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 nid00376 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.076746 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_proD_2 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 1400586959 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB system.pdb Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.0278 Info: TIME FOR READING PDB FILE: 0.108835 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71205 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 0.951276 g/cm^3 Info: ATOM DENSITY = 0.0980019 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 21.3367 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000552893 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.210852 s, 3321.91 MB of memory in use Info: Startup phase 2 took 0.000453949 s, 3321.91 MB of memory in use Info: Startup phase 3 took 0.000210047 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 0.0241828 s, 3327.29 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 0.00669122 s, 3327.29 MB of memory in use Info: Startup phase 6 took 0.00588799 s, 3327.29 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.010978 s, 3327.29 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 0.00855899 s, 3327.29 MB of memory in use Info: Startup phase 9 took 0.000262976 s, 3327.29 MB of memory in use Info: Startup phase 10 took 7.70092e-05 s, 3327.29 MB of memory in use Info: Finished startup at 21.6054 s, 3327.29 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps Info: useSync: 1 useProxySync: 0 PRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26942e+09 -1.24859e+10 5.48184e+10 -2.67764e+10 -8.26942e+09 -2.67764e+10 3.08029e+10 GPRESSURE: 0 1.66274e+10 -1.24859e+10 -8.26942e+09 -1.24859e+10 5.48184e+10 -2.67764e+10 -8.26943e+09 -2.67763e+10 3.08029e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 27.1688 9461.0691 6824.1439 70.2406 -64016.0023 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 329585.6008 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 281 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 6.08324e+08 -2.03151e+08 -2.01357e+08 -2.03151e+08 6.53291e+08 -2.63323e+08 -2.01357e+08 -2.63323e+08 4.43534e+08 GPRESSURE: 1 6.08323e+08 -2.03151e+08 -2.01357e+08 -2.03152e+08 6.53291e+08 -2.63325e+08 -2.01358e+08 -2.63321e+08 4.43529e+08 ENERGY: 1 326.8840 9589.8771 6828.9723 74.5244 -63999.9481 673820729.7650 0.0000 0.0000 0.0000 673773550.0747 0.0000 673773550.0747 673773550.0747 0.0000 568383258.8620 568380692.8360 329585.6008 568383258.8620 568380692.8360 MINIMIZER SLOWLY MOVING 211 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 5.12781e+07 4.89077e+06 2.04352e+06 4.89077e+06 4.5201e+07 -6.12629e+06 2.04352e+06 -6.12629e+06 2.61511e+07 GPRESSURE: 2 5.12754e+07 4.89018e+06 2.04359e+06 4.89012e+06 4.5202e+07 -6.12869e+06 2.04146e+06 -6.12561e+06 2.61456e+07 ENERGY: 2 1005.0252 9882.1210 6838.6359 79.2203 -63986.0791 48439797.5488 0.0000 0.0000 0.0000 48393616.4720 0.0000 48393616.4720 48393616.4720 0.0000 40876751.9482 40874348.2263 329585.6008 40876751.9482 40874348.2263 MINIMIZER SLOWLY MOVING 151 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.80586e+07 2.06747e+07 1.09208e+06 2.06747e+07 2.16068e+07 -261484 1.09208e+06 -261484 2.58907e+06 GPRESSURE: 3 2.80552e+07 2.06731e+07 1.09229e+06 2.06732e+07 2.16085e+07 -264056 1.09036e+06 -261348 2.58435e+06 ENERGY: 3 1791.6246 10229.7845 6847.4857 81.5494 -63979.9522 20631004.0024 0.0000 0.0000 0.0000 20585974.4944 0.0000 20585974.4944 20585974.4944 0.0000 17418158.9813 17416014.9393 329585.6008 17418158.9813 17416014.9393 LDB: ============= START OF LOAD BALANCING ============== 21.688 LDB: ============== END OF LOAD BALANCING =============== 21.6883 LDB: =============== DONE WITH MIGRATION ================ 21.6893 MINIMIZER SLOWLY MOVING 117 ATOMS WITH BAD CONTACTS DOWNHILL Info: useSync: 1 useProxySync: 0 PRESSURE: 4 1.0458e+07 4.58771e+06 -2.11599e+06 4.58771e+06 2.71468e+06 -1.09083e+06 -2.11599e+06 -1.09083e+06 952990 GPRESSURE: 4 1.04546e+07 4.58471e+06 -2.11609e+06 4.58461e+06 2.71636e+06 -1.09251e+06 -2.11786e+06 -1.09055e+06 948628 ENERGY: 4 2630.5268 10585.5893 6855.6553 84.8738 -63978.8559 5564712.0286 0.0000 0.0000 0.0000 5520889.8179 0.0000 5520889.8179 5520889.8179 0.0000 4708561.6880 4706514.3407 329585.6008 4708561.6880 4706514.3407 MINIMIZER SLOWLY MOVING 88 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.4226e+06 231043 -509571 231043 211975 -88280.8 -509571 -88280.8 326777 GPRESSURE: 5 1.41861e+06 227335 -509617 229013 213638 -89551.5 -511875 -88038.3 322804 ENERGY: 5 3329.6417 10919.6333 6860.5434 86.4604 -63979.8835 758362.2880 0.0000 0.0000 0.0000 715578.6833 0.0000 715578.6833 715578.6833 0.0000 653783.5207 651684.7854 329585.6008 653783.5207 651684.7854 MINIMIZER SLOWLY MOVING 64 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 220994 -10850.2 -95971.3 -10850.2 74962.7 8938.04 -95971.3 8938.04 116689 GPRESSURE: 6 217254 -14147.9 -96212 -12548 76210 8067.43 -98003.4 9462.65 113107 ENERGY: 6 3940.3796 11234.3205 6865.8237 89.2129 -63981.3057 146756.8341 0.0000 0.0000 0.0000 104905.2650 0.0000 104905.2650 104905.2650 0.0000 137548.8562 135523.4487 329585.6008 137548.8562 135523.4487 MINIMIZER SLOWLY MOVING 42 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 71122.4 -8239.98 -21906.2 -8239.98 52653 7152.79 -21906.2 7152.79 62235.7 GPRESSURE: 7 67102.5 -10422 -21787.4 -10282.1 52799 6226.54 -22900.9 7485.65 58660.9 ENERGY: 7 4417.0113 11478.8544 6873.7194 95.1735 -63982.5473 57415.4108 0.0000 0.0000 0.0000 16297.6221 0.0000 16297.6221 16297.6221 0.0000 62003.7001 59520.7946 329585.6008 62003.7001 59520.7946 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 45224.4 -3819.03 -5665.72 -3819.03 46491.8 3281.05 -5665.72 3281.05 45728.7 GPRESSURE: 8 41633.2 -6692.61 -5976.45 -5435.9 46246.4 2261.59 -6214.02 3290.18 41943.3 ENERGY: 8 4709.9990 11593.5752 6875.7881 98.0035 -63983.1418 38326.1714 0.0000 0.0000 0.0000 -2379.6047 0.0000 -2379.6047 -2379.6047 0.0000 45814.9730 43274.2814 329585.6008 45814.9730 43274.2814 MINIMIZER SLOWLY MOVING 14 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 39821.1 -1983.4 -1328.27 -1983.4 43991.9 1904.08 -1328.27 1904.08 40017.6 GPRESSURE: 9 36260.9 -4315.39 -1159.68 -3468.23 43647.8 956.063 -2061.41 1762.47 35859.7 ENERGY: 9 4914.6303 11683.4887 6876.9031 100.6592 -63983.6236 33018.5223 0.0000 0.0000 0.0000 -7389.4200 0.0000 -7389.4200 -7389.4200 0.0000 41276.8852 38589.4315 329585.6008 41276.8852 38589.4315 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 38878.7 -1491.04 -552.248 -1491.04 43443.2 1711.73 -552.248 1711.73 38966.3 GPRESSURE: 10 34946.3 -3765.96 -181.711 -2549.96 43026.5 593.225 -1220.49 1630.95 34754.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 4963.8743 11692.0797 6877.6108 103.4848 -63984.2085 32025.7588 0.0000 0.0000 0.0000 -8321.4001 0.0000 -8321.4001 -8321.4001 0.0000 40429.3825 37575.8184 329585.6008 40429.3825 37575.8184 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.20063e+08 TO 420063 PRESSURE: 11 38545.6 -1486.66 -549.432 -1486.66 43041.2 1707.63 -549.432 1707.63 38598 GPRESSURE: 11 34502.2 -3722.25 -198.27 -2532.72 42436.7 614.75 -1222.92 1647.8 34281.7 ENERGY: 11 4970.8367 11691.0017 6877.6456 103.5118 -63991.7566 31609.8321 0.0000 0.0000 0.0000 -8738.9288 0.0000 -8738.9288 -8738.9288 0.0000 40061.5969 37073.5478 329585.6008 40061.5969 37073.5478 PRESSURE: 12 38218.1 -1482.26 -546.474 -1482.26 42646.8 1703.82 -546.474 1703.82 38236.7 GPRESSURE: 12 34066.8 -3679.44 -213.744 -2515.94 41860.1 635.879 -1224.55 1664.09 33819.2 ENERGY: 12 4977.8809 11689.9647 6877.6822 103.5394 -63999.3088 31201.8461 0.0000 0.0000 0.0000 -9148.3956 0.0000 -9148.3956 -9148.3956 0.0000 39700.5367 36582.0142 329585.6008 39700.5367 36582.0142 PRESSURE: 13 37579.5 -1473.48 -540.206 -1473.48 41879.9 1696.86 -540.206 1696.86 37534.1 GPRESSURE: 13 33221.2 -3596.39 -241.694 -2483.76 40744.4 676.718 -1225.68 1694.82 32924 ENERGY: 13 4992.2143 11688.0136 6877.7608 103.5969 -64014.4118 30408.8918 0.0000 0.0000 0.0000 -9943.9344 0.0000 -9943.9344 -9943.9344 0.0000 38997.8336 35629.8357 329585.6008 38997.8336 35629.8357 PRESSURE: 14 36363.5 -1455.86 -526.375 -1455.86 40428.7 1685.44 -526.375 1685.44 36204.7 GPRESSURE: 14 31624.3 -3439.86 -286.757 -2424.18 38653.2 753.356 -1220.32 1749.71 31245.9 ENERGY: 14 5021.8578 11684.6041 6877.9404 103.7203 -64044.6630 28909.7871 0.0000 0.0000 0.0000 -11446.7533 0.0000 -11446.7533 -11446.7533 0.0000 37665.6504 33841.1329 329585.6008 37665.6504 33841.1329 PRESSURE: 15 34152 -1420.61 -495.011 -1420.61 37820.2 1669.68 -495.011 1669.68 33816.1 GPRESSURE: 15 28765.2 -3160.45 -342.274 -2320.56 34963.1 887.54 -1186.67 1836.03 28284.7 ENERGY: 15 5085.0236 11679.7599 6878.3893 104.0014 -64105.1668 26221.2964 0.0000 0.0000 0.0000 -14136.6962 0.0000 -14136.6962 -14136.6962 0.0000 35262.7903 30671.0131 329585.6008 35262.7903 30671.0131 PRESSURE: 16 30447.6 -1351.17 -426.036 -1351.17 33543.8 1651.28 -426.036 1651.28 29907.6 GPRESSURE: 16 24114.7 -2707.88 -364.46 -2154.97 29117.7 1089.98 -1069.45 1934.63 23602 ENERGY: 16 5226.6451 11678.0059 6879.6583 104.7010 -64226.3063 21843.0816 0.0000 0.0000 0.0000 -18494.2143 0.0000 -18494.2143 -18494.2143 0.0000 31299.6714 25611.4941 329585.6008 31299.6714 25611.4941 PRESSURE: 17 25033.8 -1223.2 -299.183 -1223.2 27509.1 1611.94 -299.183 1611.94 24432 GPRESSURE: 17 17677.9 -2085.04 -265.63 -1908.43 21367 1303.28 -804.255 1947.88 17444.7 ENERGY: 17 5569.2361 11706.5121 6883.7898 106.6519 -64469.0124 15798.6265 0.0000 0.0000 0.0000 -24404.1960 0.0000 -24404.1960 -24404.1960 0.0000 25658.2862 18829.8698 329585.6008 25658.2862 18829.8698 PRESSURE: 18 18537.2 -1029.15 -156.619 -1029.15 20570.6 1456.32 -156.619 1456.32 18275.8 GPRESSURE: 18 10740.1 -1422 -31.8454 -1560.44 13454.3 1352.44 -485.55 1699.9 11333 ENERGY: 18 6477.0323 11893.6693 6899.7658 112.7611 -64956.6258 9379.0019 0.0000 0.0000 0.0000 -30194.3953 0.0000 -30194.3953 -30194.3953 0.0000 19127.8672 11842.4580 329585.6008 19127.8672 11842.4580 PRESSURE: 19 12286.6 -861.978 -146.36 -861.978 14014.3 1090.65 -146.36 1090.65 12730.1 GPRESSURE: 19 5613.61 -971.675 194.739 -1231.7 7916.41 1195.03 -440.755 1163.02 7372.16 ENERGY: 19 9056.4133 12801.5046 6950.1830 133.5223 -65940.8000 4996.7027 0.0000 0.0000 0.0000 -32002.4740 0.0000 -32002.4740 -32002.4740 0.0000 13010.3449 6967.3931 329585.6008 13010.3449 6967.3931 LDB: ============= START OF LOAD BALANCING ============== 21.9554 LDB: Largest compute 806 load 0.056980 is 39.8% of average load 0.143319 LDB: Average compute 0.005643 is 3.9% of average load 0.143319 LDB: Partitioning computes with target load 0.014332 LDB: Partitioning compute 159 with load 0.036352 by 3 LDB: Partitioning compute 1818 with load 0.045500 by 4 LDB: Partitioning compute 1822 with load 0.016288 by 2 LDB: Partitioning compute 103 with load 0.037742 by 3 LDB: Partitioning compute 586 with load 0.045041 by 4 LDB: Partitioning compute 600 with load 0.019287 by 2 LDB: Partitioning compute 165 with load 0.029905 by 3 LDB: Partitioning compute 1950 with load 0.044492 by 4 LDB: Partitioning compute 148 with load 0.036840 by 3 LDB: Partitioning compute 1576 with load 0.045641 by 4 LDB: Partitioning compute 107 with load 0.035357 by 3 LDB: Partitioning compute 674 with load 0.049005 by 4 LDB: Partitioning compute 678 with load 0.014731 by 2 LDB: Partitioning compute 110 with load 0.031005 by 3 LDB: Partitioning compute 740 with load 0.041285 by 3 LDB: Partitioning compute 128 with load 0.015335 by 2 LDB: Partitioning compute 1136 with load 0.030529 by 3 LDB: Partitioning compute 152 with load 0.033846 by 3 LDB: Partitioning compute 1664 with load 0.043434 by 4 LDB: Partitioning compute 1668 with load 0.014368 by 2 LDB: Partitioning compute 131 with load 0.034026 by 3 LDB: Partitioning compute 1202 with load 0.046957 by 4 LDB: Partitioning compute 1216 with load 0.016950 by 2 LDB: Partitioning compute 96 with load 0.033932 by 3 LDB: Partitioning compute 432 with load 0.050527 by 4 LDB: Partitioning compute 436 with load 0.017528 by 2 LDB: Partitioning compute 446 with load 0.019380 by 2 LDB: Partitioning compute 114 with load 0.034904 by 3 LDB: Partitioning compute 828 with load 0.048258 by 4 LDB: Partitioning compute 832 with load 0.016885 by 2 LDB: Partitioning compute 842 with load 0.017896 by 2 LDB: Partitioning compute 136 with load 0.039062 by 3 LDB: Partitioning compute 1312 with load 0.052521 by 4 LDB: Partitioning compute 1316 with load 0.018120 by 2 LDB: Partitioning compute 1326 with load 0.015061 by 2 LDB: Partitioning compute 93 with load 0.033328 by 3 LDB: Partitioning compute 366 with load 0.042729 by 3 LDB: Partitioning compute 380 with load 0.016906 by 2 LDB: Partitioning compute 157 with load 0.026311 by 2 LDB: Partitioning compute 1774 with load 0.044258 by 4 LDB: Partitioning compute 117 with load 0.035926 by 3 LDB: Partitioning compute 894 with load 0.045570 by 4 LDB: Partitioning compute 898 with load 0.015705 by 2 LDB: Partitioning compute 101 with load 0.035255 by 3 LDB: Partitioning compute 542 with load 0.046335 by 4 LDB: Partitioning compute 556 with load 0.018242 by 2 LDB: Partitioning compute 139 with load 0.031752 by 3 LDB: Partitioning compute 1378 with load 0.040993 by 3 LDB: Partitioning compute 122 with load 0.033912 by 3 LDB: Partitioning compute 1004 with load 0.048491 by 4 LDB: Partitioning compute 1018 with load 0.016185 by 2 LDB: Partitioning compute 113 with load 0.041178 by 3 LDB: Partitioning compute 806 with load 0.056980 by 4 LDB: Partitioning compute 810 with load 0.015290 by 2 LDB: Partitioning compute 820 with load 0.019371 by 2 LDB: Partitioning compute 143 with load 0.036945 by 3 LDB: Partitioning compute 1466 with load 0.047005 by 4 LDB: Partitioning compute 1480 with load 0.016275 by 2 LDB: Partitioning compute 87 with load 0.025495 by 2 LDB: Partitioning compute 234 with load 0.039296 by 3 LDB: Partitioning compute 248 with load 0.017205 by 2 LDB: Partitioning compute 164 with load 0.031177 by 3 LDB: Partitioning compute 1928 with load 0.042676 by 3 LDB: Partitioning compute 149 with load 0.033479 by 3 LDB: Partitioning compute 1598 with load 0.044197 by 4 LDB: Partitioning compute 1602 with load 0.014455 by 2 LDB: Partitioning compute 88 with load 0.032753 by 3 LDB: Partitioning compute 256 with load 0.048374 by 4 LDB: Partitioning compute 260 with load 0.016022 by 2 LDB: Partitioning compute 270 with load 0.019529 by 2 LDB: Partitioning compute 141 with load 0.038188 by 3 LDB: Partitioning compute 1422 with load 0.054909 by 4 LDB: Partitioning compute 1436 with load 0.016907 by 2 LDB: Partitioning compute 109 with load 0.036137 by 3 LDB: Partitioning compute 718 with load 0.044092 by 4 LDB: Partitioning compute 722 with load 0.014380 by 2 LDB: Partitioning compute 732 with load 0.016906 by 2 LDB: Partitioning compute 156 with load 0.033269 by 3 LDB: Partitioning compute 1752 with load 0.039119 by 3 LDB: Partitioning compute 130 with load 0.036845 by 3 LDB: Partitioning compute 1180 with load 0.050040 by 4 LDB: Partitioning compute 1184 with load 0.018495 by 2 LDB: Partitioning compute 1194 with load 0.016083 by 2 LDB: Partitioning compute 120 with load 0.035847 by 3 LDB: Partitioning compute 960 with load 0.054233 by 4 LDB: Partitioning compute 974 with load 0.017055 by 2 LDB: Partitioning compute 151 with load 0.026312 by 2 LDB: Partitioning compute 1642 with load 0.038914 by 3 LDB: Partitioning compute 154 with load 0.030937 by 3 LDB: Partitioning compute 1708 with load 0.047150 by 4 LDB: Partitioning compute 95 with load 0.038681 by 3 LDB: Partitioning compute 410 with load 0.053849 by 4 LDB: Partitioning compute 414 with load 0.015198 by 2 LDB: Partitioning compute 424 with load 0.018525 by 2 LDB: Partitioning compute 118 with load 0.032159 by 3 LDB: Partitioning compute 916 with load 0.037574 by 3 LDB: Partitioning compute 116 with load 0.030603 by 3 LDB: Partitioning compute 872 with load 0.049944 by 4 LDB: Partitioning compute 886 with load 0.014730 by 2 LDB: Partitioning compute 112 with load 0.025967 by 2 LDB: Partitioning compute 784 with load 0.044675 by 4 LDB: Partitioning compute 137 with load 0.036789 by 3 LDB: Partitioning compute 1334 with load 0.050619 by 4 LDB: Partitioning compute 1348 with load 0.019886 by 2 LDB: Partitioning compute 138 with load 0.036968 by 3 LDB: Partitioning compute 1356 with load 0.052982 by 4 LDB: Partitioning compute 1360 with load 0.016247 by 2 LDB: Partitioning compute 1370 with load 0.021759 by 2 LDB: Partitioning compute 158 with load 0.037643 by 3 LDB: Partitioning compute 1796 with load 0.050973 by 4 LDB: Partitioning compute 1800 with load 0.014671 by 2 LDB: Partitioning compute 92 with load 0.039343 by 3 LDB: Partitioning compute 344 with load 0.053054 by 4 LDB: Partitioning compute 348 with load 0.014698 by 2 LDB: Partitioning compute 358 with load 0.021527 by 2 LDB: Partitioning compute 102 with load 0.031470 by 3 LDB: Partitioning compute 564 with load 0.051623 by 4 LDB: Partitioning compute 578 with load 0.016828 by 2 LDB: Partitioning compute 162 with load 0.026426 by 2 LDB: Partitioning compute 1884 with load 0.037971 by 3 LDB: Partitioning compute 123 with load 0.033304 by 3 LDB: Partitioning compute 1026 with load 0.048059 by 4 LDB: Partitioning compute 1040 with load 0.015300 by 2 LDB: Partitioning compute 166 with load 0.031562 by 3 LDB: Partitioning compute 1972 with load 0.039759 by 3 LDB: Partitioning compute 144 with load 0.033523 by 3 LDB: Partitioning compute 1488 with load 0.047894 by 4 LDB: Partitioning compute 1502 with load 0.017719 by 2 LDB: Partitioning compute 134 with load 0.043139 by 4 LDB: Partitioning compute 1268 with load 0.055244 by 4 LDB: Partitioning compute 1272 with load 0.017938 by 2 LDB: Partitioning compute 1282 with load 0.018291 by 2 LDB: Partitioning compute 89 with load 0.030416 by 3 LDB: Partitioning compute 278 with load 0.039340 by 3 LDB: Partitioning compute 292 with load 0.016479 by 2 LDB: Partitioning compute 150 with load 0.028746 by 3 LDB: Partitioning compute 1620 with load 0.039604 by 3 LDB: Partitioning compute 135 with load 0.037592 by 3 LDB: Partitioning compute 1290 with load 0.051793 by 4 LDB: Partitioning compute 1294 with load 0.014969 by 2 LDB: Partitioning compute 1304 with load 0.019011 by 2 LDB: Partitioning compute 129 with load 0.035657 by 3 LDB: Partitioning compute 1158 with load 0.055741 by 4 LDB: Partitioning compute 1172 with load 0.016420 by 2 LDB: Partitioning compute 115 with load 0.039359 by 3 LDB: Partitioning compute 850 with load 0.049764 by 4 LDB: Partitioning compute 854 with load 0.015042 by 2 LDB: Partitioning compute 864 with load 0.021393 by 2 LDB: Partitioning compute 108 with load 0.037464 by 3 LDB: Partitioning compute 696 with load 0.054614 by 4 LDB: Partitioning compute 700 with load 0.017088 by 2 LDB: Partitioning compute 710 with load 0.014544 by 2 LDB: Partitioning compute 91 with load 0.027729 by 2 LDB: Partitioning compute 322 with load 0.052753 by 4 LDB: Partitioning compute 336 with load 0.017013 by 2 LDB: Partitioning compute 86 with load 0.035733 by 3 LDB: Partitioning compute 212 with load 0.043893 by 4 LDB: Partitioning compute 216 with load 0.015841 by 2 LDB: Partitioning compute 226 with load 0.019224 by 2 LDB: Partitioning compute 99 with load 0.029538 by 3 LDB: Partitioning compute 498 with load 0.041805 by 3 LDB: Partitioning compute 512 with load 0.017047 by 2 LDB: Partitioning compute 163 with load 0.028848 by 3 LDB: Partitioning compute 1906 with load 0.039131 by 3 LDB: Partitioning compute 142 with load 0.034394 by 3 LDB: Partitioning compute 1444 with load 0.048182 by 4 LDB: Partitioning compute 1458 with load 0.015707 by 2 LDB: Partitioning compute 90 with load 0.025757 by 2 LDB: Partitioning compute 300 with load 0.030589 by 3 LDB: Partitioning compute 100 with load 0.031966 by 3 LDB: Partitioning compute 520 with load 0.046200 by 4 LDB: Partitioning compute 534 with load 0.017735 by 2 LDB: Partitioning compute 121 with load 0.038922 by 3 LDB: Partitioning compute 982 with load 0.052777 by 4 LDB: Partitioning compute 996 with load 0.018454 by 2 LDB: Partitioning compute 94 with load 0.025978 by 2 LDB: Partitioning compute 388 with load 0.041517 by 3 LDB: Partitioning compute 124 with load 0.039599 by 3 LDB: Partitioning compute 1048 with load 0.043589 by 4 LDB: Partitioning compute 1062 with load 0.017119 by 2 LDB: Partitioning compute 155 with load 0.030855 by 3 LDB: Partitioning compute 1730 with load 0.045036 by 4 LDB: Partitioning compute 111 with load 0.030360 by 3 LDB: Partitioning compute 762 with load 0.038011 by 3 LDB: Partitioning compute 776 with load 0.014759 by 2 LDB: Partitioning compute 97 with load 0.029979 by 3 LDB: Partitioning compute 454 with load 0.034059 by 3 LDB: Partitioning compute 468 with load 0.015887 by 2 LDB: Partitioning compute 145 with load 0.033155 by 3 LDB: Partitioning compute 1510 with load 0.038589 by 3 LDB: Partitioning compute 1524 with load 0.017153 by 2 LDB: Partitioning compute 125 with load 0.021580 by 2 LDB: Partitioning compute 1070 with load 0.036308 by 3 LDB: Partitioning compute 146 with load 0.019591 by 2 LDB: Partitioning compute 1532 with load 0.030953 by 3 LDB: Partitioning compute 160 with load 0.027012 by 2 LDB: Partitioning compute 1840 with load 0.034940 by 3 LDB: Partitioning compute 153 with load 0.025628 by 2 LDB: Partitioning compute 1686 with load 0.034407 by 3 LDB: Partitioning compute 132 with load 0.031038 by 3 LDB: Partitioning compute 1224 with load 0.042053 by 3 LDB: Partitioning compute 1228 with load 0.015548 by 2 LDB: Partitioning compute 1238 with load 0.016274 by 2 LDB: Partitioning compute 126 with load 0.031620 by 3 LDB: Partitioning compute 1092 with load 0.042828 by 3 LDB: Partitioning compute 1106 with load 0.015559 by 2 LDB: Partitioning compute 167 with load 0.023326 by 2 LDB: Partitioning compute 1994 with load 0.032030 by 3 LDB: Partitioning compute 104 with load 0.026225 by 2 LDB: Partitioning compute 608 with load 0.033728 by 3 LDB: Partitioning compute 622 with load 0.015457 by 2 LDB: Partitioning compute 84 with load 0.026854 by 2 LDB: Partitioning compute 168 with load 0.046698 by 4 LDB: Partitioning compute 182 with load 0.014740 by 2 LDB: Partitioning compute 147 with load 0.029298 by 3 LDB: Partitioning compute 1554 with load 0.051550 by 4 LDB: Partitioning compute 98 with load 0.024203 by 2 LDB: Partitioning compute 476 with load 0.037412 by 3 LDB: Partitioning compute 105 with load 0.027906 by 2 LDB: Partitioning compute 630 with load 0.044286 by 4 LDB: Partitioning compute 106 with load 0.031932 by 3 LDB: Partitioning compute 652 with load 0.046231 by 4 LDB: Partitioning compute 656 with load 0.016950 by 2 LDB: Partitioning compute 161 with load 0.032005 by 3 LDB: Partitioning compute 1862 with load 0.044458 by 4 LDB: Partitioning compute 127 with load 0.032169 by 3 LDB: Partitioning compute 1114 with load 0.028553 by 2 LDB: Partitioning compute 1118 with load 0.015605 by 2 LDB: Partitioning compute 1128 with load 0.018490 by 2 LDB: Partitioning compute 140 with load 0.029951 by 3 LDB: Partitioning compute 1400 with load 0.043963 by 4 LDB: Partitioning compute 1414 with load 0.016286 by 2 LDB: Partitioning compute 133 with load 0.029914 by 3 LDB: Partitioning compute 1246 with load 0.052908 by 4 LDB: Partitioning compute 1260 with load 0.018067 by 2 LDB: Partitioning compute 85 with load 0.032230 by 3 LDB: Partitioning compute 190 with load 0.048782 by 4 LDB: Partitioning compute 194 with load 0.016298 by 2 LDB: Partitioning compute 204 with load 0.018558 by 2 LDB: Partitioning compute 119 with load 0.032774 by 3 LDB: Partitioning compute 938 with load 0.045163 by 4 LDB: Increased migratable compute count from 2352 to 2797 LDB: Largest unpartitionable compute is 0.007997 LDB: ============== END OF LOAD BALANCING =============== 21.9601 LDB: =============== DONE WITH MIGRATION ================ 21.9657 Info: useSync: 1 useProxySync: 0 PRESSURE: 20 10179.1 -706.507 -1068.03 -706.507 10993.2 744.846 -1068.03 744.846 13395.2 GPRESSURE: 20 6005.61 403.872 2063.43 -2902.15 12311.2 1393.29 -3378.2 -632.026 12725 Info: Initial time: 128 CPUs 0.0167335 s/step 0.193675 days/ns 3327.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 15448.2006 16792.9513 7077.9660 204.9588 -67939.9730 9983.4830 0.0000 0.0000 0.0000 -18432.4132 0.0000 -18432.4132 -18432.4132 0.0000 11522.5073 10347.2717 329585.6008 11522.5073 10347.2717 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1808.08 13570.1 DUDX -5.23642e+07 1.22692e+07 1.21755e+08 PRESSURE: 21 13326.2 -879.59 -130.475 -879.59 15120.9 1169.19 -130.475 1169.19 13639.2 GPRESSURE: 21 6294.88 -1025.28 155.52 -1267.22 8622.79 1223.8 -413.478 1274.21 7841.64 ENERGY: 21 8378.0621 12526.2588 6946.8909 127.7248 -65711.0684 5506.5076 0.0000 0.0000 0.0000 -32225.6242 0.0000 -32225.6242 -32225.6242 0.0000 14028.7910 7586.4376 329585.6008 14028.7910 7586.4376 LINE MINIMIZER BRACKET: DX 9.82507e-05 2.97493e-05 DU -2031.23 223.15 DUDX -5.23642e+07 2.56682e+06 1.22692e+07 PRESSURE: 22 13710.8 -886.884 -126.834 -886.884 15525.6 1195.85 -126.834 1195.85 13975.1 GPRESSURE: 22 6569.3 -1046.16 141.631 -1284.04 8911.79 1234.45 -408.515 1312.25 8038.63 ENERGY: 22 8163.5452 12444.0093 6943.2840 125.9354 -65635.3072 5724.9154 0.0000 0.0000 0.0000 -32233.6180 0.0000 -32233.6180 -32233.6180 0.0000 14403.8299 7839.9058 329585.6008 14403.8299 7839.9058 LINE MINIMIZER BRACKET: DX 8.84256e-05 9.82507e-06 DU -2039.22 7.99378 DUDX -5.23642e+07 -980844 2.56682e+06 PRESSURE: 23 13603.5 -884.748 -127.723 -884.748 15412.9 1188.52 -127.723 1188.52 13881.4 GPRESSURE: 23 6491.63 -1040.17 145.468 -1279.15 8829.83 1231.44 -409.66 1301.77 7982.5 ENERGY: 23 8221.6810 12466.0677 6944.4073 126.4182 -65655.9931 5662.5188 0.0000 0.0000 0.0000 -32234.9002 0.0000 -32234.9002 -32234.9002 0.0000 14299.2381 7767.9837 329585.6008 14299.2381 7767.9837 LDB: ============= START OF LOAD BALANCING ============== 22.0321 LDB: ============== END OF LOAD BALANCING =============== 22.0322 LDB: =============== DONE WITH MIGRATION ================ 22.0332 LINE MINIMIZER BRACKET: DX 2.68518e-06 7.13989e-06 DU -1.28219 9.27597 DUDX -980844 15905.1 2.56682e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.92821e+07 TO 39282.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 24 13541.8 -888.571 -127.561 -888.571 15319.8 1181.39 -127.561 1181.39 13806.5 GPRESSURE: 24 6473.09 -1042.09 143.091 -1273.73 8760.16 1214.71 -396.654 1283.35 7948.03 ENERGY: 24 8166.2186 12435.5165 6943.3778 125.9221 -65676.4294 5618.7734 0.0000 0.0000 0.0000 -32386.6210 0.0000 -32386.6210 -32386.6210 0.0000 14222.7022 7727.0937 329585.6008 14222.7022 7727.0937 PRESSURE: 25 13480.8 -891.68 -127.407 -891.68 15228.9 1174.86 -127.407 1174.86 13732.9 GPRESSURE: 25 6455.21 -1043.07 140.986 -1267.99 8693.98 1199.32 -384.282 1266.39 7915.02 ENERGY: 25 8111.1669 12405.1358 6942.1718 125.4288 -65696.8682 5576.7968 0.0000 0.0000 0.0000 -32536.1682 0.0000 -32536.1682 -32536.1682 0.0000 14147.5579 7688.0694 329585.6008 14147.5579 7688.0694 PRESSURE: 26 13360.9 -896.058 -127.169 -896.058 15053.3 1163.47 -127.169 1163.47 13589.3 GPRESSURE: 26 6421.23 -1042.69 137.496 -1255.7 8571.14 1172.2 -361.321 1236.45 7853.14 ENERGY: 26 8002.2990 12344.8929 6939.3306 124.4501 -65737.7567 5497.7821 0.0000 0.0000 0.0000 -32829.0021 0.0000 -32829.0021 -32829.0021 0.0000 14001.1342 7615.1720 329585.6008 14001.1342 7615.1720 PRESSURE: 27 13127.6 -898.61 -126.852 -898.61 14723.4 1146.52 -126.852 1146.52 13314.8 GPRESSURE: 27 6359.36 -1034.17 133.132 -1228.07 8358.36 1130.61 -321.342 1190.16 7744.3 ENERGY: 27 7789.5308 12226.5387 6932.6646 122.5255 -65819.5429 5357.2923 0.0000 0.0000 0.0000 -33390.9910 0.0000 -33390.9910 -33390.9910 0.0000 13721.9132 7487.3372 329585.6008 13721.9132 7487.3372 PRESSURE: 28 12681.9 -884.628 -126.392 -884.628 14130.3 1129.97 -126.392 1129.97 12807.2 GPRESSURE: 28 6255.83 -994.414 131.822 -1162.23 8032.8 1084.62 -259.42 1137.35 7575.04 ENERGY: 28 7384.0605 11998.7635 6919.3375 118.8126 -65983.1809 5132.9609 0.0000 0.0000 0.0000 -34429.2459 0.0000 -34429.2459 -34429.2459 0.0000 13206.4798 7287.8910 329585.6008 13206.4798 7287.8910 PRESSURE: 29 11852.6 -807.305 -123.083 -807.305 13115.9 1136.59 -123.083 1136.59 11907.1 GPRESSURE: 29 6114.48 -858.825 147.452 -1003.01 7633.06 1080.26 -181.57 1124.19 7375.06 ENERGY: 29 6654.8805 11580.7265 6899.3963 111.9730 -66311.1903 4845.8226 0.0000 0.0000 0.0000 -36218.3914 0.0000 -36218.3914 -36218.3914 0.0000 12291.8497 7040.8693 329585.6008 12291.8497 7040.8693 PRESSURE: 30 10376.7 -537.097 -86.4496 -537.097 11492.5 1246.1 -86.4496 1246.1 10415.8 GPRESSURE: 30 6028.94 -445.569 267.909 -625.319 7422.94 1292.03 -106.745 1310.44 7379.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 5534.3755 10896.7813 6873.9157 101.0040 -66969.0002 4721.6440 0.0000 0.0000 0.0000 -38841.2797 0.0000 -38841.2797 -38841.2797 0.0000 10761.6820 6943.9145 329585.6008 10761.6820 6943.9145 PRESSURE: 31 8631 1076.13 421.599 1076.13 10531.4 2279.73 421.599 2279.73 9175.08 GPRESSURE: 31 6726.98 2115.07 2468.59 463.446 10515.1 4544.14 -218.806 3271.85 10348 ENERGY: 31 4716.0658 10108.7679 6843.1022 94.2652 -68292.9311 6932.8029 0.0000 0.0000 0.0000 -39597.9271 0.0000 -39597.9271 -39597.9271 0.0000 9445.8446 9196.7081 329585.6008 9445.8446 9196.7081 PRESSURE: 32 58058.7 -30384.8 -79426.3 -30384.8 642524 342951 -79426.3 342951 291771 GPRESSURE: 32 94317.9 -15975 -55906.2 -35581.8 681865 422566 -125347 335500 303859 ENERGY: 32 9218.6629 10512.0370 6848.5194 433.3829 -70971.0312 396933.0946 0.0000 0.0000 0.0000 352974.6655 0.0000 352974.6655 352974.6655 0.0000 330784.7288 360014.0848 329585.6008 330784.7288 360014.0848 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -756.647 392573 DUDX -1.57034e+07 1.60089e+07 4.3456e+08 PRESSURE: 33 9030.61 49.0971 80.4273 49.0971 10304.3 1597.37 80.4273 1597.37 9262.05 GPRESSURE: 33 6248.18 459.129 853.696 -66.8839 8212.21 2180.98 -78.8582 1977.19 8254.64 ENERGY: 33 4823.7605 10350.9524 6853.7689 94.0086 -67732.8377 5379.8012 0.0000 0.0000 0.0000 -40230.5461 0.0000 -40230.5461 -40230.5461 0.0000 9532.3278 7571.6744 329585.6008 9532.3278 7571.6744 LINE MINIMIZER BRACKET: DX 0.000147949 0.000108051 DU -1389.27 632.619 DUDX -1.57034e+07 -2.09986e+06 1.60089e+07 PRESSURE: 34 8936.19 138.553 109.441 138.553 10253.9 1655.3 109.441 1655.3 9200.79 GPRESSURE: 34 6292.92 600.533 972.32 -2.45877 8387.56 2353.08 -83.3075 2088.31 8425.46 ENERGY: 34 4789.3679 10311.6299 6852.1618 93.7375 -67806.6690 5511.5639 0.0000 0.0000 0.0000 -40248.2080 0.0000 -40248.2080 -40248.2080 0.0000 9463.6390 7701.9805 329585.6008 9463.6390 7701.9805 LINE MINIMIZER BRACKET: DX 1.42616e-05 9.37894e-05 DU -17.6619 650.281 DUDX -2.09986e+06 -354593 1.60089e+07 PRESSURE: 35 8879.33 202.752 130.453 202.752 10230.3 1697.11 130.453 1697.11 9167.19 GPRESSURE: 35 6325.18 702.437 1060.95 41.1027 8517.91 2481.34 -87.6381 2168.47 8550.6 ENERGY: 35 4770.0704 10287.0078 6851.1359 93.6047 -67855.2344 5607.5597 0.0000 0.0000 0.0000 -40245.8560 0.0000 -40245.8560 -40245.8560 0.0000 9425.6154 7797.8996 329585.6008 9425.6154 7797.8996 LINE MINIMIZER BRACKET: DX 1.42616e-05 9.37894e-06 DU -17.6619 2.35208 DUDX -2.09986e+06 -354593 866508 PRESSURE: 36 8919.07 156.884 115.427 156.884 10246.2 1667.21 115.427 1667.21 9190.38 GPRESSURE: 36 6302.12 629.594 997.341 10.2022 8424.42 2389.3 -84.4491 2111.17 8461 ENERGY: 36 4783.4430 10304.3174 6851.8588 93.6948 -67820.8916 5538.8761 0.0000 0.0000 0.0000 -40248.7015 0.0000 -40248.7015 -40248.7015 0.0000 9451.8826 7729.1817 329585.6008 9451.8826 7729.1817 LINE MINIMIZER BRACKET: DX 2.74681e-06 6.63213e-06 DU -0.493497 2.84558 DUDX -354593 -3434.24 866508 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.40218e+07 TO 64021.8 PRESSURE: 37 8486.94 -182.189 -158.019 -182.189 9705.6 1300.58 -158.019 1300.58 8480.06 GPRESSURE: 37 6084.55 28.4817 286.517 -137.353 7616.23 1534.04 -173.909 1369.41 7423.17 ENERGY: 37 4750.9976 10283.2757 6850.6342 91.3347 -67851.6383 4941.3548 0.0000 0.0000 0.0000 -40934.0413 0.0000 -40934.0413 -40934.0413 0.0000 8890.8644 7041.3194 329585.6008 8890.8644 7041.3194 PRESSURE: 38 8244.12 -321.56 -249.888 -321.56 9402.39 1160.33 -249.888 1160.33 8146.08 GPRESSURE: 38 5936.34 -192.978 59.4046 -217.407 7250.9 1237.95 -198.118 1113.57 7025.36 ENERGY: 38 4721.1997 10264.9408 6849.4715 89.0395 -67882.3620 4661.1607 0.0000 0.0000 0.0000 -41296.5498 0.0000 -41296.5498 -41296.5498 0.0000 8597.5288 6737.5340 329585.6008 8597.5288 6737.5340 PRESSURE: 39 7924.5 -442.689 -281.06 -442.689 9009.62 1075.83 -281.06 1075.83 7811.72 GPRESSURE: 39 5724.7 -360.919 -54.1627 -312.044 6867.88 1060.85 -188.285 967.701 6738.2 ENERGY: 39 4667.3273 10237.1276 6847.3510 84.6399 -67943.7813 4384.3797 0.0000 0.0000 0.0000 -41722.9558 0.0000 -41722.9558 -41722.9558 0.0000 8248.6116 6443.5937 329585.6008 8248.6116 6443.5937 LDB: ============= START OF LOAD BALANCING ============== 22.2993 LDB: Largest compute 3224 load 0.015280 is 10.6% of average load 0.144453 LDB: Average compute 0.004715 is 3.3% of average load 0.144453 LDB: TIME 22.3015 LOAD: AVG 0.144453 MAX 0.261301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.29 MB LDB: TIME 22.311 LOAD: AVG 0.144453 MAX 0.173315 PROXIES: TOTAL 1022 MAXPE 17 MAXPATCH 17 TorusLB MEM: 3327.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.3183 LDB: =============== DONE WITH MIGRATION ================ 22.3232 Info: useSync: 1 useProxySync: 0 PRESSURE: 40 7827.04 -340.496 383.107 -340.496 8615.3 1459.22 383.107 1459.22 8558.33 GPRESSURE: 40 6012.8 -258.569 540.763 -60.6979 6585.63 1402.24 862.526 1346.4 7667.8 Info: Initial time: 128 CPUs 0.0163292 s/step 0.188996 days/ns 3351.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 4569.1440 10220.0819 6844.0607 76.5907 -68066.3234 4767.6234 0.0000 0.0000 0.0000 -41588.8227 0.0000 -41588.8227 -41588.8227 0.0000 8333.5556 6755.4122 329585.6008 8333.5556 6755.4122 LINE MINIMIZER BRACKET: DX 3.2e-05 6.4e-05 DU -426.406 134.133 DUDX -1.7883e+07 -1.00198e+07 3.39596e+07 PRESSURE: 41 7746.35 -483.281 -223.056 -483.281 8774.56 1090.84 -223.056 1090.84 7717.58 GPRESSURE: 41 5631.86 -415.416 -33.0736 -339.528 6668.36 1045.88 -100.402 961.829 6709.37 ENERGY: 41 4626.0723 10223.7582 6845.8283 81.1903 -67994.4985 4299.4067 0.0000 0.0000 0.0000 -41918.2427 0.0000 -41918.2427 -41918.2427 0.0000 8079.4932 6336.5304 329585.6008 8079.4932 6336.5304 LINE MINIMIZER BRACKET: DX 2.64644e-05 3.75356e-05 DU -195.287 329.42 DUDX -1.00198e+07 -4.07613e+06 3.39596e+07 PRESSURE: 42 7720.8 -483.747 -190.715 -483.747 8731.56 1108.37 -190.715 1108.37 7733.45 GPRESSURE: 42 5630.38 -417.904 -8.76366 -333.686 6634.45 1058.42 -53.183 975.397 6739.48 ENERGY: 42 4616.9823 10221.9936 6845.5169 80.4379 -68005.9000 4304.8667 0.0000 0.0000 0.0000 -41936.1025 0.0000 -41936.1025 -41936.1025 0.0000 8061.9370 6334.7671 329585.6008 8061.9370 6334.7671 LINE MINIMIZER BRACKET: DX 5.95221e-06 3.15833e-05 DU -17.8598 347.28 DUDX -4.07613e+06 -1.82549e+06 3.39596e+07 PRESSURE: 43 7710.57 -481.995 -168.531 -481.995 8710.57 1121.08 -168.531 1121.08 7751.2 GPRESSURE: 43 5634.48 -417.006 9.19635 -327.524 6618.47 1068.7 -20.4202 986.221 6764.74 ENERGY: 43 4612.1739 10221.2422 6845.3565 80.0421 -68011.9480 4313.5269 0.0000 0.0000 0.0000 -41939.6065 0.0000 -41939.6065 -41939.6065 0.0000 8057.4491 6339.2294 329585.6008 8057.4491 6339.2294 LINE MINIMIZER BRACKET: DX 3.15833e-06 2.8425e-05 DU -3.50394 350.784 DUDX -1.82549e+06 -355797 3.39596e+07 PRESSURE: 44 7703.71 -478.981 -144.84 -478.981 8692.9 1135 -144.84 1135 7774.01 GPRESSURE: 44 5641.72 -414.585 29.1443 -319.723 6605.44 1080.58 14.902 998.648 6794.35 ENERGY: 44 4607.8532 10220.6748 6845.2149 79.6881 -68017.4042 4325.4661 0.0000 0.0000 0.0000 -41938.5070 0.0000 -41938.5070 -41938.5070 0.0000 8056.8709 6347.1716 329585.6008 8056.8709 6347.1716 LINE MINIMIZER BRACKET: DX 3.15833e-06 2.8425e-06 DU -3.50394 1.09942 DUDX -1.82549e+06 -355797 1.1759e+06 PRESSURE: 45 7708.71 -481.397 -163.198 -481.397 8706.23 1124.19 -163.198 1124.19 7756.03 GPRESSURE: 45 5635.88 -416.567 13.6259 -325.857 6615.23 1071.3 -12.5007 988.947 6771.19 ENERGY: 45 4611.1382 10221.0969 6845.3223 79.9571 -68013.2554 4316.0060 0.0000 0.0000 0.0000 -41939.7348 0.0000 -41939.7348 -41939.7348 0.0000 8056.9896 6340.7667 329585.6008 8056.9896 6340.7667 LINE MINIMIZER BRACKET: DX 6.80977e-07 2.16152e-06 DU -0.128346 1.22776 DUDX -355797 -8404.59 1.1759e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.74916e+07 TO 17491.6 PRESSURE: 46 7497.93 -500.168 -218.029 -500.168 8473.04 1057.56 -218.029 1057.56 7494.12 GPRESSURE: 46 5497.24 -447.369 -41.051 -371.359 6460.99 987.934 -100.801 927.739 6589.57 ENERGY: 46 4533.2193 10163.4383 6843.2637 77.3152 -68063.9280 4144.5157 0.0000 0.0000 0.0000 -42302.1758 0.0000 -42302.1758 -42302.1758 0.0000 7821.6974 6182.5985 329585.6008 7821.6974 6182.5985 PRESSURE: 47 7301.89 -509.504 -253.654 -509.504 8255.24 1008.72 -253.654 1008.72 7273.8 GPRESSURE: 47 5380.74 -468.922 -76.6409 -402.466 6322.68 923.628 -157.657 881.293 6449.61 ENERGY: 47 4458.3482 10108.0452 6841.2917 74.7913 -68114.6004 4002.6450 0.0000 0.0000 0.0000 -42629.4789 0.0000 -42629.4789 -42629.4789 0.0000 7610.3070 6051.0080 329585.6008 7610.3070 6051.0080 PRESSURE: 48 6938.78 -512.235 -293.633 -512.235 7853.12 941.148 -293.633 941.148 6904.82 GPRESSURE: 48 5189.11 -495.096 -117.537 -442.001 6082.9 827.754 -221.47 813.579 6240.73 ENERGY: 48 4318.1989 10003.8938 6837.6113 70.0850 -68215.9655 3775.8510 0.0000 0.0000 0.0000 -43210.3254 0.0000 -43210.3254 -43210.3254 0.0000 7232.2414 5837.5794 329585.6008 7232.2414 5837.5794 PRESSURE: 49 6275.95 -490.929 -326.763 -490.929 7141.36 857.904 -326.763 857.904 6296.39 GPRESSURE: 49 4893.68 -513.902 -154.523 -488.517 5713.77 695.407 -272.347 722.021 5953.94 ENERGY: 49 4079.1324 9821.0327 6831.3112 61.9520 -68418.7847 3451.4440 0.0000 0.0000 0.0000 -44173.9125 0.0000 -44173.9125 -44173.9125 0.0000 6571.2366 5520.4610 329585.6008 6571.2366 5520.4610 PRESSURE: 50 5060.5 -426.514 -359.572 -426.514 5971.83 750.391 -359.572 750.391 5256.43 GPRESSURE: 50 4476.13 -509.836 -185.036 -584.217 5311.73 504.866 -286.901 586.216 5591.47 TIMING: 50 CPU: 0.85506, 0.0162441/step Wall: 0.85506, 0.0162441/step, 0.0178234 hours remaining, 3369.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 3782.7440 9551.2708 6822.9295 50.2017 -68824.8501 3084.8074 0.0000 0.0000 0.0000 -45532.8968 0.0000 -45532.8968 -45532.8968 0.0000 5429.5883 5126.4436 329585.6008 5429.5883 5126.4436 PRESSURE: 51 2959.48 -488.108 -313.999 -488.108 4590.71 496.903 -313.999 496.903 3553.28 GPRESSURE: 51 4415.83 -819.064 123.946 -1271.79 5933.9 -55.7686 101.384 150.624 5555.73 ENERGY: 51 3979.4851 9380.3510 6823.2804 41.0774 -69639.0575 3290.7206 0.0000 0.0000 0.0000 -46124.1430 0.0000 -46124.1430 -46124.1430 0.0000 3701.1562 5301.8211 329585.6008 3701.1562 5301.8211 PRESSURE: 52 1577.38 -883.891 -1127.63 -883.891 5098.01 2254.38 -1127.63 2254.38 3634.85 GPRESSURE: 52 7452.26 228.436 -584.669 -4599.03 12666.2 1188.03 1114.87 1664.05 10143.8 ENERGY: 52 7582.2379 10290.2273 6860.0892 63.4942 -71279.4398 8635.9920 0.0000 0.0000 0.0000 -37847.3991 0.0000 -37847.3991 -37847.3991 0.0000 3436.7460 10087.4417 329585.6008 3436.7460 10087.4417 LINE MINIMIZER BRACKET: DX 0.000370298 0.000740596 DU -591.246 8276.74 DUDX -5.49421e+06 3.06134e+06 2.60032e+07 PRESSURE: 53 3566.97 -395.54 -363.173 -395.54 4863.47 609.593 -363.173 609.593 4049.5 GPRESSURE: 53 4240.32 -578.952 -106.997 -896.308 5440.25 231.54 -133.391 365.249 5423.6 ENERGY: 53 3795.9685 9382.8513 6820.5924 42.2496 -69371.2305 3052.1396 0.0000 0.0000 0.0000 -46277.4292 0.0000 -46277.4292 -46277.4292 0.0000 4159.9806 5034.7259 329585.6008 4159.9806 5034.7259 LINE MINIMIZER BRACKET: DX 0.000248614 0.000121683 DU -744.532 153.286 DUDX -5.49421e+06 -337256 3.06134e+06 PRESSURE: 54 3496.38 -399.383 -360.434 -399.383 4823.25 600.13 -360.434 600.13 3993.54 GPRESSURE: 54 4244.45 -592.161 -93.5901 -924.353 5472.97 211.171 -115.952 348.396 5428.13 ENERGY: 54 3809.8247 9380.1205 6820.7560 42.0479 -69399.5129 3066.9652 0.0000 0.0000 0.0000 -46279.7985 0.0000 -46279.7985 -46279.7985 0.0000 4104.3919 5048.5176 329585.6008 4104.3919 5048.5176 LINE MINIMIZER BRACKET: DX 1.28489e-05 0.000108835 DU -2.36935 155.655 DUDX -337256 -29025 3.06134e+06 PRESSURE: 55 3437.49 -403.414 -357.717 -403.414 4790.92 591.759 -357.717 591.759 3946.79 GPRESSURE: 55 4249.99 -604.876 -80.8023 -949.624 5503.47 192.754 -100.045 333.303 5433.45 ENERGY: 55 3822.5808 9378.2645 6820.9167 41.8919 -69423.4439 3081.1485 0.0000 0.0000 0.0000 -46278.6415 0.0000 -46278.6415 -46278.6415 0.0000 4058.3995 5062.3016 329585.6008 4058.3995 5062.3016 LINE MINIMIZER BRACKET: DX 1.28489e-05 1.08835e-05 DU -2.36935 1.15696 DUDX -337256 -29025 238722 PRESSURE: 56 3490.02 -399.781 -360.159 -399.781 4819.71 599.244 -360.159 599.244 3988.51 GPRESSURE: 56 4244.95 -593.456 -92.283 -926.996 5476.11 209.246 -114.295 346.81 5428.65 ENERGY: 56 3811.1479 9379.9014 6820.7722 42.0305 -69402.0782 3068.4135 0.0000 0.0000 0.0000 -46279.8126 0.0000 -46279.8126 -46279.8126 0.0000 4099.4133 5049.9039 329585.6008 4099.4133 5049.9039 LINE MINIMIZER BRACKET: DX 1.16713e-06 9.71633e-06 DU -0.0141071 1.17106 DUDX -29025 -615.672 238722 LINE MINIMIZER REDUCING GRADIENT FROM 2.17262e+07 TO 21726.2 PRESSURE: 57 3045.88 -354.07 -383.561 -354.07 3700.65 772.011 -383.561 772.011 3463.92 GPRESSURE: 57 4032.55 -544.147 -85.0754 -462.61 4312.39 415.306 -260.61 589.031 5082.04 ENERGY: 57 3776.9087 9282.7982 6814.6270 41.2879 -69552.7403 2607.0878 0.0000 0.0000 0.0000 -47030.0306 0.0000 -47030.0306 -47030.0306 0.0000 3403.4839 4475.6590 329585.6008 3403.4839 4475.6590 PRESSURE: 58 2626.99 -344.676 -390.356 -344.676 3159.41 748.073 -390.356 748.073 3041.36 GPRESSURE: 58 3882.1 -558.8 -35.4356 -400.212 3989.97 342.069 -250.023 544.403 4877.34 ENERGY: 58 3771.5272 9207.5258 6809.1694 41.0723 -69703.5952 2438.0101 0.0000 0.0000 0.0000 -47436.2904 0.0000 -47436.2904 -47436.2904 0.0000 2942.5869 4249.8037 329585.6008 2942.5869 4249.8037 PRESSURE: 59 1846.89 -392.543 -390.848 -392.543 2446.64 654.38 -390.848 654.38 2253.58 GPRESSURE: 59 3729.95 -722.789 182.492 -485.484 3892.6 13.4266 -161.422 382.793 4582.69 ENERGY: 59 3843.2597 9122.5848 6800.2725 42.2413 -70005.6909 2334.9444 0.0000 0.0000 0.0000 -47862.3883 0.0000 -47862.3883 -47862.3883 0.0000 2182.3702 4068.4129 329585.6008 2182.3702 4068.4129 LDB: ============= START OF LOAD BALANCING ============== 22.5554 LDB: Largest compute 136 load 0.020926 is 11.8% of average load 0.177343 LDB: Average compute 0.006076 is 3.4% of average load 0.177343 LDB: TIME 22.5576 LOAD: AVG 0.177343 MAX 0.223972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.29 MB LDB: TIME 22.5595 LOAD: AVG 0.177343 MAX 0.223972 PROXIES: TOTAL 1022 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3387.29 MB LDB: TIME 22.6024 LOAD: AVG 0.177343 MAX 0.187227 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3387.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.6071 LDB: =============== DONE WITH MIGRATION ================ 22.6105 Info: useSync: 1 useProxySync: 0 PRESSURE: 60 279.776 -616.637 -526.177 -616.637 2018.12 727.472 -526.177 727.472 655.281 GPRESSURE: 60 3623.41 -1212 752.682 -576.592 5159.96 -977.83 -269.564 479.645 3869.42 Info: Initial time: 128 CPUs 0.0117396 s/step 0.135874 days/ns 3393.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 4322.4623 9194.8888 6789.4039 51.1312 -70610.8263 2690.5405 0.0000 0.0000 0.0000 -47562.3995 0.0000 -47562.3995 -47562.3995 0.0000 984.3936 4217.5995 329585.6008 984.3936 4217.5995 LINE MINIMIZER BRACKET: DX 0.000107685 0.00021537 DU -426.098 299.989 DUDX -6.06949e+06 -1.99836e+06 4.41793e+06 PRESSURE: 61 1407.93 -459.225 -401.462 -459.225 2190.81 620.504 -401.462 620.504 1789.49 GPRESSURE: 61 3716.89 -894.287 377.703 -592.8 4093.88 -276.657 -116.94 315.248 4425.08 ENERGY: 61 3936.1719 9112.1390 6796.2462 43.9430 -70183.8672 2375.0499 0.0000 0.0000 0.0000 -47920.3172 0.0000 -47920.3172 -47920.3172 0.0000 1796.0743 4078.6158 329585.6008 1796.0743 4078.6158 LINE MINIMIZER BRACKET: DX 6.34552e-05 0.000151915 DU -57.929 357.918 DUDX -1.99836e+06 147820 4.41793e+06 PRESSURE: 62 1451.8 -451.561 -399.542 -451.561 2210.68 622.399 -399.542 622.399 1836.3 GPRESSURE: 62 3716.66 -875.595 356.918 -581.603 4065.02 -244.798 -119.891 319.634 4441.7 ENERGY: 62 3925.1620 9111.9215 6796.6118 43.7387 -70166.0579 2368.0142 0.0000 0.0000 0.0000 -47920.6097 0.0000 -47920.6097 -47920.6097 0.0000 1832.9256 4074.4617 329585.6008 1832.9256 4074.4617 LINE MINIMIZER BRACKET: DX 5.71097e-05 6.34552e-06 DU -58.2214 0.292437 DUDX -1.99836e+06 -59008.1 147820 PRESSURE: 63 1439.48 -453.693 -400.065 -453.693 2204.98 621.824 -400.065 621.824 1823.18 GPRESSURE: 63 3716.69 -880.818 362.729 -584.752 4072.94 -253.69 -119.025 318.334 4437.07 ENERGY: 63 3928.2138 9111.9548 6796.5084 43.7953 -70171.0559 2369.9251 0.0000 0.0000 0.0000 -47920.6585 0.0000 -47920.6585 -47920.6585 0.0000 1822.5442 4075.5687 329585.6008 1822.5442 4075.5687 LINE MINIMIZER BRACKET: DX 1.78145e-06 4.56408e-06 DU -0.0488012 0.341238 DUDX -59008.1 -733.556 147820 LINE MINIMIZER REDUCING GRADIENT FROM 2.18904e+07 TO 21890.4 PRESSURE: 64 668.824 -13.9845 -440.509 -13.9845 1288.14 830.41 -440.509 830.41 1223.36 GPRESSURE: 64 2933.1 -102.618 -172.225 602.857 2842.5 605.806 -287.189 677.986 3650.29 ENERGY: 64 3750.7809 9001.0141 6784.4001 46.8368 -70385.3307 1866.9702 0.0000 0.0000 0.0000 -48935.3287 0.0000 -48935.3287 -48935.3287 0.0000 1060.1081 3141.9654 329585.6008 1060.1081 3141.9654 PRESSURE: 65 217.808 229.221 -344.848 229.221 866.594 938.153 -344.848 938.153 726.565 GPRESSURE: 65 2928.21 160.871 -115.85 1295.45 2597.33 775.958 -100.517 803.638 3213.38 ENERGY: 65 3712.9974 8928.8931 6774.3265 51.7280 -70599.4271 1795.1078 0.0000 0.0000 0.0000 -49336.3742 0.0000 -49336.3742 -49336.3742 0.0000 603.6557 2912.9718 329585.6008 603.6557 2912.9718 PRESSURE: 66 -352.848 588.736 -185.973 588.736 -305.995 1049.13 -185.973 1049.13 -178.031 GPRESSURE: 66 3286.82 703.585 17.3994 1571.97 2258.8 928.659 -1.2327 1006.09 2548.36 ENERGY: 66 4123.5687 8939.0263 6761.7431 67.5517 -71027.5171 1904.2554 0.0000 0.0000 0.0000 -49231.3718 0.0000 -49231.3718 -49231.3718 0.0000 -278.9583 2697.9909 329585.6008 -278.9583 2697.9909 LINE MINIMIZER BRACKET: DX 9.73353e-05 0.000194671 DU -401.045 105.002 DUDX -5.9228e+06 -2.60789e+06 4.05932e+06 PRESSURE: 67 -51.8956 441.054 -238.646 441.054 462.355 1019.23 -238.646 1019.23 336.299 GPRESSURE: 67 3129.6 421.176 -35.8048 1700.55 2463.79 872.578 60.2937 922.033 2903.76 ENERGY: 67 3801.0278 8891.6950 6767.8753 57.2638 -70776.7292 1817.5893 0.0000 0.0000 0.0000 -49441.2781 0.0000 -49441.2781 -49441.2781 0.0000 248.9197 2832.3831 329585.6008 248.9197 2832.3831 LINE MINIMIZER BRACKET: DX 8.06538e-05 0.000114017 DU -104.904 209.906 DUDX -2.60789e+06 -28327.2 4.05932e+06 PRESSURE: 68 -83.877 466.653 -225.372 466.653 393.624 1027.65 -225.372 1027.65 282.271 GPRESSURE: 68 3160.47 456.803 -25.3596 1727.56 2442.35 882.274 73.9606 937.113 2862.74 ENERGY: 68 3822.6882 8891.0465 6767.1126 58.1596 -70801.8330 1823.1744 0.0000 0.0000 0.0000 -49439.6517 0.0000 -49439.6517 -49439.6517 0.0000 197.3393 2821.8530 329585.6008 197.3393 2821.8530 LINE MINIMIZER BRACKET: DX 8.06538e-05 1.14017e-05 DU -104.904 1.62641 DUDX -2.60789e+06 -28327.2 318964 PRESSURE: 69 -55.1553 443.699 -237.276 443.699 455.608 1020.12 -237.276 1020.12 330.876 GPRESSURE: 69 3132.74 424.787 -34.7344 1703.66 2461.68 873.594 61.8092 923.578 2899.61 ENERGY: 69 3803.0894 8891.5759 6767.7974 57.3521 -70779.2477 1818.1311 0.0000 0.0000 0.0000 -49441.3018 0.0000 -49441.3018 -49441.3018 0.0000 243.7761 2831.3427 329585.6008 243.7761 2831.3427 LINE MINIMIZER BRACKET: DX 1.14017e-06 1.02615e-05 DU -0.0237001 1.65011 DUDX -28327.2 6472.3 318964 LINE MINIMIZER REDUCING GRADIENT FROM 5.00907e+07 TO 50090.7 PRESSURE: 70 -721.963 17.5103 -393.454 17.5103 -723.01 756.725 -393.454 756.725 -80.1788 GPRESSURE: 70 1659.88 32.9491 -270.268 131.266 1434.49 614.762 -595.263 691.746 2283.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 3888.2574 8796.2820 6755.8238 63.6395 -70986.3319 1279.6875 0.0000 0.0000 0.0000 -50202.6417 0.0000 -50202.6417 -50202.6417 0.0000 -508.3839 1792.4987 329585.6008 -508.3839 1792.4987 PRESSURE: 71 -750.321 128.018 -647.987 128.018 -967.097 645.765 -647.987 645.765 -174.292 GPRESSURE: 71 1835.34 333.998 -523.194 338.474 1782.46 451.837 -927.092 418.415 2077.67 ENERGY: 71 4265.7490 8897.0351 6749.3822 71.8638 -71192.3342 1628.9141 0.0000 0.0000 0.0000 -49579.3899 0.0000 -49579.3899 -49579.3899 0.0000 -630.5700 1898.4906 329585.6008 -630.5700 1898.4906 LINE MINIMIZER BRACKET: DX 8.47771e-05 8.47771e-05 DU -761.34 623.252 DUDX -5.00907e+07 1.06559e+06 1.49175e+07 PRESSURE: 72 -695.316 10.8526 -385.355 10.8526 -681.802 761.437 -385.355 761.437 -53.5699 GPRESSURE: 72 1679.35 22.0891 -260.174 119.125 1450.41 617.386 -578.005 698.206 2326.88 ENERGY: 72 3865.9324 8797.5679 6756.7734 62.9222 -70965.6874 1275.4162 0.0000 0.0000 0.0000 -50207.0753 0.0000 -50207.0753 -50207.0753 0.0000 -476.8959 1818.8837 329585.6008 -476.8959 1818.8837 LINE MINIMIZER BRACKET: DX 7.62994e-05 8.47771e-06 DU -765.774 4.43358 DUDX -5.00907e+07 -19488.1 1.06559e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.88995e+06 TO 8889.95 PRESSURE: 73 -636.292 -31.8508 -350.316 -31.8508 -616.408 691.97 -350.316 691.97 60.2766 GPRESSURE: 73 1370.55 -13.6454 -278.925 83.6309 1153.71 518.68 -485.711 593.925 2093.85 ENERGY: 73 3634.6046 8667.6468 6750.5789 58.5089 -70933.2059 1044.3518 0.0000 0.0000 0.0000 -50777.5149 0.0000 -50777.5149 -50777.5149 0.0000 -397.4743 1539.3705 329585.6008 -397.4743 1539.3705 PRESSURE: 74 -524.363 -55.3981 -331.169 -55.3981 -512.691 640.099 -331.169 640.099 205.998 GPRESSURE: 74 1146.15 -40.8179 -284.49 56.3752 923.558 457.879 -430.425 524.853 1902.09 ENERGY: 74 3432.1465 8551.1762 6744.3109 54.4679 -70900.7750 873.8118 0.0000 0.0000 0.0000 -51244.8617 0.0000 -51244.8617 -51244.8617 0.0000 -277.0186 1323.9327 329585.6008 -277.0186 1323.9327 PRESSURE: 75 -237.05 -78.1274 -311.507 -78.1274 -257.825 560.489 -311.507 560.489 542.733 GPRESSURE: 75 817.127 -78.9706 -279.007 17.3026 566.03 383.168 -361.486 432.286 1589.61 ENERGY: 75 3112.2043 8357.1357 6730.7450 47.5092 -70835.7527 630.1682 0.0000 0.0000 0.0000 -51957.9904 0.0000 -51957.9904 -51957.9904 0.0000 15.9525 990.9215 329585.6008 15.9525 990.9215 PRESSURE: 76 379.732 -94.1601 -281.771 -94.1601 294.304 436.824 -281.771 436.824 1266.71 GPRESSURE: 76 353.277 -127.734 -232.569 -29.1533 48.8674 289.612 -240.252 295.959 1112.81 ENERGY: 76 2803.6313 8111.3358 6713.0123 38.2163 -70705.3095 341.1380 0.0000 0.0000 0.0000 -52697.9758 0.0000 -52697.9758 -52697.9758 0.0000 646.9138 504.9845 329585.6008 646.9138 504.9845 PRESSURE: 77 1596.31 -146.55 4.21279 -146.55 1405.94 223.339 4.21279 223.339 2917.39 GPRESSURE: 77 172.458 -663.239 330.336 -137.502 -387.868 76.5228 646.048 -506.39 935.864 ENERGY: 77 3503.9744 8229.8099 6703.6717 37.5758 -70442.3816 423.7484 0.0000 0.0000 0.0000 -51543.6013 0.0000 -51543.6013 -51543.6013 0.0000 1973.2152 240.1512 329585.6008 1973.2152 240.1512 LINE MINIMIZER BRACKET: DX 0.000325048 0.000650095 DU -739.985 1154.37 DUDX -3.62154e+06 -975897 4.93971e+06 PRESSURE: 78 590.583 -99.8426 -266.065 -99.8426 489.114 396.654 -266.065 396.654 1527.24 GPRESSURE: 78 225.994 -150.774 -202.519 -43.5563 -91.6089 259.406 -181.075 240.285 980.236 ENERGY: 78 2798.7010 8071.6777 6710.7441 36.4318 -70658.8703 283.2054 0.0000 0.0000 0.0000 -52758.1102 0.0000 -52758.1102 -52758.1102 0.0000 868.9776 371.5405 329585.6008 868.9776 371.5405 LINE MINIMIZER BRACKET: DX 0.000115283 0.000534812 DU -60.1344 1214.51 DUDX -975897 -65010.3 4.93971e+06 PRESSURE: 79 686.479 -103.01 -256.727 -103.01 578.948 378.286 -256.727 378.286 1649.24 GPRESSURE: 79 174.03 -165.064 -184.554 -50.6133 -149.359 244.946 -147.516 209.813 926.578 ENERGY: 79 2814.9773 8062.3962 6709.8031 35.8691 -70637.3162 264.1507 0.0000 0.0000 0.0000 -52750.1198 0.0000 -52750.1198 -52750.1198 0.0000 971.5569 317.0832 329585.6008 971.5569 317.0832 LDB: ============= START OF LOAD BALANCING ============== 22.8418 LDB: Largest compute 136 load 0.021280 is 11.8% of average load 0.180258 LDB: Average compute 0.006106 is 3.4% of average load 0.180258 LDB: TIME 22.8447 LOAD: AVG 0.180258 MAX 0.201474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3393.29 MB LDB: TIME 22.8461 LOAD: AVG 0.180258 MAX 0.201474 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3393.29 MB LDB: TIME 22.8568 LOAD: AVG 0.180258 MAX 0.190304 PROXIES: TOTAL 1151 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3393.29 MB LDB: ============== END OF LOAD BALANCING =============== 22.8593 LDB: =============== DONE WITH MIGRATION ================ 22.862 LINE MINIMIZER BRACKET: DX 0.000115283 5.34812e-05 DU -60.1344 7.9904 DUDX -975897 -65010.3 365472 Info: useSync: 1 useProxySync: 0 PRESSURE: 80 605.183 -100.28 -264.745 -100.28 502.756 393.86 -264.745 393.86 1545.68 GPRESSURE: 80 217.792 -152.74 -199.983 -44.5871 -100.671 257.24 -176.276 235.898 971.758 Info: Benchmark time: 128 CPUs 0.0113167 s/step 0.130981 days/ns 3399.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2800.4104 8069.8959 6710.5984 36.3358 -70655.6028 279.9869 0.0000 0.0000 0.0000 -52758.3754 0.0000 -52758.3754 -52758.3754 0.0000 884.5385 362.9599 329585.6008 884.5385 362.9599 LINE MINIMIZER BRACKET: DX 8.10766e-06 4.53735e-05 DU -0.265184 8.25559 DUDX -65010.3 -182.301 365472 LINE MINIMIZER REDUCING GRADIENT FROM 4.09251e+06 TO 4092.51 PRESSURE: 81 358.4 -136.205 -323.968 -136.205 345.309 377.784 -323.968 377.784 1338.72 GPRESSURE: 81 -124.135 -152.615 -256.402 -94.4372 -409.982 265.844 -290.275 287.782 631.907 ENERGY: 81 2511.7229 7826.6132 6701.3888 32.8741 -70810.5848 105.9643 0.0000 0.0000 0.0000 -53632.0216 0.0000 -53632.0216 -53632.0216 0.0000 680.8104 32.5967 329585.6008 680.8104 32.5967 PRESSURE: 82 106.399 -185.712 -360.965 -185.712 179.987 358.238 -360.965 358.238 1134.15 GPRESSURE: 82 -401.297 -188.179 -279.978 -166.537 -641.897 256.077 -348.473 303.668 351.559 ENERGY: 82 2382.1760 7657.0868 6693.4142 31.5175 -70965.3934 1.8624 0.0000 0.0000 0.0000 -54199.3365 0.0000 -54199.3365 -54199.3365 0.0000 473.5127 -230.5448 329585.6008 473.5127 -230.5448 PRESSURE: 83 -392.15 -282.898 -407.75 -282.898 -224.833 318.878 -407.75 318.878 659.259 GPRESSURE: 83 -767.503 -234.998 -314.539 -297.039 -965.694 200.822 -429.599 318.693 -140.105 ENERGY: 83 2596.1926 7550.5796 6682.9351 40.1058 -71274.1433 -37.3768 0.0000 0.0000 0.0000 -54441.7071 0.0000 -54441.7071 -54441.7071 0.0000 14.0921 -624.4340 329585.6008 14.0921 -624.4340 PRESSURE: 84 6008.04 2728.99 566.456 2728.99 1043.36 724.422 566.456 724.422 -299.574 GPRESSURE: 84 11670.4 8075.83 -2436.23 5286.12 3849.47 -1135.4 1184.08 1473.18 -967.193 ENERGY: 84 4809.9622 8182.7018 6688.4855 117.7711 -71888.1747 4493.2865 0.0000 0.0000 0.0000 -47595.9675 0.0000 -47595.9675 -47595.9675 0.0000 2250.6083 4850.9056 329585.6008 2250.6083 4850.9056 LINE MINIMIZER BRACKET: DX 0.000588696 0.00117739 DU -242.371 6845.74 DUDX -1.42835e+06 656643 2.12308e+07 PRESSURE: 85 -248.405 -258.43 -396.523 -258.43 -92.3376 330.478 -396.523 330.478 815.871 GPRESSURE: 85 -694.21 -236.786 -300.72 -267.845 -890.503 224.071 -406.903 313.446 3.56793 ENERGY: 85 2464.0550 7549.5424 6685.2519 35.4271 -71179.3525 -53.1336 0.0000 0.0000 0.0000 -54498.2098 0.0000 -54498.2098 -54498.2098 0.0000 158.3760 -527.0486 329585.6008 158.3760 -527.0486 LINE MINIMIZER BRACKET: DX 0.00040778 0.000180916 DU -298.873 56.5027 DUDX -1.42835e+06 -22157.1 656643 PRESSURE: 86 -263.573 -261.304 -397.79 -261.304 -105.479 329.303 -397.79 329.303 800.627 GPRESSURE: 86 -703.742 -237.734 -301.839 -271.561 -899.343 222.09 -409.275 313.918 -11.0898 ENERGY: 86 2474.6462 7548.2807 6684.9822 35.8046 -71188.8496 -52.8973 0.0000 0.0000 0.0000 -54498.0332 0.0000 -54498.0332 -54498.0332 0.0000 143.8585 -538.0583 329585.6008 143.8585 -538.0583 LINE MINIMIZER BRACKET: DX 0.00040778 1.80916e-05 DU -298.873 0.176548 DUDX -1.42835e+06 -22157.1 43306 PRESSURE: 87 -253.682 -259.426 -396.962 -259.426 -96.8913 330.072 -396.962 330.072 810.588 GPRESSURE: 87 -697.563 -237.126 -301.098 -269.139 -893.597 223.393 -407.724 313.611 -1.52906 ENERGY: 87 2467.6650 7549.0702 6685.1573 35.5559 -71182.6489 -53.0819 0.0000 0.0000 0.0000 -54498.2823 0.0000 -54498.2823 -54498.2823 0.0000 153.3382 -530.8963 329585.6008 153.3382 -530.8963 LINE MINIMIZER BRACKET: DX 6.27995e-06 1.18117e-05 DU -0.0725672 0.249115 DUDX -22157.1 518.278 43306 LINE MINIMIZER REDUCING GRADIENT FROM 3.8371e+06 TO 3837.1 PRESSURE: 88 -1292.54 -200.406 -350.137 -200.406 -1078.5 285.552 -350.137 285.552 -125.746 GPRESSURE: 88 -1028.15 -154.522 -349.614 -197.544 -1156.78 178.843 -382.515 274.146 -243.161 ENERGY: 88 2447.8039 7263.1126 6666.4802 41.1286 -71716.4598 -164.5722 0.0000 0.0000 0.0000 -55462.5067 0.0000 -55462.5067 -55462.5067 0.0000 -832.2598 -809.3634 329585.6008 -832.2598 -809.3634 PRESSURE: 89 -2368.02 -131.353 -291.266 -131.353 -2123.51 255.488 -291.266 255.488 -1149.15 GPRESSURE: 89 -1231.73 -39.6437 -398.548 -83.2594 -1313.04 141.421 -346.365 258.481 -451.242 ENERGY: 89 2774.3473 7154.7443 6655.7749 52.1792 -72250.4478 -143.9731 0.0000 0.0000 0.0000 -55757.3752 0.0000 -55757.3752 -55757.3752 0.0000 -1880.2274 -998.6712 329585.6008 -1880.2274 -998.6712 PRESSURE: 90 -4506.41 -28.496 -152.484 -28.496 -3918.53 341.111 -152.484 341.111 -3319.44 GPRESSURE: 90 -1067.42 317.853 -617.006 323.681 -712.48 212.943 -274.478 400.803 -600.881 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 4519.8321 7470.0578 6657.8035 82.4188 -73318.7002 590.4073 0.0000 0.0000 0.0000 -53998.1808 0.0000 -53998.1808 -53998.1808 0.0000 -3914.7926 -793.5925 329585.6008 -3914.7926 -793.5925 LINE MINIMIZER BRACKET: DX 0.000453679 0.000907358 DU -294.869 1759.19 DUDX -1.40231e+06 125449 4.07282e+06 PRESSURE: 91 -2259.35 -138.661 -297.681 -138.661 -2018.02 257.523 -297.681 257.523 -1043.29 GPRESSURE: 91 -1217.93 -53.0577 -393.08 -97.226 -1304.73 144.636 -350.307 258.574 -432.307 ENERGY: 91 2725.7192 7157.6123 6656.4840 50.8933 -72197.0483 -153.0956 0.0000 0.0000 0.0000 -55759.4351 0.0000 -55759.4351 -55759.4351 0.0000 -1773.5529 -984.9873 329585.6008 -1773.5529 -984.9873 LINE MINIMIZER BRACKET: DX 0.000408311 4.53679e-05 DU -296.928 2.05988 DUDX -1.40231e+06 -34135.2 125449 PRESSURE: 92 -2282.65 -137.107 -296.307 -137.107 -2040.64 257.083 -296.307 257.083 -1065.93 GPRESSURE: 92 -1221.02 -50.2296 -394.227 -94.2894 -1306.66 143.952 -349.46 258.542 -436.402 ENERGY: 92 2735.8512 7156.8478 6656.3250 51.1665 -72208.4959 -151.2863 0.0000 0.0000 0.0000 -55759.5917 0.0000 -55759.5917 -55759.5917 0.0000 -1796.4086 -988.0270 329585.6008 -1796.4086 -988.0270 LINE MINIMIZER BRACKET: DX 9.73512e-06 3.56328e-05 DU -0.156571 2.21645 DUDX -34135.2 -51.0637 125449 LINE MINIMIZER REDUCING GRADIENT FROM 4.54703e+06 TO 4547.03 PRESSURE: 93 -3130.19 -172.225 -323.76 -172.225 -2669.02 300.274 -323.76 300.274 -1759.56 GPRESSURE: 93 -1751.08 -195.216 -401.957 -169.792 -1565.32 263.635 -388.718 305.878 -649.84 ENERGY: 93 2778.3480 6851.7446 6641.1125 54.0517 -72646.7278 -321.6534 0.0000 0.0000 0.0000 -56643.1243 0.0000 -56643.1243 -56643.1243 0.0000 -2519.5932 -1322.0828 329585.6008 -2519.5932 -1322.0828 PRESSURE: 94 -3799.35 58.9157 -335.038 58.9157 -2798.18 429.467 -335.038 429.467 -2496.42 GPRESSURE: 94 -1726.47 62.328 -504.952 334.501 -1088.22 330.4 -386.445 447.348 -791.877 ENERGY: 94 3084.3254 6745.4083 6636.6491 59.5014 -73085.1497 -16.2604 0.0000 0.0000 0.0000 -56575.5258 0.0000 -56575.5258 -56575.5258 0.0000 -3031.3180 -1202.1866 329585.6008 -3031.3180 -1202.1866 LINE MINIMIZER BRACKET: DX 0.000373491 0.000373491 DU -883.533 67.5985 DUDX -4.54703e+06 -1.14171e+06 1.86413e+06 PRESSURE: 95 -3428.43 -110.066 -326.369 -110.066 -2834.83 340.246 -326.369 340.246 -2076.04 GPRESSURE: 95 -1790.73 -126.571 -432.838 -46.9305 -1491.15 301.415 -388.292 352.826 -724.9 ENERGY: 95 2878.8080 6781.4496 6637.9033 56.0928 -72835.9462 -263.9890 0.0000 0.0000 0.0000 -56745.6816 0.0000 -56745.6816 -56745.6816 0.0000 -2779.7645 -1335.5940 329585.6008 -2779.7645 -1335.5940 LINE MINIMIZER BRACKET: DX 0.000161192 0.000212299 DU -102.557 170.156 DUDX -1.14171e+06 -95594.8 1.86413e+06 PRESSURE: 96 -3467.03 -98.5689 -326.885 -98.5689 -2848.19 346.856 -326.885 346.856 -2118.15 GPRESSURE: 96 -1791.05 -113.611 -438.128 -22.9095 -1470.45 305.811 -388.212 360.22 -733.514 ENERGY: 96 2895.6669 6774.9403 6637.6369 56.3963 -72860.8596 -249.8333 0.0000 0.0000 0.0000 -56746.0524 0.0000 -56746.0524 -56746.0524 0.0000 -2811.1235 -1331.6726 329585.6008 -2811.1235 -1331.6726 LINE MINIMIZER BRACKET: DX 2.12299e-05 0.000191069 DU -0.37081 170.527 DUDX -95594.8 61398.2 1.86413e+06 PRESSURE: 97 -3452.03 -103.147 -326.67 -103.147 -2843.31 344.253 -326.67 344.253 -2101.75 GPRESSURE: 97 -1791.08 -118.773 -436.021 -32.524 -1478.9 304.14 -388.238 357.316 -730.2 ENERGY: 97 2889.0050 6777.3979 6637.7365 56.2772 -72851.1645 -255.5597 0.0000 0.0000 0.0000 -56746.3076 0.0000 -56746.3076 -56746.3076 0.0000 -2799.0298 -1333.3924 329585.6008 -2799.0298 -1333.3924 LINE MINIMIZER BRACKET: DX 1.29659e-05 8.264e-06 DU -0.626015 0.255205 DUDX -95594.8 -435.91 61398.2 LINE MINIMIZER REDUCING GRADIENT FROM 4.43822e+06 TO 4438.22 PRESSURE: 98 -3418.23 -190.407 -324.655 -190.407 -2889.09 327.511 -324.655 327.511 -2114.33 GPRESSURE: 98 -1947.49 -197.258 -395.669 -208.944 -1668.07 353.718 -396.853 351.9 -858.356 ENERGY: 98 2779.1748 6585.5679 6629.4054 54.6021 -72937.1257 -416.7777 0.0000 0.0000 0.0000 -57305.1531 0.0000 -57305.1531 -57305.1531 0.0000 -2807.2181 -1491.3072 329585.6008 -2807.2181 -1491.3072 PRESSURE: 99 -3383.34 -234.277 -320.124 -234.277 -2837.61 312.129 -320.124 312.129 -2155.66 GPRESSURE: 99 -2025.81 -230.67 -367.954 -280.665 -1701.1 373.758 -391.006 347.361 -978.49 ENERGY: 99 2744.0992 6454.2129 6624.1380 56.5492 -73023.0517 -486.7733 0.0000 0.0000 0.0000 -57630.8258 0.0000 -57630.8258 -57630.8258 0.0000 -2792.2018 -1568.4679 329585.6008 -2792.2018 -1568.4679 PRESSURE: 100 -3341.12 -413.03 -296.133 -413.03 -2465.82 193.914 -296.133 193.914 -2309.78 GPRESSURE: 100 -1997.28 -447.505 -302.924 -640.053 -1215.38 331.16 -306.496 218.687 -1178.13 Info: Benchmark time: 128 CPUs 0.0108066 s/step 0.125076 days/ns 3405.29 MB memory TIMING: 100 CPU: 1.49383, 0.0127754/step Wall: 1.49383, 0.0127754/step, 0.01384 hours remaining, 3405.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 2913.4833 6371.8490 6622.9577 73.9134 -73194.8451 -366.7784 0.0000 0.0000 0.0000 -57579.4200 0.0000 -57579.4200 -57579.4200 0.0000 -2705.5715 -1463.5961 329585.6008 -2705.5715 -1463.5961 LINE MINIMIZER BRACKET: DX 0.000175598 0.000351196 DU -325.673 51.4058 DUDX -2.46617e+06 -1.25517e+06 1.96538e+06 PRESSURE: 101 -3364.24 -280.759 -315.082 -280.759 -2745.9 283.814 -315.082 283.814 -2215.55 GPRESSURE: 101 -2056.12 -275.69 -344.123 -360.195 -1626.48 374.272 -374.192 324.813 -1076.66 ENERGY: 101 2778.9123 6387.7264 6622.1520 61.9059 -73099.9847 -490.7962 0.0000 0.0000 0.0000 -57740.0843 0.0000 -57740.0843 -57740.0843 0.0000 -2775.2274 -1586.4214 329585.6008 -2775.2274 -1586.4214 LINE MINIMIZER BRACKET: DX 0.000157259 0.000193937 DU -109.259 160.664 DUDX -1.25517e+06 -101478 1.96538e+06 PRESSURE: 102 -3362.48 -288.64 -314.13 -288.64 -2729.68 278.447 -314.13 278.447 -2224.21 GPRESSURE: 102 -2056.55 -284.583 -340.86 -375.03 -1606.94 372.764 -370.661 319.508 -1087.98 ENERGY: 102 2787.7147 6382.8620 6622.0781 62.8275 -73109.4712 -486.5152 0.0000 0.0000 0.0000 -57740.5040 0.0000 -57740.5040 -57740.5040 0.0000 -2772.1229 -1583.8202 329585.6008 -2772.1229 -1583.8202 LINE MINIMIZER BRACKET: DX 1.93937e-05 0.000174543 DU -0.419705 161.084 DUDX -101478 59167.5 1.96538e+06 PRESSURE: 103 -3363.13 -285.69 -314.491 -285.69 -2735.81 280.47 -314.491 280.47 -2221.01 GPRESSURE: 103 -2056.52 -281.219 -342.067 -369.419 -1614.46 373.362 -372.005 321.533 -1083.86 ENERGY: 103 2784.3749 6384.5581 6622.1010 62.4832 -73106.0079 -488.2313 0.0000 0.0000 0.0000 -57740.7221 0.0000 -57740.7221 -57740.7221 0.0000 -2773.3191 -1584.9459 329585.6008 -2773.3191 -1584.9459 LINE MINIMIZER BRACKET: DX 1.22938e-05 7.09995e-06 DU -0.637753 0.218048 DUDX -101478 -350.803 59167.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.87922e+06 TO 2879.22 PRESSURE: 104 -2956.89 -323.442 -273.27 -323.442 -2334.22 216.973 -273.27 216.973 -1960.55 GPRESSURE: 104 -2024.25 -320.414 -277.671 -432.404 -1548.39 308.771 -310.948 263.392 -1193.64 ENERGY: 104 2591.5966 6200.0787 6615.9019 61.4491 -73081.5653 -536.9897 0.0000 0.0000 0.0000 -58149.5287 0.0000 -58149.5287 -58149.5287 0.0000 -2417.2184 -1588.7586 329585.6008 -2417.2184 -1588.7586 PRESSURE: 105 -2560.23 -384.732 -230.679 -384.732 -1866.09 159.904 -230.679 159.904 -1704.98 GPRESSURE: 105 -1956.66 -394.041 -212.952 -551.949 -1349.43 261.996 -238.473 209.992 -1277.88 ENERGY: 105 2452.1553 6056.1374 6611.3421 63.4779 -73057.0347 -520.5527 0.0000 0.0000 0.0000 -58394.4746 0.0000 -58394.4746 -58394.4746 0.0000 -2043.7675 -1527.9916 329585.6008 -2043.7675 -1527.9916 PRESSURE: 106 -1761.83 -659.414 -126.389 -659.414 -462.251 54.3835 -126.389 54.3835 -1204.13 GPRESSURE: 106 -1612.41 -778.374 -69.4778 -1163.29 -82.1215 218.995 2.36176 125.399 -1369.15 ENERGY: 106 2336.5850 5885.2715 6607.3678 76.1268 -73007.6128 -171.2465 0.0000 0.0000 0.0000 -58273.5082 0.0000 -58273.5082 -58273.5082 0.0000 -1142.7380 -1021.2284 329585.6008 -1142.7380 -1021.2284 LINE MINIMIZER BRACKET: DX 0.000195104 0.000390208 DU -244.946 120.966 DUDX -1.68635e+06 -805440 1.67144e+06 PRESSURE: 107 -2276.56 -452.336 -197.09 -452.336 -1459.34 119.965 -197.09 119.965 -1523.99 GPRESSURE: 107 -1875.12 -483.019 -164.127 -694.577 -1074.65 236.827 -171.807 173.041 -1324.21 ENERGY: 107 2384.9794 5977.1401 6609.2125 66.8109 -73039.2477 -456.2956 0.0000 0.0000 0.0000 -58457.4004 0.0000 -58457.4004 -58457.4004 0.0000 -1753.2964 -1424.6620 329585.6008 -1753.2964 -1424.6620 LINE MINIMIZER BRACKET: DX 0.000140881 0.000249328 DU -62.9258 183.892 DUDX -805440 -68545.9 1.67144e+06 PRESSURE: 108 -2226.16 -467.164 -190.727 -467.164 -1378.55 113.007 -190.727 113.007 -1492.2 GPRESSURE: 108 -1856.74 -503.246 -155.169 -726.764 -1009.72 233.243 -158.06 166.861 -1331.06 ENERGY: 108 2376.0543 5965.2767 6608.9502 67.5549 -73036.0751 -439.0639 0.0000 0.0000 0.0000 -58457.3029 0.0000 -58457.3029 -58457.3029 0.0000 -1698.9661 -1399.1752 329585.6008 -1698.9661 -1399.1752 LINE MINIMIZER BRACKET: DX 0.000140881 2.49328e-05 DU -62.9258 0.097469 DUDX -805440 -68545.9 75449.1 PRESSURE: 109 -2252.71 -459.233 -194.102 -459.233 -1421.54 116.685 -194.102 116.685 -1508.96 GPRESSURE: 109 -1866.57 -492.398 -159.908 -709.506 -1044.68 235.11 -165.396 170.113 -1327.52 ENERGY: 109 2380.6458 5971.4507 6609.0842 67.1573 -73037.7533 -448.3925 0.0000 0.0000 0.0000 -58457.8078 0.0000 -58457.8078 -58457.8078 0.0000 -1727.7357 -1412.9240 329585.6008 -1727.7357 -1412.9240 LINE MINIMIZER BRACKET: DX 1.17938e-05 1.3139e-05 DU -0.407403 0.504872 DUDX -68545.9 -1029.5 75449.1 LINE MINIMIZER REDUCING GRADIENT FROM 8.02684e+06 TO 8026.84 PRESSURE: 110 -1892.11 -279.248 -192.323 -279.248 -1538.68 218.427 -192.323 218.427 -1221.82 GPRESSURE: 110 -2074.92 -159.697 -130.421 -210.358 -1819.8 309.483 -223.618 341.909 -1446.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2267.2113 5817.3189 6601.4041 67.1863 -73032.1921 -732.0816 0.0000 0.0000 0.0000 -59011.1532 0.0000 -59011.1532 -59011.1532 0.0000 -1550.8684 -1780.3093 329585.6008 -1550.8684 -1780.3093 PRESSURE: 111 -1499.02 -276.192 -150.489 -276.192 -1230.97 223.4 -150.489 223.4 -937.985 GPRESSURE: 111 -2060.5 -117.397 -64.9776 -177.765 -1840.43 313.67 -181.029 358.688 -1524.99 ENERGY: 111 2291.1492 5755.4885 6597.2748 69.6677 -73026.8627 -734.5137 0.0000 0.0000 0.0000 -59047.7961 0.0000 -59047.7961 -59047.7961 0.0000 -1222.6583 -1808.6440 329585.6008 -1222.6583 -1808.6440 PRESSURE: 112 -829.283 -243.386 -75.8886 -243.386 -603.475 279.204 -75.8886 279.204 -455.919 GPRESSURE: 112 -1899.94 15.3833 43.2988 -69.2703 -1613.96 402.528 -135.445 463.114 -1615.56 ENERGY: 112 2673.8430 5941.5021 6602.1225 76.3761 -73016.1266 -509.8515 0.0000 0.0000 0.0000 -58232.1344 0.0000 -58232.1344 -58232.1344 0.0000 -629.5586 -1709.8218 329585.6008 -629.5586 -1709.8218 LINE MINIMIZER BRACKET: DX 0.000171989 0.000343978 DU -36.643 815.662 DUDX -1.15841e+06 658018 4.2749e+06 PRESSURE: 113 -1642.56 -277.628 -165.905 -277.628 -1348.72 220.769 -165.905 220.769 -1041.56 GPRESSURE: 113 -2071.19 -132.386 -89.3213 -188.258 -1844.78 309.571 -196.074 351.521 -1497.02 ENERGY: 113 2267.4699 5767.5774 6598.1573 68.5613 -73028.8721 -742.8258 0.0000 0.0000 0.0000 -59069.9321 0.0000 -59069.9321 -59069.9321 0.0000 -1344.2826 -1804.3297 329585.6008 -1344.2826 -1804.3297 LINE MINIMIZER BRACKET: DX 0.000107028 6.49612e-05 DU -58.7789 22.1359 DUDX -1.15841e+06 19084.7 658018 PRESSURE: 114 -1666.83 -277.704 -168.5 -277.704 -1368.15 220.491 -168.5 220.491 -1059.04 GPRESSURE: 114 -2072.41 -134.787 -93.4102 -189.933 -1844.41 309.258 -198.669 350.547 -1492.19 ENERGY: 114 2265.2009 5770.8963 6598.3882 68.3947 -73029.1969 -743.2278 0.0000 0.0000 0.0000 -59069.5446 0.0000 -59069.5446 -59069.5446 0.0000 -1364.6758 -1803.0029 329585.6008 -1364.6758 -1803.0029 LINE MINIMIZER BRACKET: DX 1.07028e-05 6.49612e-05 DU -0.387458 22.1359 DUDX -89628.6 19084.7 658018 PRESSURE: 115 -1646.74 -277.652 -166.355 -277.652 -1352.08 220.723 -166.355 220.723 -1044.55 GPRESSURE: 115 -2071.41 -132.808 -90.0296 -188.555 -1844.75 309.515 -196.522 351.354 -1496.17 ENERGY: 115 2267.0442 5768.1236 6598.1954 68.5322 -73028.9224 -742.9154 0.0000 0.0000 0.0000 -59069.9424 0.0000 -59069.9424 -59069.9424 0.0000 -1347.7889 -1804.1072 329585.6008 -1347.7889 -1804.1072 LINE MINIMIZER BRACKET: DX 8.85549e-06 1.84729e-06 DU -0.397737 0.0102796 DUDX -89628.6 404.946 19084.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.53777e+06 TO 2537.77 PRESSURE: 116 -1837.39 -297.275 -156.016 -297.275 -1727.04 190.594 -156.016 190.594 -1213.38 GPRESSURE: 116 -2179.68 -172.676 -103.601 -253.589 -2217.49 236.429 -219.195 260.869 -1564.42 ENERGY: 116 2182.5513 5670.9400 6588.8474 56.3810 -73176.1031 -891.4878 0.0000 0.0000 0.0000 -59568.8711 0.0000 -59568.8711 -59568.8711 0.0000 -1592.6039 -1987.1961 329585.6008 -1592.6039 -1987.1961 PRESSURE: 117 -2046.12 -301.658 -145.979 -301.658 -2013.27 203.982 -145.979 203.982 -1374.76 GPRESSURE: 117 -2274.83 -186.593 -119.67 -268.289 -2382.6 221.368 -226.055 249.857 -1601.24 ENERGY: 117 2172.9231 5615.2746 6581.5984 47.0836 -73323.1864 -965.7179 0.0000 0.0000 0.0000 -59872.0247 0.0000 -59872.0247 -59872.0247 0.0000 -1811.3826 -2086.2225 329585.6008 -1811.3826 -2086.2225 PRESSURE: 118 -2529.36 -296.83 -139.328 -296.83 -2586.79 256.078 -139.328 256.078 -1743.52 GPRESSURE: 118 -2445.21 -190.213 -169.867 -272.163 -2577.86 224.522 -254.1 258.883 -1649.93 ENERGY: 118 2384.9213 5624.9702 6573.8106 36.4913 -73617.5989 -1025.6984 0.0000 0.0000 0.0000 -60023.1038 0.0000 -60023.1038 -60023.1038 0.0000 -2286.5577 -2224.3345 329585.6008 -2286.5577 -2224.3345 PRESSURE: 119 -3567.25 -619.741 -147.698 -619.741 -3201.84 354.137 -147.698 354.137 -2639.4 GPRESSURE: 119 -2399.84 -843.292 -168.754 -862.618 -1244.8 -29.556 -306.879 164.527 -1543.92 ENERGY: 119 3785.1029 6073.9267 6586.4383 45.5439 -74206.3204 -492.1806 0.0000 0.0000 0.0000 -58207.4893 0.0000 -58207.4893 -58207.4893 0.0000 -3136.1609 -1729.5196 329585.6008 -3136.1609 -1729.5196 LINE MINIMIZER BRACKET: DX 0.000530713 0.00106143 DU -151.079 1815.61 DUDX -843895 271088 4.45485e+06 PRESSURE: 120 -2403.42 -298.602 -139.076 -298.602 -2442.96 241.179 -139.076 241.179 -1647 GPRESSURE: 120 -2406.1 -190.854 -155.494 -272.182 -2540.85 221.372 -244.812 254.711 -1640.64 Info: Benchmark time: 128 CPUs 0.0107692 s/step 0.124644 days/ns 3405.29 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 2304.2365 5608.1323 6574.7994 38.1176 -73545.8361 -1020.0531 0.0000 0.0000 0.0000 -60040.6033 0.0000 -60040.6033 -60040.6033 0.0000 -2164.4595 -2195.8638 329585.6008 -2164.4595 -2195.8638 LINE MINIMIZER BRACKET: DX 0.000401278 0.000129435 DU -168.579 17.4994 DUDX -843895 -262.111 271088 LINE MINIMIZER REDUCING GRADIENT FROM 1.44456e+06 TO 1444.56 PRESSURE: 121 -2845.36 -287.099 -190.342 -287.099 -2959.08 248.43 -190.342 248.43 -2187.55 GPRESSURE: 121 -2560.62 -215.242 -231.418 -276.557 -2717.23 208.707 -292.387 238.137 -1871.9 ENERGY: 121 2268.1250 5472.9958 6560.3276 38.1219 -73813.8261 -1111.6869 0.0000 0.0000 0.0000 -60585.9427 0.0000 -60585.9427 -60585.9427 0.0000 -2663.9963 -2383.2514 329585.6008 -2663.9963 -2383.2514 PRESSURE: 122 -3348.06 -263.807 -259.116 -263.807 -3501.94 273.738 -259.116 273.738 -2788.11 GPRESSURE: 122 -2706.43 -224.883 -319.726 -268.369 -2858.74 213.103 -358.637 236.977 -2107.17 ENERGY: 122 2454.5119 5430.0765 6549.2284 44.2627 -74082.0121 -1160.5860 0.0000 0.0000 0.0000 -60764.5186 0.0000 -60764.5186 -60764.5186 0.0000 -3212.7023 -2557.4486 329585.6008 -3212.7023 -2557.4486 PRESSURE: 123 -4535.25 -202.901 -450.649 -202.901 -4638.39 357.822 -450.649 357.822 -4131.9 GPRESSURE: 123 -2981.67 -236.567 -529.883 -254.666 -2976.81 239.708 -545.282 258.067 -2541.56 ENERGY: 123 3495.0628 5632.9786 6538.5100 83.3656 -74618.5745 -1104.1114 0.0000 0.0000 0.0000 -59972.7689 0.0000 -59972.7689 -59972.7689 0.0000 -4435.1785 -2833.3466 329585.6008 -4435.1785 -2833.3466 LINE MINIMIZER BRACKET: DX 0.000515785 0.00103157 DU -178.576 791.75 DUDX -703952 14800 1.55339e+06 PRESSURE: 124 -3295.01 -266.516 -251.423 -266.516 -3446.41 270.509 -251.423 270.509 -2725.46 GPRESSURE: 124 -2692.09 -224.344 -310.341 -269.486 -2846.16 212.053 -351.208 236.503 -2083.59 ENERGY: 124 2425.8734 5430.0754 6550.1772 43.3102 -74055.1728 -1157.6469 0.0000 0.0000 0.0000 -60763.3835 0.0000 -60763.3835 -60763.3835 0.0000 -3155.6283 -2540.6159 329585.6008 -3155.6283 -2540.6159 LINE MINIMIZER BRACKET: DX 5.15785e-05 0.00103157 DU -1.13515 791.75 DUDX -58008.4 14800 1.55339e+06 PRESSURE: 125 -3337.34 -264.36 -257.571 -264.36 -3490.76 273.086 -257.571 273.086 -2775.45 GPRESSURE: 125 -2703.55 -224.782 -317.846 -268.601 -2856.24 212.891 -357.146 236.879 -2102.42 ENERGY: 125 2448.5760 5429.9987 6549.4162 44.0645 -74076.6087 -1160.0313 0.0000 0.0000 0.0000 -60764.5846 0.0000 -60764.5846 -60764.5846 0.0000 -3201.1815 -2554.0682 329585.6008 -3201.1815 -2554.0682 LINE MINIMIZER BRACKET: DX 4.1209e-05 1.03695e-05 DU -1.20112 0.0659767 DUDX -58008.4 142.444 14800 LINE MINIMIZER REDUCING GRADIENT FROM 1.69844e+06 TO 1698.44 PRESSURE: 126 -3418.71 -296.034 -203.245 -296.034 -3591.93 191.864 -203.245 191.864 -2772.3 GPRESSURE: 126 -2809.32 -268.095 -251.383 -301.032 -2985.99 143.896 -280.795 161.941 -2106.94 ENERGY: 126 2336.9213 5266.1012 6535.2522 36.9685 -74237.2539 -1221.9610 0.0000 0.0000 0.0000 -61283.9719 0.0000 -61283.9719 -61283.9719 0.0000 -3260.9770 -2634.0811 329585.6008 -3260.9770 -2634.0811 PRESSURE: 127 -3553.36 -321.246 -163.606 -321.246 -3718.42 117.189 -163.606 117.189 -2806.3 GPRESSURE: 127 -2913.7 -304.813 -197.378 -324.992 -3084.15 75.1958 -225.085 88.4932 -2081.55 ENERGY: 127 2370.0215 5175.0746 6526.2015 33.5606 -74397.8867 -1240.6521 0.0000 0.0000 0.0000 -61533.6807 0.0000 -61533.6807 -61533.6807 0.0000 -3359.3574 -2693.1347 329585.6008 -3359.3574 -2693.1347 PRESSURE: 128 -3956.64 -372.25 -80.6646 -372.25 -3932.14 -124.203 -80.6646 -124.203 -2615.74 GPRESSURE: 128 -3112.87 -398.852 42.2353 -291.136 -3017.94 -557.377 -244.257 -258.517 -969.599 ENERGY: 128 2816.6850 5202.8033 6525.9302 39.2961 -74718.6160 -953.4048 0.0000 0.0000 0.0000 -61087.3062 0.0000 -61087.3062 -61087.3062 0.0000 -3501.5061 -2366.8041 329585.6008 -3501.5061 -2366.8041 LINE MINIMIZER BRACKET: DX 0.000395011 0.000790021 DU -249.709 446.374 DUDX -974062 -286072 1.84457e+06 PRESSURE: 129 -3610.1 -328.374 -152.805 -328.374 -3765.02 92.5127 -152.805 92.5127 -2819.4 GPRESSURE: 129 -2948.23 -316.198 -180.469 -330.556 -3107.75 47.7399 -211.349 61.7333 -2053.15 ENERGY: 129 2411.7396 5160.5272 6524.5532 33.2965 -74451.8398 -1234.0260 0.0000 0.0000 0.0000 -61555.7494 0.0000 -61555.7494 -61555.7494 0.0000 -3398.1727 -2703.0434 329585.6008 -3398.1727 -2703.0434 LINE MINIMIZER BRACKET: DX 0.000132773 0.000657248 DU -22.0687 468.443 DUDX -286072 -44991 1.84457e+06 PRESSURE: 130 -3640.16 -331.672 -147.844 -331.672 -3788.4 80.0618 -147.844 80.0618 -2824.45 GPRESSURE: 130 -2965.09 -321.739 -171.965 -332.647 -3117.05 31.8969 -205.764 47.4295 -2031.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 2437.7953 5156.2493 6524.0123 33.3386 -74478.4900 -1227.5118 0.0000 0.0000 0.0000 -61554.6063 0.0000 -61554.6063 -61554.6063 0.0000 -3417.6688 -2704.6230 329585.6008 -3417.6688 -2704.6230 LINE MINIMIZER BRACKET: DX 0.000132773 6.57248e-05 DU -22.0687 1.14305 DUDX -286072 -44991 78542.4 PRESSURE: 131 -3620.78 -329.597 -150.992 -329.597 -3773.45 88.0625 -150.992 88.0625 -2821.35 GPRESSURE: 131 -2954.31 -318.218 -177.429 -331.383 -3111.32 42.2617 -209.234 56.6911 -2046.08 ENERGY: 131 2420.7297 5158.7628 6524.3372 33.2983 -74461.4461 -1231.9495 0.0000 0.0000 0.0000 -61556.2676 0.0000 -61556.2676 -61556.2676 0.0000 -3405.1938 -2703.9031 329585.6008 -3405.1938 -2703.9031 LINE MINIMIZER BRACKET: DX 2.37008e-05 4.2024e-05 DU -0.518175 1.66122 DUDX -44991 -845.274 78542.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.43269e+06 TO 1432.69 PRESSURE: 132 -3384.6 -333.865 -131.598 -333.865 -3507.29 65.196 -131.598 65.196 -2509.18 GPRESSURE: 132 -3061.74 -332.236 -132.889 -329.124 -3194.28 4.57134 -189.253 41.0719 -2009.95 ENERGY: 132 2261.4539 4998.1177 6516.8283 32.3006 -74506.0442 -1243.5221 0.0000 0.0000 0.0000 -61940.8657 0.0000 -61940.8657 -61940.8657 0.0000 -3133.6894 -2755.3262 329585.6008 -3133.6894 -2755.3262 PRESSURE: 133 -3181.85 -337.635 -110.43 -337.635 -3265.17 47.4714 -110.43 47.4714 -2193.87 GPRESSURE: 133 -3147.8 -354.576 -62.015 -318.597 -3238.26 -66.5788 -174.775 19.3509 -1861.69 ENERGY: 133 2202.7436 4914.9595 6511.5143 33.5260 -74550.5487 -1195.9265 0.0000 0.0000 0.0000 -62083.7317 0.0000 -62083.7317 -62083.7317 0.0000 -2880.2947 -2749.2494 329585.6008 -2880.2947 -2749.2494 PRESSURE: 134 -2788.55 -341.942 -0.53839 -341.942 -2700.81 -74.6254 -0.53839 -74.6254 -1330.28 GPRESSURE: 134 -3136.47 -446.835 470.051 -160.351 -2996.13 -750.834 -204.646 -206.632 -417.604 ENERGY: 134 2425.8826 4992.1015 6507.8887 49.9652 -74639.6813 -736.5434 0.0000 0.0000 0.0000 -61400.3867 0.0000 -61400.3867 -61400.3867 0.0000 -2273.2179 -2183.4021 329585.6008 -2273.2179 -2183.4021 LINE MINIMIZER BRACKET: DX 0.000402584 0.000805169 DU -142.866 683.345 DUDX -669505 -21608.2 1.95933e+06 PRESSURE: 135 -3144.45 -338.402 -105.326 -338.402 -3217.89 43.109 -105.326 43.109 -2127.46 GPRESSURE: 135 -3161.14 -360.386 -41.6052 -314.231 -3239.91 -90.0473 -173.183 12.0573 -1809.11 ENERGY: 135 2203.8454 4908.0854 6510.7010 34.1514 -74559.4886 -1176.9785 0.0000 0.0000 0.0000 -62079.6839 0.0000 -62079.6839 -62079.6839 0.0000 -2829.9351 -2736.7183 329585.6008 -2829.9351 -2736.7183 LINE MINIMIZER BRACKET: DX 0.000402584 8.05169e-05 DU -142.866 4.04773 DUDX -669505 -21608.2 123991 PRESSURE: 136 -3176.16 -337.76 -109.698 -337.76 -3258.08 46.8553 -109.698 46.8553 -2184 GPRESSURE: 136 -3149.9 -355.426 -59.1393 -318.019 -3238.72 -69.8263 -174.505 18.35 -1854.41 ENERGY: 136 2202.6270 4913.7166 6511.3864 33.6104 -74551.8890 -1193.3156 0.0000 0.0000 0.0000 -62083.8642 0.0000 -62083.8642 -62083.8642 0.0000 -2872.7458 -2747.6746 329585.6008 -2872.7458 -2747.6746 LINE MINIMIZER BRACKET: DX 1.21023e-05 6.84146e-05 DU -0.132561 4.18029 DUDX -21608.2 -143.933 123991 LINE MINIMIZER REDUCING GRADIENT FROM 2.52803e+06 TO 2528.03 PRESSURE: 137 -3016.37 -313.44 -115.023 -313.44 -3125.37 86.7889 -115.023 86.7889 -2167.62 GPRESSURE: 137 -3225.29 -342.621 -63.8461 -291.826 -3362.29 34.6808 -151.262 93.8842 -2206.47 ENERGY: 137 2152.0089 4883.5975 6504.2742 37.9309 -74654.0329 -1255.3906 0.0000 0.0000 0.0000 -62331.6120 0.0000 -62331.6120 -62331.6120 0.0000 -2769.7889 -2931.3479 329585.6008 -2769.7889 -2931.3479 PRESSURE: 138 -2887.02 -274.37 -117.925 -274.37 -3029.69 126.569 -117.925 126.569 -2184.78 GPRESSURE: 138 -3236.18 -312.522 -52.6169 -224.912 -3432.49 104.092 -129.937 154.931 -2458.25 ENERGY: 138 2212.1576 4975.3335 6507.1474 80.3097 -74755.6759 -1237.8434 0.0000 0.0000 0.0000 -62218.5711 0.0000 -62218.5711 -62218.5711 0.0000 -2700.4966 -3042.3085 329585.6008 -2700.4966 -3042.3085 LINE MINIMIZER BRACKET: DX 0.000317174 0.000317174 DU -247.748 113.041 DUDX -2.52803e+06 -232902 940475 PRESSURE: 139 -2989.7 -307.37 -115.945 -307.37 -3103.24 94.2278 -115.945 94.2278 -2166.85 GPRESSURE: 139 -3234.4 -338.621 -63.2381 -282.458 -3380 49.6487 -147.408 106.468 -2261.74 ENERGY: 139 2154.9261 4893.0016 6503.9999 41.1508 -74674.1644 -1258.0611 0.0000 0.0000 0.0000 -62339.1472 0.0000 -62339.1472 -62339.1472 0.0000 -2753.2646 -2958.7151 329585.6008 -2753.2646 -2958.7151 LINE MINIMIZER BRACKET: DX 6.26761e-05 0.000254498 DU -7.5352 120.576 DUDX -232902 -5683.5 940475 PRESSURE: 140 -2979.16 -304.694 -116.187 -304.694 -3094.67 97.3108 -116.187 97.3108 -2166.99 GPRESSURE: 140 -3237.32 -336.758 -62.7182 -278.147 -3386.61 55.4784 -145.726 111.503 -2283.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2157.3484 4898.1754 6504.0674 42.9232 -74682.3266 -1258.2774 0.0000 0.0000 0.0000 -62338.0897 0.0000 -62338.0897 -62338.0897 0.0000 -2746.9385 -2969.0344 329585.6008 -2746.9385 -2969.0344 LINE MINIMIZER BRACKET: DX 6.26761e-05 2.54498e-05 DU -7.5352 1.05747 DUDX -232902 -5683.5 88866.6 PRESSURE: 141 -2988.6 -307.098 -115.975 -307.098 -3102.35 94.5377 -115.975 94.5377 -2166.86 GPRESSURE: 141 -3234.69 -338.431 -63.1959 -282.031 -3380.65 50.241 -147.245 106.977 -2263.91 ENERGY: 141 2155.1360 4893.4844 6504.0018 41.3142 -74674.9665 -1258.1052 0.0000 0.0000 0.0000 -62339.1353 0.0000 -62339.1353 -62339.1353 0.0000 -2752.6051 -2959.7511 329585.6008 -2752.6051 -2959.7511 LINE MINIMIZER BRACKET: DX 6.26761e-05 2.54498e-06 DU -7.5352 0.01186 DUDX -232902 -5683.5 3711.04 PRESSURE: 142 -2989.4 -307.294 -115.953 -307.294 -3103 94.3102 -115.953 94.3102 -2166.85 GPRESSURE: 142 -3234.49 -338.568 -63.2266 -282.339 -3380.18 49.8088 -147.364 106.605 -2262.34 ENERGY: 142 2154.9830 4893.1335 6504.0003 41.1954 -74674.3865 -1258.0737 0.0000 0.0000 0.0000 -62339.1480 0.0000 -62339.1480 -62339.1480 0.0000 -2753.0852 -2959.0022 329585.6008 -2753.0852 -2959.0022 LINE MINIMIZER BRACKET: DX 6.99191e-07 1.84579e-06 DU -0.000869232 0.0127292 DUDX -5683.5 -3103.98 3711.04 LINE MINIMIZER REDUCING GRADIENT FROM 1.79086e+06 TO 1790.86 PRESSURE: 143 -3077.06 -308.407 -117.728 -308.407 -3206.16 87.0442 -117.728 87.0442 -2275.5 GPRESSURE: 143 -3292.18 -335.286 -85.8592 -293.204 -3454.53 56.0173 -140.069 98.6128 -2380.98 ENERGY: 143 2114.2781 4871.5163 6499.9821 42.6642 -74778.1324 -1303.6098 0.0000 0.0000 0.0000 -62553.3015 0.0000 -62553.3015 -62553.3015 0.0000 -2852.9064 -3042.5615 329585.6008 -2852.9064 -3042.5615 PRESSURE: 144 -3174.2 -312.316 -120.746 -312.316 -3312.25 80.172 -120.746 80.172 -2390.11 GPRESSURE: 144 -3341.82 -335.809 -103.192 -303.023 -3512.05 52.9177 -136.407 88.0899 -2478.17 ENERGY: 144 2107.3273 4867.1741 6497.7892 48.5540 -74881.7997 -1331.6862 0.0000 0.0000 0.0000 -62692.6412 0.0000 -62692.6412 -62692.6412 0.0000 -2958.8537 -3110.6806 329585.6008 -2958.8537 -3110.6806 PRESSURE: 145 -3400.6 -322.057 -134.615 -322.057 -3548.03 68.808 -134.615 68.808 -2650.16 GPRESSURE: 145 -3420.6 -338.746 -134.796 -317.573 -3594.34 39.1065 -139.317 63.027 -2649.13 ENERGY: 145 2196.9408 4908.9119 6495.0545 76.7053 -75089.2377 -1347.0744 0.0000 0.0000 0.0000 -62758.6996 0.0000 -62758.6996 -62758.6996 0.0000 -3199.5992 -3221.3576 329585.6008 -3199.5992 -3221.3576 PRESSURE: 146 -3995.1 -311.591 -204.38 -311.591 -4111.03 7.57744 -204.38 7.57744 -3248.4 GPRESSURE: 146 -3514.12 -292.822 -205.158 -295.127 -3606.52 -15.0304 -191.118 -79.4914 -2913.35 ENERGY: 146 2809.9385 5200.9511 6490.1020 139.7761 -75503.7952 -1200.1757 0.0000 0.0000 0.0000 -62063.2033 0.0000 -62063.2033 -62063.2033 0.0000 -3784.8448 -3344.6600 329585.6008 -3784.8448 -3344.6600 LINE MINIMIZER BRACKET: DX 0.00036505 0.0007301 DU -66.0584 695.496 DUDX -565626 199283 1.7952e+06 PRESSURE: 147 -3336.97 -319.269 -129.599 -319.269 -3482.75 72.099 -129.599 72.099 -2577.87 GPRESSURE: 147 -3402.37 -337.925 -126.236 -314.243 -3576.5 43.6112 -137.03 70.7703 -2606.05 ENERGY: 147 2159.9041 4891.5485 6495.5056 67.4382 -75034.9439 -1347.9036 0.0000 0.0000 0.0000 -62768.4512 0.0000 -62768.4512 -62768.4512 0.0000 -3132.5312 -3194.9723 329585.6008 -3132.5312 -3194.9723 LINE MINIMIZER BRACKET: DX 0.000269389 9.5661e-05 DU -75.81 9.75157 DUDX -565626 3353.74 199283 PRESSURE: 148 -3319.56 -318.52 -128.391 -318.52 -3464.79 72.907 -128.391 72.907 -2557.99 GPRESSURE: 148 -3396.89 -337.697 -123.903 -313.256 -3570.97 44.7163 -136.603 72.7101 -2593.7 ENERGY: 148 2151.2266 4887.4828 6495.6494 65.0196 -75019.6037 -1347.5225 0.0000 0.0000 0.0000 -62767.7478 0.0000 -62767.7478 -62767.7478 0.0000 -3114.1136 -3187.1880 329585.6008 -3114.1136 -3187.1880 LINE MINIMIZER BRACKET: DX 2.69389e-05 9.5661e-05 DU -0.703404 9.75157 DUDX -52613.1 3353.74 199283 PRESSURE: 149 -3335.22 -319.196 -129.472 -319.196 -3480.96 72.1819 -129.472 72.1819 -2575.87 GPRESSURE: 149 -3401.83 -337.906 -126 -314.148 -3575.96 43.7252 -136.981 70.9689 -2604.81 ENERGY: 149 2159.0018 4891.1257 6495.5196 67.1919 -75033.4111 -1347.8776 0.0000 0.0000 0.0000 -62768.4497 0.0000 -62768.4497 -62768.4497 0.0000 -3130.6803 -3194.2009 329585.6008 -3130.6803 -3194.2009 LINE MINIMIZER BRACKET: DX 2.69389e-06 9.5661e-05 DU -0.00141158 9.75157 DUDX -2222.42 3353.74 199283 LINE MINIMIZER REDUCING GRADIENT FROM 1.31659e+06 TO 1316.59 PRESSURE: 150 -3658.74 -325.156 -158.128 -325.156 -3831.94 47.5973 -158.128 47.5973 -2904.28 GPRESSURE: 150 -3485.97 -340.19 -172.993 -324.887 -3670.9 22.7966 -164.206 27.8692 -2761.45 TIMING: 150 CPU: 2.02563, 0.0106361/step Wall: 2.02563, 0.0106361/step, 0.0113747 hours remaining, 3405.292969 MB of memory 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 2188.6183 4815.3506 6483.2399 45.2662 -75271.5110 -1394.8971 0.0000 0.0000 0.0000 -63133.9329 0.0000 -63133.9329 -63133.9329 0.0000 -3464.9865 -3306.1045 329585.6008 -3464.9865 -3306.1045 PRESSURE: 151 -4005.44 -309.898 -204.93 -309.898 -4183.2 14.5235 -204.93 14.5235 -3260.75 GPRESSURE: 151 -3539.27 -316.474 -225.891 -304.948 -3707.09 2.22593 -214.841 -40.4343 -2885.96 ENERGY: 151 2320.5570 4813.5443 6474.7947 39.0086 -75510.4801 -1386.9920 0.0000 0.0000 0.0000 -63249.5676 0.0000 -63249.5676 -63249.5676 0.0000 -3816.4622 -3377.4409 329585.6008 -3816.4622 -3377.4409 PRESSURE: 152 -4666.12 -89.5371 -513.315 -89.5371 -4744.28 -266.176 -513.315 -266.176 -3818.19 GPRESSURE: 152 -3432.46 75.3395 -445.276 -19.1135 -3311.59 -136.997 -598.539 -651.756 -2959.59 ENERGY: 152 2891.7000 5032.7283 6470.3148 44.2471 -75990.1829 -1016.7612 0.0000 0.0000 0.0000 -62567.9539 0.0000 -62567.9539 -62567.9539 0.0000 -4409.5335 -3234.5479 329585.6008 -4409.5335 -3234.5479 LINE MINIMIZER BRACKET: DX 0.000378153 0.000756306 DU -115.635 681.614 DUDX -631558 28314.8 2.11602e+06 PRESSURE: 153 -3969.93 -312.716 -199.045 -312.716 -4148.35 18.823 -199.045 18.823 -3224.31 GPRESSURE: 153 -3535.46 -320.711 -220.001 -308.616 -3706.78 4.6496 -208.267 -31.3888 -2874.71 ENERGY: 153 2302.7622 4810.3202 6475.4739 39.2661 -75486.5822 -1390.5851 0.0000 0.0000 0.0000 -63249.3450 0.0000 -63249.3450 -63249.3450 0.0000 -3780.8644 -3372.3146 329585.6008 -3780.8644 -3372.3146 LINE MINIMIZER BRACKET: DX 3.78153e-05 0.000756306 DU -0.222596 681.614 DUDX -40507.1 28314.8 2.11602e+06 PRESSURE: 154 -3990.74 -311.11 -202.437 -311.11 -4168.8 16.3559 -202.437 16.3559 -3245.65 GPRESSURE: 154 -3537.76 -318.297 -223.416 -306.524 -3707.08 3.25825 -212.051 -36.5915 -2881.34 ENERGY: 154 2313.0671 4812.1175 6475.0714 39.1073 -75500.5923 -1388.5676 0.0000 0.0000 0.0000 -63249.7966 0.0000 -63249.7966 -63249.7966 0.0000 -3801.7305 -3375.3891 329585.6008 -3801.7305 -3375.3891 LINE MINIMIZER BRACKET: DX 2.21619e-05 1.56534e-05 DU -0.451592 0.228996 DUDX -40507.1 -307.369 28314.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.2539e+06 TO 1253.9 PRESSURE: 155 -4079.81 -296.756 -212.182 -296.756 -4311.49 16.2342 -212.182 16.2342 -3428.96 GPRESSURE: 155 -3566.66 -326.879 -240.142 -296.939 -3798.06 12.9648 -218.302 -27.688 -2967.77 ENERGY: 155 2256.7418 4746.9546 6464.6269 38.8080 -75663.0083 -1420.8771 0.0000 0.0000 0.0000 -63576.7541 0.0000 -63576.7541 -63576.7541 0.0000 -3940.0859 -3444.1632 329585.6008 -3940.0859 -3444.1632 PRESSURE: 156 -4193.85 -270.108 -222.326 -270.108 -4492.05 -1.90583 -222.326 -1.90583 -3628.44 GPRESSURE: 156 -3579.14 -323.642 -254.065 -272.617 -3876.26 11.117 -223.088 -34.4131 -3023.6 ENERGY: 156 2327.9039 4731.3418 6456.5462 43.1101 -75826.2793 -1412.7361 0.0000 0.0000 0.0000 -63680.1134 0.0000 -63680.1134 -63680.1134 0.0000 -4104.7828 -3493.0011 329585.6008 -4104.7828 -3493.0011 PRESSURE: 157 -4400.78 -171.433 -200.074 -171.433 -4959.89 -74.072 -200.074 -74.072 -4036.6 GPRESSURE: 157 -3456.5 -285.02 -246.771 -162.99 -3991.45 2.98074 -165.487 -59.9766 -2991.93 ENERGY: 157 2872.8625 4851.7624 6447.3122 65.4002 -76154.3905 -1217.9993 0.0000 0.0000 0.0000 -63135.0525 0.0000 -63135.0525 -63135.0525 0.0000 -4465.7580 -3479.9593 329585.6008 -4465.7580 -3479.9593 LINE MINIMIZER BRACKET: DX 0.000349286 0.000698572 DU -103.359 545.061 DUDX -620584 36764.6 1.61555e+06 PRESSURE: 158 -4181.71 -273.405 -221.461 -273.405 -4472.25 0.638564 -221.461 0.638564 -3607.81 GPRESSURE: 158 -3579.03 -324.545 -252.887 -275.81 -3868.92 11.7005 -222.949 -33.2292 -3019.41 ENERGY: 158 2314.8853 4730.6565 6457.2373 42.4780 -75809.9186 -1415.5340 0.0000 0.0000 0.0000 -63680.1954 0.0000 -63680.1954 -63680.1954 0.0000 -4087.2555 -3489.1212 329585.6008 -4087.2555 -3489.1212 LINE MINIMIZER BRACKET: DX 0.000314357 3.49286e-05 DU -103.441 0.0820445 DUDX -620584 -31124.2 36764.6 PRESSURE: 159 -4187.33 -271.9 -221.872 -271.9 -4481.42 -0.519747 -221.872 -0.519747 -3617.39 GPRESSURE: 159 -3579.1 -324.151 -253.445 -274.359 -3872.36 11.4445 -223.03 -33.7647 -3021.41 ENERGY: 159 2320.7727 4730.9127 6456.9128 42.7663 -75817.5261 -1414.2927 0.0000 0.0000 0.0000 -63680.4542 0.0000 -63680.4542 -63680.4542 0.0000 -4095.3809 -3490.9592 329585.6008 -4095.3809 -3490.9592 LINE MINIMIZER BRACKET: DX 1.62388e-05 1.86898e-05 DU -0.258743 0.340788 DUDX -31124.2 365.654 36764.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.07308e+06 TO 1073.08 PRESSURE: 160 -3983.89 -283.043 -212.59 -283.043 -4284.42 0.525686 -212.59 0.525686 -3529.82 GPRESSURE: 160 -3586.41 -350.177 -228.743 -284.15 -3894.73 24.1442 -207.363 -16.1713 -3089.