272.7660 -4238.3359 329585.6008 -4272.7660 -4238.3359 LINE MINIMIZER REDUCING GRADIENT FROM 6201.95 TO 6.20195 PRESSURE: 2612 -4378.65 -83.8539 -52.6313 -83.8539 -4460.11 10.2092 -52.6313 10.2092 -3937.62 GPRESSURE: 2612 -4354.69 -85.8873 -53.6761 -81.5237 -4436.49 9.92369 -47.4429 14.1944 -3917.26 ENERGY: 2612 2594.3984 3612.3209 5556.5107 9.2797 -90809.9242 2347.2595 0.0000 0.0000 0.0000 -76690.1550 0.0000 -76690.1550 -76690.1550 0.0000 -4258.7933 -4236.1424 329585.6008 -4258.7933 -4236.1424 PRESSURE: 2613 -4365.95 -81.6035 -52.3645 -81.6035 -4451.15 9.11546 -52.3645 9.11546 -3919.1 GPRESSURE: 2613 -4353.27 -84.1649 -53.3201 -80.5408 -4438.93 9.17755 -47.7966 13.5809 -3910.04 ENERGY: 2613 2590.6357 3611.6119 5556.4652 9.3559 -90807.0012 2347.7451 0.0000 0.0000 0.0000 -76691.1874 0.0000 -76691.1874 -76691.1874 0.0000 -4245.3994 -4234.0797 329585.6008 -4245.3994 -4234.0797 PRESSURE: 2614 -4342.09 -77.2021 -51.9056 -77.2021 -4434.77 7.0276 -51.9056 7.0276 -3883.86 GPRESSURE: 2614 -4350.62 -80.8253 -52.6453 -78.6822 -4444.01 7.73936 -48.5428 12.3993 -3896.13 ENERGY: 2614 2585.7586 3611.0377 5556.4101 9.5638 -90801.2353 2348.9136 0.0000 0.0000 0.0000 -76689.5514 0.0000 -76689.5514 -76689.5514 0.0000 -4220.2408 -4230.2497 329585.6008 -4220.2408 -4230.2497 LINE MINIMIZER BRACKET: DX 0.000472877 0.000945754 DU -1.03238 1.63595 DUDX -3548.85 -893.823 4423.26 PRESSURE: 2615 -4361.74 -80.8495 -52.2786 -80.8495 -4448.2 8.78895 -52.2786 8.78895 -3912.98 GPRESSURE: 2615 -4352.79 -83.5917 -53.2022 -80.2197 -4439.76 8.96739 -47.9196 13.4141 -3907.68 ENERGY: 2615 2589.5554 3611.4346 5556.4524 9.3861 -90806.0215 2347.9254 0.0000 0.0000 0.0000 -76691.2675 0.0000 -76691.2675 -76691.2675 0.0000 -4240.9722 -4233.4116 329585.6008 -4240.9722 -4233.4116 LINE MINIMIZER BRACKET: DX 0.000161102 0.000784652 DU -0.0801818 1.71613 DUDX -893.823 11.2204 4423.26 PRESSURE: 2616 -4362.16 -80.9218 -52.2903 -80.9218 -4448.5 8.82422 -52.2903 8.82422 -3913.6 GPRESSURE: 2616 -4352.84 -83.6464 -53.2173 -80.2487 -4439.69 8.9904 -47.9107 13.4339 -3907.93 ENERGY: 2616 2589.6588 3611.4509 5556.4537 9.3830 -90806.1252 2347.9070 0.0000 0.0000 0.0000 -76691.2718 0.0000 -76691.2718 -76691.2718 0.0000 -4241.4189 -4233.4847 329585.6008 -4241.4189 -4233.4847 LINE MINIMIZER BRACKET: DX 0.000144992 1.61102e-05 DU -0.0844424 0.00426057 DUDX -893.823 -79.3046 11.2204 PRESSURE: 2617 -4362.11 -80.9117 -52.2891 -80.9117 -4448.46 8.81976 -52.2891 8.81976 -3913.53 GPRESSURE: 2617 -4352.84 -83.6382 -53.2159 -80.2435 -4439.7 8.98731 -47.9119 13.4313 -3907.9 ENERGY: 2617 2589.6468 3611.4490 5556.4535 9.3834 -90806.1140 2347.9091 0.0000 0.0000 0.0000 -76691.2722 0.0000 -76691.2722 -76691.2722 0.0000 -4241.3684 -4233.4773 329585.6008 -4241.3684 -4233.4773 LINE MINIMIZER BRACKET: DX 1.85824e-06 1.42519e-05 DU -0.000416076 0.00467665 DUDX -79.3046 -68.8643 11.2204 PRESSURE: 2618 -4362.07 -80.9052 -52.2874 -80.9052 -4448.44 8.81627 -52.2874 8.81627 -3913.48 GPRESSURE: 2618 -4352.83 -83.6333 -53.214 -80.2408 -4439.71 8.98484 -47.9121 13.4293 -3907.88 ENERGY: 2618 2589.6376 3611.4475 5556.4534 9.3837 -90806.1044 2347.9107 0.0000 0.0000 0.0000 -76691.2714 0.0000 -76691.2714 -76691.2714 0.0000 -4241.3282 -4233.4702 329585.6008 -4241.3282 -4233.4702 LINE MINIMIZER BRACKET: DX 1.85824e-06 1.42519e-06 DU -0.000416076 0.000821975 DUDX -79.3046 -68.8643 -60.8569 PRESSURE: 2619 -4362.11 -80.9117 -52.2891 -80.9117 -4448.46 8.81976 -52.2891 8.81976 -3913.53 GPRESSURE: 2619 -4352.84 -83.6382 -53.2159 -80.2435 -4439.7 8.98731 -47.9119 13.4313 -3907.9 ENERGY: 2619 2589.6468 3611.4490 5556.4535 9.3834 -90806.1140 2347.9091 0.0000 0.0000 0.0000 -76691.2722 0.0000 -76691.2722 -76691.2722 0.0000 -4241.3684 -4233.4773 329585.6008 -4241.3684 -4233.4773 LINE MINIMIZER REDUCING GRADIENT FROM 6067.25 TO 6.06725 PRESSURE: 2620 -4345.72 -79.7962 -52.2558 -79.7962 -4431.46 7.72172 -52.2558 7.72172 -3902.25 GPRESSURE: 2620 -4352.67 -82.6965 -53.0529 -80.2152 -4439.16 7.9086 -49.025 12.3446 -3910.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2583.8979 3610.4800 5556.3088 9.4655 -90801.9230 2348.2742 0.0000 0.0000 0.0000 -76693.4966 0.0000 -76693.4966 -76693.4966 0.0000 -4226.4783 -4234.0227 329585.6008 -4226.4783 -4234.0227 PRESSURE: 2621 -4329.76 -78.6872 -52.2161 -78.6872 -4414.9 6.63331 -52.2161 6.63331 -3891.55 GPRESSURE: 2621 -4352.51 -81.7595 -52.8875 -80.1954 -4438.62 6.82878 -50.1255 11.2583 -3912.73 ENERGY: 2621 2579.0252 3609.7730 5556.1798 9.5696 -90797.7142 2348.6965 0.0000 0.0000 0.0000 -76694.4702 0.0000 -76694.4702 -76694.4702 0.0000 -4212.0682 -4234.6228 329585.6008 -4212.0682 -4234.6228 PRESSURE: 2622 -4299.43 -76.3229 -52.1184 -76.3229 -4383.37 4.48121 -52.1184 4.48121 -3871.47 GPRESSURE: 2622 -4352.5 -79.75 -52.5242 -80.0326 -4437.84 4.68055 -52.3013 9.08663 -3917.84 ENERGY: 2622 2571.9066 3609.1448 5555.9716 9.8442 -90789.3078 2349.7176 0.0000 0.0000 0.0000 -76692.7230 0.0000 -76692.7230 -76692.7230 0.0000 -4184.7574 -4236.0632 329585.6008 -4184.7574 -4236.0632 LINE MINIMIZER BRACKET: DX 0.000466664 0.000933328 DU -0.973541 1.74712 DUDX -3433.68 -797.414 4484.79 PRESSURE: 2623 -4325.1 -78.342 -52.2001 -78.342 -4410.09 6.2989 -52.2001 6.2989 -3888.38 GPRESSURE: 2623 -4352.49 -81.4666 -52.8333 -80.1782 -4438.52 6.49553 -50.4483 10.9235 -3913.44 ENERGY: 2623 2577.7395 3609.6125 5556.1444 9.6050 -90796.4575 2348.8339 0.0000 0.0000 0.0000 -76694.5222 0.0000 -76694.5222 -76694.5222 0.0000 -4207.8609 -4234.8171 329585.6008 -4207.8609 -4234.8171 LINE MINIMIZER BRACKET: DX 0.000139407 0.000793921 DU -0.0519928 1.79911 DUDX -797.414 -9.20889 4484.79 PRESSURE: 2624 -4322.46 -78.1301 -52.174 -78.1301 -4407.37 6.09819 -52.174 6.09819 -3886.64 GPRESSURE: 2624 -4352.47 -81.2842 -52.7868 -80.1538 -4438.46 6.2964 -50.6169 10.721 -3913.87 ENERGY: 2624 2577.0422 3609.5316 5556.1249 9.6261 -90795.7452 2348.9145 0.0000 0.0000 0.0000 -76694.5059 0.0000 -76694.5059 -76694.5059 0.0000 -4205.4889 -4234.9344 329585.6008 -4205.4889 -4234.9344 LINE MINIMIZER BRACKET: DX 0.000139407 7.93921e-05 DU -0.0519928 0.016209 DUDX -797.414 -9.20889 439.828 PRESSURE: 2625 -4324.83 -78.3227 -52.1956 -78.3227 -4409.83 6.27617 -52.1956 6.27617 -3888.21 GPRESSURE: 2625 -4352.49 -81.4505 -52.8273 -80.1784 -4438.52 6.47316 -50.4632 10.9001 -3913.48 ENERGY: 2625 2577.6687 3609.6041 5556.1424 9.6071 -90796.3860 2348.8419 0.0000 0.0000 0.0000 -76694.5219 0.0000 -76694.5219 -76694.5219 0.0000 -4207.6227 -4234.8281 329585.6008 -4207.6227 -4234.8281 LINE MINIMIZER BRACKET: DX 0.000139407 7.93921e-06 DU -0.0519928 0.000294753 DUDX -797.414 -9.20889 35.6819 PRESSURE: 2626 -4325.08 -78.3405 -52.1993 -78.3405 -4410.07 6.29645 -52.1993 6.29645 -3888.37 GPRESSURE: 2626 -4352.49 -81.4654 -52.8323 -80.1787 -4438.52 6.49315 -50.4493 10.9209 -3913.44 ENERGY: 2626 2577.7324 3609.6117 5556.1442 9.6052 -90796.4498 2348.8347 0.0000 0.0000 0.0000 -76694.5216 0.0000 -76694.5216 -76694.5216 0.0000 -4207.8365 -4234.8176 329585.6008 -4207.8365 -4234.8176 LINE MINIMIZER BRACKET: DX 0.000139407 7.93921e-07 DU -0.0519928 0.000522393 DUDX -797.414 -9.20889 -4.71819 PRESSURE: 2627 -4325.1 -78.342 -52.2001 -78.342 -4410.09 6.2989 -52.2001 6.2989 -3888.38 GPRESSURE: 2627 -4352.49 -81.4666 -52.8333 -80.1782 -4438.52 6.49552 -50.4483 10.9235 -3913.44 ENERGY: 2627 2577.7395 3609.6125 5556.1444 9.6050 -90796.4575 2348.8339 0.0000 0.0000 0.0000 -76694.5222 0.0000 -76694.5222 -76694.5222 0.0000 -4207.8609 -4234.8171 329585.6008 -4207.8609 -4234.8171 LINE MINIMIZER REDUCING GRADIENT FROM 6366.25 TO 6.36625 PRESSURE: 2628 -4331.96 -78.4014 -50.9464 -78.4014 -4415.9 7.8855 -50.9464 7.8855 -3894.76 GPRESSURE: 2628 -4352.2 -80.7565 -51.2164 -80.3206 -4437.55 7.07374 -49.8571 11.4796 -3913.67 ENERGY: 2628 2579.7280 3610.5360 5556.0431 9.5801 -90802.0549 2349.3930 0.0000 0.0000 0.0000 -76696.7746 0.0000 -76696.7746 -76696.7746 0.0000 -4214.2096 -4234.4729 329585.6008 -4214.2096 -4234.4729 PRESSURE: 2629 -4339.28 -78.47 -49.6955 -78.47 -4422.22 9.50163 -49.6955 9.50163 -3901.6 GPRESSURE: 2629 -4351.92 -80.0507 -49.5954 -80.4695 -4436.61 7.66976 -49.2571 12.0517 -3913.94 ENERGY: 2629 2582.4770 3611.7106 5555.9573 9.5732 -90807.6318 2350.0146 0.0000 0.0000 0.0000 -76697.8990 0.0000 -76697.8990 -76697.8990 0.0000 -4221.0344 -4234.1584 329585.6008 -4221.0344 -4234.1584 PRESSURE: 2630 -4355.56 -78.7431 -47.205 -78.7431 -4436.45 12.6842 -47.205 12.6842 -3916.97 GPRESSURE: 2630 -4351.65 -78.7682 -46.3259 -80.9137 -4434.95 8.78602 -48.0335 13.1011 -3914.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2590.2596 3614.8127 5555.8330 9.6131 -90818.9094 2351.4509 0.0000 0.0000 0.0000 -76696.9402 0.0000 -76696.9402 -76696.9402 0.0000 -4236.3238 -4233.8300 329585.6008 -4236.3238 -4233.8300 LINE MINIMIZER BRACKET: DX 0.000442072 0.000884144 DU -1.12442 0.958848 DUDX -3867.87 -1365.52 3654.21 PRESSURE: 2631 -4343.66 -78.5371 -49.0289 -78.5371 -4425.93 10.3709 -49.0289 10.3709 -3905.7 GPRESSURE: 2631 -4351.87 -79.6863 -48.718 -80.5843 -4436.08 7.96725 -48.9483 12.3361 -3914.2 ENERGY: 2631 2584.3396 3612.4742 5555.9163 9.5771 -90810.7773 2350.3886 0.0000 0.0000 0.0000 -76698.0815 0.0000 -76698.0815 -76698.0815 0.0000 -4225.0985 -4234.0488 329585.6008 -4225.0985 -4234.0488 LINE MINIMIZER BRACKET: DX 0.00024639 0.000637755 DU -0.182512 1.14136 DUDX -1365.52 31.4326 3654.21 PRESSURE: 2632 -4343.21 -78.532 -49.0999 -78.532 -4425.55 10.2873 -49.0999 10.2873 -3905.29 GPRESSURE: 2632 -4351.87 -79.7242 -48.8106 -80.5744 -4436.13 7.94087 -48.9841 12.3116 -3914.18 ENERGY: 2632 2584.1427 3612.3943 5555.9202 9.5765 -90810.4629 2350.3503 0.0000 0.0000 0.0000 -76698.0789 0.0000 -76698.0789 -76698.0789 0.0000 -4224.6852 -4234.0593 329585.6008 -4224.6852 -4234.0593 LINE MINIMIZER BRACKET: DX 2.4639e-05 0.000637755 DU -0.00264938 1.14136 DUDX -108.314 31.4326 3654.21 PRESSURE: 2633 -4343.62 -78.5348 -49.0353 -78.5348 -4425.89 10.3607 -49.0353 10.3607 -3905.66 GPRESSURE: 2633 -4351.87 -79.6889 -48.7265 -80.5817 -4436.09 7.96328 -48.9506 12.3321 -3914.2 ENERGY: 2633 2584.3172 3612.4651 5555.9167 9.5771 -90810.7428 2350.3843 0.0000 0.0000 0.0000 -76698.0824 0.0000 -76698.0824 -76698.0824 0.0000 -4225.0529 -4234.0513 329585.6008 -4225.0529 -4234.0513 LINE MINIMIZER BRACKET: DX 2.18523e-05 2.78664e-06 DU -0.00358518 0.000935804 DUDX -108.314 15.6289 31.4326 PRESSURE: 2634 -4343.57 -78.5362 -49.0416 -78.5362 -4425.85 10.3521 -49.0416 10.3521 -3905.62 GPRESSURE: 2634 -4351.87 -79.6943 -48.7348 -80.5824 -4436.09 7.95972 -48.9538 12.3289 -3914.19 ENERGY: 2634 2584.2996 3612.4580 5555.9171 9.5770 -90810.7135 2350.3809 0.0000 0.0000 0.0000 -76698.0808 0.0000 -76698.0808 -76698.0808 0.0000 -4225.0145 -4234.0505 329585.6008 -4225.0145 -4234.0505 LINE MINIMIZER BRACKET: DX 2.18523e-06 2.78664e-06 DU -0.00161543 0.000935804 DUDX 3.23634 15.6289 31.4326 PRESSURE: 2635 -4343.62 -78.5348 -49.0353 -78.5348 -4425.89 10.3607 -49.0353 10.3607 -3905.66 GPRESSURE: 2635 -4351.87 -79.6889 -48.7265 -80.5817 -4436.09 7.96328 -48.9506 12.3321 -3914.2 ENERGY: 2635 2584.3172 3612.4651 5555.9167 9.5771 -90810.7428 2350.3843 0.0000 0.0000 0.0000 -76698.0825 0.0000 -76698.0825 -76698.0825 0.0000 -4225.0529 -4234.0513 329585.6008 -4225.0529 -4234.0513 LINE MINIMIZER REDUCING GRADIENT FROM 4818.5 TO 4.8185 PRESSURE: 2636 -4361.84 -78.7424 -48.3116 -78.7424 -4442.85 8.90926 -48.3116 8.90926 -3916.37 GPRESSURE: 2636 -4355.61 -79.4879 -49.1371 -80.039 -4438.35 6.11357 -49.3041 10.2605 -3912.22 ENERGY: 2636 2589.1786 3613.5632 5555.8646 9.4386 -90818.9643 2350.8955 0.0000 0.0000 0.0000 -76700.0238 0.0000 -76700.0238 -76700.0238 0.0000 -4240.3522 -4235.3948 329585.6008 -4240.3522 -4235.3948 PRESSURE: 2637 -4380.39 -78.9675 -47.6272 -78.9675 -4460.17 7.42707 -47.6272 7.42707 -3927.35 GPRESSURE: 2637 -4359.34 -79.3005 -49.5801 -79.5088 -4440.61 4.23046 -49.6889 8.15623 -3910.18 ENERGY: 2637 2594.7669 3614.8615 5555.8229 9.3164 -90827.1138 2351.4552 0.0000 0.0000 0.0000 -76700.8908 0.0000 -76700.8908 -76700.8908 0.0000 -4255.9700 -4236.7109 329585.6008 -4255.9700 -4236.7109 PRESSURE: 2638 -4418.84 -79.4174 -46.3805 -79.4174 -4495.98 4.48032 -46.3805 4.48032 -3950.55 GPRESSURE: 2638 -4367.13 -78.9151 -50.5581 -78.434 -4445.21 0.487008 -50.5402 3.96108 -3906.33 ENERGY: 2638 2608.1242 3618.0588 5555.7706 9.1212 -90843.4489 2352.7241 0.0000 0.0000 0.0000 -76699.6500 0.0000 -76699.6500 -76699.6500 0.0000 -4288.4529 -4239.5572 329585.6008 -4288.4529 -4239.5572 LINE MINIMIZER BRACKET: DX 0.000493598 0.000987196 DU -0.867056 1.24083 DUDX -2788.94 -757.6 3311.23 PRESSURE: 2639 -4387.51 -79.0608 -47.4079 -79.0608 -4466.78 6.86423 -47.4079 6.86423 -3931.58 GPRESSURE: 2639 -4360.79 -79.2378 -49.783 -79.3181 -4441.46 3.51813 -49.8683 7.36009 -3909.43 ENERGY: 2639 2597.0565 3615.4016 5555.8099 9.2748 -90830.1832 2351.6785 0.0000 0.0000 0.0000 -76700.9620 0.0000 -76700.9620 -76700.9620 0.0000 -4261.9528 -4237.2268 329585.6008 -4261.9528 -4237.2268 LINE MINIMIZER BRACKET: DX 0.000185627 0.000801569 DU -0.0711616 1.31199 DUDX -757.6 6.78902 3311.23 PRESSURE: 2640 -4386.79 -79.0509 -47.438 -79.0509 -4466.11 6.92342 -47.438 6.92342 -3931.15 GPRESSURE: 2640 -4360.64 -79.2432 -49.7711 -79.3368 -4441.37 3.59241 -49.8583 7.44289 -3909.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2596.8229 3615.3463 5555.8111 9.2788 -90829.8741 2351.6558 0.0000 0.0000 0.0000 -76700.9591 0.0000 -76700.9591 -76700.9591 0.0000 -4261.3494 -4237.1720 329585.6008 -4261.3494 -4237.1720 LINE MINIMIZER BRACKET: DX 1.85627e-05 0.000801569 DU -0.00289259 1.31199 DUDX -69.65 6.78902 3311.23 PRESSURE: 2641 -4387.43 -79.0595 -47.4104 -79.0595 -4466.71 6.8707 -47.4104 6.8707 -3931.53 GPRESSURE: 2641 -4360.78 -79.238 -49.7813 -79.3197 -4441.45 3.52613 -49.8668 7.36881 -3909.43 ENERGY: 2641 2597.0331 3615.3961 5555.8100 9.2752 -90830.1521 2351.6762 0.0000 0.0000 0.0000 -76700.9615 0.0000 -76700.9615 -76700.9615 0.0000 -4261.8921 -4237.2210 329585.6008 -4261.8921 -4237.2210 LINE MINIMIZER BRACKET: DX 1.85627e-06 0.000801569 DU -0.000433836 1.31199 DUDX -0.851231 6.78902 3311.23 LINE MINIMIZER REDUCING GRADIENT FROM 5289.35 TO 5.28935 PRESSURE: 2642 -4376.07 -78.5498 -45.9676 -78.5498 -4457.82 6.4414 -45.9676 6.4414 -3932.36 GPRESSURE: 2642 -4356.43 -78.1497 -48.7275 -78.2255 -4438.89 4.03172 -48.2281 7.70003 -3914.68 ENERGY: 2642 2595.0604 3614.3735 5555.6850 9.2214 -90829.0533 2351.7826 0.0000 0.0000 0.0000 -76702.9304 0.0000 -76702.9304 -76702.9304 0.0000 -4255.4191 -4236.6654 329585.6008 -4255.4191 -4236.6654 PRESSURE: 2643 -4364.93 -78.013 -44.5383 -78.013 -4449.3 6.00357 -44.5383 6.00357 -3933.61 GPRESSURE: 2643 -4351.95 -77.0373 -47.6693 -77.1035 -4436.34 4.52526 -46.594 8.01289 -3920.01 ENERGY: 2643 2593.7888 3613.5477 5555.5709 9.1881 -90827.8813 2351.9358 0.0000 0.0000 0.0000 -76703.8500 0.0000 -76703.8500 -76703.8500 0.0000 -4249.2796 -4236.0985 329585.6008 -4249.2796 -4236.0985 PRESSURE: 2644 -4343.91 -76.9665 -41.7321 -76.9665 -4433.56 5.17498 -41.7321 5.17498 -3937.22 GPRESSURE: 2644 -4343.2 -74.8376 -45.5801 -74.9089 -4431.43 5.55338 -43.3359 8.67772 -3930.79 ENERGY: 2644 2593.3508 3612.4867 5555.3751 9.1829 -90825.5165 2352.3860 0.0000 0.0000 0.0000 -76702.7350 0.0000 -76702.7350 -76702.7350 0.0000 -4238.2310 -4235.1411 329585.6008 -4238.2310 -4235.1411 LINE MINIMIZER BRACKET: DX 0.000453741 0.000907483 DU -0.919526 1.11493 DUDX -3135.39 -979.223 3340.39 PRESSURE: 2645 -4360.12 -77.7972 -43.8861 -77.7972 -4445.7 5.83357 -43.8861 5.83357 -3934.29 GPRESSURE: 2645 -4349.99 -76.5638 -47.1797 -76.632 -4435.26 4.76621 -45.8458 8.17747 -3922.39 ENERGY: 2645 2593.4493 3613.2445 5555.5238 9.1799 -90827.3714 2352.0190 0.0000 0.0000 0.0000 -76703.9550 0.0000 -76703.9550 -76703.9550 0.0000 -4246.7022 -4235.8802 329585.6008 -4246.7022 -4235.8802 LINE MINIMIZER BRACKET: DX 0.000201246 0.000706237 DU -0.105005 1.21993 DUDX -979.223 -22.4482 3340.39 PRESSURE: 2646 -4358.46 -77.6986 -43.6641 -77.6986 -4444.44 5.76991 -43.6641 5.76991 -3934.53 GPRESSURE: 2646 -4349.31 -76.3749 -47.0142 -76.445 -4434.88 4.84749 -45.589 8.23187 -3923.22 ENERGY: 2646 2593.3629 3613.1472 5555.5077 9.1780 -90827.1864 2352.0504 0.0000 0.0000 0.0000 -76703.9401 0.0000 -76703.9401 -76703.9401 0.0000 -4245.8101 -4235.7993 329585.6008 -4245.8101 -4235.7993 LINE MINIMIZER BRACKET: DX 0.000201246 7.06237e-05 DU -0.105005 0.0148535 DUDX -979.223 -22.4482 313.564 PRESSURE: 2647 -4359.96 -77.7907 -43.8704 -77.7907 -4445.57 5.83098 -43.8704 5.83098 -3934.31 GPRESSURE: 2647 -4349.92 -76.5486 -47.1698 -76.6165 -4435.22 4.77822 -45.8263 8.18671 -3922.48 ENERGY: 2647 2593.4399 3613.2345 5555.5222 9.1797 -90827.3548 2352.0221 0.0000 0.0000 0.0000 -76703.9564 0.0000 -76703.9564 -76703.9564 0.0000 -4246.6148 -4235.8742 329585.6008 -4246.6148 -4235.8742 LINE MINIMIZER BRACKET: DX 7.06237e-06 6.35613e-05 DU -0.00148857 0.0163421 DUDX -22.4482 11.1851 313.564 PRESSURE: 2648 -4359.98 -77.7931 -43.8717 -77.7931 -4445.58 5.83281 -43.8717 5.83281 -3934.31 GPRESSURE: 2648 -4349.93 -76.5519 -47.1706 -76.6198 -4435.23 4.77843 -45.828 8.1873 -3922.47 ENERGY: 2648 2593.4409 3613.2355 5555.5223 9.1797 -90827.3578 2352.0218 0.0000 0.0000 0.0000 -76703.9576 0.0000 -76703.9576 -76703.9576 0.0000 -4246.6250 -4235.8762 329585.6008 -4246.6250 -4235.8762 LINE MINIMIZER BRACKET: DX 6.35613e-06 7.06237e-07 DU -0.00265238 0.00116382 DUDX -22.4482 7.82818 11.1851 PRESSURE: 2649 -4359.99 -77.7939 -43.8737 -77.7939 -4445.6 5.83341 -43.8737 5.83341 -3934.31 GPRESSURE: 2649 -4349.93 -76.5534 -47.1721 -76.6213 -4435.23 4.77773 -45.8303 8.18685 -3922.46 ENERGY: 2649 2593.4417 3613.2364 5555.5225 9.1797 -90827.3594 2352.0215 0.0000 0.0000 0.0000 -76703.9576 0.0000 -76703.9576 -76703.9576 0.0000 -4246.6330 -4235.8769 329585.6008 -4246.6330 -4235.8769 LINE MINIMIZER BRACKET: DX 5.72052e-06 6.35613e-07 DU -0.00266284 1.04567e-05 DUDX -22.4482 4.80477 7.82818 LINE MINIMIZER REDUCING GRADIENT FROM 6255.45 TO 6.25545 PRESSURE: 2650 -4347.01 -78.0756 -44.7131 -78.0756 -4429.1 4.40992 -44.7131 4.40992 -3917.34 GPRESSURE: 2650 -4353.07 -76.2817 -47.4306 -77.5143 -4433.72 4.62517 -45.6916 7.65799 -3919.28 TIMING: 2650 CPU: 26.8906, 0.00955292/step Wall: 26.8906, 0.00955292/step, 0.00358234 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650 2588.3092 3611.3367 5555.3895 9.2234 -90822.1635 2351.8992 0.0000 0.0000 0.0000 -76706.0055 0.0000 -76706.0055 -76706.0055 0.0000 -4231.1509 -4235.3571 329585.6008 -4231.1509 -4235.3571 PRESSURE: 2651 -4334.43 -78.4163 -45.5216 -78.4163 -4413.08 3.02614 -45.5216 3.02614 -3900.9 GPRESSURE: 2651 -4356.19 -76.0624 -47.648 -78.4649 -4432.25 4.50896 -45.5071 7.16345 -3916.22 ENERGY: 2651 2583.8326 3609.6539 5555.2695 9.2807 -90816.9644 2351.8308 0.0000 0.0000 0.0000 -76707.0970 0.0000 -76707.0970 -76707.0970 0.0000 -4216.1349 -4234.8870 329585.6008 -4216.1349 -4234.8870 PRESSURE: 2652 -4310.71 -78.9683 -47.1905 -78.9683 -4382.51 0.184635 -47.1905 0.184635 -3869.74 GPRESSURE: 2652 -4362.63 -75.5007 -48.0889 -80.2304 -4429.49 4.20467 -45.1568 6.09827 -3910.6 ENERGY: 2652 2576.8484 3606.9387 5555.0688 9.4361 -90806.6893 2351.8585 0.0000 0.0000 0.0000 -76706.5388 0.0000 -76706.5388 -76706.5388 0.0000 -4187.6536 -4234.2415 329585.6008 -4187.6536 -4234.2415 LINE MINIMIZER BRACKET: DX 0.00041048 0.00082096 DU -1.09145 0.558139 DUDX -3928.45 -1599.63 3064.83 PRESSURE: 2653 -4325.88 -78.6362 -46.0906 -78.6362 -4402.16 2.03532 -46.0906 2.03532 -3889.76 GPRESSURE: 2653 -4358.41 -75.8924 -47.7928 -79.1107 -4431.28 4.40779 -45.3743 6.7944 -3914.23 ENERGY: 2653 2581.0830 3608.6025 5555.1931 9.3290 -90813.3634 2351.8153 0.0000 0.0000 0.0000 -76707.3406 0.0000 -76707.3406 -76707.3406 0.0000 -4205.9333 -4234.6417 329585.6008 -4205.9333 -4234.6417 LINE MINIMIZER BRACKET: DX 0.000288054 0.000532906 DU -0.243627 0.801766 DUDX -1599.63 35.8875 3064.83 PRESSURE: 2654 -4326.75 -78.6166 -46.0297 -78.6166 -4403.25 2.13478 -46.0297 2.13478 -3890.89 GPRESSURE: 2654 -4358.21 -75.9116 -47.7749 -79.0483 -4431.39 4.41937 -45.3856 6.8315 -3914.45 ENERGY: 2654 2581.3434 3608.7029 5555.2004 9.3239 -90813.7403 2351.8156 0.0000 0.0000 0.0000 -76707.3542 0.0000 -76707.3542 -76707.3542 0.0000 -4206.9628 -4234.6846 329585.6008 -4206.9628 -4234.6846 LINE MINIMIZER BRACKET: DX 0.000259249 2.88054e-05 DU -0.257232 0.0136053 DUDX -1599.63 -127.751 35.8875 PRESSURE: 2655 -4326.66 -78.619 -46.0358 -78.619 -4403.14 2.12657 -46.0358 2.12657 -3890.77 GPRESSURE: 2655 -4358.24 -75.9099 -47.7765 -79.0553 -4431.38 4.42052 -45.3838 6.83017 -3914.43 ENERGY: 2655 2581.3155 3608.6921 5555.1996 9.3244 -90813.7027 2351.8156 0.0000 0.0000 0.0000 -76707.3555 0.0000 -76707.3555 -76707.3555 0.0000 -4206.8560 -4234.6829 329585.6008 -4206.8560 -4234.6829 LINE MINIMIZER BRACKET: DX 3.06624e-06 2.57392e-05 DU -0.00125775 0.0148631 DUDX -127.751 -110.335 35.8875 PRESSURE: 2656 -4326.58 -78.6199 -46.0411 -78.6199 -4403.04 2.11779 -46.0411 2.11779 -3890.67 GPRESSURE: 2656 -4358.26 -75.9074 -47.7781 -79.06 -4431.37 4.41951 -45.3829 6.82696 -3914.41 ENERGY: 2656 2581.2921 3608.6831 5555.1990 9.3249 -90813.6700 2351.8155 0.0000 0.0000 0.0000 -76707.3554 0.0000 -76707.3554 -76707.3554 0.0000 -4206.7651 -4234.6802 329585.6008 -4206.7651 -4234.6802 LINE MINIMIZER BRACKET: DX 3.06624e-06 2.57392e-06 DU -0.00125775 0.000104012 DUDX -127.751 -110.335 -95.7128 PRESSURE: 2657 -4326.66 -78.619 -46.0358 -78.619 -4403.14 2.12657 -46.0358 2.12657 -3890.77 GPRESSURE: 2657 -4358.24 -75.9099 -47.7765 -79.0553 -4431.38 4.42054 -45.3838 6.83017 -3914.43 ENERGY: 2657 2581.3155 3608.6921 5555.1996 9.3244 -90813.7027 2351.8156 0.0000 0.0000 0.0000 -76707.3555 0.0000 -76707.3555 -76707.3555 0.0000 -4206.8560 -4234.6829 329585.6008 -4206.8560 -4234.6829 LINE MINIMIZER REDUCING GRADIENT FROM 5132.97 TO 5.13297 PRESSURE: 2658 -4335.11 -77.7955 -47.3944 -77.7955 -4413.62 3.86184 -47.3944 3.86184 -3898.41 GPRESSURE: 2658 -4357.81 -74.8335 -49.2457 -78.8282 -4432.75 5.69143 -46.5966 7.46221 -3913.3 ENERGY: 2658 2583.2378 3608.5992 5555.1070 9.3741 -90817.7628 2352.1783 0.0000 0.0000 0.0000 -76709.2665 0.0000 -76709.2665 -76709.2665 0.0000 -4215.7139 -4234.6185 329585.6008 -4215.7139 -4234.6185 PRESSURE: 2659 -4343.87 -76.9841 -48.7419 -76.9841 -4424.47 5.59913 -48.7419 5.59913 -3906.33 GPRESSURE: 2659 -4357.36 -73.772 -50.7047 -78.609 -4434.14 6.96297 -47.7954 8.09059 -3912.11 ENERGY: 2659 2585.7380 3608.6933 5555.0247 9.4313 -90821.7660 2352.5836 0.0000 0.0000 0.0000 -76710.2952 0.0000 -76710.2952 -76710.2952 0.0000 -4224.8918 -4234.5372 329585.6008 -4224.8918 -4234.5372 PRESSURE: 2660 -4362.68 -75.3642 -51.5231 -75.3642 -4447.33 9.02913 -51.5231 9.02913 -3923.62 GPRESSURE: 2660 -4356.72 -71.6555 -53.7042 -78.1769 -4437.05 9.45712 -50.2693 9.29067 -3910.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2592.4745 3609.4420 5554.8922 9.5681 -90829.8882 2353.5236 0.0000 0.0000 0.0000 -76709.9878 0.0000 -76709.9878 -76709.9878 0.0000 -4244.5434 -4234.6526 329585.6008 -4244.5434 -4234.6526 LINE MINIMIZER BRACKET: DX 0.0004492 0.0008984 DU -1.02864 0.307403 DUDX -3291.52 -1447.84 2246.57 PRESSURE: 2661 -4351.26 -76.2986 -49.848 -76.2986 -4433.47 6.97664 -49.848 6.97664 -3913.14 GPRESSURE: 2661 -4357.05 -72.8831 -51.9016 -78.4044 -4435.24 7.96314 -48.7777 8.56581 -3911.31 ENERGY: 2661 2588.1835 3608.9061 5554.9659 9.4830 -90825.0266 2352.9428 0.0000 0.0000 0.0000 -76710.5452 0.0000 -76710.5452 -76710.5452 0.0000 -4232.6249 -4234.5307 329585.6008 -4232.6249 -4234.5307 LINE MINIMIZER BRACKET: DX 0.000363333 0.000535066 DU -0.250082 0.557485 DUDX -1447.84 45.1784 2246.57 PRESSURE: 2662 -4350.5 -76.3736 -49.7357 -76.3736 -4432.53 6.83757 -49.7357 6.83757 -3912.41 GPRESSURE: 2662 -4357.06 -72.9775 -51.7794 -78.4318 -4435.09 7.86146 -48.6787 8.51823 -3911.35 ENERGY: 2662 2587.9219 3608.8793 5554.9715 9.4776 -90824.6776 2352.9056 0.0000 0.0000 0.0000 -76710.5217 0.0000 -76710.5217 -76710.5217 0.0000 -4231.8134 -4234.5029 329585.6008 -4231.8134 -4234.5029 LINE MINIMIZER BRACKET: DX 3.63333e-05 0.000535066 DU -0.0235243 0.557485 DUDX -104.131 45.1784 2246.57 PRESSURE: 2663 -4351.19 -76.3041 -49.8392 -76.3041 -4433.38 6.96142 -49.8392 6.96142 -3913.07 GPRESSURE: 2663 -4357.05 -72.8905 -51.8919 -78.4051 -4435.23 7.9516 -48.7704 8.5598 -3911.31 ENERGY: 2663 2588.1572 3608.9033 5554.9665 9.4825 -90824.9926 2352.9391 0.0000 0.0000 0.0000 -76710.5441 0.0000 -76710.5441 -76710.5441 0.0000 -4232.5448 -4234.5290 329585.6008 -4232.5448 -4234.5290 LINE MINIMIZER BRACKET: DX 3.63333e-06 0.000535066 DU -0.00112308 0.557485 DUDX 30.2405 45.1784 2246.57 PRESSURE: 2664 -4351.26 -76.2986 -49.848 -76.2986 -4433.47 6.97664 -49.848 6.97664 -3913.14 GPRESSURE: 2664 -4357.05 -72.8831 -51.9016 -78.4044 -4435.24 7.96315 -48.7777 8.5658 -3911.31 ENERGY: 2664 2588.1835 3608.9061 5554.9659 9.4830 -90825.0266 2352.9428 0.0000 0.0000 0.0000 -76710.5452 0.0000 -76710.5452 -76710.5452 0.0000 -4232.6249 -4234.5307 329585.6008 -4232.6249 -4234.5307 LINE MINIMIZER REDUCING GRADIENT FROM 5107.36 TO 5.10736 PRESSURE: 2665 -4363.97 -77.5607 -51.2939 -77.5607 -4446.94 6.66506 -51.2939 6.66506 -3928.44 GPRESSURE: 2665 -4356.22 -74.4582 -52.4361 -79.6962 -4436.55 7.98756 -50.0169 8.3947 -3915.45 ENERGY: 2665 2591.5486 3609.6251 5554.9030 9.4921 -90830.9488 2352.9737 0.0000 0.0000 0.0000 -76712.4062 0.0000 -76712.4062 -76712.4062 0.0000 -4246.4476 -4236.0726 329585.6008 -4246.4476 -4236.0726 PRESSURE: 2666 -4377.13 -78.7718 -52.7304 -78.7718 -4460.71 6.35378 -52.7304 6.35378 -3944.06 GPRESSURE: 2666 -4355.53 -75.9836 -52.9452 -80.936 -4437.83 8.0104 -51.2372 8.21938 -3919.61 ENERGY: 2666 2595.4047 3610.5059 5554.8520 9.5176 -90836.8645 2353.0418 0.0000 0.0000 0.0000 -76713.5425 0.0000 -76713.5425 -76713.5425 0.0000 -4260.6312 -4237.6573 329585.6008 -4260.6312 -4237.6573 PRESSURE: 2667 -4404.42 -81.266 -55.6083 -81.266 -4489.34 5.78898 -55.6083 5.78898 -3976.4 GPRESSURE: 2667 -4354.14 -79.1131 -53.9256 -83.4782 -4440.51 8.11366 -53.635 7.91429 -3928.12 ENERGY: 2667 2604.5904 3612.7530 5554.7862 9.6179 -90848.6529 2353.2903 0.0000 0.0000 0.0000 -76713.6152 0.0000 -76713.6152 -76713.6152 0.0000 -4290.0534 -4240.9255 329585.6008 -4290.0534 -4240.9255 PRESSURE: 2668 -4463.7 -86.3798 -61.6706 -86.3798 -4551.09 4.68128 -61.6706 4.68128 -4045.41 GPRESSURE: 2668 -4352.2 -85.5256 -55.9663 -88.6893 -4446.42 8.31887 -58.5263 7.27642 -3945.82 ENERGY: 2668 2628.8657 3619.1899 5554.7985 10.0171 -90872.3048 2354.2462 0.0000 0.0000 0.0000 -76705.1873 0.0000 -76705.1873 -76705.1873 0.0000 -4353.3990 -4248.1482 329585.6008 -4353.3990 -4248.1482 LINE MINIMIZER BRACKET: DX 0.000861155 0.00172231 DU -0.0727614 8.4279 DUDX -1763.01 1586.7 8307.68 PRESSURE: 2669 -4391.28 -80.1101 -54.2344 -80.1101 -4475.59 6.03376 -54.2344 6.03376 -3960.86 GPRESSURE: 2669 -4354.78 -77.6536 -53.4609 -82.2997 -4439.24 8.04247 -52.4978 8.03553 -3924.04 ENERGY: 2669 2599.9847 3611.6055 5554.8114 9.5621 -90843.0612 2353.1535 0.0000 0.0000 0.0000 -76713.9440 0.0000 -76713.9440 -76713.9440 0.0000 -4275.9077 -4239.3538 329585.6008 -4275.9077 -4239.3538 LINE MINIMIZER BRACKET: DX 0.000452347 0.000408808 DU -0.401503 0.328742 DUDX -1763.01 -4.1129 1586.7 LINE MINIMIZER REDUCING GRADIENT FROM 5707.3 TO 5.7073 PRESSURE: 2670 -4374.61 -76.3261 -54.1212 -76.3261 -4451.48 6.02479 -54.1212 6.02479 -3938.72 GPRESSURE: 2670 -4355.63 -74.2036 -52.9005 -77.779 -4433.27 9.43525 -52.9461 9.31563 -3923.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2594.6383 3610.1994 5554.6210 9.5635 -90838.4199 2352.8607 0.0000 0.0000 0.0000 -76716.5370 0.0000 -76716.5370 -76716.5370 0.0000 -4254.9397 -4237.5676 329585.6008 -4254.9397 -4237.5676 PRESSURE: 2671 -4359.68 -72.568 -54.0081 -72.568 -4429.07 6.04864 -54.0081 6.04864 -3918.27 GPRESSURE: 2671 -4356.81 -70.7763 -52.2971 -73.2911 -4427.54 10.8569 -53.3582 10.6187 -3923.86 ENERGY: 2671 2592.3048 3609.6217 5554.4703 9.6052 -90833.7424 2352.7241 0.0000 0.0000 0.0000 -76715.0164 0.0000 -76715.0164 -76715.0164 0.0000 -4235.6721 -4236.0708 329585.6008 -4235.6721 -4236.0708 LINE MINIMIZER BRACKET: DX 0.000803468 0.000803468 DU -2.59303 1.52059 DUDX -5707.3 -625.792 4455.88 PRESSURE: 2672 -4372.64 -75.8541 -54.1141 -75.8541 -4448.59 6.01799 -54.1141 6.01799 -3936.11 GPRESSURE: 2672 -4355.74 -73.7733 -52.8355 -77.2168 -4432.52 9.603 -53.0054 9.46478 -3923.81 ENERGY: 2672 2594.1845 3610.0825 5554.6001 9.5665 -90837.8346 2352.8352 0.0000 0.0000 0.0000 -76716.5658 0.0000 -76716.5658 -76716.5658 0.0000 -4252.4460 -4237.3589 329585.6008 -4252.4460 -4237.3589 LINE MINIMIZER BRACKET: DX 9.98293e-05 0.000703639 DU -0.0287518 1.54934 DUDX -625.792 5.43983 4455.88 LINE MINIMIZER REDUCING GRADIENT FROM 4940.85 TO 4.94085 PRESSURE: 2673 -4356.58 -77.1406 -54.5604 -77.1406 -4435.86 7.35076 -54.5604 7.35076 -3919.88 GPRESSURE: 2673 -4356.81 -75.6816 -54.2481 -78.5854 -4436.52 10.0275 -54.2598 9.59831 -3922.84 ENERGY: 2673 2588.2978 3608.9774 5554.5090 9.5189 -90832.3272 2352.7453 0.0000 0.0000 0.0000 -76718.2787 0.0000 -76718.2787 -76718.2787 0.0000 -4237.4394 -4238.7238 329585.6008 -4237.4394 -4238.7238 PRESSURE: 2674 -4340.92 -78.361 -55.0742 -78.361 -4423.49 8.74066 -55.0742 8.74066 -3904.01 GPRESSURE: 2674 -4357.96 -77.5281 -55.712 -79.8913 -4440.56 10.5008 -55.5725 9.78763 -3921.93 ENERGY: 2674 2582.9589 3608.0416 5554.4253 9.4800 -90826.8264 2352.6904 0.0000 0.0000 0.0000 -76719.2304 0.0000 -76719.2304 -76719.2304 0.0000 -4222.8069 -4240.1498 329585.6008 -4222.8069 -4240.1498 PRESSURE: 2675 -4310.63 -80.9593 -55.9316 -80.9593 -4399.68 11.4726 -55.9316 11.4726 -3873.39 GPRESSURE: 2675 -4360.36 -81.4017 -58.4369 -82.6672 -4448.59 11.3798 -57.9924 10.0953 -3920.34 ENERGY: 2675 2573.9237 3606.6773 5554.2799 9.4279 -90815.7648 2352.6864 0.0000 0.0000 0.0000 -76718.7696 0.0000 -76718.7696 -76718.7696 0.0000 -4194.5691 -4243.0983 329585.6008 -4194.5691 -4243.0983 LINE MINIMIZER BRACKET: DX 0.000423813 0.000847626 DU -0.951658 0.4608 DUDX -3125.73 -1310.79 2318.62 PRESSURE: 2676 -4330.1 -79.287 -55.3748 -79.287 -4414.96 9.70756 -55.3748 9.70756 -3893.06 GPRESSURE: 2676 -4358.84 -78.8999 -56.6796 -80.8814 -4443.43 10.8163 -56.4276 9.89935 -3921.38 ENERGY: 2676 2579.5155 3607.4821 5554.3705 9.4576 -90822.9572 2352.6728 0.0000 0.0000 0.0000 -76719.4587 0.0000 -76719.4587 -76719.4587 0.0000 -4212.7070 -4241.2129 329585.6008 -4212.7070 -4241.2129 LINE MINIMIZER BRACKET: DX 0.00029957 0.000548057 DU -0.228333 0.689133 DUDX -1310.79 -27.9552 2318.62 PRESSURE: 2677 -4328.13 -79.455 -55.4247 -79.455 -4413.38 9.87541 -55.4247 9.87541 -3891.05 GPRESSURE: 2677 -4358.99 -79.1523 -56.8508 -81.0594 -4443.91 10.8651 -56.5791 9.91155 -3921.25 ENERGY: 2677 2578.9151 3607.3889 5554.3609 9.4540 -90822.2255 2352.6715 0.0000 0.0000 0.0000 -76719.4351 0.0000 -76719.4351 -76719.4351 0.0000 -4210.8511 -4241.3827 329585.6008 -4210.8511 -4241.3827 LINE MINIMIZER BRACKET: DX 0.00029957 5.48057e-05 DU -0.228333 0.0236113 DUDX -1310.79 -27.9552 206.779 PRESSURE: 2678 -4329.91 -79.3047 -55.3752 -79.3047 -4414.81 9.72273 -55.3752 9.72273 -3892.86 GPRESSURE: 2678 -4358.86 -78.9259 -56.6923 -80.9003 -4443.48 10.8193 -56.4382 9.89893 -3921.36 ENERGY: 2678 2579.4550 3607.4726 5554.3695 9.4572 -90822.8860 2352.6726 0.0000 0.0000 0.0000 -76719.4589 0.0000 -76719.4589 -76719.4589 0.0000 -4212.5235 -4241.2322 329585.6008 -4212.5235 -4241.2322 LINE MINIMIZER BRACKET: DX 5.48057e-06 4.93251e-05 DU -0.000148929 0.0237602 DUDX -27.9552 -4.48075 206.779 LINE MINIMIZER REDUCING GRADIENT FROM 4950.77 TO 4.95077 PRESSURE: 2679 -4335.69 -77.063 -54.9722 -77.063 -4418.83 9.11123 -54.9722 9.11123 -3901.47 GPRESSURE: 2679 -4358.04 -77.9249 -56.7753 -79.5835 -4440.82 9.18446 -56.6772 8.10608 -3922.92 ENERGY: 2679 2581.0220 3608.3970 5554.2904 9.3879 -90826.5927 2352.3991 0.0000 0.0000 0.0000 -76721.0963 0.0000 -76721.0963 -76721.0963 0.0000 -4218.6657 -4240.5923 329585.6008 -4218.6657 -4240.5923 PRESSURE: 2680 -4342.03 -74.7929 -54.5947 -74.7929 -4423.3 8.4851 -54.5947 8.4851 -3910.53 GPRESSURE: 2680 -4357.47 -76.8984 -56.8801 -78.241 -4438.29 7.53553 -56.934 6.30221 -3924.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2583.0807 3609.4766 5554.2210 9.3342 -90830.4052 2352.1607 0.0000 0.0000 0.0000 -76722.1320 0.0000 -76722.1320 -76722.1320 0.0000 -4225.2865 -4240.1205 329585.6008 -4225.2865 -4240.1205 PRESSURE: 2681 -4355.62 -70.3841 -53.8732 -70.3841 -4433.16 7.1891 -53.8732 7.1891 -3929.61 GPRESSURE: 2681 -4356.33 -74.9862 -57.0956 -75.7048 -4433.21 4.20475 -57.4668 2.65332 -3928.02 ENERGY: 2681 2588.6739 3612.1016 5554.1117 9.2733 -90837.9218 2351.7905 0.0000 0.0000 0.0000 -76721.9708 0.0000 -76721.9708 -76721.9708 0.0000 -4239.4631 -4239.1886 329585.6008 -4239.4631 -4239.1886 LINE MINIMIZER BRACKET: DX 0.000412733 0.000825466 DU -1.03563 0.161216 DUDX -3238.6 -1525.9 1902.95 PRESSURE: 2682 -4347.85 -72.8336 -54.2467 -72.8336 -4427.5 7.91578 -54.2467 7.91578 -3918.82 GPRESSURE: 2682 -4356.91 -76.0443 -56.9499 -77.1102 -4436.02 6.06272 -57.1474 4.68834 -3926.11 ENERGY: 2682 2585.3172 3610.5635 5554.1677 9.2995 -90833.7323 2351.9790 0.0000 0.0000 0.0000 -76722.4054 0.0000 -76722.4054 -76722.4054 0.0000 -4231.3905 -4239.6798 329585.6008 -4231.3905 -4239.6798 LINE MINIMIZER BRACKET: DX 0.000365901 0.000459565 DU -0.273462 0.434679 DUDX -1525.9 -6.50651 1902.95 PRESSURE: 2683 -4348.58 -72.6 -54.2096 -72.6 -4428.02 7.85444 -54.2096 7.85444 -3919.86 GPRESSURE: 2683 -4356.83 -75.9481 -56.9664 -76.9825 -4435.72 5.88862 -57.1805 4.49638 -3926.27 ENERGY: 2683 2585.6254 3610.7086 5554.1616 9.2960 -90834.1319 2351.9582 0.0000 0.0000 0.0000 -76722.3821 0.0000 -76722.3821 -76722.3821 0.0000 -4232.1552 -4239.6044 329585.6008 -4232.1552 -4239.6044 LINE MINIMIZER BRACKET: DX 0.000365901 4.59565e-05 DU -0.273462 0.0233347 DUDX -1525.9 -6.50651 184.389 PRESSURE: 2684 -4347.92 -72.8127 -54.2414 -72.8127 -4427.55 7.90939 -54.2414 7.90939 -3918.93 GPRESSURE: 2684 -4356.9 -76.0369 -56.95 -77.0994 -4435.99 6.04483 -57.1496 4.66911 -3926.13 ENERGY: 2684 2585.3477 3610.5779 5554.1671 9.2992 -90833.7739 2351.9769 0.0000 0.0000 0.0000 -76722.4051 0.0000 -76722.4051 -76722.4051 0.0000 -4231.4687 -4239.6739 329585.6008 -4231.4687 -4239.6739 LINE MINIMIZER BRACKET: DX 0.000365901 4.59565e-06 DU -0.273462 0.000343611 DUDX -1525.9 -6.50651 12.5948 PRESSURE: 2685 -4347.86 -72.8317 -54.2463 -72.8317 -4427.51 7.91598 -54.2463 7.91598 -3918.83 GPRESSURE: 2685 -4356.91 -76.0437 -56.95 -77.1091 -4436.02 6.06188 -57.1477 4.68705 -3926.11 ENERGY: 2685 2585.3202 3610.5649 5554.1677 9.2995 -90833.7373 2351.9788 0.0000 0.0000 0.0000 -76722.4062 0.0000 -76722.4062 -76722.4062 0.0000 -4231.3993 -4239.6801 329585.6008 -4231.3993 -4239.6801 LINE MINIMIZER BRACKET: DX 4.59565e-07 4.13609e-06 DU -0.000789115 0.00113273 DUDX -6.50651 -4.59118 12.5948 LINE MINIMIZER REDUCING GRADIENT FROM 5008.2 TO 5.0082 PRESSURE: 2686 -4363.91 -71.7725 -53.3378 -71.7725 -4441.9 7.84057 -53.3378 7.84057 -3927.08 GPRESSURE: 2686 -4360.23 -74.9282 -55.5591 -75.722 -4436.74 6.4876 -55.5925 5.24713 -3923.14 ENERGY: 2686 2589.7855 3611.8367 5554.0550 9.2923 -90840.8187 2351.7773 0.0000 0.0000 0.0000 -76724.0719 0.0000 -76724.0719 -76724.0719 0.0000 -4244.2983 -4240.0379 329585.6008 -4244.2983 -4240.0379 PRESSURE: 2687 -4380.26 -70.6884 -52.3921 -70.6884 -4456.66 7.72102 -52.3921 7.72102 -3935.72 GPRESSURE: 2687 -4363.53 -73.795 -54.1244 -74.3138 -4437.52 6.8594 -53.9944 5.76096 -3920.27 ENERGY: 2687 2594.7801 3613.2502 5553.9494 9.2945 -90847.8990 2351.6121 0.0000 0.0000 0.0000 -76725.0127 0.0000 -76725.0127 -76725.0127 0.0000 -4257.5479 -4240.4363 329585.6008 -4257.5479 -4240.4363 PRESSURE: 2688 -4414.06 -68.5623 -50.4734 -68.5623 -4487.16 7.51038 -50.4734 7.51038 -3953.99 GPRESSURE: 2688 -4370.32 -71.5808 -51.2058 -71.5492 -4439.11 7.63406 -50.7564 6.81602 -3914.58 ENERGY: 2688 2606.3590 3616.5021 5553.7591 9.3271 -90862.0329 2351.3920 0.0000 0.0000 0.0000 -76724.6935 0.0000 -76724.6935 -76724.6935 0.0000 -4285.0714 -4241.3392 329585.6008 -4285.0714 -4241.3392 LINE MINIMIZER BRACKET: DX 0.000402355 0.000804709 DU -0.940734 0.319122 DUDX -3219.65 -1429.95 2154.23 PRESSURE: 2689 -4393.24 -69.8662 -51.6451 -69.8662 -4468.42 7.64604 -51.6451 7.64604 -3942.66 GPRESSURE: 2689 -4366.09 -72.9368 -52.993 -73.2429 -4438.11 7.16879 -52.731 6.18386 -3917.97 ENERGY: 2689 2599.0600 3614.4557 5553.8716 9.3028 -90853.3922 2351.5083 0.0000 0.0000 0.0000 -76725.1938 0.0000 -76725.1938 -76725.1938 0.0000 -4268.1080 -4240.7209 329585.6008 -4268.1080 -4240.7209 LINE MINIMIZER BRACKET: DX 0.000314996 0.000489713 DU -0.181124 0.500246 DUDX -1429.95 -27.6823 2154.23 PRESSURE: 2690 -4395.31 -69.7273 -51.5308 -69.7273 -4470.27 7.62073 -51.5308 7.62073 -3943.76 GPRESSURE: 2690 -4366.52 -72.7928 -52.8194 -73.0653 -4438.2 7.20402 -52.5378 6.23564 -3917.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2599.7545 3614.6509 5553.8599 9.3046 -90854.2569 2351.4942 0.0000 0.0000 0.0000 -76725.1927 0.0000 -76725.1927 -76725.1927 0.0000 -4269.7817 -4240.7812 329585.6008 -4269.7817 -4240.7812 LINE MINIMIZER BRACKET: DX 0.000314996 4.89713e-05 DU -0.181124 0.00108149 DUDX -1429.95 -27.6823 190.312 PRESSURE: 2691 -4393.82 -69.8228 -51.6099 -69.8228 -4468.93 7.64296 -51.6099 7.64296 -3942.96 GPRESSURE: 2691 -4366.2 -72.892 -52.9422 -73.1891 -4438.13 7.18217 -52.6736 6.202 -3917.87 ENERGY: 2691 2599.2523 3614.5098 5553.8684 9.3033 -90853.6295 2351.5044 0.0000 0.0000 0.0000 -76725.1914 0.0000 -76725.1914 -76725.1914 0.0000 -4268.5692 -4240.7339 329585.6008 -4268.5692 -4240.7339 LINE MINIMIZER BRACKET: DX 0.000314996 1.362e-05 DU -0.181124 0.00243895 DUDX -1429.95 -27.6823 32.9088 PRESSURE: 2692 -4393.3 -69.8608 -51.6418 -69.8608 -4468.47 7.64645 -51.6418 7.64645 -3942.69 GPRESSURE: 2692 -4366.1 -72.9312 -52.988 -73.2365 -4438.11 7.17081 -52.7255 6.1863 -3917.96 ENERGY: 2692 2599.0792 3614.4611 5553.8713 9.3029 -90853.4157 2351.5079 0.0000 0.0000 0.0000 -76725.1933 0.0000 -76725.1933 -76725.1933 0.0000 -4268.1539 -4240.7222 329585.6008 -4268.1539 -4240.7222 LINE MINIMIZER BRACKET: DX 0.000314996 1.362e-06 DU -0.181124 0.000460131 DUDX -1429.95 -27.6823 -21.6248 PRESSURE: 2693 -4393.24 -69.8662 -51.6451 -69.8662 -4468.42 7.64604 -51.6451 7.64604 -3942.66 GPRESSURE: 2693 -4366.09 -72.9368 -52.993 -73.2429 -4438.11 7.16878 -52.731 6.18386 -3917.97 ENERGY: 2693 2599.0600 3614.4557 5553.8716 9.3028 -90853.3922 2351.5083 0.0000 0.0000 0.0000 -76725.1938 0.0000 -76725.1938 -76725.1938 0.0000 -4268.1080 -4240.7209 329585.6008 -4268.1080 -4240.7209 LINE MINIMIZER REDUCING GRADIENT FROM 5268.44 TO 5.26844 PRESSURE: 2694 -4388.65 -71.6172 -51.8588 -71.6172 -4463.32 9.60107 -51.8588 9.60107 -3943.86 GPRESSURE: 2694 -4368.23 -73.6957 -53.2464 -73.4755 -4438.89 8.90125 -52.8013 8.47354 -3923.7 ENERGY: 2694 2596.9929 3613.8412 5553.7917 9.3361 -90852.0972 2351.2661 0.0000 0.0000 0.0000 -76726.8691 0.0000 -76726.8691 -76726.8691 0.0000 -4265.2792 -4243.6068 329585.6008 -4265.2792 -4243.6068 PRESSURE: 2695 -4384.45 -73.4219 -52.1454 -73.4219 -4458.49 11.5249 -52.1454 11.5249 -3945.43 GPRESSURE: 2695 -4370.44 -74.5201 -53.5646 -73.7714 -4439.62 10.6004 -52.9338 10.7351 -3929.49 ENERGY: 2695 2595.4027 3613.3772 5553.7241 9.3858 -90850.7917 2351.0640 0.0000 0.0000 0.0000 -76727.8379 0.0000 -76727.8379 -76727.8379 0.0000 -4262.7918 -4246.5168 329585.6008 -4262.7918 -4246.5168 PRESSURE: 2696 -4377.08 -77.1051 -52.7107 -77.1051 -4450.11 15.3676 -52.7107 15.3676 -3949.77 GPRESSURE: 2696 -4374.95 -76.273 -54.1613 -74.4654 -4441.4 13.9921 -53.1582 15.2451 -3941.32 ENERGY: 2696 2593.6538 3612.9009 5553.6249 9.5347 -90848.2755 2350.7811 0.0000 0.0000 0.0000 -76727.7800 0.0000 -76727.7800 -76727.7800 0.0000 -4258.9871 -4252.5568 329585.6008 -4258.9871 -4252.5568 LINE MINIMIZER BRACKET: DX 0.000386227 0.000772454 DU -0.968731 0.0578276 DUDX -3480.93 -1692.68 1886.72 PRESSURE: 2697 -4380.72 -75.2376 -52.3851 -75.2376 -4454.32 13.3818 -52.3851 13.3818 -3947.35 GPRESSURE: 2697 -4372.55 -75.4048 -53.8284 -74.1525 -4440.47 12.242 -53.0147 12.9118 -3935.15 ENERGY: 2697 2594.3271 3613.0739 5553.6708 9.4488 -90849.5899 2350.9082 0.0000 0.0000 0.0000 -76728.1611 0.0000 -76728.1611 -76728.1611 0.0000 -4260.7974 -4249.3924 329585.6008 -4260.7974 -4249.3924 LINE MINIMIZER BRACKET: DX 0.000369869 0.000402585 DU -0.32319 0.381018 DUDX -1692.68 20.5831 1886.72 PRESSURE: 2698 -4381.08 -75.0538 -52.3495 -75.0538 -4454.72 13.1885 -52.3495 13.1885 -3947.15 GPRESSURE: 2698 -4372.34 -75.3143 -53.7911 -74.1118 -4440.39 12.0702 -52.9951 12.686 -3934.58 ENERGY: 2698 2594.4150 3613.0980 5553.6756 9.4418 -90849.7119 2350.9221 0.0000 0.0000 0.0000 -76728.1593 0.0000 -76728.1593 -76728.1593 0.0000 -4260.9844 -4249.1058 329585.6008 -4260.9844 -4249.1058 LINE MINIMIZER BRACKET: DX 3.69869e-05 0.000402585 DU -0.00174314 0.381018 DUDX -150.743 20.5831 1886.72 PRESSURE: 2699 -4380.77 -75.2087 -52.3719 -75.2087 -4454.39 13.3431 -52.3719 13.3431 -3947.33 GPRESSURE: 2699 -4372.52 -75.3904 -53.8148 -74.1456 -4440.47 12.2062 -53.0041 12.8681 -3935.07 ENERGY: 2699 2594.3402 3613.0775 5553.6715 9.4477 -90849.6115 2350.9103 0.0000 0.0000 0.0000 -76728.1642 0.0000 -76728.1642 -76728.1642 0.0000 -4260.8292 -4249.3525 329585.6008 -4260.8292 -4249.3525 LINE MINIMIZER BRACKET: DX 3.13652e-05 5.62167e-06 DU -0.00491822 0.00317508 DUDX -150.743 -5.47924 20.5831 PRESSURE: 2700 -4380.77 -75.2107 -52.3735 -75.2107 -4454.38 13.345 -52.3735 13.345 -3947.33 GPRESSURE: 2700 -4372.53 -75.3909 -53.8165 -74.1454 -4440.47 12.2078 -53.0054 12.8705 -3935.08 TIMING: 2700 CPU: 27.378, 0.00974806/step Wall: 27.378, 0.00974806/step, 0.00352013 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 2594.3389 3613.0771 5553.6714 9.4478 -90849.6121 2350.9101 0.0000 0.0000 0.0000 -76728.1667 0.0000 -76728.1667 -76728.1667 0.0000 -4260.8292 -4249.3598 329585.6008 -4260.8292 -4249.3598 LINE MINIMIZER BRACKET: DX 5.62167e-07 5.0595e-06 DU -0.00242729 0.00560237 DUDX -5.47924 -2.86911 20.5831 LINE MINIMIZER REDUCING GRADIENT FROM 4893.2 TO 4.8932 PRESSURE: 2701 -4366.09 -74.8807 -53.8371 -74.8807 -4439.4 10.8631 -53.8371 10.8631 -3928.24 GPRESSURE: 2701 -4371.05 -74.8005 -55.8225 -73.2797 -4440.79 9.25766 -55.1348 10.1551 -3929.79 ENERGY: 2701 2589.1675 3611.2397 5553.6132 9.4410 -90843.5977 2350.3983 0.0000 0.0000 0.0000 -76729.7379 0.0000 -76729.7379 -76729.7379 0.0000 -4244.5784 -4247.2104 329585.6008 -4244.5784 -4247.2104 PRESSURE: 2702 -4351.72 -74.5969 -55.2344 -74.5969 -4424.73 8.4045 -55.2344 8.4045 -3909.58 GPRESSURE: 2702 -4369.57 -74.2594 -57.7595 -72.4661 -4441.13 6.32402 -57.1963 7.46429 -3924.64 ENERGY: 2702 2584.4933 3609.5473 5553.5625 9.4435 -90837.5974 2349.9234 0.0000 0.0000 0.0000 -76730.6275 0.0000 -76730.6275 -76730.6275 0.0000 -4228.6755 -4245.1113 329585.6008 -4228.6755 -4245.1113 PRESSURE: 2703 -4324.07 -74.0651 -58.093 -74.0651 -4396.5 3.4558 -58.093 3.4558 -3873.25 GPRESSURE: 2703 -4366.8 -73.2456 -61.6748 -70.8922 -4442 0.41921 -61.3599 2.04579 -3914.46 ENERGY: 2703 2576.6362 3606.5973 5553.4840 9.4765 -90825.6634 2349.0849 0.0000 0.0000 0.0000 -76730.3845 0.0000 -76730.3845 -76730.3845 0.0000 -4197.9401 -4241.0861 329585.6008 -4197.9401 -4241.0861 LINE MINIMIZER BRACKET: DX 0.000392995 0.000785989 DU -0.889573 0.242987 DUDX -3142.95 -1392.07 2111.19 PRESSURE: 2704 -4340.22 -74.4029 -56.4192 -74.4029 -4413.07 6.38114 -56.4192 6.38114 -3894.53 GPRESSURE: 2704 -4368.4 -73.8623 -59.3807 -71.8421 -4441.52 3.91286 -58.9185 5.24976 -3920.43 ENERGY: 2704 2581.0383 3608.2702 5553.5267 9.4525 -90832.7136 2349.5623 0.0000 0.0000 0.0000 -76730.8636 0.0000 -76730.8636 -76730.8636 0.0000 -4215.9393 -4243.4482 329585.6008 -4215.9393 -4243.4482 LINE MINIMIZER BRACKET: DX 0.000321579 0.00046441 DU -0.236138 0.479125 DUDX -1392.07 41.1073 2111.19 PRESSURE: 2705 -4341.35 -74.4354 -56.2929 -74.4354 -4414.25 6.58249 -56.2929 6.58249 -3896 GPRESSURE: 2705 -4368.5 -73.9148 -59.2109 -71.9172 -4441.5 4.15285 -58.7386 5.47068 -3920.82 ENERGY: 2705 2581.3688 3608.3935 5553.5301 9.4513 -90833.1983 2349.5973 0.0000 0.0000 0.0000 -76730.8573 0.0000 -76730.8573 -76730.8573 0.0000 -4217.1986 -4243.6086 329585.6008 -4217.1986 -4243.6086 LINE MINIMIZER BRACKET: DX 3.21579e-05 0.00046441 DU -0.00636319 0.479125 DUDX -102.251 41.1073 2111.19 PRESSURE: 2706 -4340.33 -74.4062 -56.411 -74.4062 -4413.19 6.40211 -56.411 6.40211 -3894.68 GPRESSURE: 2706 -4368.41 -73.8674 -59.3682 -71.8499 -4441.52 3.9376 -58.9052 5.27269 -3920.47 ENERGY: 2706 2581.0712 3608.2825 5553.5271 9.4524 -90832.7637 2349.5658 0.0000 0.0000 0.0000 -76730.8649 0.0000 -76730.8649 -76730.8649 0.0000 -4216.0670 -4243.4661 329585.6008 -4216.0670 -4243.4661 LINE MINIMIZER BRACKET: DX 2.89421e-05 3.21579e-06 DU -0.00758805 0.00122485 DUDX -102.251 26.7791 41.1073 PRESSURE: 2707 -4340.44 -74.4086 -56.3944 -74.4086 -4413.3 6.42384 -56.3944 6.42384 -3894.81 GPRESSURE: 2707 -4368.42 -73.8715 -59.3479 -71.8562 -4441.52 3.96264 -58.884 5.29579 -3920.51 ENERGY: 2707 2581.1008 3608.2936 5553.5274 9.4523 -90832.8085 2349.5689 0.0000 0.0000 0.0000 -76730.8656 0.0000 -76730.8656 -76730.8656 0.0000 -4216.1816 -4243.4817 329585.6008 -4216.1816 -4243.4817 LINE MINIMIZER BRACKET: DX 2.60479e-05 2.89421e-06 DU -0.00827788 0.000689833 DUDX -102.251 13.8845 26.7791 PRESSURE: 2708 -4340.53 -74.4112 -56.3858 -74.4112 -4413.39 6.43999 -56.3858 6.43999 -3894.93 GPRESSURE: 2708 -4368.43 -73.8757 -59.3358 -71.8625 -4441.52 3.98176 -58.8713 5.31354 -3920.54 ENERGY: 2708 2581.1275 3608.3035 5553.5276 9.4522 -90832.8477 2349.5717 0.0000 0.0000 0.0000 -76730.8652 0.0000 -76730.8652 -76730.8652 0.0000 -4216.2836 -4243.4948 329585.6008 -4216.2836 -4243.4948 LINE MINIMIZER BRACKET: DX 2.60479e-06 2.89421e-06 DU -0.000408074 0.000689833 DUDX 2.27407 13.8845 26.7791 PRESSURE: 2709 -4340.44 -74.4086 -56.3944 -74.4086 -4413.3 6.42384 -56.3944 6.42384 -3894.81 GPRESSURE: 2709 -4368.42 -73.8715 -59.3479 -71.8562 -4441.52 3.96264 -58.884 5.29579 -3920.51 ENERGY: 2709 2581.1008 3608.2936 5553.5274 9.4523 -90832.8085 2349.5689 0.0000 0.0000 0.0000 -76730.8655 0.0000 -76730.8655 -76730.8655 0.0000 -4216.1816 -4243.4817 329585.6008 -4216.1816 -4243.4817 LINE MINIMIZER REDUCING GRADIENT FROM 4622.21 TO 4.62221 PRESSURE: 2710 -4346.68 -72.8019 -56.7557 -72.8019 -4416.38 7.69332 -56.7557 7.69332 -3901.49 GPRESSURE: 2710 -4368.96 -72.9148 -59.0907 -70.5431 -4441.04 6.01339 -58.1169 7.03818 -3922.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2582.0170 3607.9588 5553.4777 9.4144 -90834.7685 2349.5067 0.0000 0.0000 0.0000 -76732.3940 0.0000 -76732.3940 -76732.3940 0.0000 -4221.5175 -4244.3197 329585.6008 -4221.5175 -4244.3197 PRESSURE: 2711 -4353.17 -71.2485 -57.1583 -71.2485 -4419.58 8.96415 -57.1583 8.96415 -3908.39 GPRESSURE: 2711 -4369.47 -72.0068 -58.8654 -69.285 -4440.4 8.0586 -57.3825 8.7761 -3925.37 ENERGY: 2711 2583.4046 3607.7588 5553.4356 9.3871 -90836.6277 2349.4785 0.0000 0.0000 0.0000 -76733.1632 0.0000 -76733.1632 -76733.1632 0.0000 -4227.0451 -4245.0796 329585.6008 -4227.0451 -4245.0796 PRESSURE: 2712 -4367.51 -68.1409 -57.9879 -68.1409 -4427.21 11.4708 -57.9879 11.4708 -3923.16 GPRESSURE: 2712 -4371.02 -70.1997 -58.3974 -66.7685 -4439.5 12.0987 -55.9012 12.2074 -3930.39 ENERGY: 2712 2587.5944 3607.7635 5553.3744 9.3643 -90840.5707 2349.5253 0.0000 0.0000 0.0000 -76732.9488 0.0000 -76732.9488 -76732.9488 0.0000 -4239.2926 -4246.9713 329585.6008 -4239.2926 -4246.9713 LINE MINIMIZER BRACKET: DX 0.000395154 0.000790307 DU -0.769172 0.214403 DUDX -2976.66 -1329.44 1969.64 PRESSURE: 2713 -4359.03 -69.95 -57.4833 -69.95 -4422.65 9.99257 -57.4833 9.99257 -3914.4 GPRESSURE: 2713 -4370.15 -71.2484 -58.6588 -68.2303 -4440.06 9.72905 -56.7529 10.1921 -3927.46 ENERGY: 2713 2584.9154 3607.6952 5553.4064 9.3724 -90838.3018 2349.4811 0.0000 0.0000 0.0000 -76733.4312 0.0000 -76733.4312 -76733.4312 0.0000 -4232.0239 -4245.8914 329585.6008 -4232.0239 -4245.8914 LINE MINIMIZER BRACKET: DX 0.000328183 0.000462124 DU -0.267985 0.482388 DUDX -1329.44 39.6681 1969.64 PRESSURE: 2714 -4358.43 -70.0789 -57.4467 -70.0789 -4422.34 9.9008 -57.4467 9.9008 -3913.8 GPRESSURE: 2714 -4370.09 -71.3236 -58.6769 -68.335 -4440.1 9.57243 -56.8112 10.0624 -3927.26 ENERGY: 2714 2584.7497 3607.6974 5553.4091 9.3736 -90838.1416 2349.4798 0.0000 0.0000 0.0000 -76733.4320 0.0000 -76733.4320 -76733.4320 0.0000 -4231.5248 -4245.8172 329585.6008 -4231.5248 -4245.8172 LINE MINIMIZER BRACKET: DX 0.000295365 3.28183e-05 DU -0.268824 0.000839246 DUDX -1329.44 -97.2328 39.6681 PRESSURE: 2715 -4358.68 -70.03 -57.4585 -70.03 -4422.47 9.93971 -57.4585 9.93971 -3914.04 GPRESSURE: 2715 -4370.12 -71.2958 -58.6662 -68.2956 -4440.09 9.63734 -56.7852 10.1163 -3927.34 ENERGY: 2715 2584.8149 3607.6964 5553.4081 9.3731 -90838.2113 2349.4803 0.0000 0.0000 0.0000 -76733.4385 0.0000 -76733.4385 -76733.4385 0.0000 -4231.7295 -4245.8540 329585.6008 -4231.7295 -4245.8540 LINE MINIMIZER BRACKET: DX 1.29922e-05 1.98261e-05 DU -0.00646019 0.00729944 DUDX -97.2328 -43.0394 39.6681 PRESSURE: 2716 -4358.71 -70.022 -57.46 -70.022 -4422.48 9.94994 -57.46 9.94994 -3914.07 GPRESSURE: 2716 -4370.12 -71.2913 -58.6642 -68.2892 -4440.09 9.65158 -56.781 10.1288 -3927.35 ENERGY: 2716 2584.8249 3607.6963 5553.4079 9.3730 -90838.2175 2349.4803 0.0000 0.0000 0.0000 -76733.4350 0.0000 -76733.4350 -76733.4350 0.0000 -4231.7555 -4245.8541 329585.6008 -4231.7555 -4245.8541 LINE MINIMIZER BRACKET: DX 1.29922e-05 1.98261e-06 DU -0.00646019 0.00349968 DUDX -97.2328 -43.0394 -34.7871 PRESSURE: 2717 -4358.68 -70.03 -57.4585 -70.03 -4422.47 9.9397 -57.4585 9.9397 -3914.04 GPRESSURE: 2717 -4370.12 -71.2958 -58.6662 -68.2955 -4440.09 9.63734 -56.7852 10.1163 -3927.34 ENERGY: 2717 2584.8149 3607.6964 5553.4081 9.3731 -90838.2113 2349.4803 0.0000 0.0000 0.0000 -76733.4385 0.0000 -76733.4385 -76733.4385 0.0000 -4231.7295 -4245.8540 329585.6008 -4231.7295 -4245.8540 LINE MINIMIZER REDUCING GRADIENT FROM 4573.11 TO 4.57311 PRESSURE: 2718 -4375.18 -71.8081 -59.6701 -71.8081 -4439.96 9.69102 -59.6701 9.69102 -3931.03 GPRESSURE: 2718 -4372.51 -72.9658 -59.732 -70.4177 -4442.57 10.2774 -57.1865 10.4312 -3930.37 ENERGY: 2718 2589.2737 3608.2992 5553.3777 9.3670 -90844.9090 2349.6919 0.0000 0.0000 0.0000 -76734.8995 0.0000 -76734.8995 -76734.8995 0.0000 -4248.7228 -4248.4862 329585.6008 -4248.7228 -4248.4862 PRESSURE: 2719 -4391.98 -73.6243 -61.8441 -73.6243 -4457.83 9.45716 -61.8441 9.45716 -3948.31 GPRESSURE: 2719 -4374.93 -74.6757 -60.7625 -72.5814 -4445.16 10.9305 -57.554 10.7704 -3933.44 ENERGY: 2719 2594.1696 3609.0357 5553.3536 9.3729 -90851.6259 2349.9350 0.0000 0.0000 0.0000 -76735.7591 0.0000 -76735.7591 -76735.7591 0.0000 -4266.0387 -4251.1760 329585.6008 -4266.0387 -4251.1760 PRESSURE: 2720 -4426.57 -77.1884 -66.1773 -77.1884 -4494.59 8.99903 -66.1773 8.99903 -3983.79 GPRESSURE: 2720 -4379.95 -78.051 -62.7909 -76.8432 -4450.53 12.2513 -58.2565 11.4543 -3939.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2605.2739 3610.9102 5553.3246 9.4211 -90865.1254 2350.5161 0.0000 0.0000 0.0000 -76735.6795 0.0000 -76735.6795 -76735.6795 0.0000 -4301.6480 -4256.7278 329585.6008 -4301.6480 -4256.7278 LINE MINIMIZER BRACKET: DX 0.000391417 0.000782834 DU -0.859563 0.0796209 DUDX -3008.53 -1442.71 1693.95 PRESSURE: 2721 -4407.97 -75.3101 -63.8292 -75.3101 -4474.86 9.24799 -63.8292 9.24799 -3964.74 GPRESSURE: 2721 -4377.24 -76.2718 -61.6754 -74.5901 -4447.67 11.5541 -57.8452 11.0948 -3936.36 ENERGY: 2721 2599.1382 3609.8446 5553.3369 9.3894 -90857.9320 2350.1905 0.0000 0.0000 0.0000 -76736.0324 0.0000 -76736.0324 -76736.0324 0.0000 -4282.5225 -4253.7532 329585.6008 -4282.5225 -4253.7532 LINE MINIMIZER BRACKET: DX 0.00036564 0.000417194 DU -0.27333 0.352951 DUDX -1442.71 21.485 1693.95 PRESSURE: 2722 -4406.36 -75.1603 -63.6426 -75.1603 -4473.14 9.27209 -63.6426 9.27209 -3963.08 GPRESSURE: 2722 -4377.01 -76.1313 -61.5969 -74.4084 -4447.41 11.4962 -57.8282 11.0647 -3936.06 ENERGY: 2722 2598.6242 3609.7585 5553.3383 9.3873 -90857.2993 2350.1637 0.0000 0.0000 0.0000 -76736.0274 0.0000 -76736.0274 -76736.0274 0.0000 -4280.8598 -4253.4914 329585.6008 -4280.8598 -4253.4914 LINE MINIMIZER BRACKET: DX 3.6564e-05 0.000417194 DU -0.00506475 0.352951 DUDX -125.047 21.485 1693.95 PRESSURE: 2723 -4407.81 -75.2944 -63.8086 -75.2944 -4474.69 9.25123 -63.8086 9.25123 -3964.58 GPRESSURE: 2723 -4377.22 -76.2568 -61.6654 -74.5716 -4447.65 11.5493 -57.8414 11.0924 -3936.33 ENERGY: 2723 2599.0866 3609.8360 5553.3370 9.3892 -90857.8713 2350.1879 0.0000 0.0000 0.0000 -76736.0347 0.0000 -76736.0347 -76736.0347 0.0000 -4282.3591 -4253.7300 329585.6008 -4282.3591 -4253.7300 LINE MINIMIZER BRACKET: DX 3.29076e-05 3.6564e-06 DU -0.00733585 0.00227109 DUDX -125.047 6.83589 21.485 PRESSURE: 2724 -4407.66 -75.2807 -63.7956 -75.2807 -4474.53 9.25252 -63.7956 9.25252 -3964.42 GPRESSURE: 2724 -4377.19 -76.2439 -61.6622 -74.5552 -4447.62 11.5434 -57.8442 11.0892 -3936.29 ENERGY: 2724 2599.0402 3609.8282 5553.3371 9.3890 -90857.8096 2350.1854 0.0000 0.0000 0.0000 -76736.0296 0.0000 -76736.0296 -76736.0296 0.0000 -4282.2038 -4253.7006 329585.6008 -4282.2038 -4253.7006 LINE MINIMIZER BRACKET: DX 3.29076e-06 3.6564e-06 DU -0.00505878 0.00227109 DUDX -6.3567 6.83589 21.485 PRESSURE: 2725 -4407.79 -75.2926 -63.8056 -75.2926 -4474.68 9.25225 -63.8056 9.25225 -3964.56 GPRESSURE: 2725 -4377.21 -76.255 -61.6634 -74.5695 -4447.65 11.5496 -57.8402 11.0931 -3936.32 ENERGY: 2725 2599.0820 3609.8352 5553.3370 9.3892 -90857.8646 2350.1876 0.0000 0.0000 0.0000 -76736.0337 0.0000 -76736.0337 -76736.0337 0.0000 -4282.3430 -4253.7266 329585.6008 -4282.3430 -4253.7266 LINE MINIMIZER BRACKET: DX 3.29076e-07 3.6564e-06 DU -0.00101073 0.00227109 DUDX 5.52075 6.83589 21.485 PRESSURE: 2726 -4407.81 -75.2944 -63.8086 -75.2944 -4474.69 9.25123 -63.8086 9.25123 -3964.58 GPRESSURE: 2726 -4377.22 -76.2569 -61.6654 -74.5716 -4447.65 11.5493 -57.8414 11.0924 -3936.33 ENERGY: 2726 2599.0866 3609.8360 5553.3370 9.3892 -90857.8713 2350.1879 0.0000 0.0000 0.0000 -76736.0347 0.0000 -76736.0347 -76736.0347 0.0000 -4282.3591 -4253.7300 329585.6008 -4282.3591 -4253.7300 LINE MINIMIZER REDUCING GRADIENT FROM 4225.74 TO 4.22574 PRESSURE: 2727 -4404.47 -77.2366 -63.0717 -77.2366 -4473.91 8.20865 -63.0717 8.20865 -3958 GPRESSURE: 2727 -4377.96 -77.7807 -61.5334 -76.6039 -4449.26 9.53651 -57.7971 9.46179 -3934.06 ENERGY: 2727 2597.7649 3609.1887 5553.3238 9.3964 -90857.0638 2349.9946 0.0000 0.0000 0.0000 -76737.3953 0.0000 -76737.3953 -76737.3953 0.0000 -4278.7928 -4253.7595 329585.6008 -4278.7928 -4253.7595 PRESSURE: 2728 -4401.51 -79.2475 -62.3241 -79.2475 -4473.51 7.1892 -62.3241 7.1892 -3951.75 GPRESSURE: 2728 -4378.84 -79.3687 -61.3843 -78.6994 -4450.99 7.5429 -57.7348 7.85483 -3931.89 ENERGY: 2728 2596.8908 3608.6609 5553.3157 9.4107 -90856.3222 2349.8284 0.0000 0.0000 0.0000 -76738.2158 0.0000 -76738.2158 -76738.2158 0.0000 -4275.5915 -4253.9079 329585.6008 -4275.5915 -4253.9079 PRESSURE: 2729 -4396.44 -83.2966 -60.8488 -83.2966 -4473.39 5.15795 -60.8488 5.15795 -3940.08 GPRESSURE: 2729 -4380.67 -82.5673 -61.0911 -82.9228 -4454.37 3.55367 -57.6084 4.64037 -3927.69 ENERGY: 2729 2596.4852 3607.9635 5553.3144 9.4600 -90854.7714 2349.5783 0.0000 0.0000 0.0000 -76737.9700 0.0000 -76737.9700 -76737.9700 0.0000 -4269.9717 -4254.2428 329585.6008 -4269.9717 -4254.2428 LINE MINIMIZER BRACKET: DX 0.000397014 0.000794028 DU -0.82047 0.2458 DUDX -2714.31 -1202.43 1823.56 PRESSURE: 2730 -4399.29 -80.8148 -61.7762 -80.8148 -4473.29 6.36606 -61.7762 6.36606 -3946.93 GPRESSURE: 2730 -4379.48 -80.6008 -61.3093 -80.3344 -4452.29 5.94399 -57.7276 6.56322 -3930.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2596.5151 3608.3264 5553.3127 9.4269 -90855.6659 2349.7158 0.0000 0.0000 0.0000 -76738.3689 0.0000 -76738.3689 -76738.3689 0.0000 -4273.1728 -4253.9746 329585.6008 -4273.1728 -4253.9746 LINE MINIMIZER BRACKET: DX 0.000315731 0.000478298 DU -0.153127 0.398926 DUDX -1202.43 0.534057 1823.56 LINE MINIMIZER REDUCING GRADIENT FROM 4693.02 TO 4.69302 PRESSURE: 2731 -4384.25 -77.929 -61.8734 -77.929 -4456.87 7.90534 -61.8734 7.90534 -3937.08 GPRESSURE: 2731 -4377.01 -77.7813 -62.6647 -77.7454 -4448.75 6.23657 -59.6583 7.26008 -3932.77 ENERGY: 2731 2591.7328 3607.2502 5553.3052 9.4327 -90851.0370 2349.4668 0.0000 0.0000 0.0000 -76739.8492 0.0000 -76739.8492 -76739.8492 0.0000 -4259.4003 -4252.8439 329585.6008 -4259.4003 -4252.8439 PRESSURE: 2732 -4369.5 -75.0441 -62.0235 -75.0441 -4440.7 9.4503 -62.0235 9.4503 -3927.51 GPRESSURE: 2732 -4374.55 -74.9659 -64.0691 -75.1498 -4445.17 6.53781 -61.6346 7.96548 -3935.42 ENERGY: 2732 2587.4156 3606.2895 5553.3043 9.4466 -90846.3766 2349.2475 0.0000 0.0000 0.0000 -76740.6731 0.0000 -76740.6731 -76740.6731 0.0000 -4245.9068 -4251.7151 329585.6008 -4245.9068 -4251.7151 PRESSURE: 2733 -4341.11 -69.2883 -62.3819 -69.2883 -4409.26 12.4681 -62.3819 12.4681 -3909.3 GPRESSURE: 2733 -4369.92 -69.3481 -66.9042 -69.9722 -4438.06 7.06539 -65.6258 9.29971 -3940.85 ENERGY: 2733 2580.1760 3604.7146 5553.3224 9.4989 -90837.0728 2348.8991 0.0000 0.0000 0.0000 -76740.4619 0.0000 -76740.4619 -76740.4619 0.0000 -4219.8874 -4249.6100 329585.6008 -4219.8874 -4249.6100 LINE MINIMIZER BRACKET: DX 0.000369879 0.000739759 DU -0.823824 0.211169 DUDX -3019.07 -1344.78 2006.03 PRESSURE: 2734 -4357.57 -72.6311 -62.1655 -72.6311 -4427.55 10.7052 -62.1655 10.7052 -3919.82 GPRESSURE: 2734 -4372.56 -72.6105 -65.2365 -72.9747 -4442.19 6.76652 -63.2774 8.52448 -3937.61 ENERGY: 2734 2584.2044 3605.5839 5553.3086 9.4642 -90842.5034 2349.0892 0.0000 0.0000 0.0000 -76740.8532 0.0000 -76740.8532 -76740.8532 0.0000 -4234.9800 -4250.7854 329585.6008 -4234.9800 -4250.7854 LINE MINIMIZER BRACKET: DX 0.000305113 0.000434646 DU -0.180107 0.391276 DUDX -1344.78 36.8824 2006.03 PRESSURE: 2735 -4358.77 -72.8721 -62.1446 -72.8721 -4428.86 10.591 -62.1446 10.591 -3920.59 GPRESSURE: 2735 -4372.77 -72.8459 -65.1127 -73.1918 -4442.49 6.75517 -63.1071 8.47929 -3937.4 ENERGY: 2735 2584.5112 3605.6510 5553.3080 9.4622 -90842.8981 2349.1041 0.0000 0.0000 0.0000 -76740.8617 0.0000 -76740.8617 -76740.8617 0.0000 -4236.0717 -4250.8857 329585.6008 -4236.0717 -4250.8857 LINE MINIMIZER BRACKET: DX 0.000274602 3.05113e-05 DU -0.188623 0.00851539 DUDX -1344.78 -101.295 36.8824 PRESSURE: 2736 -4358.61 -72.8407 -62.1447 -72.8407 -4428.69 10.6017 -62.1447 10.6017 -3920.49 GPRESSURE: 2736 -4372.74 -72.8157 -65.1265 -73.1635 -4442.46 6.75234 -63.1276 8.48088 -3937.43 ENERGY: 2736 2584.4702 3605.6420 5553.3080 9.4624 -90842.8499 2349.1021 0.0000 0.0000 0.0000 -76740.8652 0.0000 -76740.8652 -76740.8652 0.0000 -4235.9313 -4250.8778 329585.6008 -4235.9313 -4250.8778 LINE MINIMIZER BRACKET: DX 4.06253e-06 2.64488e-05 DU -0.00349688 0.0120123 DUDX -101.295 -82.9078 36.8824 PRESSURE: 2737 -4358.5 -72.8202 -62.1455 -72.8202 -4428.58 10.6131 -62.1455 10.6131 -3920.42 GPRESSURE: 2737 -4372.72 -72.7953 -65.1365 -73.145 -4442.44 6.75502 -63.1411 8.48615 -3937.45 ENERGY: 2737 2584.4435 3605.6362 5553.3081 9.4626 -90842.8159 2349.1008 0.0000 0.0000 0.0000 -76740.8648 0.0000 -76740.8648 -76740.8648 0.0000 -4235.8369 -4250.8692 329585.6008 -4235.8369 -4250.8692 LINE MINIMIZER BRACKET: DX 4.06253e-06 2.64488e-06 DU -0.00349688 0.000420686 DUDX -101.295 -82.9078 -70.941 PRESSURE: 2738 -4358.61 -72.8407 -62.1447 -72.8407 -4428.69 10.6017 -62.1447 10.6017 -3920.49 GPRESSURE: 2738 -4372.74 -72.8157 -65.1265 -73.1635 -4442.46 6.75234 -63.1276 8.48087 -3937.43 ENERGY: 2738 2584.4702 3605.6420 5553.3080 9.4624 -90842.8499 2349.1021 0.0000 0.0000 0.0000 -76740.8652 0.0000 -76740.8652 -76740.8652 0.0000 -4235.9313 -4250.8778 329585.6008 -4235.9313 -4250.8778 LINE MINIMIZER REDUCING GRADIENT FROM 4638.78 TO 4.63878 PRESSURE: 2739 -4360.67 -73.6303 -60.5354 -73.6303 -4429.39 10.9607 -60.5354 10.9607 -3918.82 GPRESSURE: 2739 -4374.38 -73.3767 -63.6021 -74.1436 -4443.63 7.85243 -61.9122 9.23858 -3936.34 ENERGY: 2739 2584.3503 3605.8993 5553.2416 9.4654 -90844.3932 2349.0392 0.0000 0.0000 0.0000 -76742.3973 0.0000 -76742.3973 -76742.3973 0.0000 -4236.2939 -4251.4484 329585.6008 -4236.2939 -4251.4484 PRESSURE: 2740 -4362.93 -74.418 -58.9265 -74.418 -4430.48 11.3079 -58.9265 11.3079 -3917.36 GPRESSURE: 2740 -4375.93 -73.9348 -62.0672 -75.1202 -4444.89 8.94437 -60.6913 9.98456 -3935.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2584.5397 3606.2569 5553.1805 9.4743 -90845.9166 2349.0041 0.0000 0.0000 0.0000 -76743.4610 0.0000 -76743.4610 -76743.4610 0.0000 -4236.9247 -4252.0125 329585.6008 -4236.9247 -4252.0125 PRESSURE: 2741 -4368.52 -76.0447 -55.6032 -76.0447 -4433.35 12.0239 -55.6032 12.0239 -3915.28 GPRESSURE: 2741 -4379.3 -75.1091 -58.8722 -77.1204 -4447.26 11.1454 -58.1208 11.508 -3933.01 ENERGY: 2741 2585.8470 3607.2729 5553.0744 9.5096 -90848.9542 2349.0182 0.0000 0.0000 0.0000 -76744.2320 0.0000 -76744.2320 -76744.2320 0.0000 -4239.0495 -4253.1906 329585.6008 -4239.0495 -4253.1906 PRESSURE: 2742 -4383.35 -79.2512 -49.2251 -79.2512 -4442.96 13.4564 -49.2251 13.4564 -3914.55 GPRESSURE: 2742 -4386.44 -77.397 -52.6492 -81.0722 -4452.42 15.5505 -53.1478 14.5885 -3928.9 ENERGY: 2742 2592.1791 3610.5078 5552.9268 9.6508 -90855.1691 2349.3901 0.0000 0.0000 0.0000 -76740.5145 0.0000 -76740.5145 -76740.5145 0.0000 -4246.9538 -4255.9224 329585.6008 -4246.9538 -4255.9224 LINE MINIMIZER BRACKET: DX 0.000740502 0.001481 DU -0.770953 3.71752 DUDX -2244.13 153.341 4964.83 PRESSURE: 2743 -4367.9 -75.8774 -55.9181 -75.8774 -4432.99 11.9575 -55.9181 11.9575 -3915.46 GPRESSURE: 2743 -4378.95 -74.9873 -59.1786 -76.9155 -4447 10.93 -58.3596 11.361 -3933.25 ENERGY: 2743 2585.6605 3607.1533 5553.0841 9.5050 -90848.6488 2349.0117 0.0000 0.0000 0.0000 -76744.2342 0.0000 -76744.2342 -76744.2342 0.0000 -4238.7828 -4253.0680 329585.6008 -4238.7828 -4253.0680 LINE MINIMIZER BRACKET: DX 0.000666452 7.40502e-05 DU -0.773163 0.00221015 DUDX -2244.13 -86.622 153.341 PRESSURE: 2744 -4368.11 -75.9373 -55.7948 -75.9373 -4433.13 11.9822 -55.7948 11.9822 -3915.4 GPRESSURE: 2744 -4379.06 -75.0301 -59.0587 -76.9882 -4447.11 11.0109 -58.2649 11.4151 -3933.16 ENERGY: 2744 2585.7284 3607.1973 5553.0805 9.5067 -90848.7607 2349.0140 0.0000 0.0000 0.0000 -76744.2338 0.0000 -76744.2338 -76744.2338 0.0000 -4238.8786 -4253.1121 329585.6008 -4238.8786 -4253.1121 LINE MINIMIZER BRACKET: DX 0.000666452 2.7537e-05 DU -0.773163 0.00041997 DUDX -2244.13 -86.622 2.60163 LINE MINIMIZER REDUCING GRADIENT FROM 4911.09 TO 4.91109 PRESSURE: 2745 -4388.32 -73.8836 -57.0158 -73.8836 -4455.96 11.361 -57.0158 11.361 -3937.31 GPRESSURE: 2745 -4380.35 -72.6103 -59.5638 -74.9297 -4448.34 10.8142 -59.0366 11.4048 -3932.26 ENERGY: 2745 2592.6124 3610.0410 5552.9212 9.4897 -90860.9442 2349.1941 0.0000 0.0000 0.0000 -76746.6857 0.0000 -76746.6857 -76746.6857 0.0000 -4260.5317 -4253.6496 329585.6008 -4260.5317 -4253.6496 PRESSURE: 2746 -4409.96 -71.7751 -58.1874 -71.7751 -4480.12 10.7738 -58.1874 10.7738 -3960.46 GPRESSURE: 2746 -4381.87 -70.1353 -59.9843 -72.8107 -4449.71 10.651 -59.7288 11.4224 -3931.52 ENERGY: 2746 2600.9625 3613.3392 5552.7830 9.5010 -90873.1798 2349.4883 0.0000 0.0000 0.0000 -76747.1059 0.0000 -76747.1059 -76747.1059 0.0000 -4283.5113 -4254.3660 329585.6008 -4283.5113 -4254.3660 PRESSURE: 2747 -4456.93 -67.9253 -60.7863 -67.9253 -4532.29 9.52805 -60.7863 9.52805 -4010.15 GPRESSURE: 2747 -4385.08 -65.5152 -60.9729 -68.8837 -4452.71 10.2528 -61.2498 11.3897 -3930.21 ENERGY: 2747 2622.0724 3621.2989 5552.5697 9.6077 -90897.5325 2350.4273 0.0000 0.0000 0.0000 -76741.5564 0.0000 -76741.5564 -76741.5564 0.0000 -4333.1228 -4256.0012 329585.6008 -4333.1228 -4256.0012 LINE MINIMIZER BRACKET: DX 0.000701991 0.00140398 DU -0.420158 5.54946 DUDX -1981.22 954.965 6852.63 PRESSURE: 2748 -4403.17 -72.3969 -57.8084 -72.3969 -4472.55 10.9626 -57.8084 10.9626 -3953.23 GPRESSURE: 2748 -4381.39 -70.8718 -59.8402 -73.4406 -4449.27 10.7093 -59.5015 11.425 -3931.75 ENERGY: 2748 2598.2398 3612.2771 5552.8232 9.4945 -90869.4206 2349.3856 0.0000 0.0000 0.0000 -76747.2004 0.0000 -76747.2004 -76747.2004 0.0000 -4276.3154 -4254.1338 329585.6008 -4276.3154 -4254.1338 LINE MINIMIZER BRACKET: DX 0.000486226 0.000215765 DU -0.514629 0.094471 DUDX -1981.22 51.7642 954.965 PRESSURE: 2749 -4401.66 -72.5329 -57.7309 -72.5329 -4470.87 10.9847 -57.7309 10.9847 -3951.62 GPRESSURE: 2749 -4381.29 -71.0335 -59.815 -73.5763 -4449.18 10.7022 -59.4579 11.4042 -3931.8 ENERGY: 2749 2597.6454 3612.0437 5552.8325 9.4934 -90868.5793 2349.3640 0.0000 0.0000 0.0000 -76747.2002 0.0000 -76747.2002 -76747.2002 0.0000 -4274.7171 -4254.0906 329585.6008 -4274.7171 -4254.0906 LINE MINIMIZER BRACKET: DX 4.86226e-05 0.000215765 DU -0.000129336 0.094471 DUDX -151.662 51.7642 954.965 LINE MINIMIZER REDUCING GRADIENT FROM 4124.73 TO 4.12473 PRESSURE: 2750 -4393.77 -70.3792 -56.185 -70.3792 -4463.6 11.4916 -56.185 11.4916 -3953.95 GPRESSURE: 2750 -4382.19 -70.262 -58.744 -71.6898 -4448.9 10.4417 -59.5023 12.4405 -3938.96 TIMING: 2750 CPU: 27.8641, 0.0097211/step Wall: 27.8641, 0.00972112/step, 0.00337539 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750 2594.7838 3612.0325 5552.6908 9.4122 -90867.5450 2349.4550 0.0000 0.0000 0.0000 -76749.1706 0.0000 -76749.1706 -76749.1706 0.0000 -4270.4413 -4256.6830 329585.6008 -4270.4413 -4256.6830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 WRITING COORDINATES TO DCD FILE AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2751 -4387.06 -68.2091 -54.6517 -68.2091 -4457.51 11.9777 -54.6517 11.9777 -3957.39 GPRESSURE: 2751 -4383.32 -69.4739 -57.6774 -69.788 -4448.83 10.1659 -59.5514 13.4719 -3946.34 ENERGY: 2751 2593.6679 3612.5023 5552.5768 9.3659 -90866.5451 2349.6308 0.0000 0.0000 0.0000 -76748.8014 0.0000 -76748.8014 -76748.8014 0.0000 -4267.3211 -4259.4984 329585.6008 -4267.3211 -4259.4984 LINE MINIMIZER BRACKET: DX 0.000765302 0.000765302 DU -1.97033 0.369202 DUDX -4124.73 -1059 2009 PRESSURE: 2752 -4391.35 -69.6218 -55.6344 -69.6218 -4461.37 11.6409 -55.6344 11.6409 -3954.99 GPRESSURE: 2752 -4382.57 -69.9772 -58.3571 -71.0244 -4448.84 10.3258 -59.4987 12.7761 -3941.45 ENERGY: 2752 2594.2036 3612.1396 5552.6485 9.3924 -90867.1945 2349.5058 0.0000 0.0000 0.0000 -76749.3045 0.0000 -76749.3045 -76749.3045 0.0000 -4269.2355 -4257.6213 329585.6008 -4269.2355 -4257.6213 LINE MINIMIZER BRACKET: DX 0.000262891 0.000502411 DU -0.133934 0.503137 DUDX -1059 -5.57295 2009 PRESSURE: 2753 -4390.91 -69.4876 -55.5203 -69.4876 -4460.98 11.6635 -55.5203 11.6635 -3955.2 GPRESSURE: 2753 -4382.65 -69.9329 -58.2734 -70.9081 -4448.86 10.2969 -59.4887 12.8344 -3941.94 ENERGY: 2753 2594.1162 3612.1666 5552.6408 9.3890 -90867.1390 2349.5166 0.0000 0.0000 0.0000 -76749.3097 0.0000 -76749.3097 -76749.3097 0.0000 -4269.0335 -4257.8170 329585.6008 -4269.0335 -4257.8170 LINE MINIMIZER BRACKET: DX 5.02411e-05 0.00045217 DU -0.00517549 0.508312 DUDX -5.57295 195.817 2009 PRESSURE: 2754 -4391.06 -69.5307 -55.5585 -69.5307 -4461.1 11.656 -55.5585 11.656 -3955.13 GPRESSURE: 2754 -4382.63 -69.9471 -58.3015 -70.9454 -4448.84 10.3068 -59.4923 12.8153 -3941.78 ENERGY: 2754 2594.1440 3612.1575 5552.6433 9.3901 -90867.1536 2349.5130 0.0000 0.0000 0.0000 -76749.3056 0.0000 -76749.3056 -76749.3056 0.0000 -4269.0950 -4257.7488 329585.6008 -4269.0950 -4257.7488 LINE MINIMIZER BRACKET: DX 1.64609e-05 0.00045217 DU -0.00408652 0.508312 DUDX 129.873 195.817 2009 PRESSURE: 2755 -4390.91 -69.4876 -55.5203 -69.4876 -4460.98 11.6635 -55.5203 11.6635 -3955.2 GPRESSURE: 2755 -4382.65 -69.9329 -58.2734 -70.9081 -4448.86 10.2969 -59.4887 12.8344 -3941.94 ENERGY: 2755 2594.1162 3612.1666 5552.6408 9.3890 -90867.1389 2349.5166 0.0000 0.0000 0.0000 -76749.3097 0.0000 -76749.3097 -76749.3097 0.0000 -4269.0335 -4257.8170 329585.6008 -4269.0335 -4257.8170 LINE MINIMIZER REDUCING GRADIENT FROM 4630.34 TO 4.63034 PRESSURE: 2756 -4379.4 -69.1043 -54.0049 -69.1043 -4450.48 12.832 -54.0049 12.832 -3941.67 GPRESSURE: 2756 -4381.58 -70.3968 -56.7482 -70.649 -4449.58 11.7081 -58.3321 14.6402 -3939.74 ENERGY: 2756 2590.6444 3610.9492 5552.5799 9.3427 -90863.5789 2349.4664 0.0000 0.0000 0.0000 -76750.5963 0.0000 -76750.5963 -76750.5963 0.0000 -4257.1844 -4256.9689 329585.6008 -4257.1844 -4256.9689 PRESSURE: 2757 -4368.35 -68.735 -52.502 -68.735 -4440.38 13.9749 -52.502 13.9749 -3928.41 GPRESSURE: 2757 -4380.7 -70.8708 -55.2269 -70.4005 -4450.42 13.0923 -57.1791 16.4292 -3937.56 ENERGY: 2757 2587.5281 3609.8540 5552.5269 9.3048 -90860.0806 2349.4394 0.0000 0.0000 0.0000 -76751.4273 0.0000 -76751.4273 -76751.4273 0.0000 -4245.7125 -4256.2273 329585.6008 -4245.7125 -4256.2273 PRESSURE: 2758 -4347.18 -68.048 -49.5315 -68.048 -4421.03 16.2289 -49.5315 16.2289 -3902.9 GPRESSURE: 2758 -4379.03 -71.8488 -52.177 -69.9392 -4452.12 15.8296 -54.8755 19.9702 -3933.44 ENERGY: 2758 2582.3612 3608.0299 5552.4447 9.2542 -90853.0995 2349.4565 0.0000 0.0000 0.0000 -76751.5530 0.0000 -76751.5530 -76751.5530 0.0000 -4223.7004 -4254.8618 329585.6008 -4223.7004 -4254.8618 PRESSURE: 2759 -4308.86 -66.7942 -43.6891 -66.7942 -4386.29 20.6809 -43.6891 20.6809 -3855.63 GPRESSURE: 2759 -4376.41 -73.8774 -46.0465 -69.0761 -4456.13 21.2623 -50.2321 27.0122 -3925.85 ENERGY: 2759 2576.2883 3605.8475 5552.3768 9.2518 -90839.3634 2349.7798 0.0000 0.0000 0.0000 -76745.8192 0.0000 -76745.8192 -76745.8192 0.0000 -4183.5923 -4252.7957 329585.6008 -4183.5923 -4252.7957 LINE MINIMIZER BRACKET: DX 0.000680761 0.00136152 DU -0.125638 5.73378 DUDX -1646.33 1338.07 7313.28 PRESSURE: 2760 -4356.34 -68.3272 -50.8127 -68.3272 -4429.41 15.2281 -50.8127 15.2281 -3913.99 GPRESSURE: 2760 -4379.76 -71.4021 -53.499 -70.1185 -4451.39 14.6176 -55.8698 18.4039 -3935.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2584.4566 3608.7712 5552.4769 9.2723 -90856.1891 2349.4373 0.0000 0.0000 0.0000 -76751.7748 0.0000 -76751.7748 -76751.7748 0.0000 -4233.2484 -4255.4707 329585.6008 -4233.2484 -4255.4707 LINE MINIMIZER BRACKET: DX 0.000381638 0.000299124 DU -0.347455 0.221817 DUDX -1646.33 26.7661 1338.07 PRESSURE: 2761 -4357.54 -68.3642 -50.9731 -68.3642 -4430.49 15.1028 -50.9731 15.1028 -3915.43 GPRESSURE: 2761 -4379.87 -71.3453 -53.6638 -70.1437 -4451.29 14.4667 -55.9937 18.207 -3935.5 ENERGY: 2761 2584.7436 3608.8726 5552.4815 9.2751 -90856.5870 2349.4362 0.0000 0.0000 0.0000 -76751.7781 0.0000 -76751.7781 -76751.7781 0.0000 -4234.4879 -4255.5546 329585.6008 -4234.4879 -4255.5546 LINE MINIMIZER BRACKET: DX 0.000343474 3.81638e-05 DU -0.350747 0.00329198 DUDX -1646.33 -140.575 26.7661 PRESSURE: 2762 -4357.18 -68.3555 -50.9234 -68.3555 -4430.17 15.1431 -50.9234 15.1431 -3914.99 GPRESSURE: 2762 -4379.85 -71.3656 -53.613 -70.1378 -4451.34 14.5147 -55.9552 18.2692 -3935.43 ENERGY: 2762 2584.6542 3608.8410 5552.4800 9.2742 -90856.4728 2349.4365 0.0000 0.0000 0.0000 -76751.7868 0.0000 -76751.7868 -76751.7868 0.0000 -4234.1141 -4255.5390 329585.6008 -4234.1141 -4255.5390 LINE MINIMIZER BRACKET: DX 1.18255e-05 2.63382e-05 DU -0.00875288 0.0120449 DUDX -140.575 -88.7685 26.7661 PRESSURE: 2763 -4357.1 -68.3559 -50.9155 -68.3559 -4430.09 15.1514 -50.9155 15.1514 -3914.89 GPRESSURE: 2763 -4379.84 -71.3725 -53.6047 -70.1392 -4451.34 14.5247 -55.9497 18.2829 -3935.42 ENERGY: 2763 2584.6343 3608.8340 5552.4797 9.2740 -90856.4442 2349.4365 0.0000 0.0000 0.0000 -76751.7855 0.0000 -76751.7855 -76751.7855 0.0000 -4234.0271 -4255.5320 329585.6008 -4234.0271 -4255.5320 LINE MINIMIZER BRACKET: DX 1.18255e-05 2.63382e-06 DU -0.00875288 0.00134755 DUDX -140.575 -88.7685 -77.1861 PRESSURE: 2764 -4357.18 -68.3555 -50.9234 -68.3555 -4430.17 15.1431 -50.9234 15.1431 -3914.99 GPRESSURE: 2764 -4379.85 -71.3656 -53.613 -70.1379 -4451.34 14.5147 -55.9552 18.2691 -3935.43 ENERGY: 2764 2584.6542 3608.8410 5552.4800 9.2742 -90856.4728 2349.4365 0.0000 0.0000 0.0000 -76751.7869 0.0000 -76751.7869 -76751.7869 0.0000 -4234.1141 -4255.5391 329585.6008 -4234.1141 -4255.5391 LINE MINIMIZER REDUCING GRADIENT FROM 4329.94 TO 4.32994 PRESSURE: 2765 -4365.87 -65.8514 -53.8036 -65.8514 -4437.69 11.6428 -53.8036 11.6428 -3923.47 GPRESSURE: 2765 -4381.64 -69.3424 -53.7849 -66.9462 -4454.5 11.6867 -56.5852 15.0409 -3936.22 ENERGY: 2765 2586.1539 3608.8841 5552.4750 9.3181 -90860.2055 2349.2853 0.0000 0.0000 0.0000 -76754.0891 0.0000 -76754.0891 -76754.0891 0.0000 -4242.3475 -4257.4532 329585.6008 -4242.3475 -4257.4532 PRESSURE: 2766 -4375.78 -63.3029 -56.6182 -63.3029 -4446.45 8.11388 -56.6182 8.11388 -3933.08 GPRESSURE: 2766 -4383.67 -67.2872 -53.8514 -63.7032 -4457.88 8.84319 -57.1185 11.8022 -3937.18 ENERGY: 2766 2588.8673 3609.3076 5552.4932 9.3855 -90864.0447 2349.2155 0.0000 0.0000 0.0000 -76754.7757 0.0000 -76754.7757 -76754.7757 0.0000 -4251.7697 -4259.5765 329585.6008 -4251.7697 -4259.5765 PRESSURE: 2767 -4398.73 -58.2331 -62.516 -58.2331 -4467.18 1.03362 -62.516 1.03362 -3955.47 GPRESSURE: 2767 -4387.96 -63.1793 -54.1408 -57.2426 -4464.81 3.18263 -58.3326 5.36388 -3939.4 ENERGY: 2767 2597.9445 3611.2959 5552.5992 9.5903 -90871.7168 2349.3246 0.0000 0.0000 0.0000 -76750.9622 0.0000 -76750.9622 -76750.9622 0.0000 -4273.7947 -4264.0576 329585.6008 -4273.7947 -4264.0576 LINE MINIMIZER BRACKET: DX 0.000720801 0.0014416 DU -0.686643 3.81347 DUDX -1994.33 344.789 5041.16 PRESSURE: 2768 -4374.38 -63.6657 -56.2333 -63.6657 -4445.26 8.58878 -56.2333 8.58878 -3931.75 GPRESSURE: 2768 -4383.38 -67.5853 -53.8337 -64.1587 -4457.46 9.22899 -57.0406 12.2388 -3937.05 ENERGY: 2768 2588.4368 3609.2294 5552.4894 9.3752 -90863.5408 2349.2200 0.0000 0.0000 0.0000 -76754.7900 0.0000 -76754.7900 -76754.7900 0.0000 -4250.4637 -4259.2981 329585.6008 -4250.4637 -4259.2981 LINE MINIMIZER BRACKET: DX 0.000625023 9.57778e-05 DU -0.700977 0.0143335 DUDX -1994.33 33.7019 344.789 PRESSURE: 2769 -4373.52 -63.8895 -55.9787 -63.8895 -4444.46 8.88783 -55.9787 8.88783 -3930.89 GPRESSURE: 2769 -4383.23 -67.766 -53.8197 -64.4419 -4457.16 9.4685 -56.9841 12.511 -3936.97 ENERGY: 2769 2588.1674 3609.1820 5552.4872 9.3687 -90863.2131 2349.2238 0.0000 0.0000 0.0000 -76754.7841 0.0000 -76754.7841 -76754.7841 0.0000 -4249.6229 -4259.1174 329585.6008 -4249.6229 -4259.1174 LINE MINIMIZER BRACKET: DX 6.25023e-05 9.57778e-05 DU -0.00596355 0.0143335 DUDX -169.187 33.7019 344.789 PRESSURE: 2770 -4374.29 -63.6949 -56.1991 -63.6949 -4445.16 8.63273 -56.1991 8.63273 -3931.64 GPRESSURE: 2770 -4383.38 -67.609 -53.8315 -64.1953 -4457.43 9.26491 -57.0319 12.2799 -3937.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2588.4011 3609.2230 5552.4891 9.3743 -90863.5051 2349.2205 0.0000 0.0000 0.0000 -76754.7970 0.0000 -76754.7970 -76754.7970 0.0000 -4250.3618 -4259.2829 329585.6008 -4250.3618 -4259.2829 LINE MINIMIZER BRACKET: DX 5.43451e-05 8.15723e-06 DU -0.0129167 0.00695311 DUDX -169.187 7.19967 33.7019 PRESSURE: 2771 -4374.21 -63.7134 -56.177 -63.7134 -4445.09 8.65444 -56.177 8.65444 -3931.56 GPRESSURE: 2771 -4383.36 -67.6241 -53.8299 -64.2189 -4457.4 9.2815 -57.027 12.2993 -3937.03 ENERGY: 2771 2588.3774 3609.2188 5552.4889 9.3737 -90863.4720 2349.2208 0.0000 0.0000 0.0000 -76754.7923 0.0000 -76754.7923 -76754.7923 0.0000 -4250.2830 -4259.2620 329585.6008 -4250.2830 -4259.2620 LINE MINIMIZER BRACKET: DX 5.43451e-06 8.15723e-06 DU -0.00473493 0.00695311 DUDX -10.4533 7.19967 33.7019 PRESSURE: 2772 -4374.28 -63.698 -56.1971 -63.698 -4445.16 8.63494 -56.1971 8.63494 -3931.63 GPRESSURE: 2772 -4383.38 -67.6119 -53.8316 -64.1988 -4457.43 9.26668 -57.0316 12.2819 -3937.04 ENERGY: 2772 2588.3987 3609.2226 5552.4891 9.3743 -90863.5034 2349.2205 0.0000 0.0000 0.0000 -76754.7981 0.0000 -76754.7981 -76754.7981 0.0000 -4250.3558 -4259.2827 329585.6008 -4250.3558 -4259.2827 LINE MINIMIZER BRACKET: DX 4.89106e-06 5.43451e-07 DU -0.00588341 0.00114848 DUDX -10.4533 5.43702 7.19967 PRESSURE: 2773 -4374.27 -63.7007 -56.1955 -63.7007 -4445.15 8.63703 -56.1955 8.63703 -3931.63 GPRESSURE: 2773 -4383.38 -67.6144 -53.8318 -64.202 -4457.43 9.2683 -57.0316 12.2837 -3937.04 ENERGY: 2773 2588.3966 3609.2222 5552.4891 9.3742 -90863.5014 2349.2205 0.0000 0.0000 0.0000 -76754.7987 0.0000 -76754.7987 -76754.7987 0.0000 -4250.3499 -4259.2821 329585.6008 -4250.3499 -4259.2821 LINE MINIMIZER BRACKET: DX 4.40195e-06 4.89106e-07 DU -0.00648461 0.0006012 DUDX -10.4533 3.84294 5.43702 LINE MINIMIZER REDUCING GRADIENT FROM 4899.71 TO 4.89971 PRESSURE: 2774 -4396.83 -62.4858 -55.6715 -62.4858 -4464.41 12.774 -55.6715 12.774 -3959.24 GPRESSURE: 2774 -4387.71 -66.7937 -52.4471 -62.7934 -4457.02 12.156 -57.0307 15.3688 -3945.77 ENERGY: 2774 2593.4151 3610.2693 5552.5317 9.4835 -90872.3266 2349.5282 0.0000 0.0000 0.0000 -76757.0988 0.0000 -76757.0988 -76757.0988 0.0000 -4273.4961 -4263.5007 329585.6008 -4273.4961 -4263.5007 PRESSURE: 2775 -4420.71 -61.3031 -55.2268 -61.3031 -4484.88 16.9788 -55.2268 16.9788 -3988.22 GPRESSURE: 2775 -4392.27 -65.9965 -51.1021 -61.419 -4456.68 15.1351 -57.0657 18.5451 -3954.79 ENERGY: 2775 2599.8207 3611.7303 5552.6075 9.6445 -90881.2262 2349.9299 0.0000 0.0000 0.0000 -76757.4934 0.0000 -76757.4934 -76757.4934 0.0000 -4297.9365 -4267.9121 329585.6008 -4297.9365 -4267.9121 PRESSURE: 2776 -4472.01 -58.7852 -54.308 -58.7852 -4529.54 25.2462 -54.308 25.2462 -4049.98 GPRESSURE: 2776 -4401.67 -64.2189 -48.2414 -58.4957 -4456.33 21.0193 -56.9782 24.8105 -3973.37 ENERGY: 2776 2616.8114 3615.8949 5552.8572 10.1231 -90899.0923 2351.0213 0.0000 0.0000 0.0000 -76752.3845 0.0000 -76752.3845 -76752.3845 0.0000 -4350.5128 -4277.1232 329585.6008 -4350.5128 -4277.1232 LINE MINIMIZER BRACKET: DX 0.000659823 0.00131965 DU -0.394635 5.10897 DUDX -1978.11 952.224 6847.92 PRESSURE: 2777 -4413.24 -61.6554 -55.3268 -61.6554 -4478.47 15.6878 -55.3268 15.6878 -3979.15 GPRESSURE: 2777 -4390.85 -66.2308 -51.4841 -61.8325 -4456.78 14.218 -57.0212 17.5687 -3951.97 ENERGY: 2777 2597.7057 3611.2375 5552.5807 9.5896 -90878.4817 2349.7964 0.0000 0.0000 0.0000 -76757.5718 0.0000 -76757.5718 -76757.5718 0.0000 -4290.2890 -4266.5332 329585.6008 -4290.2890 -4266.5332 LINE MINIMIZER BRACKET: DX 0.000457187 0.000202636 DU -0.473032 0.0783972 DUDX -1978.11 51.2778 952.224 PRESSURE: 2778 -4411.58 -61.7312 -55.3583 -61.7312 -4477.02 15.3991 -55.3583 15.3991 -3977.11 GPRESSURE: 2778 -4390.54 -66.2795 -51.578 -61.9202 -4456.78 14.0149 -57.0215 17.3516 -3951.33 ENERGY: 2778 2597.2466 3611.1318 5552.5751 9.5778 -90877.8540 2349.7676 0.0000 0.0000 0.0000 -76757.5551 0.0000 -76757.5551 -76757.5551 0.0000 -4288.5693 -4266.2135 329585.6008 -4288.5693 -4266.2135 LINE MINIMIZER BRACKET: DX 4.57187e-05 0.000202636 DU -0.0166993 0.0783972 DUDX -151.82 51.2778 952.224 PRESSURE: 2779 -4413.08 -61.6631 -55.3269 -61.6631 -4478.33 15.6619 -55.3269 15.6619 -3978.95 GPRESSURE: 2779 -4390.82 -66.2358 -51.4906 -61.8413 -4456.78 14.2012 -57.0186 17.5501 -3951.91 ENERGY: 2779 2597.6594 3611.2269 5552.5801 9.5884 -90878.4215 2349.7935 0.0000 0.0000 0.0000 -76757.5732 0.0000 -76757.5732 -76757.5732 0.0000 -4290.1199 -4266.5042 329585.6008 -4290.1199 -4266.5042 LINE MINIMIZER BRACKET: DX 4.11469e-05 4.57187e-06 DU -0.0180519 0.00135263 DUDX -151.82 30.9867 51.2778 PRESSURE: 2780 -4412.93 -61.6768 -55.3262 -61.6768 -4478.2 15.6346 -55.3262 15.6346 -3978.77 GPRESSURE: 2780 -4390.79 -66.2471 -51.4955 -61.8559 -4456.78 14.181 -57.0148 17.5293 -3951.