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 2230.1151 4630.6255 6445.2926 42.5854 -75867.6144 -1456.6166 0.0000 0.0000 0.0000 -63975.6124 0.0000 -63975.6124 -63975.6124 0.0000 -3932.7083 -3523.3884 329585.6008 -3932.7083 -3523.3884 PRESSURE: 161 -3809.48 -293.022 -216.686 -293.022 -4124.33 3.6483 -216.686 3.6483 -3468.27 GPRESSURE: 161 -3583.59 -373.375 -210.852 -292.644 -3910.12 41.0546 -200.288 2.52463 -3143.62 ENERGY: 161 2224.5942 4580.3760 6436.8062 44.2975 -75918.4191 -1476.3118 0.0000 0.0000 0.0000 -64108.6568 0.0000 -64108.6568 -64108.6568 0.0000 -3800.6915 -3545.7799 329585.6008 -3800.6915 -3545.7799 PRESSURE: 162 -3550.77 -314.526 -260.772 -314.526 -3922.7 24.7738 -260.772 24.7738 -3430.92 GPRESSURE: 162 -3544.34 -421.938 -197.702 -311.018 -3930.92 95.6697 -207.465 63.3666 -3212.28 ENERGY: 162 2479.1844 4626.1949 6428.2284 53.0858 -76021.9968 -1454.2451 0.0000 0.0000 0.0000 -63889.5483 0.0000 -63889.5483 -63889.5483 0.0000 -3634.7985 -3562.5116 329585.6008 -3634.7985 -3562.5116 LINE MINIMIZER BRACKET: DX 0.000351126 0.000702253 DU -133.044 219.109 DUDX -609087 -148835 775650 PRESSURE: 163 -3759.55 -296.236 -220.613 -296.236 -4080.91 5.53771 -220.613 5.53771 -3454.47 GPRESSURE: 163 -3580.51 -380.735 -206.526 -295.388 -3914.21 47.7849 -199.495 9.71417 -3158.69 ENERGY: 163 2241.4321 4574.7422 6434.7073 45.2360 -75934.9529 -1478.2710 0.0000 0.0000 0.0000 -64117.1062 0.0000 -64117.1062 -64117.1062 0.0000 -3764.9784 -3551.1351 329585.6008 -3764.9784 -3551.1351 LINE MINIMIZER BRACKET: DX 0.000113401 0.000588852 DU -8.44937 227.558 DUDX -148835 -367.206 775650 LINE MINIMIZER REDUCING GRADIENT FROM 951127 TO 951.127 PRESSURE: 164 -3590.11 -306.279 -222.144 -306.279 -3914.93 24.2589 -222.144 24.2589 -3311.89 GPRESSURE: 164 -3610.93 -378.389 -189.506 -299.89 -3956.14 53.9642 -199.212 14.327 -3239.65 ENERGY: 164 2151.2890 4493.2232 6423.0278 40.5523 -75979.4922 -1508.6188 0.0000 0.0000 0.0000 -64380.0188 0.0000 -64380.0188 -64380.0188 0.0000 -3605.6409 -3602.2395 329585.6008 -3605.6409 -3602.2395 PRESSURE: 165 -3445.99 -313.62 -224.73 -313.62 -3778.97 43.8135 -224.73 43.8135 -3199.41 GPRESSURE: 165 -3633.1 -375.069 -172.359 -302.492 -3993.24 62.3556 -197.088 21.0476 -3316.33 ENERGY: 165 2132.2817 4448.0840 6413.7968 39.6638 -76024.7938 -1521.7240 0.0000 0.0000 0.0000 -64512.6915 0.0000 -64512.6915 -64512.6915 0.0000 -3474.7925 -3647.5588 329585.6008 -3474.7925 -3647.5588 PRESSURE: 166 -3236.7 -321.428 -228.509 -321.428 -3599.89 87.0526 -228.509 87.0526 -3065.48 GPRESSURE: 166 -3652.4 -365.816 -127.179 -301.565 -4055.11 89.5334 -179.595 40.8784 -3457.23 ENERGY: 166 2310.0709 4470.9468 6401.5979 46.1357 -76117.5199 -1498.3820 0.0000 0.0000 0.0000 -64387.1505 0.0000 -64387.1505 -64387.1505 0.0000 -3300.6892 -3721.5829 329585.6008 -3300.6892 -3721.5829 LINE MINIMIZER BRACKET: DX 0.000345409 0.000690819 DU -132.673 125.541 DUDX -572112 -196219 563981 PRESSURE: 167 -3381.53 -316.53 -226.206 -316.53 -3720.63 54.4377 -226.206 54.4377 -3153.36 GPRESSURE: 167 -3641.54 -373.021 -162.612 -303.134 -4010.98 67.8472 -194.776 25.4044 -3355.03 ENERGY: 167 2150.5799 4439.3680 6409.9189 40.4224 -76048.6870 -1522.0686 0.0000 0.0000 0.0000 -64530.4665 0.0000 -64530.4665 -64530.4665 0.0000 -3418.5062 -3669.1836 329585.6008 -3418.5062 -3669.1836 LINE MINIMIZER BRACKET: DX 0.000179326 0.000511492 DU -17.775 143.316 DUDX -196219 -856.551 563981 LINE MINIMIZER REDUCING GRADIENT FROM 1.02268e+06 TO 1022.68 PRESSURE: 168 -3487.85 -317.845 -229.565 -317.845 -3835.74 58.742 -229.565 58.742 -3211.46 GPRESSURE: 168 -3720.91 -357.931 -167.556 -292.572 -4098.17 69.6024 -197.738 23.6582 -3422.18 ENERGY: 168 2089.8349 4393.1303 6400.4624 40.3660 -76176.5390 -1531.3668 0.0000 0.0000 0.0000 -64784.1122 0.0000 -64784.1122 -64784.1122 0.0000 -3511.6831 -3747.0861 329585.6008 -3511.6831 -3747.0861 PRESSURE: 169 -3626.24 -324.911 -243.587 -324.911 -3984.61 59.9668 -243.587 59.9668 -3301.76 GPRESSURE: 169 -3794.54 -349.131 -180.196 -287.128 -4183.61 71.076 -207.41 24.1559 -3486.03 ENERGY: 169 2105.8028 4384.3721 6392.5373 43.1626 -76305.4375 -1525.6838 0.0000 0.0000 0.0000 -64905.2465 0.0000 -64905.2465 -64905.2465 0.0000 -3637.5380 -3821.3928 329585.6008 -3637.5380 -3821.3928 PRESSURE: 170 -3998.13 -354.676 -300.039 -354.676 -4390.37 55.7599 -300.039 55.7599 -3577.02 GPRESSURE: 170 -3924.15 -349.904 -224.3 -291.336 -4353.31 76.1154 -243.292 33.8172 -3605.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2374.8214 4477.4098 6381.2689 57.7497 -76565.7692 -1470.9650 0.0000 0.0000 0.0000 -64745.4844 0.0000 -64745.4844 -64745.4844 0.0000 -3988.5044 -3960.9656 329585.6008 -3988.5044 -3960.9656 LINE MINIMIZER BRACKET: DX 0.000313159 0.000626318 DU -121.134 159.762 DUDX -598123 -174555 690146 PRESSURE: 171 -3691.56 -329.3 -252.059 -329.3 -4055.21 59.7604 -252.059 59.7604 -3347.54 GPRESSURE: 171 -3822.81 -347.246 -187.184 -286.333 -4218.13 71.8023 -212.993 25.1075 -3511.2 ENERGY: 171 2134.5292 4391.4532 6389.7396 45.1114 -76358.0566 -1519.2423 0.0000 0.0000 0.0000 -64916.4657 0.0000 -64916.4657 -64916.4657 0.0000 -3698.1023 -3850.7133 329585.6008 -3698.1023 -3850.7133 LINE MINIMIZER BRACKET: DX 0.000127232 0.000499086 DU -11.2191 170.981 DUDX -174555 -1379.91 690146 PRESSURE: 172 -3718.59 -331.316 -255.817 -331.316 -4084.42 59.6107 -255.817 59.6107 -3366.99 GPRESSURE: 172 -3833.62 -346.837 -190.216 -286.312 -4231.55 72.1465 -215.443 25.6414 -3521.03 ENERGY: 172 2149.3521 4395.8960 6388.7112 46.0082 -76378.7198 -1516.0690 0.0000 0.0000 0.0000 -64914.8213 0.0000 -64914.8213 -64914.8213 0.0000 -3723.3354 -3862.0650 329585.6008 -3723.3354 -3862.0650 LINE MINIMIZER BRACKET: DX 0.000127232 4.99086e-05 DU -11.2191 1.64435 DUDX -174555 -1379.91 66812 PRESSURE: 173 -3694.24 -329.499 -252.422 -329.499 -4058.11 59.7589 -252.422 59.7589 -3349.44 GPRESSURE: 173 -3823.91 -347.201 -187.478 -286.328 -4219.49 71.8479 -213.231 25.1682 -3512.18 ENERGY: 173 2135.9210 4391.8553 6389.6350 45.1977 -76360.1289 -1518.9414 0.0000 0.0000 0.0000 -64916.4613 0.0000 -64916.4613 -64916.4613 0.0000 -3700.5958 -3851.8602 329585.6008 -3700.5958 -3851.8602 LINE MINIMIZER BRACKET: DX 0.000127232 4.99086e-06 DU -11.2191 0.0043213 DUDX -174555 -1379.91 5432.08 LINE MINIMIZER REDUCING GRADIENT FROM 907728 TO 907.728 PRESSURE: 174 -3940.29 -346.473 -243.772 -346.473 -4315.51 38.3212 -243.772 38.3212 -3593.42 GPRESSURE: 174 -3897.95 -367.212 -189.569 -309.701 -4299.89 54.9522 -212.619 15.128 -3576.84 ENERGY: 174 2142.6532 4351.5249 6381.8165 40.2441 -76535.6225 -1532.6236 0.0000 0.0000 0.0000 -65152.0073 0.0000 -65152.0073 -65152.0073 0.0000 -3949.7420 -3924.8937 329585.6008 -3949.7420 -3924.8937 PRESSURE: 175 -4207.93 -360.293 -234.673 -360.293 -4601.36 18.2765 -234.673 18.2765 -3864.26 GPRESSURE: 175 -3963.15 -387.328 -187.972 -331.483 -4375.08 42.7058 -209.033 9.16054 -3635.6 ENERGY: 175 2206.8833 4340.2735 6375.4441 36.9538 -76712.0296 -1531.5419 0.0000 0.0000 0.0000 -65284.0168 0.0000 -65284.0168 -65284.0168 0.0000 -4224.5150 -3991.2784 329585.6008 -4224.5150 -3991.2784 PRESSURE: 176 -4810.81 -380.889 -218.209 -380.889 -5263.97 -18.3463 -218.209 -18.3463 -4488.73 GPRESSURE: 176 -4073.45 -429.414 -179.31 -373.299 -4513.54 26.5542 -196.04 8.26566 -3741.65 ENERGY: 176 2507.3088 4404.8557 6366.7404 35.6835 -77067.7219 -1488.9918 0.0000 0.0000 0.0000 -65242.1253 0.0000 -65242.1253 -65242.1253 0.0000 -4854.5021 -4109.5466 329585.6008 -4854.5021 -4109.5466 LINE MINIMIZER BRACKET: DX 0.000317425 0.000634851 DU -132.009 41.8915 DUDX -577998 -254845 387931 PRESSURE: 177 -4436.28 -369.365 -227.712 -369.365 -4849.77 3.17967 -227.712 3.17967 -4099.16 GPRESSURE: 177 -4009.66 -403.565 -185.132 -348.071 -4431.87 35.2778 -204.675 7.13946 -3679.49 ENERGY: 177 2298.6989 4352.0625 6371.3625 35.5784 -76852.7869 -1520.9986 0.0000 0.0000 0.0000 -65316.0831 0.0000 -65316.0831 -65316.0831 0.0000 -4461.7348 -4040.3421 329585.6008 -4461.7348 -4040.3421 LINE MINIMIZER BRACKET: DX 0.000252139 0.000382711 DU -32.0663 73.9578 DUDX -254845 -153.266 387931 LINE MINIMIZER REDUCING GRADIENT FROM 822367 TO 822.367 PRESSURE: 178 -4502.39 -367.711 -205.24 -367.711 -4902.95 -11.7994 -205.24 -11.7994 -4179.88 GPRESSURE: 178 -4053.78 -402.82 -165.709 -349.495 -4472.87 22.0521 -186.44 -0.178359 -3721.86 ENERGY: 178 2261.7486 4309.7070 6363.9825 33.0030 -76958.7528 -1531.2255 0.0000 0.0000 0.0000 -65521.5371 0.0000 -65521.5371 -65521.5371 0.0000 -4528.4058 -4082.8357 329585.6008 -4528.4058 -4082.8357 PRESSURE: 179 -4590.98 -370.427 -188.205 -370.427 -4981.11 -26.3125 -188.205 -26.3125 -4281.88 GPRESSURE: 179 -4092.15 -408.809 -151.06 -358.335 -4509.43 9.59808 -172.826 -6.25178 -3759.6 ENERGY: 179 2283.5638 4296.7038 6358.2698 33.3644 -77065.2945 -1527.2246 0.0000 0.0000 0.0000 -65620.6172 0.0000 -65620.6172 -65620.6172 0.0000 -4617.9916 -4120.3944 329585.6008 -4617.9916 -4120.3944 PRESSURE: 180 -4838.31 -386.802 -174.307 -386.802 -5212.32 -58.2254 -174.307 -58.2254 -4549.91 GPRESSURE: 180 -4156.36 -437.57 -140.269 -396.246 -4564.71 -22.2629 -163.941 -23.0653 -3821.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2500.2185 4361.1114 6351.5447 41.2690 -77280.7757 -1477.0620 0.0000 0.0000 0.0000 -65503.6942 0.0000 -65503.6942 -65503.6942 0.0000 -4866.8460 -4180.8274 329585.6008 -4866.8460 -4180.8274 LINE MINIMIZER BRACKET: DX 0.000314991 0.000629981 DU -99.0801 116.923 DUDX -482452 -147477 519952 PRESSURE: 181 -4637.76 -372.861 -182.696 -372.861 -5023.89 -32.8996 -182.696 -32.8996 -4334.17 GPRESSURE: 181 -4107.81 -413.385 -146.413 -364.409 -4524.16 3.7122 -168.606 -9.06804 -3775.22 ENERGY: 181 2311.7944 4300.4982 6356.2604 34.3523 -77112.7961 -1521.0799 0.0000 0.0000 0.0000 -65630.9707 0.0000 -65630.9707 -65630.9707 0.0000 -4665.2735 -4135.7310 329585.6008 -4665.2735 -4135.7310 LINE MINIMIZER BRACKET: DX 0.00013947 0.000490511 DU -10.3535 127.276 DUDX -147477 10.3407 519952 LINE MINIMIZER REDUCING GRADIENT FROM 713366 TO 713.366 PRESSURE: 182 -4498.59 -367.054 -182.397 -367.054 -4878.59 -43.4555 -182.397 -43.4555 -4188.33 GPRESSURE: 182 -4127.21 -389.779 -151.457 -344.527 -4555.2 -15.6791 -169.771 -24.6452 -3814.93 ENERGY: 182 2206.5926 4263.7002 6347.5761 35.1756 -77143.8110 -1524.0383 0.0000 0.0000 0.0000 -65814.8047 0.0000 -65814.8047 -65814.8047 0.0000 -4521.8344 -4165.7797 329585.6008 -4521.8344 -4165.7797 PRESSURE: 183 -4382.96 -359.769 -184.621 -359.769 -4754.08 -56.3654 -184.621 -56.3654 -4065.2 GPRESSURE: 183 -4145.06 -366.336 -157.226 -324.863 -4583.31 -37.7368 -171.996 -43.4181 -3855.31 ENERGY: 183 2150.0184 4253.0217 6340.4406 38.3667 -77175.5439 -1518.1764 0.0000 0.0000 0.0000 -65911.8730 0.0000 -65911.8730 -65911.8730 0.0000 -4400.7460 -4194.5611 329585.6008 -4400.7460 -4194.5611 PRESSURE: 184 -4223.53 -338.678 -193.793 -338.678 -4568.86 -90.3273 -193.793 -90.3273 -3883.95 GPRESSURE: 184 -4178.16 -317.013 -168.829 -283.34 -4630.95 -91.6883 -176.648 -94.5622 -3934.43 ENERGY: 184 2183.6198 4309.6097 6331.3422 57.1197 -77240.5946 -1480.5706 0.0000 0.0000 0.0000 -65839.4739 0.0000 -65839.4739 -65839.4739 0.0000 -4225.4473 -4247.8466 329585.6008 -4225.4473 -4247.8466 LINE MINIMIZER BRACKET: DX 0.000318434 0.000636868 DU -97.0683 72.399 DUDX -441430 -166803 399819 PRESSURE: 185 -4325.36 -354.51 -186.869 -354.51 -4689.92 -65.2077 -186.869 -65.2077 -4002.43 GPRESSURE: 185 -4155.06 -352.163 -160.794 -312.956 -4598.57 -52.2492 -173.542 -56.4188 -3879.32 ENERGY: 185 2139.5173 4259.0499 6337.0391 41.7980 -77194.5955 -1510.6164 0.0000 0.0000 0.0000 -65927.8076 0.0000 -65927.8076 -65927.8076 0.0000 -4339.2361 -4210.9806 329585.6008 -4339.2361 -4210.9806 LINE MINIMIZER BRACKET: DX 0.000189373 0.000447495 DU -15.9346 88.3336 DUDX -166803 -1288.47 399819 PRESSURE: 186 -4313.05 -353.137 -187.497 -353.137 -4675.96 -67.4532 -187.497 -67.4532 -3988.72 GPRESSURE: 186 -4157.44 -348.756 -161.657 -310.082 -4602.13 -55.8639 -173.927 -59.7454 -3884.95 ENERGY: 186 2139.5641 4261.8178 6336.3284 42.8206 -77199.1693 -1508.3869 0.0000 0.0000 0.0000 -65927.0253 0.0000 -65927.0253 -65927.0253 0.0000 -4325.9074 -4214.8419 329585.6008 -4325.9074 -4214.8419 LINE MINIMIZER BRACKET: DX 0.000189373 4.47495e-05 DU -15.9346 0.782299 DUDX -166803 -1288.47 38098.3 PRESSURE: 187 -4324.1 -354.386 -186.942 -354.386 -4688.51 -65.431 -186.942 -65.431 -4001.03 GPRESSURE: 187 -4155.29 -351.834 -160.891 -312.68 -4598.93 -52.6084 -173.591 -56.7486 -3879.87 ENERGY: 187 2139.4785 4259.3037 6336.9664 41.8963 -77195.0494 -1510.4011 0.0000 0.0000 0.0000 -65927.8056 0.0000 -65927.8056 -65927.8056 0.0000 -4337.8798 -4211.3645 329585.6008 -4337.8798 -4211.3645 LINE MINIMIZER BRACKET: DX 0.000189373 4.47495e-06 DU -15.9346 0.00192448 DUDX -166803 -1288.47 2645.07 LINE MINIMIZER REDUCING GRADIENT FROM 651536 TO 651.536 PRESSURE: 188 -4238.91 -349.467 -187.045 -349.467 -4614.24 -66.058 -187.045 -66.058 -3911.5 GPRESSURE: 188 -4188.86 -331.739 -169.566 -298.432 -4634.4 -58.7197 -180.463 -57.9223 -3925.6 ENERGY: 188 2083.8648 4220.5909 6328.6762 36.1391 -77251.9307 -1513.7461 0.0000 0.0000 0.0000 -66096.4058 0.0000 -66096.4058 -66096.4058 0.0000 -4254.8817 -4249.6200 329585.6008 -4254.8817 -4249.6200 PRESSURE: 189 -4174.29 -345.06 -187.253 -345.06 -4560.03 -64.6774 -187.253 -64.6774 -3844.83 GPRESSURE: 189 -4222.12 -312.998 -177.266 -285.379 -4669.62 -63.8607 -186.388 -57.9973 -3975.32 ENERGY: 189 2068.9775 4202.2465 6322.3309 32.4566 -77309.2524 -1511.3816 0.0000 0.0000 0.0000 -66194.6225 0.0000 -66194.6225 -66194.6225 0.0000 -4193.0494 -4289.0234 329585.6008 -4193.0494 -4289.0234 PRESSURE: 190 -4108.62 -337.25 -187.961 -337.25 -4513.48 -56.4774 -187.961 -56.4774 -3780.65 GPRESSURE: 190 -4290.45 -278.98 -189.974 -261.992 -4740.9 -72.1139 -195.611 -54.9038 -4087.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2159.5750 4227.2108 6312.8355 32.0122 -77425.7322 -1490.4118 0.0000 0.0000 0.0000 -66184.5105 0.0000 -66184.5105 -66184.5105 0.0000 -4134.2505 -4372.9456 329585.6008 -4134.2505 -4372.9456 LINE MINIMIZER BRACKET: DX 0.000312818 0.000625635 DU -98.2168 10.112 DUDX -425640 -203069 235000 PRESSURE: 191 -4133.38 -341.293 -187.532 -341.293 -4528.09 -61.8051 -187.532 -61.8051 -3803.79 GPRESSURE: 191 -4253.54 -296.683 -183.534 -274.131 -4702.38 -68.051 -191.045 -57.1696 -4025.35 ENERGY: 191 2091.0912 4203.5690 6317.5460 31.0644 -77362.9496 -1504.3157 0.0000 0.0000 0.0000 -66223.9947 0.0000 -66223.9947 -66223.9947 0.0000 -4155.0853 -4327.0875 329585.6008 -4155.0853 -4327.0875 LINE MINIMIZER BRACKET: DX 0.000289755 0.00033588 DU -29.3721 39.4841 DUDX -203069 284.925 235000 LINE MINIMIZER REDUCING GRADIENT FROM 684996 TO 684.996 PRESSURE: 192 -4260.15 -331.429 -173.917 -331.429 -4658.68 -65.3046 -173.917 -65.3046 -3934.24 GPRESSURE: 192 -4325.1 -294.723 -176.867 -278.423 -4747.84 -66.567 -186.127 -44.962 -4085.51 ENERGY: 192 2089.6895 4179.6638 6310.1503 28.1372 -77495.6112 -1502.0399 0.0000 0.0000 0.0000 -66390.0102 0.0000 -66390.0102 -66390.0102 0.0000 -4284.3591 -4386.1482 329585.6008 -4284.3591 -4386.1482 PRESSURE: 193 -4406.85 -321.77 -160.331 -321.77 -4810.08 -68.6513 -160.331 -68.6513 -4086.32 GPRESSURE: 193 -4395.34 -293.14 -170.022 -283.172 -4791.93 -66.3339 -180.839 -34.3444 -4146.85 ENERGY: 193 2120.6691 4180.1478 6303.8175 27.2158 -77629.1393 -1492.7916 0.0000 0.0000 0.0000 -66490.0807 0.0000 -66490.0807 -66490.0807 0.0000 -4434.4182 -4444.7028 329585.6008 -4434.4182 -4444.7028 PRESSURE: 194 -4761.42 -303.088 -134.249 -303.088 -5176.63 -74.2707 -134.249 -74.2707 -4455.33 GPRESSURE: 194 -4533.07 -290.93 -156.559 -294.016 -4878.7 -67.8826 -170.156 -15.6422 -4273.56 ENERGY: 194 2281.6413 4254.7044 6294.9323 30.1591 -77898.2365 -1454.8110 0.0000 0.0000 0.0000 -66491.6103 0.0000 -66491.6103 -66491.6103 0.0000 -4797.7921 -4561.7761 329585.6008 -4797.7921 -4561.7761 PRESSURE: 195 -5715.96 -266.472 -83.1734 -266.472 -6170.59 -84.1164 -83.1734 -84.1164 -5445.7 GPRESSURE: 195 -4793.83 -288.848 -120.567 -319.57 -5057.64 -82.5435 -143.344 15.9454 -4529.34 ENERGY: 195 3024.2115 4691.9741 6294.2584 51.0254 -78444.2616 -1297.8615 0.0000 0.0000 0.0000 -65680.6536 0.0000 -65680.6536 -65680.6536 0.0000 -5777.4164 -4793.6027 329585.6008 -5777.4164 -4793.6027 LINE MINIMIZER BRACKET: DX 0.000581545 0.00116309 DU -1.52961 810.957 DUDX -230536 226441 1.18168e+06 PRESSURE: 196 -4575.92 -312.203 -146.959 -312.203 -4984.71 -71.7484 -146.959 -71.7484 -4262.14 GPRESSURE: 196 -4465.43 -291.857 -163.224 -288.419 -4835.83 -66.9149 -175.459 -24.6454 -4210.26 ENERGY: 196 2185.3710 4205.5987 6298.6342 27.9849 -77764.9107 -1476.7696 0.0000 0.0000 0.0000 -66524.0916 0.0000 -66524.0916 -66524.0916 0.0000 -4607.5900 -4503.8410 329585.6008 -4607.5900 -4503.8410 LINE MINIMIZER BRACKET: DX 0.000294111 0.000287434 DU -34.0109 32.4813 DUDX -230536 -366.936 226441 LINE MINIMIZER REDUCING GRADIENT FROM 625850 TO 625.85 PRESSURE: 197 -4910.21 -287.479 -128.358 -287.479 -5326.77 -74.3798 -128.358 -74.3798 -4568.24 GPRESSURE: 197 -4582.38 -296.238 -141.101 -300.83 -4932.05 -56.4832 -155.028 -9.20649 -4264.57 ENERGY: 197 2194.5961 4217.5662 6286.6171 24.8301 -78043.5700 -1452.0286 0.0000 0.0000 0.0000 -66771.9892 0.0000 -66771.9892 -66771.9892 0.0000 -4935.0718 -4592.9999 329585.6008 -4935.0718 -4592.9999 PRESSURE: 198 -5317.6 -262.38 -117.19 -262.38 -5742.11 -69.7689 -117.19 -69.7689 -4942.02 GPRESSURE: 198 -4695.32 -302.794 -120.973 -315.455 -5026.03 -41.921 -136.982 12.6216 -4307.42 ENERGY: 198 2341.2728 4298.9329 6278.3449 24.4739 -78325.0447 -1400.2463 0.0000 0.0000 0.0000 -66782.2666 0.0000 -66782.2666 -66782.2666 0.0000 -5333.9102 -4676.2579 329585.6008 -5333.9102 -4676.2579 PRESSURE: 199 -6321.37 -221.931 -79.4552 -221.931 -6791.14 -56.0102 -79.4552 -56.0102 -5845.52 GPRESSURE: 199 -4865.23 -332.284 -33.3053 -367.92 -5210.47 -38.4442 -57.7902 65.1959 -4275.67 ENERGY: 199 3088.0655 4662.8605 6271.7893 31.3483 -78895.9047 -1181.1207 0.0000 0.0000 0.0000 -66022.9618 0.0000 -66022.9618 -66022.9618 0.0000 -6319.3450 -4783.7895 329585.6008 -6319.3450 -4783.7895 LINE MINIMIZER BRACKET: DX 0.000585531 0.00117106 DU -10.2774 759.305 DUDX -223335 191792 1.14673e+06 PRESSURE: 200 -5122.03 -273.95 -121.674 -273.95 -5542.61 -72.6681 -121.674 -72.6681 -4762.59 GPRESSURE: 200 -4644.29 -299.537 -130.333 -308.457 -4983.02 -48.7786 -145.343 1.8969 -4289.67 TIMING: 200 CPU: 2.55456, 0.0105785/step Wall: 2.55456, 0.0105785/step, 0.0111662 hours remaining, 3405.292969 MB of memory 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 2256.3797 4253.1679 6281.6823 24.3027 -78195.7349 -1427.4885 0.0000 0.0000 0.0000 -66807.6908 0.0000 -66807.6908 -66807.6908 0.0000 -5142.4107 -4638.9976 329585.6008 -5142.4107 -4638.9976 LINE MINIMIZER BRACKET: DX 0.000317312 0.000268219 DU -35.7016 25.4242 DUDX -223335 -1195.63 191792 PRESSURE: 201 -5140.93 -272.795 -121.232 -272.795 -5561.83 -72.4729 -121.232 -72.4729 -4779.88 GPRESSURE: 201 -4649.48 -299.839 -129.466 -309.13 -4987.3 -48.1349 -144.573 2.87638 -4291.57 ENERGY: 201 2263.5031 4257.1017 6281.3148 24.2947 -78208.6215 -1425.0421 0.0000 0.0000 0.0000 -66807.4493 0.0000 -66807.4493 -66807.4493 0.0000 -5160.8790 -4642.7820 329585.6008 -5160.8790 -4642.7820 LINE MINIMIZER BRACKET: DX 0.000317312 2.68219e-05 DU -35.7016 0.241514 DUDX -223335 -1195.63 17862.5 PRESSURE: 202 -5123.94 -273.838 -121.623 -273.838 -5544.52 -72.6422 -121.623 -72.6422 -4764.32 GPRESSURE: 202 -4644.84 -299.57 -130.241 -308.528 -4983.44 -48.7073 -145.262 2.00174 -4289.88 ENERGY: 202 2257.0786 4253.5548 6281.6452 24.3016 -78197.0305 -1427.2466 0.0000 0.0000 0.0000 -66807.6969 0.0000 -66807.6969 -66807.6969 0.0000 -5144.2593 -4639.3853 329585.6008 -5144.2593 -4639.3853 LINE MINIMIZER BRACKET: DX 2.68219e-06 2.41397e-05 DU -0.00608225 0.247597 DUDX -1195.63 707.875 17862.5 PRESSURE: 203 -5123.71 -273.85 -121.63 -273.85 -5544.29 -72.644 -121.63 -72.644 -4764.11 GPRESSURE: 203 -4644.77 -299.566 -130.252 -308.519 -4983.39 -48.7144 -145.271 1.9905 -4289.85 ENERGY: 203 2256.9953 4253.5087 6281.6496 24.3017 -78196.8748 -1427.2754 0.0000 0.0000 0.0000 -66807.6948 0.0000 -66807.6948 -66807.6948 0.0000 -5144.0376 -4639.3374 329585.6008 -5144.0376 -4639.3374 LINE MINIMIZER BRACKET: DX 3.19046e-07 2.41397e-05 DU -0.00205564 0.247597 DUDX 481.475 707.875 17862.5 PRESSURE: 204 -5123.94 -273.838 -121.623 -273.838 -5544.52 -72.6422 -121.623 -72.6422 -4764.32 GPRESSURE: 204 -4644.84 -299.57 -130.241 -308.528 -4983.44 -48.7073 -145.262 2.00174 -4289.88 ENERGY: 204 2257.0786 4253.5548 6281.6452 24.3016 -78197.0305 -1427.2466 0.0000 0.0000 0.0000 -66807.6969 0.0000 -66807.6969 -66807.6969 0.0000 -5144.2593 -4639.3853 329585.6008 -5144.2593 -4639.3853 LINE MINIMIZER REDUCING GRADIENT FROM 564385 TO 564.385 PRESSURE: 205 -5007.16 -272.288 -122.198 -272.288 -5409.9 -56.5871 -122.198 -56.5871 -4611.94 GPRESSURE: 205 -4660.88 -309.731 -118.441 -313.489 -4994.68 -47.7248 -134.079 -2.30927 -4263.82 ENERGY: 205 2215.7990 4199.5475 6269.1849 20.8281 -78318.5903 -1398.4189 0.0000 0.0000 0.0000 -67011.6498 0.0000 -67011.6498 -67011.6498 0.0000 -5009.6625 -4639.7928 329585.6008 -5009.6625 -4639.7928 PRESSURE: 206 -4951.22 -265.524 -129.032 -265.524 -5355.29 -32.3586 -129.032 -32.3586 -4529.39 GPRESSURE: 206 -4673.07 -319.204 -109.319 -316.68 -5015.99 -43.3137 -122.982 -1.38914 -4238.95 ENERGY: 206 2324.9600 4215.7760 6260.1416 22.4105 -78442.1114 -1348.0486 0.0000 0.0000 0.0000 -66966.8718 0.0000 -66966.8718 -66966.8718 0.0000 -4945.3002 -4642.6684 329585.6008 -4945.3002 -4642.6684 LINE MINIMIZER BRACKET: DX 0.000583014 0.000583014 DU -203.953 44.7779 DUDX -564385 -138188 293550 PRESSURE: 207 -4982.59 -270.658 -123.766 -270.658 -5383.52 -49.7533 -123.766 -49.7533 -4577.73 GPRESSURE: 207 -4665.33 -312.782 -115.17 -314.677 -5000.32 -46.7702 -130.564 -2.66311 -4255.74 ENERGY: 207 2234.3222 4197.0810 6265.7752 20.8283 -78358.0366 -1384.6034 0.0000 0.0000 0.0000 -67024.6332 0.0000 -67024.6332 -67024.6332 0.0000 -4981.2809 -4640.4664 329585.6008 -4981.2809 -4640.4664 LINE MINIMIZER BRACKET: DX 0.000187369 0.000395645 DU -12.9835 57.7614 DUDX -138188 -477.211 293550 LINE MINIMIZER REDUCING GRADIENT FROM 482343 TO 482.343 PRESSURE: 208 -4789.1 -268.346 -126.836 -268.346 -5168.7 -45.2352 -126.836 -45.2352 -4386.27 GPRESSURE: 208 -4655.59 -305.11 -117.022 -305.864 -4984.31 -57.7465 -131.317 -18.4007 -4248.77 ENERGY: 208 2170.7247 4145.9814 6259.3939 21.1794 -78368.3629 -1374.1822 0.0000 0.0000 0.0000 -67145.2657 0.0000 -67145.2657 -67145.2657 0.0000 -4781.3568 -4629.5571 329585.6008 -4781.3568 -4629.5571 PRESSURE: 209 -4609.76 -265.067 -130.822 -265.067 -4969.61 -39.8738 -130.822 -39.8738 -4209.28 GPRESSURE: 209 -4646.08 -297.375 -119.59 -297.178 -4968.24 -68.1925 -132.599 -33.4829 -4242.28 ENERGY: 209 2130.6989 4111.0545 6254.5220 23.0247 -78379.0680 -1359.4271 0.0000 0.0000 0.0000 -67219.1949 0.0000 -67219.1949 -67219.1949 0.0000 -4596.2167 -4618.8644 329585.6008 -4596.2167 -4618.8644 PRESSURE: 210 -4292.99 -256.426 -142.382 -256.426 -4618.53 -26.3049 -142.382 -26.3049 -3897.83 GPRESSURE: 210 -4627.09 -282.529 -127.518 -281.09 -4935.91 -87.2421 -137.046 -61.4753 -4230.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2119.6700 4090.3185 6247.5421 30.8743 -78401.4655 -1316.6489 0.0000 0.0000 0.0000 -67229.7094 0.0000 -67229.7094 -67229.7094 0.0000 -4269.7828 -4597.6978 329585.6008 -4269.7828 -4597.6978 PRESSURE: 211 -3825.21 -236.43 -177.536 -236.43 -4092.84 10.0126 -177.536 10.0126 -3434.83 GPRESSURE: 211 -4588.68 -260.624 -149.218 -259.385 -4857.76 -120.014 -145.894 -111.324 -4196.52 ENERGY: 211 2372.0578 4243.7030 6242.2482 62.6967 -78450.1782 -1168.7606 0.0000 0.0000 0.0000 -66698.2331 0.0000 -66698.2331 -66698.2331 0.0000 -3784.2955 -4547.6515 329585.6008 -3784.2955 -4547.6515 LINE MINIMIZER BRACKET: DX 0.0005978 0.0011956 DU -10.5145 531.476 DUDX -169961 134452 763123 PRESSURE: 212 -4426.21 -260.587 -136.649 -260.587 -4766.17 -32.7701 -136.649 -32.7701 -4028.66 GPRESSURE: 212 -4635.49 -289.003 -123.569 -287.989 -4950.4 -79.0976 -134.81 -49.4339 -4235.45 ENERGY: 212 2113.2937 4091.3902 6250.2884 26.7380 -78391.4470 -1337.7974 0.0000 0.0000 0.0000 -67247.5341 0.0000 -67247.5341 -67247.5341 0.0000 -4407.0138 -4607.1124 329585.6008 -4407.0138 -4607.1124 LINE MINIMIZER BRACKET: DX 0.000333478 0.000264322 DU -28.3392 17.8247 DUDX -169961 162.743 134452 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 482817 TO 482.817 PRESSURE: 213 -5344.42 -276.981 -97.7377 -276.981 -5716.69 -84.3645 -97.7377 -84.3645 -5084.06 GPRESSURE: 213 -4727.18 -296.019 -91.1854 -316.865 -5086.86 -43.2452 -100.034 -9.80317 -4435.21 ENERGY: 213 2827.4383 4193.9453 6242.1412 20.6339 -78748.1245 -1357.7398 0.0000 0.0000 0.0000 -66821.7055 0.0000 -66821.7055 -66821.7055 0.0000 -5381.7234 -4749.7532 329585.6008 -5381.7234 -4749.7532 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 425.829 DUDX -482817 -482817 897172 PRESSURE: 214 -4715.33 -273.497 -112.722 -273.497 -5052.84 -57.5943 -112.722 -57.5943 -4350.26 GPRESSURE: 214 -4660.15 -294.435 -103.198 -301.664 -4977.84 -68.8494 -116.268 -38.2701 -4283.1 ENERGY: 214 2120.5774 4065.0583 6245.0301 21.9195 -78515.9023 -1356.4158 0.0000 0.0000 0.0000 -67419.7326 0.0000 -67419.7326 -67419.7326 0.0000 -4706.1426 -4640.3638 329585.6008 -4706.1426 -4640.3638 LINE MINIMIZER BRACKET: DX 0.000715759 0.00133224 DU -172.199 598.027 DUDX -482817 581.091 897172 PRESSURE: 215 -4684.98 -272.517 -114.657 -272.517 -5022.03 -55.3613 -114.657 -55.3613 -4315.96 GPRESSURE: 215 -4657.48 -293.987 -104.856 -300.395 -4974.21 -69.8792 -117.959 -39.3988 -4277.5 ENERGY: 215 2108.1887 4064.6139 6245.4918 22.3107 -78503.4591 -1355.2131 0.0000 0.0000 0.0000 -67418.0672 0.0000 -67418.0672 -67418.0672 0.0000 -4674.3240 -4636.3965 329585.6008 -4674.3240 -4636.3965 LINE MINIMIZER BRACKET: DX 7.15759e-05 0.00133224 DU -1.66547 598.027 DUDX -47547.7 581.091 897172 PRESSURE: 216 -4712.29 -273.402 -112.903 -273.402 -5049.74 -57.3761 -112.903 -57.3761 -4346.81 GPRESSURE: 216 -4659.88 -294.391 -103.352 -301.538 -4977.47 -68.9555 -116.427 -38.3859 -4282.54 ENERGY: 216 2119.2217 4064.9833 6245.0754 21.9578 -78514.6610 -1356.3014 0.0000 0.0000 0.0000 -67419.7242 0.0000 -67419.7242 -67419.7242 0.0000 -4702.9446 -4639.9630 329585.6008 -4702.9446 -4639.9630 LINE MINIMIZER BRACKET: DX 7.15759e-06 0.00133224 DU -0.00840994 598.027 DUDX -4231.2 581.091 897172 PRESSURE: 217 -4714.82 -273.48 -112.752 -273.48 -5052.33 -57.5564 -112.752 -57.5564 -4349.68 GPRESSURE: 217 -4660.1 -294.426 -103.224 -301.642 -4977.78 -68.8653 -116.295 -38.2875 -4283.01 ENERGY: 217 2120.3513 4065.0454 6245.0376 21.9259 -78515.6957 -1356.3970 0.0000 0.0000 0.0000 -67419.7324 0.0000 -67419.7324 -67419.7324 0.0000 -4705.6118 -4640.2959 329585.6008 -4705.6118 -4640.2959 LINE MINIMIZER BRACKET: DX 1.18425e-06 0.00133224 DU -0.000200547 598.027 DUDX -215.109 581.091 897172 LINE MINIMIZER REDUCING GRADIENT FROM 255098 TO 255.098 PRESSURE: 218 -4744.95 -278.068 -107.977 -278.068 -5089.53 -52.5537 -107.977 -52.5537 -4385.29 GPRESSURE: 218 -4655.24 -294.623 -104.483 -300.694 -4978.82 -59.0424 -119.188 -30.4676 -4292.3 ENERGY: 218 2118.4498 4036.9558 6242.2978 19.9998 -78539.4900 -1366.9672 0.0000 0.0000 0.0000 -67488.7539 0.0000 -67488.7539 -67488.7539 0.0000 -4739.9218 -4642.1185 329585.6008 -4739.9218 -4642.1185 PRESSURE: 219 -4776.58 -282.458 -103.035 -282.458 -5129.05 -47.5124 -103.035 -47.5124 -4425.25 GPRESSURE: 219 -4649.82 -294.672 -105.315 -299.761 -4980.29 -49.6085 -121.609 -22.5404 -4302.91 ENERGY: 219 2131.5195 4014.5311 6240.2787 18.9194 -78563.3044 -1375.5919 0.0000 0.0000 0.0000 -67533.6475 0.0000 -67533.6475 -67533.6475 0.0000 -4776.9627 -4644.3392 329585.6008 -4776.9627 -4644.3392 PRESSURE: 220 -4844.86 -290.212 -93.965 -290.212 -5215.41 -37.4622 -93.965 -37.4622 -4520.08 GPRESSURE: 220 -4638.31 -293.981 -107.049 -297.278 -4984.69 -31.7698 -126.383 -6.82495 -4330.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2202.2771 3986.7162 6237.6194 18.8559 -78610.9310 -1388.1366 0.0000 0.0000 0.0000 -67553.5990 0.0000 -67553.5990 -67553.5990 0.0000 -4860.1166 -4651.2391 329585.6008 -4860.1166 -4651.2391 PRESSURE: 221 -5003.24 -299.857 -82.6492 -299.857 -5420.16 -15.3416 -82.6492 -15.3416 -4775.64 GPRESSURE: 221 -4614.95 -288.346 -115.462 -287.68 -5001.65 3.68735 -140.054 25.3366 -4420.86 ENERGY: 221 2518.3066 3999.2806 6234.1690 25.2813 -78706.2547 -1398.8308 0.0000 0.0000 0.0000 -67328.0480 0.0000 -67328.0480 -67328.0480 0.0000 -5066.3486 -4679.1533 329585.6008 -5066.3486 -4679.1533 LINE MINIMIZER BRACKET: DX 0.000636919 0.00127384 DU -19.9515 225.551 DUDX -103670 39861.6 312254 PRESSURE: 222 -4825.02 -288.228 -96.3154 -288.228 -5190.15 -40.2863 -96.3154 -40.2863 -4491.42 GPRESSURE: 222 -4641.56 -294.319 -106.464 -298.115 -4983.18 -36.6619 -124.967 -11.205 -4321.89 ENERGY: 222 2176.5019 3992.2126 6238.2554 18.6210 -78597.5764 -1385.1861 0.0000 0.0000 0.0000 -67557.1717 0.0000 -67557.1717 -67557.1717 0.0000 -4835.5339 -4648.8777 329585.6008 -4835.5339 -4648.8777 LINE MINIMIZER BRACKET: DX 0.000458595 0.000178324 DU -23.5242 3.57266 DUDX -103670 402.027 39861.6 PRESSURE: 223 -4820.01 -287.691 -96.9504 -287.691 -5183.82 -41.0148 -96.9504 -41.0148 -4484.35 GPRESSURE: 223 -4642.39 -294.385 -106.333 -298.31 -4982.85 -37.9361 -124.619 -12.3382 -4319.79 ENERGY: 223 2170.6206 3993.9142 6238.4281 18.5907 -78594.1575 -1384.3606 0.0000 0.0000 0.0000 -67556.9644 0.0000 -67556.9644 -67556.9644 0.0000 -4829.3938 -4648.3429 329585.6008 -4829.3938 -4648.3429 LINE MINIMIZER BRACKET: DX 4.58595e-05 0.000178324 DU -0.207237 3.57266 DUDX -9829.26 402.027 39861.6 PRESSURE: 224 -4824.52 -288.176 -96.3812 -288.176 -5189.51 -40.3609 -96.3812 -40.3609 -4490.71 GPRESSURE: 224 -4641.64 -294.326 -106.453 -298.136 -4983.14 -36.7907 -124.934 -11.3199 -4321.68 ENERGY: 224 2175.9000 3992.3775 6238.2724 18.6174 -78597.2339 -1385.1048 0.0000 0.0000 0.0000 -67557.1714 0.0000 -67557.1714 -67557.1714 0.0000 -4834.9161 -4648.8225 329585.6008 -4834.9161 -4648.8225 LINE MINIMIZER BRACKET: DX 4.58595e-06 0.000178324 DU -0.000258868 3.57266 DUDX -619.74 402.027 39861.6 LINE MINIMIZER REDUCING GRADIENT FROM 319675 TO 319.675 PRESSURE: 225 -4752.28 -279.016 -114.4 -279.016 -5110.12 -38.9831 -114.4 -38.9831 -4398.37 GPRESSURE: 225 -4633.07 -276.691 -118.275 -278.155 -4981.14 -38.7242 -134.67 -16.6108 -4313.17 ENERGY: 225 2131.3357 3934.2226 6233.1481 18.9657 -78591.8498 -1395.9146 0.0000 0.0000 0.0000 -67670.0923 0.0000 -67670.0923 -67670.0923 0.0000 -4753.5890 -4642.4608 329585.6008 -4753.5890 -4642.4608 PRESSURE: 226 -4687.74 -270.819 -134.556 -270.819 -5043.65 -39.3422 -134.556 -39.3422 -4316.03 GPRESSURE: 226 -4623.91 -260.624 -131.601 -259.614 -4982.84 -42.2491 -146.053 -23.0899 -4305.32 ENERGY: 226 2113.5530 3899.3420 6229.1534 19.8529 -78586.3451 -1402.7935 0.0000 0.0000 0.0000 -67727.2373 0.0000 -67727.2373 -67727.2373 0.0000 -4682.4722 -4637.3589 329585.6008 -4682.4722 -4637.3589 PRESSURE: 227 -4581.84 -258.195 -180.974 -258.195 -4950.18 -44.054 -180.974 -44.054 -4181.27 GPRESSURE: 227 -4603.9 -234.081 -163.062 -227.634 -4998.03 -52.357 -174.206 -37.4322 -4290.98 ENERGY: 227 2156.2665 3900.3867 6224.0177 24.3606 -78575.6643 -1404.2331 0.0000 0.0000 0.0000 -67674.8659 0.0000 -67674.8659 -67674.8659 0.0000 -4571.0942 -4630.9705 329585.6008 -4571.0942 -4630.9705 LINE MINIMIZER BRACKET: DX 0.000439859 0.000879718 DU -57.145 52.3714 DUDX -193222 -67017.1 186754 PRESSURE: 228 -4656.72 -266.863 -146.076 -266.863 -5013.91 -40.0932 -146.076 -40.0932 -4276.58 GPRESSURE: 228 -4618.88 -252.736 -139.307 -250.361 -4985.47 -44.567 -152.786 -26.7926 -4301.5 ENERGY: 228 2114.7951 3890.3941 6227.4606 20.6092 -78583.5127 -1404.8233 0.0000 0.0000 0.0000 -67735.0770 0.0000 -67735.0770 -67735.0770 0.0000 -4649.0701 -4635.2859 329585.6008 -4649.0701 -4635.2859 LINE MINIMIZER BRACKET: DX 0.000232937 0.00064678 DU -7.83967 60.2111 DUDX -67017.1 -202.001 186754 LINE MINIMIZER REDUCING GRADIENT FROM 234650 TO 234.65 PRESSURE: 229 -4608.49 -285.133 -131.263 -285.133 -4933.51 -47.8378 -131.263 -47.8378 -4239.86 GPRESSURE: 229 -4629.65 -276.476 -118.501 -271.259 -4969.71 -53.1618 -134.004 -37.2087 -4298.79 ENERGY: 229 2078.9815 3855.5084 6222.8623 19.5880 -78590.7081 -1409.4535 0.0000 0.0000 0.0000 -67823.2214 0.0000 -67823.2214 -67823.2214 0.0000 -4593.9527 -4632.7177 329585.6008 -4593.9527 -4632.7177 PRESSURE: 230 -4569.35 -304.537 -117.472 -304.537 -4864.98 -53.3901 -117.472 -53.3901 -4210.78 GPRESSURE: 230 -4641.53 -302.387 -99.1565 -294.355 -4957.44 -59.786 -117.016 -44.9421 -4294.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2069.1649 3836.0831 6219.2087 20.5757 -78597.9544 -1411.1273 0.0000 0.0000 0.0000 -67864.0493 0.0000 -67864.0493 -67864.0493 0.0000 -4548.3707 -4631.2591 329585.6008 -4548.3707 -4631.2591 PRESSURE: 231 -4518 -345.474 -94.5648 -345.474 -4761.88 -58.3248 -94.5648 -58.3248 -4172.26 GPRESSURE: 231 -4667.21 -361.39 -66.8344 -347.094 -4940.23 -67.2692 -93.403 -47.5997 -4277.17 ENERGY: 231 2127.1730 3843.5323 6212.7482 27.4576 -78612.6689 -1403.4767 0.0000 0.0000 0.0000 -67805.2344 0.0000 -67805.2344 -67805.2344 0.0000 -4484.0466 -4628.2018 329585.6008 -4484.0466 -4628.2018 LINE MINIMIZER BRACKET: DX 0.000476577 0.000953153 DU -40.8279 58.8149 DUDX -135269 -36580.6 161575 PRESSURE: 232 -4557.01 -312.025 -112.702 -312.025 -4842.5 -54.8575 -112.702 -54.8575 -4201.73 GPRESSURE: 232 -4646.07 -312.65 -92.4702 -303.541 -4953.72 -61.6996 -111.388 -46.9054 -4292.7 ENERGY: 232 2072.1278 3832.8036 6217.9409 21.4044 -78600.6452 -1410.9157 0.0000 0.0000 0.0000 -67867.2842 0.0000 -67867.2842 -67867.2842 0.0000 -4533.7485 -4630.8294 329585.6008 -4533.7485 -4630.8294 LINE MINIMIZER BRACKET: DX 0.000177374 0.000775779 DU -3.2349 62.0498 DUDX -36580.6 -308.806 161575 PRESSURE: 233 -4552.02 -315.33 -110.672 -315.33 -4833.17 -55.4229 -110.672 -55.4229 -4198.09 GPRESSURE: 233 -4648.1 -317.239 -89.6272 -307.65 -4952.2 -62.4694 -109.059 -47.6019 -4291.67 ENERGY: 233 2074.5502 3832.0421 6217.3845 21.8388 -78601.8350 -1410.6682 0.0000 0.0000 0.0000 -67866.6876 0.0000 -67866.6876 -67866.6876 0.0000 -4527.7580 -4630.6566 329585.6008 -4527.7580 -4630.6566 LINE MINIMIZER BRACKET: DX 0.000177374 7.75779e-05 DU -3.2349 0.59657 DUDX -36580.6 -308.806 15554.9 PRESSURE: 234 -4556.51 -312.348 -112.491 -312.348 -4841.57 -54.9215 -112.491 -54.9215 -4201.36 GPRESSURE: 234 -4646.28 -313.1 -92.1777 -303.942 -4953.58 -61.7835 -111.145 -46.9846 -4292.6 ENERGY: 234 2072.3392 3832.7090 6217.8854 21.4459 -78600.7701 -1410.8953 0.0000 0.0000 0.0000 -67867.2859 0.0000 -67867.2859 -67867.2859 0.0000 -4533.1458 -4630.8193 329585.6008 -4533.1458 -4630.8193 LINE MINIMIZER BRACKET: DX 7.75779e-06 6.98201e-05 DU -0.00167936 0.598249 DUDX -308.806 1276.78 15554.9 LINE MINIMIZER REDUCING GRADIENT FROM 193761 TO 193.761 PRESSURE: 235 -4639.19 -306.369 -116.646 -306.369 -4936.19 -50.1369 -116.646 -50.1369 -4299.1 GPRESSURE: 235 -4665.28 -310.519 -101.499 -296.204 -4984.8 -48.7296 -119.019 -39.764 -4324.86 ENERGY: 235 2072.3758 3820.7736 6213.8436 21.8912 -78657.6884 -1410.6859 0.0000 0.0000 0.0000 -67939.4902 0.0000 -67939.4902 -67939.4902 0.0000 -4624.8274 -4658.3118 329585.6008 -4624.8274 -4658.3118 PRESSURE: 236 -4729.07 -298.973 -121.219 -298.973 -5037.28 -44.9449 -121.219 -44.9449 -4403.35 GPRESSURE: 236 -4685.62 -307.391 -111.133 -287.841 -5016.41 -35.3605 -127.644 -31.4901 -4357.4 ENERGY: 236 2089.6745 3817.7629 6210.0990 22.8760 -78714.7859 -1408.4758 0.0000 0.0000 0.0000 -67982.8493 0.0000 -67982.8493 -67982.8493 0.0000 -4723.2335 -4686.4784 329585.6008 -4723.2335 -4686.4784 PRESSURE: 237 -4930.51 -280.148 -131.66 -280.148 -5259.09 -33.4017 -131.66 -33.4017 -4630.64 GPRESSURE: 237 -4730.13 -299.98 -131.428 -269.792 -5080.8 -7.63569 -147.969 -10.8773 -4422.1 ENERGY: 237 2177.1167 3838.7538 6203.5204 26.7982 -78829.6262 -1397.6637 0.0000 0.0000 0.0000 -67981.1008 0.0000 -67981.1008 -67981.1008 0.0000 -4940.0815 -4744.3458 329585.6008 -4940.0815 -4744.3458 LINE MINIMIZER BRACKET: DX 0.000446209 0.000892417 DU -43.3591 1.74845 DUDX -129713 -64594.3 69256.6 PRESSURE: 238 -4823.18 -290.508 -126.06 -290.508 -5141.71 -39.5799 -126.06 -39.5799 -4510.6 GPRESSURE: 238 -4706.58 -303.961 -120.8 -279.272 -5047.54 -22.1247 -136.906 -22.3027 -4389 ENERGY: 238 2123.2200 3823.4351 6206.7533 24.4207 -78770.4129 -1404.3320 0.0000 0.0000 0.0000 -67996.9159 0.0000 -67996.9159 -67996.9159 0.0000 -4825.1618 -4714.3718 329585.6008 -4825.1618 -4714.3718 LINE MINIMIZER BRACKET: DX 0.000433073 0.000459344 DU -14.0666 15.8151 DUDX -64594.3 -280.95 69256.6 PRESSURE: 239 -4833.57 -289.529 -126.608 -289.529 -5153.12 -38.9708 -126.608 -38.9708 -4522.33 GPRESSURE: 239 -4708.88 -303.572 -121.854 -278.334 -5050.83 -20.6844 -137.96 -21.2295 -4392.35 ENERGY: 239 2127.7565 3824.5354 6206.4153 24.6222 -78776.3236 -1403.7728 0.0000 0.0000 0.0000 -67996.7671 0.0000 -67996.7671 -67996.7671 0.0000 -4836.3391 -4717.3537 329585.6008 -4836.3391 -4717.3537 LINE MINIMIZER BRACKET: DX 0.000433073 4.59344e-05 DU -14.0666 0.148789 DUDX -64594.3 -280.95 6609 PRESSURE: 240 -4824.23 -290.416 -126.118 -290.416 -5142.85 -39.5192 -126.118 -39.5192 -4511.77 GPRESSURE: 240 -4706.82 -303.928 -120.909 -279.183 -5047.87 -21.9809 -137.014 -22.1964 -4389.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2123.6652 3823.5409 6206.7193 24.4405 -78771.0093 -1404.2772 0.0000 0.0000 0.0000 -67996.9207 0.0000 -67996.9207 -67996.9207 0.0000 -4826.2828 -4714.6763 329585.6008 -4826.2828 -4714.6763 LINE MINIMIZER BRACKET: DX 4.59344e-06 4.1341e-05 DU -0.00478845 0.153578 DUDX -280.95 407.43 6609 PRESSURE: 241 -4824.09 -290.427 -126.11 -290.427 -5142.69 -39.5274 -126.11 -39.5274 -4511.61 GPRESSURE: 241 -4706.79 -303.931 -120.894 -279.194 -5047.82 -22.0008 -136.998 -22.211 -4389.29 ENERGY: 241 2123.6025 3823.5260 6206.7241 24.4377 -78770.9260 -1404.2849 0.0000 0.0000 0.0000 -67996.9207 0.0000 -67996.9207 -67996.9207 0.0000 -4826.1258 -4714.6342 329585.6008 -4826.1258 -4714.6342 LINE MINIMIZER BRACKET: DX 3.94804e-06 6.45399e-07 DU -0.00479646 8.01422e-06 DUDX -280.95 310.702 407.43 LINE MINIMIZER REDUCING GRADIENT FROM 244504 TO 244.504 PRESSURE: 242 -4875.36 -306.256 -121.223 -306.256 -5170.82 -50.721 -121.223 -50.721 -4553.88 GPRESSURE: 242 -4722.32 -317.226 -117.814 -289.074 -5039.11 -28.2243 -128.551 -32.9597 -4412.72 ENERGY: 242 2120.3484 3816.3836 6202.0864 23.0373 -78825.8912 -1404.3752 0.0000 0.0000 0.0000 -68068.4105 0.0000 -68068.4105 -68068.4105 0.0000 -4866.6852 -4724.7179 329585.6008 -4866.6852 -4724.7179 PRESSURE: 243 -4933.26 -321.012 -116.927 -321.012 -5208.86 -61.4757 -116.927 -61.4757 -4603.89 GPRESSURE: 243 -4738.16 -329.644 -115.467 -297.765 -5033.77 -33.9247 -120.865 -42.7403 -4436.93 ENERGY: 243 2139.0892 3818.1399 6197.6978 22.1312 -78881.0638 -1402.3521 0.0000 0.0000 0.0000 -68106.3578 0.0000 -68106.3578 -68106.3578 0.0000 -4915.3364 -4736.2854 329585.6008 -4915.3364 -4736.2854 PRESSURE: 244 -5069.17 -346.742 -109.661 -346.742 -5314.18 -81.8293 -109.661 -81.8293 -4727.4 GPRESSURE: 244 -4770.91 -351.303 -112.433 -311.129 -5032.76 -43.9276 -107.328 -59.7441 -4487.94 ENERGY: 244 2243.3149 3847.8158 6189.7367 21.4692 -78992.0028 -1391.9378 0.0000 0.0000 0.0000 -68081.6039 0.0000 -68081.6039 -68081.6039 0.0000 -5036.9181 -4763.8697 329585.6008 -5036.9181 -4763.8697 LINE MINIMIZER BRACKET: DX 0.000361155 0.000722311 DU -37.9473 24.7539 DUDX -151549 -58650.4 127257 PRESSURE: 245 -4973.31 -329.716 -114.484 -329.716 -5237.94 -68.0245 -114.484 -68.0245 -4639.45 GPRESSURE: 245 -4748.4 -336.981 -114.315 -302.593 -5032.1 -37.2444 -116.372 -48.4205 -4452.61 ENERGY: 245 2162.3280 3823.7719 6195.0630 21.7737 -78916.0067 -1399.9882 0.0000 0.0000 0.0000 -68113.0584 0.0000 -68113.0584 -68113.0584 0.0000 -4950.2312 -4744.3707 329585.6008 -4950.2312 -4744.3707 LINE MINIMIZER BRACKET: DX 0.000227957 0.000494354 DU -6.70052 31.4544 DUDX -58650.4 -5.83515 127257 LINE MINIMIZER REDUCING GRADIENT FROM 239663 TO 239.663 PRESSURE: 246 -4921.92 -323.558 -113.975 -323.558 -5187.32 -61.3944 -113.975 -61.3944 -4609.06 GPRESSURE: 246 -4757.53 -331.924 -109.261 -295.206 -5040.04 -35.0724 -110.466 -46.8023 -4474.6 ENERGY: 246 2131.6391 3811.5679 6190.2507 21.6467 -78938.8736 -1402.0210 0.0000 0.0000 0.0000 -68185.7902 0.0000 -68185.7902 -68185.7902 0.0000 -4906.0973 -4757.3902 329585.6008 -4906.0973 -4757.3902 PRESSURE: 247 -4877.68 -316.413 -113.835 -316.413 -5144.04 -55.0835 -113.835 -55.0835 -4584.64 GPRESSURE: 247 -4766.82 -326.531 -104.706 -287.498 -5048.65 -32.6114 -105.479 -44.144 -4495 ENERGY: 247 2114.8177 3806.7017 6185.7753 21.8709 -78961.9114 -1401.6446 0.0000 0.0000 0.0000 -68234.3904 0.0000 -68234.3904 -68234.3904 0.0000 -4868.7844 -4770.1570 329585.6008 -4868.7844 -4770.1570 PRESSURE: 248 -4810.95 -298.722 -114.716 -298.722 -5079.62 -43.5587 -114.716 -43.5587 -4554.6 GPRESSURE: 248 -4786.43 -313.871 -96.9359 -270.377 -5068.38 -27.2641 -97.5392 -36.9083 -4532.44 ENERGY: 248 2123.0343 3818.9443 6177.8234 23.2927 -79008.4617 -1394.1971 0.0000 0.0000 0.0000 -68259.5642 0.0000 -68259.5642 -68259.5642 0.0000 -4815.0542 -4795.7520 329585.6008 -4815.0542 -4795.7520 PRESSURE: 249 -4765.58 -248.543 -119.859 -248.543 -5039.76 -25.6705 -119.859 -25.6705 -4573.08 GPRESSURE: 249 -4830.77 -278.522 -85.0756 -226.946 -5119.84 -17.1389 -86.2617 -19.3662 -4598.51 ENERGY: 249 2309.5878 3930.8910 6165.8275 29.6398 -79103.8132 -1353.6998 0.0000 0.0000 0.0000 -68021.5669 0.0000 -68021.5669 -68021.5669 0.0000 -4792.8077 -4849.7045 329585.6008 -4792.8077 -4849.7045 LINE MINIMIZER BRACKET: DX 0.000708102 0.0014162 DU -25.1739 237.997 DUDX -103362 31987.3 304997 PRESSURE: 250 -4824.08 -303.353 -114.393 -303.353 -5092.21 -46.133 -114.393 -46.133 -4559.36 GPRESSURE: 250 -4781.6 -317.142 -98.646 -274.685 -5063.4 -28.5395 -99.2347 -38.775 -4523.87 TIMING: 250 CPU: 3.07305, 0.0103698/step Wall: 3.07305, 0.0103698/step, 0.0108019 hours remaining, 3561.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2116.0216 3813.4011 6179.5870 22.8439 -78997.3667 -1396.7416 0.0000 0.0000 0.0000 -68262.2548 0.0000 -68262.2548 -68262.2548 0.0000 -4825.2194 -4789.6241 329585.6008 -4825.2194 -4789.6241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 0.000540417 0.000167684 DU -27.8644 2.69055 DUDX -103362 -58.3522 31987.3 LINE MINIMIZER REDUCING GRADIENT FROM 218217 TO 218.217 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, 3561.906 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, 3561.906 MB of memory in use PRESSURE: 251 -4756.91 -306.032 -123.986 -306.032 -5013.43 -46.0536 -123.986 -46.0536 -4507.83 GPRESSURE: 251 -4786.94 -322.315 -114.552 -280.502 -5052.8 -32.3034 -108.467 -43.2474 -4505.97 ENERGY: 251 2084.0935 3806.3886 6170.9402 21.6221 -79062.3561 -1393.9860 0.0000 0.0000 0.0000 -68373.2978 0.0000 -68373.2978 -68373.2978 0.0000 -4759.3898 -4781.9036 329585.6008 -4759.3898 -4781.9036 PRESSURE: 252 -4715.5 -306.283 -137.271 -306.283 -4959.3 -46.018 -137.271 -46.018 -4482.97 GPRESSURE: 252 -4795.23 -325.096 -133.995 -284.183 -5044.49 -35.0687 -121.345 -46.1439 -4490.53 ENERGY: 252 2106.0056 3819.0077 6163.5655 21.5788 -79128.1055 -1384.6310 0.0000 0.0000 0.0000 -68402.5790 0.0000 -68402.5790 -68402.5790 0.0000 -4719.2563 -4776.7499 329585.6008 -4719.2563 -4776.7499 PRESSURE: 253 -4710.42 -298.9 -174.265 -298.9 -4924.78 -46.2596 -174.265 -46.2596 -4513.87 GPRESSURE: 253 -4820.95 -322.563 -183.532 -284.623 -5035.06 -37.9573 -157.954 -47.3938 -4467.15 ENERGY: 253 2311.6523 3903.5005 6152.5638 25.5548 -79262.2092 -1345.9764 0.0000 0.0000 0.0000 -68214.9141 0.0000 -68214.9141 -68214.9141 0.0000 -4716.3582 -4774.3841 329585.6008 -4716.3582 -4774.3841 LINE MINIMIZER BRACKET: DX 0.000696171 0.00139234 DU -29.2812 187.665 DUDX -100889 16557.1 253606 PRESSURE: 254 -4719.85 -306.406 -135.223 -306.406 -4965.49 -46.0198 -135.223 -46.0198 -4484.9 GPRESSURE: 254 -4793.94 -324.865 -131.082 -283.806 -5045.56 -34.7366 -119.352 -45.8262 -4492.61 ENERGY: 254 2099.6460 3816.0315 6164.5302 21.5093 -79118.8156 -1386.3508 0.0000 0.0000 0.0000 -68403.4494 0.0000 -68403.4494 -68403.4494 0.0000 -4723.4139 -4777.3692 329585.6008 -4723.4139 -4777.3692 LINE MINIMIZER BRACKET: DX 0.000597851 9.83206e-05 DU -30.1516 0.870402 DUDX -100889 -53.4094 16557.1 LINE MINIMIZER REDUCING GRADIENT FROM 282876 TO 282.876 PRESSURE: 255 -4809.18 -289.135 -129.35 -289.135 -5028.59 -50.7188 -129.35 -50.7188 -4493.16 GPRESSURE: 255 -4824.54 -308.435 -145.023 -266.532 -5047.51 -43.849 -117.646 -50.691 -4449.94 ENERGY: 255 2099.8111 3815.9109 6155.5804 22.6231 -79241.3879 -1376.2059 0.0000 0.0000 0.0000 -68523.6683 0.0000 -68523.6683 -68523.6683 0.0000 -4776.9762 -4773.9990 329585.6008 -4776.9762 -4773.9990 PRESSURE: 256 -4925.2 -269.632 -126.094 -269.632 -5124.78 -54.2891 -126.094 -54.2891 -4533.64 GPRESSURE: 256 -4853.76 -290.871 -159.758 -247.94 -5054.58 -52.2608 -117.027 -54.4921 -4411.99 ENERGY: 256 2154.5243 3839.1776 6148.0093 25.0048 -79364.9305 -1358.4770 0.0000 0.0000 0.0000 -68556.6916 0.0000 -68556.6916 -68556.6916 0.0000 -4861.2041 -4773.4412 329585.6008 -4861.2041 -4773.4412 PRESSURE: 257 -5237.44 -223.578 -126.053 -223.578 -5415.26 -58.7461 -126.053 -58.7461 -4713.26 GPRESSURE: 257 -4909.06 -252.044 -191.011 -207.185 -5082.73 -67.6312 -118.297 -59.3863 -4351.8 ENERGY: 257 2422.0916 3958.3551 6137.2943 34.0183 -79615.3304 -1300.5294 0.0000 0.0000 0.0000 -68364.1003 0.0000 -68364.1003 -68364.1003 0.0000 -5121.9876 -4781.1988 329585.6008 -5121.9876 -4781.1988 LINE MINIMIZER BRACKET: DX 0.000580384 0.00116077 DU -33.0233 192.591 DUDX -131890 17603.1 314295 PRESSURE: 258 -4910.16 -272.045 -126.332 -272.045 -5111.72 -53.9003 -126.332 -53.9003 -4527.1 GPRESSURE: 258 -4850.42 -292.997 -157.957 -250.192 -5053.51 -51.277 -117.029 -54.075 -4416.15 ENERGY: 258 2145.2663 3835.1903 6148.8288 24.6548 -79350.2884 -1360.9615 0.0000 0.0000 0.0000 -68557.3097 0.0000 -68557.3097 -68557.3097 0.0000 -4849.6592 -4773.3597 329585.6008 -4849.6592 -4773.3597 LINE MINIMIZER BRACKET: DX 0.000511819 6.85656e-05 DU -33.6414 0.618077 DUDX -131890 2.77568 17603.1 LINE MINIMIZER REDUCING GRADIENT FROM 257195 TO 257.195 PRESSURE: 259 -4955.94 -273.885 -113.677 -273.885 -5141.65 -52.2386 -113.677 -52.2386 -4583.34 GPRESSURE: 259 -4847.94 -297.843 -145.626 -254.203 -5038.26 -54.2883 -101.607 -47.0376 -4440.14 ENERGY: 259 2134.0149 3825.9784 6141.3966 24.1800 -79463.0430 -1334.7284 0.0000 0.0000 0.0000 -68672.2014 0.0000 -68672.2014 -68672.2014 0.0000 -4893.6443 -4775.4482 329585.6008 -4893.6443 -4775.4482 PRESSURE: 260 -5030.17 -272.607 -102.227 -272.607 -5196.39 -51.5761 -102.227 -51.5761 -4671.32 GPRESSURE: 260 -4848.31 -301.159 -133.526 -256.239 -5022.09 -58.1664 -86.2015 -40.8898 -4470.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2169.9967 3839.0475 6135.1195 24.6560 -79576.9633 -1302.0192 0.0000 0.0000 0.0000 -68710.1628 0.0000 -68710.1628 -68710.1628 0.0000 -4965.9592 -4780.2511 329585.6008 -4965.9592 -4780.2511 PRESSURE: 261 -5260.25 -261.441 -82.0034 -261.441 -5380.89 -53.2876 -82.0034 -53.2876 -4941.06 GPRESSURE: 261 -4853.95 -303.823 -109.635 -254.87 -4987.67 -69.1534 -54.6831 -32.0446 -4547.66 ENERGY: 261 2378.8639 3934.2012 6125.9510 29.2241 -79808.0862 -1216.0912 0.0000 0.0000 0.0000 -68555.9372 0.0000 -68555.9372 -68555.9372 0.0000 -5194.0640 -4796.4295 329585.6008 -5194.0640 -4796.4295 LINE MINIMIZER BRACKET: DX 0.000596574 0.00119315 DU -37.9614 154.226 DUDX -127832 743.394 258082 PRESSURE: 262 -5021.48 -272.851 -103.337 -272.851 -5189.75 -51.5744 -103.337 -51.5744 -4661.09 GPRESSURE: 262 -4848.16 -300.872 -134.739 -256.1 -5023.7 -57.7104 -87.7585 -41.4369 -4467.04 ENERGY: 262 2164.3095 3836.7203 6135.6970 24.5620 -79565.5015 -1305.5868 0.0000 0.0000 0.0000 -68709.7995 0.0000 -68709.7995 -68709.7995 0.0000 -4957.4398 -4779.6349 329585.6008 -4957.4398 -4779.6349 LINE MINIMIZER BRACKET: DX 5.96574e-05 0.00119315 DU -0.363311 154.226 DUDX -12095.1 743.394 258082 PRESSURE: 263 -5029.27 -272.631 -102.336 -272.631 -5195.71 -51.5748 -102.336 -51.5748 -4670.27 GPRESSURE: 263 -4848.28 -301.13 -133.646 -256.225 -5022.26 -58.121 -86.3554 -40.9433 -4470 ENERGY: 263 2169.4073 3838.8045 6135.1767 24.6461 -79575.8086 -1302.3790 0.0000 0.0000 0.0000 -68710.1530 0.0000 -68710.1530 -68710.1530 0.0000 -4965.0852 -4780.1788 329585.6008 -4965.0852 -4780.1788 LINE MINIMIZER BRACKET: DX 5.96574e-06 0.00119315 DU -0.00986281 154.226 DUDX -540.442 743.394 258082 PRESSURE: 264 -5030.03 -272.612 -102.248 -272.612 -5196.28 -51.5758 -102.248 -51.5758 -4671.15 GPRESSURE: 264 -4848.31 -301.156 -133.548 -256.239 -5022.12 -58.1593 -86.2292 -40.8983 -4470.29 ENERGY: 264 2169.9050 3839.0097 6135.1283 24.6544 -79576.7819 -1302.0750 0.0000 0.0000 0.0000 -68710.1596 0.0000 -68710.1596 -68710.1596 0.0000 -4965.8208 -4780.2371 329585.6008 -4965.8208 -4780.2371 LINE MINIMIZER BRACKET: DX 9.25233e-07 0.00119315 DU -0.00327169 154.226 DUDX 544.226 743.394 258082 PRESSURE: 265 -5030.17 -272.607 -102.227 -272.607 -5196.39 -51.5761 -102.227 -51.5761 -4671.32 GPRESSURE: 265 -4848.31 -301.159 -133.526 -256.239 -5022.09 -58.1664 -86.2015 -40.8898 -4470.35 ENERGY: 265 2169.9967 3839.0475 6135.1195 24.6560 -79576.9632 -1302.0192 0.0000 0.0000 0.0000 -68710.1628 0.0000 -68710.1628 -68710.1628 0.0000 -4965.9592 -4780.2511 329585.6008 -4965.9592 -4780.2511 LINE MINIMIZER REDUCING GRADIENT FROM 265024 TO 265.024 PRESSURE: 266 -4974.05 -264.509 -90.75 -264.509 -5144.8 -35.4303 -90.75 -35.4303 -4538 GPRESSURE: 266 -4868.46 -292.892 -118.54 -252.3 -5047.3 -38.4059 -73.7776 -20.9095 -4411.67 ENERGY: 266 2139.4289 3804.3908 6127.5482 23.0576 -79644.2919 -1271.2307 0.0000 0.0000 0.0000 -68821.0970 0.0000 -68821.0970 -68821.0970 0.0000 -4885.6169 -4775.8074 329585.6008 -4885.6169 -4775.8074 PRESSURE: 267 -4943.53 -254.798 -82.0236 -254.798 -5122.98 -18.8344 -82.0236 -18.8344 -4435.24 GPRESSURE: 267 -4889.71 -282.947 -105.712 -246.898 -5076.69 -16.9318 -64.0438 1.07464 -4358.88 ENERGY: 267 2157.5575 3789.0185 6120.9054 22.7796 -79712.8193 -1234.6674 0.0000 0.0000 0.0000 -68857.2258 0.0000 -68857.2258 -68857.2258 0.0000 -4833.9158 -4775.0937 329585.6008 -4833.9158 -4775.0937 PRESSURE: 268 -4959.06 -230.202 -72.4309 -230.202 -5166.87 15.7352 -72.4309 15.7352 -4321.41 GPRESSURE: 268 -4935.87 -258.264 -85.7609 -231.802 -5146.85 31.0966 -52.1427 50.9571 -4270.45 ENERGY: 268 2338.9623 3817.0056 6110.3027 25.6653 -79853.1557 -1143.8626 0.0000 0.0000 0.0000 -68705.0824 0.0000 -68705.0824 -68705.0824 0.0000 -4815.7821 -4784.3920 329585.6008 -4815.7821 -4784.3920 LINE MINIMIZER BRACKET: DX 0.000560306 0.00112061 DU -36.1288 152.143 DUDX -131198 2338.73 269480 PRESSURE: 269 -4945.43 -255.863 -82.7635 -255.863 -5123.86 -20.5305 -82.7635 -20.5305 -4444.15 GPRESSURE: 269 -4887.54 -284.033 -106.891 -247.519 -5073.6 -19.174 -64.8869 -1.23147 -4363.9 ENERGY: 269 2153.5598 3789.6815 6121.5289 22.7523 -79705.9262 -1238.5847 0.0000 0.0000 0.0000 -68856.9885 0.0000 -68856.9885 -68856.9885 0.0000 -4837.8138 -4775.0122 329585.6008 -4837.8138 -4775.0122 LINE MINIMIZER BRACKET: DX 5.60306e-05 0.00112061 DU -0.237302 152.143 DUDX -11008.2 2338.73 269480 PRESSURE: 270 -4943.84 -254.984 -82.1505 -254.984 -5123.13 -19.1397 -82.1505 -19.1397 -4436.76 GPRESSURE: 270 -4889.32 -283.136 -105.918 -247.004 -5076.15 -17.3351 -64.1892 0.658752 -4359.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2156.8109 3789.1222 6121.0156 22.7738 -79711.5830 -1235.3685 0.0000 0.0000 0.0000 -68857.2289 0.0000 -68857.2289 -68857.2289 0.0000 -4834.5772 -4775.0654 329585.6008 -4834.5772 -4775.0654 LINE MINIMIZER BRACKET: DX 4.6064e-05 9.96663e-06 DU -0.24036 0.00305776 DUDX -11008.2 -35.2203 2338.73 LINE MINIMIZER REDUCING GRADIENT FROM 255937 TO 255.937 PRESSURE: 271 -4891.14 -253.423 -94.3129 -253.423 -5041.21 -7.73156 -94.3129 -7.73156 -4397.13 GPRESSURE: 271 -4899.79 -282.3 -109.841 -250.797 -5053.37 -7.4021 -76.1048 8.29611 -4380.76 ENERGY: 271 2122.1559 3759.0256 6112.9694 21.9099 -79787.3704 -1196.7022 0.0000 0.0000 0.0000 -68968.0118 0.0000 -68968.0118 -68968.0118 0.0000 -4776.4942 -4777.9721 329585.6008 -4776.4942 -4777.9721 PRESSURE: 272 -4862.64 -250.963 -106.665 -250.963 -4986.1 5.02015 -106.665 5.02015 -4383.89 GPRESSURE: 272 -4911.28 -279.994 -113.623 -253.339 -5034.26 4.35811 -88.1879 18.0891 -4406.04 ENERGY: 272 2125.2404 3746.8226 6105.7618 21.6073 -79864.3561 -1153.0622 0.0000 0.0000 0.0000 -69017.9862 0.0000 -69017.9862 -69017.9862 0.0000 -4744.2103 -4783.8588 329585.6008 -4744.2103 -4783.8588 PRESSURE: 273 -4878.13 -243.443 -131.812 -243.443 -4955.42 34.917 -131.812 34.917 -4435.54 GPRESSURE: 273 -4936.61 -271.075 -120.521 -254.704 -5006.16 34.0278 -112.742 44.6008 -4468.54 ENERGY: 273 2244.4076 3775.7877 6094.0124 22.9570 -80021.8343 -1050.1234 0.0000 0.0000 0.0000 -68934.7930 0.0000 -68934.7930 -68934.7930 0.0000 -4756.3609 -4803.7691 329585.6008 -4756.3609 -4803.7691 LINE MINIMIZER BRACKET: DX 0.000551321 0.00110264 DU -49.9743 83.1932 DUDX -145674 -35329 186806 PRESSURE: 274 -4858.57 -250.003 -110.591 -250.003 -4974 9.41018 -110.591 9.41018 -4385.12 GPRESSURE: 274 -4915.07 -278.972 -114.745 -253.9 -5028.78 8.55293 -92.0274 21.7075 -4414.91 ENERGY: 274 2134.1438 3746.6845 6103.6459 21.6396 -79889.0822 -1138.0743 0.0000 0.0000 0.0000 -69021.0427 0.0000 -69021.0427 -69021.0427 0.0000 -4739.2304 -4786.2536 329585.6008 -4739.2304 -4786.2536 LINE MINIMIZER BRACKET: DX 0.000175826 0.000926817 DU -3.05649 86.2497 DUDX -35329 -70.8194 186806 LINE MINIMIZER REDUCING GRADIENT FROM 280759 TO 280.759 PRESSURE: 275 -4933.86 -238.666 -100.326 -238.666 -5075.95 23.3965 -100.326 23.3965 -4446.12 GPRESSURE: 275 -4914.09 -273.221 -102.422 -249.794 -5059.51 20.552 -87.8142 37.9411 -4423.71 ENERGY: 275 2132.5569 3734.4656 6094.8279 20.7849 -80017.9481 -1098.4272 0.0000 0.0000 0.0000 -69133.7399 0.0000 -69133.7399 -69133.7399 0.0000 -4818.6427 -4799.1029 329585.6008 -4818.6427 -4799.1029 PRESSURE: 276 -5033.33 -226.18 -89.1547 -226.18 -5204.98 37.395 -89.1547 37.395 -4534.13 GPRESSURE: 276 -4912.09 -266.289 -89.1048 -244.534 -5094.24 32.504 -82.648 54.5099 -4434.56 ENERGY: 276 2170.4145 3738.1688 6086.7842 20.5442 -80148.0919 -1053.1688 0.0000 0.0000 0.0000 -69185.3489 0.0000 -69185.3489 -69185.3489 0.0000 -4924.1496 -4813.6306 329585.6008 -4924.1496 -4813.6306 PRESSURE: 277 -5305.47 -198.265 -63.5252 -198.265 -5544.03 65.9039 -63.5252 65.9039 -4789.39 GPRESSURE: 277 -4904.79 -249.368 -58.6714 -231.164 -5174.84 56.5603 -68.9073 89.4881 -4460.78 ENERGY: 277 2367.9007 3793.1538 6073.1712 21.7697 -80412.0974 -944.9609 0.0000 0.0000 0.0000 -69101.0631 0.0000 -69101.0631 -69101.0631 0.0000 -5212.9619 -4846.8034 329585.6008 -5212.9619 -4846.8034 LINE MINIMIZER BRACKET: DX 0.000508556 0.00101711 DU -51.609 84.2858 DUDX -161714 -40811.1 207810 PRESSURE: 278 -5071.58 -221.788 -85.1856 -221.788 -5253.52 42.0615 -85.1856 42.0615 -4568.81 GPRESSURE: 278 -4911.29 -263.722 -84.3976 -242.529 -5106.56 36.4747 -80.6516 60.116 -4438.31 ENERGY: 278 2191.7033 3742.8768 6084.3077 20.5931 -80191.2782 -1036.9732 0.0000 0.0000 0.0000 -69188.7705 0.0000 -69188.7705 -69188.7705 0.0000 -4964.6356 -4818.7226 329585.6008 -4964.6356 -4818.7226 LINE MINIMIZER BRACKET: DX 0.000167811 0.0008493 DU -3.42164 87.7074 DUDX -40811.1 -457.014 207810 PRESSURE: 279 -5091.88 -219.519 -83.2244 -219.519 -5279.15 44.4142 -83.2244 44.4142 -4587.49 GPRESSURE: 279 -4910.77 -262.374 -82.0553 -241.469 -5112.91 38.4697 -79.6859 62.9612 -4440.31 ENERGY: 279 2204.1594 3745.9177 6083.0887 20.6414 -80213.1624 -1028.5333 0.0000 0.0000 0.0000 -69187.8883 0.0000 -69187.8883 -69187.8883 0.0000 -4986.1746 -4821.3292 329585.6008 -4986.1746 -4821.3292 LINE MINIMIZER BRACKET: DX 0.000167811 8.493e-05 DU -3.42164 0.882186 DUDX -40811.1 -457.014 20060.3 PRESSURE: 280 -5073.59 -221.556 -84.9892 -221.556 -5256.09 42.3079 -84.9892 42.3079 -4570.66 GPRESSURE: 280 -4911.25 -263.583 -84.1626 -242.418 -5107.24 36.6842 -80.5557 60.4107 -4438.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2192.8979 3743.1610 6084.1847 20.5972 -80193.4820 -1036.1366 0.0000 0.0000 0.0000 -69188.7777 0.0000 -69188.7777 -69188.7777 0.0000 -4966.7768 -4819.0016 329585.6008 -4966.7768 -4819.0016 LINE MINIMIZER BRACKET: DX 8.493e-06 7.6437e-05 DU -0.0072247 0.889411 DUDX -457.014 1591.9 20060.3 PRESSURE: 281 -5072.93 -221.633 -85.0514 -221.633 -5255.23 42.2274 -85.0514 42.2274 -4570.05 GPRESSURE: 281 -4911.26 -263.63 -84.2373 -242.456 -5107 36.6147 -80.5852 60.3147 -4438.45 ENERGY: 281 2192.5074 3743.0679 6084.2248 20.5959 -80192.7580 -1036.4094 0.0000 0.0000 0.0000 -69188.7715 0.0000 -69188.7715 -69188.7715 0.0000 -4966.0715 -4818.9038 329585.6008 -4966.0715 -4818.9038 LINE MINIMIZER BRACKET: DX 2.76759e-06 7.6437e-05 DU -0.0062121 0.889411 DUDX 924.227 1591.9 20060.3 PRESSURE: 282 -5073.59 -221.556 -84.9892 -221.556 -5256.09 42.3079 -84.9892 42.3079 -4570.66 GPRESSURE: 282 -4911.25 -263.583 -84.1626 -242.418 -5107.24 36.6842 -80.5557 60.4107 -4438.52 ENERGY: 282 2192.8979 3743.1610 6084.1847 20.5972 -80193.4820 -1036.1366 0.0000 0.0000 0.0000 -69188.7777 0.0000 -69188.7777 -69188.7777 0.0000 -4966.7768 -4819.0016 329585.6008 -4966.7768 -4819.0016 LINE MINIMIZER REDUCING GRADIENT FROM 275263 TO 275.263 PRESSURE: 283 -5108.22 -227.052 -76.4069 -227.052 -5267.67 49.8778 -76.4069 49.8778 -4572.92 GPRESSURE: 283 -4895.69 -259.621 -74.7093 -246.325 -5071.32 41.0588 -81.1466 63.8194 -4400.7 ENERGY: 283 2190.5852 3736.5137 6075.5416 19.8509 -80318.7573 -996.2401 0.0000 0.0000 0.0000 -69292.5059 0.0000 -69292.5059 -69292.5059 0.0000 -4982.9354 -4789.2366 329585.6008 -4982.9354 -4789.2366 PRESSURE: 284 -5168.41 -231.045 -68.0798 -231.045 -5307.62 57.3273 -68.0798 57.3273 -4600.25 GPRESSURE: 284 -4880.29 -254.405 -64.9134 -248.746 -5040.34 44.8115 -81.4838 67.5016 -4365.81 ENERGY: 284 2232.3132 3747.1144 6068.0671 20.0914 -80445.5302 -950.4648 0.0000 0.0000 0.0000 -69328.4089 0.0000 -69328.4089 -69328.4089 0.0000 -5025.4231 -4762.1470 329585.6008 -5025.4231 -4762.1470 PRESSURE: 285 -5367.13 -234.671 -52.1365 -234.671 -5472.25 72.836 -52.1365 72.836 -4728.65 GPRESSURE: 285 -4851.27 -239.891 -44.5606 -249.202 -4992.05 51.3139 -81.0472 76.909 -4303.51 ENERGY: 285 2451.4198 3819.2012 6056.8071 22.9327 -80703.6920 -840.6633 0.0000 0.0000 0.0000 -69193.9945 0.0000 -69193.9945 -69193.9945 0.0000 -5189.3430 -4715.6129 329585.6008 -5189.3430 -4715.6129 LINE MINIMIZER BRACKET: DX 0.000499767 0.000999535 DU -35.903 134.414 DUDX -140076 -3668.29 274104 PRESSURE: 286 -5183.68 -231.675 -66.3829 -231.675 -5319.09 58.8361 -66.3829 58.8361 -4608.74 GPRESSURE: 286 -4877.39 -253.218 -62.8554 -249.064 -5034.79 45.523 -81.4524 68.3088 -4359.21 ENERGY: 286 2246.0161 3751.2870 6066.7196 20.2432 -80471.1412 -940.5948 0.0000 0.0000 0.0000 -69327.4701 0.0000 -69327.4701 -69327.4701 0.0000 -5037.1693 -4757.1317 329585.6008 -5037.1693 -4757.1317 LINE MINIMIZER BRACKET: DX 0.000499767 9.99535e-05 DU -35.903 0.938853 DUDX -140076 -3668.29 23789.1 PRESSURE: 287 -5170.52 -231.152 -67.857 -231.152 -5309.18 57.5302 -67.857 57.5302 -4601.41 GPRESSURE: 287 -4879.92 -254.257 -64.6418 -248.809 -5039.57 44.9036 -81.497 67.6044 -4364.91 ENERGY: 287 2234.1290 3747.6593 6067.8748 20.1107 -80449.1462 -949.0933 0.0000 0.0000 0.0000 -69328.4657 0.0000 -69328.4657 -69328.4657 0.0000 -5027.0361 -4761.4640 329585.6008 -5027.0361 -4761.4640 LINE MINIMIZER BRACKET: DX 1.40362e-05 8.59173e-05 DU -0.0567871 0.99564 DUDX -3668.29 183.729 23789.1 LINE MINIMIZER REDUCING GRADIENT FROM 263812 TO 263.812 PRESSURE: 288 -5080.95 -243.807 -88.2856 -243.807 -5215.73 74.6131 -88.2856 74.6131 -4516.04 GPRESSURE: 288 -4874.14 -248.548 -79.3636 -249.398 -5025.74 70.7138 -101.19 83.8499 -4349.1 ENERGY: 288 2194.9448 3738.1078 6060.3450 21.0935 -80534.2505 -906.6478 0.0000 0.0000 0.0000 -69426.4073 0.0000 -69426.4073 -69426.4073 0.0000 -4937.5723 -4749.6597 329585.6008 -4937.5723 -4749.6597 PRESSURE: 289 -5015.38 -255.346 -109.183 -255.346 -5149.16 92.867 -109.183 92.867 -4456.65 GPRESSURE: 289 -4869.46 -241.853 -94.5551 -248.964 -5017.15 97.7948 -121.199 101.814 -4337.73 ENERGY: 289 2200.9249 3743.9507 6053.9308 22.9291 -80620.5612 -859.0072 0.0000 0.0000 0.0000 -69457.8329 0.0000 -69457.8329 -69457.8329 0.0000 -4873.7324 -4741.4467 329585.6008 -4873.7324 -4741.4467 PRESSURE: 290 -4956.35 -275.001 -151.71 -275.001 -5096.3 132.267 -151.71 132.267 -4416.26 GPRESSURE: 290 -4863.79 -225.219 -126.311 -244.967 -5015.03 155.795 -161.438 142.64 -4328.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2350.1642 3802.7257 6044.3418 29.3470 -80796.9022 -747.8411 0.0000 0.0000 0.0000 -69318.1647 0.0000 -69318.1647 -69318.1647 0.0000 -4822.9685 -4735.6668 329585.6008 -4822.9685 -4735.6668 LINE MINIMIZER BRACKET: DX 0.000496154 0.000992308 DU -31.4255 139.668 DUDX -130507 4087.35 278708 PRESSURE: 291 -5020.79 -254.245 -107.05 -254.245 -5154.59 90.9895 -107.05 90.9895 -4461.38 GPRESSURE: 291 -4869.81 -242.568 -92.9897 -249.054 -5017.75 95.0272 -119.161 99.9359 -4338.63 ENERGY: 291 2198.2832 3742.6676 6054.5220 22.7062 -80611.8385 -864.0059 0.0000 0.0000 0.0000 -69457.6654 0.0000 -69457.6654 -69457.6654 0.0000 -4878.9191 -4742.0626 329585.6008 -4878.9191 -4742.0626 LINE MINIMIZER BRACKET: DX 4.96154e-05 0.000992308 DU -0.16743 139.668 DUDX -9440.67 4087.35 278708 PRESSURE: 292 -5016.85 -255.037 -108.603 -255.037 -5150.62 92.3456 -108.603 92.3456 -4457.93 GPRESSURE: 292 -4869.56 -242.041 -94.1281 -248.981 -5017.31 97.0293 -120.643 101.292 -4337.98 ENERGY: 292 2200.1561 3743.5838 6054.0916 22.8672 -80618.1757 -860.3814 0.0000 0.0000 0.0000 -69457.8585 0.0000 -69457.8585 -69457.8585 0.0000 -4875.1330 -4741.6167 329585.6008 -4875.1330 -4741.6167 LINE MINIMIZER BRACKET: DX 3.60267e-05 1.35887e-05 DU -0.193092 0.0256622 DUDX -9440.67 381.467 4087.35 PRESSURE: 293 -5017.23 -254.965 -108.444 -254.965 -5151.01 92.2045 -108.444 92.2045 -4458.25 GPRESSURE: 293 -4869.58 -242.103 -94.0122 -248.995 -5017.35 96.8232 -120.492 101.151 -4338.03 ENERGY: 293 2199.9580 3743.4885 6054.1344 22.8509 -80617.5370 -860.7451 0.0000 0.0000 0.0000 -69457.8505 0.0000 -69457.8505 -69457.8505 0.0000 -4875.5001 -4741.6549 329585.6008 -4875.5001 -4741.6549 LINE MINIMIZER BRACKET: DX 3.60267e-06 1.35887e-05 DU -0.00804101 0.0256622 DUDX -600.943 381.467 4087.35 PRESSURE: 294 -5016.88 -255.028 -108.585 -255.028 -5150.66 92.33 -108.585 92.33 -4457.96 GPRESSURE: 294 -4869.57 -242.046 -94.1146 -248.98 -5017.31 97.007 -120.626 101.276 -4337.98 ENERGY: 294 2200.1362 3743.5742 6054.0959 22.8655 -80618.1109 -860.4178 0.0000 0.0000 0.0000 -69457.8569 0.0000 -69457.8569 -69457.8569 0.0000 -4875.1685 -4741.6194 329585.6008 -4875.1685 -4741.6194 LINE MINIMIZER BRACKET: DX 3.60267e-07 1.35887e-05 DU -0.00162773 0.0256622 DUDX 283.28 381.467 4087.35 PRESSURE: 295 -5016.85 -255.037 -108.603 -255.037 -5150.62 92.3456 -108.603 92.3456 -4457.93 GPRESSURE: 295 -4869.56 -242.041 -94.1281 -248.981 -5017.31 97.0293 -120.643 101.292 -4337.98 ENERGY: 295 2200.1561 3743.5838 6054.0916 22.8672 -80618.1757 -860.3814 0.0000 0.0000 0.0000 -69457.8585 0.0000 -69457.8585 -69457.8585 0.0000 -4875.1330 -4741.6167 329585.6008 -4875.1330 -4741.6167 LINE MINIMIZER REDUCING GRADIENT FROM 241933 TO 241.933 PRESSURE: 296 -4899.55 -250.899 -92.9786 -250.899 -5028.91 88.4635 -92.9786 88.4635 -4351.24 GPRESSURE: 296 -4852.79 -232.898 -81.0494 -243.15 -4992.57 104.76 -106.42 103.543 -4321.6 ENERGY: 296 2165.6928 3734.8757 6046.4541 21.7382 -80706.2182 -818.7936 0.0000 0.0000 0.0000 -69556.2509 0.0000 -69556.2509 -69556.2509 0.0000 -4759.9010 -4722.3179 329585.6008 -4759.9010 -4722.3179 PRESSURE: 297 -4803.76 -245.8 -76.5943 -245.8 -4929.29 86.1609 -76.5943 86.1609 -4267.22 GPRESSURE: 297 -4836.79 -223.568 -67.5086 -237.345 -4969.85 113.525 -91.6375 106.584 -4308.5 ENERGY: 297 2158.7701 3739.8079 6039.5520 21.0883 -80795.4953 -772.9725 0.0000 0.0000 0.0000 -69609.2495 0.0000 -69609.2495 -69609.2495 0.0000 -4666.7593 -4705.0479 329585.6008 -4666.7593 -4705.0479 PRESSURE: 298 -4676.18 -233.028 -41.6437 -233.028 -4795.5 85.3132 -41.6437 85.3132 -4166.47 GPRESSURE: 298 -4807.01 -204.848 -39.1632 -226.545 -4929.5 133.76 -60.5351 114.633 -4291.08 ENERGY: 298 2227.3170 3791.3266 6028.1632 21.2225 -80977.1979 -668.5172 0.0000 0.0000 0.0000 -69577.6859 0.0000 -69577.6859 -69577.6859 0.0000 -4546.0481 -4675.8635 329585.6008 -4546.0481 -4675.8635 LINE MINIMIZER BRACKET: DX 0.000500855 0.00100171 DU -52.9986 31.5636 DUDX -151114 -60245.5 123690 PRESSURE: 299 -4752.52 -241.977 -65.5141 -241.977 -4875.87 85.4362 -65.5141 85.4362 -4224.26 GPRESSURE: 299 -4826.71 -217.408 -58.4601 -233.66 -4956 119.839 -81.7306 108.993 -4301.52 ENERGY: 299 2169.1558 3750.5530 6035.4343 20.9213 -80854.7238 -740.5802 0.0000 0.0000 0.0000 -69619.2396 0.0000 -69619.2396 -69619.2396 0.0000 -4617.5458 -4694.7389 329585.6008 -4617.5458 -4694.7389 LINE MINIMIZER BRACKET: DX 0.000328856 0.000672855 DU -9.99009 41.5537 DUDX -60245.5 -291.203 123690 PRESSURE: 300 -4743.14 -241.157 -63.1836 -241.157 -4866.05 85.3219 -63.1836 85.3219 -4216.68 GPRESSURE: 300 -4824.66 -216.156 -56.5634 -232.928 -4953.21 121.149 -79.654 109.49 -4300.27 TIMING: 300 CPU: 3.59453, 0.0104296/step Wall: 3.59453, 0.0104296/step, 0.0107193 hours remaining, 3561.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2172.7390 3753.4908 6034.6347 20.9125 -80866.8862 -733.7257 0.0000 0.0000 0.0000 -69618.8350 0.0000 -69618.8350 -69618.8350 0.0000 -4608.6240 -4692.7105 329585.6008 -4608.6240 -4692.7105 LINE MINIMIZER BRACKET: DX 0.000328856 6.72855e-05 DU -9.99009 0.404623 DUDX -60245.5 -291.203 12019.7 PRESSURE: 301 -4751.58 -241.91 -65.2798 -241.91 -4874.87 85.4327 -65.2798 85.4327 -4223.5 GPRESSURE: 301 -4826.52 -217.297 -58.2695 -233.6 -4955.72 119.978 -81.521 109.05 -4301.4 ENERGY: 301 2169.4918 3750.8354 6035.3537 20.9201 -80855.9502 -739.8983 0.0000 0.0000 0.0000 -69619.2475 0.0000 -69619.2475 -69619.2475 0.0000 -4616.6488 -4694.5471 329585.6008 -4616.6488 -4694.5471 LINE MINIMIZER BRACKET: DX 6.72855e-06 6.05569e-05 DU -0.00788323 0.412507 DUDX -291.203 939.103 12019.7 PRESSURE: 302 -4751.79 -241.923 -65.329 -241.923 -4875.09 85.4304 -65.329 85.4304 -4223.66 GPRESSURE: 302 -4826.56 -217.32 -58.3091 -233.611 -4955.78 119.944 -81.5648 109.035 -4301.43 ENERGY: 302 2169.4166 3750.7724 6035.3716 20.9203 -80855.6778 -740.0500 0.0000 0.0000 0.0000 -69619.2469 0.0000 -69619.2469 -69619.2469 0.0000 -4616.8487 -4694.5901 329585.6008 -4616.8487 -4694.5901 LINE MINIMIZER BRACKET: DX 1.49684e-06 6.05569e-05 DU -0.000608958 0.412507 DUDX 665.388 939.103 12019.7 PRESSURE: 303 -4751.58 -241.91 -65.2798 -241.91 -4874.87 85.4327 -65.2798 85.4327 -4223.5 GPRESSURE: 303 -4826.52 -217.297 -58.2695 -233.6 -4955.72 119.978 -81.521 109.05 -4301.4 ENERGY: 303 2169.4918 3750.8354 6035.3537 20.9201 -80855.9502 -739.8983 0.0000 0.0000 0.0000 -69619.2475 0.0000 -69619.2475 -69619.2475 0.0000 -4616.6488 -4694.5471 329585.6008 -4616.6488 -4694.5471 LINE MINIMIZER REDUCING GRADIENT FROM 259614 TO 259.614 PRESSURE: 304 -4791.91 -231.275 -77.8524 -231.275 -4902.35 96.332 -77.8524 96.332 -4260.29 GPRESSURE: 304 -4813.9 -216.082 -73.896 -230.213 -4932.74 124.867 -97.6747 113.79 -4282.28 ENERGY: 304 2173.1070 3751.7498 6028.3218 19.9061 -80997.8791 -694.8611 0.0000 0.0000 0.0000 -69719.6556 0.0000 -69719.6556 -69719.6556 0.0000 -4651.5160 -4676.3083 329585.6008 -4651.5160 -4676.3083 PRESSURE: 305 -4855.25 -220.033 -91.5064 -220.033 -4951.38 108.013 -91.5064 108.013 -4320.41 GPRESSURE: 305 -4803.09 -214.693 -89.4324 -226.836 -4911.38 130.375 -113.693 118.983 -4267 ENERGY: 305 2202.0606 3764.5247 6022.1403 19.6979 -81141.4533 -645.4404 0.0000 0.0000 0.0000 -69778.4700 0.0000 -69778.4700 -69778.4700 0.0000 -4709.0108 -4660.4892 329585.6008 -4709.0108 -4660.4892 PRESSURE: 306 -5048.66 -196.04 -123.002 -196.04 -5112.28 133.369 -123.002 133.369 -4507.71 GPRESSURE: 306 -4784.91 -211.781 -121.382 -220.356 -4871.02 143.696 -146.142 131.102 -4244.73 ENERGY: 306 2336.0562 3826.5266 6012.5146 22.0835 -81431.9100 -532.8611 0.0000 0.0000 0.0000 -69767.5902 0.0000 -69767.5902 -69767.5902 0.0000 -4889.5513 -4633.5533 329585.6008 -4889.5513 -4633.5533 LINE MINIMIZER BRACKET: DX 0.000467951 0.000935902 DU -58.8145 10.8798 DUDX -170266 -80204.5 104383 PRESSURE: 307 -4928.79 -209.771 -104.47 -209.771 -5011.3 118.818 -104.47 118.818 -4391.26 GPRESSURE: 307 -4794.58 -213.425 -103.128 -223.942 -4893.42 135.814 -127.71 123.981 -4256 ENERGY: 307 2248.0581 3785.5572 6017.4746 20.2476 -81267.7249 -598.5960 0.0000 0.0000 0.0000 -69794.9834 0.0000 -69794.9834 -69794.9834 0.0000 -4777.1177 -4647.9992 329585.6008 -4777.1177 -4647.9992 LINE MINIMIZER BRACKET: DX 0.000408712 0.00052719 DU -16.5134 27.3932 DUDX -80204.5 -479.335 104383 PRESSURE: 308 -4939.51 -208.467 -106.254 -208.467 -5020.2 120.162 -106.254 120.162 -4401.63 GPRESSURE: 308 -4793.54 -213.308 -104.946 -223.62 -4891.14 136.475 -129.561 124.577 -4254.73 ENERGY: 308 2255.4006 3788.9487 6016.9245 20.3719 -81284.0739 -592.2968 0.0000 0.0000 0.0000 -69794.7251 0.0000 -69794.7251 -69794.7251 0.0000 -4787.1149 -4646.4716 329585.6008 -4787.1149 -4646.4716 LINE MINIMIZER BRACKET: DX 0.000408712 5.2719e-05 DU -16.5134 0.25836 DUDX -80204.5 -479.335 9895.69 PRESSURE: 309 -4929.84 -209.638 -104.635 -209.638 -5012.18 118.956 -104.635 118.956 -4392.28 GPRESSURE: 309 -4794.47 -213.411 -103.297 -223.907 -4893.19 135.883 -127.884 124.045 -4255.87 ENERGY: 309 2248.7778 3785.8893 6017.4191 20.2595 -81269.3546 -597.9687 0.0000 0.0000 0.0000 -69794.9777 0.0000 -69794.9777 -69794.9777 0.0000 -4778.0997 -4647.8404 329585.6008 -4778.0997 -4647.8404 LINE MINIMIZER BRACKET: DX 0.000408712 5.2719e-06 DU -16.5134 0.00574188 DUDX -80204.5 -479.335 557.023 PRESSURE: 310 -4928.95 -209.75 -104.499 -209.75 -5011.44 118.838 -104.499 118.838 -4391.42 GPRESSURE: 310 -4794.56 -213.421 -103.157 -223.936 -4893.38 135.823 -127.741 123.989 -4255.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2248.1679 3785.6078 6017.4662 20.2494 -81267.9744 -598.5002 0.0000 0.0000 0.0000 -69794.9834 0.0000 -69794.9834 -69794.9834 0.0000 -4777.2681 -4647.9754 329585.6008 -4777.2681 -4647.9754 LINE MINIMIZER BRACKET: DX 0.000408712 8.05559e-07 DU -16.5134 6.99071e-05 DUDX -80204.5 -479.335 -321.038 PRESSURE: 311 -4928.79 -209.771 -104.47 -209.771 -5011.3 118.818 -104.47 118.818 -4391.26 GPRESSURE: 311 -4794.58 -213.425 -103.128 -223.942 -4893.42 135.814 -127.71 123.981 -4256 ENERGY: 311 2248.0581 3785.5572 6017.4746 20.2476 -81267.7250 -598.5960 0.0000 0.0000 0.0000 -69794.9834 0.0000 -69794.9834 -69794.9834 0.0000 -4777.1177 -4647.9992 329585.6008 -4777.1177 -4647.9992 LINE MINIMIZER REDUCING GRADIENT FROM 304492 TO 304.492 PRESSURE: 312 -4939.64 -215.572 -98.2567 -215.572 -5026.62 119.178 -98.2567 119.178 -4413.57 GPRESSURE: 312 -4765.13 -215.057 -91.9545 -221.951 -4872.39 131.741 -109.541 114.353 -4246.97 ENERGY: 312 2239.8424 3778.5215 6011.0458 20.2398 -81406.5757 -541.6757 0.0000 0.0000 0.0000 -69898.6019 0.0000 -69898.6019 -69898.6019 0.0000 -4793.2757 -4628.1648 329585.6008 -4793.2757 -4628.1648 PRESSURE: 313 -4975.44 -221.875 -93.3513 -221.875 -5065.6 117.872 -93.3513 117.872 -4463.97 GPRESSURE: 313 -4737.22 -216.982 -81.4475 -220.66 -4851.18 127.718 -91.7605 103.805 -4241.75 ENERGY: 313 2263.6394 3785.3655 6005.7074 21.1628 -81546.8532 -479.2346 0.0000 0.0000 0.0000 -69950.2127 0.0000 -69950.2127 -69950.2127 0.0000 -4835.0032 -4610.0500 329585.6008 -4835.0032 -4610.0500 PRESSURE: 314 -5120.11 -236.892 -88.5521 -236.892 -5213.35 110.839 -88.5521 110.839 -4646.81 GPRESSURE: 314 -4684.52 -223.357 -63.8747 -220.965 -4806.4 122.086 -57.8929 80.8104 -4238.18 ENERGY: 314 2408.1867 3842.0635 5997.9213 25.8095 -81831.2100 -336.1902 0.0000 0.0000 0.0000 -69893.4192 0.0000 -69893.4192 -69893.4192 0.0000 -4993.4221 -4576.3680 329585.6008 -4993.4221 -4576.3680 LINE MINIMIZER BRACKET: DX 0.000425511 0.000851023 DU -51.6107 56.7935 DUDX -182837 -59375.5 195070 PRESSURE: 315 -5000.76 -225.147 -91.6483 -225.147 -5092.2 116.788 -91.6483 116.788 -4497.33 GPRESSURE: 315 -4724.46 -218.185 -76.9187 -220.427 -4841.16 126.057 -83.6549 98.6421 -4240.39 ENERGY: 315 2285.9745 3793.4972 6003.5551 21.9194 -81613.3863 -447.8350 0.0000 0.0000 0.0000 -69956.2751 0.0000 -69956.2751 -69956.2751 0.0000 -4863.4307 -4602.0009 329585.6008 -4863.4307 -4602.0009 LINE MINIMIZER BRACKET: DX 0.000200339 0.000650684 DU -6.06245 62.8559 DUDX -59375.5 -538.249 195070 PRESSURE: 316 -5010.12 -226.23 -91.1706 -226.23 -5101.87 116.322 -91.1706 116.322 -4509.44 GPRESSURE: 316 -4720.33 -218.599 -75.4959 -220.379 -4837.79 125.512 -81.0458 96.8944 -4240.03 ENERGY: 316 2294.7690 3796.8231 6002.9015 22.2095 -81635.0183 -437.3494 0.0000 0.0000 0.0000 -69955.6647 0.0000 -69955.6647 -69955.6647 0.0000 -4873.8119 -4599.3847 329585.6008 -4873.8119 -4599.3847 LINE MINIMIZER BRACKET: DX 0.000200339 6.50684e-05 DU -6.06245 0.61044 DUDX -59375.5 -538.249 18689.6 PRESSURE: 317 -5001.68 -225.255 -91.6006 -225.255 -5093.16 116.757 -91.6006 116.757 -4498.54 GPRESSURE: 317 -4724.05 -218.226 -76.778 -220.421 -4840.84 126.015 -83.3947 98.4824 -4240.37 ENERGY: 317 2286.8199 3793.8147 6003.4888 21.9474 -81615.5621 -446.7928 0.0000 0.0000 0.0000 -69956.2843 0.0000 -69956.2843 -69956.2843 0.0000 -4864.4590 -4601.7546 329585.6008 -4864.4590 -4601.7546 LINE MINIMIZER BRACKET: DX 6.50684e-06 5.85615e-05 DU -0.00914965 0.61959 DUDX -538.249 1381.71 18689.6 PRESSURE: 318 -5001.45 -225.23 -91.6075 -225.23 -5092.92 116.771 -91.6075 116.771 -4498.23 GPRESSURE: 318 -4724.15 -218.218 -76.8084 -220.425 -4840.91 126.032 -83.4546 98.5285 -4240.37 ENERGY: 318 2286.6097 3793.7357 6003.5052 21.9404 -81615.0198 -447.0512 0.0000 0.0000 0.0000 -69956.2800 0.0000 -69956.2800 -69956.2800 0.0000 -4864.1999 -4601.8119 329585.6008 -4864.1999 -4601.8119 LINE MINIMIZER BRACKET: DX 1.61244e-06 5.85615e-05 DU -0.00423362 0.61959 DUDX 905.775 1381.71 18689.6 PRESSURE: 319 -5001.68 -225.255 -91.6006 -225.255 -5093.16 116.757 -91.6006 116.757 -4498.54 GPRESSURE: 319 -4724.05 -218.226 -76.778 -220.421 -4840.84 126.015 -83.3947 98.4824 -4240.37 ENERGY: 319 2286.8199 3793.8147 6003.4888 21.9474 -81615.5621 -446.7928 0.0000 0.0000 0.0000 -69956.2843 0.0000 -69956.2843 -69956.2843 0.0000 -4864.4590 -4601.7546 329585.6008 -4864.4590 -4601.7546 LINE MINIMIZER REDUCING GRADIENT FROM 271752 TO 271.752 PRESSURE: 320 -4868.88 -235.326 -80.9892 -235.326 -4970.61 126.548 -80.9892 126.548 -4353.49 GPRESSURE: 320 -4691.55 -224.529 -64.7595 -224.103 -4811.28 134.986 -69.9434 102.164 -4199.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2247.5498 3765.7793 5996.9741 20.6506 -81695.1315 -390.4299 0.0000 0.0000 0.0000 -70054.6076 0.0000 -70054.6076 -70054.6076 0.0000 -4730.9928 -4567.4219 329585.6008 -4730.9928 -4567.4219 PRESSURE: 321 -4759.19 -244.779 -71.4666 -244.779 -4871.93 135.853 -71.4666 135.853 -4230.87 GPRESSURE: 321 -4660.23 -231.71 -53.4364 -227.823 -4782.55 144.515 -56.7236 105.381 -4159 ENERGY: 321 2234.4352 3750.5147 5991.2457 19.9841 -81775.3991 -329.8062 0.0000 0.0000 0.0000 -70109.0257 0.0000 -70109.0257 -70109.0257 0.0000 -4620.6625 -4533.9269 329585.6008 -4620.6625 -4533.9269 PRESSURE: 322 -4608.24 -261.355 -56.0081 -261.355 -4745.5 153.588 -56.0081 153.588 -4052.27 GPRESSURE: 322 -4599.95 -248.316 -33.3444 -234.226 -4725.5 166.445 -30.3288 112.615 -4076.35 ENERGY: 322 2287.6917 3758.3401 5982.1614 20.5093 -81938.5329 -194.0615 0.0000 0.0000 0.0000 -70083.8919 0.0000 -70083.8919 -70083.8919 0.0000 -4468.6711 -4467.2693 329585.6008 -4468.6711 -4467.2693 LINE MINIMIZER BRACKET: DX 0.000441684 0.000883368 DU -54.4181 25.1338 DUDX -173249 -73462.9 131632 PRESSURE: 323 -4694.2 -251.17 -65.3256 -251.17 -4815.53 142.408 -65.3256 142.408 -4156.55 GPRESSURE: 323 -4638.11 -237.429 -45.7765 -230.388 -4762.12 151.977 -47.2543 107.759 -4129.96 ENERGY: 323 2241.3252 3747.4452 5987.6071 19.8890 -81833.7927 -283.2412 0.0000 0.0000 0.0000 -70120.7674 0.0000 -70120.7674 -70120.7674 0.0000 -4555.4269 -4510.0629 329585.6008 -4555.4269 -4510.0629 LINE MINIMIZER BRACKET: DX 0.000318377 0.000564991 DU -11.7418 36.8755 DUDX -73462.9 -491.96 131632 PRESSURE: 324 -4683.97 -252.278 -64.2824 -252.278 -4806.79 143.526 -64.2824 143.526 -4144.58 GPRESSURE: 324 -4634.29 -238.502 -44.4439 -230.836 -4758.47 153.323 -45.5551 108.17 -4124.79 ENERGY: 324 2243.9885 3747.5947 5987.0044 19.9056 -81844.2214 -274.7112 0.0000 0.0000 0.0000 -70120.4393 0.0000 -70120.4393 -70120.4393 0.0000 -4545.1118 -4505.8493 329585.6008 -4545.1118 -4505.8493 LINE MINIMIZER BRACKET: DX 0.000318377 5.64991e-05 DU -11.7418 0.328122 DUDX -73462.9 -491.96 12562.3 PRESSURE: 325 -4693.14 -251.288 -65.2251 -251.288 -4814.65 142.51 -65.2251 142.51 -4155.34 GPRESSURE: 325 -4637.7 -237.542 -45.6477 -230.44 -4761.76 152.1 -47.0888 107.79 -4129.45 ENERGY: 325 2241.5719 3747.4508 5987.5463 19.8902 -81834.8328 -282.3919 0.0000 0.0000 0.0000 -70120.7656 0.0000 -70120.7656 -70120.7656 0.0000 -4554.3761 -4509.6388 329585.6008 -4554.3761 -4509.6388 LINE MINIMIZER BRACKET: DX 0.000318377 5.64991e-06 DU -11.7418 0.0018534 DUDX -73462.9 -491.96 811.961 PRESSURE: 326 -4693.87 -251.208 -65.2918 -251.208 -4815.26 142.436 -65.2918 142.436 -4156.18 GPRESSURE: 326 -4637.98 -237.466 -45.7338 -230.406 -4762.01 152.012 -47.2013 107.765 -4129.8 ENERGY: 326 2241.3988 3747.4467 5987.5889 19.8893 -81834.0988 -282.9865 0.0000 0.0000 0.0000 -70120.7618 0.0000 -70120.7618 -70120.7618 0.0000 -4555.1044 -4509.9286 329585.6008 -4555.1044 -4509.9286 LINE MINIMIZER BRACKET: DX 0.000318377 1.69483e-06 DU -11.7418 0.0056654 DUDX -73462.9 -491.96 -100.776 PRESSURE: 327 -4694.2 -251.17 -65.3256 -251.17 -4815.53 142.408 -65.3256 142.408 -4156.55 GPRESSURE: 327 -4638.11 -237.429 -45.7765 -230.388 -4762.12 151.977 -47.2543 107.759 -4129.96 ENERGY: 327 2241.3252 3747.4452 5987.6071 19.8890 -81833.7927 -283.2412 0.0000 0.0000 0.0000 -70120.7674 0.0000 -70120.7674 -70120.7674 0.0000 -4555.4269 -4510.0629 329585.6008 -4555.4269 -4510.0629 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 280001 TO 280.001 PRESSURE: 328 -4732.81 -130.071 -88.9811 -130.071 -4805.45 79.4171 -88.9811 79.4171 -4511.01 GPRESSURE: 328 -4687.59 -137.641 -107.918 -128.958 -4801.66 111.455 -112.944 82.7497 -4372.69 ENERGY: 328 2679.1284 3757.2019 5987.5705 24.4499 -81877.7515 -326.4642 0.0000 0.0000 0.0000 -69755.8650 0.0000 -69755.8650 -69755.8650 0.0000 -4683.0917 -4620.6470 329585.6008 -4683.0917 -4620.6470 LINE MINIMIZER BRACKET: DX 0 0.002048 DU 0 364.902 DUDX -280001 -280001 635507 PRESSURE: 329 -4682.34 -222.329 -68.2873 -222.329 -4789.97 123.635 -68.2873 123.635 -4229.89 GPRESSURE: 329 -4640.13 -214.437 -60.3036 -205.908 -4761.11 137.852 -63.4459 99.4649 -4183.78 ENERGY: 329 2218.0484 3716.9807 5986.4796 18.5680 -81847.0989 -301.2353 0.0000 0.0000 0.0000 -70208.2575 0.0000 -70208.2575 -70208.2575 0.0000 -4567.4018 -4528.3410 329585.6008 -4567.4018 -4528.3410 LINE MINIMIZER BRACKET: DX 0.000625788 0.00142221 DU -87.4901 452.392 DUDX -280001 340.462 635507 PRESSURE: 330 -4682.58 -225.538 -67.8343 -225.538 -4791.66 125.513 -67.8343 125.513 -4221.18 GPRESSURE: 330 -4639.41 -217.046 -58.6852 -208.617 -4760.73 139.159 -61.6919 100.246 -4177.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2214.1131 3718.7341 5986.5455 18.6169 -81845.7554 -299.6468 0.0000 0.0000 0.0000 -70207.3927 0.0000 -70207.3927 -70207.3927 0.0000 -4565.1392 -4525.9223 329585.6008 -4565.1392 -4525.9223 LINE MINIMIZER BRACKET: DX 6.25788e-05 0.00142221 DU -0.86482 452.392 DUDX -27669.9 340.462 635507 PRESSURE: 331 -4682.35 -222.651 -68.2383 -222.651 -4790.13 123.822 -68.2383 123.822 -4229.01 GPRESSURE: 331 -4640.05 -214.698 -60.1376 -206.179 -4761.06 137.982 -63.2672 99.5421 -4183.16 ENERGY: 331 2217.5924 3717.1430 5986.4857 18.5720 -81846.9631 -301.0784 0.0000 0.0000 0.0000 -70208.2484 0.0000 -70208.2484 -70208.2484 0.0000 -4567.1632 -4528.0914 329585.6008 -4567.1632 -4528.0914 LINE MINIMIZER BRACKET: DX 6.25788e-06 0.00142221 DU -0.00907207 452.392 DUDX -2460.31 340.462 635507 PRESSURE: 332 -4682.35 -222.362 -68.2825 -222.362 -4789.98 123.653 -68.2825 123.653 -4229.8 GPRESSURE: 332 -4640.13 -214.464 -60.2871 -205.935 -4761.1 137.865 -63.4282 99.4726 -4183.72 ENERGY: 332 2218.0022 3716.9968 5986.4802 18.5684 -81847.0856 -301.2196 0.0000 0.0000 0.0000 -70208.2577 0.0000 -70208.2577 -70208.2577 0.0000 -4567.3782 -4528.3163 329585.6008 -4567.3782 -4528.3163 LINE MINIMIZER BRACKET: DX 5.63209e-06 6.25788e-07 DU -0.00924519 0.000173119 DUDX -2460.31 60.3855 340.462 LINE MINIMIZER REDUCING GRADIENT FROM 165296 TO 165.296 PRESSURE: 333 -4673.3 -225.945 -68.3648 -225.945 -4769.05 118.566 -68.3648 118.566 -4217.35 GPRESSURE: 333 -4640.81 -219.174 -65.6755 -209.023 -4751.37 133.841 -71.927 98.3157 -4178.1 ENERGY: 333 2211.0154 3699.1264 5985.5596 17.8646 -81855.5396 -309.8999 0.0000 0.0000 0.0000 -70251.8736 0.0000 -70251.8736 -70251.8736 0.0000 -4553.2327 -4523.4266 329585.6008 -4553.2327 -4523.4266 PRESSURE: 334 -4666.2 -229.191 -68.7048 -229.191 -4749.89 113.952 -68.7048 113.952 -4207.36 GPRESSURE: 334 -4641.93 -223.538 -71.3516 -211.992 -4741.8 130.63 -80.533 97.7721 -4172.94 ENERGY: 334 2212.7904 3685.5006 5984.8639 17.5234 -81863.9799 -317.6884 0.0000 0.0000 0.0000 -70280.9901 0.0000 -70280.9901 -70280.9901 0.0000 -4541.1543 -4518.8942 329585.6008 -4541.1543 -4518.8942 PRESSURE: 335 -4658 -234.52 -70.178 -234.52 -4717.45 105.611 -70.178 105.611 -4195.13 GPRESSURE: 335 -4645.64 -231.166 -83.5891 -217.378 -4723.85 125.927 -98.218 98.0223 -4164.65 ENERGY: 335 2242.5933 3670.9483 5984.1352 17.8656 -81880.9238 -330.8291 0.0000 0.0000 0.0000 -70296.2106 0.0000 -70296.2106 -70296.2106 0.0000 -4523.5261 -4511.3790 329585.6008 -4523.5261 -4511.3790 PRESSURE: 336 -4666.53 -240.69 -76.4752 -240.69 -4677.34 92.2212 -76.4752 92.2212 -4202.59 GPRESSURE: 336 -4659.57 -242.575 -111.862 -225.79 -4694.85 122.553 -136.298 103.776 -4158.44 ENERGY: 336 2406.9867 3692.3224 5984.9667 22.3741 -81915.1935 -348.4822 0.0000 0.0000 0.0000 -70157.0259 0.0000 -70157.0259 -70157.0259 0.0000 -4515.4861 -4504.2877 329585.6008 -4515.4861 -4504.2877 LINE MINIMIZER BRACKET: DX 0.000615134 0.00123027 DU -15.2204 139.185 DUDX -71276.1 21509.4 204288 PRESSURE: 337 -4659.19 -233.416 -69.7262 -233.416 -4724.28 107.465 -69.7262 107.465 -4197.07 GPRESSURE: 337 -4644.6 -229.515 -80.6235 -216.194 -4727.86 126.845 -94.0269 97.8236 -4166.33 ENERGY: 337 2232.5426 3672.8242 5984.2298 17.6680 -81876.9852 -328.0485 0.0000 0.0000 0.0000 -70297.7691 0.0000 -70297.7691 -70297.7691 0.0000 -4526.8460 -4512.9310 329585.6008 -4526.8460 -4512.9310 LINE MINIMIZER BRACKET: DX 0.000472102 0.000143031 DU -16.779 1.55856 DUDX -71276.1 38.5462 21509.4 LINE MINIMIZER REDUCING GRADIENT FROM 165903 TO 165.903 PRESSURE: 338 -4646.2 -231.978 -60.1198 -231.978 -4736.14 108.418 -60.1198 108.418 -4189.17 GPRESSURE: 338 -4648.64 -222.783 -68.6477 -209.15 -4755.44 127.284 -82.7616 100.66 -4180.89 ENERGY: 338 2216.4994 3649.1553 5983.0891 17.6227 -81890.1860 -338.7553 0.0000 0.0000 0.0000 -70362.5747 0.0000 -70362.5747 -70362.5747 0.0000 -4523.8385 -4528.3223 329585.6008 -4523.8385 -4528.3223 PRESSURE: 339 -4639.31 -230.036 -50.6945 -230.036 -4754.09 109.428 -50.6945 109.428 -4186.2 GPRESSURE: 339 -4653.14 -215.829 -57.0772 -201.942 -4784.03 127.792 -71.8674 103.721 -4195.74 ENERGY: 339 2216.2153 3635.6226 5982.4385 17.8384 -81903.5191 -347.2318 0.0000 0.0000 0.0000 -70398.6361 0.0000 -70398.6361 -70398.6361 0.0000 -4526.5318 -4544.3021 329585.6008 -4526.5318 -4544.3021 PRESSURE: 340 -4644.12 -224.341 -32.4243 -224.341 -4808.22 111.573 -32.4243 111.573 -4194.83 GPRESSURE: 340 -4663.59 -201.229 -35.3739 -186.768 -4844.54 128.89 -51.6553 110.692 -4226.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2263.0523 3639.1024 5982.6469 19.0018 -81930.4705 -357.6571 0.0000 0.0000 0.0000 -70384.3243 0.0000 -70384.3243 -70384.3243 0.0000 -4549.0583 -4578.0811 329585.6008 -4549.0583 -4578.0811 LINE MINIMIZER BRACKET: DX 0.000477297 0.000954593 DU -36.0614 14.3117 DUDX -105635 -45395.8 75401.6 PRESSURE: 341 -4638.16 -228.157 -43.7341 -228.157 -4771.54 110.201 -43.7341 110.201 -4187.08 GPRESSURE: 341 -4656.81 -210.405 -48.6828 -196.329 -4806.21 128.181 -63.9928 106.172 -4206.96 ENERGY: 341 2226.3914 3632.1479 5982.2785 18.1645 -81913.5600 -352.1675 0.0000 0.0000 0.0000 -70406.7452 0.0000 -70406.7452 -70406.7452 0.0000 -4532.2603 -4556.6595 329585.6008 -4532.2603 -4556.6595 LINE MINIMIZER BRACKET: DX 0.000358799 0.000595794 DU -8.10917 22.4209 DUDX -45395.8 -59.8723 75401.6 LINE MINIMIZER REDUCING GRADIENT FROM 169791 TO 169.791 PRESSURE: 342 -4653.49 -236.152 -66.4035 -236.152 -4767.38 102.878 -66.4035 102.878 -4219.06 GPRESSURE: 342 -4672.88 -225.061 -70.0032 -210.523 -4798.32 115.551 -85.7462 99.9182 -4233.38 ENERGY: 342 2211.7174 3618.4134 5981.4369 17.4925 -81931.6764 -360.6536 0.0000 0.0000 0.0000 -70463.2698 0.0000 -70463.2698 -70463.2698 0.0000 -4546.6439 -4568.1922 329585.6008 -4546.6439 -4568.1922 PRESSURE: 343 -4675.35 -243.134 -89.7842 -243.134 -4770.52 95.7278 -89.7842 95.7278 -4257.75 GPRESSURE: 343 -4689.69 -239.17 -92.6626 -224.003 -4792.24 103.7 -108.86 94.7191 -4261.16 ENERGY: 343 2218.3101 3613.6163 5980.9930 17.0584 -81949.9250 -367.1894 0.0000 0.0000 0.0000 -70487.1366 0.0000 -70487.1366 -70487.1366 0.0000 -4567.8744 -4581.0330 329585.6008 -4567.8744 -4581.0330 PRESSURE: 344 -4738.59 -253.692 -138.681 -253.692 -4798.96 82.6577 -138.681 82.6577 -4354.64 GPRESSURE: 344 -4724.98 -265.801 -142.218 -248.605 -4785.71 83.0418 -159.758 88.6819 -4320.01 ENERGY: 344 2295.9366 3630.7998 5981.2381 16.8919 -81986.7530 -374.2440 0.0000 0.0000 0.0000 -70436.1305 0.0000 -70436.1305 -70436.1305 0.0000 -4630.7302 -4610.2332 329585.6008 -4630.7302 -4610.2332 LINE MINIMIZER BRACKET: DX 0.000428867 0.000857733 DU -23.8668 51.0061 DUDX -93756.4 -17372 136808 PRESSURE: 345 -4681.22 -244.58 -95.1301 -244.58 -4772.26 94.2013 -95.1301 94.2013 -4267.42 GPRESSURE: 345 -4693.61 -242.3 -97.936 -226.962 -4791.13 101.191 -114.248 93.7689 -4267.62 ENERGY: 345 2222.7643 3613.7696 5980.9463 16.9927 -81954.0771 -368.3937 0.0000 0.0000 0.0000 -70487.9981 0.0000 -70487.9981 -70487.9981 0.0000 -4573.6321 -4584.1197 329585.6008 -4573.6321 -4584.1197 LINE MINIMIZER BRACKET: DX 9.69607e-05 0.000760772 DU -0.861447 51.8675 DUDX -17372 -45.3041 136808 LINE MINIMIZER REDUCING GRADIENT FROM 145627 TO 145.627 PRESSURE: 346 -4706.13 -221.112 -94.6827 -221.112 -4819.88 96.3206 -94.6827 96.3206 -4285.8 GPRESSURE: 346 -4711.16 -230.731 -100.181 -213.359 -4826.52 100.199 -114.405 97.0619 -4278.62 ENERGY: 346 2211.7555 3604.0638 5979.9158 16.7369 -81974.2061 -376.0497 0.0000 0.0000 0.0000 -70537.7838 0.0000 -70537.7838 -70537.7838 0.0000 -4603.9382 -4605.4331 329585.6008 -4603.9382 -4605.4331 PRESSURE: 347 -4736.02 -197.124 -94.2073 -197.124 -4872.96 98.0591 -94.2073 98.0591 -4310.27 GPRESSURE: 347 -4728.79 -218.811 -102.596 -199.314 -4862.72 98.8926 -114.788 100.116 -4291.11 ENERGY: 347 2215.5740 3601.2644 5979.2322 16.7898 -81994.2699 -382.1453 0.0000 0.0000 0.0000 -70563.5548 0.0000 -70563.5548 -70563.5548 0.0000 -4639.7484 -4627.5423 329585.6008 -4639.7484 -4627.5423 PRESSURE: 348 -4811.59 -147.583 -93.3507 -147.583 -4995.86 100.221 -93.3507 100.221 -4378.64 GPRESSURE: 348 -4765.26 -193.91 -108.205 -169.819 -4937.88 95.1748 -116.546 105.432 -4321.76 ENERGY: 348 2267.7055 3616.3921 5978.8552 17.8325 -82034.8713 -389.6855 0.0000 0.0000 0.0000 -70543.7715 0.0000 -70543.7715 -70543.7715 0.0000 -4728.6977 -4674.9652 329585.6008 -4728.6977 -4674.9652 LINE MINIMIZER BRACKET: DX 0.000423318 0.000846637 DU -25.771 19.7833 DUDX -89247.5 -32900.6 79739 PRESSURE: 349 -4756.04 -182.911 -93.9816 -182.911 -4906.65 98.911 -93.9816 98.911 -4327.58 GPRESSURE: 349 -4739.39 -211.734 -104.16 -190.944 -4884.38 97.9996 -115.197 101.816 -4299.3 ENERGY: 349 2224.6757 3602.8289 5978.9896 16.9649 -82006.1247 -384.9909 0.0000 0.0000 0.0000 -70567.6565 0.0000 -70567.6565 -70567.6565 0.0000 -4663.4210 -4641.0250 329585.6008 -4663.4210 -4641.0250 LINE MINIMIZER BRACKET: DX 0.000247522 0.000599115 DU -4.10178 23.885 DUDX -32900.6 32.8216 79739 LINE MINIMIZER REDUCING GRADIENT FROM 140050 TO 140.05 PRESSURE: 350 -4786.78 -188.307 -96.8093 -188.307 -4925.36 89.2727 -96.8093 89.2727 -4363.63 GPRESSURE: 350 -4766.12 -217.949 -103.5 -195.16 -4895.36 90.0167 -107.664 93.146 -4336.77 TIMING: 350 CPU: 4.10257, 0.0101608/step Wall: 4.10257, 0.0101608/step, 0.0103019 hours remaining, 3567.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2212.5188 3596.0857 5977.6597 17.2800 -82025.7666 -390.5691 0.0000 0.0000 0.0000 -70612.7915 0.0000 -70612.7915 -70612.7915 0.0000 -4691.9244 -4666.0830 329585.6008 -4691.9244 -4666.0830 PRESSURE: 351 -4821.93 -193.472 -99.5018 -193.472 -4948.9 79.4368 -99.5018 79.4368 -4405.67 GPRESSURE: 351 -4792.76 -224.062 -103.284 -199.15 -4906.77 81.7198 -100.604 84.3941 -4375.76 ENERGY: 351 2212.1534 3594.6721 5976.5692 17.7321 -82045.5218 -394.8018 0.0000 0.0000 0.0000 -70639.1968 0.0000 -70639.1968 -70639.1968 0.0000 -4725.4990 -4691.7637 329585.6008 -4725.4990 -4691.7637 PRESSURE: 352 -4905.53 -202.853 -104.994 -202.853 -5009.57 58.6492 -104.994 58.6492 -4507.68 GPRESSURE: 352 -4845.83 -235.711 -104.698 -206.125 -4930.08 63.7218 -88.4101 66.1862 -4458.3 ENERGY: 352 2246.4007 3607.9636 5975.1225 19.0507 -82085.1368 -399.2780 0.0000 0.0000 0.0000 -70635.8773 0.0000 -70635.8773 -70635.8773 0.0000 -4807.5935 -4744.7376 329585.6008 -4807.5935 -4744.7376 LINE MINIMIZER BRACKET: DX 0.000389732 0.000779463 DU -26.4053 3.31954 DUDX -91750.4 -43660.2 51991.9 PRESSURE: 353 -4857.73 -197.857 -102.05 -197.857 -4974.18 70.0868 -102.05 70.0868 -4449.14 GPRESSURE: 353 -4816.88 -229.425 -103.685 -202.445 -4917.21 73.6856 -94.7915 76.1454 -4412.56 ENERGY: 353 2222.0017 3598.0522 5975.7874 18.2637 -82063.4868 -397.4982 0.0000 0.0000 0.0000 -70646.8799 0.0000 -70646.8799 -70646.8799 0.0000 -4760.3512 -4715.5516 329585.6008 -4760.3512 -4715.5516 LINE MINIMIZER BRACKET: DX 0.000355095 0.000424369 DU -7.68309 11.0026 DUDX -43660.2 -5.65266 51991.9 LINE MINIMIZER REDUCING GRADIENT FROM 133917 TO 133.917 PRESSURE: 354 -4873.37 -195.327 -98.2185 -195.327 -4981.9 66.5317 -98.2185 66.5317 -4457.12 GPRESSURE: 354 -4830.91 -224.625 -98.2064 -198.201 -4926.72 69.5574 -86.0896 73.3322 -4421.97 ENERGY: 354 2210.5562 3592.3427 5974.6128 18.3905 -82080.6928 -403.3856 0.0000 0.0000 0.0000 -70688.1762 0.0000 -70688.1762 -70688.1762 0.0000 -4770.7972 -4726.5307 329585.6008 -4770.7972 -4726.5307 PRESSURE: 355 -4893.22 -192.404 -94.3376 -192.404 -4993.91 63.418 -94.3376 63.418 -4470.39 GPRESSURE: 355 -4844.98 -219.606 -93.0535 -193.684 -4936.75 65.8798 -77.7697 71.1082 -4432.51 ENERGY: 355 2209.7174 3591.0526 5973.6399 18.5943 -82097.8981 -408.1261 0.0000 0.0000 0.0000 -70713.0199 0.0000 -70713.0199 -70713.0199 0.0000 -4785.8402 -4738.0781 329585.6008 -4785.8402 -4738.0781 PRESSURE: 356 -4946.14 -185.675 -86.6179 -185.675 -5031.27 58.3787 -86.6179 58.3787 -4513.11 GPRESSURE: 356 -4873.94 -209.182 -83.8234 -184.134 -4958.81 59.7385 -62.3631 68.2246 -4457.38 ENERGY: 356 2239.6407 3601.7305 5972.2966 19.2525 -82132.6402 -414.2599 0.0000 0.0000 0.0000 -70713.9798 0.0000 -70713.9798 -70713.9798 0.0000 -4830.1738 -4763.3734 329585.6008 -4830.1738 -4763.3734 PRESSURE: 357 -5103.9 -168.133 -70.1614 -168.133 -5158.6 53.1175 -70.1614 53.1175 -4663.18 GPRESSURE: 357 -4934.82 -186.205 -68.1166 -162.599 -5010.05 52.3351 -34.5536 68.428 -4522.54 ENERGY: 357 2424.5714 3676.0273 5971.9818 21.7235 -82202.7161 -413.5514 0.0000 0.0000 0.0000 -70521.9635 0.0000 -70521.9635 -70521.9635 0.0000 -4975.2265 -4822.4677 329585.6008 -4975.2265 -4822.4677 LINE MINIMIZER BRACKET: DX 0.000739403 0.00147881 DU -0.959935 192.016 DUDX -45203.9 42726.9 216809 PRESSURE: 358 -4918.29 -189.041 -90.3463 -189.041 -5010.88 60.6491 -90.3463 60.6491 -4489.64 GPRESSURE: 358 -4859.78 -214.257 -88.1165 -188.804 -4947.73 62.5401 -69.6322 69.3917 -4444.63 ENERGY: 358 2219.8756 3594.3417 5972.8485 18.8897 -82115.7140 -411.8341 0.0000 0.0000 0.0000 -70721.5927 0.0000 -70721.5927 -70721.5927 0.0000 -4806.2697 -4750.7106 329585.6008 -4806.2697 -4750.7106 LINE MINIMIZER BRACKET: DX 0.000380604 0.000358799 DU -8.57281 7.61288 DUDX -45203.9 146.998 42726.9 PRESSURE: 359 -4915.57 -189.388 -90.7365 -189.388 -5008.99 60.9166 -90.7365 60.9166 -4487.48 GPRESSURE: 359 -4858.28 -214.796 -88.5851 -189.299 -4946.62 62.8651 -70.4199 69.5488 -4443.38 ENERGY: 359 2218.3582 3593.8020 5972.9181 18.8561 -82113.9404 -411.5162 0.0000 0.0000 0.0000 -70721.5222 0.0000 -70721.5222 -70721.5222 0.0000 -4804.0155 -4749.4268 329585.6008 -4804.0155 -4749.4268 LINE MINIMIZER BRACKET: DX 3.80604e-05 0.000358799 DU -0.0704838 7.61288 DUDX -4379.66 146.998 42726.9 PRESSURE: 360 -4918.03 -189.07 -90.3872 -189.07 -5010.69 60.6727 -90.3872 60.6727 -4489.42 GPRESSURE: 360 -4859.64 -214.306 -88.1649 -188.847 -4947.62 62.5693 -69.7128 69.4043 -4444.