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2597.6179 3611.2173 5552.5796 9.5873 -90878.3643 2349.7909 0.0000 0.0000 0.0000 -76757.5712 0.0000 -76757.5712 -76757.5712 0.0000 -4289.9639 -4266.4745 329585.6008 -4289.9639 -4266.4745 LINE MINIMIZER BRACKET: DX 4.11469e-06 4.57187e-06 DU -0.00195489 0.00135263 DUDX 12.6931 30.9867 51.2778 PRESSURE: 2781 -4413.08 -61.6631 -55.3269 -61.6631 -4478.33 15.6619 -55.3269 15.6619 -3978.95 GPRESSURE: 2781 -4390.82 -66.2358 -51.4906 -61.8413 -4456.78 14.2012 -57.0186 17.5502 -3951.91 ENERGY: 2781 2597.6594 3611.2269 5552.5801 9.5884 -90878.4215 2349.7935 0.0000 0.0000 0.0000 -76757.5732 0.0000 -76757.5732 -76757.5732 0.0000 -4290.1199 -4266.5042 329585.6008 -4290.1199 -4266.5042 LINE MINIMIZER REDUCING GRADIENT FROM 4715.37 TO 4.71537 PRESSURE: 2782 -4407.19 -62.9127 -56.3404 -62.9127 -4476.78 17.729 -56.3404 17.729 -3960.14 GPRESSURE: 2782 -4388.11 -67.322 -53.905 -62.8923 -4458.74 15.6592 -59.7227 19.1682 -3942.8 ENERGY: 2782 2596.4106 3609.6831 5552.5278 9.5822 -90877.6903 2349.7618 0.0000 0.0000 0.0000 -76759.7248 0.0000 -76759.7248 -76759.7248 0.0000 -4281.3699 -4263.2185 329585.6008 -4281.3699 -4263.2185 PRESSURE: 2783 -4402.65 -64.1335 -57.3618 -64.1335 -4476.56 19.7833 -57.3618 19.7833 -3942.5 GPRESSURE: 2783 -4385.67 -68.3609 -56.2674 -63.91 -4460.94 17.1072 -62.3846 20.7697 -3933.87 ENERGY: 2783 2596.6527 3608.5469 5552.4953 9.5994 -90877.0465 2349.8196 0.0000 0.0000 0.0000 -76759.9326 0.0000 -76759.9326 -76759.9326 0.0000 -4273.9037 -4260.1585 329585.6008 -4273.9037 -4260.1585 PRESSURE: 2784 -4397.15 -66.5754 -59.6839 -66.5754 -4479.78 24.0194 -59.6839 24.0194 -3910.96 GPRESSURE: 2784 -4381.15 -70.3984 -61.1049 -65.9239 -4465.69 20.1479 -67.8103 24.1243 -3916.72 ENERGY: 2784 2601.6138 3607.4954 5552.4909 9.7035 -90875.8620 2350.2097 0.0000 0.0000 0.0000 -76754.3486 0.0000 -76754.3486 -76754.3486 0.0000 -4262.6315 -4254.5213 329585.6008 -4262.6315 -4254.5213 LINE MINIMIZER BRACKET: DX 0.000664638 0.00132928 DU -0.207829 5.58396 DUDX -1734.76 1247.94 7228.81 PRESSURE: 2785 -4404.3 -63.6453 -56.9204 -63.6453 -4476.53 18.9695 -56.9204 18.9695 -3949.47 GPRESSURE: 2785 -4386.61 -67.9441 -55.2961 -63.5016 -4460.07 16.5359 -61.2956 20.1373 -3937.48 ENERGY: 2785 2596.3770 3608.9523 5552.5059 9.5897 -90877.3204 2349.7856 0.0000 0.0000 0.0000 -76760.1098 0.0000 -76760.1098 -76760.1098 0.0000 -4276.7665 -4261.3866 329585.6008 -4276.7665 -4261.3866 LINE MINIMIZER BRACKET: DX 0.000398904 0.000265734 DU -0.385029 0.1772 DUDX -1734.76 55.0672 1247.94 PRESSURE: 2786 -4404.56 -63.5667 -56.8696 -63.5667 -4476.54 18.844 -56.8696 18.844 -3950.49 GPRESSURE: 2786 -4386.75 -67.8768 -55.1648 -63.4347 -4459.95 16.4467 -61.1464 20.0386 -3937.98 ENERGY: 2786 2596.3562 3609.0188 5552.5078 9.5886 -90877.3509 2349.7818 0.0000 0.0000 0.0000 -76760.0977 0.0000 -76760.0977 -76760.0977 0.0000 -4277.2002 -4261.5603 329585.6008 -4277.2002 -4261.5603 LINE MINIMIZER BRACKET: DX 3.98904e-05 0.000265734 DU -0.0120711 0.1772 DUDX -123.945 55.0672 1247.94 PRESSURE: 2787 -4404.33 -63.6341 -56.912 -63.6341 -4476.53 18.9569 -56.912 18.9569 -3949.57 GPRESSURE: 2787 -4386.62 -67.9336 -55.2795 -63.4918 -4460.07 16.5272 -61.277 20.1274 -3937.53 ENERGY: 2787 2596.3747 3608.9589 5552.5061 9.5896 -90877.3252 2349.7852 0.0000 0.0000 0.0000 -76760.1107 0.0000 -76760.1107 -76760.1107 0.0000 -4276.8117 -4261.4058 329585.6008 -4276.8117 -4261.4058 LINE MINIMIZER BRACKET: DX 3.59013e-05 3.98904e-06 DU -0.012962 0.000890899 DUDX -123.945 37.1594 55.0672 PRESSURE: 2788 -4404.35 -63.628 -56.9081 -63.628 -4476.54 18.9485 -56.9081 18.9485 -3949.67 GPRESSURE: 2788 -4386.63 -67.9283 -55.2686 -63.4868 -4460.06 16.5217 -61.2649 20.1214 -3937.57 ENERGY: 2788 2596.3726 3608.9648 5552.5063 9.5895 -90877.3274 2349.7849 0.0000 0.0000 0.0000 -76760.1093 0.0000 -76760.1093 -76760.1093 0.0000 -4276.8500 -4261.4208 329585.6008 -4276.8500 -4261.4208 LINE MINIMIZER BRACKET: DX 3.59013e-06 3.98904e-06 DU -0.00141492 0.000890899 DUDX 21.0569 37.1594 55.0672 PRESSURE: 2789 -4404.33 -63.6341 -56.912 -63.6341 -4476.53 18.9569 -56.912 18.9569 -3949.57 GPRESSURE: 2789 -4386.62 -67.9336 -55.2795 -63.4918 -4460.07 16.5271 -61.277 20.1274 -3937.53 ENERGY: 2789 2596.3747 3608.9589 5552.5061 9.5896 -90877.3252 2349.7852 0.0000 0.0000 0.0000 -76760.1107 0.0000 -76760.1107 -76760.1107 0.0000 -4276.8117 -4261.4058 329585.6008 -4276.8117 -4261.4058 LINE MINIMIZER REDUCING GRADIENT FROM 5258.23 TO 5.25823 PRESSURE: 2790 -4391.24 -64.9481 -55.0256 -64.9481 -4456.87 18.2912 -55.0256 18.2912 -3938.73 GPRESSURE: 2790 -4388.19 -68.8312 -52.6931 -64.3257 -4458.1 16.7174 -58.2511 19.5706 -3942.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2590.4052 3607.2417 5552.3367 9.4940 -90871.6912 2349.6888 0.0000 0.0000 0.0000 -76762.5249 0.0000 -76762.5249 -76762.5249 0.0000 -4262.2817 -4262.9906 329585.6008 -4262.2817 -4262.9906 PRESSURE: 2791 -4379.49 -66.1985 -53.217 -66.1985 -4438.6 17.5852 -53.217 17.5852 -3929.24 GPRESSURE: 2791 -4389.9 -69.6652 -50.1328 -65.1059 -4456.32 16.8972 -55.253 19.0059 -3948.05 ENERGY: 2791 2585.6926 3605.9079 5552.1933 9.4238 -90866.1476 2349.6870 0.0000 0.0000 0.0000 -76763.2429 0.0000 -76763.2429 -76763.2429 0.0000 -4249.1088 -4264.7566 329585.6008 -4249.1088 -4264.7566 PRESSURE: 2792 -4359.86 -68.5873 -49.7659 -68.5873 -4406.19 16.0865 -49.7659 16.0865 -3914.02 GPRESSURE: 2792 -4393.67 -71.2367 -45.0212 -66.5848 -4453.23 17.2792 -49.2528 17.8771 -3959.17 ENERGY: 2792 2580.0437 3604.3914 5551.9871 9.3607 -90855.2145 2349.9767 0.0000 0.0000 0.0000 -76759.4548 0.0000 -76759.4548 -76759.4548 0.0000 -4226.6888 -4268.6926 329585.6008 -4226.6888 -4268.6926 LINE MINIMIZER BRACKET: DX 0.000621242 0.00124248 DU -0.71799 3.78804 DUDX -2481.75 300.506 5895.4 PRESSURE: 2793 -4380.67 -66.059 -53.3996 -66.059 -4440.46 17.6509 -53.3996 17.6509 -3930.22 GPRESSURE: 2793 -4389.75 -69.5694 -50.3955 -65.0149 -4456.54 16.8719 -55.5622 19.0563 -3947.55 ENERGY: 2793 2586.1207 3606.0278 5552.2069 9.4299 -90866.7566 2349.6827 0.0000 0.0000 0.0000 -76763.2886 0.0000 -76763.2886 -76763.2886 0.0000 -4250.4535 -4264.6149 329585.6008 -4250.4535 -4264.6149 LINE MINIMIZER BRACKET: DX 0.000557143 6.4099e-05 DU -0.76371 0.04572 DUDX -2481.75 13.032 300.506 PRESSURE: 2794 -4381.67 -65.9578 -53.564 -65.9578 -4442.05 17.6972 -53.564 17.6972 -3931.01 GPRESSURE: 2794 -4389.58 -69.5063 -50.6287 -64.9545 -4456.69 16.836 -55.835 19.089 -3947.04 ENERGY: 2794 2586.5036 3606.1353 5552.2189 9.4354 -90867.2393 2349.6799 0.0000 0.0000 0.0000 -76763.2662 0.0000 -76763.2662 -76763.2662 0.0000 -4251.5785 -4264.4364 329585.6008 -4251.5785 -4264.4364 LINE MINIMIZER BRACKET: DX 5.57143e-05 6.4099e-05 DU -0.0223758 0.04572 DUDX -236.715 13.032 300.506 PRESSURE: 2795 -4380.78 -66.0514 -53.4157 -66.0514 -4440.63 17.6586 -53.4157 17.6586 -3930.31 GPRESSURE: 2795 -4389.74 -69.566 -50.4187 -65.0111 -4456.56 16.8714 -55.5889 19.0628 -3947.5 ENERGY: 2795 2586.1585 3606.0384 5552.2081 9.4304 -90866.8095 2349.6824 0.0000 0.0000 0.0000 -76763.2917 0.0000 -76763.2917 -76763.2917 0.0000 -4250.5710 -4264.6025 329585.6008 -4250.5710 -4264.6025 LINE MINIMIZER BRACKET: DX 5.01428e-05 5.57143e-06 DU -0.0254334 0.00305758 DUDX -236.715 -11.912 13.032 PRESSURE: 2796 -4380.77 -66.0503 -53.4135 -66.0503 -4440.61 17.6574 -53.4135 17.6574 -3930.3 GPRESSURE: 2796 -4389.75 -69.5645 -50.4158 -65.0098 -4456.56 16.8711 -55.5857 19.0616 -3947.51 ENERGY: 2796 2586.1547 3606.0374 5552.2080 9.4304 -90866.8063 2349.6824 0.0000 0.0000 0.0000 -76763.2934 0.0000 -76763.2934 -76763.2934 0.0000 -4250.5617 -4264.6061 329585.6008 -4250.5617 -4264.6061 LINE MINIMIZER BRACKET: DX 5.57143e-07 5.01428e-06 DU -0.00178782 0.00484539 DUDX -11.912 -9.39493 13.032 PRESSURE: 2797 -4380.76 -66.0507 -53.4114 -66.0507 -4440.6 17.6589 -53.4114 17.6589 -3930.29 GPRESSURE: 2797 -4389.75 -69.5645 -50.4131 -65.01 -4456.56 16.8732 -55.5828 19.0633 -3947.51 ENERGY: 2797 2586.1513 3606.0364 5552.2078 9.4303 -90866.8005 2349.6825 0.0000 0.0000 0.0000 -76763.2921 0.0000 -76763.2921 -76763.2921 0.0000 -4250.5499 -4264.6061 329585.6008 -4250.5499 -4264.6061 LINE MINIMIZER BRACKET: DX 5.57143e-07 5.01428e-07 DU -0.00178782 0.00131882 DUDX -11.912 -9.39493 -7.18046 PRESSURE: 2798 -4380.77 -66.0503 -53.4135 -66.0503 -4440.61 17.6574 -53.4135 17.6574 -3930.3 GPRESSURE: 2798 -4389.75 -69.5645 -50.4158 -65.0098 -4456.56 16.8711 -55.5857 19.0616 -3947.51 ENERGY: 2798 2586.1547 3606.0374 5552.2080 9.4304 -90866.8063 2349.6824 0.0000 0.0000 0.0000 -76763.2934 0.0000 -76763.2934 -76763.2934 0.0000 -4250.5617 -4264.6061 329585.6008 -4250.5617 -4264.6061 LINE MINIMIZER REDUCING GRADIENT FROM 5074.96 TO 5.07496 PRESSURE: 2799 -4383.58 -63.1964 -56.9916 -63.1964 -4444.62 19.264 -56.9916 19.264 -3937.79 GPRESSURE: 2799 -4388.17 -65.5887 -51.7496 -62.4775 -4455.31 19.0917 -56.7744 20.5283 -3948.16 ENERGY: 2799 2587.4573 3606.4216 5552.0578 9.3572 -90870.6337 2349.7450 0.0000 0.0000 0.0000 -76765.5949 0.0000 -76765.5949 -76765.5949 0.0000 -4255.3284 -4263.8797 329585.6008 -4255.3284 -4263.8797 PRESSURE: 2800 -4387.58 -60.2172 -60.6074 -60.2172 -4449.97 20.8166 -60.6074 20.8166 -3946.52 GPRESSURE: 2800 -4386.64 -61.4734 -53.0483 -59.8169 -4454.24 21.2864 -57.9385 21.9654 -3948.99 TIMING: 2800 CPU: 28.3899, 0.0105177/step Wall: 28.3899, 0.0105177/step, 0.00350589 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 2590.1077 3607.1761 5551.9347 9.3157 -90874.5073 2349.8969 0.0000 0.0000 0.0000 -76766.0764 0.0000 -76766.0764 -76766.0764 0.0000 -4261.3548 -4263.2871 329585.6008 -4261.3548 -4263.2871 PRESSURE: 2801 -4399.53 -54.2788 -67.8636 -54.2788 -4464.36 23.6991 -67.8636 23.6991 -3968.06 GPRESSURE: 2801 -4384.04 -53.2273 -55.4681 -54.4737 -4452.37 25.5558 -60.0782 24.7438 -3951.47 ENERGY: 2801 2599.4703 3609.7962 5551.7700 9.3278 -90882.5072 2350.4791 0.0000 0.0000 0.0000 -76761.6637 0.0000 -76761.6637 -76761.6637 0.0000 -4277.3154 -4262.6257 329585.6008 -4277.3154 -4262.6257 LINE MINIMIZER BRACKET: DX 0.000629518 0.00125904 DU -0.481503 4.41264 DUDX -2214.94 655.244 6439.17 PRESSURE: 2802 -4386.52 -60.9295 -59.7599 -60.9295 -4448.61 20.4917 -59.7599 20.4917 -3944.35 GPRESSURE: 2802 -4386.95 -62.4515 -52.7405 -60.4576 -4454.46 20.8083 -57.6647 21.6642 -3948.74 ENERGY: 2802 2589.3764 3606.9691 5551.9606 9.3224 -90873.5848 2349.8538 0.0000 0.0000 0.0000 -76766.1024 0.0000 -76766.1024 -76766.1024 0.0000 -4259.8238 -4263.3824 329585.6008 -4259.8238 -4263.3824 LINE MINIMIZER BRACKET: DX 0.000484288 0.00014523 DU -0.507517 0.0260145 DUDX -2214.94 -7.93958 655.244 PRESSURE: 2803 -4386.63 -60.8515 -59.8396 -60.8515 -4448.74 20.5226 -59.8396 20.5226 -3944.57 GPRESSURE: 2803 -4386.92 -62.3468 -52.7661 -60.3875 -4454.44 20.8541 -57.6872 21.6924 -3948.77 ENERGY: 2803 2589.4463 3606.9889 5551.9580 9.3217 -90873.6811 2349.8579 0.0000 0.0000 0.0000 -76766.1083 0.0000 -76766.1083 -76766.1083 0.0000 -4259.9787 -4263.3778 329585.6008 -4259.9787 -4263.3778 LINE MINIMIZER BRACKET: DX 1.4523e-05 0.000130707 DU -0.00589596 0.0319105 DUDX -7.93958 58.3369 655.244 PRESSURE: 2804 -4386.61 -60.8628 -59.8328 -60.8628 -4448.72 20.5181 -59.8328 20.5181 -3944.54 GPRESSURE: 2804 -4386.92 -62.3611 -52.7647 -60.3979 -4454.43 20.8482 -57.6861 21.6883 -3948.76 ENERGY: 2804 2589.4393 3606.9870 5551.9582 9.3218 -90873.6673 2349.8575 0.0000 0.0000 0.0000 -76766.1036 0.0000 -76766.1036 -76766.1036 0.0000 -4259.9583 -4263.3734 329585.6008 -4259.9583 -4263.3734 LINE MINIMIZER BRACKET: DX 1.4523e-06 0.000130707 DU -0.00469605 0.0319105 DUDX 51.701 58.3369 655.244 PRESSURE: 2805 -4386.63 -60.8515 -59.8396 -60.8515 -4448.74 20.5226 -59.8396 20.5226 -3944.57 GPRESSURE: 2805 -4386.92 -62.3468 -52.7661 -60.3875 -4454.44 20.8541 -57.6872 21.6924 -3948.77 ENERGY: 2805 2589.4463 3606.9889 5551.9580 9.3217 -90873.6811 2349.8579 0.0000 0.0000 0.0000 -76766.1083 0.0000 -76766.1083 -76766.1083 0.0000 -4259.9787 -4263.3778 329585.6008 -4259.9787 -4263.3778 LINE MINIMIZER REDUCING GRADIENT FROM 4837.06 TO 4.83706 PRESSURE: 2806 -4402.75 -63.7511 -57.2586 -63.7511 -4468.59 20.812 -57.2586 20.812 -3948.74 GPRESSURE: 2806 -4391.47 -64.0026 -51.1525 -63.0543 -4458.82 19.9087 -56.4757 20.5657 -3940.54 ENERGY: 2806 2594.5269 3608.2052 5551.8757 9.3333 -90882.4556 2350.1316 0.0000 0.0000 0.0000 -76768.3829 0.0000 -76768.3829 -76768.3829 0.0000 -4273.3641 -4263.6087 329585.6008 -4273.3641 -4263.6087 PRESSURE: 2807 -4420.05 -66.7279 -54.7693 -66.7279 -4489.76 21.072 -54.7693 21.072 -3954.1 GPRESSURE: 2807 -4396.07 -65.7302 -49.5549 -65.7968 -4463.43 18.97 -55.2874 19.45 -3932.5 ENERGY: 2807 2600.8280 3609.7603 5551.8142 9.3675 -90891.3103 2350.4877 0.0000 0.0000 0.0000 -76769.0526 0.0000 -76769.0526 -76769.0526 0.0000 -4287.9715 -4264.0026 329585.6008 -4287.9715 -4264.0026 PRESSURE: 2808 -4458.44 -72.8652 -50.0448 -72.8652 -4535.4 21.6178 -50.0448 21.6178 -3968.19 GPRESSURE: 2808 -4405.76 -69.3409 -46.3874 -71.4478 -4472.72 17.2826 -52.9679 17.3916 -3916.81 ENERGY: 2808 2617.1077 3613.8870 5551.7528 9.5019 -90909.1183 2351.4592 0.0000 0.0000 0.0000 -76765.4097 0.0000 -76765.4097 -76765.4097 0.0000 -4320.6786 -4265.0983 329585.6008 -4320.6786 -4265.0983 LINE MINIMIZER BRACKET: DX 0.000632355 0.00126471 DU -0.669746 3.64288 DUDX -2279.57 286.457 5459.5 PRESSURE: 2809 -4418.09 -66.3963 -55.0372 -66.3963 -4487.42 21.0565 -55.0372 21.0565 -3953.44 GPRESSURE: 2809 -4395.52 -65.532 -49.7316 -65.4896 -4462.9 19.0794 -55.4213 19.5781 -3933.32 ENERGY: 2809 2600.0992 3609.5787 5551.8198 9.3628 -90890.3292 2350.4458 0.0000 0.0000 0.0000 -76769.0230 0.0000 -76769.0230 -76769.0230 0.0000 -4286.3179 -4263.9131 329585.6008 -4286.3179 -4263.9131 LINE MINIMIZER BRACKET: DX 6.73099e-05 0.00126471 DU -0.0295939 3.64288 DUDX 12.8742 286.457 5459.5 PRESSURE: 2810 -4420.05 -66.7279 -54.7693 -66.7279 -4489.76 21.072 -54.7693 21.072 -3954.1 GPRESSURE: 2810 -4396.07 -65.7302 -49.5549 -65.7968 -4463.43 18.97 -55.2874 19.45 -3932.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2600.8280 3609.7603 5551.8142 9.3675 -90891.3103 2350.4877 0.0000 0.0000 0.0000 -76769.0526 0.0000 -76769.0526 -76769.0526 0.0000 -4287.9715 -4264.0026 329585.6008 -4287.9715 -4264.0026 LINE MINIMIZER REDUCING GRADIENT FROM 5687.05 TO 5.68705 PRESSURE: 2811 -4413.93 -64.8422 -55.1353 -64.8422 -4480.38 19.8957 -55.1353 19.8957 -3961.9 GPRESSURE: 2811 -4396.45 -63.7382 -51.991 -63.1455 -4459.14 18.0467 -57.303 18.7981 -3942.98 ENERGY: 2811 2598.5758 3609.9179 5551.7453 9.4516 -90891.7696 2350.8170 0.0000 0.0000 0.0000 -76771.2621 0.0000 -76771.2621 -76771.2621 0.0000 -4285.4041 -4266.1911 329585.6008 -4285.4041 -4266.1911 PRESSURE: 2812 -4409.35 -62.9781 -55.5585 -62.9781 -4472.55 18.6433 -55.5585 18.6433 -3971.11 GPRESSURE: 2812 -4397.04 -61.749 -54.395 -60.5106 -4455.1 17.0943 -59.2816 18.1081 -3953.7 ENERGY: 2812 2597.8063 3610.4784 5551.6958 9.5569 -90892.3514 2351.2502 0.0000 0.0000 0.0000 -76771.5638 0.0000 -76771.5638 -76771.5638 0.0000 -4284.3392 -4268.6105 329585.6008 -4284.3392 -4268.6105 PRESSURE: 2813 -4404.82 -59.3665 -56.6298 -59.3665 -4461.09 16.2479 -56.6298 16.2479 -3993.62 GPRESSURE: 2813 -4398.81 -57.8281 -59.1318 -55.301 -4447.3 15.4434 -63.1635 16.9748 -3975.7 ENERGY: 2813 2600.7414 3612.8087 5551.6553 9.8322 -90893.7194 2352.4499 0.0000 0.0000 0.0000 -76766.2319 0.0000 -76766.2319 -76766.2319 0.0000 -4286.5131 -4273.9376 329585.6008 -4286.5131 -4273.9376 LINE MINIMIZER BRACKET: DX 0.000564059 0.00112812 DU -0.301683 5.33191 DUDX -2239.7 1226.15 8241.95 PRESSURE: 2814 -4410.81 -63.6183 -55.3917 -63.6183 -4475.18 19.0878 -55.3917 19.0878 -3967.78 GPRESSURE: 2814 -4396.84 -62.4334 -53.5504 -61.4222 -4456.56 17.4288 -58.5864 18.3517 -3949.98 ENERGY: 2814 2597.9057 3610.2375 5551.7108 9.5178 -90892.1766 2351.0873 0.0000 0.0000 0.0000 -76771.7174 0.0000 -76771.7174 -76771.7174 0.0000 -4284.5885 -4267.7902 329585.6008 -4284.5885 -4267.7902 LINE MINIMIZER BRACKET: DX 0.000367686 0.000196373 DU -0.455328 0.153644 DUDX -2239.7 17.1219 1226.15 PRESSURE: 2815 -4411.06 -63.7512 -55.3755 -63.7512 -4475.68 19.1681 -55.3755 19.1681 -3967.17 GPRESSURE: 2815 -4396.77 -62.5755 -53.4057 -61.6039 -4456.82 17.4882 -58.4688 18.3949 -3949.27 ENERGY: 2815 2597.9443 3610.1978 5551.7139 9.5108 -90892.1312 2351.0582 0.0000 0.0000 0.0000 -76771.7061 0.0000 -76771.7061 -76771.7061 0.0000 -4284.6386 -4267.6229 329585.6008 -4284.6386 -4267.6229 LINE MINIMIZER BRACKET: DX 3.67686e-05 0.000196373 DU -0.0113213 0.153644 DUDX -209.006 17.1219 1226.15 PRESSURE: 2816 -4410.83 -63.6304 -55.3897 -63.6304 -4475.23 19.0995 -55.3897 19.0995 -3967.72 GPRESSURE: 2816 -4396.83 -62.4465 -53.5354 -61.4392 -4456.58 17.4387 -58.5741 18.3591 -3949.9 ENERGY: 2816 2597.9092 3610.2335 5551.7111 9.5171 -90892.1719 2351.0844 0.0000 0.0000 0.0000 -76771.7166 0.0000 -76771.7166 -76771.7166 0.0000 -4284.5931 -4267.7733 329585.6008 -4284.5931 -4267.7733 LINE MINIMIZER BRACKET: DX 3.67686e-06 0.000196373 DU -0.000831314 0.153644 DUDX -5.47971 17.1219 1226.15 LINE MINIMIZER REDUCING GRADIENT FROM 5021.63 TO 5.02163 PRESSURE: 2817 -4388.8 -64.7898 -53.9206 -64.7898 -4450.35 19.1613 -53.9206 19.1613 -3946.1 GPRESSURE: 2817 -4394.99 -63.5593 -52.0063 -62.1437 -4453.92 19.4437 -55.5022 20.5501 -3948.9 ENERGY: 2817 2590.6424 3608.7782 5551.6418 9.5686 -90885.3143 2350.8431 0.0000 0.0000 0.0000 -76773.8402 0.0000 -76773.8402 -76773.8402 0.0000 -4261.7481 -4265.9341 329585.6008 -4261.7481 -4265.9341 PRESSURE: 2818 -4368.15 -65.9567 -52.4966 -65.9567 -4426.78 19.2158 -52.4966 19.2158 -3925.76 GPRESSURE: 2818 -4393.38 -64.6433 -50.4663 -62.8273 -4451.47 21.4903 -52.4232 22.7894 -3948.13 ENERGY: 2818 2584.7870 3607.6752 5551.5930 9.6495 -90878.5957 2350.6955 0.0000 0.0000 0.0000 -76774.1955 0.0000 -76774.1955 -76774.1955 0.0000 -4240.2307 -4264.3269 329585.6008 -4240.2307 -4264.3269 PRESSURE: 2819 -4330.55 -68.4161 -49.8771 -68.4161 -4383.23 19.2246 -49.8771 19.2246 -3888.81 GPRESSURE: 2819 -4390.39 -66.8286 -47.4281 -64.2267 -4446.89 25.6672 -46.2946 27.3511 -3947.18 ENERGY: 2819 2577.3191 3606.5242 5551.5574 9.8989 -90865.3160 2350.7005 0.0000 0.0000 0.0000 -76769.3159 0.0000 -76769.3159 -76769.3159 0.0000 -4200.8623 -4261.4883 329585.6008 -4200.8623 -4261.4883 LINE MINIMIZER BRACKET: DX 0.000614492 0.00122898 DU -0.355311 4.87964 DUDX -2033.21 963.812 7005.18 PRESSURE: 2820 -4374.47 -65.5962 -52.9607 -65.5962 -4434.03 19.1912 -52.9607 19.1912 -3931.95 GPRESSURE: 2820 -4393.88 -64.3096 -50.9746 -62.6192 -4452.24 20.839 -53.4117 22.0769 -3948.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2586.4652 3607.9821 5551.6060 9.6210 -90880.6870 2350.7313 0.0000 0.0000 0.0000 -76774.2813 0.0000 -76774.2813 -76774.2813 0.0000 -4246.8206 -4264.8122 329585.6008 -4246.8206 -4264.8122 LINE MINIMIZER BRACKET: DX 0.000422455 0.000192037 DU -0.441118 0.0858069 DUDX -2033.21 25.8143 963.812 PRESSURE: 2821 -4375.87 -65.5189 -53.0734 -65.5189 -4435.62 19.1768 -53.0734 19.1768 -3933.33 GPRESSURE: 2821 -4393.97 -64.2382 -51.0965 -62.5779 -4452.39 20.6879 -53.6396 21.9126 -3948.36 ENERGY: 2821 2586.8529 3608.0542 5551.6092 9.6152 -90881.1373 2350.7405 0.0000 0.0000 0.0000 -76774.2654 0.0000 -76774.2654 -76774.2654 0.0000 -4248.2741 -4264.9084 329585.6008 -4248.2741 -4264.9084 LINE MINIMIZER BRACKET: DX 4.22455e-05 0.000192037 DU -0.0159296 0.0858069 DUDX -180.169 25.8143 963.812 PRESSURE: 2822 -4374.61 -65.5907 -52.9724 -65.5907 -4434.19 19.1972 -52.9724 19.1972 -3932.09 GPRESSURE: 2822 -4393.89 -64.305 -50.9872 -62.6176 -4452.25 20.8315 -53.4351 22.0678 -3948.32 ENERGY: 2822 2586.5037 3607.9892 5551.6064 9.6204 -90880.7293 2350.7322 0.0000 0.0000 0.0000 -76774.2773 0.0000 -76774.2773 -76774.2773 0.0000 -4246.9624 -4264.8188 329585.6008 -4246.9624 -4264.8188 LINE MINIMIZER BRACKET: DX 4.22455e-06 0.000192037 DU -0.00397348 0.0858069 DUDX 5.18123 25.8143 963.812 PRESSURE: 2823 -4374.47 -65.5962 -52.9607 -65.5962 -4434.03 19.1912 -52.9607 19.1912 -3931.95 GPRESSURE: 2823 -4393.88 -64.3096 -50.9747 -62.6192 -4452.24 20.839 -53.4117 22.0769 -3948.32 ENERGY: 2823 2586.4652 3607.9821 5551.6060 9.6210 -90880.6870 2350.7313 0.0000 0.0000 0.0000 -76774.2813 0.0000 -76774.2813 -76774.2813 0.0000 -4246.8206 -4264.8122 329585.6008 -4246.8206 -4264.8122 LINE MINIMIZER REDUCING GRADIENT FROM 4596.03 TO 4.59603 PRESSURE: 2824 -4378.56 -67.3273 -51.3215 -67.3273 -4434.41 20.2514 -51.3215 20.2514 -3924.66 GPRESSURE: 2824 -4396.16 -65.6614 -48.5441 -64.6534 -4452.65 20.9586 -51.0901 21.8324 -3942.31 ENERGY: 2824 2586.3324 3607.9451 5551.5322 9.6468 -90882.9491 2350.9921 0.0000 0.0000 0.0000 -76776.5006 0.0000 -76776.5006 -76776.5006 0.0000 -4245.8763 -4263.7032 329585.6008 -4245.8763 -4263.7032 PRESSURE: 2825 -4383.64 -69.1193 -49.889 -69.1193 -4435.91 21.3218 -49.889 21.3218 -3918.45 GPRESSURE: 2825 -4398.39 -67.038 -46.2513 -66.7137 -4453.15 21.1316 -48.8948 21.6493 -3936.46 ENERGY: 2825 2587.2009 3608.2297 5551.4758 9.7030 -90885.2357 2351.3435 0.0000 0.0000 0.0000 -76777.2828 0.0000 -76777.2828 -76777.2828 0.0000 -4245.9987 -4262.6673 329585.6008 -4245.9987 -4262.6673 PRESSURE: 2826 -4397.44 -72.7813 -47.1531 -72.7813 -4442.25 23.4627 -47.1531 23.4627 -3909.04 GPRESSURE: 2826 -4403.35 -69.7437 -41.5496 -70.7924 -4454.5 21.6042 -44.3724 21.3984 -3924.97 ENERGY: 2826 2591.9541 3609.7629 5551.4160 9.9065 -90890.0077 2352.3361 0.0000 0.0000 0.0000 -76774.6320 0.0000 -76774.6320 -76774.6320 0.0000 -4249.5805 -4260.9420 329585.6008 -4249.5805 -4260.9420 LINE MINIMIZER BRACKET: DX 0.000630409 0.00126082 DU -0.782211 2.65074 DUDX -2378.36 -150.126 4358.39 PRESSURE: 2827 -4384.8 -69.4764 -49.6058 -69.4764 -4436.3 21.5717 -49.6058 21.5717 -3917.31 GPRESSURE: 2827 -4398.85 -67.3049 -45.7877 -67.1186 -4453.22 21.2069 -48.4493 21.652 -3935.29 ENERGY: 2827 2587.4949 3608.3252 5551.4666 9.7179 -90885.6814 2351.4250 0.0000 0.0000 0.0000 -76777.2517 0.0000 -76777.2517 -76777.2517 0.0000 -4246.1339 -4262.4522 329585.6008 -4246.1339 -4262.4522 LINE MINIMIZER BRACKET: DX 0.000630409 0.000126082 DU -0.782211 0.0311309 DUDX -2378.36 -150.126 297.296 PRESSURE: 2828 -4383.87 -69.1793 -49.8232 -69.1793 -4435.98 21.3593 -49.8232 21.3593 -3918.24 GPRESSURE: 2828 -4398.48 -67.0819 -46.1499 -66.7829 -4453.17 21.1361 -48.7976 21.6397 -3936.25 ENERGY: 2828 2587.2534 3608.2468 5551.4740 9.7058 -90885.3273 2351.3586 0.0000 0.0000 0.0000 -76777.2887 0.0000 -76777.2887 -76777.2887 0.0000 -4246.0296 -4262.6349 329585.6008 -4246.0296 -4262.6349 LINE MINIMIZER BRACKET: DX 2.38368e-05 0.000102245 DU -0.00592066 0.0370516 DUDX -150.126 -65.5736 297.296 PRESSURE: 2829 -4383.96 -69.2145 -49.8018 -69.2145 -4436.01 21.3774 -49.8018 21.3774 -3918.16 GPRESSURE: 2829 -4398.52 -67.1091 -46.1141 -66.8217 -4453.17 21.1397 -48.7633 21.6375 -3936.17 ENERGY: 2829 2587.2763 3608.2542 5551.4733 9.7069 -90885.3644 2351.3652 0.0000 0.0000 0.0000 -76777.2885 0.0000 -76777.2885 -76777.2885 0.0000 -4246.0409 -4262.6187 329585.6008 -4246.0409 -4262.6187 LINE MINIMIZER BRACKET: DX 2.38368e-05 1.02245e-05 DU -0.00592066 0.000238089 DUDX -150.126 -65.5736 -29.3015 PRESSURE: 2830 -4383.87 -69.1793 -49.8232 -69.1793 -4435.98 21.3593 -49.8232 21.3593 -3918.24 GPRESSURE: 2830 -4398.48 -67.0819 -46.1499 -66.7829 -4453.17 21.1361 -48.7976 21.6397 -3936.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2587.2534 3608.2468 5551.4740 9.7058 -90885.3273 2351.3586 0.0000 0.0000 0.0000 -76777.2887 0.0000 -76777.2887 -76777.2887 0.0000 -4246.0296 -4262.6349 329585.6008 -4246.0296 -4262.6349 LINE MINIMIZER REDUCING GRADIENT FROM 5121.21 TO 5.12121 PRESSURE: 2831 -4402.72 -66.0675 -52.2252 -66.0675 -4458.69 22.0168 -52.2252 22.0168 -3948.54 GPRESSURE: 2831 -4398.76 -64.0608 -49.0412 -63.9272 -4456.78 21.012 -51.9491 21.4473 -3947.51 ENERGY: 2831 2592.6460 3609.7742 5551.4039 9.7064 -90895.4152 2352.3126 0.0000 0.0000 0.0000 -76779.5722 0.0000 -76779.5722 -76779.5722 0.0000 -4269.9840 -4267.6815 329585.6008 -4269.9840 -4267.6815 PRESSURE: 2832 -4422.78 -62.9802 -54.7093 -62.9802 -4482.5 22.5908 -54.7093 22.5908 -3979.88 GPRESSURE: 2832 -4399.08 -61.0047 -51.9145 -61.038 -4460.39 20.8432 -55.0756 21.2045 -3958.79 ENERGY: 2832 2599.2696 3611.6539 5551.3541 9.7240 -90905.4782 2353.3710 0.0000 0.0000 0.0000 -76780.1056 0.0000 -76780.1056 -76780.1056 0.0000 -4295.0518 -4272.7551 329585.6008 -4295.0518 -4272.7551 PRESSURE: 2833 -4466.9 -56.9869 -60.1206 -56.9869 -4533.74 23.844 -60.1206 23.844 -4045.98 GPRESSURE: 2833 -4400.24 -54.8893 -57.784 -55.2652 -4468.01 20.7445 -61.407 20.9458 -3981.72 ENERGY: 2833 2616.2416 3616.4702 5551.3163 9.8114 -90925.8294 2355.8238 0.0000 0.0000 0.0000 -76776.1662 0.0000 -76776.1662 -76776.1662 0.0000 -4348.8723 -4283.3230 329585.6008 -4348.8723 -4283.3230 LINE MINIMIZER BRACKET: DX 0.000595277 0.00119055 DU -0.533429 3.93946 DUDX -2345.19 453.854 6143.78 PRESSURE: 2834 -4419.3 -63.4865 -54.2777 -63.4865 -4478.4 22.4932 -54.2777 22.4932 -3974.46 GPRESSURE: 2834 -4399 -61.5121 -51.4245 -61.5178 -4459.76 20.8663 -54.5432 21.2409 -3956.82 ENERGY: 2834 2598.0698 3611.3133 5551.3610 9.7198 -90903.7556 2353.1855 0.0000 0.0000 0.0000 -76780.1061 0.0000 -76780.1061 -76780.1061 0.0000 -4290.7217 -4271.8610 329585.6008 -4290.7217 -4271.8610 LINE MINIMIZER BRACKET: DX 0.000495211 0.000100066 DU -0.533858 0.000428204 DUDX -2345.19 -18.369 453.854 LINE MINIMIZER REDUCING GRADIENT FROM 5857.27 TO 5.85727 PRESSURE: 2835 -4426.96 -62.4582 -51.8683 -62.4582 -4483.26 23.9786 -51.8683 23.9786 -3972.36 GPRESSURE: 2835 -4402.74 -60.4336 -49.562 -60.657 -4459.38 23.1231 -51.8968 24.1219 -3951.53 ENERGY: 2835 2599.4896 3611.4569 5551.3235 9.6085 -90908.0875 2353.7321 0.0000 0.0000 0.0000 -76782.4769 0.0000 -76782.4769 -76782.4769 0.0000 -4294.1919 -4271.2178 329585.6008 -4294.1919 -4271.2178 PRESSURE: 2836 -4436.03 -61.4804 -49.6654 -61.4804 -4489.28 25.5174 -49.6654 25.5174 -3971.5 GPRESSURE: 2836 -4406.54 -59.3244 -47.7911 -59.7651 -4458.89 25.4686 -49.3158 27.0861 -3946.28 ENERGY: 2836 2602.2655 3611.9591 5551.3102 9.5244 -90912.3767 2354.4020 0.0000 0.0000 0.0000 -76782.9155 0.0000 -76782.9155 -76782.9155 0.0000 -4298.9373 -4270.5685 329585.6008 -4298.9373 -4270.5685 PRESSURE: 2837 -4458.71 -59.727 -45.6485 -59.727 -4505.62 28.6881 -45.6485 28.6881 -3973.95 GPRESSURE: 2837 -4414.59 -57.0588 -44.2429 -57.9352 -4458.47 30.3874 -44.105 33.2123 -3936.23 ENERGY: 2837 2611.9208 3614.0387 5551.3551 9.4365 -90921.2680 2356.1413 0.0000 0.0000 0.0000 -76778.3756 0.0000 -76778.3756 -76778.3756 0.0000 -4312.7624 -4269.7633 329585.6008 -4312.7624 -4269.7633 LINE MINIMIZER BRACKET: DX 0.000549758 0.00109952 DU -0.438626 4.53996 DUDX -2561.96 758.318 7519.41 PRESSURE: 2838 -4433.71 -61.7082 -50.2305 -61.7082 -4487.69 25.1561 -50.2305 25.1561 -3971.56 GPRESSURE: 2838 -4405.63 -59.5944 -48.2628 -59.9798 -4459.01 24.9061 -49.9872 26.3745 -3947.53 ENERGY: 2838 2601.4639 3611.8037 5551.3112 9.5424 -90911.3291 2354.2271 0.0000 0.0000 0.0000 -76782.9808 0.0000 -76782.9808 -76782.9808 0.0000 -4297.6560 -4270.7204 329585.6008 -4297.6560 -4270.7204 LINE MINIMIZER BRACKET: DX 0.00041581 0.000133948 DU -0.50394 0.065314 DUDX -2561.96 -53.514 758.318 PRESSURE: 2839 -4433.94 -61.6839 -50.17 -61.6839 -4487.83 25.1915 -50.17 25.1915 -3971.56 GPRESSURE: 2839 -4405.72 -59.566 -48.2114 -59.9564 -4458.98 24.9613 -49.9169 26.4454 -3947.41 ENERGY: 2839 2601.5404 3611.8183 5551.3110 9.5405 -90911.4313 2354.2442 0.0000 0.0000 0.0000 -76782.9768 0.0000 -76782.9768 -76782.9768 0.0000 -4297.7777 -4270.7019 329585.6008 -4297.7777 -4270.7019 LINE MINIMIZER BRACKET: DX 0.00041581 1.33948e-05 DU -0.50394 0.00400248 DUDX -2561.96 -53.514 27.512 PRESSURE: 2840 -4433.73 -61.7064 -50.2251 -61.7064 -4487.7 25.1621 -50.2251 25.1621 -3971.56 GPRESSURE: 2840 -4405.64 -59.5922 -48.2585 -59.9781 -4459 24.9143 -49.9808 26.3841 -3947.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2601.4715 3611.8052 5551.3112 9.5422 -90911.3369 2354.2288 0.0000 0.0000 0.0000 -76782.9781 0.0000 -76782.9781 -76782.9781 0.0000 -4297.6654 -4270.7158 329585.6008 -4297.6654 -4270.7158 LINE MINIMIZER BRACKET: DX 0.00041581 1.33948e-06 DU -0.50394 0.00271607 DUDX -2561.96 -53.514 -45.3678 PRESSURE: 2841 -4433.71 -61.7082 -50.2305 -61.7082 -4487.69 25.1561 -50.2305 25.1561 -3971.56 GPRESSURE: 2841 -4405.63 -59.5944 -48.2628 -59.9798 -4459.01 24.9062 -49.9872 26.3745 -3947.53 ENERGY: 2841 2601.4639 3611.8037 5551.3112 9.5424 -90911.3291 2354.2271 0.0000 0.0000 0.0000 -76782.9809 0.0000 -76782.9809 -76782.9809 0.0000 -4297.6560 -4270.7205 329585.6008 -4297.6560 -4270.7205 LINE MINIMIZER REDUCING GRADIENT FROM 4757.22 TO 4.75722 PRESSURE: 2842 -4410.41 -60.1698 -51.9927 -60.1698 -4458.86 24.6659 -51.9927 24.6659 -3948.21 GPRESSURE: 2842 -4401.35 -58.6265 -49.3377 -59.2865 -4451.08 24.8201 -51.2835 26.6925 -3943.32 ENERGY: 2842 2593.9801 3609.6754 5551.2903 9.4644 -90903.8526 2354.3702 0.0000 0.0000 0.0000 -76785.0723 0.0000 -76785.0723 -76785.0723 0.0000 -4272.4955 -4265.2530 329585.6008 -4272.4955 -4265.2530 PRESSURE: 2843 -4388.53 -58.6716 -54.0229 -58.6716 -4431.27 24.2251 -54.0229 24.2251 -3925.8 GPRESSURE: 2843 -4397.35 -57.6402 -50.5872 -58.5656 -4443.35 24.8284 -52.7358 27.0952 -3939.07 ENERGY: 2843 2587.5555 3607.8682 5551.2979 9.4182 -90896.4586 2354.6188 0.0000 0.0000 0.0000 -76785.6999 0.0000 -76785.6999 -76785.6999 0.0000 -4248.5326 -4259.9211 329585.6008 -4248.5326 -4259.9211 PRESSURE: 2844 -4348.43 -56.0115 -58.194 -56.0115 -4379.57 23.2756 -58.194 23.2756 -3884.23 GPRESSURE: 2844 -4389.57 -55.7887 -52.8704 -57.2594 -4428.21 24.9061 -55.3732 27.9755 -3930.81 ENERGY: 2844 2577.8907 3605.2168 5551.3976 9.4219 -90881.8218 2355.4526 0.0000 0.0000 0.0000 -76782.4421 0.0000 -76782.4421 -76782.4421 0.0000 -4204.0795 -4249.5302 329585.6008 -4204.0795 -4249.5302 LINE MINIMIZER BRACKET: DX 0.000606563 0.00121313 DU -0.627605 3.25781 DUDX -2296.17 174.932 5172.45 PRESSURE: 2845 -4390.63 -58.8309 -53.8202 -58.8309 -4433.98 24.2778 -53.8202 24.2778 -3927.97 GPRESSURE: 2845 -4397.71 -57.7514 -50.4663 -58.6505 -4444.11 24.8338 -52.5973 27.0627 -3939.47 ENERGY: 2845 2588.1503 3608.0345 5551.2959 9.4214 -90897.1791 2354.5891 0.0000 0.0000 0.0000 -76785.6880 0.0000 -76785.6880 -76785.6880 0.0000 -4250.8573 -4260.4306 329585.6008 -4250.8573 -4260.4306 LINE MINIMIZER BRACKET: DX 6.06563e-05 0.00121313 DU -0.0118821 3.25781 DUDX -72.689 174.932 5172.45 PRESSURE: 2846 -4389.02 -58.7053 -53.9745 -58.7053 -4431.9 24.2353 -53.9745 24.2353 -3926.3 GPRESSURE: 2846 -4397.43 -57.6624 -50.5577 -58.581 -4443.52 24.8276 -52.7029 27.0851 -3939.15 ENERGY: 2846 2587.6949 3607.9071 5551.2974 9.4190 -90896.6228 2354.6117 0.0000 0.0000 0.0000 -76785.6927 0.0000 -76785.6927 -76785.6927 0.0000 -4249.0731 -4260.0343 329585.6008 -4249.0731 -4260.0343 LINE MINIMIZER BRACKET: DX 1.43069e-05 0.00121313 DU -0.00716342 3.25781 DUDX 116.503 174.932 5172.45 PRESSURE: 2847 -4388.53 -58.6716 -54.0229 -58.6716 -4431.27 24.2251 -54.0229 24.2251 -3925.8 GPRESSURE: 2847 -4397.35 -57.6402 -50.5872 -58.5656 -4443.35 24.8284 -52.7358 27.0952 -3939.07 ENERGY: 2847 2587.5555 3607.8682 5551.2979 9.4182 -90896.4586 2354.6188 0.0000 0.0000 0.0000 -76785.6999 0.0000 -76785.6999 -76785.6999 0.0000 -4248.5326 -4259.9211 329585.6008 -4248.5326 -4259.9211 LINE MINIMIZER REDUCING GRADIENT FROM 4470.58 TO 4.47058 PRESSURE: 2848 -4384.16 -59.4855 -52.4597 -59.4855 -4430.63 25.8975 -52.4597 25.8975 -3928.18 GPRESSURE: 2848 -4394.27 -59.71 -48.6469 -60.382 -4445.49 26.1542 -50.9163 27.9564 -3944.26 ENERGY: 2848 2586.5177 3607.1709 5551.1889 9.4487 -90897.0647 2355.2080 0.0000 0.0000 0.0000 -76787.5305 0.0000 -76787.5305 -76787.5305 0.0000 -4247.6563 -4261.3405 329585.6008 -4247.6563 -4261.3405 PRESSURE: 2849 -4381.28 -60.2954 -51.0291 -60.2954 -4431.18 27.5356 -51.0291 27.5356 -3931.59 GPRESSURE: 2849 -4391.56 -61.7106 -46.7317 -62.1426 -4447.8 27.4824 -49.1067 28.8205 -3949.51 ENERGY: 2849 2586.7129 3606.8109 5551.0993 9.4959 -90897.7723 2355.8918 0.0000 0.0000 0.0000 -76787.7615 0.0000 -76787.7615 -76787.7615 0.0000 -4248.0152 -4262.9578 329585.6008 -4248.0152 -4262.9578 PRESSURE: 2850 -4379.08 -62.3912 -48.3158 -62.3912 -4435.41 30.7419 -48.3158 30.7419 -3941.83 GPRESSURE: 2850 -4386.3 -66.0205 -42.7157 -65.975 -4452.56 30.1645 -45.2436 30.577 -3960.45 TIMING: 2850 CPU: 28.8756, 0.00971276/step Wall: 28.8756, 0.00971274/step, 0.00310268 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850 2590.8257 3607.1019 5550.9781 9.6413 -90899.2121 2357.5605 0.0000 0.0000 0.0000 -76783.1046 0.0000 -76783.1046 -76783.1046 0.0000 -4252.1077 -4266.4377 329585.6008 -4252.1077 -4266.4377 LINE MINIMIZER BRACKET: DX 0.000602474 0.00120495 DU -0.231014 4.65688 DUDX -1730.75 1025.12 6610.33 PRESSURE: 2851 -4382.16 -60.0035 -51.5478 -60.0035 -4430.85 26.9438 -51.5478 26.9438 -3930.2 GPRESSURE: 2851 -4392.51 -60.9927 -47.4397 -61.5122 -4446.95 26.9999 -49.7781 28.5062 -3947.57 ENERGY: 2851 2586.4990 3606.9029 5551.1296 9.4768 -90897.4982 2355.6318 0.0000 0.0000 0.0000 -76787.8581 0.0000 -76787.8581 -76787.8581 0.0000 -4247.7359 -4262.3429 329585.6008 -4247.7359 -4262.3429 LINE MINIMIZER BRACKET: DX 0.00038324 0.000219233 DU -0.327616 0.0966015 DUDX -1730.75 20.0444 1025.12 PRESSURE: 2852 -4382.36 -59.9456 -51.6549 -59.9456 -4430.83 26.8295 -51.6549 26.8295 -3929.98 GPRESSURE: 2852 -4392.71 -60.8602 -47.5789 -61.3933 -4446.83 26.9044 -49.9107 28.4395 -3947.24 ENERGY: 2852 2586.4784 3606.9236 5551.1352 9.4737 -90897.4703 2355.5876 0.0000 0.0000 0.0000 -76787.8718 0.0000 -76787.8718 -76787.8718 0.0000 -4247.7257 -4262.2593 329585.6008 -4247.7257 -4262.2593 LINE MINIMIZER BRACKET: DX 0.000344916 3.8324e-05 DU -0.341354 0.0137376 DUDX -1730.75 -155.302 20.0444 PRESSURE: 2853 -4382.33 -59.9498 -51.6391 -59.9498 -4430.82 26.8513 -51.6391 26.8513 -3930.01 GPRESSURE: 2853 -4392.68 -60.8755 -47.558 -61.4066 -4446.84 26.924 -49.8912 28.4546 -3947.29 ENERGY: 2853 2586.4812 3606.9203 5551.1344 9.4742 -90897.4704 2355.5943 0.0000 0.0000 0.0000 -76787.8662 0.0000 -76787.8662 -76787.8662 0.0000 -4247.7222 -4262.2671 329585.6008 -4247.7222 -4262.2671 LINE MINIMIZER BRACKET: DX 0.000344916 5.79239e-06 DU -0.341354 0.0056894 DUDX -1730.75 -155.302 -128.797 PRESSURE: 2854 -4382.36 -59.9456 -51.6549 -59.9456 -4430.83 26.8295 -51.6549 26.8295 -3929.98 GPRESSURE: 2854 -4392.71 -60.8602 -47.5789 -61.3933 -4446.83 26.9044 -49.9107 28.4395 -3947.24 ENERGY: 2854 2586.4784 3606.9236 5551.1352 9.4737 -90897.4703 2355.5876 0.0000 0.0000 0.0000 -76787.8719 0.0000 -76787.8719 -76787.8719 0.0000 -4247.7257 -4262.2593 329585.6008 -4247.7257 -4262.2593 LINE MINIMIZER REDUCING GRADIENT FROM 4505.29 TO 4.50529 PRESSURE: 2855 -4400.68 -58.0421 -51.8946 -58.0421 -4449.2 27.847 -51.8946 27.847 -3937.84 GPRESSURE: 2855 -4394.31 -59.4277 -48.5193 -59.4578 -4447.69 27.5624 -49.9134 28.9336 -3939.41 ENERGY: 2855 2593.4038 3607.8081 5550.9590 9.4989 -90907.5995 2356.1617 0.0000 0.0000 0.0000 -76789.7681 0.0000 -76789.7681 -76789.7681 0.0000 -4262.5734 -4260.4700 329585.6008 -4262.5734 -4260.4700 PRESSURE: 2856 -4420.12 -56.2168 -52.276 -56.2168 -4468.65 28.7984 -52.276 28.7984 -3946.63 GPRESSURE: 2856 -4395.93 -58.0196 -49.5027 -57.5535 -4448.66 28.1579 -49.9268 29.3663 -3931.56 ENERGY: 2856 2601.6303 3609.0286 5550.8086 9.5463 -90917.6938 2356.8259 0.0000 0.0000 0.0000 -76789.8541 0.0000 -76789.8541 -76789.8541 0.0000 -4278.4679 -4258.7169 329585.6008 -4278.4679 -4258.7169 PRESSURE: 2857 -4462.95 -52.6762 -53.5014 -52.6762 -4510.89 30.5987 -53.5014 30.5987 -3967.65 GPRESSURE: 2857 -4399.83 -55.1539 -51.587 -53.7053 -4451.06 29.2766 -50.0136 30.1545 -3916.32 ENERGY: 2857 2622.0158 3612.4757 5550.5853 9.7059 -90938.1444 2358.4386 0.0000 0.0000 0.0000 -76784.9231 0.0000 -76784.9231 -76784.9231 0.0000 -4313.8297 -4255.7372 329585.6008 -4313.8297 -4255.7372 LINE MINIMIZER BRACKET: DX 0.000614084 0.00122817 DU -0.0859823 4.93096 DUDX -1686.37 1147.81 6886.4 PRESSURE: 2858 -4411.34 -57.0267 -52.0706 -57.0267 -4459.85 28.3809 -52.0706 28.3809 -3942.58 GPRESSURE: 2858 -4395.23 -58.649 -49.0444 -58.4038 -4448.22 27.8961 -49.9028 29.1798 -3935.04 ENERGY: 2858 2597.8032 3608.4433 5550.8724 9.5225 -90913.2016 2356.5185 0.0000 0.0000 0.0000 -76790.0418 0.0000 -76790.0418 -76790.0418 0.0000 -4271.2576 -4259.4962 329585.6008 -4271.2576 -4259.4962 LINE MINIMIZER BRACKET: DX 0.000340425 0.000273659 DU -0.273685 0.187703 DUDX -1686.37 -117.375 1147.81 PRESSURE: 2859 -4412.22 -56.946 -52.0969 -56.946 -4460.73 28.4259 -52.0969 28.4259 -3942.97 GPRESSURE: 2859 -4395.31 -58.587 -49.0965 -58.3194 -4448.28 27.9258 -49.9117 29.2022 -3934.68 ENERGY: 2859 2598.1742 3608.4988 5550.8658 9.5246 -90913.6542 2356.5484 0.0000 0.0000 0.0000 -76790.0423 0.0000 -76790.0423 -76790.0423 0.0000 -4271.9730 -4259.4216 329585.6008 -4271.9730 -4259.4216 LINE MINIMIZER BRACKET: DX 2.73659e-05 0.000246293 DU -0.000562642 0.188265 DUDX -117.375 8.98706 1147.81 PRESSURE: 2860 -4412.09 -56.9565 -52.0915 -56.9565 -4460.6 28.4167 -52.0915 28.4167 -3942.91 GPRESSURE: 2860 -4395.3 -58.5947 -49.0869 -58.3304 -4448.27 27.9189 -49.9086 29.1965 -3934.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2598.1177 3608.4903 5550.8668 9.5243 -90913.5888 2356.5439 0.0000 0.0000 0.0000 -76790.0458 0.0000 -76790.0458 -76790.0458 0.0000 -4271.8680 -4259.4370 329585.6008 -4271.8680 -4259.4370 LINE MINIMIZER BRACKET: DX 2.32041e-05 4.16182e-06 DU -0.00405004 0.0034874 DUDX -117.375 -10.2301 8.98706 PRESSURE: 2861 -4412.1 -56.9552 -52.0937 -56.9552 -4460.62 28.4187 -52.0937 28.4187 -3942.92 GPRESSURE: 2861 -4395.3 -58.5938 -49.0896 -58.3289 -4448.27 27.9207 -49.9105 29.1981 -3934.73 ENERGY: 2861 2598.1233 3608.4912 5550.8667 9.5243 -90913.5946 2356.5443 0.0000 0.0000 0.0000 -76790.0447 0.0000 -76790.0447 -76790.0447 0.0000 -4271.8776 -4259.4345 329585.6008 -4271.8776 -4259.4345 LINE MINIMIZER BRACKET: DX 2.32041e-05 4.16182e-07 DU -0.00405004 0.00108189 DUDX -117.375 -10.2301 -8.29584 PRESSURE: 2862 -4412.09 -56.9565 -52.0915 -56.9565 -4460.6 28.4167 -52.0915 28.4167 -3942.91 GPRESSURE: 2862 -4395.3 -58.5947 -49.0869 -58.3304 -4448.27 27.9189 -49.9086 29.1965 -3934.74 ENERGY: 2862 2598.1177 3608.4903 5550.8668 9.5243 -90913.5888 2356.5439 0.0000 0.0000 0.0000 -76790.0458 0.0000 -76790.0458 -76790.0458 0.0000 -4271.8680 -4259.4370 329585.6008 -4271.8680 -4259.4370 LINE MINIMIZER REDUCING GRADIENT FROM 4170.88 TO 4.17088 PRESSURE: 2863 -4418.7 -57.6334 -51.9862 -57.6334 -4467.84 27.832 -51.9862 27.832 -3954.34 GPRESSURE: 2863 -4396.9 -59.6267 -49.7309 -58.0673 -4450.51 27.6604 -50.181 29.2533 -3935.37 ENERGY: 2863 2600.2430 3609.0726 5550.7696 9.5342 -90918.6653 2357.0691 0.0000 0.0000 0.0000 -76791.9768 0.0000 -76791.9768 -76791.9768 0.0000 -4280.2939 -4260.9275 329585.6008 -4280.2939 -4260.9275 PRESSURE: 2864 -4426.54 -58.3093 -52.0331 -58.3093 -4476.22 27.2393 -52.0331 27.2393 -3966.7 GPRESSURE: 2864 -4398.68 -60.6061 -50.4365 -57.7505 -4452.96 27.4178 -50.4985 29.3268 -3935.99 ENERGY: 2864 2603.2450 3609.9260 5550.6913 9.5631 -90923.8196 2357.6782 0.0000 0.0000 0.0000 -76792.7162 0.0000 -76792.7162 -76792.7162 0.0000 -4289.8190 -4262.5423 329585.6008 -4289.8190 -4262.5423 PRESSURE: 2865 -4445.44 -59.8542 -52.2924 -59.8542 -4495.74 25.9685 -52.2924 25.9685 -3994.59 GPRESSURE: 2865 -4402.21 -62.6078 -51.745 -57.1782 -4457.84 26.8949 -50.9541 29.445 -3937.64 ENERGY: 2865 2611.8976 3612.4452 5550.5914 9.6778 -90934.1572 2359.1607 0.0000 0.0000 0.0000 -76790.3844 0.0000 -76790.3844 -76790.3844 0.0000 -4311.9245 -4265.8941 329585.6008 -4311.9245 -4265.8941 LINE MINIMIZER BRACKET: DX 0.000620386 0.00124077 DU -0.739381 2.33177 DUDX -2182.13 -181.554 3876.26 PRESSURE: 2866 -4428.25 -58.4486 -52.0426 -58.4486 -4477.99 27.1259 -52.0426 27.1259 -3969.28 GPRESSURE: 2866 -4399.04 -60.7995 -50.5674 -57.6862 -4453.42 27.3743 -50.5474 29.3503 -3936.12 ENERGY: 2866 2603.9508 3610.1292 5550.6779 9.5712 -90924.8467 2357.8103 0.0000 0.0000 0.0000 -76792.7073 0.0000 -76792.7073 -76792.7073 0.0000 -4291.8404 -4262.8641 329585.6008 -4291.8404 -4262.8641 LINE MINIMIZER BRACKET: DX 0.000620386 0.000124077 DU -0.739381 0.00884945 DUDX -2182.13 -181.554 220.477 PRESSURE: 2867 -4427.15 -58.3502 -52.0304 -58.3502 -4476.85 27.1982 -52.0304 27.1982 -3967.64 GPRESSURE: 2867 -4398.81 -60.666 -50.4789 -57.7173 -4453.13 27.4021 -50.5106 29.3354 -3936.06 ENERGY: 2867 2603.4943 3609.9977 5550.6864 9.5659 -90924.1938 2357.7252 0.0000 0.0000 0.0000 -76792.7244 0.0000 -76792.7244 -76792.7244 0.0000 -4290.5465 -4262.6647 329585.6008 -4290.5465 -4262.6647 LINE MINIMIZER BRACKET: DX 4.45411e-05 7.95362e-05 DU -0.0082306 0.01708 DUDX -181.554 -37.3212 220.477 PRESSURE: 2868 -4427.25 -58.3615 -52.0314 -58.3615 -4476.96 27.1904 -52.0314 27.1904 -3967.8 GPRESSURE: 2868 -4398.83 -60.6807 -50.4878 -57.7156 -4453.16 27.3986 -50.514 29.3367 -3936.06 ENERGY: 2868 2603.5393 3610.0106 5550.6855 9.5664 -90924.2564 2357.7336 0.0000 0.0000 0.0000 -76792.7209 0.0000 -76792.7209 -76792.7209 0.0000 -4290.6719 -4262.6815 329585.6008 -4290.6719 -4262.6815 LINE MINIMIZER BRACKET: DX 4.45411e-05 7.95362e-06 DU -0.0082306 0.00352021 DUDX -181.554 -37.3212 -11.5391 PRESSURE: 2869 -4427.15 -58.3502 -52.0304 -58.3502 -4476.85 27.1982 -52.0304 27.1982 -3967.64 GPRESSURE: 2869 -4398.81 -60.666 -50.4789 -57.7173 -4453.13 27.4021 -50.5106 29.3354 -3936.06 ENERGY: 2869 2603.4943 3609.9977 5550.6864 9.5659 -90924.1938 2357.7252 0.0000 0.0000 0.0000 -76792.7244 0.0000 -76792.7244 -76792.7244 0.0000 -4290.5465 -4262.6647 329585.6008 -4290.5465 -4262.6647 LINE MINIMIZER REDUCING GRADIENT FROM 4231.64 TO 4.23164 PRESSURE: 2870 -4408.33 -57.2721 -48.792 -57.2721 -4454.38 28.2994 -48.792 28.2994 -3952.38 GPRESSURE: 2870 -4400.01 -61.0718 -47.2032 -57.191 -4451.47 28.5253 -47.4546 30.015 -3939.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2596.1877 3608.2362 5550.6917 9.5417 -90917.2672 2358.0010 0.0000 0.0000 0.0000 -76794.6090 0.0000 -76794.6090 -76794.6090 0.0000 -4271.6952 -4263.5215 329585.6008 -4271.6952 -4263.5215 PRESSURE: 2871 -4390.57 -56.2285 -45.6921 -56.2285 -4432.88 29.4457 -45.6921 29.4457 -3938.19 GPRESSURE: 2871 -4401.19 -61.4392 -43.9786 -56.6416 -4449.84 29.7126 -44.428 30.7583 -3942.23 ENERGY: 2871 2589.9107 3606.7351 5550.7110 9.5341 -90910.3375 2358.3657 0.0000 0.0000 0.0000 -76795.0809 0.0000 -76795.0809 -76795.0809 0.0000 -4253.8797 -4264.4197 329585.6008 -4253.8797 -4264.4197 PRESSURE: 2872 -4358.95 -54.524 -39.6385 -54.524 -4392.92 31.5808 -39.6385 31.5808 -3913.06 GPRESSURE: 2872 -4404.16 -62.3825 -37.3985 -55.7486 -4446.82 31.9895 -38.1928 32.1404 -3948.88 ENERGY: 2872 2580.4502 3604.5130 5550.7920 9.5695 -90896.7158 2359.3742 0.0000 0.0000 0.0000 -76792.0169 0.0000 -76792.0169 -76792.0169 0.0000 -4221.6429 -4266.6218 329585.6008 -4221.6429 -4266.6218 LINE MINIMIZER BRACKET: DX 0.000610286 0.00122057 DU -0.471915 3.06396 DUDX -1972.66 292.406 4860.21 PRESSURE: 2873 -4392.93 -56.3788 -46.1252 -56.3788 -4435.78 29.2927 -46.1252 29.2927 -3940.1 GPRESSURE: 2873 -4401.01 -61.4008 -44.4345 -56.7286 -4450.07 29.5513 -44.8575 30.6597 -3941.81 ENERGY: 2873 2590.7109 3606.9256 5550.7075 9.5341 -90911.2934 2358.3103 0.0000 0.0000 0.0000 -76795.1048 0.0000 -76795.1048 -76795.1048 0.0000 -4256.2684 -4264.2997 329585.6008 -4256.2684 -4264.2997 LINE MINIMIZER BRACKET: DX 0.00052656 8.37268e-05 DU -0.495891 0.0239757 DUDX -1972.66 -18.9533 292.406 PRESSURE: 2874 -4392.7 -56.3633 -46.0761 -56.3633 -4435.48 29.306 -46.0761 29.306 -3939.9 GPRESSURE: 2874 -4401.04 -61.4042 -44.3829 -56.7195 -4450.04 29.565 -44.8087 30.6674 -3941.85 ENERGY: 2874 2590.6300 3606.9063 5550.7079 9.5341 -90911.1964 2358.3157 0.0000 0.0000 0.0000 -76795.1023 0.0000 -76795.1023 -76795.1023 0.0000 -4256.0270 -4264.3102 329585.6008 -4256.0270 -4264.3102 LINE MINIMIZER BRACKET: DX 0.00052656 8.37268e-06 DU -0.495891 0.00258763 DUDX -1972.66 -18.9533 12.1973 PRESSURE: 2875 -4392.9 -56.3775 -46.1211 -56.3775 -4435.75 29.2942 -46.1211 29.2942 -3940.08 GPRESSURE: 2875 -4401.02 -61.4013 -44.4301 -56.7279 -4450.07 29.5529 -44.8534 30.6607 -3941.82 ENERGY: 2875 2590.7028 3606.9237 5550.7076 9.5341 -90911.2840 2358.3108 0.0000 0.0000 0.0000 -76795.1049 0.0000 -76795.1049 -76795.1049 0.0000 -4256.2446 -4264.3011 329585.6008 -4256.2446 -4264.3011 LINE MINIMIZER BRACKET: DX 8.37268e-07 7.53542e-06 DU -6.57832e-05 0.00265341 DUDX -18.9533 -15.8416 12.1973 PRESSURE: 2876 -4392.88 -56.3762 -46.1171 -56.3762 -4435.73 29.2956 -46.1171 29.2956 -3940.06 GPRESSURE: 2876 -4401.02 -61.4018 -44.4259 -56.7272 -4450.07 29.5543 -44.8495 30.6616 -3941.82 ENERGY: 2876 2590.6956 3606.9220 5550.7076 9.5341 -90911.2755 2358.3113 0.0000 0.0000 0.0000 -76795.1049 0.0000 -76795.1049 -76795.1049 0.0000 -4256.2232 -4264.3024 329585.6008 -4256.2232 -4264.3024 LINE MINIMIZER BRACKET: DX 7.53542e-07 6.78187e-06 DU -3.67996e-05 0.00269021 DUDX -15.8416 -13.0404 12.1973 PRESSURE: 2877 -4392.86 -56.3719 -46.1122 -56.3719 -4435.69 29.2979 -46.1122 29.2979 -3940.04 GPRESSURE: 2877 -4401.02 -61.3991 -44.4209 -56.7235 -4450.06 29.5566 -44.8447 30.6634 -3941.82 ENERGY: 2877 2590.6890 3606.9204 5550.7076 9.5341 -90911.2633 2358.3118 0.0000 0.0000 0.0000 -76795.1003 0.0000 -76795.1003 -76795.1003 0.0000 -4256.1985 -4264.2981 329585.6008 -4256.1985 -4264.2981 LINE MINIMIZER BRACKET: DX 7.53542e-07 6.78187e-07 DU -3.67996e-05 0.00460247 DUDX -15.8416 -13.0404 -10.4935 PRESSURE: 2878 -4392.88 -56.3762 -46.1171 -56.3762 -4435.73 29.2956 -46.1171 29.2956 -3940.06 GPRESSURE: 2878 -4401.02 -61.4018 -44.4259 -56.7272 -4450.07 29.5543 -44.8495 30.6616 -3941.82 ENERGY: 2878 2590.6956 3606.9220 5550.7076 9.5341 -90911.2755 2358.3113 0.0000 0.0000 0.0000 -76795.1049 0.0000 -76795.1049 -76795.1049 0.0000 -4256.2232 -4264.3024 329585.6008 -4256.2232 -4264.3024 LINE MINIMIZER REDUCING GRADIENT FROM 4615.19 TO 4.61519 PRESSURE: 2879 -4379.9 -54.1964 -48.8669 -54.1964 -4420.68 30.3195 -48.8669 30.3195 -3922.01 GPRESSURE: 2879 -4399.25 -59.2008 -46.4592 -55.3718 -4443.45 29.6142 -47.0614 30.189 -3936.24 ENERGY: 2879 2587.1055 3605.6482 5550.7140 9.5089 -90908.4872 2358.5203 0.0000 0.0000 0.0000 -76796.9904 0.0000 -76796.9904 -76796.9904 0.0000 -4240.8646 -4259.6471 329585.6008 -4240.8646 -4259.6471 PRESSURE: 2880 -4368.18 -52.0769 -51.7527 -52.0769 -4406.69 31.2537 -51.7527 31.2537 -3905.12 GPRESSURE: 2880 -4397.57 -57.0116 -48.549 -54.0195 -4436.85 29.6021 -49.3144 29.6416 -3930.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2584.7459 3604.7025 5550.7367 9.5038 -90905.6973 2358.8274 0.0000 0.0000 0.0000 -76797.1810 0.0000 -76797.1810 -76797.1810 0.0000 -4226.6620 -4255.0721 329585.6008 -4226.6620 -4255.0721 PRESSURE: 2881 -4348.81 -47.999 -57.8451 -47.999 -4382.22 33.114 -57.8451 33.114 -3874.59 GPRESSURE: 2881 -4394.77 -52.6537 -52.777 -51.3343 -4424.11 29.6051 -53.8284 28.5895 -3920.01 ENERGY: 2881 2583.7270 3603.7936 5550.8310 9.5524 -90900.2462 2359.7492 0.0000 0.0000 0.0000 -76792.5930 0.0000 -76792.5930 -76792.5930 0.0000 -4201.8763 -4246.2948 329585.6008 -4201.8763 -4246.2948 LINE MINIMIZER BRACKET: DX 0.000576932 0.00115386 DU -0.190677 4.58808 DUDX -1735.26 1151.51 6966.58 PRESSURE: 2882 -4372.59 -52.9305 -50.6302 -52.9305 -4411.97 30.8978 -50.6302 30.8978 -3911.49 GPRESSURE: 2882 -4398.22 -57.8989 -47.7455 -54.5798 -4439.38 29.6117 -48.4501 29.8594 -3932.84 ENERGY: 2882 2585.5164 3605.0310 5550.7259 9.5034 -90906.7573 2358.6962 0.0000 0.0000 0.0000 -76797.2844 0.0000 -76797.2844 -76797.2844 0.0000 -4232.0143 -4256.8116 329585.6008 -4232.0143 -4256.8116 LINE MINIMIZER BRACKET: DX 0.000352796 0.000224135 DU -0.294044 0.103367 DUDX -1735.26 28.8496 1151.51 PRESSURE: 2883 -4373.31 -53.0589 -50.4628 -53.0589 -4412.82 30.8539 -50.4628 30.8539 -3912.53 GPRESSURE: 2883 -4398.33 -58.0322 -47.6281 -54.6622 -4439.79 29.6259 -48.321 29.9048 -3933.18 ENERGY: 2883 2585.6546 3605.0872 5550.7245 9.5036 -90906.9351 2358.6769 0.0000 0.0000 0.0000 -76797.2884 0.0000 -76797.2884 -76797.2884 0.0000 -4232.8855 -4257.0997 329585.6008 -4232.8855 -4257.0997 LINE MINIMIZER BRACKET: DX 0.000317517 3.52796e-05 DU -0.297996 0.00395211 DUDX -1735.26 -147.649 28.8496 PRESSURE: 2884 -4373.1 -53.0227 -50.5095 -53.0227 -4412.57 30.8703 -50.5095 30.8703 -3912.22 GPRESSURE: 2884 -4398.3 -57.995 -47.6603 -54.6384 -4439.67 29.6258 -48.3568 29.8958 -3933.07 ENERGY: 2884 2585.6148 3605.0711 5550.7249 9.5035 -90906.8808 2358.6824 0.0000 0.0000 0.0000 -76797.2842 0.0000 -76797.2842 -76797.2842 0.0000 -4232.6330 -4257.0131 329585.6008 -4232.6330 -4257.0131 LINE MINIMIZER BRACKET: DX 0.000317517 1.003e-05 DU -0.297996 0.00421011 DUDX -1735.26 -147.649 -97.4551 PRESSURE: 2885 -4373.31 -53.0589 -50.4628 -53.0589 -4412.82 30.8539 -50.4628 30.8539 -3912.53 GPRESSURE: 2885 -4398.33 -58.0322 -47.6281 -54.6622 -4439.79 29.6259 -48.321 29.9048 -3933.18 ENERGY: 2885 2585.6546 3605.0872 5550.7245 9.5036 -90906.9351 2358.6769 0.0000 0.0000 0.0000 -76797.2884 0.0000 -76797.2884 -76797.2884 0.0000 -4232.8855 -4257.0997 329585.6008 -4232.8855 -4257.0997 LINE MINIMIZER REDUCING GRADIENT FROM 4202.81 TO 4.20281 PRESSURE: 2886 -4390.87 -57.1996 -47.9157 -57.1996 -4438.06 31.5363 -47.9157 31.5363 -3935.75 GPRESSURE: 2886 -4400.53 -60.4623 -44.7859 -58.1387 -4444.83 29.9296 -45.678 29.8548 -3937.85 ENERGY: 2886 2590.9290 3606.8800 5550.6995 9.5190 -90916.6092 2359.3903 0.0000 0.0000 0.0000 -76799.1914 0.0000 -76799.1914 -76799.1914 0.0000 -4254.8947 -4261.0678 329585.6008 -4254.8947 -4261.0678 PRESSURE: 2887 -4409.6 -61.3544 -45.4895 -61.3544 -4464.38 32.2407 -45.4895 32.2407 -3960.03 GPRESSURE: 2887 -4402.83 -62.8616 -42.0044 -61.5912 -4450 30.2632 -43.0827 29.8386 -3942.64 ENERGY: 2887 2597.1945 3608.9527 5550.6914 9.5555 -90926.3537 2360.1906 0.0000 0.0000 0.0000 -76799.7691 0.0000 -76799.7691 -76799.7691 0.0000 -4278.0011 -4265.1567 329585.6008 -4278.0011 -4265.1567 PRESSURE: 2888 -4450.47 -69.9465 -40.8013 -69.9465 -4519.66 33.7039 -40.8013 33.7039 -4011.03 GPRESSURE: 2888 -4407.69 -67.8232 -36.4353 -68.6436 -4460.19 31.03 -37.8472 29.9061 -3951.87 ENERGY: 2888 2612.7149 3613.9372 5550.7255 9.6923 -90945.6713 2362.0609 0.0000 0.0000 0.0000 -76796.5404 0.0000 -76796.5404 -76796.5404 0.0000 -4327.0545 -4273.2488 329585.6008 -4327.0545 -4273.2488 LINE MINIMIZER BRACKET: DX 0.000607254 0.00121451 DU -0.577654 3.22865 DUDX -1953.41 305.361 4863.71 PRESSURE: 2889 -4407.3 -60.8375 -45.787 -60.8375 -4461.12 32.155 -45.787 32.155 -3957.04 GPRESSURE: 2889 -4402.59 -62.5597 -42.3486 -61.1605 -4449.36 30.2217 -43.4042 29.8415 -3942.08 ENERGY: 2889 2596.3802 3608.6859 5550.6915 9.5499 -90925.1828 2360.0886 0.0000 0.0000 0.0000 -76799.7866 0.0000 -76799.7866 -76799.7866 0.0000 -4275.1549 -4264.6733 329585.6008 -4275.1549 -4264.6733 LINE MINIMIZER BRACKET: DX 0.000533472 7.37822e-05 DU -0.5952 0.0175462 DUDX -1953.41 30.4326 305.361 PRESSURE: 2890 -4405.6 -60.4687 -45.9954 -60.4687 -4458.76 32.0812 -45.9954 32.0812 -3954.85 GPRESSURE: 2890 -4402.37 -62.3454 -42.5897 -60.8545 -4448.87 30.1797 -43.6311 29.8304 -3941.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2595.8006 3608.4956 5550.6917 9.5461 -90924.3063 2360.0157 0.0000 0.0000 0.0000 -76799.7566 0.0000 -76799.7566 -76799.7566 0.0000 -4273.0713 -4264.2889 329585.6008 -4273.0713 -4264.2889 LINE MINIMIZER BRACKET: DX 5.33472e-05 7.37822e-05 DU -0.0300187 0.0175462 DUDX -168.308 30.4326 305.361 PRESSURE: 2891 -4407.13 -60.8066 -45.8099 -60.8066 -4460.89 32.1434 -45.8099 32.1434 -3956.83 GPRESSURE: 2891 -4402.57 -62.5445 -42.3748 -61.1361 -4449.31 30.2132 -43.4292 29.8363 -3942.03 ENERGY: 2891 2596.3219 3608.6668 5550.6915 9.5495 -90925.0983 2360.0813 0.0000 0.0000 0.0000 -76799.7873 0.0000 -76799.7873 -76799.7873 0.0000 -4274.9499 -4264.6386 329585.6008 -4274.9499 -4264.6386 LINE MINIMIZER BRACKET: DX 4.80125e-05 5.33472e-06 DU -0.0306762 0.000657522 DUDX -168.308 10.5341 30.4326 PRESSURE: 2892 -4406.98 -60.7735 -45.8325 -60.7735 -4460.68 32.1321 -45.8325 32.1321 -3956.62 GPRESSURE: 2892 -4402.55 -62.5253 -42.4005 -61.1092 -4449.27 30.2049 -43.4534 29.8306 -3941.99 ENERGY: 2892 2596.2695 3608.6496 5550.6915 9.5492 -90925.0181 2360.0747 0.0000 0.0000 0.0000 -76799.7836 0.0000 -76799.7836 -76799.7836 0.0000 -4274.7604 -4264.6021 329585.6008 -4274.7604 -4264.6021 LINE MINIMIZER BRACKET: DX 4.80125e-06 5.33472e-06 DU -0.00371869 0.000657522 DUDX -7.37412 10.5341 30.4326 PRESSURE: 2893 -4407.12 -60.8033 -45.8118 -60.8033 -4460.87 32.1429 -45.8118 32.1429 -3956.81 GPRESSURE: 2893 -4402.57 -62.5426 -42.3771 -61.1334 -4449.31 30.213 -43.4313 29.8364 -3942.03 ENERGY: 2893 2596.3167 3608.6650 5550.6915 9.5495 -90925.0907 2360.0806 0.0000 0.0000 0.0000 -76799.7873 0.0000 -76799.7873 -76799.7873 0.0000 -4274.9314 -4264.6353 329585.6008 -4274.9314 -4264.6353 LINE MINIMIZER BRACKET: DX 4.32112e-06 4.80125e-07 DU -0.00375474 3.60545e-05 DUDX -7.37412 8.74507 10.5341 PRESSURE: 2894 -4407.1 -60.8003 -45.8138 -60.8003 -4460.85 32.1423 -45.8138 32.1423 -3956.79 GPRESSURE: 2894 -4402.57 -62.5408 -42.3793 -61.1308 -4449.31 30.2127 -43.4334 29.8363 -3942.03 ENERGY: 2894 2596.3119 3608.6635 5550.6915 9.5495 -90925.0837 2360.0800 0.0000 0.0000 0.0000 -76799.7872 0.0000 -76799.7872 -76799.7872 0.0000 -4274.9146 -4264.6323 329585.6008 -4274.9146 -4264.6323 LINE MINIMIZER BRACKET: DX 4.32112e-07 4.80125e-07 DU -0.000132907 3.60545e-05 DUDX 7.13334 8.74507 10.5341 PRESSURE: 2895 -4407.12 -60.8033 -45.8118 -60.8033 -4460.87 32.1429 -45.8118 32.1429 -3956.81 GPRESSURE: 2895 -4402.57 -62.5426 -42.3771 -61.1334 -4449.31 30.213 -43.4313 29.8364 -3942.03 ENERGY: 2895 2596.3167 3608.6650 5550.6915 9.5495 -90925.0907 2360.0806 0.0000 0.0000 0.0000 -76799.7874 0.0000 -76799.7874 -76799.7874 0.0000 -4274.9314 -4264.6354 329585.6008 -4274.9314 -4264.6354 LINE MINIMIZER REDUCING GRADIENT FROM 3836.54 TO 3.83654 PRESSURE: 2896 -4419.45 -58.4996 -45.1304 -58.4996 -4469.87 29.0954 -45.1304 29.0954 -3967.32 GPRESSURE: 2896 -4404.62 -58.9316 -42.803 -57.0498 -4449.91 28.8219 -43.7109 27.9178 -3943.33 ENERGY: 2896 2598.9554 3609.7666 5550.6402 9.5494 -90930.9302 2360.5501 0.0000 0.0000 0.0000 -76801.4684 0.0000 -76801.4684 -76801.4684 0.0000 -4285.5459 -4265.9523 329585.6008 -4285.5459 -4265.9523 PRESSURE: 2897 -4432.82 -56.2889 -44.4292 -56.2889 -4479.7 25.9667 -44.4292 25.9667 -3978.64 GPRESSURE: 2897 -4406.78 -55.3822 -43.1723 -53.0265 -4450.47 27.3625 -43.9201 25.9384 -3944.58 ENERGY: 2897 2602.5972 3611.1388 5550.6079 9.5726 -90936.7213 2361.0992 0.0000 0.0000 0.0000 -76801.7057 0.0000 -76801.7057 -76801.7057 0.0000 -4297.0527 -4267.2759 329585.6008 -4297.0527 -4267.2759 PRESSURE: 2898 -4462.85 -51.9024 -43.2284 -51.9024 -4502.22 19.5769 -43.2284 19.5769 -4004.15 GPRESSURE: 2898 -4411.59 -48.2485 -43.9721 -44.926 -4451.9 24.3644 -44.371 21.8845 -3947.37 ENERGY: 2898 2612.8988 3614.6947 5550.6002 9.6898 -90948.4434 2362.4433 0.0000 0.0000 0.0000 -76798.1164 0.0000 -76798.1164 -76798.1164 0.0000 -4323.0731 -4270.2882 329585.6008 -4323.0731 -4270.2882 LINE MINIMIZER BRACKET: DX 0.00061626 0.00123252 DU -0.237229 3.58922 DUDX -1615.73 611.393 5091.47 PRESSURE: 2899 -4428.59 -56.9691 -44.6043 -56.9691 -4476.51 26.9211 -44.6043 26.9211 -3975.03 GPRESSURE: 2899 -4406.09 -56.4771 -43.0243 -54.2673 -4450.22 27.8054 -43.82 26.5399 -3944.15 ENERGY: 2899 2601.3731 3610.6890 5550.6158 9.5630 -90934.9066 2360.9222 0.0000 0.0000 0.0000 -76801.7436 0.0000 -76801.7436 -76801.7436 0.0000 -4293.3770 -4266.8192 329585.6008 -4293.3770 -4266.8192 LINE MINIMIZER BRACKET: DX 0.00042718 0.00018908 DU -0.275189 0.0379601 DUDX -1615.73 -72.5784 611.393 PRESSURE: 2900 -4429.16 -56.882 -44.5936 -56.882 -4476.96 26.7935 -44.5936 26.7935 -3975.53 GPRESSURE: 2900 -4406.2 -56.3346 -43.0573 -54.1049 -4450.28 27.7466 -43.8464 26.4586 -3944.23 TIMING: 2900 CPU: 29.3613, 0.0097148/step Wall: 29.3613, 0.00971482/step, 0.00296842 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 2601.5301 3610.7472 5550.6147 9.5641 -90935.1675 2360.9452 0.0000 0.0000 0.0000 -76801.7661 0.0000 -76801.7661 -76801.7661 0.0000 -4293.8832 -4266.9031 329585.6008 -4293.8832 -4266.9031 LINE MINIMIZER BRACKET: DX 2.51026e-05 0.000163977 DU -0.0224716 0.0604317 DUDX -72.5784 18.1244 611.393 PRESSURE: 2901 -4429.1 -56.8913 -44.5944 -56.8913 -4476.92 26.8077 -44.5944 26.8077 -3975.48 GPRESSURE: 2901 -4406.19 -56.3492 -43.0537 -54.1217 -4450.28 27.7542 -43.8432 26.468 -3944.23 ENERGY: 2901 2601.5143 3610.7414 5550.6148 9.5640 -90935.1442 2360.9429 0.0000 0.0000 0.0000 -76801.7668 0.0000 -76801.7668 -76801.7668 0.0000 -4293.8358 -4266.8981 329585.6008 -4293.8358 -4266.8981 LINE MINIMIZER BRACKET: DX 2.25924e-05 2.51026e-06 DU -0.0231722 0.000700602 DUDX -72.5784 9.04355 18.1244 PRESSURE: 2902 -4429.05 -56.9 -44.5965 -56.9 -4476.88 26.8223 -44.5965 26.8223 -3975.43 GPRESSURE: 2902 -4406.18 -56.3629 -43.0521 -54.1372 -4450.28 27.7624 -43.8421 26.4785 -3944.22 ENERGY: 2902 2601.5002 3610.7361 5550.6149 9.5639 -90935.1210 2360.9408 0.0000 0.0000 0.0000 -76801.7651 0.0000 -76801.7651 -76801.7651 0.0000 -4293.7906 -4266.8911 329585.6008 -4293.7906 -4266.8911 LINE MINIMIZER BRACKET: DX 2.25924e-06 2.51026e-06 DU -0.00165139 0.000700602 DUDX 0.881974 9.04355 18.1244 PRESSURE: 2903 -4429.1 -56.8913 -44.5944 -56.8913 -4476.92 26.8077 -44.5944 26.8077 -3975.48 GPRESSURE: 2903 -4406.19 -56.3492 -43.0537 -54.1217 -4450.28 27.7542 -43.8432 26.468 -3944.23 ENERGY: 2903 2601.5143 3610.7414 5550.6148 9.5640 -90935.1442 2360.9429 0.0000 0.0000 0.0000 -76801.7668 0.0000 -76801.7668 -76801.7668 0.0000 -4293.8358 -4266.8981 329585.6008 -4293.8358 -4266.8981 LINE MINIMIZER REDUCING GRADIENT FROM 4063.23 TO 4.06323 PRESSURE: 2904 -4415.67 -59.7407 -45.9323 -59.7407 -4457.95 28.1853 -45.9323 28.1853 -3952.62 GPRESSURE: 2904 -4404.41 -58.5566 -44.8797 -55.3576 -4447.85 30.5887 -45.7138 28.917 -3937.94 ENERGY: 2904 2596.6435 3609.3699 5550.5217 9.5521 -90930.3797 2360.8523 0.0000 0.0000 0.0000 -76803.4402 0.0000 -76803.4402 -76803.4402 0.0000 -4275.4154 -4263.4034 329585.6008 -4275.4154 -4263.4034 PRESSURE: 2905 -4403.26 -62.6396 -47.2233 -62.6396 -4439.92 29.5699 -47.2233 29.5699 -3930.91 GPRESSURE: 2905 -4402.71 -60.7919 -46.6314 -56.6156 -4445.45 33.4419 -47.5022 31.3886 -3931.91 ENERGY: 2905 2592.7638 3608.2724 5550.4448 9.5591 -90925.6687 2360.8408 0.0000 0.0000 0.0000 -76803.7878 0.0000 -76803.7878 -76803.7878 0.0000 -4258.0332 -4260.0250 329585.6008 -4258.0332 -4260.0250 PRESSURE: 2906 -4381.65 -68.3927 -49.9381 -68.3927 -4406.89 32.1253 -49.9381 32.1253 -3890.82 GPRESSURE: 2906 -4399.69 -65.1453 -50.1816 -59.0173 -4440.95 38.9974 -51.1099 36.1454 -3920.42 ENERGY: 2906 2587.9784 3606.8994 5550.3397 9.6295 -90916.4724 2361.0619 0.0000 0.0000 0.0000 -76800.5636 0.0000 -76800.5636 -76800.5636 0.0000 -4226.4535 -4253.6873 329585.6008 -4226.4535 -4253.6873 LINE MINIMIZER BRACKET: DX 0.000591765 0.00118353 DU -0.347624 3.22422 DUDX -1780.07 504.981 5088.4 PRESSURE: 2907 -4406.08 -61.9499 -46.917 -61.9499 -4444.03 29.26 -46.917 29.26 -3935.92 GPRESSURE: 2907 -4403.14 -60.2577 -46.2192 -56.308 -4446.03 32.7924 -47.0824 30.8256 -3933.37 ENERGY: 2907 2593.5725 3608.5017 5550.4612 9.5558 -90926.7943 2360.8363 0.0000 0.0000 0.0000 -76803.8667 0.0000 -76803.8667 -76803.8667 0.0000 -4262.0073 -4260.8439 329585.6008 -4262.0073 -4260.8439 LINE MINIMIZER BRACKET: DX 0.00045499 0.000136775 DU -0.426567 0.0789431 DUDX -1780.07 -23.3019 504.981 PRESSURE: 2908 -4405.79 -62.0164 -46.9568 -62.0164 -4443.61 29.2914 -46.9568 29.2914 -3935.41 GPRESSURE: 2908 -4403.09 -60.3087 -46.2702 -56.336 -4445.97 32.8581 -47.1336 30.8822 -3933.21 ENERGY: 2908 2593.4892 3608.4781 5550.4595 9.5561 -90926.6786 2360.8366 0.0000 0.0000 0.0000 -76803.8590 0.0000 -76803.8590 -76803.8590 0.0000 -4261.6037 -4260.7577 329585.6008 -4261.6037 -4260.7577 LINE MINIMIZER BRACKET: DX 0.00045499 1.36775e-05 DU -0.426567 0.00770356 DUDX -1780.07 -23.3019 29.5301 PRESSURE: 2909 -4406.05 -61.9564 -46.9201 -61.9564 -4443.98 29.2619 -46.9201 29.2619 -3935.87 GPRESSURE: 2909 -4403.13 -60.2627 -46.2234 -56.3106 -4446.02 32.7977 -47.0868 30.8301 -3933.36 ENERGY: 2909 2593.5641 3608.4993 5550.4610 9.5559 -90926.7828 2360.8363 0.0000 0.0000 0.0000 -76803.8662 0.0000 -76803.8662 -76803.8662 0.0000 -4261.9671 -4260.8354 329585.6008 -4261.9671 -4260.8354 LINE MINIMIZER BRACKET: DX 0.00045499 1.36775e-06 DU -0.426567 0.000587361 DUDX -1780.07 -23.3019 -18.019 PRESSURE: 2910 -4406.08 -61.9499 -46.917 -61.9499 -4444.03 29.26 -46.917 29.26 -3935.92 GPRESSURE: 2910 -4403.14 -60.2577 -46.2192 -56.308 -4446.03 32.7924 -47.0824 30.8256 -3933.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2593.5725 3608.5017 5550.4612 9.5558 -90926.7942 2360.8363 0.0000 0.0000 0.0000 -76803.8667 0.0000 -76803.8667 -76803.8667 0.0000 -4262.0073 -4260.8439 329585.6008 -4262.0073 -4260.8439 LINE MINIMIZER REDUCING GRADIENT FROM 3893.82 TO 3.89382 PRESSURE: 2911 -4390.4 -63.7122 -46.4245 -63.7122 -4431.43 32.2288 -46.4245 32.2288 -3925.93 GPRESSURE: 2911 -4400.42 -62.1404 -44.8732 -57.8643 -4444.93 35.1315 -46.2969 33.5724 -3934.38 ENERGY: 2911 2589.1641 3607.4345 5550.3553 9.5719 -90923.0068 2360.8553 0.0000 0.0000 0.0000 -76805.6257 0.0000 -76805.6257 -76805.6257 0.0000 -4249.2504 -4259.9123 329585.6008 -4249.2504 -4259.9123 PRESSURE: 2912 -4375.77 -65.4838 -46.0071 -65.4838 -4419.75 35.2059 -46.0071 35.2059 -3917.01 GPRESSURE: 2912 -4397.9 -64.0143 -43.5743 -59.4115 -4443.91 37.4925 -45.5516 36.3313 -3935.64 ENERGY: 2912 2585.5645 3606.5934 5550.2715 9.6156 -90919.3255 2360.9486 0.0000 0.0000 0.0000 -76806.3320 0.0000 -76806.3320 -76806.3320 0.0000 -4237.5086 -4259.1504 329585.6008 -4237.5086 -4259.1504 PRESSURE: 2913 -4349.03 -69.1102 -45.2144 -69.1102 -4399 40.9965 -45.2144 40.9965 -3901.83 GPRESSURE: 2913 -4392.81 -67.7913 -40.941 -62.5242 -4441.95 42.0761 -44.0231 41.6989 -3938.28 ENERGY: 2913 2580.7932 3605.5899 5550.1700 9.7870 -90911.9024 2361.3641 0.0000 0.0000 0.0000 -76804.1982 0.0000 -76804.1982 -76804.1982 0.0000 -4216.6206 -4257.6831 329585.6008 -4216.6206 -4257.6831 LINE MINIMIZER BRACKET: DX 0.000601043 0.00120209 DU -0.706274 2.13379 DUDX -2008.09 -119.478 3672.4 PRESSURE: 2914 -4373 -65.834 -45.9295 -65.834 -4417.54 35.7837 -45.9295 35.7837 -3915.31 GPRESSURE: 2914 -4397.46 -64.3832 -43.3188 -59.7138 -4443.73 37.9456 -45.4058 36.8647 -3935.87 ENERGY: 2914 2584.9416 3606.4524 5550.2574 9.6276 -90918.6033 2360.9763 0.0000 0.0000 0.0000 -76806.3480 0.0000 -76806.3480 -76806.3480 0.0000 -4235.2835 -4259.0193 329585.6008 -4235.2835 -4259.0193 LINE MINIMIZER BRACKET: DX 0.000120209 0.00108188 DU -0.0160737 2.14986 DUDX -119.478 258.846 3672.4 PRESSURE: 2915 -4373.91 -65.7181 -45.9542 -65.7181 -4418.26 35.5948 -45.9542 35.5948 -3915.85 GPRESSURE: 2915 -4397.6 -64.2611 -43.4018 -59.6133 -4443.78 37.7964 -45.4528 36.6912 -3935.78 ENERGY: 2915 2585.1434 3606.4979 5550.2619 9.6235 -90918.8353 2360.9668 0.0000 0.0000 0.0000 -76806.3417 0.0000 -76806.3417 -76806.3417 0.0000 -4236.0060 -4259.0551 329585.6008 -4236.0060 -4259.0551 LINE MINIMIZER BRACKET: DX 3.96314e-05 0.00108188 DU -0.00628625 2.14986 DUDX 134.102 258.846 3672.4 PRESSURE: 2916 -4373 -65.834 -45.9295 -65.834 -4417.54 35.7837 -45.9295 35.7837 -3915.31 GPRESSURE: 2916 -4397.46 -64.3832 -43.3188 -59.7138 -4443.73 37.9456 -45.4058 36.8647 -3935.87 ENERGY: 2916 2584.9416 3606.4524 5550.2574 9.6276 -90918.6033 2360.9763 0.0000 0.0000 0.0000 -76806.3480 0.0000 -76806.3480 -76806.3480 0.0000 -4235.2835 -4259.0193 329585.6008 -4235.2835 -4259.0193 LINE MINIMIZER REDUCING GRADIENT FROM 5569.98 TO 5.56998 PRESSURE: 2917 -4380.21 -61.5774 -48.1462 -61.5774 -4424.71 34.5199 -48.1462 34.5199 -3914.58 GPRESSURE: 2917 -4398.07 -60.3479 -44.7673 -56.0765 -4440.86 35.7653 -47.4571 35.3794 -3927.82 ENERGY: 2917 2587.8848 3606.8997 5550.1913 9.6191 -90924.3118 2361.3228 0.0000 0.0000 0.0000 -76808.3941 0.0000 -76808.3941 -76808.3941 0.0000 -4239.8299 -4255.5820 329585.6008 -4239.8299 -4255.5820 PRESSURE: 2918 -4388.83 -57.3548 -50.3631 -57.3548 -4433.33 33.2409 -50.3631 33.2409 -3914.97 GPRESSURE: 2918 -4398.88 -56.3052 -46.2018 -52.4392 -4438.18 33.5766 -49.4755 33.879 -3919.64 ENERGY: 2918 2591.8725 3607.5689 5550.1441 9.6340 -90930.0509 2361.7792 0.0000 0.0000 0.0000 -76809.0521 0.0000 -76809.0521 -76809.0521 0.0000 -4245.7113 -4252.2354 329585.6008 -4245.7113 -4252.2354 PRESSURE: 2919 -4410.1 -49.1264 -54.9774 -49.1264 -4454.36 30.6739 -54.9774 30.6739 -3919.67 GPRESSURE: 2919 -4400.82 -48.3546 -49.1765 -45.2807 -4432.81 29.2279 -53.6207 30.8956 -3903.42 ENERGY: 2919 2602.9956 3609.5747 5550.1062 9.7336 -90941.5443 2363.0352 0.0000 0.0000 0.0000 -76806.0990 0.0000 -76806.0990 -76806.0990 0.0000 -4261.3781 -4245.6852 329585.6008 -4261.3781 -4245.6852 LINE MINIMIZER BRACKET: DX 0.000493366 0.000986731 DU -0.658 2.95309 DUDX -2778.84 23.1034 5678.64 PRESSURE: 2920 -4387.89 -57.7696 -50.1254 -57.7696 -4432.41 33.3911 -50.1254 33.3911 -3914.87 GPRESSURE: 2920 -4398.77 -56.7015 -46.0437 -52.798 -4438.45 33.8176 -49.2575 34.0513 -3920.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2591.4267 3607.4920 5550.1480 9.6314 -90929.4676 2361.7285 0.0000 0.0000 0.0000 -76809.0410 0.0000 -76809.0410 -76809.0410 0.0000 -4245.0538 -4252.5567 329585.6008 -4245.0538 -4252.5567 LINE MINIMIZER BRACKET: DX 4.93366e-05 0.000986731 DU -0.0111558 2.95309 DUDX -257.664 23.1034 5678.64 PRESSURE: 2921 -4388.74 -57.3873 -50.3422 -57.3873 -4433.25 33.2607 -50.3422 33.2607 -3914.97 GPRESSURE: 2921 -4398.87 -56.3353 -46.1885 -52.4665 -4438.22 33.6053 -49.4566 33.9012 -3919.73 ENERGY: 2921 2591.8275 3607.5611 5550.1445 9.6337 -90929.9967 2361.7741 0.0000 0.0000 0.0000 -76809.0558 0.0000 -76809.0558 -76809.0558 0.0000 -4245.6499 -4252.2723 329585.6008 -4245.6499 -4252.2723 LINE MINIMIZER BRACKET: DX 4.44029e-05 4.93366e-06 DU -0.0147877 0.00363195 DUDX -257.664 -4.94458 23.1034 LINE MINIMIZER REDUCING GRADIENT FROM 5057 TO 5.057 PRESSURE: 2922 -4409.04 -58.7323 -49.4514 -58.7323 -4452.26 33.3926 -49.4514 33.3926 -3928.07 GPRESSURE: 2922 -4401.85 -59.2541 -45.1524 -55.581 -4441.73 33.8934 -48.7594 34.1326 -3918.17 ENERGY: 2922 2597.5481 3608.4705 5550.1308 9.5538 -90939.1246 2362.4287 0.0000 0.0000 0.0000 -76810.9928 0.0000 -76810.9928 -76810.9928 0.0000 -4263.1229 -4253.9146 329585.6008 -4263.1229 -4253.9146 PRESSURE: 2923 -4430.45 -60.0493 -48.5476 -60.0493 -4472.39 33.6094 -48.5476 33.6094 -3942.29 GPRESSURE: 2923 -4404.88 -62.143 -44.0984 -58.6509 -4445.23 34.2748 -48.0435 34.4532 -3916.61 ENERGY: 2923 2604.3214 3609.6519 5550.1373 9.4987 -90948.2287 2363.1744 0.0000 0.0000 0.0000 -76811.4450 0.0000 -76811.4450 -76811.4450 0.0000 -4281.7092 -4255.5708 329585.6008 -4281.7092 -4255.5708 PRESSURE: 2924 -4476.91 -62.6897 -46.7571 -62.6897 -4516.48 33.9088 -46.7571 33.9088 -3974.41 GPRESSURE: 2924 -4411.32 -67.8985 -41.9933 -64.7465 -4452.74 34.9253 -46.6027 34.9797 -3913.89 ENERGY: 2924 2621.0367 3612.8311 5550.2108 9.4631 -90966.6948 2364.9510 0.0000 0.0000 0.0000 -76808.2021 0.0000 -76808.2021 -76808.2021 0.0000 -4322.5986 -4259.3150 329585.6008 -4322.5986 -4259.3150 LINE MINIMIZER BRACKET: DX 0.000534796 0.00106959 DU -0.452212 3.24292 DUDX -2388.55 288.161 5677.27 PRESSURE: 2925 -4427.67 -59.8783 -48.6608 -59.8783 -4469.82 33.5758 -48.6608 33.5758 -3940.43 GPRESSURE: 2925 -4404.49 -61.7721 -44.2306 -58.2591 -4444.83 34.2195 -48.1341 34.4046 -3916.82 ENERGY: 2925 2603.4022 3609.4866 5550.1353 9.5043 -90947.0920 2363.0745 0.0000 0.0000 0.0000 -76811.4891 0.0000 -76811.4891 -76811.4891 0.0000 -4279.3078 -4255.3821 329585.6008 -4279.3078 -4255.3821 LINE MINIMIZER BRACKET: DX 0.000466832 6.79642e-05 DU -0.49628 0.0440673 DUDX -2388.55 -52.3398 288.161 PRESSURE: 2926 -4427.94 -59.9036 -48.6511 -59.9036 -4470.07 33.5801 -48.6511 33.5801 -3940.6 GPRESSURE: 2926 -4404.52 -61.8176 -44.2193 -58.3066 -4444.87 34.2261 -48.127 34.4107 -3916.78 ENERGY: 2926 2603.4933 3609.5030 5550.1355 9.5038 -90947.1986 2363.0844 0.0000 0.0000 0.0000 -76811.4786 0.0000 -76811.4786 -76811.4786 0.0000 -4279.5388 -4255.3926 329585.6008 -4279.5388 -4255.3926 LINE MINIMIZER BRACKET: DX 0.000466832 6.79642e-06 DU -0.49628 0.0104494 DUDX -2388.55 -52.3398 -18.3116 PRESSURE: 2927 -4427.67 -59.8783 -48.6608 -59.8783 -4469.82 33.5758 -48.6608 33.5758 -3940.43 GPRESSURE: 2927 -4404.49 -61.7721 -44.2306 -58.2591 -4444.83 34.2195 -48.1341 34.4046 -3916.82 ENERGY: 2927 2603.4022 3609.4866 5550.1353 9.5043 -90947.0920 2363.0745 0.0000 0.0000 0.0000 -76811.4891 0.0000 -76811.4891 -76811.4891 0.0000 -4279.3078 -4255.3821 329585.6008 -4279.3078 -4255.3821 LINE MINIMIZER REDUCING GRADIENT FROM 4254.41 TO 4.25441 PRESSURE: 2928 -4418.01 -57.9553 -50.0571 -57.9553 -4459.38 32.7392 -50.0571 32.7392 -3945.32 GPRESSURE: 2928 -4400.59 -61.75 -45.349 -57.8606 -4442.99 33.2913 -48.9735 33.5991 -3926.02 ENERGY: 2928 2600.2440 3608.6369 5550.0922 9.4978 -90945.1902 2363.5590 0.0000 0.0000 0.0000 -76813.1603 0.0000 -76813.1603 -76813.1603 0.0000 -4274.2381 -4256.5317 329585.6008 -4274.2381 -4256.5317 PRESSURE: 2929 -4409.46 -55.9614 -51.4191 -55.9614 -4449.98 31.8901 -51.4191 31.8901 -3951.37 GPRESSURE: 2929 -4396.95 -61.6567 -46.413 -57.3879 -4441.28 32.3549 -49.7565 32.7843 -3935.48 ENERGY: 2929 2598.1134 3608.0656 5550.0690 9.5250 -90943.4061 2364.1153 0.0000 0.0000 0.0000 -76813.5178 0.0000 -76813.5178 -76813.5178 0.0000 -4270.2716 -4257.9033 329585.6008 -4270.2716 -4257.9033 PRESSURE: 2930 -4395.18 -52.0549 -54.2847 -52.0549 -4434.18 30.1103 -54.2847 30.1103 -3966.7 GPRESSURE: 2930 -4389.93 -61.5449 -48.6393 -56.5373 -4438.12 30.4327 -51.4227 31.0932 -3955 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2596.9364 3607.7589 5550.0815 9.6813 -90939.9487 2365.4530 0.0000 0.0000 0.0000 -76810.0375 0.0000 -76810.0375 -76810.0375 0.0000 -4265.3536 -4261.0155 329585.6008 -4265.3536 -4261.0155 LINE MINIMIZER BRACKET: DX 0.000578362 0.00115672 DU -0.357463 3.48032 DUDX -1827.31 604.096 5483.05 PRESSURE: 2931 -4411.54 -56.4528 -51.0632 -56.4528 -4452.21 32.1166 -51.0632 32.1166 -3949.8 GPRESSURE: 2931 -4397.89 -61.6792 -46.1358 -57.5036 -4441.7 32.601 -49.5454 33.0021 -3933.15 ENERGY: 2931 2598.5443 3608.1809 5550.0729 9.5151 -90943.8676 2363.9710 0.0000 0.0000 0.0000 -76813.5833 0.0000 -76813.5833 -76813.5833 0.0000 -4271.1863 -4257.5803 329585.6008 -4271.1863 -4257.5803 LINE MINIMIZER BRACKET: DX 0.000435424 0.000142939 DU -0.422994 0.0655312 DUDX -1827.31 2.88649 604.096 LINE MINIMIZER REDUCING GRADIENT FROM 4642.43 TO 4.64243 PRESSURE: 2932 -4394.84 -57.7314 -50.952 -57.7314 -4434.7 32.0439 -50.952 32.0439 -3927.78 GPRESSURE: 2932 -4398.62 -63.1167 -45.9161 -58.6547 -4440.25 32.4028 -48.8686 33.2119 -3926.61 ENERGY: 2932 2592.4171 3606.6568 5549.9774 9.5246 -90938.2696 2364.2649 0.0000 0.0000 0.0000 -76815.4287 0.0000 -76815.4287 -76815.4287 0.0000 -4252.4407 -4255.1605 329585.6008 -4252.4407 -4255.1605 PRESSURE: 2933 -4379.33 -59.1377 -50.8231 -59.1377 -4418.27 31.9918 -50.8231 31.9918 -3906.84 GPRESSURE: 2933 -4399.65 -64.6682 -45.674 -59.9257 -4438.87 32.2335 -48.1703 33.4555 -3920.17 ENERGY: 2933 2587.2652 3605.4237 5549.8987 9.5565 -90932.7498 2364.6351 0.0000 0.0000 0.0000 -76815.9705 0.0000 -76815.9705 -76815.9705 0.0000 -4234.8113 -4252.8982 329585.6008 -4234.8113 -4252.8982 PRESSURE: 2934 -4351.21 -61.8666 -50.5486 -61.8666 -4388.49 31.8793 -50.5486 31.8793 -3868.18 GPRESSURE: 2934 -4401.89 -67.6647 -45.1568 -62.3536 -4436.21 31.921 -46.7397 33.9278 -3907.59 ENERGY: 2934 2579.8878 3603.8302 5549.7912 9.6867 -90921.7186 2365.6154 0.0000 0.0000 0.0000 -76812.9073 0.0000 -76812.9073 -76812.9073 0.0000 -4202.6251 -4248.5646 329585.6008 -4202.6251 -4248.5646 LINE MINIMIZER BRACKET: DX 0.000543938 0.00108788 DU -0.541816 3.06317 DUDX -2157.34 330.874 5323.34 PRESSURE: 2935 -4381.15 -58.9768 -50.8678 -58.9768 -4420.2 32.0066 -50.8678 32.0066 -3909.37 GPRESSURE: 2935 -4399.47 -64.4901 -45.7323 -59.7822 -4438.98 32.2618 -48.2876 33.435 -3920.94 ENERGY: 2935 2587.8543 3605.5615 5549.9076 9.5513 -90933.3980 2364.5847 0.0000 0.0000 0.0000 -76815.9385 0.0000 -76815.9385 -76815.9385 0.0000 -4236.9066 -4253.1295 329585.6008 -4236.9066 -4253.1295 LINE MINIMIZER BRACKET: DX 6.78143e-05 0.00108788 DU -0.0319927 3.06317 DUDX 20.4534 330.874 5323.34 PRESSURE: 2936 -4379.33 -59.1377 -50.8231 -59.1377 -4418.27 31.9918 -50.8231 31.9918 -3906.84 GPRESSURE: 2936 -4399.65 -64.6682 -45.674 -59.9257 -4438.87 32.2335 -48.1703 33.4555 -3920.17 ENERGY: 2936 2587.2652 3605.4237 5549.8987 9.5565 -90932.7498 2364.6351 0.0000 0.0000 0.0000 -76815.9705 0.0000 -76815.9705 -76815.9705 0.0000 -4234.8113 -4252.8982 329585.6008 -4234.8113 -4252.8982 LINE MINIMIZER REDUCING GRADIENT FROM 4410.69 TO 4.41069 PRESSURE: 2937 -4387.02 -60.7439 -50.0116 -60.7439 -4426.64 31.6885 -50.0116 31.6885 -3913.37 GPRESSURE: 2937 -4404.04 -66.5968 -46.2885 -61.5077 -4440.29 33.1844 -48.7568 34.1735 -3921.27 ENERGY: 2937 2588.6710 3606.2111 5549.8213 9.5092 -90937.1000 2365.1292 0.0000 0.0000 0.0000 -76817.7581 0.0000 -76817.7581 -76817.7581 0.0000 -4242.3418 -4255.1990 329585.6008 -4242.3418 -4255.1990 PRESSURE: 2938 -4395.79 -62.4821 -49.2712 -62.4821 -4436.27 31.3478 -49.2712 31.3478 -3921.05 GPRESSURE: 2938 -4408.57 -68.6593 -46.9723 -63.2253 -4441.97 34.1086 -49.4123 34.8658 -3922.57 ENERGY: 2938 2590.8292 3607.2304 5549.7600 9.4755 -90941.5919 2365.6976 0.0000 0.0000 0.0000 -76818.5993 0.0000 -76818.5993 -76818.5993 0.0000 -4251.0387 -4257.7018 329585.6008 -4251.0387 -4257.7018 PRESSURE: 2939 -4415.98 -65.9108 -47.8571 -65.9108 -4458.47 30.5003 -47.8571 30.5003 -3939.46 GPRESSURE: 2939 -4417.51 -72.7223 -48.4025 -66.6135 -4445.21 35.8289 -50.7937 36.0999 -3925.27 ENERGY: 2939 2597.4144 3609.9644 5549.6854 9.4489 -90950.4755 2367.0696 0.0000 0.0000 0.0000 -76816.8927 0.0000 -76816.8927 -76816.8927 0.0000 -4271.3042 -4262.6658 329585.6008 -4271.3042 -4262.6658 LINE MINIMIZER BRACKET: DX 0.000535029 0.00107006 DU -0.841167 1.7066 DUDX -2440.11 -460.379 3535.18 PRESSURE: 2940 -4397.89 -62.8844 -49.0993 -62.8844 -4438.59 31.2322 -49.0993 31.2322 -3922.92 GPRESSURE: 2940 -4409.59 -69.1314 -47.1208 -63.6231 -4442.37 34.2796 -49.5516 34.9817 -3922.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2591.4160 3607.4905 5549.7484 9.4698 -90942.6057 2365.8354 0.0000 0.0000 0.0000 -76818.6456 0.0000 -76818.6456 -76818.6456 0.0000 -4253.1327 -4258.2756 329585.6008 -4253.1327 -4258.2756 LINE MINIMIZER BRACKET: DX 0.000119847 0.00095021 DU -0.0462701 1.75287 DUDX -460.379 -15.6394 3535.18 PRESSURE: 2941 -4399.53 -63.1428 -48.986 -63.1428 -4440.41 31.1709 -48.986 31.1709 -3924.41 GPRESSURE: 2941 -4410.35 -69.446 -47.26 -63.8779 -4442.63 34.4442 -49.6852 35.1033 -3923.09 ENERGY: 2941 2591.9083 3607.7049 5549.7399 9.4658 -90943.3733 2365.9474 0.0000 0.0000 0.0000 -76818.6070 0.0000 -76818.6070 -76818.6070 0.0000 -4254.7860 -4258.6886 329585.6008 -4254.7860 -4258.6886 LINE MINIMIZER BRACKET: DX 0.000119847 9.5021e-05 DU -0.0462701 0.0385705 DUDX -460.379 -15.6394 337.394 PRESSURE: 2942 -4398.04 -62.9169 -49.0799 -62.9169 -4438.76 31.2173 -49.0799 31.2173 -3923.05 GPRESSURE: 2942 -4409.65 -69.1694 -47.1271 -63.6548 -4442.38 34.2875 -49.5568 34.9853 -3922.88 ENERGY: 2942 2591.4642 3607.5116 5549.7476 9.4694 -90942.6716 2365.8464 0.0000 0.0000 0.0000 -76818.6325 0.0000 -76818.6325 -76818.6325 0.0000 -4253.2840 -4258.3042 329585.6008 -4253.2840 -4258.3042 LINE MINIMIZER BRACKET: DX 0.000119847 9.5021e-06 DU -0.0462701 0.0130982 DUDX -460.379 -15.6394 19.643 PRESSURE: 2943 -4397.9 -62.8871 -49.0968 -62.8871 -4438.61 31.2305 -49.0968 31.2305 -3922.93 GPRESSURE: 2943 -4409.6 -69.1346 -47.121 -63.6259 -4442.37 34.2802 -49.5516 34.982 -3922.87 ENERGY: 2943 2591.4209 3607.4926 5549.7483 9.4698 -90942.6136 2365.8365 0.0000 0.0000 0.0000 -76818.6456 0.0000 -76818.6456 -76818.6456 0.0000 -4253.1493 -4258.2800 329585.6008 -4253.1493 -4258.2800 LINE MINIMIZER BRACKET: DX 9.5021e-07 8.55189e-06 DU -1.32434e-05 0.0131114 DUDX -15.6394 -12.0991 19.643 PRESSURE: 2944 -4397.92 -62.8905 -49.0956 -62.8905 -4438.63 31.2301 -49.0956 31.2301 -3922.94 GPRESSURE: 2944 -4409.6 -69.1385 -47.1221 -63.6292 -4442.38 34.2818 -49.5526 34.9832 -3922.87 ENERGY: 2944 2591.4252 3607.4945 5549.7483 9.4697 -90942.6212 2365.8375 0.0000 0.0000 0.0000 -76818.6461 0.0000 -76818.6461 -76818.6461 0.0000 -4253.1649 -4258.2846 329585.6008 -4253.1649 -4258.2846 LINE MINIMIZER BRACKET: DX 8.55189e-07 7.6967e-06 DU -0.000513277 0.0136247 DUDX -12.0991 -8.923 19.643 PRESSURE: 2945 -4397.93 -62.8935 -49.094 -62.8935 -4438.65 31.2297 -49.094 31.2297 -3922.95 GPRESSURE: 2945 -4409.61 -69.1419 -47.1225 -63.6322 -4442.38 34.2833 -49.5528 34.9846 -3922.87 ENERGY: 2945 2591.4291 3607.4962 5549.7482 9.4697 -90942.6258 2365.8384 0.0000 0.0000 0.0000 -76818.6443 0.0000 -76818.6443 -76818.6443 0.0000 -4253.1763 -4258.2861 329585.6008 -4253.1763 -4258.2861 LINE MINIMIZER BRACKET: DX 8.55189e-07 7.6967e-07 DU -0.000513277 0.00180397 DUDX -12.0991 -8.923 -6.06579 PRESSURE: 2946 -4397.92 -62.8905 -49.0956 -62.8905 -4438.63 31.2301 -49.0956 31.2301 -3922.94 GPRESSURE: 2946 -4409.6 -69.1385 -47.1221 -63.6292 -4442.38 34.2818 -49.5527 34.9832 -3922.87 ENERGY: 2946 2591.4252 3607.4945 5549.7483 9.4697 -90942.6212 2365.8375 0.0000 0.0000 0.0000 -76818.6461 0.0000 -76818.6461 -76818.6461 0.0000 -4253.1649 -4258.2846 329585.6008 -4253.1649 -4258.2846 LINE MINIMIZER REDUCING GRADIENT FROM 4732.21 TO 4.73221 PRESSURE: 2947 -4414.19 -59.9495 -51.6116 -59.9495 -4454.26 30.4603 -51.6116 30.4603 -3949.45 GPRESSURE: 2947 -4409.64 -67.1271 -51.4638 -61.1588 -4441.84 34.2753 -53.3882 34.7418 -3933.03 ENERGY: 2947 2596.6380 3609.2584 5549.6757 9.4374 -90951.9240 2366.4774 0.0000 0.0000 0.0000 -76820.4371 0.0000 -76820.4371 -76820.4371 0.0000 -4272.6325 -4261.5024 329585.6008 -4272.6325 -4261.5024 PRESSURE: 2948 -4431.6 -57.0861 -54.129 -57.0861 -4471 29.6333 -54.129 29.6333 -3977.09 GPRESSURE: 2948 -4409.89 -65.1789 -55.7956 -58.7531 -4441.42 34.2298 -57.2192 34.4571 -3943.35 ENERGY: 2948 2602.8635 3611.2566 5549.6210 9.4239 -90961.3121 2367.1923 0.0000 0.0000 0.0000 -76820.9549 0.0000 -76820.9549 -76820.9549 0.0000 -4293.2306 -4264.8863 329585.6008 -4293.2306 -4264.8863 PRESSURE: 2949 -4469.69 -51.2516 -59.2208 -51.2516 -4507.91 28.0449 -59.2208 28.0449 -4035.54 GPRESSURE: 2949 -4410.9 -61.1458 -64.4691 -53.7988 -4440.96 34.2497 -64.8939 33.9747 -3964.28 ENERGY: 2949 2618.3619 3615.9552 5549.5641 9.4547 -90980.2664 2368.8610 0.0000 0.0000 0.0000 -76818.0696 0.0000 -76818.0696 -76818.0696 0.0000 -4337.7147 -4272.0481 329585.6008 -4337.7147 -4272.0481 LINE MINIMIZER BRACKET: DX 0.0005321 0.0010642 DU -0.517739 2.88526 DUDX -2244.89 251.369 5279.02 PRESSURE: 2950 -4429.78 -57.3667 -53.8549 -57.3667 -4469.21 29.7424 -53.8549 29.7424 -3974.19 GPRESSURE: 2950 -4409.88 -65.3671 -55.3365 -58.9874 -4441.44 34.2598 -56.8113 34.5107 -3942.27 TIMING: 2950 CPU: 29.8496, 0.0097658/step Wall: 29.8496, 0.0097658/step, 0.00284836 hours remaining, 3712.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950 2602.1777 3611.0407 5549.6258 9.4244 -90960.3408 2367.1154 0.0000 0.0000 0.0000 -76820.9568 0.0000 -76820.9568 -76820.9568 0.0000 -4291.0598 -4264.5270 329585.6008 -4291.0598 -4264.5270 LINE MINIMIZER BRACKET: DX 0.000477479 5.4621e-05 DU -0.519662 0.00192319 DUDX -2244.89 -5.32487 251.369 PRESSURE: 2951 -4429.96 -57.3389 -53.8819 -57.3389 -4469.39 29.7338 -53.8819 29.7338 -3974.48 GPRESSURE: 2951 -4409.88 -65.3487 -55.3815 -58.9642 -4441.44 34.2584 -56.8519 34.5074 -3942.38 ENERGY: 2951 2602.2458 3611.0621 5549.6253 9.4244 -90960.4398 2367.1230 0.0000 0.0000 0.0000 -76820.9591 0.0000 -76820.9591 -76820.9591 0.0000 -4291.2787 -4264.5648 329585.6008 -4291.2787 -4264.5648 LINE MINIMIZER BRACKET: DX 5.4621e-06 4.91589e-05 DU -0.00234923 0.00427243 DUDX -5.32487 20.3319 251.369 PRESSURE: 2952 -4429.94 -57.3424 -53.8796 -57.3424 -4469.38 29.7337 -53.8796 29.7337 -3974.45 GPRESSURE: 2952 -4409.88 -65.3513 -55.3774 -58.9673 -4441.44 34.2575 -56.8482 34.5067 -3942.37 ENERGY: 2952 2602.2390 3611.0600 5549.6253 9.4244 -90960.4306 2367.1223 0.0000 0.0000 0.0000 -76820.9596 0.0000 -76820.9596 -76820.9596 0.0000 -4291.2575 -4264.5617 329585.6008 -4291.2575 -4264.5617 LINE MINIMIZER BRACKET: DX 4.91589e-06 5.4621e-07 DU -0.0027867 0.000437462 DUDX -5.32487 17.7646 20.3319 PRESSURE: 2953 -4429.92 -57.3451 -53.8773 -57.3451 -4469.36 29.7344 -53.8773 29.7344 -3974.43 GPRESSURE: 2953 -4409.88 -65.3531 -55.3734 -58.9695 -4441.44 34.2575 -56.8447 34.5069 -3942.36 ENERGY: 2953 2602.2329 3611.0581 5549.6254 9.4244 -90960.4219 2367.1216 0.0000 0.0000 0.0000 -76820.9596 0.0000 -76820.9596 -76820.9596 0.0000 -4291.2381 -4264.5585 329585.6008 -4291.2381 -4264.5585 LINE MINIMIZER BRACKET: DX 4.4243e-06 4.91589e-07 DU -0.00279407 7.37193e-06 DUDX -5.32487 15.4549 17.7646 PRESSURE: 2954 -4429.91 -57.3459 -53.8772 -57.3459 -4469.35 29.7339 -53.8772 29.7339 -3974.4 GPRESSURE: 2954 -4409.88 -65.3531 -55.3716 -58.9699 -4441.44 34.2565 -56.8435 34.5061 -3942.35 ENERGY: 2954 2602.2274 3611.0563 5549.6254 9.4244 -90960.4134 2367.1210 0.0000 0.0000 0.0000 -76820.9589 0.0000 -76820.9589 -76820.9589 0.0000 -4291.2199 -4264.5550 329585.6008 -4291.2199 -4264.5550 LINE MINIMIZER BRACKET: DX 4.4243e-07 4.91589e-07 DU -0.000651349 7.37193e-06 DUDX 13.3785 15.4549 17.7646 PRESSURE: 2955 -4429.92 -57.3451 -53.8773 -57.3451 -4469.36 29.7344 -53.8773 29.7344 -3974.43 GPRESSURE: 2955 -4409.88 -65.3531 -55.3734 -58.9695 -4441.44 34.2575 -56.8447 34.5069 -3942.36 ENERGY: 2955 2602.2329 3611.0581 5549.6254 9.4244 -90960.4219 2367.1216 0.0000 0.0000 0.0000 -76820.9596 0.0000 -76820.9596 -76820.9596 0.0000 -4291.2381 -4264.5585 329585.6008 -4291.2381 -4264.5585 LINE MINIMIZER REDUCING GRADIENT FROM 5297.65 TO 5.29765 PRESSURE: 2956 -4432.12 -60.6458 -53.2583 -60.6458 -4471.75 33.1864 -53.2583 33.1864 -3964.05 GPRESSURE: 2956 -4411.71 -67.5681 -55.0345 -61.3154 -4444.72 36.527 -55.77 37.0068 -3934.61 ENERGY: 2956 2602.5362 3611.0857 5549.5410 9.4591 -90963.1987 2367.6354 0.0000 0.0000 0.0000 -76822.9411 0.0000 -76822.9411 -76822.9411 0.0000 -4289.3068 -4263.6798 329585.6008 -4289.3068 -4263.6798 PRESSURE: 2957 -4435.44 -64.0056 -52.6172 -64.0056 -4475.29 36.6097 -52.6172 36.6097 -3954.82 GPRESSURE: 2957 -4413.62 -69.8521 -54.6561 -63.7228 -4448.02 38.7887 -54.6555 39.4935 -3926.95 ENERGY: 2957 2603.8716 3611.3665 5549.4778 9.5218 -90965.9724 2368.2377 0.0000 0.0000 0.0000 -76823.4968 0.0000 -76823.4968 -76823.4968 0.0000 -4288.5164 -4262.8625 329585.6008 -4288.5164 -4262.8625 PRESSURE: 2958 -4445.31 -70.7304 -51.42 -70.7304 -4486.1 43.3308 -51.42 43.3308 -3940.06 GPRESSURE: 2958 -4417.56 -74.3995 -53.9454 -68.5264 -4454.96 43.2538 -52.4861 44.3794 -3912.13 ENERGY: 2958 2609.6391 3612.6877 5549.4139 9.7309 -90971.6379 2369.7259 0.0000 0.0000 0.0000 -76820.4405 0.0000 -76820.4405 -76820.4405 0.0000 -4290.4910 -4261.5487 329585.6008 -4290.4910 -4261.5487 LINE MINIMIZER BRACKET: DX 0.000497871 0.000995741 DU -0.555682 3.05634 DUDX -2514.97 272.542 5879.21 PRESSURE: 2959 -4435.09 -63.6594 -52.6579 -63.6594 -4474.89 36.2819 -52.6579 36.2819 -3955.69 GPRESSURE: 2959 -4413.46 -69.6132 -54.6727 -63.4717 -4447.69 38.5752 -54.7436 39.2583 -3927.71 ENERGY: 2959 2603.6917 3611.3270 5549.4832 9.5143 -90965.7038 2368.1734 0.0000 0.0000 0.0000 -76823.5142 0.0000 -76823.5142 -76823.5142 0.0000 -4288.5545 -4262.9516 329585.6008 -4288.5545 -4262.9516 LINE MINIMIZER BRACKET: DX 0.000448083 4.97871e-05 DU -0.573088 0.0174059 DUDX -2514.97 -6.51006 272.542 PRESSURE: 2960 -4435.12 -63.6972 -52.6603 -63.6972 -4474.94 36.3118 -52.6603 36.3118 -3955.61 GPRESSURE: 2960 -4413.47 -69.6402 -54.6771 -63.4994 -4447.73 38.5936 -54.7411 39.2786 -3927.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2603.7092 3611.3309 5549.4827 9.5150 -90965.7351 2368.1798 0.0000 0.0000 0.0000 -76823.5175 0.0000 -76823.5175 -76823.5175 0.0000 -4288.5552 -4262.9474 329585.6008 -4288.5552 -4262.9474 LINE MINIMIZER BRACKET: DX 4.97871e-06 4.48083e-05 DU -0.00326757 0.0206735 DUDX -6.51006 21.3381 272.542 PRESSURE: 2961 -4435.11 -63.696 -52.6583 -63.696 -4474.93 36.3073 -52.6583 36.3073 -3955.62 GPRESSURE: 2961 -4413.46 -69.64 -54.6749 -63.4993 -4447.73 38.5902 -54.7394 39.2751 -3927.65 ENERGY: 2961 2603.7075 3611.3305 5549.4827 9.5150 -90965.7311 2368.1792 0.0000 0.0000 0.0000 -76823.5164 0.0000 -76823.5164 -76823.5164 0.0000 -4288.5542 -4262.9469 329585.6008 -4288.5542 -4262.9469 LINE MINIMIZER BRACKET: DX 4.97871e-07 4.48083e-05 DU -0.00112485 0.0206735 DUDX 18.5446 21.3381 272.542 PRESSURE: 2962 -4435.12 -63.6972 -52.6603 -63.6972 -4474.94 36.3118 -52.6603 36.3118 -3955.61 GPRESSURE: 2962 -4413.47 -69.6402 -54.6771 -63.4994 -4447.73 38.5936 -54.7411 39.2786 -3927.64 ENERGY: 2962 2603.7092 3611.3309 5549.4827 9.5150 -90965.7350 2368.1798 0.0000 0.0000 0.0000 -76823.5175 0.0000 -76823.5175 -76823.5175 0.0000 -4288.5552 -4262.9474 329585.6008 -4288.5552 -4262.9474 LINE MINIMIZER REDUCING GRADIENT FROM 4662.37 TO 4.66237 PRESSURE: 2963 -4412.31 -65.5746 -53.4128 -65.5746 -4449.75 35.9676 -53.4128 35.9676 -3930.45 GPRESSURE: 2963 -4410.81 -69.0305 -55.0136 -63.8284 -4442.75 36.7179 -54.665 37.6264 -3922.69 ENERGY: 2963 2596.9043 3609.5307 5549.3996 9.5687 -90959.2515 2368.4250 0.0000 0.0000 0.0000 -76825.4233 0.0000 -76825.4233 -76825.4233 0.0000 -4264.1698 -4258.7497 329585.6008 -4264.1698 -4258.7497 PRESSURE: 2964 -4390.53 -67.416 -54.2121 -67.416 -4425.57 35.6354 -54.2121 35.6354 -3906.43 GPRESSURE: 2964 -4408.25 -68.3887 -55.3879 -64.1157 -4437.78 34.8684 -54.6313 35.9881 -3917.9 ENERGY: 2964 2590.8644 3607.9619 5549.3354 9.6371 -90952.8299 2368.7511 0.0000 0.0000 0.0000 -76826.2800 0.0000 -76826.2800 -76826.2800 0.0000 -4240.8420 -4254.6436 329585.6008 -4240.8420 -4254.6436 PRESSURE: 2965 -4349.91 -71.2816 -55.6889 -71.2816 -4380.31 34.8242 -55.6889 34.8242 -3861.36 GPRESSURE: 2965 -4403.26 -67.2818 -56.0256 -64.8712 -4427.89 31.0344 -54.4421 32.5755 -3908.48 ENERGY: 2965 2581.0806 3605.5188 5549.2635 9.8177 -90940.0430 2369.6628 0.0000 0.0000 0.0000 -76824.6997 0.0000 -76824.6997 -76824.6997 0.0000 -4197.1907 -4246.5448 329585.6008 -4197.1907 -4246.5448 LINE MINIMIZER BRACKET: DX 0.000527103 0.00105421 DU -0.856709 1.58031 DUDX -2624.13 -580.692 3534.55 PRESSURE: 2966 -4384.62 -67.9513 -54.4079 -67.9513 -4419.01 35.536 -54.4079 35.536 -3899.93 GPRESSURE: 2966 -4407.55 -68.2313 -55.4672 -64.2134 -4436.4 34.346 -54.5936 35.5241 -3916.61 ENERGY: 2966 2589.3145 3607.5652 5549.3209 9.6588 -90951.0524 2368.8572 0.0000 0.0000 0.0000 -76826.3358 0.0000 -76826.3358 -76826.3358 0.0000 -4234.5222 -4253.5190 329585.6008 -4234.5222 -4253.5190 LINE MINIMIZER BRACKET: DX 0.000147174 0.000907032 DU -0.0558089 1.63612 DUDX -580.692 -8.60881 3534.55 PRESSURE: 2967 -4381.02 -68.2907 -54.5132 -68.2907 -4414.97 35.4492 -54.5132 35.4492 -3895.9 GPRESSURE: 2967 -4407.12 -68.1427 -55.4977 -64.2863 -4435.51 33.9985 -54.5544 35.2112 -3915.75 ENERGY: 2967 2588.3891 3607.3298 5549.3126 9.6727 -90949.9275 2368.9259 0.0000 0.0000 0.0000 -76826.2974 0.0000 -76826.2974 -76826.2974 0.0000 -4230.6307 -4252.7930 329585.6008 -4230.6307 -4252.7930 LINE MINIMIZER BRACKET: DX 0.000147174 9.07032e-05 DU -0.0558089 0.0383398 DUDX -580.692 -8.60881 343.995 PRESSURE: 2968 -4384.26 -67.9804 -54.4173 -67.9804 -4418.6 35.5293 -54.4173 35.5293 -3899.52 GPRESSURE: 2968 -4407.5 -68.2174 -55.4688 -64.2164 -4436.3 34.313 -54.5889 35.4945 -3916.52 ENERGY: 2968 2589.2210 3607.5414 5549.3200 9.6602 -90950.9359 2368.8639 0.0000 0.0000 0.0000 -76826.3294 0.0000 -76826.3294 -76826.3294 0.0000 -4234.1269 -4253.4414 329585.6008 -4234.1269 -4253.4414 LINE MINIMIZER BRACKET: DX 0.000147174 9.07032e-06 DU -0.0558089 0.00639478 DUDX -580.692 -8.60881 26.6826 PRESSURE: 2969 -4384.58 -67.9532 -54.4098 -67.9532 -4418.97 35.5351 -54.4098 35.5351 -3899.89 GPRESSURE: 2969 -4407.54 -68.2291 -55.4685 -64.2127 -4436.39 34.3424 -54.5941 35.5209 -3916.6 ENERGY: 2969 2589.3052 3607.5629 5549.3208 9.6589 -90951.0397 2368.8579 0.0000 0.0000 0.0000 -76826.3341 0.0000 -76826.3341 -76826.3341 0.0000 -4234.4814 -4253.5100 329585.6008 -4234.4814 -4253.5100 LINE MINIMIZER BRACKET: DX 0.000147174 9.07032e-07 DU -0.0558089 0.00163846 DUDX -580.692 -8.60881 -5.0782 PRESSURE: 2970 -4384.62 -67.9513 -54.4079 -67.9513 -4419.01 35.536 -54.4079 35.536 -3899.93 GPRESSURE: 2970 -4407.55 -68.2313 -55.4672 -64.2134 -4436.4 34.3461 -54.5936 35.5241 -3916.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2589.3145 3607.5652 5549.3209 9.6588 -90951.0524 2368.8572 0.0000 0.0000 0.0000 -76826.3358 0.0000 -76826.3358 -76826.3358 0.0000 -4234.5222 -4253.5190 329585.6008 -4234.5222 -4253.5190 LINE MINIMIZER REDUCING GRADIENT FROM 4841.12 TO 4.84112 PRESSURE: 2971 -4381.69 -69.3278 -55.5192 -69.3278 -4412.38 35.0779 -55.5192 35.0779 -3904.94 GPRESSURE: 2971 -4404.8 -69.3491 -57.1514 -65.8349 -4432.08 34.2053 -55.6812 34.8246 -3921.81 ENERGY: 2971 2588.3588 3607.4695 5549.2536 9.6130 -90952.3767 2369.4858 0.0000 0.0000 0.0000 -76828.1960 0.0000 -76828.1960 -76828.1960 0.0000 -4233.0011 -4252.8984 329585.6008 -4233.0011 -4252.8984 PRESSURE: 2972 -4379.64 -70.6457 -56.6284 -70.6457 -4406.94 34.6143 -56.6284 34.6143 -3911.12 GPRESSURE: 2972 -4402 -70.3842 -58.8225 -67.3763 -4427.93 34.0564 -56.7457 34.1147 -3927.23 ENERGY: 2972 2588.2282 3607.6226 5549.2051 9.5921 -90953.7646 2370.1979 0.0000 0.0000 0.0000 -76828.9186 0.0000 -76828.9186 -76828.9186 0.0000 -4232.5679 -4252.3845 329585.6008 -4232.5679 -4252.3845 PRESSURE: 2973 -4378.76 -73.4284 -58.8948 -73.4284 -4399.53 33.6141 -58.8948 33.6141 -3926.76 GPRESSURE: 2973 -4396.74 -72.5409 -62.1554 -70.5413 -4419.95 33.6851 -58.8939 32.5996 -3938.47 ENERGY: 2973 2590.4562 3608.6752 5549.1651 9.6261 -90956.7932 2371.8922 0.0000 0.0000 0.0000 -76826.9784 0.0000 -76826.9784 -76826.9784 0.0000 -4235.0200 -4251.7217 329585.6008 -4235.0200 -4251.7217 LINE MINIMIZER BRACKET: DX 0.000513677 0.00102735 DU -0.722565 1.94018 DUDX -2587.94 -320.458 4267.41 PRESSURE: 2974 -4379.38 -70.9278 -56.8617 -70.9278 -4405.99 34.5378 -56.8617 34.5378 -3912.47 GPRESSURE: 2974 -4401.48 -70.6063 -59.1637 -67.699 -4427.11 34.0439 -56.9704 33.9879 -3928.31 ENERGY: 2974 2588.3014 3607.6831 5549.1977 9.5910 -90954.0528 2370.3507 0.0000 0.0000 0.0000 -76828.9289 0.0000 -76828.9289 -76828.9289 0.0000 -4232.6150 -4252.2974 329585.6008 -4232.6150 -4252.2974 LINE MINIMIZER BRACKET: DX 0.000102735 0.000924619 DU -0.0103014 1.95048 DUDX -320.458 135.389 4267.41 PRESSURE: 2975 -4379.45 -70.8419 -56.806 -70.8419 -4406.26 34.5642 -56.806 34.5642 -3912.08 GPRESSURE: 2975 -4401.62 -70.5375 -59.0771 -67.6018 -4427.34 34.0524 -56.9172 34.029 -3928 ENERGY: 2975 2588.2770 3607.6647 5549.1998 9.5912 -90953.9672 2370.3065 0.0000 0.0000 0.0000 -76828.9282 0.0000 -76828.9282 -76828.9282 0.0000 -4232.5941 -4252.3192 329585.6008 -4232.5941 -4252.3192 LINE MINIMIZER BRACKET: DX 2.95113e-05 0.000924619 DU -0.000744279 1.95048 DUDX 4.40469 135.389 4267.41 PRESSURE: 2976 -4379.38 -70.9278 -56.8617 -70.9278 -4405.99 34.5378 -56.8617 34.5378 -3912.47 GPRESSURE: 2976 -4401.48 -70.6063 -59.1637 -67.699 -4427.11 34.0439 -56.9704 33.9879 -3928.31 ENERGY: 2976 2588.3014 3607.6831 5549.1977 9.5910 -90954.0528 2370.3507 0.0000 0.0000 0.0000 -76828.9289 0.0000 -76828.9289 -76828.9289 0.0000 -4232.6150 -4252.2974 329585.6008 -4232.6150 -4252.2974 LINE MINIMIZER REDUCING GRADIENT FROM 5277.14 TO 5.27714 PRESSURE: 2977 -4398.63 -72.4611 -58.4544 -72.4611 -4425.05 35.1869 -58.4544 35.1869 -3920.03 GPRESSURE: 2977 -4402.12 -72.1797 -59.9378 -69.9055 -4429.49 35.4182 -57.4801 34.9651 -3920.76 ENERGY: 2977 2594.0805 3608.7290 5549.1648 9.5267 -90963.6448 2371.3328 0.0000 0.0000 0.0000 -76830.8110 0.0000 -76830.8110 -76830.8110 0.0000 -4247.9064 -4250.7897 329585.6008 -4247.9064 -4250.7897 PRESSURE: 2978 -4418.94 -74.1057 -60.0643 -74.1057 -4445.29 35.9309 -60.0643 35.9309 -3928.76 GPRESSURE: 2978 -4402.76 -73.8513 -60.6972 -72.2072 -4431.88 36.8919 -57.9772 36.0452 -3913.3 ENERGY: 2978 2600.8832 3610.0659 5549.1550 9.4946 -90973.2286 2372.4173 0.0000 0.0000 0.0000 -76831.2124 0.0000 -76831.2124 -76831.2124 0.0000 -4264.3307 -4249.3147 329585.6008 -4264.3307 -4249.3147 PRESSURE: 2979 -4463.06 -77.4462 -63.3454 -77.4462 -4489.45 37.2916 -63.3454 37.2916 -3949.83 GPRESSURE: 2979 -4404.33 -77.1726 -62.1729 -76.7765 -4436.91 39.7357 -58.9524 38.0886 -3898.78 ENERGY: 2979 2617.5736 3613.6124 5549.2053 9.5262 -90992.5655 2374.9214 0.0000 0.0000 0.0000 -76827.7266 0.0000 -76827.7266 -76827.7266 0.0000 -4300.7805 -4246.6731 329585.6008 -4300.7805 -4246.6731 LINE MINIMIZER BRACKET: DX 0.000481706 0.000963413 DU -0.401433 3.48587 DUDX -2324.46 645.123 6653.29 PRESSURE: 2980 -4414.44 -73.7489 -59.7148 -73.7489 -4440.76 35.7585 -59.7148 35.7585 -3926.78 GPRESSURE: 2980 -4402.64 -73.49 -60.5362 -71.7095 -4431.34 36.5605 -57.8726 35.8005 -3914.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2599.3116 3609.7494 5549.1552 9.4989 -90971.1441 2372.1717 0.0000 0.0000 0.0000 -76831.2573 0.0000 -76831.2573 -76831.2573 0.0000 -4260.6577 -4249.6403 329585.6008 -4260.6577 -4249.6403 LINE MINIMIZER BRACKET: DX 0.000376612 0.000105094 DU -0.446246 0.0448129 DUDX -2324.46 -4.39581 645.123 LINE MINIMIZER REDUCING GRADIENT FROM 4419.67 TO 4.41967 PRESSURE: 2981 -4421.14 -72.3336 -60.6779 -72.3336 -4446.68 32.5615 -60.6779 32.5615 -3933.62 GPRESSURE: 2981 -4403 -70.8943 -59.6685 -70.2761 -4429.6 33.6238 -57.7455 33.3839 -3914.5 ENERGY: 2981 2601.3614 3609.9781 5549.1164 9.4912 -90975.9726 2373.0247 0.0000 0.0000 0.0000 -76833.0009 0.0000 -76833.0009 -76833.0009 0.0000 -4267.1465 -4249.0328 329585.6008 -4267.1465 -4249.0328 PRESSURE: 2982 -4428.97 -70.9589 -61.6936 -70.9589 -4453.7 29.3412 -61.6936 29.3412 -3941.43 GPRESSURE: 2982 -4403.6 -68.318 -58.8369 -68.874 -4428.01 30.6791 -57.6454 30.951 -3914.14 ENERGY: 2982 2604.2245 3610.4345 5549.0929 9.5033 -90980.9169 2373.9642 0.0000 0.0000 0.0000 -76833.6976 0.0000 -76833.6976 -76833.6976 0.0000 -4274.6997 -4248.5805 329585.6008 -4274.6997 -4248.5805 PRESSURE: 2983 -4447.25 -68.2456 -63.7382 -68.2456 -4470.71 22.8058 -63.7382 22.8058 -3959.9 GPRESSURE: 2983 -4404.74 -63.1792 -57.1107 -66.0752 -4424.93 24.7508 -57.403 26.0354 -3913.63 ENERGY: 2983 2612.3893 3612.0314 5549.0915 9.5867 -90990.8492 2376.1246 0.0000 0.0000 0.0000 -76831.6256 0.0000 -76831.6256 -76831.6256 0.0000 -4292.6217 -4247.7666 329585.6008 -4292.6217 -4247.7666 LINE MINIMIZER BRACKET: DX 0.000530491 0.00106098 DU -0.696682 2.07199 DUDX -2295.55 -164.141 4130.5 PRESSURE: 2984 -4430.69 -70.6814 -61.8912 -70.6814 -4455.25 28.7104 -61.8912 28.7104 -3943.11 GPRESSURE: 2984 -4403.76 -67.8008 -58.6624 -68.5905 -4427.72 30.1066 -57.6197 30.4789 -3914.08 ENERGY: 2984 2604.8946 3610.5531 5549.0900 9.5081 -90981.9310 2374.1629 0.0000 0.0000 0.0000 -76833.7223 0.0000 -76833.7223 -76833.7223 0.0000 -4276.3510 -4248.5218 329585.6008 -4276.3510 -4248.5218 LINE MINIMIZER BRACKET: DX 0.000106098 0.000954884 DU -0.0247104 2.0967 DUDX -164.141 263.292 4130.5 PRESSURE: 2985 -4430.23 -70.7547 -61.835 -70.7547 -4454.82 28.8836 -61.835 28.8836 -3942.67 GPRESSURE: 2985 -4403.73 -67.9372 -58.7048 -68.6651 -4427.78 30.2637 -57.6235 30.6106 -3914.1 ENERGY: 2985 2604.7137 3610.5207 5549.0907 9.5068 -90981.6607 2374.1099 0.0000 0.0000 0.0000 -76833.7190 0.0000 -76833.7190 -76833.7190 0.0000 -4275.9078 -4248.5362 329585.6008 -4275.9078 -4248.5362 LINE MINIMIZER BRACKET: DX 2.81491e-05 0.000954884 DU -0.00326343 2.0967 DUDX 149.756 263.292 4130.5 PRESSURE: 2986 -4430.69 -70.6814 -61.8912 -70.6814 -4455.25 28.7104 -61.8912 28.7104 -3943.11 GPRESSURE: 2986 -4403.76 -67.8008 -58.6624 -68.5905 -4427.72 30.1066 -57.6197 30.4789 -3914.08 ENERGY: 2986 2604.8946 3610.5531 5549.0900 9.5081 -90981.9311 2374.1629 0.0000 0.0000 0.0000 -76833.7223 0.0000 -76833.7223 -76833.7223 0.0000 -4276.3510 -4248.5218 329585.6008 -4276.3510 -4248.5218 LINE MINIMIZER REDUCING GRADIENT FROM 4706.63 TO 4.70663 PRESSURE: 2987 -4417.02 -72.4921 -60.9259 -72.4921 -4442.81 29.5418 -60.9259 29.5418 -3935.55 GPRESSURE: 2987 -4404.46 -69.2097 -57.8951 -70.5642 -4428.75 31.2395 -57.9481 32.0922 -3917.75 ENERGY: 2987 2600.1801 3609.0980 5549.0532 9.5377 -90978.1848 2374.8709 0.0000 0.0000 0.0000 -76835.4448 0.0000 -76835.4448 -76835.4448 0.0000 -4265.1277 -4250.3192 329585.6008 -4265.1277 -4250.3192 PRESSURE: 2988 -4404.4 -74.4069 -60.0148 -74.4069 -4431.48 30.2526 -60.0148 30.2526 -3929.22 GPRESSURE: 2988 -4405.21 -70.6975 -57.1508 -72.6084 -4429.83 32.2694 -58.3134 33.5992 -3921.69 ENERGY: 2988 2596.2953 3607.8661 5549.0359 9.5943 -90974.5272 2375.6807 0.0000 0.0000 0.0000 -76836.0549 0.0000 -76836.0549 -76836.0549 0.0000 -4255.0307 -4252.2469 329585.6008 -4255.0307 -4252.2469 PRESSURE: 2989 -4382.17 -78.3352 -58.2993 -78.3352 -4412.22 31.7098 -58.2993 31.7098 -3919.6 GPRESSURE: 2989 -4406.78 -73.6896 -55.6885 -76.7048 -4432.23 34.3983 -59.0634 36.6631 -3929.8 ENERGY: 2989 2591.0223 3606.0719 5549.0581 9.7885 -90967.3160 2377.6349 0.0000 0.0000 0.0000 -76833.7404 0.0000 -76833.7404 -76833.7404 0.0000 -4237.9986 -4256.2693 329585.6008 -4237.9986 -4256.2693 LINE MINIMIZER BRACKET: DX 0.00049362 0.000987239 DU -0.610056 2.31446 DUDX -2360 0.801211 4780.81 PRESSURE: 2990 -4405.63 -74.2221 -60.1202 -74.2221 -4432.56 30.1975 -60.1202 30.1975 -3929.8 GPRESSURE: 2990 -4405.16 -70.5564 -57.2399 -72.411 -4429.73 32.181 -58.2927 33.4648 -3921.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2596.6464 3607.9792 5549.0368 9.5874 -90974.8975 2375.5950 0.0000 0.0000 0.0000 -76836.0527 0.0000 -76836.0527 -76836.0527 0.0000 -4256.0000 -4252.0596 329585.6008 -4256.0000 -4252.0596 LINE MINIMIZER BRACKET: DX 4.9362e-05 0.000987239 DU -0.00217684 2.31446 DUDX -235.948 0.801211 4780.81 PRESSURE: 2991 -4404.52 -74.3826 -60.0284 -74.3826 -4431.59 30.2498 -60.0284 30.2498 -3929.28 GPRESSURE: 2991 -4405.21 -70.6775 -57.1633 -72.5824 -4429.83 32.2631 -58.3144 33.5888 -3921.66 ENERGY: 2991 2596.3300 3607.8773 5549.0360 9.5936 -90974.5678 2375.6721 0.0000 0.0000 0.0000 -76836.0588 0.0000 -76836.0588 -76836.0588 0.0000 -4255.1314 -4252.2324 329585.6008 -4255.1314 -4252.2324 LINE MINIMIZER BRACKET: DX 4.44258e-05 4.9362e-06 DU -0.00612325 0.00394641 DUDX -235.948 -22.8841 0.801211 PRESSURE: 2992 -4404.51 -74.3841 -60.0269 -74.3841 -4431.58 30.2501 -60.0269 30.2501 -3929.27 GPRESSURE: 2992 -4405.21 -70.6786 -57.162 -72.584 -4429.83 32.2637 -58.3142 33.5899 -3921.66 ENERGY: 2992 2596.3265 3607.8762 5549.0360 9.5937 -90974.5645 2375.6730 0.0000 0.0000 0.0000 -76836.0591 0.0000 -76836.0591 -76836.0591 0.0000 -4255.1222 -4252.2348 329585.6008 -4255.1222 -4252.2348 LINE MINIMIZER BRACKET: DX 4.9362e-07 4.44258e-06 DU -0.000301783 0.00424819 DUDX -22.8841 -20.5154 0.801211 PRESSURE: 2993 -4404.5 -74.385 -60.0282 -74.385 -4431.57 30.2498 -60.0282 30.2498 -3929.27 GPRESSURE: 2993 -4405.22 -70.6789 -57.1631 -72.5852 -4429.83 32.2638 -58.3167 33.5902 -3921.67 ENERGY: 2993 2596.3234 3607.8752 5549.0360 9.5937 -90974.5624 2375.6737 0.0000 0.0000 0.0000 -76836.0603 0.0000 -76836.0603 -76836.0603 0.0000 -4255.1149 -4252.2377 329585.6008 -4255.1149 -4252.2377 LINE MINIMIZER BRACKET: DX 4.44258e-07 3.99832e-06 DU -0.00121214 0.00546033 DUDX -20.5154 -18.4033 0.801211 PRESSURE: 2994 -4404.49 -74.3866 -60.0275 -74.3866 -4431.56 30.2504 -60.0275 30.2504 -3929.26 GPRESSURE: 2994 -4405.22 -70.6802 -57.1626 -72.5869 -4429.83 32.2647 -58.317 33.5915 -3921.67 ENERGY: 2994 2596.3206 3607.8743 5549.0359 9.5938 -90974.5594 2375.6744 0.0000 0.0000 0.0000 -76836.0603 0.0000 -76836.0603 -76836.0603 0.0000 -4255.1072 -4252.2392 329585.6008 -4255.1072 -4252.2392 LINE MINIMIZER BRACKET: DX 4.44258e-07 3.99832e-07 DU -0.00121214 9.43338e-06 DUDX -20.5154 -18.4033 -16.4839 PRESSURE: 2995 -4404.5 -74.385 -60.0282 -74.385 -4431.57 30.2498 -60.0282 30.2498 -3929.27 GPRESSURE: 2995 -4405.22 -70.6789 -57.1631 -72.5853 -4429.83 32.2638 -58.3167 33.5902 -3921.67 ENERGY: 2995 2596.3234 3607.8752 5549.0360 9.5937 -90974.5624 2375.6737 0.0000 0.0000 0.0000 -76836.0603 0.0000 -76836.0603 -76836.0603 0.0000 -4255.1149 -4252.2377 329585.6008 -4255.1149 -4252.2377 LINE MINIMIZER REDUCING GRADIENT FROM 5031.81 TO 5.03181 PRESSURE: 2996 -4392.45 -73.0397 -60.9547 -73.0397 -4420.08 31.0356 -60.9547 31.0356 -3912.37 GPRESSURE: 2996 -4404.32 -70.7447 -59.423 -72.4317 -4430.85 33.1563 -61.0498 34.5212 -3917.41 ENERGY: 2996 2592.6545 3606.3621 5549.0222 9.5916 -90971.7036 2376.1647 0.0000 0.0000 0.0000 -76837.9085 0.0000 -76837.9085 -76837.9085 0.0000 -4241.6361 -4250.8594 329585.6008 -4241.6361 -4250.8594 PRESSURE: 2997 -4381.41 -71.8015 -61.959 -71.8015 -4409.82 31.7323 -61.959 31.7323 -3896.62 GPRESSURE: 2997 -4403.42 -70.8746 -61.7186 -72.3461 -4432.01 33.9784 -63.8256 35.3795 -3913.32 ENERGY: 2997 2589.8595 3605.0942 5549.0222 9.6138 -90968.9216 2376.7649 0.0000 0.0000 0.0000 -76838.5670 0.0000 -76838.5670 -76838.5670 0.0000 -4229.2867 -4249.5830 329585.6008 -4229.2867 -4249.5830 PRESSURE: 2998 -4362.36 -69.4581 -64.0917 -69.4581 -4392.53 33.0014 -64.0917 33.0014 -3868.22 GPRESSURE: 2998 -4401.54 -71.1614 -66.3487 -72.1875 -4434.3 35.5432 -69.4168 36.9914 -3905.33 ENERGY: 2998 2586.9030 3603.2940 5549.0634 9.7305 -90963.3811 2378.3232 0.0000 0.0000 0.0000 -76836.0670 0.0000 -76836.0670 -76836.0670 0.0000 -4207.7058 -4247.0599 329585.6008 -4207.7058 -4247.0599 LINE MINIMIZER BRACKET: DX 0.000490527 0.000981054 DU -0.658523 2.50004 DUDX -2533.22 -16.8533 5082.81 PRESSURE: 2999 -4379.33 -71.5459 -62.1893 -71.5459 -4407.95 31.8494 -62.1893 31.8494 -3893.62 GPRESSURE: 2999 -4403.24 -70.885 -62.2023 -72.3172 -4432.29 34.1236 -64.4086 35.5292 -3912.53 ENERGY: 2999 2589.4056 3604.8701 5549.0238 9.6212 -90968.3895 2376.8986 0.0000 0.0000 0.0000 -76838.5702 0.0000 -76838.5702 -76838.5702 0.0000 -4226.9694 -4249.3567 329585.6008 -4226.9694 -4249.3567 LINE MINIMIZER BRACKET: DX 9.81054e-05 0.000882949 DU -0.00317419 2.50322 DUDX -16.8533 488.756 5082.81 PRESSURE: 3000 -4380.3 -71.673 -62.0939 -71.673 -4408.82 31.7956 -62.0939 31.7956 -3895.02 GPRESSURE: 3000 -4403.32 -70.888 -61.9872 -72.3389 -4432.16 34.0566 -64.1476 35.4586 -3912.9 TIMING: 3000 CPU: 30.3382, 0.00977276/step Wall: 30.3382, 0.00977274/step, 0.00271465 hours remaining, 3718.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 2589.6141 3604.9740 5549.0230 9.6176 -90968.6365 2376.8353 0.0000 0.0000 0.0000 -76838.5726 0.0000 -76838.5726 -76838.5726 0.0000 -4228.0480 -4249.4606 329585.6008 -4228.0480 -4249.4606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 5.20983e-05 4.60071e-05 DU -0.00553101 0.00235682 DUDX -16.8533 251.537 488.756 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 -4380.68 -71.7097 -62.043 -71.7097 -4409.16 31.7793 -62.043 31.7793 -3895.59 GPRESSURE: 3001 -4403.34 -70.8757 -61.8891 -72.3325 -4432.09 34.0354 -64.0312 35.4361 -3913.05 ENERGY: 3001 2589.6992 3605.0160 5549.0227 9.6163 -90968.7300 2376.8104 0.0000 0.0000 0.0000 -76838.5655 0.0000 -76838.5655 -76838.5655 0.0000 -4228.4743 -4249.4957 329585.6008 -4228.4743 -4249.4957 LINE MINIMIZER BRACKET: DX 1.83178e-05 4.60071e-05 DU -0.00709887 0.00235682 DUDX 156.977 251.537 488.756 PRESSURE: 3002 -4380.3 -71.673 -62.0939 -71.673 -4408.82 31.7956 -62.0939 31.7956 -3895.02 GPRESSURE: 3002 -4403.32 -70.888 -61.9872 -72.3389 -4432.16 34.0566 -64.1476 35.4586 -3912.9 ENERGY: 3002 2589.6141 3604.9740 5549.0230 9.6176 -90968.6366 2376.8353 0.0000 0.0000 0.0000 -76838.5726 0.0000 -76838.5726 -76838.5726 0.0000 -4228.0480 -4249.4607 329585.6008 -4228.0480 -4249.4607 LINE MINIMIZER REDUCING GRADIENT FROM 4632.66 TO 4.63266 PRESSURE: 3003 -4393.26 -69.1216 -59.1641 -69.1216 -4419.52 28.8381 -59.1641 28.8381 -3910.1 GPRESSURE: 3003 -4404.06 -69.9402 -59.0522 -71.5341 -4430.68 30.6851 -61.0051 31.87 -3916.88 ENERGY: 3003 2592.8950 3606.0655 5549.0012 9.6320 -90975.5399 2377.6679 0.0000 0.0000 0.0000 -76840.2783 0.0000 -76840.2783 -76840.2783 0.0000 -4240.9575 -4250.5432 329585.6008 -4240.9575 -4250.5432 PRESSURE: 3004 -4407.22 -66.5852 -56.2736 -66.5852 -4431.08 25.7597 -56.2736 25.7597 -3926.09 GPRESSURE: 3004 -4404.82 -68.9776 -56.1082 -70.7061 -4429.01 27.2176 -57.8588 28.1713 -3920.83 ENERGY: 3004 2597.0636 3607.3898 5548.9974 9.6733 -90982.3640 2378.6086 0.0000 0.0000 0.0000 -76840.6313 0.0000 -76840.6313 -76840.6313 0.0000 -4254.7949 -4251.5520 329585.6008 -4254.7949 -4251.5520 PRESSURE: 3005 -4438.13 -61.7708 -50.6122 -61.7708 -4457.9 19.5784 -50.6122 19.5784 -3961.55 GPRESSURE: 3005 -4406.31 -67.2238 -50.2193 -69.2346 -4426.18 20.3338 -51.5605 20.8155 -3929.39 ENERGY: 3005 2608.0723 3610.7388 5549.0444 9.8373 -90996.3141 2380.8436 0.0000 0.0000 0.0000 -76837.7778 0.0000 -76837.7778 -76837.7778 0.0000 -4285.8611 -4253.9602 329585.6008 -4285.8611 -4253.9602 LINE MINIMIZER BRACKET: DX 0.000494055 0.000988111 DU -0.353008 2.85355 DUDX -2131.79 386.569 5492.95 PRESSURE: 3006 -4404.62 -67.0512 -56.7735 -67.0512 -4428.99 26.3056 -56.7735 26.3056 -3923.21 GPRESSURE: 3006 -4404.61 -69.1701 -56.6209 -70.8756 -4429.32 27.8303 -58.41 28.8258 -3920.14 ENERGY: 3006 2596.2675 3607.1405 5548.9967 9.6641 -90981.1493 2378.4353 0.0000 0.0000 0.0000 -76840.6452 0.0000 -76840.6452 -76840.6452 0.0000 -4252.2726 -4251.3553 329585.6008 -4252.2726 -4251.3553 LINE MINIMIZER BRACKET: DX 0.000407329 8.67269e-05 DU -0.366846 0.0138385 DUDX -2131.79 -57.1175 386.569 PRESSURE: 3007 -4404.96 -66.9873 -56.6986 -66.9873 -4429.27 26.2249 -56.6986 26.2249 -3923.59 GPRESSURE: 3007 -4404.64 -69.1428 -56.545 -70.851 -4429.28 27.7411 -58.3285 28.7303 -3920.23 ENERGY: 3007 2596.3709 3607.1729 5548.9968 9.6653 -90981.3115 2378.4580 0.0000 0.0000 0.0000 -76840.6477 0.0000 -76840.6477 -76840.6477 0.0000 -4252.6057 -4251.3838 329585.6008 -4252.6057 -4251.3838 LINE MINIMIZER BRACKET: DX 1.14307e-05 7.52962e-05 DU -0.0025281 0.0163666 DUDX -57.1175 1.31711 386.569 LINE MINIMIZER REDUCING GRADIENT FROM 4293.06 TO 4.29306 PRESSURE: 3008 -4420.79 -68.1272 -56.0456 -68.1272 -4447.83 27.1376 -56.0456 27.1376 -3937.88 GPRESSURE: 3008 -4405 -70.2631 -55.6486 -72.6643 -4431.02 28.3388 -57.1139 29.2297 -3919.9 ENERGY: 3008 2600.8605 3608.8046 5548.9562 9.6540 -90989.9746 2379.3981 0.0000 0.0000 0.0000 -76842.3012 0.0000 -76842.3012 -76842.3012 0.0000 -4268.8358 -4251.9741 329585.6008 -4268.8358 -4251.9741 PRESSURE: 3009 -4437.51 -69.3628 -55.479 -69.3628 -4467.59 27.9777 -55.479 27.9777 -3953.33 GPRESSURE: 3009 -4405.37 -71.4523 -54.7945 -74.548 -4433 28.8897 -55.9452 29.6787 -3919.89 ENERGY: 3009 2606.1406 3610.6468 5548.9301 9.6597 -90998.7772 2380.4340 0.0000 0.0000 0.0000 -76842.9660 0.0000 -76842.9660 -76842.9660 0.0000 -4286.1432 -4252.7508 329585.6008 -4286.1432 -4252.7508 PRESSURE: 3010 -4473.76 -71.9293 -54.4294 -71.9293 -4509.86 29.6292 -54.4294 29.6292 -3986.77 GPRESSURE: 3010 -4406.2 -73.8557 -53.0594 -78.3445 -4436.85 30.031 -53.5886 30.5777 -3919.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2619.0732 3614.9643 5548.9220 9.7219 -91016.3683 2382.8128 0.0000 0.0000 0.0000 -76840.8741 0.0000 -76840.8741 -76840.8741 0.0000 -4323.4640 -4254.3185 329585.6008 -4323.4640 -4254.3185 LINE MINIMIZER BRACKET: DX 0.000522047 0.00104409 DU -0.664805 2.09191 DUDX -2184.55 -67.3643 4204.66 PRESSURE: 3011 -4440.96 -69.6133 -55.3719 -69.6133 -4471.64 28.1857 -55.3719 28.1857 -3956.53 GPRESSURE: 3011 -4405.44 -71.6899 -54.6234 -74.9258 -4433.38 29.0446 -55.7144 29.8095 -3919.89 ENERGY: 3011 2607.2914 3611.0406 5548.9266 9.6628 -91000.5335 2380.6530 0.0000 0.0000 0.0000 -76842.9589 0.0000 -76842.9589 -76842.9589 0.0000 -4289.7090 -4252.9027 329585.6008 -4289.7090 -4252.9027 LINE MINIMIZER BRACKET: DX 0.000522047 0.000104409 DU -0.664805 0.00708834 DUDX -2184.55 -67.3643 357.418 PRESSURE: 3012 -4438.36 -69.4202 -55.4538 -69.4202 -4468.59 28.0307 -55.4538 28.0307 -3954.12 GPRESSURE: 3012 -4405.38 -71.5071 -54.7537 -74.6366 -4433.09 28.9287 -55.8889 29.7135 -3919.88 ENERGY: 3012 2606.4242 3610.7441 5548.9292 9.6604 -90999.2092 2380.4881 0.0000 0.0000 0.0000 -76842.9632 0.0000 -76842.9632 -76842.9632 0.0000 -4287.0215 -4252.7826 329585.6008 -4287.0215 -4252.7826 LINE MINIMIZER BRACKET: DX 0.000522047 2.60009e-05 DU -0.664805 0.00284289 DUDX -2184.55 -67.3643 38.3321 PRESSURE: 3013 -4437.67 -69.3801 -55.4775 -69.3801 -4467.78 27.9873 -55.4775 27.9873 -3953.47 GPRESSURE: 3013 -4405.36 -71.4692 -54.7902 -74.5711 -4433.02 28.8967 -55.9374 29.6845 -3919.88 ENERGY: 3013 2606.1945 3610.6653 5548.9299 9.6598 -90998.8568 2380.4443 0.0000 0.0000 0.0000 -76842.9630 0.0000 -76842.9630 -76842.9630 0.0000 -4286.3074 -4252.7535 329585.6008 -4286.3074 -4252.7535 LINE MINIMIZER BRACKET: DX 0.000522047 4.95618e-06 DU -0.664805 0.00304301 DUDX -2184.55 -67.3643 -47.239 PRESSURE: 3014 -4437.51 -69.3628 -55.479 -69.3628 -4467.59 27.9777 -55.479 27.9777 -3953.33 GPRESSURE: 3014 -4405.37 -71.4523 -54.7945 -74.548 -4433 28.8897 -55.9452 29.6787 -3919.89 ENERGY: 3014 2606.1406 3610.6468 5548.9301 9.6597 -90998.7772 2380.4340 0.0000 0.0000 0.0000 -76842.9660 0.0000 -76842.9660 -76842.9660 0.0000 -4286.1432 -4252.7508 329585.6008 -4286.1432 -4252.7508 LINE MINIMIZER REDUCING GRADIENT FROM 4811.08 TO 4.81108 PRESSURE: 3015 -4428.2 -69.2192 -59.1217 -69.2192 -4460.02 29.2624 -59.1217 29.2624 -3939.88 GPRESSURE: 3015 -4401.55 -70.2948 -59.4384 -73.5276 -4431.68 30.3045 -59.9106 31.3931 -3914.99 ENERGY: 3015 2604.2987 3610.2209 5548.8748 9.5693 -90998.7873 2381.0581 0.0000 0.0000 0.0000 -76844.7654 0.0000 -76844.7654 -76844.7654 0.0000 -4276.0354 -4249.4068 329585.6008 -4276.0354 -4249.4068 PRESSURE: 3016 -4419.91 -69.1495 -62.79 -69.1495 -4453.57 30.469 -62.79 30.469 -3927.58 GPRESSURE: 3016 -4397.77 -69.168 -64.0722 -72.5348 -4430.43 31.6669 -63.8696 33.0455 -3910.31 ENERGY: 3016 2603.2779 3610.0331 5548.8345 9.5014 -90998.8608 2381.7835 0.0000 0.0000 0.0000 -76845.4303 0.0000 -76845.4303 -76845.4303 0.0000 -4267.0187 -4246.1717 329585.6008 -4267.0187 -4246.1717 PRESSURE: 3017 -4406.23 -69.0457 -70.3865 -69.0457 -4443.68 32.7377 -70.3865 32.7377 -3905.88 GPRESSURE: 3017 -4390.14 -66.825 -73.4995 -70.4471 -4427.78 34.3141 -71.9559 36.2585 -3901.15 ENERGY: 3017 2603.7019 3610.3726 5548.7989 9.4330 -90998.9314 2383.5568 0.0000 0.0000 0.0000 -76843.0682 0.0000 -76843.0682 -76843.0682 0.0000 -4251.9299 -4239.6876 329585.6008 -4251.9299 -4239.6876 LINE MINIMIZER BRACKET: DX 0.000492377 0.000984754 DU -0.664847 2.36206 DUDX -2432.53 -44.5451 4771.45 PRESSURE: 3018 -4418.39 -69.0994 -63.5442 -69.0994 -4452.39 30.7106 -63.5442 30.7106 -3925.23 GPRESSURE: 3018 -4397.04 -68.9039 -65.014 -72.2929 -4430.16 31.9442 -64.6763 33.3773 -3909.39 ENERGY: 3018 2603.1723 3610.0241 5548.8283 9.4905 -90998.8759 2381.9411 0.0000 0.0000 0.0000 -76845.4195 0.0000 -76845.4195 -76845.4195 0.0000 -4265.3375 -4245.5291 329585.6008 -4265.3375 -4245.5291 LINE MINIMIZER BRACKET: DX 0.000492377 9.84754e-05 DU -0.664847 0.0107563 DUDX -2432.53 -44.5451 434.522 PRESSURE: 3019 -4419.68 -69.1442 -62.9026 -69.1442 -4453.4 30.5047 -62.9026 30.5047 -3927.24 GPRESSURE: 3019 -4397.67 -69.1312 -64.2115 -72.5018 -4430.39 31.7079 -63.9897 33.094 -3910.19 ENERGY: 3019 2603.2606 3610.0312 5548.8336 9.4998 -90998.8652 2381.8061 0.0000 0.0000 0.0000 -76845.4340 0.0000 -76845.4340 -76845.4340 0.0000 -4266.7754 -4246.0812 329585.6008 -4266.7754 -4246.0812 LINE MINIMIZER BRACKET: DX 1.42632e-05 8.42122e-05 DU -0.0036717 0.014428 DUDX -44.5451 24.7492 434.522 PRESSURE: 3020 -4419.71 -69.1435 -62.8907 -69.1435 -4453.42 30.5027 -62.8907 30.5027 -3927.28 GPRESSURE: 3020 -4397.68 -69.1336 -64.1969 -72.5038 -4430.4 31.7052 -63.9771 33.0909 -3910.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2603.2623 3610.0314 5548.8337 9.5000 -90998.8683 2381.8038 0.0000 0.0000 0.0000 -76845.4372 0.0000 -76845.4372 -76845.4372 0.0000 -4266.8038 -4246.0943 329585.6008 -4266.8038 -4246.0943 LINE MINIMIZER BRACKET: DX 1.28369e-05 1.42632e-06 DU -0.00686 0.0031883 DUDX -44.5451 17.8025 24.7492 PRESSURE: 3021 -4419.73 -69.1419 -62.8811 -69.1419 -4453.44 30.4987 -62.8811 30.4987 -3927.31 GPRESSURE: 3021 -4397.69 -69.1348 -64.1848 -72.5046 -4430.41 31.7007 -63.9668 33.0856 -3910.22 ENERGY: 3021 2603.2638 3610.0316 5548.8338 9.5001 -90998.8690 2381.8018 0.0000 0.0000 0.0000 -76845.4380 0.0000 -76845.4380 -76845.4380 0.0000 -4266.8270 -4246.1038 329585.6008 -4266.8270 -4246.1038 LINE MINIMIZER BRACKET: DX 1.15532e-05 1.28369e-06 DU -0.0076921 0.000832104 DUDX -44.5451 11.5593 17.8025 PRESSURE: 3022 -4419.75 -69.141 -62.8715 -69.141 -4453.45 30.5001 -62.8715 30.5001 -3927.34 GPRESSURE: 3022 -4397.7 -69.1367 -64.1728 -72.5061 -4430.41 31.7016 -63.9567 33.0859 -3910.23 ENERGY: 3022 2603.2652 3610.0317 5548.8338 9.5002 -90998.8673 2381.7999 0.0000 0.0000 0.0000 -76845.4364 0.0000 -76845.4364 -76845.4364 0.0000 -4266.8451 -4246.1095 329585.6008 -4266.8451 -4246.1095 LINE MINIMIZER BRACKET: DX 1.15532e-06 1.28369e-06 DU -0.00162309 0.000832104 DUDX 5.93835 11.5593 17.8025 PRESSURE: 3023 -4419.73 -69.1419 -62.8811 -69.1419 -4453.44 30.4987 -62.8811 30.4987 -3927.31 GPRESSURE: 3023 -4397.69 -69.1348 -64.1848 -72.5046 -4430.41 31.7007 -63.9668 33.0856 -3910.22 ENERGY: 3023 2603.2638 3610.0316 5548.8338 9.5001 -90998.8690 2381.8018 0.0000 0.0000 0.0000 -76845.4380 0.0000 -76845.4380 -76845.4380 0.0000 -4266.8270 -4246.1038 329585.6008 -4266.8270 -4246.1038 LINE MINIMIZER REDUCING GRADIENT FROM 4940.35 TO 4.94035 PRESSURE: 3024 -4399.32 -69.6282 -60.0886 -69.6282 -4429.46 29.9047 -60.0886 29.9047 -3914.47 GPRESSURE: 3024 -4395.37 -69.3485 -62.1719 -71.794 -4426.16 30.6683 -60.8385 32.5602 -3915.51 ENERGY: 3024 2596.9445 3608.8283 5548.7651 9.4417 -90993.5188 2382.3370 0.0000 0.0000 0.0000 -76847.2022 0.0000 -76847.2022 -76847.2022 0.0000 -4247.7502 -4245.6821 329585.6008 -4247.7502 -4245.6821 PRESSURE: 3025 -4379.91 -70.1093 -57.4001 -70.1093 -4406.68 29.2665 -57.4001 29.2665 -3902.71 GPRESSURE: 3025 -4392.99 -69.5024 -60.2194 -71.032 -4421.98 29.6139 -57.7679 32.0018 -3920.94 ENERGY: 3025 2591.4508 3607.8631 5548.7114 9.4079 -90988.1825 2382.9766 0.0000 0.0000 0.0000 -76847.7727 0.0000 -76847.7727 -76847.7727 0.0000 -4229.7665 -4245.3029 329585.6008 -4229.7665 -4245.3029 PRESSURE: 3026 -4344.42 -71.3009 -51.9529 -71.3009 -4364.52 27.9913 -51.9529 27.9913 -3882.27 GPRESSURE: 3026 -4388.38 -69.8767 -56.0979 -69.5751 -4413.62 27.5591 -51.4425 30.9042 -3931.97 ENERGY: 3026 2582.9539 3606.6469 5548.6490 9.4150 -90977.5522 2384.5846 0.0000 0.0000 0.0000 -76845.3028 0.0000 -76845.3028 -76845.3028 0.0000 -4197.0685 -4244.6582 329585.6008 -4197.0685 -4244.6582 LINE MINIMIZER BRACKET: DX 0.000478975 0.00095795 DU -0.57051 2.46986 DUDX -2469.52 14.9762 5043.21 PRESSURE: 3027 -4381.81 -70.0559 -57.6729 -70.0559 -4408.92 29.3278 -57.6729 29.3278 -3903.83 GPRESSURE: 3027 -4393.23 -69.4841 -60.4194 -71.1071 -4422.41 29.7155 -58.0817 32.054 -3920.38 ENERGY: 3027 2591.9630 3607.9489 5548.7161 9.4102 -90988.7177 2382.9078 0.0000 0.0000 0.0000 -76847.7718 0.0000 -76847.7718 -76847.7718 0.0000 -4231.5184 -4245.3412 329585.6008 -4231.5184 -4245.3412 LINE MINIMIZER BRACKET: DX 4.78975e-05 0.00095795 DU -0.000926033 2.46986 DUDX -234.239 14.9762 5043.21 PRESSURE: 3028 -4380.32 -70.0876 -57.4636 -70.0876 -4407.16 29.2924 -57.4636 29.2924 -3902.94 GPRESSURE: 3028 -4393.04 -69.4886 -60.267 -71.0376 -4422.06 29.648 -57.8404 32.0251 -3920.8 ENERGY: 3028 2591.5619 3607.8816 5548.7124 9.4084 -90988.2921 2382.9615 0.0000 0.0000 0.0000 -76847.7663 0.0000 -76847.7663 -76847.7663 0.0000 -4230.1394 -4245.3030 329585.6008 -4230.1394 -4245.3030 LINE MINIMIZER BRACKET: DX 1.04536e-05 0.00095795 DU -0.00639369 2.46986 DUDX -39.3298 14.9762 5043.21 PRESSURE: 3029 -4379.95 -70.1062 -57.4067 -70.1062 -4406.73 29.2703 -57.4067 29.2703 -3902.74 GPRESSURE: 3029 -4393 -69.5002 -60.2245 -71.031 -4421.99 29.6185 -57.7754 32.0053 -3920.93 ENERGY: 3029 2591.4619 3607.8649 5548.7115 9.4080 -90988.1969 2382.9751 0.0000 0.0000 0.0000 -76847.7755 0.0000 -76847.7755 -76847.7755 0.0000 -4229.8077 -4245.3069 329585.6008 -4229.8077 -4245.3069 LINE MINIMIZER BRACKET: DX 9.40823e-06 1.04536e-06 DU -0.00922535 0.00283166 DUDX -39.3298 9.53506 14.9762 PRESSURE: 3030 -4379.99 -70.1026 -57.4126 -70.1026 -4406.77 29.2722 -57.4126 29.2722 -3902.76 GPRESSURE: 3030 -4393.01 -69.4972 -60.2287 -71.0299 -4422 29.6209 -57.7821 32.007 -3920.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2591.4719 3607.8666 5548.7115 9.4080 -90988.2090 2382.9737 0.0000 0.0000 0.0000 -76847.7772 0.0000 -76847.7772 -76847.7772 0.0000 -4229.8440 -4245.3096 329585.6008 -4229.8440 -4245.3096 LINE MINIMIZER BRACKET: DX 8.46741e-06 9.40823e-07 DU -0.0109267 0.00170138 DUDX -39.3298 4.64265 9.53506 LINE MINIMIZER REDUCING GRADIENT FROM 4193.84 TO 4.19384 PRESSURE: 3031 -4378.16 -70.3476 -57.4605 -70.3476 -4406.58 30.5402 -57.4605 30.5402 -3901.66 GPRESSURE: 3031 -4391.94 -70.0885 -59.3006 -71.1398 -4421.21 29.5362 -56.4857 32.2617 -3918.24 ENERGY: 3031 2591.3393 3608.0734 5548.6397 9.4099 -90990.3267 2383.5214 0.0000 0.0000 0.0000 -76849.3430 0.0000 -76849.3430 -76849.3430 0.0000 -4228.8019 -4243.7988 329585.6008 -4228.8019 -4243.7988 PRESSURE: 3032 -4377.34 -70.6621 -57.5663 -70.6621 -4407.39 31.8194 -57.5663 31.8194 -3901.38 GPRESSURE: 3032 -4390.98 -70.7046 -58.382 -71.2795 -4420.46 29.4844 -55.1992 32.5237 -3915.53 ENERGY: 3032 2592.0352 3608.5090 5548.5799 9.4237 -90992.4372 2384.1511 0.0000 0.0000 0.0000 -76849.7382 0.0000 -76849.7382 -76849.7382 0.0000 -4228.7045 -4242.3235 329585.6008 -4228.7045 -4242.3235 PRESSURE: 3033 -4378.85 -71.4094 -57.9514 -71.4094 -4412.28 34.3852 -57.9514 34.3852 -3903.78 GPRESSURE: 3033 -4389.49 -71.9319 -56.6134 -71.5688 -4419.28 29.4004 -52.6977 33.0428 -3910.55 ENERGY: 3033 2595.9195 3610.0666 5548.4970 9.4870 -90996.8902 2385.6664 0.0000 0.0000 0.0000 -76847.2537 0.0000 -76847.2537 -76847.2537 0.0000 -4231.6362 -4239.7764 329585.6008 -4231.6362 -4239.7764 LINE MINIMIZER BRACKET: DX 0.000516426 0.00103285 DU -0.395268 2.48452 DUDX -1972.6 256.708 4748.91 PRESSURE: 3034 -4377.42 -70.624 -57.5445 -70.624 -4407.24 31.6503 -57.5445 31.6503 -3901.41 GPRESSURE: 3034 -4391.13 -70.6308 -58.491 -71.2656 -4420.56 29.481 -55.355 32.4814 -3915.91 ENERGY: 3034 2591.9023 3608.4417 5548.5868 9.4213 -90992.1946 2384.0675 0.0000 0.0000 0.0000 -76849.7750 0.0000 -76849.7750 -76849.7750 0.0000 -4228.6907 -4242.5337 329585.6008 -4228.6907 -4242.5337 LINE MINIMIZER BRACKET: DX 0.000451574 6.48524e-05 DU -0.432035 0.036767 DUDX -1972.6 -23.8158 256.708 PRESSURE: 3035 -4377.43 -70.633 -57.5564 -70.633 -4407.26 31.6668 -57.5564 31.6668 -3901.4 GPRESSURE: 3035 -4391.13 -70.6436 -58.4902 -71.2721 -4420.55 29.4808 -55.3484 32.4846 -3915.86 ENERGY: 3035 2591.9150 3608.4483 5548.5861 9.4215 -90992.2227 2384.0758 0.0000 0.0000 0.0000 -76849.7760 0.0000 -76849.7760 -76849.7760 0.0000 -4228.6959 -4242.5170 329585.6008 -4228.6959 -4242.5170 LINE MINIMIZER BRACKET: DX 6.48524e-06 5.83671e-05 DU -0.000995334 0.0377624 DUDX -23.8158 4.2502 256.708 PRESSURE: 3036 -4377.43 -70.6333 -57.5527 -70.6333 -4407.26 31.6661 -57.5527 31.6661 -3901.4 GPRESSURE: 3036 -4391.13 -70.6436 -58.4879 -71.2727 -4420.56 29.4816 -55.3466 32.4855 -3915.87 ENERGY: 3036 2591.9137 3608.4476 5548.5861 9.4215 -90992.2210 2384.0749 0.0000 0.0000 0.0000 -76849.7771 0.0000 -76849.7771 -76849.7771 0.0000 -4228.6967 -4242.5201 329585.6008 -4228.6967 -4242.5201 LINE MINIMIZER BRACKET: DX 5.83671e-06 6.48524e-07 DU -0.00206152 0.00106618 DUDX -23.8158 1.45422 4.2502 LINE MINIMIZER REDUCING GRADIENT FROM 4240.6 TO 4.2406 PRESSURE: 3037 -4391.31 -69.154 -61.5122 -69.154 -4424.25 32.4189 -61.5122 32.4189 -3908.04 GPRESSURE: 3037 -4391.47 -68.7009 -61.4462 -69.4649 -4421.59 29.5904 -58.5958 32.3285 -3908.38 ENERGY: 3037 2597.0982 3609.4172 5548.5704 9.4599 -91000.7039 2384.7899 0.0000 0.0000 0.0000 -76851.3683 0.0000 -76851.3683 -76851.3683 0.0000 -4241.1998 -4240.4802 329585.6008 -4241.1998 -4240.4802 PRESSURE: 3038 -4406.26 -67.7085 -65.5379 -67.7085 -4442.37 33.1443 -65.5379 33.1443 -3915.85 GPRESSURE: 3038 -4391.96 -66.7454 -64.4324 -67.6465 -4422.76 29.6704 -61.8816 32.1351 -3901.22 ENERGY: 3038 2603.0415 3610.5891 5548.5691 9.5183 -91009.3272 2385.5855 0.0000 0.0000 0.0000 -76852.0237 0.0000 -76852.0237 -76852.0237 0.0000 -4254.8249 -4238.6474 329585.6008 -4254.8249 -4238.6474 PRESSURE: 3039 -4438.97 -64.9364 -73.7682 -64.9364 -4481.41 34.4508 -73.7682 34.4508 -3934.17 GPRESSURE: 3039 -4392.97 -62.8027 -70.4689 -63.9885 -4424.98 29.674 -68.5112 31.5792 -3887.08 ENERGY: 3039 2617.2084 3613.5400 5548.6097 9.6946 -91026.4933 2387.4281 0.0000 0.0000 0.0000 -76850.0124 0.0000 -76850.0124 -76850.0124 0.0000 -4284.8497 -4235.0110 329585.6008 -4284.8497 -4235.0110 LINE MINIMIZER BRACKET: DX 0.000508523 0.00101705 DU -0.655402 2.0113 DUDX -2151.8 -56.9653 4161.49 PRESSURE: 3040 -4409.34 -67.4348 -66.3216 -67.4348 -4446.11 33.2804 -66.3216 33.2804 -3917.52 GPRESSURE: 3040 -4392.04 -66.3623 -65.0031 -67.292 -4423 29.6774 -62.5113 32.0857 -3899.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2604.3212 3610.8477 5548.5706 9.5324 -91011.0447 2385.7545 0.0000 0.0000 0.0000 -76852.0182 0.0000 -76852.0182 -76852.0182 0.0000 -4257.6564 -4238.2784 329585.6008 -4257.6564 -4238.2784 LINE MINIMIZER BRACKET: DX 0.000508523 0.000101705 DU -0.655402 0.00549076 DUDX -2151.8 -56.9653 363.135 PRESSURE: 3041 -4407.03 -67.6468 -65.7403 -67.6468 -4443.34 33.181 -65.7403 33.181 -3916.27 GPRESSURE: 3041 -4391.97 -66.6552 -64.5812 -67.564 -4422.84 29.6736 -62.0438 32.1244 -3900.85 ENERGY: 3041 2603.3671 3610.6547 5548.5694 9.5219 -91009.7691 2385.6286 0.0000 0.0000 0.0000 -76852.0274 0.0000 -76852.0274 -76852.0274 0.0000 -4255.5494 -4238.5540 329585.6008 -4255.5494 -4238.5540 LINE MINIMIZER BRACKET: DX 2.61086e-05 7.55959e-05 DU -0.00369034 0.0091811 DUDX -56.9653 50.8456 363.135 PRESSURE: 3042 -4406.92 -67.6557 -65.7116 -67.6557 -4443.21 33.1755 -65.7116 33.1755 -3916.22 GPRESSURE: 3042 -4391.96 -66.6677 -64.5598 -67.5755 -4422.83 29.6727 -62.0203 32.1249 -3900.9 ENERGY: 3042 2603.3239 3610.6460 5548.5694 9.5214 -91009.7090 2385.6229 0.0000 0.0000 0.0000 -76852.0254 0.0000 -76852.0254 -76852.0254 0.0000 -4255.4514 -4238.5644 329585.6008 -4255.4514 -4238.5644 LINE MINIMIZER BRACKET: DX 3.4536e-06 7.55959e-05 DU -0.00197875 0.0091811 DUDX 36.5928 50.8456 363.135 PRESSURE: 3043 -4407.03 -67.6468 -65.7403 -67.6468 -4443.34 33.181 -65.7403 33.181 -3916.27 GPRESSURE: 3043 -4391.97 -66.6552 -64.5812 -67.564 -4422.84 29.6736 -62.0438 32.1244 -3900.85 ENERGY: 3043 2603.3671 3610.6547 5548.5694 9.5219 -91009.7691 2385.6286 0.0000 0.0000 0.0000 -76852.0274 0.0000 -76852.0274 -76852.0274 0.0000 -4255.5494 -4238.5540 329585.6008 -4255.5494 -4238.5540 LINE MINIMIZER REDUCING GRADIENT FROM 5038.03 TO 5.03803 PRESSURE: 3044 -4414.14 -68.9027 -63.5024 -68.9027 -4448.52 31.8851 -63.5024 31.8851 -3926.51 GPRESSURE: 3044 -4394.51 -66.5662 -62.2597 -67.4269 -4423.53 28.6527 -59.6437 30.4752 -3906.28 ENERGY: 3044 2604.8090 3610.5370 5548.6236 9.6079 -91014.0526 2386.6549 0.0000 0.0000 0.0000 -76853.8202 0.0000 -76853.8202 -76853.8202 0.0000 -4263.0544 -4241.4407 329585.6008 -4263.0544 -4241.4407 PRESSURE: 3045 -4422.47 -70.2551 -61.2813 -70.2551 -4454.91 30.5766 -61.2813 30.5766 -3937.79 GPRESSURE: 3045 -4397.17 -66.5069 -59.926 -67.3183 -4424.29 27.6092 -57.2366 28.8057 -3911.73 ENERGY: 3045 2607.0700 3610.6257 5548.6934 9.7170 -91018.3630 2387.7815 0.0000 0.0000 0.0000 -76854.4754 0.0000 -76854.4754 -76854.4754 0.0000 -4271.7237 -4244.3981 329585.6008 -4271.7237 -4244.3981 PRESSURE: 3046 -4442.44 -73.0014 -56.795 -73.0014 -4470.96 28.0124 -56.795 28.0124 -3963.38 GPRESSURE: 3046 -4402.45 -66.2055 -55.1391 -66.9554 -4425.54 25.5698 -52.3241 25.4557 -3922.67 ENERGY: 3046 2614.0643 3611.4227 5548.8796 10.0042 -91026.8206 2390.3481 0.0000 0.0000 0.0000 -76852.1017 0.0000 -76852.1017 -76852.1017 0.0000 -4292.2634 -4250.2215 329585.6008 -4292.2634 -4250.2215 LINE MINIMIZER BRACKET: DX 0.000461034 0.000922067 DU -0.655237 2.37376 DUDX -2550.53 -48.7996 5014.93 PRESSURE: 3047 -4424.29 -70.5307 -60.8316 -70.5307 -4456.33 30.3026 -60.8316 30.3026 -3940.15 GPRESSURE: 3047 -4397.73 -66.4914 -59.4485 -67.296 -4424.43 27.3906 -56.7469 28.4574 -3912.8 ENERGY: 3047 2607.6208 3610.6682 5548.7092 9.7415 -91019.2211 2388.0191 0.0000 0.0000 0.0000 -76854.4622 0.0000 -76854.4622 -76854.4622 0.0000 -4273.5886 -4244.9870 329585.6008 -4273.5886 -4244.9870 LINE MINIMIZER BRACKET: DX 0.000461034 9.22067e-05 DU -0.655237 0.0132509 DUDX -2550.53 -48.7996 453.76 PRESSURE: 3048 -4422.69 -70.2815 -61.2256 -70.2815 -4455.11 30.5415 -61.2256 30.5415 -3938.08 GPRESSURE: 3048 -4397.24 -66.4959 -59.8673 -67.3073 -4424.32 27.5817 -57.176 28.7606 -3911.87 ENERGY: 3048 2607.1380 3610.6306 5548.6953 9.7200 -91018.4741 2387.8114 0.0000 0.0000 0.0000 -76854.4787 0.0000 -76854.4787 -76854.4787 0.0000 -4271.9603 -4244.4757 329585.6008 -4271.9603 -4244.4757 LINE MINIMIZER BRACKET: DX 1.16869e-05 8.05198e-05 DU -0.00321744 0.0164683 DUDX -48.7996 14.9202 453.76 PRESSURE: 3049 -4422.66 -70.2789 -61.2317 -70.2789 -4455.09 30.5443 -61.2317 30.5443 -3938.05 GPRESSURE: 3049 -4397.23 -66.4972 -59.8739 -67.3084 -4424.31 27.5837 -57.1828 28.7646 -3911.85 ENERGY: 3049 2607.1312 3610.6301 5548.6951 9.7197 -91018.4603 2387.8084 0.0000 0.0000 0.0000 -76854.4757 0.0000 -76854.4757 -76854.4757 0.0000 -4271.9336 -4244.4648 329585.6008 -4271.9336 -4244.4648 LINE MINIMIZER BRACKET: DX 1.16869e-06 8.05198e-05 DU -0.00291659 0.0164683 DUDX 8.5444 14.9202 453.76 PRESSURE: 3050 -4422.69 -70.2815 -61.2256 -70.2815 -4455.11 30.5415 -61.2256 30.5415 -3938.08 GPRESSURE: 3050 -4397.24 -66.4959 -59.8673 -67.3073 -4424.32 27.5817 -57.176 28.7606 -3911.87 TIMING: 3050 CPU: 30.8338, 0.00991072/step Wall: 30.8338, 0.00991074/step, 0.00261533 hours remaining, 3718.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050 2607.1380 3610.6306 5548.6953 9.7200 -91018.4741 2387.8114 0.0000 0.0000 0.0000 -76854.4787 0.0000 -76854.4787 -76854.4787 0.0000 -4271.9603 -4244.4757 329585.6008 -4271.9603 -4244.4757 LINE MINIMIZER REDUCING GRADIENT FROM 4301.48 TO 4.30148 PRESSURE: 3051 -4406.22 -72.587 -58.9126 -72.587 -4434.34 29.3693 -58.9126 29.3693 -3924.93 GPRESSURE: 3051 -4396.34 -67.5505 -57.9808 -68.8982 -4422.19 26.7247 -54.7727 28.1193 -3914.88 ENERGY: 3051 2601.3630 3608.4362 5548.7093 9.7038 -91012.6505 2388.3835 0.0000 0.0000 0.0000 -76856.0547 0.0000 -76856.0547 -76856.0547 0.0000 -4255.1632 -4244.4688 329585.6008 -4255.1632 -4244.4688 PRESSURE: 3052 -4390.72 -74.9463 -56.5714 -74.9463 -4414.57 28.2465 -56.5714 28.2465 -3912.67 GPRESSURE: 3052 -4395.46 -68.5885 -56.0345 -70.4739 -4420.05 25.9053 -52.311 27.5065 -3917.93 ENERGY: 3052 2596.3629 3606.4289 5548.7356 9.6997 -91006.8192 2389.0488 0.0000 0.0000 0.0000 -76856.5433 0.0000 -76856.5433 -76856.5433 0.0000 -4239.3205 -4244.4789 329585.6008 -4239.3205 -4244.4789 PRESSURE: 3053 -4362.9 -79.9209 -52.0621 -79.9209 -4378.22 26.0177 -52.0621 26.0177 -3891.04 GPRESSURE: 3053 -4394 -70.7302 -52.2272 -73.7026 -4416 24.2542 -47.4979 26.2329 -3924.34 ENERGY: 3053 2588.6953 3602.9764 5548.8258 9.7276 -90995.3283 2390.6684 0.0000 0.0000 0.0000 -76854.4347 0.0000 -76854.4347 -76854.4347 0.0000 -4210.7223 -4244.7819 329585.6008 -4210.7223 -4244.7819 LINE MINIMIZER BRACKET: DX 0.00049878 0.00099756 DU -0.488591 2.10868 DUDX -2161.64 -13.2025 4320.63 PRESSURE: 3054 -4387.71 -75.423 -56.1019 -75.423 -4410.72 28.0165 -56.1019 28.0165 -3910.35 GPRESSURE: 3054 -4395.25 -68.7932 -55.6385 -70.787 -4419.61 25.7351 -51.8134 27.374 -3918.57 ENERGY: 3054 2595.4560 3606.0500 5548.7424 9.7003 -91005.6461 2389.1932 0.0000 0.0000 0.0000 -76856.5042 0.0000 -76856.5042 -76856.5042 0.0000 -4236.2594 -4244.4754 329585.6008 -4236.2594 -4244.4754 LINE MINIMIZER BRACKET: DX 0.00049878 9.9756e-05 DU -0.488591 0.0391276 DUDX -2161.64 -13.2025 417.794 PRESSURE: 3055 -4390.42 -74.9924 -56.5282 -74.9924 -4414.18 28.229 -56.5282 28.229 -3912.44 GPRESSURE: 3055 -4395.44 -68.6072 -55.9988 -70.504 -4420 25.894 -52.2649 27.4988 -3917.99 ENERGY: 3055 2596.2708 3606.3907 5548.7363 9.6997 -91006.7018 2389.0631 0.0000 0.0000 0.0000 -76856.5413 0.0000 -76856.5413 -76856.5413 0.0000 -4239.0126 -4244.4782 329585.6008 -4239.0126 -4244.4782 LINE MINIMIZER BRACKET: DX 0.00049878 9.9756e-06 DU -0.488591 0.00203409 DUDX -2161.64 -13.2025 29.8517 PRESSURE: 3056 -4390.69 -74.9501 -56.5666 -74.9501 -4414.53 28.2438 -56.5666 28.2438 -3912.65 GPRESSURE: 3056 -4395.46 -68.5896 -56.0302 -70.4764 -4420.05 25.9029 -52.3058 27.5048 -3917.93 ENERGY: 3056 2596.3537 3606.4251 5548.7357 9.6997 -91006.8073 2389.0502 0.0000 0.0000 0.0000 -76856.5430 0.0000 -76856.5430 -76856.5430 0.0000 -4239.2896 -4244.4788 329585.6008 -4239.2896 -4244.4788 LINE MINIMIZER BRACKET: DX 0.00049878 9.9756e-07 DU -0.488591 0.000334308 DUDX -2161.64 -13.2025 -8.90032 PRESSURE: 3057 -4390.72 -74.9463 -56.5714 -74.9463 -4414.57 28.2465 -56.5714 28.2465 -3912.67 GPRESSURE: 3057 -4395.46 -68.5885 -56.0346 -70.4739 -4420.05 25.9053 -52.311 27.5065 -3917.93 ENERGY: 3057 2596.3629 3606.4289 5548.7356 9.6997 -91006.8192 2389.0488 0.0000 0.0000 0.0000 -76856.5433 0.0000 -76856.5433 -76856.5433 0.0000 -4239.3205 -4244.4789 329585.6008 -4239.3205 -4244.4789 LINE MINIMIZER REDUCING GRADIENT FROM 4483.88 TO 4.48388 PRESSURE: 3058 -4382.57 -73.8824 -56.944 -73.8824 -4405.18 29.5047 -56.944 29.5047 -3897.09 GPRESSURE: 3058 -4395.09 -67.3652 -57.2468 -70.2431 -4420.57 27.3742 -53.1847 29.6607 -3911.78 ENERGY: 3058 2593.0262 3605.1108 5548.6718 9.5969 -91004.0777 2389.5166 0.0000 0.0000 0.0000 -76858.1554 0.0000 -76858.1554 -76858.1554 0.0000 -4228.2782 -4242.4779 329585.6008 -4228.2782 -4242.4779 PRESSURE: 3059 -4375.46 -72.908 -57.2828 -72.908 -4396.84 30.8132 -57.2828 30.8132 -3882.56 GPRESSURE: 3059 -4394.79 -66.174 -58.3946 -70.0443 -4421.15 28.8827 -53.9964 31.8393 -3905.79 ENERGY: 3059 2590.4696 3604.0142 5548.6280 9.5129 -91001.3903 2390.0834 0.0000 0.0000 0.0000 -76858.6823 0.0000 -76858.6823 -76858.6823 0.0000 -4218.2878 -4240.5771 329585.6008 -4218.2878 -4240.5771 PRESSURE: 3060 -4364.09 -70.9878 -57.9809 -70.9878 -4383.25 33.3834 -57.9809 33.3834 -3856.38 GPRESSURE: 3060 -4394.12 -63.6506 -60.636 -69.5137 -4422.36 31.8134 -55.5999 36.087 -3894.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2587.7015 3602.4855 5548.6018 9.4000 -90995.9906 2391.5230 0.0000 0.0000 0.0000 -76856.2787 0.0000 -76856.2787 -76856.2787 0.0000 -4201.2414 -4236.8420 329585.6008 -4201.2414 -4236.8420 LINE MINIMIZER BRACKET: DX 0.000485416 0.000970831 DU -0.526891 2.40357 DUDX -2163 166.589 4860.41 PRESSURE: 3061 -4376.11 -73.018 -57.2365 -73.018 -4397.63 30.6896 -57.2365 30.6896 -3883.96 GPRESSURE: 3061 -4394.81 -66.3083 -58.2699 -70.0799 -4421.09 28.7399 -53.904 31.6304 -3906.37 ENERGY: 3061 2590.6901 3604.1139 5548.6314 9.5204 -91001.6507 2390.0222 0.0000 0.0000 0.0000 -76858.6727 0.0000 -76858.6727 -76858.6727 0.0000 -4219.2325 -4240.7566 329585.6008 -4219.2325 -4240.7566 LINE MINIMIZER BRACKET: DX 4.85416e-05 0.000970831 DU -0.00961956 2.40357 DUDX -66.6886 166.589 4860.41 PRESSURE: 3062 -4375.6 -72.9289 -57.2677 -72.9289 -4397.02 30.7803 -57.2677 30.7803 -3882.89 GPRESSURE: 3062 -4394.79 -66.2005 -58.3615 -70.048 -4421.13 28.845 -53.971 31.7867 -3905.93 ENERGY: 3062 2590.5192 3604.0368 5548.6287 9.5146 -91001.4509 2390.0693 0.0000 0.0000 0.0000 -76858.6822 0.0000 -76858.6822 -76858.6822 0.0000 -4218.5039 -4240.6191 329585.6008 -4218.5039 -4240.6191 LINE MINIMIZER BRACKET: DX 1.10846e-05 0.000970831 DU -7.70232e-05 2.40357 DUDX 113.31 166.589 4860.41 PRESSURE: 3063 -4375.46 -72.908 -57.2828 -72.908 -4396.84 30.8132 -57.2828 30.8132 -3882.56 GPRESSURE: 3063 -4394.79 -66.174 -58.3946 -70.0443 -4421.15 28.8827 -53.9964 31.8393 -3905.79 ENERGY: 3063 2590.4696 3604.0142 5548.6280 9.5129 -91001.3903 2390.0834 0.0000 0.0000 0.0000 -76858.6823 0.0000 -76858.6823 -76858.6823 0.0000 -4218.2878 -4240.5771 329585.6008 -4218.2878 -4240.5771 LINE MINIMIZER REDUCING GRADIENT FROM 4509.32 TO 4.50932 PRESSURE: 3064 -4391.55 -70.353 -55.7855 -70.353 -4414.71 31.7318 -55.7855 31.7318 -3898.87 GPRESSURE: 3064 -4396.62 -64.0665 -58.0902 -68.0806 -4424.31 30.1827 -53.3339 33.0908 -3908.5 ENERGY: 3064 2594.3138 3605.0309 5548.5346 9.4533 -91008.6827 2391.1068 0.0000 0.0000 0.0000 -76860.2433 0.0000 -76860.2433 -76860.2433 0.0000 -4235.0459 -4243.1453 329585.6008 -4235.0459 -4243.1453 PRESSURE: 3065 -4408.67 -67.8229 -54.333 -67.8229 -4433.69 32.6521 -54.333 32.6521 -3916.31 GPRESSURE: 3065 -4398.45 -61.9207 -57.7947 -66.0804 -4427.54 31.4738 -52.6852 34.3126 -3911.4 ENERGY: 3065 2598.9333 3606.2703 5548.4571 9.4075 -91016.0316 2392.2362 0.0000 0.0000 0.0000 -76860.7272 0.0000 -76860.7272 -76860.7272 0.0000 -4252.8917 -4245.7991 329585.6008 -4252.8917 -4245.7991 PRESSURE: 3066 -4445.93 -62.8726 -51.5822 -62.8726 -4474.69 34.5012 -51.5822 34.5012 -3953.86 GPRESSURE: 3066 -4402.11 -57.5568 -57.2843 -62.029 -4433.89 33.9688 -51.4729 36.6514 -3917.06 ENERGY: 3066 2610.5053 3609.4177 5548.3499 9.3578 -91030.5998 2394.8217 0.0000 0.0000 0.0000 -76858.1475 0.0000 -76858.1475 -76858.1475 0.0000 -4291.4947 -4251.0202 329585.6008 -4291.4947 -4251.0202 LINE MINIMIZER BRACKET: DX 0.000471549 0.000943098 DU -0.483879 2.57972 DUDX -2129.16 260.028 5080 PRESSURE: 3067 -4406.91 -68.0698 -54.4492 -68.0698 -4431.75 32.5669 -54.4492 32.5669 -3914.5 GPRESSURE: 3067 -4398.28 -62.1306 -57.7955 -66.2777 -4427.24 31.353 -52.7211 34.1988 -3911.11 ENERGY: 3067 2598.4311 3606.1349 5548.4642 9.4115 -91015.2985 2392.1172 0.0000 0.0000 0.0000 -76860.7397 0.0000 -76860.7397 -76860.7397 0.0000 -4251.0528 -4245.5420 329585.6008 -4251.0528 -4245.5420 LINE MINIMIZER BRACKET: DX 0.000423882 4.76669e-05 DU -0.49634 0.0124611 DUDX -2129.16 18.091 260.028 PRESSURE: 3068 -4405.32 -68.2743 -54.5678 -68.2743 -4429.97 32.4953 -54.5678 32.4953 -3912.88 GPRESSURE: 3068 -4398.1 -62.3028 -57.8101 -66.4362 -4426.9 31.2481 -52.7698 34.1008 -3910.82 ENERGY: 3068 2597.9912 3606.0164 5548.4707 9.4152 -91014.6138 2392.0122 0.0000 0.0000 0.0000 -76860.7083 0.0000 -76860.7083 -76860.7083 0.0000 -4249.3880 -4245.2743 329585.6008 -4249.3880 -4245.2743 LINE MINIMIZER BRACKET: DX 4.23882e-05 4.76669e-05 DU -0.0313997 0.0124611 DUDX -197.022 18.091 260.028 PRESSURE: 3069 -4406.75 -68.0908 -54.4596 -68.0908 -4431.57 32.5594 -54.4596 32.5594 -3914.33 GPRESSURE: 3069 -4398.27 -62.1486 -57.7955 -66.2941 -4427.2 31.3421 -52.7245 34.1887 -3911.07 ENERGY: 3069 2598.3868 3606.1230 5548.4648 9.4118 -91015.2280 2392.1066 0.0000 0.0000 0.0000 -76860.7349 0.0000 -76860.7349 -76860.7349 0.0000 -4250.8837 -4245.5131 329585.6008 -4250.8837 -4245.5131 LINE MINIMIZER BRACKET: DX 4.23882e-06 4.76669e-05 DU -0.00471956 0.0124611 DUDX -3.43354 18.091 260.028 LINE MINIMIZER REDUCING GRADIENT FROM 3970.09 TO 3.97009 PRESSURE: 3070 -4421.22 -68.0949 -54.2604 -68.0949 -4447.14 30.3639 -54.2604 30.3639 -3931.7 GPRESSURE: 3070 -4398.23 -61.8026 -57.8943 -65.8594 -4426.84 29.382 -52.6046 31.3798 -3914.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2603.1481 3607.4094 5548.3703 9.4127 -91023.4843 2392.9347 0.0000 0.0000 0.0000 -76862.2090 0.0000 -76862.2090 -76862.2090 0.0000 -4266.6878 -4246.5518 329585.6008 -4266.6878 -4246.5518 PRESSURE: 3071 -4436.53 -68.0985 -54.0287 -68.0985 -4463.74 28.2209 -54.0287 28.2209 -3949.89 GPRESSURE: 3071 -4398.16 -61.4049 -57.9458 -65.3909 -4426.61 27.45 -52.4451 28.5972 -3918.12 ENERGY: 3071 2608.6832 3608.9078 5548.2873 9.4318 -91031.7488 2393.8506 0.0000 0.0000 0.0000 -76862.5881 0.0000 -76862.5881 -76862.5881 0.0000 -4283.3857 -4247.6319 329585.6008 -4283.3857 -4247.6319 PRESSURE: 3072 -4469.93 -68.2145 -53.6129 -68.2145 -4499.45 23.8602 -53.6129 23.8602 -3989.02 GPRESSURE: 3072 -4398.19 -60.5989 -58.0714 -64.435 -4426.07 23.4432 -52.1471 22.8667 -3925.51 ENERGY: 3072 2622.0791 3612.5410 5548.1555 9.5248 -91048.3051 2395.9522 0.0000 0.0000 0.0000 -76860.0525 0.0000 -76860.0525 -76860.0525 0.0000 -4319.4648 -4249.9228 329585.6008 -4319.4648 -4249.9228 LINE MINIMIZER BRACKET: DX 0.000508714 0.00101743 DU -0.379129 2.53566 DUDX -1821.54 333.147 4667.99 PRESSURE: 3073 -4434.12 -68.0883 -54.0499 -68.0883 -4461.16 28.544 -54.0499 28.544 -3947.06 GPRESSURE: 3073 -4398.19 -61.4607 -57.9242 -65.4555 -4426.69 27.7403 -52.4551 29.0213 -3917.6 ENERGY: 3073 2607.7777 3608.6625 5548.2994 9.4277 -91030.5002 2393.7033 0.0000 0.0000 0.0000 -76862.6296 0.0000 -76862.6296 -76862.6296 0.0000 -4280.7815 -4247.4946 329585.6008 -4280.7815 -4247.4946 LINE MINIMIZER BRACKET: DX 0.000430137 7.85767e-05 DU -0.420568 0.0414394 DUDX -1821.54 -0.0446496 333.147 LINE MINIMIZER REDUCING GRADIENT FROM 4048.14 TO 4.04814 PRESSURE: 3074 -4426.54 -68.7522 -55.06 -68.7522 -4452.85 28.0455 -55.06 28.0455 -3932 GPRESSURE: 3074 -4397.89 -62.091 -58.6179 -66.5932 -4425.18 26.7573 -53.3549 27.3044 -3909.48 ENERGY: 3074 2605.8127 3608.5231 5548.1800 9.4752 -91030.0428 2393.9450 0.0000 0.0000 0.0000 -76864.1070 0.0000 -76864.1070 -76864.1070 0.0000 -4270.4611 -4244.1853 329585.6008 -4270.4611 -4244.1853 PRESSURE: 3075 -4419.92 -69.3807 -56.0601 -69.3807 -4445.49 27.5241 -56.0601 27.5241 -3917.88 GPRESSURE: 3075 -4397.68 -62.6454 -59.2912 -67.6496 -4423.74 25.7331 -54.2364 25.5332 -3901.51 ENERGY: 3075 2604.5401 3608.5758 5548.0751 9.5497 -91029.6474 2394.2797 0.0000 0.0000 0.0000 -76864.6270 0.0000 -76864.6270 -76864.6270 0.0000 -4261.0959 -4240.9767 329585.6008 -4261.0959 -4240.9767 PRESSURE: 3076 -4409.29 -70.8135 -57.915 -70.8135 -4433.6 26.6061 -57.915 26.6061 -3892.25 GPRESSURE: 3076 -4397.25 -63.8042 -60.4712 -69.8304 -4421.03 23.7369 -55.8407 22.0261 -3885.77 ENERGY: 3076 2604.0743 3609.2575 5547.9092 9.7796 -91028.8882 2395.2342 0.0000 0.0000 0.0000 -76862.6333 0.0000 -76862.6333 -76862.6333 0.0000 -4245.0497 -4234.6861 329585.6008 -4245.0497 -4234.6861 LINE MINIMIZER BRACKET: DX 0.000498681 0.000997362 DU -0.520074 1.99371 DUDX -2019.93 12.268 4095.48 PRESSURE: 3077 -4420.55 -69.3007 -55.9573 -69.3007 -4446.17 27.5853 -55.9573 27.5853 -3919.26 GPRESSURE: 3077 -4397.71 -62.5756 -59.2219 -67.5289 -4423.88 25.8446 -54.1465 25.7212 -3902.3 ENERGY: 3077 2604.6362 3608.5619 5548.0849 9.5410 -91029.6861 2394.2420 0.0000 0.0000 0.0000 -76864.6201 0.0000 -76864.6201 -76864.6201 0.0000 -4261.9916 -4241.2951 329585.6008 -4261.9916 -4241.2951 LINE MINIMIZER BRACKET: DX 4.98681e-05 0.000997362 DU -0.00699453 1.99371 DUDX -191.149 12.268 4095.48 PRESSURE: 3078 -4419.98 -69.3702 -56.0492 -69.3702 -4445.55 27.5296 -56.0492 27.5296 -3918.02 GPRESSURE: 3078 -4397.68 -62.6362 -59.2835 -67.6354 -4423.75 25.7439 -54.2268 25.5516 -3901.58 ENERGY: 3078 2604.5494 3608.5743 5548.0761 9.5488 -91029.6483 2394.2759 0.0000 0.0000 0.0000 -76864.6238 0.0000 -76864.6238 -76864.6238 0.0000 -4261.1816 -4241.0048 329585.6008 -4261.1816 -4241.0048 LINE MINIMIZER BRACKET: DX 4.98681e-06 0.000997362 DU -0.0032397 1.99371 DUDX -8.0555 12.268 4095.48 PRESSURE: 3079 -4419.93 -69.38 -56.0591 -69.38 -4445.49 27.5245 -56.0591 27.5245 -3917.9 GPRESSURE: 3079 -4397.68 -62.6448 -59.2906 -67.6484 -4423.75 25.7341 -54.2355 25.5349 -3901.51 ENERGY: 3079 2604.5410 3608.5756 5548.0752 9.5496 -91029.6479 2394.2793 0.0000 0.0000 0.0000 -76864.6271 0.0000 -76864.6271 -76864.6271 0.0000 -4261.1049 -4240.9799 329585.6008 -4261.1049 -4240.9799 LINE MINIMIZER BRACKET: DX 4.48813e-06 4.98681e-07 DU -0.0033081 6.83981e-05 DUDX -8.0555 10.2332 12.268 PRESSURE: 3080 -4419.93 -69.3793 -56.0571 -69.3793 -4445.5 27.5255 -56.0571 27.5255 -3917.91 GPRESSURE: 3080 -4397.68 -62.6443 -59.2888 -67.6474 -4423.75 25.7355 -54.2334 25.5369 -3901.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2604.5419 3608.5755 5548.0753 9.5495 -91029.6465 2394.2790 0.0000 0.0000 0.0000 -76864.6254 0.0000 -76864.6254 -76864.6254 0.0000 -4261.1109 -4240.9807 329585.6008 -4261.1109 -4240.9807 LINE MINIMIZER BRACKET: DX 4.48813e-07 4.98681e-07 DU -0.00170428 6.83981e-05 DUDX 8.41056 10.2332 12.268 PRESSURE: 3081 -4419.93 -69.38 -56.0591 -69.38 -4445.49 27.5245 -56.0591 27.5245 -3917.9 GPRESSURE: 3081 -4397.68 -62.6448 -59.2906 -67.6484 -4423.75 25.7341 -54.2355 25.5349 -3901.51 ENERGY: 3081 2604.5410 3608.5756 5548.0752 9.5496 -91029.6479 2394.2793 0.0000 0.0000 0.0000 -76864.6271 0.0000 -76864.6271 -76864.6271 0.0000 -4261.1049 -4240.9799 329585.6008 -4261.1049 -4240.9799 LINE MINIMIZER REDUCING GRADIENT FROM 4297.35 TO 4.29735 PRESSURE: 3082 -4399.4 -67.6499 -56.6249 -67.6499 -4423.84 29.6099 -56.6249 29.6099 -3900.45 GPRESSURE: 3082 -4395.88 -62.0705 -60.2833 -67.4139 -4421.13 26.8882 -55.4392 26.4882 -3900.05 ENERGY: 3082 2598.3044 3607.8152 5547.9711 9.6113 -91024.5669 2394.7097 0.0000 0.0000 0.0000 -76866.1551 0.0000 -76866.1551 -76866.1551 0.0000 -4241.2280 -4239.0231 329585.6008 -4241.2280 -4239.0231 PRESSURE: 3083 -4379.97 -65.874 -57.1806 -65.874 -4403.11 31.6896 -57.1806 31.6896 -3883.89 GPRESSURE: 3083 -4394.26 -61.4068 -61.2521 -67.091 -4418.48 28.0099 -56.6232 27.4077 -3898.64 ENERGY: 3083 2592.8598 3607.2465 5547.8817 9.6874 -91019.5097 2395.2375 0.0000 0.0000 0.0000 -76866.5969 0.0000 -76866.5969 -76866.5969 0.0000 -4222.3221 -4237.1268 329585.6008 -4222.3221 -4237.1268 PRESSURE: 3084 -4343.91 -62.5972 -58.538 -62.5972 -4364.61 35.9282 -58.538 35.9282 -3853.53 GPRESSURE: 3084 -4391.05 -60.223 -63.3893 -66.6271 -4413.28 30.2438 -59.2111 29.2261 -3895.98 ENERGY: 3084 2584.3495 3606.6842 5547.7478 9.8830 -91009.4060 2396.5920 0.0000 0.0000 0.0000 -76864.1495 0.0000 -76864.1495 -76864.1495 0.0000 -4187.3473 -4233.4376 329585.6008 -4187.3473 -4233.4376 LINE MINIMIZER BRACKET: DX 0.00048022 0.00096044 DU -0.441771 2.44741 DUDX -2006.67 288.755 4902.95 PRESSURE: 3085 -4382.27 -66.097 -57.1087 -66.097 -4405.51 31.4442 -57.1087 31.4442 -3885.84 GPRESSURE: 3085 -4394.48 -61.4997 -61.1337 -67.1426 -4418.78 27.8797 -56.4769 27.3035 -3898.82 ENERGY: 3085 2593.4685 3607.3044 5547.8916 9.6775 -91020.1226 2395.1693 0.0000 0.0000 0.0000 -76866.6114 0.0000 -76866.6114 -76866.6114 0.0000 -4224.5413 -4237.3621 329585.6008 -4224.5413 -4237.3621 LINE MINIMIZER BRACKET: DX 0.000422858 5.73621e-05 DU -0.456281 0.0145101 DUDX -2006.67 14.1086 288.755 PRESSURE: 3086 -4383.94 -66.2288 -57.0672 -66.2288 -4407.3 31.2457 -57.0672 31.2457 -3887.28 GPRESSURE: 3086 -4394.61 -61.5353 -61.0558 -67.1473 -4419 27.7666 -56.3795 27.2073 -3898.95 ENERGY: 3086 2593.9244 3607.3487 5547.8990 9.6704 -91020.5627 2395.1199 0.0000 0.0000 0.0000 -76866.6002 0.0000 -76866.6002 -76866.6002 0.0000 -4226.1719 -4237.5225 329585.6008 -4226.1719 -4237.5225 LINE MINIMIZER BRACKET: DX 4.22858e-05 5.73621e-05 DU -0.0112146 0.0145101 DUDX -188.398 14.1086 288.755 PRESSURE: 3087 -4382.43 -66.1054 -57.1044 -66.1054 -4405.68 31.4302 -57.1044 31.4302 -3885.98 GPRESSURE: 3087 -4394.49 -61.4982 -61.1256 -67.1384 -4418.79 27.8741 -56.4671 27.2996 -3898.83 ENERGY: 3087 2593.5138 3607.3087 5547.8923 9.6768 -91020.1616 2395.1643 0.0000 0.0000 0.0000 -76866.6056 0.0000 -76866.6056 -76866.6056 0.0000 -4224.6980 -4237.3721 329585.6008 -4224.6980 -4237.3721 LINE MINIMIZER BRACKET: DX 4.22858e-06 5.73621e-05 DU -0.00578448 0.0145101 DUDX -6.14503 14.1086 288.755 PRESSURE: 3088 -4382.28 -66.0995 -57.1111 -66.0995 -4405.53 31.4428 -57.1111 31.4428 -3885.86 GPRESSURE: 3088 -4394.48 -61.5011 -61.1357 -67.1438 -4418.78 27.8791 -56.4788 27.3031 -3898.82 ENERGY: 3088 2593.4730 3607.3048 5547.8916 9.6775 -91020.1251 2395.1688 0.0000 0.0000 0.0000 -76866.6095 0.0000 -76866.6095 -76866.6095 0.0000 -4224.5553 -4237.3615 329585.6008 -4224.5553 -4237.3615 LINE MINIMIZER BRACKET: DX 4.22858e-07 5.73621e-05 DU -0.00195569 0.0145101 DUDX 12.0799 14.1086 288.755 PRESSURE: 3089 -4382.27 -66.097 -57.1087 -66.097 -4405.51 31.4442 -57.1087 31.4442 -3885.84 GPRESSURE: 3089 -4394.48 -61.4997 -61.1337 -67.1426 -4418.78 27.8797 -56.4769 27.3035 -3898.82 ENERGY: 3089 2593.4685 3607.3044 5547.8916 9.6775 -91020.1226 2395.1693 0.0000 0.0000 0.0000 -76866.6114 0.0000 -76866.6114 -76866.6114 0.0000 -4224.5413 -4237.3621 329585.6008 -4224.5413 -4237.3621 LINE MINIMIZER REDUCING GRADIENT FROM 4240.11 TO 4.24011 PRESSURE: 3090 -4375.58 -65.9481 -57.4898 -65.9481 -4398.99 31.9204 -57.4898 31.9204 -3885.92 GPRESSURE: 3090 -4392.33 -62.0695 -61.8959 -67.7666 -4415.93 28.1016 -57.5228 27.5994 -3902.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2592.3149 3607.3601 5547.8512 9.6464 -91021.4378 2396.0302 0.0000 0.0000 0.0000 -76868.2350 0.0000 -76868.2350 -76868.2350 0.0000 -4220.1640 -4236.9223 329585.6008 -4220.1640 -4236.9223 PRESSURE: 3091 -4369.79 -65.7637 -57.9161 -65.7637 -4393.27 32.4206 -57.9161 32.4206 -3886.77 GPRESSURE: 3091 -4390.16 -62.5779 -62.688 -68.3244 -4412.92 28.3259 -58.6049 27.8928 -3906.14 ENERGY: 3091 2591.8413 3607.5871 5547.8217 9.6256 -91022.6747 2396.9907 0.0000 0.0000 0.0000 -76868.8083 0.0000 -76868.8083 -76868.8083 0.0000 -4216.6112 -4236.4049 329585.6008 -4216.6112 -4236.4049 PRESSURE: 3092 -4361.03 -65.4183 -58.6123 -65.4183 -4384.77 33.4431 -58.6123 33.4431 -3891.18 GPRESSURE: 3092 -4385.84 -63.5369 -64.0932 -69.4025 -4407.02 28.7129 -60.5952 28.4044 -3913.6 ENERGY: 3092 2592.9355 3608.5545 5547.7955 9.6150 -91025.2177 2399.2193 0.0000 0.0000 0.0000 -76867.0979 0.0000 -76867.0979 -76867.0979 0.0000 -4212.3282 -4235.4845 329585.6008 -4212.3282 -4235.4845 LINE MINIMIZER BRACKET: DX 0.000480379 0.000960759 DU -0.573299 1.71035 DUDX -2237.32 -229.637 3806.9 PRESSURE: 3093 -4368.81 -65.713 -57.9842 -65.713 -4392.26 32.5104 -57.9842 32.5104 -3887.02 GPRESSURE: 3093 -4389.78 -62.6641 -62.829 -68.4177 -4412.34 28.3583 -58.8043 27.9369 -3906.85 ENERGY: 3093 2591.8282 3607.6530 5547.8171 9.6227 -91022.9401 2397.1950 0.0000 0.0000 0.0000 -76868.8241 0.0000 -76868.8241 -76868.8241 0.0000 -4216.0315 -4236.3242 329585.6008 -4216.0315 -4236.3242 LINE MINIMIZER BRACKET: DX 9.60759e-05 0.000864683 DU -0.0158671 1.72622 DUDX -229.637 172.591 3806.9 PRESSURE: 3094 -4369.04 -65.7392 -57.9642 -65.7392 -4392.49 32.4808 -57.9642 32.4808 -3886.95 GPRESSURE: 3094 -4389.86 -62.6551 -62.7904 -68.408 -4412.47 28.3429 -58.751 27.9184 -3906.66 ENERGY: 3094 2591.8289 3607.6355 5547.8182 9.6234 -91022.8580 2397.1424 0.0000 0.0000 0.0000 -76868.8095 0.0000 -76868.8095 -76868.8095 0.0000 -4216.1593 -4236.3285 329585.6008 -4216.1593 -4236.3285 LINE MINIMIZER BRACKET: DX 2.45481e-05 0.000864683 DU -0.0146562 1.72622 DUDX 69.9056 172.591 3806.9 PRESSURE: 3095 -4368.81 -65.713 -57.9842 -65.713 -4392.26 32.5104 -57.9842 32.5104 -3887.02 GPRESSURE: 3095 -4389.78 -62.6641 -62.829 -68.4177 -4412.34 28.3583 -58.8043 27.9369 -3906.85 ENERGY: 3095 2591.8282 3607.6530 5547.8171 9.6227 -91022.9401 2397.1950 0.0000 0.0000 0.0000 -76868.8242 0.0000 -76868.8242 -76868.8242 0.0000 -4216.0315 -4236.3242 329585.6008 -4216.0315 -4236.3242 LINE MINIMIZER REDUCING GRADIENT FROM 4500.31 TO 4.50031 PRESSURE: 3096 -4383.85 -67.0727 -57.6976 -67.0727 -4409.38 31.269 -57.6976 31.269 -3892.83 GPRESSURE: 3096 -4392.56 -63.9132 -61.3559 -69.3108 -4414.36 28.1401 -58.1685 27.4738 -3899.78 ENERGY: 3096 2596.8131 3608.8256 5547.7991 9.5506 -91031.5952 2398.2739 0.0000 0.0000 0.0000 -76870.3329 0.0000 -76870.3329 -76870.3329 0.0000 -4228.6877 -4235.5679 329585.6008 -4228.6877 -4235.5679 PRESSURE: 3097 -4399.9 -68.3986 -57.3759 -68.3986 -4427.61 30.1044 -57.3759 30.1044 -3899.52 GPRESSURE: 3097 -4395.36 -65.0983 -59.8502 -70.1405 -4416.43 27.9679 -57.4941 27.0518 -3892.68 ENERGY: 3097 2602.5514 3610.1937 5547.7975 9.5022 -91040.2435 2399.4635 0.0000 0.0000 0.0000 -76870.7351 0.0000 -76870.7351 -76870.7351 0.0000 -4242.3432 -4234.8215 329585.6008 -4242.3432 -4234.8215 PRESSURE: 3098 -4435.03 -71.1129 -56.6507 -71.1129 -4467.3 27.8431 -56.6507 27.8431 -3915.81 GPRESSURE: 3098 -4400.91 -67.4699 -56.7713 -71.8039 -4420.66 27.5895 -56.0756 26.1744 -3878.69 ENERGY: 3098 2616.2938 3613.5175 5547.8427 9.4765 -91057.5793 2402.1860 0.0000 0.0000 0.0000 -76868.2628 0.0000 -76868.2628 -76868.2628 0.0000 -4272.7119 -4233.4211 329585.6008 -4272.7119 -4233.4211 LINE MINIMIZER BRACKET: DX 0.000454824 0.000909649 DU -0.402229 2.47228 DUDX -2113.49 280.062 5100.21 PRESSURE: 3099 -4397.92 -68.2451 -57.4035 -68.2451 -4425.36 30.2442 -57.4035 30.2442 -3898.71 GPRESSURE: 3099 -4395.01 -64.9639 -60.0202 -70.0494 -4416.18 27.9897 -57.5624 27.1039 -3893.57 ENERGY: 3099 2601.8215 3610.0189 5547.7968 9.5068 -91039.2147 2399.3145 0.0000 0.0000 0.0000 -76870.7563 0.0000 -76870.7563 -76870.7563 0.0000 -4240.6610 -4234.9232 329585.6008 -4240.6610 -4234.9232 LINE MINIMIZER BRACKET: DX 0.000400128 5.46962e-05 DU -0.423407 0.0211771 DUDX -2113.49 -8.53048 280.062 PRESSURE: 3100 -4398.11 -68.2649 -57.4042 -68.2649 -4425.58 30.2256 -57.4042 30.2256 -3898.77 GPRESSURE: 3100 -4395.04 -64.9814 -60.0064 -70.0629 -4416.2 27.983 -57.559 27.0935 -3893.47 TIMING: 3100 CPU: 31.3203, 0.00972978/step Wall: 31.3203, 0.00972978/step, 0.00243244 hours remaining, 3718.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 2601.8940 3610.0362 5547.7969 9.5063 -91039.3084 2399.3293 0.0000 0.0000 0.0000 -76870.7456 0.0000 -76870.7456 -76870.7456 0.0000 -4240.8178 -4234.9022 329585.6008 -4240.8178 -4234.9022 LINE MINIMIZER BRACKET: DX 0.000400128 5.46962e-06 DU -0.423407 0.0106265 DUDX -2113.49 -8.53048 20.3547 PRESSURE: 3101 -4397.93 -68.2503 -57.4024 -68.2503 -4425.38 30.2416 -57.4024 30.2416 -3898.72 GPRESSURE: 3101 -4395.02 -64.969 -60.0176 -70.0539 -4416.18 27.9882 -57.5608 27.1021 -3893.57 ENERGY: 3101 2601.8287 3610.0206 5547.7968 9.5067 -91039.2228 2399.3160 0.0000 0.0000 0.0000 -76870.7539 0.0000 -76870.7539 -76870.7539 0.0000 -4240.6752 -4234.9196 329585.6008 -4240.6752 -4234.9196 LINE MINIMIZER BRACKET: DX 0.000400128 5.46962e-07 DU -0.423407 0.00236698 DUDX -2113.49 -8.53048 -5.60754 PRESSURE: 3102 -4397.92 -68.2451 -57.4035 -68.2451 -4425.36 30.2442 -57.4035 30.2442 -3898.71 GPRESSURE: 3102 -4395.01 -64.9639 -60.0202 -70.0494 -4416.18 27.9897 -57.5624 27.1039 -3893.57 ENERGY: 3102 2601.8215 3610.0189 5547.7968 9.5068 -91039.2147 2399.3145 0.0000 0.0000 0.0000 -76870.7562 0.0000 -76870.7562 -76870.7562 0.0000 -4240.6610 -4234.9232 329585.6008 -4240.6610 -4234.9232 LINE MINIMIZER REDUCING GRADIENT FROM 3993.81 TO 3.99381 PRESSURE: 3103 -4406.23 -65.7846 -58.4781 -65.7846 -4435.66 29.4947 -58.4781 29.4947 -3907.51 GPRESSURE: 3103 -4396.81 -62.8168 -59.6139 -66.7613 -4418.24 28.6529 -58.0547 27.3867 -3891.05 ENERGY: 3103 2604.3099 3610.6040 5547.7286 9.4862 -91044.6871 2400.4382 0.0000 0.0000 0.0000 -76872.1201 0.0000 -76872.1201 -76872.1201 0.0000 -4249.7988 -4235.3701 329585.6008 -4249.7988 -4235.3701 PRESSURE: 3104 -4415.43 -63.3765 -59.5204 -63.3765 -4446.9 28.7026 -59.5204 28.7026 -3917.16 GPRESSURE: 3104 -4398.62 -60.7006 -59.1744 -63.5144 -4420.33 29.2502 -58.5123 27.6029 -3888.61 ENERGY: 3104 2607.6303 3611.4003 5547.6723 9.4803 -91050.1627 2401.6570 0.0000 0.0000 0.0000 -76872.3224 0.0000 -76872.3224 -76872.3224 0.0000 -4259.8295 -4235.8519 329585.6008 -4259.8295 -4235.8519 PRESSURE: 3105 -4436.73 -58.7176 -61.548 -58.7176 -4472.24 27.1729 -61.548 27.1729 -3939.24 GPRESSURE: 3105 -4402.53 -56.579 -58.2304 -57.1347 -4424.61 30.4368 -59.3675 28.0261 -3884.11 ENERGY: 3105 2616.7727 3613.6269 5547.5957 9.5133 -91061.2703 2404.3883 0.0000 0.0000 0.0000 -76869.3734 0.0000 -76869.3734 -76869.3734 0.0000 -4282.7337 -4237.0803 329585.6008 -4282.7337 -4237.0803 LINE MINIMIZER BRACKET: DX 0.000490391 0.000980783 DU -0.202321 2.94902 DUDX -1645 710.174 5447.88 PRESSURE: 3106 -4412.44 -64.1471 -59.2164 -64.1471 -4443.29 28.9469 -59.2164 28.9469 -3914 GPRESSURE: 3106 -4398.06 -61.382 -59.3398 -64.5509 -4419.71 29.0587 -58.395 27.5281 -3889.36 ENERGY: 3106 2606.4901 3611.1257 5547.6889 9.4806 -91048.4444 2401.2611 0.0000 0.0000 0.0000 -76872.3981 0.0000 -76872.3981 -76872.3981 0.0000 -4256.5769 -4235.7121 329585.6008 -4256.5769 -4235.7121 LINE MINIMIZER BRACKET: DX 0.000335297 0.000155095 DU -0.277954 0.0756329 DUDX -1645 -35.4979 710.174 PRESSURE: 3107 -4412.74 -64.0704 -59.2502 -64.0704 -4443.65 28.9236 -59.2502 28.9236 -3914.32 GPRESSURE: 3107 -4398.12 -61.3139 -59.3281 -64.4468 -4419.78 29.0788 -58.41 27.5363 -3889.29 ENERGY: 3107 2606.6004 3611.1522 5547.6871 9.4805 -91048.6208 2401.3003 0.0000 0.0000 0.0000 -76872.4004 0.0000 -76872.4004 -76872.4004 0.0000 -4256.9035 -4235.7311 329585.6008 -4256.9035 -4235.7311 LINE MINIMIZER BRACKET: DX 1.55095e-05 0.000139585 DU -0.00229517 0.0779281 DUDX -35.4979 38.9777 710.174 PRESSURE: 3108 -4412.7 -64.0784 -59.2477 -64.0784 -4443.62 28.9264 -59.2477 28.9264 -3914.29 GPRESSURE: 3108 -4398.11 -61.3209 -59.3304 -64.4576 -4419.77 29.077 -58.4094 27.5357 -3889.3 ENERGY: 3108 2606.5889 3611.1494 5547.6873 9.4805 -91048.6021 2401.2962 0.0000 0.0000 0.0000 -76872.3998 0.0000 -76872.3998 -76872.3998 0.0000 -4256.8690 -4235.7287 329585.6008 -4256.8690 -4235.7287 LINE MINIMIZER BRACKET: DX 1.61669e-06 0.000139585 DU -0.000530961 0.0779281 DUDX 31.2023 38.9777 710.174 PRESSURE: 3109 -4412.74 -64.0704 -59.2502 -64.0704 -4443.65 28.9236 -59.2502 28.9236 -3914.32 GPRESSURE: 3109 -4398.12 -61.314 -59.3281 -64.4468 -4419.78 29.0788 -58.41 27.5363 -3889.29 ENERGY: 3109 2606.6004 3611.1522 5547.6871 9.4805 -91048.6209 2401.3003 0.0000 0.0000 0.0000 -76872.4004 0.0000 -76872.4004 -76872.4004 0.0000 -4256.9035 -4235.7311 329585.6008 -4256.9035 -4235.7311 LINE MINIMIZER REDUCING GRADIENT FROM 3510.02 TO 3.51002 PRESSURE: 3110 -4400.65 -61.8587 -59.5593 -61.8587 -4430.53 28.9786 -59.5593 28.9786 -3911.06 GPRESSURE: 3110 -4395.8 -60.0363 -59.5577 -62.1892 -4418.23 29.6141 -59.3096 27.983 -3893.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2603.0425 3609.8329 5547.5780 9.4783 -91045.9913 2402.2755 0.0000 0.0000 0.0000 -76873.7840 0.0000 -76873.7840 -76873.7840 0.0000 -4247.4133 -4235.9596 329585.6008 -4247.4133 -4235.9596 PRESSURE: 3111 -4389.27 -59.7457 -59.8382 -59.7457 -4418.17 29.1276 -59.8382 29.1276 -3908.55 GPRESSURE: 3111 -4393.41 -58.8449 -59.7522 -60.0176 -4416.64 30.2241 -60.1753 28.5007 -3898.48 ENERGY: 3111 2600.0730 3608.7016 5547.4798 9.4838 -91043.3401 2403.3347 0.0000 0.0000 0.0000 -76874.2671 0.0000 -76874.2671 -76874.2671 0.0000 -4238.6622 -4236.1758 329585.6008 -4238.6622 -4236.1758 PRESSURE: 3112 -4369.08 -55.3621 -60.5002 -55.3621 -4396.2 29.3752 -60.5002 29.3752 -3905.68 GPRESSURE: 3112 -4388.9 -56.2676 -60.2229 -55.5175 -4413.81 31.339 -61.9944 29.4384 -3907.83 ENERGY: 3112 2595.9018 3607.0032 5547.3163 9.5179 -91038.2154 2405.7122 0.0000 0.0000 0.0000 -76872.7640 0.0000 -76872.7640 -76872.7640 0.0000 -4223.6557 -4236.8467 329585.6008 -4223.6557 -4236.8467 LINE MINIMIZER BRACKET: DX 0.000514898 0.0010298 DU -0.483109 1.50316 DUDX -1826.79 -139.201 3253.34 PRESSURE: 3113 -4387.19 -59.2852 -59.9131 -59.2852 -4415.85 29.1544 -59.9131 29.1544 -3908.14 GPRESSURE: 3113 -4393.04 -58.5681 -59.8085 -59.545 -4416.38 30.3421 -60.3676 28.601 -3899.41 ENERGY: 3113 2599.5498 3608.4979 5547.4615 9.4858 -91042.8600 2403.5568 0.0000 0.0000 0.0000 -76874.3082 0.0000 -76874.3082 -76874.3082 0.0000 -4237.0624 -4236.2798 329585.6008 -4237.0624 -4236.2798 LINE MINIMIZER BRACKET: DX 0.00010298 0.000926816 DU -0.04102 1.54418 DUDX -139.201 199.054 3253.34 PRESSURE: 3114 -4387.54 -59.3491 -59.9007 -59.3491 -4416.22 29.1547 -59.9007 29.1547 -3908.2 GPRESSURE: 3114 -4393.11 -58.6025 -59.799 -59.6107 -4416.41 30.327 -60.3362 28.589 -3899.25 ENERGY: 3114 2599.6353 3608.5314 5547.4645 9.4854 -91042.9344 2403.5196 0.0000 0.0000 0.0000 -76874.2983 0.0000 -76874.2983 -76874.2983 0.0000 -4237.3204 -4236.2559 329585.6008 -4237.3204 -4236.2559 LINE MINIMIZER BRACKET: DX 1.71568e-05 0.000926816 DU -0.00990176 1.54418 DUDX 142.712 199.054 3253.34 PRESSURE: 3115 -4387.19 -59.2852 -59.9131 -59.2852 -4415.85 29.1544 -59.9131 29.1544 -3908.14 GPRESSURE: 3115 -4393.04 -58.5681 -59.8085 -59.545 -4416.38 30.3421 -60.3676 28.601 -3899.41 ENERGY: 3115 2599.5498 3608.4979 5547.4615 9.4858 -91042.8600 2403.5568 0.0000 0.0000 0.0000 -76874.3082 0.0000 -76874.3082 -76874.3082 0.0000 -4237.0624 -4236.2798 329585.6008 -4237.0624 -4236.2798 LINE MINIMIZER REDUCING GRADIENT FROM 4343.01 TO 4.34301 PRESSURE: 3116 -4381.01 -59.3992 -57.7175 -59.3992 -4406.99 28.4783 -57.7175 28.4783 -3892.85 GPRESSURE: 3116 -4392.77 -59.5773 -58.1799 -60.2975 -4416.48 29.6132 -59.6323 27.9352 -3895.52 ENERGY: 3116 2596.6602 3606.9573 5547.3478 9.4996 -91040.8718 2404.6703 0.0000 0.0000 0.0000 -76875.7366 0.0000 -76875.7366 -76875.7366 0.0000 -4226.9479 -4234.9250 329585.6008 -4226.9479 -4234.9250 PRESSURE: 3117 -4375.73 -59.5288 -55.4509 -59.5288 -4399.17 27.7874 -55.4509 27.7874 -3878.49 GPRESSURE: 3117 -4392.41 -60.6031 -56.4775 -61.0691 -4416.61 28.845 -58.8309 27.2406 -3891.69 ENERGY: 3117 2594.5076 3605.6450 5547.2472 9.5280 -91038.8696 2405.8953 0.0000 0.0000 0.0000 -76876.0466 0.0000 -76876.0466 -76876.0466 0.0000 -4217.7951 -4233.5727 329585.6008 -4217.7951 -4233.5727 PRESSURE: 3118 -4368.17 -59.7449 -50.9122 -59.7449 -4386.6 26.5217 -50.9122 26.5217 -3852.46 GPRESSURE: 3118 -4391.75 -62.5937 -53.0858 -62.5848 -4416.9 27.3486 -57.2302 25.8921 -3884.12 ENERGY: 3118 2592.4187 3603.7051 5547.0857 9.6280 -91034.8634 2408.6908 0.0000 0.0000 0.0000 -76873.3351 0.0000 -76873.3351 -76873.3351 0.0000 -4202.4095 -4230.9247 329585.6008 -4202.4095 -4230.9247 LINE MINIMIZER BRACKET: DX 0.000448821 0.000897643 DU -0.309948 2.71147 DUDX -1913.73 522.272 5425.17 PRESSURE: 3119 -4376.79 -59.4915 -55.9383 -59.4915 -4400.79 27.9331 -55.9383 27.9331 -3881.51 GPRESSURE: 3119 -4392.5 -60.3747 -56.8447 -60.8956 -4416.61 29.0093 -59.0038 27.3906 -3892.52 ENERGY: 3119 2594.9088 3605.9082 5547.2678 9.5206 -91039.3123 2405.6220 0.0000 0.0000 0.0000 -76876.0849 0.0000 -76876.0849 -76876.0849 0.0000 -4219.6968 -4233.8759 329585.6008 -4219.6968 -4233.8759 LINE MINIMIZER BRACKET: DX 0.000352187 9.66344e-05 DU -0.348243 0.0382946 DUDX -1913.73 -2.80805 522.272 LINE MINIMIZER REDUCING GRADIENT FROM 4083.06 TO 4.08306 PRESSURE: 3120 -4387.87 -58.3237 -56.0834 -58.3237 -4410.74 26.4066 -56.0834 26.4066 -3884.38 GPRESSURE: 3120 -4392.78 -59.6118 -56.7937 -60.2656 -4417.32 27.5193 -59.7762 26.1901 -3889.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2597.0925 3606.0556 5547.1597 9.5619 -91044.3168 2406.9582 0.0000 0.0000 0.0000 -76877.4888 0.0000 -76877.4888 -76877.4888 0.0000 -4227.6624 -4233.2606 329585.6008 -4227.6624 -4233.2606 PRESSURE: 3121 -4399.85 -57.1816 -56.18 -57.1816 -4421.78 24.9036 -56.18 24.9036 -3888.09 GPRESSURE: 3121 -4393.08 -58.8686 -56.6915 -59.6683 -4418.22 26.0356 -60.5056 25.0007 -3886.9 ENERGY: 3121 2599.9347 3606.3843 5547.0686 9.6236 -91049.3867 2408.3944 0.0000 0.0000 0.0000 -76877.9811 0.0000 -76877.9811 -76877.9811 0.0000 -4236.5754 -4232.7327 329585.6008 -4236.5754 -4232.7327 PRESSURE: 3122 -4426.41 -54.8377 -56.4505 -54.8377 -4446.33 21.8511 -56.4505 21.8511 -3898.07 GPRESSURE: 3122 -4393.58 -57.3265 -56.5712 -58.4384 -4419.78 22.9751 -62.0525 22.543 -3881.54 ENERGY: 3122 2607.5988 3607.5857 5546.9366 9.8080 -91059.4663 2411.5762 0.0000 0.0000 0.0000 -76875.9610 0.0000 -76875.9610 -76875.9610 0.0000 -4256.9363 -4231.6309 329585.6008 -4256.9363 -4231.6309 LINE MINIMIZER BRACKET: DX 0.000474993 0.000949987 DU -0.492249 2.02014 DUDX -2049.9 -10.5752 4089.8 PRESSURE: 3123 -4402.35 -56.9495 -56.2061 -56.9495 -4424.1 24.6193 -56.2061 24.6193 -3888.97 GPRESSURE: 3123 -4393.13 -58.7146 -56.6785 -59.5442 -4418.41 25.7545 -60.6587 24.7797 -3886.39 ENERGY: 3123 2600.5822 3606.4718 5547.0524 9.6383 -91050.4122 2408.6939 0.0000 0.0000 0.0000 -76877.9736 0.0000 -76877.9736 -76877.9736 0.0000 -4238.4759 -4232.6419 329585.6008 -4238.4759 -4232.6419 LINE MINIMIZER BRACKET: DX 0.000474993 9.49987e-05 DU -0.492249 0.00754127 DUDX -2049.9 -10.5752 397.951 PRESSURE: 3124 -4400.11 -57.158 -56.1811 -57.158 -4422.02 24.8783 -56.1811 24.8783 -3888.18 GPRESSURE: 3124 -4393.1 -58.8528 -56.6893 -59.656 -4418.25 26.0103 -60.5189 24.9817 -3886.85 ENERGY: 3124 2599.9983 3606.3927 5547.0670 9.6250 -91049.4973 2408.4242 0.0000 0.0000 0.0000 -76877.9902 0.0000 -76877.9902 -76877.9902 0.0000 -4236.7733 -4232.7329 329585.6008 -4236.7733 -4232.7329 LINE MINIMIZER BRACKET: DX 9.49987e-06 8.54988e-05 DU -0.00905869 0.0166 DUDX -10.5752 30.2231 397.951 PRESSURE: 3125 -4400.09 -57.1602 -56.1809 -57.1602 -4422 24.8812 -56.1809 24.8812 -3888.18 GPRESSURE: 3125 -4393.09 -58.8542 -56.6895 -59.6571 -4418.25 26.0131 -60.5175 24.984 -3886.86 ENERGY: 3125 2599.9919 3606.3919 5547.0671 9.6249 -91049.4870 2408.4212 0.0000 0.0000 0.0000 -76877.9901 0.0000 -76877.9901 -76877.9901 0.0000 -4236.7544 -4232.7338 329585.6008 -4236.7544 -4232.7338 LINE MINIMIZER BRACKET: DX 9.49987e-07 8.54988e-05 DU -8.86216e-05 0.0166 DUDX 26.1385 30.2231 397.951 PRESSURE: 3126 -4400.11 -57.158 -56.1811 -57.158 -4422.02 24.8783 -56.1811 24.8783 -3888.18 GPRESSURE: 3126 -4393.1 -58.8528 -56.6893 -59.656 -4418.25 26.0102 -60.5189 24.9817 -3886.85 ENERGY: 3126 2599.9983 3606.3927 5547.0670 9.6250 -91049.4973 2408.4242 0.0000 0.0000 0.0000 -76877.9901 0.0000 -76877.9901 -76877.9901 0.0000 -4236.7733 -4232.7329 329585.6008 -4236.7733 -4232.7329 LINE MINIMIZER REDUCING GRADIENT FROM 3884.05 TO 3.88405 PRESSURE: 3127 -4409.96 -56.0881 -58.8291 -56.0881 -4432.45 25.4209 -58.8291 25.4209 -3904.19 GPRESSURE: 3127 -4391.66 -58.1519 -57.7026 -58.7545 -4417.49 26.042 -61.8397 25.6003 -3890.08 ENERGY: 3127 2603.3413 3607.3630 5546.9575 9.6159 -91056.3379 2409.7941 0.0000 0.0000 0.0000 -76879.2661 0.0000 -76879.2661 -76879.2661 0.0000 -4248.8660 -4233.0755 329585.6008 -4248.8660 -4233.0755 PRESSURE: 3128 -4420.8 -55.1001 -61.4618 -55.1001 -4443.83 25.9134 -61.4618 25.9134 -3921.07 GPRESSURE: 3128 -4390.37 -57.52 -58.701 -57.9317 -4416.84 26.0147 -63.1375 26.1535 -3893.43 ENERGY: 3128 2607.3937 3608.5374 5546.8603 9.6175 -91063.2616 2411.2562 0.0000 0.0000 0.0000 -76879.5966 0.0000 -76879.5966 -76879.5966 0.0000 -4261.9022 -4233.5466 329585.6008 -4261.9022 -4233.5466 PRESSURE: 3129 -4444.95 -53.0965 -66.6776 -53.0965 -4469.27 27.0924 -66.6776 27.0924 -3957.32 GPRESSURE: 3129 -4387.75 -56.2206 -60.6463 -56.2659 -4415.64 26.1029 -65.6728 27.4217 -3900.36 ENERGY: 3129 2617.6311 3611.4990 5546.7029 9.6528 -91077.1136 2414.4647 0.0000 0.0000 0.0000 -76877.1631 0.0000 -76877.1631 -76877.1631 0.0000 -4290.5122 -4234.5840 329585.6008 -4290.5122 -4234.5840 LINE MINIMIZER BRACKET: DX 0.000481015 0.000962029 DU -0.330518 2.43351 DUDX -1762.88 364.1 4640.63 PRESSURE: 3130 -4418.9 -55.2907 -61.0055 -55.2907 -4441.84 25.8242 -61.0055 25.8242 -3918.08 GPRESSURE: 3130 -4390.63 -57.6481 -58.5269 -58.0922 -4416.98 26.0169 -62.9127 26.0537 -3892.