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2219.7189 3594.2856 5972.8554 18.8863 -82115.5389 -411.8028 0.0000 0.0000 0.0000 -70721.5956 0.0000 -70721.5956 -70721.5956 0.0000 -4806.0446 -4750.5843 329585.6008 -4806.0446 -4750.5843 LINE MINIMIZER BRACKET: DX 3.42543e-05 3.80604e-06 DU -0.073412 0.00292822 DUDX -4379.66 -305.571 146.998 PRESSURE: 361 -4918.06 -189.067 -90.3801 -189.067 -5010.71 60.6688 -90.3801 60.6688 -4489.45 GPRESSURE: 361 -4859.66 -214.3 -88.1568 -188.842 -4947.63 62.5647 -69.7001 69.4023 -4444.52 ENERGY: 361 2219.7411 3594.2935 5972.8544 18.8868 -82115.5635 -411.8073 0.0000 0.0000 0.0000 -70721.5950 0.0000 -70721.5950 -70721.5950 0.0000 -4806.0763 -4750.6021 329585.6008 -4806.0763 -4750.6021 LINE MINIMIZER BRACKET: DX 3.42543e-05 5.40971e-07 DU -0.073412 0.000575441 DUDX -4379.66 -305.571 -241.243 PRESSURE: 362 -4918.03 -189.07 -90.3872 -189.07 -5010.69 60.6727 -90.3872 60.6727 -4489.42 GPRESSURE: 362 -4859.64 -214.306 -88.1649 -188.847 -4947.62 62.5693 -69.7129 69.4043 -4444.5 ENERGY: 362 2219.7189 3594.2856 5972.8554 18.8863 -82115.5389 -411.8028 0.0000 0.0000 0.0000 -70721.5956 0.0000 -70721.5956 -70721.5956 0.0000 -4806.0446 -4750.5843 329585.6008 -4806.0446 -4750.5843 LINE MINIMIZER REDUCING GRADIENT FROM 120927 TO 120.927 PRESSURE: 363 -4926.97 -202.207 -89.8637 -202.207 -5006.99 44.835 -89.8637 44.835 -4485.75 GPRESSURE: 363 -4870.67 -223.127 -87.9645 -196.811 -4954.11 48.4602 -66.7262 56.1341 -4437.57 ENERGY: 363 2213.9792 3587.7379 5971.2048 18.6610 -82150.3262 -423.6010 0.0000 0.0000 0.0000 -70782.3443 0.0000 -70782.3443 -70782.3443 0.0000 -4806.5703 -4754.1162 329585.6008 -4806.5703 -4754.1162 PRESSURE: 364 -4950.66 -213.484 -91.0625 -213.484 -5019.66 29.8317 -91.0625 29.8317 -4498.56 GPRESSURE: 364 -4882.52 -230.047 -89.3409 -203.056 -4962.8 35.4336 -65.5347 44.24 -4433.16 ENERGY: 364 2243.0993 3594.9145 5970.3773 19.0566 -82185.1683 -431.3681 0.0000 0.0000 0.0000 -70789.0887 0.0000 -70789.0887 -70789.0887 0.0000 -4822.9578 -4759.4949 329585.6008 -4822.9578 -4759.4949 PRESSURE: 365 -5042.9 -230.756 -98.9224 -230.756 -5094.87 3.04371 -98.9224 3.04371 -4573.8 GPRESSURE: 365 -4909.37 -238.546 -97.0385 -210.675 -4987.23 13.142 -68.5085 24.8163 -4432.47 ENERGY: 365 2405.8037 3650.7527 5971.1804 21.7829 -82255.2135 -435.1711 0.0000 0.0000 0.0000 -70640.8650 0.0000 -70640.8650 -70640.8650 0.0000 -4903.8575 -4776.3568 329585.6008 -4903.8575 -4776.3568 LINE MINIMIZER BRACKET: DX 0.000724275 0.00144855 DU -6.74434 148.224 DUDX -46438.9 27960.6 176793 PRESSURE: 366 -4940.03 -209.448 -90.4215 -209.448 -5012.86 35.336 -90.4215 35.336 -4491.75 GPRESSURE: 366 -4877.96 -227.648 -88.6535 -200.893 -4959.16 40.1715 -65.7878 48.5246 -4434.44 ENERGY: 366 2228.0939 3590.6087 5970.5911 18.8348 -82172.0371 -428.9197 0.0000 0.0000 0.0000 -70792.8284 0.0000 -70792.8284 -70792.8284 0.0000 -4814.8800 -4757.1874 329585.6008 -4814.8800 -4757.1874 LINE MINIMIZER BRACKET: DX 0.000452611 0.000271664 DU -10.4841 3.73975 DUDX -46438.9 59.9372 27960.6 LINE MINIMIZER REDUCING GRADIENT FROM 115016 TO 115.016 PRESSURE: 367 -4922.62 -212.847 -84.8391 -212.847 -4995.34 27.0533 -84.8391 27.0533 -4521.38 GPRESSURE: 367 -4875.87 -230.233 -85.4516 -205.284 -4956.5 30.2195 -63.79 35.1716 -4474.53 ENERGY: 367 2220.0760 3585.4831 5968.6397 17.8973 -82208.6842 -433.9851 0.0000 0.0000 0.0000 -70850.5732 0.0000 -70850.5732 -70850.5732 0.0000 -4813.1114 -4768.9677 329585.6008 -4813.1114 -4768.9677 PRESSURE: 368 -4919.82 -214.96 -79.9854 -214.96 -4991.18 19.0603 -79.9854 19.0603 -4565.01 GPRESSURE: 368 -4875.47 -231.884 -83.1657 -208.681 -4954.85 21.0682 -62.8632 22.6771 -4516.12 ENERGY: 368 2239.7377 3591.7013 5967.3505 17.6505 -82245.4712 -435.8404 0.0000 0.0000 0.0000 -70864.8716 0.0000 -70864.8716 -70864.8716 0.0000 -4825.3353 -4782.1435 329585.6008 -4825.3353 -4782.1435 PRESSURE: 369 -4958.7 -215.076 -72.0496 -215.076 -5023.54 4.23926 -72.0496 4.23926 -4694.3 GPRESSURE: 369 -4880.33 -232.094 -80.8891 -212.106 -4955.3 5.47535 -63.6979 0.555138 -4603.99 ENERGY: 369 2362.6626 3637.7996 5966.7979 19.1574 -82319.6210 -430.1363 0.0000 0.0000 0.0000 -70763.3398 0.0000 -70763.3398 -70763.3398 0.0000 -4892.1775 -4813.2073 329585.6008 -4892.1775 -4813.2073 LINE MINIMIZER BRACKET: DX 0.000689822 0.00137964 DU -14.2984 101.532 DUDX -52088.4 10724.2 136519 PRESSURE: 370 -4919.24 -214.702 -80.7506 -214.702 -4990.84 20.4073 -80.7506 20.4073 -4556.55 GPRESSURE: 370 -4875.4 -231.682 -83.4787 -208.184 -4954.96 22.5757 -62.9364 24.7525 -4508.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2234.4239 3589.8427 5967.5230 17.6447 -82239.1499 -435.7480 0.0000 0.0000 0.0000 -70865.4636 0.0000 -70865.4636 -70865.4636 0.0000 -4822.2126 -4779.7486 329585.6008 -4822.2126 -4779.7486 LINE MINIMIZER BRACKET: DX 0.000572217 0.000117605 DU -14.8904 0.592054 DUDX -52088.4 18.0131 10724.2 LINE MINIMIZER REDUCING GRADIENT FROM 122395 TO 122.395 PRESSURE: 371 -4942.35 -221.849 -86.1573 -221.849 -4982.42 29.538 -86.1573 29.538 -4543.03 GPRESSURE: 371 -4915.61 -237.605 -92.9762 -216.485 -4970.06 30.8276 -74.607 30.6585 -4510.95 ENERGY: 371 2224.6553 3585.6781 5965.5192 17.0234 -82272.5872 -436.5147 0.0000 0.0000 0.0000 -70916.2259 0.0000 -70916.2259 -70916.2259 0.0000 -4822.5998 -4798.8717 329585.6008 -4822.5998 -4798.8717 PRESSURE: 372 -4981.53 -226.125 -92.3771 -226.125 -4989.3 39.2233 -92.3771 39.2233 -4544.85 GPRESSURE: 372 -4958.94 -241.321 -103.451 -222.375 -4988.34 39.9148 -87.48 37.3835 -4516.42 ENERGY: 372 2251.7764 3594.8327 5963.9351 16.6735 -82306.2858 -434.2211 0.0000 0.0000 0.0000 -70913.2891 0.0000 -70913.2891 -70913.2891 0.0000 -4838.5615 -4821.2310 329585.6008 -4838.5615 -4821.2310 LINE MINIMIZER BRACKET: DX 0.000632792 0.000632792 DU -50.7623 2.93684 DUDX -122395 -37801.8 47124.8 PRESSURE: 373 -4957.78 -224.132 -88.8152 -224.132 -4983.59 33.7683 -88.8152 33.7683 -4542 GPRESSURE: 373 -4934.49 -239.553 -97.5069 -219.43 -4977.8 34.7537 -80.1808 33.5423 -4513.01 ENERGY: 373 2232.1638 3588.1105 5964.7610 16.8343 -82287.5678 -435.8714 0.0000 0.0000 0.0000 -70921.5696 0.0000 -70921.5696 -70921.5696 0.0000 -4827.7910 -4808.4348 329585.6008 -4827.7910 -4808.4348 LINE MINIMIZER BRACKET: DX 0.000281798 0.000350994 DU -5.34364 8.28048 DUDX -37801.8 -27.214 47124.8 LINE MINIMIZER REDUCING GRADIENT FROM 111439 TO 111.439 PRESSURE: 374 -4947.09 -228.238 -80.1932 -228.238 -4980.94 30.337 -80.1932 30.337 -4552.64 GPRESSURE: 374 -4931.94 -241.201 -89.363 -219.967 -4986.9 32.4701 -71.8875 31.4312 -4527.48 ENERGY: 374 2223.9365 3582.3391 5963.4000 16.4305 -82303.0296 -434.7944 0.0000 0.0000 0.0000 -70951.7179 0.0000 -70951.7179 -70951.7179 0.0000 -4826.8886 -4815.4389 329585.6008 -4826.8886 -4815.4389 PRESSURE: 375 -4939.54 -232.067 -71.6655 -232.067 -4982.09 26.9127 -71.6655 26.9127 -4566.4 GPRESSURE: 375 -4929.52 -242.743 -81.2958 -220.397 -4996.87 30.204 -63.7461 29.3441 -4542.19 ENERGY: 375 2222.3438 3579.5016 5962.1591 16.1266 -82318.5911 -433.0135 0.0000 0.0000 0.0000 -70971.4734 0.0000 -70971.4734 -70971.4734 0.0000 -4829.3428 -4822.8587 329585.6008 -4829.3428 -4822.8587 PRESSURE: 376 -4934.17 -238.433 -54.7991 -238.433 -4995.78 20.4956 -54.7991 20.4956 -4602.86 GPRESSURE: 376 -4925.36 -245.078 -65.322 -220.496 -5019.32 26.1456 -47.7644 25.6651 -4571.97 ENERGY: 376 2239.2227 3582.5692 5960.0408 15.8163 -82349.9662 -427.3370 0.0000 0.0000 0.0000 -70979.6542 0.0000 -70979.6542 -70979.6542 0.0000 -4844.2733 -4838.8834 329585.6008 -4844.2733 -4838.8834 PRESSURE: 377 -4962.02 -246.423 -22.2049 -246.423 -5069.26 9.12659 -22.2049 9.12659 -4712.61 GPRESSURE: 377 -4919.16 -247.41 -34.2234 -218.168 -5074.74 19.7767 -17.1853 19.9676 -4633.98 ENERGY: 377 2354.4568 3623.2095 5957.2584 16.3734 -82414.1041 -407.3855 0.0000 0.0000 0.0000 -70870.1916 0.0000 -70870.1916 -70870.1916 0.0000 -4914.6303 -4875.9586 329585.6008 -4914.6303 -4875.9586 LINE MINIMIZER BRACKET: DX 0.000634519 0.00126904 DU -8.18076 109.463 DUDX -45943.5 19890.4 152831 PRESSURE: 378 -4934.48 -236.678 -59.8598 -236.678 -4989.99 22.3615 -59.8598 22.3615 -4590.48 GPRESSURE: 378 -4926.57 -244.464 -70.1179 -220.565 -5012.11 27.2856 -52.5428 26.694 -4562.83 ENERGY: 378 2231.2614 3580.4121 5960.6319 15.8687 -82340.3968 -429.3578 0.0000 0.0000 0.0000 -70981.5804 0.0000 -70981.5804 -70981.5804 0.0000 -4838.3131 -4833.8375 329585.6008 -4838.3131 -4833.8375 LINE MINIMIZER BRACKET: DX 0.00044203 0.000192489 DU -10.107 1.92624 DUDX -45943.5 -121.323 19890.4 PRESSURE: 379 -4934.41 -236.861 -59.357 -236.861 -4990.52 22.1535 -59.357 22.1535 -4591.69 GPRESSURE: 379 -4926.46 -244.53 -69.6429 -220.562 -5012.84 27.1497 -52.0673 26.5686 -4563.76 ENERGY: 379 2231.9459 3580.5799 5960.5708 15.8618 -82341.3676 -429.1674 0.0000 0.0000 0.0000 -70981.5767 0.0000 -70981.5767 -70981.5767 0.0000 -4838.8717 -4834.3537 329585.6008 -4838.8717 -4834.3537 LINE MINIMIZER BRACKET: DX 0.00044203 1.92489e-05 DU -10.107 0.00372893 DUDX -45943.5 -121.323 1877.87 PRESSURE: 380 -4934.47 -236.714 -59.7579 -236.714 -4990.1 22.3189 -59.7579 22.3189 -4590.72 GPRESSURE: 380 -4926.56 -244.477 -70.0228 -220.565 -5012.26 27.2575 -52.4458 26.6676 -4563.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2231.3913 3580.4436 5960.6201 15.8674 -82340.5898 -429.3213 0.0000 0.0000 0.0000 -70981.5888 0.0000 -70981.5888 -70981.5888 0.0000 -4838.4269 -4833.9436 329585.6008 -4838.4269 -4833.9436 LINE MINIMIZER BRACKET: DX 3.70634e-06 1.55425e-05 DU -0.00838318 0.0121121 DUDX -121.323 263.534 1877.87 PRESSURE: 381 -4934.47 -236.71 -59.7663 -236.71 -4990.09 22.3232 -59.7663 22.3232 -4590.69 GPRESSURE: 381 -4926.56 -244.476 -70.0304 -220.565 -5012.25 27.2604 -52.4536 26.6702 -4563 ENERGY: 381 2231.3783 3580.4405 5960.6213 15.8675 -82340.5715 -429.3250 0.0000 0.0000 0.0000 -70981.5890 0.0000 -70981.5890 -70981.5890 0.0000 -4838.4166 -4833.9341 329585.6008 -4838.4166 -4833.9341 LINE MINIMIZER BRACKET: DX 3.33571e-06 3.70634e-07 DU -0.00856122 0.000178039 DUDX -121.323 225.043 263.534 PRESSURE: 382 -4934.46 -236.707 -59.7757 -236.707 -4990.08 22.3285 -59.7757 22.3285 -4590.67 GPRESSURE: 382 -4926.56 -244.475 -70.0395 -220.565 -5012.24 27.2645 -52.4626 26.6743 -4562.98 ENERGY: 382 2231.3665 3580.4376 5960.6223 15.8676 -82340.5531 -429.3283 0.0000 0.0000 0.0000 -70981.5873 0.0000 -70981.5873 -70981.5873 0.0000 -4838.4052 -4833.9234 329585.6008 -4838.4052 -4833.9234 LINE MINIMIZER BRACKET: DX 3.33571e-07 3.70634e-07 DU -0.00169533 0.000178039 DUDX 190.407 225.043 263.534 PRESSURE: 383 -4934.47 -236.71 -59.7663 -236.71 -4990.09 22.3232 -59.7663 22.3232 -4590.69 GPRESSURE: 383 -4926.56 -244.476 -70.0304 -220.565 -5012.25 27.2604 -52.4536 26.6702 -4563 ENERGY: 383 2231.3783 3580.4405 5960.6213 15.8675 -82340.5715 -429.3250 0.0000 0.0000 0.0000 -70981.5890 0.0000 -70981.5890 -70981.5890 0.0000 -4838.4166 -4833.9341 329585.6008 -4838.4166 -4833.9341 LINE MINIMIZER REDUCING GRADIENT FROM 93046.7 TO 93.0467 PRESSURE: 384 -4961.47 -240.125 -62.3269 -240.125 -4999.01 25.4847 -62.3269 25.4847 -4614.76 GPRESSURE: 384 -4949.72 -246.905 -70.0369 -218.532 -5015.95 34.3919 -55.6898 34.0353 -4594.09 ENERGY: 384 2221.8646 3575.7288 5958.2591 16.0568 -82371.9154 -425.9974 0.0000 0.0000 0.0000 -71026.0036 0.0000 -71026.0036 -71026.0036 0.0000 -4858.4117 -4853.2521 329585.6008 -4858.4117 -4853.2521 PRESSURE: 385 -4998.59 -242.653 -64.4185 -242.653 -5018.62 28.7794 -64.4185 28.7794 -4650.18 GPRESSURE: 385 -4973.68 -248.479 -70.0341 -215.732 -5020.37 42.1433 -58.8759 41.9318 -4626.94 ENERGY: 385 2233.6898 3579.5929 5956.2994 16.6330 -82403.5522 -420.4423 0.0000 0.0000 0.0000 -71037.7795 0.0000 -71037.7795 -71037.7795 0.0000 -4889.1324 -4873.6625 329585.6008 -4889.1324 -4873.6625 PRESSURE: 386 -5104.56 -244.661 -67.4151 -244.661 -5089.97 36.2475 -67.4151 36.2475 -4755.5 GPRESSURE: 386 -5025.38 -248.678 -70.0222 -207.486 -5031.22 60.1072 -65.1375 59.7309 -4698.24 ENERGY: 386 2321.8590 3613.0326 5953.5758 19.0462 -82468.2176 -402.6078 0.0000 0.0000 0.0000 -70963.3118 0.0000 -70963.3118 -70963.3118 0.0000 -4983.3420 -4918.2771 329585.6008 -4983.3420 -4918.2771 LINE MINIMIZER BRACKET: DX 0.000652055 0.00130411 DU -11.7759 74.4677 DUDX -43239.5 6768.85 107570 PRESSURE: 387 -4992.9 -242.357 -64.1634 -242.357 -5015.33 28.3313 -64.1634 28.3313 -4644.68 GPRESSURE: 387 -4970.33 -248.312 -70.0402 -216.153 -5019.74 41.0581 -58.4504 40.8316 -4622.35 ENERGY: 387 2230.8175 3578.5614 5956.5429 16.5308 -82399.2128 -421.3307 0.0000 0.0000 0.0000 -71038.0910 0.0000 -71038.0910 -71038.0910 0.0000 -4884.3019 -4870.8043 329585.6008 -4884.3019 -4870.8043 LINE MINIMIZER BRACKET: DX 0.000563172 8.88828e-05 DU -12.0873 0.311421 DUDX -43239.5 -61.2919 6768.85 LINE MINIMIZER REDUCING GRADIENT FROM 91023.8 TO 91.0238 PRESSURE: 388 -5009.69 -240.633 -57.6925 -240.633 -5045.13 27.9667 -57.6925 27.9667 -4621.81 GPRESSURE: 388 -4983.46 -251.527 -62.9437 -220.027 -5041.55 41.9108 -52.8479 42.6459 -4605.67 ENERGY: 388 2226.3624 3573.2162 5954.5553 16.5912 -82431.3951 -419.0041 0.0000 0.0000 0.0000 -71079.6742 0.0000 -71079.6742 -71079.6742 0.0000 -4892.2094 -4876.8930 329585.6008 -4892.2094 -4876.8930 PRESSURE: 389 -5035.48 -237.972 -51.1681 -237.972 -5084.28 27.5012 -51.1681 27.5012 -4610.95 GPRESSURE: 389 -4996.73 -253.949 -56.3261 -223.114 -5064.33 42.9605 -47.6218 44.6334 -4592.12 ENERGY: 389 2241.4040 3575.9436 5952.9170 16.8746 -82464.1082 -414.8227 0.0000 0.0000 0.0000 -71091.7916 0.0000 -71091.7916 -71091.7916 0.0000 -4910.2390 -4884.3914 329585.6008 -4910.2390 -4884.3914 PRESSURE: 390 -5113.76 -230.268 -38.0896 -230.268 -5190.75 26.2429 -38.0896 26.2429 -4624.79 GPRESSURE: 390 -5023.49 -256.776 -44.7072 -227.417 -5112.77 45.7778 -38.5099 49.1767 -4573.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2330.3977 3605.2730 5950.6729 18.1186 -82530.8973 -400.9103 0.0000 0.0000 0.0000 -71027.3454 0.0000 -71027.3454 -71027.3454 0.0000 -4976.4323 -4903.3483 329585.6008 -4976.4323 -4903.3483 LINE MINIMIZER BRACKET: DX 0.000619084 0.00123817 DU -12.1174 64.4463 DUDX -43375.2 4268.9 99664.9 PRESSURE: 391 -5032.5 -238.289 -51.829 -238.289 -5079.91 27.5453 -51.829 27.5453 -4611.51 GPRESSURE: 391 -4995.4 -253.752 -56.973 -222.847 -5061.97 42.8389 -48.1322 44.4207 -4593.34 ENERGY: 391 2239.0198 3575.3099 5953.0652 16.8362 -82460.8058 -415.3241 0.0000 0.0000 0.0000 -71091.8988 0.0000 -71091.8988 -71091.8988 0.0000 -4907.9718 -4883.5706 329585.6008 -4907.9718 -4883.5706 LINE MINIMIZER BRACKET: DX 0.000557176 6.19084e-05 DU -12.2245 0.107119 DUDX -43375.2 -496.08 4268.9 PRESSURE: 392 -5032.84 -238.259 -51.7621 -238.259 -5080.39 27.5481 -51.7621 27.5481 -4611.44 GPRESSURE: 392 -4995.56 -253.779 -56.9081 -222.882 -5062.23 42.8605 -48.0827 44.4515 -4593.2 ENERGY: 392 2239.2757 3575.3765 5953.0486 16.8404 -82461.1754 -415.2691 0.0000 0.0000 0.0000 -71091.9034 0.0000 -71091.9034 -71091.9034 0.0000 -4908.2217 -4883.6635 329585.6008 -4908.2217 -4883.6635 LINE MINIMIZER BRACKET: DX 6.89723e-06 5.50112e-05 DU -0.00465042 0.11177 DUDX -496.08 34.7721 4268.9 LINE MINIMIZER REDUCING GRADIENT FROM 101449 TO 101.449 PRESSURE: 393 -5039.81 -231.343 -53.2584 -231.343 -5094.12 28.8617 -53.2584 28.8617 -4645.18 GPRESSURE: 393 -5002.63 -252.833 -57.4212 -221.93 -5072.07 38.8299 -47.3086 42.6366 -4612.9 ENERGY: 393 2229.7804 3572.5532 5950.9410 16.9822 -82494.1935 -411.0588 0.0000 0.0000 0.0000 -71134.9956 0.0000 -71134.9956 -71134.9956 0.0000 -4926.3697 -4895.8664 329585.6008 -4926.3697 -4895.8664 PRESSURE: 394 -5056.67 -224.144 -54.2879 -224.144 -5117.53 30.2666 -54.2879 30.2666 -4690.61 GPRESSURE: 394 -5009.99 -251.739 -57.727 -220.84 -5082.75 35.3634 -46.4015 41.3598 -4635.41 ENERGY: 394 2237.9297 3577.9695 5949.1625 17.3989 -82527.8944 -404.8719 0.0000 0.0000 0.0000 -71150.3058 0.0000 -71150.3058 -71150.3058 0.0000 -4954.9368 -4909.3862 329585.6008 -4954.9368 -4909.3862 PRESSURE: 395 -5120.52 -208.689 -54.8629 -208.689 -5193.2 33.4895 -54.8629 33.4895 -4816.34 GPRESSURE: 395 -5026.22 -248.856 -57.5969 -218.105 -5106.3 30.3232 -44.2234 40.5462 -4688.7 ENERGY: 395 2307.1263 3613.7109 5946.6135 19.1525 -82597.3741 -386.5771 0.0000 0.0000 0.0000 -71097.3480 0.0000 -71097.3480 -71097.3480 0.0000 -5043.3527 -4940.4100 329585.6008 -5043.3527 -4940.4100 LINE MINIMIZER BRACKET: DX 0.000562347 0.00112469 DU -15.3102 52.9578 DUDX -52025.8 -2538.7 96875.4 PRESSURE: 396 -5061.32 -222.671 -54.4442 -222.671 -5123.31 30.541 -54.4442 30.541 -4701.06 GPRESSURE: 396 -5011.6 -251.508 -57.7673 -220.607 -5084.92 34.7221 -46.213 41.1568 -4640.21 ENERGY: 396 2241.6752 3580.0459 5948.8467 17.5172 -82534.7136 -403.3981 0.0000 0.0000 0.0000 -71150.0267 0.0000 -71150.0267 -71150.0267 0.0000 -4961.8972 -4912.2439 329585.6008 -4961.8972 -4912.2439 LINE MINIMIZER BRACKET: DX 0.000562347 0.000112469 DU -15.3102 0.279099 DUDX -52025.8 -2538.7 7371.72 PRESSURE: 397 -5057.82 -223.742 -54.3234 -223.742 -5119 30.3334 -54.3234 30.3334 -4693.22 GPRESSURE: 397 -5010.41 -251.651 -57.7323 -220.751 -5083.34 35.1978 -46.3491 41.304 -4636.62 ENERGY: 397 2238.8101 3578.4632 5949.0814 17.4277 -82529.6333 -404.5067 0.0000 0.0000 0.0000 -71150.3577 0.0000 -71150.3577 -71150.3577 0.0000 -4956.6775 -4910.1238 329585.6008 -4956.6775 -4910.1238 LINE MINIMIZER BRACKET: DX 2.84374e-05 8.4032e-05 DU -0.051844 0.330943 DUDX -2538.7 -33.1191 7371.72 LINE MINIMIZER REDUCING GRADIENT FROM 96940.7 TO 96.9407 PRESSURE: 398 -5064.73 -227.365 -61.1092 -227.365 -5128.48 31.8188 -61.1092 31.8188 -4669.17 GPRESSURE: 398 -5017.82 -252.014 -60.926 -221.635 -5087.05 32.0135 -52.7974 42.5387 -4622.76 ENERGY: 398 2232.2188 3575.9123 5947.2603 16.8162 -82564.1250 -399.7923 0.0000 0.0000 0.0000 -71191.7097 0.0000 -71191.7097 -71191.7097 0.0000 -4954.1260 -4909.2086 329585.6008 -4954.1260 -4909.2086 PRESSURE: 399 -5081.25 -229.817 -68.0262 -229.817 -5146.8 33.5069 -68.0262 33.5069 -4656.19 GPRESSURE: 399 -5026.18 -251.77 -64.071 -221.931 -5091.31 29.2463 -59.2569 44.0777 -4611.71 ENERGY: 399 2242.6428 3580.3067 5945.7268 16.5776 -82599.3850 -393.3860 0.0000 0.0000 0.0000 -71207.5171 0.0000 -71207.5171 -71207.5171 0.0000 -4961.4118 -4909.7315 329585.6008 -4961.4118 -4909.7315 PRESSURE: 400 -5143.08 -231.411 -82.5266 -231.411 -5210.09 37.3548 -82.5266 37.3548 -4663.11 GPRESSURE: 400 -5045.68 -249.709 -70.5327 -221.021 -5101.55 24.8831 -72.4763 47.963 -4597.8 TIMING: 400 CPU: 4.60703, 0.0100891/step Wall: 4.60703, 0.0100891/step, 0.0100891 hours remaining, 3567.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2314.3888 3609.8557 5943.4935 17.1270 -82672.1840 -375.4807 0.0000 0.0000 0.0000 -71162.7998 0.0000 -71162.7998 -71162.7998 0.0000 -5005.4291 -4915.0093 329585.6008 -5005.4291 -4915.0093 LINE MINIMIZER BRACKET: DX 0.000558542 0.00111708 DU -15.8073 44.7173 DUDX -51091.3 -5423.46 85537.2 PRESSURE: 401 -5085.67 -230.212 -69.4619 -230.212 -5151.49 33.9001 -69.4619 33.9001 -4654.88 GPRESSURE: 401 -5027.93 -251.693 -64.7319 -221.966 -5092.19 28.7765 -60.5846 44.4542 -4609.79 ENERGY: 401 2246.7655 3582.0175 5945.4540 16.5725 -82606.4972 -391.9017 0.0000 0.0000 0.0000 -71207.5893 0.0000 -71207.5893 -71207.5893 0.0000 -4964.0113 -4909.9707 329585.6008 -4964.0113 -4909.9707 LINE MINIMIZER BRACKET: DX 0.000111708 0.00100538 DU -0.0722808 44.7896 DUDX -5423.46 3692.22 85537.2 PRESSURE: 402 -5083.74 -230.049 -68.8595 -230.049 -5149.46 33.7239 -68.8595 33.7239 -4655.35 GPRESSURE: 402 -5027.17 -251.728 -64.4596 -221.952 -5091.82 28.9655 -60.0298 44.285 -4610.56 ENERGY: 402 2244.9286 3581.2558 5945.5687 16.5730 -82603.4606 -392.5415 0.0000 0.0000 0.0000 -71207.6760 0.0000 -71207.6760 -71207.6760 0.0000 -4962.8492 -4909.8534 329585.6008 -4962.8492 -4909.8534 LINE MINIMIZER BRACKET: DX 6.41829e-05 4.75255e-05 DU -0.158984 0.0867029 DUDX -5423.46 -185.368 3692.22 PRESSURE: 403 -5083.94 -230.072 -68.9205 -230.072 -5149.65 33.7385 -68.9205 33.7385 -4655.3 GPRESSURE: 403 -5027.26 -251.731 -64.4877 -221.96 -5091.85 28.9434 -60.0857 44.2988 -4610.48 ENERGY: 403 2245.1067 3581.3297 5945.5572 16.5728 -82603.7633 -392.4780 0.0000 0.0000 0.0000 -71207.6750 0.0000 -71207.6750 -71207.6750 0.0000 -4962.9613 -4909.8640 329585.6008 -4962.9613 -4909.8640 LINE MINIMIZER BRACKET: DX 6.41829e-05 4.75255e-06 DU -0.158984 0.00108886 DUDX -5423.46 -185.368 202.514 PRESSURE: 404 -5083.78 -230.056 -68.869 -230.056 -5149.5 33.7247 -68.869 33.7247 -4655.34 GPRESSURE: 404 -5027.19 -251.73 -64.4617 -221.955 -5091.83 28.9581 -60.0379 44.286 -4610.54 ENERGY: 404 2244.9683 3581.2723 5945.5662 16.5729 -82603.5272 -392.5273 0.0000 0.0000 0.0000 -71207.6749 0.0000 -71207.6749 -71207.6749 0.0000 -4962.8730 -4909.8545 329585.6008 -4962.8730 -4909.8545 LINE MINIMIZER BRACKET: DX 6.41829e-05 1.06274e-06 DU -0.158984 0.00116266 DUDX -5423.46 -185.368 -98.661 PRESSURE: 405 -5083.74 -230.049 -68.8595 -230.049 -5149.46 33.7239 -68.8595 33.7239 -4655.35 GPRESSURE: 405 -5027.17 -251.728 -64.4596 -221.952 -5091.82 28.9655 -60.0298 44.285 -4610.56 ENERGY: 405 2244.9286 3581.2558 5945.5687 16.5730 -82603.4606 -392.5415 0.0000 0.0000 0.0000 -71207.6761 0.0000 -71207.6761 -71207.6761 0.0000 -4962.8492 -4909.8534 329585.6008 -4962.8492 -4909.8534 LINE MINIMIZER REDUCING GRADIENT FROM 101984 TO 101.984 PRESSURE: 406 -5081.55 -226.222 -69.7436 -226.222 -5160.92 38.4279 -69.7436 38.4279 -4645.01 GPRESSURE: 406 -5032.24 -246.622 -64.6358 -218.685 -5101.35 34.789 -64.6791 47.4432 -4616.64 ENERGY: 406 2237.4332 3583.3287 5943.1899 15.9704 -82643.5286 -385.2917 0.0000 0.0000 0.0000 -71248.8980 0.0000 -71248.8980 -71248.8980 0.0000 -4962.4906 -4916.7420 329585.6008 -4962.4906 -4916.7420 PRESSURE: 407 -5089.37 -221.545 -70.7158 -221.545 -5181.8 43.2673 -70.7158 43.2673 -4645.85 GPRESSURE: 407 -5038.66 -241.092 -65.1647 -214.857 -5111.87 41.0255 -69.7546 51.0634 -4625.56 ENERGY: 407 2246.5578 3591.9537 5941.0455 15.7327 -82684.6102 -376.4494 0.0000 0.0000 0.0000 -71265.7699 0.0000 -71265.7699 -71265.7699 0.0000 -4972.3388 -4925.3635 329585.6008 -4972.3388 -4925.3635 PRESSURE: 408 -5134.41 -209.921 -73.0393 -209.921 -5251.01 53.068 -73.0393 53.068 -4679.71 GPRESSURE: 408 -5055.07 -228.941 -67.3013 -205.821 -5135.05 54.4056 -81.1824 59.2852 -4650.67 ENERGY: 408 2314.9460 3628.8892 5937.4849 16.3115 -82769.0269 -353.9502 0.0000 0.0000 0.0000 -71225.3456 0.0000 -71225.3456 -71225.3456 0.0000 -5021.7097 -4946.9295 329585.6008 -5021.7097 -4946.9295 LINE MINIMIZER BRACKET: DX 0.000524948 0.0010499 DU -16.8719 40.4244 DUDX -55281.1 -8463.93 85720.8 PRESSURE: 409 -5092.13 -220.527 -70.9267 -220.527 -5187.03 44.2158 -70.9267 44.2158 -4647.3 GPRESSURE: 409 -5040.11 -239.956 -65.3146 -214.042 -5114.02 42.2853 -70.8246 51.7976 -4627.63 ENERGY: 409 2250.3825 3594.4657 5940.6453 15.7280 -82692.9102 -374.4895 0.0000 0.0000 0.0000 -71266.1781 0.0000 -71266.1781 -71266.1781 0.0000 -4975.4883 -4927.2542 329585.6008 -4975.4883 -4927.2542 LINE MINIMIZER BRACKET: DX 0.00010499 0.000944907 DU -0.408153 40.8325 DUDX -8463.93 917.826 85720.8 PRESSURE: 410 -5091.82 -220.63 -70.9037 -220.63 -5186.49 44.1152 -70.9037 44.1152 -4647.12 GPRESSURE: 410 -5039.95 -240.072 -65.2973 -214.125 -5113.8 42.1526 -70.7151 51.7179 -4627.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2249.9700 3594.2027 5940.6849 15.7279 -82692.0702 -374.6884 0.0000 0.0000 0.0000 -71266.1732 0.0000 -71266.1732 -71266.1732 0.0000 -4975.1455 -4927.0519 329585.6008 -4975.1455 -4927.0519 LINE MINIMIZER BRACKET: DX 1.0499e-05 0.000944907 DU -0.00492721 40.8325 DUDX -20.761 917.826 85720.8 LINE MINIMIZER REDUCING GRADIENT FROM 101290 TO 101.29 PRESSURE: 411 -5088.17 -226.484 -66.2965 -226.484 -5182.85 44.4963 -66.2965 44.4963 -4660.54 GPRESSURE: 411 -5051.97 -246.469 -64.6521 -222.592 -5120.4 43.1133 -72.5426 48.834 -4650.7 ENERGY: 411 2242.3657 3596.3467 5938.2673 15.1055 -82735.2801 -365.9228 0.0000 0.0000 0.0000 -71309.1176 0.0000 -71309.1176 -71309.1176 0.0000 -4977.1881 -4941.0226 329585.6008 -4977.1881 -4941.0226 PRESSURE: 412 -5092.9 -232.087 -61.6313 -232.087 -5188.2 44.8314 -61.6313 44.8314 -4682.95 GPRESSURE: 412 -5064.53 -252.812 -64.1683 -230.96 -5127.82 44.2802 -74.4685 46.2597 -4674.59 ENERGY: 412 2245.8036 3604.0008 5936.1121 14.7471 -82779.3212 -355.5954 0.0000 0.0000 0.0000 -71334.2529 0.0000 -71334.2529 -71334.2529 0.0000 -4988.0160 -4955.6453 329585.6008 -4988.0160 -4955.6453 PRESSURE: 413 -5127.76 -242.62 -51.8461 -242.62 -5225.99 45.749 -51.8461 45.749 -4754.72 GPRESSURE: 413 -5091.53 -265.417 -63.3706 -247.45 -5145.23 47.4309 -78.3522 42.2193 -4724.53 ENERGY: 413 2285.8591 3635.9175 5932.6169 14.8354 -82870.0253 -330.2473 0.0000 0.0000 0.0000 -71331.0437 0.0000 -71331.0437 -71331.0437 0.0000 -5036.1553 -4987.0947 329585.6008 -5036.1553 -4987.0947 LINE MINIMIZER BRACKET: DX 0.000511317 0.00102263 DU -25.1353 3.20914 DUDX -66521.1 -31713.4 38259.7 PRESSURE: 414 -5104.58 -237.091 -57.1718 -237.091 -5200.83 45.2088 -57.1718 45.2088 -4711.27 GPRESSURE: 414 -5076.52 -258.666 -63.693 -238.598 -5135.23 45.5985 -76.1503 44.2503 -4697.06 ENERGY: 414 2258.5341 3615.7712 5934.3850 14.6530 -82820.1721 -344.8421 0.0000 0.0000 0.0000 -71341.6709 0.0000 -71341.6709 -71341.6709 0.0000 -5005.5627 -4969.6039 329585.6008 -5005.5627 -4969.6039 LINE MINIMIZER BRACKET: DX 0.000465277 0.000557357 DU -7.41803 10.6272 DUDX -31713.4 45.2003 38259.7 LINE MINIMIZER REDUCING GRADIENT FROM 121780 TO 121.78 PRESSURE: 415 -5099.38 -240.248 -51.776 -240.248 -5182.05 32.545 -51.776 32.545 -4691.33 GPRESSURE: 415 -5077.34 -259.656 -58.2688 -242.337 -5123.91 34.6339 -71.9874 30.9408 -4684.44 ENERGY: 415 2252.7019 3615.5332 5931.7396 14.1936 -82868.6439 -331.4414 0.0000 0.0000 0.0000 -71385.9169 0.0000 -71385.9169 -71385.9169 0.0000 -4990.9186 -4961.8965 329585.6008 -4990.9186 -4961.8965 PRESSURE: 416 -5104.15 -242.917 -46.3973 -242.917 -5173.96 20.0558 -46.3973 20.0558 -4682.02 GPRESSURE: 416 -5079.2 -260.357 -52.8997 -245.794 -5114.27 23.931 -67.8188 17.93 -4673.27 ENERGY: 416 2261.6690 3621.1605 5929.4055 14.2371 -82918.1843 -316.3211 0.0000 0.0000 0.0000 -71408.0333 0.0000 -71408.0333 -71408.0333 0.0000 -4986.7122 -4955.5795 329585.6008 -4986.7122 -4955.5795 PRESSURE: 417 -5143.97 -246.884 -35.2071 -246.884 -5189.44 -4.02209 -35.2071 -4.02209 -4694.77 GPRESSURE: 417 -5086.34 -261.008 -41.8823 -252.018 -5099.57 3.56483 -58.9452 -6.97152 -4654.8 ENERGY: 417 2323.7444 3650.0024 5925.6438 15.7425 -83020.4543 -280.7255 0.0000 0.0000 0.0000 -71386.0467 0.0000 -71386.0467 -71386.0467 0.0000 -5009.3918 -4946.9052 329585.6008 -5009.3918 -4946.9052 LINE MINIMIZER BRACKET: DX 0.000454418 0.000908836 DU -22.1164 21.9866 DUDX -72957.1 -24294.4 72857.4 PRESSURE: 418 -5110.43 -244.09 -43.7225 -244.09 -5173.87 13.9042 -43.7225 13.9042 -4681.33 GPRESSURE: 418 -5080.66 -260.62 -50.2515 -247.449 -5110.01 18.7011 -65.7392 11.5425 -4668.19 ENERGY: 418 2271.7042 3626.1853 5928.3512 14.4406 -82943.4320 -308.0842 0.0000 0.0000 0.0000 -71410.8349 0.0000 -71410.8349 -71410.8349 0.0000 -4988.5420 -4952.9539 329585.6008 -4988.5420 -4952.9539 LINE MINIMIZER BRACKET: DX 0.000227689 0.000681147 DU -2.80164 24.7882 DUDX -24294.4 51.5896 72857.4 LINE MINIMIZER REDUCING GRADIENT FROM 136746 TO 136.746 PRESSURE: 419 -5099.21 -245.757 -49.5091 -245.757 -5181.93 24.9179 -49.5091 24.9179 -4712.03 GPRESSURE: 419 -5070.55 -257.384 -55.2795 -245.224 -5123.94 28.6632 -73.7529 19.6172 -4696.84 ENERGY: 419 2262.7333 3625.5234 5925.3633 15.1820 -82993.9689 -290.5504 0.0000 0.0000 0.0000 -71455.7173 0.0000 -71455.7173 -71455.7173 0.0000 -4997.7223 -4963.7794 329585.6008 -4997.7223 -4963.7794 PRESSURE: 420 -5100.06 -246.471 -55.1397 -246.471 -5202.22 36.5974 -55.1397 36.5974 -4754.02 GPRESSURE: 420 -5062.11 -253.441 -60.3613 -242.255 -5139.86 39.1447 -81.8091 28.2082 -4727.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2273.0280 3630.4514 5922.6315 16.4250 -83045.6331 -271.1838 0.0000 0.0000 0.0000 -71474.2810 0.0000 -71474.2810 -71474.2810 0.0000 -5018.7651 -4976.4548 329585.6008 -5018.7651 -4976.4548 PRESSURE: 421 -5137.57 -245.206 -65.6041 -245.206 -5279.45 62.0232 -65.6041 62.0232 -4871.19 GPRESSURE: 421 -5049.7 -243.568 -70.3166 -234.285 -5177.56 61.6374 -97.6498 46.9084 -4793.45 ENERGY: 421 2351.8709 3657.0858 5917.8973 20.4124 -83152.3026 -226.5629 0.0000 0.0000 0.0000 -71431.5993 0.0000 -71431.5993 -71431.5993 0.0000 -5096.0719 -5006.9014 329585.6008 -5096.0719 -5006.9014 LINE MINIMIZER BRACKET: DX 0.000423819 0.000847639 DU -18.5637 42.6817 DUDX -74875.1 -12597.4 113568 PRESSURE: 422 -5101.63 -246.506 -56.2382 -246.506 -5207.77 39.0007 -56.2382 39.0007 -4763.77 GPRESSURE: 422 -5060.57 -252.564 -61.3741 -241.577 -5143.31 41.2889 -83.4181 29.9721 -4733.73 ENERGY: 422 2277.4104 3632.1090 5922.1148 16.7339 -83056.1040 -267.0800 0.0000 0.0000 0.0000 -71474.8160 0.0000 -71474.8160 -71474.8160 0.0000 -5024.3900 -4979.2009 329585.6008 -5024.3900 -4979.2009 LINE MINIMIZER BRACKET: DX 8.48124e-05 0.000762826 DU -0.534993 43.2167 DUDX -12597.4 -78.5234 113568 LINE MINIMIZER REDUCING GRADIENT FROM 139574 TO 139.574 PRESSURE: 423 -5095.22 -251.707 -55.3381 -251.707 -5179.99 41.6303 -55.3381 41.6303 -4768.68 GPRESSURE: 423 -5059.07 -251.652 -58.6279 -242.779 -5124.78 42.1362 -82.0209 28.7109 -4737.83 ENERGY: 423 2270.6594 3626.2516 5918.5515 17.0900 -83109.2748 -248.8927 0.0000 0.0000 0.0000 -71525.6150 0.0000 -71525.6150 -71525.6150 0.0000 -5014.6284 -4973.8918 329585.6008 -5014.6284 -4973.8918 PRESSURE: 424 -5099.02 -256.748 -54.1879 -256.748 -5163 44.34 -54.1879 44.34 -4784.19 GPRESSURE: 424 -5057.85 -250.77 -55.7997 -244.076 -5107.09 43.1542 -80.5677 27.6104 -4742.82 ENERGY: 424 2272.4092 3624.4600 5915.2160 17.7458 -83163.7001 -229.0418 0.0000 0.0000 0.0000 -71562.9109 0.0000 -71562.9109 -71562.9109 0.0000 -5015.4061 -4969.2551 329585.6008 -5015.4061 -4969.2551 PRESSURE: 425 -5136.94 -266.272 -51.1579 -266.272 -5160.87 49.3776 -51.1579 49.3776 -4845.84 GPRESSURE: 425 -5055.79 -249.038 -49.8 -246.873 -5073.59 44.9073 -77.3728 25.1645 -4754.18 ENERGY: 425 2301.7585 3633.0105 5909.2270 19.9096 -83276.0002 -183.9559 0.0000 0.0000 0.0000 -71596.0505 0.0000 -71596.0505 -71596.0505 0.0000 -5047.8814 -4961.1872 329585.6008 -5047.8814 -4961.1872 PRESSURE: 426 -5330.59 -281.739 -43.5166 -281.739 -5279.26 59.5972 -43.5166 59.5972 -5090.38 GPRESSURE: 426 -5048.36 -244.222 -36.847 -252.04 -5008.47 47.9741 -70.0548 20.1494 -4780.15 ENERGY: 426 2468.3192 3698.0813 5899.9300 27.3292 -83514.0643 -68.8092 0.0000 0.0000 0.0000 -71489.2138 0.0000 -71489.2138 -71489.2138 0.0000 -5233.4060 -4945.6595 329585.6008 -5233.4060 -4945.6595 LINE MINIMIZER BRACKET: DX 0.000826497 0.00165299 DU -33.1396 106.837 DUDX -73583 -5958.22 137806 PRESSURE: 427 -5149.3 -268.044 -50.3944 -268.044 -5165.29 50.4304 -50.3944 50.4304 -4863.04 GPRESSURE: 427 -5055.34 -248.65 -48.4822 -247.425 -5066.93 45.3 -76.6228 24.7293 -4756.62 ENERGY: 427 2311.8336 3636.6519 5908.1380 20.4725 -83298.9571 -174.0170 0.0000 0.0000 0.0000 -71595.8782 0.0000 -71595.8782 -71595.8782 0.0000 -5059.2110 -4959.6319 329585.6008 -5059.2110 -4959.6319 LINE MINIMIZER BRACKET: DX 0.000826497 0.000165299 DU -33.1396 0.172324 DUDX -73583 -5958.22 7844.39 PRESSURE: 428 -5141.99 -267.032 -50.846 -267.032 -5162.48 49.8429 -50.846 49.8429 -4852.93 GPRESSURE: 428 -5055.59 -248.876 -49.2508 -247.107 -5070.68 45.0922 -77.0652 24.9981 -4755.18 ENERGY: 428 2305.8724 3634.4816 5908.7592 20.1440 -83285.7142 -179.7657 0.0000 0.0000 0.0000 -71596.2227 0.0000 -71596.2227 -71596.2227 0.0000 -5052.4658 -4960.4841 329585.6008 -5052.4658 -4960.4841 LINE MINIMIZER BRACKET: DX 7.03421e-05 9.49572e-05 DU -0.172204 0.344528 DUDX -5958.22 -97.9051 7844.39 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 196138 TO 196.138 PRESSURE: 429 -4941.44 -124.071 -109.314 -124.071 -5408.18 -22.5697 -109.314 -22.5697 -4658.71 GPRESSURE: 429 -5157.13 -190.491 -101.041 -145.334 -5569.96 36.9484 -95.6135 70.6379 -4788.4 ENERGY: 429 3986.7460 3943.3171 5915.5398 24.2098 -83265.9362 -176.7486 0.0000 0.0000 0.0000 -69572.8720 0.0000 -69572.8720 -69572.8720 0.0000 -5002.7771 -5171.8307 329585.6008 -5002.7771 -5171.8307 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 2023.35 DUDX -196138 -196138 1.18034e+06 PRESSURE: 430 -5072.13 -250.074 -64.4566 -250.074 -5152.11 39.4769 -64.4566 39.4769 -4761.66 GPRESSURE: 430 -5045.09 -244.08 -58.6762 -236.903 -5109.99 42.7849 -81.2644 30.1108 -4722.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2274.2303 3614.2638 5907.7117 17.4285 -83282.6937 -184.0820 0.0000 0.0000 0.0000 -71653.1414 0.0000 -71653.1414 -71653.1414 0.0000 -4995.3008 -4959.2450 329585.6008 -4995.3008 -4959.2450 LINE MINIMIZER BRACKET: DX 0.000582059 0.00351394 DU -56.9187 2080.27 DUDX -196138 639.093 1.18034e+06 PRESSURE: 431 -5078.54 -251.827 -63.1756 -251.827 -5152.48 40.5145 -63.1756 40.5145 -4769.86 GPRESSURE: 431 -5045.8 -244.618 -57.7606 -237.992 -5105.6 42.9949 -80.8695 29.5785 -4725.38 ENERGY: 431 2273.3062 3615.3574 5907.7891 17.6581 -83283.0124 -183.7213 0.0000 0.0000 0.0000 -71652.6229 0.0000 -71652.6229 -71652.6229 0.0000 -5000.2895 -4958.9257 329585.6008 -5000.2895 -4958.9257 LINE MINIMIZER BRACKET: DX 5.82059e-05 0.00351394 DU -0.518526 2080.27 DUDX -19032.3 639.093 1.18034e+06 PRESSURE: 432 -5072.77 -250.25 -64.3264 -250.25 -5152.14 39.5788 -64.3264 39.5788 -4762.46 GPRESSURE: 432 -5045.15 -244.135 -58.582 -237.012 -5109.54 42.8039 -81.2222 30.0556 -4722.92 ENERGY: 432 2274.0970 3614.3639 5907.7192 17.4510 -83282.7243 -184.0467 0.0000 0.0000 0.0000 -71653.1399 0.0000 -71653.1399 -71653.1399 0.0000 -4995.7908 -4959.2070 329585.6008 -4995.7908 -4959.2070 LINE MINIMIZER BRACKET: DX 5.82059e-06 0.00351394 DU -0.00152231 2080.27 DUDX -1328.01 639.093 1.18034e+06 PRESSURE: 433 -5072.36 -250.136 -64.411 -250.136 -5152.12 39.5134 -64.411 39.5134 -4761.94 GPRESSURE: 433 -5045.11 -244.099 -58.6434 -236.942 -5109.83 42.792 -81.2501 30.0915 -4722.75 ENERGY: 433 2274.1820 3614.2991 5907.7144 17.4365 -83282.7043 -184.0695 0.0000 0.0000 0.0000 -71653.1419 0.0000 -71653.1419 -71653.1419 0.0000 -4995.4741 -4959.2310 329585.6008 -4995.4741 -4959.2310 LINE MINIMIZER BRACKET: DX 3.75543e-06 2.06516e-06 DU -0.00197842 0.000456101 DUDX -1328.01 -58.8398 639.093 LINE MINIMIZER REDUCING GRADIENT FROM 84582.9 TO 84.5829 PRESSURE: 434 -5037.56 -247.674 -62.9356 -247.674 -5101.62 32.7357 -62.9356 32.7357 -4734.21 GPRESSURE: 434 -5048.36 -247.126 -56.39 -236.349 -5090.12 36.3768 -75.889 28.6371 -4728.28 ENERGY: 434 2263.6942 3602.0984 5906.9102 15.5151 -83291.1170 -188.6001 0.0000 0.0000 0.0000 -71691.4993 0.0000 -71691.4993 -71691.4993 0.0000 -4957.7960 -4955.5872 329585.6008 -4957.7960 -4955.5872 PRESSURE: 435 -5008.95 -244.739 -61.2376 -244.739 -5057.54 26.926 -61.2376 26.926 -4713.12 GPRESSURE: 435 -5054.59 -249.677 -54.0374 -235.237 -5073.58 30.6509 -70.5248 27.938 -4737.04 ENERGY: 435 2278.3429 3599.5913 5906.5161 14.8260 -83299.6520 -191.9589 0.0000 0.0000 0.0000 -71692.3345 0.0000 -71692.3345 -71692.3345 0.0000 -4926.5376 -4955.0666 329585.6008 -4926.5376 -4955.0666 PRESSURE: 436 -4969.91 -237.469 -57.2113 -237.469 -4988.59 18.0048 -57.2113 18.0048 -4690.81 GPRESSURE: 436 -5075.72 -253.403 -49.0302 -231.507 -5049.99 21.0807 -59.7953 28.603 -4764.1 ENERGY: 436 2382.4697 3623.9981 5906.9756 17.2040 -83316.8516 -195.3212 0.0000 0.0000 0.0000 -71581.5255 0.0000 -71581.5255 -71581.5255 0.0000 -4883.1017 -4963.2716 329585.6008 -4883.1017 -4963.2716 LINE MINIMIZER BRACKET: DX 0.000676147 0.00135229 DU -0.835228 110.809 DUDX -28940.9 26565.8 137258 PRESSURE: 437 -5021.88 -246.209 -62.0566 -246.209 -5077.82 29.5869 -62.0566 29.5869 -4722.37 GPRESSURE: 437 -5051.27 -248.524 -55.1545 -235.843 -5081.1 33.3058 -73.0685 28.1838 -4732.45 ENERGY: 437 2268.2181 3599.5742 5906.6524 15.0006 -83295.5739 -190.4973 0.0000 0.0000 0.0000 -71696.6260 0.0000 -71696.6260 -71696.6260 0.0000 -4940.6873 -4954.9412 329585.6008 -4940.6873 -4954.9412 LINE MINIMIZER BRACKET: DX 0.000353095 0.000323052 DU -5.12668 4.29146 DUDX -28940.9 60.7199 26565.8 LINE MINIMIZER REDUCING GRADIENT FROM 93394.1 TO 93.3941 PRESSURE: 438 -5021.7 -243.364 -69.4715 -243.364 -5080.54 32.8588 -69.4715 32.8588 -4711.29 GPRESSURE: 438 -5051.24 -245.717 -62.7234 -230.835 -5085.79 35.194 -76.4547 32.0392 -4730.19 ENERGY: 438 2259.8018 3595.7266 5905.9450 14.6991 -83313.4358 -193.6436 0.0000 0.0000 0.0000 -71730.9069 0.0000 -71730.9069 -71730.9069 0.0000 -4937.8422 -4955.7417 329585.6008 -4937.8422 -4955.7417 PRESSURE: 439 -5024.75 -240.086 -76.5609 -240.086 -5087.05 36.4426 -76.5609 36.4426 -4704.31 GPRESSURE: 439 -5051.96 -242.538 -70.259 -225.475 -5091.78 37.3472 -79.8108 36.2379 -4728.65 ENERGY: 439 2262.3440 3598.1133 5905.4243 14.9496 -83331.3201 -195.7713 0.0000 0.0000 0.0000 -71746.2603 0.0000 -71746.2603 -71746.2603 0.0000 -4938.7055 -4957.4638 329585.6008 -4938.7055 -4957.4638 PRESSURE: 440 -5040.75 -232.558 -89.6825 -232.558 -5111.73 44.8117 -89.6825 44.8117 -4702.63 GPRESSURE: 440 -5055.83 -235.459 -85.1802 -214.097 -5107.97 42.7554 -86.3848 46.0594 -4727.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2300.3013 3621.6475 5904.9416 17.1071 -83367.2892 -196.9630 0.0000 0.0000 0.0000 -71720.2547 0.0000 -71720.2547 -71720.2547 0.0000 -4951.7061 -4963.7911 329585.6008 -4951.7061 -4963.7911 LINE MINIMIZER BRACKET: DX 0.000467805 0.000935611 DU -15.3534 26.0056 DUDX -53028.7 -12644.9 68264.7 PRESSURE: 441 -5026.36 -239.039 -78.6956 -239.039 -5089.87 37.6431 -78.6956 37.6431 -4702.93 GPRESSURE: 441 -5052.34 -241.536 -72.597 -223.799 -5093.93 38.0918 -80.8407 37.6426 -4728.27 ENERGY: 441 2265.3873 3600.1415 5905.2997 15.1413 -83336.9046 -196.2279 0.0000 0.0000 0.0000 -71747.1626 0.0000 -71747.1626 -71747.1626 0.0000 -4939.7225 -4958.1771 329585.6008 -4939.7225 -4958.1771 LINE MINIMIZER BRACKET: DX 0.000146274 0.000789337 DU -0.902316 26.9079 DUDX -12644.9 -10.3814 68264.7 LINE MINIMIZER REDUCING GRADIENT FROM 71762.8 TO 71.7628 PRESSURE: 442 -5041.86 -232.808 -75.9292 -232.808 -5095.47 31.4313 -75.9292 31.4313 -4686.96 GPRESSURE: 442 -5052.24 -237.383 -70.063 -216.488 -5094.99 31.6484 -75.2261 33.9889 -4706.64 ENERGY: 442 2263.0341 3595.8389 5904.4786 14.7437 -83356.1936 -197.0868 0.0000 0.0000 0.0000 -71775.1852 0.0000 -71775.1852 -71775.1852 0.0000 -4941.4297 -4951.2889 329585.6008 -4941.4297 -4951.2889 PRESSURE: 443 -5060.06 -226.355 -73.0136 -226.355 -5104.18 25.2105 -73.0136 25.2105 -4674.23 GPRESSURE: 443 -5052.5 -233.173 -67.593 -209.08 -5096.64 25.2918 -69.6881 30.5102 -4685.59 ENERGY: 443 2268.5960 3595.6833 5903.8020 14.4884 -83375.6092 -197.1624 0.0000 0.0000 0.0000 -71790.2019 0.0000 -71790.2019 -71790.2019 0.0000 -4946.1577 -4944.9091 329585.6008 -4946.1577 -4944.9091 PRESSURE: 444 -5104.24 -212.234 -66.9453 -212.234 -5130.53 12.8173 -66.9453 12.8173 -4658.12 GPRESSURE: 444 -5053.68 -224.112 -63.0595 -193.461 -5101.28 12.9278 -59.1076 24.2962 -4644.67 ENERGY: 444 2303.5399 3607.7863 5902.8831 14.4059 -83414.5344 -194.9075 0.0000 0.0000 0.0000 -71780.8267 0.0000 -71780.8267 -71780.8267 0.0000 -4964.3001 -4933.2098 329585.6008 -4964.3001 -4933.2098 LINE MINIMIZER BRACKET: DX 0.000481795 0.000963591 DU -15.0168 9.37523 DUDX -44639.7 -17472 37060.1 PRESSURE: 445 -5073.12 -221.966 -71.1403 -221.966 -5111.32 21.2395 -71.1403 21.2395 -4667.66 GPRESSURE: 445 -5052.79 -230.316 -66.1189 -204.147 -5097.91 21.2842 -66.2557 28.416 -4672.25 ENERGY: 445 2276.3515 3597.7679 5903.4437 14.3997 -83388.0743 -196.7924 0.0000 0.0000 0.0000 -71792.9039 0.0000 -71792.9039 -71792.9039 0.0000 -4950.6989 -4940.9809 329585.6008 -4950.6989 -4940.9809 LINE MINIMIZER BRACKET: DX 0.000309466 0.000654125 DU -2.702 12.0772 DUDX -17472 8.69956 37060.1 LINE MINIMIZER REDUCING GRADIENT FROM 84861.6 TO 84.8616 PRESSURE: 446 -5065.69 -216.722 -72.9034 -216.722 -5105.97 25.8753 -72.9034 25.8753 -4685.59 GPRESSURE: 446 -5049.02 -231.433 -70.0784 -201.914 -5101.08 24.7313 -68.1339 32.7362 -4688.78 ENERGY: 446 2268.3101 3592.7891 5902.6552 14.3557 -83401.0346 -196.4840 0.0000 0.0000 0.0000 -71819.4085 0.0000 -71819.4085 -71819.4085 0.0000 -4952.4143 -4946.2925 329585.6008 -4952.4143 -4946.2925 PRESSURE: 447 -5061.08 -211.194 -74.7635 -211.194 -5103.37 30.8673 -74.7635 30.8673 -4707.57 GPRESSURE: 447 -5045.5 -232.529 -74.2603 -199.579 -5104.61 28.5823 -70.2548 37.5082 -4706.79 ENERGY: 447 2268.6119 3591.5051 5902.0709 14.6165 -83414.0743 -195.3883 0.0000 0.0000 0.0000 -71832.6582 0.0000 -71832.6582 -71832.6582 0.0000 -4957.3397 -4952.3016 329585.6008 -4957.3397 -4952.3016 PRESSURE: 448 -5060.21 -199.003 -78.695 -199.003 -5105.85 41.8356 -78.695 41.8356 -4763.68 GPRESSURE: 448 -5039.03 -234.495 -83.2436 -194.41 -5112.14 37.4166 -75.1771 48.4085 -4747.21 ENERGY: 448 2294.3213 3599.9927 5901.5148 16.1112 -83440.2057 -190.8035 0.0000 0.0000 0.0000 -71819.0692 0.0000 -71819.0692 -71819.0692 0.0000 -4976.5808 -4966.1253 329585.6008 -4976.5808 -4966.1253 LINE MINIMIZER BRACKET: DX 0.00039005 0.0007801 DU -13.2497 13.5889 DUDX -50880.6 -16810.6 51582.1 PRESSURE: 449 -5059.87 -208.342 -75.7064 -208.342 -5102.98 33.4221 -75.7064 33.4221 -4719.87 GPRESSURE: 449 -5043.89 -233.041 -76.396 -198.372 -5106.35 30.5966 -71.3817 39.9986 -4716.2 ENERGY: 449 2271.8203 3592.2254 5901.8599 14.8606 -83420.4865 -194.5600 0.0000 0.0000 0.0000 -71834.2802 0.0000 -71834.2802 -71834.2802 0.0000 -4960.9081 -4955.4782 329585.6008 -4960.9081 -4955.4782 LINE MINIMIZER BRACKET: DX 0.000191556 0.000588545 DU -1.62207 15.211 DUDX -16810.6 -43.1723 51582.1 LINE MINIMIZER REDUCING GRADIENT FROM 77904.2 TO 77.9042 PRESSURE: 450 -5048.55 -209.721 -73.212 -209.721 -5086.42 31.1809 -73.212 31.1809 -4709.04 GPRESSURE: 450 -5046.32 -239.457 -75.1637 -204.788 -5100.51 29.8967 -66.656 35.5569 -4715.56 TIMING: 450 CPU: 5.11072, 0.0100738/step Wall: 5.11072, 0.0100738/step, 0.00993392 hours remaining, 3567.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2263.0638 3585.9031 5900.7990 15.1373 -83430.6027 -193.5064 0.0000 0.0000 0.0000 -71859.2059 0.0000 -71859.2059 -71859.2059 0.0000 -4948.0024 -4954.1300 329585.6008 -4948.0024 -4954.1300 PRESSURE: 451 -5039.9 -210.77 -70.617 -210.77 -5072.6 29.0799 -70.617 29.0799 -4701.37 GPRESSURE: 451 -5048.85 -245.71 -73.7831 -211.036 -5094.88 29.3887 -61.7911 31.28 -4715.62 ENERGY: 451 2261.1253 3582.2436 5899.8677 15.5933 -83440.7973 -191.7505 0.0000 0.0000 0.0000 -71873.7179 0.0000 -71873.7179 -71873.7179 0.0000 -4937.9564 -4953.1137 329585.6008 -4937.9564 -4953.1137 PRESSURE: 452 -5030.54 -212.278 -65.1387 -212.278 -5053.23 25.4163 -65.1387 25.4163 -4695.67 GPRESSURE: 452 -5054.1 -258.159 -70.5773 -223.47 -5084.3 29.0801 -51.6404 23.3546 -4717.92 ENERGY: 452 2277.8530 3582.8386 5898.4026 17.0268 -83461.4463 -186.1303 0.0000 0.0000 0.0000 -71871.4557 0.0000 -71871.4557 -71871.4557 0.0000 -4926.4831 -4952.1080 329585.6008 -4926.4831 -4952.1080 LINE MINIMIZER BRACKET: DX 0.000387348 0.000774695 DU -14.512 2.26224 DUDX -50995.5 -24042.7 30005.7 PRESSURE: 453 -5034.47 -211.561 -68.2357 -211.561 -5062.65 27.3442 -68.2357 27.3442 -4697.22 GPRESSURE: 453 -5051.21 -251.291 -72.4422 -216.61 -5090.1 29.1236 -57.3467 27.6292 -4716.26 ENERGY: 453 2265.1775 3581.2111 5899.1488 16.1478 -83449.9828 -189.5925 0.0000 0.0000 0.0000 -71877.8902 0.0000 -71877.8902 -71877.8902 0.0000 -4931.4466 -4952.5246 329585.6008 -4931.4466 -4952.5246 LINE MINIMIZER BRACKET: DX 0.000345397 0.000429299 DU -4.17226 6.4345 DUDX -24042.7 30.4959 30005.7 LINE MINIMIZER REDUCING GRADIENT FROM 64433.9 TO 64.4339 PRESSURE: 454 -5046.12 -209.859 -67.063 -209.859 -5078.63 29.5331 -67.063 29.5331 -4709.49 GPRESSURE: 454 -5051.31 -247.266 -70.632 -211.903 -5094.15 32.2568 -56.0027 30.7309 -4717.07 ENERGY: 454 2263.2647 3575.1560 5897.9255 16.0333 -83465.3626 -186.5104 0.0000 0.0000 0.0000 -71899.4934 0.0000 -71899.4934 -71899.4934 0.0000 -4944.7438 -4954.1739 329585.6008 -4944.7438 -4954.1739 PRESSURE: 455 -5059.61 -207.963 -65.9134 -207.963 -5096.53 31.7301 -65.9134 31.7301 -4724.1 GPRESSURE: 455 -5051.35 -243.127 -68.8861 -207.096 -5098.28 35.4855 -54.7281 33.8998 -4718.33 ENERGY: 455 2265.6753 3571.1339 5896.7828 16.0096 -83480.7215 -182.9219 0.0000 0.0000 0.0000 -71914.0417 0.0000 -71914.0417 -71914.0417 0.0000 -4960.0798 -4955.9891 329585.6008 -4960.0798 -4955.9891 PRESSURE: 456 -5092.55 -203.801 -63.5168 -203.801 -5138.15 36.2923 -63.5168 36.2923 -4760.99 GPRESSURE: 456 -5051.68 -234.723 -65.407 -197.373 -5106.87 42.3651 -52.2189 40.6003 -4722.82 ENERGY: 456 2283.5302 3569.1681 5894.7447 16.2270 -83511.6746 -174.2334 0.0000 0.0000 0.0000 -71922.2380 0.0000 -71922.2380 -71922.2380 0.0000 -4997.2289 -4960.4565 329585.6008 -4997.2289 -4960.4565 PRESSURE: 457 -5182.03 -193.503 -58.5771 -193.503 -5244.99 45.5408 -58.5771 45.5408 -4864.7 GPRESSURE: 457 -5053.03 -216.937 -58.7413 -176.934 -5125.52 57.2701 -47.6783 54.9651 -4738.98 ENERGY: 457 2371.8753 3589.3808 5891.6749 17.6722 -83574.3197 -150.8185 0.0000 0.0000 0.0000 -71854.5350 0.0000 -71854.5350 -71854.5350 0.0000 -5097.2414 -4972.5101 329585.6008 -5097.2414 -4972.5101 LINE MINIMIZER BRACKET: DX 0.000778441 0.00155688 DU -8.19629 67.703 DUDX -28549.7 7424.98 79731.9 PRESSURE: 458 -5085.09 -204.73 -64.0051 -204.73 -5128.93 35.3454 -64.0051 35.3454 -4752.57 GPRESSURE: 458 -5051.58 -236.5 -66.1085 -199.425 -5105.08 40.9098 -52.7139 39.1885 -4721.73 ENERGY: 458 2278.4083 3568.9115 5895.1388 16.1536 -83505.2694 -176.1949 0.0000 0.0000 0.0000 -71922.8522 0.0000 -71922.8522 -71922.8522 0.0000 -4988.8630 -4959.4647 329585.6008 -4988.8630 -4959.4647 LINE MINIMIZER BRACKET: DX 0.000617477 0.000160963 DU -8.8105 0.614217 DUDX -28549.7 -22.5968 7424.98 LINE MINIMIZER REDUCING GRADIENT FROM 76496.1 TO 76.4961 PRESSURE: 459 -5105.37 -210.816 -70.0617 -210.816 -5138.93 30.9749 -70.0617 30.9749 -4803.91 GPRESSURE: 459 -5050.96 -235.521 -71.4383 -198.086 -5094.15 36.0643 -55.0432 34.3183 -4748.62 ENERGY: 459 2276.6268 3563.3984 5892.5452 15.7633 -83540.7625 -166.3788 0.0000 0.0000 0.0000 -71958.8076 0.0000 -71958.8076 -71958.8076 0.0000 -5016.0688 -4964.5784 329585.6008 -5016.0688 -4964.5784 PRESSURE: 460 -5133.38 -216.271 -76.0272 -216.271 -5158.02 26.9811 -76.0272 26.9811 -4866.27 GPRESSURE: 460 -5049.88 -234.087 -77.2967 -196.261 -5084.03 31.6643 -57.7805 29.9582 -4778 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2294.2086 3564.9900 5890.4397 15.8427 -83576.4355 -154.4924 0.0000 0.0000 0.0000 -71965.4469 0.0000 -71965.4469 -71965.4469 0.0000 -5052.5573 -4970.6357 329585.6008 -5052.5573 -4970.6357 PRESSURE: 461 -5213.42 -225.281 -87.7682 -225.281 -5223.34 19.8679 -87.7682 19.8679 -5023.71 GPRESSURE: 461 -5047.2 -229.756 -90.6362 -191.079 -5066.03 23.8412 -64.5145 22.4554 -4843.91 ENERGY: 461 2387.3788 3589.5430 5887.7273 17.4234 -83648.4212 -124.4937 0.0000 0.0000 0.0000 -71890.8425 0.0000 -71890.8425 -71890.8425 0.0000 -5153.4892 -4985.7134 329585.6008 -5153.4892 -4985.7134 LINE MINIMIZER BRACKET: DX 0.000660286 0.00132057 DU -6.63923 74.6044 DUDX -32181.1 12136.7 100852 PRESSURE: 462 -5124.96 -214.855 -74.4201 -214.855 -5151.91 28.0296 -74.4201 28.0296 -4848.11 GPRESSURE: 462 -5050.22 -234.537 -75.6576 -196.821 -5086.73 32.8212 -57.0082 31.0931 -4769.71 ENERGY: 462 2287.4790 3563.8481 5890.9660 15.7741 -83566.6633 -157.9481 0.0000 0.0000 0.0000 -71966.5443 0.0000 -71966.5443 -71966.5443 0.0000 -5041.6578 -4968.8851 329585.6008 -5041.6578 -4968.8851 LINE MINIMIZER BRACKET: DX 0.00047973 0.000180556 DU -7.73662 1.09739 DUDX -32181.1 16.3538 12136.7 LINE MINIMIZER REDUCING GRADIENT FROM 69803.1 TO 69.8031 PRESSURE: 463 -5093.01 -207.678 -71.2221 -207.678 -5129.64 19.2954 -71.2221 19.2954 -4793.8 GPRESSURE: 463 -5046.03 -222.383 -77.2602 -191.179 -5090.72 25.1125 -52.878 22.1079 -4740.8 ENERGY: 463 2281.0397 3556.3946 5888.9788 15.2082 -83594.1609 -148.0076 0.0000 0.0000 0.0000 -72000.5471 0.0000 -72000.5471 -72000.5471 0.0000 -5005.4863 -4959.1822 329585.6008 -5005.4863 -4959.1822 PRESSURE: 464 -5068.6 -200.128 -67.7042 -200.128 -5115.15 11.3515 -67.7042 11.3515 -4748.38 GPRESSURE: 464 -5042.1 -210.049 -78.8433 -185.404 -5095.13 18.2523 -48.7085 13.9144 -4713.4 ENERGY: 464 2290.6236 3555.9330 5887.2435 14.8491 -83621.6947 -136.2765 0.0000 0.0000 0.0000 -72009.3219 0.0000 -72009.3219 -72009.3219 0.0000 -4977.3736 -4950.2082 329585.6008 -4977.3736 -4950.2082 PRESSURE: 465 -5042.76 -183.639 -59.7713 -183.639 -5110.58 -2.07759 -59.7713 -2.07759 -4684.77 GPRESSURE: 465 -5035.57 -184.457 -82.0388 -173.053 -5106.3 7.06083 -40.337 -0.0209169 -4663.79 ENERGY: 465 2357.5111 3576.0611 5884.4819 14.7617 -83677.5265 -107.4035 0.0000 0.0000 0.0000 -71952.1141 0.0000 -71952.1141 -71952.1141 0.0000 -4946.0341 -4935.2179 329585.6008 -4946.0341 -4935.2179 LINE MINIMIZER BRACKET: DX 0.000666464 0.00133293 DU -8.77475 57.2077 DUDX -32107.3 5460.08 80358.9 PRESSURE: 466 -5071.66 -201.252 -68.2192 -201.252 -5116.72 12.4749 -68.2192 12.4749 -4754.42 GPRESSURE: 466 -5042.62 -211.862 -78.593 -186.256 -5094.39 19.2141 -49.3018 15.0717 -4717.27 ENERGY: 466 2288.2204 3555.5625 5887.4826 14.8887 -83617.6105 -138.1080 0.0000 0.0000 0.0000 -72009.5641 0.0000 -72009.5641 -72009.5641 0.0000 -4980.9360 -4951.4238 329585.6008 -4980.9360 -4951.4238 LINE MINIMIZER BRACKET: DX 0.00056878 9.76834e-05 DU -9.01701 0.242261 DUDX -32107.3 -39.3157 5460.08 LINE MINIMIZER REDUCING GRADIENT FROM 74253.4 TO 74.2534 PRESSURE: 467 -5049.34 -211.878 -67.0961 -211.878 -5084.48 19.9759 -67.0961 19.9759 -4751.68 GPRESSURE: 467 -5043.84 -220.409 -81.9397 -198.151 -5080.93 27.4702 -53.113 23.5655 -4722.85 ENERGY: 467 2278.3680 3552.6931 5886.0343 14.5462 -83647.7578 -125.8426 0.0000 0.0000 0.0000 -72041.9587 0.0000 -72041.9587 -72041.9587 0.0000 -4961.8332 -4949.2059 329585.6008 -4961.8332 -4949.2059 PRESSURE: 468 -5034.48 -222.376 -65.4443 -222.376 -5059.94 27.7278 -65.4443 27.7278 -4758.01 GPRESSURE: 468 -5045.43 -229.149 -85.0214 -210.211 -5068.08 35.9607 -56.6933 32.2496 -4730.36 ENERGY: 468 2285.8812 3556.5062 5884.8199 14.4313 -83678.0685 -111.7807 0.0000 0.0000 0.0000 -72048.2107 0.0000 -72048.2107 -72048.2107 0.0000 -4950.8107 -4947.9566 329585.6008 -4950.8107 -4947.9566 PRESSURE: 469 -5027.8 -242.759 -60.7794 -242.759 -5034.05 43.1584 -60.7794 43.1584 -4797.55 GPRESSURE: 469 -5050.4 -246.942 -90.697 -234.496 -5044.33 52.7595 -63.4155 49.386 -4750.68 ENERGY: 469 2352.9082 3584.2885 5883.0541 14.9646 -83739.3755 -78.1579 0.0000 0.0000 0.0000 -71982.3180 0.0000 -71982.3180 -71982.3180 0.0000 -4953.1322 -4948.4706 329585.6008 -4953.1322 -4948.4706 LINE MINIMIZER BRACKET: DX 0.000611324 0.00122265 DU -6.25201 65.8927 DUDX -31580.5 11131.1 96821.7 PRESSURE: 470 -5037.58 -219.653 -65.913 -219.653 -5065.58 25.6907 -65.913 25.6907 -4755.49 GPRESSURE: 470 -5044.93 -226.853 -84.2282 -207.055 -5071.35 33.7342 -55.7742 29.9748 -4728.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2282.2521 3554.8671 5885.1144 14.4382 -83670.1338 -115.6191 0.0000 0.0000 0.0000 -72049.0811 0.0000 -72049.0811 -72049.0811 0.0000 -4952.8814 -4948.1660 329585.6008 -4952.8814 -4948.1660 LINE MINIMIZER BRACKET: DX 0.000452023 0.0001593 DU -7.12242 0.870406 DUDX -31580.5 -4.62894 11131.1 LINE MINIMIZER REDUCING GRADIENT FROM 71341.4 TO 71.3414 PRESSURE: 471 -5032.28 -209.256 -68.4927 -209.256 -5052.06 19.8578 -68.4927 19.8578 -4719.1 GPRESSURE: 471 -5029.92 -214.712 -84.6529 -195.824 -5046.91 28.3058 -55.8737 26.8746 -4684.98 ENERGY: 471 2282.2452 3553.8801 5883.4699 14.2669 -83710.1914 -102.7662 0.0000 0.0000 0.0000 -72079.0954 0.0000 -72079.0954 -72079.0954 0.0000 -4934.4787 -4920.6034 329585.6008 -4934.4787 -4920.6034 PRESSURE: 472 -5034.75 -198.429 -70.6985 -198.429 -5046.4 14.0864 -70.6985 14.0864 -4691.4 GPRESSURE: 472 -5016.17 -202.55 -85.0336 -184.46 -5023.66 22.9882 -55.9531 23.8173 -4643.68 ENERGY: 472 2299.9735 3559.0905 5882.0120 14.3496 -83750.5493 -88.4406 0.0000 0.0000 0.0000 -72083.5642 0.0000 -72083.5642 -72083.5642 0.0000 -4924.1818 -4894.5053 329585.6008 -4924.1818 -4894.5053 PRESSURE: 473 -5062.73 -175.837 -74.0409 -175.837 -5058.17 2.80604 -74.0409 2.80604 -4661.97 GPRESSURE: 473 -4992.13 -178.531 -85.6965 -161.599 -4980.28 12.7019 -56.1445 17.9073 -4566.85 ENERGY: 473 2388.4748 3588.2269 5879.6147 15.3122 -83831.9712 -55.3288 0.0000 0.0000 0.0000 -72015.6714 0.0000 -72015.6714 -72015.6714 0.0000 -4927.6241 -4846.4174 329585.6008 -4927.6241 -4846.4174 LINE MINIMIZER BRACKET: DX 0.00059957 0.00119914 DU -4.46873 67.8928 DUDX -28663.8 13994.9 99351.2 PRESSURE: 474 -5033.05 -201.994 -70.0006 -201.994 -5047.36 15.9571 -70.0006 15.9571 -4699.44 GPRESSURE: 474 -5020.48 -206.507 -84.8959 -188.165 -5031.09 24.707 -55.9104 24.8023 -4656.9 ENERGY: 474 2292.2432 3556.7075 5882.4678 14.2942 -83737.3194 -93.2765 0.0000 0.0000 0.0000 -72084.8832 0.0000 -72084.8832 -72084.8832 0.0000 -4926.6156 -4902.8248 329585.6008 -4926.6156 -4902.8248 LINE MINIMIZER BRACKET: DX 0.000403961 0.00019561 DU -5.78778 1.31904 DUDX -28663.8 78.4636 13994.9 PRESSURE: 475 -5032.84 -202.712 -69.8717 -202.712 -5047.68 16.3604 -69.8717 16.3604 -4701.27 GPRESSURE: 475 -5021.42 -207.311 -84.8869 -188.916 -5032.66 25.0782 -55.9217 25.022 -4659.71 ENERGY: 475 2290.8815 3556.2979 5882.5642 14.2862 -83734.6232 -94.2556 0.0000 0.0000 0.0000 -72084.8489 0.0000 -72084.8489 -72084.8489 0.0000 -4927.2631 -4904.5999 329585.6008 -4927.2631 -4904.5999 LINE MINIMIZER BRACKET: DX 4.03961e-05 0.00019561 DU -0.0343222 1.31904 DUDX -2795.41 78.4636 13994.9 PRESSURE: 476 -5033.02 -202.06 -69.984 -202.06 -5047.39 16.0029 -69.984 16.0029 -4699.62 GPRESSURE: 476 -5020.57 -206.582 -84.8909 -188.235 -5031.25 24.75 -55.908 24.8298 -4657.18 ENERGY: 476 2292.1034 3556.6653 5882.4774 14.2934 -83737.0478 -93.3747 0.0000 0.0000 0.0000 -72084.8831 0.0000 -72084.8831 -72084.8831 0.0000 -4926.6765 -4902.9999 329585.6008 -4926.6765 -4902.9999 LINE MINIMIZER BRACKET: DX 4.03961e-06 0.00019561 DU -0.000109307 1.31904 DUDX -208.93 78.4636 13994.9 LINE MINIMIZER REDUCING GRADIENT FROM 67427 TO 67.427 PRESSURE: 477 -5039.61 -207.624 -71.8429 -207.624 -5058.08 25.0175 -71.8429 25.0175 -4689.06 GPRESSURE: 477 -5014.73 -215.772 -82.4679 -197.245 -5033.5 30.4106 -55.1915 32.145 -4647.87 ENERGY: 477 2289.3317 3558.3487 5880.4280 14.5247 -83778.5480 -79.7337 0.0000 0.0000 0.0000 -72115.6487 0.0000 -72115.6487 -72115.6487 0.0000 -4928.9166 -4898.6991 329585.6008 -4928.9166 -4898.6991 PRESSURE: 478 -5053.25 -213.145 -73.4892 -213.145 -5075.79 34.0385 -73.4892 34.0385 -4685.5 GPRESSURE: 478 -5009.82 -224.935 -79.9332 -206.186 -5036.49 36.3678 -54.4151 39.7474 -4639.34 ENERGY: 478 2297.9825 3565.0393 5878.6845 15.0973 -83820.4048 -64.8394 0.0000 0.0000 0.0000 -72128.4405 0.0000 -72128.4405 -72128.4405 0.0000 -4938.1796 -4895.2193 329585.6008 -4938.1796 -4895.2193 PRESSURE: 479 -5100.7 -224.071 -76.5226 -224.071 -5131.96 52.3699 -76.5226 52.3699 -4699.27 GPRESSURE: 479 -5001.66 -243.169 -74.9287 -223.81 -5044.47 49.3528 -53.1035 55.9972 -4624.49 ENERGY: 479 2349.4698 3593.4420 5876.1262 17.2779 -83904.8461 -31.2304 0.0000 0.0000 0.0000 -72099.7606 0.0000 -72099.7606 -72099.7606 0.0000 -4977.3106 -4890.2074 329585.6008 -4977.3106 -4890.2074 LINE MINIMIZER BRACKET: DX 0.000589383 0.00117877 DU -12.7918 28.6799 DUDX -36858.7 -6286.17 54864.6 PRESSURE: 480 -5056.82 -214.269 -73.8585 -214.269 -5080.28 35.9039 -73.8585 35.9039 -4685.65 GPRESSURE: 480 -5008.82 -226.808 -79.459 -208.008 -5037.19 37.6397 -54.3077 41.352 -4637.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2301.1697 3567.0327 5878.3652 15.2573 -83829.0139 -61.6251 0.0000 0.0000 0.0000 -72128.8140 0.0000 -72128.8140 -72128.8140 0.0000 -4940.9152 -4894.5711 329585.6008 -4940.9152 -4894.5711 LINE MINIMIZER BRACKET: DX 0.000121011 0.00105775 DU -0.373501 29.0534 DUDX -6286.17 -10.043 54864.6 LINE MINIMIZER REDUCING GRADIENT FROM 75007.3 TO 75.0073 PRESSURE: 481 -5042.86 -198.339 -68.6735 -198.339 -5070.99 39.4202 -68.6735 39.4202 -4686.49 GPRESSURE: 481 -5009.05 -211.566 -72.2132 -194.256 -5044.79 38.7816 -51.8702 42.2393 -4654.7 ENERGY: 481 2289.8288 3569.0704 5876.2224 15.2076 -83865.5782 -43.7547 0.0000 0.0000 0.0000 -72159.0037 0.0000 -72159.0037 -72159.0037 0.0000 -4933.4471 -4902.8459 329585.6008 -4933.4471 -4902.8459 PRESSURE: 482 -5035.84 -182.393 -63.3992 -182.393 -5068.93 42.8569 -63.3992 42.8569 -4696.08 GPRESSURE: 482 -5009.75 -196.2 -65.0591 -180.358 -5053.12 39.9478 -49.5138 43.2305 -4673.49 ENERGY: 482 2291.8111 3576.4583 5874.3430 15.3512 -83902.4761 -24.6352 0.0000 0.0000 0.0000 -72169.1477 0.0000 -72169.1477 -72169.1477 0.0000 -4933.6146 -4912.1214 329585.6008 -4933.6146 -4912.1214 PRESSURE: 483 -5043.45 -151.037 -52.59 -151.037 -5086.85 49.7609 -52.59 49.7609 -4741.05 GPRESSURE: 483 -5013.35 -165.639 -51.0061 -152.729 -5072.37 42.6411 -45.047 45.8023 -4715.99 ENERGY: 483 2335.6418 3607.3548 5871.3780 16.2362 -83977.6009 17.4826 0.0000 0.0000 0.0000 -72129.5075 0.0000 -72129.5075 -72129.5075 0.0000 -4957.1173 -4933.9015 329585.6008 -4957.1173 -4933.9015 LINE MINIMIZER BRACKET: DX 0.000536017 0.00107203 DU -10.1439 39.6401 DUDX -37725.1 -408.649 74429.1 PRESSURE: 484 -5035.35 -179.278 -62.331 -179.278 -5069.42 43.5535 -62.331 43.5535 -4699.04 GPRESSURE: 484 -5010.03 -193.189 -63.6349 -177.636 -5054.91 40.2024 -49.0478 43.4597 -4677.46 ENERGY: 484 2293.8035 3578.5796 5873.9989 15.4035 -83909.9304 -20.6587 0.0000 0.0000 0.0000 -72168.8036 0.0000 -72168.8036 -72168.8036 0.0000 -4934.6027 -4914.1331 329585.6008 -4934.6027 -4914.1331 LINE MINIMIZER BRACKET: DX 0.000536017 0.000107203 DU -10.1439 0.3441 DUDX -37725.1 -408.649 7061.26 PRESSURE: 485 -5035.75 -182.085 -63.2809 -182.085 -5068.95 42.941 -63.2809 42.941 -4696.35 GPRESSURE: 485 -5009.76 -195.904 -64.9051 -180.089 -5053.28 39.9872 -49.4561 43.2675 -4673.88 ENERGY: 485 2291.9864 3576.6608 5874.3081 15.3561 -83903.2086 -24.2398 0.0000 0.0000 0.0000 -72169.1370 0.0000 -72169.1370 -72169.1370 0.0000 -4933.6853 -4912.3063 329585.6008 -4933.6853 -4912.3063 LINE MINIMIZER BRACKET: DX 0.000536017 1.07203e-05 DU -10.1439 0.0106373 DUDX -37725.1 -408.649 338.41 PRESSURE: 486 -5035.83 -182.346 -63.3813 -182.346 -5068.93 42.8661 -63.3813 42.8661 -4696.11 GPRESSURE: 486 -5009.75 -196.155 -65.0361 -180.316 -5053.15 39.95 -49.5047 43.2329 -4673.54 ENERGY: 486 2291.8363 3576.4877 5874.3379 15.3519 -83902.5827 -24.5775 0.0000 0.0000 0.0000 -72169.1464 0.0000 -72169.1464 -72169.1464 0.0000 -4933.6245 -4912.1482 329585.6008 -4933.6245 -4912.1482 LINE MINIMIZER BRACKET: DX 0.000536017 1.56359e-06 DU -10.1439 0.00124084 DUDX -37725.1 -408.649 -299.74 PRESSURE: 487 -5035.84 -182.393 -63.3992 -182.393 -5068.93 42.8569 -63.3992 42.8569 -4696.08 GPRESSURE: 487 -5009.75 -196.2 -65.0592 -180.358 -5053.12 39.9478 -49.5137 43.2306 -4673.49 ENERGY: 487 2291.8111 3576.4583 5874.3430 15.3512 -83902.4761 -24.6352 0.0000 0.0000 0.0000 -72169.1476 0.0000 -72169.1476 -72169.1476 0.0000 -4933.6146 -4912.1214 329585.6008 -4933.6146 -4912.1214 LINE MINIMIZER REDUCING GRADIENT FROM 76560.2 TO 76.5602 PRESSURE: 488 -5019.59 -188.348 -66.6443 -188.348 -5053.41 51.1165 -66.6443 51.1165 -4646.53 GPRESSURE: 488 -5013.97 -199.411 -70.1022 -183.961 -5056.64 49.3954 -57.7493 52.237 -4649.33 ENERGY: 488 2282.1038 3573.8347 5872.4729 14.8570 -83934.5023 -7.6360 0.0000 0.0000 0.0000 -72198.8699 0.0000 -72198.8699 -72198.8699 0.0000 -4906.5101 -4906.6456 329585.6008 -4906.5101 -4906.6456 PRESSURE: 489 -5010.42 -194.152 -69.6016 -194.152 -5045.13 59.4122 -69.6016 59.4122 -4605.91 GPRESSURE: 489 -5018.85 -202.58 -75.1671 -187.495 -5060.85 58.9452 -65.9754 61.3243 -4627.49 ENERGY: 489 2285.4914 3576.8031 5870.8696 14.6098 -83966.9589 10.5896 0.0000 0.0000 0.0000 -72208.5954 0.0000 -72208.5954 -72208.5954 0.0000 -4887.1543 -4902.3939 329585.6008 -4887.1543 -4902.3939 PRESSURE: 490 -5013.16 -205.673 -74.3045 -205.673 -5050.17 75.7633 -74.3045 75.7633 -4551.69 GPRESSURE: 490 -5030.38 -209.131 -85.0008 -194.682 -5071.2 78.0983 -82.0315 79.5074 -4590.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2331.6221 3599.4918 5868.4142 14.8003 -84033.2295 50.8319 0.0000 0.0000 0.0000 -72168.0693 0.0000 -72168.0693 -72168.0693 0.0000 -4871.6743 -4897.5055 329585.6008 -4871.6743 -4897.5055 LINE MINIMIZER BRACKET: DX 0.000518548 0.0010371 DU -9.72547 40.5261 DUDX -38029.5 498.404 77693.6 PRESSURE: 491 -5010.97 -193.564 -69.3293 -193.564 -5045.6 58.621 -69.3293 58.621 -4609.6 GPRESSURE: 491 -5018.28 -202.249 -74.6677 -187.133 -5060.35 58.0241 -65.1626 60.4554 -4629.6 ENERGY: 491 2284.5631 3576.2548 5871.0183 14.6238 -83963.6782 8.7111 0.0000 0.0000 0.0000 -72208.5071 0.0000 -72208.5071 -72208.5071 0.0000 -4888.7235 -4902.7443 329585.6008 -4888.7235 -4902.7443 LINE MINIMIZER BRACKET: DX 5.18548e-05 0.0010371 DU -0.0882655 40.5261 DUDX -3355.18 498.404 77693.6 PRESSURE: 492 -5010.47 -194.08 -69.5785 -194.08 -5045.17 59.318 -69.5785 59.318 -4606.32 GPRESSURE: 492 -5018.78 -202.537 -75.1181 -187.449 -5060.78 58.8366 -65.8914 61.2216 -4627.72 ENERGY: 492 2285.3797 3576.7382 5870.8863 14.6113 -83966.5794 10.3763 0.0000 0.0000 0.0000 -72208.5877 0.0000 -72208.5877 -72208.5877 0.0000 -4887.3190 -4902.4238 329585.6008 -4887.3190 -4902.4238 LINE MINIMIZER BRACKET: DX 5.87227e-06 0.0010371 DU -0.00771508 40.5261 DUDX 62.0062 498.404 77693.6 PRESSURE: 493 -5010.42 -194.152 -69.6016 -194.152 -5045.13 59.4122 -69.6016 59.4122 -4605.91 GPRESSURE: 493 -5018.85 -202.58 -75.167 -187.495 -5060.85 58.9452 -65.9755 61.3243 -4627.49 ENERGY: 493 2285.4914 3576.8031 5870.8696 14.6098 -83966.9589 10.5896 0.0000 0.0000 0.0000 -72208.5954 0.0000 -72208.5954 -72208.5954 0.0000 -4887.1543 -4902.3939 329585.6008 -4887.1543 -4902.3939 LINE MINIMIZER REDUCING GRADIENT FROM 68260.2 TO 68.2602 PRESSURE: 494 -5000.8 -189.897 -70.8205 -189.897 -5043.61 64.819 -70.8205 64.819 -4613.96 GPRESSURE: 494 -5005.21 -199.683 -78.5275 -184.15 -5052.97 64.5608 -71.5948 66.4512 -4628.79 ENERGY: 494 2281.1631 3574.8366 5869.0117 14.4169 -84002.7620 26.1747 0.0000 0.0000 0.0000 -72237.1589 0.0000 -72237.1589 -72237.1589 0.0000 -4886.1239 -4895.6560 329585.6008 -4886.1239 -4895.6560 PRESSURE: 495 -4997.5 -185.196 -71.9818 -185.196 -5047.75 70.26 -71.9818 70.26 -4629.1 GPRESSURE: 495 -4992.26 -196.574 -82.2317 -180.581 -5045.13 70.2636 -77.4866 71.6368 -4631.79 ENERGY: 495 2286.3032 3577.3894 5867.3303 14.3739 -84039.1019 42.9257 0.0000 0.0000 0.0000 -72250.7794 0.0000 -72250.7794 -72250.7794 0.0000 -4891.4511 -4889.7273 329585.6008 -4891.4511 -4889.7273 PRESSURE: 496 -5009.55 -174.401 -74.5654 -174.401 -5072.92 81.7206 -74.5654 81.7206 -4679.81 GPRESSURE: 496 -4968.1 -189.629 -91.1202 -172.698 -5029.42 82.3378 -90.556 82.7207 -4642.03 ENERGY: 496 2325.1985 3596.0912 5864.5251 14.7344 -84113.0948 80.0233 0.0000 0.0000 0.0000 -72232.5224 0.0000 -72232.5224 -72232.5224 0.0000 -4920.7583 -4879.8491 329585.6008 -4920.7583 -4879.8491 LINE MINIMIZER BRACKET: DX 0.000528163 0.00105633 DU -13.6204 18.257 DUDX -39962.6 -11497.7 45978.7 PRESSURE: 497 -4997.89 -183.188 -72.4817 -183.188 -5051.02 72.5063 -72.4817 72.5063 -4636.93 GPRESSURE: 497 -4987.22 -195.268 -83.8675 -179.085 -5042.04 72.6227 -79.9751 73.7988 -4633.27 ENERGY: 497 2291.0144 3579.6748 5866.7100 14.3984 -84053.7079 49.9486 0.0000 0.0000 0.0000 -72251.9618 0.0000 -72251.9618 -72251.9618 0.0000 -4895.2807 -4887.5071 329585.6008 -4895.2807 -4887.5071 LINE MINIMIZER BRACKET: DX 0.000210995 0.000845332 DU -1.18237 19.4394 DUDX -11497.7 -77.6898 45978.7 PRESSURE: 498 -4998.34 -182.351 -72.681 -182.351 -5052.52 73.4201 -72.681 73.4201 -4640.37 GPRESSURE: 498 -4985.24 -194.721 -84.5368 -178.464 -5040.74 73.5833 -80.9867 74.6823 -4633.91 ENERGY: 498 2293.3290 3580.7934 5866.4698 14.4149 -84059.5666 52.8159 0.0000 0.0000 0.0000 -72251.7438 0.0000 -72251.7438 -72251.7438 0.0000 -4897.0784 -4886.6309 329585.6008 -4897.0784 -4886.6309 LINE MINIMIZER BRACKET: DX 0.000210995 8.45332e-05 DU -1.18237 0.217961 DUDX -11497.7 -77.6898 4505.87 PRESSURE: 499 -4997.92 -183.118 -72.5027 -183.118 -5051.16 72.5965 -72.5027 72.5965 -4637.27 GPRESSURE: 499 -4987.02 -195.226 -83.9352 -179.037 -5041.91 72.7169 -80.0776 73.8861 -4633.33 ENERGY: 499 2291.2349 3579.7814 5866.6857 14.3999 -84054.2926 50.2339 0.0000 0.0000 0.0000 -72251.9567 0.0000 -72251.9567 -72251.9567 0.0000 -4895.4525 -4887.4179 329585.6008 -4895.4525 -4887.4179 LINE MINIMIZER BRACKET: DX 0.000210995 8.45332e-06 DU -1.18237 0.00502764 DUDX -11497.7 -77.6898 380.496 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 0.003 seconds, 3628.043 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, 3628.043 MB of memory in use PRESSURE: 500 -4997.89 -183.18 -72.483 -183.18 -5051.03 72.5141 -72.483 72.5141 -4636.97 GPRESSURE: 500 -4987.2 -195.263 -83.8733 -179.08 -5042.02 72.631 -79.9844 73.8066 -4633.28 TIMING: 500 CPU: 5.62728, 0.0103311/step Wall: 5.62728, 0.0103311/step, 0.0100441 hours remaining, 3628.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 2291.0364 3579.6854 5866.7075 14.3985 -84053.7678 49.9771 0.0000 0.0000 0.0000 -72251.9628 0.0000 -72251.9628 -72251.9628 0.0000 -4895.2993 -4887.4997 329585.6008 -4895.2993 -4887.4997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 LINE MINIMIZER BRACKET: DX 8.45332e-07 7.60799e-06 DU -0.00104327 0.00607091 DUDX -77.6898 -31.8369 380.496 LINE MINIMIZER REDUCING GRADIENT FROM 71264.5 TO 71.2645 PRESSURE: 501 -5001.19 -192.747 -74.8737 -192.747 -5051.29 76.185 -74.8737 76.185 -4635.6 GPRESSURE: 501 -4980.02 -203.025 -82.9407 -186.682 -5032.24 76.5277 -81.9851 77.2102 -4618.88 ENERGY: 501 2291.9093 3576.2599 5864.6150 14.3292 -84093.8051 66.2427 0.0000 0.0000 0.0000 -72280.4488 0.0000 -72280.4488 -72280.4488 0.0000 -4896.0258 -4877.0455 329585.6008 -4896.0258 -4877.0455 PRESSURE: 502 -5010.46 -202.181 -77.0279 -202.181 -5057.17 80.0748 -77.0279 80.0748 -4641.21 GPRESSURE: 502 -4973.28 -210.76 -82.0378 -194.223 -5022.67 80.7181 -84.0317 80.9306 -4606.06 ENERGY: 502 2302.4029 3576.6745 5862.6654 14.3840 -84134.3711 83.5803 0.0000 0.0000 0.0000 -72294.6639 0.0000 -72294.6639 -72294.6639 0.0000 -4902.9483 -4867.3369 329585.6008 -4902.9483 -4867.3369 PRESSURE: 503 -5046.55 -220.019 -80.9135 -220.019 -5086.61 87.6889 -80.9135 87.6889 -4673.48 GPRESSURE: 503 -4960.81 -225.501 -80.5896 -208.524 -5004.92 89.1213 -88.5262 88.5535 -4585.21 ENERGY: 503 2352.3976 3589.0119 5859.1945 14.8550 -84217.2963 121.5627 0.0000 0.0000 0.0000 -72280.2746 0.0000 -72280.2746 -72280.2746 0.0000 -4935.5468 -4850.3143 329585.6008 -4935.5468 -4850.3143 LINE MINIMIZER BRACKET: DX 0.000499816 0.000999632 DU -14.2151 14.3893 DUDX -42790.6 -14228.2 43248.5 PRESSURE: 504 -5017.17 -206.696 -78.1034 -206.696 -5062.33 81.9471 -78.1034 81.9471 -4646.61 GPRESSURE: 504 -4970 -214.469 -81.6968 -197.83 -5018.13 82.7541 -85.1541 82.7626 -4600.27 ENERGY: 504 2311.2093 3578.3087 5861.7496 14.4565 -84154.7455 92.6042 0.0000 0.0000 0.0000 -72296.4172 0.0000 -72296.4172 -72296.4172 0.0000 -4908.7036 -4862.7971 329585.6008 -4908.7036 -4862.7971 LINE MINIMIZER BRACKET: DX 0.000248455 0.000751177 DU -1.75322 16.1425 DUDX -14228.2 9.74084 43248.5 LINE MINIMIZER REDUCING GRADIENT FROM 69749.4 TO 69.7494 PRESSURE: 505 -5005.16 -213.038 -70.5573 -213.038 -5040.95 84.8818 -70.5573 84.8818 -4612.47 GPRESSURE: 505 -4969.33 -217.544 -73.7931 -199.152 -5010.75 88.3603 -81.4382 86.1255 -4573.62 ENERGY: 505 2308.6117 3573.7735 5859.5781 14.4246 -84188.1253 108.0143 0.0000 0.0000 0.0000 -72323.7231 0.0000 -72323.7231 -72323.7231 0.0000 -4886.1937 -4851.2328 329585.6008 -4886.1937 -4851.2328 PRESSURE: 506 -4999.21 -219.004 -62.6966 -219.004 -5025.21 87.6313 -62.6966 87.6313 -4584.7 GPRESSURE: 506 -4969.43 -220.27 -65.866 -200.084 -5003.81 93.8935 -77.7028 89.4275 -4548.26 ENERGY: 506 2315.5641 3572.9830 5857.5930 14.4836 -84222.0532 124.3962 0.0000 0.0000 0.0000 -72337.0332 0.0000 -72337.0332 -72337.0332 0.0000 -4869.7086 -4840.5026 329585.6008 -4869.7086 -4840.5026 PRESSURE: 507 -5004.86 -230.615 -46.0584 -230.615 -5010.78 92.7481 -46.0584 92.7481 -4547.77 GPRESSURE: 507 -4971.32 -225.465 -49.9402 -201.557 -4991.36 104.93 -70.1281 96.06 -4500.97 ENERGY: 507 2357.9202 3582.6974 5854.1838 14.8674 -84291.3583 160.1773 0.0000 0.0000 0.0000 -72321.5121 0.0000 -72321.5121 -72321.5121 0.0000 -4854.4745 -4821.2202 329585.6008 -4854.4745 -4821.2202 LINE MINIMIZER BRACKET: DX 0.00049139 0.000982779 DU -13.3101 15.5211 DUDX -41179.7 -12651.7 44378.3 PRESSURE: 508 -4998.45 -221.641 -59.1054 -221.641 -5020.08 88.7871 -59.1054 88.7871 -4574.33 GPRESSURE: 508 -4969.65 -221.47 -62.3417 -200.472 -5000.93 96.3248 -76.0369 90.8713 -4537.34 ENERGY: 508 2321.7109 3573.8389 5856.7701 14.5387 -84237.3026 132.0011 0.0000 0.0000 0.0000 -72338.4429 0.0000 -72338.4429 -72338.4429 0.0000 -4864.2850 -4835.9707 329585.6008 -4864.2850 -4835.9707 LINE MINIMIZER BRACKET: DX 0.000218561 0.000764218 DU -1.40971 16.9308 DUDX -12651.7 30.2348 44378.3 LINE MINIMIZER REDUCING GRADIENT FROM 82857.8 TO 82.8578 PRESSURE: 509 -4959.5 -216.154 -67.8258 -216.154 -4984.01 90.26 -67.8258 90.26 -4559.1 GPRESSURE: 509 -4944.02 -216.77 -71.0679 -195.812 -4978.82 99.4036 -86.1298 91.3742 -4529.77 ENERGY: 509 2314.6872 3569.7792 5854.5885 14.6149 -84272.2473 150.2076 0.0000 0.0000 0.0000 -72368.3700 0.0000 -72368.3700 -72368.3700 0.0000 -4834.2007 -4817.5384 329585.6008 -4834.2007 -4817.5384 PRESSURE: 510 -4926.91 -210.764 -76.1976 -210.764 -4953.85 91.8527 -76.1976 91.8527 -4550.03 GPRESSURE: 510 -4918.95 -212.179 -79.5936 -191.287 -4956.85 102.687 -96.0807 92.1132 -4522.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2315.9407 3569.7534 5852.6314 14.8559 -84307.6652 169.5492 0.0000 0.0000 0.0000 -72384.9347 0.0000 -72384.9347 -72384.9347 0.0000 -4810.2624 -4799.5803 329585.6008 -4810.2624 -4799.5803 PRESSURE: 511 -4881.53 -200.718 -92.2913 -200.718 -4911.72 95.1124 -92.2913 95.1124 -4550.85 GPRESSURE: 511 -4871.18 -203.731 -96.3585 -183.026 -4913.75 109.623 -115.9 94.024 -4511.94 ENERGY: 511 2343.3243 3581.7984 5849.4254 15.8577 -84380.4888 211.7702 0.0000 0.0000 0.0000 -72378.3128 0.0000 -72378.3128 -72378.3128 0.0000 -4781.3672 -4765.6220 329585.6008 -4781.3672 -4765.6220 LINE MINIMIZER BRACKET: DX 0.000439754 0.000879508 DU -16.5647 6.6219 DUDX -52866.5 -22777.5 37847.6 PRESSURE: 512 -4906.92 -206.874 -82.4391 -206.874 -4935.17 93.0254 -82.4391 93.0254 -4547.33 GPRESSURE: 512 -4900.78 -208.893 -86.0361 -188.058 -4940.54 105.188 -103.645 92.724 -4518.34 ENERGY: 512 2322.3350 3572.3890 5851.3141 15.1492 -84334.7453 184.8518 0.0000 0.0000 0.0000 -72388.7062 0.0000 -72388.7062 -72388.7062 0.0000 -4796.4746 -4786.5552 329585.6008 -4796.4746 -4786.5552 LINE MINIMIZER BRACKET: DX 0.000330506 0.000549003 DU -3.77151 10.3934 DUDX -22777.5 -72.8893 37847.6 LINE MINIMIZER REDUCING GRADIENT FROM 88778.4 TO 88.7784 PRESSURE: 513 -4924.71 -206.803 -82.7342 -206.803 -4939.91 94.0842 -82.7342 94.0842 -4532.98 GPRESSURE: 513 -4909.83 -211.32 -82.7055 -192.313 -4932.52 103.181 -99.1374 88.6998 -4504.68 ENERGY: 513 2318.7294 3573.7958 5849.3869 15.0936 -84381.1961 206.3047 0.0000 0.0000 0.0000 -72417.8857 0.0000 -72417.8857 -72417.8857 0.0000 -4799.1997 -4782.3429 329585.6008 -4799.1997 -4782.3429 PRESSURE: 514 -4949.57 -206.568 -82.9581 -206.568 -4951.37 95.3464 -82.9581 95.3464 -4525.57 GPRESSURE: 514 -4919.99 -213.635 -79.5954 -196.49 -4925.13 101.602 -94.8897 85.0796 -4492 ENERGY: 514 2326.6373 3578.9694 5847.6381 15.2722 -84428.3266 228.9020 0.0000 0.0000 0.0000 -72430.9076 0.0000 -72430.9076 -72430.9076 0.0000 -4808.8366 -4779.0430 329585.6008 -4808.8366 -4779.0430 PRESSURE: 515 -5020.72 -205.627 -82.6709 -205.627 -4993.78 98.5447 -82.6709 98.5447 -4531.64 GPRESSURE: 515 -4943.79 -217.897 -73.4198 -204.602 -4911.45 99.8101 -86.5947 79.1521 -4469.64 ENERGY: 515 2377.1182 3600.6187 5844.6652 16.3509 -84524.6871 277.7559 0.0000 0.0000 0.0000 -72408.1783 0.0000 -72408.1783 -72408.1783 0.0000 -4848.7155 -4774.9573 329585.6008 -4848.7155 -4774.9573 LINE MINIMIZER BRACKET: DX 0.000419733 0.000839467 DU -13.0219 22.7293 DUDX -50413.4 -11866.3 65938 PRESSURE: 516 -4958.62 -206.455 -82.9769 -206.455 -4956.18 95.7925 -82.9769 95.7925 -4524.7 GPRESSURE: 516 -4923.38 -214.311 -78.6544 -197.74 -4922.99 101.226 -93.6097 84.0798 -4488.34 ENERGY: 516 2331.3397 3581.2947 5847.1403 15.3738 -84442.8452 236.0234 0.0000 0.0000 0.0000 -72431.6732 0.0000 -72431.6732 -72431.6732 0.0000 -4813.1659 -4778.2352 329585.6008 -4813.1659 -4778.2352 LINE MINIMIZER BRACKET: DX 0.0001279 0.000711567 DU -0.765618 23.4949 DUDX -11866.3 -79.9646 65938 LINE MINIMIZER REDUCING GRADIENT FROM 77622.7 TO 77.6227 PRESSURE: 517 -4952.52 -205.731 -79.7206 -205.731 -4975.63 99.5988 -79.7206 99.5988 -4525.38 GPRESSURE: 517 -4902.64 -213.786 -71.1679 -197.596 -4924.6 103.249 -83.9247 84.0992 -4478.99 ENERGY: 517 2329.9060 3584.8229 5845.3825 15.2215 -84491.4905 257.3377 0.0000 0.0000 0.0000 -72458.8200 0.0000 -72458.8200 -72458.8200 0.0000 -4817.8423 -4768.7434 329585.6008 -4817.8423 -4768.7434 PRESSURE: 518 -4952.44 -204.793 -76.1773 -204.793 -5001 103.458 -76.1773 103.458 -4532.08 GPRESSURE: 518 -4882.7 -213.092 -63.5927 -197.312 -4926.9 105.56 -74.1572 84.3775 -4470.65 ENERGY: 518 2338.5499 3591.5389 5843.7371 15.2492 -84540.7247 279.5635 0.0000 0.0000 0.0000 -72472.0860 0.0000 -72472.0860 -72472.0860 0.0000 -4828.5058 -4760.0838 329585.6008 -4828.5058 -4760.0838 PRESSURE: 519 -4970.11 -202.384 -68.7578 -202.384 -5068.85 110.973 -68.7578 110.973 -4563.89 GPRESSURE: 519 -4844.9 -211.207 -48.7062 -196.351 -4932.71 110.766 -54.8221 85.4095 -4457.35 ENERGY: 519 2386.2263 3614.4972 5840.7510 15.8591 -84640.9833 326.9904 0.0000 0.0000 0.0000 -72456.6594 0.0000 -72456.6594 -72456.6594 0.0000 -4867.6170 -4744.9879 329585.6008 -4867.6170 -4744.9879 LINE MINIMIZER BRACKET: DX 0.0004397 0.0008794 DU -13.266 15.4266 DUDX -46112.5 -14442.6 49553 PRESSURE: 520 -4954.34 -204.284 -74.5444 -204.284 -5014.32 105.126 -74.5444 105.126 -4537.01 GPRESSURE: 520 -4873.91 -212.707 -60.208 -197.113 -4928.07 106.614 -69.7718 84.499 -4467.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2345.7653 3595.6138 5843.0285 15.3217 -84563.1066 289.9133 0.0000 0.0000 0.0000 -72473.4641 0.0000 -72473.4641 -72473.4641 0.0000 -4835.2199 -4756.3777 329585.6008 -4835.2199 -4756.3777 LINE MINIMIZER BRACKET: DX 0.000198544 0.000680856 DU -1.37809 16.8047 DUDX -14442.6 -77.2587 49553 LINE MINIMIZER REDUCING GRADIENT FROM 88764.5 TO 88.7645 PRESSURE: 521 -4947.97 -206.908 -80.8836 -206.908 -4998.47 103.344 -80.8836 103.344 -4543.94 GPRESSURE: 521 -4868.94 -215.63 -67.9727 -201.744 -4914.57 107.338 -76.2377 85.128 -4473.74 ENERGY: 521 2340.3479 3598.1523 5841.0368 14.9469 -84611.7075 311.4048 0.0000 0.0000 0.0000 -72505.8188 0.0000 -72505.8188 -72505.8188 0.0000 -4830.1282 -4752.4183 329585.6008 -4830.1282 -4752.4183 PRESSURE: 522 -4946.98 -209.646 -87.0129 -209.646 -4987.78 101.354 -87.0129 101.354 -4556.31 GPRESSURE: 522 -4863.88 -218.615 -75.6507 -206.52 -4900.66 108.118 -82.5913 85.8077 -4480.73 ENERGY: 522 2339.0162 3602.6579 5839.1597 14.7150 -84660.8112 333.8120 0.0000 0.0000 0.0000 -72531.4504 0.0000 -72531.4504 -72531.4504 0.0000 -4830.3568 -4748.4240 329585.6008 -4830.3568 -4748.4240 PRESSURE: 523 -4960.76 -214.834 -98.5824 -214.834 -4982.14 96.7961 -98.5824 96.7961 -4597.06 GPRESSURE: 523 -4853.04 -224.059 -90.6147 -215.869 -4871.72 109.933 -94.8698 87.4156 -4495.52 ENERGY: 523 2348.6752 3617.5770 5835.7559 14.6828 -84760.6252 381.6428 0.0000 0.0000 0.0000 -72562.2915 0.0000 -72562.2915 -72562.2915 0.0000 -4846.6524 -4740.0893 329585.6008 -4846.6524 -4740.0893 PRESSURE: 524 -5052.32 -224.274 -119.011 -224.274 -5031.81 84.935 -119.011 84.935 -4742.55 GPRESSURE: 524 -4828.16 -232.376 -118.443 -233.452 -4805.54 114.834 -117.244 91.6851 -4528.13 ENERGY: 524 2418.4248 3671.0840 5830.3357 16.3609 -84968.0840 491.7616 0.0000 0.0000 0.0000 -72540.1172 0.0000 -72540.1172 -72540.1172 0.0000 -4942.2288 -4720.6104 329585.6008 -4942.2288 -4720.6104 LINE MINIMIZER BRACKET: DX 0.000801814 0.00160363 DU -30.8411 22.1743 DUDX -55697.9 -21709.8 50687.2 PRESSURE: 525 -4979.75 -217.914 -105.206 -217.914 -4988.98 93.5492 -105.206 93.5492 -4632.55 GPRESSURE: 525 -4846.05 -227.075 -99.4397 -221.497 -4853.11 111.193 -102.049 88.5146 -4505.17 ENERGY: 525 2362.7498 3630.5711 5833.9073 14.9480 -84822.8938 413.0581 0.0000 0.0000 0.0000 -72567.6596 0.0000 -72567.6596 -72567.6596 0.0000 -4867.0948 -4734.7787 329585.6008 -4867.0948 -4734.7787 LINE MINIMIZER BRACKET: DX 0.000489828 0.0011138 DU -5.36808 27.5424 DUDX -21709.8 -324.01 50687.2 PRESSURE: 526 -4985.25 -218.578 -106.685 -218.578 -4991.6 92.7686 -106.685 92.7686 -4641.75 GPRESSURE: 526 -4844.48 -227.698 -101.433 -222.744 -4848.74 111.512 -103.666 88.7883 -4507.45 ENERGY: 526 2366.8265 3633.9367 5833.5111 15.0386 -84837.2184 420.4555 0.0000 0.0000 0.0000 -72567.4500 0.0000 -72567.4500 -72567.4500 0.0000 -4872.8685 -4733.5539 329585.6008 -4872.8685 -4733.5539 LINE MINIMIZER BRACKET: DX 0.000489828 0.00011138 DU -5.36808 0.209547 DUDX -21709.8 -324.01 4617.76 PRESSURE: 527 -4980.28 -217.97 -105.363 -217.97 -4989.25 93.4798 -105.363 93.4798 -4633.45 GPRESSURE: 527 -4845.89 -227.128 -99.6487 -221.611 -4852.7 111.233 -102.22 88.5504 -4505.4 ENERGY: 527 2363.1428 3630.9008 5833.8673 14.9565 -84824.3303 413.7935 0.0000 0.0000 0.0000 -72567.6695 0.0000 -72567.6695 -72567.6695 0.0000 -4867.6615 -4734.6648 329585.6008 -4867.6615 -4734.6648 LINE MINIMIZER BRACKET: DX 1.1138e-05 0.000100242 DU -0.00992388 0.219471 DUDX -324.01 168.795 4617.76 PRESSURE: 528 -4980.22 -217.969 -105.346 -217.969 -4989.21 93.4861 -105.346 93.4861 -4633.36 GPRESSURE: 528 -4845.9 -227.127 -99.6264 -221.604 -4852.73 111.228 -102.202 88.5458 -4505.38 ENERGY: 528 2363.1033 3630.8677 5833.8712 14.9557 -84824.1803 413.7199 0.0000 0.0000 0.0000 -72567.6624 0.0000 -72567.6624 -72567.6624 0.0000 -4867.5971 -4734.6686 329585.6008 -4867.5971 -4734.6686 LINE MINIMIZER BRACKET: DX 1.1138e-06 0.000100242 DU -0.00714397 0.219471 DUDX 119.462 168.795 4617.76 PRESSURE: 529 -4980.28 -217.97 -105.363 -217.97 -4989.25 93.4798 -105.363 93.4798 -4633.45 GPRESSURE: 529 -4845.89 -227.128 -99.6487 -221.611 -4852.7 111.233 -102.22 88.5504 -4505.4 ENERGY: 529 2363.1428 3630.9008 5833.8673 14.9565 -84824.3303 413.7935 0.0000 0.0000 0.0000 -72567.6695 0.0000 -72567.6695 -72567.6695 0.0000 -4867.6615 -4734.6648 329585.6008 -4867.6615 -4734.6648 LINE MINIMIZER REDUCING GRADIENT FROM 157139 TO 157.139 PRESSURE: 530 -4927.5 -201.016 -99.206 -201.016 -4940.16 104.854 -99.206 104.854 -4503.59 GPRESSURE: 530 -4825.38 -206.948 -98.9106 -211.746 -4838.53 122.062 -103.175 102.012 -4421.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2354.9165 3625.6198 5829.2138 14.4229 -84941.7874 477.0686 0.0000 0.0000 0.0000 -72640.5456 0.0000 -72640.5456 -72640.5456 0.0000 -4790.4173 -4695.1331 329585.6008 -4790.4173 -4695.1331 PRESSURE: 531 -4911.37 -183.818 -91.2354 -183.818 -4930.05 113.278 -91.2354 113.278 -4418.4 GPRESSURE: 531 -4803.44 -185.931 -96.7263 -201.375 -4823.89 131.838 -102.872 114.205 -4346.52 ENERGY: 531 2400.5529 3637.0272 5825.1248 14.4438 -85063.1721 548.3634 0.0000 0.0000 0.0000 -72637.6600 0.0000 -72637.6600 -72637.6600 0.0000 -4753.2748 -4657.9506 329585.6008 -4753.2748 -4657.9506 LINE MINIMIZER BRACKET: DX 0.000700639 0.000700639 DU -72.8762 2.88566 DUDX -157139 -50146.1 59121.6 PRESSURE: 532 -4915.36 -193.073 -95.8419 -193.073 -4930.63 109.058 -95.8419 109.058 -4458.58 GPRESSURE: 532 -4815.31 -197.32 -98.187 -206.989 -4831.83 126.644 -103.289 107.737 -4385.65 ENERGY: 532 2369.2606 3628.8388 5827.2560 14.3679 -84997.2581 508.9319 0.0000 0.0000 0.0000 -72648.6029 0.0000 -72648.6029 -72648.6029 0.0000 -4768.1909 -4677.5977 329585.6008 -4768.1909 -4677.5977 LINE MINIMIZER BRACKET: DX 0.000323731 0.000376908 DU -8.0572 10.9429 DUDX -50146.1 -16.7017 59121.6 LINE MINIMIZER REDUCING GRADIENT FROM 167374 TO 167.374 PRESSURE: 533 -4858.38 -195.74 -95.2442 -195.74 -4876.38 111.881 -95.2442 111.881 -4465.41 GPRESSURE: 533 -4789.65 -194.768 -94.2135 -204.012 -4812.04 129.497 -99.2502 111.378 -4408.87 ENERGY: 533 2353.1312 3623.3047 5824.7401 14.3702 -85052.3861 540.6748 0.0000 0.0000 0.0000 -72696.1650 0.0000 -72696.1650 -72696.1650 0.0000 -4733.3890 -4670.1852 329585.6008 -4733.3890 -4670.1852 PRESSURE: 534 -4811.77 -198.646 -94.509 -198.646 -4832.63 114.67 -94.509 114.67 -4483.93 GPRESSURE: 534 -4763.74 -192.362 -90.1477 -201.203 -4791.87 132.684 -95.1312 115.385 -4433.89 ENERGY: 534 2350.0414 3622.2817 5822.4363 14.5680 -85108.4134 574.5108 0.0000 0.0000 0.0000 -72724.5753 0.0000 -72724.5753 -72724.5753 0.0000 -4709.4420 -4663.1673 329585.6008 -4709.4420 -4663.1673 PRESSURE: 535 -4749.79 -205.377 -92.6966 -205.377 -4776.33 119.723 -92.6966 119.723 -4555.17 GPRESSURE: 535 -4711.13 -188.168 -81.7058 -196.284 -4749.96 139.728 -86.5868 124.132 -4488.44 ENERGY: 535 2382.8931 3633.8260 5818.4828 15.5559 -85223.3989 649.1778 0.0000 0.0000 0.0000 -72723.4633 0.0000 -72723.4633 -72723.4633 0.0000 -4693.7637 -4649.8449 329585.6008 -4693.7637 -4649.8449 LINE MINIMIZER BRACKET: DX 0.000340019 0.000680038 DU -28.4103 1.11197 DUDX -111533 -55294.7 59089.7 PRESSURE: 536 -4776.39 -201.683 -93.646 -201.683 -4800.07 117.066 -93.646 117.066 -4512.81 GPRESSURE: 536 -4738.27 -190.138 -86.0692 -198.616 -4771.76 135.84 -90.993 119.367 -4459.63 ENERGY: 536 2359.4934 3625.6204 5820.4058 14.9486 -85163.6855 609.5433 0.0000 0.0000 0.0000 -72733.6741 0.0000 -72733.6741 -72733.6741 0.0000 -4696.4228 -4656.5527 329585.6008 -4696.4228 -4656.5527 LINE MINIMIZER BRACKET: DX 0.000330253 0.000349785 DU -9.09884 10.2108 DUDX -55294.7 -118.841 59089.7 LINE MINIMIZER REDUCING GRADIENT FROM 112916 TO 112.916 PRESSURE: 537 -4742.03 -209.008 -95.8708 -209.008 -4753.92 113.463 -95.8708 113.463 -4467.81 GPRESSURE: 537 -4719.93 -196.011 -89.7681 -200.619 -4741.61 133.415 -93.1212 122.239 -4425.52 ENERGY: 537 2352.7846 3618.7763 5818.3325 14.7003 -85208.2380 631.6261 0.0000 0.0000 0.0000 -72772.0182 0.0000 -72772.0182 -72772.0182 0.0000 -4654.5864 -4629.0218 329585.6008 -4654.5864 -4629.0218 PRESSURE: 538 -4715.04 -216.461 -97.5303 -216.461 -4715.88 109.733 -97.5303 109.733 -4431.09 GPRESSURE: 538 -4701.56 -201.897 -93.0946 -202.769 -4711.77 131.174 -94.8943 125.284 -4392.56 ENERGY: 538 2356.1463 3615.8154 5816.4195 14.6355 -85253.3506 655.1800 0.0000 0.0000 0.0000 -72795.1538 0.0000 -72795.1538 -72795.1538 0.0000 -4620.6674 -4601.9668 329585.6008 -4620.6674 -4601.9668 PRESSURE: 539 -4682.97 -231.455 -100.182 -231.455 -4663.66 101.957 -100.182 101.957 -4381.62 GPRESSURE: 539 -4664.51 -213.424 -99.6182 -207.179 -4652.61 127.332 -98.3664 131.934 -4329.31 ENERGY: 539 2392.7359 3621.6499 5813.0844 15.0356 -85345.0502 706.9709 0.0000 0.0000 0.0000 -72795.5735 0.0000 -72795.5735 -72795.5735 0.0000 -4576.0823 -4548.8107 329585.6008 -4576.0823 -4548.8107 PRESSURE: 540 -4705.14 -262.352 -102.218 -262.352 -4651.99 85.1612 -102.218 85.1612 -4377.27 GPRESSURE: 540 -4586.96 -236.278 -111.302 -216.967 -4533.61 121.96 -104.265 147.232 -4211.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2583.9860 3681.0287 5808.4235 17.8255 -85534.6268 831.6194 0.0000 0.0000 0.0000 -72611.7436 0.0000 -72611.7436 -72611.7436 0.0000 -4578.1338 -4444.1559 329585.6008 -4578.1338 -4444.1559 LINE MINIMIZER BRACKET: DX 0.000813112 0.00162622 DU -0.419683 183.83 DUDX -37937.7 37173.5 189777 PRESSURE: 541 -4695.02 -224.032 -99.0482 -224.032 -4685.33 105.845 -99.0482 105.845 -4402.03 GPRESSURE: 541 -4682.74 -207.761 -96.4878 -204.969 -4681.59 129.123 -96.729 128.573 -4360.08 ENERGY: 541 2369.7393 3616.8049 5814.6465 14.7517 -85299.5042 680.6252 0.0000 0.0000 0.0000 -72802.9366 0.0000 -72802.9366 -72802.9366 0.0000 -4594.1257 -4574.8035 329585.6008 -4594.1257 -4574.8035 LINE MINIMIZER BRACKET: DX 0.000412124 0.000400988 DU -7.78281 7.36313 DUDX -37937.7 85.7446 37173.5 LINE MINIMIZER REDUCING GRADIENT FROM 109109 TO 109.109 PRESSURE: 542 -4667.55 -217.844 -94.7486 -217.844 -4683.3 110.934 -94.7486 110.934 -4387.79 GPRESSURE: 542 -4656.09 -207.76 -97.0594 -201 -4669.89 124.159 -91.5695 132.865 -4355.89 ENERGY: 542 2372.3491 3606.4063 5810.7164 14.5598 -85388.0184 724.3197 0.0000 0.0000 0.0000 -72859.6671 0.0000 -72859.6671 -72859.6671 0.0000 -4579.5463 -4560.6263 329585.6008 -4579.5463 -4560.6263 PRESSURE: 543 -4671.09 -212.104 -88.1991 -212.104 -4712.6 116.965 -88.1991 116.965 -4402.86 GPRESSURE: 543 -4631.61 -208.302 -95.523 -197.917 -4660.97 121.441 -84.3724 139.275 -4354.77 ENERGY: 543 2416.1128 3611.5765 5807.5101 14.9254 -85478.3115 773.5768 0.0000 0.0000 0.0000 -72854.6099 0.0000 -72854.6099 -72854.6099 0.0000 -4595.5189 -4549.1185 329585.6008 -4595.5189 -4549.1185 LINE MINIMIZER BRACKET: DX 0.000800437 0.000800437 DU -56.7305 5.05724 DUDX -109109 -32369.3 45307.3 PRESSURE: 544 -4665.3 -215.365 -92.292 -215.365 -4691.76 113.322 -92.292 113.322 -4390.63 GPRESSURE: 544 -4645.63 -207.902 -96.6775 -199.586 -4665.83 122.737 -88.8191 135.28 -4355.16 ENERGY: 544 2385.6198 3606.6802 5809.2878 14.6458 -85425.6076 744.2285 0.0000 0.0000 0.0000 -72865.1456 0.0000 -72865.1456 -72865.1456 0.0000 -4582.5646 -4555.5394 329585.6008 -4582.5646 -4555.5394 LINE MINIMIZER BRACKET: DX 0.000334858 0.000465579 DU -5.47851 10.5357 DUDX -32369.3 -11.7687 45307.3 LINE MINIMIZER REDUCING GRADIENT FROM 119334 TO 119.334 PRESSURE: 545 -4672.52 -211.292 -88.9589 -211.292 -4694.8 110.938 -88.9589 110.938 -4407.93 GPRESSURE: 545 -4650.64 -204.662 -92.8323 -194.898 -4666.7 112.903 -83.6724 128.908 -4371.71 ENERGY: 545 2378.7652 3601.9258 5807.5101 14.4857 -85467.9650 764.2714 0.0000 0.0000 0.0000 -72901.0069 0.0000 -72901.0069 -72901.0069 0.0000 -4591.7493 -4563.0164 329585.6008 -4591.7493 -4563.0164 PRESSURE: 546 -4688.67 -207.202 -85.5151 -207.202 -4706.97 108.482 -85.5151 108.482 -4433.42 GPRESSURE: 546 -4656.81 -201.435 -88.8821 -190.31 -4668.87 103.305 -78.3921 122.726 -4389.11 ENERGY: 546 2384.4982 3601.4174 5805.9197 14.4323 -85510.8890 785.6979 0.0000 0.0000 0.0000 -72918.9235 0.0000 -72918.9235 -72918.9235 0.0000 -4609.6879 -4571.5944 329585.6008 -4609.6879 -4571.5944 PRESSURE: 547 -4746.3 -198.623 -78.6332 -198.623 -4758.22 104.248 -78.6332 104.248 -4509.05 GPRESSURE: 547 -4670.98 -194.664 -81.0112 -180.991 -4676.66 85.6131 -67.8099 111.826 -4426.53 ENERGY: 547 2433.8914 3613.1891 5803.2875 14.6523 -85598.0281 832.8994 0.0000 0.0000 0.0000 -72900.1084 0.0000 -72900.1084 -72900.1084 0.0000 -4671.1905 -4591.3921 329585.6008 -4671.1905 -4591.3921 LINE MINIMIZER BRACKET: DX 0.000375886 0.000751773 DU -17.9166 18.8151 DUDX -71478.4 -23400 73699.9 PRESSURE: 548 -4699.41 -205.196 -83.9121 -205.196 -4716.1 107.4 -83.9121 107.4 -4448.6 GPRESSURE: 548 -4659.92 -199.855 -87.0373 -188.092 -4670.36 98.8722 -75.8997 119.938 -4397.75 ENERGY: 548 2391.7891 3602.6971 5805.2174 14.4453 -85531.7394 796.5607 0.0000 0.0000 0.0000 -72921.0299 0.0000 -72921.0299 -72921.0299 0.0000 -4621.3723 -4576.0117 329585.6008 -4621.3723 -4576.0117 LINE MINIMIZER BRACKET: DX 0.000181627 0.000570146 DU -2.10643 20.9215 DUDX -23400 -67.408 73699.9 LINE MINIMIZER REDUCING GRADIENT FROM 112643 TO 112.643 PRESSURE: 549 -4699.01 -202.294 -88.7601 -202.294 -4702.25 113.445 -88.7601 113.445 -4421.98 GPRESSURE: 549 -4659.21 -196.283 -89.5471 -183.649 -4662.29 100.238 -82.0456 124.217 -4376.38 ENERGY: 549 2382.2688 3598.6747 5803.9265 14.2046 -85566.8030 810.8010 0.0000 0.0000 0.0000 -72956.9273 0.0000 -72956.9273 -72956.9273 0.0000 -4607.7441 -4565.9584 329585.6008 -4607.7441 -4565.9584 PRESSURE: 550 -4706.01 -199.186 -93.178 -199.186 -4696.66 119.236 -93.178 119.236 -4403.14 GPRESSURE: 550 -4658.35 -192.523 -91.7357 -179.059 -4654.71 101.564 -87.8645 128.452 -4355.75 TIMING: 550 CPU: 6.13721, 0.0101987/step Wall: 6.13721, 0.0101987/step, 0.00977378 hours remaining, 3628.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 2381.9843 3598.2673 5802.8019 14.0771 -85602.3201 826.4952 0.0000 0.0000 0.0000 -72978.6942 0.0000 -72978.6942 -72978.6942 0.0000 -4601.9346 -4556.2680 329585.6008 -4601.9346 -4556.2680 PRESSURE: 551 -4742.87 -192.349 -101.004 -192.349 -4709.5 130.884 -101.004 130.884 -4388.87 GPRESSURE: 551 -4656.8 -184.457 -95.3695 -169.453 -4640.26 104.869 -98.8015 137.593 -4316.69 ENERGY: 551 2409.1168 3608.2740 5801.0447 14.1590 -85674.7884 862.3747 0.0000 0.0000 0.0000 -72979.8192 0.0000 -72979.8192 -72979.8192 0.0000 -4613.7433 -4537.9156 329585.6008 -4613.7433 -4537.9156 PRESSURE: 552 -4904.52 -176.262 -112.828 -176.262 -4830.86 154.302 -112.828 154.302 -4451.41 GPRESSURE: 552 -4650.3 -166.245 -99.8311 -148.677 -4613.74 113.494 -117.958 158.085 -4244.9 ENERGY: 552 2575.0310 3671.3738 5799.4439 15.6574 -85824.5424 953.4094 0.0000 0.0000 0.0000 -72809.6269 0.0000 -72809.6269 -72809.6269 0.0000 -4728.9291 -4502.9762 329585.6008 -4728.9291 -4502.9762 LINE MINIMIZER BRACKET: DX 0.000762788 0.00152558 DU -1.12496 170.192 DUDX -38494.5 35964.9 187706 PRESSURE: 553 -4721.46 -195.657 -97.3553 -195.657 -4699.34 125.348 -97.3553 125.348 -4391.83 GPRESSURE: 553 -4657.62 -188.343 -93.6861 -174.061 -4647.09 103.25 -93.6083 133.165 -4335.08 ENERGY: 553 2391.4716 3601.6691 5801.8073 14.0638 -85639.7661 844.3815 0.0000 0.0000 0.0000 -72986.3727 0.0000 -72986.3727 -72986.3727 0.0000 -4604.2108 -4546.5956 329585.6008 -4604.2108 -4546.5956 LINE MINIMIZER BRACKET: DX 0.000396418 0.00036637 DU -7.67848 6.55352 DUDX -38494.5 135.157 35964.9 PRESSURE: 554 -4719.5 -196.019 -96.9302 -196.019 -4698.64 124.735 -96.9302 124.735 -4392.55 GPRESSURE: 554 -4657.65 -188.769 -93.4792 -174.565 -4647.79 103.072 -93.023 132.682 -4337.08 ENERGY: 554 2390.0739 3601.1537 5801.8988 14.0597 -85635.9642 842.5196 0.0000 0.0000 0.0000 -72986.2584 0.0000 -72986.2584 -72986.2584 0.0000 -4603.5640 -4547.5066 329585.6008 -4603.5640 -4547.5066 LINE MINIMIZER BRACKET: DX 3.96418e-05 0.00036637 DU -0.114244 6.55352 DUDX -3733.43 135.157 35964.9 PRESSURE: 555 -4721.24 -195.688 -97.3256 -195.688 -4699.27 125.28 -97.3256 125.28 -4391.89 GPRESSURE: 555 -4657.61 -188.38 -93.6785 -174.106 -4647.16 103.226 -93.5628 133.11 -4335.27 ENERGY: 555 2391.3273 3601.6158 5801.8164 14.0634 -85639.3783 844.1946 0.0000 0.0000 0.0000 -72986.3608 0.0000 -72986.3608 -72986.3608 0.0000 -4604.1338 -4546.6779 329585.6008 -4604.1338 -4546.6779 LINE MINIMIZER BRACKET: DX 3.96418e-06 0.00036637 DU -0.0119077 6.55352 DUDX -251.697 135.157 35964.9 PRESSURE: 556 -4721.44 -195.66 -97.351 -195.66 -4699.34 125.34 -97.351 125.34 -4391.84 GPRESSURE: 556 -4657.62 -188.346 -93.6836 -174.065 -4647.1 103.246 -93.6024 133.158 -4335.1 ENERGY: 556 2391.4571 3601.6638 5801.8083 14.0638 -85639.7292 844.3628 0.0000 0.0000 0.0000 -72986.3734 0.0000 -72986.3734 -72986.3734 0.0000 -4604.2052 -4546.6060 329585.6008 -4604.2052 -4546.6060 LINE MINIMIZER BRACKET: DX 3.56776e-06 3.96418e-07 DU -0.0126435 0.000735749 DUDX -251.697 96.48 135.157 LINE MINIMIZER REDUCING GRADIENT FROM 98036.8 TO 98.0368 PRESSURE: 557 -4716.39 -187.023 -96.3094 -187.023 -4726.92 132.992 -96.3094 132.992 -4378.85 GPRESSURE: 557 -4654.78 -187.497 -87.8703 -174.218 -4678.91 106.69 -91.4344 140.825 -4334.54 ENERGY: 557 2382.2596 3597.7967 5799.3365 13.7242 -85708.5927 872.8167 0.0000 0.0000 0.0000 -73042.6590 0.0000 -73042.6590 -73042.6590 0.0000 -4607.3845 -4556.0753 329585.6008 -4607.3845 -4556.0753 PRESSURE: 558 -4738.23 -178.135 -94.3826 -178.135 -4780.89 139.397 -94.3826 139.397 -4392.73 GPRESSURE: 558 -4651.13 -186.047 -81.6559 -173.723 -4710.23 109.964 -88.8772 148.383 -4336.32 ENERGY: 558 2399.5449 3606.8742 5797.4254 13.8021 -85778.9577 906.5849 0.0000 0.0000 0.0000 -73054.7263 0.0000 -73054.7263 -73054.7263 0.0000 -4637.2848 -4565.8929 329585.6008 -4637.2848 -4565.8929 PRESSURE: 559 -4861.65 -159.083 -87.531 -159.083 -4965.67 149.096 -87.531 149.096 -4500.43 GPRESSURE: 559 -4640.16 -180.769 -67.4663 -170.342 -4768.88 116.226 -82.0636 163.444 -4346.09 ENERGY: 559 2514.3292 3663.6412 5795.2271 15.4801 -85923.8625 991.2318 0.0000 0.0000 0.0000 -72943.9531 0.0000 -72943.9531 -72943.9531 0.0000 -4775.9177 -4585.0443 329585.6008 -4775.9177 -4585.0443 LINE MINIMIZER BRACKET: DX 0.000799788 0.00159958 DU -12.0673 110.773 DUDX -42828.7 12740.5 126321 PRESSURE: 560 -4730.87 -180.273 -94.8555 -180.273 -4766.24 138.062 -94.8555 138.062 -4387.14 GPRESSURE: 560 -4652.06 -186.517 -83.0723 -173.98 -4703.15 109.255 -89.4529 146.692 -4335.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2393.2462 3603.6566 5797.8140 13.7443 -85762.7102 898.3734 0.0000 0.0000 0.0000 -73055.8757 0.0000 -73055.8757 -73055.8757 0.0000 -4628.0841 -4563.6216 329585.6008 -4628.0841 -4563.6216 LINE MINIMIZER BRACKET: DX 0.000616709 0.00018308 DU -13.2168 1.14949 DUDX -42828.7 -30.3858 12740.5 LINE MINIMIZER REDUCING GRADIENT FROM 91134.9 TO 91.1349 PRESSURE: 561 -4725.42 -175.949 -86.845 -175.949 -4738.9 141.956 -86.845 141.956 -4368.65 GPRESSURE: 561 -4645.86 -187.643 -74.4289 -172.532 -4668.29 110.482 -78.0084 149.715 -4323.89 ENERGY: 561 2390.1335 3600.7202 5794.6929 13.6588 -85826.9274 920.4309 0.0000 0.0000 0.0000 -73107.2911 0.0000 -73107.2911 -73107.2911 0.0000 -4610.9869 -4546.0158 329585.6008 -4610.9869 -4546.0158 PRESSURE: 562 -4743.7 -171.143 -78.0729 -171.143 -4736.31 144.742 -78.0729 144.742 -4377.19 GPRESSURE: 562 -4638.98 -188.643 -65.2264 -171.022 -4633.58 111.801 -66.0199 152.794 -4314.92 ENERGY: 562 2415.8365 3609.4458 5792.0559 13.9850 -85892.6066 947.3197 0.0000 0.0000 0.0000 -73113.9638 0.0000 -73113.9638 -73113.9638 0.0000 -4619.0654 -4529.1584 329585.6008 -4619.0654 -4529.1584 PRESSURE: 563 -4851.02 -159.905 -59.172 -159.905 -4804.27 147.415 -59.172 147.415 -4474.61 GPRESSURE: 563 -4622.35 -189.913 -45.9757 -167.554 -4563.24 114.944 -41.2371 159.332 -4304.54 ENERGY: 563 2554.1500 3662.1367 5788.1126 15.8987 -86028.3757 1016.5743 0.0000 0.0000 0.0000 -72991.5033 0.0000 -72991.5033 -72991.5033 0.0000 -4709.9688 -4496.7102 329585.6008 -4709.9688 -4496.7102 LINE MINIMIZER BRACKET: DX 0.000809666 0.00161933 DU -6.67266 122.46 DUDX -35956.7 19518.2 132472 PRESSURE: 564 -4734.66 -172.883 -81.1938 -172.883 -4734.44 143.842 -81.1938 143.842 -4371.12 GPRESSURE: 564 -4641.58 -188.298 -68.4747 -171.553 -4645.82 111.275 -70.251 151.667 -4317.76 ENERGY: 564 2403.5137 3605.0449 5792.9300 13.8234 -85869.3839 937.3031 0.0000 0.0000 0.0000 -73116.7688 0.0000 -73116.7688 -73116.7688 0.0000 -4613.4063 -4535.0532 329585.6008 -4613.4063 -4535.0532 LINE MINIMIZER BRACKET: DX 0.00052502 0.000284646 DU -9.47771 2.80505 DUDX -35956.7 -34.7223 19518.2 LINE MINIMIZER REDUCING GRADIENT FROM 109491 TO 109.491 PRESSURE: 565 -4727.66 -164.543 -87.6831 -164.543 -4712.21 131.318 -87.6831 131.318 -4365.11 GPRESSURE: 565 -4643.8 -177.871 -80.5732 -163.578 -4630.17 105.325 -81.6435 142.069 -4307.41 ENERGY: 565 2399.3905 3606.7702 5789.5370 13.5632 -85937.5414 962.8409 0.0000 0.0000 0.0000 -73165.4397 0.0000 -73165.4397 -73165.4397 0.0000 -4601.6592 -4527.1263 329585.6008 -4601.6592 -4527.1263 PRESSURE: 566 -4751.82 -156.171 -92.8735 -156.171 -4719.06 119.187 -92.8735 119.187 -4392.85 GPRESSURE: 566 -4646.92 -167.954 -91.9829 -155.807 -4615.12 99.8218 -92.3198 133.17 -4301.09 ENERGY: 566 2435.3366 3624.5612 5786.8295 13.7347 -86007.4857 994.3307 0.0000 0.0000 0.0000 -73152.6930 0.0000 -73152.6930 -73152.6930 0.0000 -4621.2442 -4521.0438 329585.6008 -4621.2442 -4521.0438 LINE MINIMIZER BRACKET: DX 0.000725014 0.000725014 DU -48.6709 12.7467 DUDX -109491 -24790.3 60440.1 PRESSURE: 567 -4731.54 -162.157 -89.2388 -162.157 -4711.34 127.753 -89.2388 127.753 -4369.79 GPRESSURE: 567 -4644.66 -174.98 -83.8901 -161.345 -4625.84 103.692 -84.7419 139.423 -4305.19 ENERGY: 567 2405.7576 3610.3063 5788.6765 13.5689 -85957.8754 971.4244 0.0000 0.0000 0.0000 -73168.1418 0.0000 -73168.1418 -73168.1418 0.0000 -4604.2243 -4525.2336 329585.6008 -4604.2243 -4525.2336 LINE MINIMIZER BRACKET: DX 0.000212091 0.000512923 DU -2.70202 15.4488 DUDX -24790.3 71.0172 60440.1 LINE MINIMIZER REDUCING GRADIENT FROM 88684.7 TO 88.6847 PRESSURE: 568 -4701.33 -164.739 -83.7811 -164.739 -4684.66 123.915 -83.7811 123.915 -4354.88 GPRESSURE: 568 -4638.66 -174.649 -81.656 -162.279 -4626.07 104.514 -82.4724 137.042 -4303.58 ENERGY: 568 2396.2399 3607.9711 5786.9515 13.3704 -85984.3627 982.7048 0.0000 0.0000 0.0000 -73197.1250 0.0000 -73197.1250 -73197.1250 0.0000 -4580.2933 -4522.7674 329585.6008 -4580.2933 -4522.7674 PRESSURE: 569 -4677.68 -167.394 -77.9915 -167.394 -4664.43 120.332 -77.9915 120.332 -4346.37 GPRESSURE: 569 -4632.87 -174.565 -79.2254 -163.387 -4626.61 105.604 -79.9808 134.929 -4302.55 ENERGY: 569 2394.9637 3608.6926 5785.3806 13.3806 -86011.1602 995.1674 0.0000 0.0000 0.0000 -73213.5752 0.0000 -73213.5752 -73213.5752 0.0000 -4562.8268 -4520.6745 329585.6008 -4562.8268 -4520.6745 PRESSURE: 570 -4650.3 -172.628 -65.681 -172.628 -4642.36 113.83 -65.681 113.83 -4348.59 GPRESSURE: 570 -4622.22 -174.718 -74.0402 -165.763 -4627.69 108.427 -74.6129 131.41 -4302.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2417.1968 3619.2840 5782.6916 14.0205 -86065.5712 1023.7189 0.0000 0.0000 0.0000 -73208.6594 0.0000 -73208.6594 -73208.6594 0.0000 -4547.0854 -4517.4213 329585.6008 -4547.0854 -4517.4213 LINE MINIMIZER BRACKET: DX 0.000397455 0.000794909 DU -16.4502 4.91582 DUDX -57094.6 -25471 38034.5 PRESSURE: 571 -4663.52 -169.484 -73.1615 -169.484 -4652.6 117.596 -73.1615 117.596 -4344.14 GPRESSURE: 571 -4628.49 -174.553 -77.1994 -164.284 -4627.05 106.625 -77.8878 133.389 -4302.13 ENERGY: 571 2399.9292 3611.4889 5784.2265 13.5391 -86032.9210 1006.0663 0.0000 0.0000 0.0000 -73217.6709 0.0000 -73217.6709 -73217.6709 0.0000 -4553.4234 -4519.2211 329585.6008 -4553.4234 -4519.2211 LINE MINIMIZER BRACKET: DX 0.000319808 0.000475101 DU -4.09566 9.01148 DUDX -25471 26.975 38034.5 LINE MINIMIZER REDUCING GRADIENT FROM 87113.7 TO 87.1137 PRESSURE: 572 -4643.1 -164.93 -65.6986 -164.93 -4645.75 113.261 -65.6986 113.261 -4337.79 GPRESSURE: 572 -4627.28 -166.611 -67.8916 -157.125 -4636.73 106.031 -68.1111 129.626 -4317.03 ENERGY: 572 2392.4404 3610.6941 5782.7738 13.5729 -86060.2692 1015.4651 0.0000 0.0000 0.0000 -73245.3230 0.0000 -73245.3230 -73245.3230 0.0000 -4542.2135 -4527.0133 329585.6008 -4542.2135 -4527.0133 PRESSURE: 573 -4629.08 -160.097 -58.2764 -160.097 -4645.1 108.875 -58.2764 108.875 -4337.97 GPRESSURE: 573 -4626.59 -158.506 -58.7237 -149.793 -4646.6 105.61 -58.4427 125.991 -4332.69 ENERGY: 573 2393.6405 3612.9602 5781.4645 13.7352 -86087.8861 1025.9894 0.0000 0.0000 0.0000 -73260.0963 0.0000 -73260.0963 -73260.0963 0.0000 -4537.3832 -4535.2943 329585.6008 -4537.3832 -4535.2943 PRESSURE: 574 -4620.14 -150.012 -43.1072 -150.012 -4662.28 99.5905 -43.1072 99.5905 -4357.4 GPRESSURE: 574 -4626.6 -142.203 -40.3005 -135.024 -4666.79 104.898 -39.0354 118.685 -4365.79 ENERGY: 574 2422.0358 3626.6727 5779.2731 14.4321 -86143.7728 1050.4905 0.0000 0.0000 0.0000 -73250.8685 0.0000 -73250.8685 -73250.8685 0.0000 -4546.6077 -4553.0613 329585.6008 -4546.6077 -4553.0613 LINE MINIMIZER BRACKET: DX 0.000390946 0.000781893 DU -14.7733 9.22771 DUDX -54113.4 -21142.1 44813.4 PRESSURE: 575 -4623.43 -156.953 -53.442 -156.953 -4648.04 106.017 -53.442 106.017 -4341.37 GPRESSURE: 575 -4626.38 -153.321 -52.8048 -145.098 -4653.12 105.409 -52.2084 123.703 -4342.98 ENERGY: 575 2398.9787 3616.0267 5780.6996 13.9055 -86105.7311 1033.3447 0.0000 0.0000 0.0000 -73262.7759 0.0000 -73262.7759 -73262.7759 0.0000 -4537.6125 -4540.8295 329585.6008 -4537.6125 -4540.8295 LINE MINIMIZER BRACKET: DX 0.000250894 0.000530998 DU -2.67966 11.9074 DUDX -21142.1 12.9728 44813.4 LINE MINIMIZER REDUCING GRADIENT FROM 80797.5 TO 80.7975 PRESSURE: 576 -4609.36 -157.979 -57.8497 -157.979 -4632.13 100.413 -57.8497 100.413 -4326.82 GPRESSURE: 576 -4616.61 -153.806 -55.6187 -147.6 -4637.07 100.76 -54.1651 116.817 -4330.12 ENERGY: 576 2394.8777 3614.3786 5779.5539 13.7186 -86132.5962 1040.4342 0.0000 0.0000 0.0000 -73289.6332 0.0000 -73289.6332 -73289.6332 0.0000 -4522.7721 -4527.9341 329585.6008 -4522.7721 -4527.9341 PRESSURE: 577 -4601.6 -159.169 -62.1399 -159.169 -4621.69 94.7966 -62.1399 94.7966 -4317.74 GPRESSURE: 577 -4607.47 -154.375 -58.4409 -150.2 -4620.93 96.2651 -56.1202 110.051 -4317.62 ENERGY: 577 2397.5142 3615.5973 5778.5009 13.6004 -86159.6715 1048.5540 0.0000 0.0000 0.0000 -73305.9046 0.0000 -73305.9046 -73305.9046 0.0000 -4513.6760 -4515.3365 329585.6008 -4513.6760 -4515.3365 PRESSURE: 578 -4603.97 -161.794 -70.2665 -161.794 -4617.56 83.2895 -70.2665 83.2895 -4316.27 GPRESSURE: 578 -4589.99 -155.509 -64.0548 -155.409 -4588.78 87.479 -59.9106 96.6257 -4293.99 ENERGY: 578 2423.0373 3626.6314 5776.6729 13.5640 -86214.3908 1067.9347 0.0000 0.0000 0.0000 -73306.5505 0.0000 -73306.5505 -73306.5505 0.0000 -4512.5989 -4490.9181 329585.6008 -4512.5989 -4490.9181 PRESSURE: 579 -4680.53 -168.589 -84.666 -168.589 -4675.6 59.5845 -84.666 59.5845 -4380.32 GPRESSURE: 579 -4558.39 -158.255 -75.1812 -166.454 -4524.19 71.0867 -67.1774 70.5451 -4252.49 ENERGY: 579 2555.7353 3683.0427 5774.1264 14.2546 -86326.3893 1119.7715 0.0000 0.0000 0.0000 -73179.4588 0.0000 -73179.4588 -73179.4588 0.0000 -4578.8170 -4445.0229 329585.6008 -4578.8170 -4445.0229 LINE MINIMIZER BRACKET: DX 0.000795946 0.00159189 DU -0.645841 127.092 DUDX -27560.1 25889.1 134211 PRESSURE: 580 -4599.94 -160.451 -66.3775 -160.451 -4616.82 88.9004 -66.3775 88.9004 -4314.35 GPRESSURE: 580 -4598.43 -154.936 -61.3148 -152.846 -4604.4 91.6863 -58.0684 103.103 -4305.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2407.2867 3619.8510 5777.5129 13.5488 -86187.8489 1058.0109 0.0000 0.0000 0.0000 -73311.6386 0.0000 -73311.6386 -73311.6386 0.0000 -4510.3702 -4502.7257 329585.6008 -4510.3702 -4502.7257 LINE MINIMIZER BRACKET: DX 0.000410067 0.000385879 DU -5.73398 5.08814 DUDX -27560.1 -64.5139 25889.1 LINE MINIMIZER REDUCING GRADIENT FROM 88799.9 TO 88.7999 PRESSURE: 581 -4594.2 -148.693 -70.076 -148.693 -4634.44 99.6991 -70.076 99.6991 -4341.08 GPRESSURE: 581 -4583.89 -145.601 -69.068 -145.319 -4614.35 98.8607 -63.7586 106.725 -4296.07 ENERGY: 581 2405.2078 3616.4152 5775.5157 13.3463 -86239.2633 1075.2564 0.0000 0.0000 0.0000 -73353.5217 0.0000 -73353.5217 -73353.5217 0.0000 -4523.2405 -4498.1009 329585.6008 -4523.2405 -4498.1009 PRESSURE: 582 -4614.73 -136.767 -71.5751 -136.767 -4675.97 110.04 -71.5751 110.04 -4394.64 GPRESSURE: 582 -4570.74 -136.038 -74.9972 -137.62 -4624 106.321 -67.6035 110.601 -4291.06 ENERGY: 582 2436.1905 3623.1917 5774.1025 13.8329 -86291.7669 1097.1332 0.0000 0.0000 0.0000 -73347.3162 0.0000 -73347.3162 -73347.3162 0.0000 -4561.7816 -4495.2648 329585.6008 -4561.7816 -4495.2648 LINE MINIMIZER BRACKET: DX 0.000744866 0.000744866 DU -41.8831 6.20557 DUDX -88799.9 -24054.9 40991.4 PRESSURE: 583 -4598.86 -144.278 -70.9322 -144.278 -4647.07 103.594 -70.9322 103.594 -4357.85 GPRESSURE: 583 -4578.94 -142.066 -71.5221 -142.476 -4617.97 101.6 -65.4394 108.133 -4293.72 ENERGY: 583 2412.8488 3617.7402 5774.9224 13.4467 -86258.6607 1082.8330 0.0000 0.0000 0.0000 -73356.8696 0.0000 -73356.8696 -73356.8696 0.0000 -4534.5944 -4496.8771 329585.6008 -4534.5944 -4496.8771 LINE MINIMIZER BRACKET: DX 0.000276627 0.000468239 DU -3.34784 9.55341 DUDX -24054.9 55.0678 40991.4 LINE MINIMIZER REDUCING GRADIENT FROM 77477.8 TO 77.4778 PRESSURE: 584 -4575.46 -147.727 -71.6569 -147.727 -4631.98 100.479 -71.6569 100.479 -4331.99 GPRESSURE: 584 -4565.24 -145.321 -72.7354 -145.086 -4613.54 98.1011 -65.2948 103.156 -4274.6 ENERGY: 584 2405.7942 3611.9890 5774.0181 13.3081 -86276.3223 1089.2647 0.0000 0.0000 0.0000 -73381.9482 0.0000 -73381.9482 -73381.9482 0.0000 -4513.1460 -4484.4635 329585.6008 -4513.1460 -4484.4635 PRESSURE: 585 -4557.52 -151.036 -72.5557 -151.036 -4622.23 97.4751 -72.5557 97.4751 -4312.15 GPRESSURE: 585 -4551.29 -148.449 -74.1082 -147.603 -4608.92 94.9574 -65.3182 98.5115 -4256.46 ENERGY: 585 2405.8134 3608.8138 5773.2619 13.3622 -86294.0278 1096.6738 0.0000 0.0000 0.0000 -73396.1026 0.0000 -73396.1026 -73396.1026 0.0000 -4497.3004 -4472.2232 329585.6008 -4497.3004 -4472.2232 PRESSURE: 586 -4538.69 -157.289 -74.3276 -157.289 -4619.74 91.726 -74.3276 91.726 -4290.76 GPRESSURE: 586 -4523.39 -154.435 -76.7796 -152.426 -4599.99 89.6069 -65.3252 90.1471 -4223.32 ENERGY: 586 2427.0776 3610.1965 5772.1968 14.0746 -86330.1633 1114.4782 0.0000 0.0000 0.0000 -73392.1397 0.0000 -73392.1397 -73392.1397 0.0000 -4483.0634 -4448.9021 329585.6008 -4483.0634 -4448.9021 LINE MINIMIZER BRACKET: DX 0.000392339 0.000784677 DU -14.1544 3.96293 DUDX -49991.9 -22467.7 32786.8 PRESSURE: 587 -4547.24 -153.658 -73.2602 -153.658 -4618.53 95.0255 -73.2602 95.0255 -4300.5 GPRESSURE: 587 -4540.07 -150.941 -75.1901 -149.615 -4605.27 92.5565 -65.3071 94.8928 -4242.45 ENERGY: 587 2411.0742 3608.1325 5772.7550 13.5537 -86308.7274 1103.4568 0.0000 0.0000 0.0000 -73399.7552 0.0000 -73399.7552 -73399.7552 0.0000 -4488.7575 -4462.5984 329585.6008 -4488.7575 -4462.5984 LINE MINIMIZER BRACKET: DX 0.000320333 0.000464344 DU -3.65261 7.61554 DUDX -22467.7 49.9894 32786.8 LINE MINIMIZER REDUCING GRADIENT FROM 73446.8 TO 73.4468 PRESSURE: 588 -4551.65 -154.452 -77.2872 -154.452 -4607.27 94.4988 -77.2872 94.4988 -4287.23 GPRESSURE: 588 -4548.8 -152.327 -79.1966 -149.17 -4595.1 92.5652 -67.9797 93.5246 -4242.46 ENERGY: 588 2404.7878 3604.0400 5771.7609 13.3210 -86326.0882 1108.1775 0.0000 0.0000 0.0000 -73424.0010 0.0000 -73424.0010 -73424.0010 0.0000 -4482.0513 -4462.1216 329585.6008 -4482.0513 -4462.1216 PRESSURE: 589 -4561.48 -155.167 -81.1945 -155.167 -4601.21 93.7943 -81.1945 93.7943 -4279.55 GPRESSURE: 589 -4557.72 -153.587 -83.0591 -148.605 -4584.98 92.5104 -70.4851 92.072 -4243 ENERGY: 589 2404.6220 3602.2404 5770.8576 13.1558 -86343.6156 1113.8034 0.0000 0.0000 0.0000 -73438.9363 0.0000 -73438.9363 -73438.9363 0.0000 -4480.7467 -4461.9002 329585.6008 -4480.7467 -4461.9002 PRESSURE: 590 -4596.86 -156.352 -88.9827 -156.352 -4604.52 92.3809 -88.9827 92.3809 -4281.01 GPRESSURE: 590 -4575.55 -155.722 -90.6698 -147.132 -4564.76 92.7406 -75.3727 89.4266 -4245.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2422.6014 3605.5290 5769.3344 13.0322 -86379.0385 1127.8223 0.0000 0.0000 0.0000 -73440.7191 0.0000 -73440.7191 -73440.7191 0.0000 -4494.1296 -4461.9881 329585.6008 -4494.1296 -4461.9881 PRESSURE: 591 -4730.83 -157.871 -104.165 -157.871 -4673.25 88.5856 -104.165 88.5856 -4352.19 GPRESSURE: 591 -4611.67 -158.574 -105.238 -142.912 -4524.52 93.4995 -84.3116 84.026 -4258.3 ENERGY: 591 2531.7724 3639.7338 5767.4894 13.6429 -86452.2462 1167.4159 0.0000 0.0000 0.0000 -73332.1917 0.0000 -73332.1917 -73332.1917 0.0000 -4585.4235 -4464.8285 329585.6008 -4585.4235 -4464.8285 LINE MINIMIZER BRACKET: DX 0.000787267 0.00157453 DU -1.7828 108.527 DUDX -26104.6 21305.9 117001 PRESSURE: 592 -4578.36 -155.764 -85.4969 -155.764 -4600.53 93.0288 -85.4969 93.0288 -4277.65 GPRESSURE: 592 -4567.57 -154.73 -87.2804 -147.762 -4573.96 92.585 -73.224 90.5969 -4244.26 ENERGY: 592 2411.4546 3602.9044 5769.9751 13.0536 -86363.0242 1121.0244 0.0000 0.0000 0.0000 -73444.6121 0.0000 -73444.6121 -73444.6121 0.0000 -4485.5112 -4461.9296 329585.6008 -4485.5112 -4461.9296 LINE MINIMIZER BRACKET: DX 0.000431452 0.000355815 DU -5.67576 3.89296 DUDX -26104.6 -140.76 21305.9 PRESSURE: 593 -4579.99 -155.851 -85.8588 -155.851 -4600.74 92.9471 -85.8588 92.9471 -4277.77 GPRESSURE: 593 -4568.34 -154.859 -87.6347 -147.727 -4573.05 92.5802 -73.4543 90.461 -4244.37 ENERGY: 593 2412.3452 3603.0824 5769.9075 13.0489 -86364.6121 1121.6697 0.0000 0.0000 0.0000 -73444.5586 0.0000 -73444.5586 -73444.5586 0.0000 -4486.1671 -4461.9199 329585.6008 -4486.1671 -4461.9199 LINE MINIMIZER BRACKET: DX 0.000431452 3.55815e-05 DU -5.67576 0.053493 DUDX -26104.6 -140.76 2001.91 PRESSURE: 594 -4578.54 -155.776 -85.5434 -155.776 -4600.56 93.0203 -85.5434 93.0203 -4277.67 GPRESSURE: 594 -4567.67 -154.746 -87.3259 -147.761 -4573.88 92.5837 -73.2568 90.5832 -4244.29 ENERGY: 594 2411.5414 3602.9214 5769.9683 13.0531 -86363.1963 1121.0886 0.0000 0.0000 0.0000 -73444.6235 0.0000 -73444.6235 -73444.6235 0.0000 -4485.5906 -4461.9443 329585.6008 -4485.5906 -4461.9443 LINE MINIMIZER BRACKET: DX 3.55815e-06 3.20234e-05 DU -0.0114544 0.0649473 DUDX -140.76 73.2322 2001.91 LINE MINIMIZER REDUCING GRADIENT FROM 75532.8 TO 75.5328 PRESSURE: 595 -4600.96 -140.128 -88.1387 -140.128 -4663.12 91.3101 -88.1387 91.3101 -4296.5 GPRESSURE: 595 -4563.8 -139.111 -93.1801 -130.239 -4607.66 93.9108 -76.9407 89.6769 -4252.76 ENERGY: 595 2413.4057 3600.7161 5768.1779 12.4027 -86412.0447 1133.6394 0.0000 0.0000 0.0000 -73483.7028 0.0000 -73483.7028 -73483.7028 0.0000 -4520.1909 -4474.7427 329585.6008 -4520.1909 -4474.7427 PRESSURE: 596 -4646.37 -124.474 -91.3957 -124.474 -4747 89.35 -91.3957 89.35 -4337.78 GPRESSURE: 596 -4561.12 -123.383 -99.5829 -112.591 -4641.81 95.6911 -81.1137 89.1813 -4263.2 ENERGY: 596 2438.9443 3607.1359 5766.8598 12.6341 -86461.8649 1150.0837 0.0000 0.0000 0.0000 -73486.2072 0.0000 -73486.2072 -73486.2072 0.0000 -4577.0481 -4488.7117 329585.6008 -4577.0481 -4488.7117 PRESSURE: 597 -4805.49 -92.5903 -99.3292 -92.5903 -4976.85 85.3055 -99.3292 85.3055 -4486.28 GPRESSURE: 597 -4558.6 -91.1676 -113.405 -76.4027 -4708.96 101.009 -90.3512 89.8413 -4288.51 ENERGY: 597 2561.6787 3645.8216 5765.8061 15.8644 -86563.8244 1195.3165 0.0000 0.0000 0.0000 -73379.3371 0.0000 -73379.3371 -73379.3371 0.0000 -4756.2067 -4518.6902 329585.6008 -4756.2067 -4518.6902 LINE MINIMIZER BRACKET: DX 0.000761229 0.00152246 DU -2.50435 106.87 DUDX -27388.9 21134.5 119873 PRESSURE: 598 -4623.89 -131.222 -89.8676 -131.222 -4708.02 90.1745 -89.8676 90.1745 -4317.22 GPRESSURE: 598 -4562.13 -130.173 -96.7079 -120.208 -4626.93 94.8175 -79.2127 89.2963 -4258.49 ENERGY: 598 2424.9831 3603.3006 5767.3678 12.4237 -86440.1757 1142.4822 0.0000 0.0000 0.0000 -73489.6184 0.0000 -73489.6184 -73489.6184 0.0000 -4549.7081 -4482.5171 329585.6008 -4549.7081 -4482.5171 LINE MINIMIZER BRACKET: DX 0.000431882 0.000329347 DU -5.91552 3.41117 DUDX -27388.9 84.1077 21134.5 PRESSURE: 599 -4621.28 -132.108 -89.6876 -132.108 -4703.27 90.2821 -89.6876 90.2821 -4314.87 GPRESSURE: 599 -4562.3 -131.061 -96.3497 -121.208 -4625.04 94.7097 -78.9826 89.3182 -4257.94 ENERGY: 599 2423.4820 3602.9173 5767.4415 12.4087 -86437.3822 1141.5409 0.0000 0.0000 0.0000 -73489.5918 0.0000 -73489.5918 -73489.5918 0.0000 -4546.4742 -4481.7625 329585.6008 -4546.4742 -4481.7625 LINE MINIMIZER BRACKET: DX 4.31882e-05 0.000329347 DU -0.0265388 3.41117 DUDX -2669.72 84.1077 21134.5 PRESSURE: 600 -4623.63 -131.316 -89.8493 -131.316 -4707.54 90.1837 -89.8493 90.1837 -4316.98 GPRESSURE: 600 -4562.16 -130.268 -96.6724 -120.313 -4626.73 94.805 -79.1887 89.2963 -4258.43 TIMING: 600 CPU: 6.64632, 0.0101821/step Wall: 6.64632, 0.0101821/step, 0.00961643 hours remaining, 3628.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 2424.8295 3603.2610 5767.3751 12.4221 -86439.8974 1142.3875 0.0000 0.0000 0.0000 -73489.6222 0.0000 -73489.6222 -73489.6222 0.0000 -4549.3828 -4482.4426 329585.6008 -4549.3828 -4482.4426 LINE MINIMIZER BRACKET: DX 3.88694e-05 4.31882e-06 DU -0.0303353 0.00379654 DUDX -2669.72 -191.402 84.1077 PRESSURE: 601 -4623.66 -131.305 -89.849 -131.305 -4707.59 90.1843 -89.849 90.1843 -4317 GPRESSURE: 601 -4562.16 -130.256 -96.6737 -120.301 -4626.75 94.8076 -79.1892 89.298 -4258.44 ENERGY: 601 2424.8449 3603.2650 5767.3743 12.4222 -86439.9260 1142.3970 0.0000 0.0000 0.0000 -73489.6226 0.0000 -73489.6226 -73489.6226 0.0000 -4549.4163 -4482.4512 329585.6008 -4549.4163 -4482.4512 LINE MINIMIZER BRACKET: DX 4.31882e-07 3.88694e-06 DU -0.00046256 0.0042591 DUDX -191.402 -163.884 84.1077 PRESSURE: 602 -4623.68 -131.296 -89.8484 -131.296 -4707.63 90.1854 -89.8484 90.1854 -4317.02 GPRESSURE: 602 -4562.16 -130.247 -96.6747 -120.291 -4626.77 94.8107 -79.1892 89.2996 -4258.44 ENERGY: 602 2424.8586 3603.2685 5767.3737 12.4224 -86439.9492 1142.4055 0.0000 0.0000 0.0000 -73489.6204 0.0000 -73489.6204 -73489.6204 0.0000 -4549.4433 -4482.4556 329585.6008 -4549.4433 -4482.4556 LINE MINIMIZER BRACKET: DX 4.31882e-07 3.88694e-07 DU -0.00046256 0.00219449 DUDX -191.402 -163.884 -139.096 PRESSURE: 603 -4623.66 -131.305 -89.8489 -131.305 -4707.59 90.1843 -89.8489 90.1843 -4317 GPRESSURE: 603 -4562.16 -130.256 -96.6737 -120.301 -4626.75 94.8076 -79.1892 89.298 -4258.44 ENERGY: 603 2424.8449 3603.2650 5767.3743 12.4222 -86439.9260 1142.3970 0.0000 0.0000 0.0000 -73489.6226 0.0000 -73489.6226 -73489.6226 0.0000 -4549.4163 -4482.4512 329585.6008 -4549.4163 -4482.4512 LINE MINIMIZER REDUCING GRADIENT FROM 71855.9 TO 71.8559 PRESSURE: 604 -4644.93 -148.501 -84.5388 -148.501 -4702.54 89.228 -84.5388 89.228 -4311.36 GPRESSURE: 604 -4574.51 -149.941 -91.7411 -140.397 -4617.8 92.0207 -74.9469 86.4088 -4252.71 ENERGY: 604 2421.6050 3603.7835 5766.1863 12.5594 -86481.1943 1153.0297 0.0000 0.0000 0.0000 -73524.0304 0.0000 -73524.0304 -73524.0304 0.0000 -4552.9406 -4481.6736 329585.6008 -4552.9406 -4481.6736 PRESSURE: 605 -4689.33 -165.684 -78.1802 -165.684 -4718.69 88.5494 -78.1802 88.5494 -4327.39 GPRESSURE: 605 -4589.47 -169.91 -85.8849 -160.81 -4609.17 89.8287 -69.8451 84.1284 -4248.91 ENERGY: 605 2446.4125 3614.4180 5765.3888 13.1819 -86523.1074 1167.3780 0.0000 0.0000 0.0000 -73516.3283 0.0000 -73516.3283 -73516.3283 0.0000 -4578.4697 -4482.5168 329585.6008 -4578.4697 -4482.5168 LINE MINIMIZER BRACKET: DX 0.00076852 0.00076852 DU -34.4078 7.70212 DUDX -71855.9 -17221.6 37680.8 PRESSURE: 606 -4656.5 -153.922 -82.6615 -153.922 -4705.35 89.0168 -82.6615 89.0168 -4314.1 GPRESSURE: 606 -4578.99 -156.214 -90.0087 -146.804 -4615.04 91.2979 -73.4456 85.6566 -4251.32 ENERGY: 606 2426.4114 3606.0493 5765.8923 12.7038 -86494.3794 1157.1569 0.0000 0.0000 0.0000 -73526.1657 0.0000 -73526.1657 -73526.1657 0.0000 -4558.6464 -4481.7835 329585.6008 -4558.6464 -4481.7835 LINE MINIMIZER BRACKET: DX 0.000242904 0.000525617 DU -2.13529 9.8374 DUDX -17221.6 95.1193 37680.8 PRESSURE: 607 -4655.28 -153.374 -82.8552 -153.374 -4705 89.043 -82.8552 89.043 -4313.75 GPRESSURE: 607 -4578.58 -155.58 -90.1879 -146.154 -4615.34 91.3718 -73.6 85.7338 -4251.47 ENERGY: 607 2425.8047 3605.7772 5765.9199 12.6872 -86493.0868 1156.7274 0.0000 0.0000 0.0000 -73526.1704 0.0000 -73526.1704 -73526.1704 0.0000 -4558.0107 -4481.7987 329585.6008 -4558.0107 -4481.7987 LINE MINIMIZER BRACKET: DX 0.000218613 2.42904e-05 DU -2.13997 0.00467938 DUDX -17221.6 -1638.05 95.1193 PRESSURE: 608 -4655.82 -153.615 -82.757 -153.615 -4705.14 89.0232 -82.757 89.0232 -4313.91 GPRESSURE: 608 -4578.76 -155.86 -90.0958 -146.441 -4615.19 91.3299 -73.52 85.691 -4251.41 ENERGY: 608 2426.0727 3605.8977 5765.9075 12.6946 -86493.6618 1156.9191 0.0000 0.0000 0.0000 -73526.1703 0.0000 -73526.1703 -73526.1703 0.0000 -4558.2887 -4481.7882 329585.6008 -4558.2887 -4481.7882 LINE MINIMIZER BRACKET: DX 0.000218613 1.08671e-05 DU -2.13997 4.07478e-05 DUDX -17221.6 -1638.05 -862.604 PRESSURE: 609 -4655.28 -153.374 -82.8552 -153.374 -4705 89.043 -82.8552 89.043 -4313.75 GPRESSURE: 609 -4578.58 -155.58 -90.1879 -146.154 -4615.34 91.3718 -73.6 85.7338 -4251.47 ENERGY: 609 2425.8047 3605.7772 5765.9199 12.6872 -86493.0867 1156.7274 0.0000 0.0000 0.0000 -73526.1704 0.0000 -73526.1704 -73526.1704 0.0000 -4558.0107 -4481.7987 329585.6008 -4558.0107 -4481.7987 LINE MINIMIZER REDUCING GRADIENT FROM 74630 TO 74.63 PRESSURE: 610 -4635.85 -148.402 -85.528 -148.402 -4686.76 89.9433 -85.528 89.9433 -4310.5 GPRESSURE: 610 -4575.52 -151.413 -91.1616 -142.597 -4613.33 88.7279 -77.012 82.9058 -4264.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2417.2193 3605.6452 5765.1662 12.6403 -86510.3608 1160.7211 0.0000 0.0000 0.0000 -73548.9687 0.0000 -73548.9687 -73548.9687 0.0000 -4544.3702 -4484.5798 329585.6008 -4544.3702 -4484.5798 PRESSURE: 611 -4622.48 -143.676 -87.933 -143.676 -4674.07 90.7916 -87.933 90.7916 -4313.08 GPRESSURE: 611 -4573.13 -147.527 -91.9908 -139.322 -4611.43 86.157 -80.3096 80.1561 -4279.09 ENERGY: 611 2415.2395 3607.9936 5764.5171 12.6709 -86528.0092 1165.6527 0.0000 0.0000 0.0000 -73561.9354 0.0000 -73561.9354 -73561.9354 0.0000 -4536.5424 -4487.8858 329585.6008 -4536.5424 -4487.8858 PRESSURE: 612 -4612.57 -134.944 -92.1345 -134.944 -4664.86 92.5738 -92.1345 92.5738 -4334.03 GPRESSURE: 612 -4569.03 -140.566 -93.3752 -133.636 -4607.53 81.4858 -86.7428 75.1571 -4308.17 ENERGY: 612 2431.1291 3620.1315 5763.5168 12.9610 -86563.4747 1178.3837 0.0000 0.0000 0.0000 -73557.3526 0.0000 -73557.3526 -73557.3526 0.0000 -4537.1517 -4494.9097 329585.6008 -4537.1517 -4494.9097 LINE MINIMIZER BRACKET: DX 0.000373551 0.000747101 DU -12.9666 4.5828 DUDX -47792.8 -20932.3 32952.4 PRESSURE: 613 -4615.9 -140.231 -89.7116 -140.231 -4667.86 91.5485 -89.7116 91.5485 -4318.5 GPRESSURE: 613 -4571.35 -144.748 -92.6207 -137.037 -4609.85 84.3622 -82.8833 78.2323 -4290.05 ENERGY: 613 2418.2418 3611.5108 5764.0844 12.7471 -86541.5903 1170.1180 0.0000 0.0000 0.0000 -73564.8883 0.0000 -73564.8883 -73564.8883 0.0000 -4534.0859 -4490.4156 329585.6008 -4534.0859 -4490.4156 LINE MINIMIZER BRACKET: DX 0.000288892 0.000458209 DU -2.95295 7.53575 DUDX -20932.3 -128.223 32952.4 PRESSURE: 614 -4615.19 -139.678 -89.9468 -139.678 -4667.14 91.6313 -89.9468 91.6313 -4319.65 GPRESSURE: 614 -4571.11 -144.304 -92.6817 -136.668 -4609.57 84.0427 -83.2499 77.8952 -4291.8 ENERGY: 614 2419.0817 3612.2049 5764.0211 12.7633 -86543.7472 1170.8789 0.0000 0.0000 0.0000 -73564.7972 0.0000 -73564.7972 -73564.7972 0.0000 -4533.9938 -4490.8233 329585.6008 -4533.9938 -4490.8233 LINE MINIMIZER BRACKET: DX 0.000288892 4.58209e-05 DU -2.95295 0.0910857 DUDX -20932.3 -128.223 3174.66 PRESSURE: 615 -4615.82 -140.182 -89.7321 -140.182 -4667.77 91.5534 -89.7321 91.5534 -4318.61 GPRESSURE: 615 -4571.32 -144.709 -92.6237 -137.006 -4609.81 84.3274 -82.9164 78.1949 -4290.21 ENERGY: 615 2418.3213 3611.5785 5764.0780 12.7487 -86541.7984 1170.1934 0.0000 0.0000 0.0000 -73564.8785 0.0000 -73564.8785 -73564.8785 0.0000 -4534.0642 -4490.4477 329585.6008 -4534.0642 -4490.4477 LINE MINIMIZER BRACKET: DX 0.000288892 4.58209e-06 DU -2.95295 0.00978115 DUDX -20932.3 -128.223 202.195 PRESSURE: 616 -4615.89 -140.224 -89.7162 -140.224 -4667.85 91.5472 -89.7162 91.5472 -4318.51 GPRESSURE: 616 -4571.35 -144.742 -92.6236 -137.031 -4609.84 84.357 -82.8892 78.2269 -4290.06 ENERGY: 616 2418.2497 3611.5175 5764.0837 12.7472 -86541.6100 1170.1255 0.0000 0.0000 0.0000 -73564.8863 0.0000 -73564.8863 -73564.8863 0.0000 -4534.0825 -4490.4176 329585.6008 -4534.0825 -4490.4176 LINE MINIMIZER BRACKET: DX 0.000288892 4.58209e-07 DU -2.95295 0.00200385 DUDX -20932.3 -128.223 -95.1604 PRESSURE: 617 -4615.9 -140.231 -89.7116 -140.231 -4667.86 91.5485 -89.7116 91.5485 -4318.5 GPRESSURE: 617 -4571.35 -144.748 -92.6207 -137.037 -4609.85 84.3622 -82.8833 78.2324 -4290.05 ENERGY: 617 2418.2418 3611.5108 5764.0844 12.7471 -86541.5903 1170.1180 0.0000 0.0000 0.0000 -73564.8883 0.0000 -73564.8883 -73564.8883 0.0000 -4534.0859 -4490.4156 329585.6008 -4534.0859 -4490.4156 LINE MINIMIZER REDUCING GRADIENT FROM 69083.7 TO 69.0837 PRESSURE: 618 -4593.41 -141.965 -86.8148 -141.965 -4650.15 92.7788 -86.8148 92.7788 -4299.12 GPRESSURE: 618 -4567.14 -143.794 -88.5795 -134.975 -4609.73 85.9267 -79.6823 79.4586 -4286.96 ENERGY: 618 2411.9234 3610.8154 5763.1884 12.6549 -86559.0297 1173.3210 0.0000 0.0000 0.0000 -73587.1265 0.0000 -73587.1265 -73587.1265 0.0000 -4514.2267 -4487.9421 329585.6008 -4514.2267 -4487.9421 PRESSURE: 619 -4576.23 -143.502 -84.2309 -143.502 -4637.59 94.1422 -84.2309 94.1422 -4284.71 GPRESSURE: 619 -4563.2 -142.627 -84.8359 -132.684 -4609.68 87.7638 -76.82 80.9461 -4284.11 ENERGY: 619 2410.2063 3612.2022 5762.3984 12.6912 -86576.7042 1177.4133 0.0000 0.0000 0.0000 -73601.7927 0.0000 -73601.7927 -73601.7927 0.0000 -4499.5119 -4485.6619 329585.6008 -4499.5119 -4485.6619 PRESSURE: 620 -4557.2 -145.951 -79.3015 -145.951 -4627.48 96.4459 -79.3015 96.4459 -4270.44 GPRESSURE: 620 -4555.45 -139.62 -77.5711 -127.414 -4609.34 91.425 -71.3851 83.8585 -4278.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2420.5816 3621.2363 5761.1373 13.1571 -86612.3989 1188.3159 0.0000 0.0000 0.0000 -73607.9707 0.0000 -73607.9707 -73607.9707 0.0000 -4485.0393 -4481.1881 329585.6008 -4485.0393 -4481.1881 PRESSURE: 621 -4581.03 -149.138 -71.299 -149.138 -4667.61 100.798 -71.299 100.798 -4301.48 GPRESSURE: 621 -4541.06 -131.763 -64.9412 -115.009 -4607.9 100.021 -62.6136 90.7903 -4270.99 ENERGY: 621 2496.9342 3664.4420 5759.8954 15.7145 -86686.2311 1221.4638 0.0000 0.0000 0.0000 -73527.7813 0.0000 -73527.7813 -73527.7813 0.0000 -4516.7053 -4473.3193 329585.6008 -4516.7053 -4473.3193 LINE MINIMIZER BRACKET: DX 0.000755683 0.00151137 DU -6.17798 80.1894 DUDX -28701.3 11889.3 94367.9 PRESSURE: 622 -4560.66 -145.26 -80.75 -145.26 -4628.51 95.8025 -80.75 95.8025 -4272.63 GPRESSURE: 622 -4557.68 -140.551 -79.7123 -129.016 -4609.59 90.3243 -72.9781 82.9851 -4280.3 ENERGY: 622 2415.5861 3617.6884 5761.4665 12.9638 -86601.7871 1184.7032 0.0000 0.0000 0.0000 -73609.3791 0.0000 -73609.3791 -73609.3791 0.0000 -4487.2665 -4482.5208 329585.6008 -4487.2665 -4482.5208 LINE MINIMIZER BRACKET: DX 0.000531793 0.00022389 DU -7.58639 1.40841 DUDX -28701.3 -168.609 11889.3 PRESSURE: 623 -4560.22 -145.333 -80.601 -145.333 -4628.35 95.8616 -80.601 95.8616 -4272.33 GPRESSURE: 623 -4557.44 -140.461 -79.4945 -128.859 -4609.59 90.4264 -72.8148 83.0642 -4280.13 ENERGY: 623 2416.0127 3618.0101 5761.4319 12.9810 -86602.8455 1185.0498 0.0000 0.0000 0.0000 -73609.3599 0.0000 -73609.3599 -73609.3599 0.0000 -4486.9642 -4482.3870 329585.6008 -4486.9642 -4482.3870 LINE MINIMIZER BRACKET: DX 0.000531793 2.2389e-05 DU -7.58639 0.0192247 DUDX -28701.3 -168.609 1036.29 PRESSURE: 624 -4560.62 -145.261 -80.7353 -145.261 -4628.5 95.8088 -80.7353 95.8088 -4272.6 GPRESSURE: 624 -4557.66 -140.536 -79.6904 -128.993 -4609.59 90.3346 -72.9625 82.9936 -4280.28 ENERGY: 624 2415.6280 3617.7202 5761.4631 12.9655 -86601.8958 1184.7377 0.0000 0.0000 0.0000 -73609.3813 0.0000 -73609.3813 -73609.3813 0.0000 -4487.2388 -4482.5111 329585.6008 -4487.2388 -4482.5111 LINE MINIMIZER BRACKET: DX 2.2389e-06 2.01501e-05 DU -0.00218852 0.0214132 DUDX -168.609 -48.0738 1036.29 LINE MINIMIZER REDUCING GRADIENT FROM 66566.7 TO 66.5667 PRESSURE: 625 -4570.11 -150.466 -76.8606 -150.466 -4609.79 76.0407 -76.8606 76.0407 -4295.2 GPRESSURE: 625 -4567.3 -143.737 -74.3296 -130.575 -4599.73 77.3212 -66.0399 71.9161 -4293.71 ENERGY: 625 2414.3946 3621.5591 5759.5945 13.5965 -86640.2843 1190.7398 0.0000 0.0000 0.0000 -73640.3998 0.0000 -73640.3998 -73640.3998 0.0000 -4491.6968 -4486.9168 329585.6008 -4491.6968 -4486.9168 PRESSURE: 626 -4599.64 -155.339 -73.3772 -155.339 -4611.72 55.6708 -73.3772 55.6708 -4339.54 GPRESSURE: 626 -4577.11 -146.671 -69.2123 -131.839 -4590.7 64.3984 -59.4007 61.0463 -4309.78 ENERGY: 626 2439.5169 3633.7348 5758.1263 14.7646 -86679.3133 1200.0595 0.0000 0.0000 0.0000 -73633.1112 0.0000 -73633.1112 -73633.1112 0.0000 -4516.9669 -4492.5304 329585.6008 -4516.9669 -4492.5304 LINE MINIMIZER BRACKET: DX 0.000754824 0.000754824 DU -31.0185 7.28859 DUDX -66566.7 -16024.1 34784 PRESSURE: 627 -4577.14 -152.039 -75.7484 -152.039 -4608.2 69.7626 -75.7484 69.7626 -4306.76 GPRESSURE: 627 -4570.32 -144.699 -72.7297 -131.017 -4596.85 73.2967 -63.956 68.5184 -4298.51 ENERGY: 627 2419.4002 3624.4613 5759.0930 13.9038 -86652.4031 1193.2868 0.0000 0.0000 0.0000 -73642.2581 0.0000 -73642.2581 -73642.2581 0.0000 -4497.3640 -4488.5574 329585.6008 -4497.3640 -4488.5574 LINE MINIMIZER BRACKET: DX 0.000235501 0.000519323 DU -1.85833 9.14692 DUDX -16024.1 -208 34784 PRESSURE: 628 -4578.93 -152.352 -75.5062 -152.352 -4608.12 68.3607 -75.5062 68.3607 -4309.56 GPRESSURE: 628 -4570.96 -144.878 -72.3779 -131.083 -4596.23 72.402 -63.4977 67.7624 -4299.56 ENERGY: 628 2420.8494 3625.2106 5758.9877 13.9786 -86655.0692 1193.8922 0.0000 0.0000 0.0000 -73642.1508 0.0000 -73642.1508 -73642.1508 0.0000 -4498.8687 -4488.9171 329585.6008 -4498.8687 -4488.9171 LINE MINIMIZER BRACKET: DX 0.000235501 5.19323e-05 DU -1.85833 0.107288 DUDX -16024.1 -208 3283.6 PRESSURE: 629 -4577.31 -152.074 -75.7214 -152.074 -4608.17 69.6193 -75.7214 69.6193 -4307.03 GPRESSURE: 629 -4570.38 -144.721 -72.6919 -131.026 -4596.77 73.204 -63.9081 68.4398 -4298.61 ENERGY: 629 2419.5395 3624.5344 5759.0824 13.9112 -86652.6624 1193.3466 0.0000 0.0000 0.0000 -73642.2484 0.0000 -73642.2484 -73642.2484 0.0000 -4497.5016 -4488.5845 329585.6008 -4497.5016 -4488.5845 LINE MINIMIZER BRACKET: DX 0.000235501 5.19323e-06 DU -1.85833 0.00972339 DUDX -16024.1 -208 141.249 PRESSURE: 630 -4577.15 -152.042 -75.745 -152.042 -4608.19 69.75 -75.745 69.75 -4306.79 GPRESSURE: 630 -4570.32 -144.701 -72.7249 -131.017 -4596.84 73.2891 -63.9503 68.5123 -4298.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2419.4141 3624.4686 5759.0919 13.9046 -86652.4286 1193.2927 0.0000 0.0000 0.0000 -73642.2568 0.0000 -73642.2568 -73642.2568 0.0000 -4497.3771 -4488.5596 329585.6008 -4497.3771 -4488.5596 LINE MINIMIZER BRACKET: DX 0.000235501 5.19323e-07 DU -1.85833 0.00135176 DUDX -16024.1 -208 -173.094 PRESSURE: 631 -4577.14 -152.039 -75.7484 -152.039 -4608.2 69.7626 -75.7484 69.7626 -4306.76 GPRESSURE: 631 -4570.32 -144.699 -72.7297 -131.017 -4596.85 73.2967 -63.956 68.5184 -4298.51 ENERGY: 631 2419.4002 3624.4613 5759.0930 13.9038 -86652.4032 1193.2868 0.0000 0.0000 0.0000 -73642.2581 0.0000 -73642.2581 -73642.2581 0.0000 -4497.3640 -4488.5574 329585.6008 -4497.3640 -4488.5574 LINE MINIMIZER REDUCING GRADIENT FROM 52587.7 TO 52.5877 PRESSURE: 632 -4554.61 -148.534 -76.8666 -148.534 -4593.02 67.6544 -76.8666 67.6544 -4301.2 GPRESSURE: 632 -4553.43 -144.368 -73.4521 -131.088 -4590.78 70.0706 -66.5173 65.2072 -4295.9 ENERGY: 632 2415.6536 3622.5219 5758.0261 14.1994 -86664.8493 1193.8528 0.0000 0.0000 0.0000 -73660.5955 0.0000 -73660.5955 -73660.5955 0.0000 -4482.9443 -4480.0376 329585.6008 -4482.9443 -4480.0376 PRESSURE: 633 -4536.41 -145.056 -77.9324 -145.056 -4582.14 65.4149 -77.9324 65.4149 -4300.17 GPRESSURE: 633 -4536.96 -144.027 -74.2012 -131.147 -4584.98 66.7902 -69.0877 61.8739 -4294.17 ENERGY: 633 2416.1901 3622.3325 5757.0330 14.5649 -86677.7254 1195.0710 0.0000 0.0000 0.0000 -73672.5338 0.0000 -73672.5338 -73672.5338 0.0000 -4472.9082 -4472.0361 329585.6008 -4472.9082 -4472.0361 PRESSURE: 634 -4511.59 -138.302 -79.5157 -138.302 -4572.32 60.4328 -79.5157 60.4328 -4310.13 GPRESSURE: 634 -4503.84 -143.444 -75.3653 -131.362 -4573.19 59.9528 -73.8456 54.9973 -4291.75 ENERGY: 634 2430.1303 3627.1920 5755.2724 15.5044 -86703.6880 1199.5027 0.0000 0.0000 0.0000 -73676.0863 0.0000 -73676.0863 -73676.0863 0.0000 -4464.6775 -4456.2587 329585.6008 -4464.6775 -4456.2587 PRESSURE: 635 -4509.26 -125.516 -81.2092 -125.516 -4600.62 47.9913 -81.2092 47.9913 -4378.67 GPRESSURE: 635 -4437.78 -142.649 -77.0582 -132.122 -4549.18 44.6473 -82.6015 39.91 -4291.49 ENERGY: 635 2509.8024 3657.7850 5752.6682 18.2084 -86757.2327 1216.6825 0.0000 0.0000 0.0000 -73602.0862 0.0000 -73602.0862 -73602.0862 0.0000 -4496.1834 -4426.1498 329585.6008 -4496.1834 -4426.1498 LINE MINIMIZER BRACKET: DX 0.000831482 0.00166296 DU -3.55243 74.0001 DUDX -20417.9 11866.1 77129.3 PRESSURE: 636 -4518.93 -140.8 -78.9891 -140.8 -4574.2 62.3141 -78.9891 62.3141 -4304.56 GPRESSURE: 636 -4516.05 -143.687 -74.9545 -131.317 -4577.67 62.4819 -72.127 57.534 -4292.43 ENERGY: 636 2423.0086 3624.5947 5755.8844 15.1268 -86694.1306 1197.5605 0.0000 0.0000 0.0000 -73677.9557 0.0000 -73677.9557 -73677.9557 0.0000 -4465.8953 -4462.0493 329585.6008 -4465.8953 -4462.0493 LINE MINIMIZER BRACKET: DX 0.000525802 0.000305681 DU -5.42185 1.86943 DUDX -20417.9 -20.8439 11866.1 LINE MINIMIZER REDUCING GRADIENT FROM 62716.2 TO 62.7162 PRESSURE: 637 -4548.48 -144.817 -72.6191 -144.817 -4600.24 61.6486 -72.6191 61.6486 -4314.43 GPRESSURE: 637 -4551.92 -146.433 -67.1035 -133.659 -4609.88 56.539 -67.835 51.6758 -4310.58 ENERGY: 637 2418.5765 3620.6900 5753.9267 15.7367 -86719.0887 1201.2690 0.0000 0.0000 0.0000 -73708.8898 0.0000 -73708.8898 -73708.8898 0.0000 -4487.7172 -4490.7951 329585.6008 -4487.7172 -4490.7951 PRESSURE: 638 -4596.91 -148.626 -65.6607 -148.626 -4645 61.038 -65.6607 61.038 -4342.96 GPRESSURE: 638 -4588.26 -149.189 -59.1105 -136.028 -4642.32 50.9187 -63.4128 46.1125 -4329.66 ENERGY: 638 2435.1260 3623.7384 5752.3401 16.6617 -86744.6675 1208.2104 0.0000 0.0000 0.0000 -73708.5910 0.0000 -73708.5910 -73708.5910 0.0000 -4528.2898 -4520.0818 329585.6008 -4528.2898 -4520.0818 LINE MINIMIZER BRACKET: DX 0.000741316 0.000741316 DU -30.9341 0.298796 DUDX -62716.2 -20855 21232.2 PRESSURE: 639 -4569.72 -146.688 -69.2772 -146.688 -4619.96 61.3065 -69.2772 61.3065 -4326.1 GPRESSURE: 639 -4569.53 -147.761 -63.1981 -134.786 -4625.87 53.709 -65.682 48.8831 -4319.83 ENERGY: 639 2424.0713 3621.3144 5753.1019 16.1512 -86731.5364 1204.2612 0.0000 0.0000 0.0000 -73712.6364 0.0000 -73712.6364 -73712.6364 0.0000 -4505.2589 -4505.0774 329585.6008 -4505.2589 -4505.0774 LINE MINIMIZER BRACKET: DX 0.00036363 0.000377686 DU -3.74666 4.04546 DUDX -20855 -247.413 21232.2 PRESSURE: 640 -4572.22 -146.883 -68.9623 -146.883 -4622.23 61.2889 -68.9623 61.2889 -4327.54 GPRESSURE: 640 -4571.4 -147.903 -62.8307 -134.907 -4627.5 53.4365 -65.498 48.6119 -4320.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2424.9315 3621.4753 5753.0214 16.1986 -86732.8305 1204.6172 0.0000 0.0000 0.0000 -73712.5866 0.0000 -73712.5866 -73712.5866 0.0000 -4507.3304 -4506.5573 329585.6008 -4507.3304 -4506.5573 LINE MINIMIZER BRACKET: DX 0.00036363 3.77686e-05 DU -3.74666 0.0498476 DUDX -20855 -247.413 1896.96 PRESSURE: 641 -4569.96 -146.714 -69.2539 -146.714 -4620.18 61.3045 -69.2539 61.3045 -4326.23 GPRESSURE: 641 -4569.71 -147.781 -63.1694 -134.805 -4626.03 53.6818 -65.6718 48.8559 -4319.92 ENERGY: 641 2424.1549 3621.3296 5753.0938 16.1559 -86731.6600 1204.2964 0.0000 0.0000 0.0000 -73712.6294 0.0000 -73712.6294 -73712.6294 0.0000 -4505.4571 -4505.2187 329585.6008 -4505.4571 -4505.2187 LINE MINIMIZER BRACKET: DX 0.00036363 3.77686e-06 DU -3.74666 0.00706837 DUDX -20855 -247.413 -32.9259 PRESSURE: 642 -4569.72 -146.688 -69.2772 -146.688 -4619.96 61.3065 -69.2772 61.3065 -4326.1 GPRESSURE: 642 -4569.53 -147.761 -63.1981 -134.786 -4625.87 53.709 -65.682 48.8831 -4319.83 ENERGY: 642 2424.0713 3621.3144 5753.1019 16.1512 -86731.5364 1204.2612 0.0000 0.0000 0.0000 -73712.6364 0.0000 -73712.6364 -73712.6364 0.0000 -4505.2589 -4505.0774 329585.6008 -4505.2589 -4505.0774 LINE MINIMIZER REDUCING GRADIENT FROM 67612.2 TO 67.6122 PRESSURE: 643 -4560.28 -143.24 -71.8456 -143.24 -4623.71 55.5136 -71.8456 55.5136 -4330.92 GPRESSURE: 643 -4556.37 -144.143 -65.4332 -130.752 -4624.17 46.175 -69.6677 42.6267 -4321.51 ENERGY: 643 2420.6065 3617.6539 5752.1785 15.7751 -86744.7674 1206.3764 0.0000 0.0000 0.0000 -73732.1769 0.0000 -73732.1769 -73732.1769 0.0000 -4504.9675 -4500.6816 329585.6008 -4504.9675 -4500.6816 PRESSURE: 644 -4556.3 -139.902 -74.2833 -139.902 -4632.86 49.4652 -74.2833 49.4652 -4340.96 GPRESSURE: 644 -4543.55 -140.647 -67.6447 -126.87 -4622.78 38.4833 -73.617 36.2045 -4323.58 ENERGY: 644 2423.0283 3615.9539 5751.3457 15.4893 -86758.3290 1209.3591 0.0000 0.0000 0.0000 -73743.1527 0.0000 -73743.1527 -73743.1527 0.0000 -4510.0399 -4496.6369 329585.6008 -4510.0399 -4496.6369 PRESSURE: 645 -4564.48 -133.576 -78.964 -133.576 -4666.07 36.9301 -78.964 36.9301 -4376.26 GPRESSURE: 645 -4518.75 -134.079 -72.1645 -119.564 -4619.6 22.9499 -81.5727 23.1697 -4328.42 ENERGY: 645 2445.5772 3618.4315 5749.9534 15.1832 -86785.9265 1217.9965 0.0000 0.0000 0.0000 -73738.7848 0.0000 -73738.7848 -73738.7848 0.0000 -4535.6035 -4488.9235 329585.6008 -4535.6035 -4488.9235 LINE MINIMIZER BRACKET: DX 0.000354457 0.000708914 DU -10.9758 4.36798 DUDX -43151.1 -18634.9 30655.3 PRESSURE: 646 -4556.83 -137.419 -76.0882 -137.419 -4642.95 44.8092 -76.0882 44.8092 -4351.91 GPRESSURE: 646 -4534.09 -138.062 -69.3438 -123.997 -4621.59 32.6609 -76.6177 31.3279 -4325.36 ENERGY: 646 2428.7282 3615.9661 5750.7797 15.3331 -86768.6164 1212.1816 0.0000 0.0000 0.0000 -73745.6277 0.0000 -73745.6277 -73745.6277 0.0000 -4517.2291 -4493.6795 329585.6008 -4517.2291 -4493.6795 LINE MINIMIZER BRACKET: DX 0.00026638 0.000442534 DU -2.47493 6.8429 DUDX -18634.9 -160.089 30655.3 PRESSURE: 647 -4557.19 -136.997 -76.4072 -136.997 -4644.89 44.0415 -76.4072 44.0415 -4353.99 GPRESSURE: 647 -4532.51 -137.623 -69.6471 -123.513 -4621.38 31.7017 -77.138 30.5275 -4325.66 ENERGY: 647 2429.9981 3616.0753 5750.6906 15.3120 -86770.3212 1212.6995 0.0000 0.0000 0.0000 -73745.5458 0.0000 -73745.5458 -73745.5458 0.0000 -4518.6895 -4493.1795 329585.6008 -4518.6895 -4493.1795 LINE MINIMIZER BRACKET: DX 0.00026638 4.42534e-05 DU -2.47493 0.0819095 DUDX -18634.9 -160.089 2914.42 PRESSURE: 648 -4556.87 -137.382 -76.1276 -137.382 -4643.16 44.734 -76.1276 44.734 -4352.11 GPRESSURE: 648 -4533.94 -138.023 -69.3817 -123.954 -4621.59 32.5666 -76.6773 31.2496 -4325.39 ENERGY: 648 2428.8511 3615.9756 5750.7707 15.3309 -86768.7934 1212.2328 0.0000 0.0000 0.0000 -73745.6324 0.0000 -73745.6324 -73745.6324 0.0000 -4517.3794 -4493.6372 329585.6008 -4517.3794 -4493.6372 LINE MINIMIZER BRACKET: DX 4.42534e-06 3.98281e-05 DU -0.00468427 0.0865937 DUDX -160.089 147.365 2914.42 PRESSURE: 649 -4556.87 -137.381 -76.1258 -137.381 -4643.14 44.7431 -76.1258 44.7431 -4352.08 GPRESSURE: 649 -4533.96 -138.023 -69.3798 -123.954 -4621.59 32.5777 -76.6737 31.2593 -4325.38 ENERGY: 649 2428.8387 3615.9747 5750.7716 15.3311 -86768.7761 1212.2277 0.0000 0.0000 0.0000 -73745.6324 0.0000 -73745.6324 -73745.6324 0.0000 -4517.3649 -4493.6420 329585.6008 -4517.3649 -4493.6420 LINE MINIMIZER BRACKET: DX 3.98281e-06 4.42534e-07 DU -0.00468799 3.7219e-06 DUDX -160.089 116.628 147.365 LINE MINIMIZER REDUCING GRADIENT FROM 61687.5 TO 61.6875 PRESSURE: 650 -4578.04 -134.797 -73.6206 -134.797 -4656.4 44.6863 -73.6206 44.6863 -4354.51 GPRESSURE: 650 -4545.81 -139.261 -66.4288 -124.988 -4626.73 32.909 -73.6042 32.5681 -4324.1 TIMING: 650 CPU: 7.15455, 0.0101647/step Wall: 7.15455, 0.0101647/step, 0.00945878 hours remaining, 3628.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 2425.0155 3614.0094 5750.0342 14.6500 -86781.9363 1213.7525 0.0000 0.0000 0.0000 -73764.4746 0.0000 -73764.4746 -73764.4746 0.0000 -4529.6496 -4498.8791 329585.6008 -4529.6496 -4498.8791 PRESSURE: 651 -4603.83 -132.196 -70.9702 -132.196 -4674.36 44.5467 -70.9702 44.5467 -4361.48 GPRESSURE: 651 -4557.54 -140.58 -63.3592 -126.105 -4631.84 33.2388 -70.4138 33.8451 -4322.86 ENERGY: 651 2425.8083 3613.9134 5749.3650 14.0614 -86795.2103 1216.1252 0.0000 0.0000 0.0000 -73775.9371 0.0000 -73775.9371 -73775.9371 0.0000 -4546.5583 -4504.0798 329585.6008 -4546.5583 -4504.0798 PRESSURE: 652 -4669.67 -126.985 -65.3497 -126.985 -4725.17 44.1845 -65.3497 44.1845 -4389.38 GPRESSURE: 652 -4581.01 -143.521 -56.9776 -128.676 -4642.66 33.9809 -63.76 36.4913 -4320.82 ENERGY: 652 2441.2839 3619.3220 5748.2315 13.1651 -86822.5810 1223.4942 0.0000 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BRACKET: DX 0.000393459 0.000336441 DU -4.13097 2.98381 DUDX -21738.8 -75.5465 18547.8 PRESSURE: 655 -4639.89 -129.138 -67.7409 -129.138 -4701.61 44.36 -67.7409 44.36 -4375.43 GPRESSURE: 655 -4571.11 -142.236 -59.6703 -127.546 -4638 33.6661 -66.5732 35.3931 -4321.49 ENERGY: 655 2432.6108 3616.1724 5748.6686 13.4911 -86810.9874 1220.0048 0.0000 0.0000 0.0000 -73780.0397 0.0000 -73780.0397 -73780.0397 0.0000 -4572.3099 -4510.1983 329585.6008 -4572.3099 -4510.1983 LINE MINIMIZER BRACKET: DX 0.000393459 3.36441e-05 DU -4.13097 0.0284417 DUDX -21738.8 -75.5465 1782.56 PRESSURE: 656 -4637.11 -129.375 -67.9704 -129.375 -4699.45 44.3609 -67.9704 44.3609 -4374.23 GPRESSURE: 656 -4570.14 -142.134 -59.9324 -127.459 -4637.55 33.6203 -66.8456 35.2701 -4321.58 ENERGY: 656 2431.9194 3615.9281 5748.7149 13.5273 -86809.8532 1219.6899 0.0000 0.0000 0.0000 -73780.0736 0.0000 -73780.0736 -73780.0736 0.0000 -4570.2649 -4509.7556 329585.6008 -4570.2649 -4509.7556 LINE MINIMIZER BRACKET: DX 3.36441e-06 3.02797e-05 DU -0.00551178 0.0339535 DUDX -75.5465 110.241 1782.56 PRESSURE: 657 -4637.08 -129.378 -67.9741 -129.378 -4699.43 44.3629 -67.9741 44.3629 -4374.22 GPRESSURE: 657 -4570.13 -142.133 -59.9366 -127.458 -4637.54 33.6218 -66.8496 35.2705 -4321.58 ENERGY: 657 2431.9119 3615.9254 5748.7154 13.5277 -86809.8409 1219.6865 0.0000 0.0000 0.0000 -73780.0740 0.0000 -73780.0740 -73780.0740 0.0000 -4570.2426 -4509.7510 329585.6008 -4570.2426 -4509.7510 LINE MINIMIZER BRACKET: DX 3.02797e-06 3.36441e-07 DU -0.00587935 0.00036757 DUDX -75.5465 91.6539 110.241 PRESSURE: 658 -4637.05 -129.38 -67.9765 -129.38 -4699.41 44.3627 -67.9765 44.3627 -4374.21 GPRESSURE: 658 -4570.12 -142.131 -59.9393 -127.457 -4637.54 33.6212 -66.8524 35.2691 -4321.58 ENERGY: 658 2431.9052 3615.9230 5748.7159 13.5281 -86809.8291 1219.6833 0.0000 0.0000 0.0000 -73780.0737 0.0000 -73780.0737 -73780.0737 0.0000 -4570.2219 -4509.7461 329585.6008 -4570.2219 -4509.7461 LINE MINIMIZER BRACKET: DX 3.02797e-07 3.36441e-07 DU -0.000328933 0.00036757 DUDX 74.9334 91.6539 110.241 PRESSURE: 659 -4637.08 -129.378 -67.9741 -129.378 -4699.43 44.3629 -67.9741 44.3629 -4374.22 GPRESSURE: 659 -4570.13 -142.133 -59.9366 -127.458 -4637.54 33.6218 -66.8496 35.2705 -4321.58 ENERGY: 659 2431.9119 3615.9254 5748.7154 13.5277 -86809.8409 1219.6865 0.0000 0.0000 0.0000 -73780.0740 0.0000 -73780.0740 -73780.0740 0.0000 -4570.2426 -4509.7510 329585.6008 -4570.2426 -4509.7510 LINE MINIMIZER REDUCING GRADIENT FROM 52319.9 TO 52.3199 PRESSURE: 660 -4616.23 -124.46 -75.7347 -124.46 -4682.59 41.3872 -75.7347 41.3872 -4359.17 GPRESSURE: 660 -4556.08 -137.993 -65.1474 -125.31 -4625.33 29.5523 -68.8429 28.3807 -4320.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2428.6607 3610.6203 5747.3574 12.6751 -86831.2553 1224.3312 0.0000 0.0000 0.0000 -73807.6105 0.0000 -73807.6105 -73807.6105 0.0000 -4552.6652 -4500.7105 329585.6008 -4552.6652 -4500.7105 PRESSURE: 661 -4611.5 -119.865 -83.2186 -119.865 -4681.13 37.9416 -83.2186 37.9416 -4360.57 GPRESSURE: 661 -4542.14 -134.098 -70.129 -123.498 -4612.63 25.4272 -70.5763 21.3684 -4320.79 ENERGY: 661 2443.0849 3611.1228 5746.2973 12.2597 -86853.2943 1231.9111 0.0000 0.0000 0.0000 -73808.6185 0.0000 -73808.6185 -73808.6185 0.0000 -4551.0679 -4491.8522 329585.6008 -4551.0679 -4491.8522 PRESSURE: 662 -4650.05 -111.841 -97.2835 -111.841 -4723.67 29.3031 -97.2835 29.3031 -4413.14 GPRESSURE: 662 -4514.34 -127.295 -79.2672 -121.273 -4584.9 16.4922 -73.111 6.55381 -4323.81 ENERGY: 662 2524.8192 3629.6036 5745.0557 12.7590 -86899.6052 1256.5206 0.0000 0.0000 0.0000 -73730.8471 0.0000 -73730.8471 -73730.8471 0.0000 -4595.6184 -4474.3496 329585.6008 -4595.6184 -4474.3496 LINE MINIMIZER BRACKET: DX 0.000776296 0.00155259 DU -1.00797 77.7714 DUDX -18325.2 15751.5 84631.5 PRESSURE: 663 -4611.58 -121.911 -79.7832 -121.911 -4679.88 39.5246 -79.7832 39.5246 -4357.84 GPRESSURE: 663 -4548.46 -135.829 -67.845 -124.255 -4618.54 27.2747 -69.7908 24.555 -4320.61 ENERGY: 663 2434.2298 3610.1682 5746.7502 12.3970 -86842.9815 1228.0361 0.0000 0.0000 0.0000 -73811.4002 0.0000 -73811.4002 -73811.4002 0.0000 -4549.7647 -4495.8692 329585.6008 -4549.7647 -4495.8692 LINE MINIMIZER BRACKET: DX 0.000417708 0.000358589 DU -3.78966 2.78169 DUDX -18325.2 -7.3893 15751.5 LINE MINIMIZER REDUCING GRADIENT FROM 63830 TO 63.83 PRESSURE: 664 -4583.48 -130.415 -79.8525 -130.415 -4664.75 36.5364 -79.8525 36.5364 -4347.59 GPRESSURE: 664 -4536.86 -140.641 -71.2564 -132.797 -4614.53 26.6341 -72.9604 20.3508 -4317.64 ENERGY: 664 2429.0669 3605.8273 5745.4704 12.3743 -86866.3799 1232.3015 0.0000 0.0000 0.0000 -73841.3395 0.0000 -73841.3395 -73841.3395 0.0000 -4531.9374 -4489.6782 329585.6008 -4531.9374 -4489.6782 PRESSURE: 665 -4573.99 -138.82 -80.5925 -138.82 -4668.44 33.9732 -80.5925 33.9732 -4357.72 GPRESSURE: 665 -4525.01 -145.381 -75.3919 -141.393 -4610.5 26.7509 -76.8131 16.8451 -4316.54 ENERGY: 665 2442.2476 3608.5464 5744.5058 12.5503 -86890.6663 1239.7426 0.0000 0.0000 0.0000 -73843.0735 0.0000 -73843.0735 -73843.0735 0.0000 -4533.3830 -4484.0168 329585.6008 -4533.3830 -4484.0168 PRESSURE: 666 -4610.54 -155.328 -84.1404 -155.328 -4731.77 29.5228 -84.1404 29.5228 -4438.37 GPRESSURE: 666 -4500.28 -154.666 -85.8425 -158.753 -4601.76 28.4971 -86.6031 11.2291 -4318.96 ENERGY: 666 2524.2819 3635.1248 5743.5419 13.5001 -86941.7670 1264.6000 0.0000 0.0000 0.0000 -73760.7183 0.0000 -73760.7183 -73760.7183 0.0000 -4593.5600 -4473.6670 329585.6008 -4593.5600 -4473.6670 LINE MINIMIZER BRACKET: DX 0.000689603 0.00137921 DU -1.73408 82.3553 DUDX -23008.4 18080.6 101690 PRESSURE: 667 -4576.04 -135.123 -80.2038 -135.123 -4664.47 35.099 -80.2038 35.099 -4350.86 GPRESSURE: 667 -4530.42 -143.294 -73.5075 -137.599 -4612.24 26.6623 -75.0554 18.3585 -4316.89 ENERGY: 667 2434.1961 3606.4842 5744.8900 12.4487 -86879.9607 1236.0789 0.0000 0.0000 0.0000 -73845.8628 0.0000 -73845.8628 -73845.8628 0.0000 -4530.4568 -4486.5187 329585.6008 -4530.4568 -4486.5187 LINE MINIMIZER BRACKET: DX 0.000386901 0.000302703 DU -4.52333 2.78925 DUDX -23008.4 1.80286 18080.6 LINE MINIMIZER REDUCING GRADIENT FROM 64885.4 TO 64.8854 PRESSURE: 668 -4569.51 -135.91 -77.2981 -135.91 -4647.43 20.5706 -77.2981 20.5706 -4329.05 GPRESSURE: 668 -4533.7 -141.677 -79.2131 -139.045 -4606.07 23.4877 -79.2256 14.9588 -4297.08 ENERGY: 668 2429.3609 3606.3906 5743.4366 12.4877 -86907.4628 1240.0322 0.0000 0.0000 0.0000 -73875.7547 0.0000 -73875.7547 -73875.7547 0.0000 -4515.3264 -4478.9527 329585.6008 -4515.3264 -4478.9527 PRESSURE: 669 -4582.28 -136.4 -74.695 -136.4 -4649.74 5.9432 -74.695 5.9432 -4327.47 GPRESSURE: 669 -4536.71 -139.82 -85.2102 -140.243 -4599.35 20.5278 -83.6489 11.7604 -4277.96 ENERGY: 669 2442.0025 3614.2128 5742.3193 12.7047 -86935.8490 1247.3239 0.0000 0.0000 0.0000 -73877.2859 0.0000 -73877.2859 -73877.2859 0.0000 -4519.8288 -4471.3387 329585.6008 -4519.8288 -4471.3387 PRESSURE: 670 -4665.24 -137.093 -70.8781 -137.093 -4712.25 -23.6758 -70.8781 -23.6758 -4384.24 GPRESSURE: 670 -4541.34 -135.947 -98.4788 -142.448 -4583.94 15.0413 -93.6688 5.72605 -4240.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2520.2658 3653.6534 5741.0647 13.6643 -86995.2074 1272.4038 0.0000 0.0000 0.0000 -73794.1555 0.0000 -73794.1555 -73794.1555 0.0000 -4587.2443 -4455.3448 329585.6008 -4587.2443 -4455.3448 LINE MINIMIZER BRACKET: DX 0.000678669 0.00135734 DU -1.53124 83.1304 DUDX -23236.3 18675 103928 PRESSURE: 671 -4574.27 -136.147 -75.791 -136.147 -4646.37 12.4508 -75.791 12.4508 -4325.73 GPRESSURE: 671 -4535.49 -140.608 -82.4777 -139.667 -4602.47 21.8015 -81.6214 13.1342 -4286.47 ENERGY: 671 2434.1984 3609.7445 5742.7766 12.5861 -86923.1255 1243.6518 0.0000 0.0000 0.0000 -73880.1682 0.0000 -73880.1682 -73880.1682 0.0000 -4515.4579 -4474.8104 329585.6008 -4515.4579 -4474.8104 LINE MINIMIZER BRACKET: DX 0.000375912 0.000302757 DU -4.4135 2.88226 DUDX -23236.3 -62.9399 18675 LINE MINIMIZER REDUCING GRADIENT FROM 45285.5 TO 45.2855 PRESSURE: 672 -4531.86 -130.281 -88.9018 -130.281 -4616.01 17.1978 -88.9018 17.1978 -4288.14 GPRESSURE: 672 -4521.55 -140.943 -97.9903 -136.696 -4596.98 26.3942 -94.5846 18.8985 -4276.42 ENERGY: 672 2428.7302 3608.2493 5741.0452 12.5331 -86943.9187 1247.9291 0.0000 0.0000 0.0000 -73905.4318 0.0000 -73905.4318 -73905.4318 0.0000 -4478.6681 -4464.9826 329585.6008 -4478.6681 -4464.9826 PRESSURE: 673 -4503.53 -123.848 -102.134 -123.848 -4599.63 21.7171 -102.134 21.7171 -4264.78 GPRESSURE: 673 -4508.06 -141.136 -113.74 -133.592 -4591.43 31.1029 -107.739 24.7376 -4266.7 ENERGY: 673 2436.8726 3612.2208 5739.6520 12.9402 -86965.2475 1254.3850 0.0000 0.0000 0.0000 -73909.1769 0.0000 -73909.1769 -73909.1769 0.0000 -4455.9803 -4455.3966 329585.6008 -4455.9803 -4455.3966 PRESSURE: 674 -4488.5 -109.392 -128.586 -109.392 -4609.29 30.6079 -128.586 30.6079 -4261.75 GPRESSURE: 674 -4481.83 -141.182 -145.587 -127.103 -4580.54 41.3769 -134.251 37.1691 -4249.11 ENERGY: 674 2494.0037 3636.5994 5737.8797 15.0718 -87009.9355 1274.0892 0.0000 0.0000 0.0000 -73852.2918 0.0000 -73852.2918 -73852.2918 0.0000 -4453.1821 -4437.1567 329585.6008 -4453.1821 -4437.1567 LINE MINIMIZER BRACKET: DX 0.000797559 0.00159512 DU -3.74516 56.8851 DUDX -18350.8 8618.29 62885.9 PRESSURE: 675 -4511.19 -125.988 -97.8295 -125.988 -4603.43 20.3109 -97.8295 20.3109 -4270.76 GPRESSURE: 675 -4512.41 -141.085 -108.606 -134.605 -4593.26 29.6013 -103.453 22.8687 -4269.79 ENERGY: 675 2432.7489 3610.3366 5740.0657 12.7591 -86958.2946 1252.0535 0.0000 0.0000 0.0000 -73910.3309 0.0000 -73910.3309 -73910.3309 0.0000 -4461.7936 -4458.4863 329585.6008 -4461.7936 -4458.4863 LINE MINIMIZER BRACKET: DX 0.000539426 0.000258133 DU -4.89918 1.15402 DUDX -18350.8 -117.458 8618.29 PRESSURE: 676 -4510.38 -125.772 -98.2408 -125.772 -4603.02 20.4453 -98.2408 20.4453 -4270.11 GPRESSURE: 676 -4511.99 -141.085 -109.099 -134.5 -4593.11 29.7453 -103.862 23.0486 -4269.5 ENERGY: 676 2433.0971 3610.4992 5740.0227 12.7751 -86959.0075 1252.2761 0.0000 0.0000 0.0000 -73910.3372 0.0000 -73910.3372 -73910.3372 0.0000 -4461.1696 -4458.2002 329585.6008 -4461.1696 -4458.2002 LINE MINIMIZER BRACKET: DX 2.58133e-05 0.00023232 DU -0.00629416 1.16031 DUDX -117.458 755.444 8618.29 PRESSURE: 677 -4510.7 -125.852 -98.0774 -125.852 -4603.18 20.401 -98.0774 20.401 -4270.36 GPRESSURE: 677 -4512.16 -141.083 -108.904 -134.537 -4593.18 29.6968 -103.699 22.9866 -4269.62 ENERGY: 677 2432.9638 3610.4370 5740.0389 12.7690 -86958.7460 1252.1917 0.0000 0.0000 0.0000 -73910.3455 0.0000 -73910.3455 -73910.3455 0.0000 -4461.4132 -4458.3179 329585.6008 -4461.4132 -4458.3179 LINE MINIMIZER BRACKET: DX 1.6056e-05 9.7573e-06 DU -0.0146157 0.00832157 DUDX -117.458 425.447 755.444 PRESSURE: 678 -4510.77 -125.873 -98.0359 -125.873 -4603.23 20.3915 -98.0359 20.3915 -4270.42 GPRESSURE: 678 -4512.2 -141.083 -108.854 -134.548 -4593.2 29.686 -103.658 22.9733 -4269.64 ENERGY: 678 2432.9292 3610.4209 5740.0432 12.7674 -86958.6773 1252.1696 0.0000 0.0000 0.0000 -73910.3470 0.0000 -73910.3470 -73910.3470 0.0000 -4461.4772 -4458.3485 329585.6008 -4461.4772 -4458.3485 LINE MINIMIZER BRACKET: DX 1.3499e-05 2.55699e-06 DU -0.0160879 0.00147218 DUDX -117.458 338.967 425.447 PRESSURE: 679 -4510.81 -125.882 -98.0103 -125.882 -4603.26 20.3892 -98.0103 20.3892 -4270.45 GPRESSURE: 679 -4512.21 -141.079 -108.824 -134.55 -4593.21 29.6832 -103.633 22.9681 -4269.65 ENERGY: 679 2432.9090 3610.4115 5740.0457 12.7664 -86958.6298 1252.1567 0.0000 0.0000 0.0000 -73910.3404 0.0000 -73910.3404 -73910.3404 0.0000 -4461.5060 -4458.3579 329585.6008 -4461.5060 -4458.3579 LINE MINIMIZER BRACKET: DX 1.4946e-06 2.55699e-06 DU -0.00659212 0.00147218 DUDX 288.456 338.967 425.447 PRESSURE: 680 -4510.77 -125.873 -98.036 -125.873 -4603.23 20.3915 -98.036 20.3915 -4270.42 GPRESSURE: 680 -4512.2 -141.083 -108.854 -134.548 -4593.2 29.686 -103.658 22.9733 -4269.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2432.9292 3610.4209 5740.0432 12.7674 -86958.6773 1252.1696 0.0000 0.0000 0.0000 -73910.3470 0.0000 -73910.3470 -73910.3470 0.0000 -4461.4772 -4458.3485 329585.6008 -4461.4772 -4458.3485 LINE MINIMIZER REDUCING GRADIENT FROM 51698.6 TO 51.6986 PRESSURE: 681 -4544.02 -138.401 -102.307 -138.401 -4624.23 23.6366 -102.307 23.6366 -4290.99 GPRESSURE: 681 -4562.23 -154.387 -111.082 -146.319 -4625.69 33.9246 -105.504 26.7396 -4294.19 ENERGY: 681 2425.5122 3614.4040 5738.6143 13.2680 -86983.6437 1256.6365 0.0000 0.0000 0.0000 -73935.2088 0.0000 -73935.2088 -73935.2088 0.0000 -4486.4159 -4494.0356 329585.6008 -4486.4159 -4494.0356 PRESSURE: 682 -4593.53 -151.319 -106.061 -151.319 -4660.89 27.2465 -106.061 27.2465 -4327.23 GPRESSURE: 682 -4613.11 -168.424 -112.914 -158.842 -4658.58 38.8514 -106.98 31.1808 -4319.5 ENERGY: 682 2434.8231 3624.4222 5737.4413 14.0370 -87009.1636 1263.6242 0.0000 0.0000 0.0000 -73934.8158 0.0000 -73934.8158 -73934.8158 0.0000 -4527.2154 -4530.3934 329585.6008 -4527.2154 -4530.3934 LINE MINIMIZER BRACKET: DX 0.000723541 0.000723541 DU -24.8617 0.392936 DUDX -51698.6 -17020.5 17891.7 PRESSURE: 683 -4565.82 -144.549 -104.213 -144.549 -4639.98 25.3162 -104.213 25.3162 -4306.51 GPRESSURE: 683 -4586.62 -161.035 -112.043 -152.228 -4641.52 36.2034 -106.287 28.7886 -4306.27 ENERGY: 683 2427.9295 3618.5035 5738.0142 13.6066 -86995.8503 1259.7028 0.0000 0.0000 0.0000 -73938.0936 0.0000 -73938.0936 -73938.0936 0.0000 -4504.1028 -4511.4666 329585.6008 -4504.1028 -4511.4666 LINE MINIMIZER BRACKET: DX 0.000350584 0.000372957 DU -2.88489 3.27782 DUDX -17020.5 -139.236 17891.7 PRESSURE: 684 -4568.4 -145.214 -104.391 -145.214 -4641.9 25.506 -104.391 25.506 -4308.4 GPRESSURE: 684 -4589.25 -161.76 -112.12 -152.873 -4643.24 36.4612 -106.347 29.0209 -4307.59 ENERGY: 684 2428.4182 3619.0231 5737.9539 13.6464 -86997.1810 1260.0642 0.0000 0.0000 0.0000 -73938.0753 0.0000 -73938.0753 -73938.0753 0.0000 -4506.2321 -4513.3590 329585.6008 -4506.2321 -4513.3590 LINE MINIMIZER BRACKET: DX 0.000350584 3.72957e-05 DU -2.88489 0.0183236 DUDX -17020.5 -139.236 1660.2 PRESSURE: 685 -4566.11 -144.618 -104.229 -144.618 -4640.19 25.3414 -104.229 25.3414 -4306.7 GPRESSURE: 685 -4586.92 -161.111 -112.048 -152.295 -4641.71 36.2365 -106.289 28.8181 -4306.4 ENERGY: 685 2427.9813 3618.5601 5738.0075 13.6110 -86995.9954 1259.7424 0.0000 0.0000 0.0000 -73938.0932 0.0000 -73938.0932 -73938.0932 0.0000 -4504.3338 -4511.6738 329585.6008 -4504.3338 -4511.6738 LINE MINIMIZER BRACKET: DX 0.000350584 4.1178e-06 DU -2.88489 0.000483887 DUDX -17020.5 -139.236 59.4571 PRESSURE: 686 -4565.9 -144.568 -104.219 -144.568 -4640.04 25.3225 -104.219 25.3225 -4306.57 GPRESSURE: 686 -4586.7 -161.056 -112.046 -152.247 -4641.57 36.2117 -106.289 28.7962 -4306.31 ENERGY: 686 2427.9435 3618.5188 5738.0124 13.6078 -86995.8918 1259.7136 0.0000 0.0000 0.0000 -73938.0957 0.0000 -73938.0957 -73938.0957 0.0000 -4504.1679 -4511.5253 329585.6008 -4504.1679 -4511.5253 LINE MINIMIZER BRACKET: DX 1.11656e-06 3.00124e-06 DU -0.00203671 0.0025206 DUDX -139.236 -85.3685 59.4571 PRESSURE: 687 -4565.92 -144.573 -104.221 -144.573 -4640.05 25.324 -104.221 25.324 -4306.58 GPRESSURE: 687 -4586.72 -161.062 -112.047 -152.252 -4641.58 36.2137 -106.29 28.798 -4306.32 ENERGY: 687 2427.9473 3618.5229 5738.0119 13.6081 -86995.9024 1259.7164 0.0000 0.0000 0.0000 -73938.0957 0.0000 -73938.0957 -73938.0957 0.0000 -4504.1848 -4511.5404 329585.6008 -4504.1848 -4511.5404 LINE MINIMIZER BRACKET: DX 3.00124e-07 2.70112e-06 DU -3.56864e-05 0.00255629 DUDX -85.3685 -70.8901 59.4571 PRESSURE: 688 -4565.94 -144.578 -104.222 -144.578 -4640.07 25.3255 -104.222 25.3255 -4306.6 GPRESSURE: 688 -4586.74 -161.067 -112.047 -152.257 -4641.6 36.2157 -106.291 28.7998 -4306.33 ENERGY: 688 2427.9507 3618.5267 5738.0114 13.6084 -86995.9121 1259.7190 0.0000 0.0000 0.0000 -73938.0959 0.0000 -73938.0959 -73938.0959 0.0000 -4504.2001 -4511.5542 329585.6008 -4504.2001 -4511.5542 LINE MINIMIZER BRACKET: DX 2.70112e-07 2.43101e-06 DU -0.000155385 0.00271167 DUDX -70.8901 -57.8591 59.4571 PRESSURE: 689 -4565.95 -144.582 -104.224 -144.582 -4640.08 25.3269 -104.224 25.3269 -4306.61 GPRESSURE: 689 -4586.75 -161.072 -112.048 -152.261 -4641.61 36.2175 -106.291 28.8015 -4306.34 ENERGY: 689 2427.9537 3618.5300 5738.0110 13.6087 -86995.9204 1259.7214 0.0000 0.0000 0.0000 -73938.0956 0.0000 -73938.0956 -73938.0956 0.0000 -4504.2135 -4511.5661 329585.6008 -4504.2135 -4511.5661 LINE MINIMIZER BRACKET: DX 2.70112e-07 2.43101e-07 DU -0.000155385 0.000276348 DUDX -70.8901 -57.8591 -46.1328 PRESSURE: 690 -4565.94 -144.578 -104.222 -144.578 -4640.07 25.3255 -104.222 25.3255 -4306.6 GPRESSURE: 690 -4586.74 -161.067 -112.047 -152.257 -4641.6 36.2157 -106.291 28.7998 -4306.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2427.9507 3618.5267 5738.0114 13.6084 -86995.9121 1259.7190 0.0000 0.0000 0.0000 -73938.0959 0.0000 -73938.0959 -73938.0959 0.0000 -4504.2001 -4511.5542 329585.6008 -4504.2001 -4511.5542 LINE MINIMIZER REDUCING GRADIENT FROM 63266.1 TO 63.2661 PRESSURE: 691 -4552.68 -144.198 -109.622 -144.198 -4628.26 21.2082 -109.622 21.2082 -4299.54 GPRESSURE: 691 -4570.96 -158.891 -115.677 -150.974 -4626.53 34.9182 -110.039 26.2871 -4293.7 ENERGY: 691 2424.2491 3618.5468 5737.1942 13.5139 -87010.6527 1261.9576 0.0000 0.0000 0.0000 -73955.1912 0.0000 -73955.1912 -73955.1912 0.0000 -4493.4918 -4497.0651 329585.6008 -4493.4918 -4497.0651 PRESSURE: 692 -4544.44 -143.642 -114.982 -143.642 -4621.34 17.1379 -114.982 17.1379 -4297.16 GPRESSURE: 692 -4555.49 -156.642 -119.288 -149.593 -4611.65 33.7577 -113.758 23.9074 -4281.09 ENERGY: 692 2425.3171 3620.2352 5736.4357 13.4492 -87025.6054 1264.9451 0.0000 0.0000 0.0000 -73965.2231 0.0000 -73965.2231 -73965.2231 0.0000 -4487.6490 -4482.7425 329585.6008 -4487.6490 -4482.7425 PRESSURE: 693 -4542.24 -142.165 -125.312 -142.165 -4621.37 9.2753 -125.312 9.2753 -4306.55 GPRESSURE: 693 -4524.61 -152.078 -126.182 -146.723 -4581.62 31.9481 -120.86 19.6449 -4255.98 ENERGY: 693 2441.8265 3628.6112 5735.0947 13.4096 -87055.7476 1273.2127 0.0000 0.0000 0.0000 -73963.5929 0.0000 -73963.5929 -73963.5929 0.0000 -4490.0490 -4454.0698 329585.6008 -4490.0490 -4454.0698 LINE MINIMIZER BRACKET: DX 0.000325781 0.000651562 DU -10.0319 1.63028 DUDX -41541.8 -19752.2 24098.6 PRESSURE: 694 -4541.03 -143.052 -119.561 -143.052 -4618.86 13.6287 -119.561 13.6287 -4298.91 GPRESSURE: 694 -4541.69 -154.634 -122.337 -148.338 -4598.16 32.8976 -116.898 21.9628 -4269.84 ENERGY: 694 2430.2723 3623.1300 5735.8116 13.4169 -87038.8325 1268.2330 0.0000 0.0000 0.0000 -73967.9685 0.0000 -73967.9685 -73967.9685 0.0000 -4486.2692 -4469.8947 329585.6008 -4486.2692 -4469.8947 LINE MINIMIZER BRACKET: DX 0.000289152 0.000362409 DU -2.7454 4.37568 DUDX -19752.2 -342.59 24098.6 PRESSURE: 695 -4540.89 -142.965 -120.174 -142.965 -4618.84 13.1909 -120.174 13.1909 -4299.39 GPRESSURE: 695 -4539.98 -154.372 -122.758 -148.175 -4596.49 32.7968 -117.331 21.7266 -4268.43 ENERGY: 695 2431.1599 3623.5854 5735.7366 13.4145 -87040.5106 1268.6878 0.0000 0.0000 0.0000 -73967.9264 0.0000 -73967.9264 -73967.9264 0.0000 -4486.3756 -4468.3036 329585.6008 -4486.3756 -4468.3036 LINE MINIMIZER BRACKET: DX 0.000289152 3.62409e-05 DU -2.7454 0.042171 DUDX -19752.2 -342.59 2095.59 PRESSURE: 696 -4541.02 -143.037 -119.637 -143.037 -4618.86 13.5789 -119.637 13.5789 -4298.97 GPRESSURE: 696 -4541.5 -154.599 -122.391 -148.315 -4597.97 32.8858 -116.954 21.9362 -4269.68 ENERGY: 696 2430.3703 3623.1808 5735.8030 13.4166 -87039.0267 1268.2843 0.0000 0.0000 0.0000 -73967.9717 0.0000 -73967.9717 -73967.9717 0.0000 -4486.2824 -4469.7180 329585.6008 -4486.2824 -4469.7180 LINE MINIMIZER BRACKET: DX 4.1215e-06 3.21194e-05 DU -0.00313791 0.0453089 DUDX -342.59 -65.2508 2095.59 PRESSURE: 697 -4541 -143.034 -119.691 -143.034 -4618.84 13.5374 -119.691 13.5374 -4298.99 GPRESSURE: 697 -4541.34 -154.58 -122.429 -148.305 -4597.81 32.8742 -116.992 21.9128 -4269.54 ENERGY: 697 2430.4471 3623.2205 5735.7964 13.4164 -87039.1628 1268.3243 0.0000 0.0000 0.0000 -73967.9581 0.0000 -73967.9581 -73967.9581 0.0000 -4486.2753 -4469.5620 329585.6008 -4486.2753 -4469.5620 LINE MINIMIZER BRACKET: DX 4.1215e-06 3.21194e-06 DU -0.00313791 0.0135858 DUDX -342.59 -65.2508 150.832 PRESSURE: 698 -4541.02 -143.035 -119.642 -143.035 -4618.86 13.5729 -119.642 13.5729 -4298.97 GPRESSURE: 698 -4541.49 -154.595 -122.395 -148.312 -4597.96 32.883 -116.957 21.9319 -4269.67 ENERGY: 698 2430.3779 3623.1847 5735.8024 13.4166 -87039.0413 1268.2883 0.0000 0.0000 0.0000 -73967.9714 0.0000 -73967.9714 -73967.9714 0.0000 -4486.2829 -4469.7038 329585.6008 -4486.2829 -4469.7038 LINE MINIMIZER BRACKET: DX 4.1215e-06 3.21194e-07 DU -0.00313791 0.000267771 DUDX -342.59 -65.2508 -43.6466 PRESSURE: 699 -4541.02 -143.037 -119.637 -143.037 -4618.86 13.5789 -119.637 13.5789 -4298.97 GPRESSURE: 699 -4541.5 -154.599 -122.391 -148.315 -4597.97 32.8858 -116.954 21.9362 -4269.68 ENERGY: 699 2430.3703 3623.1808 5735.8030 13.4166 -87039.0266 1268.2843 0.0000 0.0000 0.0000 -73967.9716 0.0000 -73967.9716 -73967.9716 0.0000 -4486.2824 -4469.7180 329585.6008 -4486.2824 -4469.7180 LINE MINIMIZER REDUCING GRADIENT FROM 51594.3 TO 51.5943 PRESSURE: 700 -4552.22 -142.147 -117.798 -142.147 -4631.4 16.2846 -117.798 16.2846 -4295.25 GPRESSURE: 700 -4547.34 -154.738 -119.826 -148.59 -4607.84 34.5924 -115.363 23.1957 -4269.91 TIMING: 700 CPU: 7.66124, 0.0101339/step Wall: 7.66124, 0.0101338/step, 0.00928935 hours remaining, 3628.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 2428.0776 3621.4390 5735.0991 13.0778 -87051.9120 1270.2185 0.0000 0.0000 0.0000 -73984.0000 0.0000 -73984.0000 -73984.0000 0.0000 -4492.9580 -4475.0315 329585.6008 -4492.9580 -4475.0315 PRESSURE: 701 -4567.26 -141.266 -115.79 -141.266 -4647.78 18.9691 -115.79 18.9691 -4295.4 GPRESSURE: 701 -4553.15 -155.005 -117.142 -148.993 -4617.58 36.3668 -113.646 24.5378 -4270.16 ENERGY: 701 2428.6677 3620.9217 5734.4595 12.8375 -87064.9240 1272.7727 0.0000 0.0000 0.0000 -73995.2650 0.0000 -73995.2650 -73995.2650 0.0000 -4503.4802 -4480.2965 329585.6008 -4503.4802 -4480.2965 PRESSURE: 702 -4609.17 -138.961 -111.801 -138.961 -4692.21 24.2655 -111.801 24.2655 -4307.59 GPRESSURE: 702 -4564.92 -155.341 -111.984 -149.542 -4636.88 40.1077 -110.345 27.4513 -4271.03 ENERGY: 702 2438.5058 3623.5579 5733.3778 12.6562 -87091.5708 1279.7723 0.0000 0.0000 0.0000 -74003.7009 0.0000 -74003.7009 -74003.7009 0.0000 -4536.3224 -4490.9417 329585.6008 -4536.3224 -4490.9417 PRESSURE: 703 -4738.13 -133.269 -103.567 -133.269 -4826.75 34.716 -103.567 34.716 -4378.75 GPRESSURE: 703 -4586.85 -156.269 -102.04 -150.75 -4673.72 48.3266 -103.93 34.1799 -4273.3 ENERGY: 703 2493.0844 3643.4964 5732.0356 13.5203 -87146.4265 1301.6029 0.0000 0.0000 0.0000 -73962.6870 0.0000 -73962.6870 -73962.6870 0.0000 -4647.8779 -4511.2909 329585.6008 -4647.8779 -4511.2909 LINE MINIMIZER BRACKET: DX 0.000714274 0.00142855 DU -8.43592 41.0139 DUDX -25044.2 1650.45 55870 PRESSURE: 704 -4604.28 -139.191 -112.208 -139.191 -4687.07 23.7821 -112.208 23.7821 -4305.68 GPRESSURE: 704 -4563.75 -155.289 -112.5 -149.469 -4634.96 39.7676 -110.676 27.1907 -4270.94 ENERGY: 704 2437.0015 3623.0741 5733.4739 12.6562 -87088.8778 1278.9574 0.0000 0.0000 0.0000 -74003.7146 0.0000 -74003.7146 -74003.7146 0.0000 -4532.3421 -4489.8819 329585.6008 -4532.3421 -4489.8819 LINE MINIMIZER BRACKET: DX 0.000642846 7.14274e-05 DU -8.44968 0.0137591 DUDX -25044.2 -1028.06 1650.45 PRESSURE: 705 -4606.32 -139.084 -112.048 -139.084 -4689.19 23.9743 -112.048 23.9743 -4306.43 GPRESSURE: 705 -4564.25 -155.302 -112.293 -149.49 -4635.74 39.8984 -110.548 27.2902 -4270.94 ENERGY: 705 2437.6209 3623.2719 5733.4331 12.6557 -87089.9935 1279.2974 0.0000 0.0000 0.0000 -74003.7145 0.0000 -74003.7145 -74003.7145 0.0000 -4533.9787 -4490.3073 329585.6008 -4533.9787 -4490.3073 LINE MINIMIZER BRACKET: DX 0.000642846 3.00779e-05 DU -8.44968 8.75887e-05 DUDX -25044.2 -1028.06 99.7154 LINE MINIMIZER REDUCING GRADIENT FROM 53331.6 TO 53.3316 PRESSURE: 706 -4597.43 -147.519 -113.917 -147.519 -4669.74 22.1636 -113.917 22.1636 -4306.1 GPRESSURE: 706 -4559.84 -161.567 -113.795 -153.875 -4629.73 30.491 -117.561 19.5784 -4281.28 ENERGY: 706 2433.3490 3616.8629 5732.2858 12.5357 -87106.3418 1283.7530 0.0000 0.0000 0.0000 -74027.5553 0.0000 -74027.5553 -74027.5553 0.0000 -4524.4232 -4490.2819 329585.6008 -4524.4232 -4490.2819 PRESSURE: 707 -4604.72 -155.058 -116.544 -155.058 -4666.01 20.1428 -116.544 20.1428 -4323.32 GPRESSURE: 707 -4555.9 -167.418 -116.3 -157.852 -4623.4 21.0748 -125.57 11.9238 -4293.45 ENERGY: 707 2446.4053 3616.3025 5731.3509 12.6265 -87123.3082 1290.8876 0.0000 0.0000 0.0000 -74025.7354 0.0000 -74025.7354 -74025.7354 0.0000 -4531.3503 -4490.9178 329585.6008 -4531.3503 -4490.9178 LINE MINIMIZER BRACKET: DX 0.000687733 0.000687733 DU -23.8408 1.81997 DUDX -53331.6 -16085.3 21206.6 PRESSURE: 708 -4598.65 -150.853 -115.009 -150.853 -4666.25 21.3135 -115.009 21.3135 -4311.33 GPRESSURE: 708 -4558.16 -164.118 -114.8 -155.614 -4627.09 26.4393 -120.931 16.2744 -4286.28 ENERGY: 708 2436.8336 3615.9050 5731.8581 12.5486 -87113.5767 1286.4858 0.0000 0.0000 0.0000 -74029.9455 0.0000 -74029.9455 -74029.9455 0.0000 -4525.4109 -4490.5082 329585.6008 -4525.4109 -4490.5082 LINE MINIMIZER BRACKET: DX 0.000295286 0.000392446 DU -2.39017 4.21013 DUDX -16085.3 -84.6824 21206.6 PRESSURE: 709 -4598.98 -151.303 -115.123 -151.303 -4665.97 21.1827 -115.123 21.1827 -4312.27 GPRESSURE: 709 -4557.89 -164.469 -114.907 -155.86 -4626.69 25.8853 -121.351 15.8244 -4286.96 ENERGY: 709 2437.5370 3615.8589 5731.8043 12.5533 -87114.5190 1286.8863 0.0000 0.0000 0.0000 -74029.8791 0.0000 -74029.8791 -74029.8791 0.0000 -4525.7382 -4490.5149 329585.6008 -4525.7382 -4490.5149 LINE MINIMIZER BRACKET: DX 0.000295286 3.92446e-05 DU -2.39017 0.0663879 DUDX -16085.3 -84.6824 2042.79 PRESSURE: 710 -4598.68 -150.901 -115.027 -150.901 -4666.22 21.2952 -115.027 21.2952 -4311.45 GPRESSURE: 710 -4558.13 -164.157 -114.817 -155.64 -4627.05 26.3788 -120.979 16.2235 -4286.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2436.9014 3615.8995 5731.8527 12.5491 -87113.6764 1286.5255 0.0000 0.0000 0.0000 -74029.9482 0.0000 -74029.9482 -74029.9482 0.0000 -4525.4478 -4490.5156 329585.6008 -4525.4478 -4490.5156 LINE MINIMIZER BRACKET: DX 3.92446e-06 3.53202e-05 DU -0.00270564 0.0690935 DUDX -84.6824 127.984 2042.79 PRESSURE: 711 -4598.67 -150.897 -115.026 -150.897 -4666.22 21.299 -115.026 21.299 -4311.43 GPRESSURE: 711 -4558.14 -164.154 -114.817 -155.638 -4627.05 26.3867 -120.975 16.2307 -4286.36 ENERGY: 711 2436.8946 3615.9001 5731.8533 12.5490 -87113.6646 1286.5215 0.0000 0.0000 0.0000 -74029.9462 0.0000 -74029.9462 -74029.9462 0.0000 -4525.4419 -4490.5129 329585.6008 -4525.4419 -4490.5129 LINE MINIMIZER BRACKET: DX 3.92446e-07 3.53202e-05 DU -0.00204022 0.0690935 DUDX 106.695 127.984 2042.79 PRESSURE: 712 -4598.68 -150.901 -115.027 -150.901 -4666.22 21.2952 -115.027 21.2952 -4311.45 GPRESSURE: 712 -4558.13 -164.157 -114.817 -155.64 -4627.05 26.3788 -120.979 16.2235 -4286.37 ENERGY: 712 2436.9014 3615.8995 5731.8527 12.5491 -87113.6764 1286.5255 0.0000 0.0000 0.0000 -74029.9482 0.0000 -74029.9482 -74029.9482 0.0000 -4525.4478 -4490.5156 329585.6008 -4525.4478 -4490.5156 LINE MINIMIZER REDUCING GRADIENT FROM 52810.2 TO 52.8102 PRESSURE: 713 -4580.29 -150.882 -113.667 -150.882 -4651.76 25.0947 -113.667 25.0947 -4293.49 GPRESSURE: 713 -4550.46 -160.387 -113.075 -150.22 -4624.91 29.6356 -122.027 20.1971 -4275.71 ENERGY: 713 2432.7024 3610.9771 5731.1213 12.4000 -87120.8345 1288.2971 0.0000 0.0000 0.0000 -74045.3366 0.0000 -74045.3366 -74045.3366 0.0000 -4508.5104 -4483.6929 329585.6008 -4508.5104 -4483.6929 PRESSURE: 714 -4565.88 -150.658 -112.292 -150.658 -4641.29 28.9588 -112.292 28.9588 -4279.58 GPRESSURE: 714 -4542.85 -156.512 -111.388 -144.688 -4622.79 33.0017 -123.107 24.2872 -4265.21 ENERGY: 714 2431.7032 3607.4386 5730.4534 12.2861 -87128.1513 1290.6560 0.0000 0.0000 0.0000 -74055.6141 0.0000 -74055.6141 -74055.6141 0.0000 -4495.5832 -4476.9462 329585.6008 -4495.5832 -4476.9462 PRESSURE: 715 -4548.75 -150.049 -109.456 -150.049 -4632.26 36.719 -109.456 36.719 -4264.38 GPRESSURE: 715 -4527.56 -148.891 -108.121 -133.771 -4618.49 39.897 -125.377 32.6497 -4245.07 ENERGY: 715 2439.3104 3604.5101 5729.3087 12.1635 -87143.3222 1297.1744 0.0000 0.0000 0.0000 -74060.8552 0.0000 -74060.8552 -74060.8552 0.0000 -4481.7927 -4463.7073 329585.6008 -4481.7927 -4463.7073 PRESSURE: 716 -4560.6 -146.77 -103.495 -146.77 -4660.9 52.8252 -103.495 52.8252 -4284 GPRESSURE: 716 -4495.98 -132.647 -102.099 -110.959 -4608.89 54.7277 -130.31 50.5371 -4207.77 ENERGY: 716 2493.1955 3615.2257 5727.7762 12.3379 -87175.4997 1317.7315 0.0000 0.0000 0.0000 -74009.2329 0.0000 -74009.2329 -74009.2329 0.0000 -4501.8296 -4437.5461 329585.6008 -4501.8296 -4437.5461 LINE MINIMIZER BRACKET: DX 0.000682064 0.00136413 DU -5.24109 51.6223 DUDX -22787.1 7365.1 68487.7 PRESSURE: 717 -4551.49 -150.206 -110.108 -150.206 -4632.93 34.7586 -110.108 34.7586 -4266.51 GPRESSURE: 717 -4531.3 -150.729 -108.849 -136.409 -4619.47 38.1313 -124.757 30.5239 -4249.87 ENERGY: 717 2436.2639 3604.7158 5729.5653 12.1805 -87139.5090 1295.3543 0.0000 0.0000 0.0000 -74061.4292 0.0000 -74061.4292 -74061.4292 0.0000 -4483.6429 -4466.8780 329585.6008 -4483.6429 -4466.8780 LINE MINIMIZER BRACKET: DX 0.000515163 0.000166901 DU -5.81516 0.574071 DUDX -22787.1 -31.2287 7365.1 LINE MINIMIZER REDUCING GRADIENT FROM 50979.1 TO 50.9791 PRESSURE: 718 -4580.21 -150.463 -104.735 -150.463 -4663.48 40.3326 -104.735 40.3326 -4282.88 GPRESSURE: 718 -4552.96 -148.307 -100.735 -130.66 -4639.36 49.0586 -121.401 42.8997 -4260.42 ENERGY: 718 2437.1573 3600.7480 5728.4440 12.1040 -87164.6050 1300.9796 0.0000 0.0000 0.0000 -74085.1721 0.0000 -74085.1721 -74085.1721 0.0000 -4508.8555 -4484.2470 329585.6008 -4508.8555 -4484.2470 PRESSURE: 719 -4624.42 -150.159 -99.2642 -150.159 -4709.29 45.6719 -99.2642 45.6719 -4315.25 GPRESSURE: 719 -4575.02 -145.84 -92.6955 -124.847 -4659.05 59.9792 -118.102 55.2598 -4271.84 ENERGY: 719 2452.9029 3602.1330 5727.6945 12.4046 -87190.1705 1308.9360 0.0000 0.0000 0.0000 -74086.0995 0.0000 -74086.0995 -74086.0995 0.0000 -4549.6499 -4501.9692 329585.6008 -4549.6499 -4501.9692 PRESSURE: 720 -4759.95 -147.974 -87.9114 -147.974 -4847.44 55.4587 -87.9114 55.4587 -4427.94 GPRESSURE: 720 -4620.77 -140.801 -76.6564 -113.074 -4698.77 81.6008 -111.528 79.7429 -4297.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2529.4474 3621.0201 5727.2437 14.1331 -87243.3484 1332.1974 0.0000 0.0000 0.0000 -74019.3066 0.0000 -74019.3066 -74019.3066 0.0000 -4678.4436 -4538.8958 329585.6008 -4678.4436 -4538.8958 LINE MINIMIZER BRACKET: DX 0.000685257 0.00137051 DU -0.927394 66.7929 DUDX -18000.9 15197.7 82687.7 PRESSURE: 721 -4602.04 -150.404 -101.768 -150.404 -4686.35 43.2185 -101.768 43.2185 -4298.31 GPRESSURE: 721 -4564.68 -147.018 -96.3555 -127.56 -4650.02 54.9335 -119.588 49.5534 -4266.39 ENERGY: 721 2443.8240 3600.8316 5727.9939 12.2198 -87178.2950 1304.9884 0.0000 0.0000 0.0000 -74088.4372 0.0000 -74088.4372 -74088.4372 0.0000 -4528.8964 -4493.6968 329585.6008 -4528.8964 -4493.6968 LINE MINIMIZER BRACKET: DX 0.000370645 0.000314613 DU -3.26506 2.33767 DUDX -18000.9 -80.0766 15197.7 PRESSURE: 722 -4604.09 -150.381 -101.504 -150.381 -4688.45 43.4618 -101.504 43.4618 -4299.83 GPRESSURE: 722 -4565.67 -146.896 -95.9715 -127.284 -4650.88 55.433 -119.425 50.1184 -4266.91 ENERGY: 722 2444.5904 3600.9109 5727.9606 12.2347 -87179.4481 1305.3605 0.0000 0.0000 0.0000 -74088.3911 0.0000 -74088.3911 -74088.3911 0.0000 -4530.7893 -4494.4857 329585.6008 -4530.7893 -4494.4857 LINE MINIMIZER BRACKET: DX 0.000370645 3.14613e-05 DU -3.26506 0.0461236 DUDX -18000.9 -80.0766 1444.61 PRESSURE: 723 -4602.25 -150.411 -101.735 -150.411 -4686.54 43.2416 -101.735 43.2416 -4298.47 GPRESSURE: 723 -4564.79 -147.016 -96.3107 -127.541 -4650.09 54.9825 -119.565 49.6086 -4266.46 ENERGY: 723 2443.8993 3600.8390 5727.9905 12.2213 -87178.4132 1305.0254 0.0000 0.0000 0.0000 -74088.4377 0.0000 -74088.4377 -74088.4377 0.0000 -4529.0877 -4493.7791 329585.6008 -4529.0877 -4493.7791 LINE MINIMIZER BRACKET: DX 3.14613e-06 2.83151e-05 DU -0.000541578 0.0466652 DUDX -80.0766 72.5859 1444.61 PRESSURE: 724 -4602.22 -150.412 -101.741 -150.412 -4686.52 43.2393 -101.741 43.2393 -4298.44 GPRESSURE: 724 -4564.77 -147.018 -96.3187 -127.546 -4650.08 54.9766 -119.57 49.6015 -4266.44 ENERGY: 724 2443.8881 3600.8379 5727.9910 12.2211 -87178.3951 1305.0199 0.0000 0.0000 0.0000 -74088.4371 0.0000 -74088.4371 -74088.4371 0.0000 -4529.0586 -4493.7661 329585.6008 -4529.0586 -4493.7661 LINE MINIMIZER BRACKET: DX 4.66569e-07 2.83151e-05 DU -0.000659255 0.0466652 DUDX 49.9476 72.5859 1444.61 PRESSURE: 725 -4602.25 -150.411 -101.735 -150.411 -4686.54 43.2416 -101.735 43.2416 -4298.47 GPRESSURE: 725 -4564.79 -147.016 -96.3107 -127.541 -4650.09 54.9825 -119.565 49.6086 -4266.46 ENERGY: 725 2443.8993 3600.8390 5727.9905 12.2213 -87178.4132 1305.0254 0.0000 0.0000 0.0000 -74088.4377 0.0000 -74088.4377 -74088.4377 0.0000 -4529.0877 -4493.7790 329585.6008 -4529.0877 -4493.7790 LINE MINIMIZER REDUCING GRADIENT FROM 50152.7 TO 50.1527 PRESSURE: 726 -4582.85 -147.629 -110.725 -147.629 -4667.67 41.29 -110.725 41.29 -4298.6 GPRESSURE: 726 -4538.03 -150.025 -104.473 -126.69 -4621.3 55.0198 -127.392 48.7401 -4260.53 ENERGY: 726 2445.6495 3597.6728 5726.9768 12.1577 -87204.2593 1310.4357 0.0000 0.0000 0.0000 -74111.3668 0.0000 -74111.3668 -74111.3668 0.0000 -4516.3764 -4473.2894 329585.6008 -4516.3764 -4473.2894 PRESSURE: 727 -4579.39 -144.478 -119.843 -144.478 -4664.38 39.5643 -119.843 39.5643 -4313.98 GPRESSURE: 727 -4512.4 -153.119 -112.915 -125.945 -4593.03 55.4923 -135.464 48.2842 -4255.1 ENERGY: 727 2462.2628 3600.0537 5726.1934 12.2427 -87230.7234 1318.1403 0.0000 0.0000 0.0000 -74111.8304 0.0000 -74111.8304 -74111.8304 0.0000 -4519.2513 -4453.5128 329585.6008 -4519.2513 -4453.5128 PRESSURE: 728 -4619.95 -137.06 -139.463 -137.06 -4703.31 37.3505 -139.463 37.3505 -4390.34 GPRESSURE: 728 -4464.07 -159.481 -131.568 -124.645 -4536.98 58.2651 -153.216 49.1255 -4245.42 ENERGY: 728 2540.1992 3621.4635 5725.2923 12.8569 -87285.2560 1340.7480 0.0000 0.0000 0.0000 -74044.6962 0.0000 -74044.6962 -74044.6962 0.0000 -4571.2000 -4415.4896 329585.6008 -4571.2000 -4415.4896 LINE MINIMIZER BRACKET: DX 0.000679921 0.00135984 DU -0.463676 67.1342 DUDX -17111.8 16014.6 82882.7 PRESSURE: 729 -4579.1 -146.071 -115.427 -146.071 -4664.15 40.3376 -115.427 40.3376 -4304.71 GPRESSURE: 729 -4524.59 -151.659 -108.802 -126.329 -4606.66 55.1806 -131.535 48.4301 -4257.66 ENERGY: 729 2452.4406 3598.2196 5726.5408 12.1834 -87218.0027 1314.1545 0.0000 0.0000 0.0000 -74114.4638 0.0000 -74114.4638 -74114.4638 0.0000 -4515.9876 -4462.9698 329585.6008 -4515.9876 -4462.9698 LINE MINIMIZER BRACKET: DX 0.000353846 0.000326075 DU -3.09702 2.63334 DUDX -17111.8 110.697 16014.6 PRESSURE: 730 -4579.3 -146.245 -114.938 -146.245 -4664.32 40.438 -114.938 40.438 -4303.93 GPRESSURE: 730 -4525.94 -151.507 -108.347 -126.379 -4608.12 55.166 -131.101 48.4677 -4257.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2451.5804 3598.0973 5726.5816 12.1790 -87216.6314 1313.7544 0.0000 0.0000 0.0000 -74114.4387 0.0000 -74114.4387 -74114.4387 0.0000 -4515.8492 -4464.0059 329585.6008 -4515.8492 -4464.0059 LINE MINIMIZER BRACKET: DX 3.53846e-05 0.000326075 DU -0.0250788 2.63334 DUDX -1612.94 110.697 16014.6 PRESSURE: 731 -4579.11 -146.09 -115.378 -146.09 -4664.16 40.3514 -115.378 40.3514 -4304.62 GPRESSURE: 731 -4524.72 -151.645 -108.757 -126.336 -4606.81 55.1831 -131.492 48.4373 -4257.67 ENERGY: 731 2452.3528 3598.2067 5726.5448 12.1829 -87217.8595 1314.1142 0.0000 0.0000 0.0000 -74114.4580 0.0000 -74114.4580 -74114.4580 0.0000 -4515.9648 -4463.0662 329585.6008 -4515.9648 -4463.0662 LINE MINIMIZER BRACKET: DX 3.53846e-06 0.000326075 DU -0.00575011 2.63334 DUDX -61.6457 110.697 16014.6 PRESSURE: 732 -4579.11 -146.073 -115.421 -146.073 -4664.15 40.3391 -115.421 40.3391 -4304.71 GPRESSURE: 732 -4524.61 -151.657 -108.797 -126.33 -4606.68 55.181 -131.529 48.4309 -4257.66 ENERGY: 732 2452.4318 3598.2183 5726.5412 12.1834 -87217.9901 1314.1505 0.0000 0.0000 0.0000 -74114.4650 0.0000 -74114.4650 -74114.4650 0.0000 -4515.9873 -4462.9815 329585.6008 -4515.9873 -4462.9815 LINE MINIMIZER BRACKET: DX 3.18461e-06 3.53846e-07 DU -0.00697628 0.00122617 DUDX -61.6457 93.4504 110.697 PRESSURE: 733 -4579.11 -146.075 -115.417 -146.075 -4664.15 40.3398 -115.417 40.3398 -4304.7 GPRESSURE: 733 -4524.62 -151.656 -108.793 -126.33 -4606.69 55.1807 -131.526 48.4311 -4257.66 ENERGY: 733 2452.4239 3598.2171 5726.5416 12.1833 -87217.9778 1314.1469 0.0000 0.0000 0.0000 -74114.4651 0.0000 -74114.4651 -74114.4651 0.0000 -4515.9859 -4462.9909 329585.6008 -4515.9859 -4462.9909 LINE MINIMIZER BRACKET: DX 2.86615e-06 3.18461e-07 DU -0.00704953 7.32497e-05 DUDX -61.6457 77.9357 93.4504 PRESSURE: 734 -4579.11 -146.076 -115.413 -146.076 -4664.15 40.3397 -115.413 40.3397 -4304.69 GPRESSURE: 734 -4524.63 -151.655 -108.79 -126.331 -4606.7 55.1795 -131.523 48.4305 -4257.67 ENERGY: 734 2452.4168 3598.2160 5726.5419 12.1833 -87217.9668 1314.1436 0.0000 0.0000 0.0000 -74114.4652 0.0000 -74114.4652 -74114.4652 0.0000 -4515.9848 -4462.9994 329585.6008 -4515.9848 -4462.9994 LINE MINIMIZER BRACKET: DX 2.57954e-06 2.86615e-07 DU -0.00719198 0.000142452 DUDX -61.6457 63.9644 77.9357 PRESSURE: 735 -4579.11 -146.077 -115.409 -146.077 -4664.15 40.3402 -115.409 40.3402 -4304.69 GPRESSURE: 735 -4524.64 -151.654 -108.786 -126.331 -4606.71 55.1793 -131.519 48.4305 -4257.67 ENERGY: 735 2452.4104 3598.2151 5726.5422 12.1832 -87217.9569 1314.1407 0.0000 0.0000 0.0000 -74114.4654 0.0000 -74114.4654 -74114.4654 0.0000 -4515.9838 -4463.0070 329585.6008 -4515.9838 -4463.0070 LINE MINIMIZER BRACKET: DX 2.32158e-06 2.57954e-07 DU -0.00735164 0.000159665 DUDX -61.6457 51.405 63.9644 PRESSURE: 736 -4579.11 -146.08 -115.411 -146.08 -4664.15 40.3431 -115.411 40.3431 -4304.68 GPRESSURE: 736 -4524.65 -151.654 -108.787 -126.333 -4606.72 55.1814 -131.521 48.4329 -4257.66 ENERGY: 736 2452.4046 3598.2143 5726.5424 12.1832 -87217.9448 1314.1380 0.0000 0.0000 0.0000 -74114.4623 0.0000 -74114.4623 -74114.4623 0.0000 -4515.9791 -4463.0100 329585.6008 -4515.9791 -4463.0100 LINE MINIMIZER BRACKET: DX 2.32158e-07 2.57954e-07 DU -0.00311608 0.000159665 DUDX 40.1185 51.405 63.9644 PRESSURE: 737 -4579.11 -146.077 -115.409 -146.077 -4664.15 40.3402 -115.409 40.3402 -4304.69 GPRESSURE: 737 -4524.64 -151.654 -108.786 -126.331 -4606.71 55.1793 -131.519 48.4305 -4257.67 ENERGY: 737 2452.4104 3598.2151 5726.5422 12.1832 -87217.9570 1314.1407 0.0000 0.0000 0.0000 -74114.4654 0.0000 -74114.4654 -74114.4654 0.0000 -4515.9838 -4463.0070 329585.6008 -4515.9838 -4463.0070 LINE MINIMIZER REDUCING GRADIENT FROM 52228.1 TO 52.2281 PRESSURE: 738 -4581.5 -142.706 -113.809 -142.706 -4672.55 49.8714 -113.809 49.8714 -4311.65 GPRESSURE: 738 -4540.9 -154.621 -112.024 -125.66 -4632 63.804 -131.802 54.4951 -4264.35 ENERGY: 738 2444.7729 3599.1899 5725.4914 11.8781 -87239.4409 1319.2963 0.0000 0.0000 0.0000 -74138.8124 0.0000 -74138.8124 -74138.8124 0.0000 -4521.9027 -4479.0832 329585.6008 -4521.9027 -4479.0832 PRESSURE: 739 -4600.1 -138.768 -112.148 -138.768 -4696.79 58.4966 -112.148 58.4966 -4334.03 GPRESSURE: 739 -4557.71 -157.539 -115.458 -124.919 -4657.44 72.116 -132.243 60.2734 -4271.15 ENERGY: 739 2450.0407 3605.1763 5724.6739 11.7390 -87261.6168 1326.7690 0.0000 0.0000 0.0000 -74143.2179 0.0000 -74143.2179 -74143.2179 0.0000 -4543.6396 -4495.4324 329585.6008 -4543.6396 -4495.4324 PRESSURE: 740 -4684.71 -129.062 -108.191 -129.062 -4791.72 73.4047 -108.191 73.4047 -4424.7 GPRESSURE: 740 -4591.39 -163.01 -122.394 -123.143 -4707.84 88.1733 -133.112 71.3455 -4284.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2499.6423 3632.2116 5723.7443 11.9490 -87307.5896 1349.0419 0.0000 0.0000 0.0000 -74091.0005 0.0000 -74091.0005 -74091.0005 0.0000 -4633.7081 -4527.9441 329585.6008 -4633.7081 -4527.9441 LINE MINIMIZER BRACKET: DX 0.000657527 0.00131505 DU -4.40553 52.2174 DUDX -21854.8 8720.79 70906 PRESSURE: 741 -4593.15 -139.952 -112.611 -139.952 -4688.28 56.1104 -112.611 56.1104 -4326.07 GPRESSURE: 741 -4552.85 -156.737 -114.459 -125.142 -4650.18 69.7547 -132.085 58.6271 -4269.14 ENERGY: 741 2447.2393 3602.9750 5724.8813 11.7616 -87255.2242 1324.4161 0.0000 0.0000 0.0000 -74143.9509 0.0000 -74143.9509 -74143.9509 0.0000 -4535.8329 -4490.7258 329585.6008 -4535.8329 -4490.7258 LINE MINIMIZER BRACKET: DX 0.000471606 0.000185921 DU -5.13849 0.732962 DUDX -21854.8 50.3512 8720.79 LINE MINIMIZER REDUCING GRADIENT FROM 49310.9 TO 49.3109 PRESSURE: 742 -4556.89 -134.214 -115.54 -134.214 -4645.29 56.0196 -115.54 56.0196 -4308.55 GPRESSURE: 742 -4538.19 -149.006 -118.796 -119.525 -4635.11 72.1894 -135.608 60.554 -4263.82 ENERGY: 742 2438.0612 3602.9845 5723.8777 11.6165 -87271.7517 1328.3276 0.0000 0.0000 0.0000 -74166.8843 0.0000 -74166.8843 -74166.8843 0.0000 -4503.5763 -4479.0393 329585.6008 -4503.5763 -4479.0393 PRESSURE: 743 -4535.13 -128.221 -117.869 -128.221 -4617.25 55.5453 -117.869 55.5453 -4306.26 GPRESSURE: 743 -4523.2 -141.576 -122.961 -114.213 -4620.25 74.5196 -138.936 62.4401 -4259.35 ENERGY: 743 2442.2660 3607.6963 5723.1001 11.7379 -87288.7586 1334.4537 0.0000 0.0000 0.0000 -74169.5044 0.0000 -74169.5044 -74169.5044 0.0000 -4486.2152 -4467.6018 329585.6008 -4486.2152 -4467.6018 PRESSURE: 744 -4535.43 -115.163 -121.09 -115.163 -4605.59 53.2256 -121.09 53.2256 -4347.6 GPRESSURE: 744 -4492.37 -127.356 -131.11 -104.207 -4590.8 78.63 -145.314 65.8202 -4253.05 ENERGY: 744 2491.0539 3631.2900 5722.2177 12.7944 -87324.4974 1353.7002 0.0000 0.0000 0.0000 -74113.4412 0.0000 -74113.4412 -74113.4412 0.0000 -4496.2097 -4445.4091 329585.6008 -4496.2097 -4445.4091 LINE MINIMIZER BRACKET: DX 0.000668369 0.00133674 DU -2.62016 56.0633 DUDX -19113.9 11248.9 72871.5 PRESSURE: 745 -4541.38 -130.439 -117.039 -130.439 -4625.89 55.736 -117.039 55.736 -4305.23 GPRESSURE: 745 -4528.67 -144.263 -121.395 -116.118 -4625.72 73.6362 -137.689 61.7188 -4260.81 ENERGY: 745 2439.1441 3605.3998 5723.3622 11.6616 -87282.3228 1331.9189 0.0000 0.0000 0.0000 -74170.8363 0.0000 -74170.8363 -74170.8363 0.0000 -4490.8327 -4471.7347 329585.6008 -4490.8327 -4471.7347 LINE MINIMIZER BRACKET: DX 0.000420549 0.00024782 DU -3.95197 1.33181 DUDX -19113.9 -34.0015 11248.9 LINE MINIMIZER REDUCING GRADIENT FROM 51519.9 TO 51.5199 PRESSURE: 746 -4550.54 -133.329 -121.487 -133.329 -4620.44 44.6515 -121.487 44.6515 -4283.18 GPRESSURE: 746 -4541.68 -145.982 -122.623 -123.962 -4629.21 66.6408 -136.553 53.126 -4257.31 ENERGY: 746 2436.4819 3606.7924 5722.3588 11.9476 -87305.9649 1334.7194 0.0000 0.0000 0.0000 -74193.6648 0.0000 -74193.6648 -74193.6648 0.0000 -4484.7183 -4476.0701 329585.6008 -4484.7183 -4476.0701 PRESSURE: 747 -4575.41 -135.267 -126.042 -135.267 -4630.13 33.7547 -126.042 33.7547 -4276.6 GPRESSURE: 747 -4555.1 -147.49 -124.193 -131.578 -4632.37 60.0507 -135.745 44.9729 -4254.46 ENERGY: 747 2447.8712 3612.9457 5721.6086 12.4717 -87330.0971 1339.8577 0.0000 0.0000 0.0000 -74195.3422 0.0000 -74195.3422 -74195.3422 0.0000 -4494.0454 -4480.6411 329585.6008 -4494.0454 -4480.6411 PRESSURE: 748 -4671.52 -137.252 -135.707 -137.252 -4695.19 13.001 -135.707 13.001 -4310.26 GPRESSURE: 748 -4582.18 -150.754 -128.598 -147.02 -4637.97 48.4604 -135.306 30.3857 -4250.9 ENERGY: 748 2513.0067 3639.5941 5720.8552 14.2220 -87380.0598 1357.4901 0.0000 0.0000 0.0000 -74134.8917 0.0000 -74134.8917 -74134.8917 0.0000 -4558.9891 -4490.3519 329585.6008 -4558.9891 -4490.3519 LINE MINIMIZER BRACKET: DX 0.000645281 0.00129056 DU -1.67735 60.4505 DUDX -18933.6 13792.1 80112 PRESSURE: 749 -4563.02 -134.534 -124.141 -134.534 -4624.25 38.3145 -124.141 38.3145 -4277.47 GPRESSURE: 749 -4549.4 -146.844 -123.517 -128.372 -4631.12 62.779 -136.076 48.3541 -4255.57 ENERGY: 749 2441.3663 3609.7760 5721.8935 12.2224 -87319.8851 1337.4062 0.0000 0.0000 0.0000 -74197.2208 0.0000 -74197.2208 -74197.2208 0.0000 -4488.2445 -4478.6961 329585.6008 -4488.2445 -4478.6961 LINE MINIMIZER BRACKET: DX 0.000373806 0.000271475 DU -3.55598 1.87862 DUDX -18933.6 -0.059864 13792.1 LINE MINIMIZER REDUCING GRADIENT FROM 48273 TO 48.273 PRESSURE: 750 -4566.53 -129.454 -130.509 -129.454 -4631.64 36.9625 -130.509 36.9625 -4272.86 GPRESSURE: 750 -4544.64 -144.264 -127.942 -130.769 -4631.33 61.5921 -140.342 41.8842 -4250.96 TIMING: 750 CPU: 8.1732, 0.0102392/step Wall: 8.1732, 0.0102392/step, 0.00924371 hours remaining, 3658.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 2441.3877 3611.4084 5720.9866 12.4916 -87346.2875 1339.5287 0.0000 0.0000 0.0000 -74220.4844 0.0000 -74220.4844 -74220.4844 0.0000 -4490.3428 -4475.6423 329585.6008 -4490.3428 -4475.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES The last position output (seq=750) takes 0.011 seconds, 3658.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.002 seconds, 3658.043 MB of memory in use PRESSURE: 751 -4584.27 -123.857 -137.495 -123.857 -4653.51 35.6131 -137.495 35.6131 -4282.41 GPRESSURE: 751 -4540.01 -141.663 -132.91 -133.16 -4631.4 60.6505 -145.212 35.7121 -4246.76 ENERGY: 751 2451.9128 3617.6583 5720.2698 12.8898 -87373.2946 1343.7888 0.0000 0.0000 0.0000 -74226.7751 0.0000 -74226.7751 -74226.7751 0.0000 -4506.7324 -4472.7251 329585.6008 -4506.7324 -4472.7251 PRESSURE: 752 -4661.35 -111.078 -152.515 -111.078 -4740.35 32.2496 -152.515 32.2496 -4343.45 GPRESSURE: 752 -4529.86 -136.331 -143.65 -137.832 -4630.9 58.798 -155.877 23.4821 -4238.8 ENERGY: 752 2504.8882 3644.0229 5719.3978 14.0849 -87428.7869 1359.0566 0.0000 0.0000 0.0000 -74187.3365 0.0000 -74187.3365 -74187.3365 0.0000 -4581.7176 -4466.5214 329585.6008 -4581.7176 -4466.5214 LINE MINIMIZER BRACKET: DX 0.000658438 0.00131688 DU -6.29062 39.4385 DUDX -22483.7 3524.14 56574.3 PRESSURE: 753 -4581.1 -124.568 -136.623 -124.568 -4649.73 35.8187 -136.623 35.8187 -4280.3 GPRESSURE: 753 -4540.68 -141.938 -132.312 -132.768 -4631.41 60.7899 -144.626 36.5502 -4247.31 ENERGY: 753 2449.8797 3616.5469 5720.3553 12.8286 -87369.6368 1343.0874 0.0000 0.0000 0.0000 -74226.9389 0.0000 -74226.9389 -74226.9389 0.0000 -4503.7126 -4473.1323 329585.6008 -4503.7126 -4473.1323 LINE MINIMIZER BRACKET: DX 0.000569723 8.87149e-05 DU -6.45442 0.163793 DUDX -22483.7 2.93638 3524.14 LINE MINIMIZER REDUCING GRADIENT FROM 48094.3 TO 48.0943 PRESSURE: 754 -4557.16 -124.541 -142.37 -124.541 -4626.73 44.7745 -142.37 44.7745 -4255.96 GPRESSURE: 754 -4522.69 -139.228 -138.136 -134.584 -4611.47 67.0138 -151.177 40.3532 -4226.19 ENERGY: 754 2444.9195 3616.0461 5719.1053 12.7916 -87387.9632 1345.9561 0.0000 0.0000 0.0000 -74249.1446 0.0000 -74249.1446 -74249.1446 0.0000 -4479.9504 -4453.4499 329585.6008 -4479.9504 -4453.4499 PRESSURE: 755 -4547.38 -124.291 -147.955 -124.291 -4618 53.3092 -147.955 53.3092 -4245.76 GPRESSURE: 755 -4505.02 -136.738 -143.836 -136.613 -4591.31 73.2094 -157.615 44.126 -4205.72 ENERGY: 755 2451.8777 3619.7924 5718.0327 12.9398 -87406.7847 1350.9279 0.0000 0.0000 0.0000 -74253.2141 0.0000 -74253.2141 -74253.2141 0.0000 -4470.3793 -4434.0156 329585.6008 -4470.3793 -4434.0156 PRESSURE: 756 -4570.86 -123.582 -158.048 -123.582 -4643 68.9931 -158.048 68.9931 -4267.29 GPRESSURE: 756 -4471.02 -132.826 -154.256 -141.704 -4550.09 85.3175 -169.504 51.4488 -4166.12 ENERGY: 756 2501.8083 3640.0081 5716.4166 13.8010 -87446.0671 1367.5102 0.0000 0.0000 0.0000 -74206.5228 0.0000 -74206.5228 -74206.5228 0.0000 -4493.7148 -4395.7435 329585.6008 -4493.7148 -4395.7435 LINE MINIMIZER BRACKET: DX 0.000650229 0.00130046 DU -4.06955 46.6913 DUDX -20261.1 7720.08 64516.4 PRESSURE: 757 -4548.62 -124.346 -146.467 -124.346 -4618.97 51.0154 -146.467 51.0154 -4247.21 GPRESSURE: 757 -4509.82 -137.365 -142.312 -136 -4596.88 71.5272 -155.885 43.1107 -4211.36 ENERGY: 757 2448.7630 3618.3338 5718.3113 12.8803 -87401.5313 1349.3405 0.0000 0.0000 0.0000 -74253.9026 0.0000 -74253.9026 -74253.9026 0.0000 -4471.6001 -4439.3537 329585.6008 -4471.6001 -4439.3537 LINE MINIMIZER BRACKET: DX 0.000470677 0.000179552 DU -4.75799 0.688445 DUDX -20261.1 -26.923 7720.08 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 53815 TO 53.815 PRESSURE: 758 -4792.84 -261.415 -114.666 -261.415 -4798.74 32.7485 -114.666 32.7485 -4231.55 GPRESSURE: 758 -4936.73 -241.048 -111.372 -231.576 -4960.11 40.5407 -109.944 44.8595 -4452.54 ENERGY: 758 2865.6255 3675.5110 5715.8976 13.0011 -87377.9068 1341.7942 0.0000 0.0000 0.0000 -73766.0774 0.0000 -73766.0774 -73766.0774 0.0000 -4607.7119 -4783.1255 329585.6008 -4607.7119 -4783.1255 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 487.825 DUDX -53815 -53815 292028 PRESSURE: 759 -4570.15 -143.298 -143.317 -143.298 -4636.25 48.6133 -143.317 48.6133 -4228.6 GPRESSURE: 759 -4563.44 -150.651 -139.087 -148.192 -4647.27 66.9441 -150.303 43.7021 -4238.31 ENERGY: 759 2437.7619 3611.4438 5717.6289 12.6297 -87397.9152 1347.3761 0.0000 0.0000 0.0000 -74271.0748 0.0000 -74271.0748 -74271.0748 0.0000 -4478.3298 -4483.0061 329585.6008 -4478.3298 -4483.0061 LINE MINIMIZER BRACKET: DX 0.000637391 0.00345861 DU -17.1722 504.997 DUDX -53815 15.4934 292028 LINE MINIMIZER REDUCING GRADIENT FROM 40379.4 TO 40.3794 PRESSURE: 760 -4543.58 -144.158 -143.402 -144.158 -4609.48 52.3391 -143.402 52.3391 -4216.77 GPRESSURE: 760 -4558.27 -146.564 -139.286 -142.542 -4640.34 67.8078 -150.529 48.3947 -4244.