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2606.6410 3608.3194 5546.8762 9.6164 -91062.0790 2410.9964 0.0000 0.0000 0.0000 -76879.6296 0.0000 -76879.6296 -76879.6296 0.0000 -4259.6035 -4233.4821 329585.6008 -4259.6035 -4233.4821 LINE MINIMIZER BRACKET: DX 0.000397713 8.33015e-05 DU -0.363497 0.0329791 DUDX -1762.88 -4.77081 364.1 PRESSURE: 3131 -4419.08 -55.2794 -61.0528 -55.2794 -4442.02 25.831 -61.0528 25.831 -3918.37 GPRESSURE: 3131 -4390.6 -57.6433 -58.5464 -58.0835 -4416.95 26.0138 -62.937 26.0616 -3892.89 ENERGY: 3131 2606.7153 3608.3409 5546.8746 9.6165 -91062.1899 2411.0222 0.0000 0.0000 0.0000 -76879.6203 0.0000 -76879.6203 -76879.6203 0.0000 -4259.8235 -4233.4795 329585.6008 -4259.8235 -4233.4795 LINE MINIMIZER BRACKET: DX 0.000397713 8.33015e-06 DU -0.363497 0.00929171 DUDX -1762.88 -4.77081 32.1085 PRESSURE: 3132 -4418.91 -55.2895 -61.0104 -55.2895 -4441.86 25.8253 -61.0104 25.8253 -3918.11 GPRESSURE: 3132 -4390.63 -57.6477 -58.529 -58.0912 -4416.98 26.0171 -62.9154 26.055 -3892.84 ENERGY: 3132 2606.6485 3608.3215 5546.8761 9.6165 -91062.0905 2410.9989 0.0000 0.0000 0.0000 -76879.6291 0.0000 -76879.6291 -76879.6291 0.0000 -4259.6258 -4233.4822 329585.6008 -4259.6258 -4233.4822 LINE MINIMIZER BRACKET: DX 0.000397713 8.33015e-07 DU -0.363497 0.000524643 DUDX -1762.88 -4.77081 -1.08219 PRESSURE: 3133 -4418.9 -55.2907 -61.0055 -55.2907 -4441.84 25.8242 -61.0055 25.8242 -3918.08 GPRESSURE: 3133 -4390.63 -57.6481 -58.5269 -58.0922 -4416.98 26.0169 -62.9127 26.0537 -3892.83 ENERGY: 3133 2606.6410 3608.3194 5546.8762 9.6164 -91062.0791 2410.9964 0.0000 0.0000 0.0000 -76879.6296 0.0000 -76879.6296 -76879.6296 0.0000 -4259.6035 -4233.4821 329585.6008 -4259.6035 -4233.4821 LINE MINIMIZER REDUCING GRADIENT FROM 4332.67 TO 4.33267 PRESSURE: 3134 -4415.17 -56.1308 -61.394 -56.1308 -4438.14 27.4541 -61.394 27.4541 -3912.48 GPRESSURE: 3134 -4389.88 -59.3717 -57.8116 -59.1356 -4416.07 26.0939 -61.7194 26.7208 -3888.16 ENERGY: 3134 2606.3790 3608.4260 5546.7887 9.5154 -91064.2363 2412.0267 0.0000 0.0000 0.0000 -76881.1005 0.0000 -76881.1005 -76881.1005 0.0000 -4255.2653 -4231.3732 329585.6008 -4255.2653 -4231.3732 PRESSURE: 3135 -4412.28 -56.9655 -61.7688 -56.9655 -4435.42 29.0862 -61.7688 29.0862 -3907.63 GPRESSURE: 3135 -4389.02 -61.0777 -57.0788 -60.1704 -4415.19 26.1586 -60.5094 27.3758 -3883.4 ENERGY: 3135 2606.8075 3608.7413 5546.7173 9.4317 -91066.3212 2413.1556 0.0000 0.0000 0.0000 -76881.4677 0.0000 -76881.4677 -76881.4677 0.0000 -4251.7728 -4229.2044 329585.6008 -4251.7728 -4229.2044 PRESSURE: 3136 -4409.39 -58.5917 -62.4244 -58.5917 -4433.18 32.3631 -62.4244 32.3631 -3900.73 GPRESSURE: 3136 -4387.41 -64.4283 -55.5008 -62.2019 -4413.83 26.2499 -57.9689 28.6668 -3874.18 ENERGY: 3136 2609.7395 3609.9985 5546.6243 9.3160 -91070.6543 2415.7175 0.0000 0.0000 0.0000 -76879.2585 0.0000 -76879.2585 -76879.2585 0.0000 -4247.7643 -4225.1396 329585.6008 -4247.7643 -4225.1396 LINE MINIMIZER BRACKET: DX 0.000454321 0.000908642 DU -0.367181 2.2092 DUDX -2076.05 186.818 4735.93 PRESSURE: 3137 -4412.49 -56.8716 -61.7441 -56.8716 -4435.66 28.9222 -61.7441 28.9222 -3908.05 GPRESSURE: 3137 -4389.08 -60.8958 -57.166 -60.0576 -4415.28 26.1508 -60.6434 27.3091 -3883.86 ENERGY: 3137 2606.7336 3608.7003 5546.7237 9.4393 -91066.1013 2413.0382 0.0000 0.0000 0.0000 -76881.4661 0.0000 -76881.4661 -76881.4661 0.0000 -4252.0670 -4229.4069 329585.6008 -4252.0670 -4229.4069 LINE MINIMIZER BRACKET: DX 4.54321e-05 0.000908642 DU -0.00159656 2.2092 DUDX -39.7216 186.818 4735.93 PRESSURE: 3138 -4412.36 -56.9235 -61.7676 -56.9235 -4435.51 29.0158 -61.7676 29.0158 -3907.8 GPRESSURE: 3138 -4389.04 -60.9978 -57.1238 -60.1201 -4415.22 26.1538 -60.5753 27.3459 -3883.59 ENERGY: 3138 2606.7756 3608.7238 5546.7200 9.4349 -91066.2240 2413.1061 0.0000 0.0000 0.0000 -76881.4636 0.0000 -76881.4636 -76881.4636 0.0000 -4251.8899 -4229.2834 329585.6008 -4251.8899 -4229.2834 LINE MINIMIZER BRACKET: DX 1.91195e-05 0.000908642 DU -0.00407497 2.2092 DUDX 91.4875 186.818 4735.93 PRESSURE: 3139 -4412.28 -56.9655 -61.7688 -56.9655 -4435.42 29.0862 -61.7688 29.0862 -3907.63 GPRESSURE: 3139 -4389.02 -61.0778 -57.0788 -60.1704 -4415.19 26.1586 -60.5094 27.3758 -3883.4 ENERGY: 3139 2606.8075 3608.7413 5546.7173 9.4317 -91066.3212 2413.1556 0.0000 0.0000 0.0000 -76881.4677 0.0000 -76881.4677 -76881.4677 0.0000 -4251.7728 -4229.2044 329585.6008 -4251.7728 -4229.2044 LINE MINIMIZER REDUCING GRADIENT FROM 3880.63 TO 3.88063 PRESSURE: 3140 -4394.69 -56.9662 -60.7352 -56.9662 -4418.97 29.5225 -60.7352 29.5225 -3886.89 GPRESSURE: 3140 -4385.87 -61.8725 -57.6749 -60.0431 -4413.1 25.2079 -59.7552 26.6758 -3877.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2602.4109 3607.7693 5546.6864 9.3645 -91062.9920 2413.9693 0.0000 0.0000 0.0000 -76882.7916 0.0000 -76882.7916 -76882.7916 0.0000 -4233.5134 -4225.6486 329585.6008 -4233.5134 -4225.6486 PRESSURE: 3141 -4378.18 -56.9666 -59.7295 -56.9666 -4403.54 29.9347 -59.7295 29.9347 -3867.1 GPRESSURE: 3141 -4382.9 -62.6722 -58.2947 -59.9194 -4411.17 24.2237 -59.0265 25.9338 -3872.72 ENERGY: 3141 2598.5900 3606.9665 5546.6684 9.3142 -91059.7938 2414.8732 0.0000 0.0000 0.0000 -76883.3816 0.0000 -76883.3816 -76883.3816 0.0000 -4216.2728 -4222.2636 329585.6008 -4216.2728 -4222.2636 PRESSURE: 3142 -4347.72 -56.9619 -57.6304 -56.9619 -4375.22 30.6685 -57.6304 30.6685 -3830 GPRESSURE: 3142 -4376.87 -64.2667 -59.4265 -59.6785 -4407.21 22.1287 -57.483 24.3385 -3862.37 ENERGY: 3142 2592.6759 3605.8681 5546.6708 9.2646 -91053.3417 2416.9588 0.0000 0.0000 0.0000 -76881.9035 0.0000 -76881.9035 -76881.9035 0.0000 -4184.3157 -4215.4812 329585.6008 -4184.3157 -4215.4812 LINE MINIMIZER BRACKET: DX 0.000467087 0.000934174 DU -0.589956 1.4781 DUDX -2034.07 -184.77 3528.48 PRESSURE: 3143 -4374.97 -56.9761 -59.544 -56.9761 -4400.53 30.0012 -59.544 30.0012 -3863.25 GPRESSURE: 3143 -4382.29 -62.8392 -58.4318 -59.9017 -4410.75 24.0103 -58.8964 25.7703 -3871.69 ENERGY: 3143 2597.8949 3606.8262 5546.6663 9.3062 -91059.1448 2415.0650 0.0000 0.0000 0.0000 -76883.3863 0.0000 -76883.3863 -76883.3863 0.0000 -4212.9175 -4221.5774 329585.6008 -4212.9175 -4221.5774 LINE MINIMIZER BRACKET: DX 9.34174e-05 0.000840757 DU -0.00470036 1.4828 DUDX -184.77 185.508 3528.48 PRESSURE: 3144 -4376.23 -56.9773 -59.6207 -56.9773 -4401.7 29.987 -59.6207 29.987 -3864.73 GPRESSURE: 3144 -4382.54 -62.7782 -58.3804 -59.9132 -4410.9 24.1059 -58.9508 25.846 -3872.07 ENERGY: 3144 2598.1656 3606.8806 5546.6670 9.3093 -91059.3892 2414.9891 0.0000 0.0000 0.0000 -76883.3777 0.0000 -76883.3777 -76883.3777 0.0000 -4214.2203 -4221.8344 329585.6008 -4214.2203 -4221.8344 LINE MINIMIZER BRACKET: DX 3.67429e-05 0.000840757 DU -0.00858441 1.4828 DUDX 39.825 185.508 3528.48 PRESSURE: 3145 -4374.97 -56.9761 -59.544 -56.9761 -4400.53 30.0012 -59.544 30.0012 -3863.25 GPRESSURE: 3145 -4382.29 -62.8392 -58.4318 -59.9017 -4410.75 24.0103 -58.8964 25.7703 -3871.69 ENERGY: 3145 2597.8949 3606.8262 5546.6663 9.3062 -91059.1449 2415.0650 0.0000 0.0000 0.0000 -76883.3863 0.0000 -76883.3863 -76883.3863 0.0000 -4212.9175 -4221.5774 329585.6008 -4212.9175 -4221.5774 LINE MINIMIZER REDUCING GRADIENT FROM 4209.42 TO 4.20942 PRESSURE: 3146 -4366.1 -57.1037 -59.2867 -57.1037 -4394.87 31.0144 -59.2867 31.0144 -3861.32 GPRESSURE: 3146 -4378.17 -62.2122 -59.5313 -59.0461 -4409 25.2366 -58.683 26.8392 -3875.01 ENERGY: 3146 2595.9528 3606.8600 5546.6282 9.3352 -91059.6579 2416.1417 0.0000 0.0000 0.0000 -76884.7399 0.0000 -76884.7399 -76884.7399 0.0000 -4207.4286 -4220.7287 329585.6008 -4207.4286 -4220.7287 PRESSURE: 3147 -4358.09 -57.2027 -59.0536 -57.2027 -4390.24 32.0268 -59.0536 32.0268 -3860.37 GPRESSURE: 3147 -4373.95 -61.5592 -60.6494 -58.1606 -4407.33 26.4484 -58.4745 27.8977 -3878.48 ENERGY: 3147 2594.7893 3607.1273 5546.6031 9.3762 -91060.1588 2417.3120 0.0000 0.0000 0.0000 -76884.9509 0.0000 -76884.9509 -76884.9509 0.0000 -4202.8993 -4219.9232 329585.6008 -4202.8993 -4219.9232 PRESSURE: 3148 -4345.16 -57.4039 -58.5461 -57.4039 -4383.68 34.1054 -58.5461 34.1054 -3861.1 GPRESSURE: 3148 -4365.73 -60.2625 -62.7895 -56.4134 -4403.85 28.892 -57.9718 30.0419 -3885.51 ENERGY: 3148 2594.7996 3608.3625 5546.5918 9.4940 -91061.0687 2419.9413 0.0000 0.0000 0.0000 -76881.8796 0.0000 -76881.8796 -76881.8796 0.0000 -4196.6478 -4218.3651 329585.6008 -4196.6478 -4218.3651 LINE MINIMIZER BRACKET: DX 0.000445137 0.000890274 DU -0.210962 3.07132 DUDX -1671.57 870.664 5974.4 PRESSURE: 3149 -4360.6 -57.1824 -59.1177 -57.1824 -4391.61 31.6666 -59.1177 31.6666 -3860.62 GPRESSURE: 3149 -4375.35 -61.7831 -60.2761 -58.4602 -4407.85 26.0241 -58.5343 27.5212 -3877.4 ENERGY: 3149 2595.0808 3607.0152 5546.6098 9.3616 -91060.0115 2416.9228 0.0000 0.0000 0.0000 -76885.0214 0.0000 -76885.0214 -76885.0214 0.0000 -4204.2766 -4220.1961 329585.6008 -4204.2766 -4220.1961 LINE MINIMIZER BRACKET: DX 0.000301017 0.00014412 DU -0.281455 0.0704935 DUDX -1671.57 47.2258 870.664 PRESSURE: 3150 -4361.16 -57.1772 -59.124 -57.1772 -4391.93 31.6032 -59.124 31.6032 -3860.66 GPRESSURE: 3150 -4375.66 -61.8286 -60.192 -58.5221 -4407.98 25.9479 -58.5391 27.4548 -3877.15 TIMING: 3150 CPU: 31.8075, 0.00974422/step Wall: 31.8075, 0.0097442/step, 0.00230071 hours remaining, 3718.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150 2595.1520 3606.9949 5546.6114 9.3587 -91059.9864 2416.8427 0.0000 0.0000 0.0000 -76885.0267 0.0000 -76885.0267 -76885.0267 0.0000 -4204.5838 -4220.2601 329585.6008 -4204.5838 -4220.2601 LINE MINIMIZER BRACKET: DX 0.000270915 3.01017e-05 DU -0.286807 0.00535214 DUDX -1671.57 -124.835 47.2258 PRESSURE: 3151 -4361.05 -57.1812 -59.1171 -57.1812 -4391.87 31.6148 -59.1171 31.6148 -3860.65 GPRESSURE: 3151 -4375.6 -61.8219 -60.2038 -58.512 -4407.96 25.9627 -58.5322 27.4672 -3877.2 ENERGY: 3151 2595.1370 3606.9990 5546.6110 9.3593 -91059.9959 2416.8592 0.0000 0.0000 0.0000 -76885.0304 0.0000 -76885.0304 -76885.0304 0.0000 -4204.5252 -4220.2520 329585.6008 -4204.5252 -4220.2520 LINE MINIMIZER BRACKET: DX 6.20834e-06 2.38933e-05 DU -0.00367494 0.00902708 DUDX -124.835 -89.3317 47.2258 PRESSURE: 3152 -4361.01 -57.1821 -59.115 -57.1821 -4391.85 31.6169 -59.115 31.6169 -3860.65 GPRESSURE: 3152 -4375.58 -61.8187 -60.2086 -58.5073 -4407.95 25.9656 -58.5301 27.4692 -3877.22 ENERGY: 3152 2595.1313 3607.0006 5546.6109 9.3595 -91060.0023 2416.8655 0.0000 0.0000 0.0000 -76885.0345 0.0000 -76885.0345 -76885.0345 0.0000 -4204.5058 -4220.2522 329585.6008 -4204.5058 -4220.2522 LINE MINIMIZER BRACKET: DX 2.38933e-06 2.1504e-05 DU -0.00405196 0.013079 DUDX -89.3317 -75.6613 47.2258 PRESSURE: 3153 -4360.97 -57.1822 -59.115 -57.1822 -4391.82 31.6225 -59.115 31.6225 -3860.64 GPRESSURE: 3153 -4375.56 -61.8152 -60.2151 -58.5026 -4407.94 25.9721 -58.5303 27.4751 -3877.24 ENERGY: 3153 2595.1262 3607.0020 5546.6108 9.3597 -91060.0009 2416.8712 0.0000 0.0000 0.0000 -76885.0310 0.0000 -76885.0310 -76885.0310 0.0000 -4204.4802 -4220.2439 329585.6008 -4204.4802 -4220.2439 LINE MINIMIZER BRACKET: DX 2.38933e-06 2.1504e-06 DU -0.00405196 0.00348971 DUDX -89.3317 -75.6613 -63.3629 PRESSURE: 3154 -4361.01 -57.1821 -59.115 -57.1821 -4391.85 31.6169 -59.115 31.6169 -3860.65 GPRESSURE: 3154 -4375.58 -61.8187 -60.2086 -58.5073 -4407.95 25.9656 -58.5301 27.4692 -3877.22 ENERGY: 3154 2595.1313 3607.0006 5546.6109 9.3595 -91060.0023 2416.8655 0.0000 0.0000 0.0000 -76885.0345 0.0000 -76885.0345 -76885.0345 0.0000 -4204.5058 -4220.2522 329585.6008 -4204.5058 -4220.2522 LINE MINIMIZER REDUCING GRADIENT FROM 3732.26 TO 3.73226 PRESSURE: 3155 -4370.36 -58.2104 -58.7725 -58.2104 -4402.66 32.111 -58.7725 32.111 -3870.48 GPRESSURE: 3155 -4375 -60.8445 -58.9183 -58.541 -4407.54 28.1613 -56.8205 29.1589 -3877.31 ENERGY: 3155 2598.4364 3608.1866 5546.5278 9.4270 -91066.6648 2417.7821 0.0000 0.0000 0.0000 -76886.3049 0.0000 -76886.3049 -76886.3049 0.0000 -4214.4977 -4219.9520 329585.6008 -4214.4977 -4219.9520 PRESSURE: 3156 -4380.76 -59.3638 -58.3736 -59.3638 -4414.41 32.5817 -58.3736 32.5817 -3881.2 GPRESSURE: 3156 -4374.66 -59.9974 -57.5629 -58.7137 -4407.28 30.3246 -55.054 30.8089 -3877.57 ENERGY: 3156 2602.3511 3609.5525 5546.4611 9.5142 -91073.4554 2418.7748 0.0000 0.0000 0.0000 -76886.8017 0.0000 -76886.8017 -76886.8017 0.0000 -4225.4567 -4219.8357 329585.6008 -4225.4567 -4219.8357 PRESSURE: 3157 -4403.88 -61.4795 -57.4961 -61.4795 -4440.39 33.5977 -57.4961 33.5977 -3905.1 GPRESSURE: 3157 -4373.81 -58.1434 -54.7581 -58.9 -4406.81 34.6836 -51.4164 34.1645 -3878.38 ENERGY: 3157 2612.0105 3612.8238 5546.3772 9.7477 -91087.0079 2420.9934 0.0000 0.0000 0.0000 -76885.0553 0.0000 -76885.0553 -76885.0553 0.0000 -4249.7891 -4219.6654 329585.6008 -4249.7891 -4219.6654 LINE MINIMIZER BRACKET: DX 0.000485013 0.000970025 DU -0.496834 1.74647 DUDX -1871.96 -8.78642 3729.63 PRESSURE: 3158 -4382.89 -59.5549 -58.2862 -59.5549 -4416.88 32.6877 -58.2862 32.6877 -3883.48 GPRESSURE: 3158 -4374.54 -59.7894 -57.2838 -58.7091 -4407.25 30.7666 -54.6909 31.151 -3877.67 ENERGY: 3158 2603.2072 3609.8472 5546.4498 9.5341 -91074.8173 2418.9826 0.0000 0.0000 0.0000 -76886.7965 0.0000 -76886.7965 -76886.7965 0.0000 -4227.7510 -4219.8215 329585.6008 -4227.7510 -4219.8215 LINE MINIMIZER BRACKET: DX 0.000485013 9.70025e-05 DU -0.496834 0.00523121 DUDX -1871.96 -8.78642 364.203 PRESSURE: 3159 -4380.98 -59.3805 -58.3638 -59.3805 -4414.66 32.5936 -58.3638 32.5936 -3881.43 GPRESSURE: 3159 -4374.65 -59.9742 -57.5344 -58.7107 -4407.28 30.3702 -55.0169 30.8447 -3877.58 ENERGY: 3159 2602.4356 3609.5816 5546.4600 9.5162 -91073.5955 2418.7954 0.0000 0.0000 0.0000 -76886.8067 0.0000 -76886.8067 -76886.8067 0.0000 -4225.6892 -4219.8391 329585.6008 -4225.6892 -4219.8391 LINE MINIMIZER BRACKET: DX 9.70025e-06 8.73023e-05 DU -0.00497747 0.0102087 DUDX -8.78642 28.4998 364.203 PRESSURE: 3160 -4380.96 -59.3774 -58.3664 -59.3774 -4414.63 32.5915 -58.3664 32.5915 -3881.4 GPRESSURE: 3160 -4374.65 -59.9751 -57.5391 -58.7095 -4407.28 30.3647 -55.0224 30.8402 -3877.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2602.4271 3609.5787 5546.4601 9.5160 -91073.5805 2418.7934 0.0000 0.0000 0.0000 -76886.8052 0.0000 -76886.8052 -76886.8052 0.0000 -4225.6649 -4219.8376 329585.6008 -4225.6649 -4219.8376 LINE MINIMIZER BRACKET: DX 9.70025e-07 8.73023e-05 DU -0.00148251 0.0102087 DUDX 24.7728 28.4998 364.203 PRESSURE: 3161 -4380.98 -59.3805 -58.3638 -59.3805 -4414.66 32.5936 -58.3638 32.5936 -3881.43 GPRESSURE: 3161 -4374.65 -59.9742 -57.5344 -58.7107 -4407.28 30.3702 -55.0169 30.8447 -3877.58 ENERGY: 3161 2602.4356 3609.5816 5546.4600 9.5162 -91073.5955 2418.7954 0.0000 0.0000 0.0000 -76886.8067 0.0000 -76886.8067 -76886.8067 0.0000 -4225.6892 -4219.8391 329585.6008 -4225.6892 -4219.8391 LINE MINIMIZER REDUCING GRADIENT FROM 3838.16 TO 3.83816 PRESSURE: 3162 -4387.65 -59.9724 -57.9471 -59.9724 -4421.83 30.725 -57.9471 30.725 -3884.8 GPRESSURE: 3162 -4374.83 -59.447 -56.7479 -59.2093 -4407.93 30.0031 -54.0888 29.9776 -3874.25 ENERGY: 3162 2604.9263 3610.1052 5546.3587 9.5544 -91078.7661 2419.6096 0.0000 0.0000 0.0000 -76888.2119 0.0000 -76888.2119 -76888.2119 0.0000 -4231.4257 -4219.0027 329585.6008 -4231.4257 -4219.0027 PRESSURE: 3163 -4395.25 -60.6447 -57.5217 -60.6447 -4429.7 28.9149 -57.5217 28.9149 -3888.87 GPRESSURE: 3163 -4375.09 -59.0155 -55.9441 -59.8096 -4408.45 29.6879 -53.1427 29.1547 -3870.88 ENERGY: 3163 2608.0288 3610.7936 5546.2703 9.6089 -91083.8770 2420.5023 0.0000 0.0000 0.0000 -76888.6731 0.0000 -76888.6731 -76888.6731 0.0000 -4237.9411 -4218.1379 329585.6008 -4237.9411 -4218.1379 PRESSURE: 3164 -4412.97 -61.8511 -56.9169 -61.8511 -4448.16 25.331 -56.9169 25.331 -3899.4 GPRESSURE: 3164 -4375.57 -58.0508 -54.5557 -60.9292 -4409.72 29.0396 -51.4385 27.4967 -3864.26 ENERGY: 3164 2616.0727 3612.6648 5546.1319 9.7659 -91094.0930 2422.5279 0.0000 0.0000 0.0000 -76886.9299 0.0000 -76886.9299 -76886.9299 0.0000 -4253.5094 -4216.5196 329585.6008 -4253.5094 -4216.5196 LINE MINIMIZER BRACKET: DX 0.000468213 0.000936426 DU -0.461291 1.74323 DUDX -1950.87 -60.1197 3736.13 PRESSURE: 3165 -4396.86 -60.7639 -57.4543 -60.7639 -4431.41 28.5612 -57.4543 28.5612 -3889.8 GPRESSURE: 3165 -4375.13 -58.9173 -55.8011 -59.9167 -4408.59 29.6307 -52.9714 28.9934 -3870.23 ENERGY: 3165 2608.7227 3610.9511 5546.2541 9.6217 -91084.9088 2420.6903 0.0000 0.0000 0.0000 -76888.6689 0.0000 -76888.6689 -76888.6689 0.0000 -4239.3574 -4217.9805 329585.6008 -4239.3574 -4217.9805 LINE MINIMIZER BRACKET: DX 0.000468213 9.36426e-05 DU -0.461291 0.00428224 DUDX -1950.87 -60.1197 318.577 PRESSURE: 3166 -4395.72 -60.6907 -57.5029 -60.6907 -4430.2 28.8012 -57.5029 28.8012 -3889.12 GPRESSURE: 3166 -4375.12 -58.9997 -55.9037 -59.8522 -4408.5 29.6591 -53.094 29.0959 -3870.68 ENERGY: 3166 2608.2233 3610.8377 5546.2656 9.6125 -91084.1754 2420.5553 0.0000 0.0000 0.0000 -76888.6809 0.0000 -76888.6809 -76888.6809 0.0000 -4238.3462 -4218.0992 329585.6008 -4238.3462 -4218.0992 LINE MINIMIZER BRACKET: DX 2.65933e-05 6.70493e-05 DU -0.0077715 0.0120537 DUDX -60.1197 47.392 318.577 PRESSURE: 3167 -4395.67 -60.6842 -57.5037 -60.6842 -4430.15 28.8118 -57.5037 28.8118 -3889.09 GPRESSURE: 3167 -4375.11 -58.9995 -55.9069 -59.846 -4408.49 29.6616 -53.0979 29.101 -3870.7 ENERGY: 3167 2608.2038 3610.8332 5546.2661 9.6121 -91084.1435 2420.5500 0.0000 0.0000 0.0000 -76888.6783 0.0000 -76888.6783 -76888.6783 0.0000 -4238.3032 -4218.1008 329585.6008 -4238.3032 -4218.1008 LINE MINIMIZER BRACKET: DX 2.65933e-06 6.70493e-05 DU -0.00264771 0.0120537 DUDX 36.6407 47.392 318.577 PRESSURE: 3168 -4395.72 -60.6907 -57.5029 -60.6907 -4430.2 28.8012 -57.5029 28.8012 -3889.12 GPRESSURE: 3168 -4375.12 -58.9997 -55.9037 -59.8522 -4408.5 29.6591 -53.094 29.0959 -3870.68 ENERGY: 3168 2608.2233 3610.8377 5546.2656 9.6125 -91084.1754 2420.5553 0.0000 0.0000 0.0000 -76888.6809 0.0000 -76888.6809 -76888.6809 0.0000 -4238.3462 -4218.0992 329585.6008 -4238.3462 -4218.0992 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4835.1 TO 4.8351 PRESSURE: 3169 -4244.31 -53.2756 -60.5995 -53.2756 -4297.79 32.0077 -60.5995 32.0077 -3836.61 GPRESSURE: 3169 -4363.11 -63.9635 -79.0155 -54.0156 -4426.7 23.4181 -73.2144 23.5368 -3939.62 ENERGY: 3169 2595.2147 3604.9817 5546.4340 9.4974 -91022.8668 2419.9126 0.0000 0.0000 0.0000 -76846.8264 0.0000 -76846.8264 -76846.8264 0.0000 -4126.2350 -4243.1425 329585.6008 -4126.2350 -4243.1425 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 41.8545 DUDX -4835.1 -4835.1 25292.5 PRESSURE: 3170 -4370.19 -59.573 -57.8786 -59.573 -4407.9 29.2398 -57.8786 29.2398 -3879.13 GPRESSURE: 3170 -4372.46 -59.8299 -59.4133 -58.9355 -4410.84 28.5736 -56.1277 28.1125 -3880.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2599.3952 3608.5530 5546.2313 9.5136 -91074.3417 2420.3633 0.0000 0.0000 0.0000 -76890.2852 0.0000 -76890.2852 -76890.2852 0.0000 -4219.0730 -4221.3260 329585.6008 -4219.0730 -4221.3260 LINE MINIMIZER BRACKET: DX 0.000657807 0.00343819 DU -1.60434 43.4588 DUDX -4835.1 -3.52331 25292.5 LINE MINIMIZER REDUCING GRADIENT FROM 3261.98 TO 3.26198 PRESSURE: 3171 -4360.59 -57.8793 -57.7435 -57.8793 -4394.85 27.149 -57.7435 27.149 -3862.5 GPRESSURE: 3171 -4373.85 -59.6525 -60 -58.1188 -4409.91 25.5703 -56.9254 24.9255 -3875.91 ENERGY: 3171 2595.6228 3607.0071 5546.1851 9.4231 -91069.8129 2419.7694 0.0000 0.0000 0.0000 -76891.8055 0.0000 -76891.8055 -76891.8055 0.0000 -4205.9803 -4219.8916 329585.6008 -4205.9803 -4219.8916 PRESSURE: 3172 -4351.16 -56.1868 -57.6145 -56.1868 -4382.02 25.0392 -57.6145 25.0392 -3845.98 GPRESSURE: 3172 -4375.26 -59.4855 -60.5984 -57.3147 -4409.07 22.5503 -57.7337 21.7231 -3871.15 ENERGY: 3172 2592.4085 3605.6712 5546.1512 9.3564 -91065.2698 2419.2013 0.0000 0.0000 0.0000 -76892.4812 0.0000 -76892.4812 -76892.4812 0.0000 -4193.0538 -4218.4942 329585.6008 -4193.0538 -4218.4942 PRESSURE: 3173 -4332.85 -52.7531 -57.3542 -52.7531 -4356.79 20.8299 -57.3542 20.8299 -3813.55 GPRESSURE: 3173 -4378.25 -59.1245 -61.8112 -55.6801 -4407.42 16.5159 -59.3676 15.3295 -3861.86 ENERGY: 3173 2587.6539 3603.6290 5546.1204 9.2942 -91056.1670 2418.1424 0.0000 0.0000 0.0000 -76891.3271 0.0000 -76891.3271 -76891.3271 0.0000 -4167.7297 -4215.8425 329585.6008 -4167.7297 -4215.8425 LINE MINIMIZER BRACKET: DX 0.00058891 0.00117782 DU -0.675751 1.15412 DUDX -1852.89 -444.482 2370.33 PRESSURE: 3174 -4348.24 -55.6634 -57.5844 -55.6634 -4378.02 24.381 -57.5844 24.381 -3840.87 GPRESSURE: 3174 -4375.69 -59.4397 -60.7966 -57.0701 -4408.78 21.6082 -57.9972 20.7229 -3869.69 ENERGY: 3174 2591.5197 3605.2973 5546.1432 9.3405 -91063.8389 2419.0293 0.0000 0.0000 0.0000 -76892.5090 0.0000 -76892.5090 -76892.5090 0.0000 -4189.0419 -4218.0535 329585.6008 -4189.0419 -4218.0535 LINE MINIMIZER BRACKET: DX 0.000183774 0.000994046 DU -0.0277871 1.18191 DUDX -444.482 -5.10117 2370.33 PRESSURE: 3175 -4346.67 -55.3702 -57.5621 -55.3702 -4375.87 24.0295 -57.5621 24.0295 -3838.1 GPRESSURE: 3175 -4375.94 -59.4044 -60.8981 -56.9279 -4408.63 21.1029 -58.1342 20.1868 -3868.88 ENERGY: 3175 2591.0616 3605.1035 5546.1393 9.3328 -91063.0646 2418.9373 0.0000 0.0000 0.0000 -76892.4900 0.0000 -76892.4900 -76892.4900 0.0000 -4186.8788 -4217.8171 329585.6008 -4186.8788 -4217.8171 LINE MINIMIZER BRACKET: DX 0.000183774 9.94046e-05 DU -0.0277871 0.0189787 DUDX -444.482 -5.10117 232.536 PRESSURE: 3176 -4348.08 -55.6345 -57.5824 -55.6345 -4377.8 24.3443 -57.5824 24.3443 -3840.6 GPRESSURE: 3176 -4375.72 -59.4367 -60.807 -57.0564 -4408.77 21.5562 -58.0108 20.6677 -3869.61 ENERGY: 3176 2591.4732 3605.2776 5546.1428 9.3397 -91063.7621 2419.0201 0.0000 0.0000 0.0000 -76892.5088 0.0000 -76892.5088 -76892.5088 0.0000 -4188.8262 -4218.0307 329585.6008 -4188.8262 -4218.0307 LINE MINIMIZER BRACKET: DX 0.000183774 9.94046e-06 DU -0.0277871 0.000173049 DUDX -444.482 -5.10117 18.6644 PRESSURE: 3177 -4348.22 -55.6605 -57.5833 -55.6605 -4377.99 24.3771 -57.5833 24.3771 -3840.84 GPRESSURE: 3177 -4375.7 -59.4397 -60.797 -57.0689 -4408.78 21.6026 -57.9978 20.717 -3869.68 ENERGY: 3177 2591.5145 3605.2950 5546.1431 9.3404 -91063.8308 2419.0282 0.0000 0.0000 0.0000 -76892.5096 0.0000 -76892.5096 -76892.5096 0.0000 -4189.0181 -4218.0516 329585.6008 -4189.0181 -4218.0516 LINE MINIMIZER BRACKET: DX 1.12636e-06 8.81411e-06 DU -0.000574475 0.000747525 DUDX -5.10117 -2.40806 18.6644 LINE MINIMIZER REDUCING GRADIENT FROM 4877.6 TO 4.8776 PRESSURE: 3178 -4358.38 -56.6468 -58.2339 -56.6468 -4388.02 24.6733 -58.2339 24.6733 -3855.16 GPRESSURE: 3178 -4376.86 -60.8731 -60.5891 -58.8647 -4409.6 22.52 -58.3277 21.2484 -3874.46 ENERGY: 3178 2594.3077 3605.8067 5546.1070 9.3178 -91068.5624 2418.8219 0.0000 0.0000 0.0000 -76894.2014 0.0000 -76894.2014 -76894.2014 0.0000 -4200.5190 -4220.3081 329585.6008 -4200.5190 -4220.3081 PRESSURE: 3179 -4368.72 -57.6847 -58.8731 -57.6847 -4398.29 24.963 -58.8731 24.963 -3869.73 GPRESSURE: 3179 -4378.06 -62.3609 -60.3712 -60.7187 -4410.5 23.4335 -58.6493 21.7746 -3879.35 ENERGY: 3179 2597.4160 3606.4546 5546.0759 9.3016 -91073.3499 2418.6547 0.0000 0.0000 0.0000 -76895.4470 0.0000 -76895.4470 -76895.4470 0.0000 -4212.2481 -4222.6340 329585.6008 -4212.2481 -4222.6340 PRESSURE: 3180 -4389.79 -59.7268 -60.163 -59.7268 -4419.19 25.5287 -60.163 25.5287 -3899.28 GPRESSURE: 3180 -4380.34 -65.3149 -59.953 -64.4017 -4412.18 25.2578 -59.3059 22.8217 -3889.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2604.5783 3608.1587 5546.0294 9.2889 -91082.8349 2418.4377 0.0000 0.0000 0.0000 -76896.3420 0.0000 -76896.3420 -76896.3420 0.0000 -4236.0882 -4227.1925 329585.6008 -4236.0882 -4227.1925 PRESSURE: 3181 -4434 -63.782 -62.6658 -63.782 -4462.97 26.7348 -62.6658 26.7348 -3960.33 GPRESSURE: 3181 -4385.04 -71.2282 -59.0583 -71.7821 -4415.67 29.0189 -60.5796 25.018 -3908.52 ENERGY: 3181 2622.6895 3613.2017 5545.9985 9.3412 -91101.8427 2418.4694 0.0000 0.0000 0.0000 -76892.1424 0.0000 -76892.1424 -76892.1424 0.0000 -4285.7672 -4236.4102 329585.6008 -4285.7672 -4236.4102 LINE MINIMIZER BRACKET: DX 0.000803399 0.0016068 DU -0.894921 4.19953 DUDX -2377.96 122.288 5125.07 PRESSURE: 3182 -4387.67 -59.5315 -60.0315 -59.5315 -4417.08 25.494 -60.0315 25.494 -3896.31 GPRESSURE: 3182 -4380.12 -65.0272 -59.9929 -64.0409 -4412.03 25.0963 -59.2378 22.7388 -3888.09 ENERGY: 3182 2603.8053 3607.9638 5546.0331 9.2890 -91081.8954 2418.4524 0.0000 0.0000 0.0000 -76896.3518 0.0000 -76896.3518 -76896.3518 0.0000 -4233.6855 -4226.7465 329585.6008 -4233.6855 -4226.7465 LINE MINIMIZER BRACKET: DX 0.000723059 8.03399e-05 DU -0.904799 0.00987848 DUDX -2377.96 -127.735 122.288 PRESSURE: 3183 -4388.2 -59.5814 -60.0681 -59.5814 -4417.62 25.5067 -60.0681 25.5067 -3897.07 GPRESSURE: 3183 -4380.17 -65.1005 -59.9856 -64.1328 -4412.07 25.1412 -59.2582 22.7637 -3888.34 ENERGY: 3183 2604.0010 3608.0130 5546.0322 9.2889 -91082.1337 2418.4485 0.0000 0.0000 0.0000 -76896.3501 0.0000 -76896.3501 -76896.3501 0.0000 -4234.2957 -4226.8591 329585.6008 -4234.2957 -4226.8591 LINE MINIMIZER BRACKET: DX 0.000723059 2.04677e-05 DU -0.904799 0.00168365 DUDX -2377.96 -127.735 -64.0341 PRESSURE: 3184 -4387.67 -59.5315 -60.0315 -59.5315 -4417.08 25.494 -60.0315 25.494 -3896.31 GPRESSURE: 3184 -4380.12 -65.0272 -59.9929 -64.0409 -4412.03 25.0963 -59.2378 22.7388 -3888.09 ENERGY: 3184 2603.8053 3607.9638 5546.0331 9.2890 -91081.8954 2418.4524 0.0000 0.0000 0.0000 -76896.3518 0.0000 -76896.3518 -76896.3518 0.0000 -4233.6855 -4226.7465 329585.6008 -4233.6855 -4226.7465 LINE MINIMIZER REDUCING GRADIENT FROM 7296.96 TO 7.29696 PRESSURE: 3185 -4410.73 -54.3747 -61.4279 -54.3747 -4441.26 23.1577 -61.4279 23.1577 -3919.22 GPRESSURE: 3185 -4383.94 -59.7907 -62.2336 -59.4473 -4415.34 24.5405 -62.5548 21.1551 -3891.89 ENERGY: 3185 2609.5310 3609.2236 5546.0095 9.3057 -91092.2042 2418.3054 0.0000 0.0000 0.0000 -76899.8290 0.0000 -76899.8290 -76899.8290 0.0000 -4257.0693 -4230.3917 329585.6008 -4257.0693 -4230.3917 PRESSURE: 3186 -4434.87 -49.2197 -62.8308 -49.2197 -4466.46 20.8312 -62.8308 20.8312 -3943.13 GPRESSURE: 3186 -4387.8 -54.5599 -64.5058 -54.8745 -4418.62 23.9888 -65.8925 19.5817 -3895.68 ENERGY: 3186 2617.3731 3611.0016 5546.0158 9.3547 -91102.5167 2418.4188 0.0000 0.0000 0.0000 -76900.3527 0.0000 -76900.3527 -76900.3527 0.0000 -4281.4870 -4234.0322 329585.6008 -4281.4870 -4234.0322 PRESSURE: 3187 -4486.4 -38.9854 -65.5629 -38.9854 -4519.85 16.0359 -65.5629 16.0359 -3993.95 GPRESSURE: 3187 -4395.64 -44.1966 -69.0228 -45.8443 -4425.01 22.7314 -72.5473 16.2987 -3903.2 ENERGY: 3187 2639.4162 3616.1110 5546.1166 9.5510 -91123.1245 2419.4199 0.0000 0.0000 0.0000 -76892.5098 0.0000 -76892.5098 -76892.5098 0.0000 -4333.3991 -4241.2827 329585.6008 -4333.3991 -4241.2827 LINE MINIMIZER BRACKET: DX 0.000678513 0.00135703 DU -0.523661 7.84287 DUDX -2947.58 1401.96 10105.6 PRESSURE: 3188 -4427 -50.8781 -62.3639 -50.8781 -4458.19 21.5663 -62.3639 21.5663 -3935.33 GPRESSURE: 3188 -4386.57 -56.2404 -63.7543 -56.3452 -4417.54 24.1499 -64.8009 20.0755 -3894.48 ENERGY: 3188 2614.6129 3610.3717 5546.0105 9.3353 -91099.1977 2418.3539 0.0000 0.0000 0.0000 -76900.5134 0.0000 -76900.5134 -76900.5134 0.0000 -4273.5078 -4232.8659 329585.6008 -4273.5078 -4232.8659 LINE MINIMIZER BRACKET: DX 0.000459708 0.000218805 DU -0.684348 0.160686 DUDX -2947.58 -0.68645 1401.96 LINE MINIMIZER REDUCING GRADIENT FROM 7810.29 TO 7.81029 PRESSURE: 3189 -4410.34 -54.0923 -59.8743 -54.0923 -4440.26 20.1601 -59.8743 20.1601 -3905.14 GPRESSURE: 3189 -4387.93 -57.7125 -63.0146 -58.7487 -4417.59 22.7634 -64.627 18.5182 -3884.54 ENERGY: 3189 2608.5773 3608.4217 5546.0143 9.3804 -91093.8061 2417.4055 0.0000 0.0000 0.0000 -76904.0069 0.0000 -76904.0069 -76904.0069 0.0000 -4251.9109 -4230.0225 329585.6008 -4251.9109 -4230.0225 PRESSURE: 3190 -4394.81 -57.3349 -57.2806 -57.3349 -4423.37 18.7952 -57.2806 18.7952 -3876.31 GPRESSURE: 3190 -4389.23 -59.2085 -62.1933 -61.195 -4417.49 21.4043 -64.3773 17.0006 -3874.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2604.6498 3607.0627 5546.0511 9.4706 -91088.4341 2416.7446 0.0000 0.0000 0.0000 -76904.4553 0.0000 -76904.4553 -76904.4553 0.0000 -4231.4959 -4227.1639 329585.6008 -4231.4959 -4227.1639 PRESSURE: 3191 -4367.21 -63.783 -52.1069 -63.783 -4393.17 16.1669 -52.1069 16.1669 -3822.35 GPRESSURE: 3191 -4391.71 -62.1655 -60.6477 -66.0744 -4417.24 18.7481 -63.977 14.05 -3855.37 ENERGY: 3191 2603.1196 3606.1195 5546.2193 9.7828 -91077.7664 2416.2746 0.0000 0.0000 0.0000 -76896.2507 0.0000 -76896.2507 -76896.2507 0.0000 -4194.2425 -4221.4411 329585.6008 -4194.2425 -4221.4411 LINE MINIMIZER BRACKET: DX 0.000648548 0.0012971 DU -0.448419 8.20461 DUDX -3088.1 1626.83 11042.6 PRESSURE: 3192 -4400.17 -56.1722 -58.1906 -56.1722 -4429.17 19.2727 -58.1906 19.2727 -3886.29 GPRESSURE: 3192 -4388.82 -58.6582 -62.4779 -60.3128 -4417.53 21.8804 -64.4635 17.5326 -3878.2 ENERGY: 3192 2605.7878 3607.4722 5546.0345 9.4339 -91090.3311 2416.9439 0.0000 0.0000 0.0000 -76904.6587 0.0000 -76904.6587 -76904.6587 0.0000 -4238.5411 -4228.1860 329585.6008 -4238.5411 -4228.1860 LINE MINIMIZER BRACKET: DX 0.000420989 0.000227559 DU -0.651872 0.203453 DUDX -3088.1 -26.7896 1626.83 PRESSURE: 3193 -4399.62 -56.2918 -58.0926 -56.2918 -4428.58 19.2267 -58.0926 19.2267 -3885.28 GPRESSURE: 3193 -4388.86 -58.7168 -62.4423 -60.4047 -4417.53 21.8341 -64.448 17.4808 -3877.85 ENERGY: 3193 2605.6624 3607.4280 5546.0360 9.4373 -91090.1377 2416.9224 0.0000 0.0000 0.0000 -76904.6516 0.0000 -76904.6516 -76904.6516 0.0000 -4237.8258 -4228.0793 329585.6008 -4237.8258 -4228.0793 LINE MINIMIZER BRACKET: DX 0.000420989 2.27559e-05 DU -0.651872 0.00713086 DUDX -3088.1 -26.7896 138.625 PRESSURE: 3194 -4400.11 -56.1855 -58.1804 -56.1855 -4429.11 19.2678 -58.1804 19.2678 -3886.19 GPRESSURE: 3194 -4388.82 -58.6654 -62.4739 -60.3234 -4417.53 21.8754 -64.4615 17.5271 -3878.17 ENERGY: 3194 2605.7752 3607.4677 5546.0347 9.4342 -91090.3105 2416.9417 0.0000 0.0000 0.0000 -76904.6569 0.0000 -76904.6569 -76904.6569 0.0000 -4238.4679 -4228.1739 329585.6008 -4238.4679 -4228.1739 LINE MINIMIZER BRACKET: DX 0.000420989 2.27559e-06 DU -0.651872 0.00184048 DUDX -3088.1 -26.7896 -10.2495 PRESSURE: 3195 -4400.17 -56.1722 -58.1906 -56.1722 -4429.17 19.2727 -58.1906 19.2727 -3886.29 GPRESSURE: 3195 -4388.82 -58.6583 -62.4779 -60.3128 -4417.53 21.8804 -64.4635 17.5326 -3878.2 ENERGY: 3195 2605.7878 3607.4722 5546.0345 9.4339 -91090.3311 2416.9439 0.0000 0.0000 0.0000 -76904.6588 0.0000 -76904.6588 -76904.6588 0.0000 -4238.5411 -4228.1860 329585.6008 -4238.5411 -4228.1860 LINE MINIMIZER REDUCING GRADIENT FROM 7408.22 TO 7.40822 PRESSURE: 3196 -4370.38 -56.511 -59.5997 -56.511 -4400.34 22.4215 -59.5997 22.4215 -3876.52 GPRESSURE: 3196 -4383.5 -57.8509 -63.2047 -58.719 -4412.61 24.386 -64.6198 20.496 -3884.59 ENERGY: 3196 2597.3943 3605.6405 5545.9678 9.5239 -91082.6997 2416.1777 0.0000 0.0000 0.0000 -76907.9956 0.0000 -76907.9956 -76907.9956 0.0000 -4215.7466 -4226.9023 329585.6008 -4215.7466 -4226.9023 PRESSURE: 3197 -4341.54 -56.7898 -61.0482 -56.7898 -4372.53 25.5718 -61.0482 25.5718 -3867.8 GPRESSURE: 3197 -4378.09 -56.9881 -63.9867 -57.0861 -4407.66 26.8886 -64.8321 23.4572 -3890.97 ENERGY: 3197 2590.9424 3604.4036 5545.9258 9.6625 -91075.0255 2415.6528 0.0000 0.0000 0.0000 -76908.4383 0.0000 -76908.4383 -76908.4383 0.0000 -4193.9569 -4225.5710 329585.6008 -4193.9569 -4225.5710 PRESSURE: 3198 -4286.98 -57.4719 -63.814 -57.4719 -4320.15 31.8513 -63.814 31.8513 -3853.69 GPRESSURE: 3198 -4367.19 -55.4102 -65.4718 -53.9545 -4397.83 31.8719 -65.1554 29.3606 -3903.92 ENERGY: 3198 2583.8608 3603.7143 5545.9168 10.0884 -91059.7220 2415.3185 0.0000 0.0000 0.0000 -76900.8233 0.0000 -76900.8233 -76900.8233 0.0000 -4153.6046 -4222.9796 329585.6008 -4153.6046 -4222.9796 LINE MINIMIZER BRACKET: DX 0.00063976 0.00127952 DU -0.442638 7.61502 DUDX -2957.01 1490.23 10377.5 PRESSURE: 3199 -4351.26 -56.686 -60.556 -56.686 -4381.93 24.4806 -60.556 24.4806 -3870.68 GPRESSURE: 3199 -4379.93 -57.2758 -63.7205 -57.6332 -4409.37 26.0203 -64.7624 22.4312 -3888.81 ENERGY: 3199 2592.9273 3604.7591 5545.9373 9.6097 -91077.6562 2415.8050 0.0000 0.0000 0.0000 -76908.6178 0.0000 -76908.6178 -76908.6178 0.0000 -4201.2905 -4226.0365 329585.6008 -4201.2905 -4226.0365 LINE MINIMIZER BRACKET: DX 0.000421304 0.000218456 DU -0.622119 0.179481 DUDX -2957.01 -28.027 1490.23 PRESSURE: 3200 -4350.29 -56.7004 -60.6057 -56.7004 -4380.98 24.5833 -60.6057 24.5833 -3870.38 GPRESSURE: 3200 -4379.74 -57.2514 -63.7473 -57.5826 -4409.2 26.1011 -64.7697 22.5282 -3889.03 TIMING: 3200 CPU: 32.293, 0.00971102/step Wall: 32.293, 0.00971104/step, 0.00215801 hours remaining, 3718.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 2592.7186 3604.7204 5545.9361 9.6147 -91077.3920 2415.7886 0.0000 0.0000 0.0000 -76908.6137 0.0000 -76908.6137 -76908.6137 0.0000 -4200.5503 -4225.9889 329585.6008 -4200.5503 -4225.9889 LINE MINIMIZER BRACKET: DX 0.000421304 2.18456e-05 DU -0.622119 0.00404415 DUDX -2957.01 -28.027 123.838 PRESSURE: 3201 -4351.17 -56.687 -60.5609 -56.687 -4381.84 24.4924 -60.5609 24.4924 -3870.65 GPRESSURE: 3201 -4379.91 -57.273 -63.7232 -57.6278 -4409.35 26.0298 -64.7633 22.4423 -3888.83 ENERGY: 3201 2592.9063 3604.7552 5545.9372 9.6102 -91077.6294 2415.8034 0.0000 0.0000 0.0000 -76908.6172 0.0000 -76908.6172 -76908.6172 0.0000 -4201.2160 -4226.0314 329585.6008 -4201.2160 -4226.0314 LINE MINIMIZER BRACKET: DX 0.000421304 2.18456e-06 DU -0.622119 0.000585799 DUDX -2957.01 -28.027 -12.8417 PRESSURE: 3202 -4351.26 -56.686 -60.556 -56.686 -4381.93 24.4806 -60.556 24.4806 -3870.68 GPRESSURE: 3202 -4379.93 -57.2758 -63.7205 -57.6332 -4409.37 26.0204 -64.7624 22.4312 -3888.81 ENERGY: 3202 2592.9273 3604.7591 5545.9373 9.6097 -91077.6561 2415.8050 0.0000 0.0000 0.0000 -76908.6178 0.0000 -76908.6178 -76908.6178 0.0000 -4201.2905 -4226.0365 329585.6008 -4201.2905 -4226.0365 LINE MINIMIZER REDUCING GRADIENT FROM 5429.59 TO 5.42959 PRESSURE: 3203 -4370.66 -57.6089 -60.8903 -57.6089 -4401.37 25.1126 -60.8903 25.1126 -3879.47 GPRESSURE: 3203 -4383.5 -57.4475 -62.9491 -57.4866 -4409.7 26.7373 -63.1947 23.8797 -3880.86 ENERGY: 3203 2598.8538 3606.3347 5545.9052 9.5844 -91087.5045 2415.6005 0.0000 0.0000 0.0000 -76911.2260 0.0000 -76911.2260 -76911.2260 0.0000 -4217.1701 -4224.6866 329585.6008 -4217.1701 -4224.6866 PRESSURE: 3204 -4390.9 -58.4707 -61.1753 -58.4707 -4421.5 25.7188 -61.1753 25.7188 -3888.99 GPRESSURE: 3204 -4387.22 -57.5651 -62.1391 -57.2824 -4410.01 27.4297 -61.5909 25.2934 -3872.96 ENERGY: 3204 2606.4039 3608.4100 5545.8960 9.5980 -91097.3357 2415.5422 0.0000 0.0000 0.0000 -76911.4855 0.0000 -76911.4855 -76911.4855 0.0000 -4233.7937 -4223.3957 329585.6008 -4233.7937 -4223.3957 PRESSURE: 3205 -4433.87 -60.2873 -61.7366 -60.2873 -4464.01 26.7327 -61.7366 26.7327 -3910.41 GPRESSURE: 3205 -4395.11 -57.8734 -60.5358 -56.9967 -4410.8 28.6059 -58.407 27.9099 -3857.58 ENERGY: 3205 2626.3749 3614.0594 5545.9474 9.7415 -91117.0799 2415.8605 0.0000 0.0000 0.0000 -76905.0963 0.0000 -76905.0963 -76905.0963 0.0000 -4269.4324 -4221.1602 329585.6008 -4269.4324 -4221.1602 LINE MINIMIZER BRACKET: DX 0.000698613 0.00139723 DU -0.259494 6.38919 DUDX -2092.79 1242.28 7909.32 PRESSURE: 3206 -4383.04 -58.1312 -61.0603 -58.1312 -4413.68 25.4856 -61.0603 25.4856 -3885.25 GPRESSURE: 3206 -4385.81 -57.5137 -62.4454 -57.3511 -4409.9 27.1637 -62.2017 24.7487 -3876.01 ENERGY: 3206 2603.3056 3607.5520 5545.8968 9.5882 -91093.5688 2415.5474 0.0000 0.0000 0.0000 -76911.6788 0.0000 -76911.6788 -76911.6788 0.0000 -4227.3250 -4223.9042 329585.6008 -4227.3250 -4223.9042 LINE MINIMIZER BRACKET: DX 0.000429709 0.000268904 DU -0.452801 0.193307 DUDX -2092.79 -41.2568 1242.28 PRESSURE: 3207 -4383.82 -58.1698 -61.0718 -58.1698 -4414.45 25.5059 -61.0718 25.5059 -3885.61 GPRESSURE: 3207 -4385.94 -57.5236 -62.4143 -57.3487 -4409.91 27.188 -62.1399 24.8008 -3875.69 ENERGY: 3207 2603.6046 3607.6345 5545.8965 9.5889 -91093.9404 2415.5459 0.0000 0.0000 0.0000 -76911.6698 0.0000 -76911.6698 -76911.6698 0.0000 -4227.9607 -4223.8463 329585.6008 -4227.9607 -4223.8463 LINE MINIMIZER BRACKET: DX 0.000429709 2.68904e-05 DU -0.452801 0.00894819 DUDX -2092.79 -41.2568 87.1053 PRESSURE: 3208 -4383.12 -58.1343 -61.0598 -58.1343 -4413.75 25.4882 -61.0598 25.4882 -3885.29 GPRESSURE: 3208 -4385.82 -57.5139 -62.4406 -57.3501 -4409.9 27.1666 -62.1938 24.7546 -3875.98 ENERGY: 3208 2603.3354 3607.5603 5545.8968 9.5883 -91093.6072 2415.5473 0.0000 0.0000 0.0000 -76911.6793 0.0000 -76911.6793 -76911.6793 0.0000 -4227.3899 -4223.8998 329585.6008 -4227.3899 -4223.8998 LINE MINIMIZER BRACKET: DX 2.68904e-06 2.42014e-05 DU -0.000510525 0.00945872 DUDX -41.2568 -28.41 87.1053 PRESSURE: 3209 -4383.19 -58.1373 -61.0608 -58.1373 -4413.83 25.4901 -61.0608 25.4901 -3885.32 GPRESSURE: 3209 -4385.83 -57.5143 -62.4378 -57.3494 -4409.9 27.1688 -62.1883 24.7593 -3875.95 ENERGY: 3209 2603.3623 3607.5677 5545.8967 9.5883 -91093.6415 2415.5471 0.0000 0.0000 0.0000 -76911.6794 0.0000 -76911.6794 -76911.6794 0.0000 -4227.4481 -4223.8956 329585.6008 -4227.4481 -4223.8956 LINE MINIMIZER BRACKET: DX 2.42014e-06 2.17812e-05 DU -8.89357e-05 0.00954765 DUDX -28.41 -16.8574 87.1053 PRESSURE: 3210 -4383.26 -58.1401 -61.0618 -58.1401 -4413.89 25.492 -61.0618 25.492 -3885.35 GPRESSURE: 3210 -4385.84 -57.5147 -62.4354 -57.3489 -4409.9 27.1709 -62.1834 24.7637 -3875.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2603.3864 3607.5743 5545.8967 9.5884 -91093.6719 2415.5470 0.0000 0.0000 0.0000 -76911.6791 0.0000 -76911.6791 -76911.6791 0.0000 -4227.4999 -4223.8913 329585.6008 -4227.4999 -4223.8913 LINE MINIMIZER BRACKET: DX 2.42014e-06 2.17812e-06 DU -8.89357e-05 0.000269808 DUDX -28.41 -16.8574 -6.45962 PRESSURE: 3211 -4383.19 -58.1373 -61.0608 -58.1373 -4413.83 25.4901 -61.0608 25.4901 -3885.32 GPRESSURE: 3211 -4385.83 -57.5143 -62.4378 -57.3494 -4409.9 27.1688 -62.1883 24.7593 -3875.95 ENERGY: 3211 2603.3623 3607.5677 5545.8967 9.5883 -91093.6414 2415.5471 0.0000 0.0000 0.0000 -76911.6794 0.0000 -76911.6794 -76911.6794 0.0000 -4227.4481 -4223.8956 329585.6008 -4227.4481 -4223.8956 LINE MINIMIZER REDUCING GRADIENT FROM 5387.52 TO 5.38752 PRESSURE: 3212 -4396.33 -62.1666 -63.6665 -62.1666 -4430.55 24.8454 -63.6665 24.8454 -3895.63 GPRESSURE: 3212 -4384.06 -60.9122 -65.3989 -61.0461 -4410.7 24.9925 -63.9668 23.8021 -3876.11 ENERGY: 3212 2608.2062 3608.6895 5545.9177 9.5104 -91102.0750 2415.6545 0.0000 0.0000 0.0000 -76914.0968 0.0000 -76914.0968 -76914.0968 0.0000 -4240.8364 -4223.6261 329585.6008 -4240.8364 -4223.6261 PRESSURE: 3213 -4410.27 -66.1504 -66.2833 -66.1504 -4447.94 24.1813 -66.2833 24.1813 -3906.65 GPRESSURE: 3213 -4382.47 -64.2619 -68.3814 -64.6969 -4411.54 22.7924 -65.7607 22.8257 -3876.38 ENERGY: 3213 2614.4374 3610.3070 5545.9661 9.4597 -91110.5393 2415.8852 0.0000 0.0000 0.0000 -76914.4839 0.0000 -76914.4839 -76914.4839 0.0000 -4254.9528 -4223.4629 329585.6008 -4254.9528 -4223.4629 PRESSURE: 3214 -4440.31 -74.1219 -71.5064 -74.1219 -4484.83 22.7565 -71.5064 22.7565 -3930.5 GPRESSURE: 3214 -4379.57 -70.9361 -74.3537 -72.0052 -4413.39 18.3061 -69.3623 20.7841 -3876.91 ENERGY: 3214 2631.0615 3615.0289 5546.1452 9.4397 -91127.4244 2416.7137 0.0000 0.0000 0.0000 -76909.0354 0.0000 -76909.0354 -76909.0354 0.0000 -4285.2130 -4223.2898 329585.6008 -4285.2130 -4223.2898 LINE MINIMIZER BRACKET: DX 0.000645311 0.00129062 DU -0.387158 5.44851 DUDX -2188.74 1008.19 7398.56 PRESSURE: 3215 -4405.83 -64.9295 -65.4578 -64.9295 -4442.41 24.3961 -65.4578 24.3961 -3903.15 GPRESSURE: 3215 -4382.97 -63.2399 -67.4393 -63.5816 -4411.26 23.4891 -65.1919 23.1386 -3876.31 ENERGY: 3215 2612.3349 3609.7466 5545.9480 9.4726 -91107.8933 2415.7996 0.0000 0.0000 0.0000 -76914.5915 0.0000 -76914.5915 -76914.5915 0.0000 -4250.4618 -4223.5146 329585.6008 -4250.4618 -4223.5146 LINE MINIMIZER BRACKET: DX 0.00044303 0.000202281 DU -0.494712 0.107554 DUDX -2188.74 6.26284 1008.19 PRESSURE: 3216 -4404.87 -64.6579 -65.2758 -64.6579 -4441.21 24.4383 -65.2758 24.4383 -3902.37 GPRESSURE: 3216 -4383.07 -63.0121 -67.2318 -63.3319 -4411.2 23.6369 -65.0669 23.2015 -3876.28 ENERGY: 3216 2611.8926 3609.6304 5545.9444 9.4758 -91107.3066 2415.7825 0.0000 0.0000 0.0000 -76914.5809 0.0000 -76914.5809 -76914.5809 0.0000 -4249.4789 -4223.5187 329585.6008 -4249.4789 -4223.5187 LINE MINIMIZER BRACKET: DX 4.4303e-05 0.000202281 DU -0.0106261 0.107554 DUDX -213.202 6.26284 1008.19 PRESSURE: 3217 -4405.73 -64.9019 -65.44 -64.9019 -4442.29 24.4006 -65.44 24.4006 -3903.07 GPRESSURE: 3217 -4382.98 -63.2167 -67.4189 -63.5563 -4411.26 23.5042 -65.1797 23.1453 -3876.31 ENERGY: 3217 2612.2904 3609.7349 5545.9476 9.4729 -91107.8353 2415.7979 0.0000 0.0000 0.0000 -76914.5916 0.0000 -76914.5916 -76914.5916 0.0000 -4250.3642 -4223.5158 329585.6008 -4250.3642 -4223.5158 LINE MINIMIZER BRACKET: DX 3.98727e-05 4.4303e-06 DU -0.0107464 0.000120262 DUDX -213.202 -15.6831 6.26284 PRESSURE: 3218 -4405.75 -64.9071 -65.4433 -64.9071 -4442.31 24.3998 -65.4433 24.3998 -3903.08 GPRESSURE: 3218 -4382.98 -63.2211 -67.4227 -63.5611 -4411.26 23.5014 -65.182 23.1441 -3876.31 ENERGY: 3218 2612.2985 3609.7370 5545.9477 9.4729 -91107.8458 2415.7982 0.0000 0.0000 0.0000 -76914.5915 0.0000 -76914.5915 -76914.5915 0.0000 -4250.3819 -4223.5155 329585.6008 -4250.3819 -4223.5155 LINE MINIMIZER BRACKET: DX 3.98727e-05 8.11152e-07 DU -0.0107464 0.000131626 DUDX -213.202 -15.6831 -11.6651 PRESSURE: 3219 -4405.73 -64.9019 -65.44 -64.9019 -4442.29 24.4006 -65.44 24.4006 -3903.07 GPRESSURE: 3219 -4382.98 -63.2167 -67.4189 -63.5563 -4411.26 23.5042 -65.1797 23.1453 -3876.31 ENERGY: 3219 2612.2904 3609.7349 5545.9476 9.4729 -91107.8353 2415.7979 0.0000 0.0000 0.0000 -76914.5916 0.0000 -76914.5916 -76914.5916 0.0000 -4250.3642 -4223.5158 329585.6008 -4250.3642 -4223.5158 LINE MINIMIZER REDUCING GRADIENT FROM 4158.4 TO 4.1584 PRESSURE: 3220 -4388.09 -66.4771 -62.4622 -66.4771 -4415.77 26.4162 -62.4622 26.4162 -3890.83 GPRESSURE: 3220 -4384.68 -65.7208 -64.7487 -66.367 -4406.74 23.3501 -61.2817 23.5101 -3884.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2604.5863 3608.3347 5545.8714 9.4472 -91100.4161 2415.5689 0.0000 0.0000 0.0000 -76916.6076 0.0000 -76916.6076 -76916.6076 0.0000 -4231.5633 -4225.2558 329585.6008 -4231.5633 -4225.2558 PRESSURE: 3221 -4371.01 -68.0717 -59.4516 -68.0717 -4389.78 28.365 -59.4516 28.365 -3879.12 GPRESSURE: 3221 -4386.46 -68.211 -62.0515 -69.1695 -4402.25 23.1083 -57.3603 23.7754 -3892.43 ENERGY: 3221 2598.0546 3607.3371 5545.8106 9.4433 -91092.9724 2415.4357 0.0000 0.0000 0.0000 -76916.8911 0.0000 -76916.8911 -76916.8911 0.0000 -4213.3018 -4227.0447 329585.6008 -4213.3018 -4227.0447 PRESSURE: 3222 -4338.67 -71.4831 -53.2751 -71.4831 -4339.65 32.4542 -53.2751 32.4542 -3857.36 GPRESSURE: 3222 -4390.36 -73.3253 -56.5246 -74.9115 -4393.64 22.7217 -49.3915 24.4208 -3908.81 ENERGY: 3222 2588.5094 3606.5487 5545.7354 9.5013 -91078.1516 2415.4555 0.0000 0.0000 0.0000 -76912.4013 0.0000 -76912.4013 -76912.4013 0.0000 -4178.5611 -4230.9355 329585.6008 -4178.5611 -4230.9355 LINE MINIMIZER BRACKET: DX 0.000690724 0.00138145 DU -0.283485 4.48986 DUDX -1677.68 802.706 5763.42 PRESSURE: 3223 -4376.58 -67.5396 -60.4621 -67.5396 -4398.33 27.7337 -60.4621 27.7337 -3882.95 GPRESSURE: 3223 -4385.85 -67.3862 -62.9568 -68.2416 -4403.74 23.2056 -58.6701 23.7045 -3889.76 ENERGY: 3223 2600.0858 3607.6226 5545.8290 9.4422 -91095.4403 2415.4692 0.0000 0.0000 0.0000 -76916.9916 0.0000 -76916.9916 -76916.9916 0.0000 -4219.2867 -4226.4492 329585.6008 -4219.2867 -4226.4492 LINE MINIMIZER BRACKET: DX 0.000462203 0.000228521 DU -0.383957 0.100471 DUDX -1677.68 -17.8862 802.706 PRESSURE: 3224 -4376.02 -67.5971 -60.3564 -67.5971 -4397.47 27.7958 -60.3564 27.7958 -3882.57 GPRESSURE: 3224 -4385.91 -67.4729 -62.8613 -68.3391 -4403.58 23.1954 -58.5336 23.7102 -3890.04 ENERGY: 3224 2599.8769 3607.5921 5545.8271 9.4422 -91095.1944 2415.4653 0.0000 0.0000 0.0000 -76916.9908 0.0000 -76916.9908 -76916.9908 0.0000 -4218.6864 -4226.5094 329585.6008 -4218.6864 -4226.5094 LINE MINIMIZER BRACKET: DX 0.000462203 2.28521e-05 DU -0.383957 0.000759744 DUDX -1677.68 -17.8862 64.1804 PRESSURE: 3225 -4376.48 -67.5503 -60.4468 -67.5503 -4398.18 27.744 -60.4468 27.744 -3882.88 GPRESSURE: 3225 -4385.86 -67.4023 -62.9435 -68.259 -4403.71 23.2031 -58.6496 23.705 -3889.81 ENERGY: 3225 2600.0492 3607.6172 5545.8287 9.4422 -91095.3965 2415.4685 0.0000 0.0000 0.0000 -76916.9908 0.0000 -76916.9908 -76916.9908 0.0000 -4219.1807 -4226.4589 329585.6008 -4219.1807 -4226.4589 LINE MINIMIZER BRACKET: DX 0.000462203 3.99685e-06 DU -0.383957 0.000812143 DUDX -1677.68 -17.8862 -3.54065 PRESSURE: 3226 -4376.58 -67.5396 -60.4621 -67.5396 -4398.33 27.7337 -60.4621 27.7337 -3882.95 GPRESSURE: 3226 -4385.85 -67.3862 -62.9568 -68.2416 -4403.74 23.2056 -58.6701 23.7045 -3889.76 ENERGY: 3226 2600.0858 3607.6226 5545.8290 9.4422 -91095.4403 2415.4692 0.0000 0.0000 0.0000 -76916.9916 0.0000 -76916.9916 -76916.9916 0.0000 -4219.2867 -4226.4493 329585.6008 -4219.2867 -4226.4493 LINE MINIMIZER REDUCING GRADIENT FROM 4683.14 TO 4.68314 PRESSURE: 3227 -4362.59 -64.9771 -65.2036 -64.9771 -4384.42 28.5733 -65.2036 28.5733 -3857.06 GPRESSURE: 3227 -4383.79 -65.3956 -67.9193 -66.2091 -4404.59 23.8248 -62.4211 24.4821 -3878.79 ENERGY: 3227 2594.9215 3606.0474 5545.7007 9.4502 -91090.0667 2414.9756 0.0000 0.0000 0.0000 -76918.9713 0.0000 -76918.9713 -76918.9713 0.0000 -4201.3585 -4222.3925 329585.6008 -4201.3585 -4222.3925 PRESSURE: 3228 -4349.24 -62.4858 -69.8888 -62.4858 -4371.22 29.5035 -69.8888 29.5035 -3831.78 GPRESSURE: 3228 -4381.83 -63.4621 -72.8258 -64.2345 -4405.61 24.521 -66.1208 25.3342 -3867.91 ENERGY: 3228 2590.9346 3604.8155 5545.5920 9.4914 -91084.7343 2414.5858 0.0000 0.0000 0.0000 -76919.3150 0.0000 -76919.3150 -76919.3150 0.0000 -4184.0809 -4218.4482 329585.6008 -4184.0809 -4218.4482 PRESSURE: 3229 -4324.4 -57.3894 -79.2214 -57.3894 -4346.34 31.4151 -79.2214 31.4151 -3783.12 GPRESSURE: 3229 -4378.16 -59.4358 -82.6059 -60.125 -4407.59 25.9344 -73.4883 27.05 -3846.4 ENERGY: 3229 2586.4923 3603.3794 5545.4322 9.6724 -91074.0310 2414.1167 0.0000 0.0000 0.0000 -76914.9380 0.0000 -76914.9380 -76914.9380 0.0000 -4151.2887 -4210.7200 329585.6008 -4151.2887 -4210.7200 LINE MINIMIZER BRACKET: DX 0.000606276 0.00121255 DU -0.343765 4.37699 DUDX -1905.72 869.077 6412.37 PRESSURE: 3230 -4353.23 -63.2364 -68.4759 -63.2364 -4375.17 29.2264 -68.4759 29.2264 -3839.36 GPRESSURE: 3230 -4382.42 -64.0454 -71.3455 -64.8295 -4405.32 24.3169 -65.0053 25.0827 -3871.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2592.0168 3605.1521 5545.6229 9.4754 -91086.3549 2414.6928 0.0000 0.0000 0.0000 -76919.3950 0.0000 -76919.3950 -76919.3950 0.0000 -4189.2536 -4219.6436 329585.6008 -4189.2536 -4219.6436 LINE MINIMIZER BRACKET: DX 0.000422826 0.00018345 DU -0.423719 0.0799544 DUDX -1905.72 29.7764 869.077 PRESSURE: 3231 -4354.15 -63.4051 -68.1464 -63.4051 -4376.06 29.1608 -68.1464 29.1608 -3841.12 GPRESSURE: 3231 -4382.56 -64.1754 -71.0015 -64.9629 -4405.22 24.2673 -64.7445 25.0222 -3871.95 ENERGY: 3231 2592.2815 3605.2341 5545.6302 9.4722 -91086.7219 2414.7188 0.0000 0.0000 0.0000 -76919.3851 0.0000 -76919.3851 -76919.3851 0.0000 -4190.4459 -4219.9121 329585.6008 -4190.4459 -4219.9121 LINE MINIMIZER BRACKET: DX 4.22826e-05 0.00018345 DU -0.00990326 0.0799544 DUDX -163.702 29.7764 869.077 PRESSURE: 3232 -4353.31 -63.2486 -68.4431 -63.2486 -4375.25 29.2227 -68.4431 29.2227 -3839.54 GPRESSURE: 3232 -4382.43 -64.0534 -71.3113 -64.8383 -4405.3 24.3145 -64.9793 25.0796 -3871.26 ENERGY: 3232 2592.0430 3605.1602 5545.6236 9.4751 -91086.3881 2414.6954 0.0000 0.0000 0.0000 -76919.3908 0.0000 -76919.3908 -76919.3908 0.0000 -4189.3686 -4219.6661 329585.6008 -4189.3686 -4219.6661 LINE MINIMIZER BRACKET: DX 4.22826e-06 0.00018345 DU -0.00416698 0.0799544 DUDX 10.4353 29.7764 869.077 PRESSURE: 3233 -4353.23 -63.2364 -68.4759 -63.2364 -4375.17 29.2264 -68.4759 29.2264 -3839.36 GPRESSURE: 3233 -4382.42 -64.0455 -71.3455 -64.8295 -4405.32 24.3169 -65.0053 25.0827 -3871.19 ENERGY: 3233 2592.0168 3605.1521 5545.6229 9.4754 -91086.3549 2414.6928 0.0000 0.0000 0.0000 -76919.3950 0.0000 -76919.3950 -76919.3950 0.0000 -4189.2536 -4219.6436 329585.6008 -4189.2536 -4219.6436 LINE MINIMIZER REDUCING GRADIENT FROM 4495.84 TO 4.49584 PRESSURE: 3234 -4376.73 -67.314 -64.317 -67.314 -4396.3 26.7517 -64.317 26.7517 -3862.54 GPRESSURE: 3234 -4386.9 -67.022 -67.7722 -67.0858 -4407.55 22.6717 -61.0697 23.7963 -3877.16 ENERGY: 3234 2597.3837 3606.1436 5545.5297 9.5081 -91094.9153 2414.9335 0.0000 0.0000 0.0000 -76921.4166 0.0000 -76921.4166 -76921.4166 0.0000 -4211.8551 -4223.8700 329585.6008 -4211.8551 -4223.8700 PRESSURE: 3235 -4400.86 -71.3501 -60.2051 -71.3501 -4417.89 24.2349 -60.2051 24.2349 -3886.22 GPRESSURE: 3235 -4391.44 -69.9379 -64.247 -69.2833 -4409.71 20.9733 -57.1817 22.4514 -3883.11 ENERGY: 3235 2603.7371 3607.4209 5545.4513 9.5600 -91103.4453 2415.2766 0.0000 0.0000 0.0000 -76921.9993 0.0000 -76921.9993 -76921.9993 0.0000 -4234.9905 -4228.0877 329585.6008 -4234.9905 -4228.0877 PRESSURE: 3236 -4450.76 -79.5852 -51.9618 -79.5852 -4462.81 19.2989 -51.9618 19.2989 -3935.3 GPRESSURE: 3236 -4400.52 -75.8771 -57.1531 -73.7966 -4414.14 17.6389 -49.3837 19.8243 -3895.08 ENERGY: 3236 2619.4066 3610.8334 5545.3379 9.7219 -91120.4958 2416.2693 0.0000 0.0000 0.0000 -76918.9268 0.0000 -76918.9268 -76918.9268 0.0000 -4282.9588 -4236.5785 329585.6008 -4282.9588 -4236.5785 LINE MINIMIZER BRACKET: DX 0.000595762 0.00119152 DU -0.582659 3.07252 DUDX -2130.7 235.013 4969.82 PRESSURE: 3237 -4398.42 -70.9393 -60.6095 -70.9393 -4415.71 24.4863 -60.6095 24.4863 -3883.83 GPRESSURE: 3237 -4390.99 -69.6394 -64.5936 -69.0563 -4409.49 21.1433 -57.5631 22.5854 -3882.51 ENERGY: 3237 2603.0574 3607.2803 5545.4585 9.5539 -91102.5918 2415.2377 0.0000 0.0000 0.0000 -76922.0039 0.0000 -76922.0039 -76922.0039 0.0000 -4232.6508 -4227.6636 329585.6008 -4232.6508 -4227.6636 LINE MINIMIZER BRACKET: DX 0.000536186 5.95762e-05 DU -0.587291 0.00463205 DUDX -2130.7 -1.5588 235.013 LINE MINIMIZER REDUCING GRADIENT FROM 4317.86 TO 4.31786 PRESSURE: 3238 -4415.67 -68.607 -61.1929 -68.607 -4432.52 22.9454 -61.1929 22.9454 -3903.94 GPRESSURE: 3238 -4392.24 -65.9558 -65.3075 -65.44 -4410.95 19.8812 -59.0212 22.4294 -3888.17 ENERGY: 3238 2607.3767 3608.1709 5545.3692 9.5280 -91109.8210 2415.5361 0.0000 0.0000 0.0000 -76923.8399 0.0000 -76923.8399 -76923.8399 0.0000 -4250.7089 -4230.4541 329585.6008 -4250.7089 -4230.4541 PRESSURE: 3239 -4433.54 -66.3331 -61.7265 -66.3331 -4449.97 21.4094 -61.7265 21.4094 -3924.57 GPRESSURE: 3239 -4393.58 -62.3062 -65.9688 -61.8594 -4412.53 18.6202 -60.4212 22.2687 -3893.84 ENERGY: 3239 2612.5994 3609.3642 5545.2929 9.5182 -91117.0959 2415.9300 0.0000 0.0000 0.0000 -76924.3912 0.0000 -76924.3912 -76924.3912 0.0000 -4269.3579 -4233.3202 329585.6008 -4269.3579 -4233.3202 PRESSURE: 3240 -4470.97 -61.8964 -62.8061 -61.8964 -4486.44 18.3342 -62.8061 18.3342 -3967.32 GPRESSURE: 3240 -4396.37 -55.0459 -67.2733 -54.7609 -4415.75 16.0653 -63.2219 21.9104 -3905.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2625.7591 3612.6590 5545.1795 9.5466 -91131.6247 2417.0037 0.0000 0.0000 0.0000 -76921.4769 0.0000 -76921.4769 -76921.4769 0.0000 -4308.2426 -4239.0922 329585.6008 -4308.2426 -4239.0922 LINE MINIMIZER BRACKET: DX 0.000583244 0.00116649 DU -0.551265 2.91434 DUDX -2041.86 235.526 4796.57 PRESSURE: 3241 -4431.71 -66.5539 -61.6819 -66.5539 -4448.19 21.5743 -61.6819 21.5743 -3922.46 GPRESSURE: 3241 -4393.43 -62.6649 -65.9118 -62.2129 -4412.36 18.7575 -60.2898 22.2957 -3893.26 ENERGY: 3241 2612.0364 3609.2313 5545.3000 9.5184 -91116.3574 2415.8863 0.0000 0.0000 0.0000 -76924.3850 0.0000 -76924.3850 -76924.3850 0.0000 -4267.4558 -4233.0186 329585.6008 -4267.4558 -4233.0186 LINE MINIMIZER BRACKET: DX 5.83244e-05 0.00116649 DU -0.00622585 2.91434 DUDX 7.6816 235.526 4796.57 PRESSURE: 3242 -4433.54 -66.3331 -61.7265 -66.3331 -4449.97 21.4094 -61.7265 21.4094 -3924.57 GPRESSURE: 3242 -4393.58 -62.3062 -65.9688 -61.8594 -4412.53 18.6202 -60.4212 22.2687 -3893.84 ENERGY: 3242 2612.5994 3609.3642 5545.2929 9.5182 -91117.0959 2415.9300 0.0000 0.0000 0.0000 -76924.3912 0.0000 -76924.3912 -76924.3912 0.0000 -4269.3579 -4233.3202 329585.6008 -4269.3579 -4233.3202 LINE MINIMIZER REDUCING GRADIENT FROM 3824.1 TO 3.8241 PRESSURE: 3243 -4418.02 -68.808 -62.2527 -68.808 -4434.57 23.1591 -62.2527 23.1591 -3901.54 GPRESSURE: 3243 -4393.84 -64.8685 -65.7886 -65.1524 -4414.69 20.9581 -60.9832 25.1559 -3887.31 ENERGY: 3243 2607.1209 3607.5478 5545.2773 9.4630 -91111.2173 2415.8391 0.0000 0.0000 0.0000 -76925.9693 0.0000 -76925.9693 -76925.9693 0.0000 -4251.3762 -4231.9481 329585.6008 -4251.3762 -4231.9481 PRESSURE: 3244 -4402.95 -71.2941 -62.8702 -71.2941 -4419.68 24.9511 -62.8702 24.9511 -3878.99 GPRESSURE: 3244 -4394.11 -67.4238 -65.705 -68.4485 -4416.9 23.3375 -61.6366 28.083 -3880.82 ENERGY: 3244 2602.5600 3606.0167 5545.2761 9.4307 -91105.3330 2415.8277 0.0000 0.0000 0.0000 -76926.2218 0.0000 -76926.2218 -76926.2218 0.0000 -4233.8731 -4230.6082 329585.6008 -4233.8731 -4230.6082 PRESSURE: 3245 -4374.07 -76.1767 -63.9712 -76.1767 -4391.29 28.4604 -63.9712 28.4604 -3835.42 GPRESSURE: 3245 -4394.53 -72.3999 -65.3903 -74.9158 -4421.39 28.0397 -62.8031 33.8595 -3868.03 ENERGY: 3245 2596.1901 3603.8106 5545.3170 9.4343 -91093.5108 2416.0433 0.0000 0.0000 0.0000 -76922.7155 0.0000 -76922.7155 -76922.7155 0.0000 -4200.2581 -4227.9818 329585.6008 -4200.2581 -4227.9818 LINE MINIMIZER BRACKET: DX 0.000578379 0.00115676 DU -0.25255 3.5063 DUDX -1555.59 711.781 5244.47 PRESSURE: 3246 -4407.55 -70.5122 -62.6806 -70.5122 -4424.26 24.3808 -62.6806 24.3808 -3885.94 GPRESSURE: 3246 -4394.01 -66.6231 -65.734 -67.4163 -4416.23 22.586 -61.4339 27.1622 -3882.84 ENERGY: 3246 2603.8753 3606.4607 5545.2749 9.4383 -91107.1621 2415.8227 0.0000 0.0000 0.0000 -76926.2902 0.0000 -76926.2902 -76926.2902 0.0000 -4239.2518 -4231.0263 329585.6008 -4239.2518 -4231.0263 LINE MINIMIZER BRACKET: DX 0.000399144 0.000179235 DU -0.320985 0.0684345 DUDX -1555.59 9.29036 711.781 PRESSURE: 3247 -4408.59 -70.337 -62.6423 -70.337 -4425.27 24.2624 -62.6423 24.2624 -3887.51 GPRESSURE: 3247 -4394 -66.4428 -65.7437 -67.1853 -4416.06 22.4274 -61.3929 26.965 -3883.3 ENERGY: 3247 2604.1802 3606.5633 5545.2748 9.4402 -91107.5694 2415.8226 0.0000 0.0000 0.0000 -76926.2882 0.0000 -76926.2882 -76926.2882 0.0000 -4240.4560 -4231.1201 329585.6008 -4240.4560 -4231.1201 LINE MINIMIZER BRACKET: DX 3.99144e-05 0.000179235 DU -0.0020353 0.0684345 DUDX -147.187 9.29036 711.781 PRESSURE: 3248 -4407.65 -70.4948 -62.6748 -70.4948 -4424.36 24.3696 -62.6748 24.3696 -3886.1 GPRESSURE: 3248 -4394.01 -66.6048 -65.733 -67.3935 -4416.21 22.5706 -61.428 27.143 -3882.89 ENERGY: 3248 2603.9056 3606.4709 5545.2749 9.4385 -91107.2006 2415.8227 0.0000 0.0000 0.0000 -76926.2881 0.0000 -76926.2881 -76926.2881 0.0000 -4239.3696 -4231.0332 329585.6008 -4239.3696 -4231.0332 LINE MINIMIZER BRACKET: DX 3.99144e-06 0.000179235 DU -0.00212669 0.0684345 DUDX -6.35565 9.29036 711.781 PRESSURE: 3249 -4407.56 -70.5105 -62.6803 -70.5105 -4424.27 24.3796 -62.6803 24.3796 -3885.96 GPRESSURE: 3249 -4394.01 -66.6213 -65.7341 -67.4141 -4416.23 22.5843 -61.4335 27.1602 -3882.85 ENERGY: 3249 2603.8783 3606.4617 5545.2749 9.4383 -91107.1661 2415.8227 0.0000 0.0000 0.0000 -76926.2902 0.0000 -76926.2902 -76926.2902 0.0000 -4239.2638 -4231.0272 329585.6008 -4239.2638 -4231.0272 LINE MINIMIZER BRACKET: DX 3.99144e-07 0.000179235 DU -4.0313e-05 0.0684345 DUDX 7.72583 9.29036 711.781 PRESSURE: 3250 -4407.55 -70.5122 -62.6806 -70.5122 -4424.26 24.3808 -62.6806 24.3808 -3885.94 GPRESSURE: 3250 -4394.01 -66.623 -65.734 -67.4163 -4416.23 22.586 -61.4339 27.1622 -3882.84 TIMING: 3250 CPU: 32.7824, 0.00978806/step Wall: 32.7824, 0.00978806/step, 0.00203918 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250 2603.8753 3606.4607 5545.2749 9.4383 -91107.1620 2415.8227 0.0000 0.0000 0.0000 -76926.2902 0.0000 -76926.2902 -76926.2902 0.0000 -4239.2518 -4231.0263 329585.6008 -4239.2518 -4231.0263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER REDUCING GRADIENT FROM 3447 TO 3.447 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 -4387.55 -69.4994 -62.5589 -69.4994 -4400 21.3132 -62.5589 21.3132 -3871.69 GPRESSURE: 3251 -4392.69 -65.9607 -64.6714 -66.8356 -4410.86 20.2872 -60.8374 24.5683 -3884.96 ENERGY: 3251 2597.8786 3604.8604 5545.3101 9.4246 -91100.6432 2415.4577 0.0000 0.0000 0.0000 -76927.7118 0.0000 -76927.7118 -76927.7118 0.0000 -4219.7460 -4229.5006 329585.6008 -4219.7460 -4229.5006 PRESSURE: 3252 -4367.99 -68.4901 -62.4557 -68.4901 -4376.2 18.1861 -62.4557 18.1861 -3857.84 GPRESSURE: 3252 -4391.46 -65.2941 -63.6241 -66.2414 -4405.59 17.9285 -60.2592 21.9161 -3887.14 ENERGY: 3252 2592.7124 3603.5100 5545.3571 9.4325 -91094.1531 2415.1568 0.0000 0.0000 0.0000 -76927.9843 0.0000 -76927.9843 -76927.9843 0.0000 -4200.6762 -4228.0610 329585.6008 -4200.6762 -4228.0610 PRESSURE: 3253 -4330.17 -66.4609 -62.2375 -66.4609 -4329.82 12.0376 -62.2375 12.0376 -3831.45 GPRESSURE: 3253 -4389.22 -63.9081 -61.5146 -65.0161 -4395.21 13.3253 -59.0812 16.7126 -3891.81 ENERGY: 3253 2584.8695 3601.5589 5545.4860 9.5131 -91081.2301 2414.7474 0.0000 0.0000 0.0000 -76925.0552 0.0000 -76925.0552 -76925.0552 0.0000 -4163.8104 -4225.4117 329585.6008 -4163.8104 -4225.4117 LINE MINIMIZER BRACKET: DX 0.000596009 0.00119202 DU -0.272526 2.92908 DUDX -1479.92 486.063 4416.25 PRESSURE: 3254 -4372.97 -68.7475 -62.4768 -68.7475 -4382.27 18.9934 -62.4768 18.9934 -3861.4 GPRESSURE: 3254 -4391.75 -65.4651 -63.8881 -66.3944 -4406.92 18.5377 -60.4038 22.6008 -3886.6 ENERGY: 3254 2593.9640 3603.8340 5545.3438 9.4284 -91095.8234 2415.2282 0.0000 0.0000 0.0000 -76928.0249 0.0000 -76928.0249 -76928.0249 0.0000 -4205.5487 -4228.4261 329585.6008 -4205.5487 -4228.4261 LINE MINIMIZER BRACKET: DX 0.000442456 0.000153553 DU -0.313137 0.0406114 DUDX -1479.92 -20.3878 486.063 PRESSURE: 3255 -4372.47 -68.7248 -62.4748 -68.7248 -4381.65 18.9055 -62.4748 18.9055 -3861.03 GPRESSURE: 3255 -4391.72 -65.4512 -63.8618 -66.3821 -4406.78 18.4699 -60.3897 22.525 -3886.64 ENERGY: 3255 2593.8364 3603.8009 5545.3451 9.4288 -91095.6474 2415.2208 0.0000 0.0000 0.0000 -76928.0154 0.0000 -76928.0154 -76928.0154 0.0000 -4205.0497 -4228.3785 329585.6008 -4205.0497 -4228.3785 LINE MINIMIZER BRACKET: DX 0.000442456 1.53553e-05 DU -0.313137 0.00954753 DUDX -1479.92 -20.3878 30.2647 PRESSURE: 3256 -4372.92 -68.7449 -62.4764 -68.7449 -4382.21 18.9847 -62.4764 18.9847 -3861.37 GPRESSURE: 3256 -4391.75 -65.4633 -63.8853 -66.3927 -4406.91 18.5311 -60.4021 22.5936 -3886.61 ENERGY: 3256 2593.9512 3603.8307 5545.3440 9.4285 -91095.8072 2415.2274 0.0000 0.0000 0.0000 -76928.0254 0.0000 -76928.0254 -76928.0254 0.0000 -4205.5006 -4228.4230 329585.6008 -4205.5006 -4228.4230 LINE MINIMIZER BRACKET: DX 1.53553e-06 1.38198e-05 DU -0.000494681 0.0100422 DUDX -20.3878 -15.3217 30.2647 PRESSURE: 3257 -4372.88 -68.743 -62.477 -68.743 -4382.15 18.9773 -62.477 18.9773 -3861.34 GPRESSURE: 3257 -4391.75 -65.4623 -63.8836 -66.3917 -4406.9 18.5255 -60.4015 22.5872 -3886.62 ENERGY: 3257 2593.9397 3603.8277 5545.3441 9.4285 -91095.7928 2415.2268 0.0000 0.0000 0.0000 -76928.0260 0.0000 -76928.0260 -76928.0260 0.0000 -4205.4573 -4228.4204 329585.6008 -4205.4573 -4228.4204 LINE MINIMIZER BRACKET: DX 1.38198e-06 1.24378e-05 DU -0.000603477 0.0106457 DUDX -15.3217 -10.7626 30.2647 PRESSURE: 3258 -4372.84 -68.7398 -62.4776 -68.7398 -4382.1 18.9694 -62.4776 18.9694 -3861.31 GPRESSURE: 3258 -4391.74 -65.4598 -63.8822 -66.3894 -4406.88 18.5191 -60.4011 22.5803 -3886.62 ENERGY: 3258 2593.9294 3603.8250 5545.3442 9.4285 -91095.7783 2415.2262 0.0000 0.0000 0.0000 -76928.0250 0.0000 -76928.0250 -76928.0250 0.0000 -4205.4165 -4228.4162 329585.6008 -4205.4165 -4228.4162 LINE MINIMIZER BRACKET: DX 1.38198e-06 1.24378e-06 DU -0.000603477 0.00105257 DUDX -15.3217 -10.7626 -6.65915 PRESSURE: 3259 -4372.88 -68.743 -62.477 -68.743 -4382.15 18.9773 -62.477 18.9773 -3861.34 GPRESSURE: 3259 -4391.75 -65.4623 -63.8836 -66.3917 -4406.9 18.5255 -60.4015 22.5872 -3886.62 ENERGY: 3259 2593.9397 3603.8277 5545.3441 9.4285 -91095.7928 2415.2268 0.0000 0.0000 0.0000 -76928.0260 0.0000 -76928.0260 -76928.0260 0.0000 -4205.4573 -4228.4204 329585.6008 -4205.4573 -4228.4204 LDB: ============= START OF LOAD BALANCING ============== 54.5601 LDB: ============== END OF LOAD BALANCING =============== 54.5602 LDB: =============== DONE WITH MIGRATION ================ 54.5612 LINE MINIMIZER REDUCING GRADIENT FROM 3305.28 TO 3.30528 Info: useSync: 1 useProxySync: 0 PRESSURE: 3260 -4380.58 -69.6249 -64.0234 -69.6249 -4392.1 19.4164 -64.0234 19.4164 -3869.63 GPRESSURE: 3260 -4392.56 -65.8493 -64.7494 -66.2336 -4406.76 19.1336 -62.2593 22.7655 -3885.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2597.3611 3604.7875 5545.3512 9.4464 -91101.7774 2415.3278 0.0000 0.0000 0.0000 -76929.5033 0.0000 -76929.5033 -76929.5033 0.0000 -4214.1051 -4228.2913 329585.6008 -4214.1051 -4228.2913 PRESSURE: 3261 -4388.64 -70.4807 -65.5455 -70.4807 -4402.3 19.8688 -65.5455 19.8688 -3878.33 GPRESSURE: 3261 -4393.41 -66.2117 -65.5871 -66.0513 -4406.56 19.7574 -64.0908 22.9579 -3884.61 ENERGY: 3261 2601.3392 3605.9626 5545.3721 9.4800 -91107.7661 2415.4845 0.0000 0.0000 0.0000 -76930.1277 0.0000 -76930.1277 -76930.1277 0.0000 -4223.0899 -4228.1937 329585.6008 -4223.0899 -4228.1937 PRESSURE: 3262 -4405.71 -72.3101 -68.5535 -72.3101 -4423.89 20.6405 -68.5535 20.6405 -3896.5 GPRESSURE: 3262 -4395.17 -67.0345 -67.206 -65.7808 -4406.42 20.8884 -67.6971 23.2196 -3882.58 ENERGY: 3262 2610.9659 3608.9587 5545.4547 9.5940 -91119.7232 2415.9646 0.0000 0.0000 0.0000 -76928.7854 0.0000 -76928.7854 -76928.7854 0.0000 -4242.0326 -4228.0549 329585.6008 -4242.0326 -4228.0549 LINE MINIMIZER BRACKET: DX 0.000578237 0.00115647 DU -0.624396 1.34237 DUDX -1831.31 -357.639 2589.29 PRESSURE: 3263 -4390.6 -70.7099 -65.8879 -70.7099 -4404.75 19.9782 -65.8879 19.9782 -3880.41 GPRESSURE: 3263 -4393.64 -66.323 -65.7682 -66.0337 -4406.51 19.9078 -64.5072 23.007 -3884.37 ENERGY: 3263 2602.3572 3606.2707 5545.3790 9.4902 -91109.1748 2415.5295 0.0000 0.0000 0.0000 -76930.1482 0.0000 -76930.1482 -76930.1482 0.0000 -4225.2524 -4228.1728 329585.6008 -4225.2524 -4228.1728 LINE MINIMIZER BRACKET: DX 0.000136198 0.00102028 DU -0.0205168 1.36289 DUDX -357.639 -10.6005 2589.29 PRESSURE: 3264 -4392.05 -70.8794 -66.1604 -70.8794 -4406.63 20.0522 -66.1604 20.0522 -3881.95 GPRESSURE: 3264 -4393.78 -66.4037 -65.919 -66.0183 -4406.51 20.0111 -64.8338 23.0366 -3884.16 ENERGY: 3264 2603.1401 3606.5093 5545.3847 9.4984 -91110.2236 2415.5652 0.0000 0.0000 0.0000 -76930.1259 0.0000 -76930.1259 -76930.1259 0.0000 -4226.8767 -4228.1504 329585.6008 -4226.8767 -4228.1504 LINE MINIMIZER BRACKET: DX 0.000136198 0.000102028 DU -0.0205168 0.0223046 DUDX -357.639 -10.6005 249.371 PRESSURE: 3265 -4390.75 -70.7348 -65.9209 -70.7348 -4404.94 19.9869 -65.9209 19.9869 -3880.57 GPRESSURE: 3265 -4393.65 -66.3386 -65.7894 -66.0401 -4406.51 19.9195 -64.5453 23.0105 -3884.36 ENERGY: 3265 2602.4347 3606.2942 5545.3796 9.4910 -91109.2834 2415.5330 0.0000 0.0000 0.0000 -76930.1509 0.0000 -76930.1509 -76930.1509 0.0000 -4225.4187 -4228.1747 329585.6008 -4225.4187 -4228.1747 LINE MINIMIZER BRACKET: DX 1.02028e-05 9.1825e-05 DU -0.00267736 0.0249819 DUDX -10.6005 15.3927 249.371 PRESSURE: 3266 -4390.73 -70.7316 -65.9176 -70.7316 -4404.92 19.985 -65.9176 19.985 -3880.55 GPRESSURE: 3266 -4393.65 -66.3365 -65.7874 -66.039 -4406.52 19.9174 -64.5415 23.0092 -3884.36 ENERGY: 3266 2602.4270 3606.2919 5545.3795 9.4909 -91109.2740 2415.5326 0.0000 0.0000 0.0000 -76930.1521 0.0000 -76930.1521 -76930.1521 0.0000 -4225.4037 -4228.1761 329585.6008 -4225.4037 -4228.1761 LINE MINIMIZER BRACKET: DX 9.1825e-06 1.02028e-06 DU -0.00387998 0.00120262 DUDX -10.6005 12.7942 15.3927 PRESSURE: 3267 -4390.72 -70.7293 -65.9153 -70.7293 -4404.91 19.9841 -65.9153 19.9841 -3880.54 GPRESSURE: 3267 -4393.65 -66.3349 -65.7861 -66.0382 -4406.52 19.9164 -64.5388 23.0087 -3884.36 ENERGY: 3267 2602.4200 3606.2897 5545.3794 9.4908 -91109.2638 2415.5323 0.0000 0.0000 0.0000 -76930.1515 0.0000 -76930.1515 -76930.1515 0.0000 -4225.3883 -4228.1755 329585.6008 -4225.3883 -4228.1755 LINE MINIMIZER BRACKET: DX 9.1825e-07 1.02028e-06 DU -0.000607844 0.00120262 DUDX 10.4526 12.7942 15.3927 PRESSURE: 3268 -4390.73 -70.7316 -65.9176 -70.7316 -4404.92 19.985 -65.9176 19.985 -3880.55 GPRESSURE: 3268 -4393.65 -66.3365 -65.7874 -66.039 -4406.52 19.9174 -64.5415 23.0092 -3884.36 ENERGY: 3268 2602.4270 3606.2919 5545.3795 9.4909 -91109.2740 2415.5326 0.0000 0.0000 0.0000 -76930.1521 0.0000 -76930.1521 -76930.1521 0.0000 -4225.4037 -4228.1761 329585.6008 -4225.4037 -4228.1761 LINE MINIMIZER REDUCING GRADIENT FROM 3356.15 TO 3.35615 PRESSURE: 3269 -4401.13 -70.3239 -67.1449 -70.3239 -4419.64 21.524 -67.1449 21.524 -3892.44 GPRESSURE: 3269 -4394.1 -66.7565 -66.5357 -66.3038 -4407.82 20.5976 -66.0054 23.1667 -3882.79 ENERGY: 3269 2606.0425 3607.8690 5545.2931 9.5154 -91115.8038 2415.5482 0.0000 0.0000 0.0000 -76931.5356 0.0000 -76931.5356 -76931.5356 0.0000 -4237.7394 -4228.2380 329585.6008 -4237.7394 -4228.2380 PRESSURE: 3270 -4411.92 -70.0017 -68.3598 -70.0017 -4434.72 23.1377 -68.3598 23.1377 -3904.73 GPRESSURE: 3270 -4394.61 -67.2557 -67.2729 -66.6483 -4409.16 21.3592 -67.4583 23.3991 -3881.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2610.2266 3609.6475 5545.2150 9.5460 -91122.3749 2415.6157 0.0000 0.0000 0.0000 -76932.1241 0.0000 -76932.1241 -76932.1241 0.0000 -4250.4592 -4228.3672 329585.6008 -4250.4592 -4228.3672 PRESSURE: 3271 -4434.69 -69.244 -70.8039 -69.244 -4465.85 26.2591 -70.8039 26.2591 -3930.5 GPRESSURE: 3271 -4395.87 -68.1031 -68.7602 -67.2005 -4411.89 22.7895 -70.3746 23.758 -3878.64 ENERGY: 3271 2620.3037 3613.8079 5545.0841 9.6252 -91135.6091 2415.9061 0.0000 0.0000 0.0000 -76930.8821 0.0000 -76930.8821 -76930.8821 0.0000 -4277.0141 -4228.7989 329585.6008 -4277.0141 -4228.7989 LINE MINIMIZER BRACKET: DX 0.000549042 0.00109808 DU -0.588459 1.24202 DUDX -1833.46 -310.091 2739.87 PRESSURE: 3272 -4414.27 -69.9323 -68.6335 -69.9323 -4437.97 23.4542 -68.6335 23.4542 -3907.42 GPRESSURE: 3272 -4394.71 -67.3592 -67.4429 -66.7206 -4409.41 21.4938 -67.7839 23.4191 -3881.01 ENERGY: 3272 2611.2013 3610.0565 5545.1993 9.5534 -91123.7712 2415.6370 0.0000 0.0000 0.0000 -76932.1238 0.0000 -76932.1238 -76932.1238 0.0000 -4253.2194 -4228.3775 329585.6008 -4253.2194 -4228.3775 LINE MINIMIZER BRACKET: DX 0.000549042 0.000118135 DU -0.588459 0.000325648 DUDX -1833.46 -310.091 17.8331 LINE MINIMIZER REDUCING GRADIENT FROM 3168.81 TO 3.16881 PRESSURE: 3273 -4401.72 -68.5529 -68.03 -68.5529 -4422.18 22.5769 -68.03 22.5769 -3895.25 GPRESSURE: 3273 -4393.47 -67.5966 -67.1734 -67.0111 -4406.9 20.4223 -67.5003 21.873 -3881.33 ENERGY: 3273 2606.6566 3608.9861 5545.0891 9.5382 -91119.2445 2415.4526 0.0000 0.0000 0.0000 -76933.5219 0.0000 -76933.5219 -76933.5219 0.0000 -4239.7156 -4227.2346 329585.6008 -4239.7156 -4227.2346 PRESSURE: 3274 -4389.45 -67.1589 -67.4705 -67.1589 -4406.72 21.7325 -67.4705 21.7325 -3883.37 GPRESSURE: 3274 -4392.23 -67.8181 -66.9453 -67.2838 -4404.43 19.3892 -67.2539 20.3653 -3881.66 ENERGY: 3274 2602.6203 3608.0869 5544.9893 9.5403 -91114.7060 2415.3147 0.0000 0.0000 0.0000 -76934.1544 0.0000 -76934.1544 -76934.1544 0.0000 -4226.5133 -4226.1063 329585.6008 -4226.5133 -4226.1063 PRESSURE: 3275 -4365.81 -64.5327 -66.3534 -64.5327 -4376.58 19.9066 -66.3534 19.9066 -3860.56 GPRESSURE: 3275 -4389.79 -68.4213 -66.4832 -67.9913 -4399.36 17.214 -66.7538 17.2425 -3882.43 ENERGY: 3275 2596.0718 3606.8026 5544.8211 9.5966 -91105.5651 2415.1781 0.0000 0.0000 0.0000 -76933.0948 0.0000 -76933.0948 -76933.0948 0.0000 -4200.9800 -4223.8571 329585.6008 -4200.9800 -4223.8571 LINE MINIMIZER BRACKET: DX 0.000545341 0.00109068 DU -0.632491 1.05956 DUDX -1780.81 -393.618 2379.24 PRESSURE: 3276 -4385.98 -66.7599 -67.3143 -66.7599 -4402.32 21.4809 -67.3143 21.4809 -3880 GPRESSURE: 3276 -4391.89 -67.885 -66.8841 -67.366 -4403.72 19.0842 -67.1875 19.9247 -3881.76 ENERGY: 3276 2601.5509 3607.8594 5544.9625 9.5442 -91113.3978 2415.2836 0.0000 0.0000 0.0000 -76934.1972 0.0000 -76934.1972 -76934.1972 0.0000 -4222.7656 -4225.7869 329585.6008 -4222.7656 -4225.7869 LINE MINIMIZER BRACKET: DX 0.000157247 0.000933435 DU -0.0427718 1.10234 DUDX -393.618 6.22949 2379.24 PRESSURE: 3277 -4386.33 -66.7981 -67.3337 -66.7981 -4402.76 21.506 -67.3337 21.506 -3880.33 GPRESSURE: 3277 -4391.92 -67.8766 -66.894 -67.3557 -4403.78 19.1151 -67.1977 19.9682 -3881.75 ENERGY: 3277 2601.6559 3607.8815 5544.9651 9.5437 -91113.5276 2415.2865 0.0000 0.0000 0.0000 -76934.1947 0.0000 -76934.1947 -76934.1947 0.0000 -4223.1380 -4225.8177 329585.6008 -4223.1380 -4225.8177 LINE MINIMIZER BRACKET: DX 1.57247e-05 0.000933435 DU -0.00245916 1.10234 DUDX -33.7569 6.22949 2379.24 PRESSURE: 3278 -4386.01 -66.7641 -67.3172 -66.7641 -4402.37 21.4832 -67.3172 21.4832 -3880.03 GPRESSURE: 3278 -4391.89 -67.8847 -66.8859 -67.3653 -4403.72 19.0872 -67.1897 19.9288 -3881.76 ENERGY: 3278 2601.5614 3607.8616 5544.9628 9.5441 -91113.4118 2415.2839 0.0000 0.0000 0.0000 -76934.1981 0.0000 -76934.1981 -76934.1981 0.0000 -4222.8041 -4225.7913 329585.6008 -4222.8041 -4225.7913 LINE MINIMIZER BRACKET: DX 1.41522e-05 1.57247e-06 DU -0.00333992 0.000880752 DUDX -33.7569 2.22867 6.22949 LINE MINIMIZER REDUCING GRADIENT FROM 3432.22 TO 3.43222 PRESSURE: 3279 -4376.09 -67.3853 -66.1414 -67.3853 -4391.82 21.491 -66.1414 21.491 -3868.37 GPRESSURE: 3279 -4390.88 -68.4694 -66.82 -68.5506 -4404 19.6503 -67.1208 20.409 -3880.68 ENERGY: 3279 2597.9315 3606.8102 5544.8595 9.4928 -91109.8008 2415.1836 0.0000 0.0000 0.0000 -76935.5233 0.0000 -76935.5233 -76935.5233 0.0000 -4212.0943 -4225.1900 329585.6008 -4212.0943 -4225.1900 LDB: ============= START OF LOAD BALANCING ============== 54.7588 LDB: Largest compute 150 load 0.023040 is 13.8% of average load 0.167199 LDB: Average compute 0.005445 is 3.3% of average load 0.167199 LDB: TIME 54.761 LOAD: AVG 0.167199 MAX 0.180283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.04 MB LDB: TIME 54.7633 LOAD: AVG 0.167199 MAX 0.180283 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3724.04 MB LDB: TIME 54.7647 LOAD: AVG 0.167199 MAX 0.176495 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3724.04 MB LDB: ============== END OF LOAD BALANCING =============== 54.7669 LDB: =============== DONE WITH MIGRATION ================ 54.7701 Info: useSync: 1 useProxySync: 0 PRESSURE: 3280 -4366.55 -67.9455 -64.95 -67.9455 -4381.55 21.4411 -64.95 21.4411 -3857.09 GPRESSURE: 3280 -4389.96 -68.9935 -66.7358 -69.6801 -4404.27 20.1621 -67.025 20.8279 -3879.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2594.9013 3605.9564 5544.7668 9.4588 -91106.1890 2415.1279 0.0000 0.0000 0.0000 -76935.9777 0.0000 -76935.9777 -76935.9777 0.0000 -4201.7265 -4224.6406 329585.6008 -4201.7265 -4224.6406 PRESSURE: 3281 -4348.34 -69.1532 -62.5628 -69.1532 -4362.05 21.4072 -62.5628 21.4072 -3835.37 GPRESSURE: 3281 -4388.12 -70.1401 -66.5319 -72.0382 -4405.01 21.2704 -66.8056 21.7438 -3877.67 ENERGY: 3281 2590.6405 3604.8412 5544.6136 9.4428 -91098.8810 2415.1501 0.0000 0.0000 0.0000 -76934.1928 0.0000 -76934.1928 -76934.1928 0.0000 -4181.9225 -4223.5997 329585.6008 -4181.9225 -4223.5997 LINE MINIMIZER BRACKET: DX 0.000506941 0.00101388 DU -0.454375 1.78491 DUDX -1707.59 16.3263 3463.27 PRESSURE: 3282 -4367.49 -67.8872 -65.0634 -67.8872 -4382.57 21.4488 -65.0634 21.4488 -3858.19 GPRESSURE: 3282 -4390.06 -68.9395 -66.7375 -69.5657 -4404.26 20.1132 -67.03 20.7879 -3879.77 ENERGY: 3282 2595.1774 3606.0329 5544.7756 9.4614 -91106.5512 2415.1315 0.0000 0.0000 0.0000 -76935.9724 0.0000 -76935.9724 -76935.9724 0.0000 -4202.7490 -4224.6946 329585.6008 -4202.7490 -4224.6946 LINE MINIMIZER BRACKET: DX 5.06941e-05 0.00101388 DU -0.0053258 1.78491 DUDX -155.986 16.3263 3463.27 PRESSURE: 3283 -4366.64 -67.9374 -64.9636 -67.9374 -4381.65 21.4394 -64.9636 21.4394 -3857.19 GPRESSURE: 3283 -4389.97 -68.9862 -66.738 -69.6666 -4404.27 20.1548 -67.0284 20.8216 -3879.69 ENERGY: 3283 2594.9287 3605.9640 5544.7677 9.4590 -91106.2231 2415.1283 0.0000 0.0000 0.0000 -76935.9754 0.0000 -76935.9754 -76935.9754 0.0000 -4201.8261 -4224.6435 329585.6008 -4201.8261 -4224.6435 LINE MINIMIZER BRACKET: DX 5.06941e-06 0.00101388 DU -0.00231314 1.78491 DUDX -0.904604 16.3263 3463.27 LINE MINIMIZER REDUCING GRADIENT FROM 3258.38 TO 3.25838 PRESSURE: 3284 -4378.54 -68.2152 -66.0386 -68.2152 -4393.91 21.7061 -66.0386 21.7061 -3870.34 GPRESSURE: 3284 -4391.46 -68.7074 -67.4065 -70.0066 -4405 20.6374 -68.1361 20.9693 -3880.74 ENERGY: 3284 2597.9181 3606.7323 5544.6820 9.4050 -91111.5471 2415.5563 0.0000 0.0000 0.0000 -76937.2533 0.0000 -76937.2533 -76937.2533 0.0000 -4214.2648 -4225.7335 329585.6008 -4214.2648 -4225.7335 PRESSURE: 3285 -4390.71 -68.5087 -67.1331 -68.5087 -4406.49 21.9291 -67.1331 21.9291 -3883.73 GPRESSURE: 3285 -4392.94 -68.4493 -68.0961 -70.3677 -4405.77 21.079 -69.2642 21.0747 -3881.76 ENERGY: 3285 2601.4714 3607.6736 5544.6029 9.3602 -91116.8343 2416.0221 0.0000 0.0000 0.0000 -76937.7040 0.0000 -76937.7040 -76937.7040 0.0000 -4226.9756 -4226.8233 329585.6008 -4226.9756 -4226.8233 PRESSURE: 3286 -4416.08 -69.09 -69.2847 -69.09 -4432.42 22.5214 -69.2847 22.5214 -3911.5 GPRESSURE: 3286 -4396.09 -67.9221 -69.4407 -71.0856 -4407.3 22.119 -71.4885 21.4315 -3883.98 ENERGY: 3286 2610.2709 3610.0748 5544.4650 9.2981 -91127.4007 2417.0668 0.0000 0.0000 0.0000 -76936.2250 0.0000 -76936.2250 -76936.2250 0.0000 -4253.3326 -4229.1211 329585.6008 -4253.3326 -4229.1211 LINE MINIMIZER BRACKET: DX 0.000506774 0.00101355 DU -0.450661 1.479 DUDX -1693.86 -128.909 3001.89 PRESSURE: 3287 -4393.17 -68.568 -67.3658 -68.568 -4409 21.9786 -67.3658 21.9786 -3886.45 GPRESSURE: 3287 -4393.23 -68.3972 -68.2474 -70.4401 -4405.89 21.1733 -69.5049 21.1005 -3881.98 ENERGY: 3287 2602.2498 3607.8826 5544.5879 9.3523 -91117.8794 2416.1198 0.0000 0.0000 0.0000 -76937.6869 0.0000 -76937.6869 -76937.6869 0.0000 -4229.5410 -4227.0327 329585.6008 -4229.5410 -4227.0327 LINE MINIMIZER BRACKET: DX 0.000506774 0.000101355 DU -0.450661 0.0171326 DUDX -1693.86 -128.909 184.072 PRESSURE: 3288 -4391.25 -68.5104 -67.1844 -68.5104 -4407.04 21.9347 -67.1844 21.9347 -3884.31 GPRESSURE: 3288 -4393.01 -68.4266 -68.1298 -70.3718 -4405.81 21.0953 -69.3164 21.0756 -3881.81 ENERGY: 3288 2601.6379 3607.7182 5544.5997 9.3585 -91117.0651 2416.0431 0.0000 0.0000 0.0000 -76937.7076 0.0000 -76937.7076 -76937.7076 0.0000 -4227.5350 -4226.8742 329585.6008 -4227.5350 -4226.8742 LINE MINIMIZER BRACKET: DX 2.19261e-05 7.94286e-05 DU -0.0036507 0.0207833 DUDX -128.909 -61.2002 184.072 PRESSURE: 3289 -4391.44 -68.5179 -67.2019 -68.5179 -4407.24 21.936 -67.2019 21.936 -3884.53 GPRESSURE: 3289 -4393.03 -68.4253 -68.1414 -70.3799 -4405.81 21.0996 -69.3345 21.0752 -3881.82 ENERGY: 3289 2601.6985 3607.7345 5544.5985 9.3578 -91117.1455 2416.0508 0.0000 0.0000 0.0000 -76937.7055 0.0000 -76937.7055 -76937.7055 0.0000 -4227.7340 -4226.8888 329585.6008 -4227.7340 -4226.8888 LINE MINIMIZER BRACKET: DX 2.19261e-05 7.94286e-06 DU -0.0036507 0.00218399 DUDX -128.909 -61.2002 -36.6801 PRESSURE: 3290 -4391.25 -68.5104 -67.1844 -68.5104 -4407.04 21.9347 -67.1844 21.9347 -3884.31 GPRESSURE: 3290 -4393.01 -68.4266 -68.1298 -70.3718 -4405.81 21.0953 -69.3164 21.0756 -3881.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2601.6379 3607.7182 5544.5997 9.3585 -91117.0650 2416.0431 0.0000 0.0000 0.0000 -76937.7076 0.0000 -76937.7076 -76937.7076 0.0000 -4227.5350 -4226.8742 329585.6008 -4227.5350 -4226.8742 LINE MINIMIZER REDUCING GRADIENT FROM 3210.13 TO 3.21013 PRESSURE: 3291 -4404.81 -67.6615 -65.4505 -67.6615 -4422.2 20.9847 -65.4505 20.9847 -3895.09 GPRESSURE: 3291 -4394.71 -67.8069 -65.41 -69.632 -4408.71 20.3499 -66.7218 19.9639 -3881.02 ENERGY: 3291 2605.4136 3608.4057 5544.5589 9.3260 -91123.1232 2416.4605 0.0000 0.0000 0.0000 -76938.9585 0.0000 -76938.9585 -76938.9585 0.0000 -4240.6978 -4228.1452 329585.6008 -4240.6978 -4228.1452 PRESSURE: 3292 -4418.71 -66.812 -63.7561 -66.812 -4437.63 20.0755 -63.7561 20.0755 -3906.13 GPRESSURE: 3292 -4396.49 -67.1822 -62.729 -68.8896 -4411.65 19.6524 -64.1664 18.8909 -3880.27 ENERGY: 3292 2609.6325 3609.2523 5544.5275 9.3090 -91129.1926 2416.9103 0.0000 0.0000 0.0000 -76939.5611 0.0000 -76939.5611 -76939.5611 0.0000 -4254.1575 -4229.4690 329585.6008 -4254.1575 -4229.4690 PRESSURE: 3293 -4447.12 -65.2171 -60.3133 -65.2171 -4469.31 18.1872 -60.3133 18.1872 -3929.16 GPRESSURE: 3293 -4399.94 -66.0292 -57.3147 -67.5 -4417.62 18.1939 -58.9959 16.6852 -3878.94 ENERGY: 3293 2619.4006 3611.4232 5544.4931 9.3211 -91141.2790 2417.9069 0.0000 0.0000 0.0000 -76938.7341 0.0000 -76938.7341 -76938.7341 0.0000 -4281.8662 -4232.1685 329585.6008 -4281.8662 -4232.1685 LINE MINIMIZER BRACKET: DX 0.000497688 0.000995376 DU -0.602597 0.827041 DUDX -1883.63 -556.609 2099.42 PRESSURE: 3294 -4424.3 -66.4706 -63.0851 -66.4706 -4443.92 19.6841 -63.0851 19.6841 -3910.65 GPRESSURE: 3294 -4397.15 -66.9305 -61.663 -68.5917 -4412.86 19.3482 -63.1492 18.4346 -3879.98 ENERGY: 3294 2611.4495 3609.6367 5544.5176 9.3065 -91131.6169 2417.0998 0.0000 0.0000 0.0000 -76939.6069 0.0000 -76939.6069 -76939.6069 0.0000 -4259.6245 -4229.9981 329585.6008 -4259.6245 -4229.9981 LINE MINIMIZER BRACKET: DX 0.000199653 0.000795722 DU -0.0457659 0.872807 DUDX -556.609 -23.9915 2099.42 PRESSURE: 3295 -4426.55 -66.3375 -62.8061 -66.3375 -4446.41 19.5371 -62.8061 19.5371 -3912.46 GPRESSURE: 3295 -4397.43 -66.8339 -61.227 -68.4755 -4413.32 19.2363 -62.7332 18.2634 -3879.86 ENERGY: 3295 2612.1936 3609.7970 5544.5141 9.3062 -91132.5753 2417.1768 0.0000 0.0000 0.0000 -76939.5877 0.0000 -76939.5877 -76939.5877 0.0000 -4261.8068 -4230.2011 329585.6008 -4261.8068 -4230.2011 LINE MINIMIZER BRACKET: DX 0.000199653 7.95722e-05 DU -0.0457659 0.0191591 DUDX -556.609 -23.9915 188.28 PRESSURE: 3296 -4424.52 -66.4525 -63.0561 -66.4525 -4444.17 19.6666 -63.0561 19.6666 -3910.83 GPRESSURE: 3296 -4397.18 -66.9164 -61.6183 -68.5754 -4412.91 19.3344 -63.1064 18.4144 -3879.96 ENERGY: 3296 2611.5234 3609.6525 5544.5172 9.3064 -91131.7105 2417.1075 0.0000 0.0000 0.0000 -76939.6035 0.0000 -76939.6035 -76939.6035 0.0000 -4259.8397 -4230.0161 329585.6008 -4259.8397 -4230.0161 LINE MINIMIZER BRACKET: DX 0.000199653 7.95722e-06 DU -0.0457659 0.00334748 DUDX -556.609 -23.9915 -2.75744 PRESSURE: 3297 -4424.3 -66.4706 -63.0851 -66.4706 -4443.92 19.6841 -63.0851 19.6841 -3910.65 GPRESSURE: 3297 -4397.15 -66.9305 -61.663 -68.5917 -4412.86 19.3482 -63.1492 18.4346 -3879.98 ENERGY: 3297 2611.4495 3609.6367 5544.5176 9.3065 -91131.6169 2417.0998 0.0000 0.0000 0.0000 -76939.6069 0.0000 -76939.6069 -76939.6069 0.0000 -4259.6245 -4229.9981 329585.6008 -4259.6245 -4229.9981 LINE MINIMIZER REDUCING GRADIENT FROM 3148.6 TO 3.1486 PRESSURE: 3298 -4414.82 -65.7259 -63.7292 -65.7259 -4430.42 18.8337 -63.7292 18.8337 -3897.21 GPRESSURE: 3298 -4397.42 -66.4599 -62.9312 -67.8444 -4411.36 18.7968 -64.256 17.9795 -3877.23 ENERGY: 3298 2608.0995 3608.2844 5544.4883 9.3417 -91128.2166 2417.1769 0.0000 0.0000 0.0000 -76940.8258 0.0000 -76940.8258 -76940.8258 0.0000 -4247.4835 -4228.6685 329585.6008 -4247.4835 -4228.6685 PRESSURE: 3299 -4405.53 -64.9647 -64.327 -64.9647 -4417.18 18.0301 -64.327 18.0301 -3883.99 GPRESSURE: 3299 -4397.64 -65.9717 -64.1547 -67.0807 -4409.88 18.2905 -65.3171 17.569 -3874.47 ENERGY: 3299 2605.1567 3607.0735 5544.4668 9.3885 -91124.7820 2417.2838 0.0000 0.0000 0.0000 -76941.4127 0.0000 -76941.4127 -76941.4127 0.0000 -4235.5660 -4227.3299 329585.6008 -4235.5660 -4227.3299 PRESSURE: 3300 -4387.97 -63.4062 -65.6007 -63.4062 -4391.74 16.3024 -65.6007 16.3024 -3858.61 GPRESSURE: 3300 -4398.37 -64.9498 -66.6839 -65.5208 -4407.27 17.1642 -67.5218 16.6309 -3869.31 TIMING: 3300 CPU: 33.2892, 0.0101358/step Wall: 33.2892, 0.0101358/step, 0.00197085 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 2600.4917 3605.0760 5544.4468 9.5165 -91118.1251 2417.5867 0.0000 0.0000 0.0000 -76941.0074 0.0000 -76941.0074 -76941.0074 0.0000 -4212.7728 -4224.9858 329585.6008 -4212.7728 -4224.9858 LINE MINIMIZER BRACKET: DX 0.000484413 0.000968827 DU -0.586917 0.405297 DUDX -1914.57 -681.279 1783.48 PRESSURE: 3301 -4399.98 -64.4966 -64.6849 -64.4966 -4409.2 17.5029 -64.6849 17.5029 -3876.02 GPRESSURE: 3301 -4397.85 -65.6735 -64.9004 -66.6119 -4409.08 17.9473 -65.9637 17.2873 -3872.86 ENERGY: 3301 2603.5376 3606.3943 5544.4573 9.4232 -91122.7256 2417.3649 0.0000 0.0000 0.0000 -76941.5483 0.0000 -76941.5483 -76941.5483 0.0000 -4228.3989 -4226.5976 329585.6008 -4228.3989 -4226.5976 LINE MINIMIZER BRACKET: DX 0.000300123 0.000668704 DU -0.135525 0.540822 DUDX -681.279 82.5031 1783.48 PRESSURE: 3302 -4400.53 -64.5396 -64.6441 -64.5396 -4410 17.5606 -64.6441 17.5606 -3876.81 GPRESSURE: 3302 -4397.83 -65.6999 -64.8212 -66.6544 -4409.17 17.9863 -65.8945 17.3204 -3873.03 ENERGY: 3302 2603.6925 3606.4598 5544.4581 9.4196 -91122.9338 2417.3563 0.0000 0.0000 0.0000 -76941.5476 0.0000 -76941.5476 -76941.5476 0.0000 -4229.1142 -4226.6737 329585.6008 -4229.1142 -4226.6737 LINE MINIMIZER BRACKET: DX 3.00123e-05 0.000668704 DU -0.000635196 0.540822 DUDX 6.15007 82.5031 1783.48 PRESSURE: 3303 -4399.98 -64.4966 -64.6849 -64.4966 -4409.2 17.5029 -64.6849 17.5029 -3876.02 GPRESSURE: 3303 -4397.85 -65.6735 -64.9004 -66.6119 -4409.08 17.9473 -65.9637 17.2873 -3872.86 ENERGY: 3303 2603.5376 3606.3943 5544.4573 9.4232 -91122.7256 2417.3649 0.0000 0.0000 0.0000 -76941.5483 0.0000 -76941.5483 -76941.5483 0.0000 -4228.3989 -4226.5976 329585.6008 -4228.3989 -4226.5976 LINE MINIMIZER REDUCING GRADIENT FROM 3452.14 TO 3.45214 PRESSURE: 3304 -4386.95 -66.3965 -64.5822 -66.3965 -4399.21 18.6486 -64.5822 18.6486 -3870.23 GPRESSURE: 3304 -4395.37 -66.5666 -64.7895 -67.6106 -4409.71 18.4936 -65.5694 18.1897 -3875.61 ENERGY: 3304 2599.6955 3605.4217 5544.4174 9.5037 -91119.3769 2417.5196 0.0000 0.0000 0.0000 -76942.8191 0.0000 -76942.8191 -76942.8191 0.0000 -4218.7972 -4226.8961 329585.6008 -4218.7972 -4226.8961 PRESSURE: 3305 -4374.18 -68.3116 -64.4366 -68.3116 -4389.43 19.8325 -64.4366 19.8325 -3864.65 GPRESSURE: 3305 -4392.89 -67.4729 -64.6444 -68.6215 -4410.3 19.0714 -65.1359 19.1242 -3878.32 ENERGY: 3305 2596.2951 3604.6016 5544.3862 9.5976 -91115.9726 2417.7045 0.0000 0.0000 0.0000 -76943.3875 0.0000 -76943.3875 -76943.3875 0.0000 -4209.4186 -4227.1700 329585.6008 -4209.4186 -4227.1700 PRESSURE: 3306 -4349.37 -72.2333 -64.2539 -72.2333 -4370.74 22.1555 -64.2539 22.1555 -3854.52 GPRESSURE: 3306 -4387.92 -69.363 -64.4598 -70.723 -4411.63 20.1856 -64.3887 20.9481 -3884 ENERGY: 3306 2590.8194 3603.4195 5544.3497 9.8256 -91109.1757 2418.1648 0.0000 0.0000 0.0000 -76942.5967 0.0000 -76942.5967 -76942.5967 0.0000 -4191.5417 -4227.8520 329585.6008 -4191.5417 -4227.8520 LINE MINIMIZER BRACKET: DX 0.000444366 0.000888732 DU -0.568467 0.790859 DUDX -1999.5 -546.809 2358.32 PRESSURE: 3307 -4369.36 -69.0528 -64.4109 -69.0528 -4385.79 20.2866 -64.4109 20.2866 -3862.62 GPRESSURE: 3307 -4391.92 -67.8286 -64.6159 -69.0163 -4410.55 19.296 -65.0004 19.4854 -3879.38 ENERGY: 3307 2595.1170 3604.3296 5544.3766 9.6368 -91114.6755 2417.7828 0.0000 0.0000 0.0000 -76943.4327 0.0000 -76943.4327 -76943.4327 0.0000 -4205.9232 -4227.2841 329585.6008 -4205.9232 -4227.2841 LINE MINIMIZER BRACKET: DX 0.000169128 0.000719604 DU -0.0451428 0.836001 DUDX -546.809 6.12337 2358.32 PRESSURE: 3308 -4369.84 -68.9837 -64.4144 -68.9837 -4386.14 20.2366 -64.4144 20.2366 -3862.83 GPRESSURE: 3308 -4392.02 -67.7979 -64.6198 -68.9819 -4410.51 19.2688 -65.0156 19.4446 -3879.28 ENERGY: 3308 2595.2319 3604.3558 5544.3775 9.6328 -91114.8018 2417.7748 0.0000 0.0000 0.0000 -76943.4290 0.0000 -76943.4290 -76943.4290 0.0000 -4206.2669 -4227.2684 329585.6008 -4206.2669 -4227.2684 LINE MINIMIZER BRACKET: DX 1.69128e-05 0.000719604 DU -0.00368808 0.836001 DUDX -49.1513 6.12337 2358.32 PRESSURE: 3309 -4369.4 -69.0451 -64.4121 -69.0451 -4385.83 20.2856 -64.4121 20.2856 -3862.64 GPRESSURE: 3309 -4391.93 -67.8247 -64.617 -69.0122 -4410.55 19.2971 -65.0029 19.485 -3879.37 ENERGY: 3309 2595.1285 3604.3322 5544.3767 9.6364 -91114.6890 2417.7820 0.0000 0.0000 0.0000 -76943.4332 0.0000 -76943.4332 -76943.4332 0.0000 -4205.9585 -4227.2833 329585.6008 -4205.9585 -4227.2833 LINE MINIMIZER BRACKET: DX 1.52215e-05 1.69128e-06 DU -0.00421571 0.000527628 DUDX -49.1513 0.60273 6.12337 LINE MINIMIZER REDUCING GRADIENT FROM 3774.77 TO 3.77477 PRESSURE: 3310 -4377.62 -69.9761 -64.459 -69.9761 -4392.87 19.8794 -64.459 19.8794 -3863.48 GPRESSURE: 3310 -4393.83 -67.411 -63.973 -68.8027 -4409.53 17.9914 -63.5807 18.7907 -3873.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2597.2079 3604.9281 5544.3366 9.6458 -91118.9372 2418.1048 0.0000 0.0000 0.0000 -76944.7140 0.0000 -76944.7140 -76944.7140 0.0000 -4211.3220 -4225.7174 329585.6008 -4211.3220 -4225.7174 PRESSURE: 3311 -4386.16 -70.8677 -64.4764 -70.8677 -4400.27 19.5044 -64.4764 19.5044 -3864.65 GPRESSURE: 3311 -4395.79 -66.9526 -63.304 -68.5557 -4408.61 16.7163 -62.1402 18.1256 -3868.29 ENERGY: 3311 2599.7207 3605.6685 5544.3045 9.6679 -91123.2231 2418.4594 0.0000 0.0000 0.0000 -76945.4021 0.0000 -76945.4021 -76945.4021 0.0000 -4217.0289 -4224.2269 329585.6008 -4217.0289 -4224.2269 PRESSURE: 3312 -4404.13 -72.7259 -64.5118 -72.7259 -4415.81 18.7768 -64.5118 18.7768 -3867.83 GPRESSURE: 3312 -4399.78 -66.0943 -61.9956 -68.1134 -4406.72 14.1939 -59.2674 16.8094 -3857.27 ENERGY: 3312 2606.0464 3607.5833 5544.2646 9.7501 -91131.7240 2419.2635 0.0000 0.0000 0.0000 -76944.8161 0.0000 -76944.8161 -76944.8161 0.0000 -4229.2581 -4221.2569 329585.6008 -4229.2581 -4221.2569 LINE MINIMIZER BRACKET: DX 0.00042394 0.00084788 DU -0.688085 0.58596 DUDX -2290.6 -806.494 2163.24 PRESSURE: 3313 -4390.91 -71.3306 -64.4823 -71.3306 -4404.34 19.2892 -64.4823 19.2892 -3865.41 GPRESSURE: 3313 -4396.87 -66.686 -62.9454 -68.4013 -4408.09 16.0196 -61.3609 17.7516 -3865.33 ENERGY: 3313 2601.2534 3606.1272 5544.2906 9.6850 -91125.5248 2418.6635 0.0000 0.0000 0.0000 -76945.5051 0.0000 -76945.5051 -76945.5051 0.0000 -4220.2188 -4223.4294 329585.6008 -4220.2188 -4223.4294 LINE MINIMIZER BRACKET: DX 0.000228305 0.000619575 DU -0.103037 0.688997 DUDX -806.494 -6.80238 2163.24 PRESSURE: 3314 -4392.22 -71.4653 -64.4827 -71.4653 -4405.47 19.2193 -64.4827 19.2193 -3865.62 GPRESSURE: 3314 -4397.18 -66.6227 -62.847 -68.3687 -4407.95 15.8183 -61.1478 17.6381 -3864.52 ENERGY: 3314 2601.6910 3606.2589 5544.2872 9.6903 -91126.1514 2418.7204 0.0000 0.0000 0.0000 -76945.5035 0.0000 -76945.5035 -76945.5035 0.0000 -4221.1018 -4223.2169 329585.6008 -4221.1018 -4223.2169 LINE MINIMIZER BRACKET: DX 0.000228305 6.19575e-05 DU -0.103037 0.0016118 DUDX -806.494 -6.80238 210.165 PRESSURE: 3315 -4391.03 -71.3469 -64.4817 -71.3469 -4404.46 19.2812 -64.4817 19.2812 -3865.43 GPRESSURE: 3315 -4396.9 -66.6821 -62.9348 -68.4005 -4408.08 15.9975 -61.3384 17.7398 -3865.24 ENERGY: 3315 2601.2983 3606.1407 5544.2903 9.6856 -91125.5860 2418.6693 0.0000 0.0000 0.0000 -76945.5019 0.0000 -76945.5019 -76945.5019 0.0000 -4220.3058 -4223.4034 329585.6008 -4220.3058 -4223.4034 LINE MINIMIZER BRACKET: DX 0.000228305 6.42137e-06 DU -0.103037 0.00324688 DUDX -806.494 -6.80238 15.6835 PRESSURE: 3316 -4390.92 -71.3326 -64.4816 -71.3326 -4404.35 19.2885 -64.4816 19.2885 -3865.41 GPRESSURE: 3316 -4396.87 -66.686 -62.9438 -68.4017 -4408.09 16.0172 -61.358 17.7506 -3865.32 ENERGY: 3316 2601.2579 3606.1285 5544.2906 9.6851 -91125.5305 2418.6641 0.0000 0.0000 0.0000 -76945.5044 0.0000 -76945.5044 -76945.5044 0.0000 -4220.2271 -4223.4265 329585.6008 -4220.2271 -4223.4265 LINE MINIMIZER BRACKET: DX 0.000228305 6.42137e-07 DU -0.103037 0.000713315 DUDX -806.494 -6.80238 -4.55144 PRESSURE: 3317 -4390.91 -71.3306 -64.4823 -71.3306 -4404.34 19.2892 -64.4823 19.2892 -3865.41 GPRESSURE: 3317 -4396.87 -66.686 -62.9454 -68.4013 -4408.09 16.0196 -61.3609 17.7516 -3865.33 ENERGY: 3317 2601.2534 3606.1272 5544.2906 9.6850 -91125.5248 2418.6635 0.0000 0.0000 0.0000 -76945.5051 0.0000 -76945.5051 -76945.5051 0.0000 -4220.2188 -4223.4294 329585.6008 -4220.2188 -4223.4294 LINE MINIMIZER REDUCING GRADIENT FROM 2846.51 TO 2.84651 PRESSURE: 3318 -4400.62 -71.2321 -65.0775 -71.2321 -4413.23 20.5107 -65.0775 20.5107 -3876.38 GPRESSURE: 3318 -4395.71 -67.3894 -63.5181 -68.9255 -4407.17 17.3768 -61.6223 19.0769 -3867.31 ENERGY: 3318 2604.6052 3606.9543 5544.2410 9.6063 -91130.9797 2418.9244 0.0000 0.0000 0.0000 -76946.6485 0.0000 -76946.6485 -76946.6485 0.0000 -4230.0753 -4223.3964 329585.6008 -4230.0753 -4223.3964 PRESSURE: 3319 -4410.58 -71.1104 -65.6987 -71.1104 -4422.44 21.7319 -65.6987 21.7319 -3887.5 GPRESSURE: 3319 -4394.61 -68.0713 -64.1226 -69.4208 -4406.38 18.7324 -61.9144 20.4042 -3869.24 ENERGY: 3319 2608.2254 3607.8802 5544.1986 9.5376 -91136.4562 2419.2078 0.0000 0.0000 0.0000 -76947.4066 0.0000 -76947.4066 -76947.4066 0.0000 -4240.1729 -4223.4088 329585.6008 -4240.1729 -4223.4088 PRESSURE: 3320 -4431.12 -70.8651 -66.8494 -70.8651 -4441.33 24.2408 -66.8494 24.2408 -3910.48 GPRESSURE: 3320 -4392.4 -69.4148 -65.2531 -70.4091 -4404.68 21.5107 -62.4282 23.1119 -3873.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2616.2719 3610.0283 5544.1356 9.4307 -91147.3767 2419.8419 0.0000 0.0000 0.0000 -76947.6683 0.0000 -76947.6683 -76947.6683 0.0000 -4260.9782 -4223.4476 329585.6008 -4260.9782 -4223.4476 PRESSURE: 3321 -4474.58 -70.4332 -68.9734 -70.4332 -4481.67 28.9739 -68.9734 28.9739 -3959.15 GPRESSURE: 3321 -4387.98 -72.1277 -67.3924 -72.4191 -4401.46 26.7942 -63.3288 28.235 -3881.63 ENERGY: 3321 2635.5964 3615.5096 5544.0967 9.3393 -91169.1774 2421.3791 0.0000 0.0000 0.0000 -76943.2563 0.0000 -76943.2563 -76943.2563 0.0000 -4305.1361 -4223.6890 329585.6008 -4305.1361 -4223.6890 LINE MINIMIZER BRACKET: DX 0.000953101 0.0019062 DU -0.261712 4.41201 DUDX -1138.03 572.641 4003.98 PRESSURE: 3322 -4424.08 -70.9403 -66.4345 -70.9403 -4434.86 23.3912 -66.4345 23.3912 -3902.61 GPRESSURE: 3322 -4393.14 -68.9536 -64.8396 -70.068 -4405.26 20.571 -62.2279 22.1958 -3871.89 ENERGY: 3322 2613.4323 3609.2582 5544.1536 9.4623 -91143.6859 2419.6176 0.0000 0.0000 0.0000 -76947.7619 0.0000 -76947.7619 -76947.7619 0.0000 -4253.8501 -4223.4261 329585.6008 -4253.8501 -4223.4261 LINE MINIMIZER BRACKET: DX 0.000631002 0.000322099 DU -0.355314 0.0936022 DUDX -1138.03 -5.86149 572.641 PRESSURE: 3323 -4424.79 -70.9324 -66.4733 -70.9324 -4435.5 23.4873 -66.4733 23.4873 -3903.39 GPRESSURE: 3323 -4393.07 -68.9991 -64.8785 -70.1018 -4405.19 20.6757 -62.2449 22.2984 -3872.02 ENERGY: 3323 2613.7107 3609.3332 5544.1517 9.4589 -91144.0544 2419.6395 0.0000 0.0000 0.0000 -76947.7604 0.0000 -76947.7604 -76947.7604 0.0000 -4254.5579 -4223.4279 329585.6008 -4254.5579 -4223.4279 LINE MINIMIZER BRACKET: DX 0.000631002 3.22099e-05 DU -0.355314 0.00149456 DUDX -1138.03 -5.86149 51.9774 PRESSURE: 3324 -4424.15 -70.9401 -66.4385 -70.9401 -4434.92 23.3989 -66.4385 23.3989 -3902.69 GPRESSURE: 3324 -4393.13 -68.9587 -64.8434 -70.072 -4405.25 20.5798 -62.2299 22.2041 -3871.9 ENERGY: 3324 2613.4601 3609.2656 5544.1534 9.4620 -91143.7231 2419.6198 0.0000 0.0000 0.0000 -76947.7622 0.0000 -76947.7622 -76947.7622 0.0000 -4253.9212 -4223.4266 329585.6008 -4253.9212 -4223.4266 LINE MINIMIZER BRACKET: DX 3.22099e-06 2.89889e-05 DU -0.000282446 0.001777 DUDX -5.86149 -0.0774277 51.9774 LINE MINIMIZER REDUCING GRADIENT FROM 3371.73 TO 3.37173 PRESSURE: 3325 -4401.28 -69.4496 -65.3679 -69.4496 -4413.81 23.8171 -65.3679 23.8171 -3879.96 GPRESSURE: 3325 -4392.34 -67.0502 -64.8553 -69.0855 -4406.43 21.1707 -62.5857 22.5816 -3869.04 ENERGY: 3325 2605.7098 3607.7641 5544.0268 9.3791 -91136.1996 2419.6595 0.0000 0.0000 0.0000 -76949.6603 0.0000 -76949.6603 -76949.6603 0.0000 -4231.6835 -4222.6031 329585.6008 -4231.6835 -4222.6031 PRESSURE: 3326 -4379.38 -67.9278 -64.2084 -67.9278 -4393.54 24.1666 -64.2084 24.1666 -3858.26 GPRESSURE: 3326 -4391.61 -65.1026 -64.7857 -68.0584 -4407.58 21.6917 -62.8699 22.8812 -3866.31 ENERGY: 3326 2599.2317 3606.7586 5543.9208 9.3281 -91128.6249 2419.7854 0.0000 0.0000 0.0000 -76949.6003 0.0000 -76949.6003 -76949.6003 0.0000 -4210.3922 -4221.8318 329585.6008 -4210.3922 -4221.8318 LINE MINIMIZER BRACKET: DX 0.000844871 0.000844871 DU -1.89817 0.0600951 DUDX -3371.73 -1112.71 1146.22 PRESSURE: 3327 -4390.87 -68.7083 -64.8039 -68.7083 -4404.16 24.003 -64.8039 24.003 -3869.63 GPRESSURE: 3327 -4392 -66.1094 -64.8035 -68.5772 -4406.95 21.4355 -62.6989 22.7456 -3867.75 ENERGY: 3327 2602.5069 3607.2298 5543.9744 9.3512 -91132.6424 2419.7079 0.0000 0.0000 0.0000 -76949.8722 0.0000 -76949.8722 -76949.8722 0.0000 -4221.5551 -4222.2313 329585.6008 -4221.5551 -4222.2313 LINE MINIMIZER BRACKET: DX 0.000397054 0.000447817 DU -0.211865 0.27196 DUDX -1112.71 -51.2563 1146.22 PRESSURE: 3328 -4389.72 -68.6308 -64.7505 -68.6308 -4403.08 24.0152 -64.7505 24.0152 -3868.45 GPRESSURE: 3328 -4391.96 -66.0094 -64.8074 -68.5253 -4407.01 21.4565 -62.7212 22.7561 -3867.57 ENERGY: 3328 2602.1633 3607.1764 5543.9688 9.3485 -91132.2327 2419.7146 0.0000 0.0000 0.0000 -76949.8612 0.0000 -76949.8612 -76949.8612 0.0000 -4220.4168 -4222.1800 329585.6008 -4220.4168 -4222.1800 LINE MINIMIZER BRACKET: DX 0.000397054 4.47817e-05 DU -0.211865 0.0110171 DUDX -1112.71 -51.2563 68.4688 PRESSURE: 3329 -4390.75 -68.6997 -64.7948 -68.6997 -4404.05 24.0035 -64.7948 24.0035 -3869.51 GPRESSURE: 3329 -4391.99 -66.0985 -64.7999 -68.5711 -4406.96 21.4368 -62.6971 22.746 -3867.73 ENERGY: 3329 2602.4724 3607.2244 5543.9738 9.3509 -91132.5999 2419.7086 0.0000 0.0000 0.0000 -76949.8698 0.0000 -76949.8698 -76949.8698 0.0000 -4221.4393 -4222.2243 329585.6008 -4221.4393 -4222.2243 LINE MINIMIZER BRACKET: DX 0.000397054 4.47817e-06 DU -0.211865 0.00239507 DUDX -1112.71 -51.2563 -39.277 PRESSURE: 3330 -4390.87 -68.7083 -64.8039 -68.7083 -4404.16 24.003 -64.8039 24.003 -3869.63 GPRESSURE: 3330 -4392 -66.1094 -64.8034 -68.5772 -4406.95 21.4355 -62.6989 22.7456 -3867.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2602.5069 3607.2298 5543.9744 9.3512 -91132.6424 2419.7079 0.0000 0.0000 0.0000 -76949.8722 0.0000 -76949.8722 -76949.8722 0.0000 -4221.5551 -4222.2313 329585.6008 -4221.5551 -4222.2313 LINE MINIMIZER REDUCING GRADIENT FROM 3485.51 TO 3.48551 PRESSURE: 3331 -4379.99 -69.3809 -62.6909 -69.3809 -4391.75 22.7095 -62.6909 22.7095 -3856.92 GPRESSURE: 3331 -4391.47 -66.2756 -63.1618 -68.9077 -4404.3 19.9837 -61.1124 21.3983 -3866.24 ENERGY: 3331 2599.0488 3606.2274 5543.9100 9.3425 -91129.1697 2419.6724 0.0000 0.0000 0.0000 -76950.9686 0.0000 -76950.9686 -76950.9686 0.0000 -4209.5574 -4220.6688 329585.6008 -4209.5574 -4220.6688 PRESSURE: 3332 -4369.4 -70.094 -60.5418 -70.094 -4379.68 21.478 -60.5418 21.478 -3844.49 GPRESSURE: 3332 -4391 -66.4796 -61.4892 -69.2768 -4401.75 18.5876 -59.4911 20.1016 -3864.79 ENERGY: 3332 2596.0426 3605.3617 5543.8528 9.3443 -91125.7149 2419.6561 0.0000 0.0000 0.0000 -76951.4573 0.0000 -76951.4573 -76951.4573 0.0000 -4197.8563 -4219.1802 329585.6008 -4197.8563 -4219.1802 PRESSURE: 3333 -4349.15 -71.4842 -56.2309 -71.4842 -4356.25 19.0747 -56.2309 19.0747 -3820.46 GPRESSURE: 3333 -4390.3 -66.8424 -58.1259 -69.9684 -4396.73 15.8378 -56.241 17.5462 -3862.03 ENERGY: 3333 2591.3858 3604.0401 5543.7604 9.3795 -91118.8112 2419.6813 0.0000 0.0000 0.0000 -76950.5641 0.0000 -76950.5641 -76950.5641 0.0000 -4175.2865 -4216.3547 329585.6008 -4175.2865 -4216.3547 LINE MINIMIZER BRACKET: DX 0.000413045 0.00082609 DU -0.488724 0.89324 DUDX -1970.72 -455.894 2573.45 PRESSURE: 3334 -4366.36 -70.2998 -59.8984 -70.2998 -4376.15 21.1382 -59.8984 21.1382 -3840.85 GPRESSURE: 3334 -4390.91 -66.5328 -60.9858 -69.3801 -4401.01 18.1984 -59.0036 19.7409 -3864.36 ENERGY: 3334 2595.2379 3605.1313 5543.8373 9.3468 -91124.7013 2419.6550 0.0000 0.0000 0.0000 -76951.4931 0.0000 -76951.4931 -76951.4931 0.0000 -4194.4519 -4218.7608 329585.6008 -4194.4519 -4218.7608 LINE MINIMIZER BRACKET: DX 0.0001225 0.00070359 DU -0.0357313 0.928971 DUDX -455.894 -6.69905 2573.45 PRESSURE: 3335 -4364.58 -70.4128 -59.5293 -70.4128 -4374.1 20.9335 -59.5293 20.9335 -3838.74 GPRESSURE: 3335 -4390.83 -66.5588 -60.6961 -69.4337 -4400.55 17.965 -58.7248 19.5245 -3864.09 ENERGY: 3335 2594.7937 3605.0043 5543.8286 9.3487 -91124.0910 2419.6551 0.0000 0.0000 0.0000 -76951.4605 0.0000 -76951.4605 -76951.4605 0.0000 -4192.4744 -4218.4887 329585.6008 -4192.4744 -4218.4887 LINE MINIMIZER BRACKET: DX 0.0001225 7.0359e-05 DU -0.0357313 0.0325344 DUDX -455.894 -6.69905 251.33 PRESSURE: 3336 -4366.19 -70.311 -59.8633 -70.311 -4375.94 21.1146 -59.8633 21.1146 -3840.63 GPRESSURE: 3336 -4390.91 -66.5353 -60.9586 -69.3854 -4400.96 18.1718 -58.9776 19.716 -3864.33 ENERGY: 3336 2595.1929 3605.1184 5543.8364 9.3470 -91124.6413 2419.6550 0.0000 0.0000 0.0000 -76951.4916 0.0000 -76951.4916 -76951.4916 0.0000 -4194.2549 -4218.7346 329585.6008 -4194.2549 -4218.7346 LINE MINIMIZER BRACKET: DX 0.0001225 7.0359e-06 DU -0.0357313 0.00143477 DUDX -455.894 -6.69905 19.111 PRESSURE: 3337 -4366.34 -70.3014 -59.8932 -70.3014 -4376.13 21.1354 -59.8932 21.1354 -3840.83 GPRESSURE: 3337 -4390.91 -66.5337 -60.9814 -69.3812 -4401.01 18.1952 -58.9992 19.7377 -3864.35 ENERGY: 3337 2595.2334 3605.1300 5543.8372 9.3468 -91124.6944 2419.6550 0.0000 0.0000 0.0000 -76951.4920 0.0000 -76951.4920 -76951.4920 0.0000 -4194.4310 -4218.7570 329585.6008 -4194.4310 -4218.7570 LINE MINIMIZER BRACKET: DX 0.0001225 7.0359e-07 DU -0.0357313 0.00109857 DUDX -455.894 -6.69905 -4.12151 PRESSURE: 3338 -4366.36 -70.2998 -59.8984 -70.2998 -4376.15 21.1382 -59.8984 21.1382 -3840.85 GPRESSURE: 3338 -4390.91 -66.5328 -60.9858 -69.3801 -4401.01 18.1984 -59.0036 19.7409 -3864.36 ENERGY: 3338 2595.2379 3605.1313 5543.8373 9.3468 -91124.7013 2419.6550 0.0000 0.0000 0.0000 -76951.4931 0.0000 -76951.4931 -76951.4931 0.0000 -4194.4519 -4218.7608 329585.6008 -4194.4519 -4218.7608 LINE MINIMIZER REDUCING GRADIENT FROM 3439.62 TO 3.43962 PRESSURE: 3339 -4373.63 -68.9927 -61.0448 -68.9927 -4386.24 22.4245 -61.0448 22.4245 -3850.36 GPRESSURE: 3339 -4390.95 -65.7745 -61.8914 -68.2305 -4403.74 19.5341 -60.2132 21.2042 -3868.19 ENERGY: 3339 2597.2810 3605.5698 5543.7980 9.3722 -91128.5012 2419.8566 0.0000 0.0000 0.0000 -76952.6237 0.0000 -76952.6237 -76952.6237 0.0000 -4203.4076 -4220.9608 329585.6008 -4203.4076 -4220.9608 PRESSURE: 3340 -4381.15 -67.7767 -62.1721 -67.7767 -4396.51 23.7364 -62.1721 23.7364 -3860.07 GPRESSURE: 3340 -4391.01 -65.103 -62.7832 -67.1635 -4406.45 20.895 -61.4119 22.6883 -3871.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2599.6960 3606.1307 5543.7649 9.4064 -91132.2611 2420.0764 0.0000 0.0000 0.0000 -76953.1866 0.0000 -76953.1866 -76953.1866 0.0000 -4212.5777 -4223.1501 329585.6008 -4212.5777 -4223.1501 PRESSURE: 3341 -4397.09 -65.2567 -64.3563 -65.2567 -4418.05 26.2674 -64.3563 26.2674 -3880.48 GPRESSURE: 3341 -4391.33 -63.6619 -64.4958 -64.934 -4412.2 23.5133 -63.7406 25.5474 -3879.93 ENERGY: 3341 2605.6421 3607.6192 5543.7176 9.5017 -91139.9252 2420.5713 0.0000 0.0000 0.0000 -76952.8734 0.0000 -76952.8734 -76952.8734 0.0000 -4231.8722 -4227.8189 329585.6008 -4231.8722 -4227.8189 LINE MINIMIZER BRACKET: DX 0.000405178 0.000810357 DU -0.562956 0.313219 DUDX -2140.33 -840.454 1761.52 PRESSURE: 3342 -4386.49 -66.9284 -62.9172 -66.9284 -4403.77 24.62 -62.9172 24.62 -3866.92 GPRESSURE: 3342 -4391.1 -64.6277 -63.367 -66.4163 -4408.4 21.8092 -62.2041 23.6899 -3874.67 ENERGY: 3342 2601.5648 3606.5854 5543.7459 9.4350 -91134.8805 2420.2376 0.0000 0.0000 0.0000 -76953.3117 0.0000 -76953.3117 -76953.3117 0.0000 -4219.0616 -4224.7248 329585.6008 -4219.0616 -4224.7248 LINE MINIMIZER BRACKET: DX 0.00027754 0.000532817 DU -0.125045 0.438264 DUDX -840.454 50.2839 1761.52 PRESSURE: 3343 -4385.96 -67.019 -62.8394 -67.019 -4403.05 24.529 -62.8394 24.529 -3866.22 GPRESSURE: 3343 -4391.1 -64.6811 -63.3059 -66.4964 -4408.21 21.7157 -62.1219 23.5881 -3874.4 ENERGY: 3343 2601.3701 3606.5373 5543.7477 9.4320 -91134.6217 2420.2211 0.0000 0.0000 0.0000 -76953.3134 0.0000 -76953.3134 -76953.3134 0.0000 -4218.4113 -4224.5699 329585.6008 -4218.4113 -4224.5699 LINE MINIMIZER BRACKET: DX 0.000249786 2.7754e-05 DU -0.126818 0.00177272 DUDX -840.454 -38.8259 50.2839 PRESSURE: 3344 -4386.06 -67.0046 -62.8551 -67.0046 -4403.18 24.5472 -62.8551 24.5472 -3866.35 GPRESSURE: 3344 -4391.1 -64.6736 -63.3182 -66.484 -4408.24 21.7342 -62.1384 23.6079 -3874.45 ENERGY: 3344 2601.4068 3606.5464 5543.7473 9.4326 -91134.6670 2420.2242 0.0000 0.0000 0.0000 -76953.3097 0.0000 -76953.3097 -76953.3097 0.0000 -4218.5299 -4224.5952 329585.6008 -4218.5299 -4224.5952 LINE MINIMIZER BRACKET: DX 0.000249786 5.24628e-06 DU -0.126818 0.00376069 DUDX -840.454 -38.8259 -21.9861 PRESSURE: 3345 -4385.96 -67.019 -62.8394 -67.019 -4403.05 24.529 -62.8394 24.529 -3866.22 GPRESSURE: 3345 -4391.1 -64.6811 -63.3059 -66.4964 -4408.21 21.7157 -62.1219 23.5881 -3874.4 ENERGY: 3345 2601.3701 3606.5373 5543.7477 9.4320 -91134.6217 2420.2211 0.0000 0.0000 0.0000 -76953.3134 0.0000 -76953.3134 -76953.3134 0.0000 -4218.4113 -4224.5699 329585.6008 -4218.4113 -4224.5699 LINE MINIMIZER REDUCING GRADIENT FROM 3140.18 TO 3.14018 PRESSURE: 3346 -4400.11 -65.8669 -62.017 -65.8669 -4415.59 24.0596 -62.017 24.0596 -3879.94 GPRESSURE: 3346 -4394.45 -64.4401 -62.247 -65.8533 -4409.44 21.8917 -61.6723 23.6962 -3876.4 ENERGY: 3346 2604.7292 3607.4659 5543.7010 9.4399 -91140.3415 2420.5572 0.0000 0.0000 0.0000 -76954.4482 0.0000 -76954.4482 -76954.4482 0.0000 -4231.8835 -4226.7612 329585.6008 -4231.8835 -4226.7612 PRESSURE: 3347 -4414.48 -64.691 -61.1885 -64.691 -4428.33 23.607 -61.1885 23.607 -3893.85 GPRESSURE: 3347 -4397.8 -64.1711 -61.1837 -65.1772 -4410.67 22.0807 -61.2257 23.8212 -3878.38 ENERGY: 3347 2608.3600 3608.4931 5543.6604 9.4537 -91146.0368 2420.9087 0.0000 0.0000 0.0000 -76955.1609 0.0000 -76955.1609 -76955.1609 0.0000 -4245.5545 -4228.9475 329585.6008 -4245.5545 -4228.9475 PRESSURE: 3348 -4443.85 -62.5132 -59.5219 -62.5132 -4454.55 22.748 -59.5219 22.748 -3922.37 GPRESSURE: 3348 -4404.52 -63.7848 -59.0624 -63.9957 -4413.28 22.4896 -60.336 24.1105 -3882.41 ENERGY: 3348 2616.4377 3610.8432 5543.5970 9.4991 -91157.4369 2421.6581 0.0000 0.0000 0.0000 -76955.4018 0.0000 -76955.4018 -76955.4018 0.0000 -4273.5901 -4233.4060 329585.6008 -4273.5901 -4233.4060 PRESSURE: 3349 -4505.66 -58.0979 -56.0845 -58.0979 -4509.57 20.8883 -56.0845 20.8883 -3982.02 GPRESSURE: 3349 -4418.55 -62.909 -54.7451 -61.5184 -4418.76 23.1372 -58.503 24.4977 -3890.64 ENERGY: 3349 2635.8677 3616.7258 5543.5405 9.6611 -91180.2584 2423.3449 0.0000 0.0000 0.0000 -76951.1184 0.0000 -76951.1184 -76951.1184 0.0000 -4332.4159 -4242.6486 329585.6008 -4332.4159 -4242.6486 LINE MINIMIZER BRACKET: DX 0.00083385 0.0016677 DU -0.240945 4.28347 DUDX -1237.88 667.224 4491.53 PRESSURE: 3350 -4433.52 -63.2965 -60.1236 -63.2965 -4445.32 23.0786 -60.1236 23.0786 -3912.33 GPRESSURE: 3350 -4402.19 -63.946 -59.8214 -64.4338 -4412.37 22.3779 -60.6641 24.043 -3881 TIMING: 3350 CPU: 33.7743, 0.0097011/step Wall: 33.7743, 0.0097011/step, 0.00175159 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350 2613.4957 3609.9785 5543.6164 9.4806 -91153.4727 2421.3896 0.0000 0.0000 0.0000 -76955.5120 0.0000 -76955.5120 -76955.5120 0.0000 -4263.7208 -4231.8537 329585.6008 -4263.7208 -4231.8537 LINE MINIMIZER BRACKET: DX 0.000542919 0.000290931 DU -0.351147 0.110202 DUDX -1237.88 2.17275 667.224 LINE MINIMIZER REDUCING GRADIENT FROM 3453.84 TO 3.45384 PRESSURE: 3351 -4417.53 -64.3273 -57.3843 -64.3273 -4429.16 22.0075 -57.3843 22.0075 -3892.54 GPRESSURE: 3351 -4402.47 -65.3954 -56.5919 -65.5929 -4412.64 21.9613 -58.0686 23.0427 -3874.53 ENERGY: 3351 2607.9363 3608.5882 5543.5662 9.4558 -91148.1520 2421.3305 0.0000 0.0000 0.0000 -76957.2749 0.0000 -76957.2749 -76957.2749 0.0000 -4246.4119 -4229.8793 329585.6008 -4246.4119 -4229.8793 PRESSURE: 3352 -4402.6 -65.333 -54.6162 -65.333 -4413.75 20.967 -54.6162 20.967 -3873.59 GPRESSURE: 3352 -4402.89 -66.7994 -53.3417 -66.7093 -4412.81 21.5658 -55.4609 22.0552 -3868.01 ENERGY: 3352 2603.8067 3607.6093 5543.5417 9.4670 -91142.6960 2421.3356 0.0000 0.0000 0.0000 -76956.9356 0.0000 -76956.9356 -76956.9356 0.0000 -4229.9813 -4227.9049 329585.6008 -4229.9813 -4227.9049 LINE MINIMIZER BRACKET: DX 0.00077308 0.00077308 DU -1.76286 0.339299 DUDX -3453.84 -920.388 1614.33 PRESSURE: 3353 -4412.36 -64.6691 -56.4697 -64.6691 -4423.87 21.6799 -56.4697 21.6799 -3886.04 GPRESSURE: 3353 -4402.6 -65.8731 -55.5146 -65.9739 -4412.72 21.8563 -57.2085 22.7336 -3872.34 ENERGY: 3353 2606.3781 3608.2107 5543.5551 9.4556 -91146.3260 2421.3250 0.0000 0.0000 0.0000 -76957.4015 0.0000 -76957.4015 -76957.4015 0.0000 -4240.7581 -4229.2186 329585.6008 -4240.7581 -4229.2186 LINE MINIMIZER BRACKET: DX 0.000261732 0.000511348 DU -0.126623 0.465922 DUDX -920.388 -62.3718 1614.33 PRESSURE: 3354 -4411.39 -64.7421 -56.2881 -64.7421 -4422.84 21.5945 -56.2881 21.5945 -3884.8 GPRESSURE: 3354 -4402.65 -65.9724 -55.3009 -66.0537 -4412.72 21.8128 -57.037 22.6529 -3871.93 ENERGY: 3354 2606.0928 3608.1425 5543.5533 9.4560 -91145.9754 2421.3248 0.0000 0.0000 0.0000 -76957.4060 0.0000 -76957.4060 -76957.4060 0.0000 -4239.6744 -4229.0988 329585.6008 -4239.6744 -4229.0988 LINE MINIMIZER BRACKET: DX 5.11348e-05 0.000460213 DU -0.00445381 0.470376 DUDX -62.3718 105.254 1614.33 PRESSURE: 3355 -4411.66 -64.7179 -56.3387 -64.7179 -4423.12 21.6194 -56.3387 21.6194 -3885.15 GPRESSURE: 3355 -4402.64 -65.9414 -55.3602 -66.0279 -4412.71 21.8263 -57.0846 22.6761 -3872.05 ENERGY: 3355 2606.1702 3608.1610 5543.5537 9.4559 -91146.0750 2421.3248 0.0000 0.0000 0.0000 -76957.4093 0.0000 -76957.4093 -76957.4093 0.0000 -4239.9748 -4229.1355 329585.6008 -4239.9748 -4229.1355 LINE MINIMIZER BRACKET: DX 3.71445e-05 1.39903e-05 DU -0.00776692 0.00331311 DUDX -62.3718 59.3789 105.254 PRESSURE: 3356 -4411.74 -64.7114 -56.3539 -64.7114 -4423.2 21.6287 -56.3539 21.6287 -3885.25 GPRESSURE: 3356 -4402.64 -65.933 -55.3779 -66.0209 -4412.72 21.8325 -57.0988 22.6851 -3872.09 ENERGY: 3356 2606.1930 3608.1665 5543.5539 9.4559 -91146.1053 2421.3249 0.0000 0.0000 0.0000 -76957.4112 0.0000 -76957.4112 -76957.4112 0.0000 -4240.0642 -4229.1475 329585.6008 -4240.0642 -4229.1475 LINE MINIMIZER BRACKET: DX 3.3037e-05 4.10759e-06 DU -0.00964563 0.00187871 DUDX -62.3718 45.9144 59.3789 PRESSURE: 3357 -4411.8 -64.7076 -56.3644 -64.7076 -4423.27 21.6315 -56.3644 21.6315 -3885.33 GPRESSURE: 3357 -4402.63 -65.9275 -55.3904 -66.0166 -4412.71 21.8327 -57.1091 22.6876 -3872.11 ENERGY: 3357 2606.2114 3608.1708 5543.5540 9.4558 -91146.1246 2421.3249 0.0000 0.0000 0.0000 -76957.4076 0.0000 -76957.4076 -76957.4076 0.0000 -4240.1303 -4229.1515 329585.6008 -4240.1303 -4229.1515 LINE MINIMIZER BRACKET: DX 3.3037e-06 4.10759e-06 DU -0.00357619 0.00187871 DUDX 35.0954 45.9144 59.3789 PRESSURE: 3358 -4411.74 -64.7114 -56.3539 -64.7114 -4423.2 21.6287 -56.3539 21.6287 -3885.25 GPRESSURE: 3358 -4402.64 -65.933 -55.3779 -66.0209 -4412.72 21.8325 -57.0988 22.6852 -3872.09 ENERGY: 3358 2606.1930 3608.1665 5543.5539 9.4559 -91146.1052 2421.3249 0.0000 0.0000 0.0000 -76957.4111 0.0000 -76957.4111 -76957.4111 0.0000 -4240.0642 -4229.1475 329585.6008 -4240.0642 -4229.1475 LINE MINIMIZER REDUCING GRADIENT FROM 3639.32 TO 3.63932 PRESSURE: 3359 -4397.74 -64.4925 -57.1915 -64.4925 -4407.09 22.0912 -57.1915 22.0912 -3874.76 GPRESSURE: 3359 -4401.11 -65.6477 -55.6964 -65.5992 -4410.11 22.2183 -57.6764 22.7123 -3873.19 ENERGY: 3359 2601.6133 3606.9311 5543.5622 9.4365 -91141.2782 2421.2843 0.0000 0.0000 0.0000 -76958.4507 0.0000 -76958.4507 -76958.4507 0.0000 -4226.5312 -4228.1380 329585.6008 -4226.5312 -4228.1380 PRESSURE: 3360 -4383.98 -64.2999 -58.0667 -64.2999 -4391.33 22.6089 -58.0667 22.6089 -3864.71 GPRESSURE: 3360 -4399.6 -65.3836 -56.0505 -65.1995 -4407.63 22.6593 -58.292 22.7907 -3874.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2597.3678 3605.8049 5543.5759 9.4250 -91136.5138 2421.2611 0.0000 0.0000 0.0000 -76959.0790 0.0000 -76959.0790 -76959.0790 0.0000 -4213.3424 -4227.2353 329585.6008 -4213.3424 -4227.2353 PRESSURE: 3361 -4357.47 -63.9586 -59.7998 -63.9586 -4360.56 23.6325 -59.7998 23.6325 -3845.5 GPRESSURE: 3361 -4396.81 -64.8759 -56.7408 -64.4301 -4402.73 23.5203 -59.5093 22.9215 -3877.24 ENERGY: 3361 2589.8799 3603.8799 5543.6196 9.4256 -91127.0409 2421.2674 0.0000 0.0000 0.0000 -76958.9684 0.0000 -76958.9684 -76958.9684 0.0000 -4187.8427 -4225.5916 329585.6008 -4187.8427 -4225.5916 LINE MINIMIZER BRACKET: DX 0.000369702 0.000739405 DU -0.628317 0.110615 DUDX -2365.97 -1091.87 1459.52 PRESSURE: 3362 -4372.2 -64.1508 -58.841 -64.1508 -4377.71 23.0526 -58.841 23.0526 -3856.13 GPRESSURE: 3362 -4398.37 -65.1663 -56.3654 -64.8671 -4405.49 23.0341 -58.8394 22.8446 -3875.68 ENERGY: 3362 2593.9103 3604.9046 5543.5925 9.4213 -91132.3626 2421.2552 0.0000 0.0000 0.0000 -76959.2788 0.0000 -76959.2788 -76959.2788 0.0000 -4202.0127 -4226.5124 329585.6008 -4202.0127 -4226.5124 LINE MINIMIZER BRACKET: DX 0.000325152 0.000414252 DU -0.199712 0.310327 DUDX -1091.87 29.5803 1459.52 PRESSURE: 3363 -4373.35 -64.1735 -58.7626 -64.1735 -4379.07 23.016 -58.7626 23.016 -3856.98 GPRESSURE: 3363 -4398.47 -65.196 -56.3337 -64.9093 -4405.72 23.0045 -58.785 22.8478 -3875.55 ENERGY: 3363 2594.2444 3604.9908 5543.5906 9.4214 -91132.7763 2421.2552 0.0000 0.0000 0.0000 -76959.2739 0.0000 -76959.2739 -76959.2739 0.0000 -4203.1345 -4226.5813 329585.6008 -4203.1345 -4226.5813 LINE MINIMIZER BRACKET: DX 3.25152e-05 0.000414252 DU -0.00489802 0.310327 DUDX -82.5492 29.5803 1459.52 PRESSURE: 3364 -4372.32 -64.1518 -58.8326 -64.1518 -4377.84 23.047 -58.8326 23.047 -3856.21 GPRESSURE: 3364 -4398.38 -65.1677 -56.3615 -64.8702 -4405.51 23.0293 -58.8334 22.8429 -3875.66 ENERGY: 3364 2593.9436 3604.9131 5543.5923 9.4214 -91132.4021 2421.2552 0.0000 0.0000 0.0000 -76959.2765 0.0000 -76959.2765 -76959.2765 0.0000 -4202.1225 -4226.5171 329585.6008 -4202.1225 -4226.5171 LINE MINIMIZER BRACKET: DX 3.25152e-06 0.000414252 DU -0.00222959 0.310327 DUDX 18.3591 29.5803 1459.52 PRESSURE: 3365 -4372.2 -64.1508 -58.841 -64.1508 -4377.71 23.0526 -58.841 23.0526 -3856.13 GPRESSURE: 3365 -4398.37 -65.1663 -56.3654 -64.8671 -4405.49 23.0341 -58.8394 22.8446 -3875.68 ENERGY: 3365 2593.9103 3604.9046 5543.5925 9.4213 -91132.3626 2421.2552 0.0000 0.0000 0.0000 -76959.2788 0.0000 -76959.2788 -76959.2788 0.0000 -4202.0127 -4226.5124 329585.6008 -4202.0127 -4226.5124 LINE MINIMIZER REDUCING GRADIENT FROM 3238.93 TO 3.23893 PRESSURE: 3366 -4379.5 -63.7793 -58.43 -63.7793 -4385.52 22.6019 -58.43 22.6019 -3859.48 GPRESSURE: 3366 -4398.9 -64.6167 -55.8719 -64.6296 -4406.83 22.9662 -58.0888 22.4068 -3873.51 ENERGY: 3366 2596.3052 3605.2429 5543.5946 9.3944 -91136.3379 2421.4697 0.0000 0.0000 0.0000 -76960.3312 0.0000 -76960.3312 -76960.3312 0.0000 -4208.1654 -4226.4146 329585.6008 -4208.1654 -4226.4146 PRESSURE: 3367 -4386.98 -63.4062 -58.0569 -63.4062 -4393.51 22.1207 -58.0569 22.1207 -3863.05 GPRESSURE: 3367 -4399.39 -64.0596 -55.4151 -64.3873 -4408.14 22.8624 -57.3761 21.9343 -3871.35 ENERGY: 3367 2598.9719 3605.6799 5543.6021 9.3741 -91140.2774 2421.6995 0.0000 0.0000 0.0000 -76960.9499 0.0000 -76960.9499 -76960.9499 0.0000 -4214.5143 -4226.2952 329585.6008 -4214.5143 -4226.2952 PRESSURE: 3368 -4402.78 -62.639 -57.2245 -62.639 -4410.26 21.1513 -57.2245 21.1513 -3870.91 GPRESSURE: 3368 -4400.56 -62.9168 -54.4122 -63.8691 -4410.9 22.6506 -55.875 20.9733 -3867.09 ENERGY: 3368 2605.1215 3606.8497 5543.6340 9.3534 -91148.2070 2422.2056 0.0000 0.0000 0.0000 -76961.0428 0.0000 -76961.0428 -76961.0428 0.0000 -4227.9849 -4226.1835 329585.6008 -4227.9849 -4226.1835 PRESSURE: 3369 -4437.22 -61.2473 -55.679 -61.2473 -4446.68 19.2851 -55.679 19.2851 -3889.61 GPRESSURE: 3369 -4403.05 -60.7409 -52.5201 -62.9329 -4416.89 22.284 -53.0119 19.0906 -3858.92 ENERGY: 3369 2620.6932 3610.3730 5543.7655 9.3919 -91164.1173 2423.4097 0.0000 0.0000 0.0000 -76956.4839 0.0000 -76956.4839 -76956.4839 0.0000 -4257.8374 -4226.2887 329585.6008 -4257.8374 -4226.2887 LINE MINIMIZER BRACKET: DX 0.000773595 0.00154719 DU -0.0929243 4.5589 DUDX -1200.05 843.317 4950.43 PRESSURE: 3370 -4395.79 -62.9955 -57.5846 -62.9955 -4402.84 21.5754 -57.5846 21.5754 -3867.31 GPRESSURE: 3370 -4400.08 -63.4404 -54.8468 -64.1161 -4409.71 22.7437 -56.5257 21.3982 -3868.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2602.2961 3606.2892 5543.6173 9.3592 -91144.7434 2421.9764 0.0000 0.0000 0.0000 -76961.2052 0.0000 -76961.2052 -76961.2052 0.0000 -4221.9802 -4226.2305 329585.6008 -4221.9802 -4226.2305 LINE MINIMIZER BRACKET: DX 0.000435023 0.000338572 DU -0.255318 0.162394 DUDX -1200.05 -51.6923 843.317 PRESSURE: 3371 -4396.49 -62.9619 -57.5488 -62.9619 -4403.57 21.5334 -57.5488 21.5334 -3867.67 GPRESSURE: 3371 -4400.14 -63.3904 -54.8035 -64.0928 -4409.82 22.7349 -56.4603 21.3569 -3868.73 ENERGY: 3371 2602.5693 3606.3418 5543.6188 9.3584 -91145.0956 2421.9988 0.0000 0.0000 0.0000 -76961.2085 0.0000 -76961.2085 -76961.2085 0.0000 -4222.5794 -4226.2320 329585.6008 -4222.5794 -4226.2320 LINE MINIMIZER BRACKET: DX 3.38572e-05 0.000304715 DU -0.00335617 0.16575 DUDX -51.6923 37.7611 843.317 PRESSURE: 3372 -4396.4 -62.9618 -57.5553 -62.9618 -4403.47 21.5353 -57.5553 21.5353 -3867.62 GPRESSURE: 3372 -4400.13 -63.3924 -54.8111 -64.0915 -4409.81 22.7327 -56.4704 21.3589 -3868.75 ENERGY: 3372 2602.5315 3606.3345 5543.6186 9.3585 -91145.0442 2421.9957 0.0000 0.0000 0.0000 -76961.2055 0.0000 -76961.2055 -76961.2055 0.0000 -4222.4934 -4226.2286 329585.6008 -4222.4934 -4226.2286 LINE MINIMIZER BRACKET: DX 4.66981e-06 0.000304715 DU -0.00303919 0.16575 DUDX 25.4253 37.7611 843.317 PRESSURE: 3373 -4396.49 -62.9619 -57.5488 -62.9619 -4403.57 21.5334 -57.5488 21.5334 -3867.67 GPRESSURE: 3373 -4400.14 -63.3904 -54.8035 -64.0928 -4409.82 22.7349 -56.4603 21.3569 -3868.73 ENERGY: 3373 2602.5693 3606.3418 5543.6188 9.3584 -91145.0956 2421.9988 0.0000 0.0000 0.0000 -76961.2085 0.0000 -76961.2085 -76961.2085 0.0000 -4222.5794 -4226.2320 329585.6008 -4222.5794 -4226.2320 LINE MINIMIZER REDUCING GRADIENT FROM 3055.97 TO 3.05597 PRESSURE: 3374 -4414.25 -61.8285 -58.3331 -61.8285 -4421.24 22.971 -58.3331 22.971 -3888.28 GPRESSURE: 3374 -4398.71 -61.2978 -55.2309 -62.5355 -4407.4 24.3264 -56.25 23.1543 -3868.93 ENERGY: 3374 2608.9888 3608.1612 5543.5132 9.3756 -91155.0060 2422.1846 0.0000 0.0000 0.0000 -76962.7827 0.0000 -76962.7827 -76962.7827 0.0000 -4241.2573 -4225.0130 329585.6008 -4241.2573 -4225.0130 PRESSURE: 3375 -4433.05 -60.7343 -59.1029 -60.7343 -4439.84 24.3812 -59.1029 24.3812 -3909.83 GPRESSURE: 3375 -4397.5 -59.2412 -55.6457 -61.0116 -4405.16 25.8741 -56.0334 24.9086 -3869.27 ENERGY: 3375 2616.4422 3610.3100 5543.4286 9.4259 -91164.9955 2422.4284 0.0000 0.0000 0.0000 -76962.9603 0.0000 -76962.9603 -76962.9603 0.0000 -4260.9081 -4223.9774 329585.6008 -4260.9081 -4223.9774 PRESSURE: 3376 -4473.38 -58.4746 -60.3632 -58.4746 -4479.47 27.1089 -60.3632 27.1089 -3955.66 GPRESSURE: 3376 -4395.32 -55.0589 -56.2088 -57.8992 -4400.88 28.849 -55.3302 28.2909 -3870.3 ENERGY: 3376 2634.4615 3615.5978 5543.3232 9.6262 -91184.9679 2423.0975 0.0000 0.0000 0.0000 -76958.8617 0.0000 -76958.8617 -76958.8617 0.0000 -4302.8378 -4222.1645 329585.6008 -4302.8378 -4222.1645 LINE MINIMIZER BRACKET: DX 0.000777698 0.0015554 DU -0.177558 4.09858 DUDX -1188.61 684.565 4454.81 PRESSURE: 3377 -4425.88 -61.1576 -58.8255 -61.1576 -4432.72 23.8754 -58.8255 23.8754 -3901.64 GPRESSURE: 3377 -4397.93 -60.025 -55.5015 -61.5946 -4405.95 25.318 -56.1256 24.2766 -3869.12 ENERGY: 3377 2613.5263 3609.4657 5543.4579 9.4032 -91161.2285 2422.3301 0.0000 0.0000 0.0000 -76963.0454 0.0000 -76963.0454 -76963.0454 0.0000 -4253.4118 -4224.3312 329585.6008 -4253.4118 -4224.3312 LINE MINIMIZER BRACKET: DX 0.000486101 0.000291597 DU -0.262722 0.0851635 DUDX -1188.61 -18.6183 684.565 PRESSURE: 3378 -4426.57 -61.1214 -58.8576 -61.1214 -4433.42 23.9308 -58.8576 23.9308 -3902.44 GPRESSURE: 3378 -4397.87 -59.9534 -55.5198 -61.5425 -4405.85 25.3787 -56.1203 24.3448 -3869.12 ENERGY: 3378 2613.8113 3609.5480 5543.4548 9.4052 -91161.5927 2422.3396 0.0000 0.0000 0.0000 -76963.0338 0.0000 -76963.0338 -76963.0338 0.0000 -4254.1412 -4224.2806 329585.6008 -4254.1412 -4224.2806 LINE MINIMIZER BRACKET: DX 0.000486101 2.91597e-05 DU -0.262722 0.0116249 DUDX -1188.61 -18.6183 51.6728 PRESSURE: 3379 -4425.94 -61.1545 -58.8304 -61.1545 -4432.79 23.8811 -58.8304 23.8811 -3901.72 GPRESSURE: 3379 -4397.92 -60.0182 -55.5048 -61.5901 -4405.94 25.3241 -56.1268 24.2835 -3869.12 ENERGY: 3379 2613.5547 3609.4739 5543.4576 9.4034 -91161.2640 2422.3310 0.0000 0.0000 0.0000 -76963.0434 0.0000 -76963.0434 -76963.0434 0.0000 -4253.4837 -4224.3251 329585.6008 -4253.4837 -4224.3251 LINE MINIMIZER BRACKET: DX 0.000486101 2.91597e-06 DU -0.262722 0.00200333 DUDX -1188.61 -18.6183 -11.591 PRESSURE: 3380 -4425.88 -61.1576 -58.8255 -61.1576 -4432.72 23.8754 -58.8255 23.8754 -3901.64 GPRESSURE: 3380 -4397.93 -60.025 -55.5015 -61.5946 -4405.95 25.318 -56.1256 24.2766 -3869.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2613.5263 3609.4657 5543.4579 9.4032 -91161.2285 2422.3301 0.0000 0.0000 0.0000 -76963.0454 0.0000 -76963.0454 -76963.0454 0.0000 -4253.4118 -4224.3312 329585.6008 -4253.4118 -4224.3312 LINE MINIMIZER REDUCING GRADIENT FROM 3278.04 TO 3.27804 PRESSURE: 3381 -4411.48 -63.2766 -60.1338 -63.2766 -4417.62 24.2638 -60.1338 24.2638 -3881.95 GPRESSURE: 3381 -4398.24 -61.9733 -57.8475 -62.1512 -4405.4 24.6563 -57.2631 24.288 -3865.33 ENERGY: 3381 2607.7314 3608.0939 5543.3039 9.4351 -91155.2226 2422.1111 0.0000 0.0000 0.0000 -76964.5472 0.0000 -76964.5472 -76964.5472 0.0000 -4237.0141 -4222.9903 329585.6008 -4237.0141 -4222.9903 PRESSURE: 3382 -4398.14 -65.3899 -61.3784 -65.3899 -4403.38 24.7226 -61.3784 24.7226 -3863.21 GPRESSURE: 3382 -4398.73 -63.909 -60.1262 -62.7003 -4404.93 24.0431 -58.3377 24.3449 -3861.68 ENERGY: 3382 2603.2656 3607.1193 5543.1769 9.5011 -91149.2197 2421.9548 0.0000 0.0000 0.0000 -76964.2020 0.0000 -76964.2020 -76964.2020 0.0000 -4221.5770 -4221.7788 329585.6008 -4221.5770 -4221.7788 LINE MINIMIZER BRACKET: DX 0.000743397 0.000743397 DU -1.50178 0.345173 DUDX -3278.04 -827.177 1628.8 PRESSURE: 3383 -4407.08 -63.9607 -60.5402 -63.9607 -4412.94 24.3937 -60.5402 24.3937 -3875.82 GPRESSURE: 3383 -4398.37 -62.6011 -58.5873 -62.3322 -4405.21 24.4454 -57.6191 24.2928 -3864.13 ENERGY: 3383 2606.1565 3607.7386 5543.2603 9.4525 -91153.2834 2422.0541 0.0000 0.0000 0.0000 -76964.6213 0.0000 -76964.6213 -76964.6213 0.0000 -4231.9466 -4222.5691 329585.6008 -4231.9466 -4222.5691 LINE MINIMIZER BRACKET: DX 0.000238066 0.000505332 DU -0.0741198 0.419293 DUDX -827.177 -41.3012 1628.8 PRESSURE: 3384 -4406.15 -64.0961 -60.6256 -64.0961 -4411.98 24.4468 -60.6256 24.4468 -3874.56 GPRESSURE: 3384 -4398.39 -62.7253 -58.7414 -62.3621 -4405.2 24.427 -57.6926 24.3188 -3863.89 ENERGY: 3384 2605.8398 3607.6684 5543.2514 9.4566 -91152.8826 2422.0428 0.0000 0.0000 0.0000 -76964.6235 0.0000 -76964.6235 -76964.6235 0.0000 -4230.8963 -4222.4945 329585.6008 -4230.8963 -4222.4945 LINE MINIMIZER BRACKET: DX 5.05332e-05 0.000454798 DU -0.0021461 0.421439 DUDX -41.3012 125.559 1628.8 PRESSURE: 3385 -4406.49 -64.0432 -60.5897 -64.0432 -4412.34 24.4255 -60.5897 24.4255 -3875.04 GPRESSURE: 3385 -4398.38 -62.6765 -58.6797 -62.3491 -4405.2 24.4319 -57.6612 24.3077 -3863.99 ENERGY: 3385 2605.9574 3607.6944 5543.2547 9.4551 -91153.0319 2422.0470 0.0000 0.0000 0.0000 -76964.6233 0.0000 -76964.6233 -76964.6233 0.0000 -4231.2877 -4222.5218 329585.6008 -4231.2877 -4222.5218 LINE MINIMIZER BRACKET: DX 1.88804e-05 0.000454798 DU -0.000219367 0.421439 DUDX 63.2306 125.559 1628.8 PRESSURE: 3386 -4406.15 -64.0961 -60.6256 -64.0961 -4411.98 24.4468 -60.6256 24.4468 -3874.56 GPRESSURE: 3386 -4398.39 -62.7253 -58.7414 -62.3621 -4405.2 24.427 -57.6926 24.3188 -3863.89 ENERGY: 3386 2605.8398 3607.6684 5543.2514 9.4566 -91152.8826 2422.0428 0.0000 0.0000 0.0000 -76964.6235 0.0000 -76964.6235 -76964.6235 0.0000 -4230.8963 -4222.4945 329585.6008 -4230.8963 -4222.4945 LINE MINIMIZER REDUCING GRADIENT FROM 2802.64 TO 2.80264 PRESSURE: 3387 -4393.56 -63.2506 -59.6862 -63.2506 -4399.33 25.6064 -59.6862 25.6064 -3860.32 GPRESSURE: 3387 -4396.91 -62.1635 -58.655 -61.0844 -4404.57 25.5098 -57.1748 25.1874 -3862.77 ENERGY: 3387 2601.6737 3606.3812 5543.1822 9.4420 -91148.0763 2421.9006 0.0000 0.0000 0.0000 -76965.4966 0.0000 -76965.4966 -76965.4966 0.0000 -4217.7362 -4221.4170 329585.6008 -4217.7362 -4221.4170 PRESSURE: 3388 -4381.19 -62.3589 -58.685 -62.3589 -4386.93 26.7927 -58.685 26.7927 -3846.33 GPRESSURE: 3388 -4395.45 -61.5508 -58.5023 -59.7591 -4404.03 26.6166 -56.6027 26.0781 -3861.7 ENERGY: 3388 2597.7834 3605.1797 5543.1173 9.4324 -91143.2943 2421.7721 0.0000 0.0000 0.0000 -76966.0094 0.0000 -76966.0094 -76966.0094 0.0000 -4204.8138 -4220.3920 329585.6008 -4204.8138 -4220.3920 PRESSURE: 3389 -4357.1 -60.6146 -56.8251 -60.6146 -4362.74 29.1951 -56.8251 29.1951 -3818.98 GPRESSURE: 3389 -4392.56 -60.3674 -58.3442 -57.1446 -4403.01 28.857 -55.6089 27.8801 -3859.66 ENERGY: 3389 2590.8304 3603.0335 5543.0005 9.4277 -91133.7382 2421.5576 0.0000 0.0000 0.0000 -76965.8885 0.0000 -76965.8885 -76965.8885 0.0000 -4179.6053 -4218.4128 329585.6008 -4179.6053 -4218.4128 LINE MINIMIZER BRACKET: DX 0.000387088 0.000774176 DU -0.51279 0.120884 DUDX -1828.12 -853.154 1099.15 PRESSURE: 3390 -4370.9 -61.6335 -57.9039 -61.6335 -4376.62 27.8384 -57.9039 27.8384 -3834.7 GPRESSURE: 3390 -4394.22 -61.0646 -58.442 -58.6662 -4403.6 27.5968 -56.185 26.8707 -3860.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2594.7102 3604.2308 5543.0658 9.4280 -91139.2696 2421.6745 0.0000 0.0000 0.0000 -76966.1604 0.0000 -76966.1604 -76966.1604 0.0000 -4194.0743 -4219.5605 329585.6008 -4194.0743 -4219.5605 LINE MINIMIZER BRACKET: DX 0.000327203 0.000446973 DU -0.150989 0.271873 DUDX -853.154 -28.3712 1099.15 PRESSURE: 3391 -4369.52 -61.5204 -57.7989 -61.5204 -4375.23 27.9742 -57.7989 27.9742 -3833.13 GPRESSURE: 3391 -4394.07 -60.9842 -58.4345 -58.502 -4403.55 27.7224 -56.1296 26.9715 -3860.76 ENERGY: 3391 2594.3056 3604.1060 5543.0590 9.4277 -91138.7265 2421.6619 0.0000 0.0000 0.0000 -76966.1663 0.0000 -76966.1663 -76966.1663 0.0000 -4192.6266 -4219.4559 329585.6008 -4192.6266 -4219.4559 LINE MINIMIZER BRACKET: DX 4.46973e-05 0.000402276 DU -0.00593109 0.277804 DUDX -28.3712 84.3427 1099.15 PRESSURE: 3392 -4369.79 -61.5517 -57.8112 -61.5517 -4375.49 27.9441 -57.8112 27.9441 -3833.43 GPRESSURE: 3392 -4394.09 -61.009 -58.4277 -58.5434 -4403.54 27.6945 -56.1325 26.9484 -3860.77 ENERGY: 3392 2594.3840 3604.1301 5543.0603 9.4277 -91138.8269 2421.6643 0.0000 0.0000 0.0000 -76966.1604 0.0000 -76966.1604 -76966.1604 0.0000 -4192.9016 -4219.4702 329585.6008 -4192.9016 -4219.4702 LINE MINIMIZER BRACKET: DX 8.6849e-06 0.000402276 DU -0.00592276 0.277804 DUDX 62.391 84.3427 1099.15 PRESSURE: 3393 -4369.52 -61.5204 -57.7989 -61.5204 -4375.23 27.9742 -57.7989 27.9742 -3833.13 GPRESSURE: 3393 -4394.07 -60.9842 -58.4345 -58.502 -4403.55 27.7224 -56.1296 26.9715 -3860.76 ENERGY: 3393 2594.3056 3604.1060 5543.0590 9.4277 -91138.7265 2421.6619 0.0000 0.0000 0.0000 -76966.1663 0.0000 -76966.1663 -76966.1663 0.0000 -4192.6266 -4219.4559 329585.6008 -4192.6266 -4219.4559 LINE MINIMIZER REDUCING GRADIENT FROM 3328.06 TO 3.32806 PRESSURE: 3394 -4376.72 -62.8508 -57.67 -62.8508 -4379.83 26.8212 -57.67 26.8212 -3840.52 GPRESSURE: 3394 -4396.71 -62.4667 -58.5147 -59.6614 -4404.21 27.0159 -56.2991 25.8705 -3863.26 ENERGY: 3394 2595.4920 3604.5504 5543.0217 9.4170 -91141.3206 2421.7234 0.0000 0.0000 0.0000 -76967.1161 0.0000 -76967.1161 -76967.1161 0.0000 -4199.0245 -4221.3936 329585.6008 -4199.0245 -4221.3936 PRESSURE: 3395 -4384.27 -64.1375 -57.5327 -64.1375 -4384.65 25.7434 -57.5327 25.7434 -3848.27 GPRESSURE: 3395 -4399.46 -63.906 -58.5879 -60.7721 -4404.89 26.3774 -56.4562 24.8389 -3865.92 ENERGY: 3395 2596.9498 3605.0751 5542.9889 9.4122 -91143.9779 2421.8022 0.0000 0.0000 0.0000 -76967.7497 0.0000 -76967.7497 -76967.7497 0.0000 -4205.7302 -4223.4239 329585.6008 -4205.7302 -4223.4239 PRESSURE: 3396 -4400.01 -66.7675 -57.2167 -66.7675 -4394.95 23.4241 -57.2167 23.4241 -3864.43 GPRESSURE: 3396 -4404.9 -66.8361 -58.6969 -63.0502 -4406.31 24.9315 -56.7379 22.6014 -3871.27 ENERGY: 3396 2600.6810 3606.3653 5542.9373 9.4202 -91149.2538 2422.0133 0.0000 0.0000 0.0000 -76967.8367 0.0000 -76967.8367 -76967.8367 0.0000 -4219.7961 -4227.4926 329585.6008 -4219.7961 -4227.4926 PRESSURE: 3397 -4434.81 -72.0422 -56.6752 -72.0422 -4418.39 19.0021 -56.6752 19.0021 -3899.5 GPRESSURE: 3397 -4416.24 -72.6884 -58.9916 -67.6346 -4409.6 22.2125 -57.4064 18.3167 -3882.17 ENERGY: 3397 2611.4194 3609.9082 5542.8882 9.5066 -91159.9634 2422.6630 0.0000 0.0000 0.0000 -76963.5780 0.0000 -76963.5780 -76963.5780 0.0000 -4250.9012 -4236.0043 329585.6008 -4250.9012 -4236.0043 LINE MINIMIZER BRACKET: DX 0.000701613 0.00140323 DU -0.0870197 4.25863 DUDX -1216.63 903.445 5179.85 PRESSURE: 3398 -4393 -65.6009 -57.3617 -65.6009 -4390.37 24.415 -57.3617 24.415 -3857.21 GPRESSURE: 3398 -4402.54 -65.5393 -58.6563 -62.0413 -4405.73 25.539 -56.6189 23.5586 -3868.9 ENERGY: 3398 2598.9066 3605.7586 5542.9577 9.4138 -91146.9586 2421.9115 0.0000 0.0000 0.0000 -76968.0104 0.0000 -76968.0104 -76968.0104 0.0000 -4213.5259 -4225.7237 329585.6008 -4213.5259 -4225.7237 LINE MINIMIZER BRACKET: DX 0.000393153 0.00030846 DU -0.26074 0.17372 DUDX -1216.63 -29.8968 903.445 PRESSURE: 3399 -4393.69 -65.7296 -57.3527 -65.7296 -4390.8 24.3224 -57.3527 24.3224 -3857.92 GPRESSURE: 3399 -4402.77 -65.6826 -58.6654 -62.1544 -4405.77 25.4844 -56.6366 23.4694 -3869.14 ENERGY: 3399 2599.0745 3605.8165 5542.9555 9.4142 -91147.1821 2421.9210 0.0000 0.0000 0.0000 -76968.0003 0.0000 -76968.0003 -76968.0003 0.0000 -4214.1378 -4225.8930 329585.6008 -4214.1378 -4225.8930 LINE MINIMIZER BRACKET: DX 0.000393153 3.0846e-05 DU -0.26074 0.0101254 DUDX -1216.63 -29.8968 63.3077 PRESSURE: 3400 -4393.07 -65.6144 -57.3601 -65.6144 -4390.41 24.4041 -57.3601 24.4041 -3857.28 GPRESSURE: 3400 -4402.56 -65.5541 -58.6561 -62.0534 -4405.73 25.5319 -56.62 23.5483 -3868.93 TIMING: 3400 CPU: 34.2625, 0.0097634/step Wall: 34.2625, 0.0097634/step, 0.00162723 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 2598.9233 3605.7643 5542.9575 9.4138 -91146.9797 2421.9124 0.0000 0.0000 0.0000 -76968.0083 0.0000 -76968.0083 -76968.0083 0.0000 -4213.5856 -4225.7392 329585.6008 -4213.5856 -4225.7392 LINE MINIMIZER BRACKET: DX 0.000393153 3.0846e-06 DU -0.26074 0.00205826 DUDX -1216.63 -29.8968 -20.5749 PRESSURE: 3401 -4393 -65.6009 -57.3617 -65.6009 -4390.37 24.415 -57.3617 24.415 -3857.21 GPRESSURE: 3401 -4402.54 -65.5393 -58.6563 -62.0413 -4405.73 25.539 -56.6189 23.5586 -3868.9 ENERGY: 3401 2598.9066 3605.7586 5542.9577 9.4138 -91146.9585 2421.9115 0.0000 0.0000 0.0000 -76968.0104 0.0000 -76968.0104 -76968.0104 0.0000 -4213.5259 -4225.7237 329585.6008 -4213.5259 -4225.7237 LINE MINIMIZER REDUCING GRADIENT FROM 3362.96 TO 3.36296 PRESSURE: 3402 -4417.75 -62.3769 -56.3983 -62.3769 -4421.39 23.5435 -56.3983 23.5435 -3886.55 GPRESSURE: 3402 -4403.75 -61.4401 -56.8908 -58.8314 -4409.9 25.2065 -54.7684 23.4522 -3871.79 ENERGY: 3402 2607.5229 3608.0080 5542.9077 9.4054 -91159.5942 2422.1800 0.0000 0.0000 0.0000 -76969.5702 0.0000 -76969.5702 -76969.5702 0.0000 -4241.8973 -4228.4787 329585.6008 -4241.8973 -4228.4787 PRESSURE: 3403 -4443.55 -59.09 -55.3623 -59.09 -4453.46 22.645 -55.3623 22.645 -3916.81 GPRESSURE: 3403 -4405.05 -57.2841 -55.0612 -55.5685 -4414.3 24.8333 -52.8546 23.3058 -3874.74 ENERGY: 3403 2617.3021 3610.5916 5542.8730 9.4173 -91172.2913 2422.5268 0.0000 0.0000 0.0000 -76969.5804 0.0000 -76969.5804 -76969.5804 0.0000 -4271.2724 -4231.3650 329585.6008 -4271.2724 -4231.3650 PRESSURE: 3404 -4498.38 -52.6489 -53.3325 -52.6489 -4520.58 20.8211 -53.3325 20.8211 -3979.88 GPRESSURE: 3404 -4408.02 -49.136 -51.4907 -49.2147 -4423.65 24.0113 -49.1213 22.9529 -3880.69 ENERGY: 3404 2640.3638 3616.7617 5542.8494 9.5015 -91197.8038 2423.4715 0.0000 0.0000 0.0000 -76964.8559 0.0000 -76964.8559 -76964.8559 0.0000 -4332.9446 -4237.4513 329585.6008 -4332.9446 -4237.4513 LINE MINIMIZER BRACKET: DX 0.000704131 0.00140826 DU -0.0101998 4.72453 DUDX -1133.25 1105.59 5622.19 PRESSURE: 3405 -4430.68 -60.7205 -55.8894 -60.7205 -4437.53 23.0954 -55.8894 23.0954 -3901.74 GPRESSURE: 3405 -4404.39 -59.3446 -55.9801 -57.1887 -4412.13 25.0267 -53.8152 23.3868 -3873.26 ENERGY: 3405 2612.3302 3609.2748 5542.8882 9.4089 -91166.0175 2422.3456 0.0000 0.0000 0.0000 -76969.7698 0.0000 -76969.7698 -76969.7698 0.0000 -4256.6499 -4229.9251 329585.6008 -4256.6499 -4229.9251 LINE MINIMIZER BRACKET: DX 0.000356619 0.000347512 DU -0.199579 0.18938 DUDX -1133.25 -0.632125 1105.59 LINE MINIMIZER REDUCING GRADIENT FROM 2566.47 TO 2.56647 PRESSURE: 3406 -4417.49 -61.1991 -55.1973 -61.1991 -4427.2 25.1319 -55.1973 25.1319 -3886.92 GPRESSURE: 3406 -4404.21 -59.5649 -54.7238 -58.9254 -4411.47 25.7325 -53.0559 24.4205 -3872.23 ENERGY: 3406 2608.6463 3607.8353 5542.8624 9.3747 -91162.2228 2422.3748 0.0000 0.0000 0.0000 -76971.1293 0.0000 -76971.1293 -76971.1293 0.0000 -4243.8695 -4229.3040 329585.6008 -4243.8695 -4229.3040 PRESSURE: 3407 -4405.18 -61.6953 -54.451 -61.6953 -4417.73 27.2072 -54.451 27.2072 -3872.76 GPRESSURE: 3407 -4404.15 -59.7993 -53.4287 -60.6754 -4411.05 26.4687 -52.2588 25.4794 -3871.24 ENERGY: 3407 2605.8953 3606.7090 5542.8565 9.3682 -91158.4820 2422.4687 0.0000 0.0000 0.0000 -76971.1844 0.0000 -76971.1844 -76971.1844 0.0000 -4231.8915 -4228.8119 329585.6008 -4231.8915 -4228.8119 PRESSURE: 3408 -4382.98 -62.6064 -52.9415 -62.6064 -4400.96 31.325 -52.9415 31.325 -3846.71 GPRESSURE: 3408 -4404.23 -60.1974 -50.8667 -64.0999 -4410.47 27.8747 -50.696 27.546 -3869.57 ENERGY: 3408 2603.1910 3605.3968 5542.9043 9.4377 -91151.0606 2422.8609 0.0000 0.0000 0.0000 -76967.2698 0.0000 -76967.2698 -76967.2698 0.0000 -4210.2146 -4228.0921 329585.6008 -4210.2146 -4228.0921 LINE MINIMIZER BRACKET: DX 0.000787007 0.00157401 DU -0.0550941 3.91456 DUDX -875.751 817.174 4215.72 PRESSURE: 3409 -4410.77 -61.4814 -54.8108 -61.4814 -4422 26.2727 -54.8108 26.2727 -3879.16 GPRESSURE: 3409 -4404.18 -59.7066 -54.0386 -59.8847 -4411.23 26.1515 -52.6403 25.0132 -3871.66 ENERGY: 3409 2607.0464 3607.1888 5542.8567 9.3678 -91160.2002 2422.4172 0.0000 0.0000 0.0000 -76971.3233 0.0000 -76971.3233 -76971.3233 0.0000 -4237.3108 -4229.0247 329585.6008 -4237.3108 -4229.0247 LINE MINIMIZER BRACKET: DX 0.000424554 0.000362453 DU -0.193939 0.138845 DUDX -875.751 37.1524 817.174 PRESSURE: 3410 -4411.42 -61.4508 -54.8548 -61.4508 -4422.53 26.1555 -54.8548 26.1555 -3879.94 GPRESSURE: 3410 -4404.18 -59.691 -54.112 -59.7864 -4411.27 26.1067 -52.6871 24.9512 -3871.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2607.1942 3607.2493 5542.8570 9.3681 -91160.4084 2422.4121 0.0000 0.0000 0.0000 -76971.3276 0.0000 -76971.3276 -76971.3276 0.0000 -4237.9640 -4229.0580 329585.6008 -4237.9640 -4229.0580 LINE MINIMIZER BRACKET: DX 0.000382098 4.24554e-05 DU -0.198275 0.00433513 DUDX -875.751 -54.1859 37.1524 PRESSURE: 3411 -4411.32 -61.4577 -54.8444 -61.4577 -4422.44 26.1752 -54.8444 26.1752 -3879.8 GPRESSURE: 3411 -4404.19 -59.6952 -54.0966 -59.8053 -4411.27 26.1142 -52.6757 24.9612 -3871.71 ENERGY: 3411 2607.1684 3607.2388 5542.8569 9.3680 -91160.3737 2422.4130 0.0000 0.0000 0.0000 -76971.3285 0.0000 -76971.3285 -76971.3285 0.0000 -4237.8523 -4229.0540 329585.6008 -4237.8523 -4229.0540 LINE MINIMIZER BRACKET: DX 7.35937e-06 3.5096e-05 DU -0.000952882 0.00528802 DUDX -54.1859 -38.3578 37.1524 PRESSURE: 3412 -4411.26 -61.4582 -54.8426 -61.4582 -4422.39 26.1858 -54.8426 26.1858 -3879.73 GPRESSURE: 3412 -4404.19 -59.6946 -54.0922 -59.8111 -4411.26 26.1184 -52.6738 24.9672 -3871.7 ENERGY: 3412 2607.1559 3607.2337 5542.8569 9.3680 -91160.3550 2422.4134 0.0000 0.0000 0.0000 -76971.3271 0.0000 -76971.3271 -76971.3271 0.0000 -4237.7960 -4229.0499 329585.6008 -4237.7960 -4229.0499 LINE MINIMIZER BRACKET: DX 7.35937e-06 3.56081e-06 DU -0.000952882 0.00148654 DUDX -54.1859 -38.3578 -30.7027 PRESSURE: 3413 -4411.32 -61.4577 -54.8444 -61.4577 -4422.44 26.1752 -54.8444 26.1752 -3879.8 GPRESSURE: 3413 -4404.19 -59.6952 -54.0966 -59.8053 -4411.27 26.1142 -52.6757 24.9612 -3871.71 ENERGY: 3413 2607.1684 3607.2388 5542.8569 9.3680 -91160.3737 2422.4130 0.0000 0.0000 0.0000 -76971.3286 0.0000 -76971.3286 -76971.3286 0.0000 -4237.8523 -4229.0540 329585.6008 -4237.8523 -4229.0540 LINE MINIMIZER REDUCING GRADIENT FROM 2534.24 TO 2.53424 PRESSURE: 3414 -4388.55 -60.152 -55.9976 -60.152 -4396.63 27.6792 -55.9976 27.6792 -3861.46 GPRESSURE: 3414 -4402.94 -59.2917 -55.0988 -60.2629 -4407.44 26.8937 -54.0047 26.7132 -3871.09 ENERGY: 3414 2599.2391 3605.4661 5542.8473 9.3640 -91151.6303 2422.0831 0.0000 0.0000 0.0000 -76972.6307 0.0000 -76972.6307 -76972.6307 0.0000 -4215.5460 -4227.1547 329585.6008 -4215.5460 -4227.1547 PRESSURE: 3415 -4366.54 -58.929 -57.1476 -58.929 -4371.41 29.248 -57.1476 29.248 -3843.76 GPRESSURE: 3415 -4401.73 -58.9758 -56.1105 -60.8048 -4403.58 27.7211 -55.3418 28.5231 -3870.49 ENERGY: 3415 2592.3104 3604.0273 5542.8531 9.3803 -91142.8380 2421.8167 0.0000 0.0000 0.0000 -76972.4503 0.0000 -76972.4503 -76972.4503 0.0000 -4193.9028 -4225.2678 329585.6008 -4193.9028 -4225.2678 LINE MINIMIZER BRACKET: DX 0.000776356 0.000776356 DU -1.30214 0.180425 DUDX -2534.24 -720.295 1096.38 PRESSURE: 3416 -4380.12 -59.7016 -56.4608 -59.7016 -4387 28.2521 -56.4608 28.2521 -3854.65 GPRESSURE: 3416 -4402.46 -59.1835 -55.5087 -60.4806 -4405.95 27.1867 -54.537 27.3784 -3870.82 ENERGY: 3416 2596.5022 3604.8829 5542.8477 9.3677 -91148.2866 2421.9748 0.0000 0.0000 0.0000 -76972.7112 0.0000 -76972.7112 -76972.7112 0.0000 -4207.2562 -4226.4098 329585.6008 -4207.2562 -4226.4098 LINE MINIMIZER BRACKET: DX 0.000293486 0.00048287 DU -0.0804932 0.260918 DUDX -720.295 -33.9132 1096.38 PRESSURE: 3417 -4378.74 -59.6292 -56.5171 -59.6292 -4385.43 28.3466 -56.5171 28.3466 -3853.55 GPRESSURE: 3417 -4402.38 -59.1662 -55.5563 -60.5186 -4405.71 27.2344 -54.6053 27.4881 -3870.79 ENERGY: 3417 2596.0656 3604.7915 5542.8480 9.3686 -91147.7386 2421.9579 0.0000 0.0000 0.0000 -76972.7069 0.0000 -76972.7069 -76972.7069 0.0000 -4205.9047 -4226.2910 329585.6008 -4205.9047 -4226.2910 LINE MINIMIZER BRACKET: DX 0.000293486 4.8287e-05 DU -0.0804932 0.00424127 DUDX -720.295 -33.9132 79.0554 PRESSURE: 3418 -4379.93 -59.6893 -56.4657 -59.6893 -4386.79 28.2647 -56.4657 28.2647 -3854.51 GPRESSURE: 3418 -4402.45 -59.179 -55.5122 -60.4838 -4405.93 27.1927 -54.5435 27.3926 -3870.82 ENERGY: 3418 2596.4412 3604.8701 5542.8478 9.3679 -91148.2168 2421.9724 0.0000 0.0000 0.0000 -76972.7174 0.0000 -76972.7174 -76972.7174 0.0000 -4207.0753 -4226.4006 329585.6008 -4207.0753 -4226.4006 LINE MINIMIZER BRACKET: DX 6.72524e-06 4.15618e-05 DU -0.00623063 0.0104719 DUDX -33.9132 -18.1972 79.0554 PRESSURE: 3419 -4379.82 -59.6828 -56.4727 -59.6828 -4386.64 28.2755 -56.4727 28.2755 -3854.41 GPRESSURE: 3419 -4402.44 -59.1771 -55.5187 -60.4868 -4405.9 27.1992 -54.5518 27.4048 -3870.82 ENERGY: 3419 2596.4035 3604.8622 5542.8478 9.3679 -91148.1676 2421.9710 0.0000 0.0000 0.0000 -76972.7152 0.0000 -76972.7152 -76972.7152 0.0000 -4206.9567 -4226.3881 329585.6008 -4206.9567 -4226.3881 LINE MINIMIZER BRACKET: DX 6.72524e-06 4.15618e-06 DU -0.00623063 0.0021718 DUDX -33.9132 -18.1972 -8.4948 PRESSURE: 3420 -4379.93 -59.6893 -56.4657 -59.6893 -4386.79 28.2647 -56.4657 28.2647 -3854.51 GPRESSURE: 3420 -4402.45 -59.179 -55.5122 -60.4838 -4405.93 27.1927 -54.5435 27.3926 -3870.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2596.4412 3604.8701 5542.8478 9.3679 -91148.2167 2421.9724 0.0000 0.0000 0.0000 -76972.7174 0.0000 -76972.7174 -76972.7174 0.0000 -4207.0753 -4226.4006 329585.6008 -4207.0753 -4226.4006 LINE MINIMIZER REDUCING GRADIENT FROM 2565.08 TO 2.56508 PRESSURE: 3421 -4383.2 -58.7779 -57.2755 -58.7779 -4389.71 27.5803 -57.2755 27.5803 -3856.22 GPRESSURE: 3421 -4402.6 -58.6953 -56.495 -60.0605 -4406.61 27.0554 -54.9233 27.5497 -3868.46 ENERGY: 3421 2597.3281 3605.2219 5542.7895 9.3791 -91150.1968 2421.9866 0.0000 0.0000 0.0000 -76973.4917 0.0000 -76973.4917 -76973.4917 0.0000 -4209.7082 -4225.8883 329585.6008 -4209.7082 -4225.8883 PRESSURE: 3422 -4386.76 -57.837 -58.1336 -57.837 -4392.85 26.8583 -58.1336 26.8583 -3858.17 GPRESSURE: 3422 -4402.86 -58.1842 -57.5355 -59.6094 -4407.35 26.879 -55.3633 27.6615 -3866.18 ENERGY: 3422 2598.4559 3605.6499 5542.7344 9.3936 -91152.2381 2422.0166 0.0000 0.0000 0.0000 -76973.9876 0.0000 -76973.9876 -76973.9876 0.0000 -4212.5922 -4225.4642 329585.6008 -4212.5922 -4225.4642 PRESSURE: 3423 -4394.43 -56.0455 -59.7765 -56.0455 -4399.76 25.4012 -59.7765 25.4012 -3862.49 GPRESSURE: 3423 -4403.39 -57.2498 -59.562 -58.8023 -4408.99 26.5052 -56.1827 27.8623 -3861.57 ENERGY: 3423 2601.4353 3606.7343 5542.6340 9.4325 -91156.3128 2422.1253 0.0000 0.0000 0.0000 -76973.9515 0.0000 -76973.9515 -76973.9515 0.0000 -4218.8894 -4224.6501 329585.6008 -4218.8894 -4224.6501 LINE MINIMIZER BRACKET: DX 0.000377329 0.000754658 DU -0.495865 0.0361192 DUDX -1681.21 -796.368 976.691 PRESSURE: 3424 -4390.32 -57.0059 -58.9349 -57.0059 -4396.08 26.1721 -58.9349 26.1721 -3860.15 GPRESSURE: 3424 -4403.15 -57.7598 -58.5176 -59.2405 -4408.17 26.7059 -55.7727 27.7605 -3864.02 ENERGY: 3424 2599.7409 3606.1234 5542.6854 9.4103 -91154.1961 2422.0597 0.0000 0.0000 0.0000 -76974.1764 0.0000 -76974.1764 -76974.1764 0.0000 -4215.5155 -4225.1143 329585.6008 -4215.5155 -4225.1143 LINE MINIMIZER BRACKET: DX 0.000355937 0.000398721 DU -0.188806 0.224925 DUDX -796.368 39.3374 976.691 PRESSURE: 3425 -4389.98 -57.1003 -58.871 -57.1003 -4395.76 26.2566 -58.871 26.2566 -3859.93 GPRESSURE: 3425 -4403.14 -57.8139 -58.4353 -59.2881 -4408.1 26.7391 -55.7481 27.7664 -3864.23 ENERGY: 3425 2599.6027 3606.0730 5542.6902 9.4085 -91154.0076 2422.0547 0.0000 0.0000 0.0000 -76974.1784 0.0000 -76974.1784 -76974.1784 0.0000 -4215.2245 -4225.1569 329585.6008 -4215.2245 -4225.1569 LINE MINIMIZER BRACKET: DX 0.000320343 3.55937e-05 DU -0.190848 0.00204167 DUDX -796.368 -44.3578 39.3374 PRESSURE: 3426 -4390.05 -57.0874 -58.8824 -57.0874 -4395.83 26.2386 -58.8824 26.2386 -3859.99 GPRESSURE: 3426 -4403.14 -57.8094 -58.4509 -59.2849 -4408.12 26.7323 -55.7509 27.765 -3864.2 ENERGY: 3426 2599.6327 3606.0839 5542.6892 9.4089 -91154.0532 2422.0558 0.0000 0.0000 0.0000 -76974.1827 0.0000 -76974.1827 -76974.1827 0.0000 -4215.2931 -4225.1528 329585.6008 -4215.2931 -4225.1528 LINE MINIMIZER BRACKET: DX 7.76096e-06 2.78328e-05 DU -0.00426519 0.00630686 DUDX -44.3578 -26.119 39.3374 PRESSURE: 3427 -4390.08 -57.0807 -58.8886 -57.0807 -4395.86 26.2332 -58.8886 26.2332 -3860.01 GPRESSURE: 3427 -4403.14 -57.8059 -58.4584 -59.282 -4408.13 26.7309 -55.754 27.7658 -3864.18 ENERGY: 3427 2599.6434 3606.0879 5542.6888 9.4091 -91154.0679 2422.0562 0.0000 0.0000 0.0000 -76974.1826 0.0000 -76974.1826 -76974.1826 0.0000 -4215.3158 -4225.1495 329585.6008 -4215.3158 -4225.1495 LINE MINIMIZER BRACKET: DX 7.76096e-06 2.78328e-06 DU -0.00426519 0.00010413 DUDX -44.3578 -26.119 -19.5819 PRESSURE: 3428 -4390.05 -57.0874 -58.8824 -57.0874 -4395.83 26.2386 -58.8824 26.2386 -3859.99 GPRESSURE: 3428 -4403.14 -57.8093 -58.4509 -59.285 -4408.12 26.7323 -55.7509 27.765 -3864.2 ENERGY: 3428 2599.6327 3606.0839 5542.6892 9.4089 -91154.0532 2422.0558 0.0000 0.0000 0.0000 -76974.1827 0.0000 -76974.1827 -76974.1827 0.0000 -4215.2931 -4225.1528 329585.6008 -4215.2931 -4225.1528 LINE MINIMIZER REDUCING GRADIENT FROM 2480.59 TO 2.48059 PRESSURE: 3429 -4401.52 -57.4536 -58.626 -57.4536 -4407.45 26.2481 -58.626 26.2481 -3870.91 GPRESSURE: 3429 -4403.19 -58.463 -58.4566 -59.8327 -4409.41 26.7379 -55.5109 27.8424 -3865.62 ENERGY: 3429 2603.4344 3606.8303 5542.6072 9.4127 -91159.5037 2422.2476 0.0000 0.0000 0.0000 -76974.9715 0.0000 -76974.9715 -76974.9715 0.0000 -4226.6273 -4226.0740 329585.6008 -4226.6273 -4226.0740 PRESSURE: 3430 -4413.18 -57.849 -58.4248 -57.849 -4419.24 26.298 -58.4248 26.298 -3882.06 GPRESSURE: 3430 -4403.26 -59.1527 -58.5228 -60.4096 -4410.71 26.7747 -55.3325 27.9542 -3867.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2607.4118 3607.6355 5542.5287 9.4206 -91164.9846 2422.4552 0.0000 0.0000 0.0000 -76975.5327 0.0000 -76975.5327 -76975.5327 0.0000 -4238.1592 -4227.0368 329585.6008 -4238.1592 -4227.0368 PRESSURE: 3431 -4437 -58.6317 -57.9788 -58.6317 -4443.41 26.2804 -57.9788 26.2804 -3904.81 GPRESSURE: 3431 -4403.39 -60.5263 -58.6283 -61.558 -4413.47 26.7173 -54.9465 28.0432 -3870.17 ENERGY: 3431 2615.8946 3609.4230 5542.3821 9.4488 -91175.9711 2422.9181 0.0000 0.0000 0.0000 -76975.9046 0.0000 -76975.9046 -76975.9046 0.0000 -4261.7375 -4229.0097 329585.6008 -4261.7375 -4229.0097 PRESSURE: 3432 -4486.75 -60.2094 -56.9742 -60.2094 -4493.39 26.3888 -56.9742 26.3888 -3952.12 GPRESSURE: 3432 -4403.76 -63.2802 -58.7983 -63.8742 -4418.82 26.6873 -54.1366 28.315 -3876.26 ENERGY: 3432 2634.9799 3613.7056 5542.1301 9.5543 -91197.8740 2424.0401 0.0000 0.0000 0.0000 -76973.4640 0.0000 -76973.4640 -76973.4640 0.0000 -4310.7522 -4232.9447 329585.6008 -4310.7522 -4232.9447 LINE MINIMIZER BRACKET: DX 0.000755593 0.00151119 DU -0.371885 2.44056 DUDX -1147.71 189.268 2880.55 PRESSURE: 3433 -4433.66 -58.525 -58.0262 -58.525 -4439.99 26.2698 -58.0262 26.2698 -3901.57 GPRESSURE: 3433 -4403.37 -60.337 -58.5965 -61.4002 -4413.07 26.7148 -54.9847 28.0196 -3869.71 ENERGY: 3433 2614.6744 3609.1607 5542.4016 9.4439 -91174.4295 2422.8499 0.0000 0.0000 0.0000 -76975.8990 0.0000 -76975.8990 -76975.8990 0.0000 -4258.4059 -4228.7165 329585.6008 -4258.4059 -4228.7165 LINE MINIMIZER BRACKET: DX 0.000104931 0.00151119 DU -0.00557706 2.44056 DUDX 3.46487 189.268 2880.55 PRESSURE: 3434 -4437 -58.6317 -57.9788 -58.6317 -4443.41 26.2804 -57.9788 26.2804 -3904.81 GPRESSURE: 3434 -4403.39 -60.5262 -58.6283 -61.558 -4413.47 26.7173 -54.9465 28.0432 -3870.17 ENERGY: 3434 2615.8946 3609.4230 5542.3821 9.4488 -91175.9711 2422.9181 0.0000 0.0000 0.0000 -76975.9046 0.0000 -76975.9046 -76975.9046 0.0000 -4261.7375 -4229.0097 329585.6008 -4261.7375 -4229.0097 LINE MINIMIZER REDUCING GRADIENT FROM 2963.99 TO 2.96399 PRESSURE: 3435 -4423.81 -58.2575 -58.628 -58.2575 -4430.75 28.1574 -58.628 28.1574 -3890.84 GPRESSURE: 3435 -4399.61 -60.6571 -59.2128 -62.4356 -4411.48 28.2466 -56.4301 29.3639 -3868.3 ENERGY: 3435 2611.7292 3608.6037 5542.2447 9.4304 -91171.8281 2422.6790 0.0000 0.0000 0.0000 -76977.1411 0.0000 -76977.1411 -76977.1411 0.0000 -4248.4643 -4226.4650 329585.6008 -4248.4643 -4226.4650 PRESSURE: 3436 -4411.71 -57.9705 -59.156 -57.9705 -4419.04 30.1163 -59.156 30.1163 -3877.77 GPRESSURE: 3436 -4396.07 -60.8778 -59.7248 -63.4054 -4409.67 29.8222 -57.8375 30.7321 -3866.58 ENERGY: 3436 2608.4278 3608.0598 5542.1238 9.4314 -91167.8194 2422.5191 0.0000 0.0000 0.0000 -76977.2575 0.0000 -76977.2575 -76977.2575 0.0000 -4236.1719 -4224.1088 329585.6008 -4236.1719 -4224.1088 PRESSURE: 3437 -4390.16 -57.2361 -60.0401 -57.2361 -4398.19 33.8966 -60.0401 33.8966 -3853.96 GPRESSURE: 3437 -4389.09 -61.1919 -60.7357 -65.2161 -4406.33 32.7282 -60.6584 33.2299 -3863.18 ENERGY: 3437 2604.4242 3607.7978 5541.9312 9.4917 -91159.8459 2422.4442 0.0000 0.0000 0.0000 -76973.7567 0.0000 -76973.7567 -76973.7567 0.0000 -4214.1037 -4219.5340 329585.6008 -4214.1037 -4219.5340 LINE MINIMIZER BRACKET: DX 0.00065314 0.00130628 DU -0.116461 3.5008 DUDX -1091.61 785.136 4560.67 PRESSURE: 3438 -4416.49 -58.0931 -58.9568 -58.0931 -4423.69 29.3422 -58.9568 29.3422 -3882.91 GPRESSURE: 3438 -4397.46 -60.7923 -59.5265 -63.0142 -4410.38 29.209 -57.2763 30.2026 -3867.2 ENERGY: 3438 2609.6686 3608.2482 5542.1711 9.4287 -91169.4091 2422.5746 0.0000 0.0000 0.0000 -76977.3179 0.0000 -76977.3179 -76977.3179 0.0000 -4241.0299 -4225.0136 329585.6008 -4241.0299 -4225.0136 LINE MINIMIZER BRACKET: DX 0.00038701 0.00026613 DU -0.176879 0.0604178 DUDX -1091.61 19.944 785.136 PRESSURE: 3439 -4417.2 -58.1099 -58.9266 -58.1099 -4424.35 29.2266 -58.9266 29.2266 -3883.69 GPRESSURE: 3439 -4397.68 -60.7786 -59.4967 -62.9573 -4410.45 29.1174 -57.1925 30.1218 -3867.31 ENERGY: 3439 2609.8610 3608.2794 5542.1782 9.4286 -91169.6415 2422.5838 0.0000 0.0000 0.0000 -76977.3106 0.0000 -76977.3106 -76977.3106 0.0000 -4241.7492 -4225.1469 329585.6008 -4241.7492 -4225.1469 LINE MINIMIZER BRACKET: DX 3.8701e-05 0.00026613 DU -0.00738799 0.0604178 DUDX -91.1929 19.944 785.136 PRESSURE: 3440 -4416.56 -58.0957 -58.95 -58.0957 -4423.76 29.3319 -58.95 29.3319 -3882.99 GPRESSURE: 3440 -4397.49 -60.7917 -59.5198 -63.0095 -4410.39 29.2009 -57.2643 30.1957 -3867.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2609.6877 3608.2513 5542.1718 9.4287 -91169.4358 2422.5755 0.0000 0.0000 0.0000 -76977.3208 0.0000 -76977.3208 -76977.3208 0.0000 -4241.1057 -4225.0310 329585.6008 -4241.1057 -4225.0310 LINE MINIMIZER BRACKET: DX 3.48309e-05 3.8701e-06 DU -0.0102746 0.00288662 DUDX -91.1929 8.82405 19.944 PRESSURE: 3441 -4416.63 -58.097 -58.947 -58.097 -4423.82 29.3254 -58.947 29.3254 -3883.07 GPRESSURE: 3441 -4397.51 -60.7903 -59.5168 -63.0042 -4410.4 29.1969 -57.2563 30.1926 -3867.23 ENERGY: 3441 2609.7049 3608.2541 5542.1724 9.4287 -91169.4596 2422.5763 0.0000 0.0000 0.0000 -76977.3232 0.0000 -76977.3232 -76977.3232 0.0000 -4241.1738 -4225.0465 329585.6008 -4241.1738 -4225.0465 LINE MINIMIZER BRACKET: DX 3.13478e-05 3.48309e-06 DU -0.0126131 0.00233849 DUDX -91.1929 -1.17046 8.82405 LINE MINIMIZER REDUCING GRADIENT FROM 2426.4 TO 2.4264 PRESSURE: 3442 -4385.92 -57.5897 -58.2603 -57.5897 -4391.54 28.1229 -58.2603 28.1229 -3848.33 GPRESSURE: 3442 -4396.86 -59.5473 -57.8186 -62.5761 -4405.97 28.174 -56.195 28.598 -3861.19 ENERGY: 3442 2599.3799 3605.9694 5542.1177 9.3628 -91157.4660 2422.1035 0.0000 0.0000 0.0000 -76978.5327 0.0000 -76978.5327 -76978.5327 0.0000 -4208.5993 -4221.3410 329585.6008 -4208.5993 -4221.3410 PRESSURE: 3443 -4355.79 -57.0632 -57.6225 -57.0632 -4359.93 26.9282 -57.6225 26.9282 -3814.1 GPRESSURE: 3443 -4396.13 -58.2966 -56.1931 -62.1294 -4401.62 27.1252 -55.2169 26.9831 -3855.07 ENERGY: 3443 2590.0476 3603.9486 5542.0763 9.3104 -91145.3972 2421.6916 0.0000 0.0000 0.0000 -76978.3226 0.0000 -76978.3226 -76978.3226 0.0000 -4176.6039 -4217.6045 329585.6008 -4176.6039 -4217.6045 LINE MINIMIZER BRACKET: DX 0.00074443 0.00074443 DU -1.20948 0.210022 DUDX -2426.4 -652.734 1120.88 PRESSURE: 3444 -4375.31 -57.3994 -58.0326 -57.3994 -4380.37 27.7033 -58.0326 27.7033 -3836.28 GPRESSURE: 3444 -4396.59 -59.1025 -57.2429 -62.4124 -4404.39 27.8086 -55.8424 28.0352 -3859.02 ENERGY: 3444 2596.0092 3605.2340 5542.1018 9.3430 -91153.2261 2421.9527 0.0000 0.0000 0.0000 -76978.5854 0.0000 -76978.5854 -76978.5854 0.0000 -4197.3224 -4219.9988 329585.6008 -4197.3224 -4219.9988 LINE MINIMIZER BRACKET: DX 0.000259887 0.000484544 DU -0.0527654 0.262788 DUDX -652.734 -33.4703 1120.88 PRESSURE: 3445 -4373.32 -57.3687 -57.994 -57.3687 -4378.28 27.6333 -57.994 27.6333 -3834.03 GPRESSURE: 3445 -4396.51 -59.0241 -57.1392 -62.387 -4404.07 27.7482 -55.7811 27.9375 -3858.6 ENERGY: 3445 2595.3941 3605.1004 5542.0990 9.3395 -91152.4187 2421.9255 0.0000 0.0000 0.0000 -76978.5603 0.0000 -76978.5603 -76978.5603 0.0000 -4195.2091 -4219.7298 329585.6008 -4195.2091 -4219.7298 LINE MINIMIZER BRACKET: DX 0.000259887 4.84544e-05 DU -0.0527654 0.0250774 DUDX -652.734 -33.4703 81.9261 PRESSURE: 3446 -4375.11 -57.3915 -58.0296 -57.3915 -4380.17 27.6965 -58.0296 27.6965 -3836.05 GPRESSURE: 3446 -4396.58 -59.0899 -57.2331 -62.4051 -4404.36 27.8029 -55.8363 28.0257 -3858.98 ENERGY: 3446 2595.9475 3605.2206 5542.1015 9.3426 -91153.1458 2421.9500 0.0000 0.0000 0.0000 -76978.5836 0.0000 -76978.5836 -76978.5836 0.0000 -4197.1114 -4219.9725 329585.6008 -4197.1114 -4219.9725 LINE MINIMIZER BRACKET: DX 0.000259887 4.84544e-06 DU -0.0527654 0.0017879 DUDX -652.734 -33.4703 -21.9317 PRESSURE: 3447 -4375.31 -57.3994 -58.0326 -57.3994 -4380.37 27.7033 -58.0326 27.7033 -3836.28 GPRESSURE: 3447 -4396.59 -59.1025 -57.2429 -62.4124 -4404.39 27.8086 -55.8424 28.0352 -3859.02 ENERGY: 3447 2596.0092 3605.2340 5542.1018 9.3430 -91153.2261 2421.9527 0.0000 0.0000 0.0000 -76978.5854 0.0000 -76978.5854 -76978.5854 0.0000 -4197.3224 -4219.9988 329585.6008 -4197.3224 -4219.9988 LINE MINIMIZER REDUCING GRADIENT FROM 2606.25 TO 2.60625 PRESSURE: 3448 -4375.77 -57.3977 -57.7861 -57.3977 -4380.68 28.3168 -57.7861 28.3168 -3839.99 GPRESSURE: 3448 -4397.83 -58.2559 -57.0862 -61.6501 -4404.29 28.0945 -55.8731 28.3976 -3862.89 ENERGY: 3448 2595.7555 3605.1422 5542.0866 9.3122 -91153.7623 2422.1084 0.0000 0.0000 0.0000 -76979.3575 0.0000 -76979.3575 -76979.3575 0.0000 -4198.8109 -4221.6686 329585.6008 -4198.8109 -4221.6686 PRESSURE: 3449 -4376.41 -57.3932 -57.4611 -57.3932 -4381.13 28.9226 -57.4611 28.9226 -3843.89 GPRESSURE: 3449 -4399.09 -57.4056 -56.864 -60.8858 -4404.2 28.3613 -55.8263 28.7384 -3866.8 ENERGY: 3449 2595.7045 3605.1179 5542.0752 9.2864 -91154.3068 2422.2799 0.0000 0.0000 0.0000 -76979.8430 0.0000 -76979.8430 -76979.8430 0.0000 -4200.4750 -4223.3609 329585.6008 -4200.4750 -4223.3609 PRESSURE: 3450 -4378.2 -57.354 -56.8476 -57.354 -4382.4 30.2477 -56.8476 30.2477 -3852.23 GPRESSURE: 3450 -4401.64 -55.6817 -56.4646 -59.3351 -4403.93 28.9776 -55.7884 29.5042 -3874.72 TIMING: 3450 CPU: 34.746, 0.00967104/step Wall: 34.746, 0.00967102/step, 0.00147752 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450 2596.2113 3605.2719 5542.0632 9.2495 -91155.3773 2422.6703 0.0000 0.0000 0.0000 -76979.9111 0.0000 -76979.9111 -76979.9111 0.0000 -4204.2788 -4226.7643 329585.6008 -4204.2788 -4226.7643 PRESSURE: 3451 -4384.02 -57.3869 -55.5129 -57.3869 -4387.12 32.9843 -55.5129 32.9843 -3871.08 GPRESSURE: 3451 -4407.04 -52.3543 -55.6415 -56.356 -4403.79 30.1729 -55.689 31.006 -3890.9 ENERGY: 3451 2599.6661 3606.3905 5542.0834 9.2354 -91157.6875 2423.6450 0.0000 0.0000 0.0000 -76976.6671 0.0000 -76976.6671 -76976.6671 0.0000 -4214.0726 -4233.9104 329585.6008 -4214.0726 -4233.9104 LINE MINIMIZER BRACKET: DX 0.000706254 0.00141251 DU -0.0680574 3.24391 DUDX -973.122 662.872 3949.54 PRESSURE: 3452 -4377.3 -57.3597 -57.0993 -57.3597 -4381.71 29.6617 -57.0993 29.6617 -3848.5 GPRESSURE: 3452 -4400.49 -56.4237 -56.6202 -60.0015 -4403.98 28.7056 -55.7857 29.1655 -3871.25 ENERGY: 3452 2595.8902 3605.1714 5542.0666 9.2632 -91154.8821 2422.4920 0.0000 0.0000 0.0000 -76979.9986 0.0000 -76979.9986 -76979.9986 0.0000 -4202.5041 -4225.2393 329585.6008 -4202.5041 -4225.2393 LINE MINIMIZER BRACKET: DX 0.000397947 0.000308308 DU -0.155613 0.0875556 DUDX -973.122 -51.5953 662.872 PRESSURE: 3453 -4377.38 -57.3492 -57.0832 -57.3492 -4381.79 29.7327 -57.0832 29.7327 -3848.84 GPRESSURE: 3453 -4400.6 -56.3393 -56.6132 -59.9255 -4403.99 28.7458 -55.7955 29.2118 -3871.57 ENERGY: 3453 2595.9153 3605.1792 5542.0662 9.2616 -91154.9250 2422.5093 0.0000 0.0000 0.0000 -76979.9934 0.0000 -76979.9934 -76979.9934 0.0000 -4202.6680 -4225.3831 329585.6008 -4202.6680 -4225.3831 LINE MINIMIZER BRACKET: DX 0.000397947 3.08308e-05 DU -0.155613 0.0052427 DUDX -973.122 -51.5953 19.8474 PRESSURE: 3454 -4377.31 -57.3616 -57.0961 -57.3616 -4381.72 29.6725 -57.0961 29.6725 -3848.54 GPRESSURE: 3454 -4400.5 -56.4171 -56.6179 -59.9959 -4403.98 28.7129 -55.7858 29.1734 -3871.28 ENERGY: 3454 2595.8930 3605.1723 5542.0666 9.2630 -91154.8848 2422.4940 0.0000 0.0000 0.0000 -76979.9959 0.0000 -76979.9959 -76979.9959 0.0000 -4202.5204 -4225.2533 329585.6008 -4202.5204 -4225.2533 LINE MINIMIZER BRACKET: DX 0.000397947 3.58847e-06 DU -0.155613 0.00273798 DUDX -973.122 -51.5953 -43.2579 PRESSURE: 3455 -4377.3 -57.3597 -57.0993 -57.3597 -4381.71 29.6617 -57.0993 29.6617 -3848.5 GPRESSURE: 3455 -4400.49 -56.4237 -56.6202 -60.0015 -4403.98 28.7056 -55.7857 29.1655 -3871.25 ENERGY: 3455 2595.8902 3605.1714 5542.0666 9.2632 -91154.8821 2422.4920 0.0000 0.0000 0.0000 -76979.9986 0.0000 -76979.9986 -76979.9986 0.0000 -4202.5040 -4225.2393 329585.6008 -4202.5040 -4225.2393 LINE MINIMIZER REDUCING GRADIENT FROM 2665.11 TO 2.66511 PRESSURE: 3456 -4411.45 -59.3516 -56.1193 -59.3516 -4420.38 29.419 -56.1193 29.419 -3877.79 GPRESSURE: 3456 -4404.31 -57.3095 -57.0542 -60.6196 -4412.22 27.6919 -56.7793 27.876 -3872.65 ENERGY: 3456 2605.7187 3607.5253 5542.0533 9.2705 -91169.3752 2423.4961 0.0000 0.0000 0.0000 -76981.3113 0.0000 -76981.3113 -76981.3113 0.0000 -4236.5394 -4229.7259 329585.6008 -4236.5394 -4229.7259 PRESSURE: 3457 -4446.34 -61.3214 -55.0151 -61.3214 -4459.72 29.2126 -55.0151 29.2126 -3907.71 GPRESSURE: 3457 -4408.21 -58.1833 -57.4145 -61.2226 -4420.51 26.6619 -57.6936 26.5713 -3874.05 ENERGY: 3457 2616.3445 3610.1350 5542.0541 9.2956 -91183.8814 2424.5654 0.0000 0.0000 0.0000 -76981.4867 0.0000 -76981.4867 -76981.4867 0.0000 -4271.2564 -4234.2550 329585.6008 -4271.2564 -4234.2550 PRESSURE: 3458 -4517.95 -65.1803 -52.7035 -65.1803 -4540.43 28.8749 -52.7035 28.8749 -3969.63 GPRESSURE: 3458 -4415.87 -59.8978 -58.1597 -62.3931 -4437.26 24.5281 -59.5731 23.8897 -3876.97 ENERGY: 3458 2640.0039 3616.1218 5542.0975 9.3989 -91212.8779 2426.9030 0.0000 0.0000 0.0000 -76978.3528 0.0000 -76978.3528 -76978.3528 0.0000 -4342.6694 -4243.3656 329585.6008 -4342.6694 -4243.3656 LINE MINIMIZER BRACKET: DX 0.000691354 0.00138271 DU -0.175434 3.13392 DUDX -1045.13 580.423 3854.85 PRESSURE: 3459 -4434.15 -60.6519 -55.4191 -60.6519 -4445.99 29.3067 -55.4191 29.3067 -3897.26 GPRESSURE: 3459 -4406.88 -57.8915 -57.3056 -61.0251 -4417.65 27.047 -57.3896 27.0541 -3873.59 ENERGY: 3459 2612.5571 3609.1981 5542.0522 9.2849 -91178.8598 2424.1860 0.0000 0.0000 0.0000 -76981.5816 0.0000 -76981.5816 -76981.5816 0.0000 -4259.1323 -4232.7056 329585.6008 -4259.1323 -4232.7056 LINE MINIMIZER BRACKET: DX 0.000450831 0.000240523 DU -0.270281 0.0948473 DUDX -1045.13 14.1295 580.423 PRESSURE: 3460 -4431.85 -60.5149 -55.4818 -60.5149 -4443.39 29.3293 -55.4818 29.3293 -3895.26 GPRESSURE: 3460 -4406.6 -57.8258 -57.2728 -60.9787 -4417.08 27.1241 -57.3198 27.1477 -3873.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2611.8580 3609.0259 5542.0521 9.2831 -91177.8893 2424.1157 0.0000 0.0000 0.0000 -76981.5545 0.0000 -76981.5545 -76981.5545 0.0000 -4256.8345 -4232.3816 329585.6008 -4256.8345 -4232.3816 LINE MINIMIZER BRACKET: DX 4.50831e-05 0.000240523 DU -0.0270223 0.0948473 DUDX -91.8974 14.1295 580.423 PRESSURE: 3461 -4433.92 -60.6395 -55.4237 -60.6395 -4445.74 29.3107 -55.4237 29.3107 -3897.06 GPRESSURE: 3461 -4406.85 -57.8863 -57.3009 -61.0219 -4417.6 27.0561 -57.3816 27.0653 -3873.57 ENERGY: 3461 2612.4871 3609.1808 5542.0522 9.2847 -91178.7635 2424.1789 0.0000 0.0000 0.0000 -76981.5798 0.0000 -76981.5798 -76981.5798 0.0000 -4258.9032 -4232.6741 329585.6008 -4258.9032 -4232.6741 LINE MINIMIZER BRACKET: DX 4.50831e-06 0.000240523 DU -0.00174785 0.0948473 DUDX 3.53386 14.1295 580.423 PRESSURE: 3462 -4434.15 -60.6519 -55.4191 -60.6519 -4445.99 29.3067 -55.4191 29.3067 -3897.26 GPRESSURE: 3462 -4406.88 -57.8915 -57.3056 -61.0251 -4417.65 27.047 -57.3896 27.0541 -3873.59 ENERGY: 3462 2612.5571 3609.1981 5542.0522 9.2849 -91178.8599 2424.1860 0.0000 0.0000 0.0000 -76981.5816 0.0000 -76981.5816 -76981.5816 0.0000 -4259.1323 -4232.7056 329585.6008 -4259.1323 -4232.7056 LINE MINIMIZER REDUCING GRADIENT FROM 2452.07 TO 2.45207 PRESSURE: 3463 -4435.2 -61.3627 -54.8716 -61.3627 -4443.64 28.2873 -54.8716 28.2873 -3897.13 GPRESSURE: 3463 -4407.09 -59.0644 -56.3666 -61.2626 -4414.59 27.0499 -56.5172 26.3832 -3872.37 ENERGY: 3463 2612.3812 3609.3499 5542.0419 9.3366 -91180.3613 2424.5062 0.0000 0.0000 0.0000 -76982.7454 0.0000 -76982.7454 -76982.7454 0.0000 -4258.6608 -4231.3533 329585.6008 -4258.6608 -4231.3533 PRESSURE: 3464 -4436.95 -62.1125 -54.3218 -62.1125 -4442.08 27.4043 -54.3218 27.4043 -3897.76 GPRESSURE: 3464 -4407.38 -60.2872 -55.4572 -61.5487 -4411.73 27.1391 -55.679 25.7966 -3871.32 ENERGY: 3464 2612.8735 3609.7407 5542.0432 9.4020 -91181.9606 2424.8858 0.0000 0.0000 0.0000 -76983.0155 0.0000 -76983.0155 -76983.0155 0.0000 -4258.9283 -4230.1428 329585.6008 -4258.9283 -4230.1428 PRESSURE: 3465 -4442.44 -63.5336 -52.9927 -63.5336 -4440.79 25.715 -52.9927 25.715 -3900.98 GPRESSURE: 3465 -4408.12 -62.6915 -53.5149 -62.0817 -4406.13 27.2434 -53.8808 24.5513 -3869.37 ENERGY: 3465 2615.8683 3611.2392 5542.0802 9.5731 -91185.2193 2425.8260 0.0000 0.0000 0.0000 -76980.6326 0.0000 -76980.6326 -76980.6326 0.0000 -4261.4030 -4227.8716 329585.6008 -4261.4030 -4227.8716 LINE MINIMIZER BRACKET: DX 0.000701625 0.00140325 DU -0.270046 2.38288 DUDX -1070.28 313.283 3091.5 PRESSURE: 3466 -4436.53 -61.9505 -54.4476 -61.9505 -4442.37 27.5928 -54.4476 27.5928 -3897.56 GPRESSURE: 3466 -4407.34 -60.0176 -55.6621 -61.4895 -4412.36 27.1141 -55.8651 25.9227 -3871.55 ENERGY: 3466 2612.7048 3609.6322 5542.0419 9.3861 -91181.6057 2424.7955 0.0000 0.0000 0.0000 -76983.0451 0.0000 -76983.0451 -76983.0451 0.0000 -4258.8186 -4230.4169 329585.6008 -4258.8186 -4230.4169 LINE MINIMIZER BRACKET: DX 0.000544208 0.000157417 DU -0.299682 0.0296358 DUDX -1070.28 2.58162 313.283 PRESSURE: 3467 -4436.39 -61.8781 -54.4878 -61.8781 -4442.49 27.6474 -54.4878 27.6474 -3897.49 GPRESSURE: 3467 -4407.33 -59.9094 -55.7303 -61.4535 -4412.59 27.0938 -55.9262 25.9548 -3871.62 ENERGY: 3467 2612.6544 3609.5975 5542.0416 9.3808 -91181.4839 2424.7649 0.0000 0.0000 0.0000 -76983.0447 0.0000 -76983.0447 -76983.0447 0.0000 -4258.7890 -4230.5129 329585.6008 -4258.7890 -4230.5129 LINE MINIMIZER BRACKET: DX 5.44208e-05 0.000157417 DU -0.00040233 0.0296358 DUDX -104.762 2.58162 313.283 PRESSURE: 3468 -4436.5 -61.9397 -54.4554 -61.9397 -4442.38 27.5978 -54.4554 27.5978 -3897.54 GPRESSURE: 3468 -4407.33 -60.002 -55.6741 -61.4831 -4412.39 27.1093 -55.876 25.9247 -3871.55 ENERGY: 3468 2612.6981 3609.6277 5542.0419 9.3854 -91181.5845 2424.7915 0.0000 0.0000 0.0000 -76983.0400 0.0000 -76983.0400 -76983.0400 0.0000 -4258.8082 -4230.4229 329585.6008 -4258.8082 -4230.4229 LINE MINIMIZER BRACKET: DX 7.0426e-06 0.000157417 DU -0.0051467 0.0296358 DUDX -11.3142 2.58162 313.283 PRESSURE: 3469 -4436.52 -61.9501 -54.4487 -61.9501 -4442.37 27.5928 -54.4487 27.5928 -3897.56 GPRESSURE: 3469 -4407.34 -60.0167 -55.6636 -61.4895 -4412.36 27.1133 -55.8666 25.9225 -3871.55 ENERGY: 3469 2612.7041 3609.6318 5542.0419 9.3861 -91181.6031 2424.7951 0.0000 0.0000 0.0000 -76983.0442 0.0000 -76983.0442 -76983.0442 0.0000 -4258.8171 -4230.4171 329585.6008 -4258.8171 -4230.4171 LINE MINIMIZER BRACKET: DX 7.0426e-07 0.000157417 DU -0.000925046 0.0296358 DUDX 1.1898 2.58162 313.283 PRESSURE: 3470 -4436.53 -61.9505 -54.4476 -61.9505 -4442.37 27.5928 -54.4476 27.5928 -3897.56 GPRESSURE: 3470 -4407.34 -60.0176 -55.6621 -61.4895 -4412.36 27.1141 -55.8651 25.9227 -3871.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2612.7048 3609.6322 5542.0419 9.3861 -91181.6057 2424.7955 0.0000 0.0000 0.0000 -76983.0451 0.0000 -76983.0451 -76983.0451 0.0000 -4258.8186 -4230.4169 329585.6008 -4258.8186 -4230.4169 LINE MINIMIZER REDUCING GRADIENT FROM 2326.84 TO 2.32684 PRESSURE: 3471 -4404.39 -63.8864 -54.5133 -63.8864 -4410.83 26.5827 -54.5133 26.5827 -3870.15 GPRESSURE: 3471 -4406.38 -63.4266 -55.6406 -63.0222 -4411.62 26.9653 -55.606 26.2311 -3872.73 ENERGY: 3471 2602.7721 3607.0992 5541.9770 9.4358 -91170.4498 2424.9543 0.0000 0.0000 0.0000 -76984.2113 0.0000 -76984.2113 -76984.2113 0.0000 -4228.4580 -4230.2424 329585.6008 -4228.4580 -4230.2424 PRESSURE: 3472 -4373.03 -65.8365 -54.5126 -65.8365 -4379.97 25.6054 -54.5126 25.6054 -3843.35 GPRESSURE: 3472 -4405.61 -66.8563 -55.5884 -64.5767 -4411 26.7982 -55.3119 26.5228 -3873.97 ENERGY: 3472 2593.4624 3604.7769 5541.9227 9.5024 -91159.3778 2425.1660 0.0000 0.0000 0.0000 -76984.5474 0.0000 -76984.5474 -76984.5474 0.0000 -4198.7808 -4230.1953 329585.6008 -4198.7808 -4230.1953 PRESSURE: 3473 -4311.9 -69.7343 -54.5016 -69.7343 -4320.11 23.8045 -54.5016 23.8045 -3791.79 GPRESSURE: 3473 -4404 -73.7279 -55.5525 -67.7046 -4409.97 26.5014 -54.8224 27.1321 -3876.84 ENERGY: 3473 2576.7096 3600.7654 5541.8459 9.6868 -91137.3083 2425.7502 0.0000 0.0000 0.0000 -76982.5503 0.0000 -76982.5503 -76982.5503 0.0000 -4141.2667 -4230.2688 329585.6008 -4141.2667 -4230.2688 LINE MINIMIZER BRACKET: DX 0.00070977 0.00141954 DU -0.336081 1.9971 DUDX -1067.78 190.753 2710.99 PRESSURE: 3474 -4377.47 -65.5498 -54.5146 -65.5498 -4384.36 25.7391 -54.5146 25.7391 -3847.16 GPRESSURE: 3474 -4405.7 -66.3556 -55.5947 -64.3463 -4411.09 26.8188 -55.3515 26.4765 -3873.78 ENERGY: 3474 2594.7609 3605.0974 5541.9299 9.4917 -91160.9596 2425.1323 0.0000 0.0000 0.0000 -76984.5474 0.0000 -76984.5474 -76984.5474 0.0000 -4202.9966 -4230.1908 329585.6008 -4202.9966 -4230.1908 LINE MINIMIZER BRACKET: DX 0.000101911 0.00141954 DU -8.62364e-06 1.9971 DUDX 10.1818 190.753 2710.99 PRESSURE: 3475 -4373.03 -65.8365 -54.5126 -65.8365 -4379.97 25.6054 -54.5126 25.6054 -3843.35 GPRESSURE: 3475 -4405.61 -66.8563 -55.5884 -64.5767 -4411 26.7982 -55.3119 26.5228 -3873.97 ENERGY: 3475 2593.4624 3604.7769 5541.9227 9.5024 -91159.3779 2425.1660 0.0000 0.0000 0.0000 -76984.5474 0.0000 -76984.5474 -76984.5474 0.0000 -4198.7808 -4230.1953 329585.6008 -4198.7808 -4230.1953 LINE MINIMIZER REDUCING GRADIENT FROM 2995.79 TO 2.99579 PRESSURE: 3476 -4369.3 -64.6932 -54.0868 -64.6932 -4377.58 24.0084 -54.0868 24.0084 -3831.57 GPRESSURE: 3476 -4404.04 -66.2808 -55.4663 -62.7441 -4410.1 24.755 -55.9207 24.9703 -3864.57 ENERGY: 3476 2593.6610 3604.5205 5541.8490 9.5183 -91161.1176 2425.7880 0.0000 0.0000 0.0000 -76985.7808 0.0000 -76985.7808 -76985.7808 0.0000 -4192.8176 -4226.2374 329585.6008 -4192.8176 -4226.2374 PRESSURE: 3477 -4366.52 -63.5307 -53.4838 -63.5307 -4376.02 22.5297 -53.4838 22.5297 -3820.73 GPRESSURE: 3477 -4402.69 -65.6872 -55.212 -60.8905 -4409.27 22.7591 -56.4069 23.4719 -3855.36 ENERGY: 3477 2594.6598 3604.4991 5541.7906 9.5563 -91162.9535 2426.4774 0.0000 0.0000 0.0000 -76985.9704 0.0000 -76985.9704 -76985.9704 0.0000 -4187.7549 -4222.4399 329585.6008 -4187.7549 -4222.4399 PRESSURE: 3478 -4363.15 -61.3063 -52.0585 -61.3063 -4375.05 19.8136 -52.0585 19.8136 -3801.39 GPRESSURE: 3478 -4400.02 -64.6252 -54.6272 -57.3088 -4407.58 18.82 -57.3172 20.5235 -3836.98 ENERGY: 3478 2599.0692 3605.1614 5541.7192 9.6981 -91166.5178 2428.0640 0.0000 0.0000 0.0000 -76982.8058 0.0000 -76982.8058 -76982.8058 0.0000 -4179.8629 -4214.8604 329585.6008 -4179.8629 -4214.8604 LINE MINIMIZER BRACKET: DX 0.000593821 0.00118764 DU -0.189538 3.16453 DUDX -1126.59 747.198 4520.39 PRESSURE: 3479 -4367.41 -63.9442 -53.7128 -63.9442 -4376.45 23.0335 -53.7128 23.0335 -3824.41 GPRESSURE: 3479 -4403.17 -65.9008 -55.3139 -61.5468 -4409.54 23.4521 -56.2491 23.9898 -3858.55 ENERGY: 3479 2594.2187 3604.4798 5541.8093 9.5405 -91162.2996 2426.2281 0.0000 0.0000 0.0000 -76986.0232 0.0000 -76986.0232 -76986.0232 0.0000 -4189.4263 -4223.7526 329585.6008 -4189.4263 -4223.7526 LINE MINIMIZER BRACKET: DX 0.00038578 0.000208041 DU -0.24234 0.0528022 DUDX -1126.59 90.0922 747.198 PRESSURE: 3480 -4367.58 -64.0148 -53.749 -64.0148 -4376.55 23.1423 -53.749 23.1423 -3825.13 GPRESSURE: 3480 -4403.25 -65.9349 -55.3269 -61.6624 -4409.59 23.5961 -56.2143 24.0999 -3859.