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2431.1963 3605.2190 5716.8931 12.3834 -87399.6177 1344.3608 0.0000 0.0000 0.0000 -74289.5651 0.0000 -74289.5651 -74289.5651 0.0000 -4456.6113 -4480.9263 329585.6008 -4456.6113 -4480.9263 PRESSURE: 761 -4519.34 -145.212 -143.484 -145.212 -4584.75 56.1176 -143.484 56.1176 -4206.89 GPRESSURE: 761 -4553.87 -142.703 -139.471 -137.1 -4633.87 68.719 -150.734 53.1482 -4250.49 ENERGY: 761 2430.2527 3601.6671 5716.2396 12.2496 -87401.3907 1341.7024 0.0000 0.0000 0.0000 -74299.2793 0.0000 -74299.2793 -74299.2793 0.0000 -4436.9903 -4479.4119 329585.6008 -4436.9903 -4479.4119 PRESSURE: 762 -4477.7 -147.69 -143.79 -147.69 -4540.66 63.7813 -143.79 63.7813 -4192.95 GPRESSURE: 762 -4547.39 -135.451 -139.949 -126.637 -4621.62 70.6569 -151.224 62.7875 -4264.46 ENERGY: 762 2445.2172 3602.5732 5715.1790 12.3164 -87404.9090 1337.4457 0.0000 0.0000 0.0000 -74292.1775 0.0000 -74292.1775 -74292.1775 0.0000 -4403.7684 -4477.8262 329585.6008 -4403.7684 -4477.8262 LINE MINIMIZER BRACKET: DX 0.000567906 0.00113581 DU -9.71428 7.10181 DUDX -24797.1 -9231.07 21853.3 PRESSURE: 763 -4505.9 -145.914 -143.54 -145.914 -4570.81 58.3721 -143.54 58.3721 -4201.92 GPRESSURE: 763 -4551.55 -140.492 -139.583 -133.94 -4630.08 69.2678 -150.855 55.9895 -4254.47 ENERGY: 763 2432.3636 3600.8204 5715.8891 12.2230 -87402.4118 1340.2862 0.0000 0.0000 0.0000 -74300.8294 0.0000 -74300.8294 -74300.8294 0.0000 -4426.2101 -4478.7003 329585.6008 -4426.2101 -4478.7003 LINE MINIMIZER BRACKET: DX 0.000338574 0.000797237 DU -1.55011 8.65192 DUDX -9231.07 41.3069 21853.3 PRESSURE: 764 -4507.2 -145.848 -143.533 -145.848 -4572.19 58.145 -143.533 58.145 -4202.4 GPRESSURE: 764 -4551.77 -140.717 -139.572 -134.26 -4630.47 69.2106 -150.842 55.7043 -4254.08 ENERGY: 764 2432.0627 3600.8624 5715.9229 12.2239 -87402.3188 1340.4221 0.0000 0.0000 0.0000 -74300.8248 0.0000 -74300.8248 -74300.8248 0.0000 -4427.2664 -4478.7747 329585.6008 -4427.2664 -4478.7747 LINE MINIMIZER BRACKET: DX 3.38574e-05 0.000797237 DU -0.00462784 8.65192 DUDX -885.691 41.3069 21853.3 PRESSURE: 765 -4506.06 -145.908 -143.537 -145.908 -4570.98 58.3451 -143.537 58.3451 -4201.98 GPRESSURE: 765 -4551.59 -140.52 -139.58 -133.978 -4630.14 69.2605 -150.851 55.9557 -4254.42 ENERGY: 765 2432.3277 3600.8248 5715.8930 12.2231 -87402.4073 1340.3019 0.0000 0.0000 0.0000 -74300.8368 0.0000 -74300.8368 -74300.8368 0.0000 -4426.3397 -4478.7164 329585.6008 -4426.3397 -4478.7164 LINE MINIMIZER BRACKET: DX 2.99287e-05 3.92865e-06 DU -0.0119727 0.0073449 DUDX -885.691 -66.2399 41.3069 PRESSURE: 766 -4506.05 -145.908 -143.537 -145.908 -4570.97 58.3477 -143.537 58.3477 -4201.97 GPRESSURE: 766 -4551.59 -140.517 -139.58 -133.974 -4630.13 69.2612 -150.851 55.959 -4254.43 ENERGY: 766 2432.3313 3600.8244 5715.8927 12.2231 -87402.4085 1340.3003 0.0000 0.0000 0.0000 -74300.8369 0.0000 -74300.8369 -74300.8369 0.0000 -4426.3276 -4478.7157 329585.6008 -4426.3276 -4478.7157 LINE MINIMIZER BRACKET: DX 3.92865e-07 3.53578e-06 DU -9.88986e-05 0.0074438 DUDX -66.2399 -55.4837 41.3069 PRESSURE: 767 -4506.03 -145.909 -143.536 -145.909 -4570.95 58.3503 -143.536 58.3503 -4201.97 GPRESSURE: 767 -4551.58 -140.514 -139.579 -133.97 -4630.13 69.262 -150.85 55.9623 -4254.43 ENERGY: 767 2432.3345 3600.8240 5715.8923 12.2231 -87402.4084 1340.2989 0.0000 0.0000 0.0000 -74300.8357 0.0000 -74300.8357 -74300.8357 0.0000 -4426.3153 -4478.7136 329585.6008 -4426.3153 -4478.7136 LINE MINIMIZER BRACKET: DX 3.92865e-07 3.53578e-07 DU -9.88986e-05 0.00123568 DUDX -66.2399 -55.4837 -45.8055 PRESSURE: 768 -4506.05 -145.908 -143.537 -145.908 -4570.97 58.3477 -143.537 58.3477 -4201.97 GPRESSURE: 768 -4551.59 -140.517 -139.58 -133.974 -4630.13 69.2612 -150.851 55.959 -4254.43 ENERGY: 768 2432.3313 3600.8244 5715.8927 12.2231 -87402.4085 1340.3003 0.0000 0.0000 0.0000 -74300.8369 0.0000 -74300.8369 -74300.8369 0.0000 -4426.3276 -4478.7157 329585.6008 -4426.3276 -4478.7157 LINE MINIMIZER REDUCING GRADIENT FROM 60609 TO 60.609 PRESSURE: 769 -4534.23 -147.693 -140.855 -147.693 -4603.58 65.3429 -140.855 65.3429 -4237.31 GPRESSURE: 769 -4570.25 -142.796 -137.77 -134.957 -4648.3 73.7682 -150.242 61.8491 -4266.49 ENERGY: 769 2432.6030 3600.4817 5715.3566 12.1924 -87418.4396 1336.5885 0.0000 0.0000 0.0000 -74321.2174 0.0000 -74321.2174 -74321.2174 0.0000 -4458.3721 -4495.0151 329585.6008 -4458.3721 -4495.0151 PRESSURE: 770 -4564.68 -149.615 -138.158 -149.615 -4638.17 72.2036 -138.158 72.2036 -4274.86 GPRESSURE: 770 -4589.02 -145.272 -135.987 -136.128 -4666.32 78.1976 -149.657 67.6657 -4278.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2437.6266 3602.2628 5714.8876 12.1951 -87434.4472 1333.4482 0.0000 0.0000 0.0000 -74334.0270 0.0000 -74334.0270 -74334.0270 0.0000 -4492.5671 -4511.3312 329585.6008 -4492.5671 -4511.3312 PRESSURE: 771 -4632.41 -153.574 -132.687 -153.574 -4713.57 85.5836 -132.687 85.5836 -4356.98 GPRESSURE: 771 -4626.97 -150.51 -132.457 -138.734 -4702.17 86.9007 -148.512 79.147 -4303.62 ENERGY: 771 2461.9599 3612.1824 5714.1482 12.3015 -87466.5867 1328.8645 0.0000 0.0000 0.0000 -74337.1301 0.0000 -74337.1301 -74337.1301 0.0000 -4567.6541 -4544.2544 329585.6008 -4567.6541 -4544.2544 PRESSURE: 772 -4795.31 -161.891 -121.282 -161.891 -4888.98 110.635 -121.282 110.635 -4548.94 GPRESSURE: 772 -4704.56 -162.004 -125.351 -144.925 -4772.8 103.349 -146.115 101.195 -4355.86 ENERGY: 772 2568.0338 3657.3428 5713.4499 12.9252 -87531.1070 1326.4016 0.0000 0.0000 0.0000 -74252.9537 0.0000 -74252.9537 -74252.9537 0.0000 -4744.4093 -4611.0748 329585.6008 -4744.4093 -4611.0748 LINE MINIMIZER BRACKET: DX 0.000795771 0.00159154 DU -3.10307 84.1764 DUDX -22780.9 15047.5 90811.7 PRESSURE: 773 -4604.41 -151.961 -134.895 -151.961 -4682.6 80.3002 -134.895 80.3002 -4323.25 GPRESSURE: 773 -4611.83 -148.362 -133.878 -137.635 -4687.93 83.4444 -148.986 74.5888 -4293.59 ENERGY: 773 2450.0141 3607.2300 5714.4103 12.2430 -87453.7915 1330.4151 0.0000 0.0000 0.0000 -74339.4790 0.0000 -74339.4790 -74339.4790 0.0000 -4536.7519 -4531.1176 329585.6008 -4536.7519 -4531.1176 LINE MINIMIZER BRACKET: DX 0.000479774 0.000315997 DU -5.45192 2.34885 DUDX -22780.9 24.4072 15047.5 LINE MINIMIZER REDUCING GRADIENT FROM 67287.2 TO 67.2872 PRESSURE: 774 -4627.54 -155.269 -133.039 -155.269 -4700.71 73.7104 -133.039 73.7104 -4344.8 GPRESSURE: 774 -4598.7 -154.294 -128.031 -144.95 -4667.84 75.554 -144.033 68.9178 -4289.1 ENERGY: 774 2457.2052 3606.7629 5713.3986 12.1512 -87486.3638 1323.8078 0.0000 0.0000 0.0000 -74373.0381 0.0000 -74373.0381 -74373.0381 0.0000 -4557.6808 -4518.5452 329585.6008 -4557.6808 -4518.5452 PRESSURE: 775 -4661.01 -158.72 -130.88 -158.72 -4729.84 66.4316 -130.88 66.4316 -4379.29 GPRESSURE: 775 -4584.65 -160.525 -122.205 -152.494 -4647.3 67.1571 -139.104 62.7382 -4286.29 ENERGY: 775 2487.4187 3615.2637 5712.6566 12.2943 -87518.9921 1320.0445 0.0000 0.0000 0.0000 -74371.3144 0.0000 -74371.3144 -74371.3144 0.0000 -4590.0461 -4506.0808 329585.6008 -4590.0461 -4506.0808 LINE MINIMIZER BRACKET: DX 0.000760341 0.000760341 DU -33.5591 1.72372 DUDX -67287.2 -20909.4 25428.5 PRESSURE: 776 -4641.31 -156.819 -132.115 -156.819 -4712.4 70.5007 -132.115 70.5007 -4358.74 GPRESSURE: 776 -4592.42 -157.082 -125.414 -148.337 -4658.55 71.8153 -141.822 66.1822 -4287.61 ENERGY: 776 2467.9838 3609.4869 5713.0303 12.1867 -87501.0374 1321.7607 0.0000 0.0000 0.0000 -74376.5891 0.0000 -74376.5891 -74376.5891 0.0000 -4570.8179 -4512.8616 329585.6008 -4570.8179 -4512.8616 LINE MINIMIZER BRACKET: DX 0.000342984 0.000417358 DU -3.55101 5.27473 DUDX -20909.4 -4.991 25428.5 LINE MINIMIZER REDUCING GRADIENT FROM 56853.3 TO 56.8533 PRESSURE: 777 -4638.12 -159.71 -128.01 -159.71 -4704.34 66.1855 -128.01 66.1855 -4350.23 GPRESSURE: 777 -4602.52 -157.184 -119.733 -150.13 -4668.19 69.7945 -135.725 64.9475 -4301.78 ENERGY: 777 2458.3180 3605.9410 5712.6493 12.2486 -87503.1747 1319.0325 0.0000 0.0000 0.0000 -74394.9853 0.0000 -74394.9853 -74394.9853 0.0000 -4564.2275 -4524.1613 329585.6008 -4564.2275 -4524.1613 PRESSURE: 778 -4637.15 -162.556 -123.834 -162.556 -4698.45 61.686 -123.834 61.686 -4344.43 GPRESSURE: 778 -4612.51 -157.247 -113.996 -151.875 -4677.58 67.6079 -129.567 63.5444 -4316.33 ENERGY: 778 2453.7453 3604.0776 5712.3265 12.3763 -87505.2691 1316.8860 0.0000 0.0000 0.0000 -74405.8573 0.0000 -74405.8573 -74405.8573 0.0000 -4560.0075 -4535.4749 329585.6008 -4560.0075 -4535.4749 PRESSURE: 779 -4642.29 -168.026 -115.175 -168.026 -4693.42 51.8969 -115.175 51.8969 -4341.46 GPRESSURE: 779 -4632.57 -157.148 -102.272 -155.13 -4695.87 62.5149 -116.983 59.9754 -4347.12 ENERGY: 779 2459.9141 3605.3837 5711.8553 12.8308 -87509.6405 1314.3254 0.0000 0.0000 0.0000 -74405.3311 0.0000 -74405.3311 -74405.3311 0.0000 -4559.0589 -4558.5216 329585.6008 -4559.0589 -4558.5216 LINE MINIMIZER BRACKET: DX 0.000388764 0.000777528 DU -10.872 0.526249 DUDX -37671.9 -18486 19907.9 PRESSURE: 780 -4638.44 -165.204 -119.693 -165.204 -4694.86 57.0973 -119.693 57.0973 -4341.57 GPRESSURE: 780 -4622.15 -157.206 -108.367 -153.456 -4686.44 65.274 -123.527 61.9498 -4330.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2454.1688 3603.8708 5712.0702 12.5623 -87507.3356 1315.3636 0.0000 0.0000 0.0000 -74409.3000 0.0000 -74409.3000 -74409.3000 0.0000 -4558.2880 -4546.5041 329585.6008 -4558.2880 -4546.5041 LINE MINIMIZER BRACKET: DX 0.000375033 0.000402495 DU -3.44264 3.96889 DUDX -18486 28.3833 19907.9 LINE MINIMIZER REDUCING GRADIENT FROM 53671.8 TO 53.6718 PRESSURE: 781 -4619.31 -166.004 -120.295 -166.004 -4670.58 54.1686 -120.295 54.1686 -4312.88 GPRESSURE: 781 -4615.52 -157.581 -110.242 -154.796 -4678.7 62.8757 -123.3 59.7575 -4314.65 ENERGY: 781 2446.4134 3600.2364 5711.6524 12.5135 -87509.8833 1313.5005 0.0000 0.0000 0.0000 -74425.5671 0.0000 -74425.5671 -74425.5671 0.0000 -4534.2575 -4536.2899 329585.6008 -4534.2575 -4536.2899 PRESSURE: 782 -4601.83 -166.825 -120.933 -166.825 -4648.26 51.3082 -120.933 51.3082 -4286.85 GPRESSURE: 782 -4608.63 -157.971 -112.152 -156.15 -4670.91 60.5552 -123.111 57.658 -4299.01 ENERGY: 782 2443.2998 3598.2032 5711.2924 12.5264 -87512.3902 1312.1119 0.0000 0.0000 0.0000 -74434.9565 0.0000 -74434.9565 -74434.9565 0.0000 -4512.3126 -4526.1817 329585.6008 -4512.3126 -4526.1817 PRESSURE: 783 -4572.47 -168.344 -122.267 -168.344 -4609.5 45.5975 -122.267 45.5975 -4243.07 GPRESSURE: 783 -4594.75 -158.583 -116.071 -158.738 -4655.14 55.9587 -122.796 53.5329 -4269.97 ENERGY: 783 2450.9815 3598.9279 5710.7515 12.7284 -87517.5583 1310.7478 0.0000 0.0000 0.0000 -74433.4212 0.0000 -74433.4212 -74433.4212 0.0000 -4475.0128 -4506.6196 329585.6008 -4475.0128 -4506.6196 LINE MINIMIZER BRACKET: DX 0.00036557 0.000731139 DU -9.38941 1.53528 DUDX -35031.1 -16419.7 20721.4 PRESSURE: 784 -4587.95 -167.49 -121.54 -167.49 -4630.19 48.7932 -121.54 48.7932 -4266.17 GPRESSURE: 784 -4602.55 -158.239 -113.9 -157.287 -4664.02 58.533 -122.984 55.8348 -4285.86 ENERGY: 784 2444.4180 3597.7373 5711.0228 12.5875 -87514.7207 1311.2754 0.0000 0.0000 0.0000 -74437.6798 0.0000 -74437.6798 -74437.6798 0.0000 -4494.7686 -4517.4773 329585.6008 -4494.7686 -4517.4773 LINE MINIMIZER BRACKET: DX 0.000324119 0.00040702 DU -2.72327 4.25856 DUDX -16419.7 58.4249 20721.4 PRESSURE: 785 -4589.28 -167.412 -121.476 -167.412 -4631.94 49.0424 -121.476 49.0424 -4268.16 GPRESSURE: 785 -4603.17 -158.201 -113.722 -157.16 -4664.73 58.7313 -122.993 56.013 -4287.18 ENERGY: 785 2444.1422 3597.7274 5711.0476 12.5793 -87514.5000 1311.3424 0.0000 0.0000 0.0000 -74437.6610 0.0000 -74437.6610 -74437.6610 0.0000 -4496.4620 -4518.3566 329585.6008 -4496.4620 -4518.3566 LINE MINIMIZER BRACKET: DX 3.24119e-05 0.00040702 DU -0.0187231 4.25856 DUDX -1588.33 58.4249 20721.4 PRESSURE: 786 -4588.09 -167.483 -121.533 -167.483 -4630.37 48.8143 -121.533 48.8143 -4266.36 GPRESSURE: 786 -4602.62 -158.236 -113.882 -157.276 -4664.09 58.5488 -122.984 55.8486 -4285.99 ENERGY: 786 2444.3888 3597.7357 5711.0252 12.5867 -87514.7013 1311.2819 0.0000 0.0000 0.0000 -74437.6830 0.0000 -74437.6830 -74437.6830 0.0000 -4494.9404 -4517.5682 329585.6008 -4494.9404 -4517.5682 LINE MINIMIZER BRACKET: DX 2.91707e-05 3.24119e-06 DU -0.021934 0.0032109 DUDX -1588.33 -106.217 58.4249 PRESSURE: 787 -4588.08 -167.484 -121.533 -167.484 -4630.35 48.8118 -121.533 48.8118 -4266.35 GPRESSURE: 787 -4602.61 -158.236 -113.883 -157.277 -4664.09 58.5468 -122.983 55.8468 -4285.98 ENERGY: 787 2444.3917 3597.7359 5711.0250 12.5868 -87514.7036 1311.2813 0.0000 0.0000 0.0000 -74437.6830 0.0000 -74437.6830 -74437.6830 0.0000 -4494.9236 -4517.5595 329585.6008 -4494.9236 -4517.5595 LINE MINIMIZER BRACKET: DX 3.24119e-07 2.91707e-06 DU -4.46568e-05 0.00325555 DUDX -106.217 -89.7498 58.4249 PRESSURE: 788 -4588.07 -167.484 -121.534 -167.484 -4630.33 48.8095 -121.534 48.8095 -4266.33 GPRESSURE: 788 -4602.6 -158.236 -113.885 -157.278 -4664.08 58.545 -122.983 55.8451 -4285.97 ENERGY: 788 2444.3943 3597.7360 5711.0247 12.5868 -87514.7057 1311.2807 0.0000 0.0000 0.0000 -74437.6831 0.0000 -74437.6831 -74437.6831 0.0000 -4494.9085 -4517.5517 329585.6008 -4494.9085 -4517.5517 LINE MINIMIZER BRACKET: DX 2.91707e-07 2.62537e-06 DU -7.44138e-05 0.00332997 DUDX -89.7498 -74.9298 58.4249 PRESSURE: 789 -4588.05 -167.485 -121.534 -167.485 -4630.32 48.8075 -121.534 48.8075 -4266.31 GPRESSURE: 789 -4602.6 -158.237 -113.886 -157.279 -4664.08 58.5433 -122.983 55.8437 -4285.96 ENERGY: 789 2444.3967 3597.7361 5711.0245 12.5869 -87514.7075 1311.2802 0.0000 0.0000 0.0000 -74437.6831 0.0000 -74437.6831 -74437.6831 0.0000 -4494.8949 -4517.5446 329585.6008 -4494.8949 -4517.5446 LINE MINIMIZER BRACKET: DX 2.91707e-07 2.62537e-07 DU -7.44138e-05 3.94086e-06 DUDX -89.7498 -74.9298 -61.5919 PRESSURE: 790 -4588.07 -167.484 -121.534 -167.484 -4630.33 48.8095 -121.534 48.8095 -4266.33 GPRESSURE: 790 -4602.6 -158.236 -113.885 -157.278 -4664.08 58.545 -122.983 55.8451 -4285.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2444.3943 3597.7360 5711.0247 12.5868 -87514.7057 1311.2807 0.0000 0.0000 0.0000 -74437.6831 0.0000 -74437.6831 -74437.6831 0.0000 -4494.9085 -4517.5517 329585.6008 -4494.9085 -4517.5517 LINE MINIMIZER REDUCING GRADIENT FROM 49087.1 TO 49.0871 PRESSURE: 791 -4608.48 -165.366 -120.221 -165.366 -4650.71 41.4822 -120.221 41.4822 -4292.54 GPRESSURE: 791 -4612.57 -159.656 -115.591 -158.775 -4674.58 49.6796 -122.383 47.5453 -4300.61 ENERGY: 791 2443.2448 3597.8662 5710.8096 12.5241 -87528.3110 1311.5989 0.0000 0.0000 0.0000 -74452.2673 0.0000 -74452.2673 -74452.2673 0.0000 -4517.2429 -4529.2554 329585.6008 -4517.2429 -4529.2554 PRESSURE: 792 -4630.53 -163.303 -118.872 -163.303 -4672.86 34.1112 -118.872 34.1112 -4320.96 GPRESSURE: 792 -4622.5 -161.133 -117.31 -160.325 -4685.17 40.8219 -121.774 39.2521 -4315.64 ENERGY: 792 2445.7483 3599.5948 5710.6618 12.5069 -87541.9503 1312.2914 0.0000 0.0000 0.0000 -74461.1470 0.0000 -74461.1470 -74461.1470 0.0000 -4541.4502 -4541.1037 329585.6008 -4541.4502 -4541.1037 PRESSURE: 793 -4679.58 -159.123 -115.953 -159.123 -4722.84 19.1194 -115.953 19.1194 -4384.57 GPRESSURE: 793 -4642.34 -164.032 -120.67 -163.359 -4706.89 22.9921 -120.434 22.5561 -4346.97 ENERGY: 793 2461.7191 3607.8609 5710.5688 12.6101 -87569.4860 1314.7969 0.0000 0.0000 0.0000 -74461.9303 0.0000 -74461.9303 -74461.9303 0.0000 -4595.6667 -4565.3996 329585.6008 -4595.6667 -4565.3996 PRESSURE: 794 -4797.09 -151.248 -108.935 -151.248 -4844.17 -11.902 -108.935 -11.902 -4537.49 GPRESSURE: 794 -4681.44 -170.355 -126.784 -169.916 -4751.14 -13.1237 -116.959 -11.2299 -4413.41 ENERGY: 794 2537.5840 3643.7186 5711.1855 13.3760 -87624.6667 1324.2813 0.0000 0.0000 0.0000 -74394.5213 0.0000 -74394.5213 -74394.5213 0.0000 -4726.2474 -4615.3320 329585.6008 -4726.2474 -4615.3320 LINE MINIMIZER BRACKET: DX 0.000712328 0.00142466 DU -0.783266 67.409 DUDX -17034.1 15071.7 79484.5 PRESSURE: 795 -4655.86 -161.034 -117.368 -161.034 -4698.69 26.1495 -117.368 26.1495 -4353.84 GPRESSURE: 795 -4633.06 -162.64 -119.135 -161.906 -4696.75 31.3189 -121.097 30.3561 -4332.19 ENERGY: 795 2452.4572 3603.2099 5710.5786 12.5391 -87556.6329 1313.4436 0.0000 0.0000 0.0000 -74464.4045 0.0000 -74464.4045 -74464.4045 0.0000 -4569.4639 -4554.0007 329585.6008 -4569.4639 -4554.0007 LINE MINIMIZER BRACKET: DX 0.000380382 0.000331946 DU -3.2575 2.47423 DUDX -17034.1 103.023 15071.7 PRESSURE: 796 -4653.23 -161.287 -117.529 -161.287 -4696.01 26.9478 -117.529 26.9478 -4350.43 GPRESSURE: 796 -4632 -162.515 -118.961 -161.774 -4695.58 32.2676 -121.174 31.2451 -4330.5 ENERGY: 796 2451.5987 3602.7661 5710.5834 12.5335 -87555.1534 1313.3092 0.0000 0.0000 0.0000 -74464.3624 0.0000 -74464.3624 -74464.3624 0.0000 -4566.5551 -4552.6932 329585.6008 -4566.5551 -4552.6932 LINE MINIMIZER BRACKET: DX 3.80382e-05 0.000331946 DU -0.0421094 2.47423 DUDX -1611.43 103.023 15071.7 PRESSURE: 797 -4655.6 -161.06 -117.377 -161.06 -4698.43 26.2238 -117.377 26.2238 -4353.49 GPRESSURE: 797 -4632.96 -162.629 -119.111 -161.894 -4696.64 31.4085 -121.098 30.439 -4332.01 ENERGY: 797 2452.3695 3603.1647 5710.5790 12.5385 -87556.4862 1313.4300 0.0000 0.0000 0.0000 -74464.4044 0.0000 -74464.4044 -74464.4044 0.0000 -4569.1735 -4553.8716 329585.6008 -4569.1735 -4553.8716 LINE MINIMIZER BRACKET: DX 3.80382e-06 0.000331946 DU -7.77086e-05 2.47423 DUDX -68.4296 103.023 15071.7 LINE MINIMIZER REDUCING GRADIENT FROM 42890 TO 42.89 PRESSURE: 798 -4665.76 -154.408 -118.228 -154.408 -4722.78 33.4635 -118.228 33.4635 -4361.27 GPRESSURE: 798 -4630.78 -162.628 -124.723 -161.469 -4695.87 38.4136 -119.576 35.5578 -4336.17 ENERGY: 798 2453.9179 3603.6326 5710.0026 12.5208 -87580.3353 1314.8021 0.0000 0.0000 0.0000 -74485.4592 0.0000 -74485.4592 -74485.4592 0.0000 -4583.2696 -4554.2721 329585.6008 -4583.2696 -4554.2721 PRESSURE: 799 -4682.01 -147.738 -119.049 -147.738 -4753.21 40.799 -119.049 40.799 -4375.56 GPRESSURE: 799 -4629.1 -162.737 -130.407 -161.205 -4695.28 45.3954 -118.156 40.6165 -4340.88 ENERGY: 799 2467.3336 3609.4391 5709.6080 12.6675 -87604.2542 1317.3453 0.0000 0.0000 0.0000 -74487.8607 0.0000 -74487.8607 -74487.8607 0.0000 -4603.5941 -4555.0850 329585.6008 -4603.5941 -4555.0850 PRESSURE: 800 -4732.82 -133.865 -120.302 -133.865 -4832.4 55.7887 -120.302 55.7887 -4423.6 GPRESSURE: 800 -4627.27 -162.748 -141.725 -160.593 -4694.82 59.344 -115.332 50.6083 -4351.86 TIMING: 800 CPU: 8.69087, 0.0103534/step Wall: 8.69087, 0.0103534/step, 0.00920305 hours remaining, 3658.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 2529.7665 3637.1130 5709.3900 13.4471 -87652.2996 1325.9334 0.0000 0.0000 0.0000 -74436.6497 0.0000 -74436.6497 -74436.6497 0.0000 -4662.9403 -4557.9834 329585.6008 -4662.9403 -4557.9834 LINE MINIMIZER BRACKET: DX 0.000707578 0.00141516 DU -2.40155 51.211 DUDX -16556.3 9791.18 62552.7 PRESSURE: 801 -4675.27 -150.234 -118.741 -150.234 -4741.17 38.0394 -118.741 38.0394 -4369.53 GPRESSURE: 801 -4629.67 -162.701 -128.28 -161.307 -4695.43 42.7824 -118.667 38.7192 -4339.1 ENERGY: 801 2460.9676 3606.6593 5709.7329 12.5940 -87595.3665 1316.2646 0.0000 0.0000 0.0000 -74489.1481 0.0000 -74489.1481 -74489.1481 0.0000 -4595.3221 -4554.7350 329585.6008 -4595.3221 -4554.7350 LINE MINIMIZER BRACKET: DX 0.000444859 0.000262719 DU -3.68899 1.28744 DUDX -16556.3 6.21728 9791.18 LINE MINIMIZER REDUCING GRADIENT FROM 34463.8 TO 34.4638 PRESSURE: 802 -4659.34 -148.49 -115.442 -148.49 -4733.31 35.2165 -115.442 35.2165 -4338.34 GPRESSURE: 802 -4648.44 -156.615 -125.193 -155.932 -4714.93 42.0088 -113.892 37.7383 -4337.62 ENERGY: 802 2450.4848 3603.6017 5709.2080 12.7551 -87598.2679 1316.0091 0.0000 0.0000 0.0000 -74506.2092 0.0000 -74506.2092 -74506.2092 0.0000 -4576.9966 -4566.9950 329585.6008 -4576.9966 -4566.9950 PRESSURE: 803 -4648.64 -146.615 -111.672 -146.615 -4730.4 32.3974 -111.672 32.3974 -4312.09 GPRESSURE: 803 -4668.33 -150.454 -121.789 -150.487 -4735.27 41.3255 -108.84 36.8456 -4336.76 ENERGY: 803 2451.0732 3604.2382 5708.8221 13.0903 -87601.2191 1316.6216 0.0000 0.0000 0.0000 -74507.3737 0.0000 -74507.3737 -74507.3737 0.0000 -4563.7114 -4580.1193 329585.6008 -4563.7114 -4580.1193 PRESSURE: 804 -4642.88 -142.748 -103.454 -142.748 -4739.83 26.3856 -103.454 26.3856 -4274.22 GPRESSURE: 804 -4711.42 -138.247 -114.749 -139.647 -4778.9 39.8156 -98.6521 34.9829 -4336.71 ENERGY: 804 2485.3200 3616.5929 5708.4520 14.2646 -87607.3302 1320.4582 0.0000 0.0000 0.0000 -74462.2424 0.0000 -74462.2424 -74462.2424 0.0000 -4552.3124 -4609.0095 329585.6008 -4552.3124 -4609.0095 LINE MINIMIZER BRACKET: DX 0.000726568 0.00145314 DU -1.16453 45.1313 DUDX -12552.5 9296.11 52830.3 PRESSURE: 805 -4652.53 -147.444 -113.329 -147.444 -4731.01 33.5982 -113.329 33.5982 -4322.63 GPRESSURE: 805 -4659.68 -153.104 -123.274 -152.832 -4726.46 41.6071 -111.018 37.2124 -4337.01 ENERGY: 805 2449.4708 3603.5150 5708.9699 12.9264 -87599.9238 1316.2541 0.0000 0.0000 0.0000 -74508.7875 0.0000 -74508.7875 -74508.7875 0.0000 -4568.7250 -4574.3824 329585.6008 -4568.7250 -4574.3824 LINE MINIMIZER BRACKET: DX 0.000416708 0.00030986 DU -2.57837 1.41384 DUDX -12552.5 -14.5271 9296.11 LINE MINIMIZER REDUCING GRADIENT FROM 44483.9 TO 44.4839 PRESSURE: 806 -4617.57 -154.596 -114.741 -154.596 -4675.65 35.595 -114.741 35.595 -4310.62 GPRESSURE: 806 -4651.44 -158.894 -124.469 -157.108 -4696.76 43.164 -114.264 38.9034 -4338.8 ENERGY: 806 2439.9902 3598.1234 5708.4270 13.1662 -87603.0445 1315.9955 0.0000 0.0000 0.0000 -74527.3422 0.0000 -74527.3422 -74527.3422 0.0000 -4534.6115 -4562.3335 329585.6008 -4534.6115 -4562.3335 PRESSURE: 807 -4588.11 -161.831 -116.226 -161.831 -4626.04 37.5613 -116.226 37.5613 -4304.47 GPRESSURE: 807 -4643.62 -164.958 -125.825 -161.61 -4667.6 44.8416 -117.701 40.7257 -4341.04 ENERGY: 807 2441.5280 3596.5755 5708.0193 13.5549 -87606.2203 1316.7935 0.0000 0.0000 0.0000 -74529.7490 0.0000 -74529.7490 -74529.7490 0.0000 -4506.2067 -4550.7521 329585.6008 -4506.2067 -4550.7521 PRESSURE: 808 -4545.7 -175.928 -119.031 -175.928 -4544.57 41.7568 -119.031 41.7568 -4310.01 GPRESSURE: 808 -4629.2 -177.283 -128.636 -170.668 -4611.34 48.9127 -124.778 45.1179 -4347.18 ENERGY: 808 2477.7165 3605.0102 5707.6003 14.8006 -87612.9319 1321.5585 0.0000 0.0000 0.0000 -74486.2457 0.0000 -74486.2457 -74486.2457 0.0000 -4466.7603 -4529.2402 329585.6008 -4466.7603 -4529.2402 LINE MINIMIZER BRACKET: DX 0.000597357 0.00119471 DU -2.40681 43.5033 DUDX -17529.8 9443.78 63503.8 PRESSURE: 809 -4597.87 -159.274 -115.755 -159.274 -4642.79 36.8165 -115.755 36.8165 -4305.94 GPRESSURE: 809 -4646.37 -162.791 -125.39 -159.997 -4677.78 44.1816 -116.531 40.0161 -4340.18 ENERGY: 809 2439.7342 3596.6805 5708.1470 13.4014 -87605.1184 1316.3936 0.0000 0.0000 0.0000 -74530.7616 0.0000 -74530.7616 -74530.7616 0.0000 -4515.5324 -4554.7770 329585.6008 -4515.5324 -4554.7770 LINE MINIMIZER BRACKET: DX 0.000387999 0.000209358 DU -3.41947 1.01266 DUDX -17529.8 -12.7788 9443.78 LINE MINIMIZER REDUCING GRADIENT FROM 39320.8 TO 39.3208 PRESSURE: 810 -4617.19 -148.752 -115.32 -148.752 -4690.62 44.299 -115.32 44.299 -4337.9 GPRESSURE: 810 -4644.79 -157.529 -125.268 -153.588 -4703.11 47.3553 -116.841 42.4001 -4350.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2445.7858 3594.3533 5707.3612 13.1597 -87627.1403 1317.3281 0.0000 0.0000 0.0000 -74549.1522 0.0000 -74549.1522 -74549.1522 0.0000 -4548.5694 -4566.1949 329585.6008 -4548.5694 -4566.1949 PRESSURE: 811 -4641.7 -138.277 -114.884 -138.277 -4743.25 51.6991 -114.884 51.6991 -4375.14 GPRESSURE: 811 -4643.56 -152.361 -125.177 -147.224 -4728.5 50.6264 -117.214 44.8582 -4361.28 ENERGY: 811 2459.5018 3595.4707 5706.6904 13.0156 -87649.3152 1319.1937 0.0000 0.0000 0.0000 -74555.4431 0.0000 -74555.4431 -74555.4431 0.0000 -4586.6978 -4577.7820 329585.6008 -4586.6978 -4577.7820 PRESSURE: 812 -4705.28 -117.675 -113.708 -117.675 -4863.22 66.5428 -113.708 66.5428 -4465.83 GPRESSURE: 812 -4641.12 -142.476 -124.819 -134.873 -4779.77 57.7276 -117.851 50.2667 -4383.15 ENERGY: 812 2510.0142 3608.0557 5705.6928 13.0142 -87694.0183 1325.7255 0.0000 0.0000 0.0000 -74531.5159 0.0000 -74531.5159 -74531.5159 0.0000 -4678.1105 -4601.3440 329585.6008 -4678.1105 -4601.3440 LINE MINIMIZER BRACKET: DX 0.000620926 0.00124185 DU -6.29085 23.9272 DUDX -19837.1 -318.256 38867.5 PRESSURE: 813 -4647.14 -136.225 -114.784 -136.225 -4754.36 53.1747 -114.784 53.1747 -4383.2 GPRESSURE: 813 -4643.28 -151.373 -125.151 -145.993 -4733.6 51.297 -117.284 45.362 -4363.39 ENERGY: 813 2463.1664 3596.1079 5706.5700 12.9984 -87653.7389 1319.6786 0.0000 0.0000 0.0000 -74555.2176 0.0000 -74555.2176 -74555.2176 0.0000 -4594.8999 -4580.0865 329585.6008 -4594.8999 -4580.0865 LINE MINIMIZER BRACKET: DX 0.000620926 0.000124185 DU -6.29085 0.225535 DUDX -19837.1 -318.256 3590.6 PRESSURE: 814 -4642.24 -138.068 -114.87 -138.068 -4744.35 51.8527 -114.87 51.8527 -4375.92 GPRESSURE: 814 -4643.54 -152.258 -125.17 -147.097 -4729.01 50.6994 -117.216 44.9147 -4361.48 ENERGY: 814 2459.8544 3595.5282 5706.6781 13.0137 -87649.7527 1319.2405 0.0000 0.0000 0.0000 -74555.4378 0.0000 -74555.4378 -74555.4378 0.0000 -4587.5034 -4578.0067 329585.6008 -4587.5034 -4578.0067 LINE MINIMIZER BRACKET: DX 0.000620926 1.24185e-05 DU -6.29085 0.00533162 DUDX -19837.1 -318.256 72.5742 PRESSURE: 815 -4641.82 -138.235 -114.88 -138.235 -4743.48 51.7311 -114.88 51.7311 -4375.31 GPRESSURE: 815 -4643.56 -152.341 -125.174 -147.199 -4728.61 50.6411 -117.214 44.8695 -4361.33 ENERGY: 815 2459.5766 3595.4828 5706.6878 13.0152 -87649.4110 1319.2036 0.0000 0.0000 0.0000 -74555.4450 0.0000 -74555.4450 -74555.4450 0.0000 -4586.8723 -4577.8330 329585.6008 -4586.8723 -4577.8330 LINE MINIMIZER BRACKET: DX 2.64336e-06 9.77516e-06 DU -0.00192528 0.0072569 DUDX -318.256 -235.098 72.5742 PRESSURE: 816 -4641.87 -138.213 -114.878 -138.213 -4743.58 51.7457 -114.878 51.7457 -4375.39 GPRESSURE: 816 -4643.56 -152.329 -125.173 -147.185 -4728.65 50.6478 -117.214 44.8751 -4361.34 ENERGY: 816 2459.6099 3595.4882 5706.6866 13.0150 -87649.4519 1319.2080 0.0000 0.0000 0.0000 -74555.4441 0.0000 -74555.4441 -74555.4441 0.0000 -4586.9479 -4577.8536 329585.6008 -4586.9479 -4577.8536 LINE MINIMIZER BRACKET: DX 2.64336e-06 1.17553e-06 DU -0.00192528 0.000888589 DUDX -318.256 -235.098 -198.098 PRESSURE: 817 -4641.82 -138.235 -114.88 -138.235 -4743.48 51.7311 -114.88 51.7311 -4375.31 GPRESSURE: 817 -4643.56 -152.341 -125.174 -147.199 -4728.61 50.6411 -117.214 44.8695 -4361.33 ENERGY: 817 2459.5766 3595.4828 5706.6878 13.0152 -87649.4110 1319.2036 0.0000 0.0000 0.0000 -74555.4450 0.0000 -74555.4450 -74555.4450 0.0000 -4586.8723 -4577.8330 329585.6008 -4586.8723 -4577.8330 LINE MINIMIZER REDUCING GRADIENT FROM 32817.8 TO 32.8178 PRESSURE: 818 -4658.5 -143.055 -108.956 -143.055 -4742.61 49.7371 -108.956 49.7371 -4379.46 GPRESSURE: 818 -4648.02 -154.656 -117.393 -151.321 -4717.77 46.7206 -112.377 40.879 -4354.75 ENERGY: 818 2459.6971 3593.6843 5706.0893 12.6712 -87661.4958 1318.8769 0.0000 0.0000 0.0000 -74570.4771 0.0000 -74570.4771 -74570.4771 0.0000 -4593.5253 -4573.5135 329585.6008 -4593.5253 -4573.5135 PRESSURE: 819 -4679.67 -147.541 -103.071 -147.541 -4746.01 47.7243 -103.071 47.7243 -4388.42 GPRESSURE: 819 -4653.16 -156.722 -109.73 -155.18 -4707.16 42.8465 -107.628 36.9315 -4348.92 ENERGY: 819 2467.5839 3594.9293 5705.6372 12.5728 -87673.8025 1319.3049 0.0000 0.0000 0.0000 -74573.7743 0.0000 -74573.7743 -74573.7743 0.0000 -4604.6999 -4569.7487 329585.6008 -4604.6999 -4569.7487 PRESSURE: 820 -4735.23 -155.708 -91.713 -155.708 -4766.07 43.4969 -91.713 43.4969 -4420.16 GPRESSURE: 820 -4665.26 -160.273 -95.0292 -162.282 -4687.08 35.093 -98.6446 29.0502 -4338.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2506.6183 3606.5547 5705.1730 13.1235 -87698.9691 1322.4207 0.0000 0.0000 0.0000 -74545.0789 0.0000 -74545.0789 -74545.0789 0.0000 -4640.4873 -4563.7679 329585.6008 -4640.4873 -4563.7679 LINE MINIMIZER BRACKET: DX 0.000640292 0.00128058 DU -3.29718 28.6954 DUDX -14361.7 4080.62 40949.4 PRESSURE: 821 -4674.62 -146.55 -104.396 -146.55 -4744.95 48.1771 -104.396 48.1771 -4386.06 GPRESSURE: 821 -4651.98 -156.26 -111.44 -154.322 -4709.54 43.7061 -108.698 37.805 -4350.19 ENERGY: 821 2465.1725 3594.3920 5705.7245 12.5733 -87671.0919 1319.1454 0.0000 0.0000 0.0000 -74574.0842 0.0000 -74574.0842 -74574.0842 0.0000 -4601.8742 -4570.5670 329585.6008 -4601.8742 -4570.5670 LINE MINIMIZER BRACKET: DX 0.000498756 0.000141536 DU -3.60711 0.309928 DUDX -14361.7 4.72726 4080.62 LINE MINIMIZER REDUCING GRADIENT FROM 28473.9 TO 28.4739 PRESSURE: 822 -4656.34 -147.683 -97.7426 -147.683 -4735.95 49.0741 -97.7426 49.0741 -4372.12 GPRESSURE: 822 -4649.26 -152.406 -100.835 -151.562 -4722.47 44.6972 -101.063 39.1344 -4356.28 ENERGY: 822 2455.3654 3591.0100 5705.1809 12.6117 -87671.6402 1320.4719 0.0000 0.0000 0.0000 -74587.0002 0.0000 -74587.0002 -74587.0002 0.0000 -4588.1349 -4576.0013 329585.6008 -4588.1349 -4576.0013 PRESSURE: 823 -4641.65 -148.572 -91.3033 -148.572 -4730.59 50.1283 -91.3033 50.1283 -4362.22 GPRESSURE: 823 -4647.13 -148.299 -90.434 -148.559 -4735.86 45.8154 -93.6389 40.5927 -4363.09 ENERGY: 823 2453.0295 3590.1778 5704.7383 12.7830 -87672.3694 1322.3698 0.0000 0.0000 0.0000 -74589.2712 0.0000 -74589.2712 -74589.2712 0.0000 -4578.1554 -4582.0263 329585.6008 -4578.1554 -4582.0263 PRESSURE: 824 -4622.99 -149.557 -79.0648 -149.557 -4730.27 52.5169 -79.0648 52.5169 -4354.64 GPRESSURE: 824 -4644.52 -139.303 -70.2659 -141.731 -4763.54 48.2419 -79.4303 43.6762 -4378.92 ENERGY: 824 2470.7439 3596.1731 5704.1685 13.5251 -87674.2275 1327.8879 0.0000 0.0000 0.0000 -74561.7291 0.0000 -74561.7291 -74561.7291 0.0000 -4569.3007 -4595.6614 329585.6008 -4569.3007 -4595.6614 LINE MINIMIZER BRACKET: DX 0.000640332 0.00128066 DU -2.27091 27.5421 DUDX -11798 4877.06 38239.8 PRESSURE: 825 -4645.62 -148.343 -93.1298 -148.343 -4731.8 49.8116 -93.1298 49.8116 -4364.67 GPRESSURE: 825 -4647.77 -149.518 -93.4076 -149.459 -4731.96 45.4877 -95.7497 40.1638 -4361.05 ENERGY: 825 2452.9378 3590.1563 5704.8559 12.7197 -87672.1720 1321.7615 0.0000 0.0000 0.0000 -74589.7408 0.0000 -74589.7408 -74589.7408 0.0000 -4580.6959 -4580.2583 329585.6008 -4580.6959 -4580.2583 LINE MINIMIZER BRACKET: DX 0.000454962 0.00018537 DU -2.74056 0.469648 DUDX -11798 49.6765 4877.06 PRESSURE: 826 -4646.56 -148.292 -93.5963 -148.292 -4732.11 49.7359 -93.5963 49.7359 -4365.32 GPRESSURE: 826 -4647.86 -149.82 -94.1554 -149.684 -4730.98 45.4072 -96.2868 40.0588 -4360.55 ENERGY: 826 2453.0109 3590.1837 5704.8861 12.7059 -87672.0954 1321.6195 0.0000 0.0000 0.0000 -74589.6893 0.0000 -74589.6893 -74589.6893 0.0000 -4581.3317 -4579.7960 329585.6008 -4581.3317 -4579.7960 LINE MINIMIZER BRACKET: DX 4.54962e-05 0.00018537 DU -0.0515009 0.469648 DUDX -1135.16 49.6765 4877.06 PRESSURE: 827 -4645.71 -148.341 -93.1728 -148.341 -4731.82 49.8086 -93.1728 49.8086 -4364.74 GPRESSURE: 827 -4647.77 -149.549 -93.4787 -149.483 -4731.86 45.4843 -95.7994 40.158 -4361 ENERGY: 827 2452.9434 3590.1585 5704.8589 12.7183 -87672.1632 1321.7471 0.0000 0.0000 0.0000 -74589.7370 0.0000 -74589.7370 -74589.7370 0.0000 -4580.7573 -4580.2106 329585.6008 -4580.7573 -4580.2106 LINE MINIMIZER BRACKET: DX 4.54962e-06 0.00018537 DU -0.00377894 0.469648 DUDX -68.7849 49.6765 4877.06 PRESSURE: 828 -4645.63 -148.343 -93.1343 -148.343 -4731.8 49.8109 -93.1343 49.8109 -4364.68 GPRESSURE: 828 -4647.77 -149.521 -93.4149 -149.461 -4731.95 45.4869 -95.7549 40.1628 -4361.04 ENERGY: 828 2452.9383 3590.1565 5704.8562 12.7196 -87672.1715 1321.7600 0.0000 0.0000 0.0000 -74589.7409 0.0000 -74589.7409 -74589.7409 0.0000 -4580.7024 -4580.2540 329585.6008 -4580.7024 -4580.2540 LINE MINIMIZER BRACKET: DX 4.09466e-06 4.54962e-07 DU -0.00385117 7.22289e-05 DUDX -68.7849 37.8288 49.6765 PRESSURE: 829 -4645.64 -148.344 -93.1412 -148.344 -4731.8 49.8099 -93.1412 49.8099 -4364.69 GPRESSURE: 829 -4647.78 -149.524 -93.4244 -149.464 -4731.94 45.4859 -95.7624 40.1616 -4361.04 ENERGY: 829 2452.9388 3590.1567 5704.8564 12.7195 -87672.1749 1321.7587 0.0000 0.0000 0.0000 -74589.7447 0.0000 -74589.7447 -74589.7447 0.0000 -4580.7128 -4580.2546 329585.6008 -4580.7128 -4580.2546 LINE MINIMIZER BRACKET: DX 3.68519e-06 4.09466e-07 DU -0.00771726 0.00386609 DUDX -68.7849 27.1643 37.8288 LINE MINIMIZER REDUCING GRADIENT FROM 30920.7 TO 30.9207 PRESSURE: 830 -4645.39 -150.531 -96.363 -150.531 -4720.42 52.2603 -96.363 52.2603 -4354.93 GPRESSURE: 830 -4651.53 -151.523 -93.1513 -151.896 -4732.4 47.8628 -96.0454 43.2932 -4369.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2447.1493 3587.9865 5704.2183 12.6286 -87678.8174 1323.1933 0.0000 0.0000 0.0000 -74603.6414 0.0000 -74603.6414 -74603.6414 0.0000 -4573.5799 -4584.3673 329585.6008 -4573.5799 -4584.3673 PRESSURE: 831 -4648.38 -152.768 -99.5558 -152.768 -4712.43 54.6856 -99.5558 54.6856 -4348.81 GPRESSURE: 831 -4655.44 -153.601 -92.868 -154.42 -4733.13 50.2802 -96.3314 46.4626 -4377.65 ENERGY: 831 2446.6336 3588.1658 5703.6593 12.5954 -87685.6729 1325.2632 0.0000 0.0000 0.0000 -74609.3556 0.0000 -74609.3556 -74609.3556 0.0000 -4569.8724 -4588.7367 329585.6008 -4569.8724 -4588.7367 PRESSURE: 832 -4663.76 -157.346 -105.883 -157.346 -4705.82 59.8843 -105.883 59.8843 -4347.84 GPRESSURE: 832 -4663.41 -157.939 -92.2728 -159.704 -4734.53 55.6342 -96.9419 53.2991 -4396.02 ENERGY: 832 2461.4100 3595.5874 5702.7800 12.6988 -87699.8086 1331.3209 0.0000 0.0000 0.0000 -74596.0115 0.0000 -74596.0115 -74596.0115 0.0000 -4572.4735 -4597.9852 329585.6008 -4572.4735 -4597.9852 LINE MINIMIZER BRACKET: DX 0.000581793 0.00116359 DU -5.7142 13.3441 DUDX -16803.4 -2685.14 25577.5 PRESSURE: 833 -4649.32 -153.232 -100.188 -153.232 -4711.2 55.1812 -100.188 55.1812 -4348 GPRESSURE: 833 -4656.2 -154.034 -92.8052 -154.948 -4733.26 50.7806 -96.3852 47.1136 -4379.37 ENERGY: 833 2447.1630 3588.4839 5703.5570 12.5956 -87687.0415 1325.7537 0.0000 0.0000 0.0000 -74609.4883 0.0000 -74609.4883 -74609.4883 0.0000 -4569.5089 -4589.6092 329585.6008 -4569.5089 -4589.6092 LINE MINIMIZER BRACKET: DX 0.000116359 0.00104723 DU -0.132683 13.4768 DUDX -2685.14 139.088 25577.5 PRESSURE: 834 -4649.23 -153.185 -100.128 -153.185 -4711.32 55.1269 -100.128 55.1269 -4348.07 GPRESSURE: 834 -4656.13 -153.99 -92.8144 -154.895 -4733.25 50.7252 -96.3841 47.0431 -4379.2 ENERGY: 834 2447.1005 3588.4478 5703.5671 12.5955 -87686.9060 1325.7035 0.0000 0.0000 0.0000 -74609.4916 0.0000 -74609.4916 -74609.4916 0.0000 -4569.5411 -4589.5237 329585.6008 -4569.5411 -4589.5237 LINE MINIMIZER BRACKET: DX 0.000104723 1.16359e-05 DU -0.135902 0.00321866 DUDX -2685.14 -143.346 139.088 PRESSURE: 835 -4649.25 -153.193 -100.139 -153.193 -4711.3 55.136 -100.139 55.136 -4348.06 GPRESSURE: 835 -4656.14 -153.997 -92.8135 -154.903 -4733.25 50.7344 -96.385 47.0548 -4379.23 ENERGY: 835 2447.1110 3588.4539 5703.5654 12.5955 -87686.9291 1325.7121 0.0000 0.0000 0.0000 -74609.4912 0.0000 -74609.4912 -74609.4912 0.0000 -4569.5355 -4589.5383 329585.6008 -4569.5355 -4589.5383 LINE MINIMIZER BRACKET: DX 0.000104723 1.98584e-06 DU -0.135902 0.000363853 DUDX -2685.14 -143.346 -95.1716 PRESSURE: 836 -4649.23 -153.185 -100.128 -153.185 -4711.32 55.1269 -100.128 55.1269 -4348.07 GPRESSURE: 836 -4656.13 -153.99 -92.8144 -154.895 -4733.25 50.7252 -96.3841 47.0431 -4379.2 ENERGY: 836 2447.1005 3588.4478 5703.5671 12.5955 -87686.9060 1325.7035 0.0000 0.0000 0.0000 -74609.4915 0.0000 -74609.4915 -74609.4915 0.0000 -4569.5411 -4589.5237 329585.6008 -4569.5411 -4589.5237 LINE MINIMIZER REDUCING GRADIENT FROM 33378.8 TO 33.3788 PRESSURE: 837 -4682.48 -153.177 -96.8414 -153.177 -4739.71 53.6074 -96.8414 53.6074 -4368.94 GPRESSURE: 837 -4665.95 -157.815 -90.2272 -158.025 -4740.8 47.265 -94.301 45.6277 -4380.53 ENERGY: 837 2451.2977 3590.5422 5702.9674 12.6772 -87707.7865 1327.0399 0.0000 0.0000 0.0000 -74623.2621 0.0000 -74623.2621 -74623.2621 0.0000 -4597.0423 -4595.7602 329585.6008 -4597.0423 -4595.7602 PRESSURE: 838 -4719.07 -153.019 -93.7204 -153.019 -4771.42 52.0398 -93.7204 52.0398 -4393.68 GPRESSURE: 838 -4675.95 -161.525 -87.84 -161.047 -4748.41 43.7485 -92.4117 44.136 -4382.4 ENERGY: 838 2461.4010 3594.8875 5702.4580 12.8866 -87728.8488 1329.0686 0.0000 0.0000 0.0000 -74628.1471 0.0000 -74628.1471 -74628.1471 0.0000 -4628.0600 -4602.2571 329585.6008 -4628.0600 -4602.2571 PRESSURE: 839 -4802.93 -152.384 -87.36 -152.384 -4844.44 48.7943 -87.36 48.7943 -4454.79 GPRESSURE: 839 -4697.11 -168.69 -83.0578 -166.882 -4763.46 36.5816 -88.5848 40.9882 -4387.75 ENERGY: 839 2499.4156 3610.3248 5701.7052 13.6988 -87771.5683 1335.1946 0.0000 0.0000 0.0000 -74611.2292 0.0000 -74611.2292 -74611.2292 0.0000 -4700.7197 -4616.1055 329585.6008 -4700.7197 -4616.1055 LINE MINIMIZER BRACKET: DX 0.000544906 0.00108981 DU -4.88502 16.9179 DUDX -17165.2 -920.053 31701.6 PRESSURE: 840 -4726.83 -152.97 -93.057 -152.97 -4778.15 51.7413 -93.057 51.7413 -4399.12 GPRESSURE: 840 -4678 -162.249 -87.3286 -161.639 -4749.93 43.0593 -91.9984 43.8494 -4382.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2464.1323 3596.0265 5702.3669 12.9440 -87733.0920 1329.5572 0.0000 0.0000 0.0000 -74628.0652 0.0000 -74628.0652 -74628.0652 0.0000 -4634.6963 -4603.5986 329585.6008 -4634.6963 -4603.5986 LINE MINIMIZER BRACKET: DX 0.000544906 0.000108981 DU -4.88502 0.0819537 DUDX -17165.2 -920.053 2333.6 PRESSURE: 841 -4721.2 -153.02 -93.5546 -153.02 -4773.25 51.9607 -93.5546 51.9607 -4395.16 GPRESSURE: 841 -4676.52 -161.74 -87.7151 -161.226 -4748.82 43.5619 -92.3145 44.0602 -4382.53 ENERGY: 841 2462.1288 3595.1919 5702.4326 12.9019 -87730.0134 1329.2003 0.0000 0.0000 0.0000 -74628.1580 0.0000 -74628.1580 -74628.1580 0.0000 -4629.8693 -4602.6224 329585.6008 -4629.8693 -4602.6224 LINE MINIMIZER BRACKET: DX 2.99837e-05 7.89976e-05 DU -0.010829 0.0927827 DUDX -920.053 -25.1218 2333.6 LINE MINIMIZER REDUCING GRADIENT FROM 31130.7 TO 31.1307 PRESSURE: 842 -4728.18 -149.125 -89.1149 -149.125 -4783.98 50.4186 -89.1149 50.4186 -4404.24 GPRESSURE: 842 -4680.08 -154.981 -85.1908 -153.322 -4755.84 43.2696 -90.5869 44.7153 -4383.39 ENERGY: 842 2463.1835 3595.5198 5701.8092 13.1296 -87744.3943 1329.9720 0.0000 0.0000 0.0000 -74640.7802 0.0000 -74640.7802 -74640.7802 0.0000 -4638.7979 -4606.4381 329585.6008 -4638.7979 -4606.4381 PRESSURE: 843 -4738.58 -145.035 -84.8669 -145.035 -4797.83 48.9315 -84.8669 48.9315 -4416.51 GPRESSURE: 843 -4684.18 -148.037 -82.8729 -145.251 -4762.99 43.1107 -89.0759 45.5027 -4384.37 ENERGY: 843 2470.4300 3597.7344 5701.2526 13.4188 -87758.8933 1331.3374 0.0000 0.0000 0.0000 -74644.7200 0.0000 -74644.7200 -74644.7200 0.0000 -4650.9726 -4610.5117 329585.6008 -4650.9726 -4610.5117 PRESSURE: 844 -4769.99 -136.319 -77.156 -136.319 -4835.19 45.5638 -77.156 45.5638 -4451.59 GPRESSURE: 844 -4694.26 -133.673 -79.0729 -128.643 -4777.93 42.649 -86.9197 46.9026 -4387.72 ENERGY: 844 2503.5049 3607.8390 5700.3389 14.1811 -87788.7104 1335.8665 0.0000 0.0000 0.0000 -74626.9799 0.0000 -74626.9799 -74626.9799 0.0000 -4685.5885 -4619.9720 329585.6008 -4685.5885 -4619.9720 LINE MINIMIZER BRACKET: DX 0.000545626 0.00109125 DU -3.93984 17.7401 DUDX -15356 433.252 32072.6 PRESSURE: 845 -4737.35 -145.457 -85.2915 -145.457 -4796.3 49.069 -85.2915 49.069 -4415.09 GPRESSURE: 845 -4683.7 -148.743 -83.1046 -146.069 -4762.26 43.1132 -89.2254 45.4092 -4384.22 ENERGY: 845 2469.4267 3597.4280 5701.3053 13.3872 -87757.4123 1331.1740 0.0000 0.0000 0.0000 -74644.6912 0.0000 -74644.6912 -74644.6912 0.0000 -4649.5789 -4610.0624 329585.6008 -4649.5789 -4610.0624 LINE MINIMIZER BRACKET: DX 5.45626e-05 0.00109125 DU -0.0288242 17.7401 DUDX -1146.47 433.252 32072.6 PRESSURE: 846 -4738.3 -145.134 -84.9675 -145.134 -4797.48 48.9622 -84.9675 48.9622 -4416.15 GPRESSURE: 846 -4684.07 -148.2 -82.9296 -145.438 -4762.82 43.1118 -89.115 45.4815 -4384.3 ENERGY: 846 2470.1986 3597.6638 5701.2644 13.4116 -87758.5476 1331.3000 0.0000 0.0000 0.0000 -74644.7091 0.0000 -74644.7091 -74644.7091 0.0000 -4650.6417 -4610.3961 329585.6008 -4650.6417 -4610.3961 LINE MINIMIZER BRACKET: DX 1.22926e-05 0.00109125 DU -0.0108536 17.7401 DUDX 77.3387 433.252 32072.6 PRESSURE: 847 -4738.58 -145.035 -84.8669 -145.035 -4797.83 48.9315 -84.8669 48.9315 -4416.51 GPRESSURE: 847 -4684.18 -148.037 -82.8729 -145.251 -4762.99 43.1107 -89.0759 45.5027 -4384.37 ENERGY: 847 2470.4300 3597.7344 5701.2526 13.4188 -87758.8933 1331.3374 0.0000 0.0000 0.0000 -74644.7200 0.0000 -74644.7200 -74644.7200 0.0000 -4650.9726 -4610.5117 329585.6008 -4650.9726 -4610.5117 LINE MINIMIZER REDUCING GRADIENT FROM 30748.2 TO 30.7482 PRESSURE: 848 -4708.22 -153.522 -89.3042 -153.522 -4766.75 52.0844 -89.3042 52.0844 -4383.39 GPRESSURE: 848 -4682.99 -152.615 -87.0636 -150.32 -4757.26 49.0525 -93.0638 50.318 -4372.41 ENERGY: 848 2461.4820 3595.0585 5700.5728 13.4034 -87760.1667 1332.4645 0.0000 0.0000 0.0000 -74657.1856 0.0000 -74657.1856 -74657.1856 0.0000 -4619.4542 -4604.2208 329585.6008 -4619.4542 -4604.2208 PRESSURE: 849 -4681 -161.849 -93.701 -161.849 -4738.58 55.1799 -93.701 55.1799 -4353.11 GPRESSURE: 849 -4682.19 -157.129 -91.2065 -155.332 -4751.49 54.9648 -97.0085 55.1197 -4360.44 ENERGY: 849 2457.5554 3594.2705 5699.9435 13.4398 -87761.5572 1334.1945 0.0000 0.0000 0.0000 -74662.1536 0.0000 -74662.1536 -74662.1536 0.0000 -4590.8955 -4598.0404 329585.6008 -4590.8955 -4598.0404 PRESSURE: 850 -4635.89 -178.663 -102.513 -178.663 -4691.45 61.3449 -102.513 61.3449 -4301.89 GPRESSURE: 850 -4681.63 -166.605 -99.5024 -165.823 -4740.35 66.8561 -104.916 64.8114 -4337.39 TIMING: 850 CPU: 9.19667, 0.0101159/step Wall: 9.19667, 0.0101158/step, 0.00885136 hours remaining, 3658.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 2464.7629 3598.3672 5698.8370 13.6676 -87765.0544 1339.4733 0.0000 0.0000 0.0000 -74649.9463 0.0000 -74649.9463 -74649.9463 0.0000 -4543.0780 -4586.4560 329585.6008 -4543.0780 -4586.4560 LINE MINIMIZER BRACKET: DX 0.000524908 0.00104982 DU -4.968 12.2073 DUDX -16608.7 -2465.62 25860.8 PRESSURE: 851 -4675.89 -163.523 -94.5742 -163.523 -4733.29 55.8442 -94.5742 55.8442 -4347.44 GPRESSURE: 851 -4682.03 -158.055 -92.0281 -156.355 -4750.33 56.1993 -97.7913 56.1296 -4358.1 ENERGY: 851 2457.3725 3594.3396 5699.8237 13.4533 -87761.8531 1334.6130 0.0000 0.0000 0.0000 -74662.2511 0.0000 -74662.2511 -74662.2511 0.0000 -4585.5432 -4596.8207 329585.6008 -4585.5432 -4596.8207 LINE MINIMIZER BRACKET: DX 0.000104982 0.000944834 DU -0.0974819 12.3048 DUDX -2465.62 364.134 25860.8 PRESSURE: 852 -4676.62 -163.294 -94.4496 -163.294 -4734.04 55.7468 -94.4496 55.7468 -4348.24 GPRESSURE: 852 -4682.06 -157.931 -91.911 -156.218 -4750.51 56.0223 -97.6791 55.9835 -4358.44 ENERGY: 852 2457.3861 3594.3253 5699.8405 13.4512 -87761.8197 1334.5526 0.0000 0.0000 0.0000 -74662.2640 0.0000 -74662.2640 -74662.2640 0.0000 -4586.2998 -4597.0025 329585.6008 -4586.2998 -4597.0025 LINE MINIMIZER BRACKET: DX 9.01957e-05 1.47859e-05 DU -0.110406 0.0129245 DUDX -2465.62 -34.3784 364.134 PRESSURE: 853 -4676.55 -163.316 -94.4603 -163.316 -4733.98 55.7542 -94.4603 55.7542 -4348.16 GPRESSURE: 853 -4682.06 -157.943 -91.9207 -156.23 -4750.5 56.0378 -97.6885 55.9957 -4358.41 ENERGY: 853 2457.3846 3594.3266 5699.8388 13.4514 -87761.8271 1334.5586 0.0000 0.0000 0.0000 -74662.2671 0.0000 -74662.2671 -74662.2671 0.0000 -4586.2288 -4596.9890 329585.6008 -4586.2288 -4596.9890 LINE MINIMIZER BRACKET: DX 1.47859e-06 1.33073e-05 DU -0.00309533 0.0160198 DUDX -34.3784 5.4684 364.134 LINE MINIMIZER REDUCING GRADIENT FROM 31160.6 TO 31.1606 PRESSURE: 854 -4656.54 -158.934 -96.9821 -158.934 -4720.48 58.615 -96.9821 58.615 -4349 GPRESSURE: 854 -4677.56 -155.259 -94.2944 -153.629 -4746.91 59.1695 -97.5313 58.6072 -4367.33 ENERGY: 854 2450.8169 3593.2692 5699.3099 13.2339 -87766.9316 1335.9205 0.0000 0.0000 0.0000 -74674.3811 0.0000 -74674.3811 -74674.3811 0.0000 -4575.3378 -4597.2682 329585.6008 -4575.3378 -4597.2682 PRESSURE: 855 -4639.37 -154.648 -99.5084 -154.648 -4709.84 61.4514 -99.5084 61.4514 -4352.94 GPRESSURE: 855 -4673.25 -152.748 -96.6584 -151.209 -4743.45 62.3561 -97.3614 61.2599 -4376.55 ENERGY: 855 2449.7250 3593.8771 5698.8474 13.0785 -87772.1446 1337.8316 0.0000 0.0000 0.0000 -74678.7849 0.0000 -74678.7849 -74678.7849 0.0000 -4567.3822 -4597.7499 329585.6008 -4567.3822 -4597.7499 PRESSURE: 856 -4614.09 -146.252 -104.629 -146.252 -4697.44 67.1091 -104.629 67.1091 -4370.17 GPRESSURE: 856 -4665.71 -148.128 -101.404 -146.81 -4737.24 68.9561 -97.0232 66.7391 -4395.91 ENERGY: 856 2464.0096 3600.0840 5698.1221 12.9532 -87783.1490 1343.3175 0.0000 0.0000 0.0000 -74664.6626 0.0000 -74664.6626 -74664.6626 0.0000 -4560.5658 -4599.6179 329585.6008 -4560.5658 -4599.6179 LINE MINIMIZER BRACKET: DX 0.000508679 0.00101736 DU -4.40384 14.1223 DUDX -16154.3 -1126.08 29018.5 PRESSURE: 857 -4636.28 -153.822 -100.016 -153.822 -4708.07 62.0226 -100.016 62.0226 -4354.06 GPRESSURE: 857 -4672.41 -152.286 -97.132 -150.77 -4742.8 63.0061 -97.3283 61.8027 -4378.39 ENERGY: 857 2450.1646 3594.1984 5698.7629 13.0548 -87773.1955 1338.2801 0.0000 0.0000 0.0000 -74678.7347 0.0000 -74678.7347 -74678.7347 0.0000 -4566.1377 -4597.8662 329585.6008 -4566.1377 -4597.8662 LINE MINIMIZER BRACKET: DX 0.000508679 0.000101736 DU -4.40384 0.0502502 DUDX -16154.3 -1126.08 1882.5 PRESSURE: 858 -4638.27 -154.364 -99.6942 -154.364 -4709.2 61.6432 -99.6942 61.6432 -4353.3 GPRESSURE: 858 -4672.95 -152.589 -96.8318 -151.059 -4743.21 62.5752 -97.3593 61.4408 -4377.18 ENERGY: 858 2449.8529 3593.9812 5698.8178 13.0700 -87772.4998 1337.9850 0.0000 0.0000 0.0000 -74678.7929 0.0000 -74678.7929 -74678.7929 0.0000 -4566.9250 -4597.7781 329585.6008 -4566.9250 -4597.7781 LINE MINIMIZER BRACKET: DX 3.53587e-05 6.63771e-05 DU -0.00792405 0.0581742 DUDX -1126.08 -80.4759 1882.5 PRESSURE: 859 -4638.07 -154.308 -99.7224 -154.308 -4709.08 61.6779 -99.7224 61.6779 -4353.38 GPRESSURE: 859 -4672.9 -152.558 -96.8579 -151.028 -4743.17 62.6155 -97.3513 61.4743 -4377.3 ENERGY: 859 2449.8799 3594.0017 5698.8122 13.0684 -87772.5705 1338.0141 0.0000 0.0000 0.0000 -74678.7942 0.0000 -74678.7942 -74678.7942 0.0000 -4566.8455 -4597.7884 329585.6008 -4566.8455 -4597.7884 LDB: ============= START OF LOAD BALANCING ============== 30.8829 LDB: ============== END OF LOAD BALANCING =============== 30.883 LDB: =============== DONE WITH MIGRATION ================ 30.8839 LINE MINIMIZER BRACKET: DX 6.63771e-06 5.97394e-05 DU -0.00132896 0.0595032 DUDX -80.4759 115.777 1882.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 860 -4638.11 -154.317 -99.7158 -154.317 -4709.11 61.6699 -99.7158 61.6699 -4353.37 GPRESSURE: 860 -4672.91 -152.562 -96.8513 -151.032 -4743.18 62.6065 -97.3515 61.4662 -4377.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2449.8749 3593.9979 5698.8133 13.0687 -87772.5594 1338.0087 0.0000 0.0000 0.0000 -74678.7959 0.0000 -74678.7959 -74678.7959 0.0000 -4566.8622 -4597.7887 329585.6008 -4566.8622 -4597.7887 LINE MINIMIZER BRACKET: DX 5.4217e-06 1.21601e-06 DU -0.00305622 0.00172727 DUDX -80.4759 79.8081 115.777 PRESSURE: 861 -4638.13 -154.322 -99.714 -154.322 -4709.11 61.6657 -99.714 61.6657 -4353.36 GPRESSURE: 861 -4672.92 -152.565 -96.8497 -151.036 -4743.18 62.6017 -97.3528 61.4624 -4377.27 ENERGY: 861 2449.8726 3593.9963 5698.8137 13.0688 -87772.5539 1338.0063 0.0000 0.0000 0.0000 -74678.7961 0.0000 -74678.7961 -74678.7961 0.0000 -4566.8690 -4597.7883 329585.6008 -4566.8690 -4597.7883 LINE MINIMIZER BRACKET: DX 4.87953e-06 5.4217e-07 DU -0.00326174 0.000205516 DUDX -80.4759 63.7621 79.8081 PRESSURE: 862 -4638.15 -154.325 -99.7115 -154.325 -4709.12 61.6623 -99.7115 61.6623 -4353.36 GPRESSURE: 862 -4672.92 -152.566 -96.8474 -151.037 -4743.18 62.5978 -97.3528 61.459 -4377.26 ENERGY: 862 2449.8706 3593.9947 5698.8141 13.0690 -87772.5482 1338.0042 0.0000 0.0000 0.0000 -74678.7956 0.0000 -74678.7956 -74678.7956 0.0000 -4566.8743 -4597.7868 329585.6008 -4566.8743 -4597.7868 LINE MINIMIZER BRACKET: DX 4.87953e-07 5.4217e-07 DU -0.000563968 0.000205516 DUDX 49.338 63.7621 79.8081 PRESSURE: 863 -4638.13 -154.322 -99.714 -154.322 -4709.11 61.6657 -99.714 61.6657 -4353.36 GPRESSURE: 863 -4672.92 -152.565 -96.8497 -151.036 -4743.18 62.6017 -97.3528 61.4624 -4377.27 ENERGY: 863 2449.8726 3593.9963 5698.8137 13.0688 -87772.5539 1338.0063 0.0000 0.0000 0.0000 -74678.7961 0.0000 -74678.7961 -74678.7961 0.0000 -4566.8690 -4597.7883 329585.6008 -4566.8690 -4597.7883 LINE MINIMIZER REDUCING GRADIENT FROM 31495.9 TO 31.4959 PRESSURE: 864 -4662.03 -152.226 -96.249 -152.226 -4725.46 64.4283 -96.249 64.4283 -4359.83 GPRESSURE: 864 -4682.37 -150.988 -95.0124 -148.477 -4742.44 64.0068 -92.4191 63.3762 -4368.2 ENERGY: 864 2453.1841 3594.1223 5698.4698 12.9107 -87790.1892 1340.6841 0.0000 0.0000 0.0000 -74690.8183 0.0000 -74690.8183 -74690.8183 0.0000 -4582.4392 -4597.6706 329585.6008 -4582.4392 -4597.6706 PRESSURE: 865 -4688.97 -150.044 -92.8531 -150.044 -4744.59 67.2499 -92.8531 67.2499 -4369.34 GPRESSURE: 865 -4692.27 -149.421 -93.2487 -145.934 -4741.87 65.5085 -87.5764 65.3723 -4359.5 ENERGY: 865 2461.2705 3595.9578 5698.1942 12.8076 -87808.0250 1343.8605 0.0000 0.0000 0.0000 -74695.9344 0.0000 -74695.9344 -74695.9344 0.0000 -4600.9649 -4597.8800 329585.6008 -4600.9649 -4597.8800 PRESSURE: 866 -4751.75 -145.301 -86.7443 -145.301 -4791.1 73.2085 -86.7443 73.2085 -4397.28 GPRESSURE: 866 -4713.19 -146.205 -90.4293 -140.792 -4741.09 68.938 -78.6151 69.8032 -4343 ENERGY: 866 2491.8263 3604.7500 5697.8424 12.7644 -87844.1741 1351.7392 0.0000 0.0000 0.0000 -74685.2518 0.0000 -74685.2518 -74685.2518 0.0000 -4646.7137 -4599.0921 329585.6008 -4646.7137 -4599.0921 LINE MINIMIZER BRACKET: DX 0.000490806 0.000981612 DU -5.1161 10.6826 DUDX -17393.8 -3259.58 25131.1 PRESSURE: 867 -4695.55 -149.523 -92.1482 -149.523 -4749.36 67.9239 -92.1482 67.9239 -4371.99 GPRESSURE: 867 -4694.57 -149.059 -92.9234 -145.344 -4741.72 65.8837 -86.5394 65.8597 -4357.57 ENERGY: 867 2463.8128 3596.6231 5698.1402 12.7916 -87812.1491 1344.6641 0.0000 0.0000 0.0000 -74696.1173 0.0000 -74696.1173 -74696.1173 0.0000 -4605.6353 -4597.9538 329585.6008 -4605.6353 -4597.9538 LINE MINIMIZER BRACKET: DX 0.000113123 0.000868489 DU -0.182852 10.8655 DUDX -3259.58 3.61842 25131.1 LINE MINIMIZER REDUCING GRADIENT FROM 31538.5 TO 31.5385 PRESSURE: 868 -4711.94 -153.225 -95.403 -153.225 -4775.94 69.209 -95.403 69.209 -4394.54 GPRESSURE: 868 -4700.22 -150.904 -98.0956 -145.573 -4755.31 65.9273 -91.1644 66.1548 -4369.94 ENERGY: 868 2465.0689 3596.1209 5697.7753 12.7643 -87827.4780 1347.7699 0.0000 0.0000 0.0000 -74707.9788 0.0000 -74707.9788 -74707.9788 0.0000 -4627.4742 -4608.4919 329585.6008 -4627.4742 -4608.4919 PRESSURE: 869 -4731.06 -156.754 -98.7171 -156.754 -4805.41 70.2709 -98.7171 70.2709 -4420.06 GPRESSURE: 869 -4706.09 -152.617 -103.287 -145.682 -4769.17 65.7672 -95.8289 66.2568 -4382.66 ENERGY: 869 2470.6433 3597.3653 5697.4791 12.7990 -87842.9904 1351.3436 0.0000 0.0000 0.0000 -74713.3602 0.0000 -74713.3602 -74713.3602 0.0000 -4652.1788 -4619.3053 329585.6008 -4652.1788 -4619.3053 PRESSURE: 870 -4777.5 -163.725 -105.157 -163.725 -4872.41 71.7423 -105.157 71.7423 -4480.07 GPRESSURE: 870 -4718.46 -156.124 -113.355 -145.977 -4797.02 64.8746 -104.86 65.8909 -4409.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2494.7535 3605.0961 5697.0927 13.0576 -87874.4332 1359.9294 0.0000 0.0000 0.0000 -74704.5039 0.0000 -74704.5039 -74704.5039 0.0000 -4709.9952 -4641.5574 329585.6008 -4709.9952 -4641.5574 LINE MINIMIZER BRACKET: DX 0.000477753 0.000955506 DU -5.38137 8.85622 DUDX -17971.4 -4386.13 22867.1 PRESSURE: 871 -4737.75 -157.862 -99.7579 -157.862 -4815.42 70.5478 -99.7579 70.5478 -4428.9 GPRESSURE: 871 -4707.98 -153.154 -104.92 -145.699 -4773.6 65.6565 -97.2921 66.2318 -4386.83 ENERGY: 871 2473.3503 3598.1357 5697.3986 12.8234 -87847.9846 1352.5922 0.0000 0.0000 0.0000 -74713.6844 0.0000 -74713.6844 -74713.6844 0.0000 -4660.6885 -4622.8040 329585.6008 -4660.6885 -4622.8040 LINE MINIMIZER BRACKET: DX 0.000153462 0.000802044 DU -0.324255 9.18048 DUDX -4386.13 -17.5714 22867.1 LINE MINIMIZER REDUCING GRADIENT FROM 24285.6 TO 24.2856 PRESSURE: 872 -4721.07 -159.247 -101.887 -159.247 -4792.94 70.533 -101.887 70.533 -4406.5 GPRESSURE: 872 -4710.73 -156.271 -107.385 -147.755 -4771.69 66.9649 -99.6944 67.4345 -4387.48 ENERGY: 872 2464.9290 3594.2866 5696.8414 12.7767 -87847.2526 1354.0476 0.0000 0.0000 0.0000 -74724.3714 0.0000 -74724.3714 -74724.3714 0.0000 -4640.1702 -4623.2990 329585.6008 -4640.1702 -4623.2990 PRESSURE: 873 -4706.42 -160.663 -103.959 -160.663 -4772.56 70.4831 -103.959 70.4831 -4386.31 GPRESSURE: 873 -4713.59 -159.503 -109.779 -149.919 -4769.91 68.2919 -102.038 68.6783 -4388.42 ENERGY: 873 2459.2294 3591.5157 5696.3339 12.7788 -87846.7078 1355.8203 0.0000 0.0000 0.0000 -74731.0297 0.0000 -74731.0297 -74731.0297 0.0000 -4621.7627 -4623.9754 329585.6008 -4621.7627 -4623.9754 PRESSURE: 874 -4682.89 -163.245 -107.807 -163.245 -4737.88 70.1312 -107.807 70.1312 -4351.92 GPRESSURE: 874 -4719.38 -165.916 -114.267 -154.204 -4766.55 70.8564 -106.428 71.1082 -4390.55 ENERGY: 874 2455.9729 3589.2149 5695.4664 12.9303 -87845.8785 1360.3426 0.0000 0.0000 0.0000 -74731.9513 0.0000 -74731.9513 -74731.9513 0.0000 -4590.8987 -4625.4906 329585.6008 -4590.8987 -4625.4906 PRESSURE: 875 -4659.84 -167.584 -114.73 -167.584 -4693.17 68.4466 -114.73 68.4466 -4307.93 GPRESSURE: 875 -4732.03 -178.773 -122.401 -162.856 -4760.76 75.5974 -114.463 75.7448 -4396.66 ENERGY: 875 2481.9464 3597.6264 5694.3006 13.8336 -87845.9969 1373.4929 0.0000 0.0000 0.0000 -74684.7970 0.0000 -74684.7970 -74684.7970 0.0000 -4553.6446 -4629.8180 329585.6008 -4553.6446 -4629.8180 LINE MINIMIZER BRACKET: DX 0.0010526 0.0021052 DU -0.921554 47.1543 DUDX -8752.11 6795.71 38048.7 PRESSURE: 876 -4692.4 -162.137 -106.175 -162.137 -4752.22 70.3177 -106.175 70.3177 -4366.12 GPRESSURE: 876 -4716.85 -163.077 -112.357 -152.308 -4767.99 69.7213 -104.556 70.0314 -4389.51 ENERGY: 876 2456.0775 3589.7003 5695.8266 12.8388 -87846.1938 1358.1766 0.0000 0.0000 0.0000 -74733.5740 0.0000 -74733.5740 -74733.5740 0.0000 -4603.5819 -4624.7858 329585.6008 -4603.5819 -4624.7858 LINE MINIMIZER BRACKET: DX 0.000586365 0.000466234 DU -2.5443 1.62275 DUDX -8752.11 -94.5637 6795.71 PRESSURE: 877 -4691.36 -162.26 -106.346 -162.26 -4750.68 70.287 -106.346 70.287 -4364.61 GPRESSURE: 877 -4717.08 -163.37 -112.556 -152.509 -4767.81 69.8221 -104.751 70.1248 -4389.59 ENERGY: 877 2455.9714 3589.6136 5695.7888 12.8462 -87846.1336 1358.3815 0.0000 0.0000 0.0000 -74733.5322 0.0000 -74733.5322 -74733.5322 0.0000 -4602.2137 -4624.8245 329585.6008 -4602.2137 -4624.8245 LINE MINIMIZER BRACKET: DX 0.000586365 4.66234e-05 DU -2.5443 0.0418711 DUDX -8752.11 -94.5637 594.073 PRESSURE: 878 -4692.3 -162.145 -106.188 -162.145 -4752.07 70.3218 -106.188 70.3218 -4365.96 GPRESSURE: 878 -4716.87 -163.102 -112.373 -152.323 -4767.97 69.7385 -104.572 70.0482 -4389.51 ENERGY: 878 2456.0659 3589.6913 5695.8228 12.8395 -87846.1852 1358.1970 0.0000 0.0000 0.0000 -74733.5688 0.0000 -74733.5688 -74733.5688 0.0000 -4603.4414 -4624.7866 329585.6008 -4603.4414 -4624.7866 LINE MINIMIZER BRACKET: DX 0.000586365 4.66234e-06 DU -2.5443 0.00527009 DUDX -8752.11 -94.5637 -25.6593 PRESSURE: 879 -4692.4 -162.137 -106.175 -162.137 -4752.22 70.3177 -106.175 70.3177 -4366.12 GPRESSURE: 879 -4716.85 -163.077 -112.357 -152.308 -4767.99 69.7213 -104.556 70.0315 -4389.51 ENERGY: 879 2456.0775 3589.7003 5695.8266 12.8388 -87846.1938 1358.1766 0.0000 0.0000 0.0000 -74733.5740 0.0000 -74733.5740 -74733.5740 0.0000 -4603.5819 -4624.7858 329585.6008 -4603.5819 -4624.7858 LDB: ============= START OF LOAD BALANCING ============== 31.0894 LDB: Largest compute 2862 load 0.024245 is 14.3% of average load 0.169563 LDB: Average compute 0.005541 is 3.3% of average load 0.169563 LDB: TIME 31.0924 LOAD: AVG 0.169563 MAX 0.186394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.04 MB LDB: TIME 31.0937 LOAD: AVG 0.169563 MAX 0.186394 PROXIES: TOTAL 1151 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3658.04 MB LDB: TIME 31.0978 LOAD: AVG 0.169563 MAX 0.178985 PROXIES: TOTAL 1147 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3658.04 MB LDB: ============== END OF LOAD BALANCING =============== 31.1003 LDB: =============== DONE WITH MIGRATION ================ 31.1036 LINE MINIMIZER REDUCING GRADIENT FROM 34204.9 TO 34.2049 Info: useSync: 1 useProxySync: 0 PRESSURE: 880 -4694.89 -151.672 -106.091 -151.672 -4771.9 63.1152 -106.091 63.1152 -4347.93 GPRESSURE: 880 -4709.42 -155.731 -111.459 -146.443 -4784.35 65.6095 -103.658 67.0735 -4369.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2455.8248 3587.9821 5694.6205 12.6187 -87864.9533 1361.4750 0.0000 0.0000 0.0000 -74752.4323 0.0000 -74752.4323 -74752.4323 0.0000 -4604.9055 -4621.0820 329585.6008 -4604.9055 -4621.0820 PRESSURE: 881 -4707.94 -140.594 -105.895 -140.594 -4802.08 55.8276 -105.895 55.8276 -4340.8 GPRESSURE: 881 -4702.96 -148.017 -110.223 -140.256 -4801.17 61.5325 -102.437 64.1292 -4350.54 ENERGY: 881 2469.5831 3591.6077 5693.6339 12.6313 -87884.4625 1366.4773 0.0000 0.0000 0.0000 -74750.5292 0.0000 -74750.5292 -74750.5292 0.0000 -4616.9418 -4618.2237 329585.6008 -4616.9418 -4618.2237 LINE MINIMIZER BRACKET: DX 0.000855664 0.000855664 DU -18.8582 1.90301 DUDX -34204.9 -9981.88 14394.8 PRESSURE: 882 -4699.04 -147.258 -105.998 -147.258 -4783.08 60.0889 -105.998 60.0889 -4343.69 GPRESSURE: 882 -4706.76 -152.662 -110.965 -143.99 -4791.28 63.8839 -103.17 65.8139 -4361.61 ENERGY: 882 2459.7530 3588.8196 5694.1909 12.5961 -87872.8957 1363.3090 0.0000 0.0000 0.0000 -74754.2270 0.0000 -74754.2270 -74754.2270 0.0000 -4608.6030 -4619.8846 329585.6008 -4608.6030 -4619.8846 LINE MINIMIZER BRACKET: DX 0.000349877 0.000505786 DU -1.79479 3.6978 DUDX -9981.88 -36.9069 14394.8 PRESSURE: 883 -4699.77 -146.593 -105.967 -146.593 -4784.81 59.6627 -105.967 59.6627 -4343.2 GPRESSURE: 883 -4706.37 -152.196 -110.873 -143.615 -4792.26 63.6455 -103.08 65.6442 -4360.46 ENERGY: 883 2460.5150 3589.0145 5694.1318 12.5961 -87874.0339 1363.5980 0.0000 0.0000 0.0000 -74754.1785 0.0000 -74754.1785 -74754.1785 0.0000 -4609.2615 -4619.6975 329585.6008 -4609.2615 -4619.6975 LINE MINIMIZER BRACKET: DX 0.000349877 5.05786e-05 DU -1.79479 0.0485668 DUDX -9981.88 -36.9069 1403.29 PRESSURE: 884 -4699.1 -147.199 -106.001 -147.199 -4783.25 60.0459 -106.001 60.0459 -4343.63 GPRESSURE: 884 -4706.71 -152.622 -110.961 -143.961 -4791.38 63.8598 -103.165 65.7962 -4361.49 ENERGY: 884 2459.8270 3588.8383 5694.1850 12.5961 -87873.0022 1363.3376 0.0000 0.0000 0.0000 -74754.2182 0.0000 -74754.2182 -74754.2182 0.0000 -4608.6587 -4619.8573 329585.6008 -4608.6587 -4619.8573 LINE MINIMIZER BRACKET: DX 0.000349877 5.05786e-06 DU -1.79479 0.00879714 DUDX -9981.88 -36.9069 107.072 PRESSURE: 885 -4699.05 -147.255 -106 -147.255 -4783.09 60.0856 -106 60.0856 -4343.69 GPRESSURE: 885 -4706.77 -152.661 -110.966 -143.991 -4791.29 63.8824 -103.171 65.8129 -4361.6 ENERGY: 885 2459.7604 3588.8215 5694.1903 12.5961 -87872.9089 1363.3118 0.0000 0.0000 0.0000 -74754.2288 0.0000 -74754.2288 -74754.2288 0.0000 -4608.6116 -4619.8850 329585.6008 -4608.6116 -4619.8850 LINE MINIMIZER BRACKET: DX 5.05786e-07 4.55208e-06 DU -0.0017434 0.0105405 DUDX -36.9069 -22.5049 107.072 LINE MINIMIZER REDUCING GRADIENT FROM 41171.4 TO 41.1714 PRESSURE: 886 -4725.64 -150.867 -106.829 -150.867 -4803.68 60.6247 -106.829 60.6247 -4378.31 GPRESSURE: 886 -4709.3 -155.95 -111.017 -148.184 -4788.95 64.807 -103.691 67.1239 -4372.4 ENERGY: 886 2464.3411 3589.3685 5693.4983 12.5864 -87892.1761 1365.6292 0.0000 0.0000 0.0000 -74766.7525 0.0000 -74766.7525 -74766.7525 0.0000 -4635.8766 -4623.5522 329585.6008 -4635.8766 -4623.5522 PRESSURE: 887 -4755.66 -154.475 -107.363 -154.475 -4827.75 61.1269 -107.363 61.1269 -4416.49 GPRESSURE: 887 -4712.28 -159.297 -110.795 -152.451 -4786.97 65.7601 -103.932 68.4654 -4383.72 ENERGY: 887 2473.7149 3591.5480 5692.8516 12.6480 -87911.7917 1368.4740 0.0000 0.0000 0.0000 -74772.5551 0.0000 -74772.5551 -74772.5551 0.0000 -4666.6307 -4627.6572 329585.6008 -4666.6307 -4627.6572 PRESSURE: 888 -4825.45 -161.501 -107.879 -161.501 -4885.91 62.3589 -107.879 62.3589 -4503 GPRESSURE: 888 -4718.95 -166.01 -109.851 -161.069 -4783.64 68.0802 -103.937 71.5621 -4407.44 ENERGY: 888 2506.8845 3600.8242 5691.6956 12.9836 -87951.7156 1375.8273 0.0000 0.0000 0.0000 -74763.5004 0.0000 -74763.5004 -74763.5004 0.0000 -4738.1193 -4636.6761 329585.6008 -4738.1193 -4636.6761 LINE MINIMIZER BRACKET: DX 0.000389171 0.000778342 DU -5.80261 9.05475 DUDX -23628 -6008.03 29535.1 PRESSURE: 889 -4766.65 -155.69 -107.483 -155.69 -4836.71 61.3312 -107.483 61.3312 -4430.2 GPRESSURE: 889 -4713.37 -160.441 -110.663 -153.914 -4786.34 66.1314 -103.959 68.9682 -4387.61 ENERGY: 889 2478.0030 3592.6638 5692.6417 12.6852 -87918.5129 1369.5668 0.0000 0.0000 0.0000 -74772.9524 0.0000 -74772.9524 -74772.9524 0.0000 -4677.8527 -4629.1071 329585.6008 -4677.8527 -4629.1071 LINE MINIMIZER BRACKET: DX 0.000132538 0.000645805 DU -0.397337 9.45209 DUDX -6008.03 13.531 29535.1 LINE MINIMIZER REDUCING GRADIENT FROM 32398.2 TO 32.3982 PRESSURE: 890 -4766.77 -153.847 -107.753 -153.847 -4830.52 58.7382 -107.753 58.7382 -4422.41 GPRESSURE: 890 -4714.83 -156.637 -109.727 -150.834 -4780.11 64.2858 -103.807 66.6965 -4381.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2476.7528 3591.7115 5691.9458 12.5854 -87928.7868 1371.3033 0.0000 0.0000 0.0000 -74784.4880 0.0000 -74784.4880 -74784.4880 0.0000 -4673.2327 -4625.5197 329585.6008 -4673.2327 -4625.5197 PRESSURE: 891 -4769.53 -151.909 -108.044 -151.909 -4827.02 56.1306 -108.044 56.1306 -4417.31 GPRESSURE: 891 -4716.56 -152.86 -108.781 -147.776 -4774.07 62.4299 -103.649 64.416 -4375.89 ENERGY: 891 2478.6798 3592.0999 5691.3022 12.5491 -87939.3160 1373.4660 0.0000 0.0000 0.0000 -74791.2190 0.0000 -74791.2190 -74791.2190 0.0000 -4671.2888 -4622.1743 329585.6008 -4671.2888 -4622.1743 PRESSURE: 892 -4782.54 -147.8 -108.57 -147.8 -4827.39 50.8983 -108.57 50.8983 -4414.4 GPRESSURE: 892 -4720.34 -145.429 -106.695 -141.789 -4761.91 58.7274 -103.18 59.8485 -4364.48 ENERGY: 892 2492.0516 3596.9098 5690.1739 12.6675 -87960.6332 1379.1281 0.0000 0.0000 0.0000 -74789.7023 0.0000 -74789.7023 -74789.7023 0.0000 -4674.7765 -4615.5758 329585.6008 -4674.7765 -4615.5758 LINE MINIMIZER BRACKET: DX 0.000431889 0.000863778 DU -6.73105 1.51668 DUDX -21072.3 -9720.88 13094.9 PRESSURE: 893 -4773.72 -150.203 -108.241 -150.203 -4825.74 53.9308 -108.241 53.9308 -4414.72 GPRESSURE: 893 -4718 -149.688 -107.892 -145.216 -4768.69 60.8735 -103.443 62.4951 -4370.88 ENERGY: 893 2482.7941 3593.4796 5690.7984 12.5681 -87948.1488 1375.6417 0.0000 0.0000 0.0000 -74792.8669 0.0000 -74792.8669 -74792.8669 0.0000 -4671.3898 -4619.1908 329585.6008 -4671.3898 -4619.1908 LINE MINIMIZER BRACKET: DX 0.000365813 0.000497965 DU -1.6479 3.16458 DUDX -9720.88 -79.7971 13094.9 PRESSURE: 894 -4774.48 -149.964 -108.303 -149.964 -4825.79 53.6295 -108.303 53.6295 -4414.58 GPRESSURE: 894 -4718.26 -149.256 -107.804 -144.869 -4768.04 60.6618 -103.449 62.232 -4370.28 ENERGY: 894 2483.5302 3593.7420 5690.7327 12.5742 -87949.4185 1375.9628 0.0000 0.0000 0.0000 -74792.8766 0.0000 -74792.8766 -74792.8766 0.0000 -4671.6132 -4618.8587 329585.6008 -4671.6132 -4618.8587 LINE MINIMIZER BRACKET: DX 4.97965e-05 0.000448169 DU -0.00966908 3.17425 DUDX -79.7971 1234.57 13094.9 PRESSURE: 895 -4774.14 -150.071 -108.282 -150.071 -4825.75 53.7626 -108.282 53.7626 -4414.63 GPRESSURE: 895 -4718.14 -149.445 -107.847 -145.024 -4768.32 60.7565 -103.452 62.3488 -4370.53 ENERGY: 895 2483.2070 3593.6264 5690.7610 12.5715 -87948.8648 1375.8233 0.0000 0.0000 0.0000 -74792.8756 0.0000 -74792.8756 -74792.8756 0.0000 -4671.5069 -4618.9958 329585.6008 -4671.5069 -4618.9958 LINE MINIMIZER BRACKET: DX 2.15145e-05 0.000448169 DU -0.000953406 3.17425 DUDX 666.396 1234.57 13094.9 PRESSURE: 896 -4774.48 -149.964 -108.303 -149.964 -4825.79 53.6295 -108.303 53.6295 -4414.58 GPRESSURE: 896 -4718.26 -149.256 -107.804 -144.869 -4768.04 60.6618 -103.449 62.232 -4370.28 ENERGY: 896 2483.5302 3593.7420 5690.7327 12.5742 -87949.4185 1375.9628 0.0000 0.0000 0.0000 -74792.8766 0.0000 -74792.8766 -74792.8766 0.0000 -4671.6132 -4618.8587 329585.6008 -4671.6132 -4618.8587 LINE MINIMIZER REDUCING GRADIENT FROM 35469.7 TO 35.4697 PRESSURE: 897 -4747.41 -155.462 -109.169 -155.462 -4798.84 55.9355 -109.169 55.9355 -4394.35 GPRESSURE: 897 -4715.78 -156.004 -107.313 -152.668 -4765.67 62.0185 -104.698 63.0026 -4369.21 ENERGY: 897 2474.8706 3591.4486 5690.1051 12.4741 -87951.9590 1378.5722 0.0000 0.0000 0.0000 -74804.4884 0.0000 -74804.4884 -74804.4884 0.0000 -4646.8669 -4616.8900 329585.6008 -4646.8669 -4616.8900 PRESSURE: 898 -4722.75 -160.842 -109.998 -160.842 -4774.49 58.2534 -109.998 58.2534 -4376.86 GPRESSURE: 898 -4713.16 -162.72 -106.755 -160.451 -4763.19 63.4259 -105.896 63.8204 -4368.36 ENERGY: 898 2469.4562 3590.3763 5689.5329 12.4523 -87954.5564 1381.6446 0.0000 0.0000 0.0000 -74811.0940 0.0000 -74811.0940 -74811.0940 0.0000 -4624.7017 -4614.9022 329585.6008 -4624.7017 -4614.9022 PRESSURE: 899 -4681.59 -171.365 -111.344 -171.365 -4734.34 62.8121 -111.344 62.8121 -4350.2 GPRESSURE: 899 -4708.39 -176.201 -105.243 -176.076 -4758.61 66.3029 -107.897 65.492 -4367.29 ENERGY: 899 2468.3615 3591.8933 5688.5598 12.6416 -87960.4947 1389.2600 0.0000 0.0000 0.0000 -74809.7785 0.0000 -74809.7785 -74809.7785 0.0000 -4588.7096 -4611.4256 329585.6008 -4588.7096 -4611.4256 LINE MINIMIZER BRACKET: DX 0.000394278 0.000788556 DU -6.60558 1.31552 DUDX -23096.1 -10685 14313.4 PRESSURE: 900 -4703.66 -165.432 -110.638 -165.432 -4755.72 60.2542 -110.638 60.2542 -4363.89 GPRESSURE: 900 -4711.07 -168.549 -106.179 -167.2 -4761.13 64.6747 -106.832 64.5603 -4367.7 TIMING: 900 CPU: 9.71782, 0.0104232/step Wall: 9.71782, 0.0104232/step, 0.00897553 hours remaining, 3658.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 2467.3895 3590.4334 5689.0837 12.4961 -87956.9861 1384.6908 0.0000 0.0000 0.0000 -74812.8926 0.0000 -74812.8926 -74812.8926 0.0000 -4607.7583 -4613.3034 329585.6008 -4607.7583 -4613.3034 LINE MINIMIZER BRACKET: DX 0.000341032 0.000447524 DU -1.79865 3.11418 DUDX -10685 92.6747 14313.4 PRESSURE: 901 -4705.49 -164.976 -110.546 -164.976 -4757.5 60.0556 -110.546 60.0556 -4365.09 GPRESSURE: 901 -4711.28 -167.966 -106.211 -166.525 -4761.33 64.5481 -106.71 64.4878 -4367.75 ENERGY: 901 2467.4869 3590.3866 5689.1267 12.4891 -87956.7346 1384.3695 0.0000 0.0000 0.0000 -74812.8758 0.0000 -74812.8758 -74812.8758 0.0000 -4609.3590 -4613.4573 329585.6008 -4609.3590 -4613.4573 LINE MINIMIZER BRACKET: DX 3.41032e-05 0.000447524 DU -0.0168881 3.11418 DUDX -986.977 92.6747 14313.4 PRESSURE: 902 -4703.84 -165.38 -110.632 -165.38 -4755.9 60.2332 -110.632 60.2332 -4364.01 GPRESSURE: 902 -4711.09 -168.485 -106.185 -167.127 -4761.15 64.661 -106.822 64.5522 -4367.71 ENERGY: 902 2467.3981 3590.4283 5689.0879 12.4954 -87956.9589 1384.6585 0.0000 0.0000 0.0000 -74812.8906 0.0000 -74812.8906 -74812.8906 0.0000 -4607.9152 -4613.3165 329585.6008 -4607.9152 -4613.3165 LINE MINIMIZER BRACKET: DX 3.41032e-06 0.000447524 DU -0.00206888 3.11418 DUDX -15.2437 92.6747 14313.4 LINE MINIMIZER REDUCING GRADIENT FROM 36069.8 TO 36.0698 PRESSURE: 903 -4697.36 -159.444 -107.937 -159.444 -4748.36 61.9827 -107.937 61.9827 -4367.67 GPRESSURE: 903 -4713.79 -164.584 -103.377 -163.134 -4764.22 64.3684 -105.346 64.5936 -4373.82 ENERGY: 903 2462.1869 3589.3336 5688.5290 12.5426 -87964.2247 1387.5967 0.0000 0.0000 0.0000 -74824.0360 0.0000 -74824.0360 -74824.0360 0.0000 -4604.4662 -4617.2762 329585.6008 -4604.4662 -4617.2762 PRESSURE: 904 -4693.55 -153.332 -105.001 -153.332 -4743.45 63.9027 -105.001 63.9027 -4374.34 GPRESSURE: 904 -4716.63 -160.613 -100.329 -159.078 -4767.24 64.2374 -103.648 64.7959 -4380.44 ENERGY: 904 2461.4370 3589.6558 5688.0209 12.6342 -87971.5934 1390.9879 0.0000 0.0000 0.0000 -74828.8577 0.0000 -74828.8577 -74828.8577 0.0000 -4603.7787 -4621.4395 329585.6008 -4603.7787 -4621.4395 PRESSURE: 905 -4694.51 -140.546 -98.4145 -140.546 -4741.61 67.847 -98.4145 67.847 -4396.32 GPRESSURE: 905 -4723.3 -152.436 -93.534 -150.729 -4773.32 64.0634 -99.5464 65.2801 -4394.82 ENERGY: 905 2473.3606 3594.5649 5687.1577 12.9522 -87986.8087 1399.2137 0.0000 0.0000 0.0000 -74819.5597 0.0000 -74819.5597 -74819.5597 0.0000 -4610.8135 -4630.4803 329585.6008 -4610.8135 -4630.4803 LINE MINIMIZER BRACKET: DX 0.000393245 0.000786489 DU -4.8217 9.29805 DUDX -20181 -4215.08 28001.3 PRESSURE: 906 -4693.05 -151.685 -104.249 -151.685 -4742.59 64.3804 -104.249 64.3804 -4376.55 GPRESSURE: 906 -4717.46 -159.549 -99.5538 -157.991 -4768.04 64.1727 -103.222 64.8208 -4382.22 ENERGY: 906 2461.9814 3589.9760 5687.8958 12.6657 -87973.5563 1391.9569 0.0000 0.0000 0.0000 -74829.0805 0.0000 -74829.0805 -74829.0805 0.0000 -4604.0646 -4622.5746 329585.6008 -4604.0646 -4622.5746 LINE MINIMIZER BRACKET: DX 0.000103356 0.000683133 DU -0.222816 9.52087 DUDX -4215.08 -4.41917 28001.3 LINE MINIMIZER REDUCING GRADIENT FROM 29522.7 TO 29.5227 PRESSURE: 907 -4713.49 -152.712 -104.289 -152.712 -4758.75 65.0522 -104.289 65.0522 -4391.39 GPRESSURE: 907 -4725.72 -158.648 -99.4101 -155.773 -4771.59 65.5034 -103.767 65.6996 -4386.67 ENERGY: 907 2465.2643 3590.2891 5687.3818 12.7077 -87989.1374 1393.9973 0.0000 0.0000 0.0000 -74839.4972 0.0000 -74839.4972 -74839.4972 0.0000 -4621.2095 -4627.9930 329585.6008 -4621.2095 -4627.9930 PRESSURE: 908 -4736.29 -153.677 -104.326 -153.677 -4777.18 65.5942 -104.326 65.5942 -4408.4 GPRESSURE: 908 -4734.21 -157.741 -99.2641 -153.549 -4775.22 66.726 -104.331 66.4685 -4391.28 ENERGY: 908 2471.2425 3591.7637 5686.9457 12.8341 -88004.8712 1396.3954 0.0000 0.0000 0.0000 -74845.6898 0.0000 -74845.6898 -74845.6898 0.0000 -4640.6223 -4633.5702 329585.6008 -4640.6223 -4633.5702 PRESSURE: 909 -4788.6 -155.032 -103.998 -155.032 -4820.81 66.5893 -103.998 66.5893 -4448.85 GPRESSURE: 909 -4751.54 -155.489 -98.5855 -148.684 -4782.6 69.1503 -105.126 67.9704 -4400.91 ENERGY: 909 2491.3074 3598.1927 5686.2989 13.3320 -88036.6947 1402.3148 0.0000 0.0000 0.0000 -74845.2489 0.0000 -74845.2489 -74845.2489 0.0000 -4686.0864 -4645.0184 329585.6008 -4686.0864 -4645.0184 LINE MINIMIZER BRACKET: DX 0.000424802 0.000849603 DU -6.19264 0.440965 DUDX -19525.8 -9502.31 10649.7 PRESSURE: 910 -4760.16 -154.422 -104.2 -154.422 -4796.85 66.1173 -104.2 66.1173 -4426.51 GPRESSURE: 910 -4742.56 -156.755 -98.9703 -151.312 -4778.81 67.9123 -104.73 67.2187 -4395.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2479.4053 3594.2337 5686.6024 13.0300 -88019.9834 1399.0107 0.0000 0.0000 0.0000 -74847.7013 0.0000 -74847.7013 -74847.7013 0.0000 -4661.1752 -4639.0524 329585.6008 -4661.1752 -4639.0524 LINE MINIMIZER BRACKET: DX 0.0004028 0.000446803 DU -2.0115 2.45246 DUDX -9502.31 32.0136 10649.7 PRESSURE: 911 -4757.71 -154.362 -104.217 -154.362 -4794.79 66.0799 -104.217 66.0799 -4424.6 GPRESSURE: 911 -4741.74 -156.865 -99.0032 -151.548 -4778.44 67.8095 -104.694 67.1565 -4395.32 ENERGY: 911 2478.4796 3593.9397 5686.6337 13.0071 -88018.4687 1398.7339 0.0000 0.0000 0.0000 -74847.6747 0.0000 -74847.6747 -74847.6747 0.0000 -4659.0321 -4638.5008 329585.6008 -4659.0321 -4638.5008 LINE MINIMIZER BRACKET: DX 4.028e-05 0.000446803 DU -0.0266833 2.45246 DUDX -922.856 32.0136 10649.7 PRESSURE: 912 -4759.92 -154.431 -104.2 -154.431 -4796.65 66.1122 -104.2 66.1122 -4426.32 GPRESSURE: 912 -4742.49 -156.781 -98.9718 -151.351 -4778.78 67.9008 -104.724 67.211 -4395.74 ENERGY: 912 2479.3116 3594.2038 5686.6055 13.0277 -88019.8365 1398.9829 0.0000 0.0000 0.0000 -74847.7050 0.0000 -74847.7050 -74847.7050 0.0000 -4660.9654 -4639.0027 329585.6008 -4660.9654 -4639.0027 LINE MINIMIZER BRACKET: DX 3.6252e-05 4.028e-06 DU -0.0303748 0.00369148 DUDX -922.856 -63.3919 32.0136 PRESSURE: 913 -4759.95 -154.431 -104.2 -154.431 -4796.68 66.1121 -104.2 66.1121 -4426.34 GPRESSURE: 913 -4742.5 -156.779 -98.9712 -151.348 -4778.78 67.9013 -104.724 67.2112 -4395.75 ENERGY: 913 2479.3210 3594.2068 5686.6052 13.0279 -88019.8533 1398.9857 0.0000 0.0000 0.0000 -74847.7068 0.0000 -74847.7068 -74847.7068 0.0000 -4660.9889 -4639.0102 329585.6008 -4660.9889 -4639.0102 LINE MINIMIZER BRACKET: DX 4.028e-07 3.6252e-06 DU -0.00172591 0.00541739 DUDX -63.3919 -53.8529 32.0136 PRESSURE: 914 -4759.97 -154.432 -104.198 -154.432 -4796.69 66.112 -104.198 66.112 -4426.36 GPRESSURE: 914 -4742.5 -156.779 -98.969 -151.347 -4778.78 67.9016 -104.723 67.2113 -4395.75 ENERGY: 914 2479.3294 3594.2095 5686.6049 13.0281 -88019.8654 1398.9882 0.0000 0.0000 0.0000 -74847.7053 0.0000 -74847.7053 -74847.7053 0.0000 -4661.0064 -4639.0133 329585.6008 -4661.0064 -4639.0133 LINE MINIMIZER BRACKET: DX 4.028e-07 3.6252e-07 DU -0.00172591 0.00143091 DUDX -63.3919 -53.8529 -45.2602 PRESSURE: 915 -4759.95 -154.431 -104.2 -154.431 -4796.68 66.1121 -104.2 66.1121 -4426.34 GPRESSURE: 915 -4742.5 -156.779 -98.9712 -151.348 -4778.78 67.9013 -104.724 67.2113 -4395.75 ENERGY: 915 2479.3210 3594.2068 5686.6052 13.0279 -88019.8533 1398.9857 0.0000 0.0000 0.0000 -74847.7068 0.0000 -74847.7068 -74847.7068 0.0000 -4660.9889 -4639.0102 329585.6008 -4660.9889 -4639.0102 LINE MINIMIZER REDUCING GRADIENT FROM 27576.3 TO 27.5763 PRESSURE: 916 -4759.79 -157.157 -102.486 -157.157 -4799.51 66.8968 -102.486 66.8968 -4430.54 GPRESSURE: 916 -4743.86 -157.98 -98.3536 -151.463 -4781.07 69.6501 -102.644 68.2202 -4399.93 ENERGY: 916 2478.0881 3592.8533 5686.1808 13.1147 -88028.5079 1400.5759 0.0000 0.0000 0.0000 -74857.6950 0.0000 -74857.6950 -74857.6950 0.0000 -4663.2810 -4641.6188 329585.6008 -4663.2810 -4641.6188 PRESSURE: 917 -4761.75 -159.978 -100.63 -159.978 -4804.55 67.5023 -100.63 67.5023 -4436.86 GPRESSURE: 917 -4745.42 -159.273 -97.6441 -151.673 -4783.53 71.2606 -100.477 69.0855 -4404.3 ENERGY: 917 2478.9991 3592.5001 5685.8074 13.2510 -88037.3448 1402.4519 0.0000 0.0000 0.0000 -74864.3351 0.0000 -74864.3351 -74864.3351 0.0000 -4667.7184 -4644.4174 329585.6008 -4667.7184 -4644.4174 PRESSURE: 918 -4771.82 -165.519 -96.464 -165.519 -4820.54 68.8502 -96.464 68.8502 -4455.69 GPRESSURE: 918 -4748.97 -161.731 -95.9256 -151.977 -4788.29 74.7316 -95.874 71.071 -4413.48 ENERGY: 918 2487.2566 3594.7913 5685.2163 13.6747 -88055.2935 1407.0933 0.0000 0.0000 0.0000 -74867.2613 0.0000 -74867.2613 -74867.2613 0.0000 -4682.6837 -4650.2469 329585.6008 -4682.6837 -4650.2469 PRESSURE: 919 -4816.09 -176.566 -86.1952 -176.566 -4876.33 70.7743 -86.1952 70.7743 -4518.17 GPRESSURE: 919 -4757.09 -166.491 -91.1333 -152.48 -4797.29 81.3854 -85.3714 74.719 -4433.52 ENERGY: 919 2529.6271 3611.3424 5684.6729 15.1443 -88092.3615 1420.1841 0.0000 0.0000 0.0000 -74831.3908 0.0000 -74831.3908 -74831.3908 0.0000 -4736.8591 -4662.6336 329585.6008 -4736.8591 -4662.6336 LINE MINIMIZER BRACKET: DX 0.000853797 0.00170759 DU -2.9262 35.8706 DUDX -11499.6 4673.17 37466.9 PRESSURE: 920 -4768.12 -163.929 -97.7033 -163.929 -4815.05 68.5002 -97.7033 68.5002 -4449.32 GPRESSURE: 920 -4747.94 -161.034 -96.4384 -151.9 -4786.87 73.7526 -97.219 70.5221 -4410.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2483.9934 3593.7205 5685.3653 13.5316 -88050.0466 1405.6301 0.0000 0.0000 0.0000 -74867.8058 0.0000 -74867.8058 -74867.8058 0.0000 -4677.4986 -4648.4983 329585.6008 -4677.4986 -4648.4983 LINE MINIMIZER BRACKET: DX 0.000607518 0.000246279 DU -3.4707 0.544498 DUDX -11499.6 -3.79123 4673.17 LINE MINIMIZER REDUCING GRADIENT FROM 29555.1 TO 29.5551 PRESSURE: 921 -4750.48 -161.143 -96.8043 -161.143 -4789.27 64.1281 -96.8043 64.1281 -4421.03 GPRESSURE: 921 -4753.45 -160.362 -102.048 -151.301 -4787.41 67.0234 -96.6551 63.5429 -4407.25 ENERGY: 921 2473.3284 3589.8175 5684.7631 13.1054 -88052.2233 1407.4224 0.0000 0.0000 0.0000 -74883.7865 0.0000 -74883.7865 -74883.7865 0.0000 -4653.5939 -4649.3665 329585.6008 -4653.5939 -4649.3665 PRESSURE: 922 -4741.48 -157.748 -95.5174 -157.748 -4772.22 59.7559 -95.5174 59.7559 -4402.14 GPRESSURE: 922 -4759.47 -159.377 -107.391 -150.431 -4788.18 60.3419 -95.8834 56.5417 -4404.84 ENERGY: 922 2473.4304 3589.7603 5684.3171 12.8035 -88054.7621 1410.4154 0.0000 0.0000 0.0000 -74884.0355 0.0000 -74884.0355 -74884.0355 0.0000 -4638.6124 -4650.8318 329585.6008 -4638.6124 -4650.8318 PRESSURE: 923 -4748.83 -149.616 -92.4908 -149.616 -4763.88 50.427 -92.4908 50.427 -4393.24 GPRESSURE: 923 -4772.38 -156.857 -117.937 -148.303 -4790.05 46.5509 -94.4647 41.9511 -4403.81 ENERGY: 923 2506.0284 3601.1780 5683.8934 12.5849 -88061.0142 1420.2549 0.0000 0.0000 0.0000 -74837.0747 0.0000 -74837.0747 -74837.0747 0.0000 -4635.3207 -4655.4127 329585.6008 -4635.3207 -4655.4127 LINE MINIMIZER BRACKET: DX 0.000805563 0.00161113 DU -0.248994 46.9608 DUDX -10071.3 9492.69 49042.8 PRESSURE: 924 -4744.69 -159.458 -96.1871 -159.458 -4779.28 61.9309 -96.1871 61.9309 -4410.11 GPRESSURE: 924 -4756.42 -159.886 -104.836 -150.877 -4787.66 63.6323 -96.278 59.9918 -4405.88 ENERGY: 924 2472.0361 3589.3079 5684.5136 12.9340 -88053.4321 1408.8125 0.0000 0.0000 0.0000 -74885.8281 0.0000 -74885.8281 -74885.8281 0.0000 -4644.6908 -4649.9841 329585.6008 -4644.6908 -4649.9841 LINE MINIMIZER BRACKET: DX 0.000415483 0.00039008 DU -2.04164 1.79265 DUDX -10071.3 6.37063 9492.69 LINE MINIMIZER REDUCING GRADIENT FROM 35003.7 TO 35.0037 PRESSURE: 925 -4747.36 -161.903 -113.108 -161.903 -4767.07 64.2247 -113.108 64.2247 -4401.35 GPRESSURE: 925 -4753.99 -162.227 -120.125 -151.75 -4773.51 63.3824 -107.472 61.2589 -4403.59 ENERGY: 925 2469.3951 3587.6961 5683.9138 12.2927 -88066.0250 1410.2826 0.0000 0.0000 0.0000 -74902.4447 0.0000 -74902.4447 -74902.4447 0.0000 -4638.5930 -4643.6956 329585.6008 -4638.5930 -4643.6956 PRESSURE: 926 -4760.15 -163.987 -130.492 -163.987 -4764.85 66.7482 -130.492 66.7482 -4403.8 GPRESSURE: 926 -4752.14 -164.576 -135.923 -152.626 -4759.33 63.2714 -119.214 62.6181 -4402.75 ENERGY: 926 2479.2481 3590.2043 5683.5157 11.9089 -88079.0559 1413.2919 0.0000 0.0000 0.0000 -74900.8870 0.0000 -74900.8870 -74900.8870 0.0000 -4642.9296 -4638.0745 329585.6008 -4642.9296 -4638.0745 LINE MINIMIZER BRACKET: DX 0.000730314 0.000730314 DU -16.6166 1.55772 DUDX -35003.7 -10190.4 14764.8 PRESSURE: 927 -4751.41 -162.782 -120.194 -162.782 -4764.9 65.265 -120.194 65.265 -4400.98 GPRESSURE: 927 -4753.14 -163.171 -126.544 -152.083 -4767.62 63.3432 -112.213 61.8351 -4403.04 ENERGY: 927 2471.9526 3588.2332 5683.7249 12.1029 -88071.3361 1411.3357 0.0000 0.0000 0.0000 -74903.9868 0.0000 -74903.9868 -74903.9868 0.0000 -4639.0969 -4641.2678 329585.6008 -4639.0969 -4641.2678 LINE MINIMIZER BRACKET: DX 0.000301955 0.000428359 DU -1.54206 3.09977 DUDX -10190.4 107.342 14764.8 PRESSURE: 928 -4750.92 -162.713 -119.487 -162.713 -4765.03 65.1598 -119.487 65.1598 -4400.95 GPRESSURE: 928 -4753.21 -163.094 -125.904 -152.069 -4768.2 63.346 -111.739 61.7769 -4403.11 ENERGY: 928 2471.6007 3588.1478 5683.7423 12.1199 -88070.8033 1411.2184 0.0000 0.0000 0.0000 -74903.9743 0.0000 -74903.9743 -74903.9743 0.0000 -4638.9684 -4641.5063 329585.6008 -4638.9684 -4641.5063 LINE MINIMIZER BRACKET: DX 3.01955e-05 0.000428359 DU -0.0125032 3.09977 DUDX -923.49 107.342 14764.8 PRESSURE: 929 -4751.36 -162.776 -120.125 -162.776 -4764.91 65.2468 -120.125 65.2468 -4400.97 GPRESSURE: 929 -4753.14 -163.164 -126.482 -152.083 -4767.67 63.3364 -112.168 61.8219 -4403.05 ENERGY: 929 2471.9154 3588.2241 5683.7267 12.1046 -88071.2771 1411.3235 0.0000 0.0000 0.0000 -74903.9827 0.0000 -74903.9827 -74903.9827 0.0000 -4639.0780 -4641.2873 329585.6008 -4639.0780 -4641.2873 LINE MINIMIZER BRACKET: DX 3.10811e-06 0.000428359 DU -0.0040137 3.09977 DUDX 1.249 107.342 14764.8 PRESSURE: 930 -4751.41 -162.782 -120.194 -162.782 -4764.9 65.265 -120.194 65.265 -4400.98 GPRESSURE: 930 -4753.14 -163.171 -126.544 -152.083 -4767.62 63.3432 -112.213 61.8351 -4403.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2471.9526 3588.2332 5683.7249 12.1029 -88071.3361 1411.3357 0.0000 0.0000 0.0000 -74903.9868 0.0000 -74903.9868 -74903.9868 0.0000 -4639.0969 -4641.2678 329585.6008 -4639.0969 -4641.2678 LINE MINIMIZER REDUCING GRADIENT FROM 32812.3 TO 32.8123 PRESSURE: 931 -4771.78 -161.761 -117.689 -161.761 -4784.85 61.7322 -117.689 61.7322 -4412.03 GPRESSURE: 931 -4756.54 -161.593 -120.416 -149.698 -4771.74 60.8129 -106.715 60.9634 -4402.64 ENERGY: 931 2473.7598 3588.7587 5683.3956 11.9704 -88083.9138 1412.0555 0.0000 0.0000 0.0000 -74913.9737 0.0000 -74913.9737 -74913.9737 0.0000 -4656.2189 -4643.6413 329585.6008 -4656.2189 -4643.6413 PRESSURE: 932 -4794.56 -160.594 -115.164 -160.594 -4807.17 58.282 -115.164 58.282 -4425.88 GPRESSURE: 932 -4760.11 -159.927 -114.236 -147.222 -4775.87 58.3162 -101.171 60.1451 -4402.65 ENERGY: 932 2478.7658 3590.3190 5683.1052 11.8901 -88096.5977 1413.1315 0.0000 0.0000 0.0000 -74919.3862 0.0000 -74919.3862 -74919.3862 0.0000 -4675.8704 -4646.2080 329585.6008 -4675.8704 -4646.2080 PRESSURE: 933 -4847.28 -158.156 -110.208 -158.156 -4858.99 51.768 -110.208 51.768 -4461.84 GPRESSURE: 933 -4767.61 -156.672 -101.886 -142.306 -4784.21 53.6013 -90.1038 58.7788 -4403.71 ENERGY: 933 2498.4042 3596.5417 5682.6394 11.8849 -88122.2539 1416.3807 0.0000 0.0000 0.0000 -74916.4032 0.0000 -74916.4032 -74916.4032 0.0000 -4722.7045 -4651.8448 329585.6008 -4722.7045 -4651.8448 LINE MINIMIZER BRACKET: DX 0.000372562 0.000745125 DU -5.41253 2.98307 DUDX -20551.3 -8259.11 16453 PRESSURE: 934 -4811.21 -159.77 -113.45 -159.77 -4823.5 56.0026 -113.45 56.0026 -4436.71 GPRESSURE: 934 -4762.54 -158.795 -110.043 -145.543 -4778.62 56.6625 -97.4077 59.6133 -4402.8 ENERGY: 934 2483.9436 3591.9527 5682.9312 11.8652 -88105.1532 1414.0604 0.0000 0.0000 0.0000 -74920.4000 0.0000 -74920.4000 -74920.4000 0.0000 -4690.4734 -4647.9859 329585.6008 -4690.4734 -4647.9859 LINE MINIMIZER BRACKET: DX 0.000250929 0.000494196 DU -1.01376 3.99683 DUDX -8259.11 42.0651 16453 PRESSURE: 935 -4809.5 -159.848 -113.626 -159.848 -4821.85 56.2058 -113.626 56.2058 -4435.57 GPRESSURE: 935 -4762.3 -158.9 -110.467 -145.705 -4778.38 56.8048 -97.7892 59.6406 -4402.77 ENERGY: 935 2483.3603 3591.7682 5682.9478 11.8666 -88104.3058 1413.9601 0.0000 0.0000 0.0000 -74920.4027 0.0000 -74920.4027 -74920.4027 0.0000 -4688.9738 -4647.8165 329585.6008 -4688.9738 -4647.8165 LINE MINIMIZER BRACKET: DX 0.000225836 2.50929e-05 DU -1.01644 0.00268089 DUDX -8259.11 -788.764 42.0651 PRESSURE: 936 -4810.26 -159.812 -113.557 -159.812 -4822.58 56.1171 -113.557 56.1171 -4436.08 GPRESSURE: 936 -4762.41 -158.852 -110.289 -145.633 -4778.49 56.7428 -97.6304 59.6289 -4402.79 ENERGY: 936 2483.6154 3591.8489 5682.9405 11.8660 -88104.6859 1414.0041 0.0000 0.0000 0.0000 -74920.4111 0.0000 -74920.4111 -74920.4111 0.0000 -4689.6410 -4647.8984 329585.6008 -4689.6410 -4647.8984 LINE MINIMIZER BRACKET: DX 1.10498e-05 1.40432e-05 DU -0.00840135 0.0110822 DUDX -788.764 -422.898 42.0651 PRESSURE: 937 -4810.43 -159.804 -113.541 -159.804 -4822.74 56.1032 -113.541 56.1032 -4436.2 GPRESSURE: 937 -4762.44 -158.842 -110.248 -145.617 -4778.51 56.7354 -97.594 59.6325 -4402.8 ENERGY: 937 2483.6723 3591.8669 5682.9389 11.8659 -88104.7702 1414.0139 0.0000 0.0000 0.0000 -74920.4124 0.0000 -74920.4124 -74920.4124 0.0000 -4689.7893 -4647.9170 329585.6008 -4689.7893 -4647.9170 LINE MINIMIZER BRACKET: DX 2.4499e-06 1.15933e-05 DU -0.00135932 0.0124416 DUDX -422.898 -341.806 42.0651 PRESSURE: 938 -4810.53 -159.799 -113.526 -159.799 -4822.83 56.0903 -113.526 56.0903 -4436.25 GPRESSURE: 938 -4762.45 -158.835 -110.219 -145.607 -4778.53 56.7261 -97.5672 59.6292 -4402.79 ENERGY: 938 2483.7049 3591.8772 5682.9379 11.8658 -88104.8155 1414.0195 0.0000 0.0000 0.0000 -74920.4102 0.0000 -74920.4102 -74920.4102 0.0000 -4689.8706 -4647.9245 329585.6008 -4689.8706 -4647.9245 LINE MINIMIZER BRACKET: DX 2.4499e-06 1.40025e-06 DU -0.00135932 0.00225981 DUDX -422.898 -341.806 -295.464 PRESSURE: 939 -4810.43 -159.804 -113.541 -159.804 -4822.74 56.1032 -113.541 56.1032 -4436.2 GPRESSURE: 939 -4762.44 -158.842 -110.248 -145.617 -4778.51 56.7354 -97.594 59.6325 -4402.8 ENERGY: 939 2483.6723 3591.8669 5682.9389 11.8659 -88104.7702 1414.0139 0.0000 0.0000 0.0000 -74920.4124 0.0000 -74920.4124 -74920.4124 0.0000 -4689.7893 -4647.9170 329585.6008 -4689.7893 -4647.9170 LINE MINIMIZER REDUCING GRADIENT FROM 30793.3 TO 30.7933 PRESSURE: 940 -4811.89 -161.523 -115.506 -161.523 -4828.84 54.2821 -115.506 54.2821 -4442.13 GPRESSURE: 940 -4761.54 -161.499 -111.576 -148.657 -4782.15 56.7605 -101.121 59.5793 -4407.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2482.2373 3591.1951 5682.5305 11.9033 -88113.2582 1415.2116 0.0000 0.0000 0.0000 -74930.1803 0.0000 -74930.1803 -74930.1803 0.0000 -4694.2867 -4650.5282 329585.6008 -4694.2867 -4650.5282 PRESSURE: 941 -4815.45 -163.218 -117.494 -163.218 -4837.26 52.403 -117.494 52.403 -4450.6 GPRESSURE: 941 -4760.65 -164.176 -112.934 -151.708 -4785.94 56.743 -104.68 59.4858 -4413.37 ENERGY: 941 2483.4587 3591.4937 5682.1604 11.9842 -88121.8689 1416.7263 0.0000 0.0000 0.0000 -74936.0457 0.0000 -74936.0457 -74936.0457 0.0000 -4701.1029 -4653.3212 329585.6008 -4701.1029 -4653.3212 PRESSURE: 942 -4828.64 -166.295 -121.456 -166.295 -4860.82 48.3974 -121.456 48.3974 -4474.91 GPRESSURE: 942 -4758.71 -169.322 -115.659 -157.624 -4793.72 56.5613 -111.827 59.1179 -4425.21 ENERGY: 942 2493.8781 3595.0062 5681.5353 12.2743 -88139.2726 1420.7288 0.0000 0.0000 0.0000 -74935.8500 0.0000 -74935.8500 -74935.8500 0.0000 -4721.4553 -4659.2158 329585.6008 -4721.4553 -4659.2158 LINE MINIMIZER BRACKET: DX 0.00037958 0.000759161 DU -5.86539 0.195711 DUDX -20466.3 -10122.2 10643.9 PRESSURE: 943 -4820.86 -164.764 -119.4 -164.764 -4847.54 50.4981 -119.4 50.4981 -4461.24 GPRESSURE: 943 -4759.72 -166.713 -114.232 -154.619 -4789.62 56.6899 -108.134 59.3415 -4419 ENERGY: 943 2487.2093 3592.7204 5681.8364 12.1044 -88130.2985 1418.5137 0.0000 0.0000 0.0000 -74937.9143 0.0000 -74937.9143 -74937.9143 0.0000 -4709.8782 -4656.1148 329585.6008 -4709.8782 -4656.1148 LINE MINIMIZER BRACKET: DX 0.000370153 0.000389008 DU -1.8686 2.06431 DUDX -10122.2 -11.6461 10643.9 LINE MINIMIZER REDUCING GRADIENT FROM 28375.1 TO 28.3751 PRESSURE: 944 -4801.08 -161.691 -117.832 -161.691 -4830.96 49.3262 -117.832 49.3262 -4437.07 GPRESSURE: 944 -4760.85 -163.655 -115.064 -151.322 -4791.5 55.6738 -108.91 57.6194 -4412.57 ENERGY: 944 2480.1949 3590.3302 5681.3103 12.2681 -88129.9390 1418.7340 0.0000 0.0000 0.0000 -74947.1016 0.0000 -74947.1016 -74947.1016 0.0000 -4689.7029 -4654.9768 329585.6008 -4689.7029 -4654.9768 PRESSURE: 945 -4783.63 -158.465 -116.309 -158.465 -4816.39 48.0836 -116.309 48.0836 -4415.09 GPRESSURE: 945 -4762.39 -160.477 -115.91 -147.894 -4793.46 54.6294 -109.716 55.8662 -4406.4 ENERGY: 945 2475.4719 3588.8280 5680.8222 12.4705 -88129.7625 1419.2491 0.0000 0.0000 0.0000 -74952.9208 0.0000 -74952.9208 -74952.9208 0.0000 -4671.7032 -4654.0801 329585.6008 -4671.7032 -4654.0801 PRESSURE: 946 -4754.63 -151.82 -113.456 -151.82 -4793.15 45.6433 -113.456 45.6433 -4377.37 GPRESSURE: 946 -4765.57 -154.047 -117.723 -140.933 -4797.37 52.7333 -111.487 52.5434 -4394.52 ENERGY: 946 2472.9052 3588.4886 5679.9609 12.9877 -88129.5394 1421.1838 0.0000 0.0000 0.0000 -74954.0131 0.0000 -74954.0131 -74954.0131 0.0000 -4641.7182 -4652.4849 329585.6008 -4641.7182 -4652.4849 PRESSURE: 947 -4721.07 -137.595 -108.113 -137.595 -4770.25 40.4934 -108.113 40.4934 -4328.09 GPRESSURE: 947 -4773.17 -140.673 -121.448 -126.392 -4805.25 49.3007 -115.265 46.17 -4373.75 ENERGY: 947 2495.3958 3598.4773 5678.7021 14.4477 -88130.2861 1428.8357 0.0000 0.0000 0.0000 -74914.4276 0.0000 -74914.4276 -74914.4276 0.0000 -4606.4671 -4650.7238 329585.6008 -4606.4671 -4650.7238 LINE MINIMIZER BRACKET: DX 0.000770873 0.00154175 DU -1.09228 39.5856 DUDX -10436.4 7567.68 43916.4 PRESSURE: 948 -4765.85 -154.644 -114.637 -154.644 -4801.98 46.7074 -114.637 46.7074 -4392.18 GPRESSURE: 948 -4764.18 -156.759 -116.952 -143.876 -4795.71 53.5434 -110.73 53.9603 -4399.38 ENERGY: 948 2472.8673 3588.1983 5680.3049 12.7520 -88129.5845 1420.2202 0.0000 0.0000 0.0000 -74955.2419 0.0000 -74955.2419 -74955.2419 0.0000 -4653.3377 -4653.0925 329585.6008 -4653.3377 -4653.0925 LINE MINIMIZER BRACKET: DX 0.000446223 0.00032465 DU -2.32102 1.22874 DUDX -10436.4 -25.1142 7567.68 LINE MINIMIZER REDUCING GRADIENT FROM 29466.9 TO 29.4669 PRESSURE: 949 -4749.89 -161.059 -106.789 -161.059 -4776.21 46.2427 -106.789 46.2427 -4393.94 GPRESSURE: 949 -4769.78 -162.956 -111.721 -149.713 -4784.73 50.1091 -103.238 51.4075 -4412.42 ENERGY: 949 2468.6636 3586.5541 5679.1623 13.2009 -88137.5877 1420.0770 0.0000 0.0000 0.0000 -74969.9298 0.0000 -74969.9298 -74969.9298 0.0000 -4640.0158 -4655.6450 329585.6008 -4640.0158 -4655.6450 PRESSURE: 950 -4742.07 -167.349 -98.8061 -167.349 -4758.53 45.6472 -98.8061 45.6472 -4404.97 GPRESSURE: 950 -4775.59 -169.13 -106.211 -155.508 -4773.79 46.7373 -95.5074 48.9522 -4426.88 TIMING: 950 CPU: 10.2174, 0.00999226/step Wall: 10.2174, 0.00999224/step, 0.00846565 hours remaining, 3658.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 2474.0853 3588.4334 5678.2003 13.9074 -88145.9545 1421.1319 0.0000 0.0000 0.0000 -74970.1961 0.0000 -74970.1961 -74970.1961 0.0000 -4635.1882 -4658.7514 329585.6008 -4635.1882 -4658.7514 PRESSURE: 951 -4751.03 -179.917 -82.3007 -179.917 -4748.29 44.0152 -82.3007 44.0152 -4454.12 GPRESSURE: 951 -4787.94 -181.697 -94.2283 -167.283 -4752.95 40.1774 -79.2175 44.3758 -4459.37 ENERGY: 951 2513.9213 3602.7789 5676.8158 16.0747 -88164.0427 1427.0471 0.0000 0.0000 0.0000 -74927.4048 0.0000 -74927.4048 -74927.4048 0.0000 -4651.1441 -4666.7515 329585.6008 -4651.1441 -4666.7515 LINE MINIMIZER BRACKET: DX 0.000742275 0.00148455 DU -0.266337 42.7913 DUDX -10109 9327.5 48601 PRESSURE: 952 -4744.83 -164.309 -102.649 -164.309 -4765.97 45.9446 -102.649 45.9446 -4398.5 GPRESSURE: 952 -4772.78 -166.138 -108.877 -152.699 -4778.99 48.3445 -99.2407 50.1197 -4419.73 ENERGY: 952 2470.2724 3587.0885 5678.6410 13.5354 -88141.8621 1420.4713 0.0000 0.0000 0.0000 -74971.8534 0.0000 -74971.8534 -74971.8534 0.0000 -4636.4334 -4657.1670 329585.6008 -4636.4334 -4657.1670 LINE MINIMIZER BRACKET: DX 0.000384886 0.00035739 DU -1.92368 1.65735 DUDX -10109 -43.1053 9327.5 PRESSURE: 953 -4744.46 -164.629 -102.254 -164.629 -4765.15 45.9174 -102.254 45.9174 -4399.04 GPRESSURE: 953 -4773.04 -166.45 -108.601 -152.993 -4778.47 48.1834 -98.8573 50.0028 -4420.42 ENERGY: 953 2470.5532 3587.1862 5678.5950 13.5699 -88142.2617 1420.5245 0.0000 0.0000 0.0000 -74971.8328 0.0000 -74971.8328 -74971.8328 0.0000 -4636.2137 -4657.3130 329585.6008 -4636.2137 -4657.3130 LINE MINIMIZER BRACKET: DX 0.000384886 3.5739e-05 DU -1.92368 0.0206194 DUDX -10109 -43.1053 892.911 PRESSURE: 954 -4744.8 -164.347 -102.609 -164.347 -4765.89 45.9554 -102.609 45.9554 -4398.55 GPRESSURE: 954 -4772.81 -166.176 -108.849 -152.734 -4778.94 48.3418 -99.2013 50.1216 -4419.8 ENERGY: 954 2470.2995 3587.0979 5678.6363 13.5388 -88141.9019 1420.4765 0.0000 0.0000 0.0000 -74971.8527 0.0000 -74971.8527 -74971.8527 0.0000 -4636.4103 -4657.1815 329585.6008 -4636.4103 -4657.1815 LINE MINIMIZER BRACKET: DX 0.000384886 3.5739e-06 DU -1.92368 0.000706761 DUDX -10109 -43.1053 50.504 PRESSURE: 955 -4744.83 -164.313 -102.645 -164.313 -4765.97 45.9454 -102.645 45.9454 -4398.5 GPRESSURE: 955 -4772.79 -166.142 -108.875 -152.703 -4778.99 48.3442 -99.2369 50.1198 -4419.74 ENERGY: 955 2470.2751 3587.0895 5678.6405 13.5357 -88141.8685 1420.4719 0.0000 0.0000 0.0000 -74971.8558 0.0000 -74971.8558 -74971.8558 0.0000 -4636.4339 -4657.1713 329585.6008 -4636.4339 -4657.1713 LINE MINIMIZER BRACKET: DX 3.5739e-07 3.21651e-06 DU -0.00236244 0.0030692 DUDX -43.1053 -33.7669 50.504 PRESSURE: 956 -4744.83 -164.319 -102.642 -164.319 -4765.96 45.9446 -102.642 45.9446 -4398.51 GPRESSURE: 956 -4772.79 -166.148 -108.873 -152.708 -4778.98 48.3421 -99.2345 50.1182 -4419.75 ENERGY: 956 2470.2775 3587.0903 5678.6401 13.5360 -88141.8727 1420.4723 0.0000 0.0000 0.0000 -74971.8564 0.0000 -74971.8564 -74971.8564 0.0000 -4636.4325 -4657.1735 329585.6008 -4636.4325 -4657.1735 LINE MINIMIZER BRACKET: DX 3.21651e-07 2.89486e-06 DU -0.000572287 0.00364149 DUDX -33.7669 -25.3462 50.504 LINE MINIMIZER REDUCING GRADIENT FROM 29790.9 TO 29.7909 PRESSURE: 957 -4749.37 -159.362 -106.655 -159.362 -4788.25 46.7258 -106.655 46.7258 -4422.14 GPRESSURE: 957 -4758.95 -161.598 -112.492 -150.697 -4777.8 47.655 -102.87 49.129 -4419.86 ENERGY: 957 2478.5701 3588.2501 5677.8952 13.7945 -88165.2315 1420.7823 0.0000 0.0000 0.0000 -74985.9393 0.0000 -74985.9393 -74985.9393 0.0000 -4653.2547 -4652.2036 329585.6008 -4653.2547 -4652.2036 PRESSURE: 958 -4762.3 -154.303 -110.373 -154.303 -4819.13 47.5231 -110.373 47.5231 -4455.29 GPRESSURE: 958 -4745.47 -157.121 -115.849 -148.729 -4777.12 47.1946 -106.285 48.4057 -4421.48 ENERGY: 958 2497.0380 3593.1652 5677.3430 14.3185 -88189.0985 1422.3090 0.0000 0.0000 0.0000 -74984.9248 0.0000 -74984.9248 -74984.9248 0.0000 -4678.9060 -4648.0236 329585.6008 -4678.9060 -4648.0236 LINE MINIMIZER BRACKET: DX 0.000727374 0.000727374 DU -14.0829 1.01455 DUDX -29790.9 -8890.94 12096.1 PRESSURE: 959 -4754.01 -157.218 -108.297 -157.218 -4800.59 47.0346 -108.297 47.0346 -4435.34 GPRESSURE: 959 -4753.15 -159.685 -113.971 -149.875 -4777.49 47.3907 -104.369 48.7504 -4420.42 ENERGY: 959 2485.3014 3589.9143 5677.6330 13.9886 -88175.5288 1421.2899 0.0000 0.0000 0.0000 -74987.4016 0.0000 -74987.4016 -74987.4016 0.0000 -4663.3122 -4650.3559 329585.6008 -4663.3122 -4650.3559 LINE MINIMIZER BRACKET: DX 0.000314369 0.000413005 DU -1.46227 2.47682 DUDX -8890.94 165.704 12096.1 PRESSURE: 960 -4753.52 -157.451 -108.132 -157.451 -4799.29 46.9868 -108.132 46.9868 -4433.95 GPRESSURE: 960 -4753.78 -159.891 -113.821 -149.973 -4777.53 47.3969 -104.218 48.7691 -4420.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2484.5427 3589.7163 5677.6576 13.9670 -88174.5125 1421.2288 0.0000 0.0000 0.0000 -74987.4001 0.0000 -74987.4001 -74987.4001 0.0000 -4662.2532 -4650.5552 329585.6008 -4662.2532 -4650.5552 LINE MINIMIZER BRACKET: DX 3.14369e-05 0.000413005 DU -0.00148475 2.47682 DUDX -740.548 165.704 12096.1 PRESSURE: 961 -4753.82 -157.286 -108.237 -157.286 -4800.07 47.0215 -108.237 47.0215 -4434.82 GPRESSURE: 961 -4753.4 -159.742 -113.917 -149.891 -4777.49 47.3987 -104.314 48.7621 -4420.42 ENERGY: 961 2485.0039 3589.8364 5677.6425 13.9801 -88175.1365 1421.2659 0.0000 0.0000 0.0000 -74987.4076 0.0000 -74987.4076 -74987.4076 0.0000 -4662.9020 -4650.4367 329585.6008 -4662.9020 -4650.4367 LINE MINIMIZER BRACKET: DX 1.92049e-05 1.2232e-05 DU -0.00750323 0.00601849 DUDX -740.548 -186.833 165.704 PRESSURE: 962 -4753.85 -157.276 -108.246 -157.276 -4800.14 47.0252 -108.246 47.0252 -4434.89 GPRESSURE: 962 -4753.37 -159.734 -113.924 -149.889 -4777.49 47.3992 -104.321 48.7623 -4420.42 ENERGY: 962 2485.0447 3589.8471 5677.6412 13.9813 -88175.1913 1421.2692 0.0000 0.0000 0.0000 -74987.4079 0.0000 -74987.4079 -74987.4079 0.0000 -4662.9593 -4650.4265 329585.6008 -4662.9593 -4650.4265 LINE MINIMIZER BRACKET: DX 1.68322e-06 1.05488e-05 DU -0.000268199 0.00628669 DUDX -186.833 -138.268 165.704 PRESSURE: 963 -4753.86 -157.273 -108.248 -157.273 -4800.18 47.0273 -108.248 47.0273 -4434.94 GPRESSURE: 963 -4753.34 -159.731 -113.926 -149.89 -4777.49 47.3996 -104.323 48.7625 -4420.43 ENERGY: 963 2485.0702 3589.8537 5677.6404 13.9820 -88175.2259 1421.2712 0.0000 0.0000 0.0000 -74987.4082 0.0000 -74987.4082 -74987.4082 0.0000 -4662.9954 -4650.4204 329585.6008 -4662.9954 -4650.4204 LINE MINIMIZER BRACKET: DX 1.05488e-06 9.49393e-06 DU -0.000326969 0.00661365 DUDX -138.268 -107.841 165.704 PRESSURE: 964 -4753.89 -157.268 -108.255 -157.268 -4800.23 47.028 -108.255 47.028 -4434.98 GPRESSURE: 964 -4753.33 -159.727 -113.933 -149.89 -4777.5 47.3986 -104.33 48.7615 -4420.43 ENERGY: 964 2485.0933 3589.8598 5677.6396 13.9827 -88175.2615 1421.2731 0.0000 0.0000 0.0000 -74987.4130 0.0000 -74987.4130 -74987.4130 0.0000 -4663.0333 -4650.4201 329585.6008 -4663.0333 -4650.4201 LINE MINIMIZER BRACKET: DX 9.49393e-07 8.54454e-06 DU -0.00478121 0.0113949 DUDX -107.841 -80.4648 165.704 PRESSURE: 965 -4753.9 -157.263 -108.261 -157.263 -4800.27 47.0284 -108.261 47.0284 -4435.02 GPRESSURE: 965 -4753.32 -159.723 -113.939 -149.888 -4777.5 47.3974 -104.336 48.7602 -4420.43 ENERGY: 965 2485.1140 3589.8652 5677.6390 13.9833 -88175.2931 1421.2748 0.0000 0.0000 0.0000 -74987.4169 0.0000 -74987.4169 -74987.4169 0.0000 -4663.0670 -4650.4194 329585.6008 -4663.0670 -4650.4194 LINE MINIMIZER BRACKET: DX 8.54454e-07 7.69008e-06 DU -0.00385933 0.0152542 DUDX -80.4648 -55.8552 165.704 PRESSURE: 966 -4753.91 -157.262 -108.263 -157.262 -4800.3 47.0246 -108.263 47.0246 -4435.06 GPRESSURE: 966 -4753.3 -159.724 -113.94 -149.891 -4777.5 47.392 -104.338 48.7546 -4420.43 ENERGY: 966 2485.1327 3589.8701 5677.6384 13.9838 -88175.3142 1421.2763 0.0000 0.0000 0.0000 -74987.4129 0.0000 -74987.4129 -74987.4129 0.0000 -4663.0885 -4650.4102 329585.6008 -4663.0885 -4650.4102 LINE MINIMIZER BRACKET: DX 8.54454e-07 7.69008e-07 DU -0.00385933 0.00391793 DUDX -80.4648 -55.8552 -33.7543 PRESSURE: 967 -4753.9 -157.263 -108.261 -157.263 -4800.27 47.0284 -108.261 47.0284 -4435.02 GPRESSURE: 967 -4753.32 -159.723 -113.939 -149.888 -4777.5 47.3974 -104.336 48.7602 -4420.43 ENERGY: 967 2485.1140 3589.8652 5677.6390 13.9833 -88175.2931 1421.2748 0.0000 0.0000 0.0000 -74987.4168 0.0000 -74987.4168 -74987.4168 0.0000 -4663.0670 -4650.4194 329585.6008 -4663.0670 -4650.4194 LINE MINIMIZER REDUCING GRADIENT FROM 28888.7 TO 28.8887 PRESSURE: 968 -4762.85 -157.775 -102.989 -157.775 -4806.95 48.1065 -102.989 48.1065 -4440.56 GPRESSURE: 968 -4756.1 -160.053 -109.476 -151.321 -4779.84 48.8296 -101.321 49.8302 -4417.95 ENERGY: 968 2485.0858 3589.8724 5677.5167 13.7854 -88183.9486 1421.3702 0.0000 0.0000 0.0000 -74996.3179 0.0000 -74996.3179 -74996.3179 0.0000 -4670.1183 -4651.2972 329585.6008 -4670.1183 -4651.2972 PRESSURE: 969 -4773.88 -158.28 -97.7696 -158.28 -4815.49 49.2395 -97.7696 49.2395 -4448.21 GPRESSURE: 969 -4759.01 -160.399 -105.072 -152.789 -4782.05 50.3608 -98.3703 51.0099 -4415.67 ENERGY: 969 2487.1676 3590.7387 5677.4388 13.6198 -88192.6489 1421.7450 0.0000 0.0000 0.0000 -75001.9390 0.0000 -75001.9390 -75001.9390 0.0000 -4679.1950 -4652.2417 329585.6008 -4679.1950 -4652.2417 PRESSURE: 970 -4802.28 -159.113 -87.4825 -159.113 -4838.75 51.4625 -87.4825 51.4625 -4469.67 GPRESSURE: 970 -4765.21 -161 -96.4323 -155.642 -4786.69 53.544 -92.6809 53.4962 -4411.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2497.6672 3595.0521 5677.4160 13.3861 -88210.3214 1423.3530 0.0000 0.0000 0.0000 -75003.4471 0.0000 -75003.4471 -75003.4471 0.0000 -4703.5663 -4654.4574 329585.6008 -4703.5663 -4654.4574 PRESSURE: 971 -4883.79 -160.597 -67.2411 -160.597 -4909 56.162 -67.2411 56.162 -4537.3 GPRESSURE: 971 -4778.6 -162.36 -79.5565 -161.557 -4795.86 60.7982 -81.8552 59.4212 -4404.68 ENERGY: 971 2544.1314 3614.0300 5677.9003 13.3173 -88246.4542 1430.1666 0.0000 0.0000 0.0000 -74966.9086 0.0000 -74966.9086 -74966.9086 0.0000 -4776.6947 -4659.7114 329585.6008 -4776.6947 -4659.7114 LINE MINIMIZER BRACKET: DX 0.000727479 0.00145496 DU -1.50808 36.5385 DUDX -11050.5 6877.72 43165.5 PRESSURE: 972 -4790.37 -158.815 -91.4246 -158.815 -4828.92 50.6024 -91.4246 50.6024 -4460.41 GPRESSURE: 972 -4762.76 -160.778 -99.7394 -154.555 -4784.95 52.2935 -94.8449 52.5085 -4412.98 ENERGY: 972 2492.6330 3592.9875 5677.4038 13.4603 -88203.4952 1422.5979 0.0000 0.0000 0.0000 -75004.4127 0.0000 -75004.4127 -75004.4127 0.0000 -4693.2314 -4653.5618 329585.6008 -4693.2314 -4653.5618 LINE MINIMIZER BRACKET: DX 0.000447983 0.000279496 DU -2.4737 0.965622 DUDX -11050.5 -24.2962 6877.72 LINE MINIMIZER REDUCING GRADIENT FROM 28159.4 TO 28.1594 PRESSURE: 973 -4770.4 -158.168 -97.9356 -158.168 -4795.11 52.7114 -97.9356 52.7114 -4458.06 GPRESSURE: 973 -4764.25 -158 -104.663 -153.617 -4776.04 52.7899 -104.48 52.5009 -4434.31 ENERGY: 973 2481.3229 3590.8958 5677.2728 12.7953 -88202.6518 1422.1084 0.0000 0.0000 0.0000 -75018.2566 0.0000 -75018.2566 -75018.2566 0.0000 -4674.5196 -4658.2027 329585.6008 -4674.5196 -4658.2027 PRESSURE: 974 -4758.53 -157.328 -104.62 -157.328 -4769.29 54.6347 -104.62 54.6347 -4463.93 GPRESSURE: 974 -4766.24 -155.219 -109.711 -152.678 -4767.55 53.401 -114.3 52.6413 -4456.55 ENERGY: 974 2478.4494 3592.1298 5677.2957 12.3320 -88202.1318 1422.7255 0.0000 0.0000 0.0000 -75019.1994 0.0000 -75019.1994 -75019.1994 0.0000 -4663.9181 -4663.4452 329585.6008 -4663.9181 -4663.4452 PRESSURE: 975 -4758.92 -155.149 -118.766 -155.149 -4741.26 58.4409 -118.766 58.4409 -4500.23 GPRESSURE: 975 -4771.38 -149.659 -120.477 -150.79 -4751.44 55.4886 -134.792 53.8967 -4503.58 ENERGY: 975 2498.1893 3604.5625 5677.7737 12.0306 -88201.9687 1427.4399 0.0000 0.0000 0.0000 -74981.9726 0.0000 -74981.9726 -74981.9726 0.0000 -4666.8030 -4675.4648 329585.6008 -4666.8030 -4675.4648 LINE MINIMIZER BRACKET: DX 0.000724125 0.00144825 DU -0.94274 37.2268 DUDX -10345.6 7547.48 43736.7 PRESSURE: 976 -4762.61 -157.722 -101.73 -157.722 -4779.37 53.8952 -101.73 53.8952 -4460.41 GPRESSURE: 976 -4765.34 -156.42 -107.52 -153.095 -4771.17 53.1835 -110.072 52.6258 -4446.96 ENERGY: 976 2478.6412 3591.1971 5677.2676 12.5046 -88202.3267 1422.3246 0.0000 0.0000 0.0000 -75020.3916 0.0000 -75020.3916 -75020.3916 0.0000 -4667.4642 -4661.1547 329585.6008 -4667.4642 -4661.1547 LINE MINIMIZER BRACKET: DX 0.000415328 0.000308796 DU -2.13498 1.19224 DUDX -10345.6 -95.2562 7547.48 PRESSURE: 977 -4762.12 -157.673 -102.025 -157.673 -4778.29 53.9508 -102.025 53.9508 -4460.68 GPRESSURE: 977 -4765.41 -156.287 -107.746 -153.042 -4770.8 53.1842 -110.502 52.6039 -4447.89 ENERGY: 977 2478.5528 3591.2632 5677.2692 12.4857 -88202.2959 1422.3554 0.0000 0.0000 0.0000 -75020.3697 0.0000 -75020.3697 -75020.3697 0.0000 -4667.0333 -4661.3680 329585.6008 -4667.0333 -4661.3680 LINE MINIMIZER BRACKET: DX 0.000415328 3.08796e-05 DU -2.13498 0.0218647 DUDX -10345.6 -95.2562 667.915 PRESSURE: 978 -4762.55 -157.722 -101.758 -157.722 -4779.26 53.8902 -101.758 53.8902 -4460.44 GPRESSURE: 978 -4765.34 -156.411 -107.541 -153.094 -4771.13 53.1727 -110.114 52.6131 -4447.05 ENERGY: 978 2478.6316 3591.2034 5677.2678 12.5027 -88202.3216 1422.3276 0.0000 0.0000 0.0000 -75020.3885 0.0000 -75020.3885 -75020.3885 0.0000 -4667.4182 -4661.1736 329585.6008 -4667.4182 -4661.1736 LINE MINIMIZER BRACKET: DX 0.000415328 3.08796e-06 DU -2.13498 0.00307299 DUDX -10345.6 -95.2562 -18.8408 PRESSURE: 979 -4762.61 -157.722 -101.73 -157.722 -4779.37 53.8952 -101.73 53.8952 -4460.41 GPRESSURE: 979 -4765.34 -156.42 -107.52 -153.095 -4771.17 53.1835 -110.072 52.6258 -4446.96 ENERGY: 979 2478.6412 3591.1971 5677.2676 12.5046 -88202.3267 1422.3246 0.0000 0.0000 0.0000 -75020.3916 0.0000 -75020.3916 -75020.3916 0.0000 -4667.4642 -4661.1547 329585.6008 -4667.4642 -4661.1547 LINE MINIMIZER REDUCING GRADIENT FROM 30358 TO 30.358 PRESSURE: 980 -4772.13 -153.533 -98.8972 -153.533 -4788.47 51.7186 -98.8972 51.7186 -4440.63 GPRESSURE: 980 -4781.59 -152.254 -101.36 -149.941 -4789.42 50.6831 -106.241 49.3299 -4444.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2471.3145 3590.5764 5676.9244 12.0496 -88206.2541 1422.0531 0.0000 0.0000 0.0000 -75033.3361 0.0000 -75033.3361 -75033.3361 0.0000 -4667.0744 -4671.7824 329585.6008 -4667.0744 -4671.7824 PRESSURE: 981 -4790.44 -148.783 -96.1651 -148.783 -4806.2 49.7683 -96.1651 49.7683 -4430.43 GPRESSURE: 981 -4798.47 -147.809 -95.2824 -146.523 -4808.11 48.6239 -102.573 46.5446 -4443.31 ENERGY: 981 2474.9568 3593.4418 5676.7073 11.8048 -88210.6085 1422.9292 0.0000 0.0000 0.0000 -75030.7685 0.0000 -75030.7685 -75030.7685 0.0000 -4675.6926 -4683.2975 329585.6008 -4675.6926 -4683.2975 LINE MINIMIZER BRACKET: DX 0.000687787 0.000687787 DU -12.9445 2.56759 DUDX -30358 -7698.88 15067.8 PRESSURE: 982 -4777.27 -151.946 -97.9731 -151.946 -4793.53 51.0441 -97.9731 51.0441 -4436.16 GPRESSURE: 982 -4787.16 -150.74 -99.3059 -148.772 -4795.72 49.9425 -104.997 48.3402 -4443.85 ENERGY: 982 2471.3134 3591.1527 5676.8373 11.9434 -88207.6861 1422.2182 0.0000 0.0000 0.0000 -75034.2211 0.0000 -75034.2211 -75034.2211 0.0000 -4668.9877 -4675.5783 329585.6008 -4668.9877 -4675.5783 LINE MINIMIZER BRACKET: DX 0.000231595 0.000456192 DU -0.885005 3.4526 DUDX -7698.88 -47.9092 15067.8 PRESSURE: 983 -4778.42 -151.647 -97.8113 -151.647 -4794.59 50.9354 -97.8113 50.9354 -4435.36 GPRESSURE: 983 -4788.29 -150.457 -98.9194 -148.56 -4796.92 49.8252 -104.773 48.1741 -4443.73 ENERGY: 983 2471.4599 3591.3127 5676.8219 11.9253 -88207.9519 1422.2661 0.0000 0.0000 0.0000 -75034.1659 0.0000 -75034.1659 -75034.1659 0.0000 -4669.4590 -4676.3121 329585.6008 -4669.4590 -4676.3121 LINE MINIMIZER BRACKET: DX 0.000231595 4.56192e-05 DU -0.885005 0.055196 DUDX -7698.88 -47.9092 1460.94 PRESSURE: 984 -4777.38 -151.904 -97.9583 -151.904 -4793.64 51.0312 -97.9583 51.0312 -4436.09 GPRESSURE: 984 -4787.27 -150.699 -99.2698 -148.739 -4795.85 49.9286 -104.976 48.3214 -4443.85 ENERGY: 984 2471.3259 3591.1680 5676.8358 11.9415 -88207.7163 1422.2227 0.0000 0.0000 0.0000 -75034.2224 0.0000 -75034.2224 -75034.2224 0.0000 -4669.0373 -4675.6558 329585.6008 -4669.0373 -4675.6558 LINE MINIMIZER BRACKET: DX 4.56192e-06 4.10573e-05 DU -0.00123338 0.0564294 DUDX -47.9092 102.891 1460.94 PRESSURE: 985 -4777.36 -151.912 -97.9597 -151.912 -4793.63 51.033 -97.9597 51.033 -4436.1 GPRESSURE: 985 -4787.25 -150.707 -99.2743 -148.746 -4795.83 49.9303 -104.978 48.324 -4443.85 ENERGY: 985 2471.3241 3591.1659 5676.8360 11.9418 -88207.7122 1422.2221 0.0000 0.0000 0.0000 -75034.2223 0.0000 -75034.2223 -75034.2223 0.0000 -4669.0305 -4675.6452 329585.6008 -4669.0305 -4675.6452 LINE MINIMIZER BRACKET: DX 6.28763e-07 4.10573e-05 DU -7.14815e-05 0.0564294 DUDX 82.1217 102.891 1460.94 PRESSURE: 986 -4777.38 -151.904 -97.9583 -151.904 -4793.64 51.0312 -97.9583 51.0312 -4436.09 GPRESSURE: 986 -4787.27 -150.699 -99.2698 -148.739 -4795.85 49.9286 -104.976 48.3214 -4443.85 ENERGY: 986 2471.3259 3591.1680 5676.8358 11.9415 -88207.7163 1422.2227 0.0000 0.0000 0.0000 -75034.2223 0.0000 -75034.2223 -75034.2223 0.0000 -4669.0373 -4675.6558 329585.6008 -4669.0373 -4675.6558 LINE MINIMIZER REDUCING GRADIENT FROM 26707.4 TO 26.7074 PRESSURE: 987 -4792.89 -149.269 -99.0933 -149.269 -4805.71 51.461 -99.0933 51.461 -4449.5 GPRESSURE: 987 -4789.58 -149.57 -100.475 -146.207 -4796.74 51.2987 -105.124 49.7834 -4446.98 ENERGY: 987 2472.5541 3591.2404 5676.4964 11.8876 -88216.6608 1421.9886 0.0000 0.0000 0.0000 -75042.4936 0.0000 -75042.4936 -75042.4936 0.0000 -4682.6992 -4677.7668 329585.6008 -4682.6992 -4677.7668 PRESSURE: 988 -4810.29 -146.646 -100.189 -146.646 -4819.65 51.7887 -100.189 51.7887 -4464.77 GPRESSURE: 988 -4791.96 -148.49 -101.662 -143.739 -4797.72 52.6151 -105.261 51.2007 -4450.26 ENERGY: 988 2475.5048 3592.0191 5676.1912 11.8666 -88225.6999 1422.0013 0.0000 0.0000 0.0000 -75048.1169 0.0000 -75048.1169 -75048.1169 0.0000 -4698.2374 -4679.9805 329585.6008 -4698.2374 -4679.9805 PRESSURE: 989 -4850.77 -141.097 -102.613 -141.097 -4852.86 52.6793 -102.613 52.6793 -4501.07 GPRESSURE: 989 -4796.87 -146.145 -104.357 -138.612 -4799.59 55.6203 -105.86 54.402 -4457.46 ENERGY: 989 2486.5821 3595.6931 5675.6838 11.9267 -88244.0326 1422.7796 0.0000 0.0000 0.0000 -75051.3672 0.0000 -75051.3672 -75051.3672 0.0000 -4734.8972 -4684.6412 329585.6008 -4734.8972 -4684.6412 PRESSURE: 990 -4955.17 -129.601 -107.418 -129.601 -4940.37 54.5412 -107.418 54.5412 -4595.53 GPRESSURE: 990 -4808 -141.421 -110.036 -128.393 -4802.94 62.262 -107.414 61.5148 -4473.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2529.5839 3611.4980 5675.0888 12.4764 -88281.6245 1427.4521 0.0000 0.0000 0.0000 -75025.5252 0.0000 -75025.5252 -75025.5252 0.0000 -4830.3594 -4694.7361 329585.6008 -4830.3594 -4694.7361 LINE MINIMIZER BRACKET: DX 0.000721001 0.001442 DU -3.25027 25.842 DUDX -11921.2 2931.76 33013.2 PRESSURE: 991 -4842.14 -142.216 -102.131 -142.216 -4845.78 52.5555 -102.131 52.5555 -4493.29 GPRESSURE: 991 -4795.83 -146.624 -103.812 -139.634 -4799.26 55.0644 -105.728 53.8053 -4455.96 ENERGY: 991 2483.8526 3594.7461 5675.7728 11.9039 -88240.3792 1422.5459 0.0000 0.0000 0.0000 -75051.5579 0.0000 -75051.5579 -75051.5579 0.0000 -4727.0689 -4683.6820 329585.6008 -4727.0689 -4683.6820 LINE MINIMIZER BRACKET: DX 0.00057894 0.000142061 DU -3.44093 0.190652 DUDX -11921.2 -2.70406 2931.76 LINE MINIMIZER REDUCING GRADIENT FROM 28725.3 TO 28.7253 PRESSURE: 992 -4848.61 -148.535 -102.621 -148.535 -4847.45 48.2421 -102.621 48.2421 -4490.65 GPRESSURE: 992 -4796.23 -153.422 -101.251 -142.637 -4796.98 49.4994 -101.488 49.8065 -4446.93 ENERGY: 992 2485.9305 3594.0671 5675.1303 12.1104 -88252.5115 1420.2934 0.0000 0.0000 0.0000 -75064.9797 0.0000 -75064.9797 -75064.9797 0.0000 -4728.9033 -4680.0464 329585.6008 -4728.9033 -4680.0464 PRESSURE: 993 -4863.41 -154.371 -103.125 -154.371 -4857.08 43.6989 -103.125 43.6989 -4496.16 GPRESSURE: 993 -4797.39 -159.931 -98.7513 -145.393 -4795.1 43.9512 -97.3401 45.7868 -4438.79 ENERGY: 993 2496.6502 3596.1025 5674.6240 12.4491 -88265.1540 1419.1371 0.0000 0.0000 0.0000 -75066.1911 0.0000 -75066.1911 -75066.1911 0.0000 -4738.8847 -4677.0936 329585.6008 -4738.8847 -4677.0936 PRESSURE: 994 -4916.17 -164.849 -104.585 -164.849 -4899.21 33.6352 -104.585 33.6352 -4531.21 GPRESSURE: 994 -4800.11 -172.262 -94.3859 -150.278 -4791.49 32.6045 -89.7069 37.4629 -4424.73 ENERGY: 994 2544.1568 3608.3272 5674.0331 13.5175 -88291.1167 1420.2272 0.0000 0.0000 0.0000 -75030.8549 0.0000 -75030.8549 -75030.8549 0.0000 -4782.1954 -4672.1119 329585.6008 -4782.1954 -4672.1119 LINE MINIMIZER BRACKET: DX 0.000684238 0.00136848 DU -1.21133 35.3362 DUDX -10663.3 7462.03 44095.2 PRESSURE: 995 -4856.5 -152.066 -102.85 -152.066 -4852.27 45.5089 -102.85 45.5089 -4493.01 GPRESSURE: 995 -4796.9 -157.33 -99.6833 -144.304 -4795.85 46.1408 -98.9376 47.3599 -4442.02 ENERGY: 995 2491.2764 3594.9530 5674.8120 12.2964 -88260.0287 1419.4708 0.0000 0.0000 0.0000 -75067.2202 0.0000 -75067.2202 -75067.2202 0.0000 -4733.9245 -4678.2581 329585.6008 -4733.9245 -4678.2581 LINE MINIMIZER BRACKET: DX 0.000407721 0.000276517 DU -2.24046 1.02913 DUDX -10663.3 126.471 7462.03 PRESSURE: 996 -4855.59 -151.706 -102.85 -151.706 -4851.7 45.7938 -102.85 45.7938 -4492.61 GPRESSURE: 996 -4796.84 -156.929 -99.86 -144.128 -4796 46.4851 -99.2137 47.6136 -4442.47 ENERGY: 996 2490.6036 3594.8211 5674.8416 12.2757 -88259.2769 1419.5354 0.0000 0.0000 0.0000 -75067.1995 0.0000 -75067.1995 -75067.1995 0.0000 -4733.3018 -4678.4362 329585.6008 -4733.3018 -4678.4362 LINE MINIMIZER BRACKET: DX 4.07721e-05 0.000276517 DU -0.0206903 1.02913 DUDX -953.814 126.471 7462.03 PRESSURE: 997 -4856.4 -152.034 -102.85 -152.034 -4852.2 45.5449 -102.85 45.5449 -4492.97 GPRESSURE: 997 -4796.89 -157.294 -99.7012 -144.29 -4795.85 46.1825 -98.9648 47.3936 -4442.07 ENERGY: 997 2491.2077 3594.9394 5674.8149 12.2943 -88259.9499 1419.4770 0.0000 0.0000 0.0000 -75067.2165 0.0000 -75067.2165 -75067.2165 0.0000 -4733.8567 -4678.2717 329585.6008 -4733.8567 -4678.2717 LINE MINIMIZER BRACKET: DX 4.07721e-06 0.000276517 DU -0.0037327 1.02913 DUDX 18.4895 126.471 7462.03 PRESSURE: 998 -4856.5 -152.066 -102.85 -152.066 -4852.27 45.5089 -102.85 45.5089 -4493.01 GPRESSURE: 998 -4796.9 -157.33 -99.6833 -144.304 -4795.85 46.1408 -98.9376 47.36 -4442.02 ENERGY: 998 2491.2764 3594.9530 5674.8120 12.2964 -88260.0287 1419.4708 0.0000 0.0000 0.0000 -75067.2202 0.0000 -75067.2202 -75067.2202 0.0000 -4733.9245 -4678.2581 329585.6008 -4733.9245 -4678.2581 LINE MINIMIZER REDUCING GRADIENT FROM 29825.6 TO 29.8256 PRESSURE: 999 -4820.19 -149.809 -98.3994 -149.809 -4817.38 49.097 -98.3994 49.097 -4451.26 GPRESSURE: 999 -4795.25 -153.846 -92.9091 -138.102 -4796.12 46.4144 -93.7042 49.5953 -4431.37 ENERGY: 999 2483.7569 3590.5714 5674.2080 12.7416 -88259.9886 1417.4977 0.0000 0.0000 0.0000 -75081.2130 0.0000 -75081.2130 -75081.2130 0.0000 -4696.2730 -4674.2454 329585.6008 -4696.2730 -4674.2454 PRESSURE: 1000 -4792.28 -147.25 -93.9035 -147.25 -4790.93 52.5829 -93.9035 52.5829 -4417.82 GPRESSURE: 1000 -4794.07 -150.297 -86.1582 -131.845 -4796.84 46.832 -88.4799 51.9796 -4421.49 TIMING: 1000 CPU: 10.734, 0.0103308/step Wall: 10.734, 0.0103308/step, 0.008609 hours remaining, 3676.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 2483.5017 3589.1620 5673.7309 13.4066 -88260.5373 1416.6268 0.0000 0.0000 0.0000 -75084.1093 0.0000 -75084.1093 -75084.1093 0.0000 -4667.0094 -4670.8006 329585.6008 -4667.0094 -4670.8006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.005 seconds, 3676.043 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, 3676.043 MB of memory in use PRESSURE: 1001 -4760.74 -141.425 -84.9625 -141.425 -4762.22 59.738 -84.9625 59.738 -4373.76 GPRESSURE: 1001 -4792.14 -143.061 -72.9896 -119.286 -4798.59 48.6052 -78.3151 57.6857 -4401.91 ENERGY: 1001 2504.7885 3595.2774 5673.1663 15.3807 -88262.3278 1418.3385 0.0000 0.0000 0.0000 -75055.3764 0.0000 -75055.3764 -75055.3764 0.0000 -4632.2374 -4664.2112 329585.6008 -4632.2374 -4664.2112 LINE MINIMIZER BRACKET: DX 0.000662571 0.00132514 DU -2.89624 28.7329 DUDX -12758.7 4329.62 38765.8 PRESSURE: 1002 -4798.39 -147.917 -95.0244 -147.917 -4796.68 51.7178 -95.0244 51.7178 -4425.34 GPRESSURE: 1002 -4794.28 -151.192 -87.8323 -133.409 -4796.57 46.7063 -89.7722 51.366 -4423.86 ENERGY: 1002 2482.8871 3589.2348 5673.8376 13.2208 -88260.3157 1416.7386 0.0000 0.0000 0.0000 -75084.3967 0.0000 -75084.3967 -75084.3967 0.0000 -4673.4730 -4671.5700 329585.6008 -4673.4730 -4671.5700 LINE MINIMIZER BRACKET: DX 0.00049772 0.000164851 DU -3.18373 0.287489 DUDX -12758.7 73.2746 4329.62 PRESSURE: 1003 -4800.35 -148.124 -95.3643 -148.124 -4798.5 51.4446 -95.3643 51.4446 -4427.7 GPRESSURE: 1003 -4794.36 -151.469 -88.3421 -133.889 -4796.48 46.6595 -90.1635 51.1687 -4424.57 ENERGY: 1003 2482.7898 3589.2929 5673.8714 13.1674 -88260.2509 1416.7861 0.0000 0.0000 0.0000 -75084.3432 0.0000 -75084.3432 -75084.3432 0.0000 -4675.5203 -4671.8021 329585.6008 -4675.5203 -4671.8021 LINE MINIMIZER BRACKET: DX 4.9772e-05 0.000164851 DU -0.0534919 0.287489 DUDX -1210.58 73.2746 4329.62 PRESSURE: 1004 -4798.58 -147.935 -95.0619 -147.935 -4796.87 51.6944 -95.0619 51.6944 -4425.59 GPRESSURE: 1004 -4794.28 -151.217 -87.8866 -133.453 -4796.57 46.7049 -89.8146 51.35 -4423.94 ENERGY: 1004 2482.8755 3589.2398 5673.8410 13.2154 -88260.3126 1416.7431 0.0000 0.0000 0.0000 -75084.3977 0.0000 -75084.3977 -75084.3977 0.0000 -4673.6798 -4671.5975 329585.6008 -4673.6798 -4671.5975 LINE MINIMIZER BRACKET: DX 4.47948e-05 4.9772e-06 DU -0.0544961 0.00100418 DUDX -1210.58 -55.0824 73.2746 PRESSURE: 1005 -4798.56 -147.931 -95.0568 -147.931 -4796.85 51.6964 -95.0568 51.6964 -4425.57 GPRESSURE: 1005 -4794.28 -151.212 -87.88 -133.447 -4796.57 46.7046 -89.809 51.3512 -4423.94 ENERGY: 1005 2482.8767 3589.2393 5673.8406 13.2160 -88260.3144 1416.7426 0.0000 0.0000 0.0000 -75084.3992 0.0000 -75084.3992 -75084.3992 0.0000 -4673.6594 -4671.5962 329585.6008 -4673.6594 -4671.5962 LINE MINIMIZER BRACKET: DX 5.33712e-07 4.44349e-06 DU -0.00146926 0.00247344 DUDX -55.0824 -41.3115 73.2746 PRESSURE: 1006 -4798.54 -147.929 -95.0539 -147.929 -4796.83 51.6986 -95.0539 51.6986 -4425.54 GPRESSURE: 1006 -4794.28 -151.21 -87.8756 -133.443 -4796.57 46.7048 -89.8056 51.3527 -4423.93 ENERGY: 1006 2482.8777 3589.2388 5673.8403 13.2165 -88260.3143 1416.7422 0.0000 0.0000 0.0000 -75084.3987 0.0000 -75084.3987 -75084.3987 0.0000 -4673.6404 -4671.5933 329585.6008 -4673.6404 -4671.5933 LINE MINIMIZER BRACKET: DX 5.33712e-07 4.44349e-07 DU -0.00146926 0.000497733 DUDX -55.0824 -41.3115 -29.8368 PRESSURE: 1007 -4798.56 -147.931 -95.0568 -147.931 -4796.85 51.6964 -95.0568 51.6964 -4425.57 GPRESSURE: 1007 -4794.28 -151.212 -87.88 -133.447 -4796.57 46.7046 -89.809 51.3512 -4423.94 ENERGY: 1007 2482.8767 3589.2393 5673.8406 13.2160 -88260.3144 1416.7426 0.0000 0.0000 0.0000 -75084.3992 0.0000 -75084.3992 -75084.3992 0.0000 -4673.6594 -4671.5962 329585.6008 -4673.6594 -4671.5962 LINE MINIMIZER REDUCING GRADIENT FROM 23369.5 TO 23.3695 PRESSURE: 1008 -4774.88 -140.339 -98.9634 -140.339 -4776.42 56.6885 -98.9634 56.6885 -4428.93 GPRESSURE: 1008 -4788.55 -142.56 -95.342 -124.587 -4792.24 50.8695 -99.541 57.099 -4435.97 ENERGY: 1008 2477.2606 3586.4678 5673.3106 13.4804 -88263.4399 1416.6825 0.0000 0.0000 0.0000 -75096.2381 0.0000 -75096.2381 -75096.2381 0.0000 -4660.0777 -4672.2517 329585.6008 -4660.0777 -4672.2517 PRESSURE: 1009 -4757.88 -132.346 -102.806 -132.346 -4762.28 61.4779 -102.806 61.4779 -4438.7 GPRESSURE: 1009 -4783.33 -133.747 -102.866 -115.585 -4788.05 55.0648 -109.331 62.8565 -4448.56 ENERGY: 1009 2479.1710 3586.0681 5672.8819 13.9666 -88266.8340 1417.5153 0.0000 0.0000 0.0000 -75097.2311 0.0000 -75097.2311 -75097.2311 0.0000 -4652.9522 -4673.3110 329585.6008 -4652.9522 -4673.3110 PRESSURE: 1010 -4744.38 -115.216 -110.251 -115.216 -4753.25 70.8859 -110.251 70.8859 -4476.88 GPRESSURE: 1010 -4774.83 -115.657 -118.039 -97.2005 -4780.44 63.9803 -129.098 74.8587 -4474.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2505.6694 3592.3787 5672.3196 15.5924 -88274.6047 1421.9815 0.0000 0.0000 0.0000 -75066.6630 0.0000 -75066.6630 -75066.6630 0.0000 -4658.1681 -4676.7135 329585.6008 -4658.1681 -4676.7135 LINE MINIMIZER BRACKET: DX 0.000739165 0.00147833 DU -0.992956 30.568 DUDX -8757.83 5900.93 35446.6 PRESSURE: 1011 -4763.98 -135.628 -101.242 -135.628 -4767.22 59.5376 -101.242 59.5376 -4433.93 GPRESSURE: 1011 -4785.37 -137.332 -99.7883 -119.246 -4789.68 53.3406 -105.329 60.4966 -4443.35 ENERGY: 1011 2477.4834 3585.9447 5673.0444 13.7420 -88265.3934 1417.0666 0.0000 0.0000 0.0000 -75098.1124 0.0000 -75098.1124 -75098.1124 0.0000 -4655.0464 -4672.8005 329585.6008 -4655.0464 -4672.8005 LINE MINIMIZER BRACKET: DX 0.000438116 0.000301049 DU -1.8743 0.881348 DUDX -8757.83 -76.3627 5900.93 PRESSURE: 1012 -4763.35 -135.307 -101.408 -135.307 -4766.69 59.7372 -101.408 59.7372 -4434.34 GPRESSURE: 1012 -4785.19 -136.979 -100.104 -118.886 -4789.52 53.516 -105.738 60.7373 -4443.84 ENERGY: 1012 2477.5958 3585.9394 5673.0274 13.7628 -88265.5381 1417.1046 0.0000 0.0000 0.0000 -75098.1081 0.0000 -75098.1081 -75098.1081 0.0000 -4654.7920 -4672.8526 329585.6008 -4654.7920 -4672.8526 LINE MINIMIZER BRACKET: DX 0.000438116 3.01049e-05 DU -1.8743 0.00428528 DUDX -8757.83 -76.3627 520.853 PRESSURE: 1013 -4763.87 -135.574 -101.269 -135.574 -4767.12 59.5732 -101.269 59.5732 -4433.99 GPRESSURE: 1013 -4785.34 -137.274 -99.8411 -119.185 -4789.64 53.3723 -105.398 60.5386 -4443.42 ENERGY: 1013 2477.5021 3585.9435 5673.0414 13.7456 -88265.4108 1417.0731 0.0000 0.0000 0.0000 -75098.1051 0.0000 -75098.1051 -75098.1051 0.0000 -4654.9920 -4672.8002 329585.6008 -4654.9920 -4672.8002 LINE MINIMIZER BRACKET: DX 0.000438116 5.25562e-06 DU -1.8743 0.00731976 DUDX -8757.83 -76.3627 27.8697 PRESSURE: 1014 -4763.97 -135.623 -101.244 -135.623 -4767.21 59.541 -101.244 59.541 -4433.94 GPRESSURE: 1014 -4785.37 -137.326 -99.7936 -119.24 -4789.68 53.3436 -105.336 60.5007 -4443.36 ENERGY: 1014 2477.4852 3585.9446 5673.0441 13.7423 -88265.3953 1417.0672 0.0000 0.0000 0.0000 -75098.1119 0.0000 -75098.1119 -75098.1119 0.0000 -4655.0413 -4672.8008 329585.6008 -4655.0413 -4672.8008 LINE MINIMIZER BRACKET: DX 0.000438116 5.25562e-07 DU -1.8743 0.000555751 DUDX -8757.83 -76.3627 -65.9339 PRESSURE: 1015 -4763.98 -135.628 -101.242 -135.628 -4767.22 59.5376 -101.242 59.5376 -4433.93 GPRESSURE: 1015 -4785.37 -137.332 -99.7883 -119.246 -4789.68 53.3406 -105.329 60.4966 -4443.35 ENERGY: 1015 2477.4834 3585.9447 5673.0444 13.7420 -88265.3934 1417.0666 0.0000 0.0000 0.0000 -75098.1124 0.0000 -75098.1124 -75098.1124 0.0000 -4655.0464 -4672.8005 329585.6008 -4655.0464 -4672.8005 LINE MINIMIZER REDUCING GRADIENT FROM 28079.4 TO 28.0794 PRESSURE: 1016 -4794.96 -148.265 -99.2 -148.265 -4791.8 57.6873 -99.2 57.6873 -4441.66 GPRESSURE: 1016 -4800.69 -152.46 -99.971 -135.873 -4799.28 52.492 -106.092 60.2913 -4437.04 ENERGY: 1016 2480.5471 3585.9913 5672.5078 13.4757 -88280.7129 1417.9230 0.0000 0.0000 0.0000 -75110.2679 0.0000 -75110.2679 -75110.2679 0.0000 -4676.1380 -4679.0026 329585.6008 -4676.1380 -4679.0026 PRESSURE: 1017 -4833.39 -160.655 -97.0005 -160.655 -4824.29 55.7916 -97.0005 55.7916 -4457.01 GPRESSURE: 1017 -4816.47 -167.491 -100.115 -152.455 -4809.57 51.8113 -106.833 60.2535 -4431.52 ENERGY: 1017 2492.2342 3589.1716 5672.0924 13.3591 -88296.4508 1419.8660 0.0000 0.0000 0.0000 -75109.7274 0.0000 -75109.7274 -75109.7274 0.0000 -4704.8987 -4685.8530 329585.6008 -4704.8987 -4685.8530 LINE MINIMIZER BRACKET: DX 0.000661294 0.000661294 DU -12.1555 0.540463 DUDX -28079.4 -8846.26 10467 PRESSURE: 1018 -4811.69 -154.023 -98.1823 -154.023 -4805.81 56.8623 -98.1823 56.8623 -4447.77 GPRESSURE: 1018 -4807.92 -159.411 -100.008 -143.525 -4804.03 52.2002 -106.403 60.2951 -4434.44 ENERGY: 1018 2484.8246 3587.0586 5672.3026 13.4039 -88287.9219 1418.6750 0.0000 0.0000 0.0000 -75111.6572 0.0000 -75111.6572 -75111.6572 0.0000 -4688.4200 -4682.1309 329585.6008 -4688.4200 -4682.1309 LINE MINIMIZER BRACKET: DX 0.000302683 0.000358611 DU -1.38933 1.9298 DUDX -8846.26 -18.2517 10467 LINE MINIMIZER REDUCING GRADIENT FROM 27423.8 TO 27.4238 PRESSURE: 1019 -4823.37 -148.592 -100.285 -148.592 -4818.98 57.9244 -100.285 57.9244 -4462.89 GPRESSURE: 1019 -4810.1 -156.031 -102.669 -141.413 -4808.07 53.389 -108.163 61.3484 -4442.76 ENERGY: 1019 2485.2786 3587.2525 5672.0253 13.1180 -88296.3662 1419.3960 0.0000 0.0000 0.0000 -75119.2958 0.0000 -75119.2958 -75119.2958 0.0000 -4701.7475 -4686.9772 329585.6008 -4701.7475 -4686.9772 PRESSURE: 1020 -4837.01 -143.26 -102.414 -143.26 -4834.29 59.0119 -102.414 59.0119 -4480.06 GPRESSURE: 1020 -4812.5 -152.787 -105.369 -139.45 -4812.44 54.6352 -109.965 62.4557 -4451.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2487.4881 3588.1806 5671.7820 12.8660 -88305.0897 1420.3907 0.0000 0.0000 0.0000 -75124.3822 0.0000 -75124.3822 -75124.3822 0.0000 -4717.1221 -4692.1068 329585.6008 -4717.1221 -4692.1068 PRESSURE: 1021 -4869.44 -132.532 -106.45 -132.532 -4870.14 61.1238 -106.45 61.1238 -4519.51 GPRESSURE: 1021 -4817.27 -146.33 -110.619 -135.574 -4820.94 57.1888 -113.414 64.7183 -4468.48 ENERGY: 1021 2497.1915 3592.2402 5671.3968 12.4630 -88322.5558 1423.2228 0.0000 0.0000 0.0000 -75126.0416 0.0000 -75126.0416 -75126.0416 0.0000 -4753.0298 -4702.2308 329585.6008 -4753.0298 -4702.2308 PRESSURE: 1022 -4955.87 -110.689 -114.663 -110.689 -4964.35 64.8708 -114.663 64.8708 -4620.4 GPRESSURE: 1022 -4827.5 -133.428 -121.527 -127.904 -4838.63 62.2581 -120.695 69.2262 -4503.7 ENERGY: 1022 2537.9232 3609.1795 5671.0258 12.0542 -88358.8808 1432.4281 0.0000 0.0000 0.0000 -75096.2699 0.0000 -75096.2699 -75096.2699 0.0000 -4846.8722 -4723.2742 329585.6008 -4846.8722 -4723.2742 LINE MINIMIZER BRACKET: DX 0.000662919 0.00132584 DU -1.65933 29.7717 DUDX -10905.1 5730.63 39494.1 PRESSURE: 1023 -4857.29 -136.228 -105.03 -136.228 -4856.89 60.3961 -105.03 60.3961 -4504.94 GPRESSURE: 1023 -4815.53 -148.527 -108.77 -136.867 -4818.04 56.2901 -112.191 63.9233 -4462.48 ENERGY: 1023 2493.0135 3590.4941 5671.5156 12.5881 -88316.4355 1422.1078 0.0000 0.0000 0.0000 -75126.7164 0.0000 -75126.7164 -75126.7164 0.0000 -4739.7090 -4698.6835 329585.6008 -4739.7090 -4698.6835 LINE MINIMIZER BRACKET: DX 0.000432224 0.000230695 DU -2.33417 0.674842 DUDX -10905.1 -73.9629 5730.63 PRESSURE: 1024 -4858.44 -135.858 -105.163 -135.858 -4858.18 60.4665 -105.163 60.4665 -4506.33 GPRESSURE: 1024 -4815.67 -148.307 -108.946 -136.737 -4818.33 56.3746 -112.304 64.0014 -4463.06 ENERGY: 1024 2493.3928 3590.6527 5671.5030 12.5748 -88317.0297 1422.2130 0.0000 0.0000 0.0000 -75126.6934 0.0000 -75126.6934 -75126.6934 0.0000 -4740.9830 -4699.0188 329585.6008 -4740.9830 -4699.0188 LINE MINIMIZER BRACKET: DX 0.000432224 2.30695e-05 DU -2.33417 0.0230472 DUDX -10905.1 -73.9629 505.75 PRESSURE: 1025 -4857.4 -136.194 -105.045 -136.194 -4857.03 60.4002 -105.045 60.4002 -4505.08 GPRESSURE: 1025 -4815.54 -148.508 -108.789 -136.856 -4818.07 56.2955 -112.204 63.9284 -4462.54 ENERGY: 1025 2493.0510 3590.5098 5671.5143 12.5867 -88316.4933 1422.1183 0.0000 0.0000 0.0000 -75126.7132 0.0000 -75126.7132 -75126.7132 0.0000 -4739.8341 -4698.7152 329585.6008 -4739.8341 -4698.7152 LINE MINIMIZER BRACKET: DX 0.000432224 2.30695e-06 DU -2.33417 0.00324771 DUDX -10905.1 -73.9629 -16.0225 PRESSURE: 1026 -4857.29 -136.228 -105.03 -136.228 -4856.89 60.3961 -105.03 60.3961 -4504.94 GPRESSURE: 1026 -4815.53 -148.527 -108.77 -136.867 -4818.04 56.2901 -112.191 63.9233 -4462.48 ENERGY: 1026 2493.0135 3590.4941 5671.5156 12.5881 -88316.4355 1422.1078 0.0000 0.0000 0.0000 -75126.7164 0.0000 -75126.7164 -75126.7164 0.0000 -4739.7090 -4698.6835 329585.6008 -4739.7090 -4698.6835 LINE MINIMIZER REDUCING GRADIENT FROM 24493.6 TO 24.4936 PRESSURE: 1027 -4848.92 -133.754 -99.4807 -133.754 -4865 64.9062 -99.4807 64.9062 -4511.89 GPRESSURE: 1027 -4818.3 -144.39 -105.034 -137.276 -4832.83 59.6265 -106.568 66.331 -4477.43 ENERGY: 1027 2485.5551 3590.1323 5671.1516 12.2950 -88322.2549 1424.2978 0.0000 0.0000 0.0000 -75138.8231 0.0000 -75138.8231 -75138.8231 0.0000 -4741.9353 -4709.5183 329585.6008 -4741.9353 -4709.5183 PRESSURE: 1028 -4847.01 -131.029 -93.8115 -131.029 -4879.62 69.2336 -93.8115 69.2336 -4525.3 GPRESSURE: 1028 -4821.16 -140.198 -101.241 -137.631 -4847.81 62.9661 -100.875 68.7679 -4492.68 ENERGY: 1028 2484.4394 3592.2287 5670.9043 12.1472 -88328.4262 1427.5027 0.0000 0.0000 0.0000 -75141.2040 0.0000 -75141.2040 -75141.2040 0.0000 -4750.6427 -4720.5477 329585.6008 -4750.6427 -4720.5477 PRESSURE: 1029 -4861.58 -125.063 -82.0616 -125.063 -4928.39 77.1198 -82.0616 77.1198 -4571.65 GPRESSURE: 1029 -4826.03 -131.788 -93.5074 -138.374 -4878.33 69.509 -89.2827 73.5338 -4524.16 ENERGY: 1029 2501.3013 3603.7858 5670.7587 12.2925 -88341.7069 1437.1264 0.0000 0.0000 0.0000 -75116.4422 0.0000 -75116.4422 -75116.4422 0.0000 -4787.2061 -4742.8423 329585.6008 -4787.2061 -4742.8423 LINE MINIMIZER BRACKET: DX 0.000691661 0.00138332 DU -2.3809 24.7618 DUDX -10415.3 3721 32276.1 PRESSURE: 1030 -4846.89 -131.713 -95.2737 -131.713 -4875.13 68.1061 -95.2737 68.1061 -4521.2 GPRESSURE: 1030 -4820.41 -141.249 -102.207 -137.498 -4843.84 62.0733 -102.339 68.1121 -4488.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2484.1190 3591.4480 5670.9573 12.1716 -88326.7702 1426.5705 0.0000 0.0000 0.0000 -75141.5039 0.0000 -75141.5039 -75141.5039 0.0000 -4747.7377 -4717.6443 329585.6008 -4747.7377 -4717.6443 LINE MINIMIZER BRACKET: DX 0.000512018 0.000179643 DU -2.68081 0.299908 DUDX -10415.3 42.263 3721 PRESSURE: 1031 -4846.95 -131.91 -95.6834 -131.91 -4873.88 67.8083 -95.6834 67.8083 -4520.07 GPRESSURE: 1031 -4820.22 -141.55 -102.478 -137.465 -4842.66 61.8481 -102.747 67.9517 -4487.52 ENERGY: 1031 2484.1061 3591.2559 5670.9739 12.1803 -88326.2839 1426.3178 0.0000 0.0000 0.0000 -75141.4500 0.0000 -75141.4500 -75141.4500 0.0000 -4746.9673 -4716.7977 329585.6008 -4746.9673 -4716.7977 LINE MINIMIZER BRACKET: DX 5.12018e-05 0.000179643 DU -0.0538594 0.299908 DUDX -1004.95 42.263 3721 PRESSURE: 1032 -4846.89 -131.731 -95.2993 -131.731 -4875 68.0749 -95.2993 68.0749 -4521.08 GPRESSURE: 1032 -4820.4 -141.278 -102.218 -137.492 -4843.72 62.0487 -102.364 68.0947 -4488.56 ENERGY: 1032 2484.1161 3591.4282 5670.9589 12.1724 -88326.7200 1426.5450 0.0000 0.0000 0.0000 -75141.4994 0.0000 -75141.4994 -75141.4994 0.0000 -4747.6573 -4717.5577 329585.6008 -4747.6573 -4717.5577 LINE MINIMIZER BRACKET: DX 5.12018e-06 0.000179643 DU -0.0044825 0.299908 DUDX -62.5045 42.263 3721 PRESSURE: 1033 -4846.89 -131.714 -95.2778 -131.714 -4875.12 68.1036 -95.2778 68.1036 -4521.18 GPRESSURE: 1033 -4820.41 -141.252 -102.21 -137.497 -4843.83 62.0714 -102.343 68.1107 -4488.67 ENERGY: 1033 2484.1187 3591.4461 5670.9575 12.1716 -88326.7644 1426.5679 0.0000 0.0000 0.0000 -75141.5026 0.0000 -75141.5026 -75141.5026 0.0000 -4747.7286 -4717.6346 329585.6008 -4747.7286 -4717.6346 LINE MINIMIZER BRACKET: DX 5.12018e-07 0.000179643 DU -0.00124082 0.299908 DUDX 31.7762 42.263 3721 PRESSURE: 1034 -4846.89 -131.713 -95.2737 -131.713 -4875.13 68.1061 -95.2737 68.1061 -4521.2 GPRESSURE: 1034 -4820.41 -141.249 -102.207 -137.498 -4843.84 62.0733 -102.339 68.1121 -4488.68 ENERGY: 1034 2484.1190 3591.4480 5670.9573 12.1716 -88326.7702 1426.5705 0.0000 0.0000 0.0000 -75141.5039 0.0000 -75141.5039 -75141.5039 0.0000 -4747.7377 -4717.6443 329585.6008 -4747.7377 -4717.6443 LINE MINIMIZER REDUCING GRADIENT FROM 24392.2 TO 24.3922 PRESSURE: 1035 -4827.86 -134.219 -97.3765 -134.219 -4853.43 64.4384 -97.3765 64.4384 -4479.92 GPRESSURE: 1035 -4815.79 -139.491 -105.35 -140.445 -4836.91 60.1084 -104.102 64.1542 -4467.54 ENERGY: 1035 2478.1986 3590.1115 5670.5721 12.1860 -88331.7820 1427.7829 0.0000 0.0000 0.0000 -75152.9308 0.0000 -75152.9308 -75152.9308 0.0000 -4720.3992 -4706.7464 329585.6008 -4720.3992 -4706.7464 PRESSURE: 1036 -4815.25 -136.232 -99.3483 -136.232 -4838.14 60.4679 -99.3483 60.4679 -4445.45 GPRESSURE: 1036 -4811.37 -137.321 -108.412 -143.037 -4830.16 57.9795 -105.797 60.0585 -4447.2 ENERGY: 1036 2479.4007 3591.1106 5670.2941 12.3187 -88337.1736 1429.9957 0.0000 0.0000 0.0000 -75154.0538 0.0000 -75154.0538 -75154.0538 0.0000 -4699.6145 -4696.2468 329585.6008 -4699.6145 -4696.2468 PRESSURE: 1037 -4808.67 -139.335 -103.254 -139.335 -4826.63 51.8084 -103.254 51.8084 -4396.11 GPRESSURE: 1037 -4802.47 -132.322 -114.689 -147.635 -4817.04 53.4725 -109.344 51.6774 -4408.06 ENERGY: 1037 2503.2086 3600.0993 5670.0584 12.9368 -88348.7490 1437.5933 0.0000 0.0000 0.0000 -75124.8526 0.0000 -75124.8526 -75124.8526 0.0000 -4677.1357 -4675.8568 329585.6008 -4677.1357 -4675.8568 LINE MINIMIZER BRACKET: DX 0.000679895 0.00135979 DU -1.12294 29.2011 DUDX -9147.76 6141.01 36966.4 PRESSURE: 1038 -4819.4 -135.527 -98.5683 -135.527 -4843.43 62.0976 -98.5683 62.0976 -4458.22 GPRESSURE: 1038 -4813.03 -138.249 -107.194 -142.087 -4832.83 58.8669 -105.118 61.7171 -4455.13 ENERGY: 1038 2478.0766 3590.4384 5670.3909 12.2523 -88334.9958 1429.0018 0.0000 0.0000 0.0000 -75154.8358 0.0000 -75154.8358 -75154.8358 0.0000 -4707.0151 -4700.3305 329585.6008 -4707.0151 -4700.3305 LINE MINIMIZER BRACKET: DX 0.000411999 0.000267896 DU -1.90493 0.781981 DUDX -9147.76 109.619 6141.01 PRESSURE: 1039 -4820.13 -135.384 -98.4394 -135.384 -4844.27 62.3266 -98.4394 62.3266 -4460.23 GPRESSURE: 1039 -4813.3 -138.359 -106.998 -141.909 -4833.18 58.9819 -105.006 61.9532 -4456.31 ENERGY: 1039 2477.9711 3590.3672 5670.4072 12.2438 -88334.6393 1428.8631 0.0000 0.0000 0.0000 -75154.7868 0.0000 -75154.7868 -75154.7868 0.0000 -4708.2117 -4700.9318 329585.6008 -4708.2117 -4700.9318 LINE MINIMIZER BRACKET: DX 4.11999e-05 0.000267896 DU -0.0489224 0.781981 DUDX -817.142 109.619 6141.01 PRESSURE: 1040 -4819.47 -135.512 -98.554 -135.512 -4843.51 62.1196 -98.554 62.1196 -4458.43 GPRESSURE: 1040 -4813.06 -138.259 -107.173 -142.069 -4832.86 58.8773 -105.105 61.7397 -4455.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2478.0649 3590.4309 5670.3925 12.2515 -88334.9608 1428.9877 0.0000 0.0000 0.0000 -75154.8333 0.0000 -75154.8333 -75154.8333 0.0000 -4707.1345 -4700.3913 329585.6008 -4707.1345 -4700.3913 LINE MINIMIZER BRACKET: DX 4.11999e-06 0.000267896 DU -0.00248828 0.781981 DUDX 16.961 109.619 6141.01 PRESSURE: 1041 -4819.4 -135.527 -98.5683 -135.527 -4843.43 62.0976 -98.5683 62.0976 -4458.22 GPRESSURE: 1041 -4813.03 -138.249 -107.194 -142.087 -4832.83 58.8669 -105.118 61.7171 -4455.13 ENERGY: 1041 2478.0766 3590.4384 5670.3909 12.2523 -88334.9958 1429.0018 0.0000 0.0000 0.0000 -75154.8358 0.0000 -75154.8358 -75154.8358 0.0000 -4707.0151 -4700.3305 329585.6008 -4707.0151 -4700.3305 LINE MINIMIZER REDUCING GRADIENT FROM 27720.9 TO 27.7209 PRESSURE: 1042 -4812.72 -136.758 -96.1708 -136.758 -4833.64 60.0288 -96.1708 60.0288 -4461.93 GPRESSURE: 1042 -4806.42 -136.598 -104.396 -142.389 -4827.39 58.9387 -100.539 61.0309 -4458.99 ENERGY: 1042 2478.3380 3590.7325 5669.9370 12.4818 -88350.1550 1431.4347 0.0000 0.0000 0.0000 -75167.2311 0.0000 -75167.2311 -75167.2311 0.0000 -4702.7619 -4697.5997 329585.6008 -4702.7619 -4697.5997 PRESSURE: 1043 -4812.76 -137.833 -93.8714 -137.833 -4830.98 57.916 -93.8714 57.916 -4473 GPRESSURE: 1043 -4799.45 -135.019 -101.784 -142.812 -4821.95 59.1449 -96.1382 60.539 -4463.25 ENERGY: 1043 2485.2419 3593.6977 5669.6132 12.8084 -88365.6032 1435.0558 0.0000 0.0000 0.0000 -75169.1862 0.0000 -75169.1862 -75169.1862 0.0000 -4705.5810 -4694.8816 329585.6008 -4705.5810 -4694.8816 PRESSURE: 1044 -4833.56 -138.823 -89.5575 -138.823 -4846.92 53.2558 -89.5575 53.2558 -4516.51 GPRESSURE: 1044 -4784.92 -131.353 -97.1235 -143.328 -4810.89 59.6824 -87.8766 59.8142 -4472.13 ENERGY: 1044 2519.0357 3607.6658 5669.3545 13.7615 -88397.4600 1446.0873 0.0000 0.0000 0.0000 -75141.5552 0.0000 -75141.5552 -75141.5552 0.0000 -4732.3273 -4689.3122 329585.6008 -4732.3273 -4689.3122 LINE MINIMIZER BRACKET: DX 0.000629406 0.00125881 DU -1.95508 27.6309 DUDX -11282.7 5245.44 38723.5 PRESSURE: 1045 -4812 -137.526 -94.6047 -137.526 -4831 58.5983 -94.6047 58.5983 -4468.78 GPRESSURE: 1045 -4801.66 -135.522 -102.606 -142.684 -4823.6 59.0747 -97.5214 60.6927 -4461.92 ENERGY: 1045 2482.3581 3592.4785 5669.7009 12.6953 -88360.7106 1433.7875 0.0000 0.0000 0.0000 -75169.6904 0.0000 -75169.6904 -75169.6904 0.0000 -4703.9250 -4695.7268 329585.6008 -4703.9250 -4695.7268 LINE MINIMIZER BRACKET: DX 0.00043175 0.000197656 DU -2.45933 0.504251 DUDX -11282.7 43.296 5245.44 PRESSURE: 1046 -4811.92 -137.473 -94.7458 -137.473 -4831.11 58.734 -94.7458 58.734 -4467.96 GPRESSURE: 1046 -4802.13 -135.649 -102.768 -142.676 -4823.98 59.0508 -97.8045 60.7156 -4461.64 ENERGY: 1046 2481.8154 3592.2473 5669.7217 12.6718 -88359.6527 1433.5266 0.0000 0.0000 0.0000 -75169.6699 0.0000 -75169.6699 -75169.6699 0.0000 -4703.6637 -4695.9195 329585.6008 -4703.6637 -4695.9195 LINE MINIMIZER BRACKET: DX 4.3175e-05 0.000197656 DU -0.0205635 0.504251 DUDX -1091.77 43.296 5245.44 PRESSURE: 1047 -4811.98 -137.518 -94.6159 -137.518 -4830.99 58.6057 -94.6159 58.6057 -4468.7 GPRESSURE: 1047 -4801.7 -135.533 -102.619 -142.681 -4823.63 59.0667 -97.5464 60.6889 -4461.89 ENERGY: 1047 2482.3024 3592.4548 5669.7029 12.6929 -88360.6001 1433.7612 0.0000 0.0000 0.0000 -75169.6859 0.0000 -75169.6859 -75169.6859 0.0000 -4703.8918 -4695.7404 329585.6008 -4703.8918 -4695.7404 LINE MINIMIZER BRACKET: DX 4.3175e-06 0.000197656 DU -0.00452749 0.504251 DUDX -70.2418 43.296 5245.44 PRESSURE: 1048 -4812 -137.525 -94.6055 -137.525 -4831 58.6003 -94.6055 58.6003 -4468.77 GPRESSURE: 1048 -4801.66 -135.523 -102.607 -142.683 -4823.61 59.0754 -97.5237 60.6935 -4461.92 ENERGY: 1048 2482.3525 3592.4761 5669.7011 12.6950 -88360.6999 1433.7849 0.0000 0.0000 0.0000 -75169.6904 0.0000 -75169.6904 -75169.6904 0.0000 -4703.9221 -4695.7286 329585.6008 -4703.9221 -4695.7286 LINE MINIMIZER BRACKET: DX 4.3175e-07 0.000197656 DU -6.23849e-05 0.504251 DUDX 31.9345 43.296 5245.44 PRESSURE: 1049 -4812 -137.526 -94.6047 -137.526 -4831 58.5983 -94.6047 58.5983 -4468.78 GPRESSURE: 1049 -4801.66 -135.522 -102.606 -142.684 -4823.6 59.0747 -97.5214 60.6927 -4461.92 ENERGY: 1049 2482.3581 3592.4785 5669.7009 12.6953 -88360.7106 1433.7875 0.0000 0.0000 0.0000 -75169.6904 0.0000 -75169.6904 -75169.6904 0.0000 -4703.9250 -4695.7268 329585.6008 -4703.9250 -4695.7268 LINE MINIMIZER REDUCING GRADIENT FROM 22724.4 TO 22.7244 PRESSURE: 1050 -4810.97 -150.605 -87.641 -150.605 -4840.18 58.1132 -87.641 58.1132 -4473.32 GPRESSURE: 1050 -4799.08 -148.211 -92.1437 -155.536 -4830.84 58.6062 -87.3187 60.8916 -4458.38 TIMING: 1050 CPU: 11.2465, 0.0102514/step Wall: 11.2465, 0.0102514/step, 0.00840042 hours remaining, 3676.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 2485.9507 3592.6829 5669.2740 12.7430 -88378.7566 1437.1348 0.0000 0.0000 0.0000 -75180.9711 0.0000 -75180.9711 -75180.9711 0.0000 -4708.1592 -4696.0976 329585.6008 -4708.1592 -4696.0976 PRESSURE: 1051 -4815.89 -163.538 -80.6989 -163.538 -4855.42 57.572 -80.6989 57.572 -4483.82 GPRESSURE: 1051 -4796.58 -160.742 -81.6965 -168.265 -4838.19 58.2517 -77.1233 61.2702 -4454.99 ENERGY: 1051 2495.1644 3595.0394 5668.9574 12.9231 -88397.1154 1441.4460 0.0000 0.0000 0.0000 -75183.5850 0.0000 -75183.5850 -75183.5850 0.0000 -4718.3764 -4696.5845 329585.6008 -4718.3764 -4696.5845 PRESSURE: 1052 -4843.26 -188.96 -66.6563 -188.96 -4903.86 55.7906 -66.6563 55.7906 -4521.92 GPRESSURE: 1052 -4791.52 -185.301 -60.6477 -193.288 -4853.04 57.4481 -56.5707 62.0062 -4447.87 ENERGY: 1052 2530.5276 3606.1925 5668.6598 13.6925 -88434.5515 1453.1222 0.0000 0.0000 0.0000 -75162.3569 0.0000 -75162.3569 -75162.3569 0.0000 -4756.3461 -4697.4747 329585.6008 -4756.3461 -4697.4747 LINE MINIMIZER BRACKET: DX 0.00068857 0.00137714 DU -2.61388 21.2281 DUDX -10116.4 2553.59 28175.8 PRESSURE: 1053 -4814.48 -160.913 -82.0431 -160.913 -4851.9 57.6649 -82.0431 57.6649 -4481.26 GPRESSURE: 1053 -4797.14 -158.202 -83.7491 -165.681 -4836.73 58.2926 -79.1223 61.1557 -4455.68 ENERGY: 1053 2492.8596 3594.3929 5669.0122 12.8761 -88393.4297 1440.4999 0.0000 0.0000 0.0000 -75183.7890 0.0000 -75183.7890 -75183.7890 0.0000 -4715.8796 -4696.5164 329585.6008 -4715.8796 -4696.5164 LINE MINIMIZER BRACKET: DX 0.000550113 0.000138458 DU -2.81787 0.203994 DUDX -10116.4 -0.129582 2553.59 LINE MINIMIZER REDUCING GRADIENT FROM 24103.1 TO 24.1031 PRESSURE: 1054 -4795.37 -157.056 -89.3631 -157.056 -4829.17 53.5021 -89.3631 53.5021 -4464.44 GPRESSURE: 1054 -4785.96 -151.221 -91.6252 -159.226 -4819.41 55.5672 -88.4655 58.0007 -4441.9 ENERGY: 1054 2489.4982 3592.1605 5668.6536 12.8738 -88401.3531 1443.9026 0.0000 0.0000 0.0000 -75194.2644 0.0000 -75194.2644 -75194.2644 0.0000 -4696.3261 -4682.4212 329585.6008 -4696.3261 -4682.4212 PRESSURE: 1055 -4782.61 -152.965 -96.7545 -152.965 -4813.01 49.5763 -96.7545 49.5763 -4454.06 GPRESSURE: 1055 -4775.04 -144.058 -99.5693 -152.614 -4802.55 53.2117 -97.8807 55.2526 -4428.45 ENERGY: 1055 2493.2982 3592.3451 5668.4117 12.9929 -88409.5841 1448.3033 0.0000 0.0000 0.0000 -75194.2328 0.0000 -75194.2328 -75194.2328 0.0000 -4683.2296 -4668.6766 329585.6008 -4683.2296 -4668.6766 LINE MINIMIZER BRACKET: DX 0.000657066 0.000657066 DU -10.4754 0.0315502 DUDX -24103.1 -8092.74 7981.39 PRESSURE: 1056 -4788.25 -155.072 -92.9867 -155.072 -4820.33 51.5248 -92.9867 51.5248 -4458.48 GPRESSURE: 1056 -4780.51 -147.709 -95.5213 -155.979 -4810.98 54.3552 -93.095 56.5924 -4435.17 ENERGY: 1056 2490.4915 3591.9500 5668.5188 12.9179 -88405.4118 1445.9626 0.0000 0.0000 0.0000 -75195.5709 0.0000 -75195.5709 -75195.5709 0.0000 -4689.0192 -4675.5551 329585.6008 -4689.0192 -4675.5551 LINE MINIMIZER BRACKET: DX 0.000326595 0.000330471 DU -1.30651 1.33806 DUDX -8092.74 -112.24 7981.39 PRESSURE: 1057 -4787.62 -154.858 -93.3548 -154.858 -4819.51 51.3314 -93.3548 51.3314 -4457.96 GPRESSURE: 1057 -4779.96 -147.34 -95.9187 -155.637 -4810.12 54.2422 -93.5633 56.4572 -4434.49 ENERGY: 1057 2490.6906 3591.9620 5668.5068 12.9240 -88405.8219 1446.1850 0.0000 0.0000 0.0000 -75195.5535 0.0000 -75195.5535 -75195.5535 0.0000 -4688.3629 -4674.8593 329585.6008 -4688.3629 -4674.8593 LINE MINIMIZER BRACKET: DX 0.000326595 3.30471e-05 DU -1.30651 0.0174295 DUDX -8092.74 -112.24 696.175 PRESSURE: 1058 -4788.18 -155.053 -93.0206 -155.053 -4820.25 51.5027 -93.0206 51.5027 -4458.42 GPRESSURE: 1058 -4780.45 -147.674 -95.5583 -155.948 -4810.9 54.342 -93.1398 56.5759 -4435.09 ENERGY: 1058 2490.5106 3591.9510 5668.5176 12.9185 -88405.4500 1445.9847 0.0000 0.0000 0.0000 -75195.5676 0.0000 -75195.5676 -75195.5676 0.0000 -4688.9497 -4675.4821 329585.6008 -4688.9497 -4675.4821 LINE MINIMIZER BRACKET: DX 0.000326595 3.30471e-06 DU -1.30651 0.00329032 DUDX -8092.74 -112.24 -31.4206 PRESSURE: 1059 -4788.25 -155.072 -92.9867 -155.072 -4820.33 51.5248 -92.9867 51.5248 -4458.48 GPRESSURE: 1059 -4780.51 -147.709 -95.5213 -155.979 -4810.98 54.3552 -93.095 56.5924 -4435.17 ENERGY: 1059 2490.4915 3591.9500 5668.5188 12.9179 -88405.4118 1445.9626 0.0000 0.0000 0.0000 -75195.5709 0.0000 -75195.5709 -75195.5709 0.0000 -4689.0192 -4675.5551 329585.6008 -4689.0192 -4675.5551 LINE MINIMIZER REDUCING GRADIENT FROM 26016.8 TO 26.0168 PRESSURE: 1060 -4778.61 -159.312 -91.2688 -159.312 -4811.94 50.0877 -91.2688 50.0877 -4455.09 GPRESSURE: 1060 -4776.94 -149.419 -94.8489 -157.901 -4808.02 53.3253 -92.1565 55.0773 -4435.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2485.9617 3590.3554 5668.2901 12.7844 -88408.1794 1448.3585 0.0000 0.0000 0.0000 -75202.4294 0.0000 -75202.4294 -75202.4294 0.0000 -4681.8802 -4673.6035 329585.6008 -4681.8802 -4673.6035 PRESSURE: 1061 -4770.85 -163.603 -89.4561 -163.603 -4805.27 48.6116 -89.4561 48.6116 -4453.41 GPRESSURE: 1061 -4773.58 -151.187 -94.0672 -159.884 -4805.1 52.3164 -91.1193 53.5793 -4436.62 ENERGY: 1061 2483.0941 3589.4203 5668.0899 12.6716 -88411.0747 1451.0246 0.0000 0.0000 0.0000 -75206.7742 0.0000 -75206.7742 -75206.7742 0.0000 -4676.5088 -4671.7668 329585.6008 -4676.5088 -4671.7668 PRESSURE: 1062 -4760.32 -172.152 -85.8331 -172.152 -4797.16 45.6092 -85.8331 45.6092 -4455.01 GPRESSURE: 1062 -4766.82 -154.703 -92.4636 -163.879 -4799.52 50.4129 -88.9986 50.6774 -4438.27 ENERGY: 1062 2482.3478 3589.5304 5667.7748 12.5092 -88417.0713 1457.1973 0.0000 0.0000 0.0000 -75207.7119 0.0000 -75207.7119 -75207.7119 0.0000 -4670.8302 -4668.2036 329585.6008 -4670.8302 -4668.2036 PRESSURE: 1063 -4759.27 -189.531 -78.5994 -189.531 -4801.42 39.5052 -78.5994 39.5052 -4477.79 GPRESSURE: 1063 -4753.18 -162.071 -89.095 -172.3 -4788.8 47.185 -84.5919 45.4219 -4441.68 ENERGY: 1063 2500.8729 3597.6825 5667.4850 12.4433 -88429.8999 1473.1469 0.0000 0.0000 0.0000 -75178.2693 0.0000 -75178.2693 -75178.2693 0.0000 -4679.4924 -4661.2219 329585.6008 -4679.4924 -4661.2219 LINE MINIMIZER BRACKET: DX 0.000627308 0.00125462 DU -0.937728 29.4426 DUDX -9671.29 6772.13 40115.2 PRESSURE: 1064 -4763.93 -168.644 -87.3086 -168.644 -4799.69 46.796 -87.3086 46.796 -4453.57 GPRESSURE: 1064 -4769.69 -153.255 -93.1173 -162.23 -4801.82 51.1222 -89.8625 51.797 -4437.6 ENERGY: 1064 2481.8488 3589.1659 5667.8901 12.5654 -88414.6278 1454.5308 0.0000 0.0000 0.0000 -75208.6268 0.0000 -75208.6268 -75208.6268 0.0000 -4672.3962 -4669.7029 329585.6008 -4672.3962 -4669.7029 LINE MINIMIZER BRACKET: DX 0.000370369 0.000256938 DU -1.85265 0.914922 DUDX -9671.29 22.7779 6772.13 LINE MINIMIZER REDUCING GRADIENT FROM 22070.7 TO 22.0707 PRESSURE: 1065 -4770.45 -165.6 -85.6851 -165.6 -4814.95 44.863 -85.6851 44.863 -4465.53 GPRESSURE: 1065 -4774.16 -149.162 -89.1281 -159.162 -4815.94 47.6739 -83.4142 47.5372 -4450.47 ENERGY: 1065 2482.6039 3587.4176 5667.2268 12.3719 -88429.0142 1460.1110 0.0000 0.0000 0.0000 -75219.2829 0.0000 -75219.2829 -75219.2829 0.0000 -4683.6423 -4680.1905 329585.6008 -4683.6423 -4680.1905 PRESSURE: 1066 -4782.75 -162.746 -83.9393 -162.746 -4836.18 42.8043 -83.9393 42.8043 -4483.18 GPRESSURE: 1066 -4778.63 -145.234 -85.0578 -156.272 -4830.26 44.2812 -76.8273 43.2886 -4463.38 ENERGY: 1066 2488.6215 3587.6977 5666.6589 12.2825 -88443.7158 1466.6596 0.0000 0.0000 0.0000 -75221.7956 0.0000 -75221.7956 -75221.7956 0.0000 -4700.7030 -4690.7553 329585.6008 -4700.7030 -4690.7553 PRESSURE: 1067 -4824.32 -157.176 -80.1269 -157.176 -4896.39 38.2824 -80.1269 38.2824 -4535.83 GPRESSURE: 1067 -4787.18 -137.456 -76.6217 -150.585 -4859.36 37.6371 -63.2449 34.7939 -4489.41 ENERGY: 1067 2516.5519 3594.3406 5665.8039 12.4076 -88474.2075 1482.9182 0.0000 0.0000 0.0000 -75202.1852 0.0000 -75202.1852 -75202.1852 0.0000 -4752.1819 -4711.9831 329585.6008 -4752.1819 -4711.9831 LINE MINIMIZER BRACKET: DX 0.000671213 0.00134243 DU -2.51268 19.6104 DUDX -9935.27 2293.45 27167.9 PRESSURE: 1068 -4780.01 -163.275 -84.2782 -163.275 -4831.69 43.1757 -84.2782 43.1757 -4479.36 GPRESSURE: 1068 -4777.83 -145.972 -85.8357 -156.809 -4827.53 44.892 -78.0842 44.0624 -4460.9 ENERGY: 1068 2487.0726 3587.4885 5666.7595 12.2916 -88440.9042 1465.3385 0.0000 0.0000 0.0000 -75221.9536 0.0000 -75221.9536 -75221.9536 0.0000 -4697.0237 -4688.7517 329585.6008 -4697.0237 -4688.7517 LINE MINIMIZER BRACKET: DX 0.000543715 0.000127498 DU -2.67064 0.157958 DUDX -9935.27 -38.5388 2293.45 PRESSURE: 1069 -4780.28 -163.208 -84.2485 -163.208 -4832.12 43.1461 -84.2485 43.1461 -4479.74 GPRESSURE: 1069 -4777.91 -145.884 -85.7624 -156.742 -4827.79 44.8378 -77.9629 43.9923 -4461.15 ENERGY: 1069 2487.2189 3587.5061 5666.7493 12.2905 -88441.1833 1465.4690 0.0000 0.0000 0.0000 -75221.9495 0.0000 -75221.9495 -75221.9495 0.0000 -4697.3806 -4688.9507 329585.6008 -4697.3806 -4688.9507 LINE MINIMIZER BRACKET: DX 0.000543715 1.27498e-05 DU -2.67064 0.00403728 DUDX -9935.27 -38.5388 194.584 PRESSURE: 1070 -4780.03 -163.267 -84.273 -163.267 -4831.74 43.1775 -84.273 43.1775 -4479.4 GPRESSURE: 1070 -4777.83 -145.961 -85.826 -156.801 -4827.56 44.8909 -78.0697 44.06 -4460.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2487.0871 3587.4902 5666.7585 12.2915 -88440.9300 1465.3516 0.0000 0.0000 0.0000 -75221.9512 0.0000 -75221.9512 -75221.9512 0.0000 -4697.0569 -4688.7691 329585.6008 -4697.0569 -4688.7691 LINE MINIMIZER BRACKET: DX 0.000543715 1.27498e-06 DU -2.67064 0.00240933 DUDX -9935.27 -38.5388 -15.1611 PRESSURE: 1071 -4780.01 -163.275 -84.2782 -163.275 -4831.69 43.1757 -84.2782 43.1757 -4479.36 GPRESSURE: 1071 -4777.83 -145.972 -85.8357 -156.809 -4827.53 44.892 -78.0843 44.0624 -4460.9 ENERGY: 1071 2487.0726 3587.4885 5666.7595 12.2916 -88440.9042 1465.3385 0.0000 0.0000 0.0000 -75221.9536 0.0000 -75221.9536 -75221.9536 0.0000 -4697.0237 -4688.7517 329585.6008 -4697.0237 -4688.7517 LINE MINIMIZER REDUCING GRADIENT FROM 20852.7 TO 20.8527 PRESSURE: 1072 -4795.3 -161.844 -86.6478 -161.844 -4842.7 41.6693 -86.6478 41.6693 -4492.83 GPRESSURE: 1072 -4781.37 -148.258 -86.002 -157.67 -4828.73 42.4992 -79.4924 41.025 -4463.38 ENERGY: 1072 2490.5225 3587.2748 5666.1981 12.4516 -88458.0659 1469.2155 0.0000 0.0000 0.0000 -75232.4033 0.0000 -75232.4033 -75232.4033 0.0000 -4710.2755 -4691.1593 329585.6008 -4710.2755 -4691.1593 PRESSURE: 1073 -4816 -160.568 -89.0344 -160.568 -4859.28 40.1136 -89.0344 40.1136 -4511.66 GPRESSURE: 1073 -4784.94 -150.661 -86.1376 -158.661 -4830.11 40.1597 -80.8337 38.0112 -4465.95 ENERGY: 1073 2498.9440 3588.7544 5665.7202 12.7147 -88475.5271 1474.0050 0.0000 0.0000 0.0000 -75235.3887 0.0000 -75235.3887 -75235.3887 0.0000 -4728.9785 -4693.6696 329585.6008 -4728.9785 -4693.6696 PRESSURE: 1074 -4873.29 -158.226 -93.4511 -158.226 -4908.45 37.0255 -93.4511 37.0255 -4564.89 GPRESSURE: 1074 -4791.81 -155.521 -85.874 -160.715 -4832.66 35.8357 -82.9028 32.2853 -4470.82 ENERGY: 1074 2530.7774 3596.7961 5665.0105 13.5408 -88511.0512 1486.5128 0.0000 0.0000 0.0000 -75218.4136 0.0000 -75218.4136 -75218.4136 0.0000 -4782.2108 -4698.4289 329585.6008 -4782.2108 -4698.4289 LINE MINIMIZER BRACKET: DX 0.000679167 0.00135833 DU -2.98535 16.9751 DUDX -9846.64 1231.61 23698.2 PRESSURE: 1075 -4813.53 -160.69 -88.7645 -160.69 -4857.17 40.2756 -88.7645 40.2756 -4509.36 GPRESSURE: 1075 -4784.61 -150.381 -86.1167 -158.534 -4829.93 40.4011 -80.6821 38.3303 -4465.69 ENERGY: 1075 2497.7797 3588.5099 5665.7685 12.6810 -88473.6194 1473.4351 0.0000 0.0000 0.0000 -75235.4452 0.0000 -75235.4452 -75235.4452 0.0000 -4726.6884 -4693.4123 329585.6008 -4726.6884 -4693.4123 LINE MINIMIZER BRACKET: DX 0.000604843 7.43237e-05 DU -3.04187 0.0565217 DUDX -9846.64 15.3037 1231.61 LINE MINIMIZER REDUCING GRADIENT FROM 25801.2 TO 25.8012 PRESSURE: 1076 -4802.85 -160.694 -88.132 -160.694 -4848.16 46.9954 -88.132 46.9954 -4506.4 GPRESSURE: 1076 -4772.45 -156.525 -83.8356 -160.018 -4821.28 47.166 -80.8811 43.8418 -4459.69 ENERGY: 1076 2495.3171 3587.5059 5665.2485 12.8706 -88485.7799 1478.7200 0.0000 0.0000 0.0000 -75246.1177 0.0000 -75246.1177 -75246.1177 0.0000 -4719.1389 -4684.4726 329585.6008 -4719.1389 -4684.4726 PRESSURE: 1077 -4798.75 -160.643 -87.6386 -160.643 -4845.53 53.5187 -87.6386 53.5187 -4509.68 GPRESSURE: 1077 -4760.18 -162.588 -81.5802 -161.42 -4812.33 53.9523 -81.0688 49.3708 -4453.31 ENERGY: 1077 2499.5250 3588.6446 5664.8214 13.1421 -88498.0939 1485.2844 0.0000 0.0000 0.0000 -75246.6765 0.0000 -75246.6765 -75246.6765 0.0000 -4717.9850 -4675.2711 329585.6008 -4717.9850 -4675.2711 PRESSURE: 1078 -4810.58 -160.431 -86.7725 -160.431 -4860.7 66.4086 -86.7725 66.4086 -4535.63 GPRESSURE: 1078 -4735.53 -174.499 -76.6699 -164.013 -4794.74 68.0137 -81.0089 60.8712 -4439.9 ENERGY: 1078 2527.9895 3597.3627 5664.2474 13.9341 -88524.2747 1502.7888 0.0000 0.0000 0.0000 -75217.9522 0.0000 -75217.9522 -75217.9522 0.0000 -4735.6385 -4656.7231 329585.6008 -4735.6385 -4656.7231 LINE MINIMIZER BRACKET: DX 0.000602246 0.00120449 DU -0.55874 28.7242 DUDX -9453.25 7069.86 40956.3 PRESSURE: 1079 -4799.73 -160.692 -87.8359 -160.692 -4845.85 50.6341 -87.8359 50.6341 -4507.45 GPRESSURE: 1079 -4765.6 -159.939 -82.5728 -160.827 -4816.27 50.928 -80.9879 46.9025 -4456.16 ENERGY: 1079 2496.8424 3587.8769 5664.9987 13.0120 -88492.5999 1482.2178 0.0000 0.0000 0.0000 -75247.6522 0.0000 -75247.6522 -75247.6522 0.0000 -4717.6754 -4679.3429 329585.6008 -4717.6754 -4679.3429 LINE MINIMIZER BRACKET: DX 0.000336055 0.000266191 DU -1.53441 0.975672 DUDX -9453.25 -259.183 7069.86 PRESSURE: 1080 -4799.65 -160.672 -87.807 -160.672 -4845.75 50.9296 -87.807 50.9296 -4507.65 GPRESSURE: 1080 -4765.13 -160.189 -82.466 -160.873 -4815.87 51.2349 -80.9892 47.1541 -4455.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2497.0520 3587.9348 5664.9802 13.0242 -88493.1776 1482.5124 0.0000 0.0000 0.0000 -75247.6739 0.0000 -75247.6739 -75247.6739 0.0000 -4717.6856 -4678.9742 329585.6008 -4717.6856 -4678.9742 LINE MINIMIZER BRACKET: DX 2.66191e-05 0.000239572 DU -0.0217387 0.99741 DUDX -259.183 471.73 7069.86 PRESSURE: 1081 -4799.64 -160.687 -87.8128 -160.687 -4845.77 50.8842 -87.8128 50.8842 -4507.62 GPRESSURE: 1081 -4765.2 -160.155 -82.4862 -160.877 -4815.95 51.1872 -80.9896 47.1163 -4455.96 ENERGY: 1081 2497.0127 3587.9239 5664.9835 13.0220 -88493.0670 1482.4583 0.0000 0.0000 0.0000 -75247.6666 0.0000 -75247.6666 -75247.6666 0.0000 -4717.6772 -4679.0359 329585.6008 -4717.6772 -4679.0359 LINE MINIMIZER BRACKET: DX 4.87316e-06 0.000239572 DU -0.0072739 0.99741 DUDX 337.788 471.73 7069.86 PRESSURE: 1082 -4799.65 -160.672 -87.807 -160.672 -4845.75 50.9296 -87.807 50.9296 -4507.65 GPRESSURE: 1082 -4765.13 -160.189 -82.466 -160.873 -4815.87 51.2349 -80.9892 47.1541 -4455.92 ENERGY: 1082 2497.0520 3587.9348 5664.9802 13.0242 -88493.1776 1482.5124 0.0000 0.0000 0.0000 -75247.6739 0.0000 -75247.6739 -75247.6739 0.0000 -4717.6856 -4678.9742 329585.6008 -4717.6856 -4678.9742 LINE MINIMIZER REDUCING GRADIENT FROM 23157.4 TO 23.1574 PRESSURE: 1083 -4779.72 -151.192 -88.9278 -151.192 -4825.33 54.4391 -88.9278 54.4391 -4469.54 GPRESSURE: 1083 -4761.05 -156.053 -83.0241 -154.223 -4814.01 55.3365 -82.3391 50.7928 -4439.22 ENERGY: 1083 2490.1332 3585.4825 5664.3831 13.1181 -88499.0668 1488.5437 0.0000 0.0000 0.0000 -75257.4062 0.0000 -75257.4062 -75257.4062 0.0000 -4691.5303 -4671.4280 329585.6008 -4691.5303 -4671.4280 PRESSURE: 1084 -4766.07 -141.794 -89.7812 -141.794 -4811.55 57.8105 -89.7812 57.8105 -4437.7 GPRESSURE: 1084 -4756.88 -151.87 -83.2991 -147.562 -4812.51 59.5118 -83.4207 54.5031 -4422.68 ENERGY: 1084 2489.3484 3585.2391 5663.8745 13.3022 -88505.4568 1495.7553 0.0000 0.0000 0.0000 -75257.9372 0.0000 -75257.9372 -75257.9372 0.0000 -4671.7744 -4664.0226 329585.6008 -4671.7744 -4664.0226 PRESSURE: 1085 -4755.85 -123.488 -90.9732 -123.488 -4803.39 63.9119 -90.9732 63.9119 -4391.58 GPRESSURE: 1085 -4746.43 -143.547 -83.1796 -134.396 -4810.06 67.8344 -84.977 61.9147 -4388.54 ENERGY: 1085 2506.1919 3591.3971 5663.1209 13.9351 -88519.0469 1514.1202 0.0000 0.0000 0.0000 -75230.2817 0.0000 -75230.2817 -75230.2817 0.0000 -4650.2744 -4648.3442 329585.6008 -4650.2744 -4648.3442 LINE MINIMIZER BRACKET: DX 0.000626196 0.00125239 DU -0.530977 27.6554 DUDX -8254.61 6773.87 37408.8 PRESSURE: 1086 -4771.36 -145.966 -89.4262 -145.966 -4816.85 56.2897 -89.4262 56.2897 -4451.11 GPRESSURE: 1086 -4758.75 -153.743 -83.2095 -150.53 -4813.13 57.6072 -82.9663 52.8049 -4430.05 ENERGY: 1086 2488.9402 3585.0743 5664.0897 13.2094 -88502.5596 1492.3992 0.0000 0.0000 0.0000 -75258.8468 0.0000 -75258.8468 -75258.8468 0.0000 -4679.7736 -4667.3080 329585.6008 -4679.7736 -4667.3080 LINE MINIMIZER BRACKET: DX 0.000347931 0.000278265 DU -1.44062 0.909645 DUDX -8254.61 77.1375 6773.87 PRESSURE: 1087 -4772.09 -146.514 -89.387 -146.514 -4817.6 56.122 -89.387 56.122 -4452.87 GPRESSURE: 1087 -4758.95 -154.003 -83.2019 -150.927 -4813.21 57.3944 -82.914 52.6161 -4430.97 ENERGY: 1087 2488.9743 3585.0844 5664.1178 13.1990 -88502.1958 1491.9969 0.0000 0.0000 0.0000 -75258.8235 0.0000 -75258.8235 -75258.8235 0.0000 -4680.8519 -4667.7103 329585.6008 -4680.8519 -4667.7103 LINE MINIMIZER BRACKET: DX 3.47931e-05 0.000278265 DU -0.0233433 0.909645 DUDX -757.933 77.1375 6773.87 PRESSURE: 1088 -4771.43 -146.023 -89.4259 -146.023 -4816.91 56.276 -89.4259 56.276 -4451.29 GPRESSURE: 1088 -4758.77 -153.771 -83.2124 -150.572 -4813.12 57.589 -82.9651 52.7889 -4430.15 ENERGY: 1088 2488.9428 3585.0750 5664.0925 13.2083 -88502.5212 1492.3588 0.0000 0.0000 0.0000 -75258.8438 0.0000 -75258.8438 -75258.8438 0.0000 -4679.8783 -4667.3461 329585.6008 -4679.8783 -4667.3461 LINE MINIMIZER BRACKET: DX 3.47931e-06 0.000278265 DU -0.00295895 0.909645 DUDX -6.42154 77.1375 6773.87 LINE MINIMIZER REDUCING GRADIENT FROM 20566.3 TO 20.5663 PRESSURE: 1089 -4755.39 -155.241 -84.7958 -155.241 -4811.69 52.141 -84.7958 52.141 -4432.82 GPRESSURE: 1089 -4751.07 -165.454 -77.7817 -162.174 -4817.6 52.3763 -77.6735 48.5131 -4424.49 ENERGY: 1089 2486.7334 3585.7320 5663.4928 13.0881 -88515.1686 1497.6465 0.0000 0.0000 0.0000 -75268.4757 0.0000 -75268.4757 -75268.4757 0.0000 -4666.6302 -4664.3867 329585.6008 -4666.6302 -4664.3867 PRESSURE: 1090 -4744.49 -164.705 -80.1883 -164.705 -4811.91 47.7963 -80.1883 47.7963 -4419.71 GPRESSURE: 1090 -4743.17 -177.272 -72.441 -173.92 -4822.1 47.2033 -72.4724 44.2823 -4418.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2489.8587 3588.3470 5662.9770 13.0935 -88527.8813 1503.8288 0.0000 0.0000 0.0000 -75269.7763 0.0000 -75269.7763 -75269.7763 0.0000 -4658.7030 -4661.3491 329585.6008 -4658.7030 -4661.3491 PRESSURE: 1091 -4738.57 -184.183 -71.0932 -184.183 -4828.97 38.4394 -71.0932 38.4394 -4410.23 GPRESSURE: 1091 -4727.15 -201.072 -61.9919 -197.682 -4831.37 36.9838 -62.3846 35.9119 -4407.84 ENERGY: 1091 2512.1241 3599.4578 5662.1981 13.4832 -88553.9949 1519.0200 0.0000 0.0000 0.0000 -75247.7118 0.0000 -75247.7118 -75247.7118 0.0000 -4659.2612 -4655.4555 329585.6008 -4659.2612 -4655.4555 LINE MINIMIZER BRACKET: DX 0.000660624 0.00132125 DU -1.30058 22.0645 DUDX -8232.79 4146.92 29129.1 PRESSURE: 1092 -4747.53 -161.481 -81.7674 -161.481 -4811.16 49.2701 -81.7674 49.2701 -4423.54 GPRESSURE: 1092 -4745.79 -173.263 -74.2663 -169.932 -4820.51 48.9296 -74.2471 45.6895 -4420.71 ENERGY: 1092 2488.2016 3587.2409 5663.1425 13.0775 -88523.5174 1501.6304 0.0000 0.0000 0.0000 -75270.2244 0.0000 -75270.2244 -75270.2244 0.0000 -4660.7417 -4662.3356 329585.6008 -4660.7417 -4662.3356 LINE MINIMIZER BRACKET: DX 0.000436644 0.00022398 DU -1.74871 0.448136 DUDX -8232.79 -57.0244 4146.92 PRESSURE: 1093 -4747.21 -161.794 -81.5886 -161.794 -4811.18 49.125 -81.5886 49.125 -4423.15 GPRESSURE: 1093 -4745.54 -173.655 -74.0642 -170.321 -4820.64 48.7593 -74.0494 45.549 -4420.53 ENERGY: 1093 2488.3397 3587.3414 5663.1255 13.0785 -88523.9542 1501.8455 0.0000 0.0000 0.0000 -75270.2236 0.0000 -75270.2236 -75270.2236 0.0000 -4660.5113 -4662.2383 329585.6008 -4660.5113 -4662.2383 LINE MINIMIZER BRACKET: DX 0.000436644 2.2398e-05 DU -1.74871 0.000855043 DUDX -8232.79 -57.0244 362.994 PRESSURE: 1094 -4747.43 -161.582 -81.7185 -161.582 -4811.17 49.2346 -81.7185 49.2346 -4423.42 GPRESSURE: 1094 -4745.72 -173.388 -74.211 -170.056 -4820.55 48.8861 -74.1927 45.6543 -4420.65 ENERGY: 1094 2488.2423 3587.2708 5663.1374 13.0778 -88523.6502 1501.6947 0.0000 0.0000 0.0000 -75270.2271 0.0000 -75270.2271 -75270.2271 0.0000 -4660.6744 -4662.3087 329585.6008 -4660.6744 -4662.3087 LINE MINIMIZER BRACKET: DX 6.70818e-06 1.56898e-05 DU -0.00272667 0.00358172 DUDX -57.0244 68.7806 362.994 PRESSURE: 1095 -4747.45 -161.573 -81.7244 -161.573 -4811.17 49.2391 -81.7244 49.2391 -4423.44 GPRESSURE: 1095 -4745.74 -173.376 -74.2174 -170.044 -4820.55 48.8915 -74.1991 45.659 -4420.66 ENERGY: 1095 2488.2382 3587.2678 5663.1379 13.0778 -88523.6406 1501.6883 0.0000 0.0000 0.0000 -75270.2307 0.0000 -75270.2307 -75270.2307 0.0000 -4660.6855 -4662.3157 329585.6008 -4660.6855 -4662.3157 LINE MINIMIZER BRACKET: DX 6.03736e-06 6.70818e-07 DU -0.00623398 0.0035073 DUDX -57.0244 56.2349 68.7806 PRESSURE: 1096 -4747.46 -161.563 -81.7278 -161.563 -4811.17 49.2437 -81.7278 49.2437 -4423.45 GPRESSURE: 1096 -4745.74 -173.364 -74.2215 -170.032 -4820.55 48.8971 -74.203 45.6634 -4420.67 ENERGY: 1096 2488.2345 3587.2651 5663.1384 13.0778 -88523.6318 1501.6825 0.0000 0.0000 0.0000 -75270.2336 0.0000 -75270.2336 -75270.2336 0.0000 -4660.6952 -4662.3219 329585.6008 -4660.6952 -4662.3219 LINE MINIMIZER BRACKET: DX 5.43363e-06 6.03736e-07 DU -0.00914755 0.00291358 DUDX -57.0244 44.9229 56.2349 PRESSURE: 1097 -4747.47 -161.556 -81.7312 -161.556 -4811.17 49.2482 -81.7312 49.2482 -4423.46 GPRESSURE: 1097 -4745.75 -173.355 -74.2255 -170.023 -4820.55 48.9023 -74.2069 45.6678 -4420.67 ENERGY: 1097 2488.2312 3587.2627 5663.1388 13.0777 -88523.6219 1501.6773 0.0000 0.0000 0.0000 -75270.2342 0.0000 -75270.2342 -75270.2342 0.0000 -4660.7017 -4662.3252 329585.6008 -4660.7017 -4662.3252 LINE MINIMIZER BRACKET: DX 4.89026e-06 5.43363e-07 DU -0.00981335 0.000665796 DUDX -57.0244 34.7316 44.9229 PRESSURE: 1098 -4747.47 -161.549 -81.7356 -161.549 -4811.17 49.2528 -81.7356 49.2528 -4423.47 GPRESSURE: 1098 -4745.76 -173.347 -74.2303 -170.015 -4820.54 48.9073 -74.2116 45.6721 -4420.68 ENERGY: 1098 2488.2282 3587.2605 5663.1391 13.0777 -88523.6109 1501.6726 0.0000 0.0000 0.0000 -75270.2327 0.0000 -75270.2327 -75270.2327 0.0000 -4660.7050 -4662.3256 329585.6008 -4660.7050 -4662.3256 LINE MINIMIZER BRACKET: DX 4.89026e-07 5.43363e-07 DU -0.00156036 0.000665796 DUDX 25.572 34.7316 44.9229 PRESSURE: 1099 -4747.47 -161.556 -81.7312 -161.556 -4811.17 49.2482 -81.7312 49.2482 -4423.46 GPRESSURE: 1099 -4745.75 -173.355 -74.2255 -170.023 -4820.55 48.9023 -74.2069 45.6678 -4420.67 ENERGY: 1099 2488.2312 3587.2627 5663.1388 13.0777 -88523.6219 1501.6773 0.0000 0.0000 0.0000 -75270.2342 0.0000 -75270.2342 -75270.2342 0.0000 -4660.7017 -4662.3251 329585.6008 -4660.7017 -4662.3251 LINE MINIMIZER REDUCING GRADIENT FROM 21258.7 TO 21.2587 PRESSURE: 1100 -4744.67 -158.322 -84.7024 -158.322 -4814.89 52.5045 -84.7024 52.5045 -4434.46 GPRESSURE: 1100 -4734.17 -169.762 -77.4188 -165.747 -4812.87 52.5469 -77.4845 48.4271 -4424.12 TIMING: 1100 CPU: 11.7468, 0.0100052/step Wall: 11.7468, 0.0100052/step, 0.00805976 hours remaining, 3676.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 2491.3168 3589.4752 5662.6074 13.0351 -88544.5419 1508.2328 0.0000 0.0000 0.0000 -75279.8746 0.0000 -75279.8746 -75279.8746 0.0000 -4664.6740 -4657.0552 329585.6008 -4664.6740 -4657.0552 PRESSURE: 1101 -4747.39 -155.182 -87.7874 -155.182 -4824.19 55.5303 -87.7874 55.5303 -4451.12 GPRESSURE: 1101 -4722.58 -166.197 -80.7108 -161.51 -4805.21 56.1609 -80.8448 51.1459 -4427.73 ENERGY: 1101 2499.5351 3593.4297 5662.1571 13.0967 -88565.7333 1515.7560 0.0000 0.0000 0.0000 -75281.7586 0.0000 -75281.7586 -75281.7586 0.0000 -4674.2362 -4651.8428 329585.6008 -4674.2362 -4651.8428 PRESSURE: 1102 -4769.38 -149.147 -94.2369 -149.147 -4859.16 60.8277 -94.2369 60.8277 -4501.34 GPRESSURE: 1102 -4699.29 -159.143 -87.54 -153.129 -4789.56 63.1965 -87.7874 56.4409 -4435.26 ENERGY: 1102 2531.4125 3606.5833 5661.4943 13.5465 -88608.9277 1533.8963 0.0000 0.0000 0.0000 -75261.9948 0.0000 -75261.9948 -75261.9948 0.0000 -4709.9581 -4641.3697 329585.6008 -4709.9581 -4641.3697 LINE MINIMIZER BRACKET: DX 0.000639085 0.00127817 DU -1.88409 19.7639 DUDX -9115.19 3109.31 27902.5 PRESSURE: 1103 -4746.13 -155.947 -87.0071 -155.947 -4821.29 54.7518 -87.0071 54.7518 -4446.37 GPRESSURE: 1103 -4725.52 -167.077 -79.8809 -162.561 -4807.2 55.2116 -79.996 50.427 -4426.86 ENERGY: 1103 2496.9359 3592.2483 5662.2650 13.0707 -88560.2804 1513.7304 0.0000 0.0000 0.0000 -75282.0300 0.0000 -75282.0300 -75282.0300 0.0000 -4671.2650 -4653.1914 329585.6008 -4671.2650 -4653.1914 LINE MINIMIZER BRACKET: DX 0.000475062 0.000164023 DU -2.15541 0.271323 DUDX -9115.19 -37.4673 3109.31 PRESSURE: 1104 -4746.24 -155.876 -87.0745 -155.876 -4821.54 54.8215 -87.0745 54.8215 -4446.81 GPRESSURE: 1104 -4725.22 -166.995 -79.9531 -162.462 -4806.97 55.2975 -80.0709 50.4902 -4426.93 ENERGY: 1104 2497.1806 3592.3613 5662.2540 13.0730 -88560.8114 1513.9300 0.0000 0.0000 0.0000 -75282.0125 0.0000 -75282.0125 -75282.0125 0.0000 -4671.5298 -4653.0402 329585.6008 -4671.5298 -4653.0402 LINE MINIMIZER BRACKET: DX 0.000475062 1.64023e-05 DU -2.15541 0.0175151 DUDX -9115.19 -37.4673 276.83 PRESSURE: 1105 -4746.14 -155.942 -87.014 -155.942 -4821.31 54.7539 -87.014 54.7539 -4446.42 GPRESSURE: 1105 -4725.49 -167.071 -79.8882 -162.554 -4807.17 55.215 -80.0036 50.428 -4426.87 ENERGY: 1105 2496.9603 3592.2596 5662.2639 13.0710 -88560.3329 1513.7503 0.0000 0.0000 0.0000 -75282.0278 0.0000 -75282.0278 -75282.0278 0.0000 -4671.2906 -4653.1753 329585.6008 -4671.2906 -4653.1753 LINE MINIMIZER BRACKET: DX 0.000475062 1.64023e-06 DU -2.15541 0.00214494 DUDX -9115.19 -37.4673 -6.03669 PRESSURE: 1106 -4746.13 -155.947 -87.0071 -155.947 -4821.29 54.7518 -87.0071 54.7518 -4446.37 GPRESSURE: 1106 -4725.52 -167.077 -79.8809 -162.561 -4807.2 55.2116 -79.996 50.427 -4426.86 ENERGY: 1106 2496.9359 3592.2483 5662.2650 13.0707 -88560.2804 1513.7304 0.0000 0.0000 0.0000 -75282.0300 0.0000 -75282.0300 -75282.0300 0.0000 -4671.2650 -4653.1914 329585.6008 -4671.2650 -4653.1914 LINE MINIMIZER REDUCING GRADIENT FROM 22289.9 TO 22.2899 PRESSURE: 1107 -4747.58 -156.763 -83.4726 -156.763 -4828.78 54.7544 -83.4726 54.7544 -4427.02 GPRESSURE: 1107 -4727.77 -164.157 -78.5035 -160.026 -4808.84 57.5287 -78.0183 51.9171 -4410.71 ENERGY: 1107 2497.3366 3592.1160 5661.7528 12.9120 -88577.1254 1521.0608 0.0000 0.0000 0.0000 -75291.9473 0.0000 -75291.9473 -75291.9473 0.0000 -4667.7924 -4649.1066 329585.6008 -4667.7924 -4649.1066 PRESSURE: 1108 -4754.69 -157.495 -80.0627 -157.495 -4842.47 54.5319 -80.0627 54.5319 -4414.17 GPRESSURE: 1108 -4729.95 -161.128 -77.3611 -157.365 -4810.72 59.8631 -76.2815 53.4088 -4395.3 ENERGY: 1108 2502.5342 3593.8965 5661.3156 12.8160 -88594.4134 1529.2856 0.0000 0.0000 0.0000 -75294.5655 0.0000 -75294.5655 -75294.5655 0.0000 -4670.4438 -4645.3235 329585.6008 -4670.4438 -4645.3235 PRESSURE: 1109 -4785.84 -159.107 -73.3672 -159.107 -4887.43 53.2712 -73.3672 53.2712 -4405.57 GPRESSURE: 1109 -4734.01 -155.152 -75.5603 -152.076 -4814.19 64.4035 -73.2829 56.2686 -4364.22 ENERGY: 1109 2527.3960 3603.1797 5660.6622 12.8104 -88629.4282 1548.5586 0.0000 0.0000 0.0000 -75276.8213 0.0000 -75276.8213 -75276.8213 0.0000 -4692.9459 -4637.4737 329585.6008 -4692.9459 -4637.4737 LINE MINIMIZER BRACKET: DX 0.000618545 0.00123709 DU -2.61828 17.7443 DUDX -10145.4 2053.11 26730.4 PRESSURE: 1110 -4753.12 -157.371 -80.6101 -157.371 -4839.84 54.6199 -80.6101 54.6199 -4415.86 GPRESSURE: 1110 -4729.57 -161.62 -77.5311 -157.796 -4810.43 59.5168 -76.5477 53.2013 -4397.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2501.3572 3593.4752 5661.3819 12.8274 -88591.5688 1527.8800 0.0000 0.0000 0.0000 -75294.6471 0.0000 -75294.6471 -75294.6471 0.0000 -4669.6043 -4645.9335 329585.6008 -4669.6043 -4645.9335 LINE MINIMIZER BRACKET: DX 0.000517533 0.000101012 DU -2.69988 0.0815951 DUDX -10145.4 56.3147 2053.11 PRESSURE: 1111 -4752.4 -157.301 -80.9244 -157.301 -4838.55 54.6258 -80.9244 54.6258 -4416.8 GPRESSURE: 1111 -4729.41 -161.867 -77.6533 -158.011 -4810.28 59.3027 -76.7207 53.0594 -4399.09 ENERGY: 1111 2500.8038 3593.2791 5661.4166 12.8339 -88590.1255 1527.1694 0.0000 0.0000 0.0000 -75294.6227 0.0000 -75294.6227 -75294.6227 0.0000 -4669.2483 -4646.2599 329585.6008 -4669.2483 -4646.2599 LINE MINIMIZER BRACKET: DX 5.17533e-05 0.000101012 DU -0.024438 0.0815951 DUDX -966.201 56.3147 2053.11 PRESSURE: 1112 -4753.06 -157.371 -80.6462 -157.371 -4839.7 54.6257 -80.6462 54.6257 -4415.96 GPRESSURE: 1112 -4729.57 -161.653 -77.5477 -157.824 -4810.41 59.5004 -76.5695 53.1924 -4397.93 ENERGY: 1112 2501.3003 3593.4550 5661.3853 12.8281 -88591.4275 1527.8086 0.0000 0.0000 0.0000 -75294.6502 0.0000 -75294.6502 -75294.6502 0.0000 -4669.5704 -4645.9698 329585.6008 -4669.5704 -4645.9698 LINE MINIMIZER BRACKET: DX 4.6578e-05 5.17533e-06 DU -0.0274574 0.00301944 DUDX -966.201 -46.0345 56.3147 PRESSURE: 1113 -4753.06 -157.372 -80.6423 -157.372 -4839.71 54.6265 -80.6423 54.6265 -4415.95 GPRESSURE: 1113 -4729.57 -161.65 -77.546 -157.823 -4810.41 59.5034 -76.5671 53.1946 -4397.92 ENERGY: 1113 2501.3060 3593.4570 5661.3850 12.8280 -88591.4415 1527.8158 0.0000 0.0000 0.0000 -75294.6497 0.0000 -75294.6497 -75294.6497 0.0000 -4669.5736 -4645.9662 329585.6008 -4669.5736 -4645.9662 LINE MINIMIZER BRACKET: DX 4.6578e-05 5.17533e-07 DU -0.0274574 0.000406451 DUDX -966.201 -46.0345 -35.8016 PRESSURE: 1114 -4753.06 -157.371 -80.6462 -157.371 -4839.7 54.6257 -80.6462 54.6257 -4415.96 GPRESSURE: 1114 -4729.57 -161.653 -77.5477 -157.824 -4810.41 59.5004 -76.5695 53.1924 -4397.93 ENERGY: 1114 2501.3003 3593.4550 5661.3853 12.8281 -88591.4275 1527.8086 0.0000 0.0000 0.0000 -75294.6502 0.0000 -75294.6502 -75294.6502 0.0000 -4669.5704 -4645.9698 329585.6008 -4669.5704 -4645.9698 LINE MINIMIZER REDUCING GRADIENT FROM 23739.1 TO 23.7391 PRESSURE: 1115 -4727.73 -165.974 -75.4248 -165.974 -4823.08 52.1035 -75.4248 52.1035 -4409.2 GPRESSURE: 1115 -4724.9 -165.928 -73.4483 -163.381 -4805.69 57.0839 -71.8255 50.2078 -4403.19 ENERGY: 1115 2495.2615 3591.6082 5660.7884 12.6026 -88599.6369 1535.0126 0.0000 0.0000 0.0000 -75304.3635 0.0000 -75304.3635 -75304.3635 0.0000 -4653.3362 -4644.5955 329585.6008 -4653.3362 -4644.5955 PRESSURE: 1116 -4708.71 -174.679 -70.219 -174.679 -4813.08 49.543 -70.219 49.543 -4408.82 GPRESSURE: 1116 -4720.48 -170.269 -69.4582 -168.987 -4801.19 54.8899 -67.1787 47.4328 -4408.56 ENERGY: 1116 2495.0405 3591.7169 5660.2768 12.4510 -88608.1361 1543.1814 0.0000 0.0000 0.0000 -75305.4694 0.0000 -75305.4694 -75305.4694 0.0000 -4643.5349 -4643.4125 329585.6008 -4643.5349 -4643.4125 PRESSURE: 1117 -4689.12 -192.108 -59.8738 -192.108 -4812.65 44.1313 -59.8738 44.1313 -4426.43 GPRESSURE: 1117 -4711.86 -178.845 -61.8422 -180.082 -4792.56 50.9783 -58.259 42.311 -4418.92 ENERGY: 1117 2512.1225 3597.7902 5659.5112 12.3714 -88625.6940 1562.5517 0.0000 0.0000 0.0000 -75281.3470 0.0000 -75281.3470 -75281.3470 0.0000 -4642.7339 -4641.1134 329585.6008 -4642.7339 -4641.1134 LINE MINIMIZER BRACKET: DX 0.000593711 0.00118742 DU -1.10593 24.1224 DUDX -9132.24 5531.09 35156.5 PRESSURE: 1118 -4715.12 -171.418 -72.1146 -171.418 -4816.12 50.5021 -72.1146 50.5021 -4408.28 GPRESSURE: 1118 -4722.14 -168.64 -70.8841 -166.896 -4802.92 55.6816 -68.8532 48.4433 -4406.61 ENERGY: 1118 2494.4416 3591.4475 5660.4581 12.4990 -88604.9713 1540.0110 0.0000 0.0000 0.0000 -75306.1140 0.0000 -75306.1140 -75306.1140 0.0000 -4646.5063 -4643.8917 329585.6008 -4646.5063 -4643.8917 LINE MINIMIZER BRACKET: DX 0.000371643 0.000222068 DU -1.75049 0.644556 DUDX -9132.24 38.2409 5531.09 PRESSURE: 1119 -4716.26 -170.852 -72.4413 -170.852 -4816.67 50.6838 -72.4413 50.6838 -4408.24 GPRESSURE: 1119 -4722.4 -168.349 -71.1353 -166.522 -4803.17 55.8401 -69.1438 48.6357 -4406.25 ENERGY: 1119 2494.4210 3591.4291 5660.4897 12.5080 -88604.4153 1539.4939 0.0000 0.0000 0.0000 -75306.0735 0.0000 -75306.0735 -75306.0735 0.0000 -4647.0557 -4643.9389 329585.6008 -4647.0557 -4643.9389 LINE MINIMIZER BRACKET: DX 3.71643e-05 0.000222068 DU -0.0404764 0.644556 DUDX -880.188 38.2409 5531.09 PRESSURE: 1120 -4715.23 -171.356 -72.1467 -171.356 -4816.17 50.5185 -72.1467 50.5185 -4408.27 GPRESSURE: 1120 -4722.16 -168.605 -70.9091 -166.853 -4802.95 55.6952 -68.882 48.4601 -4406.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2494.4385 3591.4453 5660.4613 12.4999 -88604.9129 1539.9591 0.0000 0.0000 0.0000 -75306.1088 0.0000 -75306.1088 -75306.1088 0.0000 -4646.5569 -4643.8931 329585.6008 -4646.5569 -4643.8931 LINE MINIMIZER BRACKET: DX 3.71643e-06 0.000222068 DU -0.00524763 0.644556 DUDX -53.6118 38.2409 5531.09 PRESSURE: 1121 -4715.13 -171.406 -72.1156 -171.406 -4816.12 50.5089 -72.1156 50.5089 -4408.28 GPRESSURE: 1121 -4722.15 -168.631 -70.8843 -166.886 -4802.93 55.688 -68.854 48.4501 -4406.6 ENERGY: 1121 2494.4413 3591.4473 5660.4585 12.4991 -88604.9645 1540.0058 0.0000 0.0000 0.0000 -75306.1125 0.0000 -75306.1125 -75306.1125 0.0000 -4646.5102 -4643.8908 329585.6008 -4646.5102 -4643.8908 LINE MINIMIZER BRACKET: DX 3.71643e-07 0.000222068 DU -0.00144914 0.644556 DUDX 29.0231 38.2409 5531.09 PRESSURE: 1122 -4715.12 -171.418 -72.1146 -171.418 -4816.12 50.5021 -72.1146 50.5021 -4408.28 GPRESSURE: 1122 -4722.14 -168.64 -70.8841 -166.896 -4802.92 55.6816 -68.8532 48.4433 -4406.61 ENERGY: 1122 2494.4416 3591.4475 5660.4581 12.4990 -88604.9713 1540.0110 0.0000 0.0000 0.0000 -75306.1140 0.0000 -75306.1140 -75306.1140 0.0000 -4646.5063 -4643.8918 329585.6008 -4646.5063 -4643.8918 LINE MINIMIZER REDUCING GRADIENT FROM 22380.4 TO 22.3804 PRESSURE: 1123 -4705.23 -167.274 -78.9526 -167.274 -4799.4 51.6933 -78.9526 51.6933 -4409.52 GPRESSURE: 1123 -4724.21 -163.444 -79.5656 -162.639 -4795.16 57.5861 -77.4286 48.5685 -4413.75 ENERGY: 1123 2490.0217 3589.2781 5659.8173 12.5023 -88614.0078 1546.6961 0.0000 0.0000 0.0000 -75315.6922 0.0000 -75315.6922 -75315.6922 0.0000 -4638.0511 -4644.3749 329585.6008 -4638.0511 -4644.3749 PRESSURE: 1124 -4701.46 -162.938 -86.0777 -162.938 -4789.04 52.6961 -86.0777 52.6961 -4416.48 GPRESSURE: 1124 -4726.63 -158.096 -88.5143 -158.247 -4787.7 59.5318 -86.2772 48.735 -4420.85 ENERGY: 1124 2490.6706 3589.0748 5659.2690 12.6199 -88623.2577 1554.2343 0.0000 0.0000 0.0000 -75317.3890 0.0000 -75317.3890 -75317.3890 0.0000 -4635.6613 -4645.0600 329585.6008 -4635.6613 -4645.0600 PRESSURE: 1125 -4712.09 -153.524 -100.994 -153.524 -4786.08 54.3278 -100.994 54.3278 -4447.59 GPRESSURE: 1125 -4732.25 -146.865 -107.052 -148.873 -4772.35 63.7167 -104.65 49.3751 -4434.97 ENERGY: 1125 2507.2503 3594.5727 5658.4559 13.1998 -88642.0670 1571.9840 0.0000 0.0000 0.0000 -75296.6043 0.0000 -75296.6043 -75296.6043 0.0000 -4648.5835 -4646.5256 329585.6008 -4648.5835 -4646.5256 LINE MINIMIZER BRACKET: DX 0.000604503 0.00120901 DU -1.69681 20.7848 DUDX -9312.19 3816.67 30364.3 PRESSURE: 1126 -4701.95 -164.222 -84.0006 -164.222 -4791.41 52.4494 -84.0006 52.4494 -4413.91 GPRESSURE: 1126 -4725.92 -159.662 -85.9098 -159.538 -4789.85 58.9887 -83.7041 48.7048 -4418.83 ENERGY: 1126 2489.9632 3588.9317 5659.4174 12.5743 -88620.5922 1551.9734 0.0000 0.0000 0.0000 -75317.7322 0.0000 -75317.7322 -75317.7322 0.0000 -4635.7543 -4644.8683 329585.6008 -4635.7543 -4644.8683 LINE MINIMIZER BRACKET: DX 0.000430339 0.000174164 DU -2.03998 0.343171 DUDX -9312.19 26.0233 3816.67 PRESSURE: 1127 -4702.1 -164.531 -83.4796 -164.531 -4792.06 52.4016 -83.4796 52.4016 -4413.34 GPRESSURE: 1127 -4725.71 -160.044 -85.259 -159.851 -4790.37 58.8723 -83.0601 48.715 -4418.33 ENERGY: 1127 2489.8533 3588.9215 5659.4553 12.5645 -88619.9174 1551.4260 0.0000 0.0000 0.0000 -75317.6969 0.0000 -75317.6969 -75317.6969 0.0000 -4635.8325 -4644.8024 329585.6008 -4635.8325 -4644.8024 LINE MINIMIZER BRACKET: DX 4.30339e-05 0.000174164 DU -0.0353169 0.343171 DUDX -909.271 26.0233 3816.67 PRESSURE: 1128 -4701.96 -164.254 -83.9494 -164.254 -4791.47 52.4477 -83.9494 52.4477 -4413.84 GPRESSURE: 1128 -4725.9 -159.701 -85.8454 -159.57 -4789.89 58.98 -83.64 48.7089 -4418.78 ENERGY: 1128 2489.9510 3588.9302 5659.4212 12.5733 -88620.5206 1551.9185 0.0000 0.0000 0.0000 -75317.7264 0.0000 -75317.7264 -75317.7264 0.0000 -4635.7560 -4644.8568 329585.6008 -4635.7560 -4644.8568 LINE MINIMIZER BRACKET: DX 4.30339e-06 0.000174164 DU -0.005801 0.343171 DUDX -67.5998 26.0233 3816.67 PRESSURE: 1129 -4701.95 -164.225 -83.9945 -164.225 -4791.42 52.4472 -83.9945 52.4472 -4413.9 GPRESSURE: 1129 -4725.92 -159.666 -85.9024 -159.541 -4789.86 58.9857 -83.6966 48.7033 -4418.82 ENERGY: 1129 2489.9620 3588.9315 5659.4178 12.5742 -88620.5858 1551.9679 0.0000 0.0000 0.0000 -75317.7324 0.0000 -75317.7324 -75317.7324 0.0000 -4635.7554 -4644.8682 329585.6008 -4635.7554 -4644.8682 LINE MINIMIZER BRACKET: DX 3.87305e-06 4.30339e-07 DU -0.00601671 0.000215716 DUDX -67.5998 16.6742 26.0233 LINE MINIMIZER REDUCING GRADIENT FROM 20673.4 TO 20.6734 PRESSURE: 1130 -4717.7 -168.244 -86.1189 -168.244 -4810.93 50.2799 -86.1189 50.2799 -4413.03 GPRESSURE: 1130 -4722.42 -164.998 -89.7003 -164.37 -4794.48 59.4026 -88.1559 48.1369 -4406.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2494.4518 3587.7848 5658.8236 12.5674 -88639.2172 1558.8018 0.0000 0.0000 0.0000 -75326.7878 0.0000 -75326.7878 -75326.7878 0.0000 -4647.2217 -4640.9870 329585.6008 -4647.2217 -4640.9870 PRESSURE: 1131 -4738.89 -172.228 -88.2509 -172.228 -4835.95 48.1648 -88.2509 48.1648 -4417.72 GPRESSURE: 1131 -4718.99 -170.331 -93.4507 -169.186 -4799.15 59.9979 -92.5841 47.7607 -4393.55 ENERGY: 1131 2503.7580 3588.4448 5658.3064 12.6383 -88658.0389 1566.4604 0.0000 0.0000 0.0000 -75328.4310 0.0000 -75328.4310 -75328.4310 0.0000 -4664.1851 -4637.2310 329585.6008 -4664.1851 -4637.2310 PRESSURE: 1132 -4797.67 -179.969 -92.5739 -179.969 -4902.65 43.8967 -92.5739 43.8967 -4443.74 GPRESSURE: 1132 -4712.43 -180.864 -100.915 -178.681 -4808.79 61.532 -101.446 47.4072 -4369.33 ENERGY: 1132 2536.8803 3595.1965 5657.5016 13.0041 -88696.3593 1584.2926 0.0000 0.0000 0.0000 -75309.4841 0.0000 -75309.4841 -75309.4841 0.0000 -4714.6915 -4630.1832 329585.6008 -4714.6915 -4630.1832 LINE MINIMIZER BRACKET: DX 0.000621243 0.00124249 DU -1.6432 18.9469 DUDX -8719.16 3256.81 27372.6 PRESSURE: 1133 -4732.45 -171.125 -87.6769 -171.125 -4828.54 48.7499 -87.6769 48.7499 -4415.9 GPRESSURE: 1133 -4719.88 -168.853 -92.4301 -167.852 -4797.9 59.8226 -91.379 47.8459 -4397 ENERGY: 1133 2500.7087 3588.0821 5658.4414 12.6111 -88652.8318 1564.2644 0.0000 0.0000 0.0000 -75328.7241 0.0000 -75328.7241 -75328.7241 0.0000 -4658.9619 -4638.2615 329585.6008 -4658.9619 -4638.2615 LINE MINIMIZER BRACKET: DX 0.000449833 0.00017141 DU -1.93633 0.293124 DUDX -8719.16 -51.308 3256.81 PRESSURE: 1134 -4733.09 -171.232 -87.7441 -171.232 -4829.26 48.6977 -87.7441 48.6977 -4416.04 GPRESSURE: 1134 -4719.81 -168.998 -92.5415 -167.982 -4798.03 59.846 -91.5079 47.844 -4396.63 ENERGY: 1134 2500.9971 3588.1121 5658.4276 12.6135 -88653.3493 1564.4812 0.0000 0.0000 0.0000 -75328.7177 0.0000 -75328.7177 -75328.7177 0.0000 -4659.4624 -4638.1550 329585.6008 -4659.4624 -4638.1550 LINE MINIMIZER BRACKET: DX 0.000449833 1.7141e-05 DU -1.93633 0.00643615 DUDX -8719.16 -51.308 279.353 PRESSURE: 1135 -4732.51 -171.132 -87.6841 -171.132 -4828.61 48.7423 -87.6841 48.7423 -4415.91 GPRESSURE: 1135 -4719.87 -168.864 -92.4416 -167.862 -4797.91 59.8227 -91.3924 47.843 -4396.96 ENERGY: 1135 2500.7374 3588.0850 5658.4400 12.6113 -88652.8798 1564.2861 0.0000 0.0000 0.0000 -75328.7200 0.0000 -75328.7200 -75328.7200 0.0000 -4659.0075 -4638.2466 329585.6008 -4659.0075 -4638.2466 LINE MINIMIZER BRACKET: DX 0.000449833 1.7141e-06 DU -1.93633 0.0040805 DUDX -8719.16 -51.308 -18.2727 PRESSURE: 1136 -4732.45 -171.125 -87.6769 -171.125 -4828.54 48.7499 -87.6769 48.7499 -4415.9 GPRESSURE: 1136 -4719.88 -168.853 -92.4301 -167.852 -4797.9 59.8225 -91.379 47.8459 -4397 ENERGY: 1136 2500.7087 3588.0821 5658.4414 12.6111 -88652.8318 1564.2644 0.0000 0.0000 0.0000 -75328.7241 0.0000 -75328.7241 -75328.7241 0.0000 -4658.9619 -4638.2615 329585.6008 -4658.9619 -4638.2615 LINE MINIMIZER REDUCING GRADIENT FROM 21416.4 TO 21.4164 PRESSURE: 1137 -4745.16 -172.088 -91.412 -172.088 -4838.06 50.1252 -91.412 50.1252 -4443.93 GPRESSURE: 1137 -4714.91 -170.746 -94.3523 -169.08 -4793.89 61.7606 -94.1375 49.4939 -4410.17 ENERGY: 1137 2504.2576 3587.0144 5657.8159 12.6937 -88672.2193 1572.5339 0.0000 0.0000 0.0000 -75337.9038 0.0000 -75337.9038 -75337.9038 0.0000 -4675.7150 -4639.6555 329585.6008 -4675.7150 -4639.6555 PRESSURE: 1138 -4763.39 -173.113 -95.2514 -173.113 -4853.13 51.4118 -95.2514 51.4118 -4477.93 GPRESSURE: 1138 -4710.03 -172.706 -96.2815 -170.379 -4789.88 63.7833 -96.9038 51.2585 -4423.83 ENERGY: 1138 2512.8768 3587.5526 5657.2645 12.8653 -88691.8328 1581.6194 0.0000 0.0000 0.0000 -75339.6542 0.0000 -75339.6542 -75339.6542 0.0000 -4698.1526 -4641.2463 329585.6008 -4698.1526 -4641.2463 PRESSURE: 1139 -4816.38 -175.173 -103.548 -175.173 -4900.01 53.8294 -103.548 53.8294 -4563.37 GPRESSURE: 1139 -4700.47 -176.646 -100.561 -173.031 -4782.01 68.2229 -102.803 55.2273 -4452.1 ENERGY: 1139 2545.4429 3593.4482 5656.3828 13.4797 -88731.5988 1602.2527 0.0000 0.0000 0.0000 -75320.5925 0.0000 -75320.5925 -75320.5925 0.0000 -4759.9218 -4644.8610 329585.6008 -4759.9218 -4644.8610 LINE MINIMIZER BRACKET: DX 0.000603579 0.00120716 DU -1.75042 19.0617 DUDX -9046.25 3362.32 28400.2 PRESSURE: 1140 -4757.93 -172.862 -94.1986 -172.862 -4848.62 51.0963 -94.1986 51.0963 -4468.31 GPRESSURE: 1140 -4711.31 -172.204 -95.7506 -170.05 -4791.03 63.2497 -96.148 50.795 -4420.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2510.0637 3587.2504 5657.4053 12.8105 -88686.5893 1579.1002 0.0000 0.0000 0.0000 -75339.9592 0.0000 -75339.9592 -75339.9592 0.0000 -4691.6223 -4640.8488 329585.6008 -4691.6223 -4640.8488 LINE MINIMIZER BRACKET: DX 0.000441546 0.000162033 DU -2.0554 0.304983 DUDX -9046.25 25.5697 3362.32 PRESSURE: 1141 -4756.55 -172.786 -93.9347 -172.786 -4847.45 51.0121 -93.9347 51.0121 -4465.74 GPRESSURE: 1141 -4711.7 -172.061 -95.6267 -169.956 -4791.34 63.1095 -95.963 50.6736 -4419.2 ENERGY: 1141 2509.3608 3587.1881 5657.4445 12.7967 -88685.1652 1578.4239 0.0000 0.0000 0.0000 -75339.9512 0.0000 -75339.9512 -75339.9512 0.0000 -4689.9161 -4640.7467 329585.6008 -4689.9161 -4640.7467 LINE MINIMIZER BRACKET: DX 4.41546e-05 0.000162033 DU -0.00798312 0.304983 DUDX -883.033 25.5697 3362.32 PRESSURE: 1142 -4757.79 -172.859 -94.1756 -172.859 -4848.5 51.0911 -94.1756 51.0911 -4468.06 GPRESSURE: 1142 -4711.35 -172.194 -95.7419 -170.046 -4791.06 63.2393 -96.1327 50.7862 -4420.11 ENERGY: 1142 2509.9922 3587.2438 5657.4092 12.8091 -88686.4491 1579.0324 0.0000 0.0000 0.0000 -75339.9625 0.0000 -75339.9625 -75339.9625 0.0000 -4691.4530 -4640.8409 329585.6008 -4691.4530 -4640.8409 LINE MINIMIZER BRACKET: DX 3.97391e-05 4.41546e-06 DU -0.0113097 0.00332659 DUDX -883.033 -65.23 25.5697 PRESSURE: 1143 -4757.81 -172.858 -94.1793 -172.858 -4848.51 51.0935 -94.1793 51.0935 -4468.09 GPRESSURE: 1143 -4711.34 -172.194 -95.7441 -170.045 -4791.06 63.2423 -96.1356 50.7887 -4420.12 ENERGY: 1143 2509.9994 3587.2444 5657.4088 12.8092 -88686.4634 1579.0392 0.0000 0.0000 0.0000 -75339.9625 0.0000 -75339.9625 -75339.9625 0.0000 -4691.4703 -4640.8420 329585.6008 -4691.4703 -4640.8420 LINE MINIMIZER BRACKET: DX 3.97391e-05 4.41546e-07 DU -0.0113097 3.17069e-05 DUDX -883.033 -65.23 -56.1309 PRESSURE: 1144 -4757.79 -172.859 -94.1756 -172.859 -4848.5 51.0911 -94.1756 51.0911 -4468.06 GPRESSURE: 1144 -4711.35 -172.194 -95.7419 -170.046 -4791.06 63.2393 -96.1327 50.7862 -4420.11 ENERGY: 1144 2509.9922 3587.2438 5657.4092 12.8091 -88686.4491 1579.0324 0.0000 0.0000 0.0000 -75339.9625 0.0000 -75339.9625 -75339.9625 0.0000 -4691.4530 -4640.8409 329585.6008 -4691.4530 -4640.8409 LINE MINIMIZER REDUCING GRADIENT FROM 22808.5 TO 22.8085 PRESSURE: 1145 -4745.04 -167.744 -98.8149 -167.744 -4832.18 51.1188 -98.8149 51.1188 -4450.66 GPRESSURE: 1145 -4710.27 -167.329 -99.6743 -165.558 -4787.1 62.4236 -99.999 50.6219 -4413.66 ENERGY: 1145 2505.8313 3586.1477 5656.6767 12.8352 -88698.4808 1587.0499 0.0000 0.0000 0.0000 -75349.9401 0.0000 -75349.9401 -75349.9401 0.0000 -4675.9612 -4637.0085 329585.6008 -4675.9612 -4637.0085 PRESSURE: 1146 -4738.03 -162.522 -103.433 -162.522 -4822.25 51.1763 -103.433 51.1763 -4439.19 GPRESSURE: 1146 -4709.24 -162.393 -103.556 -160.999 -4783.67 61.7654 -103.782 50.6079 -4407.47 ENERGY: 1146 2505.6779 3586.5839 5656.0195 12.9528 -88710.8363 1595.8412 0.0000 0.0000 0.0000 -75353.7610 0.0000 -75353.7610 -75353.7610 0.0000 -4666.4893 -4633.4603 329585.6008 -4666.4893 -4633.4603 PRESSURE: 1147 -4740.85 -151.836 -113.002 -151.836 -4820.18 50.652 -113.002 50.652 -4433.06 GPRESSURE: 1147 -4707 -152.354 -111.587 -151.723 -4777.08 60.1299 -111.531 50.2517 -4394.98 ENERGY: 1147 2517.4229 3592.0669 5654.9303 13.4642 -88735.7887 1615.8116 0.0000 0.0000 0.0000 -75342.0927 0.0000 -75342.0927 -75342.0927 0.0000 -4664.6950 -4626.3512 329585.6008 -4664.6950 -4626.3512 LINE MINIMIZER BRACKET: DX 0.000579525 0.00115905 DU -3.82089 11.6682 DUDX -11913.2 -989.78 21054 PRESSURE: 1148 -4737.25 -161.537 -104.369 -161.537 -4820.91 51.1966 -104.369 51.1966 -4437.54 GPRESSURE: 1148 -4708.99 -161.467 -104.341 -160.148 -4782.93 61.6559 -104.545 50.625 -4406.2 ENERGY: 1148 2506.1283 3586.8553 5655.8971 12.9874 -88713.2751 1597.6937 0.0000 0.0000 0.0000 -75353.7134 0.0000 -75353.7134 -75353.7134 0.0000 -4665.2325 -4632.7032 329585.6008 -4665.2325 -4632.7032 LINE MINIMIZER BRACKET: DX 0.000579525 0.000115905 DU -3.82089 0.04757 DUDX -11913.2 -989.78 1201.52 PRESSURE: 1149 -4737.7 -162.188 -103.75 -162.188 -4821.77 51.1793 -103.75 51.1793 -4438.59 GPRESSURE: 1149 -4709.12 -162.081 -103.821 -160.713 -4783.42 61.7214 -104.038 50.6086 -4407.03 ENERGY: 1149 2505.8187 3586.6728 5655.9759 12.9646 -88711.6985 1596.4924 0.0000 0.0000 0.0000 -75353.7742 0.0000 -75353.7742 -75353.7742 0.0000 -4666.0197 -4633.1926 329585.6008 -4666.0197 -4633.1926 LINE MINIMIZER BRACKET: DX 4.09657e-05 7.49394e-05 DU -0.0131877 0.0607577 DUDX -989.78 -215.588 1201.52 PRESSURE: 1150 -4737.61 -162.103 -103.812 -162.103 -4821.65 51.1777 -103.812 51.1777 -4438.46 GPRESSURE: 1150 -4709.07 -162 -103.873 -160.637 -4783.35 61.7107 -104.088 50.6069 -4406.92 TIMING: 1150 CPU: 12.2447, 0.0099579/step Wall: 12.2447, 0.0099579/step, 0.00788334 hours remaining, 3676.