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2594.1477 3604.4795 5541.8130 9.5378 -91162.1872 2426.1828 0.0000 0.0000 0.0000 -76986.0264 0.0000 -76986.0264 -76986.0264 0.0000 -4189.7573 -4224.0063 329585.6008 -4189.7573 -4224.0063 LINE MINIMIZER BRACKET: DX 0.000347202 3.8578e-05 DU -0.245605 0.0032651 DUDX -1126.59 -31.6357 90.0922 PRESSURE: 3481 -4367.56 -64.0039 -53.7435 -64.0039 -4376.54 23.1284 -53.7435 23.1284 -3825.04 GPRESSURE: 3481 -4403.24 -65.9291 -55.3246 -61.6456 -4409.59 23.5773 -56.2185 24.0859 -3859.09 ENERGY: 3481 2594.1572 3604.4794 5541.8125 9.5382 -91162.2029 2426.1890 0.0000 0.0000 0.0000 -76986.0266 0.0000 -76986.0266 -76986.0266 0.0000 -4189.7125 -4223.9720 329585.6008 -4189.7125 -4223.9720 LINE MINIMIZER BRACKET: DX 5.24823e-06 3.33298e-05 DU -0.000213743 0.00347884 DUDX -31.6357 -15.0695 90.0922 PRESSURE: 3482 -4367.55 -63.9962 -53.7377 -63.9962 -4376.53 23.115 -53.7377 23.115 -3824.97 GPRESSURE: 3482 -4403.23 -65.9244 -55.3208 -61.6337 -4409.58 23.5609 -56.2185 24.0723 -3859.04 ENERGY: 3482 2594.1632 3604.4795 5541.8121 9.5384 -91162.2118 2426.1929 0.0000 0.0000 0.0000 -76986.0257 0.0000 -76986.0257 -76986.0257 0.0000 -4189.6830 -4223.9490 329585.6008 -4189.6830 -4223.9490 LINE MINIMIZER BRACKET: DX 5.24823e-06 3.33298e-06 DU -0.000213743 0.000918162 DUDX -31.6357 -15.0695 -4.53804 PRESSURE: 3483 -4367.56 -64.0039 -53.7435 -64.0039 -4376.54 23.1284 -53.7435 23.1284 -3825.04 GPRESSURE: 3483 -4403.24 -65.9291 -55.3246 -61.6456 -4409.59 23.5773 -56.2185 24.0859 -3859.09 ENERGY: 3483 2594.1572 3604.4794 5541.8125 9.5382 -91162.2029 2426.1890 0.0000 0.0000 0.0000 -76986.0267 0.0000 -76986.0267 -76986.0267 0.0000 -4189.7125 -4223.9720 329585.6008 -4189.7125 -4223.9720 LINE MINIMIZER REDUCING GRADIENT FROM 2766.39 TO 2.76639 PRESSURE: 3484 -4406.51 -64.0375 -54.9982 -64.0375 -4413.76 25.8203 -54.9982 25.8203 -3863.89 GPRESSURE: 3484 -4406.22 -65.1947 -55.9339 -60.8171 -4410.42 25.0059 -57.5174 26.0368 -3861.29 ENERGY: 3484 2605.9443 3607.7302 5541.7629 9.4827 -91179.6259 2427.4422 0.0000 0.0000 0.0000 -76987.2637 0.0000 -76987.2637 -76987.2637 0.0000 -4228.0545 -4225.9777 329585.6008 -4228.0545 -4225.9777 PRESSURE: 3485 -4446.1 -64.0839 -56.2133 -64.0839 -4451.65 28.6424 -56.2133 28.6424 -3903.4 GPRESSURE: 3485 -4409.21 -64.481 -56.5344 -60.0103 -4411.29 26.5029 -58.8116 28.0553 -3863.47 ENERGY: 3485 2618.5571 3611.2417 5541.7249 9.4404 -91197.0181 2428.7497 0.0000 0.0000 0.0000 -76987.3044 0.0000 -76987.3044 -76987.3044 0.0000 -4267.0513 -4227.9919 329585.6008 -4267.0513 -4227.9919 PRESSURE: 3486 -4527.25 -64.249 -58.5222 -64.249 -4529.66 34.3856 -58.5222 34.3856 -3984.81 GPRESSURE: 3486 -4415.28 -63.1624 -57.6921 -58.4993 -4413.31 29.4059 -61.382 32.012 -3868.2 ENERGY: 3486 2646.2768 3619.0472 5541.6835 9.3955 -91231.9105 2431.5323 0.0000 0.0000 0.0000 -76983.9753 0.0000 -76983.9753 -76983.9753 0.0000 -4347.2419 -4232.2663 329585.6008 -4347.2419 -4232.2663 LINE MINIMIZER BRACKET: DX 0.000643321 0.00128664 DU -0.0407205 3.32912 DUDX -1002.14 769.586 4342.55 PRESSURE: 3487 -4427.68 -64.0719 -55.6444 -64.0719 -4434.04 27.3173 -55.6444 27.3173 -3885.07 GPRESSURE: 3487 -4407.78 -64.8203 -56.2446 -60.3928 -4410.86 25.7984 -58.2056 27.108 -3862.47 ENERGY: 3487 2612.6271 3609.5870 5541.7410 9.4583 -91188.9646 2428.1388 0.0000 0.0000 0.0000 -76987.4124 0.0000 -76987.4124 -76987.4124 0.0000 -4248.9274 -4227.0353 329585.6008 -4248.9274 -4227.0353 LINE MINIMIZER BRACKET: DX 0.000346106 0.000297215 DU -0.148758 0.108037 DUDX -1002.14 -49.9298 769.586 PRESSURE: 3488 -4429.53 -64.0792 -55.6985 -64.0792 -4435.81 27.4549 -55.6985 27.4549 -3886.89 GPRESSURE: 3488 -4407.93 -64.7921 -56.271 -60.3604 -4410.92 25.8749 -58.2636 27.2088 -3862.56 ENERGY: 3488 2613.2121 3609.7499 5541.7393 9.4564 -91189.7762 2428.1994 0.0000 0.0000 0.0000 -76987.4191 0.0000 -76987.4191 -76987.4191 0.0000 -4250.7406 -4227.1381 329585.6008 -4250.7406 -4227.1381 LINE MINIMIZER BRACKET: DX 2.97215e-05 0.000267494 DU -0.00666356 0.114701 DUDX -49.9298 31.9698 769.586 PRESSURE: 3489 -4429.33 -64.0779 -55.6948 -64.0779 -4435.63 27.4469 -55.6948 27.4469 -3886.7 GPRESSURE: 3489 -4407.91 -64.7948 -56.2702 -60.3637 -4410.92 25.8729 -58.2596 27.2045 -3862.54 ENERGY: 3489 2613.1535 3609.7336 5541.7395 9.4566 -91189.6904 2428.1933 0.0000 0.0000 0.0000 -76987.4139 0.0000 -76987.4139 -76987.4139 0.0000 -4250.5537 -4227.1224 329585.6008 -4250.5537 -4227.1224 LINE MINIMIZER BRACKET: DX 2.97215e-06 0.000267494 DU -0.00517523 0.114701 DUDX 23.8014 31.9698 769.586 PRESSURE: 3490 -4429.53 -64.0792 -55.6985 -64.0792 -4435.81 27.4549 -55.6985 27.4549 -3886.89 GPRESSURE: 3490 -4407.93 -64.7921 -56.271 -60.3604 -4410.92 25.8749 -58.2636 27.2088 -3862.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2613.2121 3609.7499 5541.7393 9.4564 -91189.7762 2428.1994 0.0000 0.0000 0.0000 -76987.4191 0.0000 -76987.4191 -76987.4191 0.0000 -4250.7406 -4227.1381 329585.6008 -4250.7406 -4227.1381 LINE MINIMIZER REDUCING GRADIENT FROM 2285.77 TO 2.28577 PRESSURE: 3491 -4430.79 -63.0152 -55.3372 -63.0152 -4439.95 27.5825 -55.3372 27.5825 -3893.95 GPRESSURE: 3491 -4404.89 -63.0645 -53.984 -59.0443 -4411.24 25.5975 -55.4797 27.4095 -3866.03 ENERGY: 3491 2614.0335 3610.0032 5541.6856 9.3519 -91192.7216 2429.0767 0.0000 0.0000 0.0000 -76988.5707 0.0000 -76988.5707 -76988.5707 0.0000 -4254.8963 -4227.3869 329585.6008 -4254.8963 -4227.3869 PRESSURE: 3492 -4432.53 -62.0263 -54.8796 -62.0263 -4444.7 27.7144 -54.8796 27.7144 -3901.75 GPRESSURE: 3492 -4401.8 -61.4117 -51.6233 -57.8067 -4411.66 25.2688 -52.6355 27.5599 -3869.69 ENERGY: 3492 2615.3951 3610.4537 5541.6456 9.2690 -91195.7057 2429.9951 0.0000 0.0000 0.0000 -76988.9471 0.0000 -76988.9471 -76988.9471 0.0000 -4259.6564 -4227.7184 329585.6008 -4259.6564 -4227.7184 PRESSURE: 3493 -4437.64 -60.011 -53.812 -60.011 -4455.94 28.1251 -53.812 28.1251 -3918.92 GPRESSURE: 3493 -4395.74 -58.0843 -46.8399 -55.3108 -4412.68 24.5985 -46.8993 27.8426 -3877.02 ENERGY: 3493 2619.7429 3611.9465 5541.6066 9.1686 -91201.6593 2431.9591 0.0000 0.0000 0.0000 -76987.2355 0.0000 -76987.2355 -76987.2355 0.0000 -4270.8335 -4228.4789 329585.6008 -4270.8335 -4228.4789 LINE MINIMIZER BRACKET: DX 0.000689508 0.00137902 DU -0.376419 1.71159 DUDX -1134.17 19.6414 2338.51 PRESSURE: 3494 -4432.34 -62.1111 -54.9186 -62.1111 -4444.22 27.6952 -54.9186 27.6952 -3900.95 GPRESSURE: 3494 -4402.13 -61.5636 -51.8512 -57.9157 -4411.64 25.2994 -52.9112 27.5415 -3869.34 ENERGY: 3494 2615.2346 3610.3998 5541.6490 9.2764 -91195.4232 2429.9014 0.0000 0.0000 0.0000 -76988.9620 0.0000 -76988.9620 -76988.9620 0.0000 -4259.1738 -4227.7016 329585.6008 -4259.1738 -4227.7016 LINE MINIMIZER BRACKET: DX 0.000620558 6.89508e-05 DU -0.391317 0.0148977 DUDX -1134.17 -95.9561 19.6414 PRESSURE: 3495 -4432.38 -62.0917 -54.9126 -62.0917 -4444.3 27.6983 -54.9126 27.6983 -3901.08 GPRESSURE: 3495 -4402.08 -61.534 -51.8161 -57.8922 -4411.64 25.2941 -52.8686 27.5447 -3869.39 ENERGY: 3495 2615.2589 3610.4079 5541.6485 9.2752 -91195.4686 2429.9158 0.0000 0.0000 0.0000 -76988.9622 0.0000 -76988.9622 -76988.9622 0.0000 -4259.2500 -4227.7063 329585.6008 -4259.2500 -4227.7063 LINE MINIMIZER BRACKET: DX 1.06023e-05 5.83485e-05 DU -0.000230311 0.015128 DUDX -95.9561 -78.1711 19.6414 PRESSURE: 3496 -4432.4 -62.076 -54.9106 -62.076 -4444.35 27.6977 -54.9106 27.6977 -3901.15 GPRESSURE: 3496 -4402.05 -61.5118 -51.7955 -57.8739 -4411.65 25.2886 -52.8432 27.5438 -3869.42 ENERGY: 3496 2615.2745 3610.4132 5541.6481 9.2745 -91195.4966 2429.9250 0.0000 0.0000 0.0000 -76988.9613 0.0000 -76988.9613 -76988.9613 0.0000 -4259.2975 -4227.7084 329585.6008 -4259.2975 -4227.7084 LINE MINIMIZER BRACKET: DX 1.06023e-05 6.75846e-06 DU -0.000230311 0.000899804 DUDX -95.9561 -78.1711 -66.8379 PRESSURE: 3497 -4432.38 -62.0917 -54.9126 -62.0917 -4444.3 27.6983 -54.9126 27.6983 -3901.08 GPRESSURE: 3497 -4402.08 -61.534 -51.8161 -57.8922 -4411.64 25.2941 -52.8686 27.5446 -3869.39 ENERGY: 3497 2615.2589 3610.4079 5541.6485 9.2752 -91195.4686 2429.9158 0.0000 0.0000 0.0000 -76988.9622 0.0000 -76988.9622 -76988.9622 0.0000 -4259.2500 -4227.7063 329585.6008 -4259.2500 -4227.7063 LINE MINIMIZER REDUCING GRADIENT FROM 2941.87 TO 2.94187 PRESSURE: 3498 -4404.81 -61.9976 -55.7636 -61.9976 -4412.42 27.6087 -55.7636 27.6087 -3865.47 GPRESSURE: 3498 -4401.17 -61.4617 -52.592 -58.4721 -4408 24.9633 -53.6494 27.3082 -3863.93 ENERGY: 3498 2605.7504 3607.5875 5541.6294 9.2140 -91184.7695 2430.4447 0.0000 0.0000 0.0000 -76990.1435 0.0000 -76990.1435 -76990.1435 0.0000 -4227.5659 -4224.3676 329585.6008 -4227.5659 -4224.3676 PRESSURE: 3499 -4378 -61.9006 -56.5229 -61.9006 -4381.5 27.5441 -56.5229 27.5441 -3830.73 GPRESSURE: 3499 -4400.39 -61.3865 -53.2993 -59.041 -4404.69 24.5878 -54.3602 27.0324 -3858.7 ENERGY: 3499 2596.9909 3605.0049 5541.6232 9.1725 -91174.2181 2431.0215 0.0000 0.0000 0.0000 -76990.4051 0.0000 -76990.4051 -76990.4051 0.0000 -4196.7423 -4221.2594 329585.6008 -4196.7423 -4221.2594 PRESSURE: 3500 -4326.24 -61.7742 -58.0661 -61.7742 -4321.65 27.6743 -58.0661 27.6743 -3763.34 GPRESSURE: 3500 -4398.85 -61.3058 -54.8028 -60.2485 -4398.13 23.9056 -55.8906 26.5441 -3848.37 TIMING: 3500 CPU: 35.2374, 0.00982786/step Wall: 35.2374, 0.00982786/step, 0.00136498 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 2581.7209 3600.5529 5541.6490 9.1485 -91153.0514 2432.3239 0.0000 0.0000 0.0000 -76987.6562 0.0000 -76987.6562 -76987.6562 0.0000 -4137.0766 -4215.1179 329585.6008 -4137.0766 -4215.1179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 0.000611302 0.0012226 DU -0.261625 2.74884 DUDX -1237.5 468.011 3890.8 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 -4384.95 -61.9112 -56.3145 -61.9112 -4389.45 27.5564 -56.3145 27.5564 -3839.7 GPRESSURE: 3501 -4400.61 -61.3923 -53.1054 -58.8788 -4405.49 24.6876 -54.1621 27.107 -3860.03 ENERGY: 3501 2599.2063 3605.6565 5541.6236 9.1815 -91176.9517 2430.8661 0.0000 0.0000 0.0000 -76990.4178 0.0000 -76990.4178 -76990.4178 0.0000 -4204.7004 -4222.0404 329585.6008 -4204.7004 -4222.0404 LINE MINIMIZER BRACKET: DX 0.000451649 0.000159654 DU -0.274295 0.0126701 DUDX -1237.5 22.411 468.011 PRESSURE: 3502 -4386.92 -61.9167 -56.2652 -61.9167 -4391.74 27.5622 -56.2652 27.5622 -3842.26 GPRESSURE: 3502 -4400.66 -61.3957 -53.0598 -58.8348 -4405.75 24.7171 -54.1164 27.1297 -3860.42 ENERGY: 3502 2599.8424 3605.8437 5541.6238 9.1842 -91177.7372 2430.8228 0.0000 0.0000 0.0000 -76990.4203 0.0000 -76990.4203 -76990.4203 0.0000 -4206.9744 -4222.2760 329585.6008 -4206.9744 -4222.2760 LINE MINIMIZER BRACKET: DX 0.000406484 4.51649e-05 DU -0.276826 0.0025305 DUDX -1237.5 -103.652 22.411 PRESSURE: 3503 -4386.28 -61.9159 -56.2829 -61.9159 -4391 27.5579 -56.2829 27.5579 -3841.42 GPRESSURE: 3503 -4400.64 -61.3952 -53.0761 -58.8501 -4405.66 24.7042 -54.1331 27.1202 -3860.28 ENERGY: 3503 2599.6355 3605.7828 5541.6237 9.1833 -91177.4787 2430.8368 0.0000 0.0000 0.0000 -76990.4165 0.0000 -76990.4165 -76990.4165 0.0000 -4206.2317 -4222.1954 329585.6008 -4206.2317 -4222.1954 LINE MINIMIZER BRACKET: DX 0.000406484 1.46588e-05 DU -0.276826 0.00377974 DUDX -1237.5 -103.652 -62.7274 PRESSURE: 3504 -4386.92 -61.9167 -56.2652 -61.9167 -4391.74 27.5622 -56.2652 27.5622 -3842.26 GPRESSURE: 3504 -4400.66 -61.3957 -53.0598 -58.8347 -4405.75 24.7171 -54.1164 27.1297 -3860.42 ENERGY: 3504 2599.8424 3605.8437 5541.6238 9.1842 -91177.7372 2430.8228 0.0000 0.0000 0.0000 -76990.4203 0.0000 -76990.4203 -76990.4203 0.0000 -4206.9744 -4222.2760 329585.6008 -4206.9744 -4222.2760 LINE MINIMIZER REDUCING GRADIENT FROM 2972.37 TO 2.97237 PRESSURE: 3505 -4375.6 -61.1513 -54.9156 -61.1513 -4378.33 28.5718 -54.9156 28.5718 -3836.68 GPRESSURE: 3505 -4398.46 -61.3467 -53.5308 -58.8081 -4402.65 25.2934 -55.1 27.8734 -3862.97 ENERGY: 3505 2595.8585 3604.8409 5541.6143 9.2221 -91174.8819 2431.7127 0.0000 0.0000 0.0000 -76991.6335 0.0000 -76991.6335 -76991.6335 0.0000 -4196.8725 -4221.3591 329585.6008 -4196.8725 -4221.3591 PRESSURE: 3506 -4365.07 -60.3598 -53.5778 -60.3598 -4365.62 29.6271 -53.5778 29.6271 -3831.94 GPRESSURE: 3506 -4396.4 -61.2747 -54.0394 -58.7591 -4399.6 25.8527 -56.1268 28.5979 -3865.67 ENERGY: 3506 2592.6206 3604.0855 5541.6189 9.2722 -91172.0847 2432.6543 0.0000 0.0000 0.0000 -76991.8332 0.0000 -76991.8332 -76991.8332 0.0000 -4187.5418 -4220.5558 329585.6008 -4187.5418 -4220.5558 PRESSURE: 3507 -4346.28 -58.8486 -50.7636 -58.8486 -4342.45 32.0098 -50.7636 32.0098 -3824.81 GPRESSURE: 3507 -4392.65 -61.2367 -54.9961 -58.7555 -4393.8 27.0607 -58.1412 30.1278 -3871.39 ENERGY: 3507 2588.3915 3603.3175 5541.6697 9.4101 -91166.6542 2434.6989 0.0000 0.0000 0.0000 -76989.1666 0.0000 -76989.1666 -76989.1666 0.0000 -4171.1787 -4219.2762 329585.6008 -4171.1787 -4219.2762 LINE MINIMIZER BRACKET: DX 0.000604976 0.00120995 DU -0.199716 2.6666 DUDX -1241.63 494.097 3988.45 PRESSURE: 3508 -4368.18 -60.5765 -53.9745 -60.5765 -4369.35 29.3027 -53.9745 29.3027 -3833.28 GPRESSURE: 3508 -4397.04 -61.2725 -53.8807 -58.7516 -4400.51 25.6831 -55.8122 28.3801 -3864.85 ENERGY: 3508 2593.5127 3604.2860 5541.6160 9.2559 -91172.9297 2432.3665 0.0000 0.0000 0.0000 -76991.8925 0.0000 -76991.8925 -76991.8925 0.0000 -4190.2726 -4220.7993 329585.6008 -4190.2726 -4220.7993 LINE MINIMIZER BRACKET: DX 0.000423643 0.000181333 DU -0.25909 0.059374 DUDX -1241.63 -26.7128 494.097 PRESSURE: 3509 -4367.86 -60.5402 -53.9407 -60.5402 -4368.97 29.3267 -53.9407 29.3267 -3833.14 GPRESSURE: 3509 -4396.97 -61.2575 -53.9017 -58.7377 -4400.41 25.6921 -55.8496 28.3946 -3864.93 ENERGY: 3509 2593.4205 3604.2649 5541.6163 9.2575 -91172.8411 2432.3951 0.0000 0.0000 0.0000 -76991.8869 0.0000 -76991.8869 -76991.8869 0.0000 -4189.9920 -4220.7708 329585.6008 -4189.9920 -4220.7708 LINE MINIMIZER BRACKET: DX 0.000423643 1.81333e-05 DU -0.25909 0.00565371 DUDX -1241.63 -26.7128 25.3277 PRESSURE: 3510 -4368.15 -60.5729 -53.9685 -60.5729 -4369.32 29.3044 -53.9685 29.3044 -3833.27 GPRESSURE: 3510 -4397.03 -61.2708 -53.8805 -58.7504 -4400.51 25.683 -55.8134 28.3806 -3864.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2593.5035 3604.2839 5541.6161 9.2561 -91172.9222 2432.3694 0.0000 0.0000 0.0000 -76991.8934 0.0000 -76991.8934 -76991.8934 0.0000 -4190.2462 -4220.7981 329585.6008 -4190.2462 -4220.7981 LINE MINIMIZER BRACKET: DX 1.81333e-06 1.632e-05 DU -0.000881089 0.0065348 DUDX -26.7128 -21.5084 25.3277 PRESSURE: 3511 -4368.12 -60.5726 -53.9642 -60.5726 -4369.29 29.3053 -53.9642 29.3053 -3833.26 GPRESSURE: 3511 -4397.02 -61.2724 -53.8812 -58.7524 -4400.5 25.6831 -55.8155 28.3806 -3864.87 ENERGY: 3511 2593.4952 3604.2820 5541.6161 9.2562 -91172.9140 2432.3719 0.0000 0.0000 0.0000 -76991.8927 0.0000 -76991.8927 -76991.8927 0.0000 -4190.2206 -4220.7953 329585.6008 -4190.2206 -4220.7953 LINE MINIMIZER BRACKET: DX 1.81333e-06 1.632e-06 DU -0.000881089 0.000711966 DUDX -26.7128 -21.5084 -16.8186 PRESSURE: 3512 -4368.15 -60.5729 -53.9685 -60.5729 -4369.32 29.3044 -53.9685 29.3044 -3833.27 GPRESSURE: 3512 -4397.03 -61.2708 -53.8805 -58.7504 -4400.51 25.6831 -55.8134 28.3806 -3864.86 ENERGY: 3512 2593.5035 3604.2839 5541.6161 9.2561 -91172.9222 2432.3694 0.0000 0.0000 0.0000 -76991.8934 0.0000 -76991.8934 -76991.8934 0.0000 -4190.2462 -4220.7981 329585.6008 -4190.2462 -4220.7981 LINE MINIMIZER REDUCING GRADIENT FROM 2476.5 TO 2.4765 PRESSURE: 3513 -4399.75 -60.0212 -54.5102 -60.0212 -4401.44 28.8279 -54.5102 28.8279 -3865.14 GPRESSURE: 3513 -4400.12 -61.3845 -53.9719 -58.9395 -4403.57 25.7546 -56.1387 28.7414 -3866.64 ENERGY: 3513 2603.2890 3606.8942 5541.5522 9.3174 -91187.8674 2433.6908 0.0000 0.0000 0.0000 -76993.1238 0.0000 -76993.1238 -76993.1238 0.0000 -4222.1094 -4223.4418 329585.6008 -4222.1094 -4223.4418 PRESSURE: 3514 -4432.02 -59.4657 -55.0162 -59.4657 -4434.09 28.4367 -55.0162 28.4367 -3897.66 GPRESSURE: 3514 -4403.33 -61.4851 -54.0433 -59.1193 -4406.62 25.8546 -56.4503 29.1227 -3868.48 ENERGY: 3514 2613.5374 3609.6920 5541.5006 9.3997 -91202.8466 2435.0591 0.0000 0.0000 0.0000 -76993.6576 0.0000 -76993.6576 -76993.6576 0.0000 -4254.5901 -4226.1418 329585.6008 -4254.5901 -4226.1418 PRESSURE: 3515 -4498.45 -58.404 -55.8967 -58.404 -4501.37 27.7938 -55.8967 27.7938 -3964.6 GPRESSURE: 3515 -4409.99 -61.7187 -54.0973 -59.4897 -4413.02 26.0228 -56.9893 29.8547 -3872.31 ENERGY: 3515 2635.4325 3615.8499 5541.4338 9.6276 -91232.9714 2437.9420 0.0000 0.0000 0.0000 -76992.6856 0.0000 -76992.6856 -76992.6856 0.0000 -4321.4746 -4231.7737 329585.6008 -4321.4746 -4231.7737 LINE MINIMIZER BRACKET: DX 0.000645316 0.00129063 DU -0.533866 0.972093 DUDX -1379.84 -278.329 1944.59 PRESSURE: 3516 -4440.87 -59.3496 -55.1616 -59.3496 -4443.01 28.3532 -55.1616 28.3532 -3906.55 GPRESSURE: 3516 -4404.26 -61.5455 -54.0726 -59.1972 -4407.45 25.8939 -56.5432 29.2386 -3868.99 ENERGY: 3516 2616.3823 3610.4790 5541.4888 9.4256 -91206.9103 2435.4366 0.0000 0.0000 0.0000 -76993.6981 0.0000 -76993.6981 -76993.6981 0.0000 -4263.4786 -4226.8992 329585.6008 -4263.4786 -4226.8992 LINE MINIMIZER BRACKET: DX 0.000174121 0.00111651 DU -0.0404651 1.01256 DUDX -278.329 19.8398 1944.59 PRESSURE: 3517 -4440.01 -59.3649 -55.151 -59.3649 -4442.11 28.3603 -55.151 28.3603 -3905.68 GPRESSURE: 3517 -4404.18 -61.5431 -54.0742 -59.193 -4407.37 25.8884 -56.5376 29.2257 -3868.95 ENERGY: 3517 2616.0962 3610.3997 5541.4900 9.4229 -91206.5121 2435.3987 0.0000 0.0000 0.0000 -76993.7047 0.0000 -76993.7047 -76993.7047 0.0000 -4262.5975 -4226.8333 329585.6008 -4262.5975 -4226.8333 LINE MINIMIZER BRACKET: DX 0.000156709 1.74121e-05 DU -0.0470285 0.00656344 DUDX -278.329 -10.0193 19.8398 PRESSURE: 3518 -4440.09 -59.3636 -55.1517 -59.3636 -4442.2 28.3621 -55.1517 28.3621 -3905.76 GPRESSURE: 3518 -4404.19 -61.5436 -54.0738 -59.1939 -4407.37 25.8914 -56.5379 29.2297 -3868.95 ENERGY: 3518 2616.1248 3610.4076 5541.4898 9.4232 -91206.5507 2435.4025 0.0000 0.0000 0.0000 -76993.7028 0.0000 -76993.7028 -76993.7028 0.0000 -4262.6842 -4226.8385 329585.6008 -4262.6842 -4226.8385 LINE MINIMIZER BRACKET: DX 0.000156709 1.74121e-06 DU -0.0470285 0.001858 DUDX -278.329 -10.0193 -7.03789 PRESSURE: 3519 -4440.01 -59.3649 -55.151 -59.3649 -4442.11 28.3603 -55.151 28.3603 -3905.68 GPRESSURE: 3519 -4404.18 -61.5431 -54.0742 -59.193 -4407.37 25.8884 -56.5375 29.2257 -3868.95 ENERGY: 3519 2616.0962 3610.3997 5541.4900 9.4229 -91206.5121 2435.3987 0.0000 0.0000 0.0000 -76993.7046 0.0000 -76993.7046 -76993.7046 0.0000 -4262.5975 -4226.8333 329585.6008 -4262.5975 -4226.8333 LINE MINIMIZER REDUCING GRADIENT FROM 2461.19 TO 2.46119 PRESSURE: 3520 -4434.38 -57.6156 -55.733 -57.6156 -4438.56 26.9838 -55.733 26.9838 -3895.39 GPRESSURE: 3520 -4405.04 -60.9262 -54.3643 -58.6651 -4408.85 25.4499 -56.8445 29.226 -3865.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2614.9958 3609.8048 5541.3974 9.4139 -91206.8517 2436.3566 0.0000 0.0000 0.0000 -76994.8831 0.0000 -76994.8831 -76994.8831 0.0000 -4256.1097 -4226.5464 329585.6008 -4256.1097 -4226.5464 PRESSURE: 3521 -4429.38 -55.8888 -56.28 -55.8888 -4435.61 25.6887 -56.28 25.6887 -3885.79 GPRESSURE: 3521 -4405.99 -60.331 -54.6255 -58.1581 -4410.41 25.0474 -57.1255 29.2614 -3862.64 ENERGY: 3521 2614.4755 3609.3919 5541.3157 9.4188 -91207.2387 2437.3611 0.0000 0.0000 0.0000 -76995.2757 0.0000 -76995.2757 -76995.2757 0.0000 -4250.2588 -4226.3476 329585.6008 -4250.2588 -4226.3476 PRESSURE: 3522 -4420.98 -52.4471 -57.3173 -52.4471 -4431.36 23.2129 -57.3173 23.2129 -3868.43 GPRESSURE: 3522 -4407.86 -59.1528 -55.1116 -57.1545 -4413.57 24.2054 -57.6758 29.2961 -3856.55 ENERGY: 3522 2615.1772 3609.1121 5541.1847 9.4703 -91207.9786 2439.5156 0.0000 0.0000 0.0000 -76993.5187 0.0000 -76993.5187 -76993.5187 0.0000 -4240.2568 -4225.9920 329585.6008 -4240.2568 -4225.9920 LINE MINIMIZER BRACKET: DX 0.000636046 0.00127209 DU -0.392535 1.75697 DUDX -1180.14 102.556 2679.74 PRESSURE: 3523 -4429.87 -56.0677 -56.2234 -56.0677 -4435.86 25.8276 -56.2234 25.8276 -3886.72 GPRESSURE: 3523 -4405.91 -60.3973 -54.5967 -58.2142 -4410.24 25.099 -57.0944 29.2706 -3862.94 ENERGY: 3523 2614.5014 3609.4250 5541.3234 9.4177 -91207.1979 2437.2586 0.0000 0.0000 0.0000 -76995.2718 0.0000 -76995.2718 -76995.2718 0.0000 -4250.8153 -4226.3638 329585.6008 -4250.8153 -4226.3638 LINE MINIMIZER BRACKET: DX 6.36046e-05 0.00127209 DU -0.00384656 1.75697 DUDX -25.8642 102.556 2679.74 PRESSURE: 3524 -4429.53 -55.9401 -56.2686 -55.9401 -4435.68 25.7359 -56.2686 25.7359 -3886.08 GPRESSURE: 3524 -4405.97 -60.3469 -54.6225 -58.1709 -4410.35 25.0682 -57.1226 29.268 -3862.73 ENERGY: 3524 2614.4830 3609.4021 5541.3181 9.4184 -91207.2244 2437.3288 0.0000 0.0000 0.0000 -76995.2738 0.0000 -76995.2738 -76995.2738 0.0000 -4250.4313 -4226.3505 329585.6008 -4250.4313 -4226.3505 LINE MINIMIZER BRACKET: DX 2.00054e-05 0.00127209 DU -0.00184528 1.75697 DUDX 62.1261 102.556 2679.74 PRESSURE: 3525 -4429.38 -55.8888 -56.28 -55.8888 -4435.61 25.6887 -56.28 25.6887 -3885.79 GPRESSURE: 3525 -4405.99 -60.331 -54.6254 -58.1581 -4410.41 25.0474 -57.1255 29.2614 -3862.64 ENERGY: 3525 2614.4755 3609.3919 5541.3157 9.4188 -91207.2387 2437.3611 0.0000 0.0000 0.0000 -76995.2757 0.0000 -76995.2757 -76995.2757 0.0000 -4250.2588 -4226.3476 329585.6008 -4250.2588 -4226.3476 LINE MINIMIZER REDUCING GRADIENT FROM 2882.59 TO 2.88259 PRESSURE: 3526 -4394.08 -53.9196 -52.5105 -53.9196 -4402.15 25.6599 -52.5105 25.6599 -3862.55 GPRESSURE: 3526 -4398.14 -58.8159 -51.8666 -57.0309 -4403.45 24.7466 -53.9265 29.198 -3863.28 ENERGY: 3526 2605.1445 3607.3434 5541.2316 9.4063 -91197.6073 2438.1281 0.0000 0.0000 0.0000 -76996.3534 0.0000 -76996.3534 -76996.3534 0.0000 -4219.5921 -4221.6236 329585.6008 -4219.5921 -4221.6236 PRESSURE: 3527 -4359.68 -52.0514 -48.6996 -52.0514 -4369.52 25.6515 -48.6996 25.6515 -3840.17 GPRESSURE: 3527 -4390.54 -57.387 -49.0798 -55.9871 -4396.68 24.4127 -50.7021 29.1031 -3864.12 ENERGY: 3527 2596.5751 3605.5226 5541.1577 9.4037 -91188.1170 2438.9515 0.0000 0.0000 0.0000 -76996.5065 0.0000 -76996.5065 -76996.5065 0.0000 -4189.7908 -4217.1105 329585.6008 -4189.7908 -4217.1105 PRESSURE: 3528 -4292.9 -48.1477 -40.9997 -48.1477 -4306.2 25.9339 -40.9997 25.9339 -3797.43 GPRESSURE: 3528 -4375.41 -54.347 -43.4651 -53.7069 -4383.16 23.8842 -44.2192 29.0531 -3865.8 ENERGY: 3528 2581.7256 3602.5643 5541.0402 9.4281 -91169.0478 2440.7768 0.0000 0.0000 0.0000 -76993.5127 0.0000 -76993.5127 -76993.5127 0.0000 -4132.1780 -4208.1223 329585.6008 -4132.1780 -4208.1223 LINE MINIMIZER BRACKET: DX 0.000569092 0.00113818 DU -0.153063 2.99375 DUDX -1056.21 774.458 4458.82 PRESSURE: 3529 -4372.34 -52.7529 -50.1017 -52.7529 -4381.54 25.6508 -50.1017 25.6508 -3848.4 GPRESSURE: 3529 -4393.33 -57.9293 -50.1004 -56.3844 -4399.18 24.5387 -51.8843 29.1414 -3863.81 ENERGY: 3529 2599.6664 3606.1717 5541.1839 9.4035 -91191.6330 2438.6392 0.0000 0.0000 0.0000 -76996.5682 0.0000 -76996.5682 -76996.5682 0.0000 -4200.7618 -4218.7733 329585.6008 -4200.7618 -4218.7733 LINE MINIMIZER BRACKET: DX 0.000357893 0.000211199 DU -0.214787 0.0617243 DUDX -1056.21 94.2789 774.458 PRESSURE: 3530 -4374.5 -52.8642 -50.3294 -52.8642 -4383.59 25.6466 -50.3294 25.6466 -3849.78 GPRESSURE: 3530 -4393.81 -58.0133 -50.262 -56.4434 -4399.6 24.556 -52.0751 29.1429 -3863.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2600.2007 3606.2849 5541.1885 9.4036 -91192.2247 2438.5871 0.0000 0.0000 0.0000 -76996.5600 0.0000 -76996.5600 -76996.5600 0.0000 -4202.6257 -4219.0506 329585.6008 -4202.6257 -4219.0506 LINE MINIMIZER BRACKET: DX 3.57893e-05 0.000211199 DU -0.00825054 0.0617243 DUDX -20.8083 94.2789 774.458 PRESSURE: 3531 -4372.66 -52.7697 -50.1365 -52.7697 -4381.84 25.6524 -50.1365 25.6524 -3848.6 GPRESSURE: 3531 -4393.4 -57.9426 -50.1257 -56.3939 -4399.24 24.5434 -51.9136 29.1438 -3863.8 ENERGY: 3531 2599.7438 3606.1881 5541.1846 9.4035 -91191.7177 2438.6316 0.0000 0.0000 0.0000 -76996.5661 0.0000 -76996.5661 -76996.5661 0.0000 -4201.0308 -4218.8120 329585.6008 -4201.0308 -4218.8120 LINE MINIMIZER BRACKET: DX 5.19407e-06 0.000211199 DU -0.00212856 0.0617243 DUDX 77.5497 94.2789 774.458 PRESSURE: 3532 -4372.34 -52.7529 -50.1017 -52.7529 -4381.54 25.6508 -50.1017 25.6508 -3848.4 GPRESSURE: 3532 -4393.33 -57.9293 -50.1004 -56.3844 -4399.18 24.5387 -51.8843 29.1414 -3863.81 ENERGY: 3532 2599.6664 3606.1717 5541.1839 9.4035 -91191.6330 2438.6392 0.0000 0.0000 0.0000 -76996.5682 0.0000 -76996.5682 -76996.5682 0.0000 -4200.7618 -4218.7733 329585.6008 -4200.7618 -4218.7733 LINE MINIMIZER REDUCING GRADIENT FROM 2746.85 TO 2.74685 PRESSURE: 3533 -4366.75 -56.0705 -50.5593 -56.0705 -4373.42 26.5689 -50.5593 26.5689 -3837.52 GPRESSURE: 3533 -4393.42 -60.0923 -51.1268 -59.6077 -4396.86 25.3184 -52.2836 29.3386 -3857.15 ENERGY: 3533 2597.4242 3606.0399 5541.1390 9.3677 -91191.3797 2439.6071 0.0000 0.0000 0.0000 -76997.8017 0.0000 -76997.8017 -76997.8017 0.0000 -4192.5640 -4215.8086 329585.6008 -4192.5640 -4215.8086 PRESSURE: 3534 -4361.73 -59.4588 -51.0182 -59.4588 -4365.86 27.6032 -51.0182 27.6032 -3827.16 GPRESSURE: 3534 -4393.48 -62.3313 -52.1619 -62.897 -4394.5 26.1687 -52.6971 29.6075 -3850.36 ENERGY: 3534 2595.7712 3606.1056 5541.1064 9.3482 -91191.0502 2440.6295 0.0000 0.0000 0.0000 -76998.0894 0.0000 -76998.0894 -76998.0894 0.0000 -4184.9144 -4212.7820 329585.6008 -4184.9144 -4212.7820 PRESSURE: 3535 -4353.62 -66.2922 -51.9143 -66.2922 -4352.72 29.6869 -51.9143 29.6869 -3808.66 GPRESSURE: 3535 -4393.74 -66.8556 -54.2266 -69.5233 -4389.97 27.7759 -53.5262 30.0286 -3837.1 ENERGY: 3535 2594.2397 3606.8298 5541.0778 9.3579 -91190.5179 2442.8478 0.0000 0.0000 0.0000 -76996.1649 0.0000 -76996.1649 -76996.1649 0.0000 -4171.6676 -4206.9394 329585.6008 -4171.6676 -4206.9394 LINE MINIMIZER BRACKET: DX 0.000583012 0.00116602 DU -0.287619 1.92447 DUDX -1297.27 158.291 3095.79 PRESSURE: 3536 -4362.32 -59.0468 -50.9548 -59.0468 -4366.74 27.4849 -50.9548 27.4849 -3828.4 GPRESSURE: 3536 -4393.48 -62.0586 -52.0282 -62.4978 -4394.79 26.0748 -52.6385 29.5847 -3851.21 ENERGY: 3536 2595.9405 3606.0871 5541.1097 9.3497 -91191.1005 2440.5023 0.0000 0.0000 0.0000 -76998.1112 0.0000 -76998.1112 -76998.1112 0.0000 -4185.8216 -4213.1607 329585.6008 -4185.8216 -4213.1607 LINE MINIMIZER BRACKET: DX 0.0005122 7.08121e-05 DU -0.309472 0.0218528 DUDX -1297.27 -18.7658 158.291 PRESSURE: 3537 -4362.25 -59.0793 -50.9615 -59.0793 -4366.65 27.494 -50.9615 27.494 -3828.27 GPRESSURE: 3537 -4393.47 -62.0772 -52.0427 -62.5292 -4394.76 26.0816 -52.6448 29.5843 -3851.12 ENERGY: 3537 2595.9232 3606.0888 5541.1094 9.3495 -91191.0897 2440.5150 0.0000 0.0000 0.0000 -76998.1038 0.0000 -76998.1038 -76998.1038 0.0000 -4185.7237 -4213.1161 329585.6008 -4185.7237 -4213.1161 LINE MINIMIZER BRACKET: DX 0.0005122 7.08121e-06 DU -0.309472 0.0074102 DUDX -1297.27 -18.7658 -1.02627 PRESSURE: 3538 -4362.32 -59.0468 -50.9548 -59.0468 -4366.74 27.4849 -50.9548 27.4849 -3828.4 GPRESSURE: 3538 -4393.48 -62.0586 -52.0282 -62.4978 -4394.79 26.0748 -52.6385 29.5847 -3851.21 ENERGY: 3538 2595.9405 3606.0871 5541.1097 9.3497 -91191.1005 2440.5023 0.0000 0.0000 0.0000 -76998.1112 0.0000 -76998.1112 -76998.1112 0.0000 -4185.8216 -4213.1607 329585.6008 -4185.8216 -4213.1607 LINE MINIMIZER REDUCING GRADIENT FROM 2375.8 TO 2.3758 PRESSURE: 3539 -4389.92 -59.7194 -52.3952 -59.7194 -4395.34 27.0088 -52.3952 27.0088 -3850.05 GPRESSURE: 3539 -4394.96 -61.8842 -52.5237 -62.5224 -4397.23 27.0315 -52.4751 29.5077 -3849.47 ENERGY: 3539 2605.2410 3608.0833 5541.0632 9.3155 -91204.8993 2442.0224 0.0000 0.0000 0.0000 -76999.1739 0.0000 -76999.1739 -76999.1739 0.0000 -4211.7703 -4213.8840 329585.6008 -4211.7703 -4213.8840 PRESSURE: 3540 -4418.15 -60.4548 -53.8163 -60.4548 -4424.41 26.5099 -53.8163 26.5099 -3872.33 GPRESSURE: 3540 -4396.57 -61.7723 -53.0054 -62.6109 -4399.65 27.935 -52.3032 29.3742 -3847.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2615.1224 3610.2868 5541.0281 9.2947 -91218.7356 2443.5904 0.0000 0.0000 0.0000 -76999.4132 0.0000 -76999.4132 -76999.4132 0.0000 -4238.2969 -4214.6873 329585.6008 -4238.2969 -4214.6873 PRESSURE: 3541 -4476.12 -61.9047 -56.6375 -61.9047 -4484.01 25.7324 -56.6375 25.7324 -3918.42 GPRESSURE: 3541 -4399.8 -61.5273 -53.9495 -62.7855 -4404.51 29.8933 -51.9407 29.2237 -3844.54 ENERGY: 3541 2636.6340 3615.3163 5540.9923 9.2932 -91246.3283 2446.8786 0.0000 0.0000 0.0000 -76997.2139 0.0000 -76997.2139 -76997.2139 0.0000 -4292.8516 -4216.2840 329585.6008 -4292.8516 -4216.2840 LINE MINIMIZER BRACKET: DX 0.000630638 0.00126128 DU -0.239351 2.19934 DUDX -1045.84 289.873 2982.82 PRESSURE: 3542 -4411.99 -60.3084 -53.4899 -60.3084 -4418.03 26.6185 -53.4899 26.6185 -3867.49 GPRESSURE: 3542 -4396.22 -61.8092 -52.8833 -62.6042 -4399.09 27.7417 -52.3213 29.4075 -3848.22 ENERGY: 3542 2612.9336 3609.7921 5541.0347 9.2981 -91215.7371 2443.2467 0.0000 0.0000 0.0000 -76999.4318 0.0000 -76999.4318 -76999.4318 0.0000 -4232.5052 -4214.5068 329585.6008 -4232.5052 -4214.5068 LINE MINIMIZER BRACKET: DX 0.000494096 0.000136542 DU -0.25795 0.0185994 DUDX -1045.84 0.190124 289.873 LINE MINIMIZER REDUCING GRADIENT FROM 2501.04 TO 2.50104 PRESSURE: 3543 -4421.65 -60.773 -53.6046 -60.773 -4424.63 28.0804 -53.6046 28.0804 -3882.67 GPRESSURE: 3543 -4397.53 -62.1854 -52.7757 -62.5741 -4397.88 29.8454 -51.9291 30.879 -3854.79 ENERGY: 3543 2615.1482 3610.3993 5541.0024 9.3051 -91220.7732 2444.4843 0.0000 0.0000 0.0000 -77000.4339 0.0000 -77000.4339 -77000.4339 0.0000 -4242.9843 -4216.7346 329585.6008 -4242.9843 -4216.7346 PRESSURE: 3544 -4431.85 -61.2359 -53.7476 -61.2359 -4431.72 29.6001 -53.7476 29.6001 -3898.47 GPRESSURE: 3544 -4398.86 -62.5601 -52.6947 -62.5483 -4396.66 31.9846 -51.5644 32.3867 -3861.47 ENERGY: 3544 2617.9866 3611.2162 5540.9799 9.3238 -91225.8112 2445.7766 0.0000 0.0000 0.0000 -77000.5281 0.0000 -77000.5281 -77000.5281 0.0000 -4254.0140 -4218.9964 329585.6008 -4254.0140 -4218.9964 PRESSURE: 3545 -4454.04 -62.1926 -53.9289 -62.1926 -4448 32.7189 -53.9289 32.7189 -3931.81 GPRESSURE: 3545 -4401.77 -63.3436 -52.4066 -62.5344 -4394.8 36.3182 -50.7222 35.4142 -3874.99 ENERGY: 3545 2625.5394 3613.4806 5540.9647 9.3965 -91236.0918 2448.5359 0.0000 0.0000 0.0000 -76998.1747 0.0000 -76998.1747 -76998.1747 0.0000 -4277.9497 -4223.8502 329585.6008 -4277.9497 -4223.8502 LINE MINIMIZER BRACKET: DX 0.000603502 0.001207 DU -0.0941934 2.3534 DUDX -1027.62 451.884 3435.3 PRESSURE: 3546 -4427.99 -61.059 -53.6822 -61.059 -4429.04 29.0467 -53.6822 29.0467 -3892.48 GPRESSURE: 3546 -4398.36 -62.4149 -52.714 -62.5515 -4397.12 31.2037 -51.6882 31.8404 -3858.93 ENERGY: 3546 2616.8588 3610.8881 5540.9871 9.3155 -91223.9249 2445.2898 0.0000 0.0000 0.0000 -77000.5856 0.0000 -77000.5856 -77000.5856 0.0000 -4249.8348 -4218.1359 329585.6008 -4249.8348 -4218.1359 LINE MINIMIZER BRACKET: DX 0.000379218 0.000224285 DU -0.151711 0.0575176 DUDX -1027.62 -98.7778 451.884 PRESSURE: 3547 -4428.52 -61.0779 -53.6855 -61.0779 -4429.39 29.1291 -53.6855 29.1291 -3893.29 GPRESSURE: 3547 -4398.43 -62.4289 -52.707 -62.5461 -4397.04 31.3182 -51.6655 31.9219 -3859.27 ENERGY: 3547 2617.0104 3610.9320 5540.9861 9.3165 -91224.1788 2445.3570 0.0000 0.0000 0.0000 -77000.5767 0.0000 -77000.5767 -77000.5767 0.0000 -4250.4015 -4218.2451 329585.6008 -4250.4015 -4218.2451 LINE MINIMIZER BRACKET: DX 0.000379218 3.11834e-05 DU -0.151711 0.00885457 DUDX -1027.62 -98.7778 -22.319 PRESSURE: 3548 -4427.99 -61.059 -53.6822 -61.059 -4429.04 29.0467 -53.6822 29.0467 -3892.48 GPRESSURE: 3548 -4398.36 -62.4149 -52.714 -62.5515 -4397.12 31.2037 -51.6882 31.8404 -3858.93 ENERGY: 3548 2616.8588 3610.8881 5540.9871 9.3155 -91223.9249 2445.2898 0.0000 0.0000 0.0000 -77000.5856 0.0000 -77000.5856 -77000.5856 0.0000 -4249.8348 -4218.1359 329585.6008 -4249.8348 -4218.1359 LINE MINIMIZER REDUCING GRADIENT FROM 2428.47 TO 2.42847 PRESSURE: 3549 -4401.46 -62.1149 -54.7581 -62.1149 -4401.67 29.0226 -54.7581 29.0226 -3859.48 GPRESSURE: 3549 -4396.19 -62.5738 -54.7125 -62.6164 -4394.96 30.5424 -53.9801 31.3461 -3850.47 ENERGY: 3549 2608.0460 3608.3790 5540.9688 9.3156 -91214.0635 2445.6954 0.0000 0.0000 0.0000 -77001.6586 0.0000 -77001.6586 -77001.6586 0.0000 -4220.8686 -4213.8722 329585.6008 -4220.8686 -4213.8722 PRESSURE: 3550 -4375.43 -63.2127 -55.8086 -63.2127 -4374.95 29.0093 -55.8086 29.0093 -3826.95 GPRESSURE: 3550 -4394.01 -62.7805 -56.6782 -62.7245 -4392.97 29.8802 -56.2468 30.8435 -3841.98 TIMING: 3550 CPU: 35.7348, 0.00994736/step Wall: 35.7348, 0.00994738/step, 0.00124342 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550 2599.7887 3606.0558 5540.9582 9.3256 -91204.2311 2446.1568 0.0000 0.0000 0.0000 -77001.9462 0.0000 -77001.9462 -77001.9462 0.0000 -4192.4417 -4209.6552 329585.6008 -4192.4417 -4209.6552 PRESSURE: 3551 -4325.19 -65.3833 -57.9161 -65.3833 -4322.86 28.9689 -57.9161 28.9689 -3763.55 GPRESSURE: 3551 -4390.04 -63.1673 -60.5888 -62.9304 -4388.9 28.5176 -60.7631 29.7771 -3825.15 ENERGY: 3551 2584.9404 3601.9666 5540.9597 9.3744 -91184.6566 2447.2576 0.0000 0.0000 0.0000 -77000.1579 0.0000 -77000.1579 -77000.1579 0.0000 -4137.2011 -4201.3619 329585.6008 -4137.2011 -4201.3619 LINE MINIMIZER BRACKET: DX 0.000617587 0.00123517 DU -0.287549 1.78829 DUDX -1139.79 152.606 2752.4 PRESSURE: 3552 -4378.63 -63.0551 -55.6782 -63.0551 -4378.25 29.012 -55.6782 29.012 -3830.97 GPRESSURE: 3552 -4394.29 -62.7333 -56.4376 -62.6881 -4393.24 29.9636 -55.9647 30.9091 -3843.06 ENERGY: 3552 2600.7778 3606.3325 5540.9591 9.3238 -91205.4659 2446.0968 0.0000 0.0000 0.0000 -77001.9760 0.0000 -77001.9760 -77001.9760 0.0000 -4195.9480 -4210.1999 329585.6008 -4195.9480 -4210.1999 LINE MINIMIZER BRACKET: DX 0.000541361 7.62264e-05 DU -0.317432 0.0298835 DUDX -1139.79 -7.14885 152.606 PRESSURE: 3553 -4378.31 -63.0681 -55.6891 -63.0681 -4377.92 29.0053 -55.6891 29.0053 -3830.57 GPRESSURE: 3553 -4394.27 -62.7354 -56.4598 -62.6886 -4393.22 29.9486 -55.9907 30.8956 -3842.96 ENERGY: 3553 2600.6785 3606.3047 5540.9590 9.3240 -91205.3475 2446.1027 0.0000 0.0000 0.0000 -77001.9787 0.0000 -77001.9787 -77001.9787 0.0000 -4195.6029 -4210.1513 329585.6008 -4195.6029 -4210.1513 LINE MINIMIZER BRACKET: DX 7.62264e-06 6.86038e-05 DU -0.0026486 0.0325321 DUDX -7.14885 8.86692 152.606 PRESSURE: 3554 -4378.34 -63.0668 -55.6878 -63.0668 -4377.96 29.0053 -55.6878 29.0053 -3830.61 GPRESSURE: 3554 -4394.28 -62.7351 -56.4574 -62.6885 -4393.23 29.9495 -55.988 30.8963 -3842.97 ENERGY: 3554 2600.6884 3606.3074 5540.9590 9.3240 -91205.3596 2446.1021 0.0000 0.0000 0.0000 -77001.9787 0.0000 -77001.9787 -77001.9787 0.0000 -4195.6377 -4210.1564 329585.6008 -4195.6377 -4210.1564 LINE MINIMIZER BRACKET: DX 7.62264e-07 6.86038e-05 DU -3.17653e-05 0.0325321 DUDX 7.26987 8.86692 152.606 PRESSURE: 3555 -4378.31 -63.0681 -55.6891 -63.0681 -4377.92 29.0053 -55.6891 29.0053 -3830.57 GPRESSURE: 3555 -4394.27 -62.7353 -56.4598 -62.6886 -4393.22 29.9486 -55.9907 30.8956 -3842.96 ENERGY: 3555 2600.6785 3606.3047 5540.9590 9.3240 -91205.3475 2446.1027 0.0000 0.0000 0.0000 -77001.9787 0.0000 -77001.9787 -77001.9787 0.0000 -4195.6029 -4210.1513 329585.6008 -4195.6029 -4210.1513 LINE MINIMIZER REDUCING GRADIENT FROM 2376.26 TO 2.37626 PRESSURE: 3556 -4369.59 -63.9403 -55.3562 -63.9403 -4370.17 29.2257 -55.3562 29.2257 -3822.83 GPRESSURE: 3556 -4393.66 -62.6355 -56.1675 -61.7348 -4392.9 29.559 -55.45 30.612 -3843.8 ENERGY: 3556 2598.1341 3605.1006 5540.8825 9.3481 -91203.6774 2447.1696 0.0000 0.0000 0.0000 -77003.0426 0.0000 -77003.0426 -77003.0426 0.0000 -4187.5327 -4210.1213 329585.6008 -4187.5327 -4210.1213 PRESSURE: 3557 -4361.35 -64.859 -55.0357 -64.859 -4362.89 29.4163 -55.0357 29.4163 -3815.62 GPRESSURE: 3557 -4393.04 -62.5846 -55.8854 -60.8215 -4392.57 29.1258 -54.9136 30.2901 -3844.66 ENERGY: 3557 2596.0761 3604.0653 5540.8159 9.3874 -91201.9952 2448.2980 0.0000 0.0000 0.0000 -77003.3524 0.0000 -77003.3524 -77003.3524 0.0000 -4179.9532 -4210.0906 329585.6008 -4179.9532 -4210.0906 PRESSURE: 3558 -4346.68 -66.5589 -54.2975 -66.5589 -4349.99 30.0256 -54.2975 30.0256 -3802.75 GPRESSURE: 3558 -4392.11 -62.3589 -55.1837 -58.8617 -4392.13 28.4612 -53.6974 29.8304 -3846.45 ENERGY: 3558 2593.4231 3602.5014 5540.7125 9.5121 -91198.7768 2450.7492 0.0000 0.0000 0.0000 -77001.8785 0.0000 -77001.8785 -77001.8785 0.0000 -4166.4735 -4210.2321 329585.6008 -4166.4735 -4210.2321 LINE MINIMIZER BRACKET: DX 0.000603635 0.00120727 DU -0.309769 1.47385 DUDX -1173.67 34.2849 2470.07 PRESSURE: 3559 -4362.17 -64.7656 -55.0586 -64.7656 -4363.61 29.3975 -55.0586 29.3975 -3816.34 GPRESSURE: 3559 -4393.11 -62.586 -55.9059 -60.9106 -4392.62 29.1701 -54.9588 30.3238 -3844.6 ENERGY: 3559 2596.2600 3604.1613 5540.8222 9.3828 -91202.1779 2448.1823 0.0000 0.0000 0.0000 -77003.3694 0.0000 -77003.3694 -77003.3694 0.0000 -4180.7056 -4210.1103 329585.6008 -4180.7056 -4210.1103 LINE MINIMIZER BRACKET: DX 0.000543272 6.03635e-05 DU -0.326802 0.0170325 DUDX -1173.67 -86.7406 34.2849 PRESSURE: 3560 -4362.07 -64.7749 -55.0543 -64.7749 -4363.52 29.4006 -55.0543 29.4006 -3816.25 GPRESSURE: 3560 -4393.1 -62.5847 -55.9023 -60.8986 -4392.61 29.1655 -54.9519 30.3204 -3844.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2596.2381 3604.1499 5540.8214 9.3833 -91202.1562 2448.1959 0.0000 0.0000 0.0000 -77003.3676 0.0000 -77003.3676 -77003.3676 0.0000 -4180.6166 -4210.1078 329585.6008 -4180.6166 -4210.1078 LINE MINIMIZER BRACKET: DX 0.000543272 7.09661e-06 DU -0.326802 0.00184922 DUDX -1173.67 -86.7406 -72.504 PRESSURE: 3561 -4362.17 -64.7656 -55.0586 -64.7656 -4363.61 29.3975 -55.0586 29.3975 -3816.34 GPRESSURE: 3561 -4393.11 -62.586 -55.9059 -60.9106 -4392.62 29.1701 -54.9588 30.3238 -3844.6 ENERGY: 3561 2596.2600 3604.1613 5540.8222 9.3828 -91202.1780 2448.1823 0.0000 0.0000 0.0000 -77003.3694 0.0000 -77003.3694 -77003.3694 0.0000 -4180.7056 -4210.1103 329585.6008 -4180.7056 -4210.1103 LINE MINIMIZER REDUCING GRADIENT FROM 2526.58 TO 2.52658 PRESSURE: 3562 -4389.76 -66.2747 -55.4736 -66.2747 -4391.09 30.4844 -55.4736 30.4844 -3845.71 GPRESSURE: 3562 -4396.74 -65.1462 -54.7553 -62.2913 -4395.21 30.4915 -53.8204 31.3008 -3850.41 ENERGY: 3562 2604.6237 3606.0479 5540.7695 9.3926 -91214.9671 2449.6976 0.0000 0.0000 0.0000 -77004.4358 0.0000 -77004.4358 -77004.4358 0.0000 -4208.8562 -4214.1188 329585.6008 -4208.8562 -4214.1188 PRESSURE: 3563 -4417.97 -67.7271 -55.9091 -67.7271 -4419.12 31.5591 -55.9091 31.5591 -3875.7 GPRESSURE: 3563 -4400.46 -67.6546 -53.6243 -63.6226 -4397.84 31.7867 -52.6964 32.2518 -3856.32 ENERGY: 3563 2613.5646 3608.1132 5540.7265 9.4125 -91227.8106 2451.2760 0.0000 0.0000 0.0000 -77004.7178 0.0000 -77004.7178 -77004.7178 0.0000 -4237.5971 -4218.2063 329585.6008 -4237.5971 -4218.2063 PRESSURE: 3564 -4476 -70.6695 -56.8907 -70.6695 -4476.72 33.6888 -56.8907 33.6888 -3937.12 GPRESSURE: 3564 -4408 -72.7261 -51.4461 -66.3494 -4403.14 34.3525 -50.5339 34.0926 -3868 ENERGY: 3564 2633.1837 3612.7798 5540.6694 9.4832 -91253.4675 2454.6314 0.0000 0.0000 0.0000 -77002.7200 0.0000 -77002.7200 -77002.7200 0.0000 -4296.6152 -4226.3814 329585.6008 -4296.6152 -4226.3814 LINE MINIMIZER BRACKET: DX 0.000590648 0.0011813 DU -0.282078 1.99784 DUDX -1133.05 266.253 3087.98 PRESSURE: 3565 -4412.91 -67.463 -55.8328 -67.463 -4414.07 31.3562 -55.8328 31.3562 -3870.31 GPRESSURE: 3565 -4399.82 -67.2023 -53.8302 -63.3812 -4397.37 31.5454 -52.9007 32.0729 -3855.27 ENERGY: 3565 2611.9219 3607.7305 5540.7335 9.4082 -91225.5231 2450.9887 0.0000 0.0000 0.0000 -77004.7403 0.0000 -77004.7403 -77004.7403 0.0000 -4232.4276 -4217.4873 329585.6008 -4232.4276 -4217.4873 LINE MINIMIZER BRACKET: DX 0.000484937 0.000105712 DU -0.304553 0.0224751 DUDX -1133.05 15.1134 266.253 PRESSURE: 3566 -4410.62 -67.3519 -55.791 -67.3519 -4411.77 31.2624 -55.791 31.2624 -3867.85 GPRESSURE: 3566 -4399.55 -67.0038 -53.9163 -63.2799 -4397.17 31.4333 -52.9857 31.9898 -3854.8 ENERGY: 3566 2611.1746 3607.5568 5540.7368 9.4063 -91224.4889 2450.8577 0.0000 0.0000 0.0000 -77004.7568 0.0000 -77004.7568 -77004.7568 0.0000 -4230.0797 -4217.1748 329585.6008 -4230.0797 -4217.1748 LINE MINIMIZER BRACKET: DX 0.000436443 4.84937e-05 DU -0.320996 0.0164433 DUDX -1133.05 -99.9302 15.1134 PRESSURE: 3567 -4410.88 -67.3662 -55.7984 -67.3662 -4412.04 31.2738 -55.7984 31.2738 -3868.14 GPRESSURE: 3567 -4399.58 -67.0279 -53.9095 -63.2931 -4397.2 31.4472 -52.9783 31.9999 -3854.86 ENERGY: 3567 2611.2595 3607.5765 5540.7364 9.4065 -91224.6103 2450.8726 0.0000 0.0000 0.0000 -77004.7588 0.0000 -77004.7588 -77004.7588 0.0000 -4230.3510 -4217.2146 329585.6008 -4230.3510 -4217.2146 LINE MINIMIZER BRACKET: DX 5.51919e-06 4.29745e-05 DU -0.00207531 0.0185187 DUDX -99.9302 -86.8318 15.1134 PRESSURE: 3568 -4411.08 -67.3781 -55.7999 -67.3781 -4412.24 31.2834 -55.7999 31.2834 -3868.35 GPRESSURE: 3568 -4399.6 -67.0476 -53.8995 -63.3042 -4397.22 31.4585 -52.9687 32.0087 -3854.9 ENERGY: 3568 2611.3256 3607.5919 5540.7361 9.4067 -91224.6988 2450.8842 0.0000 0.0000 0.0000 -77004.7544 0.0000 -77004.7544 -77004.7544 0.0000 -4230.5554 -4217.2385 329585.6008 -4230.5554 -4217.2385 LINE MINIMIZER BRACKET: DX 5.51919e-06 4.29745e-06 DU -0.00207531 0.0043978 DUDX -99.9302 -86.8318 -76.6325 PRESSURE: 3569 -4410.88 -67.3662 -55.7984 -67.3662 -4412.04 31.2738 -55.7984 31.2738 -3868.14 GPRESSURE: 3569 -4399.58 -67.0279 -53.9095 -63.2931 -4397.2 31.4472 -52.9783 31.9999 -3854.86 ENERGY: 3569 2611.2595 3607.5765 5540.7364 9.4065 -91224.6103 2450.8726 0.0000 0.0000 0.0000 -77004.7588 0.0000 -77004.7588 -77004.7588 0.0000 -4230.3510 -4217.2146 329585.6008 -4230.3510 -4217.2146 LINE MINIMIZER REDUCING GRADIENT FROM 2399.2 TO 2.3992 PRESSURE: 3570 -4421.4 -65.245 -54.8113 -65.245 -4423.4 29.9424 -54.8113 29.9424 -3872.6 GPRESSURE: 3570 -4397 -66.419 -51.8993 -62.4588 -4396.45 30.4271 -51.9471 30.4903 -3846.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2615.4678 3608.6962 5540.7370 9.3691 -91231.9002 2451.8835 0.0000 0.0000 0.0000 -77005.7466 0.0000 -77005.7466 -77005.7466 0.0000 -4239.1325 -4213.3928 329585.6008 -4239.1325 -4213.3928 PRESSURE: 3571 -4432.5 -63.1227 -53.8091 -63.1227 -4435.2 28.6371 -53.8091 28.6371 -3877.57 GPRESSURE: 3571 -4394.52 -65.8081 -49.8511 -61.6295 -4395.68 29.4259 -50.8854 28.9884 -3838.6 ENERGY: 3571 2620.2712 3610.0063 5540.7478 9.3427 -91239.1864 2452.9520 0.0000 0.0000 0.0000 -77005.8664 0.0000 -77005.8664 -77005.8664 0.0000 -4248.4222 -4209.5986 329585.6008 -4248.4222 -4209.5986 PRESSURE: 3572 -4456.45 -58.9562 -51.7844 -58.9562 -4460.63 26.1251 -51.7844 26.1251 -3889.17 GPRESSURE: 3572 -4389.85 -64.6904 -45.6948 -60.0683 -4394.53 27.505 -48.6925 26.0558 -3822.54 ENERGY: 3572 2631.6655 3613.1976 5540.8004 9.3227 -91253.9384 2455.2676 0.0000 0.0000 0.0000 -77003.6846 0.0000 -77003.6846 -77003.6846 0.0000 -4268.7466 -4202.3067 329585.6008 -4268.7466 -4202.3067 LINE MINIMIZER BRACKET: DX 0.000599228 0.00119846 DU -0.119801 2.18177 DUDX -976.483 449.018 3313.87 PRESSURE: 3573 -4428.59 -63.85 -54.1721 -63.85 -4431.06 29.0778 -54.1721 29.0778 -3875.78 GPRESSURE: 3573 -4395.37 -66.0151 -50.5801 -61.9094 -4395.94 29.7607 -51.2723 29.501 -3841.39 ENERGY: 3573 2618.5421 3609.5315 5540.7429 9.3505 -91236.6591 2452.5758 0.0000 0.0000 0.0000 -77005.9163 0.0000 -77005.9163 -77005.9163 0.0000 -4245.1427 -4210.9003 329585.6008 -4245.1427 -4210.9003 LINE MINIMIZER BRACKET: DX 0.000391918 0.000207309 DU -0.16974 0.0499388 DUDX -976.483 -44.53 449.018 PRESSURE: 3574 -4428.99 -63.7786 -54.1341 -63.7786 -4431.47 29.0338 -54.1341 29.0338 -3875.97 GPRESSURE: 3574 -4395.29 -65.9952 -50.5053 -61.8824 -4395.91 29.7274 -51.2318 29.4498 -3841.13 ENERGY: 3574 2618.7118 3609.5780 5540.7434 9.3497 -91236.9173 2452.6131 0.0000 0.0000 0.0000 -77005.9214 0.0000 -77005.9214 -77005.9214 0.0000 -4245.4742 -4210.7765 329585.6008 -4245.4742 -4210.7765 LINE MINIMIZER BRACKET: DX 2.07309e-05 0.000186578 DU -0.00509543 0.0550342 DUDX -44.53 4.76853 449.018 PRESSURE: 3575 -4428.95 -63.786 -54.1382 -63.786 -4431.43 29.0384 -54.1382 29.0384 -3875.95 GPRESSURE: 3575 -4395.3 -65.9975 -50.5131 -61.8853 -4395.91 29.731 -51.2361 29.455 -3841.16 ENERGY: 3575 2618.6948 3609.5733 5540.7433 9.3498 -91236.8930 2452.6093 0.0000 0.0000 0.0000 -77005.9225 0.0000 -77005.9225 -77005.9225 0.0000 -4245.4429 -4210.7908 329585.6008 -4245.4429 -4210.7908 LINE MINIMIZER BRACKET: DX 1.86578e-05 2.07309e-06 DU -0.00617178 0.00107635 DUDX -44.53 -0.169101 4.76853 LINE MINIMIZER REDUCING GRADIENT FROM 2310.35 TO 2.31035 PRESSURE: 3576 -4408.18 -63.1052 -52.9646 -63.1052 -4406.49 29.9326 -52.9646 29.9326 -3856.29 GPRESSURE: 3576 -4394.84 -65.3264 -49.6405 -61.4049 -4393.13 30.3624 -51.4192 29.789 -3840.66 ENERGY: 3576 2611.1890 3608.0579 5540.7257 9.3418 -91229.7630 2453.5188 0.0000 0.0000 0.0000 -77006.9298 0.0000 -77006.9298 -77006.9298 0.0000 -4223.6507 -4209.5434 329585.6008 -4223.6507 -4209.5434 PRESSURE: 3577 -4387.92 -62.4032 -51.7763 -62.4032 -4381.95 30.8212 -51.7763 30.8212 -3837.06 GPRESSURE: 3577 -4394.43 -64.6463 -48.7461 -60.9159 -4390.27 30.9717 -51.5808 30.1045 -3840.12 ENERGY: 3577 2604.2437 3606.7262 5540.7191 9.3523 -91222.5799 2454.4791 0.0000 0.0000 0.0000 -77007.0594 0.0000 -77007.0594 -77007.0594 0.0000 -4202.3086 -4208.2712 329585.6008 -4202.3086 -4208.2712 PRESSURE: 3578 -4348.92 -61.0264 -49.3759 -61.0264 -4334.63 32.6212 -49.3759 32.6212 -3800.26 GPRESSURE: 3578 -4393.68 -63.3466 -46.8963 -59.9881 -4384.89 32.1757 -51.8571 30.7109 -3839.21 ENERGY: 3578 2592.0348 3604.6140 5540.7390 9.4291 -91208.3040 2456.5559 0.0000 0.0000 0.0000 -77004.9313 0.0000 -77004.9313 -77004.9313 0.0000 -4161.2660 -4205.9295 329585.6008 -4161.2660 -4205.9295 LINE MINIMIZER BRACKET: DX 0.000593093 0.00118619 DU -0.12961 2.12812 DUDX -938.12 435.805 3190.77 PRESSURE: 3579 -4394.6 -62.6264 -52.1676 -62.6264 -4390.12 30.5113 -52.1676 30.5113 -3843.41 GPRESSURE: 3579 -4394.56 -64.8617 -49.0412 -61.0676 -4391.27 30.7593 -51.5231 29.9874 -3840.3 ENERGY: 3579 2606.4944 3607.1493 5540.7201 9.3468 -91224.9881 2454.1536 0.0000 0.0000 0.0000 -77007.1239 0.0000 -77007.1239 -77007.1239 0.0000 -4209.3779 -4208.7098 329585.6008 -4209.3779 -4208.7098 LINE MINIMIZER BRACKET: DX 0.000395586 0.000197508 DU -0.194186 0.0645761 DUDX -938.12 -21.8935 435.805 PRESSURE: 3580 -4393.93 -62.6098 -52.1317 -62.6098 -4389.3 30.5414 -52.1317 30.5414 -3842.78 GPRESSURE: 3580 -4394.55 -64.846 -49.0154 -61.0584 -4391.17 30.78 -51.532 29.9982 -3840.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2606.2665 3607.1061 5540.7199 9.3472 -91224.7515 2454.1859 0.0000 0.0000 0.0000 -77007.1258 0.0000 -77007.1258 -77007.1258 0.0000 -4208.6733 -4208.6712 329585.6008 -4208.6733 -4208.6712 LINE MINIMIZER BRACKET: DX 1.97508e-05 0.000177757 DU -0.00189771 0.0664739 DUDX -21.8935 23.8642 435.805 PRESSURE: 3581 -4394 -62.6124 -52.1352 -62.6124 -4389.38 30.5388 -52.1352 30.5388 -3842.85 GPRESSURE: 3581 -4394.55 -64.8486 -49.0178 -61.0604 -4391.18 30.7784 -51.5315 29.9973 -3840.29 ENERGY: 3581 2606.2893 3607.1104 5540.7200 9.3472 -91224.7741 2454.1827 0.0000 0.0000 0.0000 -77007.1246 0.0000 -77007.1246 -77007.1246 0.0000 -4208.7426 -4208.6737 329585.6008 -4208.7426 -4208.6737 LINE MINIMIZER BRACKET: DX 1.97508e-06 0.000177757 DU -0.00120652 0.0664739 DUDX 19.2822 23.8642 435.805 PRESSURE: 3582 -4393.93 -62.6098 -52.1317 -62.6098 -4389.3 30.5414 -52.1317 30.5414 -3842.78 GPRESSURE: 3582 -4394.55 -64.846 -49.0154 -61.0584 -4391.17 30.78 -51.532 29.9982 -3840.29 ENERGY: 3582 2606.2665 3607.1061 5540.7199 9.3472 -91224.7515 2454.1859 0.0000 0.0000 0.0000 -77007.1259 0.0000 -77007.1259 -77007.1259 0.0000 -4208.6733 -4208.6712 329585.6008 -4208.6733 -4208.6712 LINE MINIMIZER REDUCING GRADIENT FROM 1995.9 TO 1.9959 PRESSURE: 3583 -4374.04 -63.9767 -52.3052 -63.9767 -4369.66 30.1713 -52.3052 30.1713 -3825.16 GPRESSURE: 3583 -4392.5 -65.4552 -49.1731 -61.8713 -4389.19 30.688 -52.3382 30.2663 -3840.73 ENERGY: 3583 2600.5892 3605.6587 5540.6574 9.3286 -91219.3755 2455.0592 0.0000 0.0000 0.0000 -77008.0825 0.0000 -77008.0825 -77008.0825 0.0000 -4189.6194 -4207.4706 329585.6008 -4189.6194 -4207.4706 PRESSURE: 3584 -4354.56 -65.336 -52.4589 -65.336 -4350.51 29.7831 -52.4589 29.7831 -3808.01 GPRESSURE: 3584 -4390.44 -66.0586 -49.2995 -62.6737 -4387.28 30.5637 -53.1142 30.5047 -3841.21 ENERGY: 3584 2595.3192 3604.3634 5540.6042 9.3221 -91214.0161 2455.9715 0.0000 0.0000 0.0000 -77008.4357 0.0000 -77008.4357 -77008.4357 0.0000 -4171.0260 -4206.3107 329585.6008 -4171.0260 -4206.3107 PRESSURE: 3585 -4317.03 -68.0785 -52.8994 -68.0785 -4313.37 28.9776 -52.8994 28.9776 -3774.79 GPRESSURE: 3585 -4386.51 -67.277 -49.6487 -64.3065 -4383.42 30.2524 -54.7568 30.9064 -3841.97 ENERGY: 3585 2586.0022 3602.2288 5540.5260 9.3454 -91203.2145 2457.9155 0.0000 0.0000 0.0000 -77007.1965 0.0000 -77007.1965 -77007.1965 0.0000 -4135.0640 -4203.9630 329585.6008 -4135.0640 -4203.9630 LINE MINIMIZER BRACKET: DX 0.000627385 0.00125477 DU -0.353247 1.23916 DUDX -1019.56 -42.4014 1915.84 PRESSURE: 3586 -4350.72 -65.5971 -52.4875 -65.5971 -4346.75 29.6866 -52.4875 29.6866 -3804.64 GPRESSURE: 3586 -4390.04 -66.1664 -49.3228 -62.8238 -4386.92 30.5181 -53.2632 30.5302 -3841.31 ENERGY: 3586 2594.3142 3604.1226 5540.5947 9.3222 -91212.9514 2456.1587 0.0000 0.0000 0.0000 -77008.4390 0.0000 -77008.4390 -77008.4390 0.0000 -4167.3687 -4206.0910 329585.6008 -4167.3687 -4206.0910 LINE MINIMIZER BRACKET: DX 0.000125477 0.00112929 DU -0.00327878 1.24244 DUDX -42.4014 153.134 1915.84 PRESSURE: 3587 -4352.34 -65.4838 -52.4812 -65.4838 -4348.34 29.7176 -52.4812 29.7176 -3806.06 GPRESSURE: 3587 -4390.19 -66.1189 -49.3183 -62.7575 -4387.07 30.5273 -53.2049 30.5085 -3841.25 ENERGY: 3587 2594.7415 3604.2247 5540.5988 9.3221 -91213.3946 2456.0785 0.0000 0.0000 0.0000 -77008.4290 0.0000 -77008.4290 -77008.4290 0.0000 -4168.9150 -4206.1716 329585.6008 -4168.9150 -4206.1716 LINE MINIMIZER BRACKET: DX 5.35934e-05 0.00112929 DU -0.00994786 1.24244 DUDX 69.5636 153.134 1915.84 PRESSURE: 3588 -4350.72 -65.5971 -52.4875 -65.5971 -4346.75 29.6866 -52.4875 29.6866 -3804.64 GPRESSURE: 3588 -4390.04 -66.1664 -49.3228 -62.8238 -4386.92 30.5181 -53.2632 30.5302 -3841.31 ENERGY: 3588 2594.3142 3604.1226 5540.5947 9.3222 -91212.9513 2456.1587 0.0000 0.0000 0.0000 -77008.4390 0.0000 -77008.4390 -77008.4390 0.0000 -4167.3687 -4206.0910 329585.6008 -4167.3687 -4206.0910 LINE MINIMIZER REDUCING GRADIENT FROM 2429.88 TO 2.42988 PRESSURE: 3589 -4367.89 -62.8416 -51.5546 -62.8416 -4363.12 28.0404 -51.5546 28.0404 -3816.05 GPRESSURE: 3589 -4389.54 -64.1149 -48.7031 -61.529 -4384.92 29.1964 -53.3798 29.421 -3835.18 ENERGY: 3589 2600.2112 3605.9590 5540.5299 9.2903 -91222.8001 2457.4138 0.0000 0.0000 0.0000 -77009.3959 0.0000 -77009.3959 -77009.3959 0.0000 -4182.3538 -4203.2110 329585.6008 -4182.3538 -4203.2110 PRESSURE: 3590 -4385.66 -60.0783 -50.6354 -60.0783 -4380.05 26.4332 -50.6354 26.4332 -3828.03 GPRESSURE: 3590 -4389.1 -62.0624 -48.0871 -60.2244 -4382.97 27.8973 -53.4972 28.3293 -3829.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2606.5606 3607.9396 5540.4738 9.2675 -91232.6684 2458.7154 0.0000 0.0000 0.0000 -77009.7115 0.0000 -77009.7115 -77009.7115 0.0000 -4197.9166 -4200.3800 329585.6008 -4197.9166 -4200.3800 PRESSURE: 3591 -4422.88 -54.5978 -48.8216 -54.5978 -4415.56 23.1457 -48.8216 23.1457 -3853.85 GPRESSURE: 3591 -4388.32 -58.0089 -46.8587 -57.6754 -4379.14 25.1582 -53.7279 26.0114 -3817.13 ENERGY: 3591 2620.6225 3612.3334 5540.3885 9.2487 -91252.4556 2461.4620 0.0000 0.0000 0.0000 -77008.4006 0.0000 -77008.4006 -77008.4006 0.0000 -4230.7638 -4194.8644 329585.6008 -4230.7638 -4194.8644 LINE MINIMIZER BRACKET: DX 0.000543937 0.00108787 DU -0.315609 1.31087 DUDX -1233.18 -32.4902 2384.26 PRESSURE: 3592 -4389.3 -59.5341 -50.4553 -59.5341 -4383.5 26.1015 -50.4553 26.1015 -3830.49 GPRESSURE: 3592 -4389.04 -61.6609 -47.9684 -59.972 -4382.57 27.6238 -53.5249 28.0985 -3827.85 ENERGY: 3592 2607.8848 3608.3530 5540.4637 9.2640 -91234.6439 2458.9814 0.0000 0.0000 0.0000 -77009.6970 0.0000 -77009.6970 -77009.6970 0.0000 -4201.0979 -4199.8201 329585.6008 -4201.0979 -4199.8201 LINE MINIMIZER BRACKET: DX 0.000543937 0.000108787 DU -0.315609 0.0145266 DUDX -1233.18 -32.4902 208.179 PRESSURE: 3593 -4386.03 -60.0225 -50.6226 -60.0225 -4380.4 26.3992 -50.6226 26.3992 -3828.28 GPRESSURE: 3593 -4389.1 -62.0208 -48.0805 -60.1981 -4382.93 27.8692 -53.5055 28.3052 -3828.95 ENERGY: 3593 2606.6922 3607.9807 5540.4728 9.2671 -91232.8687 2458.7420 0.0000 0.0000 0.0000 -77009.7139 0.0000 -77009.7139 -77009.7139 0.0000 -4198.2369 -4200.3272 329585.6008 -4198.2369 -4200.3272 LINE MINIMIZER BRACKET: DX 1.08787e-05 9.79087e-05 DU -0.00245679 0.0169834 DUDX -32.4902 -8.45201 208.179 PRESSURE: 3594 -4386.36 -59.9809 -50.6127 -59.9809 -4380.71 26.3619 -50.6127 26.3619 -3828.49 GPRESSURE: 3594 -4389.1 -61.9922 -48.076 -60.1823 -4382.9 27.8374 -53.5146 28.2768 -3828.84 ENERGY: 3594 2606.8108 3608.0177 5540.4719 9.2668 -91233.0469 2458.7658 0.0000 0.0000 0.0000 -77009.7140 0.0000 -77009.7140 -77009.7140 0.0000 -4198.5230 -4200.2774 329585.6008 -4198.5230 -4200.2774 LINE MINIMIZER BRACKET: DX 9.79087e-06 8.81179e-05 DU -8.77611e-06 0.0169922 DUDX -8.45201 13.1958 208.179 LINE MINIMIZER REDUCING GRADIENT FROM 2547.33 TO 2.54733 PRESSURE: 3595 -4407.35 -57.6442 -50.2694 -57.6442 -4402.36 26.9081 -50.2694 26.9081 -3854.45 GPRESSURE: 3595 -4389.53 -60.5377 -48.1246 -59.7267 -4383.55 27.6855 -54.0107 27.8976 -3833.17 ENERGY: 3595 2613.1552 3610.0166 5540.4147 9.2777 -91243.8962 2460.3710 0.0000 0.0000 0.0000 -77010.6611 0.0000 -77010.6611 -77010.6611 0.0000 -4221.3876 -4202.0845 329585.6008 -4221.3876 -4202.0845 PRESSURE: 3596 -4428.96 -55.3402 -49.9892 -55.3402 -4424.64 27.5332 -49.9892 27.5332 -3881.05 GPRESSURE: 3596 -4390.04 -59.1192 -48.2317 -59.3082 -4384.32 27.5975 -54.5628 27.5742 -3837.62 ENERGY: 3596 2620.0727 3612.1888 5540.3710 9.3040 -91254.7958 2462.0211 0.0000 0.0000 0.0000 -77010.8383 0.0000 -77010.8383 -77010.8383 0.0000 -4244.8826 -4203.9935 329585.6008 -4244.8826 -4203.9935 PRESSURE: 3597 -4474.03 -50.7785 -49.3767 -50.7785 -4470.84 28.8175 -49.3767 28.8175 -3936 GPRESSURE: 3597 -4391.38 -56.3652 -48.3641 -58.5347 -4385.94 27.409 -55.5902 26.9181 -3846.64 ENERGY: 3597 2635.6315 3617.0537 5540.3242 9.4030 -91276.6273 2465.4601 0.0000 0.0000 0.0000 -77008.7549 0.0000 -77008.7549 -77008.7549 0.0000 -4293.6224 -4207.9857 329585.6008 -4293.6224 -4207.9857 LINE MINIMIZER BRACKET: DX 0.000549056 0.00109811 DU -0.177225 2.08348 DUDX -1069.47 411.843 3390.11 PRESSURE: 3598 -4422.85 -55.9679 -50.0576 -55.9679 -4418.31 27.3416 -50.0576 27.3416 -3873.54 GPRESSURE: 3598 -4389.9 -59.4983 -48.1891 -59.4036 -4384.07 27.6064 -54.3994 27.6501 -3836.38 ENERGY: 3598 2618.0758 3611.5624 5540.3819 9.2951 -91251.7372 2461.5539 0.0000 0.0000 0.0000 -77010.8681 0.0000 -77010.8681 -77010.8681 0.0000 -4238.2352 -4203.4502 329585.6008 -4238.2352 -4203.4502 LINE MINIMIZER BRACKET: DX 0.000395151 0.000153905 DU -0.206983 0.0297577 DUDX -1069.47 -3.69046 411.843 PRESSURE: 3599 -4423.44 -55.905 -50.0462 -55.905 -4418.94 27.3532 -50.0462 27.3532 -3874.28 GPRESSURE: 3599 -4389.9 -59.4609 -48.1889 -59.3936 -4384.09 27.5976 -54.4115 27.6351 -3836.49 ENERGY: 3599 2618.2735 3611.6244 5540.3807 9.2959 -91252.0333 2461.6005 0.0000 0.0000 0.0000 -77010.8583 0.0000 -77010.8583 -77010.8583 0.0000 -4238.8865 -4203.4935 329585.6008 -4238.8865 -4203.4935 LINE MINIMIZER BRACKET: DX 0.000395151 1.53905e-05 DU -0.206983 0.00975858 DUDX -1069.47 -3.69046 37.847 PRESSURE: 3600 -4422.91 -55.9604 -50.0566 -55.9604 -4418.38 27.3403 -50.0566 27.3403 -3873.62 GPRESSURE: 3600 -4389.9 -59.4933 -48.1891 -59.4014 -4384.08 27.6031 -54.401 27.646 -3836.39 TIMING: 3600 CPU: 36.2221, 0.00974754/step Wall: 36.2221, 0.00974754/step, 0.00108306 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 2618.0955 3611.5686 5540.3817 9.2951 -91251.7680 2461.5586 0.0000 0.0000 0.0000 -77010.8684 0.0000 -77010.8684 -77010.8684 0.0000 -4238.3017 -4203.4559 329585.6008 -4238.3017 -4203.4559 LINE MINIMIZER BRACKET: DX 1.53905e-06 1.38514e-05 DU -0.000267359 0.0100259 DUDX -3.69046 0.458166 37.847 LINE MINIMIZER REDUCING GRADIENT FROM 2377.26 TO 2.37726 PRESSURE: 3601 -4407.8 -57.9175 -51.0129 -57.9175 -4407.71 25.9112 -51.0129 25.9112 -3856.54 GPRESSURE: 3601 -4387.23 -60.8812 -48.6382 -61.4958 -4385.37 26.056 -54.7541 25.93 -3833.75 ENERGY: 3601 2614.4029 3610.0109 5540.3171 9.3137 -91248.6189 2462.7130 0.0000 0.0000 0.0000 -77011.8613 0.0000 -77011.8613 -77011.8613 0.0000 -4224.0191 -4202.1180 329585.6008 -4224.0191 -4202.1180 PRESSURE: 3602 -4393.18 -59.8698 -51.9327 -59.8698 -4397.52 24.5122 -51.9327 24.5122 -3839.9 GPRESSURE: 3602 -4384.56 -62.2681 -49.0383 -63.5802 -4386.65 24.5235 -55.0645 24.2271 -3831.05 ENERGY: 3602 2611.2021 3608.6178 5540.2632 9.3485 -91245.4129 2463.9093 0.0000 0.0000 0.0000 -77012.0721 0.0000 -77012.0721 -77012.0721 0.0000 -4210.1991 -4200.7539 329585.6008 -4210.1991 -4200.7539 PRESSURE: 3603 -4365.76 -63.8221 -53.9203 -63.8221 -4378.85 21.6672 -53.9203 21.6672 -3808.43 GPRESSURE: 3603 -4379.59 -65.0904 -49.9649 -67.8028 -4389.53 21.3588 -55.8182 20.7283 -3825.95 ENERGY: 3603 2606.2753 3606.3255 5540.1875 9.4668 -91239.1726 2466.4314 0.0000 0.0000 0.0000 -77010.4862 0.0000 -77010.4862 -77010.4862 0.0000 -4184.3453 -4198.3544 329585.6008 -4184.3453 -4198.3544 LINE MINIMIZER BRACKET: DX 0.000564045 0.00112809 DU -0.210727 1.58586 DUDX -1101.31 175.567 2733.91 PRESSURE: 3604 -4395.45 -59.5574 -51.7898 -59.5574 -4399.11 24.7574 -51.7898 24.7574 -3842.52 GPRESSURE: 3604 -4384.96 -62.0476 -48.9779 -63.2457 -4386.44 24.7934 -55.0187 24.5235 -3831.47 ENERGY: 3604 2611.6807 3608.8294 5540.2710 9.3418 -91245.9125 2463.7152 0.0000 0.0000 0.0000 -77012.0742 0.0000 -77012.0742 -77012.0742 0.0000 -4212.3576 -4200.9543 329585.6008 -4212.3576 -4200.9543 LINE MINIMIZER BRACKET: DX 0.000473883 9.01617e-05 DU -0.212879 0.00215194 DUDX -1101.31 -28.5067 175.567 PRESSURE: 3605 -4394.82 -59.6481 -51.8363 -59.6481 -4398.67 24.6879 -51.8363 24.6879 -3841.79 GPRESSURE: 3605 -4384.83 -62.1141 -49.0019 -63.3427 -4386.49 24.7175 -55.0387 24.4408 -3831.34 ENERGY: 3605 2611.5492 3608.7714 5540.2689 9.3436 -91245.7684 2463.7679 0.0000 0.0000 0.0000 -77012.0674 0.0000 -77012.0674 -77012.0674 0.0000 -4211.7594 -4200.8901 329585.6008 -4211.7594 -4200.8901 LINE MINIMIZER BRACKET: DX 0.000473883 2.4537e-05 DU -0.212879 0.00682967 DUDX -1101.31 -28.5067 27.0612 PRESSURE: 3606 -4395.38 -59.5653 -51.7978 -59.5653 -4399.06 24.7516 -51.7978 24.7516 -3842.45 GPRESSURE: 3606 -4384.94 -62.053 -48.9839 -63.2542 -4386.44 24.7869 -55.0242 24.5162 -3831.46 ENERGY: 3606 2611.6675 3608.8236 5540.2708 9.3420 -91245.8971 2463.7205 0.0000 0.0000 0.0000 -77012.0726 0.0000 -77012.0726 -77012.0726 0.0000 -4212.2966 -4200.9468 329585.6008 -4212.2966 -4200.9468 LINE MINIMIZER BRACKET: DX 0.000473883 2.4537e-06 DU -0.212879 0.00157028 DUDX -1101.31 -28.5067 -22.9308 PRESSURE: 3607 -4395.45 -59.5574 -51.7898 -59.5574 -4399.11 24.7574 -51.7898 24.7574 -3842.52 GPRESSURE: 3607 -4384.96 -62.0476 -48.9779 -63.2457 -4386.44 24.7934 -55.0187 24.5235 -3831.47 ENERGY: 3607 2611.6807 3608.8294 5540.2710 9.3418 -91245.9125 2463.7152 0.0000 0.0000 0.0000 -77012.0742 0.0000 -77012.0742 -77012.0742 0.0000 -4212.3576 -4200.9543 329585.6008 -4212.3576 -4200.9543 LINE MINIMIZER REDUCING GRADIENT FROM 2105.32 TO 2.10532 PRESSURE: 3608 -4373.52 -61.0435 -51.5593 -61.0435 -4373.76 24.263 -51.5593 24.263 -3818.24 GPRESSURE: 3608 -4384.72 -63.1022 -48.8161 -64.1722 -4382.94 25.4491 -54.2399 24.4363 -3829.74 ENERGY: 3608 2604.5343 3606.5875 5540.2452 9.3360 -91238.1763 2464.4441 0.0000 0.0000 0.0000 -77013.0292 0.0000 -77013.0292 -77013.0292 0.0000 -4188.5052 -4199.1330 329585.6008 -4188.5052 -4199.1330 PRESSURE: 3609 -4351.97 -62.4659 -51.3847 -62.4659 -4348.85 23.7792 -51.3847 23.7792 -3794.5 GPRESSURE: 3609 -4384.42 -64.0999 -48.7135 -65.0401 -4379.47 26.1124 -53.5211 24.3491 -3828.12 ENERGY: 3609 2597.8352 3604.5102 5540.2285 9.3422 -91230.4282 2465.2084 0.0000 0.0000 0.0000 -77013.3037 0.0000 -77013.3037 -77013.3037 0.0000 -4165.1073 -4197.3372 329585.6008 -4165.1073 -4197.3372 PRESSURE: 3610 -4310.46 -65.3646 -51.0008 -65.3646 -4300.47 22.8566 -51.0008 22.8566 -3748.38 GPRESSURE: 3610 -4384.13 -66.1664 -48.488 -66.8564 -4372.65 27.4579 -52.0568 24.1892 -3824.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2585.7787 3600.8491 5540.2229 9.3905 -91214.9773 2466.8456 0.0000 0.0000 0.0000 -77011.8906 0.0000 -77011.8906 -77011.8906 0.0000 -4119.7677 -4193.9063 329585.6008 -4119.7677 -4193.9063 LINE MINIMIZER BRACKET: DX 0.000595653 0.00119131 DU -0.2745 1.41315 DUDX -993.248 119.274 2347.68 PRESSURE: 3611 -4354.14 -62.3222 -51.3999 -62.3222 -4351.39 23.8236 -51.3999 23.8236 -3796.94 GPRESSURE: 3611 -4384.43 -64.0008 -48.722 -64.9529 -4379.83 26.0395 -53.5915 24.3532 -3828.3 ENERGY: 3611 2598.5033 3604.7161 5540.2298 9.3410 -91231.2251 2465.1282 0.0000 0.0000 0.0000 -77013.3067 0.0000 -77013.3067 -77013.3067 0.0000 -4167.4915 -4197.5204 329585.6008 -4167.4915 -4197.5204 LINE MINIMIZER BRACKET: DX 0.000534419 6.12345e-05 DU -0.277512 0.00301198 DUDX -993.248 4.9117 119.274 PRESSURE: 3612 -4356.08 -62.198 -51.4163 -62.198 -4353.62 23.8798 -51.4163 23.8798 -3799.06 GPRESSURE: 3612 -4384.47 -63.915 -48.7306 -64.8782 -4380.14 25.9936 -53.6569 24.3739 -3828.45 ENERGY: 3612 2599.0902 3604.8973 5540.2310 9.3400 -91231.9274 2465.0585 0.0000 0.0000 0.0000 -77013.3104 0.0000 -77013.3104 -77013.3104 0.0000 -4169.5844 -4197.6889 329585.6008 -4169.5844 -4197.6889 LINE MINIMIZER BRACKET: DX 0.000480977 5.34419e-05 DU -0.281142 0.00362952 DUDX -993.248 -94.9275 4.9117 PRESSURE: 3613 -4355.52 -62.2417 -51.4123 -62.2417 -4352.97 23.8645 -51.4123 23.8645 -3798.45 GPRESSURE: 3613 -4384.47 -63.9475 -48.7286 -64.9074 -4380.05 26.0079 -53.6388 24.3686 -3828.42 ENERGY: 3613 2598.9188 3604.8444 5540.2307 9.3403 -91231.7280 2465.0787 0.0000 0.0000 0.0000 -77013.3152 0.0000 -77013.3152 -77013.3152 0.0000 -4168.9802 -4197.6460 329585.6008 -4168.9802 -4197.6460 LINE MINIMIZER BRACKET: DX 1.55767e-05 3.78652e-05 DU -0.00482202 0.00845154 DUDX -94.9275 -65.7992 4.9117 PRESSURE: 3614 -4355.36 -62.2508 -51.4102 -62.2508 -4352.79 23.8572 -51.4102 23.8572 -3798.27 GPRESSURE: 3614 -4384.46 -63.9536 -48.7272 -64.9125 -4380.03 26.009 -53.6329 24.3639 -3828.4 ENERGY: 3614 2598.8714 3604.8297 5540.2306 9.3404 -91231.6683 2465.0844 0.0000 0.0000 0.0000 -77013.3118 0.0000 -77013.3118 -77013.3118 0.0000 -4168.8077 -4197.6288 329585.6008 -4168.8077 -4197.6288 LINE MINIMIZER BRACKET: DX 1.55767e-05 4.31055e-06 DU -0.00482202 0.00333714 DUDX -94.9275 -65.7992 -57.7532 PRESSURE: 3615 -4355.52 -62.2417 -51.4123 -62.2417 -4352.97 23.8645 -51.4123 23.8645 -3798.45 GPRESSURE: 3615 -4384.47 -63.9475 -48.7286 -64.9073 -4380.05 26.0079 -53.6389 24.3686 -3828.42 ENERGY: 3615 2598.9188 3604.8444 5540.2307 9.3403 -91231.7280 2465.0787 0.0000 0.0000 0.0000 -77013.3152 0.0000 -77013.3152 -77013.3152 0.0000 -4168.9802 -4197.6460 329585.6008 -4168.9802 -4197.6460 LINE MINIMIZER REDUCING GRADIENT FROM 2151.94 TO 2.15194 PRESSURE: 3616 -4362.21 -62.1249 -51.1026 -62.1249 -4359.59 23.9343 -51.1026 23.9343 -3814.01 GPRESSURE: 3616 -4381.89 -64.3046 -49.1078 -65.1636 -4377.93 26.776 -53.1401 24.1484 -3832.54 ENERGY: 3616 2601.1245 3605.5956 5540.2693 9.3266 -91236.8155 2466.2295 0.0000 0.0000 0.0000 -77014.2699 0.0000 -77014.2699 -77014.2699 0.0000 -4178.6032 -4197.4515 329585.6008 -4178.6032 -4197.4515 PRESSURE: 3617 -4369.31 -62.0163 -50.7623 -62.0163 -4366.62 23.9727 -50.7623 23.9727 -3829.99 GPRESSURE: 3617 -4379.28 -64.6809 -49.4609 -65.4314 -4375.8 27.5051 -52.6109 23.893 -3836.64 ENERGY: 3617 2603.8104 3606.5281 5540.3176 9.3257 -91241.8502 2467.4164 0.0000 0.0000 0.0000 -77014.4519 0.0000 -77014.4519 -77014.4519 0.0000 -4188.6387 -4197.2383 329585.6008 -4188.6387 -4197.2383 PRESSURE: 3618 -4384.86 -61.855 -50.0243 -61.855 -4382.12 24.0986 -50.0243 24.0986 -3863.51 GPRESSURE: 3618 -4374.15 -65.491 -50.1289 -66.0346 -4371.67 28.996 -51.5134 23.4218 -3845.09 ENERGY: 3618 2610.6274 3608.9372 5540.4434 9.3625 -91251.9489 2469.9012 0.0000 0.0000 0.0000 -77012.6772 0.0000 -77012.6772 -77012.6772 0.0000 -4210.1648 -4196.9702 329585.6008 -4210.1648 -4196.9702 LINE MINIMIZER BRACKET: DX 0.000586761 0.00117352 DU -0.182031 1.77468 DUDX -937.053 280.699 2727.1 PRESSURE: 3619 -4367.61 -62.0532 -50.8553 -62.0532 -4364.87 23.967 -50.8553 23.967 -3826.17 GPRESSURE: 3619 -4379.92 -64.6007 -49.388 -65.3793 -4376.27 27.3368 -52.7492 23.9581 -3835.68 ENERGY: 3619 2603.1290 3606.2902 5540.3053 9.3248 -91240.6580 2467.1312 0.0000 0.0000 0.0000 -77014.4775 0.0000 -77014.4775 -77014.4775 0.0000 -4186.2163 -4197.2897 329585.6008 -4186.2163 -4197.2897 LINE MINIMIZER BRACKET: DX 0.000447401 0.00013936 DU -0.207607 0.0255756 DUDX -937.053 -9.00353 280.699 PRESSURE: 3620 -4367.78 -62.0403 -50.8419 -62.0403 -4365.04 23.9662 -50.8419 23.9662 -3826.54 GPRESSURE: 3620 -4379.86 -64.5995 -49.3913 -65.3747 -4376.21 27.3519 -52.7311 23.9503 -3835.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2603.1959 3606.3136 5540.3065 9.3249 -91240.7734 2467.1596 0.0000 0.0000 0.0000 -77014.4729 0.0000 -77014.4729 -77014.4729 0.0000 -4186.4528 -4197.2804 329585.6008 -4186.4528 -4197.2804 LINE MINIMIZER BRACKET: DX 0.000447401 1.3936e-05 DU -0.207607 0.00455361 DUDX -937.053 -9.00353 19.9628 PRESSURE: 3621 -4367.63 -62.0546 -50.852 -62.0546 -4364.89 23.9665 -50.852 23.9665 -3826.21 GPRESSURE: 3621 -4379.92 -64.6031 -49.3862 -65.3814 -4376.26 27.3379 -52.7457 23.9568 -3835.69 ENERGY: 3621 2603.1357 3606.2926 5540.3054 9.3248 -91240.6696 2467.1341 0.0000 0.0000 0.0000 -77014.4771 0.0000 -77014.4771 -77014.4771 0.0000 -4186.2401 -4197.2889 329585.6008 -4186.2401 -4197.2889 LINE MINIMIZER BRACKET: DX 0.000447401 1.3936e-06 DU -0.207607 0.000361661 DUDX -937.053 -9.00353 -6.11204 PRESSURE: 3622 -4367.61 -62.0532 -50.8553 -62.0532 -4364.87 23.967 -50.8553 23.967 -3826.17 GPRESSURE: 3622 -4379.92 -64.6007 -49.388 -65.3793 -4376.27 27.3368 -52.7492 23.9581 -3835.68 ENERGY: 3622 2603.1290 3606.2902 5540.3053 9.3248 -91240.6580 2467.1312 0.0000 0.0000 0.0000 -77014.4775 0.0000 -77014.4775 -77014.4775 0.0000 -4186.2163 -4197.2897 329585.6008 -4186.2163 -4197.2897 LINE MINIMIZER REDUCING GRADIENT FROM 2075.54 TO 2.07554 PRESSURE: 3623 -4392.97 -63.0255 -52.6018 -63.0255 -4391.54 23.0197 -52.6018 23.0197 -3843.23 GPRESSURE: 3623 -4381.72 -65.5475 -51.0463 -66.4153 -4379.89 26.6013 -53.1128 23.4169 -3830.57 ENERGY: 3623 2610.9398 3608.0912 5540.2862 9.3105 -91252.4556 2468.4414 0.0000 0.0000 0.0000 -77015.3865 0.0000 -77015.3865 -77015.3865 0.0000 -4209.2491 -4197.3898 329585.6008 -4209.2491 -4197.3898 PRESSURE: 3624 -4418.89 -64.0414 -54.3957 -64.0414 -4418.69 22.0513 -54.3957 22.0513 -3860.6 GPRESSURE: 3624 -4383.64 -66.5298 -52.7551 -67.4936 -4383.56 25.8356 -53.5294 22.8388 -3825.32 ENERGY: 3624 2619.1798 3610.0393 5540.2746 9.3049 -91264.2438 2469.7884 0.0000 0.0000 0.0000 -77015.6568 0.0000 -77015.6568 -77015.6568 0.0000 -4232.7281 -4197.5076 329585.6008 -4232.7281 -4197.5076 PRESSURE: 3625 -4471.99 -66.1486 -58.0303 -66.1486 -4474.3 20.1746 -58.0303 20.1746 -3896.92 GPRESSURE: 3625 -4387.49 -68.5688 -56.2175 -69.7251 -4390.91 24.3174 -54.405 21.6966 -3815.14 ENERGY: 3625 2636.9515 3614.3762 5540.2735 9.3200 -91287.8320 2472.5953 0.0000 0.0000 0.0000 -77014.3155 0.0000 -77014.3155 -77014.3155 0.0000 -4281.0710 -4197.8457 329585.6008 -4281.0710 -4197.8457 LINE MINIMIZER BRACKET: DX 0.000583471 0.00116694 DU -0.270361 1.34138 DUDX -1009.38 59.0284 2204.51 PRESSURE: 3626 -4416.28 -63.9364 -54.218 -63.9364 -4415.97 22.1422 -54.218 22.1422 -3858.84 GPRESSURE: 3626 -4383.45 -66.4286 -52.5861 -67.3821 -4383.2 25.9061 -53.4897 22.8913 -3825.85 ENERGY: 3626 2618.3365 3609.8379 5540.2754 9.3051 -91263.0692 2469.6520 0.0000 0.0000 0.0000 -77015.6624 0.0000 -77015.6624 -77015.6624 0.0000 -4230.3645 -4197.4993 329585.6008 -4230.3645 -4197.4993 LINE MINIMIZER BRACKET: DX 0.000525124 5.83471e-05 DU -0.275878 0.0055167 DUDX -1009.38 -47.9635 59.0284 PRESSURE: 3627 -4416.72 -63.9534 -54.2541 -63.9534 -4416.44 22.125 -54.2541 22.125 -3859.14 GPRESSURE: 3627 -4383.49 -66.4447 -52.6205 -67.4003 -4383.27 25.8924 -53.5022 22.8802 -3825.77 ENERGY: 3627 2618.4781 3609.8717 5540.2752 9.3050 -91263.2722 2469.6749 0.0000 0.0000 0.0000 -77015.6672 0.0000 -77015.6672 -77015.6672 0.0000 -4230.7681 -4197.5067 329585.6008 -4230.7681 -4197.5067 LINE MINIMIZER BRACKET: DX 9.81849e-06 4.85286e-05 DU -0.00480474 0.0103214 DUDX -47.9635 -29.962 59.0284 PRESSURE: 3628 -4416.94 -63.9613 -54.2703 -63.9613 -4416.67 22.1196 -54.2703 22.1196 -3859.29 GPRESSURE: 3628 -4383.51 -66.4522 -52.6356 -67.4089 -4383.3 25.8888 -53.507 22.8779 -3825.72 ENERGY: 3628 2618.5482 3609.8884 5540.2752 9.3050 -91263.3731 2469.6863 0.0000 0.0000 0.0000 -77015.6701 0.0000 -77015.6701 -77015.6701 0.0000 -4230.9685 -4197.5112 329585.6008 -4230.9685 -4197.5112 LINE MINIMIZER BRACKET: DX 4.85286e-06 4.36757e-05 DU -0.0029484 0.0132698 DUDX -29.962 -21.0823 59.0284 PRESSURE: 3629 -4417.14 -63.9672 -54.2796 -63.9672 -4416.87 22.1117 -54.2796 22.1117 -3859.42 GPRESSURE: 3629 -4383.51 -66.4578 -52.6444 -67.4152 -4383.33 25.8826 -53.506 22.8728 -3825.68 ENERGY: 3629 2618.6112 3609.9034 5540.2751 9.3050 -91263.4588 2469.6965 0.0000 0.0000 0.0000 -77015.6676 0.0000 -77015.6676 -77015.6676 0.0000 -4231.1427 -4197.5092 329585.6008 -4231.1427 -4197.5092 LINE MINIMIZER BRACKET: DX 4.85286e-06 4.36757e-06 DU -0.0029484 0.0025275 DUDX -29.962 -21.0823 -13.0766 PRESSURE: 3630 -4416.94 -63.9613 -54.2703 -63.9613 -4416.67 22.1196 -54.2703 22.1196 -3859.29 GPRESSURE: 3630 -4383.51 -66.4522 -52.6356 -67.4089 -4383.3 25.8888 -53.507 22.8779 -3825.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2618.5482 3609.8884 5540.2752 9.3050 -91263.3731 2469.6863 0.0000 0.0000 0.0000 -77015.6701 0.0000 -77015.6701 -77015.6701 0.0000 -4230.9685 -4197.5112 329585.6008 -4230.9685 -4197.5112 LINE MINIMIZER REDUCING GRADIENT FROM 2263.8 TO 2.2638 PRESSURE: 3631 -4412.42 -64.2748 -54.2012 -64.2748 -4408.92 22.7827 -54.2012 22.7827 -3854.96 GPRESSURE: 3631 -4383.71 -66.0245 -52.7144 -66.3039 -4381.12 26.6975 -51.7329 24.0355 -3826.85 ENERGY: 3631 2617.2440 3609.4552 5540.1791 9.3256 -91263.4052 2470.5898 0.0000 0.0000 0.0000 -77016.6115 0.0000 -77016.6115 -77016.6115 0.0000 -4225.4352 -4197.2266 329585.6008 -4225.4352 -4197.2266 PRESSURE: 3632 -4408.32 -64.5613 -54.1025 -64.5613 -4401.66 23.4415 -54.1025 23.4415 -3851.2 GPRESSURE: 3632 -4383.89 -65.5684 -52.7644 -65.1718 -4378.97 27.4909 -49.9348 25.1746 -3828.08 ENERGY: 3632 2616.3306 3609.1697 5540.0938 9.3597 -91263.4386 2471.5326 0.0000 0.0000 0.0000 -77016.9522 0.0000 -77016.9522 -77016.9522 0.0000 -4220.3935 -4196.9761 329585.6008 -4220.3935 -4196.9761 PRESSURE: 3633 -4401.8 -65.1536 -53.8665 -65.1536 -4388.68 24.7982 -53.8665 24.7982 -3845.15 GPRESSURE: 3633 -4384.55 -64.6645 -52.8494 -62.9124 -4374.84 29.0878 -46.2947 27.4652 -3830.63 ENERGY: 3633 2615.6760 3609.0421 5539.9561 9.4679 -91263.5925 2473.5381 0.0000 0.0000 0.0000 -77015.9123 0.0000 -77015.9123 -77015.9123 0.0000 -4211.8777 -4196.6731 329585.6008 -4211.8777 -4196.6731 LINE MINIMIZER BRACKET: DX 0.000554932 0.00110986 DU -0.34077 1.03992 DUDX -1190.34 -115.806 2037.19 PRESSURE: 3634 -4407.6 -64.6205 -54.0502 -64.6205 -4400.29 23.595 -54.0502 23.595 -3850.52 GPRESSURE: 3634 -4383.97 -65.4806 -52.7434 -64.947 -4378.56 27.6718 -49.5412 25.4227 -3828.34 ENERGY: 3634 2616.1948 3609.1304 5540.0781 9.3681 -91263.4687 2471.7259 0.0000 0.0000 0.0000 -77016.9715 0.0000 -77016.9715 -77016.9715 0.0000 -4219.4712 -4196.9573 329585.6008 -4219.4712 -4196.9573 LINE MINIMIZER BRACKET: DX 0.000110986 0.000998877 DU -0.0192482 1.05917 DUDX -115.806 99.3192 2037.19 PRESSURE: 3635 -4407.73 -64.6127 -54.0573 -64.6127 -4400.53 23.5569 -54.0573 23.5569 -3850.65 GPRESSURE: 3635 -4383.95 -65.4995 -52.7445 -64.9904 -4378.63 27.6287 -49.6106 25.3681 -3828.3 ENERGY: 3635 2616.2183 3609.1371 5540.0809 9.3665 -91263.4648 2471.6906 0.0000 0.0000 0.0000 -77016.9714 0.0000 -77016.9714 -77016.9714 0.0000 -4219.6395 -4196.9621 329585.6008 -4219.6395 -4196.9621 LINE MINIMIZER BRACKET: DX 2.02075e-05 0.000998877 DU -0.000126967 1.05917 DUDX 60.1724 99.3192 2037.19 PRESSURE: 3636 -4407.6 -64.6205 -54.0502 -64.6205 -4400.29 23.595 -54.0502 23.595 -3850.52 GPRESSURE: 3636 -4383.97 -65.4806 -52.7434 -64.947 -4378.56 27.6718 -49.5412 25.4227 -3828.34 ENERGY: 3636 2616.1948 3609.1304 5540.0781 9.3681 -91263.4687 2471.7259 0.0000 0.0000 0.0000 -77016.9715 0.0000 -77016.9715 -77016.9715 0.0000 -4219.4712 -4196.9573 329585.6008 -4219.4712 -4196.9573 LINE MINIMIZER REDUCING GRADIENT FROM 2344.92 TO 2.34492 PRESSURE: 3637 -4379.58 -66.1799 -52.765 -66.1799 -4372.08 22.7288 -52.765 22.7288 -3826.59 GPRESSURE: 3637 -4379.2 -66.574 -53.0237 -65.4191 -4374.37 26.4898 -48.639 23.9383 -3825.73 ENERGY: 3637 2608.3398 3607.3448 5540.0198 9.3742 -91255.1722 2472.2061 0.0000 0.0000 0.0000 -77017.8875 0.0000 -77017.8875 -77017.8875 0.0000 -4192.7527 -4193.1022 329585.6008 -4192.7527 -4193.1022 PRESSURE: 3638 -4352.16 -67.8378 -51.3624 -67.8378 -4344.45 21.8476 -51.3624 21.8476 -3803.26 GPRESSURE: 3638 -4374.55 -67.7571 -53.1932 -65.9882 -4370.24 25.2871 -47.6256 22.4276 -3823.22 ENERGY: 3638 2600.9612 3605.7038 5539.9701 9.3904 -91246.9246 2472.7292 0.0000 0.0000 0.0000 -77018.1700 0.0000 -77018.1700 -77018.1700 0.0000 -4166.6244 -4189.3367 329585.6008 -4166.6244 -4189.3367 PRESSURE: 3639 -4298.8 -70.9219 -48.5525 -70.9219 -4290.65 20.0536 -48.5525 20.0536 -3758.08 GPRESSURE: 3639 -4365.23 -69.896 -53.5431 -66.8778 -4361.92 22.8262 -45.6105 19.3412 -3818.21 ENERGY: 3639 2587.6328 3602.8557 5539.8966 9.4531 -91230.3277 2473.9071 0.0000 0.0000 0.0000 -77016.5823 0.0000 -77016.5823 -77016.5823 0.0000 -4115.8460 -4181.7853 329585.6008 -4115.8460 -4181.7853 LINE MINIMIZER BRACKET: DX 0.000527174 0.00105435 DU -0.282424 1.58763 DUDX -1066.32 213.284 2778.56 PRESSURE: 3640 -4356.01 -67.6148 -51.5541 -67.6148 -4348.31 21.9697 -51.5541 21.9697 -3806.54 GPRESSURE: 3640 -4375.19 -67.6015 -53.1625 -65.9198 -4370.79 25.4547 -47.7615 22.6399 -3823.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2601.9826 3605.9286 5539.9766 9.3874 -91248.0797 2472.6521 0.0000 0.0000 0.0000 -77018.1523 0.0000 -77018.1523 -77018.1523 0.0000 -4170.2895 -4189.8488 329585.6008 -4170.2895 -4189.8488 LINE MINIMIZER BRACKET: DX 7.50572e-05 0.00105435 DU -0.0176411 1.58763 DUDX 30.966 213.284 2778.56 PRESSURE: 3641 -4352.16 -67.8378 -51.3624 -67.8378 -4344.45 21.8476 -51.3624 21.8476 -3803.26 GPRESSURE: 3641 -4374.55 -67.7572 -53.1932 -65.9882 -4370.24 25.2871 -47.6257 22.4276 -3823.22 ENERGY: 3641 2600.9612 3605.7038 5539.9701 9.3904 -91246.9246 2472.7292 0.0000 0.0000 0.0000 -77018.1700 0.0000 -77018.1700 -77018.1700 0.0000 -4166.6244 -4189.3367 329585.6008 -4166.6244 -4189.3367 LINE MINIMIZER REDUCING GRADIENT FROM 2308.7 TO 2.3087 PRESSURE: 3642 -4351.19 -68.1385 -51.1909 -68.1385 -4342.53 21.7376 -51.1909 21.7376 -3795.55 GPRESSURE: 3642 -4375.56 -68.4009 -54.0371 -66.0415 -4370.03 24.4162 -48.6112 21.5218 -3818.03 ENERGY: 3642 2600.4300 3605.5935 5539.9248 9.3527 -91247.8751 2473.5384 0.0000 0.0000 0.0000 -77019.0357 0.0000 -77019.0357 -77019.0357 0.0000 -4163.0905 -4187.8746 329585.6008 -4163.0905 -4187.8746 PRESSURE: 3643 -4350.85 -68.3983 -50.9474 -68.3983 -4341.23 21.6563 -50.9474 21.6563 -3788.41 GPRESSURE: 3643 -4376.7 -68.9908 -54.8201 -66.0474 -4369.93 23.5639 -49.5229 20.6337 -3812.92 ENERGY: 3643 2600.3382 3605.6116 5539.8869 9.3246 -91248.8849 2474.3891 0.0000 0.0000 0.0000 -77019.3345 0.0000 -77019.3345 -77019.3345 0.0000 -4160.1634 -4186.5168 329585.6008 -4160.1634 -4186.5168 PRESSURE: 3644 -4351.63 -69.0905 -50.5393 -69.0905 -4340.12 21.6808 -50.5393 21.6808 -3775.74 GPRESSURE: 3644 -4378.96 -70.3119 -56.4838 -66.2204 -4369.66 22.0172 -51.4347 19.0165 -3802.81 ENERGY: 3644 2601.4762 3606.0328 5539.8334 9.2969 -91250.8287 2476.2173 0.0000 0.0000 0.0000 -77017.9720 0.0000 -77017.9720 -77017.9720 0.0000 -4155.8307 -4183.8104 329585.6008 -4155.8307 -4183.8104 LINE MINIMIZER BRACKET: DX 0.000516691 0.00103338 DU -0.298804 1.36248 DUDX -1113.84 82.981 2486.67 PRESSURE: 3645 -4350.86 -68.3743 -50.9682 -68.3743 -4341.34 21.6664 -50.9682 21.6664 -3789.12 GPRESSURE: 3645 -4376.59 -68.9335 -54.7379 -66.0492 -4369.95 23.6511 -49.4277 20.7256 -3813.45 ENERGY: 3645 2600.3276 3605.6040 5539.8904 9.3270 -91248.7911 2474.3022 0.0000 0.0000 0.0000 -77019.3400 0.0000 -77019.3400 -77019.3400 0.0000 -4160.4404 -4186.6600 329585.6008 -4160.4404 -4186.6600 LINE MINIMIZER BRACKET: DX 0.000465022 5.16691e-05 DU -0.304373 0.0055689 DUDX -1113.84 -36.8467 82.981 PRESSURE: 3646 -4350.86 -68.3745 -50.9723 -68.3745 -4341.33 21.6654 -50.9723 21.6654 -3789.03 GPRESSURE: 3646 -4376.61 -68.9379 -54.7553 -66.0464 -4369.95 23.6404 -49.4467 20.7141 -3813.38 ENERGY: 3646 2600.3287 3605.6049 5539.8899 9.3267 -91248.8052 2474.3132 0.0000 0.0000 0.0000 -77019.3418 0.0000 -77019.3418 -77019.3418 0.0000 -4160.4074 -4186.6443 329585.6008 -4160.4074 -4186.6443 LINE MINIMIZER BRACKET: DX 6.58189e-06 4.50872e-05 DU -0.00177142 0.00734032 DUDX -36.8467 -21.5907 82.981 PRESSURE: 3647 -4350.86 -68.3739 -50.9678 -68.3739 -4341.32 21.6652 -50.9678 21.6652 -3788.96 GPRESSURE: 3647 -4376.62 -68.9406 -54.7599 -66.0438 -4369.95 23.6332 -49.4528 20.7068 -3813.33 ENERGY: 3647 2600.3295 3605.6055 5539.8896 9.3265 -91248.8138 2474.3208 0.0000 0.0000 0.0000 -77019.3419 0.0000 -77019.3419 -77019.3419 0.0000 -4160.3834 -4186.6320 329585.6008 -4160.3834 -4186.6320 LINE MINIMIZER BRACKET: DX 4.50872e-06 4.05785e-05 DU -8.22891e-05 0.00742261 DUDX -21.5907 -11.1543 82.981 PRESSURE: 3648 -4350.86 -68.3719 -50.9713 -68.3719 -4341.31 21.6641 -50.9713 21.6641 -3788.91 GPRESSURE: 3648 -4376.63 -68.9416 -54.7716 -66.0398 -4369.94 23.6259 -49.4656 20.6989 -3813.29 ENERGY: 3648 2600.3302 3605.6061 5539.8894 9.3263 -91248.8207 2474.3276 0.0000 0.0000 0.0000 -77019.3411 0.0000 -77019.3411 -77019.3411 0.0000 -4160.3611 -4186.6201 329585.6008 -4160.3611 -4186.6201 LINE MINIMIZER BRACKET: DX 4.50872e-06 4.05785e-06 DU -8.22891e-05 0.000757113 DUDX -21.5907 -11.1543 -1.74805 PRESSURE: 3649 -4350.86 -68.3739 -50.9678 -68.3739 -4341.32 21.6652 -50.9678 21.6652 -3788.96 GPRESSURE: 3649 -4376.62 -68.9406 -54.7599 -66.0439 -4369.95 23.6332 -49.4528 20.7068 -3813.33 ENERGY: 3649 2600.3295 3605.6055 5539.8896 9.3265 -91248.8138 2474.3208 0.0000 0.0000 0.0000 -77019.3419 0.0000 -77019.3419 -77019.3419 0.0000 -4160.3834 -4186.6320 329585.6008 -4160.3834 -4186.6320 LINE MINIMIZER REDUCING GRADIENT FROM 2515.63 TO 2.51563 PRESSURE: 3650 -4373.87 -67.2129 -51.6318 -67.2129 -4363.78 22.9774 -51.6318 22.9774 -3811.76 GPRESSURE: 3650 -4378.32 -68.6842 -54.4979 -64.9927 -4369.88 24.4971 -50.1957 21.6608 -3816.31 TIMING: 3650 CPU: 36.7065, 0.00968788/step Wall: 36.7065, 0.00968788/step, 0.000941877 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650 2607.5750 3607.4021 5539.8559 9.3160 -91259.9821 2475.5982 0.0000 0.0000 0.0000 -77020.2350 0.0000 -77020.2350 -77020.2350 0.0000 -4183.1371 -4188.1689 329585.6008 -4183.1371 -4188.1689 PRESSURE: 3651 -4397.46 -66.0985 -52.2242 -66.0985 -4386.94 24.2657 -52.2242 24.2657 -3835.15 GPRESSURE: 3651 -4380.11 -68.4592 -54.1685 -63.9767 -4369.99 25.3278 -50.8739 22.5767 -3819.38 ENERGY: 3651 2615.2848 3609.3553 5539.8321 9.3213 -91271.2213 2476.9146 0.0000 0.0000 0.0000 -77020.5131 0.0000 -77020.5131 -77020.5131 0.0000 -4206.5186 -4189.8268 329585.6008 -4206.5186 -4189.8268 PRESSURE: 3652 -4446.43 -63.8815 -53.4351 -63.8815 -4435.02 26.8426 -53.4351 26.8426 -3883.56 GPRESSURE: 3652 -4383.93 -67.9912 -53.5736 -61.9218 -4370.43 26.9649 -52.2683 24.3681 -3825.66 ENERGY: 3652 2632.1017 3613.7322 5539.8137 9.3794 -91293.7773 2479.6668 0.0000 0.0000 0.0000 -77019.0835 0.0000 -77019.0835 -77019.0835 0.0000 -4255.0048 -4193.3388 329585.6008 -4255.0048 -4193.3388 LINE MINIMIZER BRACKET: DX 0.000515219 0.00103044 DU -0.278125 1.42955 DUDX -1205.77 106.91 2743.27 PRESSURE: 3653 -4395.05 -66.2171 -52.1684 -66.2171 -4384.6 24.1245 -52.1684 24.1245 -3832.77 GPRESSURE: 3653 -4379.91 -68.4898 -54.2053 -64.0871 -4369.97 25.2326 -50.8093 22.4733 -3819.05 ENERGY: 3653 2614.4929 3609.1530 5539.8340 9.3201 -91270.0827 2476.7812 0.0000 0.0000 0.0000 -77020.5015 0.0000 -77020.5015 -77020.5015 0.0000 -4204.1388 -4189.6425 329585.6008 -4204.1388 -4189.6425 LINE MINIMIZER BRACKET: DX 5.15219e-05 0.00103044 DU -0.0116098 1.42955 DUDX -24.4693 106.91 2743.27 PRESSURE: 3654 -4397.07 -66.1177 -52.2164 -66.1177 -4386.57 24.2396 -52.2164 24.2396 -3834.77 GPRESSURE: 3654 -4380.07 -68.4646 -54.1758 -63.9947 -4369.98 25.3089 -50.8644 22.5569 -3819.33 ENERGY: 3654 2615.1571 3609.3227 5539.8324 9.3211 -91271.0375 2476.8932 0.0000 0.0000 0.0000 -77020.5111 0.0000 -77020.5111 -77020.5111 0.0000 -4206.1346 -4189.7959 329585.6008 -4206.1346 -4189.7959 LINE MINIMIZER BRACKET: DX 8.2893e-06 0.00103044 DU -0.00204525 1.42955 DUDX 85.7646 106.91 2743.27 PRESSURE: 3655 -4397.46 -66.0985 -52.2242 -66.0985 -4386.94 24.2657 -52.2242 24.2657 -3835.15 GPRESSURE: 3655 -4380.11 -68.4592 -54.1685 -63.9767 -4369.99 25.3278 -50.8739 22.5767 -3819.38 ENERGY: 3655 2615.2848 3609.3553 5539.8321 9.3213 -91271.2213 2476.9146 0.0000 0.0000 0.0000 -77020.5131 0.0000 -77020.5131 -77020.5131 0.0000 -4206.5186 -4189.8268 329585.6008 -4206.5186 -4189.8268 LINE MINIMIZER REDUCING GRADIENT FROM 1988.28 TO 1.98828 PRESSURE: 3656 -4400.33 -66.8823 -53.1422 -66.8823 -4390.2 24.641 -53.1422 24.641 -3839.28 GPRESSURE: 3656 -4379.84 -69.6866 -54.3157 -65.4169 -4369.66 26.1563 -52.1741 23.3007 -3819.78 ENERGY: 3656 2616.1521 3609.5426 5539.8273 9.3435 -91273.8262 2477.5939 0.0000 0.0000 0.0000 -77021.3669 0.0000 -77021.3669 -77021.3669 0.0000 -4209.9362 -4189.7608 329585.6008 -4209.9362 -4189.7608 PRESSURE: 3657 -4403.55 -67.6876 -54.0108 -67.6876 -4393.9 25.0112 -54.0108 25.0112 -3843.85 GPRESSURE: 3657 -4379.51 -70.9328 -54.416 -66.8739 -4369.35 26.9732 -53.4253 24.0055 -3820.21 ENERGY: 3657 2617.4198 3609.8702 5539.8319 9.3788 -91276.3892 2478.3028 0.0000 0.0000 0.0000 -77021.5857 0.0000 -77021.5857 -77021.5857 0.0000 -4213.7660 -4189.6859 329585.6008 -4213.7660 -4189.6859 PRESSURE: 3658 -4411.59 -69.2058 -55.6675 -69.2058 -4402.86 25.7103 -55.6675 25.7103 -3854.55 GPRESSURE: 3658 -4379.16 -73.325 -54.5471 -69.6886 -4368.96 28.5423 -55.858 25.3639 -3821.38 ENERGY: 3658 2621.1568 3610.9467 5539.8694 9.4891 -91281.6769 2479.8112 0.0000 0.0000 0.0000 -77020.4036 0.0000 -77020.4036 -77020.4036 0.0000 -4222.9998 -4189.8337 329585.6008 -4222.9998 -4189.8337 LINE MINIMIZER BRACKET: DX 0.000560748 0.0011215 DU -0.218794 1.18205 DUDX -943.547 101.557 2195.76 PRESSURE: 3659 -4403.23 -67.5976 -53.9021 -67.5976 -4393.46 24.9687 -53.9021 24.9687 -3843.37 GPRESSURE: 3659 -4379.57 -70.7968 -54.3861 -66.7162 -4369.34 26.8834 -53.277 23.9291 -3820.18 ENERGY: 3659 2617.2704 3609.8299 5539.8310 9.3745 -91276.1276 2478.2283 0.0000 0.0000 0.0000 -77021.5936 0.0000 -77021.5936 -77021.5936 0.0000 -4213.3527 -4189.6958 329585.6008 -4213.3527 -4189.6958 LINE MINIMIZER BRACKET: DX 0.000502844 5.79045e-05 DU -0.22671 0.00791632 DUDX -943.547 -6.45962 101.557 PRESSURE: 3660 -4403.26 -67.6057 -53.9155 -67.6057 -4393.5 24.9726 -53.9155 24.9726 -3843.41 GPRESSURE: 3660 -4379.57 -70.8088 -54.3918 -66.7309 -4369.34 26.8915 -53.2947 23.9362 -3820.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2617.2851 3609.8339 5539.8311 9.3750 -91276.1537 2478.2357 0.0000 0.0000 0.0000 -77021.5930 0.0000 -77021.5930 -77021.5930 0.0000 -4213.3937 -4189.6944 329585.6008 -4213.3937 -4189.6944 LINE MINIMIZER BRACKET: DX 0.000502844 5.79045e-06 DU -0.22671 0.000552925 DUDX -943.547 -6.45962 4.32979 PRESSURE: 3661 -4403.23 -67.5973 -53.9038 -67.5973 -4393.47 24.9693 -53.9038 24.9693 -3843.38 GPRESSURE: 3661 -4379.57 -70.7969 -54.387 -66.7167 -4369.34 26.8844 -53.2791 23.9301 -3820.18 ENERGY: 3661 2617.2718 3609.8303 5539.8310 9.3746 -91276.1314 2478.2290 0.0000 0.0000 0.0000 -77021.5947 0.0000 -77021.5947 -77021.5947 0.0000 -4213.3582 -4189.6970 329585.6008 -4213.3582 -4189.6970 LINE MINIMIZER BRACKET: DX 5.79045e-07 5.2114e-06 DU -0.00117919 0.00173212 DUDX -6.45962 -5.38483 4.32979 PRESSURE: 3662 -4403.23 -67.5981 -53.9032 -67.5981 -4393.47 24.9695 -53.9032 24.9695 -3843.38 GPRESSURE: 3662 -4379.57 -70.798 -54.3858 -66.7181 -4369.34 26.885 -53.279 23.9307 -3820.18 ENERGY: 3662 2617.2732 3609.8306 5539.8310 9.3746 -91276.1326 2478.2297 0.0000 0.0000 0.0000 -77021.5935 0.0000 -77021.5935 -77021.5935 0.0000 -4213.3606 -4189.6957 329585.6008 -4213.3606 -4189.6957 LINE MINIMIZER BRACKET: DX 5.79045e-07 5.2114e-07 DU -0.00117919 0.00121048 DUDX -6.45962 -5.38483 -4.41648 PRESSURE: 3663 -4403.23 -67.5973 -53.9038 -67.5973 -4393.47 24.9693 -53.9038 24.9693 -3843.38 GPRESSURE: 3663 -4379.57 -70.7969 -54.387 -66.7167 -4369.34 26.8844 -53.2791 23.9301 -3820.18 ENERGY: 3663 2617.2718 3609.8303 5539.8310 9.3746 -91276.1315 2478.2290 0.0000 0.0000 0.0000 -77021.5948 0.0000 -77021.5948 -77021.5948 0.0000 -4213.3582 -4189.6970 329585.6008 -4213.3582 -4189.6970 LINE MINIMIZER REDUCING GRADIENT FROM 1919.9 TO 1.9199 PRESSURE: 3664 -4382.16 -66.7529 -54.2624 -66.7529 -4372.81 25.5505 -54.2624 25.5505 -3820.82 GPRESSURE: 3664 -4377.56 -69.9208 -55.0366 -66.5404 -4368.11 27.436 -54.5673 24.7576 -3815.74 ENERGY: 3664 2610.3849 3607.9003 5539.8304 9.3704 -91268.5432 2478.5901 0.0000 0.0000 0.0000 -77022.4672 0.0000 -77022.4672 -77022.4672 0.0000 -4191.9312 -4187.1368 329585.6008 -4191.9312 -4187.1368 PRESSURE: 3665 -4361.47 -65.916 -54.6313 -65.916 -4352.49 26.2131 -54.6313 26.2131 -3798.79 GPRESSURE: 3665 -4375.56 -69.0388 -55.6946 -66.3585 -4366.81 28.051 -55.8677 25.6547 -3811.43 ENERGY: 3665 2603.8856 3606.1074 5539.8384 9.3765 -91260.9412 2478.9780 0.0000 0.0000 0.0000 -77022.7553 0.0000 -77022.7553 -77022.7553 0.0000 -4170.9193 -4184.5975 329585.6008 -4170.9193 -4184.5975 PRESSURE: 3666 -4321.51 -64.2507 -55.385 -64.2507 -4313.15 27.5547 -55.385 27.5547 -3756.01 GPRESSURE: 3666 -4371.77 -67.2522 -57.0219 -65.9851 -4364.32 29.2734 -58.4726 27.4296 -3802.92 ENERGY: 3666 2592.0503 3602.9325 5539.8802 9.4200 -91245.7706 2479.8350 0.0000 0.0000 0.0000 -77021.6526 0.0000 -77021.6526 -77021.6526 0.0000 -4130.2265 -4179.6703 329585.6008 -4130.2265 -4179.6703 LINE MINIMIZER BRACKET: DX 0.000576385 0.00115277 DU -0.288164 1.10271 DUDX -944.179 31.6222 1985.38 PRESSURE: 3667 -4363.52 -65.9732 -54.5942 -65.9732 -4354.51 26.1641 -54.5942 26.1641 -3800.98 GPRESSURE: 3667 -4375.76 -69.0997 -55.6291 -66.3504 -4366.94 28.007 -55.7382 25.5825 -3811.86 ENERGY: 3667 2604.5181 3606.2805 5539.8372 9.3754 -91261.7042 2478.9380 0.0000 0.0000 0.0000 -77022.7550 0.0000 -77022.7550 -77022.7550 0.0000 -4173.0044 -4184.8531 329585.6008 -4173.0044 -4184.8531 LINE MINIMIZER BRACKET: DX 5.76385e-05 0.00115277 DU -0.000340179 1.10271 DUDX -65.9393 31.6222 1985.38 PRESSURE: 3668 -4362.33 -65.9416 -54.6243 -65.9416 -4353.34 26.1978 -54.6243 26.1978 -3799.72 GPRESSURE: 3668 -4375.63 -69.0658 -55.6755 -66.3564 -4366.86 28.0382 -55.8222 25.6295 -3811.61 ENERGY: 3668 2604.1516 3606.1801 5539.8379 9.3761 -91261.2607 2478.9611 0.0000 0.0000 0.0000 -77022.7539 0.0000 -77022.7539 -77022.7539 0.0000 -4171.7950 -4184.7027 329585.6008 -4171.7950 -4184.7027 LINE MINIMIZER BRACKET: DX 2.42864e-05 0.00115277 DU -0.00141604 1.10271 DUDX -9.45711 31.6222 1985.38 PRESSURE: 3669 -4361.62 -65.9178 -54.6301 -65.9178 -4352.63 26.2078 -54.6301 26.2078 -3798.95 GPRESSURE: 3669 -4375.56 -69.0404 -55.6912 -66.3554 -4366.81 28.0459 -55.8594 25.6478 -3811.46 ENERGY: 3669 2603.9323 3606.1201 5539.8383 9.3764 -91260.9925 2478.9750 0.0000 0.0000 0.0000 -77022.7503 0.0000 -77022.7503 -77022.7503 0.0000 -4171.0675 -4184.6100 329585.6008 -4171.0675 -4184.6100 LINE MINIMIZER BRACKET: DX 4.27003e-06 0.00115277 DU -0.00507042 1.10271 DUDX 24.3817 31.6222 1985.38 PRESSURE: 3670 -4361.47 -65.916 -54.6313 -65.916 -4352.49 26.2131 -54.6313 26.2131 -3798.79 GPRESSURE: 3670 -4375.56 -69.0388 -55.6946 -66.3585 -4366.81 28.051 -55.8677 25.6547 -3811.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2603.8856 3606.1074 5539.8384 9.3765 -91260.9412 2478.9780 0.0000 0.0000 0.0000 -77022.7553 0.0000 -77022.7553 -77022.7553 0.0000 -4170.9193 -4184.5975 329585.6008 -4170.9193 -4184.5975 LINE MINIMIZER REDUCING GRADIENT FROM 2338.76 TO 2.33876 PRESSURE: 3671 -4352.13 -64.7926 -55.8028 -64.7926 -4343.91 26.6037 -55.8028 26.6037 -3794.18 GPRESSURE: 3671 -4372.61 -67.6944 -56.4514 -65.5094 -4364.68 28.1159 -57.016 25.9526 -3813.58 ENERGY: 3671 2601.1448 3605.3600 5539.8275 9.3491 -91259.0820 2479.7872 0.0000 0.0000 0.0000 -77023.6135 0.0000 -77023.6135 -77023.6135 0.0000 -4163.4090 -4183.6224 329585.6008 -4163.4090 -4183.6224 PRESSURE: 3672 -4343.41 -63.7076 -57.0651 -63.7076 -4335.93 27.0867 -57.0651 27.0867 -3790.21 GPRESSURE: 3672 -4369.79 -66.3833 -57.3018 -64.7059 -4362.65 28.2607 -58.2445 26.3307 -3815.88 ENERGY: 3672 2598.8721 3604.7662 5539.8258 9.3333 -91257.2919 2480.6303 0.0000 0.0000 0.0000 -77023.8643 0.0000 -77023.8643 -77023.8643 0.0000 -4156.5163 -4182.7741 329585.6008 -4156.5163 -4182.7741 PRESSURE: 3673 -4327.44 -61.5761 -59.4394 -61.5761 -4321.57 28.024 -59.4394 28.024 -3783.75 GPRESSURE: 3673 -4364.15 -63.7713 -58.8433 -63.1016 -4358.7 28.4721 -60.5448 27.0172 -3820.53 ENERGY: 3673 2595.7347 3604.0389 5539.8502 9.3370 -91253.6373 2482.4190 0.0000 0.0000 0.0000 -77022.2576 0.0000 -77022.2576 -77022.2576 0.0000 -4144.2531 -4181.1256 329585.6008 -4144.2531 -4181.1256 LINE MINIMIZER BRACKET: DX 0.000512535 0.00102507 DU -0.250821 1.60667 DUDX -1039.92 260.951 2872.05 PRESSURE: 3674 -4344.94 -63.8986 -56.8168 -63.8986 -4337.33 26.9801 -56.8168 26.9801 -3790.89 GPRESSURE: 3674 -4370.33 -66.6147 -57.1246 -64.8475 -4363.05 28.2143 -58.002 26.2427 -3815.51 ENERGY: 3674 2599.2336 3604.8584 5539.8254 9.3352 -91257.6390 2480.4812 0.0000 0.0000 0.0000 -77023.9050 0.0000 -77023.9050 -77023.9050 0.0000 -4157.7182 -4182.9609 329585.6008 -4157.7182 -4182.9609 LINE MINIMIZER BRACKET: DX 0.000423409 8.91259e-05 DU -0.291557 0.0407361 DUDX -1039.92 34.5179 260.951 PRESSURE: 3675 -4345.65 -63.9712 -56.7165 -63.9712 -4337.97 26.9158 -56.7165 26.9158 -3791.17 GPRESSURE: 3675 -4370.56 -66.706 -57.0586 -64.8961 -4363.22 28.1782 -57.9054 26.1879 -3815.28 ENERGY: 3675 2599.4103 3604.9039 5539.8253 9.3363 -91257.7769 2480.4108 0.0000 0.0000 0.0000 -77023.8903 0.0000 -77023.8903 -77023.8903 0.0000 -4158.2634 -4183.0184 329585.6008 -4158.2634 -4183.0184 LINE MINIMIZER BRACKET: DX 4.23409e-05 8.91259e-05 DU -0.0146891 0.0407361 DUDX -72.9275 34.5179 260.951 PRESSURE: 3676 -4345.01 -63.8994 -56.8138 -63.8994 -4337.37 26.9643 -56.8138 26.9643 -3790.9 GPRESSURE: 3676 -4370.35 -66.6175 -57.1247 -64.8453 -4363.05 28.201 -58.0001 26.2278 -3815.47 ENERGY: 3676 2599.2511 3604.8629 5539.8254 9.3353 -91257.6421 2480.4742 0.0000 0.0000 0.0000 -77023.8931 0.0000 -77023.8931 -77023.8931 0.0000 -4157.7601 -4182.9542 329585.6008 -4157.7601 -4182.9542 LINE MINIMIZER BRACKET: DX 4.23409e-06 8.91259e-05 DU -0.0118872 0.0407361 DUDX 23.7863 34.5179 260.951 PRESSURE: 3677 -4344.94 -63.8986 -56.8168 -63.8986 -4337.33 26.9801 -56.8168 26.9801 -3790.89 GPRESSURE: 3677 -4370.33 -66.6147 -57.1246 -64.8475 -4363.05 28.2143 -58.002 26.2427 -3815.51 ENERGY: 3677 2599.2336 3604.8584 5539.8254 9.3352 -91257.6389 2480.4812 0.0000 0.0000 0.0000 -77023.9050 0.0000 -77023.9050 -77023.9050 0.0000 -4157.7182 -4182.9609 329585.6008 -4157.7182 -4182.9609 LINE MINIMIZER REDUCING GRADIENT FROM 2158.93 TO 2.15893 PRESSURE: 3678 -4366.08 -63.6999 -57.5312 -63.6999 -4357.16 26.4027 -57.5312 26.4027 -3812.69 GPRESSURE: 3678 -4371.43 -66.0147 -56.6826 -64.8965 -4362.31 28.1229 -57.9876 26.1395 -3819.59 ENERGY: 3678 2606.0142 3606.5945 5539.7695 9.2987 -91267.8183 2481.3841 0.0000 0.0000 0.0000 -77024.7573 0.0000 -77024.7573 -77024.7573 0.0000 -4178.6444 -4184.4424 329585.6008 -4178.6444 -4184.4424 PRESSURE: 3679 -4387.77 -63.5325 -58.2274 -63.5325 -4377.5 25.774 -58.2274 25.774 -3835.05 GPRESSURE: 3679 -4372.61 -65.4435 -56.2135 -64.9652 -4361.61 27.9606 -57.9488 25.9633 -3823.75 ENERGY: 3679 2613.1660 3608.4599 5539.7210 9.2700 -91278.0383 2482.3180 0.0000 0.0000 0.0000 -77025.1033 0.0000 -77025.1033 -77025.1033 0.0000 -4200.1088 -4185.9930 329585.6008 -4200.1088 -4185.9930 PRESSURE: 3680 -4432.61 -63.172 -59.6044 -63.172 -4419.64 24.5645 -59.6044 24.5645 -3881.26 GPRESSURE: 3680 -4375.03 -64.2439 -55.2658 -65.0566 -4360.24 27.6407 -57.8477 25.6182 -3832.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2628.5874 3612.5787 5539.6462 9.2362 -91298.4730 2484.2807 0.0000 0.0000 0.0000 -77024.1439 0.0000 -77024.1439 -77024.1439 0.0000 -4244.5035 -4189.1515 329585.6008 -4244.5035 -4189.1515 LINE MINIMIZER BRACKET: DX 0.000531584 0.00106317 DU -0.345974 0.959401 DUDX -1151.23 -141.634 1887.35 PRESSURE: 3681 -4392.13 -63.4973 -58.3771 -63.4973 -4381.61 25.6275 -58.3771 25.6275 -3839.56 GPRESSURE: 3681 -4372.81 -65.3256 -56.1307 -64.9777 -4361.46 27.9076 -57.9501 25.9054 -3824.57 ENERGY: 3681 2614.6410 3608.8485 5539.7122 9.2652 -91280.0601 2482.5086 0.0000 0.0000 0.0000 -77025.0846 0.0000 -77025.0846 -77025.0846 0.0000 -4204.4346 -4186.2790 329585.6008 -4204.4346 -4186.2790 LINE MINIMIZER BRACKET: DX 0.000531584 0.000106317 DU -0.345974 0.0186715 DUDX -1151.23 -141.634 60.7944 PRESSURE: 3682 -4388.74 -63.5218 -58.2606 -63.5218 -4378.42 25.751 -58.2606 25.751 -3836.04 GPRESSURE: 3682 -4372.66 -65.4141 -56.195 -64.9651 -4361.58 27.958 -57.9476 25.9606 -3823.92 ENERGY: 3682 2613.4940 3608.5462 5539.7190 9.2689 -91278.4840 2482.3605 0.0000 0.0000 0.0000 -77025.0955 0.0000 -77025.0955 -77025.0955 0.0000 -4201.0662 -4186.0501 329585.6008 -4201.0662 -4186.0501 LINE MINIMIZER BRACKET: DX 0.000531584 2.37318e-05 DU -0.345974 0.00782766 DUDX -1151.23 -141.634 -96.4383 PRESSURE: 3683 -4387.77 -63.5325 -58.2274 -63.5325 -4377.5 25.774 -58.2274 25.774 -3835.05 GPRESSURE: 3683 -4372.61 -65.4435 -56.2135 -64.9652 -4361.61 27.9606 -57.9488 25.9633 -3823.75 ENERGY: 3683 2613.1660 3608.4599 5539.7210 9.2700 -91278.0383 2482.3180 0.0000 0.0000 0.0000 -77025.1033 0.0000 -77025.1033 -77025.1033 0.0000 -4200.1088 -4185.9930 329585.6008 -4200.1088 -4185.9930 LINE MINIMIZER REDUCING GRADIENT FROM 1947 TO 1.947 PRESSURE: 3684 -4393.79 -63.7521 -57.0355 -63.7521 -4383.68 24.437 -57.0355 24.437 -3838.18 GPRESSURE: 3684 -4372.8 -65.6713 -55.3717 -65.7342 -4360.95 26.8971 -57.2954 24.9035 -3818.96 ENERGY: 3684 2615.7605 3609.0750 5539.6777 9.2575 -91282.4932 2482.7777 0.0000 0.0000 0.0000 -77025.9449 0.0000 -77025.9449 -77025.9449 0.0000 -4205.2170 -4184.2381 329585.6008 -4205.2170 -4184.2381 PRESSURE: 3685 -4400.18 -63.9943 -55.8044 -63.9943 -4390.26 23.1638 -55.8044 23.1638 -3841.75 GPRESSURE: 3685 -4372.99 -65.9098 -54.4819 -66.5176 -4360.31 25.879 -56.5962 23.8918 -3814.2 ENERGY: 3685 2618.7324 3609.8216 5539.6394 9.2520 -91286.9314 2483.2649 0.0000 0.0000 0.0000 -77026.2211 0.0000 -77026.2211 -77026.2211 0.0000 -4210.7297 -4182.5003 329585.6008 -4210.7297 -4182.5003 PRESSURE: 3686 -4414.27 -64.4943 -53.4634 -64.4943 -4404.9 20.603 -53.4634 20.603 -3850.23 GPRESSURE: 3686 -4373.48 -66.3855 -52.8055 -68.0916 -4359.32 23.7984 -55.2924 21.8385 -3804.87 ENERGY: 3686 2625.8088 3611.7090 5539.5783 9.2622 -91295.8969 2484.3227 0.0000 0.0000 0.0000 -77025.2160 0.0000 -77025.2160 -77025.2160 0.0000 -4223.1318 -4179.2240 329585.6008 -4223.1318 -4179.2240 LINE MINIMIZER BRACKET: DX 0.000574688 0.00114938 DU -0.276176 1.00509 DUDX -1007.56 -68.3622 1812.63 PRESSURE: 3687 -4401.56 -64.0539 -55.5531 -64.0539 -4391.66 22.9086 -55.5531 22.9086 -3842.53 GPRESSURE: 3687 -4373.07 -65.9652 -54.298 -66.6851 -4360.22 25.6728 -56.4496 23.6888 -3813.27 ENERGY: 3687 2619.3721 3609.9867 5539.6324 9.2518 -91287.8468 2483.3657 0.0000 0.0000 0.0000 -77026.2382 0.0000 -77026.2382 -77026.2382 0.0000 -4211.9156 -4182.1887 329585.6008 -4211.9156 -4182.1887 LINE MINIMIZER BRACKET: DX 0.000114938 0.00103444 DU -0.0171586 1.02225 DUDX -68.3622 119.532 1812.63 PRESSURE: 3688 -4401.25 -64.0397 -55.6087 -64.0397 -4391.36 22.9687 -55.6087 22.9687 -3842.36 GPRESSURE: 3688 -4373.05 -65.9522 -54.3386 -66.6469 -4360.26 25.722 -56.4817 23.7368 -3813.48 ENERGY: 3688 2619.2285 3609.9495 5539.6339 9.2518 -91287.6486 2483.3432 0.0000 0.0000 0.0000 -77026.2416 0.0000 -77026.2416 -77026.2416 0.0000 -4211.6567 -4182.2640 329585.6008 -4211.6567 -4182.2640 LINE MINIMIZER BRACKET: DX 8.93836e-05 2.55539e-05 DU -0.0205352 0.00337663 DUDX -68.3622 77.7853 119.532 PRESSURE: 3689 -4401.12 -64.0359 -55.6255 -64.0359 -4391.22 22.9896 -55.6255 22.9896 -3842.29 GPRESSURE: 3689 -4373.05 -65.9489 -54.349 -66.6325 -4360.27 25.7381 -56.4886 23.7525 -3813.59 ENERGY: 3689 2619.1653 3609.9331 5539.6346 9.2518 -91287.5635 2483.3333 0.0000 0.0000 0.0000 -77026.2453 0.0000 -77026.2453 -77026.2453 0.0000 -4211.5455 -4182.3006 329585.6008 -4211.5455 -4182.3006 LINE MINIMIZER BRACKET: DX 7.80794e-05 1.13042e-05 DU -0.0242675 0.00373231 DUDX -68.3622 59.294 77.7853 PRESSURE: 3690 -4401.03 -64.0316 -55.6409 -64.0316 -4391.14 23.0122 -55.6409 23.0122 -3842.24 GPRESSURE: 3690 -4373.05 -65.9448 -54.3597 -66.6205 -4360.28 25.7578 -56.4974 23.7717 -3813.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2619.1217 3609.9219 5539.6351 9.2518 -91287.5061 2483.3264 0.0000 0.0000 0.0000 -77026.2492 0.0000 -77026.2492 -77026.2492 0.0000 -4211.4704 -4182.3276 329585.6008 -4211.4704 -4182.3276 LINE MINIMIZER BRACKET: DX 7.02714e-05 7.80794e-06 DU -0.0281301 0.00386253 DUDX -68.3622 46.5442 59.294 PRESSURE: 3691 -4400.93 -64.0233 -55.6598 -64.0233 -4391.05 23.0252 -55.6598 23.0252 -3842.19 GPRESSURE: 3691 -4373.02 -65.9364 -54.3747 -66.6055 -4360.28 25.7675 -56.5099 23.7816 -3813.71 ENERGY: 3691 2619.0825 3609.9118 5539.6355 9.2519 -91287.4416 2483.3202 0.0000 0.0000 0.0000 -77026.2397 0.0000 -77026.2397 -77026.2397 0.0000 -4211.3878 -4182.3364 329585.6008 -4211.3878 -4182.3364 LINE MINIMIZER BRACKET: DX 7.02714e-06 7.80794e-06 DU -0.00947209 0.00386253 DUDX 35.0237 46.5442 59.294 PRESSURE: 3692 -4401.03 -64.0316 -55.6409 -64.0316 -4391.14 23.0122 -55.6409 23.0122 -3842.24 GPRESSURE: 3692 -4373.05 -65.9448 -54.3597 -66.6205 -4360.28 25.7578 -56.4974 23.7717 -3813.65 ENERGY: 3692 2619.1217 3609.9219 5539.6351 9.2518 -91287.5061 2483.3264 0.0000 0.0000 0.0000 -77026.2492 0.0000 -77026.2492 -77026.2492 0.0000 -4211.4704 -4182.3276 329585.6008 -4211.4704 -4182.3276 LINE MINIMIZER REDUCING GRADIENT FROM 2563.23 TO 2.56323 PRESSURE: 3693 -4384.1 -64.6633 -54.8689 -64.6633 -4374.84 23.7925 -54.8689 23.7925 -3832.3 GPRESSURE: 3693 -4371.45 -66.7336 -54.7672 -67.4078 -4358.15 25.8207 -56.6841 24.2105 -3815.11 ENERGY: 3693 2614.3996 3608.8529 5539.6103 9.2802 -91283.0539 2483.7192 0.0000 0.0000 0.0000 -77027.1917 0.0000 -77027.1917 -77027.1917 0.0000 -4197.0832 -4181.5678 329585.6008 -4197.0832 -4181.5678 PRESSURE: 3694 -4367.58 -65.2937 -54.1028 -65.2937 -4358.95 24.5074 -54.1028 24.5074 -3822.89 GPRESSURE: 3694 -4369.72 -67.5176 -55.1615 -68.1898 -4355.86 25.7988 -56.8617 24.5646 -3816.54 ENERGY: 3694 2610.1031 3607.9369 5539.5937 9.3221 -91278.4857 2484.1499 0.0000 0.0000 0.0000 -77027.3801 0.0000 -77027.3801 -77027.3801 0.0000 -4183.1414 -4180.7092 329585.6008 -4183.1414 -4180.7092 PRESSURE: 3695 -4336.55 -66.671 -52.4999 -66.671 -4329.1 26.2066 -52.4999 26.2066 -3806.02 GPRESSURE: 3695 -4366.66 -69.1732 -55.8299 -69.8347 -4351.58 25.9534 -57.0939 25.4789 -3819.74 ENERGY: 3695 2602.7887 3606.5638 5539.5844 9.4469 -91269.5395 2485.1269 0.0000 0.0000 0.0000 -77026.0287 0.0000 -77026.0287 -77026.0287 0.0000 -4157.2242 -4179.3256 329585.6008 -4157.2242 -4179.3256 LINE MINIMIZER BRACKET: DX 0.000474572 0.000949143 DU -0.188346 1.35132 DUDX -1245.06 75.1596 2724.75 PRESSURE: 3696 -4369.21 -65.2504 -54.1691 -65.2504 -4360.53 24.4424 -54.1691 24.4424 -3823.81 GPRESSURE: 3696 -4369.89 -67.461 -55.1125 -68.1315 -4356.1 25.808 -56.8346 24.5379 -3816.4 ENERGY: 3696 2610.5136 3608.0216 5539.5950 9.3173 -91278.9460 2484.1051 0.0000 0.0000 0.0000 -77027.3935 0.0000 -77027.3935 -77027.3935 0.0000 -4184.5135 -4180.7970 329585.6008 -4184.5135 -4180.7970 LINE MINIMIZER BRACKET: DX 0.000427115 4.74572e-05 DU -0.201737 0.0133918 DUDX -1245.06 -56.9155 75.1596 PRESSURE: 3697 -4369.04 -65.2528 -54.1578 -65.2528 -4360.36 24.4449 -54.1578 24.4449 -3823.71 GPRESSURE: 3697 -4369.87 -67.4645 -55.1129 -68.1353 -4356.07 25.8029 -56.8325 24.5364 -3816.41 ENERGY: 3697 2610.4723 3608.0131 5539.5948 9.3178 -91278.8945 2484.1095 0.0000 0.0000 0.0000 -77027.3869 0.0000 -77027.3869 -77027.3869 0.0000 -4184.3695 -4180.7818 329585.6008 -4184.3695 -4180.7818 LINE MINIMIZER BRACKET: DX 0.000427115 4.74572e-06 DU -0.201737 0.00651641 DUDX -1245.06 -56.9155 -43.713 PRESSURE: 3698 -4369.21 -65.2504 -54.1691 -65.2504 -4360.53 24.4424 -54.1691 24.4424 -3823.81 GPRESSURE: 3698 -4369.89 -67.461 -55.1125 -68.1315 -4356.1 25.808 -56.8346 24.5379 -3816.4 ENERGY: 3698 2610.5136 3608.0216 5539.5950 9.3173 -91278.9460 2484.1051 0.0000 0.0000 0.0000 -77027.3934 0.0000 -77027.3934 -77027.3934 0.0000 -4184.5135 -4180.7970 329585.6008 -4184.5135 -4180.7970 LINE MINIMIZER REDUCING GRADIENT FROM 2215.46 TO 2.21546 PRESSURE: 3699 -4353.73 -65.5461 -53.3146 -65.5461 -4343.34 25.431 -53.3146 25.431 -3805.97 GPRESSURE: 3699 -4369.33 -67.2339 -54.6432 -68.1007 -4354.06 26.4388 -55.8235 25.9261 -3816.03 ENERGY: 3699 2605.5967 3606.5867 5539.5588 9.3505 -91273.6309 2484.2746 0.0000 0.0000 0.0000 -77028.2636 0.0000 -77028.2636 -77028.2636 0.0000 -4167.6799 -4179.8029 329585.6008 -4167.6799 -4179.8029 PRESSURE: 3700 -4338.78 -65.863 -52.4123 -65.863 -4326.64 26.4465 -52.4123 26.4465 -3788.6 GPRESSURE: 3700 -4368.84 -67.0204 -54.1177 -68.0844 -4352.03 27.0871 -54.7475 27.3299 -3815.67 TIMING: 3700 CPU: 37.189, 0.00964986/step Wall: 37.189, 0.00964986/step, 0.000804155 hours remaining, 3724.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 2601.0815 3605.2872 5539.5291 9.3890 -91268.3233 2484.4753 0.0000 0.0000 0.0000 -77028.5612 0.0000 -77028.5612 -77028.5612 0.0000 -4151.3394 -4178.8467 329585.6008 -4151.3394 -4178.8467 PRESSURE: 3701 -4310.39 -66.4647 -50.6576 -66.4647 -4294.81 28.5396 -50.6576 28.5396 -3755.42 GPRESSURE: 3701 -4368.03 -66.5507 -53.0884 -68.0048 -4348.15 28.3915 -52.6284 30.1542 -3815.17 ENERGY: 3701 2593.2578 3603.0948 5539.4889 9.4820 -91257.7908 2484.9715 0.0000 0.0000 0.0000 -77027.4959 0.0000 -77027.4959 -77027.4959 0.0000 -4120.2085 -4177.1167 329585.6008 -4120.2085 -4177.1167 LINE MINIMIZER BRACKET: DX 0.000521245 0.00104249 DU -0.297609 1.06538 DUDX -1121.1 -25.4301 2173.02 PRESSURE: 3702 -4335.83 -65.9309 -52.2414 -65.9309 -4323.32 26.6478 -52.2414 26.6478 -3785.18 GPRESSURE: 3702 -4368.73 -66.9837 -54.0213 -68.0841 -4351.58 27.2103 -54.5428 27.6077 -3815.6 ENERGY: 3702 2600.2266 3605.0435 5539.5240 9.3973 -91267.2428 2484.5192 0.0000 0.0000 0.0000 -77028.5321 0.0000 -77028.5321 -77028.5321 0.0000 -4148.1071 -4178.6375 329585.6008 -4148.1071 -4178.6375 LINE MINIMIZER BRACKET: DX 0.000521245 0.000104249 DU -0.297609 0.0291447 DUDX -1121.1 -25.4301 194.053 PRESSURE: 3703 -4338.47 -65.8754 -52.3909 -65.8754 -4326.31 26.4644 -52.3909 26.4644 -3788.24 GPRESSURE: 3703 -4368.82 -67.0217 -54.104 -68.0901 -4351.99 27.0974 -54.7229 27.3546 -3815.65 ENERGY: 3703 2600.9953 3605.2626 5539.5286 9.3898 -91268.2095 2484.4796 0.0000 0.0000 0.0000 -77028.5536 0.0000 -77028.5536 -77028.5536 0.0000 -4151.0085 -4178.8187 329585.6008 -4151.0085 -4178.8187 LINE MINIMIZER BRACKET: DX 0.000521245 1.04249e-05 DU -0.297609 0.00766196 DUDX -1121.1 -25.4301 -3.47042 PRESSURE: 3704 -4338.78 -65.863 -52.4123 -65.863 -4326.64 26.4465 -52.4123 26.4465 -3788.6 GPRESSURE: 3704 -4368.84 -67.0204 -54.1177 -68.0844 -4352.03 27.0871 -54.7475 27.3299 -3815.67 ENERGY: 3704 2601.0815 3605.2872 5539.5291 9.3890 -91268.3233 2484.4753 0.0000 0.0000 0.0000 -77028.5612 0.0000 -77028.5612 -77028.5612 0.0000 -4151.3394 -4178.8467 329585.6008 -4151.3394 -4178.8467 LINE MINIMIZER REDUCING GRADIENT FROM 2074.51 TO 2.07451 PRESSURE: 3705 -4349.86 -66.0779 -51.6317 -66.0779 -4336.99 24.5387 -51.6317 24.5387 -3790.29 GPRESSURE: 3705 -4368.97 -66.1659 -53.183 -68.1683 -4353.14 26.2023 -53.2921 26.4727 -3809.03 ENERGY: 3705 2604.3595 3605.9857 5539.5464 9.3925 -91273.5116 2484.8599 0.0000 0.0000 0.0000 -77029.3675 0.0000 -77029.3675 -77029.3675 0.0000 -4159.0493 -4177.0460 329585.6008 -4159.0493 -4177.0460 PRESSURE: 3706 -4361.45 -66.2561 -50.8851 -66.2561 -4347.92 22.6857 -50.8851 22.6857 -3792.49 GPRESSURE: 3706 -4369.2 -65.271 -52.2718 -68.2091 -4354.39 25.3647 -51.8594 25.6599 -3802.48 ENERGY: 3706 2608.0481 3606.8296 5539.5708 9.4032 -91278.7606 2485.2733 0.0000 0.0000 0.0000 -77029.6355 0.0000 -77029.6355 -77029.6355 0.0000 -4167.2843 -4175.3573 329585.6008 -4167.2843 -4175.3573 PRESSURE: 3707 -4385.97 -66.7531 -49.4753 -66.7531 -4371 18.88 -49.4753 18.88 -3798.38 GPRESSURE: 3707 -4369.76 -63.61 -50.4873 -68.4225 -4356.9 23.5611 -49.0318 23.9204 -3789.69 ENERGY: 3707 2616.6589 3608.9539 5539.6411 9.4455 -91289.2579 2486.1875 0.0000 0.0000 0.0000 -77028.3710 0.0000 -77028.3710 -77028.3710 0.0000 -4185.1165 -4172.1144 329585.6008 -4185.1165 -4172.1144 LINE MINIMIZER BRACKET: DX 0.000529901 0.0010598 DU -0.267937 1.26446 DUDX -959.83 155.967 2393.45 PRESSURE: 3708 -4360.09 -66.2171 -50.9779 -66.2171 -4346.62 22.92 -50.9779 22.92 -3792.2 GPRESSURE: 3708 -4369.19 -65.3591 -52.3852 -68.1862 -4354.25 25.4803 -52.033 25.7723 -3803.25 ENERGY: 3708 2607.5920 3606.7226 5539.5676 9.4015 -91278.1512 2485.2231 0.0000 0.0000 0.0000 -77029.6444 0.0000 -77029.6444 -77029.6444 0.0000 -4166.3010 -4175.5647 329585.6008 -4166.3010 -4175.5647 LINE MINIMIZER BRACKET: DX 0.000467441 6.24598e-05 DU -0.276842 0.0089045 DUDX -959.83 24.3425 155.967 PRESSURE: 3709 -4359.04 -66.2035 -51.0411 -66.2035 -4345.64 23.0738 -51.0411 23.0738 -3791.98 GPRESSURE: 3709 -4369.16 -65.4396 -52.4642 -68.1841 -4354.14 25.5451 -52.1573 25.835 -3803.81 ENERGY: 3709 2607.2544 3606.6438 5539.5652 9.4004 -91277.6807 2485.1858 0.0000 0.0000 0.0000 -77029.6311 0.0000 -77029.6311 -77029.6311 0.0000 -4165.5523 -4175.7033 329585.6008 -4165.5523 -4175.7033 LINE MINIMIZER BRACKET: DX 4.67441e-05 6.24598e-05 DU -0.0132304 0.0089045 DUDX -74.1473 24.3425 155.967 PRESSURE: 3710 -4359.98 -66.2144 -50.9797 -66.2144 -4346.52 22.9387 -50.9797 22.9387 -3792.18 GPRESSURE: 3710 -4369.19 -65.3655 -52.3884 -68.1847 -4354.24 25.4904 -52.0411 25.7822 -3803.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2607.5581 3606.7147 5539.5674 9.4014 -91278.1065 2485.2193 0.0000 0.0000 0.0000 -77029.6456 0.0000 -77029.6456 -77029.6456 0.0000 -4166.2287 -4175.5813 329585.6008 -4166.2287 -4175.5813 LINE MINIMIZER BRACKET: DX 4.20697e-05 4.67441e-06 DU -0.0144685 0.0012381 DUDX -74.1473 14.4981 24.3425 PRESSURE: 3711 -4359.9 -66.2101 -50.9815 -66.2101 -4346.44 22.9525 -50.9815 22.9525 -3792.17 GPRESSURE: 3711 -4369.2 -65.3699 -52.392 -68.1816 -4354.24 25.4965 -52.0482 25.7877 -3803.36 ENERGY: 3711 2607.5276 3606.7076 5539.5671 9.4013 -91278.0691 2485.2160 0.0000 0.0000 0.0000 -77029.6495 0.0000 -77029.6495 -77029.6495 0.0000 -4166.1670 -4175.5995 329585.6008 -4166.1670 -4175.5995 LINE MINIMIZER BRACKET: DX 3.78627e-05 4.20697e-06 DU -0.0183337 0.00386528 DUDX -74.1473 5.64545 14.4981 PRESSURE: 3712 -4359.81 -66.2085 -50.9878 -66.2085 -4346.36 22.9651 -50.9878 22.9651 -3792.14 GPRESSURE: 3712 -4369.19 -65.3759 -52.3996 -68.1804 -4354.23 25.5018 -52.0594 25.7929 -3803.4 ENERGY: 3712 2607.5002 3606.7011 5539.5670 9.4012 -91278.0271 2485.2129 0.0000 0.0000 0.0000 -77029.6447 0.0000 -77029.6447 -77029.6447 0.0000 -4166.1018 -4175.6060 329585.6008 -4166.1018 -4175.6060 LINE MINIMIZER BRACKET: DX 3.78627e-06 4.20697e-06 DU -0.00480805 0.00386528 DUDX -2.33354 5.64545 14.4981 PRESSURE: 3713 -4359.88 -66.2099 -50.9799 -66.2099 -4346.43 22.9551 -50.9799 22.9551 -3792.16 GPRESSURE: 3713 -4369.19 -65.3705 -52.3903 -68.1815 -4354.24 25.4984 -52.0469 25.7896 -3803.36 ENERGY: 3713 2607.5249 3606.7069 5539.5671 9.4013 -91278.0622 2485.2157 0.0000 0.0000 0.0000 -77029.6463 0.0000 -77029.6463 -77029.6463 0.0000 -4166.1573 -4175.5968 329585.6008 -4166.1573 -4175.5968 LINE MINIMIZER BRACKET: DX 3.78627e-07 4.20697e-06 DU -0.00319992 0.00386528 DUDX 4.84846 5.64545 14.4981 PRESSURE: 3714 -4359.9 -66.2101 -50.9815 -66.2101 -4346.44 22.9525 -50.9815 22.9525 -3792.17 GPRESSURE: 3714 -4369.2 -65.3699 -52.3919 -68.1816 -4354.24 25.4966 -52.0482 25.7877 -3803.36 ENERGY: 3714 2607.5276 3606.7076 5539.5671 9.4013 -91278.0691 2485.2160 0.0000 0.0000 0.0000 -77029.6495 0.0000 -77029.6495 -77029.6495 0.0000 -4166.1670 -4175.5995 329585.6008 -4166.1670 -4175.5995 LINE MINIMIZER REDUCING GRADIENT FROM 2315.82 TO 2.31582 PRESSURE: 3715 -4378.54 -66.0933 -51.5018 -66.0933 -4365.28 22.4959 -51.5018 22.4959 -3816.1 GPRESSURE: 3715 -4368.94 -64.2196 -53.2444 -67.782 -4356.14 25.6191 -52.4053 25.5244 -3807.13 ENERGY: 3715 2612.8200 3608.3421 5539.6371 9.3881 -91286.6496 2485.9514 0.0000 0.0000 0.0000 -77030.5108 0.0000 -77030.5108 -77030.5108 0.0000 -4186.6403 -4177.4051 329585.6008 -4186.6403 -4177.4051 PRESSURE: 3716 -4397.75 -65.9241 -52.0752 -65.9241 -4384.65 22.0492 -52.0752 22.0492 -3840.58 GPRESSURE: 3716 -4368.8 -63.0224 -54.1261 -67.3309 -4358.1 25.7446 -52.8013 25.2576 -3811 ENERGY: 3716 2618.5337 3610.1183 5539.7163 9.3888 -91295.2731 2486.7206 0.0000 0.0000 0.0000 -77030.7953 0.0000 -77030.7953 -77030.7953 0.0000 -4207.6609 -4179.2985 329585.6008 -4207.6609 -4179.2985 PRESSURE: 3717 -4437.36 -65.587 -53.3548 -65.587 -4424.79 21.2639 -53.3548 21.2639 -3890.83 GPRESSURE: 3717 -4368.33 -60.6094 -55.9818 -66.413 -4361.99 26.0736 -53.67 24.8168 -3818.68 ENERGY: 3717 2631.2267 3614.0959 5539.9025 9.4324 -91312.3510 2488.3611 0.0000 0.0000 0.0000 -77029.3324 0.0000 -77029.3324 -77029.3324 0.0000 -4250.9944 -4183.0012 329585.6008 -4250.9944 -4183.0012 LINE MINIMIZER BRACKET: DX 0.000493867 0.000987733 DU -0.284499 1.46291 DUDX -1079.06 159.408 2644.05 PRESSURE: 3718 -4395.65 -65.9309 -52.0159 -65.9309 -4382.51 22.0886 -52.0159 22.0886 -3837.88 GPRESSURE: 3718 -4368.81 -63.1405 -54.0348 -67.3683 -4357.87 25.7223 -52.7622 25.2769 -3810.55 ENERGY: 3718 2617.8941 3609.9189 5539.7073 9.3880 -91294.3258 2486.6356 0.0000 0.0000 0.0000 -77030.7817 0.0000 -77030.7817 -77030.7817 0.0000 -4205.3438 -4179.0769 329585.6008 -4205.3438 -4179.0769 LINE MINIMIZER BRACKET: DX 5.3521e-05 0.000987733 DU -0.0136342 1.46291 DUDX 24.9447 159.408 2644.05 PRESSURE: 3719 -4397.75 -65.9241 -52.0752 -65.9241 -4384.65 22.0492 -52.0752 22.0492 -3840.58 GPRESSURE: 3719 -4368.8 -63.0224 -54.1261 -67.3309 -4358.1 25.7446 -52.8013 25.2576 -3811 ENERGY: 3719 2618.5337 3610.1183 5539.7163 9.3888 -91295.2731 2486.7206 0.0000 0.0000 0.0000 -77030.7953 0.0000 -77030.7953 -77030.7953 0.0000 -4207.6609 -4179.2984 329585.6008 -4207.6609 -4179.2984 LINE MINIMIZER REDUCING GRADIENT FROM 2151.95 TO 2.15195 PRESSURE: 3720 -4393.24 -65.8321 -52.2654 -65.8321 -4379.55 23.35 -52.2654 23.35 -3835.22 GPRESSURE: 3720 -4367.87 -62.6224 -54.7608 -67.1605 -4357.68 25.9526 -53.0165 25.7968 -3810.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2616.6836 3609.6541 5539.7373 9.3506 -91294.1301 2487.1441 0.0000 0.0000 0.0000 -77031.5605 0.0000 -77031.5605 -77031.5605 0.0000 -4202.6718 -4178.7697 329585.6008 -4202.6718 -4178.7697 PRESSURE: 3721 -4389.24 -65.7412 -52.5591 -65.7412 -4375.11 24.6694 -52.5591 24.6694 -3830.33 GPRESSURE: 3721 -4367.01 -62.2274 -55.4827 -66.9861 -4357.45 26.1673 -53.3216 26.3425 -3810.56 ENERGY: 3721 2615.1317 3609.3064 5539.7647 9.3234 -91293.0498 2487.5995 0.0000 0.0000 0.0000 -77031.9241 0.0000 -77031.9241 -77031.9241 0.0000 -4198.2267 -4178.3418 329585.6008 -4198.2267 -4178.3418 PRESSURE: 3722 -4382.68 -65.5156 -53.0508 -65.5156 -4367.6 27.3042 -53.0508 27.3042 -3821.96 GPRESSURE: 3722 -4365.4 -61.3901 -56.7864 -66.5921 -4357.02 26.5544 -53.7877 27.4037 -3810.27 ENERGY: 3722 2612.9241 3608.9609 5539.8389 9.3018 -91290.8867 2488.6068 0.0000 0.0000 0.0000 -77031.2542 0.0000 -77031.2542 -77031.2542 0.0000 -4190.7449 -4177.5604 329585.6008 -4190.7449 -4177.5604 LINE MINIMIZER BRACKET: DX 0.000492953 0.000985907 DU -0.363631 0.669897 DUDX -1224.86 -296.768 1564.73 PRESSURE: 3723 -4388.1 -65.7366 -52.6374 -65.7366 -4373.76 25.051 -52.6374 25.051 -3828.92 GPRESSURE: 3723 -4366.73 -62.1292 -55.6871 -66.9556 -4357.3 26.2093 -53.3996 26.4864 -3810.49 ENERGY: 3723 2614.7191 3609.2238 5539.7743 9.3173 -91292.6847 2487.7443 0.0000 0.0000 0.0000 -77031.9059 0.0000 -77031.9059 -77031.9059 0.0000 -4196.9256 -4178.1732 329585.6008 -4196.9256 -4178.1732 LINE MINIMIZER BRACKET: DX 0.000492953 0.000149853 DU -0.363631 0.0181837 DUDX -1224.86 -296.768 -14.3692 PRESSURE: 3724 -4389.24 -65.7412 -52.5591 -65.7412 -4375.11 24.6694 -52.5591 24.6694 -3830.33 GPRESSURE: 3724 -4367.01 -62.2274 -55.4827 -66.9861 -4357.45 26.1673 -53.3216 26.3424 -3810.56 ENERGY: 3724 2615.1317 3609.3064 5539.7647 9.3234 -91293.0499 2487.5995 0.0000 0.0000 0.0000 -77031.9241 0.0000 -77031.9241 -77031.9241 0.0000 -4198.2267 -4178.3418 329585.6008 -4198.2267 -4178.3418 LINE MINIMIZER REDUCING GRADIENT FROM 2177.03 TO 2.17703 PRESSURE: 3725 -4369.17 -65.9942 -52.1968 -65.9942 -4354.73 25.0487 -52.1968 25.0487 -3800.77 GPRESSURE: 3725 -4366.29 -63.3073 -54.5825 -67.9364 -4356.49 25.6091 -52.3509 26.3942 -3802.91 ENERGY: 3725 2608.7626 3607.4826 5539.7525 9.2969 -91285.6394 2487.6593 0.0000 0.0000 0.0000 -77032.6855 0.0000 -77032.6855 -77032.6855 0.0000 -4174.8913 -4175.2286 329585.6008 -4174.8913 -4175.2286 PRESSURE: 3726 -4349.69 -66.127 -51.8083 -66.127 -4334.91 25.4567 -51.8083 25.4567 -3771.67 GPRESSURE: 3726 -4365.77 -64.2731 -53.6499 -68.7676 -4355.72 25.0689 -51.3492 26.4669 -3795.33 ENERGY: 3726 2602.8592 3605.7923 5539.7474 9.2786 -91278.3228 2487.7476 0.0000 0.0000 0.0000 -77032.8976 0.0000 -77032.8976 -77032.8976 0.0000 -4152.0893 -4172.2723 329585.6008 -4152.0893 -4172.2723 PRESSURE: 3727 -4312 -66.4695 -50.9502 -66.4695 -4296.69 26.2683 -50.9502 26.2683 -3715.11 GPRESSURE: 3727 -4364.89 -66.2892 -51.6919 -70.5262 -4354.42 23.9699 -49.2473 26.5894 -3780.71 ENERGY: 3727 2592.4491 3602.8121 5539.7585 9.2669 -91263.8432 2488.0102 0.0000 0.0000 0.0000 -77031.5465 0.0000 -77031.5465 -77031.5465 0.0000 -4107.9352 -4166.6717 329585.6008 -4107.9352 -4166.6717 LINE MINIMIZER BRACKET: DX 0.000533845 0.00106769 DU -0.212129 1.35118 DUDX -983.514 209.759 2596.62 PRESSURE: 3728 -4353.03 -66.1098 -51.8598 -66.1098 -4338.29 25.4175 -51.8598 25.4175 -3776.67 GPRESSURE: 3728 -4365.87 -64.11 -53.7957 -68.6308 -4355.84 25.1941 -51.5067 26.4851 -3796.64 ENERGY: 3728 2603.8457 3606.0748 5539.7478 9.2812 -91279.5873 2487.7303 0.0000 0.0000 0.0000 -77032.9075 0.0000 -77032.9075 -77032.9075 0.0000 -4155.9988 -4172.7810 329585.6008 -4155.9988 -4172.7810 LINE MINIMIZER BRACKET: DX 0.000441623 9.22214e-05 DU -0.222018 0.00988886 DUDX -983.514 3.74155 209.759 PRESSURE: 3729 -4354.63 -66.1066 -51.8879 -66.1066 -4339.93 25.4011 -51.8879 25.4011 -3779.09 GPRESSURE: 3729 -4365.91 -64.0372 -53.8684 -68.5705 -4355.91 25.2562 -51.5855 26.497 -3797.28 ENERGY: 3729 2604.3231 3606.2114 5539.7481 9.2825 -91280.1995 2487.7223 0.0000 0.0000 0.0000 -77032.9121 0.0000 -77032.9121 -77032.9121 0.0000 -4157.8832 -4173.0326 329585.6008 -4157.8832 -4173.0326 LINE MINIMIZER BRACKET: DX 0.000397461 4.41623e-05 DU -0.226608 0.0045907 DUDX -983.514 -94.9442 3.74155 PRESSURE: 3730 -4354.25 -66.1052 -51.8792 -66.1052 -4339.53 25.4075 -51.8792 25.4075 -3778.51 GPRESSURE: 3730 -4365.9 -64.0525 -53.8487 -68.5826 -4355.88 25.2443 -51.5652 26.4972 -3797.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2604.2089 3606.1787 5539.7480 9.2822 -91280.0508 2487.7242 0.0000 0.0000 0.0000 -77032.9088 0.0000 -77032.9088 -77032.9088 0.0000 -4157.4300 -4172.9694 329585.6008 -4157.4300 -4172.9694 LINE MINIMIZER BRACKET: DX 0.000397461 1.05406e-05 DU -0.226608 0.00329718 DUDX -983.514 -94.9442 -71.4076 PRESSURE: 3731 -4354.63 -66.1066 -51.8879 -66.1066 -4339.93 25.4011 -51.8879 25.4011 -3779.09 GPRESSURE: 3731 -4365.91 -64.0372 -53.8684 -68.5705 -4355.91 25.2562 -51.5855 26.497 -3797.28 ENERGY: 3731 2604.3231 3606.2114 5539.7481 9.2825 -91280.1995 2487.7223 0.0000 0.0000 0.0000 -77032.9121 0.0000 -77032.9121 -77032.9121 0.0000 -4157.8832 -4173.0326 329585.6008 -4157.8832 -4173.0326 LINE MINIMIZER REDUCING GRADIENT FROM 2409.67 TO 2.40967 PRESSURE: 3732 -4347.04 -65.6001 -52.1647 -65.6001 -4332.37 26.1204 -52.1647 26.1204 -3776.94 GPRESSURE: 3732 -4366.04 -64.5369 -53.2199 -68.5583 -4355.36 25.9103 -51.108 27.4993 -3800.6 ENERGY: 3732 2602.0009 3605.7826 5539.7524 9.3128 -91278.8686 2488.0999 0.0000 0.0000 0.0000 -77033.9200 0.0000 -77033.9200 -77033.9200 0.0000 -4152.1179 -4174.0014 329585.6008 -4152.1179 -4174.0014 PRESSURE: 3733 -4339.77 -65.1707 -52.4393 -65.1707 -4325.13 26.8857 -52.4393 26.8857 -3775.27 GPRESSURE: 3733 -4366.05 -65.1188 -52.5538 -68.6277 -4354.68 26.5906 -50.6179 28.5322 -3803.98 ENERGY: 3733 2600.0335 3605.4861 5539.7673 9.3563 -91277.4476 2488.5120 0.0000 0.0000 0.0000 -77034.2925 0.0000 -77034.2925 -77034.2925 0.0000 -4146.7190 -4174.9009 329585.6008 -4146.7190 -4174.9009 PRESSURE: 3734 -4326.62 -64.3418 -53.2081 -64.3418 -4312.18 28.5363 -53.2081 28.5363 -3773.25 GPRESSURE: 3734 -4366.16 -66.3313 -51.3975 -68.8217 -4353.5 28.0333 -49.8106 30.6782 -3810.79 ENERGY: 3734 2597.1641 3605.2903 5539.8285 9.4831 -91274.6200 2489.4406 0.0000 0.0000 0.0000 -77033.4135 0.0000 -77033.4135 -77033.4135 0.0000 -4137.3529 -4176.8190 329585.6008 -4137.3529 -4176.8190 LINE MINIMIZER BRACKET: DX 0.000483926 0.000967852 DU -0.372438 0.878927 DUDX -1296.15 -181.904 2050.62 PRESSURE: 3735 -4338.36 -65.076 -52.5109 -65.076 -4323.78 27.0626 -52.5109 27.0626 -3775 GPRESSURE: 3735 -4366.04 -65.2261 -52.4365 -68.6357 -4354.59 26.7497 -50.5337 28.7612 -3804.68 ENERGY: 3735 2599.6826 3605.4427 5539.7715 9.3666 -91277.1776 2488.5986 0.0000 0.0000 0.0000 -77034.3157 0.0000 -77034.3157 -77034.3157 0.0000 -4145.7125 -4175.1021 329585.6008 -4145.7125 -4175.1021 LINE MINIMIZER BRACKET: DX 9.67852e-05 0.000871067 DU -0.023207 0.902134 DUDX -181.904 41.2435 2050.62 PRESSURE: 3736 -4338.49 -65.0873 -52.5097 -65.0873 -4323.9 27.0561 -52.5097 27.0561 -3775.03 GPRESSURE: 3736 -4366.04 -65.2171 -52.454 -68.6365 -4354.59 26.7448 -50.5479 28.7499 -3804.61 ENERGY: 3736 2599.7170 3605.4468 5539.7711 9.3656 -91277.2019 2488.5898 0.0000 0.0000 0.0000 -77034.3116 0.0000 -77034.3116 -77034.3116 0.0000 -4145.8091 -4175.0785 329585.6008 -4145.8091 -4175.0785 LINE MINIMIZER BRACKET: DX 9.67852e-06 0.000871067 DU -0.00407729 0.902134 DUDX 18.9948 41.2435 2050.62 PRESSURE: 3737 -4338.36 -65.076 -52.5109 -65.076 -4323.78 27.0626 -52.5109 27.0626 -3775 GPRESSURE: 3737 -4366.04 -65.2261 -52.4365 -68.6357 -4354.59 26.7497 -50.5337 28.7613 -3804.68 ENERGY: 3737 2599.6826 3605.4427 5539.7715 9.3666 -91277.1776 2488.5986 0.0000 0.0000 0.0000 -77034.3157 0.0000 -77034.3157 -77034.3157 0.0000 -4145.7125 -4175.1022 329585.6008 -4145.7125 -4175.1022 LINE MINIMIZER REDUCING GRADIENT FROM 2319.52 TO 2.31952 PRESSURE: 3738 -4356.93 -65.0469 -53.2693 -65.0469 -4342.66 26.4697 -53.2693 26.4697 -3796.44 GPRESSURE: 3738 -4367.11 -65.1191 -52.9245 -68.1161 -4354.75 26.5306 -51.1876 28.7419 -3806.22 ENERGY: 3738 2605.9757 3607.1332 5539.7325 9.4188 -91286.7048 2489.2430 0.0000 0.0000 0.0000 -77035.2017 0.0000 -77035.2017 -77035.2017 0.0000 -4165.3444 -4176.0257 329585.6008 -4165.3444 -4176.0257 PRESSURE: 3739 -4375.93 -65.105 -54.0369 -65.105 -4362.1 25.8915 -54.0369 25.8915 -3818.23 GPRESSURE: 3739 -4368.16 -65.1139 -53.416 -67.6894 -4354.99 26.316 -51.8379 28.7241 -3807.69 ENERGY: 3739 2612.5833 3608.9301 5539.7012 9.4792 -91296.2122 2489.9218 0.0000 0.0000 0.0000 -77035.5965 0.0000 -77035.5965 -77035.5965 0.0000 -4185.4206 -4176.9468 329585.6008 -4185.4206 -4176.9468 PRESSURE: 3740 -4415.44 -64.9757 -55.5079 -64.9757 -4402.38 24.7852 -55.5079 24.7852 -3863.51 GPRESSURE: 3740 -4370.44 -64.8878 -54.3048 -66.6428 -4355.52 25.9111 -53.0526 28.7128 -3811.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2626.7444 3612.8433 5539.6625 9.6248 -91315.3434 2491.3839 0.0000 0.0000 0.0000 -77035.0846 0.0000 -77035.0846 -77035.0846 0.0000 -4227.1120 -4178.9923 329585.6008 -4227.1120 -4178.9923 LINE MINIMIZER BRACKET: DX 0.000475412 0.000950824 DU -0.394832 0.511906 DUDX -1347 -372.943 1582.32 PRESSURE: 3741 -4383.88 -65.0803 -54.3181 -65.0803 -4370.18 25.686 -54.3181 25.686 -3827.36 GPRESSURE: 3741 -4368.63 -65.0638 -53.5808 -67.4749 -4355.1 26.2561 -52.0706 28.7495 -3808.37 ENERGY: 3741 2615.3782 3609.6962 5539.6907 9.5063 -91300.1345 2490.2096 0.0000 0.0000 0.0000 -77035.6536 0.0000 -77035.6536 -77035.6536 0.0000 -4193.8083 -4177.3669 329585.6008 -4193.8083 -4177.3669 LINE MINIMIZER BRACKET: DX 0.000194554 0.00075627 DU -0.0570279 0.568934 DUDX -372.943 26.3154 1582.32 PRESSURE: 3742 -4383.08 -65.0787 -54.2954 -65.0787 -4369.39 25.7088 -54.2954 25.7088 -3826.45 GPRESSURE: 3742 -4368.58 -65.064 -53.5696 -67.4922 -4355.11 26.2637 -52.0528 28.7496 -3808.31 ENERGY: 3742 2615.0963 3609.6188 5539.6917 9.5035 -91299.7512 2490.1806 0.0000 0.0000 0.0000 -77035.6603 0.0000 -77035.6603 -77035.6603 0.0000 -4192.9764 -4177.3351 329585.6008 -4192.9764 -4177.3351 LINE MINIMIZER BRACKET: DX 0.000175098 1.94554e-05 DU -0.0637486 0.00672076 DUDX -372.943 -13.603 26.3154 PRESSURE: 3743 -4383.16 -65.0782 -54.2954 -65.0782 -4369.47 25.709 -54.2954 25.709 -3826.54 GPRESSURE: 3743 -4368.59 -65.0634 -53.5684 -67.49 -4355.1 26.2653 -52.0523 28.7519 -3808.32 ENERGY: 3743 2615.1245 3609.6265 5539.6916 9.5038 -91299.7860 2490.1835 0.0000 0.0000 0.0000 -77035.6561 0.0000 -77035.6561 -77035.6561 0.0000 -4193.0555 -4177.3340 329585.6008 -4193.0555 -4177.3340 LINE MINIMIZER BRACKET: DX 0.000175098 1.94554e-06 DU -0.0637486 0.00418537 DUDX -372.943 -13.603 -9.61212 PRESSURE: 3744 -4383.08 -65.0787 -54.2954 -65.0787 -4369.39 25.7088 -54.2954 25.7088 -3826.45 GPRESSURE: 3744 -4368.58 -65.064 -53.5696 -67.4922 -4355.11 26.2637 -52.0528 28.7496 -3808.31 ENERGY: 3744 2615.0963 3609.6188 5539.6917 9.5035 -91299.7512 2490.1806 0.0000 0.0000 0.0000 -77035.6603 0.0000 -77035.6603 -77035.6603 0.0000 -4192.9764 -4177.3351 329585.6008 -4192.9764 -4177.3351 LINE MINIMIZER REDUCING GRADIENT FROM 2614.66 TO 2.61466 PRESSURE: 3745 -4392.27 -65.1995 -54.7121 -65.1995 -4379.95 24.8236 -54.7121 24.8236 -3826.69 GPRESSURE: 3745 -4369.3 -65.036 -54.1204 -67.126 -4356.23 25.4828 -52.8816 28.0972 -3802.03 ENERGY: 3745 2618.2110 3610.3106 5539.5845 9.4793 -91304.7196 2490.5233 0.0000 0.0000 0.0000 -77036.6109 0.0000 -77036.6109 -77036.6109 0.0000 -4199.6378 -4175.8522 329585.6008 -4199.6378 -4175.8522 PRESSURE: 3746 -4401.85 -65.2599 -55.0856 -65.2599 -4390.92 23.9041 -55.0856 23.9041 -3827.28 GPRESSURE: 3746 -4369.93 -64.9678 -54.6228 -66.7124 -4357.27 24.66 -53.6593 27.4053 -3795.61 ENERGY: 3746 2621.7438 3611.1438 5539.4851 9.4628 -91309.5711 2490.9010 0.0000 0.0000 0.0000 -77036.8346 0.0000 -77036.8346 -77036.8346 0.0000 -4206.6852 -4174.2726 329585.6008 -4206.6852 -4174.2726 PRESSURE: 3747 -4422.79 -65.601 -55.9789 -65.601 -4414.49 22.1155 -55.9789 22.1155 -3830.32 GPRESSURE: 3747 -4371.55 -65.0846 -55.7612 -66.1482 -4359.49 23.0389 -55.3544 26.0429 -3783.25 ENERGY: 3747 2630.0658 3613.2341 5539.3099 9.4529 -91319.4344 2491.7631 0.0000 0.0000 0.0000 -77035.6086 0.0000 -77035.6086 -77035.6086 0.0000 -4222.5363 -4171.4284 329585.6008 -4222.5363 -4171.4284 LINE MINIMIZER BRACKET: DX 0.000450537 0.000901073 DU -0.223719 1.22597 DUDX -1283.95 48.1951 2719.6 PRESSURE: 3748 -4400.87 -65.2646 -55.0558 -65.2646 -4389.83 23.9872 -55.0558 23.9872 -3827.19 GPRESSURE: 3748 -4369.87 -64.9847 -54.5808 -66.7634 -4357.2 24.7337 -53.5895 27.4657 -3796.24 ENERGY: 3748 2621.3717 3611.0541 5539.4947 9.4641 -91309.0931 2490.8617 0.0000 0.0000 0.0000 -77036.8468 0.0000 -77036.8468 -77036.8468 0.0000 -4205.9654 -4174.4378 329585.6008 -4205.9654 -4174.4378 LINE MINIMIZER BRACKET: DX 0.000405483 4.50537e-05 DU -0.235978 0.0122588 DUDX -1283.95 -85.0905 48.1951 PRESSURE: 3749 -4400.99 -65.2659 -55.0614 -65.2659 -4389.96 23.98 -55.0614 23.98 -3827.2 GPRESSURE: 3749 -4369.88 -64.9845 -54.5873 -66.7587 -4357.21 24.7274 -53.6001 27.4611 -3796.16 ENERGY: 3749 2621.4158 3611.0647 5539.4935 9.4640 -91309.1495 2490.8663 0.0000 0.0000 0.0000 -77036.8451 0.0000 -77036.8451 -77036.8451 0.0000 -4206.0502 -4174.4173 329585.6008 -4206.0502 -4174.4173 LINE MINIMIZER BRACKET: DX 0.000405483 5.36647e-06 DU -0.235978 0.0017066 DUDX -1283.95 -85.0905 -69.2197 PRESSURE: 3750 -4400.87 -65.2646 -55.0558 -65.2646 -4389.83 23.9872 -55.0558 23.9872 -3827.19 GPRESSURE: 3750 -4369.87 -64.9847 -54.5808 -66.7634 -4357.2 24.7337 -53.5895 27.4657 -3796.24 TIMING: 3750 CPU: 37.6854, 0.00992682/step Wall: 37.6854, 0.00992682/step, 0.000689362 hours remaining, 3730.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750 2621.3717 3611.0541 5539.4947 9.4641 -91309.0931 2490.8617 0.0000 0.0000 0.0000 -77036.8468 0.0000 -77036.8468 -77036.8468 0.0000 -4205.9654 -4174.4378 329585.6008 -4205.9654 -4174.4378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER REDUCING GRADIENT FROM 2363.54 TO 2.36354 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 -4381.62 -64.0303 -54.8591 -64.0303 -4372.09 24.9905 -54.8591 24.9905 -3811.28 GPRESSURE: 3751 -4367.63 -64.217 -54.2222 -65.3598 -4356.27 25.7532 -53.6194 28.4407 -3797 ENERGY: 3751 2615.2723 3609.7221 5539.4222 9.3824 -91302.3410 2490.9186 0.0000 0.0000 0.0000 -77037.6234 0.0000 -77037.6234 -77037.6234 0.0000 -4188.3306 -4173.6332 329585.6008 -4188.3306 -4173.6332 PRESSURE: 3752 -4363.02 -62.8458 -54.7849 -62.8458 -4355 25.9824 -54.7849 25.9824 -3796.07 GPRESSURE: 3752 -4365.63 -63.5126 -53.987 -64.0142 -4355.55 26.7524 -53.7669 29.3922 -3798.04 ENERGY: 3752 2609.5510 3608.5234 5539.3611 9.3132 -91295.7619 2491.0062 0.0000 0.0000 0.0000 -77038.0071 0.0000 -77038.0071 -77038.0071 0.0000 -4171.3613 -4173.0724 329585.6008 -4171.3613 -4173.0724 PRESSURE: 3753 -4327.08 -60.3928 -54.381 -60.3928 -4322.26 27.9639 -54.381 27.9639 -3766.9 GPRESSURE: 3753 -4361.65 -62.0535 -53.2401 -61.2761 -4354.22 28.7188 -53.7949 31.2471 -3800.14 ENERGY: 3753 2599.2425 3606.5261 5539.2732 9.2124 -91282.5520 2491.2755 0.0000 0.0000 0.0000 -77037.0223 0.0000 -77037.0223 -77037.0223 0.0000 -4138.7475 -4172.0047 329585.6008 -4138.7475 -4172.0047 LINE MINIMIZER BRACKET: DX 0.000477303 0.000954606 DU -0.383611 0.984759 DUDX -1197.55 -31.1968 2305.76 PRESSURE: 3754 -4359.35 -62.6287 -54.7475 -62.6287 -4351.66 26.1783 -54.7475 26.1783 -3793.07 GPRESSURE: 3754 -4365.24 -63.3926 -53.9152 -63.7664 -4355.42 26.9496 -53.771 29.5776 -3798.24 ENERGY: 3754 2608.4521 3608.2996 5539.3503 9.3008 -91294.4488 2491.0274 0.0000 0.0000 0.0000 -77038.0186 0.0000 -77038.0186 -77038.0186 0.0000 -4168.0262 -4172.9683 329585.6008 -4168.0262 -4172.9683 LINE MINIMIZER BRACKET: DX 9.54606e-05 0.000859145 DU -0.011516 0.996275 DUDX -31.1968 202.227 2305.76 PRESSURE: 3755 -4360.51 -62.696 -54.7544 -62.696 -4352.68 26.1071 -54.7544 26.1071 -3794 GPRESSURE: 3755 -4365.37 -63.4294 -53.9332 -63.8424 -4355.44 26.8777 -53.7647 29.5098 -3798.17 ENERGY: 3755 2608.7947 3608.3691 5539.3536 9.3046 -91294.8551 2491.0206 0.0000 0.0000 0.0000 -77038.0124 0.0000 -77038.0124 -77038.0124 0.0000 -4169.0629 -4172.9951 329585.6008 -4169.0629 -4172.9951 LINE MINIMIZER BRACKET: DX 2.98961e-05 0.000859145 DU -0.00612799 0.996275 DUDX 129.103 202.227 2305.76 PRESSURE: 3756 -4359.35 -62.6287 -54.7475 -62.6287 -4351.66 26.1783 -54.7475 26.1783 -3793.07 GPRESSURE: 3756 -4365.24 -63.3926 -53.9152 -63.7664 -4355.42 26.9496 -53.771 29.5776 -3798.24 ENERGY: 3756 2608.4521 3608.2996 5539.3503 9.3008 -91294.4489 2491.0274 0.0000 0.0000 0.0000 -77038.0186 0.0000 -77038.0186 -77038.0186 0.0000 -4168.0262 -4172.9683 329585.6008 -4168.0262 -4172.9683 LINE MINIMIZER REDUCING GRADIENT FROM 2285.44 TO 2.28544 PRESSURE: 3757 -4345.16 -62.2618 -54.1917 -62.2618 -4337.34 26.3848 -54.1917 26.3848 -3781.07 GPRESSURE: 3757 -4363.92 -63.2027 -52.8097 -63.2012 -4354.02 27.5381 -52.8801 30.1097 -3795.68 ENERGY: 3757 2603.9096 3607.3023 5539.3727 9.2486 -91289.7879 2491.1126 0.0000 0.0000 0.0000 -77038.8421 0.0000 -77038.8421 -77038.8421 0.0000 -4154.5265 -4171.2049 329585.6008 -4154.5265 -4171.2049 PRESSURE: 3758 -4331.46 -61.88 -53.6126 -61.88 -4323.54 26.6846 -53.6126 26.6846 -3769.69 GPRESSURE: 3758 -4362.64 -63.0107 -51.6866 -62.6342 -4352.66 28.2108 -51.9745 30.7286 -3793.29 ENERGY: 3758 2599.6987 3606.4197 5539.4034 9.2037 -91285.1751 2491.2287 0.0000 0.0000 0.0000 -77039.2209 0.0000 -77039.2209 -77039.2209 0.0000 -4141.5627 -4169.5281 329585.6008 -4141.5627 -4169.5281 PRESSURE: 3759 -4305.53 -61.0907 -52.5292 -61.0907 -4297.2 27.1892 -52.5292 27.1892 -3748.34 GPRESSURE: 3759 -4360.24 -62.6415 -49.5334 -61.5155 -4349.84 29.4339 -50.2489 31.8448 -3788.6 ENERGY: 3759 2592.2719 3604.9995 5539.4898 9.1357 -91275.9072 2491.5569 0.0000 0.0000 0.0000 -77038.4533 0.0000 -77038.4533 -77038.4533 0.0000 -4117.0203 -4166.2247 329585.6008 -4117.0203 -4166.2247 LINE MINIMIZER BRACKET: DX 0.000453032 0.000906064 DU -0.378745 0.767544 DUDX -1222.7 -158.254 1977.71 PRESSURE: 3760 -4328.8 -61.819 -53.5068 -61.819 -4320.83 26.7323 -53.5068 26.7323 -3767.49 GPRESSURE: 3760 -4362.41 -62.9888 -51.4719 -62.5371 -4352.38 28.3339 -51.8017 30.8375 -3792.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2598.8962 3606.2570 5539.4106 9.1955 -91284.2640 2491.2557 0.0000 0.0000 0.0000 -77039.2489 0.0000 -77039.2489 -77039.2489 0.0000 -4139.0408 -4169.2108 329585.6008 -4139.0408 -4169.2108 LINE MINIMIZER BRACKET: DX 9.06064e-05 0.000815457 DU -0.0280294 0.795574 DUDX -158.254 55.0149 1977.71 PRESSURE: 3761 -4329.07 -61.8269 -53.5166 -61.8269 -4321.1 26.7211 -53.5166 26.7211 -3767.72 GPRESSURE: 3761 -4362.44 -62.9922 -51.4928 -62.5487 -4352.41 28.3156 -51.8184 30.8196 -3792.89 ENERGY: 3761 2598.9759 3606.2731 5539.4099 9.1963 -91284.3598 2491.2530 0.0000 0.0000 0.0000 -77039.2517 0.0000 -77039.2517 -77039.2517 0.0000 -4139.2976 -4169.2478 329585.6008 -4139.2976 -4169.2478 LINE MINIMIZER BRACKET: DX 8.15457e-05 9.06064e-06 DU -0.0308005 0.00277116 DUDX -158.254 33.6768 55.0149 PRESSURE: 3762 -4329.32 -61.8251 -53.5318 -61.8251 -4321.35 26.7094 -53.5318 26.7094 -3767.92 GPRESSURE: 3762 -4362.47 -62.9871 -51.5181 -62.5497 -4352.44 28.2969 -51.8399 30.8021 -3792.94 ENERGY: 3762 2599.0477 3606.2876 5539.4092 9.1971 -91284.4460 2491.2505 0.0000 0.0000 0.0000 -77039.2540 0.0000 -77039.2540 -77039.2540 0.0000 -4139.5290 -4169.2814 329585.6008 -4139.5290 -4169.2814 LINE MINIMIZER BRACKET: DX 7.33912e-05 8.15457e-06 DU -0.0330791 0.00227862 DUDX -158.254 14.429 33.6768 PRESSURE: 3763 -4329.53 -61.8302 -53.5458 -61.8302 -4321.58 26.6995 -53.5458 26.6995 -3768.1 GPRESSURE: 3763 -4362.48 -62.9891 -51.5412 -62.5581 -4352.47 28.2807 -51.8593 30.7871 -3792.97 ENERGY: 3763 2599.1124 3606.3007 5539.4086 9.1977 -91284.5223 2491.2483 0.0000 0.0000 0.0000 -77039.2547 0.0000 -77039.2547 -77039.2547 0.0000 -4139.7357 -4169.3103 329585.6008 -4139.7357 -4169.3103 LINE MINIMIZER BRACKET: DX 6.6052e-05 7.33912e-06 DU -0.0337923 0.000713112 DUDX -158.254 -2.852 14.429 PRESSURE: 3764 -4329.51 -61.8316 -53.545 -61.8316 -4321.55 26.7 -53.545 26.7 -3768.08 GPRESSURE: 3764 -4362.48 -62.9907 -51.5395 -62.5592 -4352.47 28.2818 -51.8579 30.7881 -3792.97 ENERGY: 3764 2599.1059 3606.2994 5539.4087 9.1977 -91284.5131 2491.2485 0.0000 0.0000 0.0000 -77039.2530 0.0000 -77039.2530 -77039.2530 0.0000 -4139.7132 -4169.3056 329585.6008 -4139.7132 -4169.3056 LINE MINIMIZER BRACKET: DX 6.6052e-05 7.33912e-07 DU -0.0337923 0.00167213 DUDX -158.254 -2.852 -1.11796 PRESSURE: 3765 -4329.53 -61.8302 -53.5458 -61.8302 -4321.58 26.6995 -53.5458 26.6995 -3768.1 GPRESSURE: 3765 -4362.48 -62.9891 -51.5412 -62.5581 -4352.47 28.2808 -51.8593 30.7871 -3792.97 ENERGY: 3765 2599.1124 3606.3007 5539.4086 9.1977 -91284.5223 2491.2483 0.0000 0.0000 0.0000 -77039.2547 0.0000 -77039.2547 -77039.2547 0.0000 -4139.7357 -4169.3103 329585.6008 -4139.7357 -4169.3103 LINE MINIMIZER REDUCING GRADIENT FROM 2553.52 TO 2.55352 PRESSURE: 3766 -4343.97 -63.6244 -53.0915 -63.6244 -4334.63 26.6291 -53.0915 26.6291 -3776.79 GPRESSURE: 3766 -4364.63 -64.2543 -50.89 -64.1002 -4353.13 28.2556 -51.2254 30.7653 -3789.13 ENERGY: 3766 2603.5357 3607.2841 5539.4483 9.2122 -91291.1638 2491.4908 0.0000 0.0000 0.0000 -77040.1928 0.0000 -77040.1928 -77040.1928 0.0000 -4151.7962 -4168.9608 329585.6008 -4151.7962 -4168.9608 PRESSURE: 3767 -4358.91 -65.3356 -52.6271 -65.3356 -4348.09 26.5875 -52.6271 26.5875 -3785.86 GPRESSURE: 3767 -4366.83 -65.4575 -50.2305 -65.5781 -4353.72 28.2488 -50.5855 30.7671 -3785.22 ENERGY: 3767 2608.3195 3608.3841 5539.4940 9.2328 -91297.7587 2491.7642 0.0000 0.0000 0.0000 -77040.5640 0.0000 -77040.5640 -77040.5640 0.0000 -4164.2862 -4168.5907 329585.6008 -4164.2862 -4168.5907 PRESSURE: 3768 -4390.18 -68.8994 -51.7963 -68.8994 -4376.75 26.4831 -51.7963 26.4831 -3805.57 GPRESSURE: 3768 -4371.3 -68.0563 -49.0444 -68.7292 -4355.25 28.2155 -49.4283 30.7295 -3777.65 ENERGY: 3768 2618.9717 3610.9346 5539.6036 9.2924 -91311.0505 2492.4072 0.0000 0.0000 0.0000 -77039.8409 0.0000 -77039.8409 -77039.8409 0.0000 -4190.8340 -4168.0669 329585.6008 -4190.8340 -4168.0669 LINE MINIMIZER BRACKET: DX 0.000446925 0.00089385 DU -0.371255 0.723174 DUDX -1418.88 -281.608 2003.45 PRESSURE: 3769 -4362.86 -65.819 -52.523 -65.819 -4351.68 26.5805 -52.523 26.5805 -3788.32 GPRESSURE: 3769 -4367.42 -65.8116 -50.0799 -66.0056 -4353.91 28.252 -50.4358 30.7705 -3784.26 ENERGY: 3769 2609.6133 3608.6871 5539.5068 9.2391 -91299.4856 2491.8399 0.0000 0.0000 0.0000 -77040.5993 0.0000 -77040.5993 -77040.5993 0.0000 -4167.6180 -4168.5288 329585.6008 -4167.6180 -4168.5288 LINE MINIMIZER BRACKET: DX 0.000115396 0.000778454 DU -0.0352854 0.758459 DUDX -281.608 12.5565 2003.45 PRESSURE: 3770 -4362.46 -65.7758 -52.5315 -65.7758 -4351.31 26.5804 -52.5315 26.5804 -3788.07 GPRESSURE: 3770 -4367.36 -65.781 -50.0934 -65.9679 -4353.89 28.2507 -50.4486 30.7694 -3784.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2609.4829 3608.6565 5539.5055 9.2385 -91299.3125 2491.8322 0.0000 0.0000 0.0000 -77040.5969 0.0000 -77040.5969 -77040.5969 0.0000 -4167.2828 -4168.5345 329585.6008 -4167.2828 -4168.5345 LINE MINIMIZER BRACKET: DX 1.15396e-05 0.000778454 DU -0.00240017 0.758459 DUDX -16.8637 12.5565 2003.45 PRESSURE: 3771 -4362.82 -65.8154 -52.5236 -65.8154 -4351.64 26.5797 -52.5236 26.5797 -3788.29 GPRESSURE: 3771 -4367.41 -65.8092 -50.081 -66.0027 -4353.9 28.2511 -50.4368 30.7694 -3784.27 ENERGY: 3771 2609.6003 3608.6841 5539.5067 9.2391 -91299.4664 2491.8391 0.0000 0.0000 0.0000 -77040.5972 0.0000 -77040.5972 -77040.5972 0.0000 -4167.5822 -4168.5271 329585.6008 -4167.5822 -4168.5271 LINE MINIMIZER BRACKET: DX 1.15396e-06 0.000778454 DU -0.00216234 0.758459 DUDX 9.61622 12.5565 2003.45 PRESSURE: 3772 -4362.86 -65.819 -52.523 -65.819 -4351.68 26.5805 -52.523 26.5805 -3788.32 GPRESSURE: 3772 -4367.42 -65.8116 -50.0799 -66.0056 -4353.91 28.252 -50.4358 30.7705 -3784.26 ENERGY: 3772 2609.6133 3608.6871 5539.5068 9.2391 -91299.4856 2491.8399 0.0000 0.0000 0.0000 -77040.5994 0.0000 -77040.5994 -77040.5994 0.0000 -4167.6180 -4168.5288 329585.6008 -4167.6180 -4168.5288 LINE MINIMIZER REDUCING GRADIENT FROM 2711.58 TO 2.71158 PRESSURE: 3773 -4380.7 -67.2534 -51.7947 -67.2534 -4368.15 27.1882 -51.7947 27.1882 -3807.33 GPRESSURE: 3773 -4368.97 -66.9196 -49.7431 -67.2332 -4354.2 28.1512 -49.896 30.5202 -3790.02 ENERGY: 3773 2615.0240 3610.0973 5539.4920 9.3144 -91307.6709 2492.2189 0.0000 0.0000 0.0000 -77041.5242 0.0000 -77041.5242 -77041.5242 0.0000 -4185.3914 -4171.0645 329585.6008 -4185.3914 -4171.0645 PRESSURE: 3774 -4399.02 -68.6892 -51.0038 -68.6892 -4385.15 27.7808 -51.0038 27.7808 -3826.86 GPRESSURE: 3774 -4370.54 -68.0524 -49.3515 -68.4797 -4354.54 28.0252 -49.2978 30.2549 -3795.82 ENERGY: 3774 2620.8275 3611.6391 5539.4849 9.4005 -91315.8512 2492.6317 0.0000 0.0000 0.0000 -77041.8674 0.0000 -77041.8674 -77041.8674 0.0000 -4203.6759 -4173.6320 329585.6008 -4203.6759 -4173.6320 PRESSURE: 3775 -4437.12 -71.4731 -49.5534 -71.4731 -4420.52 29.0395 -49.5534 29.0395 -3867.57 GPRESSURE: 3775 -4373.71 -70.2827 -48.7298 -70.9564 -4355.11 27.8361 -48.2833 29.7689 -3807.68 ENERGY: 3775 2633.6169 3615.1180 5539.4940 9.6052 -91332.1681 2493.5639 0.0000 0.0000 0.0000 -77040.7702 0.0000 -77040.7702 -77040.7702 0.0000 -4241.7382 -4178.8301 329585.6008 -4241.7382 -4178.8301 LINE MINIMIZER BRACKET: DX 0.000430113 0.000860226 DU -0.343195 1.09722 DUDX -1406.78 -97.7373 2536.76 PRESSURE: 3776 -4402.74 -68.9595 -50.8712 -68.9595 -4388.59 27.9118 -50.8712 27.9118 -3830.82 GPRESSURE: 3776 -4370.85 -68.2621 -49.3002 -68.7149 -4354.58 28.0121 -49.207 30.2134 -3796.99 ENERGY: 3776 2622.0355 3611.9633 5539.4844 9.4190 -91317.4749 2492.7184 0.0000 0.0000 0.0000 -77041.8542 0.0000 -77041.8542 -77041.8542 0.0000 -4207.3801 -4174.1365 329585.6008 -4207.3801 -4174.1365 LINE MINIMIZER BRACKET: DX 0.000430113 8.60226e-05 DU -0.343195 0.0131938 DUDX -1406.78 -97.7373 164.73 PRESSURE: 3777 -4399.74 -68.7383 -50.9833 -68.7383 -4385.82 27.8044 -50.9833 27.8044 -3827.64 GPRESSURE: 3777 -4370.6 -68.0889 -49.3475 -68.5224 -4354.55 28.0205 -49.2855 30.2452 -3796.06 ENERGY: 3777 2621.0614 3611.7018 5539.4848 9.4041 -91316.1713 2492.6484 0.0000 0.0000 0.0000 -77041.8707 0.0000 -77041.8707 -77041.8707 0.0000 -4204.3999 -4173.7349 329585.6008 -4204.3999 -4173.7349 LINE MINIMIZER BRACKET: DX 1.67407e-05 6.92819e-05 DU -0.00332526 0.016519 DUDX -97.7373 -46.6687 164.73 PRESSURE: 3778 -4400.03 -68.7607 -50.9712 -68.7607 -4386.09 27.8177 -50.9712 27.8177 -3827.96 GPRESSURE: 3778 -4370.62 -68.1061 -49.342 -68.5414 -4354.54 28.0222 -49.2765 30.2447 -3796.15 ENERGY: 3778 2621.1583 3611.7278 5539.4848 9.4056 -91316.2981 2492.6554 0.0000 0.0000 0.0000 -77041.8663 0.0000 -77041.8663 -77041.8663 0.0000 -4204.6932 -4173.7711 329585.6008 -4204.6932 -4173.7711 LINE MINIMIZER BRACKET: DX 1.67407e-05 6.92819e-06 DU -0.00332526 0.00448528 DUDX -97.7373 -46.6687 -25.4932 PRESSURE: 3779 -4399.74 -68.7383 -50.9833 -68.7383 -4385.82 27.8044 -50.9833 27.8044 -3827.64 GPRESSURE: 3779 -4370.6 -68.0889 -49.3475 -68.5224 -4354.55 28.0205 -49.2855 30.2452 -3796.06 ENERGY: 3779 2621.0614 3611.7018 5539.4848 9.4041 -91316.1713 2492.6484 0.0000 0.0000 0.0000 -77041.8708 0.0000 -77041.8708 -77041.8708 0.0000 -4204.3999 -4173.7349 329585.6008 -4204.3999 -4173.7349 LINE MINIMIZER REDUCING GRADIENT FROM 2411.47 TO 2.41147 PRESSURE: 3780 -4391.7 -68.5343 -50.2562 -68.5343 -4376.3 27.2041 -50.2562 27.2041 -3818.57 GPRESSURE: 3780 -4369.83 -68.1225 -49.5172 -68.2331 -4352.97 27.134 -48.8073 29.0525 -3796.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2618.1425 3611.0580 5539.4366 9.4702 -91313.5403 2492.7202 0.0000 0.0000 0.0000 -77042.7128 0.0000 -77042.7128 -77042.7128 0.0000 -4195.5257 -4173.0492 329585.6008 -4195.5257 -4173.0492 PRESSURE: 3781 -4384.19 -68.2937 -49.6017 -68.2937 -4367.21 26.5387 -49.6017 26.5387 -3809.95 GPRESSURE: 3781 -4369.17 -68.1353 -49.7683 -67.9222 -4351.39 26.1695 -48.4151 27.7859 -3796.66 ENERGY: 3781 2615.5795 3610.5261 5539.3955 9.5455 -91310.9196 2492.8221 0.0000 0.0000 0.0000 -77043.0509 0.0000 -77043.0509 -77043.0509 0.0000 -4187.1149 -4172.4048 329585.6008 -4187.1149 -4172.4048 PRESSURE: 3782 -4370.65 -67.9994 -48.11 -67.9994 -4350.43 25.333 -48.11 25.333 -3794.1 GPRESSURE: 3782 -4368.06 -68.3856 -50.1234 -67.5196 -4348.35 24.3341 -47.4741 25.3444 -3797.44 ENERGY: 3782 2611.5221 3609.7985 5539.3347 9.7234 -91305.7538 2493.1217 0.0000 0.0000 0.0000 -77042.2534 0.0000 -77042.2534 -77042.2534 0.0000 -4171.7299 -4171.2857 329585.6008 -4171.7299 -4171.2857 LINE MINIMIZER BRACKET: DX 0.000458478 0.000916956 DU -0.338056 0.797486 DUDX -1319.31 -224.8 1973.32 PRESSURE: 3783 -4382.71 -68.2553 -49.4786 -68.2553 -4365.4 26.4081 -49.4786 26.4081 -3808.21 GPRESSURE: 3783 -4369.04 -68.1502 -49.8336 -67.8704 -4351.07 25.9756 -48.3459 27.5309 -3796.71 ENERGY: 3783 2615.0972 3610.4308 5539.3879 9.5621 -91310.3783 2492.8469 0.0000 0.0000 0.0000 -77043.0534 0.0000 -77043.0534 -77043.0534 0.0000 -4185.4396 -4172.2733 329585.6008 -4185.4396 -4172.2733 LINE MINIMIZER BRACKET: DX 9.4166e-05 0.00082279 DU -0.0025612 0.800047 DUDX -224.8 0.320049 1973.32 LINE MINIMIZER REDUCING GRADIENT FROM 2547.32 TO 2.54732 PRESSURE: 3784 -4364.4 -68.4372 -50.0694 -68.4372 -4346.16 25.4269 -50.0694 25.4269 -3786.73 GPRESSURE: 3784 -4368.03 -68.3062 -51.6579 -67.7819 -4349.55 25.8077 -49.3635 27.0952 -3790.45 ENERGY: 3784 2609.0865 3608.9343 5539.3604 9.5782 -91303.5695 2492.7135 0.0000 0.0000 0.0000 -77043.8964 0.0000 -77043.8964 -77043.8964 0.0000 -4165.7643 -4169.3412 329585.6008 -4165.7643 -4169.3412 PRESSURE: 3785 -4346.58 -68.6561 -50.6289 -68.6561 -4327.45 24.4047 -50.6289 24.4047 -3765.9 GPRESSURE: 3785 -4367.08 -68.5177 -53.4537 -67.7498 -4348.09 25.5879 -50.36 26.6139 -3784.4 ENERGY: 3785 2603.4369 3607.5624 5539.3401 9.6001 -91296.8306 2492.6141 0.0000 0.0000 0.0000 -77044.2771 0.0000 -77044.2771 -77044.2771 0.0000 -4146.6451 -4166.5235 329585.6008 -4146.6451 -4166.5235 PRESSURE: 3786 -4312.38 -69.0011 -51.8626 -69.0011 -4291.42 22.4661 -51.8626 22.4661 -3725.51 GPRESSURE: 3786 -4365.28 -68.9073 -57.1977 -67.6555 -4345.21 25.23 -52.496 25.7288 -3772.29 ENERGY: 3786 2593.2209 3605.1922 5539.3211 9.6610 -91283.3101 2492.5240 0.0000 0.0000 0.0000 -77043.3909 0.0000 -77043.3909 -77043.3909 0.0000 -4109.7712 -4160.9245 329585.6008 -4109.7712 -4160.9245 LINE MINIMIZER BRACKET: DX 0.00043901 0.00087802 DU -0.380618 0.886176 DUDX -1374.99 -199.826 2162.25 PRESSURE: 3787 -4343.11 -68.696 -50.7521 -68.696 -4323.79 24.1942 -50.7521 24.1942 -3761.81 GPRESSURE: 3787 -4366.93 -68.5576 -53.8248 -67.7418 -4347.83 25.5372 -50.5714 26.5073 -3783.21 ENERGY: 3787 2602.3503 3607.3029 5539.3369 9.6052 -91295.5033 2492.5984 0.0000 0.0000 0.0000 -77044.3096 0.0000 -77044.3096 -77044.3096 0.0000 -4142.9020 -4165.9885 329585.6008 -4142.9020 -4165.9885 LINE MINIMIZER BRACKET: DX 8.7802e-05 0.000790218 DU -0.0325314 0.918708 DUDX -199.826 35.4545 2162.25 PRESSURE: 3788 -4343.46 -68.6888 -50.7355 -68.6888 -4324.16 24.211 -50.7355 24.211 -3762.22 GPRESSURE: 3788 -4366.95 -68.5509 -53.783 -67.7382 -4347.86 25.5384 -50.5462 26.5134 -3783.33 ENERGY: 3788 2602.4583 3607.3286 5539.3372 9.6047 -91295.6397 2492.5999 0.0000 0.0000 0.0000 -77044.3110 0.0000 -77044.3110 -77044.3110 0.0000 -4143.2798 -4166.0459 329585.6008 -4143.2798 -4166.0459 LINE MINIMIZER BRACKET: DX 7.90218e-05 8.7802e-06 DU -0.0339346 0.0014032 DUDX -199.826 11.9027 35.4545 PRESSURE: 3789 -4343.78 -68.6838 -50.7221 -68.6838 -4324.49 24.2329 -50.7221 24.2329 -3762.59 GPRESSURE: 3789 -4366.97 -68.5457 -53.7474 -67.7375 -4347.89 25.5459 -50.5241 26.5267 -3783.44 ENERGY: 3789 2602.5556 3607.3518 5539.3375 9.6042 -91295.7640 2492.6013 0.0000 0.0000 0.0000 -77044.3136 0.0000 -77044.3136 -77044.3136 0.0000 -4143.6217 -4166.1000 329585.6008 -4143.6217 -4166.1000 LINE MINIMIZER BRACKET: DX 7.11196e-05 7.90218e-06 DU -0.0365531 0.00261847 DUDX -199.826 -9.26734 11.9027 PRESSURE: 3790 -4343.75 -68.6863 -50.722 -68.6863 -4324.46 24.2317 -50.722 24.2317 -3762.55 GPRESSURE: 3790 -4366.97 -68.5483 -53.7495 -67.7396 -4347.89 25.5462 -50.5249 26.5263 -3783.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2602.5459 3607.3495 5539.3375 9.6042 -91295.7526 2492.6012 0.0000 0.0000 0.0000 -77044.3143 0.0000 -77044.3143 -77044.3143 0.0000 -4143.5887 -4166.0957 329585.6008 -4143.5887 -4166.0957 LINE MINIMIZER BRACKET: DX 7.90218e-07 7.11196e-06 DU -0.000724991 0.00334346 DUDX -9.26734 -7.14867 11.9027 PRESSURE: 3791 -4343.72 -68.6891 -50.7212 -68.6891 -4324.43 24.2283 -50.7212 24.2283 -3762.52 GPRESSURE: 3791 -4366.96 -68.5513 -53.7509 -67.7422 -4347.88 25.5441 -50.5247 26.5236 -3783.42 ENERGY: 3791 2602.5371 3607.3474 5539.3374 9.6043 -91295.7398 2492.6010 0.0000 0.0000 0.0000 -77044.3125 0.0000 -77044.3125 -77044.3125 0.0000 -4143.5560 -4166.0889 329585.6008 -4143.5560 -4166.0889 LINE MINIMIZER BRACKET: DX 7.90218e-07 7.11196e-07 DU -0.000724991 0.00185221 DUDX -9.26734 -7.14867 -5.22937 PRESSURE: 3792 -4343.75 -68.6863 -50.722 -68.6863 -4324.46 24.2317 -50.722 24.2317 -3762.55 GPRESSURE: 3792 -4366.97 -68.5483 -53.7495 -67.7396 -4347.89 25.5462 -50.5249 26.5263 -3783.43 ENERGY: 3792 2602.5459 3607.3495 5539.3375 9.6042 -91295.7526 2492.6012 0.0000 0.0000 0.0000 -77044.3143 0.0000 -77044.3143 -77044.3143 0.0000 -4143.5887 -4166.0957 329585.6008 -4143.5887 -4166.0957 LINE MINIMIZER REDUCING GRADIENT FROM 2693.53 TO 2.69353 PRESSURE: 3793 -4343.21 -69.6828 -51.3027 -69.6828 -4323.07 23.8631 -51.3027 23.8631 -3766.47 GPRESSURE: 3793 -4367.16 -69.2481 -55.135 -68.3839 -4346.89 26.1212 -51.4814 26.9879 -3784.44 ENERGY: 3793 2602.4659 3607.3740 5539.3056 9.5670 -91296.7400 2492.8366 0.0000 0.0000 0.0000 -77045.1909 0.0000 -77045.1909 -77045.1909 0.0000 -4144.2482 -4166.1659 329585.6008 -4144.2482 -4166.1659 PRESSURE: 3794 -4343.07 -70.6806 -51.797 -70.6806 -4322.16 23.4808 -51.797 23.4808 -3770.93 GPRESSURE: 3794 -4367.31 -69.9731 -56.4479 -69.0473 -4345.89 26.675 -52.3571 27.4268 -3785.54 ENERGY: 3794 2602.7222 3607.5165 5539.2814 9.5364 -91297.7171 2493.1112 0.0000 0.0000 0.0000 -77045.5494 0.0000 -77045.5494 -77045.5494 0.0000 -4145.3842 -4166.2468 329585.6008 -4145.3842 -4166.2468 PRESSURE: 3795 -4344.56 -72.681 -52.8768 -72.681 -4321.93 22.7308 -52.8768 22.7308 -3781.5 GPRESSURE: 3795 -4367.95 -71.4865 -59.1905 -70.4446 -4344.03 27.7826 -54.2518 28.3017 -3788.04 ENERGY: 3795 2604.2470 3608.1559 5539.2561 9.4948 -91299.8577 2493.7878 0.0000 0.0000 0.0000 -77044.9161 0.0000 -77044.9161 -77044.9161 0.0000 -4149.3315 -4166.6753 329585.6008 -4149.3315 -4166.6753 LINE MINIMIZER BRACKET: DX 0.000425592 0.000851185 DU -0.358437 0.633276 DUDX -1549.92 -400.024 1922.36 PRESSURE: 3796 -4343.21 -71.0359 -51.9791 -71.0359 -4321.96 23.3392 -51.9791 23.3392 -3772.62 GPRESSURE: 3796 -4367.43 -70.2393 -56.9181 -69.2893 -4345.55 26.8602 -52.679 27.5694 -3785.96 ENERGY: 3796 2602.8913 3607.5942 5539.2748 9.5272 -91298.0882 2493.2170 0.0000 0.0000 0.0000 -77045.5837 0.0000 -77045.5837 -77045.5837 0.0000 -4145.9309 -4166.3125 329585.6008 -4145.9309 -4166.3125 LINE MINIMIZER BRACKET: DX 0.000148815 0.00070237 DU -0.0343771 0.667653 DUDX -400.024 3.63546 1922.36 PRESSURE: 3797 -4343.19 -71.0065 -51.9584 -71.0065 -4321.96 23.358 -51.9584 23.358 -3772.44 GPRESSURE: 3797 -4367.41 -70.2186 -56.8686 -69.2715 -4345.57 26.8461 -52.6438 27.5592 -3785.9 ENERGY: 3797 2602.8725 3607.5858 5539.2754 9.5281 -91298.0410 2493.2061 0.0000 0.0000 0.0000 -77045.5730 0.0000 -77045.5730 -77045.5730 0.0000 -4145.8617 -4166.2940 329585.6008 -4145.8617 -4166.2940 LINE MINIMIZER BRACKET: DX 1.48815e-05 0.00070237 DU -0.0107297 0.667653 DUDX -36.7578 3.63546 1922.36 PRESSURE: 3798 -4343.21 -71.0301 -51.977 -71.0301 -4321.96 23.3408 -51.977 23.3408 -3772.61 GPRESSURE: 3798 -4367.43 -70.2343 -56.9134 -69.2846 -4345.56 26.8586 -52.6754 27.5681 -3785.96 ENERGY: 3798 2602.8894 3607.5934 5539.2749 9.5273 -91298.0858 2493.2159 0.0000 0.0000 0.0000 -77045.5850 0.0000 -77045.5850 -77045.5850 0.0000 -4145.9267 -4166.3134 329585.6008 -4145.9267 -4166.3134 LINE MINIMIZER BRACKET: DX 1.33934e-05 1.48815e-06 DU -0.0120229 0.0012932 DUDX -36.7578 -0.402959 3.63546 LINE MINIMIZER REDUCING GRADIENT FROM 2787.96 TO 2.78796 PRESSURE: 3799 -4362.67 -71.0095 -50.9389 -71.0095 -4339.36 23.4167 -50.9389 23.4167 -3789.38 GPRESSURE: 3799 -4370.35 -70.4381 -55.7515 -69.6641 -4346.11 26.9281 -51.5118 27.6453 -3787.87 ENERGY: 3799 2608.6685 3608.9505 5539.2184 9.4497 -91306.6044 2493.8170 0.0000 0.0000 0.0000 -77046.5002 0.0000 -77046.5002 -77046.5002 0.0000 -4163.8036 -4168.1095 329585.6008 -4163.8036 -4168.1095 PRESSURE: 3800 -4382.69 -71.0592 -49.8573 -71.0592 -4357.31 23.5653 -49.8573 23.5653 -3806.61 GPRESSURE: 3800 -4373.35 -70.7389 -54.5646 -70.1405 -4346.72 27.0617 -50.3283 27.786 -3789.77 TIMING: 3800 CPU: 38.1793, 0.00987812/step Wall: 38.1793, 0.00987812/step, 0.000548784 hours remaining, 3730.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 2614.8023 3610.4298 5539.1708 9.3838 -91315.1417 2494.4633 0.0000 0.0000 0.0000 -77046.8918 0.0000 -77046.8918 -77046.8918 0.0000 -4182.2046 -4169.9460 329585.6008 -4182.2046 -4169.9460 PRESSURE: 3801 -4424.27 -71.0625 -47.6011 -71.0625 -4394.74 23.8538 -47.6011 23.8538 -3842.78 GPRESSURE: 3801 -4379.39 -71.3066 -52.1619 -71.0654 -4347.94 27.2981 -47.9249 28.0302 -3793.89 ENERGY: 3801 2628.1381 3613.7544 5539.1021 9.2871 -91332.2977 2495.9032 0.0000 0.0000 0.0000 -77046.1128 0.0000 -77046.1128 -77046.1128 0.0000 -4220.5955 -4173.7391 329585.6008 -4220.5955 -4173.7391 LINE MINIMIZER BRACKET: DX 0.000415854 0.000831707 DU -0.391584 0.779025 DUDX -1545.2 -294.557 2236.5 PRESSURE: 3802 -4387.6 -71.0723 -49.5712 -71.0723 -4361.72 23.5677 -49.5712 23.5677 -3810.84 GPRESSURE: 3802 -4374.11 -70.8167 -54.2572 -70.2581 -4346.9 27.0617 -50.0185 27.7834 -3790.26 ENERGY: 3802 2616.3224 3610.8018 5539.1607 9.3697 -91317.2154 2494.6249 0.0000 0.0000 0.0000 -77046.9360 0.0000 -77046.9360 -77046.9360 0.0000 -4186.7176 -4170.4243 329585.6008 -4186.7176 -4170.4243 LINE MINIMIZER BRACKET: DX 9.94892e-05 0.000732218 DU -0.044148 0.823174 DUDX -294.557 5.9513 2236.5 PRESSURE: 3803 -4387.1 -71.0674 -49.6039 -71.0674 -4361.28 23.5672 -49.6039 23.5672 -3810.41 GPRESSURE: 3803 -4374.03 -70.8054 -54.2924 -70.2429 -4346.89 27.0613 -50.0531 27.7835 -3790.22 ENERGY: 3803 2616.1695 3610.7642 5539.1617 9.3711 -91317.0085 2494.6086 0.0000 0.0000 0.0000 -77046.9334 0.0000 -77046.9334 -77046.9334 0.0000 -4186.2656 -4170.3768 329585.6008 -4186.2656 -4170.3768 LINE MINIMIZER BRACKET: DX 9.94892e-06 0.000732218 DU -0.00258639 0.823174 DUDX -24.0661 5.9513 2236.5 PRESSURE: 3804 -4387.55 -71.072 -49.5733 -71.072 -4361.68 23.5675 -49.5733 23.5675 -3810.79 GPRESSURE: 3804 -4374.1 -70.8157 -54.2595 -70.2567 -4346.9 27.0614 -50.0209 27.7831 -3790.26 ENERGY: 3804 2616.3071 3610.7980 5539.1608 9.3699 -91317.1941 2494.6232 0.0000 0.0000 0.0000 -77046.9350 0.0000 -77046.9350 -77046.9350 0.0000 -4186.6717 -4170.4189 329585.6008 -4186.6717 -4170.4189 LINE MINIMIZER BRACKET: DX 9.94892e-07 0.000732218 DU -0.000923093 0.823174 DUDX 2.94662 5.9513 2236.5 PRESSURE: 3805 -4387.6 -71.0723 -49.5712 -71.0723 -4361.72 23.5677 -49.5712 23.5677 -3810.84 GPRESSURE: 3805 -4374.11 -70.8167 -54.2572 -70.2581 -4346.9 27.0617 -50.0186 27.7834 -3790.26 ENERGY: 3805 2616.3224 3610.8018 5539.1607 9.3697 -91317.2154 2494.6249 0.0000 0.0000 0.0000 -77046.9360 0.0000 -77046.9360 -77046.9360 0.0000 -4186.7176 -4170.4243 329585.6008 -4186.7176 -4170.4243 LINE MINIMIZER REDUCING GRADIENT FROM 2565.51 TO 2.56551 PRESSURE: 3806 -4394.55 -70.4845 -49.2894 -70.4845 -4368.75 24.218 -49.2894 24.218 -3810.44 GPRESSURE: 3806 -4374.79 -70.8957 -53.331 -70.718 -4347.85 26.9913 -49.2891 27.6534 -3787.22 ENERGY: 3806 2618.1083 3611.1435 5539.1343 9.3018 -91320.5142 2495.0243 0.0000 0.0000 0.0000 -77047.8021 0.0000 -77047.8021 -77047.8021 0.0000 -4191.2436 -4169.9558 329585.6008 -4191.2436 -4169.9558 PRESSURE: 3807 -4401.9 -69.8508 -49.0122 -69.8508 -4376.26 24.9485 -49.0122 24.9485 -3810.45 GPRESSURE: 3807 -4375.44 -70.9499 -52.4163 -71.1422 -4348.82 26.9953 -48.576 27.5952 -3784.17 ENERGY: 3807 2620.2544 3611.6061 5539.1161 9.2438 -91323.7877 2495.4671 0.0000 0.0000 0.0000 -77048.1002 0.0000 -77048.1002 -77048.1002 0.0000 -4196.2030 -4169.4769 329585.6008 -4196.2030 -4169.4769 PRESSURE: 3808 -4418.17 -68.7131 -48.5891 -68.7131 -4392.77 26.5511 -48.5891 26.5511 -3812.14 GPRESSURE: 3808 -4376.95 -71.2315 -50.7423 -72.1776 -4350.83 27.1206 -47.3116 27.6028 -3778.46 ENERGY: 3808 2625.6287 3612.8942 5539.1047 9.1571 -91330.4989 2496.4951 0.0000 0.0000 0.0000 -77047.2191 0.0000 -77047.2191 -77047.2191 0.0000 -4207.6927 -4168.7486 329585.6008 -4207.6927 -4168.7486 LINE MINIMIZER BRACKET: DX 0.000430789 0.000861577 DU -0.298068 0.881011 DUDX -1360.16 -148.509 2298.02 PRESSURE: 3809 -4403.43 -69.7481 -48.9671 -69.7481 -4377.85 25.1025 -48.9671 25.1025 -3810.5 GPRESSURE: 3809 -4375.58 -70.9861 -52.2446 -71.2533 -4349.05 27.0034 -48.4444 27.5903 -3783.55 ENERGY: 3809 2620.7268 3611.7131 5539.1135 9.2334 -91324.4507 2495.5611 0.0000 0.0000 0.0000 -77048.1027 0.0000 -77048.1027 -77048.1027 0.0000 -4197.2602 -4169.3934 329585.6008 -4197.2602 -4169.3934 LINE MINIMIZER BRACKET: DX 8.61577e-05 0.00077542 DU -0.00256601 0.883577 DUDX -148.509 94.6456 2298.02 PRESSURE: 3810 -4402.87 -69.793 -48.9775 -69.793 -4377.26 25.0425 -48.9775 25.0425 -3810.49 GPRESSURE: 3810 -4375.55 -70.9767 -52.3026 -71.2175 -4348.98 26.9981 -48.488 27.5903 -3783.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2620.5454 3611.6719 5539.1145 9.2373 -91324.2135 2495.5252 0.0000 0.0000 0.0000 -77048.1193 0.0000 -77048.1193 -77048.1193 0.0000 -4196.8736 -4169.4426 329585.6008 -4196.8736 -4169.4426 LINE MINIMIZER BRACKET: DX 5.33901e-05 3.27677e-05 DU -0.0191487 0.0165827 DUDX -148.509 2.15205 94.6456 LINE MINIMIZER REDUCING GRADIENT FROM 2800.54 TO 2.80054 PRESSURE: 3811 -4387.66 -70.051 -49.8848 -70.051 -4363.36 25.1057 -49.8848 25.1057 -3798.01 GPRESSURE: 3811 -4371.98 -71.6111 -52.3912 -71.9586 -4346.85 26.5256 -48.7834 26.9958 -3782.64 ENERGY: 3811 2615.8099 3610.5393 5539.1050 9.2290 -91319.3772 2495.6997 0.0000 0.0000 0.0000 -77048.9944 0.0000 -77048.9944 -77048.9944 0.0000 -4183.0110 -4167.1549 329585.6008 -4183.0110 -4167.1549 PRESSURE: 3812 -4373.01 -70.3831 -50.8056 -70.3831 -4350.06 25.1216 -50.8056 25.1216 -3786.12 GPRESSURE: 3812 -4368.47 -72.3398 -52.5021 -72.7912 -4344.82 26.0077 -49.1029 26.3527 -3781.6 ENERGY: 3812 2611.4180 3609.5265 5539.1021 9.2253 -91314.6203 2495.9224 0.0000 0.0000 0.0000 -77049.4261 0.0000 -77049.4261 -77049.4261 0.0000 -4169.7309 -4164.9665 329585.6008 -4169.7309 -4164.9665 PRESSURE: 3813 -4345.34 -71.1005 -52.5129 -71.1005 -4325.02 25.2068 -52.5129 25.2068 -3763.67 GPRESSURE: 3813 -4361.65 -73.9167 -52.622 -74.5691 -4340.77 25.0062 -49.6364 25.1088 -3779.51 ENERGY: 3813 2603.6662 3607.8608 5539.1163 9.2317 -91305.1500 2496.5261 0.0000 0.0000 0.0000 -77048.7489 0.0000 -77048.7489 -77048.7489 0.0000 -4144.6762 -4160.6437 329585.6008 -4144.6762 -4160.6437 LINE MINIMIZER BRACKET: DX 0.000410162 0.000820325 DU -0.431727 0.677273 DUDX -1589.17 -370.093 2097.22 PRESSURE: 3814 -4368.58 -70.4626 -51.0656 -70.4626 -4346.03 25.0905 -51.0656 25.0905 -3782.51 GPRESSURE: 3814 -4367.4 -72.5466 -52.515 -73.0285 -4344.18 25.8106 -49.1789 26.1166 -3781.26 ENERGY: 3814 2610.1282 3609.2373 5539.1025 9.2251 -91313.1380 2496.0016 0.0000 0.0000 0.0000 -77049.4432 0.0000 -77049.4432 -77049.4432 0.0000 -4165.7073 -4164.2776 329585.6008 -4165.7073 -4164.2776 LINE MINIMIZER BRACKET: DX 0.000126953 0.000693372 DU -0.0170682 0.694341 DUDX -370.093 8.89246 2097.22 PRESSURE: 3815 -4369.01 -70.4419 -51.0341 -70.4419 -4346.42 25.0928 -51.0341 25.0928 -3782.86 GPRESSURE: 3815 -4367.5 -72.5128 -52.5089 -72.9919 -4344.23 25.8295 -49.1654 26.1389 -3781.28 ENERGY: 3815 2610.2557 3609.2657 5539.1024 9.2251 -91313.2793 2495.9934 0.0000 0.0000 0.0000 -77049.4369 0.0000 -77049.4369 -77049.4369 0.0000 -4166.0995 -4164.3387 329585.6008 -4166.0995 -4164.3387 LINE MINIMIZER BRACKET: DX 1.26953e-05 0.000693372 DU -0.00628781 0.694341 DUDX -29.0093 8.89246 2097.22 PRESSURE: 3816 -4368.62 -70.4597 -51.0619 -70.4597 -4346.07 25.092 -51.0619 25.092 -3782.54 GPRESSURE: 3816 -4367.41 -72.5423 -52.5141 -73.0242 -4344.18 25.8133 -49.1771 26.1204 -3781.26 ENERGY: 3816 2610.1410 3609.2402 5539.1025 9.2251 -91313.1512 2496.0008 0.0000 0.0000 0.0000 -77049.4417 0.0000 -77049.4417 -77049.4417 0.0000 -4165.7455 -4164.2827 329585.6008 -4165.7455 -4164.2827 LINE MINIMIZER BRACKET: DX 1.26953e-06 0.000693372 DU -0.00151685 0.694341 DUDX 5.1131 8.89246 2097.22 PRESSURE: 3817 -4368.58 -70.4626 -51.0656 -70.4626 -4346.03 25.0905 -51.0656 25.0905 -3782.51 GPRESSURE: 3817 -4367.4 -72.5466 -52.515 -73.0285 -4344.18 25.8106 -49.1789 26.1166 -3781.26 ENERGY: 3817 2610.1282 3609.2373 5539.1025 9.2251 -91313.1380 2496.0016 0.0000 0.0000 0.0000 -77049.4432 0.0000 -77049.4432 -77049.4432 0.0000 -4165.7073 -4164.2776 329585.6008 -4165.7073 -4164.2776 LINE MINIMIZER REDUCING GRADIENT FROM 2585.4 TO 2.5854 PRESSURE: 3818 -4357.57 -70.925 -50.7147 -70.925 -4332.91 24.667 -50.7147 24.667 -3773.61 GPRESSURE: 3818 -4366.4 -72.6927 -51.6057 -72.8731 -4341.08 25.5677 -48.3768 26.0452 -3781.87 ENERGY: 3818 2606.6447 3608.2534 5539.0401 9.2883 -91309.7964 2496.2460 0.0000 0.0000 0.0000 -77050.3239 0.0000 -77050.3239 -77050.3239 0.0000 -4154.6963 -4163.1184 329585.6008 -4154.6963 -4163.1184 PRESSURE: 3819 -4347.07 -71.3908 -50.3806 -71.3908 -4320.24 24.2449 -50.3806 24.2449 -3765.16 GPRESSURE: 3819 -4365.47 -72.8681 -50.7225 -72.7499 -4337.97 25.3223 -47.6002 25.9728 -3782.52 ENERGY: 3819 2603.4809 3607.3850 5538.9864 9.3628 -91306.4685 2496.5352 0.0000 0.0000 0.0000 -77050.7182 0.0000 -77050.7182 -77050.7182 0.0000 -4144.1579 -4161.9856 329585.6008 -4144.1579 -4161.9856 PRESSURE: 3820 -4327.41 -72.4302 -49.7635 -72.4302 -4296.27 23.5171 -49.7635 23.5171 -3749.68 GPRESSURE: 3820 -4363.6 -73.3851 -49.0288 -72.6665 -4331.66 24.9451 -46.1237 25.9425 -3784.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2598.1155 3605.9951 5538.9054 9.5457 -91299.8222 2497.2580 0.0000 0.0000 0.0000 -77050.0025 0.0000 -77050.0025 -77050.0025 0.0000 -4124.4522 -4159.7660 329585.6008 -4124.4522 -4159.7660 LINE MINIMIZER BRACKET: DX 0.000424489 0.000848977 DU -0.394347 0.7157 DUDX -1458.29 -324.338 1969.83 PRESSURE: 3821 -4344.26 -71.5295 -50.2856 -71.5295 -4316.83 24.1466 -50.2856 24.1466 -3762.87 GPRESSURE: 3821 -4365.24 -72.928 -50.4778 -72.729 -4337.13 25.2716 -47.3838 25.9726 -3782.69 ENERGY: 3821 2602.6586 3607.1643 5538.9730 9.3855 -91305.5534 2496.6238 0.0000 0.0000 0.0000 -77050.7481 0.0000 -77050.7481 -77050.7481 0.0000 -4141.3218 -4161.6852 329585.6008 -4141.3218 -4161.6852 LINE MINIMIZER BRACKET: DX 0.00011794 0.000731037 DU -0.0299327 0.745632 DUDX -324.338 -7.86667 1969.83 PRESSURE: 3822 -4342.5 -71.628 -50.2178 -71.628 -4314.71 24.0888 -50.2178 24.0888 -3761.5 GPRESSURE: 3822 -4365.06 -72.9798 -50.3169 -72.7291 -4336.58 25.2453 -47.2405 25.9748 -3782.82 ENERGY: 3822 2602.1614 3607.0319 5538.9651 9.4000 -91304.9764 2496.6806 0.0000 0.0000 0.0000 -77050.7373 0.0000 -77050.7373 -77050.7373 0.0000 -4139.5699 -4161.4886 329585.6008 -4139.5699 -4161.4886 LINE MINIMIZER BRACKET: DX 0.00011794 7.31037e-05 DU -0.0299327 0.0108617 DUDX -324.338 -7.86667 188.617 PRESSURE: 3823 -4344.08 -71.5429 -50.2786 -71.5429 -4316.61 24.1429 -50.2786 24.1429 -3762.73 GPRESSURE: 3823 -4365.21 -72.9365 -50.4614 -72.7328 -4337.07 25.2708 -47.3693 25.9748 -3782.7 ENERGY: 3823 2602.6085 3607.1509 5538.9722 9.3869 -91305.4915 2496.6294 0.0000 0.0000 0.0000 -77050.7435 0.0000 -77050.7435 -77050.7435 0.0000 -4141.1410 -4161.6605 329585.6008 -4141.1410 -4161.6605 LINE MINIMIZER BRACKET: DX 0.00011794 7.31037e-06 DU -0.0299327 0.00463525 DUDX -324.338 -7.86667 11.7872 PRESSURE: 3824 -4344.25 -71.5317 -50.2851 -71.5317 -4316.81 24.1469 -50.2851 24.1469 -3762.86 GPRESSURE: 3824 -4365.24 -72.9297 -50.4763 -72.7304 -4337.13 25.2721 -47.3823 25.9732 -3782.69 ENERGY: 3824 2602.6536 3607.1629 5538.9730 9.3857 -91305.5499 2496.6244 0.0000 0.0000 0.0000 -77050.7503 0.0000 -77050.7503 -77050.7503 0.0000 -4141.3068 -4161.6857 329585.6008 -4141.3068 -4161.6857 LINE MINIMIZER BRACKET: DX 7.31037e-07 6.57933e-06 DU -0.00219097 0.00682622 DUDX -7.86667 -5.90788 11.7872 PRESSURE: 3825 -4344.23 -71.5311 -50.284 -71.5311 -4316.79 24.146 -50.284 24.146 -3762.85 GPRESSURE: 3825 -4365.24 -72.9285 -50.4742 -72.7289 -4337.12 25.2717 -47.3807 25.973 -3782.69 ENERGY: 3825 2602.6491 3607.1617 5538.9729 9.3858 -91305.5445 2496.6249 0.0000 0.0000 0.0000 -77050.7501 0.0000 -77050.7501 -77050.7501 0.0000 -4141.2907 -4161.6838 329585.6008 -4141.2907 -4161.6838 LINE MINIMIZER BRACKET: DX 7.31037e-07 6.57933e-07 DU -0.00219097 0.000267825 DUDX -7.86667 -5.90788 -4.13709 PRESSURE: 3826 -4344.25 -71.5317 -50.2851 -71.5317 -4316.81 24.1469 -50.2851 24.1469 -3762.86 GPRESSURE: 3826 -4365.24 -72.9297 -50.4763 -72.7304 -4337.13 25.2721 -47.3823 25.9733 -3782.69 ENERGY: 3826 2602.6536 3607.1629 5538.9730 9.3857 -91305.5499 2496.6244 0.0000 0.0000 0.0000 -77050.7503 0.0000 -77050.7503 -77050.7503 0.0000 -4141.3068 -4161.6857 329585.6008 -4141.3068 -4161.6857 LINE MINIMIZER REDUCING GRADIENT FROM 2763.73 TO 2.76373 PRESSURE: 3827 -4354.01 -71.7927 -49.5298 -71.7927 -4324.43 24.7254 -49.5298 24.7254 -3766.32 GPRESSURE: 3827 -4367.65 -72.7246 -49.7352 -72.3951 -4337.92 25.9493 -46.7794 27.0773 -3781.36 ENERGY: 3827 2605.4340 3607.7427 5538.9172 9.4635 -91310.3262 2497.1757 0.0000 0.0000 0.0000 -77051.5931 0.0000 -77051.5931 -77051.5931 0.0000 -4148.2540 -4162.3128 329585.6008 -4148.2540 -4162.3128 PRESSURE: 3828 -4364.14 -72.0252 -48.735 -72.0252 -4332.64 25.3844 -48.735 25.3844 -3770.32 GPRESSURE: 3828 -4369.96 -72.5207 -48.9632 -72.0511 -4338.79 26.7039 -46.1451 28.2672 -3780.15 ENERGY: 3828 2608.5974 3608.4635 5538.8711 9.5534 -91315.1014 2497.7676 0.0000 0.0000 0.0000 -77051.8484 0.0000 -77051.8484 -77051.8484 0.0000 -4155.7000 -4162.9687 329585.6008 -4155.7000 -4162.9687 PRESSURE: 3829 -4386.21 -72.5893 -47.257 -72.5893 -4350.68 26.7387 -47.257 26.7387 -3779.63 GPRESSURE: 3829 -4374.99 -72.2655 -47.5633 -71.5495 -4340.6 28.2417 -45.0232 30.686 -3777.77 ENERGY: 3829 2616.0774 3610.3291 5538.8082 9.7691 -91324.7274 2499.0806 0.0000 0.0000 0.0000 -77050.6630 0.0000 -77050.6630 -77050.6630 0.0000 -4172.1743 -4164.4550 329585.6008 -4172.1743 -4164.4550 LINE MINIMIZER BRACKET: DX 0.000409289 0.000818577 DU -0.255302 1.18543 DUDX -1380.09 9.52667 2815.42 PRESSURE: 3830 -4363.09 -71.9979 -48.8248 -71.9979 -4331.77 25.3219 -48.8248 25.3219 -3769.87 GPRESSURE: 3830 -4369.71 -72.5359 -49.0509 -72.079 -4338.67 26.6318 -46.2187 28.1517 -3780.