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 2505.8481 3586.6907 5655.9676 12.9669 -88711.8423 1596.6179 0.0000 0.0000 0.0000 -75353.7511 0.0000 -75353.7511 -75353.7511 0.0000 -4665.9070 -4633.1154 329585.6008 -4665.9070 -4633.1154 LINE MINIMIZER BRACKET: DX 4.09657e-05 7.87066e-06 DU -0.0131877 0.0230985 DUDX -989.78 -215.588 -66.7129 PRESSURE: 1151 -4737.7 -162.188 -103.75 -162.188 -4821.77 51.1793 -103.75 51.1793 -4438.59 GPRESSURE: 1151 -4709.12 -162.081 -103.821 -160.713 -4783.42 61.7214 -104.038 50.6086 -4407.03 ENERGY: 1151 2505.8187 3586.6728 5655.9759 12.9646 -88711.6985 1596.4924 0.0000 0.0000 0.0000 -75353.7742 0.0000 -75353.7742 -75353.7742 0.0000 -4666.0197 -4633.1926 329585.6008 -4666.0197 -4633.1926 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 24310.3 TO 24.3103 PRESSURE: 1152 -4532.02 -195.805 -70.2702 -195.805 -4703.62 28.5106 -70.2702 28.5106 -4242.15 GPRESSURE: 1152 -4620.36 -194.588 -77.2092 -188.753 -4783.5 29.2641 -72.5592 27.737 -4310.74 ENERGY: 1152 2647.0691 3617.8137 5656.6550 13.0361 -88696.6058 1584.4505 0.0000 0.0000 0.0000 -75177.5812 0.0000 -75177.5812 -75177.5812 0.0000 -4492.5953 -4571.5326 329585.6008 -4492.5953 -4571.5326 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 176.193 DUDX -24310.3 -24310.3 110142 PRESSURE: 1153 -4693.89 -168.315 -96.9313 -168.315 -4794.51 45.9257 -96.9313 45.9257 -4396.48 GPRESSURE: 1153 -4688.8 -167.911 -98.2629 -165.768 -4780.01 54.6306 -97.6361 45.2115 -4386.02 ENERGY: 1153 2499.3331 3584.8448 5655.8270 12.5112 -88708.9795 1593.7329 0.0000 0.0000 0.0000 -75362.7306 0.0000 -75362.7306 -75362.7306 0.0000 -4628.2931 -4618.2770 329585.6008 -4628.2931 -4618.2770 LINE MINIMIZER BRACKET: DX 0.000739496 0.0033565 DU -8.9564 185.149 DUDX -24310.3 28.0958 110142 PRESSURE: 1154 -4698.13 -167.703 -97.6063 -167.703 -4797.12 46.4296 -97.6063 46.4296 -4400.56 GPRESSURE: 1154 -4690.74 -167.327 -98.8116 -165.262 -4780.28 55.3174 -98.2706 45.7275 -4388.05 ENERGY: 1154 2499.3467 3584.8795 5655.8367 12.5471 -88709.2505 1593.9969 0.0000 0.0000 0.0000 -75362.6436 0.0000 -75362.6436 -75362.6436 0.0000 -4631.9375 -4619.6925 329585.6008 -4631.9375 -4619.6925 LINE MINIMIZER BRACKET: DX 7.39496e-05 0.0033565 DU -0.0869605 185.149 DUDX -2404.61 28.0958 110142 PRESSURE: 1155 -4694.31 -168.255 -96.9992 -168.255 -4794.77 45.9738 -96.9992 45.9738 -4396.89 GPRESSURE: 1155 -4688.99 -167.853 -98.3182 -165.718 -4780.04 54.6971 -97.6998 45.2609 -4386.23 ENERGY: 1155 2499.3281 3584.8467 5655.8279 12.5147 -88709.0080 1593.7592 0.0000 0.0000 0.0000 -75362.7313 0.0000 -75362.7313 -75362.7313 0.0000 -4628.6578 -4618.4193 329585.6008 -4628.6578 -4618.4193 LINE MINIMIZER BRACKET: DX 6.65547e-05 7.39496e-06 DU -0.0877047 0.000744197 DUDX -2404.61 -215.158 28.0958 PRESSURE: 1156 -4694.17 -168.276 -96.9767 -168.276 -4794.69 45.9568 -96.9767 45.9568 -4396.75 GPRESSURE: 1156 -4688.93 -167.873 -98.2999 -165.736 -4780.03 54.6738 -97.6786 45.2434 -4386.16 ENERGY: 1156 2499.3296 3584.8460 5655.8276 12.5135 -88708.9988 1593.7502 0.0000 0.0000 0.0000 -75362.7318 0.0000 -75362.7318 -75362.7318 0.0000 -4628.5342 -4618.3714 329585.6008 -4628.5342 -4618.3714 LINE MINIMIZER BRACKET: DX 2.51919e-06 4.87578e-06 DU -0.000506434 0.00125063 DUDX -215.158 -132.289 28.0958 PRESSURE: 1157 -4694.12 -168.283 -96.9692 -168.283 -4794.66 45.9512 -96.9692 45.9512 -4396.7 GPRESSURE: 1157 -4688.9 -167.88 -98.2939 -165.741 -4780.03 54.6661 -97.6716 45.2378 -4386.14 ENERGY: 1157 2499.3302 3584.8458 5655.8275 12.5132 -88708.9958 1593.7473 0.0000 0.0000 0.0000 -75362.7319 0.0000 -75362.7319 -75362.7319 0.0000 -4628.4935 -4618.3556 329585.6008 -4628.4935 -4618.3556 LINE MINIMIZER BRACKET: DX 8.29518e-07 4.04626e-06 DU -9.48533e-05 0.00134548 DUDX -132.289 -105.002 28.0958 PRESSURE: 1158 -4694.09 -168.287 -96.9649 -168.287 -4794.64 45.9479 -96.9649 45.9479 -4396.68 GPRESSURE: 1158 -4688.89 -167.884 -98.2904 -165.745 -4780.02 54.6617 -97.6675 45.2344 -4386.12 ENERGY: 1158 2499.3305 3584.8457 5655.8274 12.5129 -88708.9941 1593.7455 0.0000 0.0000 0.0000 -75362.7320 0.0000 -75362.7320 -75362.7320 0.0000 -4628.4697 -4618.3464 329585.6008 -4628.4697 -4618.3464 LINE MINIMIZER BRACKET: DX 4.85531e-07 3.56073e-06 DU -6.83645e-05 0.00141385 DUDX -105.002 -89.0311 28.0958 PRESSURE: 1159 -4694.07 -168.29 -96.9617 -168.29 -4794.63 45.9455 -96.9617 45.9455 -4396.66 GPRESSURE: 1159 -4688.88 -167.886 -98.2878 -165.747 -4780.02 54.6584 -97.6645 45.2319 -4386.11 ENERGY: 1159 2499.3308 3584.8456 5655.8274 12.5128 -88708.9928 1593.7443 0.0000 0.0000 0.0000 -75362.7320 0.0000 -75362.7320 -75362.7320 0.0000 -4628.4522 -4618.3396 329585.6008 -4628.4522 -4618.3396 LINE MINIMIZER BRACKET: DX 3.56073e-07 3.20466e-06 DU -2.50707e-05 0.00143892 DUDX -89.0311 -77.3177 28.0958 PRESSURE: 1160 -4694.05 -168.292 -96.9588 -168.292 -4794.62 45.9433 -96.9588 45.9433 -4396.64 GPRESSURE: 1160 -4688.87 -167.889 -98.2854 -165.749 -4780.02 54.6554 -97.6618 45.2297 -4386.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2499.3310 3584.8455 5655.8273 12.5126 -88708.9916 1593.7431 0.0000 0.0000 0.0000 -75362.7320 0.0000 -75362.7320 -75362.7320 0.0000 -4628.4364 -4618.3335 329585.6008 -4628.4364 -4618.3335 LINE MINIMIZER BRACKET: DX 3.20466e-07 2.88419e-06 DU -1.00518e-05 0.00144897 DUDX -77.3177 -66.7759 28.0958 PRESSURE: 1161 -4694.04 -168.295 -96.9562 -168.295 -4794.61 45.9414 -96.9562 45.9414 -4396.62 GPRESSURE: 1161 -4688.87 -167.891 -98.2833 -165.751 -4780.02 54.6528 -97.6594 45.2277 -4386.1 ENERGY: 1161 2499.3312 3584.8454 5655.8273 12.5125 -88708.9905 1593.7421 0.0000 0.0000 0.0000 -75362.7320 0.0000 -75362.7320 -75362.7320 0.0000 -4628.4223 -4618.3280 329585.6008 -4628.4223 -4618.3280 LINE MINIMIZER BRACKET: DX 3.20466e-07 2.88419e-07 DU -1.00518e-05 1.60396e-05 DUDX -77.3177 -66.7759 -57.2886 PRESSURE: 1162 -4694.05 -168.292 -96.9588 -168.292 -4794.62 45.9433 -96.9588 45.9433 -4396.64 GPRESSURE: 1162 -4688.87 -167.889 -98.2854 -165.749 -4780.02 54.6554 -97.6618 45.2297 -4386.11 ENERGY: 1162 2499.3310 3584.8455 5655.8273 12.5126 -88708.9916 1593.7431 0.0000 0.0000 0.0000 -75362.7320 0.0000 -75362.7320 -75362.7320 0.0000 -4628.4364 -4618.3335 329585.6008 -4628.4364 -4618.3335 LINE MINIMIZER REDUCING GRADIENT FROM 19040.5 TO 19.0405 PRESSURE: 1163 -4687.56 -164.992 -97.6846 -164.992 -4779.62 47.5816 -97.6846 47.5816 -4383.23 GPRESSURE: 1163 -4694.9 -163.953 -98.9982 -161.772 -4778.04 54.4849 -97.3062 46.7183 -4384.51 ENERGY: 1163 2495.3373 3585.1576 5655.7146 12.4052 -88712.0278 1592.3475 0.0000 0.0000 0.0000 -75371.0656 0.0000 -75371.0656 -75371.0656 0.0000 -4616.8006 -4619.1520 329585.6008 -4616.8006 -4619.1520 PRESSURE: 1164 -4681.99 -161.739 -98.4785 -161.739 -4765.68 49.2233 -98.4785 49.2233 -4370.62 GPRESSURE: 1164 -4701.18 -160.064 -99.7651 -157.835 -4776.44 54.3533 -96.9966 48.2417 -4383.05 ENERGY: 1164 2494.3761 3586.7360 5655.6650 12.4129 -88715.0211 1591.1299 0.0000 0.0000 0.0000 -75374.7012 0.0000 -75374.7012 -75374.7012 0.0000 -4606.0953 -4620.2214 329585.6008 -4606.0953 -4620.2214 PRESSURE: 1165 -4674.01 -155.045 -99.9969 -155.045 -4741.09 52.4826 -99.9969 52.4826 -4347.96 GPRESSURE: 1165 -4714.84 -152.113 -101.176 -149.76 -4774.49 54.1745 -96.2522 51.3584 -4380.64 ENERGY: 1165 2501.5495 3593.7004 5655.7574 12.7754 -88721.0540 1589.2250 0.0000 0.0000 0.0000 -75368.0462 0.0000 -75368.0462 -75368.0462 0.0000 -4587.6853 -4623.3212 329585.6008 -4587.6853 -4623.3212 LINE MINIMIZER BRACKET: DX 0.000559677 0.00111935 DU -3.63564 6.655 DUDX -10731.9 -2419.64 14216.5 PRESSURE: 1166 -4680.59 -160.791 -98.7071 -160.791 -4761.86 49.6809 -98.7071 49.6809 -4367.13 GPRESSURE: 1166 -4703.07 -158.933 -99.9814 -156.69 -4776.07 54.3053 -96.9025 48.6703 -4382.66 ENERGY: 1166 2494.6634 3587.4290 5655.6625 12.4366 -88715.8990 1590.8108 0.0000 0.0000 0.0000 -75374.8966 0.0000 -75374.8966 -75374.8966 0.0000 -4603.1958 -4620.6010 329585.6008 -4603.1958 -4620.6010 LINE MINIMIZER BRACKET: DX 0.00016189 0.000957463 DU -0.19542 6.85042 DUDX -2419.64 -14.5966 14216.5 LINE MINIMIZER REDUCING GRADIENT FROM 26467.4 TO 26.4674 PRESSURE: 1167 -4678.13 -159.052 -95.5504 -159.052 -4761.19 47.4778 -95.5504 47.4778 -4365.77 GPRESSURE: 1167 -4699.65 -156.209 -96.9722 -153.904 -4772.58 50.4019 -92.4807 47.0775 -4381.22 ENERGY: 1167 2494.4232 3589.3277 5655.5676 12.3818 -88725.4338 1590.0728 0.0000 0.0000 0.0000 -75383.6607 0.0000 -75383.6607 -75383.6607 0.0000 -4601.6967 -4617.8155 329585.6008 -4601.6967 -4617.8155 PRESSURE: 1168 -4676.78 -157.353 -92.4944 -157.353 -4761.55 45.4349 -92.4944 45.4349 -4365.43 GPRESSURE: 1168 -4696.39 -153.534 -94.0432 -151.159 -4769.26 46.6815 -88.143 45.677 -4379.82 ENERGY: 1168 2496.6964 3592.3933 5655.5118 12.3619 -88734.9791 1589.5976 0.0000 0.0000 0.0000 -75388.4181 0.0000 -75388.4181 -75388.4181 0.0000 -4601.2522 -4615.1561 329585.6008 -4601.2522 -4615.1561 PRESSURE: 1169 -4677.39 -153.933 -86.3492 -153.933 -4765.54 41.6455 -86.3492 41.6455 -4368.15 GPRESSURE: 1169 -4690.38 -148.177 -88.117 -145.656 -4763.25 39.6073 -79.3837 43.2319 -4377.54 ENERGY: 1169 2508.7791 3602.0216 5655.5178 12.4255 -88754.2353 1589.4269 0.0000 0.0000 0.0000 -75386.0644 0.0000 -75386.0644 -75386.0644 0.0000 -4603.6932 -4610.3908 329585.6008 -4603.6932 -4610.3908 LINE MINIMIZER BRACKET: DX 0.000408747 0.000817493 DU -4.75743 2.35365 DUDX -16651.5 -6845.38 12741.3 PRESSURE: 1170 -4676.47 -156.151 -90.3465 -156.151 -4762.45 44.0732 -90.3465 44.0732 -4365.87 GPRESSURE: 1170 -4694.18 -151.646 -91.9812 -149.225 -4767.05 44.1537 -85.0834 44.7773 -4378.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2499.8033 3595.2506 5655.4961 12.3687 -88741.7270 1589.4194 0.0000 0.0000 0.0000 -75389.3890 0.0000 -75389.3890 -75389.3890 0.0000 -4601.5993 -4613.3894 329585.6008 -4601.5993 -4613.3894 LINE MINIMIZER BRACKET: DX 0.00028773 0.000529764 DU -0.970906 3.32456 DUDX -6845.38 52.1271 12741.3 PRESSURE: 1171 -4676.47 -156.285 -90.5529 -156.285 -4762.34 44.2033 -90.5529 44.2033 -4365.79 GPRESSURE: 1171 -4694.39 -151.848 -92.1791 -149.431 -4767.27 44.3998 -85.3822 44.8619 -4379.01 ENERGY: 1171 2499.4365 3594.9389 5655.4968 12.3672 -88741.0463 1589.4315 0.0000 0.0000 0.0000 -75389.3754 0.0000 -75389.3754 -75389.3754 0.0000 -4601.5343 -4613.5569 329585.6008 -4601.5343 -4613.5569 LINE MINIMIZER BRACKET: DX 2.8773e-05 0.000529764 DU -0.0135555 3.32456 DUDX -637.453 52.1271 12741.3 PRESSURE: 1172 -4676.47 -156.165 -90.3647 -156.165 -4762.44 44.0838 -90.3647 44.0838 -4365.86 GPRESSURE: 1172 -4694.2 -151.667 -91.9986 -149.246 -4767.07 44.1759 -85.1109 44.7835 -4378.95 ENERGY: 1172 2499.7660 3595.2192 5655.4961 12.3685 -88741.6579 1589.4206 0.0000 0.0000 0.0000 -75389.3875 0.0000 -75389.3875 -75389.3875 0.0000 -4601.5913 -4613.4049 329585.6008 -4601.5913 -4613.4049 LINE MINIMIZER BRACKET: DX 2.8773e-06 0.000529764 DU -0.00149186 3.32456 DUDX -16.8364 52.1271 12741.3 LINE MINIMIZER REDUCING GRADIENT FROM 26096.8 TO 26.0968 PRESSURE: 1173 -4685.68 -156.721 -90.3813 -156.721 -4770.24 44.5195 -90.3813 44.5195 -4368.07 GPRESSURE: 1173 -4699.03 -153.699 -93.5127 -150.471 -4769.56 44.2476 -86.0722 45.153 -4377.51 ENERGY: 1173 2499.6590 3596.2312 5655.3953 12.3154 -88750.5867 1588.7514 0.0000 0.0000 0.0000 -75398.2344 0.0000 -75398.2344 -75398.2344 0.0000 -4607.9982 -4615.3654 329585.6008 -4607.9982 -4615.3654 PRESSURE: 1174 -4696.09 -157.329 -90.5255 -157.329 -4779.04 45.0082 -90.5255 45.0082 -4371.36 GPRESSURE: 1174 -4703.96 -155.793 -95.1502 -151.755 -4771.95 44.4039 -87.1566 45.6022 -4376.07 ENERGY: 1174 2501.8338 3598.1298 5655.3340 12.3027 -88759.4937 1588.3560 0.0000 0.0000 0.0000 -75403.5373 0.0000 -75403.5373 -75403.5373 0.0000 -4615.4943 -4617.3247 329585.6008 -4615.4943 -4617.3247 PRESSURE: 1175 -4720.57 -158.599 -91.1907 -158.599 -4799.67 46.0249 -91.1907 46.0249 -4381.16 GPRESSURE: 1175 -4714.19 -160.039 -98.7836 -154.381 -4776.44 44.8721 -89.6879 46.629 -4373.2 ENERGY: 1175 2513.0368 3604.5872 5655.3292 12.4002 -88777.2697 1588.3755 0.0000 0.0000 0.0000 -75403.5409 0.0000 -75403.5409 -75403.5409 0.0000 -4633.7989 -4621.2770 329585.6008 -4633.7989 -4621.2770 PRESSURE: 1176 -4783.96 -161.498 -93.8717 -161.498 -4853.57 48.2551 -93.8717 48.2551 -4414.21 GPRESSURE: 1176 -4735.94 -168.912 -107.347 -160.049 -4784.82 46.3851 -96.0356 49.1699 -4368.01 ENERGY: 1176 2562.9306 3628.1457 5655.7873 13.0962 -88812.8257 1591.5880 0.0000 0.0000 0.0000 -75361.2779 0.0000 -75361.2779 -75361.2779 0.0000 -4683.9161 -4629.5907 329585.6008 -4683.9161 -4629.5907 LINE MINIMIZER BRACKET: DX 0.000808597 0.00161719 DU -0.00363082 42.263 DUDX -8691.02 8714.88 43571.1 PRESSURE: 1177 -4707.74 -157.926 -90.8035 -157.926 -4788.84 45.4941 -90.8035 45.4941 -4375.68 GPRESSURE: 1177 -4709.03 -157.879 -96.9137 -153.029 -4774.22 44.5938 -88.3672 46.0807 -4374.59 ENERGY: 1177 2506.2952 3600.9168 5655.3120 12.3309 -88768.3822 1588.2316 0.0000 0.0000 0.0000 -75405.2957 0.0000 -75405.2957 -75405.2957 0.0000 -4624.0859 -4619.2809 329585.6008 -4624.0859 -4619.2809 LINE MINIMIZER BRACKET: DX 0.000404507 0.00040409 DU -1.75842 1.75479 DUDX -8691.02 15.6602 8714.88 LINE MINIMIZER REDUCING GRADIENT FROM 26310.5 TO 26.3105 PRESSURE: 1178 -4694.14 -148.899 -93.2117 -148.899 -4775.83 50.417 -93.2117 50.417 -4374.64 GPRESSURE: 1178 -4703.36 -154.715 -99.182 -148.574 -4777.42 50.1838 -92.4348 50.5246 -4383.82 ENERGY: 1178 2500.5721 3598.1696 5654.9952 12.5188 -88772.9764 1587.7331 0.0000 0.0000 0.0000 -75418.9877 0.0000 -75418.9877 -75418.9877 0.0000 -4614.8717 -4621.5336 329585.6008 -4614.8717 -4621.5336 PRESSURE: 1179 -4684.57 -140.007 -95.9489 -140.007 -4766.82 55.3456 -95.9489 55.3456 -4377.75 GPRESSURE: 1179 -4697.64 -151.665 -101.775 -144.26 -4780.5 55.8675 -96.8249 55.0684 -4393.05 ENERGY: 1179 2502.8015 3598.0144 5654.8195 12.9249 -88777.5986 1588.3349 0.0000 0.0000 0.0000 -75420.7033 0.0000 -75420.7033 -75420.7033 0.0000 -4609.7104 -4623.7301 329585.6008 -4609.7104 -4623.7301 PRESSURE: 1180 -4677.89 -122.457 -102.042 -122.457 -4760.73 64.8979 -102.042 64.8979 -4396.17 GPRESSURE: 1180 -4686.5 -145.72 -107.564 -135.839 -4786.28 67.2156 -106.203 64.145 -4411.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2531.1636 3605.4452 5654.8821 14.3994 -88786.9108 1592.7845 0.0000 0.0000 0.0000 -75388.2360 0.0000 -75388.2360 -75388.2360 0.0000 -4611.5946 -4628.0022 329585.6008 -4611.5946 -4628.0022 LINE MINIMIZER BRACKET: DX 0.000747708 0.00149542 DU -1.71568 32.4674 DUDX -10294.8 5699.36 37678.4 PRESSURE: 1181 -4687.46 -143.17 -94.9419 -143.17 -4769.53 53.5894 -94.9419 53.5894 -4376.15 GPRESSURE: 1181 -4699.63 -152.751 -100.821 -145.789 -4779.37 53.8304 -95.2295 53.4374 -4389.74 ENERGY: 1181 2501.0942 3597.7730 5654.8660 12.7550 -88775.9148 1587.9951 0.0000 0.0000 0.0000 -75421.4314 0.0000 -75421.4314 -75421.4314 0.0000 -4611.0457 -4622.9138 329585.6008 -4611.0457 -4622.9138 LINE MINIMIZER BRACKET: DX 0.000481165 0.000266543 DU -2.44377 0.72809 DUDX -10294.8 -0.920314 5699.36 LINE MINIMIZER REDUCING GRADIENT FROM 26564.3 TO 26.5643 PRESSURE: 1182 -4697.01 -152.042 -92.6373 -152.042 -4764.48 46.3279 -92.6373 46.3279 -4376.31 GPRESSURE: 1182 -4706.75 -162.672 -94.4187 -157.624 -4780.33 46.6757 -89.0513 46.893 -4392.55 ENERGY: 1182 2496.4210 3592.5618 5654.3242 12.8752 -88779.7192 1589.0734 0.0000 0.0000 0.0000 -75434.4637 0.0000 -75434.4637 -75434.4637 0.0000 -4612.5988 -4626.5445 329585.6008 -4612.5988 -4626.5445 PRESSURE: 1183 -4710.41 -161.104 -90.4905 -161.104 -4762.98 38.9684 -90.4905 38.9684 -4380.33 GPRESSURE: 1183 -4713.91 -172.741 -88.1195 -169.618 -4781.09 39.4892 -82.9743 40.2894 -4395.46 ENERGY: 1183 2499.1374 3590.0920 5653.8643 13.0969 -88783.4770 1591.1101 0.0000 0.0000 0.0000 -75436.1763 0.0000 -75436.1763 -75436.1763 0.0000 -4617.9078 -4630.1514 329585.6008 -4617.9078 -4630.1514 PRESSURE: 1184 -4748.9 -179.734 -86.7218 -179.734 -4771.15 24.0515 -86.7218 24.0515 -4400.38 GPRESSURE: 1184 -4728.45 -193.254 -75.8496 -194.008 -4782.54 25.1305 -71.1613 27.0122 -4401.97 ENERGY: 1184 2526.7953 3593.3557 5653.2011 13.8329 -88791.1050 1598.0153 0.0000 0.0000 0.0000 -75405.9047 0.0000 -75405.9047 -75405.9047 0.0000 -4640.1439 -4637.6553 329585.6008 -4640.1439 -4637.6553 LINE MINIMIZER BRACKET: DX 0.000700363 0.00140073 DU -1.71264 30.2716 DUDX -10508 5537.39 37650.4 PRESSURE: 1185 -4705.32 -157.927 -91.1953 -157.927 -4763.09 41.5139 -91.1953 41.5139 -4378.5 GPRESSURE: 1185 -4711.41 -169.218 -90.2721 -165.428 -4780.84 41.9683 -85.0493 42.5696 -4394.44 ENERGY: 1185 2497.3576 3590.6384 5654.0144 13.0087 -88782.1769 1590.2959 0.0000 0.0000 0.0000 -75436.8619 0.0000 -75436.8619 -75436.8619 0.0000 -4615.6378 -4628.8990 329585.6008 -4615.6378 -4628.8990 LINE MINIMIZER BRACKET: DX 0.000457453 0.00024291 DU -2.39827 0.685625 DUDX -10508 -27.3108 5537.39 PRESSURE: 1186 -4705.81 -158.235 -91.1306 -158.235 -4763.07 41.2525 -91.1306 41.2525 -4378.68 GPRESSURE: 1186 -4711.67 -169.56 -90.0626 -165.837 -4780.87 41.7128 -84.8483 42.3343 -4394.56 ENERGY: 1186 2497.4956 3590.5689 5653.9989 13.0170 -88782.3156 1590.3721 0.0000 0.0000 0.0000 -75436.8630 0.0000 -75436.8630 -75436.8630 0.0000 -4615.8543 -4629.0343 329585.6008 -4615.8543 -4629.0343 LINE MINIMIZER BRACKET: DX 2.4291e-05 0.000218619 DU -0.00108858 0.686714 DUDX -27.3108 529.14 5537.39 PRESSURE: 1187 -4705.58 -158.091 -91.1565 -158.091 -4763.07 41.3734 -91.1565 41.3734 -4378.6 GPRESSURE: 1187 -4711.54 -169.401 -90.1552 -165.646 -4780.85 41.8316 -84.9365 42.4431 -4394.5 ENERGY: 1187 2497.4309 3590.6005 5654.0060 13.0132 -88782.2472 1590.3368 0.0000 0.0000 0.0000 -75436.8597 0.0000 -75436.8597 -75436.8597 0.0000 -4615.7487 -4628.9670 329585.6008 -4615.7487 -4628.9670 LINE MINIMIZER BRACKET: DX 1.11972e-05 0.000218619 DU -0.00328299 0.686714 DUDX 272.616 529.14 5537.39 PRESSURE: 1188 -4705.81 -158.235 -91.1306 -158.235 -4763.07 41.2525 -91.1306 41.2525 -4378.68 GPRESSURE: 1188 -4711.67 -169.56 -90.0626 -165.837 -4780.87 41.7128 -84.8483 42.3343 -4394.56 ENERGY: 1188 2497.4956 3590.5689 5653.9989 13.0170 -88782.3156 1590.3721 0.0000 0.0000 0.0000 -75436.8630 0.0000 -75436.8630 -75436.8630 0.0000 -4615.8543 -4629.0343 329585.6008 -4615.8543 -4629.0343 LINE MINIMIZER REDUCING GRADIENT FROM 24753 TO 24.753 PRESSURE: 1189 -4729.02 -150.114 -101.311 -150.114 -4785.95 46.4451 -101.311 46.4451 -4408.74 GPRESSURE: 1189 -4710.09 -160.678 -97.4768 -155.793 -4780.13 46.1789 -91.4331 46.0796 -4398.94 ENERGY: 1189 2500.4289 3587.5230 5653.3348 12.9595 -88794.5433 1592.8314 0.0000 0.0000 0.0000 -75447.4657 0.0000 -75447.4657 -75447.4657 0.0000 -4641.2357 -4629.7204 329585.6008 -4641.2357 -4629.7204 PRESSURE: 1190 -4755.81 -142.271 -111.604 -142.271 -4812.42 51.6783 -111.604 51.6783 -4443.14 GPRESSURE: 1190 -4708.76 -152.06 -104.915 -146.018 -4779.63 50.8032 -98.0817 49.9661 -4404.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2511.7911 3587.3370 5652.8118 12.9981 -88806.9212 1596.1076 0.0000 0.0000 0.0000 -75445.8757 0.0000 -75445.8757 -75445.8757 0.0000 -4670.4547 -4630.8771 329585.6008 -4670.4547 -4630.8771 LINE MINIMIZER BRACKET: DX 0.000679835 0.000679835 DU -10.6027 1.59001 DUDX -24753 -6657.07 11463.4 PRESSURE: 1191 -4738.5 -147.164 -105.121 -147.164 -4795.34 48.399 -105.121 48.399 -4420.99 GPRESSURE: 1191 -4709.55 -157.443 -100.239 -152.129 -4779.93 47.894 -93.8983 47.5234 -4400.82 ENERGY: 1191 2503.6491 3587.1213 5653.1246 12.9625 -88799.1131 1593.9488 0.0000 0.0000 0.0000 -75448.3067 0.0000 -75448.3067 -75448.3067 0.0000 -4651.6076 -4630.1018 329585.6008 -4651.6076 -4630.1018 LINE MINIMIZER BRACKET: DX 0.000251543 0.000428292 DU -0.841024 2.43103 DUDX -6657.07 44.3665 11463.4 PRESSURE: 1192 -4737.51 -147.464 -104.74 -147.464 -4794.37 48.2122 -104.74 48.2122 -4419.73 GPRESSURE: 1192 -4709.58 -157.772 -99.964 -152.5 -4779.94 47.7318 -93.6526 47.3874 -4400.62 ENERGY: 1192 2503.2752 3587.1439 5653.1447 12.9616 -88798.6467 1593.8321 0.0000 0.0000 0.0000 -75448.2893 0.0000 -75448.2893 -75448.2893 0.0000 -4650.5368 -4630.0505 329585.6008 -4650.5368 -4630.0505 LINE MINIMIZER BRACKET: DX 2.51543e-05 0.000428292 DU -0.0174623 2.43103 DUDX -625.948 44.3665 11463.4 PRESSURE: 1193 -4738.41 -147.193 -105.081 -147.193 -4795.25 48.3797 -105.081 48.3797 -4420.87 GPRESSURE: 1193 -4709.56 -157.475 -100.211 -152.166 -4779.94 47.8773 -93.8728 47.5093 -4400.8 ENERGY: 1193 2503.6112 3587.1234 5653.1266 12.9624 -88799.0713 1593.9371 0.0000 0.0000 0.0000 -75448.3106 0.0000 -75448.3106 -75448.3106 0.0000 -4651.5059 -4630.1022 329585.6008 -4651.5059 -4630.1022 LINE MINIMIZER BRACKET: DX 2.26389e-05 2.51543e-06 DU -0.0212767 0.00381438 DUDX -625.948 -22.6538 44.3665 LINE MINIMIZER REDUCING GRADIENT FROM 20730.6 TO 20.7306 PRESSURE: 1194 -4742.04 -149.657 -101.307 -149.657 -4800.29 49.1951 -101.307 49.1951 -4424.88 GPRESSURE: 1194 -4709.57 -158.707 -97.159 -153.039 -4778.69 48.571 -90.631 47.7327 -4398.02 ENERGY: 1194 2504.8285 3585.6523 5652.8664 12.7591 -88805.3907 1594.8751 0.0000 0.0000 0.0000 -75454.4093 0.0000 -75454.4093 -75454.4093 0.0000 -4655.7404 -4628.7572 329585.6008 -4655.7404 -4628.7572 PRESSURE: 1195 -4746.31 -152.179 -97.5061 -152.179 -4805.94 50.0747 -97.5061 50.0747 -4429.63 GPRESSURE: 1195 -4709.54 -159.982 -94.0806 -153.964 -4777.41 49.3416 -87.3653 48.0379 -4395.29 ENERGY: 1195 2507.6658 3584.7938 5652.6325 12.5930 -88811.6402 1595.9642 0.0000 0.0000 0.0000 -75457.9908 0.0000 -75457.9908 -75457.9908 0.0000 -4660.6258 -4627.4162 329585.6008 -4660.6258 -4627.4162 PRESSURE: 1196 -4757.17 -157.351 -90.1222 -157.351 -4819.3 51.8845 -90.1222 51.8845 -4441.35 GPRESSURE: 1196 -4709.86 -162.61 -88.1238 -155.923 -4775.05 50.9923 -81.0597 48.7485 -4390.08 ENERGY: 1196 2518.1969 3584.9158 5652.2448 12.3743 -88824.1486 1598.5936 0.0000 0.0000 0.0000 -75457.8234 0.0000 -75457.8234 -75457.8234 0.0000 -4672.6088 -4624.9963 329585.6008 -4672.6088 -4624.9963 LINE MINIMIZER BRACKET: DX 0.000350757 0.000701515 DU -3.58155 0.167482 DUDX -13757.9 -6786.66 7153.39 PRESSURE: 1197 -4751.16 -154.654 -93.9223 -154.654 -4812.05 50.9245 -93.9223 50.9245 -4434.89 GPRESSURE: 1197 -4709.63 -161.237 -91.1893 -154.891 -4776.24 50.1051 -84.2996 48.349 -4392.7 ENERGY: 1197 2511.9441 3584.5465 5652.4318 12.4684 -88817.6692 1597.1593 0.0000 0.0000 0.0000 -75459.1191 0.0000 -75459.1191 -75459.1191 0.0000 -4666.0321 -4626.1910 329585.6008 -4666.0321 -4626.1910 LINE MINIMIZER BRACKET: DX 0.000338838 0.000362677 DU -1.12823 1.29572 DUDX -6786.66 -53.5111 7153.39 PRESSURE: 1198 -4751.75 -154.919 -93.5433 -154.919 -4812.75 51.0161 -93.5433 51.0161 -4435.52 GPRESSURE: 1198 -4709.67 -161.37 -90.8839 -154.991 -4776.12 50.1881 -83.9767 48.3841 -4392.46 ENERGY: 1198 2512.4915 3584.5539 5652.4118 12.4572 -88818.3325 1597.2955 0.0000 0.0000 0.0000 -75459.1226 0.0000 -75459.1226 -75459.1226 0.0000 -4666.6725 -4626.0859 329585.6008 -4666.6725 -4626.0859 LINE MINIMIZER BRACKET: DX 3.62677e-05 0.000326409 DU -0.00351055 1.29923 DUDX -53.5111 667.198 7153.39 PRESSURE: 1199 -4751.49 -154.809 -93.7155 -154.809 -4812.44 50.9756 -93.7155 50.9756 -4435.24 GPRESSURE: 1199 -4709.66 -161.318 -91.024 -154.953 -4776.18 50.1516 -84.1247 48.368 -4392.56 ENERGY: 1199 2512.2504 3584.5499 5652.4205 12.4620 -88818.0429 1597.2358 0.0000 0.0000 0.0000 -75459.1243 0.0000 -75459.1243 -75459.1243 0.0000 -4666.3919 -4626.1316 329585.6008 -4666.3919 -4626.1316 LINE MINIMIZER BRACKET: DX 2.04314e-05 1.58363e-05 DU -0.00519907 0.00168852 DUDX -53.5111 352.536 667.198 PRESSURE: 1200 -4751.39 -154.76 -93.7713 -154.76 -4812.32 50.9633 -93.7713 50.9633 -4435.13 GPRESSURE: 1200 -4709.64 -161.29 -91.0678 -154.931 -4776.19 50.1406 -84.1712 48.3653 -4392.6 TIMING: 1200 CPU: 12.7436, 0.00997756/step Wall: 12.7436, 0.00997756/step, 0.00776032 hours remaining, 3676.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 2512.1609 3584.5487 5652.4238 12.4639 -88817.9296 1597.2135 0.0000 0.0000 0.0000 -75459.1189 0.0000 -75459.1189 -75459.1189 0.0000 -4666.2817 -4626.1436 329585.6008 -4666.2817 -4626.1436 LINE MINIMIZER BRACKET: DX 5.93309e-06 1.58363e-05 DU -0.00536966 0.00168852 DUDX 234.626 352.536 667.198 PRESSURE: 1201 -4751.49 -154.809 -93.7155 -154.809 -4812.44 50.9756 -93.7155 50.9756 -4435.24 GPRESSURE: 1201 -4709.66 -161.318 -91.0239 -154.953 -4776.18 50.1516 -84.1247 48.368 -4392.56 ENERGY: 1201 2512.2504 3584.5499 5652.4205 12.4620 -88818.0429 1597.2358 0.0000 0.0000 0.0000 -75459.1243 0.0000 -75459.1243 -75459.1243 0.0000 -4666.3919 -4626.1316 329585.6008 -4666.3919 -4626.1316 LINE MINIMIZER REDUCING GRADIENT FROM 18612.6 TO 18.6126 PRESSURE: 1202 -4741.54 -155.038 -94.5525 -155.038 -4802.17 47.4466 -94.5525 47.4466 -4427.17 GPRESSURE: 1202 -4710.51 -160.011 -92.7442 -155.069 -4776.08 47.0468 -84.9644 45.5638 -4393.48 ENERGY: 1202 2509.5586 3583.0795 5652.2165 12.3301 -88819.2601 1597.5540 0.0000 0.0000 0.0000 -75464.5214 0.0000 -75464.5214 -75464.5214 0.0000 -4656.9599 -4626.6924 329585.6008 -4656.9599 -4626.6924 PRESSURE: 1203 -4732.29 -155.251 -95.3896 -155.251 -4792.62 43.9537 -95.3896 43.9537 -4419.68 GPRESSURE: 1203 -4711.5 -158.696 -94.4505 -155.185 -4776.19 43.9965 -85.792 42.8046 -4394.44 ENERGY: 1203 2508.0522 3582.0589 5652.0316 12.2312 -88820.5448 1598.0010 0.0000 0.0000 0.0000 -75468.1699 0.0000 -75468.1699 -75468.1699 0.0000 -4648.1970 -4627.3759 329585.6008 -4648.1970 -4627.3759 PRESSURE: 1204 -4715.65 -155.889 -97.1307 -155.889 -4775.19 36.9868 -97.1307 36.9868 -4406.36 GPRESSURE: 1204 -4713.67 -156.297 -97.8825 -155.638 -4776.45 37.9617 -87.4524 37.3334 -4396.37 ENERGY: 1204 2508.5916 3581.3668 5651.7190 12.1329 -88823.0755 1599.2775 0.0000 0.0000 0.0000 -75469.9877 0.0000 -75469.9877 -75469.9877 0.0000 -4632.3982 -4628.8285 329585.6008 -4632.3982 -4628.8285 PRESSURE: 1205 -4690.27 -157.451 -100.891 -157.451 -4747.31 23.5325 -100.891 23.5325 -4386.29 GPRESSURE: 1205 -4719.17 -151.876 -104.827 -156.9 -4777.52 26.5549 -90.8801 26.9696 -4400.25 ENERGY: 1205 2523.8599 3585.3806 5651.3208 12.3327 -88828.1793 1603.3393 0.0000 0.0000 0.0000 -75451.9461 0.0000 -75451.9461 -75451.9461 0.0000 -4607.9580 -4632.3147 329585.6008 -4607.9580 -4632.3147 LINE MINIMIZER BRACKET: DX 0.000679288 0.00135858 DU -1.81773 18.0415 DUDX -7953.16 2684.71 23910.6 PRESSURE: 1206 -4719.55 -155.714 -96.6685 -155.714 -4779.33 38.7446 -96.6685 38.7446 -4409.43 GPRESSURE: 1206 -4713.06 -156.88 -97.0029 -155.507 -4776.36 39.4806 -87.0199 38.7142 -4395.83 ENERGY: 1206 2508.0122 3581.3712 5651.7902 12.1451 -88822.4137 1598.9102 0.0000 0.0000 0.0000 -75470.1848 0.0000 -75470.1848 -75470.1848 0.0000 -4636.0995 -4628.4152 329585.6008 -4636.0995 -4628.4152 LINE MINIMIZER BRACKET: DX 0.000509188 0.0001701 DU -2.01484 0.197109 DUDX -7953.16 22.6303 2684.71 PRESSURE: 1207 -4720.73 -155.654 -96.5451 -155.654 -4780.59 39.2629 -96.5451 39.2629 -4410.39 GPRESSURE: 1207 -4712.87 -157.047 -96.7538 -155.46 -4776.33 39.9285 -86.9025 39.1197 -4395.68 ENERGY: 1207 2507.8965 3581.3945 5651.8124 12.1504 -88822.2172 1598.8064 0.0000 0.0000 0.0000 -75470.1570 0.0000 -75470.1570 -75470.1570 0.0000 -4637.2381 -4628.2954 329585.6008 -4637.2381 -4628.2954 LINE MINIMIZER BRACKET: DX 5.09188e-05 0.0001701 DU -0.0277859 0.197109 DUDX -774.492 22.6303 2684.71 PRESSURE: 1208 -4719.66 -155.71 -96.6583 -155.71 -4779.46 38.7956 -96.6583 38.7956 -4409.53 GPRESSURE: 1208 -4713.04 -156.899 -96.9803 -155.504 -4776.36 39.5243 -87.0104 38.7544 -4395.82 ENERGY: 1208 2507.9995 3581.3731 5651.7924 12.1456 -88822.3968 1598.8997 0.0000 0.0000 0.0000 -75470.1866 0.0000 -75470.1866 -75470.1866 0.0000 -4636.2159 -4628.4063 329585.6008 -4636.2159 -4628.4063 LINE MINIMIZER BRACKET: DX 4.58269e-05 5.09188e-06 DU -0.029583 0.00179705 DUDX -774.492 -57.0753 22.6303 PRESSURE: 1209 -4719.65 -155.711 -96.6596 -155.711 -4779.44 38.7904 -96.6596 38.7904 -4409.52 GPRESSURE: 1209 -4713.05 -156.897 -96.9829 -155.505 -4776.36 39.5199 -87.0116 38.7503 -4395.82 ENERGY: 1209 2508.0007 3581.3729 5651.7921 12.1456 -88822.3987 1598.9007 0.0000 0.0000 0.0000 -75470.1866 0.0000 -75470.1866 -75470.1866 0.0000 -4636.2045 -4628.4074 329585.6008 -4636.2045 -4628.4074 LINE MINIMIZER BRACKET: DX 5.09188e-07 4.58269e-06 DU -1.23587e-05 0.0018094 DUDX -57.0753 -49.1045 22.6303 PRESSURE: 1210 -4719.64 -155.711 -96.6613 -155.711 -4779.43 38.7858 -96.6613 38.7858 -4409.51 GPRESSURE: 1210 -4713.05 -156.896 -96.9856 -155.505 -4776.36 39.5158 -87.0133 38.7467 -4395.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2508.0019 3581.3727 5651.7920 12.1455 -88822.3999 1598.9017 0.0000 0.0000 0.0000 -75470.1861 0.0000 -75470.1861 -75470.1861 0.0000 -4636.1936 -4628.4078 329585.6008 -4636.1936 -4628.4078 LINE MINIMIZER BRACKET: DX 5.09188e-07 4.58269e-07 DU -1.23587e-05 0.000498039 DUDX -57.0753 -49.1045 -41.933 PRESSURE: 1211 -4719.65 -155.711 -96.6596 -155.711 -4779.44 38.7904 -96.6596 38.7904 -4409.52 GPRESSURE: 1211 -4713.05 -156.897 -96.9829 -155.505 -4776.36 39.5199 -87.0116 38.7503 -4395.82 ENERGY: 1211 2508.0007 3581.3729 5651.7921 12.1456 -88822.3987 1598.9007 0.0000 0.0000 0.0000 -75470.1866 0.0000 -75470.1866 -75470.1866 0.0000 -4636.2045 -4628.4074 329585.6008 -4636.2045 -4628.4074 LINE MINIMIZER REDUCING GRADIENT FROM 19132.3 TO 19.1323 PRESSURE: 1212 -4705.75 -158.894 -97.6373 -158.894 -4764.86 38.5233 -97.6373 38.5233 -4393.02 GPRESSURE: 1212 -4711.33 -156.927 -98.9483 -156.944 -4775.31 40.4731 -87.6683 40.6098 -4390.28 ENERGY: 1212 2502.7919 3581.0598 5651.5004 11.9615 -88826.9824 1601.0067 0.0000 0.0000 0.0000 -75478.6620 0.0000 -75478.6620 -75478.6620 0.0000 -4621.2102 -4625.6418 329585.6008 -4621.2102 -4625.6418 PRESSURE: 1213 -4694.34 -162.015 -98.588 -162.015 -4752.5 38.4248 -98.588 38.4248 -4378.97 GPRESSURE: 1213 -4709.9 -156.936 -100.829 -158.354 -4774.36 41.6312 -88.2627 42.6587 -4384.99 ENERGY: 1213 2502.6915 3582.5918 5651.2702 11.8519 -88831.5178 1603.5832 0.0000 0.0000 0.0000 -75479.5292 0.0000 -75479.5292 -75479.5292 0.0000 -4608.6058 -4623.0825 329585.6008 -4608.6058 -4623.0825 PRESSURE: 1214 -4678.97 -168.3 -100.327 -168.3 -4734.65 38.3268 -100.327 38.3268 -4358.6 GPRESSURE: 1214 -4707.9 -157.116 -104.275 -161.33 -4772.96 44.1376 -89.172 46.932 -4375.47 ENERGY: 1214 2517.7816 3591.1978 5650.9941 11.8602 -88840.5847 1610.1405 0.0000 0.0000 0.0000 -75458.6105 0.0000 -75458.6105 -75458.6105 0.0000 -4590.7380 -4618.7741 329585.6008 -4590.7380 -4618.7741 LINE MINIMIZER BRACKET: DX 0.000637021 0.00127404 DU -0.867216 20.9187 DUDX -7266.64 4584.07 28254.9 PRESSURE: 1215 -4698.41 -160.827 -98.2407 -160.827 -4756.97 38.4129 -98.2407 38.4129 -4384.03 GPRESSURE: 1215 -4710.38 -156.944 -100.129 -157.822 -4774.68 41.1296 -88.0577 41.8152 -4386.93 ENERGY: 1215 2502.1257 3581.7826 5651.3517 11.8853 -88829.7367 1602.5344 0.0000 0.0000 0.0000 -75480.0571 0.0000 -75480.0571 -75480.0571 0.0000 -4613.1365 -4623.9968 329585.6008 -4613.1365 -4623.9968 LINE MINIMIZER BRACKET: DX 0.000391442 0.000245579 DU -1.39505 0.527829 DUDX -7266.64 16.8693 4584.07 LINE MINIMIZER REDUCING GRADIENT FROM 18002 TO 18.002 PRESSURE: 1216 -4705.62 -158.333 -96.7333 -158.333 -4762.71 40.5478 -96.7333 40.5478 -4375.6 GPRESSURE: 1216 -4709.26 -152.242 -100.108 -152.429 -4769.2 43.1155 -89.3876 45.3272 -4370.18 ENERGY: 1216 2502.4043 3583.5444 5651.0679 11.7950 -88840.9454 1604.3017 0.0000 0.0000 0.0000 -75487.8321 0.0000 -75487.8321 -75487.8321 0.0000 -4614.6455 -4616.2114 329585.6008 -4614.6455 -4616.2114 PRESSURE: 1217 -4715.11 -155.856 -95.3123 -155.856 -4770.71 42.5587 -95.3123 42.5587 -4369.74 GPRESSURE: 1217 -4708.31 -147.567 -100.113 -147.074 -4763.88 45.0292 -90.7312 48.7503 -4353.89 ENERGY: 1217 2507.3890 3586.9735 5650.8545 11.7933 -88852.1968 1606.5217 0.0000 0.0000 0.0000 -75488.6647 0.0000 -75488.6647 -75488.6647 0.0000 -4618.5191 -4608.6919 329585.6008 -4618.5191 -4608.6919 PRESSURE: 1218 -4740.63 -150.892 -92.8537 -150.892 -4793.71 46.6366 -92.8537 46.6366 -4364.88 GPRESSURE: 1218 -4706.64 -138.251 -100.328 -136.374 -4753.98 49.0379 -93.5625 55.7155 -4321.86 ENERGY: 1218 2531.4984 3598.8364 5650.6382 12.0599 -88874.5792 1612.3104 0.0000 0.0000 0.0000 -75469.2360 0.0000 -75469.2360 -75469.2360 0.0000 -4633.0747 -4594.1594 329585.6008 -4633.0747 -4594.1594 LINE MINIMIZER BRACKET: DX 0.000624845 0.00124969 DU -0.832618 19.4287 DUDX -6855.11 4296.68 26624.7 PRESSURE: 1219 -4711.28 -156.791 -95.8542 -156.791 -4767.42 41.7781 -95.8542 41.7781 -4371.68 GPRESSURE: 1219 -4708.71 -149.34 -100.119 -149.106 -4765.92 44.2789 -90.2259 47.4287 -4360.05 ENERGY: 1219 2504.9311 3585.4680 5650.9277 11.7834 -88847.9262 1605.6212 0.0000 0.0000 0.0000 -75489.1948 0.0000 -75489.1948 -75489.1948 0.0000 -4616.7950 -4611.5635 329585.6008 -4616.7950 -4611.5635 LINE MINIMIZER BRACKET: DX 0.000386378 0.000238467 DU -1.36269 0.530076 DUDX -6855.11 39.863 4296.68 PRESSURE: 1220 -4710.66 -156.953 -95.9241 -156.953 -4766.92 41.6612 -95.9241 41.6612 -4372.02 GPRESSURE: 1220 -4708.75 -149.636 -100.101 -149.446 -4766.25 44.1695 -90.1236 47.2227 -4361.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2504.5974 3585.2470 5650.9405 11.7831 -88847.2220 1605.4815 0.0000 0.0000 0.0000 -75489.1726 0.0000 -75489.1726 -75489.1726 0.0000 -4616.5331 -4612.0175 329585.6008 -4616.5331 -4612.0175 LINE MINIMIZER BRACKET: DX 3.86378e-05 0.000238467 DU -0.0221432 0.530076 DUDX -649.75 39.863 4296.68 PRESSURE: 1221 -4711.22 -156.805 -95.8559 -156.805 -4767.37 41.7636 -95.8559 41.7636 -4371.71 GPRESSURE: 1221 -4708.72 -149.367 -100.112 -149.137 -4765.96 44.2648 -90.2105 47.4057 -4360.15 ENERGY: 1221 2504.8969 3585.4456 5650.9290 11.7834 -88847.8560 1605.6071 0.0000 0.0000 0.0000 -75489.1940 0.0000 -75489.1940 -75489.1940 0.0000 -4616.7687 -4611.6093 329585.6008 -4616.7687 -4611.6093 LINE MINIMIZER BRACKET: DX 3.86378e-06 0.000238467 DU -0.000731006 0.530076 DUDX -29.1102 39.863 4296.68 PRESSURE: 1222 -4711.28 -156.792 -95.8529 -156.792 -4767.42 41.7786 -95.8529 41.7786 -4371.68 GPRESSURE: 1222 -4708.71 -149.342 -100.117 -149.109 -4765.93 44.2794 -90.2231 47.4282 -4360.06 ENERGY: 1222 2504.9276 3585.4658 5650.9278 11.7834 -88847.9186 1605.6198 0.0000 0.0000 0.0000 -75489.1942 0.0000 -75489.1942 -75489.1942 0.0000 -4616.7917 -4611.5675 329585.6008 -4616.7917 -4611.5675 LINE MINIMIZER BRACKET: DX 3.86378e-07 0.000238467 DU -0.000590057 0.530076 DUDX 32.9719 39.863 4296.68 PRESSURE: 1223 -4711.28 -156.791 -95.8542 -156.791 -4767.42 41.7781 -95.8542 41.7781 -4371.68 GPRESSURE: 1223 -4708.71 -149.34 -100.119 -149.106 -4765.92 44.2789 -90.2259 47.4287 -4360.05 ENERGY: 1223 2504.9311 3585.4680 5650.9277 11.7834 -88847.9262 1605.6212 0.0000 0.0000 0.0000 -75489.1948 0.0000 -75489.1948 -75489.1948 0.0000 -4616.7950 -4611.5635 329585.6008 -4616.7950 -4611.5635 LINE MINIMIZER REDUCING GRADIENT FROM 15013 TO 15.013 PRESSURE: 1224 -4717.12 -161.613 -94.9142 -161.613 -4779.79 45.9623 -94.9142 45.9623 -4381.08 GPRESSURE: 1224 -4711.61 -156.349 -97.1778 -155.128 -4768.95 46.1994 -90.2016 50.138 -4362.7 ENERGY: 1224 2506.5506 3587.4792 5650.5334 11.9551 -88859.9701 1607.2292 0.0000 0.0000 0.0000 -75496.2225 0.0000 -75496.2225 -75496.2225 0.0000 -4625.9950 -4614.4214 329585.6008 -4625.9950 -4614.4214 PRESSURE: 1225 -4724.93 -166.273 -94.0853 -166.273 -4793.98 50.4903 -94.0853 50.4903 -4392.35 GPRESSURE: 1225 -4714.74 -163.224 -94.3133 -161.017 -4772.05 48.502 -90.2443 53.2358 -4365.49 ENERGY: 1225 2511.4655 3590.9173 5650.2039 12.2377 -88872.0465 1609.2060 0.0000 0.0000 0.0000 -75498.0161 0.0000 -75498.0161 -75498.0161 0.0000 -4637.0857 -4617.4283 329585.6008 -4637.0857 -4617.4283 PRESSURE: 1226 -4746.77 -175.575 -92.8756 -175.575 -4827.88 60.1038 -92.8756 60.1038 -4420.99 GPRESSURE: 1226 -4722.03 -177.007 -88.9251 -172.838 -4778.47 53.7904 -90.66 60.1144 -4371.99 ENERGY: 1226 2531.1823 3602.0712 5649.7380 13.1356 -88896.5183 1614.2528 0.0000 0.0000 0.0000 -75486.1384 0.0000 -75486.1384 -75486.1384 0.0000 -4665.2122 -4624.1661 329585.6008 -4665.2122 -4624.1661 LINE MINIMIZER BRACKET: DX 0.000645688 0.00129138 DU -1.79357 11.8777 DUDX -6920.74 1163.37 17315.6 PRESSURE: 1227 -4723.66 -165.606 -94.1976 -165.606 -4791.78 49.8135 -94.1976 49.8135 -4390.59 GPRESSURE: 1227 -4714.28 -162.229 -94.7285 -160.166 -4771.6 48.1508 -90.2286 52.7669 -4365.09 ENERGY: 1227 2510.5328 3590.3201 5650.2485 12.1890 -88870.2757 1608.8912 0.0000 0.0000 0.0000 -75498.0941 0.0000 -75498.0941 -75498.0941 0.0000 -4635.3457 -4616.9906 329585.6008 -4635.3457 -4616.9906 LINE MINIMIZER BRACKET: DX 0.000550389 9.52989e-05 DU -1.87155 0.07798 DUDX -6920.74 -29.3405 1163.37 PRESSURE: 1228 -4723.79 -165.681 -94.1883 -165.681 -4792 49.8787 -94.1883 49.8787 -4390.77 GPRESSURE: 1228 -4714.32 -162.336 -94.6885 -160.259 -4771.64 48.183 -90.2324 52.811 -4365.14 ENERGY: 1228 2510.6228 3590.3784 5650.2440 12.1938 -88870.4517 1608.9223 0.0000 0.0000 0.0000 -75498.0904 0.0000 -75498.0904 -75498.0904 0.0000 -4635.5167 -4617.0329 329585.6008 -4635.5167 -4617.0329 LINE MINIMIZER BRACKET: DX 0.000550389 9.52989e-06 DU -1.87155 0.0037164 DUDX -6920.74 -29.3405 89.9365 PRESSURE: 1229 -4723.67 -165.615 -94.1963 -165.615 -4791.8 49.8196 -94.1963 49.8196 -4390.61 GPRESSURE: 1229 -4714.28 -162.241 -94.7239 -160.176 -4771.6 48.1535 -90.2286 52.7709 -4365.1 ENERGY: 1229 2510.5418 3590.3259 5650.2480 12.1895 -88870.2918 1608.8943 0.0000 0.0000 0.0000 -75498.0923 0.0000 -75498.0923 -75498.0923 0.0000 -4635.3611 -4616.9931 329585.6008 -4635.3611 -4616.9931 LINE MINIMIZER BRACKET: DX 0.000550389 9.52989e-07 DU -1.87155 0.00181293 DUDX -6920.74 -29.3405 -17.4125 PRESSURE: 1230 -4723.66 -165.606 -94.1976 -165.606 -4791.78 49.8135 -94.1976 49.8135 -4390.59 GPRESSURE: 1230 -4714.28 -162.229 -94.7285 -160.166 -4771.6 48.1508 -90.2286 52.7669 -4365.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2510.5328 3590.3201 5650.2485 12.1890 -88870.2757 1608.8912 0.0000 0.0000 0.0000 -75498.0941 0.0000 -75498.0941 -75498.0941 0.0000 -4635.3457 -4616.9906 329585.6008 -4635.3457 -4616.9906 LINE MINIMIZER REDUCING GRADIENT FROM 14806.5 TO 14.8065 PRESSURE: 1231 -4717.94 -159.195 -94.3431 -159.195 -4787.68 50.1589 -94.3431 50.1589 -4383.72 GPRESSURE: 1231 -4720.56 -158.025 -94.107 -155.269 -4777.59 49.0834 -90.5937 53.2279 -4370.94 ENERGY: 1231 2506.0274 3590.6924 5649.7370 12.3763 -88874.6037 1611.0268 0.0000 0.0000 0.0000 -75504.7438 0.0000 -75504.7438 -75504.7438 0.0000 -4629.7805 -4623.0285 329585.6008 -4629.7805 -4623.0285 PRESSURE: 1232 -4714.03 -152.761 -94.5608 -152.761 -4785.29 50.3742 -94.5608 50.3742 -4378.8 GPRESSURE: 1232 -4727.04 -153.82 -93.5238 -150.387 -4783.69 49.9138 -90.9951 53.5869 -4377.11 ENERGY: 1232 2504.7493 3592.2491 5649.2733 12.6216 -88879.0084 1613.4706 0.0000 0.0000 0.0000 -75506.6445 0.0000 -75506.6445 -75506.6445 0.0000 -4626.0424 -4629.2813 329585.6008 -4626.0424 -4629.2813 PRESSURE: 1233 -4711.84 -139.48 -95.1814 -139.48 -4785.53 50.7625 -95.1814 50.7625 -4374.41 GPRESSURE: 1233 -4740.8 -145.091 -92.4033 -140.289 -4796.11 51.6019 -91.9035 54.3502 -4390.03 ENERGY: 1233 2511.8904 3598.9134 5648.4895 13.2847 -88887.9466 1619.2780 0.0000 0.0000 0.0000 -75496.0905 0.0000 -75496.0905 -75496.0905 0.0000 -4623.9306 -4642.3146 329585.6008 -4623.9306 -4642.3146 LINE MINIMIZER BRACKET: DX 0.000611741 0.00122348 DU -1.90076 10.554 DUDX -6984.56 839.359 16497.2 PRESSURE: 1234 -4714.36 -153.455 -94.5502 -153.455 -4785.47 50.3624 -94.5502 50.3624 -4379.24 GPRESSURE: 1234 -4726.34 -154.277 -93.5996 -150.916 -4783.05 49.8369 -90.9678 53.559 -4376.44 ENERGY: 1234 2504.7317 3592.0273 5649.3204 12.5928 -88878.5398 1613.1961 0.0000 0.0000 0.0000 -75506.6715 0.0000 -75506.6715 -75506.6715 0.0000 -4626.3571 -4628.6097 329585.6008 -4626.3571 -4628.6097 LINE MINIMIZER BRACKET: DX 0.000546687 6.50541e-05 DU -1.92769 0.0269314 DUDX -6984.56 7.20934 839.359 LINE MINIMIZER REDUCING GRADIENT FROM 13189.9 TO 13.1899 PRESSURE: 1235 -4711.92 -152.937 -95.8058 -152.937 -4780.23 52.1369 -95.8058 52.1369 -4363.66 GPRESSURE: 1235 -4726.99 -154.522 -96.5396 -150.547 -4784.89 52.2083 -95.0274 55.5294 -4369.92 ENERGY: 1235 2500.2605 3591.0389 5648.8327 12.4891 -88881.0362 1615.6100 0.0000 0.0000 0.0000 -75512.8050 0.0000 -75512.8050 -75512.8050 0.0000 -4618.6038 -4627.2671 329585.6008 -4618.6038 -4627.2671 PRESSURE: 1236 -4710.92 -152.385 -97.1769 -152.385 -4776.34 53.8186 -97.1769 53.8186 -4349.56 GPRESSURE: 1236 -4727.71 -154.749 -99.5608 -150.163 -4786.71 54.5291 -99.1766 57.4533 -4363.53 ENERGY: 1236 2498.4908 3591.1239 5648.4032 12.4619 -88883.5032 1618.2955 0.0000 0.0000 0.0000 -75514.7280 0.0000 -75514.7280 -75514.7280 0.0000 -4612.2720 -4625.9820 329585.6008 -4612.2720 -4625.9820 PRESSURE: 1237 -4713.35 -151.254 -100.272 -151.254 -4773.25 57.0729 -100.272 57.0729 -4325.81 GPRESSURE: 1237 -4729.47 -155.204 -105.84 -149.397 -4790.9 59.1907 -107.723 61.3066 -4351.18 ENERGY: 1237 2503.0491 3594.5159 5647.7177 12.6307 -88888.5688 1624.4771 0.0000 0.0000 0.0000 -75506.1783 0.0000 -75506.1783 -75506.1783 0.0000 -4604.1354 -4623.8500 329585.6008 -4604.1354 -4623.8500 LINE MINIMIZER BRACKET: DX 0.000616386 0.00123277 DU -1.92304 8.5497 DUDX -6481.04 221.075 13608.3 PRESSURE: 1238 -4710.99 -152.445 -97.0386 -152.445 -4776.68 53.6395 -97.0386 53.6395 -4350.88 GPRESSURE: 1238 -4727.66 -154.731 -99.2585 -150.206 -4786.54 54.2831 -98.761 57.2489 -4364.14 ENERGY: 1238 2498.5463 3591.0671 5648.4435 12.4612 -88883.2650 1618.0147 0.0000 0.0000 0.0000 -75514.7323 0.0000 -75514.7323 -75514.7323 0.0000 -4612.8496 -4626.1162 329585.6008 -4612.8496 -4626.1162 LINE MINIMIZER BRACKET: DX 0.000554748 6.16386e-05 DU -1.92729 0.00425223 DUDX -6481.04 -448.954 221.075 PRESSURE: 1239 -4710.95 -152.426 -97.0982 -152.426 -4776.52 53.7218 -97.0982 53.7218 -4350.3 GPRESSURE: 1239 -4727.68 -154.746 -99.3901 -150.195 -4786.61 54.3948 -98.941 57.3427 -4363.87 ENERGY: 1239 2498.5189 3591.0904 5648.4259 12.4614 -88883.3617 1618.1361 0.0000 0.0000 0.0000 -75514.7290 0.0000 -75514.7290 -75514.7290 0.0000 -4612.5898 -4626.0504 329585.6008 -4612.5898 -4626.0504 LINE MINIMIZER BRACKET: DX 0.000554748 2.67144e-05 DU -1.92729 0.0032205 DUDX -6481.04 -448.954 -158.569 PRESSURE: 1240 -4710.99 -152.445 -97.0386 -152.445 -4776.68 53.6395 -97.0386 53.6395 -4350.88 GPRESSURE: 1240 -4727.66 -154.731 -99.2585 -150.206 -4786.54 54.2831 -98.761 57.2489 -4364.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2498.5463 3591.0671 5648.4435 12.4612 -88883.2650 1618.0147 0.0000 0.0000 0.0000 -75514.7323 0.0000 -75514.7323 -75514.7323 0.0000 -4612.8496 -4626.1162 329585.6008 -4612.8496 -4626.1162 LINE MINIMIZER REDUCING GRADIENT FROM 11901.9 TO 11.9019 PRESSURE: 1241 -4718.42 -147.489 -102.689 -147.489 -4782.94 51.7429 -102.689 51.7429 -4369.95 GPRESSURE: 1241 -4723.81 -150.376 -105.001 -145.337 -4782.31 50.2729 -105.394 53.2445 -4370.74 ENERGY: 1241 2500.1208 3590.5059 5648.0569 12.4139 -88891.9629 1620.4430 0.0000 0.0000 0.0000 -75520.4223 0.0000 -75520.4223 -75520.4223 0.0000 -4623.7682 -4625.6225 329585.6008 -4623.7682 -4625.6225 PRESSURE: 1242 -4727.11 -142.484 -108.358 -142.484 -4790.55 49.8732 -108.358 49.8732 -4390.27 GPRESSURE: 1242 -4720.14 -145.995 -110.765 -140.452 -4778.33 46.2518 -112.047 49.2354 -4377.51 ENERGY: 1242 2503.8610 3590.8289 5647.7289 12.4388 -88900.7518 1623.0959 0.0000 0.0000 0.0000 -75522.7984 0.0000 -75522.7984 -75522.7984 0.0000 -4635.9755 -4625.3247 329585.6008 -4635.9755 -4625.3247 PRESSURE: 1243 -4748.09 -132.292 -119.84 -132.292 -4809.28 46.2627 -119.84 46.2627 -4434.45 GPRESSURE: 1243 -4713.12 -137.11 -122.474 -130.598 -4770.54 38.2338 -125.502 41.2694 -4391.36 ENERGY: 1243 2517.8556 3594.1236 5647.2551 12.7107 -88918.3322 1629.0738 0.0000 0.0000 0.0000 -75517.3134 0.0000 -75517.3134 -75517.3134 0.0000 -4663.9399 -4625.0057 329585.6008 -4663.9399 -4625.0057 LINE MINIMIZER BRACKET: DX 0.000621031 0.00124206 DU -2.37604 5.48492 DUDX -6492.84 -1074.51 9792.91 PRESSURE: 1244 -4728.96 -141.489 -109.514 -141.489 -4792.21 49.518 -109.514 49.518 -4394.42 GPRESSURE: 1244 -4719.39 -145.128 -111.942 -139.484 -4777.53 45.4584 -113.401 48.4487 -4378.82 ENERGY: 1244 2504.8693 3590.9995 5647.6704 12.4526 -88902.4856 1623.6534 0.0000 0.0000 0.0000 -75522.8405 0.0000 -75522.8405 -75522.8405 0.0000 -4638.5306 -4625.2485 329585.6008 -4638.5306 -4625.2485 LINE MINIMIZER BRACKET: DX 0.000124206 0.00111786 DU -0.0421229 5.52705 DUDX -1074.51 10.3586 9792.91 LINE MINIMIZER REDUCING GRADIENT FROM 15299.3 TO 15.2993 PRESSURE: 1245 -4737.56 -145.117 -106.993 -145.117 -4800.02 52.3282 -106.993 52.3282 -4388.83 GPRESSURE: 1245 -4721.57 -149.252 -109.85 -143.247 -4780.72 47.7335 -111.884 51.7458 -4370.29 ENERGY: 1245 2507.5438 3590.0754 5647.3318 12.3547 -88912.5703 1626.6240 0.0000 0.0000 0.0000 -75528.6406 0.0000 -75528.6406 -75528.6406 0.0000 -4642.1371 -4624.1911 329585.6008 -4642.1371 -4624.1911 PRESSURE: 1246 -4747.72 -148.583 -104.551 -148.583 -4809.25 55.1299 -104.551 55.1299 -4384.74 GPRESSURE: 1246 -4723.97 -153.227 -107.833 -146.881 -4783.97 50.0112 -110.436 55.047 -4362.01 ENERGY: 1246 2513.0221 3590.2152 5647.0433 12.3037 -88922.6663 1629.8551 0.0000 0.0000 0.0000 -75530.2268 0.0000 -75530.2268 -75530.2268 0.0000 -4647.2357 -4623.3156 329585.6008 -4647.2357 -4623.3156 PRESSURE: 1247 -4772.99 -155.156 -99.8578 -155.156 -4832.62 60.7007 -99.8578 60.7007 -4381 GPRESSURE: 1247 -4729.72 -160.855 -103.962 -153.86 -4791.38 54.5679 -107.697 61.6537 -4346.13 ENERGY: 1247 2532.3993 3593.6817 5646.6162 12.3380 -88943.1426 1637.0980 0.0000 0.0000 0.0000 -75521.0094 0.0000 -75521.0094 -75521.0094 0.0000 -4662.2032 -4622.4116 329585.6008 -4662.2032 -4622.4116 LINE MINIMIZER BRACKET: DX 0.000514952 0.0010299 DU -1.58625 9.21743 DUDX -7183.49 930.922 17160.2 PRESSURE: 1248 -4746.45 -148.19 -104.801 -148.19 -4808.08 54.7819 -104.801 54.7819 -4385.14 GPRESSURE: 1248 -4723.66 -152.776 -108.036 -146.469 -4783.57 49.7227 -110.573 54.6412 -4362.96 ENERGY: 1248 2512.2425 3590.1444 5647.0742 12.3073 -88921.4827 1629.4669 0.0000 0.0000 0.0000 -75530.2474 0.0000 -75530.2474 -75530.2474 0.0000 -4646.5541 -4623.3949 329585.6008 -4646.5541 -4623.3949 LINE MINIMIZER BRACKET: DX 0.000455198 5.97536e-05 DU -1.60679 0.020541 DUDX -7183.49 -10.4405 930.922 LINE MINIMIZER REDUCING GRADIENT FROM 14065.6 TO 14.0656 PRESSURE: 1249 -4735.79 -147.77 -106.744 -147.77 -4789.44 51.3838 -106.744 51.3838 -4372.38 GPRESSURE: 1249 -4721.35 -152.736 -108.068 -145.828 -4777.24 48.1625 -112.183 52.9012 -4359.22 ENERGY: 1249 2509.9148 3587.7156 5646.8561 12.1901 -88925.2147 1632.5134 0.0000 0.0000 0.0000 -75536.0247 0.0000 -75536.0247 -75536.0247 0.0000 -4632.5356 -4619.2693 329585.6008 -4632.5356 -4619.2693 PRESSURE: 1250 -4726.63 -147.372 -108.578 -147.372 -4772.36 47.9366 -108.578 47.9366 -4360.89 GPRESSURE: 1250 -4719.28 -152.728 -108.021 -145.216 -4771.2 46.576 -113.699 51.1326 -4355.56 TIMING: 1250 CPU: 13.2434, 0.0099961/step Wall: 13.2434, 0.0099961/step, 0.00763591 hours remaining, 3682.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 2509.8487 3586.1289 5646.6867 12.1392 -88929.0640 1635.8003 0.0000 0.0000 0.0000 -75538.4602 0.0000 -75538.4602 -75538.4602 0.0000 -4619.9595 -4615.3480 329585.6008 -4619.9595 -4615.3480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 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 0.005 seconds, 3682.043 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, 3682.043 MB of memory in use PRESSURE: 1251 -4712.21 -146.717 -112.245 -146.717 -4742.16 40.9687 -112.245 40.9687 -4341.5 GPRESSURE: 1251 -4715.26 -152.865 -107.981 -144.188 -4759.29 43.3751 -116.784 47.574 -4348.24 ENERGY: 1251 2516.4988 3585.4835 5646.4923 12.2376 -88936.6771 1643.0954 0.0000 0.0000 0.0000 -75532.8695 0.0000 -75532.8695 -75532.8695 0.0000 -4598.6212 -4607.5953 329585.6008 -4598.6212 -4607.5953 LINE MINIMIZER BRACKET: DX 0.000530315 0.00106063 DU -2.43547 5.59069 DUDX -7615.15 -1165.91 11732.3 PRESSURE: 1252 -4724.9 -147.296 -108.924 -147.296 -4769.05 47.2561 -108.924 47.2561 -4358.7 GPRESSURE: 1252 -4718.81 -152.731 -107.992 -145.102 -4769.95 46.268 -113.985 50.7893 -4354.79 ENERGY: 1252 2510.1068 3585.9126 5646.6586 12.1370 -88929.7892 1636.4866 0.0000 0.0000 0.0000 -75538.4876 0.0000 -75538.4876 -75538.4876 0.0000 -4617.5486 -4614.5192 329585.6008 -4617.5486 -4614.5192 LINE MINIMIZER BRACKET: DX 0.000106063 0.000954567 DU -0.0274409 5.61813 DUDX -1165.91 124.026 11732.3 PRESSURE: 1253 -4725.17 -147.309 -108.875 -147.309 -4769.59 47.366 -108.875 47.366 -4359.05 GPRESSURE: 1253 -4718.89 -152.731 -108.004 -145.121 -4770.16 46.3176 -113.945 50.8446 -4354.92 ENERGY: 1253 2510.0589 3585.9453 5646.6631 12.1372 -88929.6749 1636.3747 0.0000 0.0000 0.0000 -75538.4957 0.0000 -75538.4957 -75538.4957 0.0000 -4617.9393 -4614.6568 329585.6008 -4617.9393 -4614.6568 LINE MINIMIZER BRACKET: DX 8.88787e-05 1.71843e-05 DU -0.0355735 0.00813256 DUDX -1165.91 -84.9217 124.026 PRESSURE: 1254 -4725.14 -147.307 -108.878 -147.307 -4769.54 47.3565 -108.878 47.3565 -4359.02 GPRESSURE: 1254 -4718.88 -152.73 -108.001 -145.118 -4770.14 46.3138 -113.947 50.8406 -4354.91 ENERGY: 1254 2510.0636 3585.9420 5646.6626 12.1371 -88929.6848 1636.3859 0.0000 0.0000 0.0000 -75538.4936 0.0000 -75538.4936 -75538.4936 0.0000 -4617.8984 -4614.6414 329585.6008 -4617.8984 -4614.6414 LINE MINIMIZER BRACKET: DX 8.88787e-05 1.71843e-06 DU -0.0355735 0.0021565 DUDX -1165.91 -84.9217 -64.0297 PRESSURE: 1255 -4725.17 -147.309 -108.875 -147.309 -4769.59 47.366 -108.875 47.366 -4359.05 GPRESSURE: 1255 -4718.89 -152.731 -108.004 -145.121 -4770.16 46.3176 -113.945 50.8446 -4354.92 ENERGY: 1255 2510.0589 3585.9453 5646.6631 12.1372 -88929.6749 1636.3747 0.0000 0.0000 0.0000 -75538.4957 0.0000 -75538.4957 -75538.4957 0.0000 -4617.9393 -4614.6568 329585.6008 -4617.9393 -4614.6568 LINE MINIMIZER REDUCING GRADIENT FROM 12626.4 TO 12.6264 PRESSURE: 1256 -4714.92 -148.24 -113.058 -148.24 -4755.86 49.9155 -113.058 49.9155 -4353.3 GPRESSURE: 1256 -4716.12 -153.816 -110.441 -144.641 -4764.38 48.6721 -117.784 52.7724 -4354.01 ENERGY: 1256 2507.1592 3583.9320 5646.4417 12.1740 -88933.3006 1639.8053 0.0000 0.0000 0.0000 -75543.7884 0.0000 -75543.7884 -75543.7884 0.0000 -4608.0257 -4611.5030 329585.6008 -4608.0257 -4611.5030 PRESSURE: 1257 -4705.9 -149.171 -117.237 -149.171 -4743.4 52.412 -117.237 52.412 -4348.78 GPRESSURE: 1257 -4713.54 -154.921 -112.867 -144.174 -4758.85 51.0069 -121.621 54.6695 -4353.33 ENERGY: 1257 2506.1589 3582.6897 5646.2663 12.2956 -88937.0226 1643.4258 0.0000 0.0000 0.0000 -75546.1863 0.0000 -75546.1863 -75546.1863 0.0000 -4599.3584 -4608.5691 329585.6008 -4599.3584 -4608.5691 PRESSURE: 1258 -4691.37 -150.92 -125.769 -150.92 -4721.77 57.2431 -125.769 57.2431 -4343.04 GPRESSURE: 1258 -4708.73 -157.056 -117.897 -143.167 -4748.04 55.5986 -129.477 58.3729 -4352.19 ENERGY: 1258 2509.8509 3582.5192 5646.0566 12.8005 -88944.4415 1651.2376 0.0000 0.0000 0.0000 -75541.9767 0.0000 -75541.9767 -75541.9767 0.0000 -4585.3929 -4602.9843 329585.6008 -4585.3929 -4602.9843 LINE MINIMIZER BRACKET: DX 0.000538313 0.00107663 DU -2.39794 4.20956 DUDX -7127.79 -1626.39 9389.2 PRESSURE: 1259 -4703.48 -149.398 -118.491 -149.398 -4739.92 53.1267 -118.491 53.1267 -4347.66 GPRESSURE: 1259 -4712.81 -155.203 -113.607 -143.995 -4757.22 51.6789 -122.774 55.2131 -4353.14 ENERGY: 1259 2506.2258 3582.4712 5646.2236 12.3477 -88938.1103 1644.5255 0.0000 0.0000 0.0000 -75546.3165 0.0000 -75546.3165 -75546.3165 0.0000 -4597.0210 -4607.7212 329585.6008 -4597.0210 -4607.7212 LINE MINIMIZER BRACKET: DX 0.000158138 0.000918488 DU -0.130194 4.33976 DUDX -1626.39 -9.52508 9389.2 LINE MINIMIZER REDUCING GRADIENT FROM 14025.3 TO 14.0253 PRESSURE: 1260 -4701.98 -144.141 -116.849 -144.141 -4743.59 52.8506 -116.849 52.8506 -4334.59 GPRESSURE: 1260 -4705.5 -149.23 -111.511 -137.68 -4754.44 49.7333 -119.976 53.5489 -4337.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2507.3879 3582.2315 5645.8209 12.3926 -88947.0582 1647.7646 0.0000 0.0000 0.0000 -75551.4607 0.0000 -75551.4607 -75551.4607 0.0000 -4593.3855 -4599.0034 329585.6008 -4593.3855 -4599.0034 PRESSURE: 1261 -4701.6 -138.865 -115.301 -138.865 -4748.57 52.6237 -115.301 52.6237 -4322.93 GPRESSURE: 1261 -4698.22 -143.271 -109.523 -131.389 -4751.89 47.8521 -117.276 51.9476 -4321.38 ENERGY: 1261 2510.9826 3582.7520 5645.4552 12.4907 -88956.0488 1651.2028 0.0000 0.0000 0.0000 -75553.1654 0.0000 -75553.1654 -75553.1654 0.0000 -4591.0321 -4590.4991 329585.6008 -4591.0321 -4590.4991 PRESSURE: 1262 -4704.76 -128.095 -112.339 -128.095 -4762.45 52.0222 -112.339 52.0222 -4303.32 GPRESSURE: 1262 -4684.32 -131.23 -105.71 -118.717 -4747.43 43.9841 -112.032 48.6359 -4290.69 ENERGY: 1262 2525.4706 3586.0688 5644.8348 12.8449 -88974.1645 1658.6776 0.0000 0.0000 0.0000 -75546.2676 0.0000 -75546.2676 -75546.2676 0.0000 -4590.1786 -4574.1476 329585.6008 -4590.1786 -4574.1476 LINE MINIMIZER BRACKET: DX 0.000490901 0.000981803 DU -1.70477 6.89781 DUDX -6995.59 31.0906 14078.9 PRESSURE: 1263 -4701.59 -139.392 -115.461 -139.392 -4748.01 52.6599 -115.461 52.6599 -4324.03 GPRESSURE: 1263 -4698.95 -143.864 -109.726 -132.015 -4752.13 48.0538 -117.551 52.1211 -4322.94 ENERGY: 1263 2510.5137 3582.6658 5645.4901 12.4785 -88955.1499 1650.8500 0.0000 0.0000 0.0000 -75553.1518 0.0000 -75553.1518 -75553.1518 0.0000 -4591.2123 -4591.3419 329585.6008 -4591.2123 -4591.3419 LINE MINIMIZER BRACKET: DX 4.90901e-05 0.000981803 DU -0.0136484 6.89781 DUDX -671.349 31.0906 14078.9 PRESSURE: 1264 -4701.61 -138.923 -115.316 -138.923 -4748.52 52.6267 -115.316 52.6267 -4323.04 GPRESSURE: 1264 -4698.3 -143.335 -109.542 -131.456 -4751.92 47.8715 -117.303 51.9648 -4321.54 ENERGY: 1264 2510.9347 3582.7431 5645.4587 12.4895 -88955.9638 1651.1674 0.0000 0.0000 0.0000 -75553.1705 0.0000 -75553.1705 -75553.1705 0.0000 -4591.0553 -4590.5887 329585.6008 -4591.0553 -4590.5887 LINE MINIMIZER BRACKET: DX 4.41811e-05 4.90901e-06 DU -0.0186906 0.00504218 DUDX -671.349 -39.1508 31.0906 PRESSURE: 1265 -4701.61 -138.917 -115.314 -138.917 -4748.53 52.6265 -115.314 52.6265 -4323.03 GPRESSURE: 1265 -4698.3 -143.329 -109.54 -131.45 -4751.92 47.8696 -117.3 51.9633 -4321.53 ENERGY: 1265 2510.9394 3582.7440 5645.4583 12.4896 -88955.9730 1651.1710 0.0000 0.0000 0.0000 -75553.1707 0.0000 -75553.1707 -75553.1707 0.0000 -4591.0538 -4590.5805 329585.6008 -4591.0538 -4590.5805 LINE MINIMIZER BRACKET: DX 4.90901e-07 4.41811e-06 DU -0.000176687 0.00521887 DUDX -39.1508 -32.1245 31.0906 PRESSURE: 1266 -4701.61 -138.913 -115.313 -138.913 -4748.53 52.6267 -115.313 52.6267 -4323.02 GPRESSURE: 1266 -4698.29 -143.324 -109.539 -131.445 -4751.92 47.8682 -117.298 51.9622 -4321.51 ENERGY: 1266 2510.9438 3582.7448 5645.4580 12.4897 -88955.9808 1651.1741 0.0000 0.0000 0.0000 -75553.1704 0.0000 -75553.1704 -75553.1704 0.0000 -4591.0519 -4590.5726 329585.6008 -4591.0519 -4590.5726 LINE MINIMIZER BRACKET: DX 4.90901e-07 4.41811e-07 DU -0.000176687 0.000290787 DUDX -39.1508 -32.1245 -25.8028 PRESSURE: 1267 -4701.61 -138.917 -115.314 -138.917 -4748.53 52.6265 -115.314 52.6265 -4323.03 GPRESSURE: 1267 -4698.3 -143.329 -109.54 -131.45 -4751.92 47.8696 -117.3 51.9633 -4321.53 ENERGY: 1267 2510.9394 3582.7440 5645.4583 12.4896 -88955.9730 1651.1710 0.0000 0.0000 0.0000 -75553.1707 0.0000 -75553.1707 -75553.1707 0.0000 -4591.0538 -4590.5805 329585.6008 -4591.0538 -4590.5805 LINE MINIMIZER REDUCING GRADIENT FROM 14561.6 TO 14.5616 PRESSURE: 1268 -4713.96 -142.451 -112.266 -142.451 -4759.61 52.2148 -112.266 52.2148 -4336.21 GPRESSURE: 1268 -4700.49 -146.338 -106.587 -135.228 -4752.13 46.9498 -111.763 50.9306 -4324.92 ENERGY: 1268 2512.3104 3584.0945 5644.9580 12.4582 -88967.6018 1655.1592 0.0000 0.0000 0.0000 -75558.6214 0.0000 -75558.6214 -75558.6214 0.0000 -4603.2591 -4592.5141 329585.6008 -4603.2591 -4592.5141 PRESSURE: 1269 -4727.65 -145.952 -109.195 -145.952 -4772.04 51.7495 -109.195 51.7495 -4350.67 GPRESSURE: 1269 -4702.91 -149.329 -103.624 -139.002 -4752.53 46.008 -106.202 49.878 -4328.54 ENERGY: 1269 2515.4607 3586.2091 5644.4983 12.4874 -88979.3465 1659.3292 0.0000 0.0000 0.0000 -75561.3619 0.0000 -75561.3619 -75561.3619 0.0000 -4616.7860 -4594.6611 329585.6008 -4616.7860 -4594.6611 PRESSURE: 1270 -4758.43 -152.82 -103.081 -152.82 -4800.5 50.8707 -103.081 50.8707 -4383.14 GPRESSURE: 1270 -4707.76 -155.228 -97.7386 -146.489 -4753.5 44.2752 -95.1056 47.9238 -4336.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2527.1084 3592.7325 5643.7071 12.7325 -89002.8047 1668.2180 0.0000 0.0000 0.0000 -75558.3062 0.0000 -75558.3062 -75558.3062 0.0000 -4647.3571 -4599.1496 329585.6008 -4647.3571 -4599.1496 LINE MINIMIZER BRACKET: DX 0.000472267 0.000944534 DU -2.74042 3.05566 DUDX -8653.64 -2732.99 9151.89 PRESSURE: 1271 -4734.29 -147.551 -107.793 -147.551 -4778.16 51.4947 -107.793 51.4947 -4357.74 GPRESSURE: 1271 -4704.01 -150.698 -102.273 -140.732 -4752.76 45.5449 -103.662 49.3666 -4330.29 ENERGY: 1271 2517.4978 3587.4327 5644.3017 12.5213 -88984.7410 1661.2997 0.0000 0.0000 0.0000 -75561.6877 0.0000 -75561.6877 -75561.6877 0.0000 -4623.3950 -4595.6887 329585.6008 -4623.3950 -4595.6887 LINE MINIMIZER BRACKET: DX 0.000216267 0.000728267 DU -0.325831 3.38149 DUDX -2732.99 -16.8458 9151.89 PRESSURE: 1272 -4736.58 -148.081 -107.34 -148.081 -4780.25 51.4253 -107.34 51.4253 -4360.15 GPRESSURE: 1272 -4704.38 -151.152 -101.837 -141.308 -4752.82 45.4068 -102.825 49.2119 -4330.88 ENERGY: 1272 2518.2680 3587.8808 5644.2376 12.5356 -88986.5436 1661.9719 0.0000 0.0000 0.0000 -75561.6496 0.0000 -75561.6496 -75561.6496 0.0000 -4625.6600 -4596.0232 329585.6008 -4625.6600 -4596.0232 LINE MINIMIZER BRACKET: DX 0.000216267 7.28267e-05 DU -0.325831 0.0380579 DUDX -2732.99 -16.8458 898.549 PRESSURE: 1273 -4734.52 -147.605 -107.754 -147.605 -4778.37 51.4909 -107.754 51.4909 -4357.97 GPRESSURE: 1273 -4704.05 -150.745 -102.236 -140.791 -4752.77 45.534 -103.585 49.3545 -4330.35 ENERGY: 1273 2517.5729 3587.4767 5644.2953 12.5227 -88984.9205 1661.3668 0.0000 0.0000 0.0000 -75561.6862 0.0000 -75561.6862 -75561.6862 0.0000 -4623.6193 -4595.7211 329585.6008 -4623.6193 -4595.7211 LINE MINIMIZER BRACKET: DX 0.000216267 7.28267e-06 DU -0.325831 0.00153919 DUDX -2732.99 -16.8458 74.6944 PRESSURE: 1274 -4734.31 -147.555 -107.789 -147.555 -4778.18 51.4968 -107.789 51.4968 -4357.76 GPRESSURE: 1274 -4704.02 -150.702 -102.268 -140.737 -4752.76 45.5463 -103.654 49.3678 -4330.3 ENERGY: 1274 2517.5053 3587.4371 5644.3011 12.5214 -88984.7607 1661.3064 0.0000 0.0000 0.0000 -75561.6893 0.0000 -75561.6893 -75561.6893 0.0000 -4623.4195 -4595.6941 329585.6008 -4623.4195 -4595.6941 LINE MINIMIZER BRACKET: DX 7.28267e-07 6.5544e-06 DU -0.0016417 0.00318089 DUDX -16.8458 -7.6957 74.6944 LINE MINIMIZER REDUCING GRADIENT FROM 12201 TO 12.201 PRESSURE: 1275 -4726.39 -145.91 -108.07 -145.91 -4769.39 48.8813 -108.07 48.8813 -4354.34 GPRESSURE: 1275 -4702.14 -149.471 -105.517 -141.081 -4749.5 45.3702 -105.496 48.4201 -4331.1 ENERGY: 1275 2514.1531 3587.3904 5643.9077 12.2818 -88989.8130 1665.3592 0.0000 0.0000 0.0000 -75566.7209 0.0000 -75566.7209 -75566.7209 0.0000 -4616.7089 -4594.2455 329585.6008 -4616.7089 -4594.2455 PRESSURE: 1276 -4719.66 -144.3 -108.307 -144.3 -4761.57 46.2038 -108.307 46.2038 -4351.82 GPRESSURE: 1276 -4700.53 -148.288 -108.744 -141.478 -4746.26 45.1619 -107.316 47.4603 -4331.95 ENERGY: 1276 2512.1392 3587.8839 5643.5472 12.1136 -88994.9079 1669.5450 0.0000 0.0000 0.0000 -75569.6789 0.0000 -75569.6789 -75569.6789 0.0000 -4611.0159 -4592.9124 329585.6008 -4611.0159 -4592.9124 PRESSURE: 1277 -4708.91 -140.825 -108.626 -140.825 -4749.17 40.6249 -108.626 40.6249 -4349.57 GPRESSURE: 1277 -4697.26 -145.709 -115.12 -142.059 -4740.18 44.6377 -110.851 45.449 -4333.92 ENERGY: 1277 2512.1258 3590.4906 5642.9244 11.9945 -89005.1141 1678.3191 0.0000 0.0000 0.0000 -75569.2596 0.0000 -75569.2596 -75569.2596 0.0000 -4602.5514 -4590.4532 329585.6008 -4602.5514 -4590.4532 LINE MINIMIZER BRACKET: DX 0.000500796 0.00100159 DU -2.95799 0.419239 DUDX -8027.36 -3852.76 4502.74 PRESSURE: 1278 -4714.34 -142.763 -108.467 -142.763 -4755.47 43.7314 -108.467 43.7314 -4350.32 GPRESSURE: 1278 -4699.04 -147.147 -111.624 -141.761 -4743.48 44.9496 -108.914 46.5717 -4332.77 ENERGY: 1278 2511.4705 3588.7923 5643.2501 12.0238 -88999.5026 1673.4355 0.0000 0.0000 0.0000 -75570.5303 0.0000 -75570.5303 -75570.5303 0.0000 -4606.7099 -4591.7638 329585.6008 -4606.7099 -4591.7638 LINE MINIMIZER BRACKET: DX 0.00045172 0.000549872 DU -0.851423 1.27066 DUDX -3852.76 -85.8792 4502.74 PRESSURE: 1279 -4713.74 -142.565 -108.489 -142.565 -4754.75 43.4097 -108.489 43.4097 -4350.18 GPRESSURE: 1279 -4698.86 -146.999 -111.979 -141.787 -4743.11 44.904 -109.113 46.4455 -4332.87 ENERGY: 1279 2511.4634 3588.9329 5643.2158 12.0170 -89000.0495 1673.9165 0.0000 0.0000 0.0000 -75570.5039 0.0000 -75570.5039 -75570.5039 0.0000 -4606.2250 -4591.6125 329585.6008 -4606.2250 -4591.6125 LINE MINIMIZER BRACKET: DX 0.00045172 5.49872e-05 DU -0.851423 0.0263502 DUDX -3852.76 -85.8792 372.865 PRESSURE: 1280 -4714.29 -142.741 -108.467 -142.741 -4755.42 43.6963 -108.467 43.6963 -4350.31 GPRESSURE: 1280 -4699.03 -147.13 -111.657 -141.761 -4743.47 44.9418 -108.932 46.556 -4332.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2511.4690 3588.8061 5643.2467 12.0231 -88999.5657 1673.4835 0.0000 0.0000 0.0000 -75570.5372 0.0000 -75570.5372 -75570.5372 0.0000 -4606.6707 -4591.7585 329585.6008 -4606.6707 -4591.7585 LINE MINIMIZER BRACKET: DX 5.49872e-06 4.94885e-05 DU -0.00691004 0.0332602 DUDX -85.8792 -40.0116 372.865 PRESSURE: 1281 -4714.23 -142.725 -108.471 -142.725 -4755.35 43.6684 -108.471 43.6684 -4350.29 GPRESSURE: 1281 -4699.01 -147.118 -111.691 -141.766 -4743.43 44.939 -108.952 46.5457 -4332.79 ENERGY: 1281 2511.4679 3588.8185 5643.2436 12.0225 -88999.6122 1673.5268 0.0000 0.0000 0.0000 -75570.5330 0.0000 -75570.5330 -75570.5330 0.0000 -4606.6236 -4591.7417 329585.6008 -4606.6236 -4591.7417 LINE MINIMIZER BRACKET: DX 5.49872e-06 4.94885e-06 DU -0.00691004 0.00421091 DUDX -85.8792 -40.0116 1.28359 LINE MINIMIZER REDUCING GRADIENT FROM 12625.9 TO 12.6259 PRESSURE: 1282 -4705.41 -142.166 -108.444 -142.166 -4746.24 43.1588 -108.444 43.1588 -4336.54 GPRESSURE: 1282 -4699.42 -146.066 -111.476 -142.779 -4740.96 44.5275 -109.099 45.6201 -4328.41 ENERGY: 1282 2508.6434 3589.2336 5642.9126 11.9264 -89005.0767 1676.9662 0.0000 0.0000 0.0000 -75575.3945 0.0000 -75575.3945 -75575.3945 0.0000 -4596.0649 -4589.5964 329585.6008 -4596.0649 -4589.5964 PRESSURE: 1283 -4697.72 -141.48 -108.432 -141.48 -4738.32 42.5939 -108.432 42.5939 -4323.83 GPRESSURE: 1283 -4700.07 -144.91 -111.28 -143.686 -4738.77 44.0853 -109.268 44.6648 -4324.26 ENERGY: 1283 2507.2050 3590.2241 5642.6066 11.8807 -89010.6630 1680.5261 0.0000 0.0000 0.0000 -75578.2205 0.0000 -75578.2205 -75578.2205 0.0000 -4586.6233 -4587.7027 329585.6008 -4586.6233 -4587.7027 PRESSURE: 1284 -4685.34 -140.01 -108.242 -140.01 -4725.62 41.5922 -108.242 41.5922 -4301.24 GPRESSURE: 1284 -4701.74 -142.55 -110.746 -145.446 -4734.81 43.4002 -109.467 42.9583 -4316.32 ENERGY: 1284 2508.4887 3593.9283 5642.0687 11.9384 -89021.9001 1688.0109 0.0000 0.0000 0.0000 -75577.4651 0.0000 -75577.4651 -75577.4651 0.0000 -4570.7344 -4584.2908 329585.6008 -4570.7344 -4584.2908 LINE MINIMIZER BRACKET: DX 0.000474233 0.000948467 DU -2.82602 0.755414 DUDX -8127.53 -3630.26 5366.36 PRESSURE: 1285 -4692.16 -140.916 -108.393 -140.916 -4732.58 42.185 -108.393 42.185 -4314.14 GPRESSURE: 1285 -4700.71 -143.973 -111.096 -144.436 -4737.06 43.7944 -109.383 43.9533 -4320.97 ENERGY: 1285 2507.0602 3591.4653 5642.3741 11.8804 -89015.2611 1683.5360 0.0000 0.0000 0.0000 -75578.9450 0.0000 -75578.9450 -75578.9450 0.0000 -4579.6264 -4586.2451 329585.6008 -4579.6264 -4586.2451 LINE MINIMIZER BRACKET: DX 0.000388909 0.000559558 DU -0.724532 1.47995 DUDX -3630.26 58.2405 5366.36 PRESSURE: 1286 -4692.69 -140.97 -108.384 -140.97 -4733.13 42.2175 -108.384 42.2175 -4315.08 GPRESSURE: 1286 -4700.64 -144.064 -111.101 -144.359 -4737.23 43.8134 -109.359 44.0155 -4321.3 ENERGY: 1286 2507.0327 3591.3238 5642.3966 11.8790 -89014.8032 1683.2313 0.0000 0.0000 0.0000 -75578.9398 0.0000 -75578.9398 -75578.9398 0.0000 -4580.2988 -4586.3912 329585.6008 -4580.2988 -4586.3912 LINE MINIMIZER BRACKET: DX 3.88909e-05 0.000559558 DU -0.00524802 1.47995 DUDX -310.457 58.2405 5366.36 PRESSURE: 1287 -4692.24 -140.925 -108.39 -140.925 -4732.67 42.1908 -108.39 42.1908 -4314.28 GPRESSURE: 1287 -4700.7 -143.989 -111.096 -144.426 -4737.1 43.7983 -109.379 43.9636 -4321.02 ENERGY: 1287 2507.0554 3591.4437 5642.3775 11.8802 -89015.1952 1683.4900 0.0000 0.0000 0.0000 -75578.9483 0.0000 -75578.9483 -75578.9483 0.0000 -4579.7311 -4586.2707 329585.6008 -4579.7311 -4586.2707 LINE MINIMIZER BRACKET: DX 3.30285e-05 5.86239e-06 DU -0.00853419 0.00328617 DUDX -310.457 2.66584 58.2405 LINE MINIMIZER REDUCING GRADIENT FROM 15769.3 TO 15.7693 PRESSURE: 1288 -4686.05 -142.928 -107.512 -142.928 -4734.59 45.0609 -107.512 45.0609 -4328.66 GPRESSURE: 1288 -4694.79 -144.861 -110.126 -146.105 -4736.84 46.1152 -108.884 46.1275 -4332.07 ENERGY: 1288 2507.2471 3592.4798 5642.0617 11.8058 -89025.6411 1687.8245 0.0000 0.0000 0.0000 -75584.2223 0.0000 -75584.2223 -75584.2223 0.0000 -4583.0999 -4587.9003 329585.6008 -4583.0999 -4587.9003 PRESSURE: 1289 -4680.98 -144.839 -106.657 -144.839 -4737.71 47.9304 -106.657 47.9304 -4344.47 GPRESSURE: 1289 -4688.97 -145.65 -109.175 -147.713 -4736.71 48.4429 -108.408 48.308 -4343.55 ENERGY: 1289 2509.2987 3594.1166 5641.7800 11.7706 -89036.1375 1692.2954 0.0000 0.0000 0.0000 -75586.8763 0.0000 -75586.8763 -75586.8763 0.0000 -4587.7202 -4589.7429 329585.6008 -4587.7202 -4589.7429 PRESSURE: 1290 -4674.36 -148.429 -105.149 -148.429 -4747.77 53.6312 -105.149 53.6312 -4379.55 GPRESSURE: 1290 -4677.71 -147.034 -107.465 -150.725 -4736.98 53.1088 -107.642 52.6876 -4366.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2518.9891 3599.1936 5641.3182 11.8160 -89057.1559 1701.6539 0.0000 0.0000 0.0000 -75584.1851 0.0000 -75584.1851 -75584.1851 0.0000 -4600.5625 -4593.8928 329585.6008 -4600.5625 -4593.8928 LINE MINIMIZER BRACKET: DX 0.000416259 0.000832519 DU -2.65399 2.6912 DUDX -9437.12 -3097.27 9608.83 PRESSURE: 1291 -4678.95 -145.755 -106.273 -145.755 -4739.72 49.3245 -106.273 49.3245 -4352.6 GPRESSURE: 1291 -4686.19 -146.025 -108.741 -148.482 -4736.73 49.5796 -108.205 49.3736 -4349.21 ENERGY: 1291 2510.9808 3595.1365 5641.6545 11.7675 -89041.2826 1694.5333 0.0000 0.0000 0.0000 -75587.2100 0.0000 -75587.2100 -75587.2100 0.0000 -4590.4258 -4590.7094 329585.6008 -4590.4258 -4590.7094 LINE MINIMIZER BRACKET: DX 0.00020368 0.000628839 DU -0.333758 3.02496 DUDX -3097.27 8.14895 9608.83 LINE MINIMIZER REDUCING GRADIENT FROM 15917.1 TO 15.9171 PRESSURE: 1292 -4681.63 -142.741 -108.584 -142.741 -4742.21 48.7622 -108.584 48.7622 -4347.5 GPRESSURE: 1292 -4684.93 -141.713 -112.358 -144.25 -4735.07 49.0483 -111.125 48.5685 -4339.28 ENERGY: 1292 2512.2651 3595.2194 5641.3279 11.7228 -89051.5528 1698.5680 0.0000 0.0000 0.0000 -75592.4496 0.0000 -75592.4496 -75592.4496 0.0000 -4590.4471 -4586.4260 329585.6008 -4590.4471 -4586.4260 PRESSURE: 1293 -4685.55 -139.678 -110.812 -139.678 -4746.13 48.1489 -110.812 48.1489 -4343.61 GPRESSURE: 1293 -4683.84 -137.367 -115.89 -139.987 -4733.74 48.523 -113.958 47.7672 -4329.55 ENERGY: 1293 2515.2499 3595.9670 5641.0368 11.7310 -89061.9007 1702.7396 0.0000 0.0000 0.0000 -75595.1765 0.0000 -75595.1765 -75595.1765 0.0000 -4591.7652 -4582.3753 329585.6008 -4591.7652 -4582.3753 PRESSURE: 1294 -4696.88 -133.446 -115.27 -133.446 -4757.81 46.791 -115.27 46.791 -4339.3 GPRESSURE: 1294 -4681.96 -128.601 -122.95 -131.399 -4731.59 47.4962 -119.603 46.1883 -4310.51 ENERGY: 1294 2526.3263 3599.4547 5640.5609 11.9026 -89082.5809 1711.5016 0.0000 0.0000 0.0000 -75592.8349 0.0000 -75592.8349 -75592.8349 0.0000 -4597.9945 -4574.6844 329585.6008 -4597.9945 -4574.6844 LINE MINIMIZER BRACKET: DX 0.000410118 0.000820237 DU -2.72682 2.34158 DUDX -9674.16 -3426.11 9090.12 PRESSURE: 1295 -4688.05 -137.995 -112.028 -137.995 -4748.7 47.7492 -112.028 47.7492 -4341.93 GPRESSURE: 1295 -4683.16 -134.995 -117.815 -137.658 -4732.98 48.1921 -115.498 47.2844 -4324.25 ENERGY: 1295 2517.5952 3596.6548 5640.8929 11.7575 -89067.4601 1705.0736 0.0000 0.0000 0.0000 -75595.4861 0.0000 -75595.4861 -75595.4861 0.0000 -4592.8921 -4580.1286 329585.6008 -4592.8921 -4580.1286 LINE MINIMIZER BRACKET: DX 0.000223713 0.000596524 DU -0.309666 2.65125 DUDX -3426.11 -15.3288 9090.12 LINE MINIMIZER REDUCING GRADIENT FROM 13043.8 TO 13.0438 PRESSURE: 1296 -4677.42 -140.458 -110.701 -140.458 -4738 48.8988 -110.701 48.8988 -4329.08 GPRESSURE: 1296 -4678.29 -137.508 -115.836 -139.787 -4727.22 49.0199 -112.439 48.2565 -4317.29 ENERGY: 1296 2515.5818 3594.6742 5640.4941 11.8115 -89070.9008 1707.9280 0.0000 0.0000 0.0000 -75600.4112 0.0000 -75600.4112 -75600.4112 0.0000 -4581.4965 -4574.2640 329585.6008 -4581.4965 -4574.2640 PRESSURE: 1297 -4667.79 -142.837 -109.41 -142.837 -4728.35 49.9458 -109.41 49.9458 -4317.2 GPRESSURE: 1297 -4673.58 -139.959 -113.897 -141.85 -4721.64 49.7729 -109.419 49.1545 -4310.48 ENERGY: 1297 2514.6370 3593.1947 5640.1219 11.9211 -89074.4038 1710.8864 0.0000 0.0000 0.0000 -75603.6427 0.0000 -75603.6427 -75603.6427 0.0000 -4571.1120 -4568.5681 329585.6008 -4571.1120 -4568.5681 PRESSURE: 1298 -4651.32 -147.608 -106.822 -147.608 -4711.87 52.1402 -106.822 52.1402 -4296.09 GPRESSURE: 1298 -4664.38 -144.939 -110.012 -146.051 -4710.67 51.4723 -103.367 51.1365 -4297.1 ENERGY: 1298 2515.9509 3591.7404 5639.4588 12.3059 -89081.3567 1717.1207 0.0000 0.0000 0.0000 -75604.7800 0.0000 -75604.7800 -75604.7800 0.0000 -4553.0898 -4557.3816 329585.6008 -4553.0898 -4557.3816 PRESSURE: 1299 -4629.99 -157.139 -101.69 -157.139 -4690.52 56.6613 -101.69 56.6613 -4264.95 GPRESSURE: 1299 -4647.38 -155.066 -102.308 -154.639 -4689.87 55.3611 -91.2795 55.5783 -4271.67 ENERGY: 1299 2531.3977 3594.8600 5638.4678 13.7281 -89095.4634 1730.9037 0.0000 0.0000 0.0000 -75586.1061 0.0000 -75586.1061 -75586.1061 0.0000 -4528.4850 -4536.3089 329585.6008 -4528.4850 -4536.3089 LINE MINIMIZER BRACKET: DX 0.000885617 0.00177123 DU -1.13727 18.6739 DUDX -5208.64 2639.71 18410.3 PRESSURE: 1300 -4656.5 -145.992 -107.685 -145.992 -4716.99 51.3965 -107.685 51.3965 -4302.78 GPRESSURE: 1300 -4667.49 -143.243 -111.309 -144.616 -4714.33 50.8849 -105.395 50.4533 -4301.55 TIMING: 1300 CPU: 13.7497, 0.0101266/step Wall: 13.7497, 0.0101266/step, 0.00759492 hours remaining, 3682.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 2515.0323 3592.0055 5639.6697 12.1520 -89079.0363 1714.9759 0.0000 0.0000 0.0000 -75605.2009 0.0000 -75605.2009 -75605.2009 0.0000 -4558.7557 -4561.1226 329585.6008 -4558.7557 -4561.1226 LINE MINIMIZER BRACKET: DX 0.000587725 0.000297891 DU -1.55824 0.420977 DUDX -5208.64 -2.30509 2639.71 LINE MINIMIZER REDUCING GRADIENT FROM 16271.7 TO 16.2717 PRESSURE: 1301 -4647.69 -134.558 -113.074 -134.558 -4717.75 44.8984 -113.074 44.8984 -4300.78 GPRESSURE: 1301 -4664.13 -133.276 -114.885 -133.661 -4720.95 44.5977 -108.14 45.3923 -4308.21 ENERGY: 1301 2512.3449 3588.7297 5638.7906 12.5000 -89087.0121 1721.6595 0.0000 0.0000 0.0000 -75612.9872 0.0000 -75612.9872 -75612.9872 0.0000 -4555.4035 -4564.4301 329585.6008 -4555.4035 -4564.4301 PRESSURE: 1302 -4643.6 -123.169 -118.283 -123.169 -4723.24 38.3661 -118.283 38.3661 -4303.48 GPRESSURE: 1302 -4661.42 -123.37 -118.222 -122.777 -4728.18 38.3978 -110.637 40.4141 -4315.79 ENERGY: 1302 2516.1419 3587.7652 5638.0193 13.0076 -89095.1349 1728.8331 0.0000 0.0000 0.0000 -75611.3679 0.0000 -75611.3679 -75611.3679 0.0000 -4556.7765 -4568.4652 329585.6008 -4556.7765 -4568.4652 LINE MINIMIZER BRACKET: DX 0.000771871 0.000771871 DU -7.78629 1.61933 DUDX -16271.7 -4058.82 8196.9 PRESSURE: 1303 -4645.79 -130.798 -114.816 -130.798 -4718.99 42.7187 -114.816 42.7187 -4301.13 GPRESSURE: 1303 -4663.14 -130.004 -116.014 -130.065 -4723.22 42.5123 -108.995 43.7115 -4310.59 ENERGY: 1303 2512.8800 3588.1562 5638.5242 12.6498 -89089.6476 1723.9690 0.0000 0.0000 0.0000 -75613.4685 0.0000 -75613.4685 -75613.4685 0.0000 -4555.3046 -4565.6495 329585.6008 -4555.3046 -4565.6495 LINE MINIMIZER BRACKET: DX 0.000254427 0.000517444 DU -0.481285 2.10061 DUDX -4058.82 -24.3464 8196.9 PRESSURE: 1304 -4645.48 -130.052 -115.163 -130.052 -4719.34 42.2978 -115.163 42.2978 -4301.31 GPRESSURE: 1304 -4662.97 -129.357 -116.237 -129.354 -4723.72 42.1116 -109.161 43.3941 -4311.13 ENERGY: 1304 2513.0750 3588.0703 5638.4714 12.6823 -89090.2126 1724.4453 0.0000 0.0000 0.0000 -75613.4682 0.0000 -75613.4682 -75613.4682 0.0000 -4555.3789 -4565.9392 329585.6008 -4555.3789 -4565.9392 LINE MINIMIZER BRACKET: DX 0.000254427 5.17444e-05 DU -0.481285 0.000271779 DUDX -4058.82 -24.3464 796.843 LINE MINIMIZER REDUCING GRADIENT FROM 17564 TO 17.564 PRESSURE: 1305 -4658.26 -132.074 -114.707 -132.074 -4721.3 41.901 -114.707 41.901 -4294.12 GPRESSURE: 1305 -4669.14 -132.425 -115.584 -131.479 -4721.11 42.0445 -109.069 44.136 -4301.35 ENERGY: 1305 2514.0538 3586.8592 5638.0643 12.6164 -89098.0326 1727.8807 0.0000 0.0000 0.0000 -75618.5581 0.0000 -75618.5581 -75618.5581 0.0000 -4557.8968 -4563.8686 329585.6008 -4557.8968 -4563.8686 PRESSURE: 1306 -4672.25 -134.017 -114.343 -134.017 -4724.57 41.5308 -114.343 41.5308 -4288.28 GPRESSURE: 1306 -4675.39 -135.418 -115.007 -133.548 -4718.65 42.053 -109.045 44.9404 -4291.84 ENERGY: 1306 2516.7736 3586.2111 5637.6911 12.5971 -89105.8727 1731.4496 0.0000 0.0000 0.0000 -75621.1501 0.0000 -75621.1501 -75621.1501 0.0000 -4561.7002 -4561.9613 329585.6008 -4561.7002 -4561.9613 PRESSURE: 1307 -4704.33 -137.773 -113.67 -137.773 -4735.31 40.5035 -113.67 40.5035 -4280.3 GPRESSURE: 1307 -4688.62 -141.287 -113.864 -137.592 -4714.43 41.9049 -108.993 46.4083 -4273.29 ENERGY: 1307 2527.4388 3586.6026 5637.0468 12.6980 -89121.7507 1738.9995 0.0000 0.0000 0.0000 -75618.9650 0.0000 -75618.9650 -75618.9650 0.0000 -4573.3155 -4558.7827 329585.6008 -4573.3155 -4558.7827 LINE MINIMIZER BRACKET: DX 0.000360397 0.000720794 DU -2.59195 2.18514 DUDX -10670.8 -3769.22 10066.9 PRESSURE: 1308 -4680.6 -135.061 -114.188 -135.061 -4727.02 41.2542 -114.188 41.2542 -4285.56 GPRESSURE: 1308 -4678.97 -137.042 -114.731 -134.663 -4717.43 42.0043 -109.072 45.3397 -4286.63 ENERGY: 1308 2519.0310 3586.0943 5637.4989 12.6064 -89110.2557 1733.4862 0.0000 0.0000 0.0000 -75621.5388 0.0000 -75621.5388 -75621.5388 0.0000 -4564.3950 -4561.0088 329585.6008 -4564.3950 -4561.0088 LINE MINIMIZER BRACKET: DX 0.000199744 0.000521051 DU -0.388735 2.57388 DUDX -3769.22 60.3196 10066.9 PRESSURE: 1309 -4679.73 -134.948 -114.209 -134.948 -4726.76 41.2791 -114.209 41.2791 -4285.81 GPRESSURE: 1309 -4678.59 -136.871 -114.763 -134.542 -4717.55 42.0064 -109.076 45.2964 -4287.15 ENERGY: 1309 2518.7812 3586.0982 5637.5177 12.6048 -89109.8126 1733.2807 0.0000 0.0000 0.0000 -75621.5300 0.0000 -75621.5300 -75621.5300 0.0000 -4564.1024 -4561.0967 329585.6008 -4564.1024 -4561.0967 LINE MINIMIZER BRACKET: DX 1.99744e-05 0.000521051 DU -0.0088333 2.57388 DUDX -322.733 60.3196 10066.9 PRESSURE: 1310 -4680.52 -135.053 -114.19 -135.053 -4727 41.2594 -114.19 41.2594 -4285.58 GPRESSURE: 1310 -4678.94 -137.029 -114.734 -134.654 -4717.44 42.0069 -109.072 45.3382 -4286.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2519.0058 3586.0946 5637.5008 12.6062 -89110.2109 1733.4656 0.0000 0.0000 0.0000 -75621.5378 0.0000 -75621.5378 -75621.5378 0.0000 -4564.3649 -4561.0170 329585.6008 -4564.3649 -4561.0170 LINE MINIMIZER BRACKET: DX 1.99744e-06 0.000521051 DU -0.00106424 2.57388 DUDX 22.0006 60.3196 10066.9 PRESSURE: 1311 -4680.6 -135.061 -114.188 -135.061 -4727.02 41.2542 -114.188 41.2542 -4285.56 GPRESSURE: 1311 -4678.97 -137.042 -114.731 -134.663 -4717.43 42.0043 -109.072 45.3397 -4286.63 ENERGY: 1311 2519.0310 3586.0943 5637.4989 12.6064 -89110.2557 1733.4862 0.0000 0.0000 0.0000 -75621.5389 0.0000 -75621.5389 -75621.5389 0.0000 -4564.3950 -4561.0088 329585.6008 -4564.3950 -4561.0088 LINE MINIMIZER REDUCING GRADIENT FROM 14754.5 TO 14.7545 PRESSURE: 1312 -4684.87 -136.123 -113.456 -136.123 -4732.8 42.2348 -113.456 42.2348 -4288.71 GPRESSURE: 1312 -4674.24 -138.289 -114.361 -135.009 -4717.06 43.105 -110.241 46.8452 -4280.64 ENERGY: 1312 2519.4774 3585.8039 5637.2563 12.3320 -89117.9031 1736.4309 0.0000 0.0000 0.0000 -75626.6025 0.0000 -75626.6025 -75626.6025 0.0000 -4568.7928 -4557.3133 329585.6008 -4568.7928 -4557.3133 PRESSURE: 1313 -4690.08 -137.081 -112.694 -137.081 -4739.49 43.184 -112.694 43.184 -4292.71 GPRESSURE: 1313 -4669.54 -139.427 -113.961 -135.246 -4716.66 44.1699 -111.37 48.3226 -4274.63 ENERGY: 1313 2521.0019 3585.9921 5637.0454 12.1192 -89125.4678 1739.4767 0.0000 0.0000 0.0000 -75629.8325 0.0000 -75629.8325 -75629.8325 0.0000 -4574.0941 -4553.6073 329585.6008 -4574.0941 -4553.6073 PRESSURE: 1314 -4703.78 -139.068 -111.095 -139.068 -4756.08 45.0619 -111.095 45.0619 -4303.48 GPRESSURE: 1314 -4660.59 -141.751 -113.083 -135.779 -4716.22 46.287 -113.554 51.284 -4262.81 ENERGY: 1314 2527.2847 3587.8033 5636.7196 11.8828 -89140.6733 1745.8785 0.0000 0.0000 0.0000 -75631.1044 0.0000 -75631.1044 -75631.1044 0.0000 -4587.7810 -4546.5404 329585.6008 -4587.7810 -4546.5404 PRESSURE: 1315 -4743.63 -142.611 -107.774 -142.611 -4801.69 49.1234 -107.774 49.1234 -4337.05 GPRESSURE: 1315 -4643.98 -145.847 -111.18 -136.286 -4716.35 50.8001 -117.695 57.5636 -4240.92 ENERGY: 1315 2552.7951 3597.1567 5636.4699 12.1989 -89171.3911 1759.9824 0.0000 0.0000 0.0000 -75612.7881 0.0000 -75612.7881 -75612.7881 0.0000 -4627.4561 -4533.7468 329585.6008 -4627.4561 -4533.7468 LINE MINIMIZER BRACKET: DX 0.000793117 0.00158623 DU -1.2719 18.3162 DUDX -6019.52 2748.1 20426.3 PRESSURE: 1316 -4698.98 -138.406 -111.591 -138.406 -4750.43 44.4527 -111.591 44.4527 -4299.65 GPRESSURE: 1316 -4663.34 -140.987 -113.353 -135.579 -4716.36 45.6016 -112.859 50.3311 -4266.49 ENERGY: 1316 2524.8352 3587.0249 5636.8084 11.9298 -89135.8659 1743.8118 0.0000 0.0000 0.0000 -75631.4558 0.0000 -75631.4558 -75631.4558 0.0000 -4583.0210 -4548.7291 329585.6008 -4583.0210 -4548.7291 LINE MINIMIZER BRACKET: DX 0.000542694 0.000250423 DU -1.62333 0.35143 DUDX -6019.52 -24.5278 2748.1 PRESSURE: 1317 -4699.45 -138.48 -111.545 -138.48 -4750.96 44.5063 -111.545 44.5063 -4300.02 GPRESSURE: 1317 -4663.08 -141.069 -113.331 -135.608 -4716.33 45.6616 -112.933 50.4181 -4266.12 ENERGY: 1317 2525.0608 3587.0941 5636.7990 11.9240 -89136.3442 1744.0166 0.0000 0.0000 0.0000 -75631.4498 0.0000 -75631.4498 -75631.4498 0.0000 -4583.4763 -4548.5056 329585.6008 -4583.4763 -4548.5056 LINE MINIMIZER BRACKET: DX 0.000542694 2.50423e-05 DU -1.62333 0.00598269 DUDX -6019.52 -24.5278 252.581 PRESSURE: 1318 -4699.04 -138.409 -111.583 -138.409 -4750.49 44.4581 -111.583 44.4581 -4299.69 GPRESSURE: 1318 -4663.33 -140.991 -113.347 -135.578 -4716.36 45.6076 -112.864 50.3397 -4266.45 ENERGY: 1318 2524.8575 3587.0317 5636.8075 11.9292 -89135.9179 1743.8323 0.0000 0.0000 0.0000 -75631.4597 0.0000 -75631.4597 -75631.4597 0.0000 -4583.0712 -4548.7115 329585.6008 -4583.0712 -4548.7115 LINE MINIMIZER BRACKET: DX 2.50423e-06 2.25381e-05 DU -0.0038515 0.00983418 DUDX -24.5278 3.17494 252.581 LINE MINIMIZER REDUCING GRADIENT FROM 14018.9 TO 14.0189 PRESSURE: 1319 -4685.47 -132.905 -108.914 -132.905 -4732.16 47.891 -108.914 47.891 -4297.36 GPRESSURE: 1319 -4658.2 -135.48 -107.688 -128.834 -4709.93 48.381 -108.812 52.9463 -4277.9 ENERGY: 1319 2519.7195 3587.3754 5636.1337 11.6244 -89143.1441 1749.1794 0.0000 0.0000 0.0000 -75639.1118 0.0000 -75639.1118 -75639.1118 0.0000 -4571.6626 -4548.6732 329585.6008 -4571.6626 -4548.6732 PRESSURE: 1320 -4675.68 -127.226 -106.119 -127.226 -4717.47 51.2232 -106.119 51.2232 -4298.78 GPRESSURE: 1320 -4653.42 -129.866 -101.884 -121.975 -4703.7 51.1622 -104.597 55.5766 -4289.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2519.3326 3589.4853 5635.5463 11.4646 -89150.3475 1754.8951 0.0000 0.0000 0.0000 -75639.6236 0.0000 -75639.6236 -75639.6236 0.0000 -4563.9740 -4549.0143 329585.6008 -4563.9740 -4549.0143 PRESSURE: 1321 -4668.19 -115.948 -100.366 -115.948 -4698.83 57.243 -100.366 57.243 -4312.97 GPRESSURE: 1321 -4645.73 -118.935 -90.0313 -108.52 -4691.72 56.4012 -95.9037 60.5533 -4315.82 ENERGY: 1321 2532.8522 3599.0016 5634.6331 11.5727 -89164.9278 1767.4947 0.0000 0.0000 0.0000 -75619.3735 0.0000 -75619.3735 -75619.3735 0.0000 -4559.9978 -4551.0893 329585.6008 -4559.9978 -4551.0893 LINE MINIMIZER BRACKET: DX 0.000793604 0.00158721 DU -0.51184 20.2501 DUDX -5140.99 3762.5 21678.9 PRESSURE: 1322 -4679.37 -129.65 -107.331 -129.65 -4723.28 49.8382 -107.331 49.8382 -4297.66 GPRESSURE: 1322 -4655.39 -132.255 -104.382 -124.897 -4706.32 49.9971 -106.421 54.4747 -4284.67 ENERGY: 1322 2518.9160 3588.3687 5635.7864 11.5152 -89147.2480 1752.4094 0.0000 0.0000 0.0000 -75640.2523 0.0000 -75640.2523 -75640.2523 0.0000 -4566.7690 -4548.7904 329585.6008 -4566.7690 -4548.7904 LINE MINIMIZER BRACKET: DX 0.000454867 0.000338737 DU -1.14049 0.628654 DUDX -5140.99 -41.5192 3762.5 PRESSURE: 1323 -4678.94 -129.405 -107.198 -129.405 -4722.68 49.9705 -107.198 49.9705 -4297.72 GPRESSURE: 1323 -4655.17 -132.013 -104.121 -124.602 -4706.07 50.1077 -106.228 54.5778 -4285.16 ENERGY: 1323 2518.9187 3588.4659 5635.7617 11.5090 -89147.5496 1752.6549 0.0000 0.0000 0.0000 -75640.2395 0.0000 -75640.2395 -75640.2395 0.0000 -4566.4489 -4548.7994 329585.6008 -4566.4489 -4548.7994 LINE MINIMIZER BRACKET: DX 0.000454867 3.38737e-05 DU -1.14049 0.0128051 DUDX -5140.99 -41.5192 338.659 PRESSURE: 1324 -4679.31 -129.619 -107.319 -129.619 -4723.23 49.8506 -107.319 49.8506 -4297.68 GPRESSURE: 1324 -4655.35 -132.224 -104.358 -124.861 -4706.31 50.0073 -106.403 54.4839 -4284.72 ENERGY: 1324 2518.9159 3588.3783 5635.7839 11.5146 -89147.2802 1752.4339 0.0000 0.0000 0.0000 -75640.2536 0.0000 -75640.2536 -75640.2536 0.0000 -4566.7389 -4548.7936 329585.6008 -4566.7389 -4548.7936 LINE MINIMIZER BRACKET: DX 3.38737e-06 3.04863e-05 DU -0.00132015 0.0141253 DUDX -41.5192 -3.46042 338.659 LINE MINIMIZER REDUCING GRADIENT FROM 14931.9 TO 14.9319 PRESSURE: 1325 -4668.8 -134.691 -111.945 -134.691 -4709.16 52.295 -111.945 52.295 -4267.02 GPRESSURE: 1325 -4659.73 -136.582 -105.924 -128.335 -4704.33 49.8445 -107.08 53.3231 -4273.18 ENERGY: 1325 2516.5266 3589.1563 5634.9429 11.3876 -89156.2999 1757.0776 0.0000 0.0000 0.0000 -75647.2090 0.0000 -75647.2090 -75647.2090 0.0000 -4548.3266 -4545.7433 329585.6008 -4548.3266 -4545.7433 PRESSURE: 1326 -4662.41 -139.826 -116.761 -139.826 -4698.99 54.9788 -116.761 54.9788 -4240.77 GPRESSURE: 1326 -4664.72 -141.035 -107.642 -131.933 -4702.63 49.9637 -107.91 52.4331 -4262.71 ENERGY: 1326 2520.0758 3592.0605 5634.2032 11.3806 -89165.3588 1762.0896 0.0000 0.0000 0.0000 -75645.5491 0.0000 -75645.5491 -75645.5491 0.0000 -4534.0531 -4543.3566 329585.6008 -4534.0531 -4543.3566 LINE MINIMIZER BRACKET: DX 0.000754477 0.000754477 DU -6.95537 1.65985 DUDX -14931.9 -3563.86 7821.14 PRESSURE: 1327 -4666.44 -136.296 -113.405 -136.296 -4705.62 53.127 -113.405 53.127 -4258.46 GPRESSURE: 1327 -4661.27 -137.975 -106.429 -129.457 -4703.79 49.8753 -107.312 53.0493 -4269.86 ENERGY: 1327 2516.9892 3589.8275 5634.7034 11.3728 -89159.1281 1758.5871 0.0000 0.0000 0.0000 -75647.6481 0.0000 -75647.6481 -75647.6481 0.0000 -4543.5098 -4544.9737 329585.6008 -4543.5098 -4544.9737 LINE MINIMIZER BRACKET: DX 0.000233251 0.000521226 DU -0.43917 2.09902 DUDX -3563.86 -45.7568 7821.14 PRESSURE: 1328 -4665.97 -136.628 -113.726 -136.628 -4704.88 53.2941 -113.726 53.2941 -4256.63 GPRESSURE: 1328 -4661.62 -138.26 -106.537 -129.683 -4703.68 49.8631 -107.359 52.9682 -4269.15 ENERGY: 1328 2517.1702 3590.0052 5634.6512 11.3711 -89159.7662 1758.9292 0.0000 0.0000 0.0000 -75647.6393 0.0000 -75647.6393 -75647.6393 0.0000 -4542.4940 -4544.8156 329585.6008 -4542.4940 -4544.8156 LINE MINIMIZER BRACKET: DX 0.000233251 5.21226e-05 DU -0.43917 0.00884267 DUDX -3563.86 -45.7568 740.533 PRESSURE: 1329 -4666.4 -136.334 -113.434 -136.334 -4705.54 53.1475 -113.434 53.1475 -4258.28 GPRESSURE: 1329 -4661.31 -138.008 -106.436 -129.484 -4703.78 49.877 -107.312 53.0441 -4269.79 ENERGY: 1329 2517.0071 3589.8459 5634.6978 11.3726 -89159.2001 1758.6233 0.0000 0.0000 0.0000 -75647.6534 0.0000 -75647.6534 -75647.6534 0.0000 -4543.4060 -4544.9617 329585.6008 -4543.4060 -4544.9617 LINE MINIMIZER BRACKET: DX 5.53592e-06 4.65867e-05 DU -0.00530503 0.0141477 DUDX -45.7568 37.7179 740.533 PRESSURE: 1330 -4666.4 -136.33 -113.431 -136.33 -4705.55 53.1441 -113.431 53.1441 -4258.29 GPRESSURE: 1330 -4661.31 -138.005 -106.434 -129.482 -4703.78 49.8756 -107.311 53.0432 -4269.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2517.0053 3589.8440 5634.6983 11.3726 -89159.1922 1758.6197 0.0000 0.0000 0.0000 -75647.6522 0.0000 -75647.6522 -75647.6522 0.0000 -4543.4156 -4544.9621 329585.6008 -4543.4156 -4544.9621 LINE MINIMIZER BRACKET: DX 5.53592e-07 4.65867e-05 DU -0.00126003 0.0141477 DUDX 29.3879 37.7179 740.533 PRESSURE: 1331 -4666.4 -136.334 -113.434 -136.334 -4705.54 53.1475 -113.434 53.1475 -4258.28 GPRESSURE: 1331 -4661.31 -138.008 -106.436 -129.484 -4703.78 49.877 -107.312 53.0441 -4269.79 ENERGY: 1331 2517.0071 3589.8459 5634.6978 11.3726 -89159.2001 1758.6233 0.0000 0.0000 0.0000 -75647.6534 0.0000 -75647.6534 -75647.6534 0.0000 -4543.4060 -4544.9617 329585.6008 -4543.4060 -4544.9617 LINE MINIMIZER REDUCING GRADIENT FROM 14404 TO 14.404 PRESSURE: 1332 -4661.74 -135.187 -113.555 -135.187 -4707.01 53.0935 -113.555 53.0935 -4267.82 GPRESSURE: 1332 -4658.02 -136.283 -108.302 -127.448 -4704.55 49.2295 -109.206 51.8354 -4274.8 ENERGY: 1332 2516.8417 3591.0870 5634.2657 11.4313 -89166.8503 1761.1224 0.0000 0.0000 0.0000 -75652.1022 0.0000 -75652.1022 -75652.1022 0.0000 -4545.5248 -4545.7885 329585.6008 -4545.5248 -4545.7885 PRESSURE: 1333 -4658.3 -134.086 -113.608 -134.086 -4709.5 53.0259 -113.608 53.0259 -4278.38 GPRESSURE: 1333 -4655.09 -134.6 -110.111 -125.466 -4705.48 48.5862 -111.042 50.627 -4279.97 ENERGY: 1333 2517.9611 3592.7798 5633.8592 11.5322 -89174.5952 1763.7095 0.0000 0.0000 0.0000 -75654.7534 0.0000 -75654.7534 -75654.7534 0.0000 -4548.7290 -4546.8460 329585.6008 -4548.7290 -4546.8460 PRESSURE: 1334 -4654.2 -131.774 -113.616 -131.774 -4717.58 52.9046 -113.616 52.9046 -4302.68 GPRESSURE: 1334 -4649.39 -131.102 -113.673 -121.389 -4707.82 47.3384 -114.679 48.258 -4290.99 ENERGY: 1334 2524.0612 3597.5180 5633.1220 11.8606 -89190.1700 1769.1555 0.0000 0.0000 0.0000 -75654.4528 0.0000 -75654.4528 -75654.4528 0.0000 -4558.1545 -4549.4005 329585.6008 -4558.1545 -4549.4005 LINE MINIMIZER BRACKET: DX 0.000377835 0.00075567 DU -2.65121 0.300594 DUDX -9451.43 -4491.88 5453.04 PRESSURE: 1335 -4655.93 -133.034 -113.618 -133.034 -4712.69 52.9723 -113.618 52.9723 -4289.07 GPRESSURE: 1335 -4652.42 -133.007 -111.753 -123.605 -4706.46 48.0091 -112.713 49.5339 -4284.98 ENERGY: 1335 2520.1231 3594.7324 5633.5080 11.6621 -89181.7395 1766.1654 0.0000 0.0000 0.0000 -75655.5485 0.0000 -75655.5485 -75655.5485 0.0000 -4552.5648 -4547.9527 329585.6008 -4552.5648 -4547.9527 LINE MINIMIZER BRACKET: DX 0.000347097 0.000408572 DU -0.795117 1.09571 DUDX -4491.88 71.2431 5453.04 PRESSURE: 1336 -4656.13 -133.12 -113.636 -133.12 -4712.35 52.955 -113.636 52.955 -4287.96 GPRESSURE: 1336 -4652.68 -133.146 -111.608 -123.773 -4706.37 48.0432 -112.565 49.6203 -4284.47 ENERGY: 1336 2519.8580 3594.5200 5633.5422 11.6475 -89181.0266 1765.9164 0.0000 0.0000 0.0000 -75655.5425 0.0000 -75655.5425 -75655.5425 0.0000 -4552.1460 -4547.8397 329585.6008 -4552.1460 -4547.8397 LINE MINIMIZER BRACKET: DX 3.47097e-05 0.000408572 DU -0.00599579 1.09571 DUDX -385.556 71.2431 5453.04 PRESSURE: 1337 -4655.97 -133.042 -113.626 -133.042 -4712.66 52.9738 -113.626 52.9738 -4288.92 GPRESSURE: 1337 -4652.46 -133.023 -111.736 -123.625 -4706.47 48.018 -112.696 49.5506 -4284.91 ENERGY: 1337 2520.0837 3594.7011 5633.5130 11.6599 -89181.6439 1766.1290 0.0000 0.0000 0.0000 -75655.5571 0.0000 -75655.5571 -75655.5571 0.0000 -4552.5130 -4547.9460 329585.6008 -4552.5130 -4547.9460 LINE MINIMIZER BRACKET: DX 2.96421e-05 5.0676e-06 DU -0.0145815 0.00858574 DUDX -385.556 4.47589 71.2431 LINE MINIMIZER REDUCING GRADIENT FROM 14686.8 TO 14.6868 PRESSURE: 1338 -4655.57 -132.878 -110.904 -132.878 -4711.35 53.923 -110.904 53.923 -4293.03 GPRESSURE: 1338 -4651.39 -132.26 -109.406 -123.42 -4704.36 49.8521 -111.043 50.8388 -4286.06 ENERGY: 1338 2520.2443 3595.6392 5633.0873 11.7816 -89189.3227 1768.3725 0.0000 0.0000 0.0000 -75660.1979 0.0000 -75660.1979 -75660.1979 0.0000 -4553.3151 -4547.2699 329585.6008 -4553.3151 -4547.2699 PRESSURE: 1339 -4656.23 -132.745 -108.074 -132.745 -4711.02 54.8358 -108.074 54.8358 -4298.1 GPRESSURE: 1339 -4650.52 -131.535 -106.966 -123.261 -4702.34 51.6539 -109.275 52.094 -4287.34 ENERGY: 1339 2521.4733 3596.9739 5632.6845 11.9384 -89197.0379 1770.7041 0.0000 0.0000 0.0000 -75663.2637 0.0000 -75663.2637 -75663.2637 0.0000 -4555.1136 -4546.7337 329585.6008 -4555.1136 -4546.7337 PRESSURE: 1340 -4660.3 -132.38 -102.722 -132.38 -4713.16 56.6649 -102.722 56.6649 -4311.15 GPRESSURE: 1340 -4649 -130.007 -102.39 -122.9 -4698.39 55.2833 -106.037 54.6274 -4290.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2527.1338 3600.8338 5631.9466 12.3574 -89212.4419 1775.6387 0.0000 0.0000 0.0000 -75664.5316 0.0000 -75664.5316 -75664.5316 0.0000 -4561.5345 -4545.9100 329585.6008 -4561.5345 -4545.9100 PRESSURE: 1341 -4680.28 -131.619 -92.0098 -131.619 -4729 60.1378 -92.0098 60.1378 -4348.68 GPRESSURE: 1341 -4647.64 -126.985 -93.1666 -122.299 -4691.27 62.44 -99.4808 59.5849 -4297.8 ENERGY: 1341 2551.2613 3613.3180 5630.7331 13.6165 -89243.4555 1786.6514 0.0000 0.0000 0.0000 -75647.8752 0.0000 -75647.8752 -75647.8752 0.0000 -4585.9850 -4545.5684 329585.6008 -4585.9850 -4545.5684 LINE MINIMIZER BRACKET: DX 0.00073618 0.00147236 DU -1.26789 16.6564 DUDX -6046.97 2603.11 19972.2 PRESSURE: 1342 -4658.62 -132.497 -104.305 -132.497 -4712.02 56.1317 -104.305 56.1317 -4306.81 GPRESSURE: 1342 -4649.36 -130.471 -103.741 -123.011 -4699.47 54.2063 -106.986 53.8802 -4289.37 ENERGY: 1342 2524.9815 3599.5053 5632.1593 12.2166 -89207.7625 1774.1151 0.0000 0.0000 0.0000 -75664.7848 0.0000 -75664.7848 -75664.7848 0.0000 -4559.1508 -4546.0666 329585.6008 -4559.1508 -4546.0666 LINE MINIMIZER BRACKET: DX 0.000514655 0.000221526 DU -1.52106 0.253175 DUDX -6046.97 -1.25389 2603.11 LINE MINIMIZER REDUCING GRADIENT FROM 16158.6 TO 16.1586 PRESSURE: 1343 -4644.87 -130.235 -111.367 -130.235 -4705.51 54.7866 -111.367 54.7866 -4277.26 GPRESSURE: 1343 -4644.61 -127.246 -107.197 -122.202 -4703.83 54.1743 -111.473 52.8841 -4270.98 ENERGY: 1343 2521.6870 3599.2330 5631.4137 12.3270 -89214.0848 1777.4384 0.0000 0.0000 0.0000 -75671.9858 0.0000 -75671.9858 -75671.9858 0.0000 -4542.5458 -4539.8040 329585.6008 -4542.5458 -4539.8040 PRESSURE: 1344 -4635.72 -128.006 -118.256 -128.006 -4702.93 53.8902 -118.256 53.8902 -4252.05 GPRESSURE: 1344 -4640.73 -124.031 -110.466 -121.433 -4708.31 54.6011 -115.776 52.3362 -4253.34 ENERGY: 1344 2524.2011 3600.7307 5630.7441 12.5202 -89220.4508 1781.1622 0.0000 0.0000 0.0000 -75671.0926 0.0000 -75671.0926 -75671.0926 0.0000 -4530.2325 -4534.1252 329585.6008 -4530.2325 -4534.1252 LINE MINIMIZER BRACKET: DX 0.00069228 0.00069228 DU -7.20099 0.893218 DUDX -16158.6 -4585.96 7027.89 PRESSURE: 1345 -4640.71 -129.373 -114.002 -129.373 -4703.96 54.4114 -114.002 54.4114 -4266.9 GPRESSURE: 1345 -4642.95 -126.005 -108.421 -121.909 -4705.49 54.3169 -113.096 52.6441 -4263.99 ENERGY: 1345 2521.9762 3599.6068 5631.1433 12.3927 -89216.5305 1778.8428 0.0000 0.0000 0.0000 -75672.5687 0.0000 -75672.5687 -75672.5687 0.0000 -4537.1923 -4537.4794 329585.6008 -4537.1923 -4537.4794 LINE MINIMIZER BRACKET: DX 0.000270137 0.000422143 DU -0.582924 1.47614 DUDX -4585.96 -59.6388 7027.89 PRESSURE: 1346 -4640.13 -129.247 -114.416 -129.247 -4703.77 54.3624 -114.416 54.3624 -4265.33 GPRESSURE: 1346 -4642.71 -125.818 -108.614 -121.869 -4705.75 54.3486 -113.353 52.6157 -4262.9 ENERGY: 1346 2522.1013 3599.6896 5631.1021 12.4041 -89216.9086 1779.0679 0.0000 0.0000 0.0000 -75672.5436 0.0000 -75672.5436 -75672.5436 0.0000 -4536.4091 -4537.1198 329585.6008 -4536.4091 -4537.1198 LINE MINIMIZER BRACKET: DX 0.000270137 4.22143e-05 DU -0.582924 0.0250878 DUDX -4585.96 -59.6388 648.429 PRESSURE: 1347 -4640.65 -129.362 -114.039 -129.362 -4703.94 54.4097 -114.039 54.4097 -4266.75 GPRESSURE: 1347 -4642.93 -125.988 -108.436 -121.906 -4705.51 54.3238 -113.117 52.6442 -4263.9 ENERGY: 1347 2521.9877 3599.6148 5631.1392 12.3938 -89216.5699 1778.8652 0.0000 0.0000 0.0000 -75672.5691 0.0000 -75672.5691 -75672.5691 0.0000 -4537.1150 -4537.4452 329585.6008 -4537.1150 -4537.4452 LINE MINIMIZER BRACKET: DX 4.22143e-06 3.79928e-05 DU -0.000383307 0.0254712 DUDX -59.6388 11.1822 648.429 LINE MINIMIZER REDUCING GRADIENT FROM 15024.1 TO 15.0241 PRESSURE: 1348 -4631.31 -129.389 -111.507 -129.389 -4694.38 54.0569 -111.507 54.0569 -4266.26 GPRESSURE: 1348 -4638.91 -126.985 -105.977 -123.586 -4702.68 53.6119 -111.353 52.2282 -4266.37 ENERGY: 1348 2518.8783 3598.5038 5630.8062 12.1993 -89217.7810 1780.3503 0.0000 0.0000 0.0000 -75677.0431 0.0000 -75677.0431 -75677.0431 0.0000 -4530.6512 -4535.9867 329585.6008 -4530.6512 -4535.9867 PRESSURE: 1349 -4622.91 -129.344 -108.878 -129.344 -4685.91 53.7382 -108.878 53.7382 -4266.87 GPRESSURE: 1349 -4634.95 -127.9 -103.432 -125.185 -4700.03 52.9652 -109.503 51.8741 -4269.13 ENERGY: 1349 2516.9334 3597.8146 5630.4955 12.0402 -89219.0660 1781.9289 0.0000 0.0000 0.0000 -75679.8534 0.0000 -75679.8534 -75679.8534 0.0000 -4525.2313 -4534.7043 329585.6008 -4525.2313 -4534.7043 PRESSURE: 1350 -4609.02 -129.165 -103.628 -129.165 -4671.52 53.0854 -103.628 53.0854 -4270.93 GPRESSURE: 1350 -4627.39 -129.613 -98.3808 -128.299 -4694.56 51.7319 -105.835 51.2313 -4274.99 TIMING: 1350 CPU: 14.2551, 0.0101071/step Wall: 14.2551, 0.0101071/step, 0.00743998 hours remaining, 3682.