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2608.2638 3608.3851 5538.8753 9.5438 -91314.6019 2497.7065 0.0000 0.0000 0.0000 -77051.8274 0.0000 -77051.8274 -77051.8274 0.0000 -4154.9071 -4162.8764 329585.6008 -4154.9071 -4162.8764 LINE MINIMIZER BRACKET: DX 4.09289e-05 0.000818577 DU -0.0210572 1.18543 DUDX -129.866 9.52667 2815.42 PRESSURE: 3831 -4364.03 -72.0245 -48.7411 -72.0245 -4332.56 25.3755 -48.7411 25.3755 -3770.27 GPRESSURE: 3831 -4369.94 -72.5242 -48.9688 -72.0558 -4338.78 26.694 -46.1495 28.2531 -3780.16 ENERGY: 3831 2608.5638 3608.4556 5538.8715 9.5524 -91315.0524 2497.7615 0.0000 0.0000 0.0000 -77051.8475 0.0000 -77051.8475 -77051.8475 0.0000 -4155.6216 -4162.9605 329585.6008 -4155.6216 -4162.9605 LINE MINIMIZER BRACKET: DX 4.09289e-06 0.000818577 DU -0.000911591 1.18543 DUDX -4.44976 9.52667 2815.42 PRESSURE: 3832 -4364.13 -72.0255 -48.7359 -72.0255 -4332.63 25.3833 -48.7359 25.3833 -3770.31 GPRESSURE: 3832 -4369.96 -72.5213 -48.9641 -72.052 -4338.79 26.7027 -46.1456 28.2656 -3780.15 ENERGY: 3832 2608.5940 3608.4627 5538.8711 9.5533 -91315.0949 2497.7670 0.0000 0.0000 0.0000 -77051.8467 0.0000 -77051.8467 -77051.8467 0.0000 -4155.6903 -4162.9660 329585.6008 -4155.6903 -4162.9660 LINE MINIMIZER BRACKET: DX 4.09289e-07 0.000818577 DU -0.00169856 1.18543 DUDX 8.12756 9.52667 2815.42 PRESSURE: 3833 -4364.14 -72.0252 -48.735 -72.0252 -4332.64 25.3844 -48.735 25.3844 -3770.32 GPRESSURE: 3833 -4369.96 -72.5207 -48.9632 -72.0511 -4338.79 26.7039 -46.1451 28.2672 -3780.15 ENERGY: 3833 2608.5974 3608.4635 5538.8711 9.5534 -91315.1014 2497.7676 0.0000 0.0000 0.0000 -77051.8485 0.0000 -77051.8485 -77051.8485 0.0000 -4155.7000 -4162.9687 329585.6008 -4155.7000 -4162.9687 LINE MINIMIZER REDUCING GRADIENT FROM 2468.12 TO 2.46812 PRESSURE: 3834 -4379.42 -72.4797 -48.7666 -72.4797 -4348.76 26.0497 -48.7666 26.0497 -3783.81 GPRESSURE: 3834 -4370.65 -72.8555 -49.421 -72.4645 -4341.19 27.0918 -46.8036 28.8566 -3779.95 ENERGY: 3834 2613.3024 3609.8808 5538.8766 9.5576 -91322.6571 2498.3971 0.0000 0.0000 0.0000 -77052.6427 0.0000 -77052.6427 -77052.6427 0.0000 -4170.6641 -4163.9274 329585.6008 -4170.6641 -4163.9274 PRESSURE: 3835 -4395.18 -72.9279 -48.7807 -72.9279 -4365.45 26.6804 -48.7807 26.6804 -3797.81 GPRESSURE: 3835 -4371.4 -73.1994 -49.8669 -72.8819 -4343.68 27.4447 -47.4532 29.414 -3779.88 ENERGY: 3835 2618.3262 3611.3975 5538.8867 9.5663 -91330.2728 2499.0552 0.0000 0.0000 0.0000 -77053.0410 0.0000 -77053.0410 -77053.0410 0.0000 -4186.1469 -4164.9841 329585.6008 -4186.1469 -4164.9841 PRESSURE: 3836 -4427.81 -73.7504 -48.7466 -73.7504 -4400.27 27.9571 -48.7466 27.9571 -3827.02 GPRESSURE: 3836 -4372.76 -73.8548 -50.704 -73.684 -4348.69 28.1641 -48.7035 30.5517 -3779.82 ENERGY: 3836 2629.3341 3614.7293 5538.9209 9.5967 -91345.4280 2500.4611 0.0000 0.0000 0.0000 -77052.3859 0.0000 -77052.3859 -77052.3859 0.0000 -4218.3652 -4167.0898 329585.6008 -4218.3652 -4167.0898 LINE MINIMIZER BRACKET: DX 0.000429769 0.000859538 DU -0.398271 0.655137 DUDX -1440.37 -408.415 1672.39 PRESSURE: 3837 -4400.76 -73.0978 -48.7469 -73.0978 -4371.42 26.9075 -48.7469 26.9075 -3802.78 GPRESSURE: 3837 -4371.65 -73.3359 -49.9861 -73.0456 -4344.58 27.5746 -47.6407 29.6162 -3779.85 ENERGY: 3837 2620.1541 3611.9500 5538.8913 9.5703 -91332.9302 2499.2917 0.0000 0.0000 0.0000 -77053.0728 0.0000 -77053.0728 -77053.0728 0.0000 -4191.6545 -4165.3602 329585.6008 -4191.6545 -4165.3602 LINE MINIMIZER BRACKET: DX 0.000149942 0.000709596 DU -0.0317548 0.686892 DUDX -408.415 -47.0224 1672.39 PRESSURE: 3838 -4403.4 -73.1655 -48.7581 -73.1655 -4374.26 27.0146 -48.7581 27.0146 -3805.19 GPRESSURE: 3838 -4371.74 -73.3887 -50.0679 -73.1107 -4345 27.6354 -47.7572 29.7125 -3779.87 ENERGY: 3838 2621.0328 3612.2157 5538.8937 9.5724 -91334.1883 2499.4049 0.0000 0.0000 0.0000 -77053.0688 0.0000 -77053.0688 -77053.0688 0.0000 -4194.2805 -4165.5392 329585.6008 -4194.2805 -4165.5392 LINE MINIMIZER BRACKET: DX 0.000149942 7.09596e-05 DU -0.0317548 0.00392598 DUDX -408.415 -47.0224 124.235 PRESSURE: 3839 -4401.38 -73.1124 -48.7527 -73.1124 -4372.08 26.9313 -48.7527 26.9313 -3803.34 GPRESSURE: 3839 -4371.68 -73.3457 -50.0083 -73.0596 -4344.69 27.5877 -47.6704 29.6379 -3779.86 ENERGY: 3839 2620.3552 3612.0108 5538.8918 9.5708 -91333.2267 2499.3176 0.0000 0.0000 0.0000 -77053.0804 0.0000 -77053.0804 -77053.0804 0.0000 -4192.2654 -4165.4100 329585.6008 -4192.2654 -4165.4100 LINE MINIMIZER BRACKET: DX 1.63005e-05 5.46591e-05 DU -0.00768457 0.0116105 DUDX -47.0224 -7.72951 124.235 PRESSURE: 3840 -4401.58 -73.1219 -48.7505 -73.1219 -4372.3 26.9431 -48.7505 26.9431 -3803.51 GPRESSURE: 3840 -4371.68 -73.3543 -50.0116 -73.0691 -4344.72 27.5958 -47.6763 29.649 -3779.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2620.4227 3612.0312 5538.8920 9.5709 -91333.3209 2499.3263 0.0000 0.0000 0.0000 -77053.0777 0.0000 -77053.0777 -77053.0777 0.0000 -4192.4643 -4165.4204 329585.6008 -4192.4643 -4165.4204 LINE MINIMIZER BRACKET: DX 1.63005e-05 5.46591e-06 DU -0.00768457 0.00276126 DUDX -47.0224 -7.72951 5.41555 PRESSURE: 3841 -4401.4 -73.1132 -48.7475 -73.1132 -4372.1 26.9331 -48.7475 26.9331 -3803.35 GPRESSURE: 3841 -4371.68 -73.3465 -50.0036 -73.0602 -4344.69 27.589 -47.6657 29.6398 -3779.86 ENERGY: 3841 2620.3619 3612.0128 5538.8919 9.5708 -91333.2348 2499.3185 0.0000 0.0000 0.0000 -77053.0789 0.0000 -77053.0789 -77053.0789 0.0000 -4192.2837 -4165.4095 329585.6008 -4192.2837 -4165.4095 LINE MINIMIZER BRACKET: DX 1.63005e-05 5.46591e-07 DU -0.00768457 0.00157968 DUDX -47.0224 -7.72951 -6.41722 PRESSURE: 3842 -4401.38 -73.1124 -48.7527 -73.1124 -4372.08 26.9313 -48.7527 26.9313 -3803.34 GPRESSURE: 3842 -4371.68 -73.3457 -50.0082 -73.0596 -4344.69 27.5877 -47.6704 29.6379 -3779.86 ENERGY: 3842 2620.3552 3612.0108 5538.8918 9.5708 -91333.2267 2499.3176 0.0000 0.0000 0.0000 -77053.0804 0.0000 -77053.0804 -77053.0804 0.0000 -4192.2654 -4165.4100 329585.6008 -4192.2654 -4165.4100 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2977.46 TO 2.97746 PRESSURE: 3843 -4187.84 -70.0795 -54.3131 -70.0795 -4147.51 21.8554 -54.3131 21.8554 -3650.15 GPRESSURE: 3843 -4347.03 -73.0311 -51.8725 -70.0469 -4300.88 26.8892 -48.4632 24.4191 -3783.5 ENERGY: 3843 2572.3369 3599.3317 5539.1559 9.1686 -91252.2192 2495.3431 0.0000 0.0000 0.0000 -77036.8831 0.0000 -77036.8831 -77036.8831 0.0000 -3995.1667 -4143.8029 329585.6008 -3995.1667 -4143.8029 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 16.1973 DUDX -2977.46 -2977.46 10856.2 PRESSURE: 3844 -4354.8 -72.4831 -50.041 -72.4831 -4323.17 25.9305 -50.041 25.9305 -3769.54 GPRESSURE: 3844 -4366.09 -73.2394 -50.4603 -72.3736 -4335.05 27.4681 -47.8683 28.549 -3780.24 ENERGY: 3844 2606.4337 3608.3213 5538.9051 9.4209 -91315.8370 2498.3671 0.0000 0.0000 0.0000 -77054.3891 0.0000 -77054.3891 -77054.3891 0.0000 -4149.1725 -4160.4576 329585.6008 -4149.1725 -4160.4576 LINE MINIMIZER BRACKET: DX 0.00087968 0.00321632 DU -1.30868 17.506 DUDX -2977.46 -6.53126 10856.2 PRESSURE: 3845 -4337.88 -72.2397 -50.506 -72.2397 -4305.36 25.5732 -50.506 25.5732 -3757.31 GPRESSURE: 3845 -4364.1 -73.1948 -50.6264 -72.1173 -4331.52 27.4405 -47.9441 28.1675 -3780.43 ENERGY: 3845 2601.8365 3607.1042 5538.9158 9.3746 -91309.4718 2498.0329 0.0000 0.0000 0.0000 -77054.2078 0.0000 -77054.2078 -77054.2078 0.0000 -4133.5137 -4158.6829 329585.6008 -4133.5137 -4158.6829 LINE MINIMIZER BRACKET: DX 0.00087968 0.000321632 DU -1.30868 0.181359 DUDX -2977.46 -6.53126 1079.73 PRESSURE: 3846 -4353.1 -72.4583 -50.0841 -72.4583 -4321.39 25.8929 -50.0841 25.8929 -3768.32 GPRESSURE: 3846 -4365.88 -73.2342 -50.473 -72.3472 -4334.69 27.4633 -47.8723 28.5087 -3780.25 ENERGY: 3846 2605.9621 3608.1964 5538.9060 9.4160 -91315.1978 2498.3333 0.0000 0.0000 0.0000 -77054.3839 0.0000 -77054.3839 -77054.3839 0.0000 -4147.6008 -4160.2758 329585.6008 -4147.6008 -4160.2758 LINE MINIMIZER BRACKET: DX 0.00087968 3.21632e-05 DU -1.30868 0.00517177 DUDX -2977.46 -6.53126 102.095 PRESSURE: 3847 -4354.63 -72.4808 -50.0456 -72.4808 -4323 25.9268 -50.0456 25.9268 -3769.42 GPRESSURE: 3847 -4366.07 -73.239 -50.4619 -72.3711 -4335.01 27.4677 -47.869 28.545 -3780.24 ENERGY: 3847 2606.3864 3608.3088 5538.9052 9.4204 -91315.7734 2498.3637 0.0000 0.0000 0.0000 -77054.3891 0.0000 -77054.3891 -77054.3891 0.0000 -4149.0157 -4160.4399 329585.6008 -4149.0157 -4160.4399 LINE MINIMIZER BRACKET: DX 0.00087968 3.21632e-06 DU -1.30868 3.56842e-05 DUDX -2977.46 -6.53126 4.33118 PRESSURE: 3848 -4354.77 -72.4827 -50.0419 -72.4827 -4323.14 25.9298 -50.0419 25.9298 -3769.52 GPRESSURE: 3848 -4366.08 -73.2393 -50.4606 -72.3731 -4335.04 27.468 -47.8684 28.5482 -3780.24 ENERGY: 3848 2606.4249 3608.3190 5538.9051 9.4208 -91315.8252 2498.3665 0.0000 0.0000 0.0000 -77054.3891 0.0000 -77054.3891 -77054.3891 0.0000 -4149.1434 -4160.4543 329585.6008 -4149.1434 -4160.4543 LINE MINIMIZER BRACKET: DX 0.00087968 5.95899e-07 DU -1.30868 3.02015e-05 DUDX -2977.46 -6.53126 -4.51865 PRESSURE: 3849 -4354.8 -72.4831 -50.041 -72.4831 -4323.17 25.9305 -50.041 25.9305 -3769.54 GPRESSURE: 3849 -4366.09 -73.2394 -50.4603 -72.3736 -4335.05 27.4681 -47.8683 28.549 -3780.24 ENERGY: 3849 2606.4337 3608.3213 5538.9051 9.4209 -91315.8370 2498.3671 0.0000 0.0000 0.0000 -77054.3891 0.0000 -77054.3891 -77054.3891 0.0000 -4149.1725 -4160.4576 329585.6008 -4149.1725 -4160.4576 LINE MINIMIZER REDUCING GRADIENT FROM 2376.55 TO 2.37655 PRESSURE: 3850 -4345.09 -73.367 -51.127 -73.367 -4316.14 26.1187 -51.127 26.1187 -3758.68 GPRESSURE: 3850 -4364.7 -74.7096 -51.6862 -73.765 -4335.41 27.2368 -48.8042 28.0095 -3777.12 TIMING: 3850 CPU: 38.6731, 0.00987598/step Wall: 38.6731, 0.00987598/step, 0.000411499 hours remaining, 3730.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850 2603.9508 3607.5470 5538.9057 9.3330 -91313.2477 2498.0945 0.0000 0.0000 0.0000 -77055.4167 0.0000 -77055.4167 -77055.4167 0.0000 -4139.9702 -4159.0775 329585.6008 -4139.9702 -4159.0775 PRESSURE: 3851 -4335.49 -74.2985 -52.1989 -74.2985 -4309.25 26.3022 -52.1989 26.3022 -3747.94 GPRESSURE: 3851 -4363.33 -76.232 -52.8993 -75.2061 -4335.85 26.9998 -49.728 27.4647 -3774.04 ENERGY: 3851 2601.7956 3606.9411 5538.9161 9.2626 -91310.6718 2497.8509 0.0000 0.0000 0.0000 -77055.9054 0.0000 -77055.9054 -77055.9054 0.0000 -4130.8944 -4157.7409 329585.6008 -4130.8944 -4157.7409 PRESSURE: 3852 -4316.65 -76.2033 -54.2932 -76.2033 -4295.79 26.6651 -54.2932 26.6651 -3726.91 GPRESSURE: 3852 -4360.72 -79.3263 -55.2789 -78.1464 -4336.78 26.5245 -51.5324 26.3688 -3768.08 ENERGY: 3852 2598.4677 3606.2345 5538.9662 9.1739 -91305.5505 2497.4491 0.0000 0.0000 0.0000 -77055.2591 0.0000 -77055.2591 -77055.2591 0.0000 -4113.1144 -4155.1925 329585.6008 -4113.1144 -4155.1925 LINE MINIMIZER BRACKET: DX 0.000555931 0.00111186 DU -0.48863 0.646221 DUDX -1387.29 -399.425 1572.58 PRESSURE: 3853 -4331.6 -74.6914 -52.6396 -74.6914 -4306.44 26.3713 -52.6396 26.3713 -3743.6 GPRESSURE: 3853 -4362.78 -76.8654 -53.3965 -75.8095 -4336 26.8985 -50.1092 27.2367 -3772.8 ENERGY: 3853 2601.0116 3606.7426 5538.9232 9.2390 -91309.6098 2497.7600 0.0000 0.0000 0.0000 -77055.9335 0.0000 -77055.9335 -77055.9335 0.0000 -4127.2148 -4157.1904 329585.6008 -4127.2148 -4157.1904 LINE MINIMIZER BRACKET: DX 0.000226439 0.000885424 DU -0.0281084 0.67433 DUDX -399.425 2.58216 1572.58 PRESSURE: 3854 -4331.99 -74.6513 -52.5925 -74.6513 -4306.73 26.3661 -52.5925 26.3661 -3744.04 GPRESSURE: 3854 -4362.83 -76.8012 -53.3439 -75.7482 -4335.99 26.9106 -50.0682 27.261 -3772.93 ENERGY: 3854 2601.0875 3606.7612 5538.9224 9.2412 -91309.7199 2497.7689 0.0000 0.0000 0.0000 -77055.9387 0.0000 -77055.9387 -77055.9387 0.0000 -4127.5865 -4157.2498 329585.6008 -4127.5865 -4157.2498 LINE MINIMIZER BRACKET: DX 0.000203795 2.26439e-05 DU -0.0333302 0.00522189 DUDX -399.425 -37.6031 2.58216 PRESSURE: 3855 -4331.95 -74.6552 -52.5972 -74.6552 -4306.7 26.3668 -52.5972 26.3668 -3744 GPRESSURE: 3855 -4362.82 -76.8073 -53.349 -75.7543 -4335.99 26.9096 -50.0723 27.2587 -3772.92 ENERGY: 3855 2601.0799 3606.7593 5538.9225 9.2410 -91309.7088 2497.7680 0.0000 0.0000 0.0000 -77055.9382 0.0000 -77055.9382 -77055.9382 0.0000 -4127.5493 -4157.2439 329585.6008 -4127.5493 -4157.2439 LINE MINIMIZER BRACKET: DX 0.000203795 2.26439e-06 DU -0.0333302 0.000537679 DUDX -399.425 -37.6031 -33.5837 PRESSURE: 3856 -4331.99 -74.6513 -52.5925 -74.6513 -4306.73 26.3661 -52.5925 26.3661 -3744.04 GPRESSURE: 3856 -4362.83 -76.8012 -53.3439 -75.7482 -4335.99 26.9106 -50.0682 27.261 -3772.93 ENERGY: 3856 2601.0875 3606.7612 5538.9224 9.2412 -91309.7199 2497.7689 0.0000 0.0000 0.0000 -77055.9387 0.0000 -77055.9387 -77055.9387 0.0000 -4127.5865 -4157.2498 329585.6008 -4127.5865 -4157.2498 LINE MINIMIZER REDUCING GRADIENT FROM 3182.99 TO 3.18299 PRESSURE: 3857 -4349.14 -74.1918 -50.5106 -74.1918 -4322.96 26.0122 -50.5106 26.0122 -3762.86 GPRESSURE: 3857 -4365.65 -76.7331 -52.4774 -75.4075 -4337.82 26.2855 -48.8912 26.7894 -3777.01 ENERGY: 3857 2605.7295 3608.1871 5538.8833 9.2387 -91317.0169 2497.9536 0.0000 0.0000 0.0000 -77057.0247 0.0000 -77057.0247 -77057.0247 0.0000 -4144.9878 -4160.1607 329585.6008 -4144.9878 -4160.1607 PRESSURE: 3858 -4366.39 -73.7596 -48.4485 -73.7596 -4339.3 25.6806 -48.4485 25.6806 -3781.8 GPRESSURE: 3858 -4368.45 -76.6947 -51.636 -75.0983 -4339.65 25.6856 -47.7393 26.3457 -3781.09 ENERGY: 3858 2610.6912 3609.7344 5538.8491 9.2403 -91324.3071 2498.1776 0.0000 0.0000 0.0000 -77057.6146 0.0000 -77057.6146 -77057.6146 0.0000 -4162.4936 -4163.0618 329585.6008 -4162.4936 -4163.0618 PRESSURE: 3859 -4401.3 -72.8931 -44.3729 -72.8931 -4372.28 25.0106 -44.3729 25.0106 -3820.08 GPRESSURE: 3859 -4374.13 -76.6274 -50.0054 -74.4856 -4343.29 24.4961 -45.4925 25.4564 -3789.32 ENERGY: 3859 2621.5737 3613.1933 5538.7954 9.2554 -91338.9230 2498.7402 0.0000 0.0000 0.0000 -77057.3651 0.0000 -77057.3651 -77057.3651 0.0000 -4197.8875 -4168.9119 329585.6008 -4197.8875 -4168.9119 LINE MINIMIZER BRACKET: DX 0.000415834 0.000831668 DU -0.589892 0.249509 DUDX -2014 -846.771 1483.07 PRESSURE: 3860 -4379.18 -73.4333 -46.9398 -73.4333 -4351.43 25.4446 -46.9398 25.4446 -3795.86 GPRESSURE: 3860 -4370.51 -76.6631 -51.0283 -74.8638 -4341 25.2563 -46.9047 26.028 -3784.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2614.5600 3610.9548 5538.8270 9.2440 -91329.6894 2498.3678 0.0000 0.0000 0.0000 -77057.7359 0.0000 -77057.7359 -77057.7359 0.0000 -4175.4915 -4165.2051 329585.6008 -4175.4915 -4165.2051 LINE MINIMIZER BRACKET: DX 0.000307047 0.000524621 DU -0.121323 0.370832 DUDX -846.771 14.0782 1483.07 PRESSURE: 3861 -4377.9 -73.4675 -47.0905 -73.4675 -4350.22 25.4637 -47.0905 25.4637 -3794.45 GPRESSURE: 3861 -4370.3 -76.6677 -51.0887 -74.8887 -4340.87 25.2946 -46.9884 26.0546 -3783.81 ENERGY: 3861 2614.1652 3610.8298 5538.8291 9.2435 -91329.1503 2498.3478 0.0000 0.0000 0.0000 -77057.7349 0.0000 -77057.7349 -77057.7349 0.0000 -4174.1878 -4164.9897 329585.6008 -4174.1878 -4164.9897 LINE MINIMIZER BRACKET: DX 3.07047e-05 0.000524621 DU -0.00105055 0.370832 DUDX -71.961 14.0782 1483.07 PRESSURE: 3862 -4378.99 -73.4391 -46.9624 -73.4391 -4351.25 25.4479 -46.9624 25.4479 -3795.66 GPRESSURE: 3862 -4370.47 -76.6644 -51.0378 -74.8683 -4340.98 25.2624 -46.9176 26.0324 -3784.07 ENERGY: 3862 2614.5023 3610.9366 5538.8273 9.2439 -91329.6106 2498.3648 0.0000 0.0000 0.0000 -77057.7357 0.0000 -77057.7357 -77057.7357 0.0000 -4175.3012 -4165.1734 329585.6008 -4175.3012 -4165.1734 LINE MINIMIZER BRACKET: DX 4.47548e-06 0.000524621 DU -0.000206545 0.370832 DUDX 1.53548 14.0782 1483.07 PRESSURE: 3863 -4379.18 -73.4333 -46.9398 -73.4333 -4351.43 25.4446 -46.9398 25.4446 -3795.86 GPRESSURE: 3863 -4370.51 -76.6631 -51.0283 -74.8638 -4341 25.2563 -46.9047 26.028 -3784.11 ENERGY: 3863 2614.5600 3610.9548 5538.8270 9.2440 -91329.6894 2498.3678 0.0000 0.0000 0.0000 -77057.7359 0.0000 -77057.7359 -77057.7359 0.0000 -4175.4915 -4165.2051 329585.6008 -4175.4915 -4165.2051 LINE MINIMIZER REDUCING GRADIENT FROM 3595.02 TO 3.59502 PRESSURE: 3864 -4388.65 -72.9827 -46.8313 -72.9827 -4360.6 24.7611 -46.8313 24.7611 -3805.84 GPRESSURE: 3864 -4371.08 -75.7976 -51.8123 -73.7619 -4341.21 25.4655 -47.5143 26.3637 -3784.03 ENERGY: 3864 2617.5909 3611.7886 5538.7960 9.2711 -91334.7588 2498.4100 0.0000 0.0000 0.0000 -77058.9023 0.0000 -77058.9023 -77058.9023 0.0000 -4185.0324 -4165.4441 329585.6008 -4185.0324 -4165.4441 PRESSURE: 3865 -4398.25 -72.5966 -46.7266 -72.5966 -4369.92 24.129 -46.7266 24.129 -3815.98 GPRESSURE: 3865 -4371.66 -75.0021 -52.6032 -72.7319 -4341.44 25.7289 -48.1323 26.7538 -3783.97 ENERGY: 3865 2620.8860 3612.7272 5538.7714 9.3054 -91339.8424 2498.4979 0.0000 0.0000 0.0000 -77059.6546 0.0000 -77059.6546 -77059.6546 0.0000 -4194.7155 -4165.6885 329585.6008 -4194.7155 -4165.6885 PRESSURE: 3866 -4417.8 -71.8728 -46.5491 -71.8728 -4388.9 22.9021 -46.5491 22.9021 -3836.54 GPRESSURE: 3866 -4372.77 -73.4695 -54.2106 -70.7363 -4341.82 26.3021 -49.404 27.5774 -3783.74 ENERGY: 3866 2628.2692 3614.9191 5538.7412 9.3954 -91349.9687 2498.8061 0.0000 0.0000 0.0000 -77059.8377 0.0000 -77059.8377 -77059.8377 0.0000 -4214.4144 -4166.1080 329585.6008 -4214.4144 -4166.1080 PRESSURE: 3867 -4458.51 -70.5762 -46.1477 -70.5762 -4428.56 20.5169 -46.1477 20.5169 -3879.29 GPRESSURE: 3867 -4374.96 -70.5953 -57.3819 -66.9577 -4342.68 27.5488 -51.9073 29.3085 -3783.27 ENERGY: 3867 2646.2086 3620.5619 5538.7573 9.6616 -91370.3005 2499.9265 0.0000 0.0000 0.0000 -77055.1847 0.0000 -77055.1847 -77055.1847 0.0000 -4255.4560 -4166.9699 329585.6008 -4255.4560 -4166.9699 LINE MINIMIZER BRACKET: DX 0.000761859 0.00152372 DU -0.183104 4.65301 DUDX -1372.49 841.015 5247.77 PRESSURE: 3868 -4410.12 -72.1474 -46.6111 -72.1474 -4381.5 23.3798 -46.6111 23.3798 -3828.49 GPRESSURE: 3868 -4372.31 -74.0567 -53.5786 -71.5031 -4341.71 26.0777 -48.9012 27.2571 -3783.84 ENERGY: 3868 2625.2725 3614.0169 5538.7499 9.3570 -91346.0373 2498.6656 0.0000 0.0000 0.0000 -77059.9754 0.0000 -77059.9754 -77059.9754 0.0000 -4206.7009 -4165.9559 329585.6008 -4206.7009 -4165.9559 LINE MINIMIZER BRACKET: DX 0.000465594 0.000296265 DU -0.320854 0.137751 DUDX -1372.49 -18.7738 841.015 PRESSURE: 3869 -4410.89 -72.1133 -46.6061 -72.1133 -4382.23 23.3291 -46.6061 23.3291 -3829.29 GPRESSURE: 3869 -4372.37 -73.9909 -53.6436 -71.4195 -4341.72 26.0976 -48.9526 27.2864 -3783.83 ENERGY: 3869 2625.5649 3614.1042 5538.7489 9.3606 -91346.4323 2498.6785 0.0000 0.0000 0.0000 -77059.9751 0.0000 -77059.9751 -77059.9751 0.0000 -4207.4710 -4165.9737 329585.6008 -4207.4710 -4165.9737 LINE MINIMIZER BRACKET: DX 0.000465594 2.96265e-05 DU -0.320854 0.000274648 DUDX -1372.49 -18.7738 67.2583 PRESSURE: 3870 -4410.37 -72.1376 -46.6091 -72.1376 -4381.74 23.3647 -46.6091 23.3647 -3828.76 GPRESSURE: 3870 -4372.33 -74.036 -53.6 -71.4765 -4341.72 26.0864 -48.9184 27.269 -3783.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2625.3702 3614.0460 5538.7496 9.3582 -91346.1680 2498.6699 0.0000 0.0000 0.0000 -77059.9741 0.0000 -77059.9741 -77059.9741 0.0000 -4206.9568 -4165.9601 329585.6008 -4206.9568 -4165.9601 LINE MINIMIZER BRACKET: DX 0.000465594 9.91656e-06 DU -0.320854 0.00129921 DUDX -1372.49 -18.7738 10.023 PRESSURE: 3871 -4410.14 -72.1465 -46.6109 -72.1465 -4381.52 23.3781 -46.6109 23.3781 -3828.52 GPRESSURE: 3871 -4372.31 -74.0547 -53.5806 -71.5005 -4341.71 26.0785 -48.9028 27.2582 -3783.84 ENERGY: 3871 2625.2822 3614.0198 5538.7499 9.3571 -91346.0505 2498.6661 0.0000 0.0000 0.0000 -77059.9755 0.0000 -77059.9755 -77059.9755 0.0000 -4206.7267 -4165.9564 329585.6008 -4206.7267 -4165.9564 LINE MINIMIZER BRACKET: DX 9.91656e-07 8.9249e-06 DU -3.47413e-05 0.00133395 DUDX -18.7738 -15.894 10.023 PRESSURE: 3872 -4410.16 -72.1456 -46.6106 -72.1456 -4381.54 23.3767 -46.6106 23.3767 -3828.54 GPRESSURE: 3872 -4372.32 -74.0529 -53.5825 -71.4982 -4341.71 26.0792 -48.9043 27.2592 -3783.84 ENERGY: 3872 2625.2910 3614.0224 5538.7499 9.3572 -91346.0624 2498.6664 0.0000 0.0000 0.0000 -77059.9755 0.0000 -77059.9755 -77059.9755 0.0000 -4206.7498 -4165.9570 329585.6008 -4206.7498 -4165.9570 LINE MINIMIZER BRACKET: DX 8.9249e-07 8.03241e-06 DU -3.58368e-05 0.00136979 DUDX -15.894 -13.3026 10.023 PRESSURE: 3873 -4410.18 -72.1448 -46.6104 -72.1448 -4381.56 23.3754 -46.6104 23.3754 -3828.56 GPRESSURE: 3873 -4372.32 -74.0513 -53.5842 -71.4961 -4341.71 26.0797 -48.9056 27.26 -3783.84 ENERGY: 3873 2625.2989 3614.0248 5538.7498 9.3573 -91346.0731 2498.6668 0.0000 0.0000 0.0000 -77059.9754 0.0000 -77059.9754 -77059.9754 0.0000 -4206.7707 -4165.9574 329585.6008 -4206.7707 -4165.9574 LINE MINIMIZER BRACKET: DX 8.9249e-07 8.03241e-07 DU -3.58368e-05 4.75459e-05 DUDX -15.894 -13.3026 -10.9699 PRESSURE: 3874 -4410.16 -72.1456 -46.6106 -72.1456 -4381.54 23.3767 -46.6106 23.3767 -3828.54 GPRESSURE: 3874 -4372.32 -74.0529 -53.5825 -71.4982 -4341.71 26.0792 -48.9043 27.2592 -3783.84 ENERGY: 3874 2625.2910 3614.0224 5538.7499 9.3572 -91346.0624 2498.6664 0.0000 0.0000 0.0000 -77059.9755 0.0000 -77059.9755 -77059.9755 0.0000 -4206.7498 -4165.9570 329585.6008 -4206.7498 -4165.9570 LINE MINIMIZER REDUCING GRADIENT FROM 3676.85 TO 3.67685 PRESSURE: 3875 -4375.36 -73.7336 -48.4895 -73.7336 -4349.44 20.3998 -48.4895 20.3998 -3791.03 GPRESSURE: 3875 -4370.4 -74.3289 -53.8922 -71.6036 -4341.85 24.3766 -49.0988 25.3633 -3777.42 ENERGY: 3875 2614.5242 3610.8561 5538.6935 9.4813 -91333.5805 2498.3381 0.0000 0.0000 0.0000 -77061.6873 0.0000 -77061.6873 -77061.6873 0.0000 -4171.9404 -4163.2212 329585.6008 -4171.9404 -4163.2212 PRESSURE: 3876 -4341.15 -75.3703 -50.369 -75.3703 -4317.96 17.4439 -50.369 17.4439 -3754.14 GPRESSURE: 3876 -4368.54 -74.6723 -54.2073 -71.7809 -4342.08 22.7073 -49.3055 23.4927 -3771.07 ENERGY: 3876 2605.0415 3608.0271 5538.6573 9.6403 -91321.1664 2498.1718 0.0000 0.0000 0.0000 -77061.6285 0.0000 -77061.6285 -77061.6285 0.0000 -4137.7501 -4160.5613 329585.6008 -4137.7501 -4160.5613 LINE MINIMIZER BRACKET: DX 0.000722729 0.000722729 DU -1.71184 0.0588277 DUDX -3676.85 -1149.95 1366.92 PRESSURE: 3877 -4359.29 -74.4952 -49.3577 -74.4952 -4334.65 19.0074 -49.3577 19.0074 -3773.75 GPRESSURE: 3877 -4369.51 -74.4838 -54.0301 -71.6816 -4341.93 23.5815 -49.1854 24.4778 -3774.46 ENERGY: 3877 2609.9365 3609.4931 5538.6741 9.5512 -91327.7726 2498.2407 0.0000 0.0000 0.0000 -77061.8770 0.0000 -77061.8770 -77061.8770 0.0000 -4155.8947 -4161.9651 329585.6008 -4155.8947 -4161.9651 LINE MINIMIZER BRACKET: DX 0.000337477 0.000385252 DU -0.189684 0.248512 DUDX -1149.95 26.4279 1366.92 PRESSURE: 3878 -4360.89 -74.4239 -49.2673 -74.4239 -4336.12 19.145 -49.2673 19.145 -3775.46 GPRESSURE: 3878 -4369.6 -74.4734 -54.0129 -71.6791 -4341.91 23.6595 -49.1732 24.5647 -3774.75 ENERGY: 3878 2610.3827 3609.6261 5538.6758 9.5439 -91328.3488 2498.2488 0.0000 0.0000 0.0000 -77061.8715 0.0000 -77061.8715 -77061.8715 0.0000 -4157.4886 -4162.0859 329585.6008 -4157.4886 -4162.0859 LINE MINIMIZER BRACKET: DX 3.37477e-05 0.000385252 DU -0.00556046 0.248512 DUDX -91.0904 26.4279 1366.92 PRESSURE: 3879 -4359.45 -74.4881 -49.3467 -74.4881 -4334.79 19.0209 -49.3467 19.0209 -3773.92 GPRESSURE: 3879 -4369.51 -74.4827 -54.0262 -71.6815 -4341.92 23.589 -49.1823 24.4862 -3774.49 ENERGY: 3879 2609.9810 3609.5064 5538.6742 9.5505 -91327.8284 2498.2415 0.0000 0.0000 0.0000 -77061.8748 0.0000 -77061.8748 -77061.8748 0.0000 -4156.0518 -4161.9750 329585.6008 -4156.0518 -4161.9750 LINE MINIMIZER BRACKET: DX 3.37477e-06 0.000385252 DU -0.00222088 0.248512 DUDX 14.6758 26.4279 1366.92 PRESSURE: 3880 -4359.29 -74.4952 -49.3577 -74.4952 -4334.65 19.0074 -49.3577 19.0074 -3773.75 GPRESSURE: 3880 -4369.51 -74.4838 -54.0301 -71.6816 -4341.93 23.5815 -49.1854 24.4778 -3774.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2609.9365 3609.4931 5538.6741 9.5512 -91327.7726 2498.2407 0.0000 0.0000 0.0000 -77061.8770 0.0000 -77061.8770 -77061.8770 0.0000 -4155.8947 -4161.9651 329585.6008 -4155.8947 -4161.9651 LINE MINIMIZER REDUCING GRADIENT FROM 3611.05 TO 3.61105 PRESSURE: 3881 -4346.76 -73.8527 -49.5674 -73.8527 -4322.76 19.4734 -49.5674 19.4734 -3763.62 GPRESSURE: 3881 -4368.1 -73.7108 -53.5252 -71.2051 -4341.43 23.2546 -49.1073 24.0783 -3776.44 ENERGY: 3881 2605.7880 3608.2836 5538.6436 9.5895 -91323.5749 2498.3114 0.0000 0.0000 0.0000 -77062.9587 0.0000 -77062.9587 -77062.9587 0.0000 -4144.3808 -4161.9895 329585.6008 -4144.3808 -4161.9895 PRESSURE: 3882 -4334.3 -73.2205 -49.775 -73.2205 -4310.96 19.9291 -49.775 19.9291 -3753.6 GPRESSURE: 3882 -4366.63 -72.9452 -53.0233 -70.7387 -4340.9 22.9129 -49.03 23.6659 -3778.4 ENERGY: 3882 2601.8958 3607.1513 5538.6164 9.6329 -91319.3492 2498.4157 0.0000 0.0000 0.0000 -77063.6370 0.0000 -77063.6370 -77063.6370 0.0000 -4132.9529 -4161.9783 329585.6008 -4132.9529 -4161.9783 PRESSURE: 3883 -4309.8 -72.0707 -50.183 -72.0707 -4287.66 20.8796 -50.183 20.8796 -3734.09 GPRESSURE: 3883 -4363.77 -71.5429 -52.0166 -69.9385 -4339.8 22.2595 -48.8787 22.8739 -3782.5 ENERGY: 3883 2594.8801 3605.1182 5538.5717 9.7351 -91310.9489 2498.7230 0.0000 0.0000 0.0000 -77063.9208 0.0000 -77063.9208 -77063.9208 0.0000 -4110.5145 -4162.0217 329585.6008 -4110.5145 -4162.0217 PRESSURE: 3884 -4262.06 -69.7302 -50.8314 -69.7302 -4242.57 22.9265 -50.8314 22.9265 -3696.49 GPRESSURE: 3884 -4357.89 -68.7216 -49.8585 -68.3441 -4337.7 21.0727 -48.4398 21.404 -3790.67 ENERGY: 3884 2583.9220 3601.9788 5538.5207 10.0018 -91294.1105 2499.7201 0.0000 0.0000 0.0000 -77059.9671 0.0000 -77059.9671 -77059.9671 0.0000 -4067.0371 -4162.0870 329585.6008 -4067.0371 -4162.0870 LINE MINIMIZER BRACKET: DX 0.00068535 0.0013707 DU -0.283748 3.9537 DUDX -1438.86 728.198 5050.78 PRESSURE: 3885 -4317.58 -72.4404 -50.0257 -72.4404 -4295.03 20.558 -50.0257 20.558 -3740.26 GPRESSURE: 3885 -4364.7 -71.9908 -52.3101 -70.1937 -4340.14 22.4499 -48.8981 23.1093 -3781.2 ENERGY: 3885 2597.0052 3605.7328 5538.5845 9.7003 -91313.6346 2498.6110 0.0000 0.0000 0.0000 -77064.0009 0.0000 -77064.0009 -77064.0009 0.0000 -4117.6245 -4162.0159 329585.6008 -4117.6245 -4162.0159 LINE MINIMIZER BRACKET: DX 0.000466885 0.000218466 DU -0.363847 0.080099 DUDX -1438.86 37.902 728.198 PRESSURE: 3886 -4319.24 -72.5304 -50.0023 -72.5304 -4296.63 20.498 -50.0023 20.498 -3741.58 GPRESSURE: 3886 -4364.89 -72.0981 -52.3827 -70.2598 -4340.23 22.4992 -48.9124 23.1674 -3780.92 ENERGY: 3886 2597.4729 3605.8682 5538.5875 9.6931 -91314.2074 2498.5887 0.0000 0.0000 0.0000 -77063.9971 0.0000 -77063.9971 -77063.9971 0.0000 -4119.1489 -4162.0134 329585.6008 -4119.1489 -4162.0134 LINE MINIMIZER BRACKET: DX 4.66885e-05 0.000218466 DU -0.00380815 0.080099 DUDX -109.684 37.902 728.198 PRESSURE: 3887 -4317.85 -72.4575 -50.022 -72.4575 -4295.29 20.5485 -50.022 20.5485 -3740.47 GPRESSURE: 3887 -4364.74 -72.0107 -52.3217 -70.2064 -4340.17 22.4577 -48.9005 23.1186 -3781.16 ENERGY: 3887 2597.0791 3605.7542 5538.5850 9.6991 -91313.7308 2498.6074 0.0000 0.0000 0.0000 -77064.0061 0.0000 -77064.0061 -77064.0061 0.0000 -4117.8724 -4162.0218 329585.6008 -4117.8724 -4162.0218 LINE MINIMIZER BRACKET: DX 3.92823e-05 7.40616e-06 DU -0.00901465 0.00520651 DUDX -109.684 14.4933 37.902 PRESSURE: 3888 -4317.99 -72.4646 -50.0204 -72.4646 -4295.42 20.5431 -50.0204 20.5431 -3740.59 GPRESSURE: 3888 -4364.76 -72.0191 -52.3279 -70.2115 -4340.17 22.4614 -48.9022 23.1231 -3781.13 ENERGY: 3888 2597.1183 3605.7655 5538.5852 9.6985 -91313.7780 2498.6055 0.0000 0.0000 0.0000 -77064.0049 0.0000 -77064.0049 -77064.0049 0.0000 -4117.9994 -4162.0204 329585.6008 -4117.9994 -4162.0204 LINE MINIMIZER BRACKET: DX 3.92823e-06 7.40616e-06 DU -0.00120823 0.00520651 DUDX 2.07905 14.4933 37.902 PRESSURE: 3889 -4317.85 -72.4575 -50.022 -72.4575 -4295.29 20.5485 -50.022 20.5485 -3740.47 GPRESSURE: 3889 -4364.74 -72.0107 -52.3216 -70.2064 -4340.17 22.4577 -48.9005 23.1186 -3781.16 ENERGY: 3889 2597.0791 3605.7542 5538.5850 9.6991 -91313.7308 2498.6074 0.0000 0.0000 0.0000 -77064.0061 0.0000 -77064.0061 -77064.0061 0.0000 -4117.8724 -4162.0218 329585.6008 -4117.8724 -4162.0218 LINE MINIMIZER REDUCING GRADIENT FROM 3739.65 TO 3.73965 PRESSURE: 3890 -4347.12 -71.0462 -49.1553 -71.0462 -4322.39 22.6325 -49.1553 22.6325 -3758.18 GPRESSURE: 3890 -4365.56 -70.9672 -51.4971 -69.8582 -4340.15 22.7451 -49.3111 23.5642 -3775.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2605.9349 3607.5185 5538.6030 9.6154 -91326.4014 2499.0741 0.0000 0.0000 0.0000 -77065.6556 0.0000 -77065.6556 -77065.6556 0.0000 -4142.5624 -4160.4570 329585.6008 -4142.5624 -4160.4570 PRESSURE: 3891 -4376.87 -69.6424 -48.2014 -69.6424 -4349.95 24.747 -48.2014 24.747 -3776.43 GPRESSURE: 3891 -4366.42 -69.9281 -50.5854 -69.5268 -4340.15 23.0609 -49.634 24.0342 -3770.26 ENERGY: 3891 2615.7653 3609.6258 5538.6419 9.5558 -91339.1013 2499.6549 0.0000 0.0000 0.0000 -77065.8576 0.0000 -77065.8576 -77065.8576 0.0000 -4167.7501 -4158.9435 329585.6008 -4167.7501 -4158.9435 PRESSURE: 3892 -4437.72 -67.07 -46.4064 -67.07 -4406.47 28.9699 -46.4064 28.9699 -3814.41 GPRESSURE: 3892 -4368.19 -68.0926 -48.8624 -69.0962 -4340.21 23.6668 -50.3812 24.9505 -3759.6 ENERGY: 3892 2638.3523 3614.8692 5538.7817 9.5087 -91364.5094 2501.1498 0.0000 0.0000 0.0000 -77061.8477 0.0000 -77061.8477 -77061.8477 0.0000 -4219.5348 -4155.9998 329585.6008 -4219.5348 -4155.9998 LINE MINIMIZER BRACKET: DX 0.0006405 0.001281 DU -0.202085 4.00998 DUDX -1450.86 835.162 5401.23 PRESSURE: 3893 -4366 -70.1442 -48.5379 -70.1442 -4339.88 23.9904 -48.5379 23.9904 -3769.74 GPRESSURE: 3893 -4366.09 -70.2965 -50.9082 -69.6393 -4340.13 22.9588 -49.5072 23.8745 -3772.21 ENERGY: 3893 2612.0851 3608.8214 5538.6254 9.5747 -91334.4808 2499.4311 0.0000 0.0000 0.0000 -77065.9432 0.0000 -77065.9432 -77065.9432 0.0000 -4158.5420 -4159.4766 329585.6008 -4158.5420 -4159.4766 LINE MINIMIZER BRACKET: DX 0.000408062 0.000232438 DU -0.287627 0.0855418 DUDX -1450.86 5.82188 835.162 PRESSURE: 3894 -4364.12 -70.2358 -48.6088 -70.2358 -4338.13 23.8569 -48.6088 23.8569 -3768.57 GPRESSURE: 3894 -4366.05 -70.3643 -50.9765 -69.6624 -4340.13 22.9393 -49.4971 23.8456 -3772.55 ENERGY: 3894 2611.4523 3608.6849 5538.6227 9.5783 -91333.6765 2499.3933 0.0000 0.0000 0.0000 -77065.9450 0.0000 -77065.9450 -77065.9450 0.0000 -4156.9399 -4159.5787 329585.6008 -4156.9399 -4159.5787 LINE MINIMIZER BRACKET: DX 0.000367255 4.08062e-05 DU -0.289478 0.00185067 DUDX -1450.86 -139.759 5.82188 PRESSURE: 3895 -4364.83 -70.2023 -48.5854 -70.2023 -4338.8 23.9075 -48.5854 23.9075 -3769.02 GPRESSURE: 3895 -4366.06 -70.3398 -50.954 -69.6545 -4340.14 22.9465 -49.504 23.8567 -3772.43 ENERGY: 3895 2611.6907 3608.7362 5538.6237 9.5769 -91333.9829 2499.4075 0.0000 0.0000 0.0000 -77065.9478 0.0000 -77065.9478 -77065.9478 0.0000 -4157.5477 -4159.5432 329585.6008 -4157.5477 -4159.5432 LINE MINIMIZER BRACKET: DX 1.54043e-05 2.54019e-05 DU -0.00274749 0.00459817 DUDX -139.759 -84.7752 5.82188 PRESSURE: 3896 -4365.02 -70.1946 -48.5734 -70.1946 -4338.97 23.9197 -48.5734 23.9197 -3769.13 GPRESSURE: 3896 -4366.07 -70.3343 -50.9422 -69.6539 -4340.13 22.9475 -49.4996 23.8586 -3772.39 ENERGY: 3896 2611.7535 3608.7498 5538.6240 9.5766 -91334.0603 2499.4112 0.0000 0.0000 0.0000 -77065.9452 0.0000 -77065.9452 -77065.9452 0.0000 -4157.7038 -4159.5300 329585.6008 -4157.7038 -4159.5300 LINE MINIMIZER BRACKET: DX 1.54043e-05 4.05101e-06 DU -0.00274749 0.00263136 DUDX -139.759 -84.7752 -70.37 PRESSURE: 3897 -4364.83 -70.2023 -48.5854 -70.2023 -4338.8 23.9075 -48.5854 23.9075 -3769.02 GPRESSURE: 3897 -4366.06 -70.3398 -50.954 -69.6545 -4340.14 22.9465 -49.504 23.8567 -3772.43 ENERGY: 3897 2611.6907 3608.7362 5538.6237 9.5769 -91333.9829 2499.4075 0.0000 0.0000 0.0000 -77065.9478 0.0000 -77065.9478 -77065.9478 0.0000 -4157.5477 -4159.5432 329585.6008 -4157.5477 -4159.5432 LINE MINIMIZER REDUCING GRADIENT FROM 3191.62 TO 3.19162 PRESSURE: 3898 -4391.52 -72.0622 -48.5076 -72.0622 -4367.44 23.6862 -48.5076 23.6862 -3796.45 GPRESSURE: 3898 -4366.83 -72.4919 -49.015 -71.8047 -4343.36 23.5802 -48.1076 24.8626 -3772.26 ENERGY: 3898 2619.8934 3610.4655 5538.6011 9.4588 -91345.9992 2500.1804 0.0000 0.0000 0.0000 -77067.4000 0.0000 -77067.4000 -77067.4000 0.0000 -4185.1359 -4160.8177 329585.6008 -4185.1359 -4160.8177 PRESSURE: 3899 -4418.62 -73.9421 -48.4558 -73.9421 -4396.47 23.4556 -48.4558 23.4556 -3824.28 GPRESSURE: 3899 -4367.65 -74.6672 -47.1038 -73.9807 -4346.61 24.1976 -46.7444 25.8534 -3772.1 ENERGY: 3899 2629.0203 3612.4786 5538.5925 9.3595 -91358.0097 2501.0301 0.0000 0.0000 0.0000 -77067.5287 0.0000 -77067.5287 -77067.5287 0.0000 -4213.1199 -4162.1212 329585.6008 -4213.1199 -4162.1212 PRESSURE: 3900 -4474.13 -77.8468 -48.3656 -77.8468 -4455.71 22.9692 -48.3656 22.9692 -3881.36 GPRESSURE: 3900 -4369.51 -79.1952 -43.308 -78.5023 -4353.23 25.3652 -44.0649 27.7847 -3772.09 TIMING: 3900 CPU: 39.1603, 0.00974444/step Wall: 39.1603, 0.00974444/step, 0.000270679 hours remaining, 3730.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 2650.0485 3617.3569 5538.6178 9.2182 -91382.1163 2502.9564 0.0000 0.0000 0.0000 -77063.9185 0.0000 -77063.9185 -77063.9185 0.0000 -4270.4003 -4164.9400 329585.6008 -4270.4003 -4164.9400 LINE MINIMIZER BRACKET: DX 0.000665047 0.00133009 DU -0.128666 3.61022 DUDX -1218.52 754.496 4701.41 PRESSURE: 3901 -4407.78 -73.2033 -48.4658 -73.2033 -4384.84 23.5401 -48.4658 23.5401 -3813.12 GPRESSURE: 3901 -4367.31 -73.811 -47.8512 -73.1242 -4345.29 23.9458 -47.2772 25.4528 -3772.13 ENERGY: 3901 2625.2774 3611.6435 5538.5943 9.3967 -91353.2126 2500.6828 0.0000 0.0000 0.0000 -77067.6179 0.0000 -77067.6179 -77067.6179 0.0000 -4201.9147 -4161.5774 329585.6008 -4201.9147 -4161.5774 LINE MINIMIZER BRACKET: DX 0.000400388 0.000264659 DU -0.217896 0.0892303 DUDX -1218.52 -30.7268 754.496 PRESSURE: 3902 -4408.87 -73.2848 -48.4675 -73.2848 -4386 23.5306 -48.4675 23.5306 -3814.24 GPRESSURE: 3902 -4367.35 -73.9039 -47.7799 -73.2177 -4345.42 23.9696 -47.2265 25.4925 -3772.13 ENERGY: 3902 2625.6451 3611.7250 5538.5940 9.3929 -91353.6947 2500.7170 0.0000 0.0000 0.0000 -77067.6207 0.0000 -77067.6207 -77067.6207 0.0000 -4203.0350 -4161.6343 329585.6008 -4203.0350 -4161.6343 LINE MINIMIZER BRACKET: DX 2.64659e-05 0.000238193 DU -0.00279914 0.0920295 DUDX -30.7268 47.787 754.496 PRESSURE: 3903 -4408.7 -73.273 -48.4665 -73.273 -4385.82 23.5321 -48.4665 23.5321 -3814.06 GPRESSURE: 3903 -4367.35 -73.8905 -47.7903 -73.204 -4345.4 23.9658 -47.2337 25.4862 -3772.13 ENERGY: 3903 2625.5878 3611.7123 5538.5940 9.3935 -91353.6192 2500.7117 0.0000 0.0000 0.0000 -77067.6199 0.0000 -77067.6199 -77067.6199 0.0000 -4202.8601 -4161.6250 329585.6008 -4202.8601 -4161.6250 LINE MINIMIZER BRACKET: DX 4.11827e-06 0.000238193 DU -0.000765784 0.0920295 DUDX 35.5678 47.787 754.496 PRESSURE: 3904 -4408.87 -73.2848 -48.4675 -73.2848 -4386 23.5306 -48.4675 23.5306 -3814.24 GPRESSURE: 3904 -4367.35 -73.9039 -47.7798 -73.2177 -4345.42 23.9696 -47.2265 25.4925 -3772.13 ENERGY: 3904 2625.6451 3611.7250 5538.5940 9.3929 -91353.6947 2500.7170 0.0000 0.0000 0.0000 -77067.6207 0.0000 -77067.6207 -77067.6207 0.0000 -4203.0350 -4161.6343 329585.6008 -4203.0350 -4161.6343 LINE MINIMIZER REDUCING GRADIENT FROM 2707.88 TO 2.70788 PRESSURE: 3905 -4382.43 -69.0479 -50.2136 -69.0479 -4362.87 23.2175 -50.2136 23.2175 -3794.06 GPRESSURE: 3905 -4363.92 -69.7544 -47.7489 -69.463 -4345.06 24.583 -47.349 25.818 -3773.08 ENERGY: 3905 2617.7632 3609.6162 5538.4786 9.3205 -91345.1205 2500.9407 0.0000 0.0000 0.0000 -77069.0014 0.0000 -77069.0014 -77069.0014 0.0000 -4179.7850 -4160.6870 329585.6008 -4179.7850 -4160.6870 PRESSURE: 3906 -4356.35 -64.8593 -51.9757 -64.8593 -4339.98 22.9418 -51.9757 22.9418 -3774.16 GPRESSURE: 3906 -4360.55 -65.6545 -47.7396 -65.7566 -4344.65 25.2191 -47.5008 26.1736 -3774.03 ENERGY: 3906 2610.4407 3607.7381 5538.3741 9.2643 -91336.5289 2501.2235 0.0000 0.0000 0.0000 -77069.4882 0.0000 -77069.4882 -77069.4882 0.0000 -4156.8284 -4159.7456 329585.6008 -4156.8284 -4159.7456 PRESSURE: 3907 -4305.19 -56.4961 -55.3739 -56.4961 -4294.98 22.3965 -55.3739 22.3965 -3735.32 GPRESSURE: 3907 -4353.95 -57.4697 -47.6063 -58.363 -4343.76 26.4539 -47.7015 26.8617 -3776.02 ENERGY: 3907 2597.4732 3604.6737 5538.1979 9.2006 -91319.3219 2501.9657 0.0000 0.0000 0.0000 -77067.8107 0.0000 -77067.8107 -77067.8107 0.0000 -4111.8296 -4157.9095 329585.6008 -4111.8296 -4157.9095 LINE MINIMIZER BRACKET: DX 0.000659873 0.00131975 DU -0.486887 1.67752 DUDX -1383.56 -60.0014 2585.68 PRESSURE: 3908 -4351.2 -64.0087 -52.3213 -64.0087 -4335.41 22.8807 -52.3213 22.8807 -3770.19 GPRESSURE: 3908 -4359.91 -64.8218 -47.7303 -65.0033 -4344.55 25.3388 -47.5269 26.2367 -3774.2 ENERGY: 3908 2609.0433 3607.3901 5538.3545 9.2550 -91334.8045 2501.2871 0.0000 0.0000 0.0000 -77069.4744 0.0000 -77069.4744 -77069.4744 0.0000 -4152.2676 -4159.5538 329585.6008 -4152.2676 -4159.5538 LINE MINIMIZER BRACKET: DX 0.000659873 0.000131975 DU -0.486887 0.0138655 DUDX -1383.56 -60.0014 204.654 PRESSURE: 3909 -4355.42 -64.7062 -52.0329 -64.7062 -4339.14 22.9227 -52.0329 22.9227 -3773.42 GPRESSURE: 3909 -4360.44 -65.505 -47.7321 -65.6211 -4344.63 25.2334 -47.5004 26.1768 -3774.04 ENERGY: 3909 2610.1851 3607.6741 5538.3705 9.2626 -91336.2095 2501.2349 0.0000 0.0000 0.0000 -77069.4823 0.0000 -77069.4823 -77069.4823 0.0000 -4155.9915 -4159.7038 329585.6008 -4155.9915 -4159.7038 LINE MINIMIZER BRACKET: DX 0.000659873 2.39867e-05 DU -0.486887 0.00593341 DUDX -1383.56 -60.0014 -11.9244 PRESSURE: 3910 -4356.35 -64.8593 -51.9757 -64.8593 -4339.98 22.9417 -51.9757 22.9417 -3774.16 GPRESSURE: 3910 -4360.55 -65.6545 -47.7396 -65.7566 -4344.65 25.2192 -47.5008 26.1736 -3774.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2610.4407 3607.7381 5538.3741 9.2643 -91336.5289 2501.2235 0.0000 0.0000 0.0000 -77069.4883 0.0000 -77069.4883 -77069.4883 0.0000 -4156.8284 -4159.7456 329585.6008 -4156.8284 -4159.7456 LINE MINIMIZER REDUCING GRADIENT FROM 2887.21 TO 2.88721 PRESSURE: 3911 -4340.58 -67.1984 -51.0277 -67.1984 -4323.89 23.2367 -51.0277 23.2367 -3749.59 GPRESSURE: 3911 -4360.32 -67.678 -48.4609 -68.6613 -4343.95 24.5897 -47.9664 25.7345 -3766.88 ENERGY: 3911 2604.9585 3606.5096 5538.2565 9.2786 -91330.7861 2501.0380 0.0000 0.0000 0.0000 -77070.7449 0.0000 -77070.7449 -77070.7449 0.0000 -4138.0187 -4157.0517 329585.6008 -4138.0187 -4157.0517 PRESSURE: 3912 -4325.12 -69.5474 -50.0556 -69.5474 -4308.2 23.5144 -50.0556 23.5144 -3725.45 GPRESSURE: 3912 -4360.11 -69.7117 -49.167 -71.5718 -4343.34 23.9383 -48.4157 25.278 -3759.85 ENERGY: 3912 2600.1613 3605.4948 5538.1473 9.3055 -91325.0821 2500.9132 0.0000 0.0000 0.0000 -77071.0600 0.0000 -77071.0600 -77071.0600 0.0000 -4119.5894 -4154.4352 329585.6008 -4119.5894 -4154.4352 PRESSURE: 3913 -4295.2 -74.297 -48.1725 -74.297 -4277.84 24.1544 -48.1725 24.1544 -3678.12 GPRESSURE: 3913 -4359.82 -73.8297 -50.6677 -77.446 -4342.21 22.7107 -49.3979 24.4325 -3745.84 ENERGY: 3913 2592.6210 3604.1060 5537.9540 9.3973 -91313.6598 2500.8456 0.0000 0.0000 0.0000 -77068.7360 0.0000 -77068.7360 -77068.7360 0.0000 -4083.7190 -4149.2875 329585.6008 -4083.7190 -4149.2875 LINE MINIMIZER BRACKET: DX 0.00061243 0.00122486 DU -0.315126 2.32404 DUDX -1287.11 312.363 3509.94 PRESSURE: 3914 -4328.01 -69.1111 -50.2398 -69.1111 -4311.13 23.4656 -50.2398 23.4656 -3729.97 GPRESSURE: 3914 -4360.15 -69.3349 -49.0346 -71.0287 -4343.45 24.0664 -48.3311 25.3699 -3761.16 ENERGY: 3914 2601.0149 3605.6701 5538.1673 9.2994 -91326.1526 2500.9321 0.0000 0.0000 0.0000 -77071.0688 0.0000 -77071.0688 -77071.0688 0.0000 -4123.0366 -4154.9197 329585.6008 -4123.0366 -4154.9197 LINE MINIMIZER BRACKET: DX 0.000496759 0.000115671 DU -0.323903 0.00877689 DUDX -1287.11 10.2729 312.363 PRESSURE: 3915 -4329.25 -68.9173 -50.3098 -68.9173 -4312.4 23.4468 -50.3098 23.4468 -3731.93 GPRESSURE: 3915 -4360.16 -69.1664 -48.9679 -70.7888 -4343.5 24.1232 -48.285 25.4113 -3761.74 ENERGY: 3915 2601.3890 3605.7477 5538.1759 9.2970 -91326.6181 2500.9409 0.0000 0.0000 0.0000 -77071.0675 0.0000 -77071.0675 -77071.0675 0.0000 -4124.5274 -4155.1342 329585.6008 -4124.5274 -4155.1342 LINE MINIMIZER BRACKET: DX 4.96759e-05 0.000115671 DU -0.0012778 0.00877689 DUDX -119.467 10.2729 312.363 PRESSURE: 3916 -4328.18 -69.0796 -50.2452 -69.0796 -4311.31 23.4668 -50.2452 23.4668 -3730.24 GPRESSURE: 3916 -4360.15 -69.3073 -49.0208 -70.9908 -4343.45 24.0787 -48.3198 25.3795 -3761.24 ENERGY: 3916 2601.0680 3605.6811 5538.1685 9.2991 -91326.2169 2500.9334 0.0000 0.0000 0.0000 -77071.0669 0.0000 -77071.0669 -77071.0669 0.0000 -4123.2467 -4154.9479 329585.6008 -4123.2467 -4154.9479 LINE MINIMIZER BRACKET: DX 7.08857e-06 0.000115671 DU -0.00194867 0.00877689 DUDX -8.23531 10.2729 312.363 PRESSURE: 3917 -4328.03 -69.1072 -50.2418 -69.1072 -4311.15 23.4669 -50.2418 23.4669 -3730 GPRESSURE: 3917 -4360.15 -69.3314 -49.0347 -71.0243 -4343.45 24.069 -48.3314 25.372 -3761.17 ENERGY: 3917 2601.0202 3605.6712 5538.1674 9.2994 -91326.1604 2500.9323 0.0000 0.0000 0.0000 -77071.0700 0.0000 -77071.0700 -77071.0700 0.0000 -4123.0592 -4154.9242 329585.6008 -4123.0592 -4154.9242 LINE MINIMIZER BRACKET: DX 6.37971e-06 7.08857e-07 DU -0.00310992 0.00116125 DUDX -8.23531 8.42211 10.2729 PRESSURE: 3918 -4328.04 -69.1048 -50.2428 -69.1048 -4311.17 23.4666 -50.2428 23.4666 -3730.02 GPRESSURE: 3918 -4360.15 -69.3293 -49.034 -71.0213 -4343.45 24.0697 -48.3309 25.3725 -3761.18 ENERGY: 3918 2601.0250 3605.6722 5538.1675 9.2994 -91326.1664 2500.9324 0.0000 0.0000 0.0000 -77071.0700 0.0000 -77071.0700 -77071.0700 0.0000 -4123.0783 -4154.9269 329585.6008 -4123.0783 -4154.9269 LINE MINIMIZER BRACKET: DX 5.74174e-06 6.37971e-07 DU -0.00314609 3.61656e-05 DUDX -8.23531 6.75607 8.42211 PRESSURE: 3919 -4328.05 -69.1001 -50.2405 -69.1001 -4311.18 23.4684 -50.2405 23.4684 -3730.04 GPRESSURE: 3919 -4360.15 -69.3248 -49.0301 -71.016 -4343.45 24.0723 -48.3272 25.3749 -3761.18 ENERGY: 3919 2601.0293 3605.6730 5538.1676 9.2993 -91326.1693 2500.9325 0.0000 0.0000 0.0000 -77071.0676 0.0000 -77071.0676 -77071.0676 0.0000 -4123.0927 -4154.9266 329585.6008 -4123.0927 -4154.9266 LINE MINIMIZER BRACKET: DX 5.74174e-07 6.37971e-07 DU -0.00240836 3.61656e-05 DUDX 5.25596 6.75607 8.42211 PRESSURE: 3920 -4328.04 -69.1048 -50.2428 -69.1048 -4311.17 23.4666 -50.2428 23.4666 -3730.02 GPRESSURE: 3920 -4360.15 -69.3293 -49.034 -71.0213 -4343.45 24.0697 -48.3309 25.3725 -3761.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2601.0250 3605.6722 5538.1675 9.2994 -91326.1664 2500.9324 0.0000 0.0000 0.0000 -77071.0700 0.0000 -77071.0700 -77071.0700 0.0000 -4123.0783 -4154.9269 329585.6008 -4123.0783 -4154.9269 LINE MINIMIZER REDUCING GRADIENT FROM 2877.25 TO 2.87725 PRESSURE: 3921 -4344.15 -66.4767 -50.8389 -66.4767 -4328.66 22.8595 -50.8389 22.8595 -3756.73 GPRESSURE: 3921 -4358.61 -66.4331 -51.3554 -68.2858 -4343.16 23.3928 -50.3255 24.8946 -3769.19 ENERGY: 3921 2606.9222 3607.3056 5538.1281 9.3720 -91335.3766 2501.3158 0.0000 0.0000 0.0000 -77072.3329 0.0000 -77072.3329 -77072.3329 0.0000 -4143.1791 -4156.9851 329585.6008 -4143.1791 -4156.9851 PRESSURE: 3922 -4360.53 -63.897 -51.4353 -63.897 -4346.44 22.2721 -51.4353 22.2721 -3783.72 GPRESSURE: 3922 -4357.03 -63.5786 -53.6862 -65.5896 -4342.84 22.7284 -52.324 24.4299 -3777.18 ENERGY: 3922 2613.4406 3609.1481 5538.0989 9.4567 -91344.5437 2501.7589 0.0000 0.0000 0.0000 -77072.6405 0.0000 -77072.6405 -77072.6405 0.0000 -4163.5648 -4159.0161 329585.6008 -4163.5648 -4159.0161 PRESSURE: 3923 -4394.34 -58.7582 -52.5933 -58.7582 -4383.1 21.1217 -52.5933 21.1217 -3838.84 GPRESSURE: 3923 -4354.01 -57.8705 -58.3161 -60.1905 -4342.36 21.3905 -56.3092 23.5 -3793.32 ENERGY: 3923 2628.3431 3613.4603 5538.0711 9.6622 -91362.9498 2502.8242 0.0000 0.0000 0.0000 -77070.5888 0.0000 -77070.5888 -77070.5888 0.0000 -4205.4269 -4163.2309 329585.6008 -4205.4269 -4163.2309 LINE MINIMIZER BRACKET: DX 0.000582713 0.00116543 DU -0.307569 2.05166 DUDX -1319.31 239.455 3359.97 PRESSURE: 3924 -4357.95 -64.3041 -51.3516 -64.3041 -4343.65 22.3625 -51.3516 22.3625 -3779.49 GPRESSURE: 3924 -4357.28 -64.0288 -53.33 -66.016 -4342.9 22.8307 -52.0207 24.5017 -3775.93 ENERGY: 3924 2612.3825 3608.8469 5538.1028 9.4427 -91343.1158 2501.6859 0.0000 0.0000 0.0000 -77072.6551 0.0000 -77072.6551 -77072.6551 0.0000 -4160.3647 -4158.7004 329585.6008 -4160.3647 -4158.7004 LINE MINIMIZER BRACKET: DX 0.000491785 9.09278e-05 DU -0.322244 0.0146755 DUDX -1319.31 -3.8456 239.455 PRESSURE: 3925 -4358.22 -64.2591 -51.3592 -64.2591 -4343.93 22.3564 -51.3592 22.3564 -3779.91 GPRESSURE: 3925 -4357.26 -63.9792 -53.3647 -65.9689 -4342.89 22.8232 -52.0505 24.4971 -3776.05 ENERGY: 3925 2612.4876 3608.8767 5538.1024 9.4441 -91343.2588 2501.6931 0.0000 0.0000 0.0000 -77072.6549 0.0000 -77072.6549 -77072.6549 0.0000 -4160.6845 -4158.7322 329585.6008 -4160.6845 -4158.7322 LINE MINIMIZER BRACKET: DX 0.000491785 9.09278e-06 DU -0.322244 0.000271932 DUDX -1319.31 -3.8456 20.4928 PRESSURE: 3926 -4357.98 -64.2969 -51.355 -64.2969 -4343.68 22.3635 -51.355 22.3635 -3779.53 GPRESSURE: 3926 -4357.28 -64.0212 -53.3361 -66.0086 -4342.9 22.8316 -52.0263 24.5029 -3775.94 ENERGY: 3926 2612.3930 3608.8498 5538.1028 9.4428 -91343.1325 2501.6866 0.0000 0.0000 0.0000 -77072.6574 0.0000 -77072.6574 -77072.6574 0.0000 -4160.3994 -4158.7062 329585.6008 -4160.3994 -4158.7062 LINE MINIMIZER BRACKET: DX 9.09278e-07 8.1835e-06 DU -0.00231903 0.00259096 DUDX -3.8456 -1.40843 20.4928 LINE MINIMIZER REDUCING GRADIENT FROM 2751.49 TO 2.75149 PRESSURE: 3927 -4379.55 -66.5378 -50.3718 -66.5378 -4363.49 22.8078 -50.3718 22.8078 -3797.21 GPRESSURE: 3927 -4363.43 -65.975 -51.5922 -68.1311 -4347.3 23.798 -50.4015 24.9412 -3778.2 ENERGY: 3927 2618.0039 3610.2596 5538.1196 9.4851 -91351.9686 2502.3115 0.0000 0.0000 0.0000 -77073.7889 0.0000 -77073.7889 -77073.7889 0.0000 -4180.0848 -4162.9755 329585.6008 -4180.0848 -4162.9755 PRESSURE: 3928 -4401.55 -68.811 -49.4008 -68.811 -4383.65 23.277 -49.4008 23.277 -3815.22 GPRESSURE: 3928 -4369.7 -67.958 -49.8599 -70.2824 -4351.74 24.7771 -48.7884 25.3914 -3780.5 ENERGY: 3928 2624.2837 3611.8545 5538.1456 9.5377 -91360.8401 2502.9919 0.0000 0.0000 0.0000 -77074.0269 0.0000 -77074.0269 -77074.0269 0.0000 -4200.1414 -4167.3143 329585.6008 -4200.1414 -4167.3143 PRESSURE: 3929 -4446.49 -73.4539 -47.3782 -73.4539 -4425 24.2854 -47.3782 24.2854 -3852.09 GPRESSURE: 3929 -4382.29 -72.0177 -46.3337 -74.6794 -4360.71 26.7723 -45.5051 26.3368 -3785.06 ENERGY: 3929 2638.8509 3615.5993 5538.2250 9.6736 -91378.5420 2504.5195 0.0000 0.0000 0.0000 -77071.6736 0.0000 -77071.6736 -77071.6736 0.0000 -4241.1937 -4176.0226 329585.6008 -4241.1937 -4176.0226 LINE MINIMIZER BRACKET: DX 0.000573781 0.00114756 DU -0.237999 2.35322 DUDX -1140.43 471.041 3696.09 PRESSURE: 3930 -4395.66 -68.2052 -49.6451 -68.2052 -4378.26 23.1472 -49.6451 23.1472 -3810.37 GPRESSURE: 3930 -4368.02 -67.4297 -50.3064 -69.7109 -4350.56 24.5118 -49.2035 25.2677 -3779.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2622.5488 3611.4124 5538.1378 9.5227 -91358.4701 2502.8056 0.0000 0.0000 0.0000 -77074.0429 0.0000 -77074.0429 -77074.0429 0.0000 -4194.7634 -4166.1449 329585.6008 -4194.7634 -4166.1449 LINE MINIMIZER BRACKET: DX 0.000421227 0.000152554 DU -0.254065 0.0160662 DUDX -1140.43 42.5743 471.041 PRESSURE: 3931 -4394.03 -68.0307 -49.7223 -68.0307 -4376.78 23.1251 -49.7223 23.1251 -3809.06 GPRESSURE: 3931 -4367.55 -67.2765 -50.4395 -69.5457 -4350.23 24.4516 -49.3283 25.2469 -3779.7 ENERGY: 3931 2622.0781 3611.2926 5538.1357 9.5187 -91357.8219 2502.7548 0.0000 0.0000 0.0000 -77074.0420 0.0000 -77074.0420 -77074.0420 0.0000 -4193.2899 -4165.8296 329585.6008 -4193.2899 -4165.8296 LINE MINIMIZER BRACKET: DX 4.21227e-05 0.000152554 DU -0.000937429 0.0160662 DUDX -75.7446 42.5743 471.041 PRESSURE: 3932 -4395.12 -68.1519 -49.6692 -68.1519 -4377.77 23.136 -49.6692 23.136 -3809.94 GPRESSURE: 3932 -4367.86 -67.383 -50.349 -69.6606 -4350.44 24.4879 -49.2436 25.2568 -3779.81 ENERGY: 3932 2622.3938 3611.3729 5538.1371 9.5214 -91358.2549 2502.7889 0.0000 0.0000 0.0000 -77074.0408 0.0000 -77074.0408 -77074.0408 0.0000 -4194.2766 -4166.0386 329585.6008 -4194.2766 -4166.0386 LINE MINIMIZER BRACKET: DX 1.38313e-05 0.000152554 DU -0.00207513 0.0160662 DUDX 3.71002 42.5743 471.041 PRESSURE: 3933 -4395.66 -68.2052 -49.6451 -68.2052 -4378.26 23.1472 -49.6451 23.1472 -3810.37 GPRESSURE: 3933 -4368.02 -67.4297 -50.3064 -69.7109 -4350.56 24.5117 -49.2035 25.2677 -3779.86 ENERGY: 3933 2622.5488 3611.4124 5538.1378 9.5227 -91358.4701 2502.8056 0.0000 0.0000 0.0000 -77074.0429 0.0000 -77074.0429 -77074.0429 0.0000 -4194.7634 -4166.1449 329585.6008 -4194.7634 -4166.1449 LINE MINIMIZER REDUCING GRADIENT FROM 2268.53 TO 2.26853 PRESSURE: 3934 -4377.43 -66.7468 -49.7668 -66.7468 -4360.52 24.7145 -49.7668 24.7145 -3793.55 GPRESSURE: 3934 -4365.39 -65.7907 -49.8911 -68.4714 -4348.63 25.0917 -48.7311 25.8579 -3778.93 ENERGY: 3934 2616.8725 3610.0545 5538.1304 9.4802 -91352.1816 2502.5252 0.0000 0.0000 0.0000 -77075.1188 0.0000 -77075.1188 -77075.1188 0.0000 -4177.1663 -4164.3161 329585.6008 -4177.1663 -4164.3161 PRESSURE: 3935 -4359.49 -65.3057 -49.8964 -65.3057 -4343.06 26.2862 -49.8964 26.2862 -3776.92 GPRESSURE: 3935 -4362.82 -64.1678 -49.4895 -67.2508 -4346.74 25.6706 -48.2719 26.4488 -3777.94 ENERGY: 3935 2611.6656 3608.8334 5538.1278 9.4451 -91345.8972 2502.2867 0.0000 0.0000 0.0000 -77075.5386 0.0000 -77075.5386 -77075.5386 0.0000 -4159.8244 -4162.5009 329585.6008 -4159.8244 -4162.5009 PRESSURE: 3936 -4324.2 -62.5463 -50.0719 -62.5463 -4308.69 29.4037 -50.0719 29.4037 -3744.31 GPRESSURE: 3936 -4357.57 -61.0472 -48.6164 -64.9308 -4342.76 26.7956 -47.2868 27.592 -3775.9 ENERGY: 3936 2602.6592 3606.8008 5538.1373 9.3966 -91333.1924 2501.9359 0.0000 0.0000 0.0000 -77074.2625 0.0000 -77074.2625 -77074.2625 0.0000 -4125.7317 -4158.7432 329585.6008 -4125.7317 -4158.7432 LINE MINIMIZER BRACKET: DX 0.000598072 0.00119614 DU -0.419792 1.27607 DUDX -1174.76 -81.117 2105.37 PRESSURE: 3937 -4355.92 -65.0527 -49.9263 -65.0527 -4339.58 26.6035 -49.9263 26.6035 -3773.57 GPRESSURE: 3937 -4362.3 -63.8783 -49.4134 -67.0421 -4346.34 25.7901 -48.1843 26.569 -3777.7 ENERGY: 3937 2610.6805 3608.6055 5538.1279 9.4389 -91344.6178 2502.2440 0.0000 0.0000 0.0000 -77075.5208 0.0000 -77075.5208 -77075.5208 0.0000 -4156.3596 -4162.1124 329585.6008 -4156.3596 -4162.1124 LINE MINIMIZER BRACKET: DX 0.000598072 0.000119614 DU -0.419792 0.0177437 DUDX -1174.76 -81.117 137.589 PRESSURE: 3938 -4358.86 -65.2578 -49.8989 -65.2578 -4342.44 26.3467 -49.8989 26.3467 -3776.32 GPRESSURE: 3938 -4362.73 -64.1134 -49.4738 -67.2109 -4346.66 25.696 -48.2533 26.4747 -3777.89 ENERGY: 3938 2611.4901 3608.7927 5538.1278 9.4440 -91345.6680 2502.2790 0.0000 0.0000 0.0000 -77075.5343 0.0000 -77075.5343 -77075.5343 0.0000 -4159.2076 -4162.4284 329585.6008 -4159.2076 -4162.4284 LINE MINIMIZER BRACKET: DX 0.000598072 2.11428e-05 DU -0.419792 0.00426813 DUDX -1174.76 -81.117 -42.4689 PRESSURE: 3939 -4359.49 -65.3057 -49.8964 -65.3057 -4343.06 26.2862 -49.8964 26.2862 -3776.92 GPRESSURE: 3939 -4362.82 -64.1679 -49.4895 -67.2508 -4346.74 25.6706 -48.2719 26.4488 -3777.94 ENERGY: 3939 2611.6656 3608.8334 5538.1278 9.4451 -91345.8972 2502.2867 0.0000 0.0000 0.0000 -77075.5386 0.0000 -77075.5386 -77075.5386 0.0000 -4159.8244 -4162.5009 329585.6008 -4159.8244 -4162.5009 LINE MINIMIZER REDUCING GRADIENT FROM 2567.14 TO 2.56714 PRESSURE: 3940 -4346.77 -67.0949 -49.4245 -67.0949 -4329.94 27.2032 -49.4245 27.2032 -3765.74 GPRESSURE: 3940 -4362.61 -65.907 -50.5011 -68.8856 -4346.5 25.7923 -48.8131 26.4766 -3779.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2606.6467 3607.6984 5538.1306 9.3726 -91340.5968 2502.2087 0.0000 0.0000 0.0000 -77076.5397 0.0000 -77076.5397 -77076.5397 0.0000 -4147.4841 -4162.7431 329585.6008 -4147.4841 -4162.7431 PRESSURE: 3941 -4334.38 -68.854 -48.9009 -68.854 -4317.07 28.1465 -48.9009 28.1465 -3754.87 GPRESSURE: 3941 -4362.5 -67.6148 -51.4632 -70.4916 -4346.26 25.9324 -49.3034 26.5224 -3780.37 ENERGY: 3941 2602.0991 3606.7218 5538.1429 9.3132 -91335.3305 2502.1727 0.0000 0.0000 0.0000 -77076.8809 0.0000 -77076.8809 -77076.8809 0.0000 -4135.4398 -4163.0445 329585.6008 -4135.4398 -4163.0445 PRESSURE: 3942 -4310.31 -72.3108 -47.8765 -72.3108 -4292.19 29.9793 -47.8765 29.9793 -3733.89 GPRESSURE: 3942 -4362.31 -70.9731 -53.4113 -73.6379 -4345.93 26.1145 -50.3084 26.5265 -3782.93 ENERGY: 3942 2594.4170 3605.2439 5538.1959 9.2340 -91324.8058 2502.2275 0.0000 0.0000 0.0000 -77075.4876 0.0000 -77075.4876 -77075.4876 0.0000 -4112.1279 -4163.7227 329585.6008 -4112.1279 -4163.7227 LINE MINIMIZER BRACKET: DX 0.000546585 0.00109317 DU -0.341136 1.39331 DUDX -1308.86 -50.3277 2468.13 PRESSURE: 3943 -4331.92 -69.2001 -48.7943 -69.2001 -4314.53 28.3424 -48.7943 28.3424 -3752.73 GPRESSURE: 3943 -4362.47 -67.9526 -51.6537 -70.8088 -4346.22 25.9658 -49.3993 26.5362 -3780.63 ENERGY: 3943 2601.2461 3606.5455 5538.1465 9.3029 -91334.2756 2502.1705 0.0000 0.0000 0.0000 -77076.8642 0.0000 -77076.8642 -77076.8642 0.0000 -4133.0598 -4163.1054 329585.6008 -4133.0598 -4163.1054 LINE MINIMIZER BRACKET: DX 0.000546585 0.000109317 DU -0.341136 0.0167009 DUDX -1308.86 -50.3277 201.421 PRESSURE: 3944 -4334.08 -68.8943 -48.8877 -68.8943 -4316.77 28.1719 -48.8877 28.1719 -3754.61 GPRESSURE: 3944 -4362.5 -67.6543 -51.4864 -70.5286 -4346.27 25.9373 -49.3154 26.5254 -3780.41 ENERGY: 3944 2601.9924 3606.6996 5538.1433 9.3119 -91335.2049 2502.1723 0.0000 0.0000 0.0000 -77076.8853 0.0000 -77076.8853 -77076.8853 0.0000 -4135.1503 -4163.0577 329585.6008 -4135.1503 -4163.0577 LINE MINIMIZER BRACKET: DX 1.35441e-05 9.57729e-05 DU -0.00448381 0.0211847 DUDX -50.3277 -19.1424 201.421 PRESSURE: 3945 -4333.87 -68.9267 -48.8772 -68.9267 -4316.55 28.194 -48.8772 28.194 -3754.42 GPRESSURE: 3945 -4362.5 -67.6859 -51.5023 -70.5586 -4346.27 25.9452 -49.3232 26.5322 -3780.43 ENERGY: 3945 2601.9171 3606.6840 5538.1436 9.3110 -91335.1160 2502.1721 0.0000 0.0000 0.0000 -77076.8883 0.0000 -77076.8883 -77076.8883 0.0000 -4134.9457 -4163.0670 329585.6008 -4134.9457 -4163.0670 LINE MINIMIZER BRACKET: DX 9.57729e-06 8.61956e-05 DU -0.00291136 0.024096 DUDX -19.1424 2.91579 201.421 PRESSURE: 3946 -4333.89 -68.9253 -48.8779 -68.9253 -4316.57 28.1922 -48.8779 28.1922 -3754.44 GPRESSURE: 3946 -4362.5 -67.6848 -51.5004 -70.5574 -4346.27 25.9449 -49.322 26.532 -3780.43 ENERGY: 3946 2601.9246 3606.6855 5538.1436 9.3111 -91335.1240 2502.1721 0.0000 0.0000 0.0000 -77076.8871 0.0000 -77076.8871 -77076.8871 0.0000 -4134.9651 -4163.0650 329585.6008 -4134.9651 -4163.0650 LINE MINIMIZER BRACKET: DX 9.57729e-07 8.61956e-05 DU -0.00114569 0.024096 DUDX 0.711735 2.91579 201.421 PRESSURE: 3947 -4333.87 -68.9267 -48.8772 -68.9267 -4316.55 28.194 -48.8772 28.194 -3754.42 GPRESSURE: 3947 -4362.5 -67.686 -51.5023 -70.5586 -4346.27 25.9453 -49.3232 26.5322 -3780.43 ENERGY: 3947 2601.9171 3606.6840 5538.1436 9.3110 -91335.1160 2502.1721 0.0000 0.0000 0.0000 -77076.8883 0.0000 -77076.8883 -77076.8883 0.0000 -4134.9457 -4163.0670 329585.6008 -4134.9457 -4163.0670 LINE MINIMIZER REDUCING GRADIENT FROM 2486.1 TO 2.4861 PRESSURE: 3948 -4347.33 -67.1249 -48.3197 -67.1249 -4330.82 26.611 -48.3197 26.611 -3765.67 GPRESSURE: 3948 -4361.42 -65.1751 -51.7437 -68.417 -4346.55 25.3401 -49.3374 25.4833 -3779.17 ENERGY: 3948 2606.5349 3607.4812 5538.1045 9.2970 -91341.6882 2502.4799 0.0000 0.0000 0.0000 -77077.7907 0.0000 -77077.7907 -77077.7907 0.0000 -4147.9393 -4162.3783 329585.6008 -4147.9393 -4162.3783 PRESSURE: 3949 -4361.16 -65.3058 -47.712 -65.3058 -4345.44 25.0062 -47.712 25.0062 -3777.19 GPRESSURE: 3949 -4360.48 -62.645 -51.9314 -66.2529 -4346.94 24.7037 -49.3035 24.4063 -3777.96 ENERGY: 3949 2611.6331 3608.4411 5538.0749 9.2916 -91348.3311 2502.8281 0.0000 0.0000 0.0000 -77078.0623 0.0000 -77078.0623 -77078.0623 0.0000 -4161.2623 -4161.7932 329585.6008 -4161.2623 -4161.7932 PRESSURE: 3950 -4389.46 -61.7215 -46.5779 -61.7215 -4375.45 21.865 -46.5779 21.865 -3801.11 GPRESSURE: 3950 -4358.6 -57.645 -52.3753 -61.9804 -4347.79 23.4746 -49.3181 22.3058 -3775.73 TIMING: 3950 CPU: 39.6443, 0.00968048/step Wall: 39.6443, 0.00968048/step, 0.000134451 hours remaining, 3730.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950 2623.2713 3610.8494 5538.0441 9.3059 -91361.6380 2503.6473 0.0000 0.0000 0.0000 -77076.5200 0.0000 -77076.5200 -77076.5200 0.0000 -4188.6719 -4160.7051 329585.6008 -4188.6719 -4160.7051 LINE MINIMIZER BRACKET: DX 0.00053002 0.00106004 DU -0.271555 1.5423 DUDX -1175.43 136.208 2762.57 PRESSURE: 3951 -4359.7 -65.4968 -47.7722 -65.4968 -4343.89 25.1857 -47.7722 25.1857 -3775.97 GPRESSURE: 3951 -4360.59 -62.9108 -51.9084 -66.4802 -4346.89 24.7815 -49.3033 24.5306 -3778.09 ENERGY: 3951 2611.0752 3608.3326 5538.0776 9.2918 -91347.6346 2502.7896 0.0000 0.0000 0.0000 -77078.0679 0.0000 -77078.0679 -77078.0679 0.0000 -4159.8531 -4161.8553 329585.6008 -4159.8531 -4161.8553 LINE MINIMIZER BRACKET: DX 0.000474363 5.56568e-05 DU -0.277154 0.00559961 DUDX -1175.43 -1.58224 136.208 LINE MINIMIZER REDUCING GRADIENT FROM 1861.35 TO 1.86135 PRESSURE: 3952 -4376.81 -66.9011 -48.0239 -66.9011 -4361.4 23.9182 -48.0239 23.9182 -3794.48 GPRESSURE: 3952 -4362.72 -64.0313 -50.8033 -67.9311 -4349.19 24.588 -48.5381 24.3278 -3782.02 ENERGY: 3952 2616.0289 3609.6719 5538.0015 9.3442 -91355.0059 2503.0529 0.0000 0.0000 0.0000 -77078.9065 0.0000 -77078.9065 -77078.9065 0.0000 -4177.5614 -4164.6446 329585.6008 -4177.5614 -4164.6446 PRESSURE: 3953 -4394.06 -68.3012 -48.281 -68.3012 -4379.12 22.6364 -48.281 22.6364 -3813.16 GPRESSURE: 3953 -4364.84 -65.146 -49.7022 -69.3755 -4351.54 24.3725 -47.7814 24.1092 -3785.98 ENERGY: 3953 2621.3810 3611.1268 5537.9315 9.4031 -91362.3732 2503.3446 0.0000 0.0000 0.0000 -77079.1862 0.0000 -77079.1862 -77079.1862 0.0000 -4195.4467 -4167.4532 329585.6008 -4195.4467 -4167.4532 PRESSURE: 3954 -4429.07 -71.1929 -48.8079 -71.1929 -4414.99 20.2234 -48.8079 20.2234 -3851.02 GPRESSURE: 3954 -4369.12 -67.4637 -47.52 -72.3382 -4356.17 24.0821 -46.2811 23.8062 -3793.91 ENERGY: 3954 2633.2812 3614.3836 5537.8099 9.5400 -91377.0491 2504.0142 0.0000 0.0000 0.0000 -77078.0201 0.0000 -77078.0201 -77078.0201 0.0000 -4231.6924 -4173.0680 329585.6008 -4231.6924 -4173.0680 LINE MINIMIZER BRACKET: DX 0.000587455 0.00117491 DU -0.279759 1.16609 DUDX -923.881 14.5348 1894.25 PRESSURE: 3955 -4392.33 -68.1588 -48.2539 -68.1588 -4377.34 22.7648 -48.2539 22.7648 -3811.3 GPRESSURE: 3955 -4364.63 -65.0317 -49.8106 -69.2292 -4351.31 24.3947 -47.8553 24.1318 -3785.59 ENERGY: 3955 2620.8278 3610.9761 5537.9382 9.3969 -91361.6412 2503.3141 0.0000 0.0000 0.0000 -77079.1880 0.0000 -77079.1880 -77079.1880 0.0000 -4193.6556 -4167.1764 329585.6008 -4193.6556 -4167.1764 LINE MINIMIZER BRACKET: DX 0.00052871 5.87455e-05 DU -0.281521 0.00176279 DUDX -923.881 -79.3456 14.5348 PRESSURE: 3956 -4392.96 -68.2159 -48.2682 -68.2159 -4377.99 22.7186 -48.2682 22.7186 -3811.97 GPRESSURE: 3956 -4364.71 -65.0789 -49.7758 -69.288 -4351.4 24.3868 -47.8329 24.1238 -3785.72 ENERGY: 3956 2621.0280 3611.0306 5537.9358 9.3992 -91361.9064 2503.3252 0.0000 0.0000 0.0000 -77079.1876 0.0000 -77079.1876 -77079.1876 0.0000 -4194.3049 -4167.2764 329585.6008 -4194.3049 -4167.2764 LINE MINIMIZER BRACKET: DX 0.00052871 2.13127e-05 DU -0.281521 0.000325106 DUDX -923.881 -79.3456 -45.2817 PRESSURE: 3957 -4392.33 -68.1588 -48.2539 -68.1588 -4377.34 22.7648 -48.2539 22.7648 -3811.3 GPRESSURE: 3957 -4364.63 -65.0317 -49.8106 -69.2292 -4351.31 24.3947 -47.8553 24.1318 -3785.59 ENERGY: 3957 2620.8278 3610.9761 5537.9382 9.3969 -91361.6412 2503.3141 0.0000 0.0000 0.0000 -77079.1879 0.0000 -77079.1879 -77079.1879 0.0000 -4193.6556 -4167.1764 329585.6008 -4193.6556 -4167.1764 LINE MINIMIZER REDUCING GRADIENT FROM 2064.93 TO 2.06493 PRESSURE: 3958 -4382.07 -67.4477 -48.2529 -67.4477 -4366.48 23.0103 -48.2529 23.0103 -3800.24 GPRESSURE: 3958 -4363.67 -65.1413 -49.8987 -68.4988 -4348.97 24.595 -48.2612 24.7359 -3783.49 ENERGY: 3958 2618.0298 3609.9963 5537.8503 9.4297 -91358.6245 2503.2505 0.0000 0.0000 0.0000 -77080.0679 0.0000 -77080.0679 -77080.0679 0.0000 -4182.9299 -4165.3762 329585.6008 -4182.9299 -4165.3762 PRESSURE: 3959 -4371.98 -66.748 -48.278 -66.748 -4355.76 23.2296 -48.278 23.2296 -3789.31 GPRESSURE: 3959 -4362.73 -65.2629 -50.0174 -67.7826 -4346.61 24.7705 -48.6961 25.316 -3781.35 ENERGY: 3959 2615.5226 3609.1152 5537.7687 9.4739 -91355.5868 2503.2146 0.0000 0.0000 0.0000 -77080.4919 0.0000 -77080.4919 -77080.4919 0.0000 -4172.3499 -4163.5642 329585.6008 -4172.3499 -4163.5642 PRESSURE: 3960 -4352.44 -65.3473 -48.2483 -65.3473 -4335.06 23.6439 -48.2483 23.6439 -3768.1 GPRESSURE: 3960 -4361.01 -65.4966 -50.1732 -66.3335 -4342.12 25.0947 -49.4892 26.4503 -3777.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2611.3809 3607.6493 5537.6247 9.5963 -91349.6516 2503.2272 0.0000 0.0000 0.0000 -77080.1731 0.0000 -77080.1731 -77080.1731 0.0000 -4151.8644 -4160.1303 329585.6008 -4151.8644 -4160.1303 LINE MINIMIZER BRACKET: DX 0.00053656 0.00107312 DU -0.423971 0.318758 DUDX -1259.51 -453.458 1160.88 PRESSURE: 3961 -4365.98 -66.3206 -48.2609 -66.3206 -4349.41 23.3664 -48.2609 23.3664 -3782.8 GPRESSURE: 3961 -4362.18 -65.3289 -50.0566 -67.3434 -4345.23 24.8782 -48.9285 25.668 -3780.08 ENERGY: 3961 2614.1487 3608.6307 5537.7225 9.5061 -91353.7702 2503.2064 0.0000 0.0000 0.0000 -77080.5558 0.0000 -77080.5558 -77080.5558 0.0000 -4166.0620 -4162.4951 329585.6008 -4166.0620 -4162.4951 LINE MINIMIZER BRACKET: DX 0.000324195 0.000748925 DU -0.0639474 0.382705 DUDX -453.458 33.934 1160.88 PRESSURE: 3962 -4366.59 -66.3603 -48.2623 -66.3603 -4350.05 23.3528 -48.2623 23.3528 -3783.44 GPRESSURE: 3962 -4362.24 -65.3197 -50.0526 -67.3846 -4345.37 24.8667 -48.9054 25.633 -3780.2 ENERGY: 3962 2614.2813 3608.6775 5537.7270 9.5027 -91353.9543 2503.2068 0.0000 0.0000 0.0000 -77080.5589 0.0000 -77080.5589 -77080.5589 0.0000 -4166.6907 -4162.6044 329585.6008 -4166.6907 -4162.6044 LINE MINIMIZER BRACKET: DX 0.000291776 3.24195e-05 DU -0.067073 0.0031256 DUDX -453.458 -14.8217 33.934 PRESSURE: 3963 -4366.53 -66.3563 -48.262 -66.3563 -4349.98 23.3556 -48.262 23.3556 -3783.37 GPRESSURE: 3963 -4362.24 -65.3206 -50.0528 -67.3803 -4345.36 24.8693 -48.9074 25.638 -3780.19 ENERGY: 3963 2614.2680 3608.6728 5537.7265 9.5030 -91353.9355 2503.2067 0.0000 0.0000 0.0000 -77080.5584 0.0000 -77080.5584 -77080.5584 0.0000 -4166.6274 -4162.5930 329585.6008 -4166.6274 -4162.5930 LINE MINIMIZER BRACKET: DX 0.000291776 3.24195e-06 DU -0.067073 0.000589685 DUDX -453.458 -14.8217 -9.94693 PRESSURE: 3964 -4366.59 -66.3603 -48.2623 -66.3603 -4350.05 23.3528 -48.2623 23.3528 -3783.44 GPRESSURE: 3964 -4362.24 -65.3198 -50.0526 -67.3846 -4345.37 24.8667 -48.9054 25.633 -3780.2 ENERGY: 3964 2614.2813 3608.6775 5537.7270 9.5027 -91353.9542 2503.2068 0.0000 0.0000 0.0000 -77080.5589 0.0000 -77080.5589 -77080.5589 0.0000 -4166.6907 -4162.6044 329585.6008 -4166.6907 -4162.6044 LINE MINIMIZER REDUCING GRADIENT FROM 2210.43 TO 2.21043 PRESSURE: 3965 -4353.56 -66.2452 -47.8128 -66.2452 -4337.85 22.6734 -47.8128 22.6734 -3770.69 GPRESSURE: 3965 -4362.87 -66.5697 -50.5522 -67.6798 -4345.93 24.3925 -49.8761 25.2602 -3779.1 ENERGY: 3965 2610.1720 3607.3624 5537.6457 9.4813 -91349.4465 2503.3024 0.0000 0.0000 0.0000 -77081.4828 0.0000 -77081.4828 -77081.4828 0.0000 -4154.0354 -4162.6333 329585.6008 -4154.0354 -4162.6333 PRESSURE: 3966 -4340.69 -66.1089 -47.3808 -66.1089 -4325.78 21.9785 -47.3808 21.9785 -3758.14 GPRESSURE: 3966 -4363.48 -67.7941 -51.0667 -67.9551 -4346.43 23.9055 -50.8607 24.8765 -3778.03 ENERGY: 3966 2606.3534 3606.1509 5537.5690 9.4649 -91344.9181 2503.4272 0.0000 0.0000 0.0000 -77081.9527 0.0000 -77081.9527 -77081.9527 0.0000 -4141.5382 -4162.6467 329585.6008 -4141.5382 -4162.6467 PRESSURE: 3967 -4315.5 -65.8049 -46.4951 -65.8049 -4302.24 20.5575 -46.4951 20.5575 -3733.41 GPRESSURE: 3967 -4364.74 -70.2172 -52.075 -68.463 -4347.5 22.8969 -52.8169 24.0806 -3775.76 ENERGY: 3967 2599.5892 3604.0385 5537.4292 9.4475 -91335.8267 2503.7660 0.0000 0.0000 0.0000 -77081.5563 0.0000 -77081.5563 -77081.5563 0.0000 -4117.0493 -4162.6662 329585.6008 -4117.0493 -4162.6662 LINE MINIMIZER BRACKET: DX 0.000496611 0.000993222 DU -0.469931 0.396404 DUDX -1344.21 -477.074 1260.15 PRESSURE: 3968 -4333.73 -66.0192 -47.1424 -66.0192 -4319.3 21.5921 -47.1424 21.5921 -3751.34 GPRESSURE: 3968 -4363.79 -68.4459 -51.3437 -68.0868 -4346.72 23.6303 -51.3978 24.66 -3777.4 ENERGY: 3968 2604.3966 3605.5348 5537.5291 9.4582 -91342.4344 2503.5075 0.0000 0.0000 0.0000 -77082.0082 0.0000 -77082.0082 -77082.0082 0.0000 -4134.7892 -4162.6374 329585.6008 -4134.7892 -4162.6374 LINE MINIMIZER BRACKET: DX 0.0002704 0.000722822 DU -0.0554948 0.451899 DUDX -477.074 -4.57775 1260.15 PRESSURE: 3969 -4331.92 -65.9996 -47.0944 -65.9996 -4317.58 21.4875 -47.0944 21.4875 -3749.55 GPRESSURE: 3969 -4363.91 -68.6242 -51.4332 -68.1253 -4346.81 23.5562 -51.5569 24.5996 -3777.26 ENERGY: 3969 2603.8881 3605.3753 5537.5187 9.4566 -91341.7901 2503.5305 0.0000 0.0000 0.0000 -77082.0209 0.0000 -77082.0209 -77082.0209 0.0000 -4133.0172 -4162.6580 329585.6008 -4133.0172 -4162.6580 LINE MINIMIZER BRACKET: DX 7.22822e-05 0.000650539 DU -0.012677 0.464576 DUDX -4.57775 121.777 1260.15 PRESSURE: 3970 -4332.3 -66.0002 -47.1054 -66.0002 -4317.94 21.5095 -47.1054 21.5095 -3749.91 GPRESSURE: 3970 -4363.89 -68.5845 -51.4162 -68.1143 -4346.79 23.5718 -51.5251 24.6123 -3777.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2603.9918 3605.4078 5537.5208 9.4569 -91341.9241 2503.5257 0.0000 0.0000 0.0000 -77082.0210 0.0000 -77082.0210 -77082.0210 0.0000 -4133.3823 -4162.6562 329585.6008 -4133.3823 -4162.6562 LINE MINIMIZER BRACKET: DX 5.74714e-05 1.48107e-05 DU -0.0128186 0.000141635 DUDX -4.57775 95.8982 121.777 PRESSURE: 3971 -4332.52 -65.9998 -47.1147 -65.9998 -4318.15 21.5244 -47.1147 21.5244 -3750.14 GPRESSURE: 3971 -4363.88 -68.5604 -51.4088 -68.107 -4346.78 23.583 -51.5097 24.6222 -3777.31 ENERGY: 3971 2604.0524 3605.4268 5537.5221 9.4571 -91342.0072 2503.5230 0.0000 0.0000 0.0000 -77082.0259 0.0000 -77082.0259 -77082.0259 0.0000 -4133.6011 -4162.6609 329585.6008 -4133.6011 -4162.6609 LINE MINIMIZER BRACKET: DX 4.88313e-05 8.64014e-06 DU -0.0176609 0.00484222 DUDX -4.57775 80.7927 95.8982 PRESSURE: 3972 -4332.64 -66.0029 -47.1176 -66.0029 -4318.27 21.5323 -47.1176 21.5323 -3750.26 GPRESSURE: 3972 -4363.88 -68.5501 -51.4026 -68.106 -4346.79 23.5891 -51.4986 24.6271 -3777.33 ENERGY: 3972 2604.0867 3605.4375 5537.5228 9.4572 -91342.0534 2503.5214 0.0000 0.0000 0.0000 -77082.0277 0.0000 -77082.0277 -77082.0277 0.0000 -4133.7240 -4162.6627 329585.6008 -4133.7240 -4162.6627 LINE MINIMIZER BRACKET: DX 4.39482e-05 4.88313e-06 DU -0.0195319 0.001871 DUDX -4.57775 72.2611 80.7927 PRESSURE: 3973 -4332.76 -66.0037 -47.1205 -66.0037 -4318.38 21.5408 -47.1205 21.5408 -3750.37 GPRESSURE: 3973 -4363.87 -68.5387 -51.3973 -68.1036 -4346.79 23.5958 -51.4888 24.6329 -3777.34 ENERGY: 3973 2604.1176 3605.4472 5537.5234 9.4573 -91342.0957 2503.5200 0.0000 0.0000 0.0000 -77082.0302 0.0000 -77082.0302 -77082.0302 0.0000 -4133.8353 -4162.6650 329585.6008 -4133.8353 -4162.6650 LINE MINIMIZER BRACKET: DX 3.95533e-05 4.39482e-06 DU -0.0219663 0.00243449 DUDX -4.57775 64.5799 72.2611 PRESSURE: 3974 -4332.85 -66.0068 -47.1226 -66.0068 -4318.47 21.5442 -47.1226 21.5442 -3750.47 GPRESSURE: 3974 -4363.86 -68.531 -51.3917 -68.1035 -4346.78 23.5975 -51.4795 24.6338 -3777.34 ENERGY: 3974 2604.1454 3605.4559 5537.5240 9.4574 -91342.1297 2503.5188 0.0000 0.0000 0.0000 -77082.0282 0.0000 -77082.0282 -77082.0282 0.0000 -4133.9308 -4162.6623 329585.6008 -4133.9308 -4162.6623 LINE MINIMIZER BRACKET: DX 3.95533e-06 4.39482e-06 DU -0.00199217 0.00243449 DUDX 57.6629 64.5799 72.2611 PRESSURE: 3975 -4332.76 -66.0037 -47.1205 -66.0037 -4318.38 21.5408 -47.1205 21.5408 -3750.37 GPRESSURE: 3975 -4363.87 -68.5387 -51.3973 -68.1036 -4346.79 23.5958 -51.4888 24.6329 -3777.34 ENERGY: 3975 2604.1176 3605.4472 5537.5234 9.4573 -91342.0957 2503.5200 0.0000 0.0000 0.0000 -77082.0302 0.0000 -77082.0302 -77082.0302 0.0000 -4133.8353 -4162.6650 329585.6008 -4133.8353 -4162.6650 LINE MINIMIZER REDUCING GRADIENT FROM 2450.06 TO 2.45006 PRESSURE: 3976 -4339.49 -66.2347 -48.4436 -66.2347 -4325.66 21.1515 -48.4436 21.1515 -3762.79 GPRESSURE: 3976 -4362.21 -68.942 -51.3949 -68.1426 -4345.2 23.2361 -51.6992 24.1399 -3780.92 ENERGY: 3976 2606.6536 3606.2239 5537.4594 9.4097 -91346.3759 2503.7977 0.0000 0.0000 0.0000 -77082.8315 0.0000 -77082.8315 -77082.8315 0.0000 -4142.6450 -4162.7745 329585.6008 -4142.6450 -4162.7745 PRESSURE: 3977 -4346.51 -66.4624 -49.8338 -66.4624 -4333.22 20.8339 -49.8338 20.8339 -3775.47 GPRESSURE: 3977 -4360.65 -69.339 -51.4565 -68.1762 -4343.69 22.9525 -51.9763 23.7222 -3784.58 ENERGY: 3977 2609.5756 3607.0985 5537.3993 9.3651 -91350.7154 2504.1081 0.0000 0.0000 0.0000 -77083.1688 0.0000 -77083.1688 -77083.1688 0.0000 -4151.7337 -4162.9721 329585.6008 -4151.7337 -4162.9721 PRESSURE: 3978 -4361.05 -66.9782 -52.5918 -66.9782 -4348.96 20.1812 -52.5918 20.1812 -3801.54 GPRESSURE: 3978 -4357.45 -70.183 -51.5452 -68.2817 -4340.71 22.3661 -52.4987 22.8675 -3792.03 ENERGY: 3978 2616.5788 3609.1411 5537.2908 9.2848 -91359.3774 2504.8297 0.0000 0.0000 0.0000 -77082.2521 0.0000 -77082.2521 -77082.2521 0.0000 -4170.5166 -4163.3972 329585.6008 -4170.5166 -4163.3972 LINE MINIMIZER BRACKET: DX 0.000455112 0.000910223 DU -0.337286 0.916756 DUDX -1306.04 -160.205 2137.48 PRESSURE: 3979 -4347.91 -66.525 -50.1165 -66.525 -4334.73 20.7822 -50.1165 20.7822 -3778.02 GPRESSURE: 3979 -4360.31 -69.4337 -51.4728 -68.2 -4343.37 22.9065 -52.0357 23.6502 -3785.3 ENERGY: 3979 2610.2063 3607.2852 5537.3878 9.3566 -91351.5654 2504.1741 0.0000 0.0000 0.0000 -77083.1554 0.0000 -77083.1554 -77083.1554 0.0000 -4153.5554 -4162.9919 329585.6008 -4153.5554 -4162.9919 LINE MINIMIZER BRACKET: DX 0.000455112 9.10223e-05 DU -0.337286 0.0134131 DUDX -1306.04 -160.205 69.2284 PRESSURE: 3980 -4346.87 -66.4883 -49.9089 -66.4883 -4333.61 20.8126 -49.9089 20.8126 -3776.13 GPRESSURE: 3980 -4360.55 -69.3733 -51.4629 -68.1915 -4343.6 22.9332 -51.9932 23.6956 -3784.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2609.7384 3607.1467 5537.3963 9.3629 -91350.9329 2504.1252 0.0000 0.0000 0.0000 -77083.1634 0.0000 -77083.1634 -77083.1634 0.0000 -4152.2028 -4162.9726 329585.6008 -4152.2028 -4162.9726 LINE MINIMIZER BRACKET: DX 0.000455112 2.37059e-05 DU -0.337286 0.00538836 DUDX -1306.04 -160.205 -100.431 PRESSURE: 3981 -4346.51 -66.4624 -49.8338 -66.4624 -4333.22 20.8339 -49.8338 20.8339 -3775.47 GPRESSURE: 3981 -4360.65 -69.339 -51.4565 -68.1762 -4343.69 22.9525 -51.9763 23.7222 -3784.58 ENERGY: 3981 2609.5756 3607.0985 5537.3993 9.3651 -91350.7154 2504.1081 0.0000 0.0000 0.0000 -77083.1688 0.0000 -77083.1688 -77083.1688 0.0000 -4151.7337 -4162.9721 329585.6008 -4151.7337 -4162.9721 LINE MINIMIZER REDUCING GRADIENT FROM 2422.79 TO 2.42279 PRESSURE: 3982 -4366.61 -66.716 -51.0352 -66.716 -4350.25 22.4163 -51.0352 22.4163 -3790.97 GPRESSURE: 3982 -4363.27 -68.5875 -50.777 -67.6577 -4343.64 24.2631 -51.3136 25.0553 -3785.09 ENERGY: 3982 2614.7016 3608.5342 5537.3628 9.3191 -91358.4785 2504.4617 0.0000 0.0000 0.0000 -77084.0991 0.0000 -77084.0991 -77084.0991 0.0000 -4169.2776 -4164.0000 329585.6008 -4169.2776 -4164.0000 PRESSURE: 3983 -4386.85 -66.9398 -52.2354 -66.9398 -4367.42 23.9495 -52.2354 23.9495 -3806.59 GPRESSURE: 3983 -4365.87 -67.8043 -50.1035 -67.0989 -4343.56 25.527 -50.6532 26.3421 -3785.53 ENERGY: 3983 2620.1370 3610.0779 5537.3312 9.2804 -91366.1928 2504.8431 0.0000 0.0000 0.0000 -77084.5232 0.0000 -77084.5232 -77084.5232 0.0000 -4186.9549 -4164.9865 329585.6008 -4186.9549 -4164.9865 PRESSURE: 3984 -4427.78 -67.4448 -54.6597 -67.4448 -4402.52 27.0589 -54.6597 27.0589 -3838.47 GPRESSURE: 3984 -4370.99 -66.2859 -48.7787 -66.0295 -4343.61 28.1042 -49.3668 28.9654 -3786.54 ENERGY: 3984 2631.9362 3613.4893 5537.2829 9.2247 -91381.6601 2505.6920 0.0000 0.0000 0.0000 -77084.0351 0.0000 -77084.0351 -77084.0351 0.0000 -4222.9242 -4167.0452 329585.6008 -4222.9242 -4167.0452 LINE MINIMIZER BRACKET: DX 0.000468292 0.000936583 DU -0.424153 0.488143 DUDX -1452.65 -481.398 1465.43 PRESSURE: 3985 -4396.6 -67.0341 -52.8238 -67.0341 -4375.77 24.7093 -52.8238 24.7093 -3814.18 GPRESSURE: 3985 -4367.08 -67.4166 -49.7922 -66.8177 -4343.56 26.1583 -50.3494 26.9854 -3785.78 ENERGY: 3985 2622.8567 3610.8575 5537.3178 9.2644 -91369.9043 2505.0363 0.0000 0.0000 0.0000 -77084.5715 0.0000 -77084.5715 -77084.5715 0.0000 -4195.5190 -4165.4741 329585.6008 -4195.5190 -4165.4741 LINE MINIMIZER BRACKET: DX 0.000224851 0.000711732 DU -0.0483012 0.536445 DUDX -481.398 -14.5938 1465.43 PRESSURE: 3986 -4399.7 -67.0692 -53.0147 -67.0692 -4378.43 24.9448 -53.0147 24.9448 -3816.57 GPRESSURE: 3986 -4367.47 -67.2972 -49.6976 -66.7344 -4343.56 26.3529 -50.2575 27.1841 -3785.83 ENERGY: 3986 2623.7325 3611.1095 5537.3138 9.2597 -91371.0747 2505.0989 0.0000 0.0000 0.0000 -77084.5604 0.0000 -77084.5604 -77084.5604 0.0000 -4198.2338 -4165.6232 329585.6008 -4198.2338 -4165.6232 LINE MINIMIZER BRACKET: DX 0.000224851 7.11732e-05 DU -0.0483012 0.0111017 DUDX -481.398 -14.5938 133.223 PRESSURE: 3987 -4396.92 -67.0369 -52.845 -67.0369 -4376.04 24.7325 -52.845 24.7325 -3814.42 GPRESSURE: 3987 -4367.13 -67.4043 -49.7845 -66.8086 -4343.56 26.1775 -50.342 27.0054 -3785.79 ENERGY: 3987 2622.9440 3610.8826 5537.3174 9.2639 -91370.0245 2505.0426 0.0000 0.0000 0.0000 -77084.5741 0.0000 -77084.5741 -77084.5741 0.0000 -4195.7940 -4165.4926 329585.6008 -4195.7940 -4165.4926 LINE MINIMIZER BRACKET: DX 7.11732e-06 6.40558e-05 DU -0.00253583 0.0136375 DUDX -14.5938 0.174577 133.223 LINE MINIMIZER REDUCING GRADIENT FROM 2319.05 TO 2.31905 PRESSURE: 3988 -4389.56 -66.6395 -53.4027 -66.6395 -4372.44 23.8594 -53.4027 23.8594 -3806.62 GPRESSURE: 3988 -4365.77 -66.9489 -51.1761 -66.1622 -4346.78 25.2447 -52.0829 26.0274 -3784.31 ENERGY: 3988 2620.3683 3610.0763 5537.3167 9.2489 -91367.5999 2505.2029 0.0000 0.0000 0.0000 -77085.3866 0.0000 -77085.3866 -77085.3866 0.0000 -4189.5399 -4165.6225 329585.6008 -4189.5399 -4165.6225 PRESSURE: 3989 -4382.41 -66.2513 -53.9611 -66.2513 -4368.99 23.0365 -53.9611 23.0365 -3799.04 GPRESSURE: 3989 -4364.45 -66.4955 -52.5659 -65.5194 -4349.99 24.3641 -53.8239 25.0994 -3782.89 ENERGY: 3989 2618.0768 3609.3733 5537.3209 9.2425 -91365.1837 2505.3897 0.0000 0.0000 0.0000 -77085.7806 0.0000 -77085.7806 -77085.7806 0.0000 -4183.4800 -4165.7758 329585.6008 -4183.4800 -4165.7758 PRESSURE: 3990 -4368.73 -65.4845 -55.0871 -65.4845 -4362.74 21.3194 -55.0871 21.3194 -3784.45 GPRESSURE: 3990 -4361.93 -65.5862 -55.3525 -64.2161 -4356.52 22.5382 -57.3175 23.1831 -3780.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2614.3464 3608.2764 5537.3440 9.2550 -91360.4034 2505.8444 0.0000 0.0000 0.0000 -77085.3372 0.0000 -77085.3372 -77085.3372 0.0000 -4171.9717 -4166.1896 329585.6008 -4171.9717 -4166.1896 LINE MINIMIZER BRACKET: DX 0.000450338 0.000900677 DU -0.393992 0.443432 DUDX -1375.95 -431.818 1460.56 PRESSURE: 3991 -4379.17 -66.0863 -54.2181 -66.0863 -4367.49 22.639 -54.2181 22.639 -3795.57 GPRESSURE: 3991 -4363.88 -66.2986 -53.2098 -65.2312 -4351.53 23.94 -54.634 24.6526 -3782.24 ENERGY: 3991 2617.1035 3609.0801 5537.3245 9.2424 -91364.0817 2505.4861 0.0000 0.0000 0.0000 -77085.8452 0.0000 -77085.8452 -77085.8452 0.0000 -4180.7430 -4165.8850 329585.6008 -4180.7430 -4165.8850 LINE MINIMIZER BRACKET: DX 0.000210425 0.000690252 DU -0.064521 0.507953 DUDX -431.818 9.86999 1460.56 PRESSURE: 3992 -4379.49 -66.1027 -54.1924 -66.1027 -4367.63 22.6903 -54.1924 22.6903 -3795.91 GPRESSURE: 3992 -4363.93 -66.319 -53.1452 -65.2604 -4351.37 23.9939 -54.5532 24.7094 -3782.3 ENERGY: 3992 2617.1980 3609.1084 5537.3241 9.2423 -91364.1868 2505.4762 0.0000 0.0000 0.0000 -77085.8378 0.0000 -77085.8378 -77085.8378 0.0000 -4181.0090 -4165.8679 329585.6008 -4181.0090 -4165.8679 LINE MINIMIZER BRACKET: DX 2.10425e-05 0.000690252 DU -0.00738378 0.507953 DUDX -34.3005 9.86999 1460.56 PRESSURE: 3993 -4379.2 -66.0866 -54.2169 -66.0866 -4367.51 22.6433 -54.2169 22.6433 -3795.61 GPRESSURE: 3993 -4363.88 -66.2993 -53.205 -65.2329 -4351.52 23.9445 -54.6272 24.6576 -3782.25 ENERGY: 3993 2617.1129 3609.0829 5537.3245 9.2424 -91364.0923 2505.4851 0.0000 0.0000 0.0000 -77085.8446 0.0000 -77085.8446 -77085.8446 0.0000 -4180.7697 -4165.8835 329585.6008 -4180.7697 -4165.8835 LINE MINIMIZER BRACKET: DX 2.10425e-06 0.000690252 DU -0.000601407 0.507953 DUDX 5.45133 9.86999 1460.56 PRESSURE: 3994 -4379.17 -66.0863 -54.2181 -66.0863 -4367.49 22.639 -54.2181 22.639 -3795.57 GPRESSURE: 3994 -4363.88 -66.2986 -53.2098 -65.2312 -4351.53 23.94 -54.634 24.6526 -3782.24 ENERGY: 3994 2617.1035 3609.0801 5537.3245 9.2424 -91364.0817 2505.4861 0.0000 0.0000 0.0000 -77085.8452 0.0000 -77085.8452 -77085.8452 0.0000 -4180.7430 -4165.8850 329585.6008 -4180.7430 -4165.8850 LINE MINIMIZER REDUCING GRADIENT FROM 1806.48 TO 1.80648 PRESSURE: 3995 -4362.33 -65.9148 -53.5816 -65.9148 -4349.61 23.3818 -53.5816 23.3818 -3781.62 GPRESSURE: 3995 -4363.8 -67.0679 -53.2997 -65.5507 -4350.51 24.3324 -54.8946 24.8175 -3783.68 ENERGY: 3995 2611.2974 3607.7591 5537.3021 9.2763 -91357.5027 2505.3020 0.0000 0.0000 0.0000 -77086.5659 0.0000 -77086.5659 -77086.5659 0.0000 -4164.5216 -4165.9978 329585.6008 -4164.5216 -4165.9978 PRESSURE: 3996 -4345.61 -65.7924 -52.9398 -65.7924 -4331.87 24.1208 -52.9398 24.1208 -3767.82 GPRESSURE: 3996 -4363.73 -67.8852 -53.3848 -65.9114 -4349.49 24.726 -55.1509 24.9859 -3785.13 ENERGY: 3996 2605.7299 3606.5222 5537.2835 9.3139 -91350.9163 2505.1353 0.0000 0.0000 0.0000 -77086.9315 0.0000 -77086.9315 -77086.9315 0.0000 -4148.4358 -4166.1144 329585.6008 -4148.4358 -4166.1144 PRESSURE: 3997 -4312.57 -65.5803 -51.6807 -65.5803 -4296.82 25.5876 -51.6807 25.5876 -3740.75 GPRESSURE: 3997 -4363.57 -69.5266 -53.5811 -66.6613 -4347.49 25.511 -55.6877 25.314 -3788.17 ENERGY: 3997 2595.3107 3604.3004 5537.2581 9.4004 -91337.7584 2504.8556 0.0000 0.0000 0.0000 -77086.6333 0.0000 -77086.6333 -77086.6333 0.0000 -4116.7133 -4166.4082 329585.6008 -4116.7133 -4166.4082 LINE MINIMIZER BRACKET: DX 0.000494635 0.000989271 DU -0.36555 0.29821 DUDX -1105.79 -404.72 999.05 PRESSURE: 3998 -4336.1 -65.7487 -52.561 -65.7487 -4321.77 24.5371 -52.561 24.5371 -3760.01 GPRESSURE: 3998 -4363.69 -68.3725 -53.4253 -66.146 -4348.91 24.9462 -55.2844 25.0749 -3786 ENERGY: 3998 2602.6467 3605.8511 5537.2747 9.3371 -91347.1511 2505.0478 0.0000 0.0000 0.0000 -77086.9937 0.0000 -77086.9937 -77086.9937 0.0000 -4139.2928 -4166.1998 329585.6008 -4139.2928 -4166.1998 LINE MINIMIZER BRACKET: DX 0.000283488 0.000705783 DU -0.0622589 0.360469 DUDX -404.72 -2.68298 999.05 PRESSURE: 3999 -4333.73 -65.727 -52.4838 -65.727 -4319.28 24.644 -52.4838 24.644 -3758.08 GPRESSURE: 3999 -4363.67 -68.4841 -53.4516 -66.1931 -4348.79 25.0037 -55.3359 25.1 -3786.22 ENERGY: 3999 2601.8912 3605.6883 5537.2726 9.3431 -91346.2167 2505.0269 0.0000 0.0000 0.0000 -77086.9944 0.0000 -77086.9944 -77086.9944 0.0000 -4137.0274 -4166.2250 329585.6008 -4137.0274 -4166.2250 LINE MINIMIZER BRACKET: DX 7.05783e-05 0.000635205 DU -0.000709869 0.361179 DUDX -2.68298 97.4125 999.05 PRESSURE: 4000 -4333.73 -65.727 -52.4838 -65.727 -4319.28 24.644 -52.4838 24.644 -3758.08 GPRESSURE: 4000 -4363.67 -68.4841 -53.4516 -66.1931 -4348.79 25.0037 -55.3359 25.1 -3786.22 TIMING: 4000 CPU: 40.1323, 0.00975962/step Wall: 40.1323, 0.00975962/step, 0 hours remaining, 3730.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 2601.8912 3605.6883 5537.2726 9.3431 -91346.2167 2505.0269 0.0000 0.0000 0.0000 -77086.9944 0.0000 -77086.9944 -77086.9944 0.0000 -4137.0274 -4166.2250 329585.6008 -4137.0274 -4166.2250 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: 62.058105 CPUTime: 62.058105 Memory: 3742.035156 MB End of program Application 6218999 resources: utime ~7920s, stime ~83s, Rss ~41308, inblocks ~97079, outblocks ~240980