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 2516.5332 3597.7034 5629.9430 11.8307 -89221.5519 1785.3752 0.0000 0.0000 0.0000 -75680.1663 0.0000 -75680.1663 -75680.1663 0.0000 -4517.1562 -4532.3128 329585.6008 -4517.1562 -4532.3128 PRESSURE: 1351 -4593.1 -128.42 -92.8073 -128.42 -4655.18 51.5812 -92.8073 51.5812 -4291.47 GPRESSURE: 1351 -4613.72 -132.533 -88.0506 -134.105 -4685.18 49.4303 -98.3352 50.1364 -4289.24 ENERGY: 1351 2529.6816 3602.5606 5629.1291 11.8674 -89227.2547 1793.4886 0.0000 0.0000 0.0000 -75660.5273 0.0000 -75660.5273 -75660.5273 0.0000 -4513.2503 -4529.3821 329585.6008 -4513.2503 -4529.3821 LINE MINIMIZER BRACKET: DX 0.00070887 0.00141774 DU -0.312894 19.639 DUDX -5394.33 4264.28 23715.4 PRESSURE: 1352 -4614.84 -129.274 -106.013 -129.274 -4677.51 53.3597 -106.013 53.3597 -4268.52 GPRESSURE: 1352 -4630.77 -128.87 -100.67 -126.916 -4696.96 52.2564 -107.498 51.4831 -4272.17 ENERGY: 1352 2516.1383 3597.5443 5630.1818 11.9074 -89220.3815 1783.7652 0.0000 0.0000 0.0000 -75680.8445 0.0000 -75680.8445 -75680.8445 0.0000 -4520.2912 -4533.3005 329585.6008 -4520.2912 -4533.3005 LINE MINIMIZER BRACKET: DX 0.000387682 0.000321189 DU -0.991057 0.678163 DUDX -5394.33 -116.65 4264.28 PRESSURE: 1353 -4614.24 -129.241 -105.768 -129.241 -4676.91 53.3354 -105.768 53.3354 -4268.72 GPRESSURE: 1353 -4630.44 -128.922 -100.434 -127.034 -4696.75 52.2067 -107.326 51.46 -4272.45 ENERGY: 1353 2516.1348 3597.5446 5630.1570 11.8983 -89220.5099 1783.9226 0.0000 0.0000 0.0000 -75680.8526 0.0000 -75680.8526 -75680.8526 0.0000 -4519.9559 -4533.2116 329585.6008 -4519.9559 -4533.2116 LINE MINIMIZER BRACKET: DX 3.21189e-05 0.00028907 DU -0.00809128 0.686254 DUDX -116.65 321.239 4264.28 PRESSURE: 1354 -4614.41 -129.246 -105.839 -129.246 -4677.09 53.3426 -105.839 53.3426 -4268.67 GPRESSURE: 1354 -4630.54 -128.903 -100.503 -126.996 -4696.82 52.2208 -107.376 51.4669 -4272.37 ENERGY: 1354 2516.1348 3597.5442 5630.1639 11.9009 -89220.4797 1783.8784 0.0000 0.0000 0.0000 -75680.8575 0.0000 -75680.8575 -75680.8575 0.0000 -4520.0558 -4533.2430 329585.6008 -4520.0558 -4533.2430 LINE MINIMIZER BRACKET: DX 2.3118e-05 9.00091e-06 DU -0.01304 0.0049487 DUDX -116.65 198.6 321.239 PRESSURE: 1355 -4614.45 -129.248 -105.867 -129.248 -4677.13 53.3389 -105.867 53.3389 -4268.64 GPRESSURE: 1355 -4630.56 -128.898 -100.53 -126.985 -4696.83 52.2195 -107.397 51.4635 -4272.34 ENERGY: 1355 2516.1350 3597.5441 5630.1663 11.9017 -89220.4587 1783.8636 0.0000 0.0000 0.0000 -75680.8481 0.0000 -75680.8481 -75680.8481 0.0000 -4520.0767 -4533.2409 329585.6008 -4520.0767 -4533.2409 LINE MINIMIZER BRACKET: DX 3.01e-06 9.00091e-06 DU -0.00946917 0.0049487 DUDX 157.51 198.6 321.239 PRESSURE: 1356 -4614.41 -129.246 -105.839 -129.246 -4677.09 53.3426 -105.839 53.3426 -4268.67 GPRESSURE: 1356 -4630.54 -128.903 -100.503 -126.996 -4696.82 52.2208 -107.376 51.4669 -4272.37 ENERGY: 1356 2516.1348 3597.5442 5630.1639 11.9009 -89220.4797 1783.8784 0.0000 0.0000 0.0000 -75680.8575 0.0000 -75680.8575 -75680.8575 0.0000 -4520.0558 -4533.2430 329585.6008 -4520.0558 -4533.2430 LINE MINIMIZER REDUCING GRADIENT FROM 14528.8 TO 14.5288 PRESSURE: 1357 -4621.26 -125.965 -109.652 -125.965 -4687.4 53.268 -109.652 53.268 -4257.49 GPRESSURE: 1357 -4626.42 -127.528 -104.066 -127.041 -4697.55 51.5193 -112.529 51.0969 -4253.22 ENERGY: 1357 2518.0887 3595.9034 5629.5923 11.4605 -89229.7566 1786.8797 0.0000 0.0000 0.0000 -75687.8319 0.0000 -75687.8319 -75687.8319 0.0000 -4522.0498 -4525.7304 329585.6008 -4522.0498 -4525.7304 PRESSURE: 1358 -4632.2 -122.513 -113.368 -122.513 -4701.4 53.0304 -113.368 53.0304 -4250.45 GPRESSURE: 1358 -4623.04 -125.975 -107.501 -126.921 -4698.49 50.7809 -117.559 50.6889 -4235.01 ENERGY: 1358 2524.5297 3595.7603 5629.1103 11.1737 -89239.2946 1790.2576 0.0000 0.0000 0.0000 -75688.4629 0.0000 -75688.4629 -75688.4629 0.0000 -4528.0147 -4518.8492 329585.6008 -4528.0147 -4518.8492 PRESSURE: 1359 -4665.52 -115.603 -120.794 -115.603 -4740.51 51.881 -120.794 51.881 -4247.86 GPRESSURE: 1359 -4617.75 -122.836 -114.271 -126.726 -4701.14 49.0091 -127.515 49.5617 -4200.41 ENERGY: 1359 2550.9141 3599.9664 5628.4337 11.0709 -89258.7318 1798.2141 0.0000 0.0000 0.0000 -75670.1327 0.0000 -75670.1327 -75670.1327 0.0000 -4551.2995 -4506.4340 329585.6008 -4551.2995 -4506.4340 LINE MINIMIZER BRACKET: DX 0.000704464 0.00140893 DU -0.631052 18.3302 DUDX -5375.45 3821.41 22375.6 PRESSURE: 1360 -4627.27 -123.861 -111.86 -123.861 -4695.22 53.1529 -111.86 53.1529 -4252.79 GPRESSURE: 1360 -4624.32 -126.556 -106.117 -126.917 -4698.02 51.092 -115.523 50.8669 -4242.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2521.3796 3595.6378 5629.2944 11.2712 -89235.3780 1788.8430 0.0000 0.0000 0.0000 -75688.9520 0.0000 -75688.9520 -75688.9520 0.0000 -4525.0957 -4521.5346 329585.6008 -4525.0957 -4521.5346 LINE MINIMIZER BRACKET: DX 0.000419121 0.000285344 DU -1.12007 0.489022 DUDX -5375.45 90.4788 3821.41 PRESSURE: 1361 -4626.58 -124.068 -111.639 -124.068 -4694.35 53.1639 -111.639 53.1639 -4253.17 GPRESSURE: 1361 -4624.49 -126.648 -105.913 -126.926 -4697.94 51.1334 -115.224 50.8871 -4243.32 ENERGY: 1361 2520.9790 3595.6405 5629.3228 11.2877 -89234.7884 1788.6406 0.0000 0.0000 0.0000 -75688.9178 0.0000 -75688.9178 -75688.9178 0.0000 -4524.7005 -4521.9166 329585.6008 -4524.7005 -4521.9166 LINE MINIMIZER BRACKET: DX 4.19121e-05 0.000285344 DU -0.0341676 0.489022 DUDX -456.969 90.4788 3821.41 PRESSURE: 1362 -4627.2 -123.872 -111.835 -123.872 -4695.13 53.1568 -111.835 53.1568 -4252.83 GPRESSURE: 1362 -4624.33 -126.555 -106.093 -126.908 -4698.01 51.099 -115.491 50.8715 -4242.37 ENERGY: 1362 2521.3388 3595.6379 5629.2972 11.2729 -89235.3163 1788.8227 0.0000 0.0000 0.0000 -75688.9468 0.0000 -75688.9468 -75688.9468 0.0000 -4525.0523 -4521.5693 329585.6008 -4525.0523 -4521.5693 LINE MINIMIZER BRACKET: DX 4.19121e-06 0.000285344 DU -0.00515916 0.489022 DUDX 35.7304 90.4788 3821.41 PRESSURE: 1363 -4627.27 -123.861 -111.86 -123.861 -4695.22 53.1529 -111.86 53.1529 -4252.79 GPRESSURE: 1363 -4624.32 -126.556 -106.117 -126.917 -4698.02 51.092 -115.523 50.8669 -4242.27 ENERGY: 1363 2521.3796 3595.6378 5629.2944 11.2712 -89235.3780 1788.8430 0.0000 0.0000 0.0000 -75688.9520 0.0000 -75688.9520 -75688.9520 0.0000 -4525.0957 -4521.5346 329585.6008 -4525.0957 -4521.5346 LINE MINIMIZER REDUCING GRADIENT FROM 14195.6 TO 14.1956 PRESSURE: 1364 -4640.72 -127.644 -116.014 -127.644 -4709.08 54.9662 -116.014 54.9662 -4260.37 GPRESSURE: 1364 -4622.72 -130.081 -109.748 -130.128 -4695.64 55.149 -119.554 55.5824 -4240.74 ENERGY: 1364 2524.7461 3594.3094 5628.7165 10.9916 -89246.0811 1791.3062 0.0000 0.0000 0.0000 -75696.0112 0.0000 -75696.0112 -75696.0112 0.0000 -4536.7259 -4519.7020 329585.6008 -4536.7259 -4519.7020 PRESSURE: 1365 -4657.85 -131.566 -120.005 -131.566 -4726.36 56.8626 -120.005 56.8626 -4271.46 GPRESSURE: 1365 -4621.6 -133.735 -113.214 -133.468 -4693.41 59.3368 -123.389 60.4446 -4239.64 ENERGY: 1365 2532.4505 3594.3888 5628.2049 10.8147 -89256.8392 1794.1461 0.0000 0.0000 0.0000 -75696.8342 0.0000 -75696.8342 -75696.8342 0.0000 -4551.8891 -4518.2173 329585.6008 -4551.8891 -4518.2173 PRESSURE: 1366 -4703.59 -139.152 -128.109 -139.152 -4771.12 61.339 -128.109 61.339 -4304.44 GPRESSURE: 1366 -4621.16 -140.791 -120.276 -139.869 -4689.35 68.5562 -131.111 71.0394 -4238.94 ENERGY: 1366 2560.8513 3598.7707 5627.3833 10.7756 -89278.7991 1801.0442 0.0000 0.0000 0.0000 -75679.9740 0.0000 -75679.9740 -75679.9740 0.0000 -4593.0493 -4516.4845 329585.6008 -4593.0493 -4516.4845 LINE MINIMIZER BRACKET: DX 0.000704281 0.00140856 DU -0.82297 16.8602 DUDX -5474.21 3263.87 20824.4 PRESSURE: 1367 -4651.02 -130.126 -118.565 -130.126 -4719.54 56.1235 -118.565 56.1235 -4266.9 GPRESSURE: 1367 -4621.87 -132.395 -111.969 -132.243 -4694.15 57.7474 -122.012 58.6033 -4239.93 ENERGY: 1367 2529.1098 3594.1958 5628.3855 10.8678 -89252.8072 1793.0554 0.0000 0.0000 0.0000 -75697.1929 0.0000 -75697.1929 -75697.1929 0.0000 -4545.8209 -4518.6512 329585.6008 -4545.8209 -4518.6512 LINE MINIMIZER BRACKET: DX 0.000444977 0.000259305 DU -1.1817 0.358726 DUDX -5474.21 43.8376 3263.87 PRESSURE: 1368 -4649.93 -129.877 -118.31 -129.877 -4718.48 56.0013 -118.31 56.0013 -4266.19 GPRESSURE: 1368 -4621.95 -132.163 -111.746 -132.032 -4694.34 57.4801 -121.766 58.2924 -4240.01 ENERGY: 1368 2528.5955 3594.1819 5628.4174 10.8783 -89252.1487 1792.8736 0.0000 0.0000 0.0000 -75697.2019 0.0000 -75697.2019 -75697.2019 0.0000 -4544.8657 -4518.7677 329585.6008 -4544.8657 -4518.7677 LINE MINIMIZER BRACKET: DX 0.000400479 4.44977e-05 DU -1.19075 0.00905523 DUDX -5474.21 -508.183 43.8376 PRESSURE: 1369 -4650.3 -129.972 -118.393 -129.972 -4718.85 56.0428 -118.393 56.0428 -4266.44 GPRESSURE: 1369 -4621.91 -132.253 -111.817 -132.114 -4694.27 57.5731 -121.846 58.4022 -4239.98 ENERGY: 1369 2528.7772 3594.1862 5628.4060 10.8745 -89252.3764 1792.9384 0.0000 0.0000 0.0000 -75697.1942 0.0000 -75697.1942 -75697.1942 0.0000 -4545.1964 -4518.7171 329585.6008 -4545.1964 -4518.7171 LINE MINIMIZER BRACKET: DX 0.000400479 1.5887e-05 DU -1.19075 0.00779007 DUDX -5474.21 -508.183 -311.105 PRESSURE: 1370 -4649.93 -129.877 -118.31 -129.877 -4718.48 56.0013 -118.31 56.0013 -4266.19 GPRESSURE: 1370 -4621.95 -132.163 -111.746 -132.032 -4694.34 57.4801 -121.766 58.2924 -4240.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2528.5955 3594.1819 5628.4174 10.8783 -89252.1487 1792.8736 0.0000 0.0000 0.0000 -75697.2019 0.0000 -75697.2019 -75697.2019 0.0000 -4544.8657 -4518.7677 329585.6008 -4544.8657 -4518.7677 LINE MINIMIZER REDUCING GRADIENT FROM 13351 TO 13.351 PRESSURE: 1371 -4647.28 -130.216 -112.212 -130.216 -4710.89 55.7072 -112.212 55.7072 -4267.81 GPRESSURE: 1371 -4625.12 -132.581 -108.662 -131.878 -4691.92 58.7109 -117.127 61.2387 -4249.55 ENERGY: 1371 2525.8398 3591.9319 5627.8241 10.9029 -89255.3632 1794.4928 0.0000 0.0000 0.0000 -75704.3717 0.0000 -75704.3717 -75704.3717 0.0000 -4541.9918 -4522.1945 329585.6008 -4541.9918 -4522.1945 PRESSURE: 1372 -4647.88 -130.465 -106.217 -130.465 -4706.31 55.4185 -106.217 55.4185 -4272.41 GPRESSURE: 1372 -4628.65 -132.922 -105.632 -131.653 -4689.58 59.9757 -112.523 64.2125 -4259.33 ENERGY: 1372 2526.7449 3590.9580 5627.2903 11.0090 -89258.5811 1796.4483 0.0000 0.0000 0.0000 -75706.1306 0.0000 -75706.1306 -75706.1306 0.0000 -4542.2003 -4525.8549 329585.6008 -4542.2003 -4525.8549 PRESSURE: 1373 -4659.16 -130.527 -94.6094 -130.527 -4706.99 54.7493 -94.6094 54.7493 -4291.03 GPRESSURE: 1373 -4637.16 -133.195 -99.7932 -130.782 -4686.02 62.5037 -103.521 70.1244 -4280.08 ENERGY: 1373 2539.5423 3592.8407 5626.4019 11.4629 -89265.5413 1801.4427 0.0000 0.0000 0.0000 -75693.8507 0.0000 -75693.8507 -75693.8507 0.0000 -4552.3945 -4534.4207 329585.6008 -4552.3945 -4534.4207 LINE MINIMIZER BRACKET: DX 0.000728095 0.00145619 DU -1.75881 12.2798 DUDX -6089.32 1191.02 15840.1 PRESSURE: 1374 -4647.51 -130.434 -107.197 -130.434 -4706.81 55.4712 -107.197 55.4712 -4271.45 GPRESSURE: 1374 -4628 -132.878 -106.127 -131.699 -4689.91 59.7697 -113.276 63.726 -4257.7 ENERGY: 1374 2526.3431 3591.0309 5627.3743 10.9859 -89258.0232 1796.1015 0.0000 0.0000 0.0000 -75706.1875 0.0000 -75706.1875 -75706.1875 0.0000 -4541.9234 -4525.2036 329585.6008 -4541.9234 -4525.2036 LINE MINIMIZER BRACKET: DX 0.000607876 0.000120219 DU -1.81578 0.0569713 DUDX -6089.32 -12.862 1191.02 LINE MINIMIZER REDUCING GRADIENT FROM 17403.7 TO 17.4037 PRESSURE: 1375 -4629.67 -124.008 -110.868 -124.008 -4705.52 55.2963 -110.868 55.2963 -4242.67 GPRESSURE: 1375 -4618.73 -126.471 -111.78 -125.96 -4695.48 58.9626 -118.162 63.8164 -4238.51 ENERGY: 1375 2523.4426 3588.9618 5626.6754 11.2697 -89261.6312 1797.8988 0.0000 0.0000 0.0000 -75713.3828 0.0000 -75713.3828 -75713.3828 0.0000 -4525.9527 -4517.5726 329585.6008 -4525.9527 -4517.5726 PRESSURE: 1376 -4615.77 -117.49 -114.424 -117.49 -4708.45 55.2573 -114.424 55.2573 -4218.2 GPRESSURE: 1376 -4609.58 -119.972 -117.238 -120.147 -4701.41 58.3478 -122.859 64.0933 -4219.99 ENERGY: 1376 2525.6799 3588.5783 5626.0557 11.6867 -89265.3019 1800.2057 0.0000 0.0000 0.0000 -75713.0955 0.0000 -75713.0955 -75713.0955 0.0000 -4514.1434 -4510.3285 329585.6008 -4514.1434 -4510.3285 LINE MINIMIZER BRACKET: DX 0.000617814 0.000617814 DU -7.19529 0.28729 DUDX -17403.7 -5504.81 6446.13 PRESSURE: 1377 -4622.64 -120.993 -112.514 -120.993 -4706.26 55.2792 -112.514 55.2792 -4230.85 GPRESSURE: 1377 -4614.37 -123.464 -114.313 -123.265 -4698.09 58.6724 -120.344 63.9414 -4229.87 ENERGY: 1377 2523.8354 3588.5757 5626.3798 11.4455 -89263.2503 1798.8971 0.0000 0.0000 0.0000 -75714.1168 0.0000 -75714.1168 -75714.1168 0.0000 -4519.9163 -4514.1108 329585.6008 -4519.9163 -4514.1108 LINE MINIMIZER BRACKET: DX 0.000284845 0.000332969 DU -0.733944 1.02123 DUDX -5504.81 -2.45933 6446.13 LINE MINIMIZER REDUCING GRADIENT FROM 14895.3 TO 14.8953 PRESSURE: 1378 -4621.96 -123.694 -111.737 -123.694 -4706.08 55.5543 -111.737 55.5543 -4237.94 GPRESSURE: 1378 -4613.14 -125.558 -113.147 -125.054 -4696.48 58.5624 -119.402 64.1134 -4234.42 ENERGY: 1378 2523.1989 3589.0068 5626.0099 11.5791 -89268.2281 1800.0678 0.0000 0.0000 0.0000 -75718.3656 0.0000 -75718.3656 -75718.3656 0.0000 -4521.9937 -4514.6768 329585.6008 -4521.9937 -4514.6768 PRESSURE: 1379 -4622.14 -126.32 -111.042 -126.32 -4706.68 55.8519 -111.042 55.8519 -4245.95 GPRESSURE: 1379 -4611.92 -127.567 -112.062 -126.758 -4694.78 58.4867 -118.53 64.3106 -4239.08 ENERGY: 1379 2523.5751 3589.7788 5625.6605 11.7410 -89273.2002 1801.3570 0.0000 0.0000 0.0000 -75721.0878 0.0000 -75721.0878 -75721.0878 0.0000 -4524.9259 -4515.2594 329585.6008 -4524.9259 -4515.2594 PRESSURE: 1380 -4625.16 -131.523 -109.566 -131.523 -4710.83 56.6016 -109.566 56.6016 -4264.49 GPRESSURE: 1380 -4609.6 -131.515 -109.808 -130.109 -4691.76 58.5169 -116.686 64.8627 -4248.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2527.3743 3592.3445 5625.0239 12.1480 -89283.2599 1804.3083 0.0000 0.0000 0.0000 -75722.0608 0.0000 -75722.0608 -75722.0608 0.0000 -4533.4931 -4516.6154 329585.6008 -4533.4931 -4516.6154 PRESSURE: 1381 -4642.06 -141.452 -107.095 -141.452 -4729.85 58.6319 -107.095 58.6319 -4312.28 GPRESSURE: 1381 -4605.59 -138.825 -105.782 -136.264 -4686.16 59.2365 -113.435 66.5555 -4268.31 ENERGY: 1381 2547.2310 3601.5589 5624.0028 13.2890 -89303.9363 1811.8522 0.0000 0.0000 0.0000 -75706.0025 0.0000 -75706.0025 -75706.0025 0.0000 -4561.3991 -4520.0190 329585.6008 -4561.3991 -4520.0190 LINE MINIMIZER BRACKET: DX 0.000663987 0.00132797 DU -0.972948 16.0582 DUDX -6006.7 2950.82 21146.8 PRESSURE: 1382 -4623.66 -129.816 -110.046 -129.816 -4709.01 56.3048 -110.046 56.3048 -4257.89 GPRESSURE: 1382 -4610.26 -130.231 -110.551 -129.023 -4692.72 58.4578 -117.29 64.629 -4245.3 ENERGY: 1382 2525.6524 3591.3358 5625.2273 11.9997 -89279.8463 1803.2654 0.0000 0.0000 0.0000 -75722.3657 0.0000 -75722.3657 -75722.3657 0.0000 -4530.1899 -4516.0936 329585.6008 -4530.1899 -4516.0936 LINE MINIMIZER BRACKET: DX 0.000442152 0.000221835 DU -1.27788 0.304932 DUDX -6006.7 -50.4377 2950.82 PRESSURE: 1383 -4623.78 -130.003 -109.977 -130.003 -4709.18 56.3391 -109.977 56.3391 -4258.53 GPRESSURE: 1383 -4610.17 -130.376 -110.455 -129.148 -4692.63 58.4698 -117.208 64.6572 -4245.62 ENERGY: 1383 2525.8041 3591.4298 5625.2066 12.0140 -89280.1813 1803.3670 0.0000 0.0000 0.0000 -75722.3597 0.0000 -75722.3597 -75722.3597 0.0000 -4530.4957 -4516.1384 329585.6008 -4530.4957 -4516.1384 LINE MINIMIZER BRACKET: DX 0.000442152 2.21835e-05 DU -1.27788 0.00602502 DUDX -6006.7 -50.4377 249.437 PRESSURE: 1384 -4623.68 -129.836 -110.036 -129.836 -4709.03 56.3047 -110.036 56.3047 -4257.96 GPRESSURE: 1384 -4610.25 -130.247 -110.537 -129.038 -4692.71 58.4552 -117.278 64.6281 -4245.34 ENERGY: 1384 2525.6674 3591.3451 5625.2253 12.0012 -89279.8807 1803.2755 0.0000 0.0000 0.0000 -75722.3663 0.0000 -75722.3663 -75722.3663 0.0000 -4530.2213 -4516.0991 329585.6008 -4530.2213 -4516.0991 LINE MINIMIZER BRACKET: DX 2.21835e-06 1.99652e-05 DU -0.000568048 0.00659307 DUDX -50.4377 -20.4454 249.437 PRESSURE: 1385 -4623.68 -129.858 -110.029 -129.858 -4709.04 56.3107 -110.029 56.3107 -4258.01 GPRESSURE: 1385 -4610.24 -130.266 -110.529 -129.054 -4692.7 58.4592 -117.27 64.6336 -4245.36 ENERGY: 1385 2525.6809 3591.3535 5625.2234 12.0024 -89279.9087 1803.2846 0.0000 0.0000 0.0000 -75722.3638 0.0000 -75722.3638 -75722.3638 0.0000 -4530.2462 -4516.1005 329585.6008 -4530.2462 -4516.1005 LINE MINIMIZER BRACKET: DX 2.21835e-06 1.99652e-06 DU -0.000568048 0.00247646 DUDX -50.4377 -20.4454 6.62823 LINE MINIMIZER REDUCING GRADIENT FROM 14070.4 TO 14.0704 PRESSURE: 1386 -4629.7 -130.411 -112.801 -130.411 -4708.29 57.6342 -112.801 57.6342 -4268.01 GPRESSURE: 1386 -4613.16 -129.276 -112.203 -126.914 -4690.49 60.6078 -117.812 66.9155 -4253.24 ENERGY: 1386 2525.9934 3593.8148 5624.5311 12.0674 -89290.9013 1805.4717 0.0000 0.0000 0.0000 -75729.0230 0.0000 -75729.0230 -75729.0230 0.0000 -4535.3312 -4518.9644 329585.6008 -4535.3312 -4518.9644 PRESSURE: 1387 -4639.2 -130.807 -115.669 -130.807 -4710.78 58.8597 -115.669 58.8597 -4281.4 GPRESSURE: 1387 -4616.42 -128.08 -113.937 -124.585 -4688.36 62.6943 -118.405 69.1052 -4261.56 ENERGY: 1387 2530.0760 3597.6536 5623.9069 12.2224 -89301.9909 1808.0758 0.0000 0.0000 0.0000 -75730.0562 0.0000 -75730.0562 -75730.0562 0.0000 -4543.7934 -4522.1115 329585.6008 -4543.7934 -4522.1115 PRESSURE: 1388 -4668.5 -131.373 -121.688 -131.373 -4726 61.0908 -121.688 61.0908 -4318.33 GPRESSURE: 1388 -4623.74 -125.314 -117.594 -119.58 -4684.89 66.6752 -119.745 73.2883 -4279.33 ENERGY: 1388 2549.5487 3609.4677 5622.8661 12.8129 -89324.6360 1814.6541 0.0000 0.0000 0.0000 -75715.2866 0.0000 -75715.2866 -75715.2866 0.0000 -4570.9420 -4529.3198 329585.6008 -4570.9420 -4529.3198 LINE MINIMIZER BRACKET: DX 0.000671224 0.00134245 DU -1.03317 14.7696 DUDX -5790.78 2527.23 19325.6 PRESSURE: 1389 -4635.83 -130.7 -114.792 -130.7 -4709.65 58.5003 -114.792 58.5003 -4276.91 GPRESSURE: 1389 -4615.33 -128.472 -113.416 -125.329 -4689 62.0625 -118.241 68.4471 -4258.96 ENERGY: 1389 2528.4038 3596.3131 5624.0935 12.1645 -89298.5272 1807.2203 0.0000 0.0000 0.0000 -75730.3320 0.0000 -75730.3320 -75730.3320 0.0000 -4540.7952 -4521.0969 329585.6008 -4540.7952 -4521.0969 LINE MINIMIZER BRACKET: DX 0.000462648 0.000208577 DU -1.309 0.275828 DUDX -5790.78 -62.5305 2527.23 PRESSURE: 1390 -4636.17 -130.725 -114.87 -130.725 -4709.75 58.539 -114.87 58.539 -4277.37 GPRESSURE: 1390 -4615.46 -128.448 -113.458 -125.269 -4688.94 62.1294 -118.247 68.5154 -4259.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2528.5546 3596.4412 5624.0745 12.1699 -89298.8861 1807.3040 0.0000 0.0000 0.0000 -75730.3419 0.0000 -75730.3419 -75730.3419 0.0000 -4541.0956 -4521.2121 329585.6008 -4541.0956 -4521.2121 LINE MINIMIZER BRACKET: DX 2.08577e-05 0.000187719 DU -0.00991976 0.285748 DUDX -62.5305 196.249 2527.23 PRESSURE: 1391 -4636.12 -130.719 -114.861 -130.719 -4709.73 58.5324 -114.861 58.5324 -4277.3 GPRESSURE: 1391 -4615.44 -128.449 -113.455 -125.275 -4688.94 62.1187 -118.248 68.5042 -4259.2 ENERGY: 1391 2528.5324 3596.4224 5624.0773 12.1691 -89298.8316 1807.2917 0.0000 0.0000 0.0000 -75730.3387 0.0000 -75730.3387 -75730.3387 0.0000 -4541.0491 -4521.1928 329585.6008 -4541.0491 -4521.1928 LINE MINIMIZER BRACKET: DX 3.04632e-06 0.000187719 DU -0.00319172 0.285748 DUDX 158.457 196.249 2527.23 PRESSURE: 1392 -4636.17 -130.725 -114.87 -130.725 -4709.75 58.539 -114.87 58.539 -4277.37 GPRESSURE: 1392 -4615.46 -128.448 -113.458 -125.269 -4688.94 62.1294 -118.247 68.5154 -4259.24 ENERGY: 1392 2528.5546 3596.4412 5624.0745 12.1699 -89298.8861 1807.3040 0.0000 0.0000 0.0000 -75730.3419 0.0000 -75730.3419 -75730.3419 0.0000 -4541.0956 -4521.2121 329585.6008 -4541.0956 -4521.2121 LINE MINIMIZER REDUCING GRADIENT FROM 14281 TO 14.281 PRESSURE: 1393 -4621.29 -130.685 -114.809 -130.685 -4699.46 58.9012 -114.809 58.9012 -4253.09 GPRESSURE: 1393 -4611.88 -128.989 -113.679 -127.093 -4691.86 61.4841 -116.574 67.6215 -4246.59 ENERGY: 1393 2525.4945 3597.6823 5623.4027 11.9238 -89303.9503 1808.7101 0.0000 0.0000 0.0000 -75736.7368 0.0000 -75736.7368 -75736.7368 0.0000 -4524.6136 -4516.7762 329585.6008 -4524.6136 -4516.7762 PRESSURE: 1394 -4609.56 -130.517 -114.796 -130.517 -4692.82 59.2318 -114.796 59.2318 -4232.69 GPRESSURE: 1394 -4608.21 -129.415 -113.915 -128.816 -4695.13 60.8271 -114.917 66.7187 -4234.81 ENERGY: 1394 2526.1916 3600.3023 5622.8221 11.8020 -89309.2676 1810.5948 0.0000 0.0000 0.0000 -75737.5547 0.0000 -75737.5547 -75737.5547 0.0000 -4511.6899 -4512.7189 329585.6008 -4511.6899 -4512.7189 PRESSURE: 1395 -4595.53 -129.425 -115.178 -129.425 -4690.38 59.9889 -115.178 59.9889 -4202.64 GPRESSURE: 1395 -4600.38 -129.524 -114.647 -131.555 -4702.64 59.6943 -111.976 65.0371 -4213.02 ENERGY: 1395 2538.8583 3609.6768 5621.9512 11.9290 -89320.5722 1816.0375 0.0000 0.0000 0.0000 -75722.1195 0.0000 -75722.1195 -75722.1195 0.0000 -4496.1817 -4505.3466 329585.6008 -4496.1817 -4505.3466 LINE MINIMIZER BRACKET: DX 0.000652575 0.00130515 DU -0.817865 15.4352 DUDX -5656.2 3036.18 20741.3 PRESSURE: 1396 -4613.26 -130.602 -114.78 -130.602 -4694.72 59.1109 -114.78 59.1109 -4239.54 GPRESSURE: 1396 -4609.43 -129.288 -113.817 -128.228 -4693.9 61.0569 -115.489 67.0336 -4238.96 ENERGY: 1396 2525.5155 3599.2175 5623.0169 11.8309 -89307.3407 1809.8699 0.0000 0.0000 0.0000 -75737.8900 0.0000 -75737.8900 -75737.8900 0.0000 -4515.8411 -4514.0971 329585.6008 -4515.8411 -4514.0971 LINE MINIMIZER BRACKET: DX 0.000421621 0.000230953 DU -1.15316 0.335299 DUDX -5656.2 -49.868 3036.18 PRESSURE: 1397 -4612.88 -130.595 -114.772 -130.595 -4694.53 59.1263 -114.772 59.1263 -4238.81 GPRESSURE: 1397 -4609.33 -129.302 -113.818 -128.29 -4694.04 61.0375 -115.423 67.0062 -4238.52 ENERGY: 1397 2525.5619 3599.3182 5622.9969 11.8273 -89307.5328 1809.9395 0.0000 0.0000 0.0000 -75737.8890 0.0000 -75737.8890 -75737.8890 0.0000 -4515.4072 -4513.9591 329585.6008 -4515.4072 -4513.9591 LINE MINIMIZER BRACKET: DX 0.000421621 2.30953e-05 DU -1.15316 0.001013 DUDX -5656.2 -49.868 258.359 PRESSURE: 1398 -4613.16 -130.594 -114.77 -130.594 -4694.67 59.1188 -114.77 59.1188 -4239.36 GPRESSURE: 1398 -4609.4 -129.286 -113.81 -128.239 -4693.94 61.0556 -115.463 67.03 -4238.85 ENERGY: 1398 2525.5273 3599.2441 5623.0116 11.8299 -89307.3935 1809.8883 0.0000 0.0000 0.0000 -75737.8922 0.0000 -75737.8922 -75737.8922 0.0000 -4515.7273 -4514.0626 329585.6008 -4515.7273 -4514.0626 LINE MINIMIZER BRACKET: DX 6.14384e-06 1.69515e-05 DU -0.00214368 0.00315668 DUDX -49.868 32.1253 258.359 PRESSURE: 1399 -4613.17 -130.595 -114.771 -130.595 -4694.67 59.1189 -114.771 59.1189 -4239.37 GPRESSURE: 1399 -4609.41 -129.286 -113.81 -128.238 -4693.93 61.0566 -115.465 67.0312 -4238.86 ENERGY: 1399 2525.5261 3599.2414 5623.0121 11.8300 -89307.3879 1809.8865 0.0000 0.0000 0.0000 -75737.8917 0.0000 -75737.8917 -75737.8917 0.0000 -4515.7383 -4514.0658 329585.6008 -4515.7383 -4514.0658 LINE MINIMIZER BRACKET: DX 6.14384e-07 1.69515e-05 DU -0.000503348 0.00315668 DUDX 23.9319 32.1253 258.359 PRESSURE: 1400 -4613.16 -130.594 -114.77 -130.594 -4694.67 59.1188 -114.77 59.1188 -4239.36 GPRESSURE: 1400 -4609.4 -129.286 -113.81 -128.239 -4693.94 61.0556 -115.463 67.03 -4238.85 TIMING: 1400 CPU: 14.7575, 0.010049/step Wall: 14.7575, 0.010049/step, 0.00725764 hours remaining, 3682.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 2525.5273 3599.2441 5623.0116 11.8299 -89307.3934 1809.8883 0.0000 0.0000 0.0000 -75737.8921 0.0000 -75737.8921 -75737.8921 0.0000 -4515.7273 -4514.0626 329585.6008 -4515.7273 -4514.0626 LINE MINIMIZER REDUCING GRADIENT FROM 13807 TO 13.807 PRESSURE: 1401 -4596.27 -131.573 -111.971 -131.573 -4674.52 59.6178 -111.971 59.6178 -4249.79 GPRESSURE: 1401 -4605.22 -130.482 -110.866 -130.369 -4686.35 58.7594 -111.599 63.0269 -4251.93 ENERGY: 1401 2520.4610 3600.2107 5622.3108 11.6000 -89310.3310 1811.7309 0.0000 0.0000 0.0000 -75744.0177 0.0000 -75744.0177 -75744.0177 0.0000 -4506.8585 -4514.5000 329585.6008 -4506.8585 -4514.5000 PRESSURE: 1402 -4582.7 -132.379 -109.262 -132.379 -4658.11 60.0801 -109.262 60.0801 -4263.89 GPRESSURE: 1402 -4601.3 -131.503 -107.958 -132.314 -4679.32 56.431 -107.795 58.9508 -4265.73 ENERGY: 1402 2519.3989 3602.6514 5621.6776 11.4604 -89313.5254 1814.0010 0.0000 0.0000 0.0000 -75744.3361 0.0000 -75744.3361 -75744.3361 0.0000 -4501.5656 -4515.4496 329585.6008 -4501.5656 -4515.4496 PRESSURE: 1403 -4564.59 -133.809 -104.475 -133.809 -4635.92 60.9204 -104.475 60.9204 -4302.51 GPRESSURE: 1403 -4593.17 -133.27 -102.64 -136.015 -4666.35 51.6199 -100.768 50.5965 -4294.86 ENERGY: 1403 2529.2688 3611.9672 5620.6213 11.4578 -89320.2304 1819.9947 0.0000 0.0000 0.0000 -75726.9206 0.0000 -75726.9206 -75726.9206 0.0000 -4501.0069 -4518.1240 329585.6008 -4501.0069 -4518.1240 LINE MINIMIZER BRACKET: DX 0.00065942 0.00131884 DU -0.318346 17.4154 DUDX -4866.22 4122.39 22320.8 PRESSURE: 1404 -4588.41 -132.056 -110.439 -132.056 -4665.04 59.8761 -110.439 59.8761 -4257.19 GPRESSURE: 1404 -4603.07 -131.088 -109.232 -131.482 -4682.45 57.4788 -109.462 60.7816 -4259.52 ENERGY: 1404 2519.3797 3601.3765 5621.9525 11.5116 -89312.1068 1812.9297 0.0000 0.0000 0.0000 -75744.9567 0.0000 -75744.9567 -75744.9567 0.0000 -4503.5452 -4515.0148 329585.6008 -4503.5452 -4515.0148 LINE MINIMIZER BRACKET: DX 0.000364274 0.000295146 DU -0.939005 0.620659 DUDX -4866.22 91.9269 4122.39 PRESSURE: 1405 -4589.13 -131.996 -110.589 -131.996 -4665.91 59.8169 -110.589 59.8169 -4256.39 GPRESSURE: 1405 -4603.26 -131.015 -109.394 -131.359 -4682.81 57.5731 -109.672 60.9739 -4258.75 ENERGY: 1405 2519.4329 3601.2397 5621.9874 11.5192 -89311.9110 1812.8037 0.0000 0.0000 0.0000 -75744.9280 0.0000 -75744.9280 -75744.9280 0.0000 -4503.8104 -4514.9392 329585.6008 -4503.8104 -4514.9392 LINE MINIMIZER BRACKET: DX 3.64274e-05 0.000295146 DU -0.0286886 0.620659 DUDX -404.661 91.9269 4122.39 PRESSURE: 1406 -4588.48 -132.049 -110.452 -132.049 -4665.13 59.8724 -110.452 59.8724 -4257.11 GPRESSURE: 1406 -4603.09 -131.08 -109.246 -131.469 -4682.49 57.4907 -109.481 60.8032 -4259.45 ENERGY: 1406 2519.3845 3601.3627 5621.9560 11.5124 -89312.0899 1812.9170 0.0000 0.0000 0.0000 -75744.9574 0.0000 -75744.9574 -75744.9574 0.0000 -4503.5745 -4515.0106 329585.6008 -4503.5745 -4515.0106 LINE MINIMIZER BRACKET: DX 3.27847e-05 3.64274e-06 DU -0.0293703 0.000681715 DUDX -404.661 42.2712 91.9269 PRESSURE: 1407 -4588.54 -132.051 -110.464 -132.051 -4665.21 59.8627 -110.464 59.8627 -4257.04 GPRESSURE: 1407 -4603.1 -131.08 -109.259 -131.465 -4682.52 57.4946 -109.499 60.8158 -4259.38 ENERGY: 1407 2519.3889 3601.3502 5621.9591 11.5130 -89312.0705 1812.9056 0.0000 0.0000 0.0000 -75744.9537 0.0000 -75744.9537 -75744.9537 0.0000 -4503.5960 -4515.0015 329585.6008 -4503.5960 -4515.0015 LINE MINIMIZER BRACKET: DX 3.27847e-06 3.64274e-06 DU -0.00373351 0.000681715 DUDX -2.4238 42.2712 91.9269 LINE MINIMIZER REDUCING GRADIENT FROM 13618.1 TO 13.6181 PRESSURE: 1408 -4585.06 -129.237 -115.324 -129.237 -4664.6 62.9096 -115.324 62.9096 -4252.02 GPRESSURE: 1408 -4596.29 -127.192 -112.817 -127.591 -4677.51 60.9105 -113.215 61.0923 -4251.91 ENERGY: 1408 2519.3510 3601.4392 5621.2216 11.2900 -89318.9158 1814.4146 0.0000 0.0000 0.0000 -75751.1994 0.0000 -75751.1994 -75751.1994 0.0000 -4500.5602 -4508.5688 329585.6008 -4500.5602 -4508.5688 PRESSURE: 1409 -4585 -126.444 -120.329 -126.444 -4667.75 65.8823 -120.329 65.8823 -4250.15 GPRESSURE: 1409 -4589.83 -123.304 -116.481 -123.718 -4673.16 64.2242 -117.037 61.2452 -4244.68 ENERGY: 1409 2523.0363 3602.8238 5620.5507 11.1341 -89325.9185 1816.2715 0.0000 0.0000 0.0000 -75752.1022 0.0000 -75752.1022 -75752.1022 0.0000 -4500.9663 -4502.5609 329585.6008 -4500.9663 -4502.5609 PRESSURE: 1410 -4594.9 -120.857 -130.338 -120.857 -4684.61 71.7221 -130.338 71.7221 -4255.84 GPRESSURE: 1410 -4577.72 -115.518 -123.664 -115.985 -4665.71 70.667 -124.589 61.2487 -4230.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2541.6392 3609.4925 5619.4101 11.0224 -89340.1718 1821.0992 0.0000 0.0000 0.0000 -75737.5085 0.0000 -75737.5085 -75737.5085 0.0000 -4511.7825 -4491.4611 329585.6008 -4511.7825 -4491.4611 LINE MINIMIZER BRACKET: DX 0.000655451 0.0013109 DU -0.902776 14.5937 DUDX -5456.44 2754.18 19358.6 PRESSURE: 1411 -4584.59 -127.353 -118.687 -127.353 -4666.34 64.9109 -118.687 64.9109 -4250.37 GPRESSURE: 1411 -4591.89 -124.577 -115.287 -124.989 -4674.59 63.1438 -115.796 61.2221 -4247.01 ENERGY: 1411 2521.3934 3602.2182 5620.7669 11.1786 -89323.5508 1815.6129 0.0000 0.0000 0.0000 -75752.3808 0.0000 -75752.3808 -75752.3808 0.0000 -4500.4304 -4504.4997 329585.6008 -4500.4304 -4504.4997 LINE MINIMIZER BRACKET: DX 0.00043698 0.000218471 DU -1.18138 0.278608 DUDX -5456.44 11.6254 2754.18 LINE MINIMIZER REDUCING GRADIENT FROM 13731.9 TO 13.7319 PRESSURE: 1412 -4599.14 -132.182 -115.542 -132.182 -4677.23 57.6868 -115.542 57.6868 -4248.89 GPRESSURE: 1412 -4594.46 -130.106 -113.142 -130.403 -4675.17 59.2121 -113.769 55.7061 -4242.12 ENERGY: 1412 2524.3525 3601.3593 5620.2255 10.9968 -89332.7021 1817.1587 0.0000 0.0000 0.0000 -75758.6092 0.0000 -75758.6092 -75758.6092 0.0000 -4508.4172 -4503.9127 329585.6008 -4508.4172 -4503.9127 PRESSURE: 1413 -4617.11 -136.844 -112.796 -136.844 -4691.47 50.5029 -112.796 50.5029 -4250.56 GPRESSURE: 1413 -4597.31 -135.454 -111.345 -135.654 -4676.01 55.3374 -112.126 50.2085 -4237.44 ENERGY: 1413 2530.9018 3601.7236 5619.7588 10.9049 -89341.9468 1819.1263 0.0000 0.0000 0.0000 -75759.5314 0.0000 -75759.5314 -75759.5314 0.0000 -4519.7132 -4503.5890 329585.6008 -4519.7132 -4503.5890 PRESSURE: 1414 -4662.7 -145.782 -107.807 -145.782 -4730 36.0094 -107.807 36.0094 -4264.4 GPRESSURE: 1414 -4603.25 -145.72 -108.125 -145.77 -4678.5 47.4468 -109.33 39.0116 -4229.7 ENERGY: 1414 2554.7396 3606.1309 5619.0488 10.9930 -89360.9287 1824.4535 0.0000 0.0000 0.0000 -75745.5629 0.0000 -75745.5629 -75745.5629 0.0000 -4552.3654 -4503.8158 329585.6008 -4552.3654 -4503.8158 LINE MINIMIZER BRACKET: DX 0.000644028 0.00128806 DU -0.922131 13.9685 DUDX -5587.52 2589.04 19086.6 PRESSURE: 1415 -4610.95 -135.374 -113.67 -135.374 -4686.52 52.8242 -113.67 52.8242 -4249.64 GPRESSURE: 1415 -4596.37 -133.764 -111.919 -133.998 -4675.71 56.593 -112.646 51.9879 -4238.88 ENERGY: 1415 2528.4020 3601.4727 5619.9009 10.9247 -89338.9504 1818.4450 0.0000 0.0000 0.0000 -75759.8051 0.0000 -75759.8051 -75759.8051 0.0000 -4515.7053 -4503.6548 329585.6008 -4515.7053 -4503.6548 LINE MINIMIZER BRACKET: DX 0.000436682 0.000207345 DU -1.1959 0.273768 DUDX -5587.52 -47.5273 2589.04 PRESSURE: 1416 -4611.56 -135.525 -113.58 -135.525 -4687 52.5995 -113.58 52.5995 -4249.71 GPRESSURE: 1416 -4596.47 -133.938 -111.859 -134.166 -4675.73 56.4755 -112.591 51.8171 -4238.74 ENERGY: 1416 2528.6353 3601.4921 5619.8863 10.9223 -89339.2504 1818.5111 0.0000 0.0000 0.0000 -75759.8033 0.0000 -75759.8033 -75759.8033 0.0000 -4516.0916 -4503.6478 329585.6008 -4516.0916 -4503.6478 LINE MINIMIZER BRACKET: DX 0.000436682 2.07345e-05 DU -1.1959 0.00178498 DUDX -5587.52 -47.5273 215.94 PRESSURE: 1417 -4611.07 -135.402 -113.657 -135.402 -4686.62 52.779 -113.657 52.779 -4249.65 GPRESSURE: 1417 -4596.39 -133.795 -111.911 -134.028 -4675.72 56.5669 -112.639 51.9521 -4238.85 ENERGY: 1417 2528.4432 3601.4760 5619.8983 10.9242 -89339.0072 1818.4567 0.0000 0.0000 0.0000 -75759.8086 0.0000 -75759.8086 -75759.8086 0.0000 -4515.7778 -4503.6574 329585.6008 -4515.7778 -4503.6574 LINE MINIMIZER BRACKET: DX 3.68768e-06 1.70468e-05 DU -0.00348358 0.00526856 DUDX -47.5273 -0.626984 215.94 LINE MINIMIZER REDUCING GRADIENT FROM 14241.5 TO 14.2415 PRESSURE: 1418 -4607.31 -132.744 -112.341 -132.744 -4683.62 48.6408 -112.341 48.6408 -4260.98 GPRESSURE: 1418 -4590.36 -133.565 -111.24 -131.907 -4673.98 52.3186 -111.464 46.5433 -4248.38 ENERGY: 1418 2527.5999 3599.0652 5619.4614 10.9362 -89343.3858 1820.2819 0.0000 0.0000 0.0000 -75766.0411 0.0000 -75766.0411 -75766.0411 0.0000 -4517.3043 -4504.2404 329585.6008 -4517.3043 -4504.2404 PRESSURE: 1419 -4606.98 -129.985 -111.168 -129.985 -4684.37 44.5107 -111.168 44.5107 -4275.87 GPRESSURE: 1419 -4584.48 -133.204 -110.652 -129.658 -4672.78 48.0984 -110.406 41.1305 -4258.47 ENERGY: 1419 2530.3813 3597.9993 5619.0888 11.0267 -89347.9353 1822.4739 0.0000 0.0000 0.0000 -75766.9654 0.0000 -75766.9654 -75766.9654 0.0000 -4522.4105 -4505.2460 329585.6008 -4522.4105 -4505.2460 PRESSURE: 1420 -4616.23 -124.659 -108.849 -124.659 -4696.62 36.0284 -108.849 36.0284 -4316.03 GPRESSURE: 1420 -4572.84 -132.589 -109.391 -125.279 -4671.51 39.4622 -108.3 30.0732 -4280.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2546.8528 3599.9051 5618.5373 11.4498 -89357.2459 1828.0119 0.0000 0.0000 0.0000 -75752.4891 0.0000 -75752.4891 -75752.4891 0.0000 -4542.9618 -4508.1223 329585.6008 -4542.9618 -4508.1223 LINE MINIMIZER BRACKET: DX 0.000625411 0.00125082 DU -0.924227 14.4763 DUDX -5720.69 2832.14 20074.2 PRESSURE: 1421 -4606.67 -130.948 -111.524 -130.948 -4683.73 45.8741 -111.524 45.8741 -4270.54 GPRESSURE: 1421 -4586.36 -133.389 -110.821 -130.458 -4673.13 49.491 -110.727 42.9143 -4255.05 ENERGY: 1421 2529.0673 3598.2011 5619.2041 10.9882 -89346.3999 1821.7124 0.0000 0.0000 0.0000 -75767.2268 0.0000 -75767.2268 -75767.2268 0.0000 -4520.3131 -4504.8462 329585.6008 -4520.3131 -4504.8462 LINE MINIMIZER BRACKET: DX 0.000419926 0.000205485 DU -1.18568 0.261458 DUDX -5720.69 17.655 2832.14 PRESSURE: 1422 -4606.65 -131.106 -111.581 -131.106 -4683.6 46.1506 -111.581 46.1506 -4269.54 GPRESSURE: 1422 -4586.74 -133.386 -110.839 -130.581 -4673.17 49.7732 -110.775 43.2757 -4254.4 ENERGY: 1422 2528.8470 3598.2602 5619.2285 10.9814 -89346.0886 1821.5618 0.0000 0.0000 0.0000 -75767.2096 0.0000 -75767.2096 -75767.2096 0.0000 -4519.9321 -4504.7701 329585.6008 -4519.9321 -4504.7701 LINE MINIMIZER BRACKET: DX 4.19926e-05 0.000205485 DU -0.0172006 0.261458 DUDX -556.712 17.655 2832.14 PRESSURE: 1423 -4606.66 -130.968 -111.529 -130.968 -4683.72 45.9014 -111.529 45.9014 -4270.43 GPRESSURE: 1423 -4586.39 -133.394 -110.822 -130.475 -4673.14 49.5193 -110.731 42.9503 -4254.98 ENERGY: 1423 2529.0445 3598.2068 5619.2065 10.9875 -89346.3664 1821.6973 0.0000 0.0000 0.0000 -75767.2238 0.0000 -75767.2238 -75767.2238 0.0000 -4520.2715 -4504.8359 329585.6008 -4520.2715 -4504.8359 LINE MINIMIZER BRACKET: DX 4.19926e-06 0.000205485 DU -0.00296892 0.261458 DUDX -39.7842 17.655 2832.14 PRESSURE: 1424 -4606.67 -130.95 -111.525 -130.95 -4683.73 45.877 -111.525 45.877 -4270.53 GPRESSURE: 1424 -4586.36 -133.389 -110.821 -130.459 -4673.13 49.494 -110.728 42.9181 -4255.04 ENERGY: 1424 2529.0650 3598.2017 5619.2044 10.9881 -89346.3966 1821.7109 0.0000 0.0000 0.0000 -75767.2265 0.0000 -75767.2265 -75767.2265 0.0000 -4520.3090 -4504.8452 329585.6008 -4520.3090 -4504.8452 LINE MINIMIZER BRACKET: DX 4.19926e-07 0.000205485 DU -0.000297601 0.261458 DUDX 11.9097 17.655 2832.14 PRESSURE: 1425 -4606.67 -130.948 -111.524 -130.948 -4683.73 45.8741 -111.524 45.8741 -4270.54 GPRESSURE: 1425 -4586.36 -133.389 -110.821 -130.458 -4673.13 49.491 -110.727 42.9143 -4255.05 ENERGY: 1425 2529.0673 3598.2011 5619.2041 10.9882 -89346.3999 1821.7124 0.0000 0.0000 0.0000 -75767.2268 0.0000 -75767.2268 -75767.2268 0.0000 -4520.3131 -4504.8462 329585.6008 -4520.3131 -4504.8462 LINE MINIMIZER REDUCING GRADIENT FROM 13749.7 TO 13.7497 PRESSURE: 1426 -4594.3 -125.506 -111.647 -125.506 -4675.1 50.226 -111.647 50.226 -4252.8 GPRESSURE: 1426 -4580.56 -128.737 -109.377 -124.809 -4671.69 51.371 -108.454 43.7695 -4246.48 ENERGY: 1426 2526.4463 3594.8847 5618.6756 11.0181 -89347.7154 1823.3640 0.0000 0.0000 0.0000 -75773.3268 0.0000 -75773.3268 -75773.3268 0.0000 -4507.3979 -4499.5776 329585.6008 -4507.3979 -4499.5776 PRESSURE: 1427 -4585.24 -120.156 -111.746 -120.156 -4669.74 54.403 -111.746 54.403 -4238.34 GPRESSURE: 1427 -4574.94 -124.137 -107.854 -119.218 -4670.4 53.1007 -106.113 44.4675 -4238.23 ENERGY: 1427 2527.3139 3592.8258 5618.2088 11.1194 -89349.0648 1825.3704 0.0000 0.0000 0.0000 -75774.2265 0.0000 -75774.2265 -75774.2265 0.0000 -4497.7708 -4494.5208 329585.6008 -4497.7708 -4494.5208 PRESSURE: 1428 -4577.62 -109.4 -111.977 -109.4 -4669.52 62.8664 -111.977 62.8664 -4219.66 GPRESSURE: 1428 -4564.81 -114.81 -104.714 -107.953 -4668.98 56.789 -101.4 46.0056 -4223.02 ENERGY: 1428 2539.5325 3592.4755 5617.4622 11.5334 -89352.3834 1830.5059 0.0000 0.0000 0.0000 -75760.8740 0.0000 -75760.8740 -75760.8740 0.0000 -4488.9321 -4485.6044 329585.6008 -4488.9321 -4485.6044 LINE MINIMIZER BRACKET: DX 0.000629088 0.00125818 DU -0.89969 13.3524 DUDX -5663.61 2438.96 18736.8 PRESSURE: 1429 -4587.69 -121.851 -111.667 -121.851 -4671.08 53.1204 -111.667 53.1204 -4242.49 GPRESSURE: 1429 -4576.64 -125.599 -108.29 -120.996 -4670.79 52.5887 -106.807 44.2801 -4240.74 ENERGY: 1429 2526.6638 3593.3391 5618.3492 11.0798 -89348.6063 1824.6989 0.0000 0.0000 0.0000 -75774.4754 0.0000 -75774.4754 -75774.4754 0.0000 -4500.4164 -4496.0591 329585.6008 -4500.4164 -4496.0591 LINE MINIMIZER BRACKET: DX 0.00043081 0.000198278 DU -1.14857 0.248881 DUDX -5663.61 -117.521 2438.96 PRESSURE: 1430 -4587.4 -121.678 -111.67 -121.678 -4670.91 53.2474 -111.67 53.2474 -4242.05 GPRESSURE: 1430 -4576.45 -125.449 -108.242 -120.815 -4670.73 52.6387 -106.734 44.2962 -4240.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2526.7132 3593.2821 5618.3349 11.0835 -89348.6363 1824.7644 0.0000 0.0000 0.0000 -75774.4581 0.0000 -75774.4581 -75774.4581 0.0000 -4500.1188 -4495.8855 329585.6008 -4500.1188 -4495.8855 LINE MINIMIZER BRACKET: DX 0.00043081 1.98278e-05 DU -1.14857 0.0172655 DUDX -5663.61 -117.521 137.971 PRESSURE: 1431 -4587.65 -121.832 -111.667 -121.832 -4671.05 53.1307 -111.667 53.1307 -4242.44 GPRESSURE: 1431 -4576.61 -125.583 -108.285 -120.976 -4670.78 52.5916 -106.799 44.279 -4240.71 ENERGY: 1431 2526.6686 3593.3333 5618.3478 11.0802 -89348.6036 1824.7054 0.0000 0.0000 0.0000 -75774.4682 0.0000 -75774.4682 -75774.4682 0.0000 -4500.3797 -4496.0350 329585.6008 -4500.3797 -4496.0350 LINE MINIMIZER BRACKET: DX 0.00043081 1.98278e-06 DU -1.14857 0.00720018 DUDX -5663.61 -117.521 -91.9783 PRESSURE: 1432 -4587.69 -121.851 -111.667 -121.851 -4671.08 53.1204 -111.667 53.1204 -4242.49 GPRESSURE: 1432 -4576.64 -125.599 -108.29 -120.996 -4670.79 52.5887 -106.807 44.2801 -4240.74 ENERGY: 1432 2526.6638 3593.3391 5618.3492 11.0798 -89348.6063 1824.6989 0.0000 0.0000 0.0000 -75774.4754 0.0000 -75774.4754 -75774.4754 0.0000 -4500.4164 -4496.0591 329585.6008 -4500.4164 -4496.0591 LINE MINIMIZER REDUCING GRADIENT FROM 13883.9 TO 13.8839 PRESSURE: 1433 -4590.98 -125.385 -110.423 -125.385 -4664.37 51.1128 -110.423 51.1128 -4248.81 GPRESSURE: 1433 -4577.55 -127.857 -107.433 -123.994 -4660.92 52.068 -105.415 43.0127 -4246.78 ENERGY: 1433 2525.2845 3592.3380 5617.7078 11.1410 -89354.1259 1827.0639 0.0000 0.0000 0.0000 -75780.5907 0.0000 -75780.5907 -75780.5907 0.0000 -4501.3870 -4495.0849 329585.6008 -4501.3870 -4495.0849 PRESSURE: 1434 -4598.04 -128.782 -109.116 -128.782 -4661.15 48.9864 -109.116 48.9864 -4258.35 GPRESSURE: 1434 -4579.13 -129.965 -106.503 -126.868 -4651.5 51.5013 -103.963 41.6766 -4253.14 ENERGY: 1434 2527.1489 3592.5565 5617.1473 11.3247 -89359.8573 1829.7688 0.0000 0.0000 0.0000 -75781.9110 0.0000 -75781.9110 -75781.9110 0.0000 -4505.8447 -4494.5912 329585.6008 -4505.8447 -4494.5912 PRESSURE: 1435 -4622.83 -135.342 -106.346 -135.342 -4664.92 44.2073 -106.346 44.2073 -4287.14 GPRESSURE: 1435 -4583.62 -133.947 -104.48 -132.417 -4633.81 50.0361 -100.92 38.6309 -4266.81 ENERGY: 1435 2540.6179 3596.6563 5616.2810 12.0532 -89371.7834 1836.2520 0.0000 0.0000 0.0000 -75769.9229 0.0000 -75769.9229 -75769.9229 0.0000 -4524.9647 -4494.7502 329585.6008 -4524.9647 -4494.7502 LINE MINIMIZER BRACKET: DX 0.000621209 0.00124242 DU -1.32033 11.9881 DUDX -6058.97 1783.19 17561.5 PRESSURE: 1436 -4596.16 -128.014 -109.415 -128.014 -4661.65 49.4746 -109.415 49.4746 -4255.92 GPRESSURE: 1436 -4578.78 -129.497 -106.72 -126.221 -4653.69 51.6253 -104.297 41.979 -4251.69 ENERGY: 1436 2526.4381 3592.3993 5617.2679 11.2721 -89358.5789 1829.1212 0.0000 0.0000 0.0000 -75782.0804 0.0000 -75782.0804 -75782.0804 0.0000 -4504.5772 -4494.7195 329585.6008 -4504.5772 -4494.7195 LINE MINIMIZER BRACKET: DX 0.000479505 0.000141704 DU -1.48969 0.169361 DUDX -6058.97 -7.96381 1783.19 LINE MINIMIZER REDUCING GRADIENT FROM 13393.9 TO 13.3939 PRESSURE: 1437 -4599.4 -124.959 -111.048 -124.959 -4669.86 45.3951 -111.048 45.3951 -4272.85 GPRESSURE: 1437 -4574.1 -126.936 -110.931 -122.267 -4651.82 51.2346 -107.481 40.6702 -4259.05 ENERGY: 1437 2528.2696 3593.0999 5616.5568 11.2927 -89368.7179 1831.1964 0.0000 0.0000 0.0000 -75788.3026 0.0000 -75788.3026 -75788.3026 0.0000 -4514.0342 -4494.9897 329585.6008 -4514.0342 -4494.9897 PRESSURE: 1438 -4605.65 -121.86 -112.677 -121.86 -4681.35 41.3262 -112.677 41.3262 -4292.84 GPRESSURE: 1438 -4569.38 -124.339 -115.167 -118.291 -4650.34 50.9221 -110.695 39.415 -4266.63 ENERGY: 1438 2533.0010 3594.8005 5615.9240 11.3959 -89378.9638 1833.6374 0.0000 0.0000 0.0000 -75790.2050 0.0000 -75790.2050 -75790.2050 0.0000 -4526.6135 -4495.4503 329585.6008 -4526.6135 -4495.4503 PRESSURE: 1439 -4627.31 -115.747 -115.892 -115.747 -4713.65 32.8105 -115.892 32.8105 -4342.61 GPRESSURE: 1439 -4559.95 -119.272 -123.665 -110.493 -4648.04 50.0856 -117.181 36.6522 -4283.07 ENERGY: 1439 2551.2044 3601.1994 5614.9074 11.8503 -89399.8749 1839.6681 0.0000 0.0000 0.0000 -75781.0453 0.0000 -75781.0453 -75781.0453 0.0000 -4561.1935 -4497.0189 329585.6008 -4561.1935 -4497.0189 LINE MINIMIZER BRACKET: DX 0.00062264 0.00124528 DU -1.9024 9.1597 DUDX -6539.99 342.183 14228 PRESSURE: 1440 -4604.89 -122.16 -112.5 -122.16 -4680.08 41.7244 -112.5 41.7244 -4290.66 GPRESSURE: 1440 -4569.85 -124.589 -114.728 -118.679 -4650.5 50.943 -110.359 39.5325 -4265.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2532.3971 3594.5855 5615.9837 11.3819 -89377.9308 1833.3764 0.0000 0.0000 0.0000 -75790.2061 0.0000 -75790.2061 -75790.2061 0.0000 -4525.2111 -4495.3906 329585.6008 -4525.2111 -4495.3906 LINE MINIMIZER BRACKET: DX 0.000560376 6.2264e-05 DU -1.90352 0.00111907 DUDX -6539.99 -347.5 342.183 PRESSURE: 1441 -4605.25 -122.026 -112.592 -122.026 -4680.7 41.5371 -112.592 41.5371 -4291.7 GPRESSURE: 1441 -4569.63 -124.479 -114.945 -118.502 -4650.44 50.9349 -110.526 39.4803 -4266.21 ENERGY: 1441 2532.6806 3594.6865 5615.9552 11.3885 -89378.4274 1833.5000 0.0000 0.0000 0.0000 -75790.2167 0.0000 -75790.2167 -75790.2167 0.0000 -4525.8806 -4495.4257 329585.6008 -4525.8806 -4495.4257 LINE MINIMIZER BRACKET: DX 2.9601e-05 3.2663e-05 DU -0.0105574 0.0116765 DUDX -347.5 -19.6871 342.183 PRESSURE: 1442 -4605.29 -122.003 -112.597 -122.003 -4680.76 41.5231 -112.597 41.5231 -4291.81 GPRESSURE: 1442 -4569.61 -124.459 -114.963 -118.475 -4650.43 50.9403 -110.539 39.4813 -4266.25 ENERGY: 1442 2532.7123 3594.6978 5615.9521 11.3892 -89378.4839 1833.5137 0.0000 0.0000 0.0000 -75790.2189 0.0000 -75790.2189 -75790.2189 0.0000 -4525.9570 -4495.4316 329585.6008 -4525.9570 -4495.4316 LINE MINIMIZER BRACKET: DX 3.2663e-06 2.93967e-05 DU -0.0022536 0.0139301 DUDX -19.6871 16.5728 342.183 PRESSURE: 1443 -4605.29 -122.008 -112.596 -122.008 -4680.76 41.5247 -112.596 41.5247 -4291.8 GPRESSURE: 1443 -4569.61 -124.463 -114.961 -118.48 -4650.44 50.9399 -110.538 39.4814 -4266.25 ENERGY: 1443 2532.7091 3594.6966 5615.9524 11.3891 -89378.4809 1833.5123 0.0000 0.0000 0.0000 -75790.2213 0.0000 -75790.2213 -75790.2213 0.0000 -4525.9523 -4495.4340 329585.6008 -4525.9523 -4495.4340 LINE MINIMIZER BRACKET: DX 2.93967e-06 3.2663e-07 DU -0.00466647 0.00241287 DUDX -19.6871 12.9315 16.5728 LINE MINIMIZER REDUCING GRADIENT FROM 15925.1 TO 15.9251 PRESSURE: 1444 -4602.99 -119.2 -110.277 -119.2 -4682.21 37.0402 -110.277 37.0402 -4277.9 GPRESSURE: 1444 -4574.82 -123.921 -114.303 -116.381 -4654.25 46.4906 -108.942 35.0101 -4256.27 ENERGY: 1444 2532.4895 3595.7608 5615.1455 11.2891 -89386.7863 1835.7445 0.0000 0.0000 0.0000 -75796.3570 0.0000 -75796.3570 -75796.3570 0.0000 -4521.0309 -4495.1163 329585.6008 -4521.0309 -4495.1163 PRESSURE: 1445 -4604.44 -116.222 -108.022 -116.222 -4687.43 32.5424 -108.022 32.5424 -4267.75 GPRESSURE: 1445 -4580.26 -123.18 -113.713 -114.118 -4658.44 42.1228 -107.461 30.5954 -4246.74 ENERGY: 1445 2536.2047 3598.0992 5614.4164 11.2765 -89395.2618 1838.4352 0.0000 0.0000 0.0000 -75796.8298 0.0000 -75796.8298 -75796.8298 0.0000 -4519.8727 -4495.1457 329585.6008 -4519.8727 -4495.1457 PRESSURE: 1446 -4618.43 -109.955 -103.922 -109.955 -4709.89 23.2946 -103.922 23.2946 -4259.05 GPRESSURE: 1446 -4591.63 -121.347 -112.977 -109.32 -4668.65 33.4203 -105.074 21.6944 -4229.3 ENERGY: 1446 2555.4466 3606.5881 5613.1973 11.5104 -89413.0084 1845.2317 0.0000 0.0000 0.0000 -75781.0343 0.0000 -75781.0343 -75781.0343 0.0000 -4529.1237 -4496.5290 329585.6008 -4529.1237 -4496.5290 LINE MINIMIZER BRACKET: DX 0.000564779 0.00112956 DU -0.472772 15.7955 DUDX -5945.28 4028.28 24037.6 PRESSURE: 1447 -4603.38 -117.445 -108.949 -117.445 -4684.79 34.3806 -108.949 34.3806 -4271.47 GPRESSURE: 1447 -4577.97 -123.478 -113.951 -115.043 -4656.64 43.894 -108.061 32.3902 -4250.61 ENERGY: 1447 2534.1896 3596.9768 5614.7087 11.2712 -89391.7159 1837.2651 0.0000 0.0000 0.0000 -75797.3046 0.0000 -75797.3046 -75797.3046 0.0000 -4519.8773 -4495.0718 329585.6008 -4519.8773 -4495.0718 LINE MINIMIZER BRACKET: DX 0.000330975 0.000233804 DU -0.947588 0.474816 DUDX -5945.28 -100.988 4028.28 PRESSURE: 1448 -4603.46 -117.328 -108.86 -117.328 -4685.02 34.1996 -108.86 34.1996 -4271.03 GPRESSURE: 1448 -4578.2 -123.454 -113.931 -114.957 -4656.81 43.7177 -108.004 32.2139 -4250.18 ENERGY: 1448 2534.3608 3597.0792 5614.6789 11.2710 -89392.0606 1837.3786 0.0000 0.0000 0.0000 -75797.2922 0.0000 -75797.2922 -75797.2922 0.0000 -4519.8378 -4495.0659 329585.6008 -4519.8378 -4495.0659 LINE MINIMIZER BRACKET: DX 0.000330975 2.33804e-05 DU -0.947588 0.0123736 DUDX -5945.28 -100.988 311.797 PRESSURE: 1449 -4603.39 -117.431 -108.938 -117.431 -4684.81 34.3602 -108.938 34.3602 -4271.42 GPRESSURE: 1449 -4578 -123.474 -113.947 -115.032 -4656.65 43.8739 -108.053 32.3705 -4250.56 ENERGY: 1449 2534.2064 3596.9870 5614.7057 11.2711 -89391.7502 1837.2764 0.0000 0.0000 0.0000 -75797.3035 0.0000 -75797.3035 -75797.3035 0.0000 -4519.8728 -4495.0709 329585.6008 -4519.8728 -4495.0709 LINE MINIMIZER BRACKET: DX 0.000330975 2.33804e-06 DU -0.947588 0.00103813 DUDX -5945.28 -100.988 -59.6091 PRESSURE: 1450 -4603.38 -117.445 -108.949 -117.445 -4684.79 34.3806 -108.949 34.3806 -4271.47 GPRESSURE: 1450 -4577.97 -123.478 -113.951 -115.043 -4656.64 43.894 -108.061 32.3902 -4250.61 TIMING: 1450 CPU: 15.2648, 0.010146/step Wall: 15.2648, 0.010146/step, 0.00718677 hours remaining, 3682.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 2534.1896 3596.9768 5614.7087 11.2712 -89391.7159 1837.2651 0.0000 0.0000 0.0000 -75797.3046 0.0000 -75797.3046 -75797.3046 0.0000 -4519.8773 -4495.0718 329585.6008 -4519.8773 -4495.0718 LINE MINIMIZER REDUCING GRADIENT FROM 14784.1 TO 14.7841 PRESSURE: 1451 -4581.55 -118.968 -108.976 -118.968 -4661.61 38.8187 -108.976 38.8187 -4260.19 GPRESSURE: 1451 -4578.42 -127.546 -113.755 -118.375 -4651.59 45.25 -107.798 34.0237 -4251.21 ENERGY: 1451 2528.2784 3597.4756 5613.9152 11.1872 -89394.3999 1839.8860 0.0000 0.0000 0.0000 -75803.6576 0.0000 -75803.6576 -75803.6576 0.0000 -4501.1178 -4493.7394 329585.6008 -4501.1178 -4493.7394 PRESSURE: 1452 -4563.31 -120.506 -109.089 -120.506 -4642.08 43.2158 -109.089 43.2158 -4252.28 GPRESSURE: 1452 -4579.15 -131.636 -113.653 -121.735 -4647 46.5901 -107.657 35.616 -4252.11 ENERGY: 1452 2525.4140 3599.0420 5613.2070 11.2362 -89397.2851 1842.8865 0.0000 0.0000 0.0000 -75805.4995 0.0000 -75805.4995 -75805.4995 0.0000 -4485.8878 -4492.7547 329585.6008 -4485.8878 -4492.7547 PRESSURE: 1453 -4537.28 -123.695 -109.502 -123.695 -4613.75 51.8598 -109.502 51.8598 -4246.56 GPRESSURE: 1453 -4581.22 -140.02 -113.662 -128.629 -4639.06 49.2215 -107.656 38.6592 -4254.78 ENERGY: 1453 2528.8521 3605.3904 5612.0448 11.7297 -89403.5863 1850.0847 0.0000 0.0000 0.0000 -75795.4847 0.0000 -75795.4847 -75795.4847 0.0000 -4465.8623 -4491.6882 329585.6008 -4465.8623 -4491.6882 LINE MINIMIZER BRACKET: DX 0.00058434 0.00116868 DU -1.84191 10.0148 DUDX -7026.3 753.39 16434.4 PRESSURE: 1454 -4564.98 -120.366 -109.068 -120.366 -4643.86 42.7704 -109.068 42.7704 -4252.93 GPRESSURE: 1454 -4579.08 -131.24 -113.655 -121.412 -4647.43 46.4475 -107.66 35.4484 -4252.02 ENERGY: 1454 2525.5632 3598.8372 5613.2740 11.2253 -89396.9927 1842.5690 0.0000 0.0000 0.0000 -75805.5240 0.0000 -75805.5240 -75805.5240 0.0000 -4487.2585 -4492.8438 329585.6008 -4487.2585 -4492.8438 LINE MINIMIZER BRACKET: DX 0.000525906 5.8434e-05 DU -1.86642 0.0245077 DUDX -7026.3 -25.5213 753.39 PRESSURE: 1455 -4564.82 -120.382 -109.068 -120.382 -4643.68 42.8166 -109.068 42.8166 -4252.86 GPRESSURE: 1455 -4579.09 -131.281 -113.653 -121.446 -4647.39 46.4633 -107.657 35.4669 -4252.03 ENERGY: 1455 2525.5469 3598.8572 5613.2673 11.2264 -89397.0223 1842.6005 0.0000 0.0000 0.0000 -75805.5240 0.0000 -75805.5240 -75805.5240 0.0000 -4487.1203 -4492.8353 329585.6008 -4487.1203 -4492.8353 LINE MINIMIZER BRACKET: DX 5.8434e-06 5.25906e-05 DU -2.69193e-05 0.0245346 DUDX -25.5213 52.4728 753.39 LINE MINIMIZER REDUCING GRADIENT FROM 12805 TO 12.805 PRESSURE: 1456 -4556.45 -118.763 -109.498 -118.763 -4635.49 42.6696 -109.498 42.6696 -4253.1 GPRESSURE: 1456 -4574.48 -130.604 -114.529 -120.285 -4643.64 47.0053 -107.679 37.0875 -4252.57 ENERGY: 1456 2522.6540 3600.2894 5612.7258 11.2118 -89403.5409 1845.1633 0.0000 0.0000 0.0000 -75811.4965 0.0000 -75811.4965 -75811.4965 0.0000 -4481.6800 -4490.2283 329585.6008 -4481.6800 -4490.2283 PRESSURE: 1457 -4551.1 -117.04 -109.848 -117.04 -4630.2 42.5042 -109.848 42.5042 -4256.17 GPRESSURE: 1457 -4570.08 -129.864 -115.343 -119.048 -4640.04 47.5743 -107.654 38.7003 -4253.24 ENERGY: 1457 2522.3523 3602.7599 5612.2531 11.2870 -89410.0946 1848.0522 0.0000 0.0000 0.0000 -75813.3901 0.0000 -75813.3901 -75813.3901 0.0000 -4479.1578 -4487.7873 329585.6008 -4479.1578 -4487.7873 PRESSURE: 1458 -4549.49 -113.541 -110.51 -113.541 -4628.96 42.0414 -110.51 42.0414 -4271.84 GPRESSURE: 1458 -4561.89 -128.454 -117.027 -116.628 -4633.93 48.7228 -107.657 41.8601 -4256 ENERGY: 1458 2529.5258 3610.8339 5611.5152 11.7086 -89423.8368 1854.8601 0.0000 0.0000 0.0000 -75805.3933 0.0000 -75805.3933 -75805.3933 0.0000 -4483.4299 -4483.9390 329585.6008 -4483.4299 -4483.9390 LINE MINIMIZER BRACKET: DX 0.00061671 0.00123342 DU -1.89364 7.99685 DUDX -6385.84 54.1328 13030 PRESSURE: 1459 -4551.49 -117.222 -109.803 -117.222 -4630.55 42.5299 -109.803 42.5299 -4255.69 GPRESSURE: 1459 -4570.5 -129.945 -115.25 -119.181 -4640.35 47.5241 -107.646 38.5485 -4253.12 ENERGY: 1459 2522.2659 3602.4660 5612.2972 11.2755 -89409.4069 1847.7483 0.0000 0.0000 0.0000 -75813.3540 0.0000 -75813.3540 -75813.3540 0.0000 -4479.2430 -4487.9890 329585.6008 -4479.2430 -4487.9890 LINE MINIMIZER BRACKET: DX 6.1671e-05 0.00123342 DU -0.0360797 7.99685 DUDX -590.985 54.1328 13030 PRESSURE: 1460 -4551.14 -117.059 -109.843 -117.059 -4630.24 42.5081 -109.843 42.5081 -4256.13 GPRESSURE: 1460 -4570.12 -129.873 -115.333 -119.062 -4640.08 47.571 -107.652 38.6861 -4253.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2522.3425 3602.7300 5612.2574 11.2858 -89410.0300 1848.0216 0.0000 0.0000 0.0000 -75813.3925 0.0000 -75813.3925 -75813.3925 0.0000 -4479.1700 -4487.8124 329585.6008 -4479.1700 -4487.8124 LINE MINIMIZER BRACKET: DX 5.55039e-05 6.1671e-06 DU -0.0384828 0.0024031 DUDX -590.985 -10.3661 54.1328 LINE MINIMIZER REDUCING GRADIENT FROM 13724.1 TO 13.7241 PRESSURE: 1461 -4562.13 -117.463 -107.573 -117.463 -4637.9 34.8411 -107.573 34.8411 -4237.7 GPRESSURE: 1461 -4569.32 -129.24 -112.998 -119.217 -4637.37 39.7991 -104.976 33.1965 -4231.59 ENERGY: 1461 2525.0524 3604.3298 5611.7499 11.1437 -89421.8785 1850.5817 0.0000 0.0000 0.0000 -75819.0209 0.0000 -75819.0209 -75819.0209 0.0000 -4479.2445 -4479.4258 329585.6008 -4479.2445 -4479.4258 PRESSURE: 1462 -4576.47 -117.697 -105.345 -117.697 -4648.65 27.1356 -105.345 27.1356 -4222.86 GPRESSURE: 1462 -4568.94 -128.462 -110.737 -119.238 -4634.9 32.0414 -102.361 27.7084 -4210.76 ENERGY: 1462 2531.2683 3607.0074 5611.3171 11.0837 -89433.9443 1853.4914 0.0000 0.0000 0.0000 -75819.7762 0.0000 -75819.7762 -75819.7762 0.0000 -4482.6588 -4471.5307 329585.6008 -4482.6588 -4471.5307 PRESSURE: 1463 -4614.64 -117.679 -100.789 -117.679 -4680.12 11.3129 -100.789 11.3129 -4203.17 GPRESSURE: 1463 -4568.99 -126.528 -106.233 -118.895 -4631.34 16.308 -97.1153 16.4404 -4170.73 ENERGY: 1463 2554.2289 3615.5910 5610.6777 11.2093 -89458.6170 1860.4255 0.0000 0.0000 0.0000 -75806.4847 0.0000 -75806.4847 -75806.4847 0.0000 -4499.3090 -4457.0222 329585.6008 -4499.3090 -4457.0222 LINE MINIMIZER BRACKET: DX 0.000589127 0.00117825 DU -0.755297 13.2915 DUDX -5374.63 2993.78 19829.8 PRESSURE: 1464 -4571.06 -117.604 -106.125 -117.604 -4644.52 29.8272 -106.125 29.8272 -4227.66 GPRESSURE: 1464 -4569.02 -128.718 -111.527 -119.214 -4635.72 34.7476 -103.275 29.6163 -4217.97 ENERGY: 1464 2528.6934 3605.9475 5611.4601 11.0954 -89429.6934 1852.4321 0.0000 0.0000 0.0000 -75820.0650 0.0000 -75820.0650 -75820.0650 0.0000 -4481.0820 -4474.2368 329585.6008 -4481.0820 -4474.2368 LINE MINIMIZER BRACKET: DX 0.000382885 0.000206242 DU -1.04402 0.288718 DUDX -5374.63 60.7543 2993.78 PRESSURE: 1465 -4570.09 -117.589 -106.27 -117.589 -4643.8 30.3355 -106.27 30.3355 -4228.57 GPRESSURE: 1465 -4569.02 -128.77 -111.673 -119.214 -4635.88 35.2574 -103.445 29.9809 -4219.29 ENERGY: 1465 2528.2627 3605.7653 5611.4876 11.0987 -89428.8931 1852.2402 0.0000 0.0000 0.0000 -75820.0386 0.0000 -75820.0386 -75820.0386 0.0000 -4480.8176 -4474.7288 329585.6008 -4480.8176 -4474.7288 LINE MINIMIZER BRACKET: DX 3.82885e-05 0.000206242 DU -0.0263803 0.288718 DUDX -483.358 60.7543 2993.78 PRESSURE: 1466 -4570.95 -117.595 -106.131 -117.595 -4644.45 29.8795 -106.131 29.8795 -4227.75 GPRESSURE: 1466 -4569.01 -128.715 -111.533 -119.206 -4635.74 34.7993 -103.284 29.6539 -4218.1 ENERGY: 1466 2528.6497 3605.9291 5611.4628 11.0957 -89429.6091 1852.4128 0.0000 0.0000 0.0000 -75820.0590 0.0000 -75820.0590 -75820.0590 0.0000 -4481.0500 -4474.2806 329585.6008 -4481.0500 -4474.2806 LINE MINIMIZER BRACKET: DX 3.82885e-06 0.000206242 DU -0.00596597 0.288718 DUDX 6.4315 60.7543 2993.78 PRESSURE: 1467 -4571.06 -117.604 -106.125 -117.604 -4644.52 29.8272 -106.125 29.8272 -4227.66 GPRESSURE: 1467 -4569.02 -128.718 -111.527 -119.214 -4635.72 34.7476 -103.275 29.6163 -4217.97 ENERGY: 1467 2528.6934 3605.9475 5611.4601 11.0954 -89429.6934 1852.4321 0.0000 0.0000 0.0000 -75820.0649 0.0000 -75820.0649 -75820.0649 0.0000 -4481.0820 -4474.2368 329585.6008 -4481.0820 -4474.2368 LINE MINIMIZER REDUCING GRADIENT FROM 15308 TO 15.308 PRESSURE: 1468 -4571.64 -121.358 -107.661 -121.358 -4649.51 34.59 -107.661 34.59 -4236.78 GPRESSURE: 1468 -4561.93 -130.922 -111.459 -122.122 -4635.68 35.2866 -104.426 32.3598 -4223.89 ENERGY: 1468 2529.7182 3606.0403 5610.8381 10.9758 -89440.0091 1855.9813 0.0000 0.0000 0.0000 -75826.4554 0.0000 -75826.4554 -75826.4554 0.0000 -4485.9755 -4473.8354 329585.6008 -4485.9755 -4473.8354 PRESSURE: 1469 -4575.44 -125.059 -109.287 -125.059 -4658.27 39.2491 -109.287 39.2491 -4249.28 GPRESSURE: 1469 -4554.88 -133.082 -111.499 -124.989 -4636.21 35.7481 -105.686 35.0155 -4230.02 ENERGY: 1469 2533.5951 3607.1978 5610.2991 10.9556 -89450.4700 1859.9302 0.0000 0.0000 0.0000 -75828.4923 0.0000 -75828.4923 -75828.4923 0.0000 -4494.3303 -4473.7025 329585.6008 -4494.3303 -4473.7025 PRESSURE: 1470 -4592.97 -132.717 -112.688 -132.717 -4686.37 48.4308 -112.688 48.4308 -4284.73 GPRESSURE: 1470 -4541.11 -137.683 -111.82 -131.05 -4638.21 36.5872 -108.425 40.2378 -4243.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2549.9713 3612.7103 5609.4759 11.2196 -89471.8389 1869.1109 0.0000 0.0000 0.0000 -75819.3508 0.0000 -75819.3508 -75819.3508 0.0000 -4521.3555 -4474.1581 329585.6008 -4521.3555 -4474.1581 LINE MINIMIZER BRACKET: DX 0.000552095 0.00110419 DU -2.03689 9.14143 DUDX -7516.93 333.463 16272.8 PRESSURE: 1471 -4574.93 -124.683 -109.133 -124.683 -4657.26 38.8127 -109.133 38.8127 -4247.9 GPRESSURE: 1471 -4555.59 -132.861 -111.504 -124.695 -4636.16 35.7297 -105.568 34.7777 -4229.42 ENERGY: 1471 2533.0787 3607.0341 5610.3492 10.9531 -89449.4368 1859.5167 0.0000 0.0000 0.0000 -75828.5050 0.0000 -75828.5050 -75828.5050 0.0000 -4493.3625 -4473.7265 329585.6008 -4493.3625 -4473.7265 LINE MINIMIZER BRACKET: DX 0.000496885 5.52095e-05 DU -2.04966 0.0127734 DUDX -7516.93 -454.618 333.463 PRESSURE: 1472 -4575.12 -124.802 -109.173 -124.802 -4657.6 38.9553 -109.173 38.9553 -4248.37 GPRESSURE: 1472 -4555.38 -132.93 -111.492 -124.785 -4636.19 35.7334 -105.596 34.8545 -4229.64 ENERGY: 1472 2533.2466 3607.0871 5610.3325 10.9539 -89449.7949 1859.6533 0.0000 0.0000 0.0000 -75828.5215 0.0000 -75828.5215 -75828.5215 0.0000 -4493.6980 -4473.7374 329585.6008 -4493.6980 -4473.7374 LINE MINIMIZER BRACKET: DX 1.82944e-05 3.69151e-05 DU -0.0165229 0.0292963 DUDX -454.618 -193.611 333.463 PRESSURE: 1473 -4575.14 -124.822 -109.185 -124.822 -4657.67 38.9791 -109.185 38.9791 -4248.46 GPRESSURE: 1473 -4555.32 -132.939 -111.494 -124.8 -4636.19 35.7295 -105.606 34.8652 -4229.68 ENERGY: 1473 2533.2809 3607.0980 5610.3291 10.9540 -89449.8597 1859.6809 0.0000 0.0000 0.0000 -75828.5168 0.0000 -75828.5168 -75828.5168 0.0000 -4493.7574 -4473.7308 329585.6008 -4493.7574 -4473.7308 LINE MINIMIZER BRACKET: DX 1.82944e-05 3.69151e-06 DU -0.0165229 0.00473626 DUDX -454.618 -193.611 -140.953 PRESSURE: 1474 -4575.12 -124.802 -109.173 -124.802 -4657.6 38.9553 -109.173 38.9553 -4248.37 GPRESSURE: 1474 -4555.38 -132.93 -111.492 -124.785 -4636.19 35.7334 -105.596 34.8545 -4229.64 ENERGY: 1474 2533.2466 3607.0871 5610.3325 10.9539 -89449.7949 1859.6533 0.0000 0.0000 0.0000 -75828.5215 0.0000 -75828.5215 -75828.5215 0.0000 -4493.6980 -4473.7374 329585.6008 -4493.6980 -4473.7374 LINE MINIMIZER REDUCING GRADIENT FROM 13186.1 TO 13.1861 PRESSURE: 1475 -4563.55 -125.724 -109.515 -125.724 -4640.71 39.5738 -109.515 39.5738 -4249.28 GPRESSURE: 1475 -4554.52 -131.349 -111.749 -124.275 -4635 34.5956 -108.132 35.1596 -4240.39 ENERGY: 1475 2528.6660 3604.8935 5609.7248 10.8746 -89451.9269 1863.5258 0.0000 0.0000 0.0000 -75834.2423 0.0000 -75834.2423 -75834.2423 0.0000 -4484.5148 -4476.6352 329585.6008 -4484.5148 -4476.6352 PRESSURE: 1476 -4555.08 -126.555 -109.884 -126.555 -4627.13 40.2002 -109.884 40.2002 -4253.12 GPRESSURE: 1476 -4554.02 -129.69 -112.079 -123.701 -4634.34 33.5037 -110.723 35.4978 -4251.43 ENERGY: 1476 2526.9191 3603.7023 5609.1855 10.8588 -89454.2989 1867.7402 0.0000 0.0000 0.0000 -75835.8930 0.0000 -75835.8930 -75835.8930 0.0000 -4478.4422 -4479.9272 329585.6008 -4478.4422 -4479.9272 PRESSURE: 1477 -4546.73 -128.06 -110.765 -128.06 -4608.7 41.3438 -110.765 41.3438 -4269.47 GPRESSURE: 1477 -4553.39 -126.291 -113.014 -122.468 -4633.42 31.3497 -116.151 36.1457 -4274.24 ENERGY: 1477 2531.9260 3604.3291 5608.3158 11.0215 -89459.2581 1877.2629 0.0000 0.0000 0.0000 -75826.4027 0.0000 -75826.4027 -75826.4027 0.0000 -4474.9654 -4487.0176 329585.6008 -4474.9654 -4487.0176 LINE MINIMIZER BRACKET: DX 0.000594735 0.00118947 DU -1.65075 9.4903 DUDX -6214.01 780.875 14877.2 PRESSURE: 1478 -4555.84 -126.463 -109.857 -126.463 -4628.46 40.1488 -109.857 40.1488 -4252.54 GPRESSURE: 1478 -4554.04 -129.868 -112.055 -123.763 -4634.39 33.6375 -110.45 35.4781 -4250.19 ENERGY: 1478 2526.9724 3603.7841 5609.2413 10.8574 -89454.0206 1867.2603 0.0000 0.0000 0.0000 -75835.9050 0.0000 -75835.9050 -75835.9050 0.0000 -4478.9501 -4479.5403 329585.6008 -4478.9501 -4479.5403 LINE MINIMIZER BRACKET: DX 0.000529444 6.52913e-05 DU -1.66273 0.0119786 DUDX -6214.01 11.7017 780.875 LINE MINIMIZER REDUCING GRADIENT FROM 13989 TO 13.989 PRESSURE: 1479 -4549.94 -128.701 -106.562 -128.701 -4616.62 34.7665 -106.562 34.7665 -4227.11 GPRESSURE: 1479 -4553.97 -128.317 -108.962 -122.861 -4629.12 31.4497 -109.801 34.0505 -4232.02 ENERGY: 1479 2524.9835 3601.0734 5608.6397 10.6862 -89457.8984 1871.0050 0.0000 0.0000 0.0000 -75841.5106 0.0000 -75841.5106 -75841.5106 0.0000 -4464.5530 -4471.7064 329585.6008 -4464.5530 -4471.7064 PRESSURE: 1480 -4546.99 -130.729 -103.278 -130.729 -4607.97 29.4246 -103.278 29.4246 -4204.8 GPRESSURE: 1480 -4554.01 -126.589 -105.923 -121.787 -4624.1 29.3199 -109.179 32.6731 -4214.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2526.1305 3599.4786 5608.1112 10.5779 -89461.8367 1875.1075 0.0000 0.0000 0.0000 -75842.4309 0.0000 -75842.4309 -75842.4309 0.0000 -4453.2514 -4464.1113 329585.6008 -4453.2514 -4464.1113 PRESSURE: 1481 -4550.58 -134.561 -96.4258 -134.561 -4600.75 18.7825 -96.4258 18.7825 -4170.25 GPRESSURE: 1481 -4555.03 -123.035 -99.7636 -119.55 -4615.24 25.193 -107.72 30.0394 -4180.35 ENERGY: 1481 2537.9014 3599.6170 5607.2780 10.5490 -89470.4586 1884.4620 0.0000 0.0000 0.0000 -75830.6514 0.0000 -75830.6514 -75830.6514 0.0000 -4440.5282 -4450.2063 329585.6008 -4440.5282 -4450.2063 LINE MINIMIZER BRACKET: DX 0.000566214 0.00113243 DU -0.920366 11.7795 DUDX -5917.65 2200.01 18622.3 PRESSURE: 1482 -4547.52 -130.172 -104.224 -130.172 -4610.08 30.9678 -104.224 30.9678 -4210.86 GPRESSURE: 1482 -4553.98 -127.109 -106.794 -122.12 -4625.47 29.9384 -109.358 33.0727 -4219.27 ENERGY: 1482 2525.4786 3599.8232 5608.2556 10.6026 -89460.6712 1873.8902 0.0000 0.0000 0.0000 -75842.6210 0.0000 -75842.6210 -75842.6210 0.0000 -4456.1536 -4466.2396 329585.6008 -4456.1536 -4466.2396 LINE MINIMIZER BRACKET: DX 0.000403401 0.000162813 DU -1.11041 0.190048 DUDX -5917.65 -139.181 2200.01 PRESSURE: 1483 -4547.46 -130.223 -104.122 -130.223 -4609.85 30.8129 -104.122 30.8129 -4210.25 GPRESSURE: 1483 -4553.98 -127.053 -106.698 -122.081 -4625.33 29.8752 -109.332 33.033 -4218.77 ENERGY: 1483 2525.5321 3599.7846 5608.2409 10.5999 -89460.7887 1874.0105 0.0000 0.0000 0.0000 -75842.6207 0.0000 -75842.6207 -75842.6207 0.0000 -4455.8533 -4466.0275 329585.6008 -4455.8533 -4466.0275 LINE MINIMIZER BRACKET: DX 0.000403401 1.62813e-05 DU -1.11041 0.000269739 DUDX -5917.65 -139.181 94.4452 PRESSURE: 1484 -4547.49 -130.196 -104.181 -130.196 -4609.95 30.8975 -104.181 30.8975 -4210.57 GPRESSURE: 1484 -4553.97 -127.085 -106.754 -122.104 -4625.38 29.9089 -109.349 33.054 -4219.04 ENERGY: 1484 2525.5022 3599.8058 5608.2490 10.6014 -89460.7112 1873.9439 0.0000 0.0000 0.0000 -75842.6088 0.0000 -75842.6088 -75842.6088 0.0000 -4456.0045 -4466.1306 329585.6008 -4456.0045 -4466.1306 LINE MINIMIZER BRACKET: DX 0.000403401 7.2747e-06 DU -1.11041 0.0121356 DUDX -5917.65 -139.181 -34.8828 PRESSURE: 1485 -4547.52 -130.172 -104.224 -130.172 -4610.08 30.9678 -104.224 30.9678 -4210.86 GPRESSURE: 1485 -4553.98 -127.109 -106.794 -122.12 -4625.47 29.9384 -109.358 33.0727 -4219.27 ENERGY: 1485 2525.4786 3599.8232 5608.2556 10.6026 -89460.6712 1873.8902 0.0000 0.0000 0.0000 -75842.6210 0.0000 -75842.6210 -75842.6210 0.0000 -4456.1536 -4466.2396 329585.6008 -4456.1536 -4466.2396 LINE MINIMIZER REDUCING GRADIENT FROM 15159.4 TO 15.1594 PRESSURE: 1486 -4554.95 -133.475 -102.48 -133.475 -4622.01 32.9092 -102.48 32.9092 -4228.77 GPRESSURE: 1486 -4551.31 -128.072 -103.081 -122.097 -4621.96 34.0557 -107.091 37.6439 -4223.51 ENERGY: 1486 2527.9391 3598.9512 5607.6644 10.5757 -89472.2910 1878.3287 0.0000 0.0000 0.0000 -75848.8319 0.0000 -75848.8319 -75848.8319 0.0000 -4468.5788 -4465.5932 329585.6008 -4468.5788 -4465.5932 PRESSURE: 1487 -4565.82 -136.703 -100.672 -136.703 -4637.47 34.8827 -100.672 34.8827 -4249.99 GPRESSURE: 1487 -4548.99 -128.963 -99.3469 -122.006 -4618.84 38.2282 -104.792 42.2801 -4228.01 ENERGY: 1487 2532.9970 3599.0474 5607.1684 10.6457 -89484.1593 1883.1625 0.0000 0.0000 0.0000 -75851.1383 0.0000 -75851.1383 -75851.1383 0.0000 -4484.4261 -4465.2784 329585.6008 -4484.4261 -4465.2784 PRESSURE: 1488 -4597.02 -142.949 -97.1351 -142.949 -4678.32 38.6908 -97.1351 38.6908 -4302.12 GPRESSURE: 1488 -4544.56 -130.577 -92.09 -121.669 -4613.04 46.5585 -100.39 51.4747 -4237.58 ENERGY: 1488 2550.9611 3602.1425 5606.4667 11.0809 -89508.2263 1894.1004 0.0000 0.0000 0.0000 -75843.4747 0.0000 -75843.4747 -75843.4747 0.0000 -4525.8198 -4465.0583 329585.6008 -4525.8198 -4465.0583 LINE MINIMIZER BRACKET: DX 0.000542715 0.00108543 DU -2.30641 7.66361 DUDX -7844.47 -473.77 14488.9 PRESSURE: 1489 -4568.3 -137.369 -100.313 -137.369 -4640.85 35.2606 -100.313 35.2606 -4254.57 GPRESSURE: 1489 -4548.46 -129.166 -98.6078 -122.013 -4618.12 39.0525 -104.339 43.1905 -4228.89 ENERGY: 1489 2534.3213 3599.1828 5607.0807 10.6714 -89486.4806 1884.1785 0.0000 0.0000 0.0000 -75851.0459 0.0000 -75851.0459 -75851.0459 0.0000 -4487.9082 -4465.1561 329585.6008 -4487.9082 -4465.1561 LINE MINIMIZER BRACKET: DX 0.000542715 0.000108543 DU -2.30641 0.0923957 DUDX -7844.47 -473.77 1008.57 PRESSURE: 1490 -4566.29 -136.833 -100.602 -136.833 -4638.07 34.9307 -100.602 34.9307 -4250.79 GPRESSURE: 1490 -4548.93 -129.012 -99.2083 -122.018 -4618.71 38.3555 -104.705 42.4222 -4228.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2533.2261 3599.0688 5607.1524 10.6500 -89484.5843 1883.3429 0.0000 0.0000 0.0000 -75851.1441 0.0000 -75851.1441 -75851.1441 0.0000 -4485.0512 -4465.2682 329585.6008 -4485.0512 -4465.2682 LINE MINIMIZER BRACKET: DX 1.94053e-05 8.91376e-05 DU -0.00574377 0.0981395 DUDX -473.77 -208.893 1008.57 PRESSURE: 1491 -4566.48 -136.884 -100.575 -136.884 -4638.34 34.9601 -100.575 34.9601 -4251.17 GPRESSURE: 1491 -4548.87 -129.024 -99.1504 -122.014 -4618.65 38.422 -104.67 42.4956 -4228.24 ENERGY: 1491 2533.3324 3599.0790 5607.1451 10.6520 -89484.7703 1883.4260 0.0000 0.0000 0.0000 -75851.1357 0.0000 -75851.1357 -75851.1357 0.0000 -4485.3289 -4465.2533 329585.6008 -4485.3289 -4465.2533 LINE MINIMIZER BRACKET: DX 1.94053e-05 8.91376e-06 DU -0.00574377 0.00835266 DUDX -473.77 -208.893 -87.3432 PRESSURE: 1492 -4566.29 -136.833 -100.602 -136.833 -4638.07 34.9307 -100.602 34.9307 -4250.79 GPRESSURE: 1492 -4548.93 -129.012 -99.2083 -122.018 -4618.71 38.3555 -104.705 42.4222 -4228.16 ENERGY: 1492 2533.2261 3599.0688 5607.1524 10.6500 -89484.5843 1883.3429 0.0000 0.0000 0.0000 -75851.1441 0.0000 -75851.1441 -75851.1441 0.0000 -4485.0512 -4465.2682 329585.6008 -4485.0512 -4465.2682 LINE MINIMIZER REDUCING GRADIENT FROM 13620.2 TO 13.6202 PRESSURE: 1493 -4567.68 -135.497 -101.666 -135.497 -4641.25 34.9851 -101.666 34.9851 -4262 GPRESSURE: 1493 -4543.41 -128.307 -99.8542 -121.049 -4612.82 36.6844 -105.685 40.9405 -4229.9 ENERGY: 1493 2535.3204 3599.3944 5606.6262 10.6962 -89497.0586 1888.1499 0.0000 0.0000 0.0000 -75856.8716 0.0000 -75856.8716 -75856.8716 0.0000 -4490.3084 -4462.0421 329585.6008 -4490.3084 -4462.0421 PRESSURE: 1494 -4572.33 -134.112 -102.823 -134.112 -4647.67 35.1223 -102.823 35.1223 -4276.28 GPRESSURE: 1494 -4538.4 -127.515 -100.634 -120.008 -4607.39 35.1386 -106.789 39.5778 -4231.98 ENERGY: 1494 2539.9532 3600.6205 5606.1596 10.7891 -89509.8345 1893.3186 0.0000 0.0000 0.0000 -75858.9936 0.0000 -75858.9936 -75858.9936 0.0000 -4498.7592 -4459.2579 329585.6008 -4498.7592 -4459.2579 PRESSURE: 1495 -4590.29 -131.25 -104.909 -131.25 -4669.41 35.2298 -104.909 35.2298 -4313.73 GPRESSURE: 1495 -4528.8 -125.787 -102.123 -117.823 -4597.06 32.0443 -108.912 36.8262 -4236.85 ENERGY: 1495 2556.8256 3605.7787 5605.4053 11.1128 -89535.6991 1904.8134 0.0000 0.0000 0.0000 -75851.7634 0.0000 -75851.7634 -75851.7634 0.0000 -4524.4749 -4454.2373 329585.6008 -4524.4749 -4454.2373 LINE MINIMIZER BRACKET: DX 0.000568717 0.00113743 DU -2.12205 7.23024 DUDX -6999 -358.769 13025.5 PRESSURE: 1496 -4573.56 -133.843 -103.025 -133.843 -4649.29 35.1447 -103.025 35.1447 -4279.48 GPRESSURE: 1496 -4537.38 -127.366 -100.768 -119.807 -4606.31 34.8277 -106.986 39.3066 -4232.41 ENERGY: 1496 2541.1840 3600.9739 5606.0734 10.8132 -89512.3816 1894.3973 0.0000 0.0000 0.0000 -75858.9399 0.0000 -75858.9399 -75858.9399 0.0000 -4500.7790 -4458.7012 329585.6008 -4500.7790 -4458.7012 LINE MINIMIZER BRACKET: DX 0.000568717 0.000113743 DU -2.12205 0.0536936 DUDX -6999 -358.769 972.656 PRESSURE: 1497 -4572.56 -134.048 -102.863 -134.048 -4647.97 35.12 -102.863 35.12 -4276.96 GPRESSURE: 1497 -4538.15 -127.476 -100.659 -119.96 -4607.11 35.0646 -106.828 39.5118 -4232.07 ENERGY: 1497 2540.2103 3600.6938 5606.1408 10.7941 -89510.3629 1893.5502 0.0000 0.0000 0.0000 -75858.9737 0.0000 -75858.9737 -75858.9737 0.0000 -4499.1605 -4459.1121 329585.6008 -4499.1605 -4459.1121 LINE MINIMIZER BRACKET: DX 0.000568717 2.45584e-05 DU -2.12205 0.0198917 DUDX -6999 -358.769 -71.2514 PRESSURE: 1498 -4572.33 -134.112 -102.823 -134.112 -4647.67 35.1223 -102.823 35.1223 -4276.28 GPRESSURE: 1498 -4538.4 -127.515 -100.634 -120.008 -4607.39 35.1386 -106.789 39.5778 -4231.98 ENERGY: 1498 2539.9532 3600.6205 5606.1596 10.7891 -89509.8345 1893.3186 0.0000 0.0000 0.0000 -75858.9936 0.0000 -75858.9936 -75858.9936 0.0000 -4498.7592 -4459.2579 329585.6008 -4498.7592 -4459.2579 LINE MINIMIZER REDUCING GRADIENT FROM 15100.8 TO 15.1008 PRESSURE: 1499 -4555.54 -134.941 -101.993 -134.941 -4630.41 36.0565 -101.993 36.0565 -4251.73 GPRESSURE: 1499 -4533.25 -130.169 -101.919 -122.38 -4603.78 34.8233 -107.498 39.3663 -4217.09 ENERGY: 1499 2537.1847 3600.2669 5605.6279 10.7475 -89516.9505 1898.2395 0.0000 0.0000 0.0000 -75864.8839 0.0000 -75864.8839 -75864.8839 0.0000 -4479.2260 -4451.3752 329585.6008 -4479.2260 -4451.3752 PRESSURE: 1500 -4541.81 -135.847 -101.068 -135.847 -4616.46 37.179 -101.068 37.179 -4230.36 GPRESSURE: 1500 -4528.19 -132.825 -103.159 -124.76 -4600.46 34.7499 -108.163 39.3646 -4202.5 TIMING: 1500 CPU: 15.7674, 0.0100519/step Wall: 15.7674, 0.0100519/step, 0.0069805 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 2537.5871 3600.8916 5605.1709 10.7932 -89524.0975 1903.5517 0.0000 0.0000 0.0000 -75866.1030 0.0000 -75866.1030 -75866.1030 0.0000 -4462.8769 -4443.7156 329585.6008 -4462.8769 -4443.7156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.011 seconds, 3688.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -4524.22 -138.094 -99.1009 -138.094 -4598.97 39.5729 -99.1009 39.5729 -4197.4 GPRESSURE: 1501 -4518.99 -138.406 -105.686 -129.799 -4595.21 34.927 -109.486 39.617 -4174.38 ENERGY: 1501 2547.9380 3605.0791 5604.4823 11.1413 -89538.9379 1915.4277 0.0000 0.0000 0.0000 -75854.8696 0.0000 -75854.8696 -75854.8696 0.0000 -4440.1936 -4429.5280 329585.6008 -4440.1936 -4429.5280 LINE MINIMIZER BRACKET: DX 0.000537435 0.00107487 DU -1.21907 11.2334 DUDX -6633.62 1875.78 19068.6 PRESSURE: 1502 -4544.66 -135.616 -101.297 -135.616 -4619.28 36.9497 -101.297 36.9497 -4234.88 GPRESSURE: 1502 -4529.35 -132.202 -102.893 -124.199 -4601.13 34.7848 -108.03 39.3839 -4205.74 ENERGY: 1502 2537.2182 3600.6645 5605.2678 10.7753 -89522.4552 1902.3142 0.0000 0.0000 0.0000 -75866.2152 0.0000 -75866.2152 -75866.2152 0.0000 -4466.2733 -4445.4050 329585.6008 -4466.2733 -4445.4050 LINE MINIMIZER BRACKET: DX 0.000415803 0.000121632 DU -1.3313 0.112229 DUDX -6633.62 -54.6492 1875.78 PRESSURE: 1503 -4544.38 -135.636 -101.266 -135.636 -4618.97 36.9736 -101.266 36.9736 -4234.43 GPRESSURE: 1503 -4529.24 -132.261 -102.913 -124.253 -4601.05 34.7819 -108.035 39.3832 -4205.43 ENERGY: 1503 2537.2477 3600.6850 5605.2579 10.7769 -89522.6200 1902.4370 0.0000 0.0000 0.0000 -75866.2154 0.0000 -75866.2154 -75866.2154 0.0000 -4465.9271 -4445.2364 329585.6008 -4465.9271 -4445.2364 LINE MINIMIZER BRACKET: DX 1.21632e-05 0.000109469 DU -0.000238403 0.112468 DUDX -54.6492 138.336 1875.78 PRESSURE: 1504 -4544.52 -135.631 -101.28 -135.631 -4619.12 36.959 -101.28 36.959 -4234.63 GPRESSURE: 1504 -4529.3 -132.239 -102.904 -124.234 -4601.09 34.779 -108.033 39.3794 -4205.57 ENERGY: 1504 2537.2346 3600.6760 5605.2623 10.7762 -89522.5554 1902.3832 0.0000 0.0000 0.0000 -75866.2232 0.0000 -75866.2232 -75866.2232 0.0000 -4466.0874 -4445.3191 329585.6008 -4466.0874 -4445.3191 LINE MINIMIZER BRACKET: DX 6.83637e-06 5.32688e-06 DU -0.008024 0.0077856 DUDX -54.6492 53.8744 138.336 PRESSURE: 1505 -4544.53 -135.631 -101.279 -135.631 -4619.13 36.9569 -101.279 36.9569 -4234.66 GPRESSURE: 1505 -4529.3 -132.237 -102.901 -124.232 -4601.1 34.7783 -108.03 39.3787 -4205.59 ENERGY: 1505 2537.2329 3600.6748 5605.2628 10.7761 -89522.5451 1902.3763 0.0000 0.0000 0.0000 -75866.2222 0.0000 -75866.2222 -75866.2222 0.0000 -4466.1056 -4445.3272 329585.6008 -4466.1056 -4445.3272 LINE MINIMIZER BRACKET: DX 6.83637e-07 5.32688e-06 DU -0.00102321 0.0077856 DUDX 43.0051 53.8744 138.336 PRESSURE: 1506 -4544.52 -135.631 -101.28 -135.631 -4619.12 36.959 -101.28 36.959 -4234.63 GPRESSURE: 1506 -4529.3 -132.239 -102.904 -124.234 -4601.09 34.779 -108.033 39.3794 -4205.57 ENERGY: 1506 2537.2346 3600.6760 5605.2623 10.7762 -89522.5554 1902.3832 0.0000 0.0000 0.0000 -75866.2232 0.0000 -75866.2232 -75866.2232 0.0000 -4466.0874 -4445.3191 329585.6008 -4466.0874 -4445.3191 LINE MINIMIZER REDUCING GRADIENT FROM 15596.5 TO 15.5965 PRESSURE: 1507 -4526.59 -134.115 -100.546 -134.115 -4596.12 38.3888 -100.546 38.3888 -4221.18 GPRESSURE: 1507 -4529.38 -132.661 -102.832 -124.299 -4596.67 35.8018 -106.415 40.6536 -4206.38 ENERGY: 1507 2532.0501 3600.7800 5604.8030 10.8464 -89528.3122 1907.5551 0.0000 0.0000 0.0000 -75872.2776 0.0000 -75872.2776 -75872.2776 0.0000 -4447.9644 -4444.1447 329585.6008 -4447.9644 -4444.1447 PRESSURE: 1508 -4511.93 -132.509 -99.9761 -132.509 -4576.79 39.898 -99.9761 39.898 -4211.13 GPRESSURE: 1508 -4529.57 -132.953 -102.944 -124.24 -4592.71 36.9352 -104.966 42.0155 -4207.61 ENERGY: 1508 2529.5221 3601.8212 5604.4310 11.0273 -89534.2117 1913.1310 0.0000 0.0000 0.0000 -75874.2792 0.0000 -75874.2792 -75874.2792 0.0000 -4433.2859 -4443.2977 329585.6008 -4433.2859 -4443.2977 PRESSURE: 1509 -4492.86 -128.9 -98.5895 -128.9 -4549.07 42.9994 -98.5895 42.9994 -4200.31 GPRESSURE: 1509 -4530.72 -133.132 -102.993 -123.652 -4586.08 39.4426 -101.875 44.9193 -4210.37 ENERGY: 1509 2532.4056 3606.7147 5603.9503 11.7197 -89546.3494 1925.5777 0.0000 0.0000 0.0000 -75865.9815 0.0000 -75865.9815 -75865.9815 0.0000 -4414.0800 -4442.3885 329585.6008 -4414.0800 -4442.3885 LINE MINIMIZER BRACKET: DX 0.00051767 0.00103534 DU -2.00156 8.29765 DUDX -7769.68 69.048 15851.7 PRESSURE: 1510 -4513.23 -132.684 -100.051 -132.684 -4578.54 39.7616 -100.051 39.7616 -4211.99 GPRESSURE: 1510 -4529.52 -132.94 -102.949 -124.262 -4593.06 36.8336 -105.128 41.8943 -4207.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2529.6557 3601.6749 5604.4642 11.0042 -89533.6038 1912.5547 0.0000 0.0000 0.0000 -75874.2501 0.0000 -75874.2501 -75874.2501 0.0000 -4434.5857 -4443.3544 329585.6008 -4434.5857 -4443.3544 LINE MINIMIZER BRACKET: DX 5.1767e-05 0.00103534 DU -0.0290591 8.29765 DUDX -715.811 69.048 15851.7 PRESSURE: 1511 -4512.05 -132.519 -99.9896 -132.519 -4576.97 39.8887 -99.9896 39.8887 -4211.2 GPRESSURE: 1511 -4529.56 -132.944 -102.951 -124.234 -4592.75 36.9299 -104.988 42.0074 -4207.58 ENERGY: 1511 2529.5343 3601.8061 5604.4343 11.0249 -89534.1439 1913.0732 0.0000 0.0000 0.0000 -75874.2711 0.0000 -75874.2711 -75874.2711 0.0000 -4433.4061 -4443.2949 329585.6008 -4433.4061 -4443.2949 LINE MINIMIZER BRACKET: DX 5.1767e-06 0.00103534 DU -0.00805997 8.29765 DUDX -9.41572 69.048 15851.7 LINE MINIMIZER REDUCING GRADIENT FROM 14720.9 TO 14.7209 PRESSURE: 1512 -4507.21 -128.547 -101.273 -128.547 -4574.25 38.4929 -101.273 38.4929 -4201.32 GPRESSURE: 1512 -4523.22 -129.754 -102.895 -122.46 -4587.14 36.1521 -104.057 40.4262 -4202.86 ENERGY: 1512 2529.2163 3603.4218 5604.0690 11.0475 -89546.2980 1918.2868 0.0000 0.0000 0.0000 -75880.2568 0.0000 -75880.2568 -75880.2568 0.0000 -4427.5953 -4437.7390 329585.6008 -4427.5953 -4437.7390 PRESSURE: 1513 -4505.6 -124.632 -102.56 -124.632 -4574.8 37.0791 -102.56 37.0791 -4194.36 GPRESSURE: 1513 -4517.08 -126.615 -102.866 -120.751 -4581.84 35.4189 -103.173 38.8779 -4198.18 ENERGY: 1513 2531.2024 3605.9964 5603.7755 11.1154 -89558.5113 1923.8580 0.0000 0.0000 0.0000 -75882.5636 0.0000 -75882.5636 -75882.5636 0.0000 -4424.9204 -4432.3674 329585.6008 -4424.9204 -4432.3674 PRESSURE: 1514 -4512.24 -116.913 -104.944 -116.913 -4586.24 34.3787 -104.944 34.3787 -4190.04 GPRESSURE: 1514 -4505.52 -120.461 -102.7 -117.484 -4572.83 34.3105 -101.309 36.0514 -4189.76 ENERGY: 1514 2542.1441 3614.0309 5603.4055 11.3867 -89583.6185 1936.1477 0.0000 0.0000 0.0000 -75876.5035 0.0000 -75876.5035 -75876.5035 0.0000 -4429.5070 -4422.7050 329585.6008 -4429.5070 -4422.7050 LINE MINIMIZER BRACKET: DX 0.000530032 0.00106006 DU -2.30678 6.06008 DUDX -7942.59 -1109.48 12780.8 PRESSURE: 1515 -4505.74 -123.869 -102.814 -123.869 -4575.39 36.8153 -102.814 36.8153 -4193.43 GPRESSURE: 1515 -4515.95 -126.009 -102.859 -120.434 -4580.91 35.3022 -102.996 38.5902 -4197.36 ENERGY: 1515 2531.8772 3606.6266 5603.7255 11.1344 -89561.0388 1925.0167 0.0000 0.0000 0.0000 -75882.6585 0.0000 -75882.6585 -75882.6585 0.0000 -4424.8518 -4431.4047 329585.6008 -4424.8518 -4431.4047 LINE MINIMIZER BRACKET: DX 0.000106006 0.000954057 DU -0.0949037 6.15498 DUDX -1109.48 265.583 12780.8 PRESSURE: 1516 -4505.71 -123.961 -102.773 -123.961 -4575.31 36.8364 -102.773 36.8364 -4193.53 GPRESSURE: 1516 -4516.07 -126.083 -102.848 -120.474 -4581.01 35.3063 -103.004 38.6148 -4197.46 ENERGY: 1516 2531.7953 3606.5525 5603.7311 11.1321 -89560.7473 1924.8834 0.0000 0.0000 0.0000 -75882.6528 0.0000 -75882.6528 -75882.6528 0.0000 -4424.8506 -4431.5120 329585.6008 -4424.8506 -4431.5120 LINE MINIMIZER BRACKET: DX 1.21263e-05 0.000954057 DU -0.00564432 6.15498 DUDX 108.145 265.583 12780.8 PRESSURE: 1517 -4505.74 -123.869 -102.814 -123.869 -4575.39 36.8153 -102.814 36.8153 -4193.43 GPRESSURE: 1517 -4515.95 -126.009 -102.859 -120.434 -4580.91 35.3022 -102.996 38.5902 -4197.36 ENERGY: 1517 2531.8772 3606.6266 5603.7255 11.1344 -89561.0389 1925.0167 0.0000 0.0000 0.0000 -75882.6585 0.0000 -75882.6585 -75882.6585 0.0000 -4424.8518 -4431.4047 329585.6008 -4424.8518 -4431.4047 LINE MINIMIZER REDUCING GRADIENT FROM 14177.7 TO 14.1777 PRESSURE: 1518 -4511.78 -125.872 -102.139 -125.872 -4584.91 35.8493 -102.139 35.8493 -4183.95 GPRESSURE: 1518 -4508.8 -128.476 -103.737 -124.738 -4579.77 35.2216 -103.044 37.4572 -4182.8 ENERGY: 1518 2533.7307 3609.0481 5603.4429 11.0183 -89575.7328 1930.5352 0.0000 0.0000 0.0000 -75887.9575 0.0000 -75887.9575 -75887.9575 0.0000 -4426.8803 -4423.7914 329585.6008 -4426.8803 -4423.7914 PRESSURE: 1519 -4520.99 -127.857 -101.452 -127.857 -4597.74 34.9721 -101.452 34.9721 -4177.79 GPRESSURE: 1519 -4501.91 -130.954 -104.615 -129.046 -4579.12 35.2675 -103.084 36.4203 -4168.71 ENERGY: 1519 2538.5791 3612.5621 5603.2384 10.9913 -89590.5569 1936.3991 0.0000 0.0000 0.0000 -75888.7868 0.0000 -75888.7868 -75888.7868 0.0000 -4432.1733 -4416.5780 329585.6008 -4432.1733 -4416.5780 PRESSURE: 1520 -4548.82 -131.848 -100.01 -131.848 -4633.62 33.4383 -100.01 33.4383 -4175.37 GPRESSURE: 1520 -4488.7 -136.036 -106.309 -137.756 -4579.6 35.7282 -103.129 34.6456 -4141.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2557.3289 3622.8698 5603.0619 11.2086 -89620.6839 1949.2320 0.0000 0.0000 0.0000 -75876.9827 0.0000 -75876.9827 -75876.9827 0.0000 -4452.6025 -4403.3904 329585.6008 -4452.6025 -4403.3904 LINE MINIMIZER BRACKET: DX 0.000530157 0.00106031 DU -0.829323 11.8041 DUDX -5761.89 2711.17 19884.2 PRESSURE: 1521 -4517.73 -127.229 -101.647 -127.229 -4593.25 35.2378 -101.647 35.2378 -4179.35 GPRESSURE: 1521 -4504.07 -130.165 -104.315 -127.68 -4579.21 35.2344 -103.046 36.7383 -4173.09 ENERGY: 1521 2536.7168 3611.3297 5603.2948 10.9902 -89585.8141 1934.5015 0.0000 0.0000 0.0000 -75888.9812 0.0000 -75888.9812 -75888.9812 0.0000 -4430.1090 -4418.7911 329585.6008 -4430.1090 -4418.7911 LINE MINIMIZER BRACKET: DX 0.000362065 0.000168092 DU -1.02367 0.194342 DUDX -5761.89 17.459 2711.17 PRESSURE: 1522 -4517.1 -127.083 -101.673 -127.083 -4592.34 35.3023 -101.673 35.3023 -4179.71 GPRESSURE: 1522 -4504.57 -129.985 -104.234 -127.377 -4579.25 35.2361 -103.021 36.8134 -4174.03 ENERGY: 1522 2536.3552 3611.0786 5603.3080 10.9911 -89584.8029 1934.0975 0.0000 0.0000 0.0000 -75888.9725 0.0000 -75888.9725 -75888.9725 0.0000 -4429.7174 -4419.2822 329585.6008 -4429.7174 -4419.2822 LINE MINIMIZER BRACKET: DX 3.62065e-05 0.000168092 DU -0.00863723 0.194342 DUDX -561.665 17.459 2711.17 PRESSURE: 1523 -4517.66 -127.215 -101.648 -127.215 -4593.15 35.2401 -101.648 35.2401 -4179.38 GPRESSURE: 1523 -4504.12 -130.147 -104.305 -127.649 -4579.2 35.23 -103.041 36.7417 -4173.18 ENERGY: 1523 2536.6800 3611.3044 5603.2961 10.9903 -89585.7072 1934.4610 0.0000 0.0000 0.0000 -75888.9754 0.0000 -75888.9754 -75888.9754 0.0000 -4430.0624 -4418.8335 329585.6008 -4430.0624 -4418.8335 LINE MINIMIZER BRACKET: DX 3.62065e-06 0.000168092 DU -0.00571943 0.194342 DUDX -40.4583 17.459 2711.17 PRESSURE: 1524 -4517.72 -127.227 -101.649 -127.227 -4593.24 35.2386 -101.649 35.2386 -4179.35 GPRESSURE: 1524 -4504.08 -130.163 -104.315 -127.677 -4579.21 35.2346 -103.046 36.7392 -4173.1 ENERGY: 1524 2536.7131 3611.3272 5603.2949 10.9902 -89585.8047 1934.4974 0.0000 0.0000 0.0000 -75888.9819 0.0000 -75888.9819 -75888.9819 0.0000 -4430.1058 -4418.7968 329585.6008 -4430.1058 -4418.7968 LINE MINIMIZER BRACKET: DX 3.25858e-06 3.62065e-07 DU -0.00642599 0.000706557 DUDX -40.4583 11.6622 17.459 LINE MINIMIZER REDUCING GRADIENT FROM 12090.5 TO 12.0905 PRESSURE: 1525 -4512.4 -124.222 -99.1457 -124.222 -4584 35.3411 -99.1457 35.3411 -4181.56 GPRESSURE: 1525 -4498.79 -127.699 -104.251 -126.436 -4573.31 34.9943 -102.048 36.5159 -4172.61 ENERGY: 1525 2534.9842 3612.5259 5602.9983 10.9986 -89594.8120 1939.4009 0.0000 0.0000 0.0000 -75893.9042 0.0000 -75893.9042 -75893.9042 0.0000 -4425.9859 -4414.9052 329585.6008 -4425.9859 -4414.9052 PRESSURE: 1526 -4509.8 -121.219 -96.7372 -121.219 -4577.55 35.7285 -96.7372 35.7285 -4186.61 GPRESSURE: 1526 -4493.78 -125.255 -104.307 -125.191 -4567.85 35.0607 -101.16 36.5948 -4172.56 ENERGY: 1526 2536.2087 3614.6411 5602.7762 11.1310 -89603.8925 1944.5758 0.0000 0.0000 0.0000 -75894.5597 0.0000 -75894.5597 -75894.5597 0.0000 -4424.6555 -4411.3964 329585.6008 -4424.6555 -4411.3964 PRESSURE: 1527 -4512.43 -114.998 -91.6501 -114.998 -4573.04 36.614 -91.6501 36.614 -4204.94 GPRESSURE: 1527 -4484.15 -120.197 -104.195 -122.514 -4558.23 35.376 -99.1323 36.8886 -4173.45 ENERGY: 1527 2547.5362 3621.6193 5602.5523 11.7767 -89622.1151 1955.7852 0.0000 0.0000 0.0000 -75882.8454 0.0000 -75882.8454 -75882.8454 0.0000 -4430.1367 -4405.2761 329585.6008 -4430.1367 -4405.2761 LINE MINIMIZER BRACKET: DX 0.000573248 0.0011465 DU -0.655516 11.7143 DUDX -4705.02 2704.15 17625.5 PRESSURE: 1528 -4510.45 -122.303 -97.5542 -122.303 -4579.53 35.6092 -97.5542 35.6092 -4184.57 GPRESSURE: 1528 -4495.56 -126.142 -104.254 -125.659 -4569.75 35.0559 -101.443 36.5823 -4172.58 ENERGY: 1528 2535.4417 3613.7934 5602.8457 11.0702 -89600.7316 1942.7257 0.0000 0.0000 0.0000 -75894.8548 0.0000 -75894.8548 -75894.8548 0.0000 -4424.8508 -4412.6300 329585.6008 -4424.8508 -4412.6300 LINE MINIMIZER BRACKET: DX 0.000371808 0.000201441 DU -0.950614 0.295098 DUDX -4705.02 97.1841 2704.15 PRESSURE: 1529 -4510.57 -122.5 -97.7123 -122.5 -4579.91 35.5778 -97.7123 35.5778 -4184.15 GPRESSURE: 1529 -4495.85 -126.302 -104.254 -125.742 -4570.08 35.0454 -101.504 36.5711 -4172.51 ENERGY: 1529 2535.3400 3613.6493 5602.8596 11.0607 -89600.1085 1942.3880 0.0000 0.0000 0.0000 -75894.8109 0.0000 -75894.8109 -75894.8109 0.0000 -4424.8767 -4412.8154 329585.6008 -4424.8767 -4412.8154 LINE MINIMIZER BRACKET: DX 3.71808e-05 0.000201441 DU -0.0439257 0.295098 DUDX -383.479 97.1841 2704.15 PRESSURE: 1530 -4510.47 -122.321 -97.5748 -122.321 -4579.56 35.6073 -97.5748 35.6073 -4184.52 GPRESSURE: 1530 -4495.59 -126.157 -104.259 -125.666 -4569.78 35.056 -101.454 36.5824 -4172.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2535.4309 3613.7788 5602.8471 11.0693 -89600.6676 1942.6919 0.0000 0.0000 0.0000 -75894.8496 0.0000 -75894.8496 -75894.8496 0.0000 -4424.8509 -4412.6466 329585.6008 -4424.8509 -4412.6466 LINE MINIMIZER BRACKET: DX 3.71808e-06 0.000201441 DU -0.00522769 0.295098 DUDX 49.1438 97.1841 2704.15 PRESSURE: 1531 -4510.45 -122.303 -97.5542 -122.303 -4579.53 35.6092 -97.5542 35.6092 -4184.57 GPRESSURE: 1531 -4495.56 -126.142 -104.254 -125.659 -4569.75 35.0558 -101.443 36.5823 -4172.58 ENERGY: 1531 2535.4417 3613.7934 5602.8457 11.0702 -89600.7316 1942.7257 0.0000 0.0000 0.0000 -75894.8548 0.0000 -75894.8548 -75894.8548 0.0000 -4424.8508 -4412.6300 329585.6008 -4424.8508 -4412.6300 LINE MINIMIZER REDUCING GRADIENT FROM 13409.2 TO 13.4092 PRESSURE: 1532 -4494.73 -120.644 -94.357 -120.644 -4567.8 37.8053 -94.357 37.8053 -4175.02 GPRESSURE: 1532 -4490.06 -123.494 -100.085 -124.475 -4568.66 36.9645 -97.5757 38.8392 -4171.71 ENERGY: 1532 2532.4296 3613.0535 5602.4000 11.1111 -89607.1116 1947.4413 0.0000 0.0000 0.0000 -75900.6761 0.0000 -75900.6761 -75900.6761 0.0000 -4412.5192 -4410.1449 329585.6008 -4412.5192 -4410.1449 PRESSURE: 1533 -4481.95 -119.011 -91.1473 -119.011 -4559.01 39.9707 -91.1473 39.9707 -4168.19 GPRESSURE: 1533 -4484.76 -120.912 -95.9064 -123.357 -4567.89 38.9022 -93.7039 41.0958 -4170.94 ENERGY: 1533 2531.2081 3612.8981 5602.0126 11.2021 -89613.5816 1952.4373 0.0000 0.0000 0.0000 -75903.8235 0.0000 -75903.8235 -75903.8235 0.0000 -4403.0510 -4407.8630 329585.6008 -4403.0510 -4407.8630 PRESSURE: 1534 -4465.11 -115.67 -84.7335 -115.67 -4550.54 44.4366 -84.7335 44.4366 -4163.07 GPRESSURE: 1534 -4474.58 -115.825 -87.6329 -121.189 -4567.6 43.1316 -85.9873 45.8568 -4170.16 ENERGY: 1534 2534.1830 3614.3414 5601.4111 11.5343 -89626.9925 1963.3153 0.0000 0.0000 0.0000 -75902.2074 0.0000 -75902.2074 -75902.2074 0.0000 -4392.9050 -4404.1172 329585.6008 -4392.9050 -4404.1172 LINE MINIMIZER BRACKET: DX 0.000536083 0.00107217 DU -3.14739 1.61609 DUDX -8467.63 -3492.43 6604.86 PRESSURE: 1535 -4474.72 -117.897 -88.9073 -117.897 -4554.68 41.5188 -88.9073 41.5188 -4165.18 GPRESSURE: 1535 -4481.12 -119.163 -93.0068 -122.632 -4567.61 40.3373 -91.0041 42.7177 -4170.64 ENERGY: 1535 2531.4225 3613.1363 5601.7764 11.2954 -89618.2104 1956.0993 0.0000 0.0000 0.0000 -75904.4807 0.0000 -75904.4807 -75904.4807 0.0000 -4398.1967 -4406.4559 329585.6008 -4398.1967 -4406.4559 LINE MINIMIZER BRACKET: DX 0.000374466 0.000697701 DU -0.657205 2.27329 DUDX -3492.43 8.57898 6604.86 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 20768.1 TO 20.7681 PRESSURE: 1536 -4636.27 -173.681 -149.196 -173.681 -4688.23 9.66236 -149.196 9.66236 -4204.6 GPRESSURE: 1536 -4555.85 -169.04 -129.617 -166.648 -4601.56 5.30472 -129.865 7.42138 -4158.54 ENERGY: 1536 2727.0574 3644.1675 5601.8723 12.5012 -89662.3167 1956.9113 0.0000 0.0000 0.0000 -75719.8070 0.0000 -75719.8070 -75719.8070 0.0000 -4509.7028 -4438.6495 329585.6008 -4509.7028 -4438.6495 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 184.674 DUDX -20768.1 -20768.1 110960 PRESSURE: 1537 -4494.68 -127.832 -98.2021 -127.832 -4570.87 36.3731 -98.2021 36.3731 -4165 GPRESSURE: 1537 -4489.24 -127.971 -98.6039 -130.539 -4569.83 34.7314 -96.9404 37.0301 -4164.8 ENERGY: 1537 2534.2449 3611.5684 5601.4883 10.9118 -89625.1797 1955.7727 0.0000 0.0000 0.0000 -75911.1935 0.0000 -75911.1935 -75911.1935 0.0000 -4410.1849 -4407.9553 329585.6008 -4410.1849 -4407.9553 LINE MINIMIZER BRACKET: DX 0.000645865 0.00345014 DU -6.71284 191.387 DUDX -20768.1 3.62238 110960 LINE MINIMIZER REDUCING GRADIENT FROM 11031.6 TO 11.0316 PRESSURE: 1538 -4497.12 -125.787 -100.852 -125.787 -4571.37 38.0469 -100.852 38.0469 -4177.26 GPRESSURE: 1538 -4488.59 -126.315 -100.684 -127.604 -4566.58 36.2341 -99.6354 38.8027 -4171.01 ENERGY: 1538 2535.5943 3609.9538 5601.2699 10.8067 -89629.3691 1955.2673 0.0000 0.0000 0.0000 -75916.4770 0.0000 -75916.4770 -75916.4770 0.0000 -4415.2489 -4408.7232 329585.6008 -4415.2489 -4408.7232 PRESSURE: 1539 -4500.25 -123.705 -103.481 -123.705 -4572.46 39.7357 -103.481 39.7357 -4190.24 GPRESSURE: 1539 -4488.18 -124.645 -102.727 -124.643 -4563.48 37.7434 -102.305 40.5823 -4177.5 ENERGY: 1539 2539.1334 3609.3179 5601.1287 10.8634 -89633.5399 1954.8822 0.0000 0.0000 0.0000 -75918.2143 0.0000 -75918.2143 -75918.2143 0.0000 -4420.9812 -4409.7194 329585.6008 -4420.9812 -4409.7194 PRESSURE: 1540 -4508.52 -119.365 -108.663 -119.365 -4576.65 43.1468 -108.663 43.1468 -4218.34 GPRESSURE: 1540 -4488.05 -121.2 -106.7 -118.583 -4558 40.7686 -107.558 44.1458 -4191.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2552.7869 3610.9852 5601.0757 11.4585 -89641.8693 1954.4712 0.0000 0.0000 0.0000 -75911.0918 0.0000 -75911.0918 -75911.0918 0.0000 -4434.5040 -4412.4533 329585.6008 -4434.5040 -4412.4533 LINE MINIMIZER BRACKET: DX 0.000635837 0.00127167 DU -1.73728 7.12247 DUDX -5495.18 42.1036 11119.2 PRESSURE: 1541 -4499.89 -123.911 -103.228 -123.911 -4572.33 39.5659 -103.228 39.5659 -4188.92 GPRESSURE: 1541 -4488.19 -124.808 -102.533 -124.936 -4563.79 37.5919 -102.048 40.4041 -4176.85 ENERGY: 1541 2538.6809 3609.3375 5601.1393 10.8504 -89633.1256 1954.9153 0.0000 0.0000 0.0000 -75918.2021 0.0000 -75918.2021 -75918.2021 0.0000 -4420.3801 -4409.6115 329585.6008 -4420.3801 -4409.6115 LINE MINIMIZER BRACKET: DX 6.35837e-05 0.00127167 DU -0.0121895 7.12247 DUDX -511.668 42.1036 11119.2 PRESSURE: 1542 -4500.22 -123.726 -103.454 -123.726 -4572.45 39.7168 -103.454 39.7168 -4190.11 GPRESSURE: 1542 -4488.18 -124.661 -102.706 -124.673 -4563.51 37.7265 -102.277 40.5625 -4177.44 ENERGY: 1542 2539.0872 3609.3194 5601.1297 10.8620 -89633.5004 1954.8855 0.0000 0.0000 0.0000 -75918.2166 0.0000 -75918.2166 -75918.2166 0.0000 -4420.9231 -4409.7107 329585.6008 -4420.9231 -4409.7107 LINE MINIMIZER BRACKET: DX 5.72254e-05 6.35837e-06 DU -0.0145036 0.00231409 DUDX -511.668 -13.2695 42.1036 PRESSURE: 1543 -4500.22 -123.724 -103.456 -123.724 -4572.45 39.7185 -103.456 39.7185 -4190.12 GPRESSURE: 1543 -4488.18 -124.66 -102.708 -124.67 -4563.51 37.728 -102.28 40.5643 -4177.45 ENERGY: 1543 2539.0918 3609.3193 5601.1296 10.8621 -89633.5047 1954.8852 0.0000 0.0000 0.0000 -75918.2167 0.0000 -75918.2167 -75918.2167 0.0000 -4420.9293 -4409.7119 329585.6008 -4420.9293 -4409.7119 LINE MINIMIZER BRACKET: DX 6.35837e-07 5.72254e-06 DU -0.000129422 0.00244351 DUDX -13.2695 -7.73165 42.1036 LINE MINIMIZER REDUCING GRADIENT FROM 12959.2 TO 12.9592 PRESSURE: 1544 -4498.22 -126.35 -100.102 -126.35 -4568.37 40.274 -100.102 40.274 -4188.35 GPRESSURE: 1544 -4493.74 -127.037 -100.548 -126.773 -4567.38 38.3368 -101.233 42.1214 -4179.65 ENERGY: 1544 2537.4713 3607.7086 5601.0061 10.8909 -89634.2146 1954.1941 0.0000 0.0000 0.0000 -75922.9436 0.0000 -75922.9436 -75922.9436 0.0000 -4418.3126 -4413.5913 329585.6008 -4418.3126 -4413.5913 PRESSURE: 1545 -4496.64 -128.96 -96.6866 -128.96 -4564.8 40.931 -96.6866 40.931 -4187.08 GPRESSURE: 1545 -4499.27 -129.413 -98.3089 -128.876 -4571.39 39.0559 -100.11 43.79 -4181.9 ENERGY: 1545 2537.3177 3606.6931 5600.9087 10.9498 -89634.8984 1953.6312 0.0000 0.0000 0.0000 -75925.3979 0.0000 -75925.3979 -75925.3979 0.0000 -4416.1738 -4417.5167 329585.6008 -4416.1738 -4417.5167 PRESSURE: 1546 -4495.17 -134.049 -89.9327 -134.049 -4559.43 42.283 -89.9327 42.283 -4186.23 GPRESSURE: 1546 -4510.68 -134.087 -93.847 -133.005 -4580.01 40.5645 -97.8775 47.1831 -4186.71 ENERGY: 1546 2541.4074 3606.4462 5600.7922 11.1581 -89636.4241 1952.8860 0.0000 0.0000 0.0000 -75923.7343 0.0000 -75923.7343 -75923.7343 0.0000 -4413.6114 -4425.7998 329585.6008 -4413.6114 -4425.7998 LINE MINIMIZER BRACKET: DX 0.000451407 0.000902813 DU -2.45432 1.66359 DUDX -7997.24 -3039.79 6861.91 PRESSURE: 1547 -4496.02 -130.554 -94.5831 -130.554 -4562.93 41.3603 -94.5831 41.3603 -4186.62 GPRESSURE: 1547 -4502.85 -130.872 -96.9282 -130.163 -4574.04 39.5304 -99.422 44.851 -4183.4 ENERGY: 1547 2537.9626 3606.3612 5600.8612 11.0017 -89635.4031 1953.3451 0.0000 0.0000 0.0000 -75925.8712 0.0000 -75925.8712 -75925.8712 0.0000 -4415.1922 -4420.0945 329585.6008 -4415.1922 -4420.0945 LINE MINIMIZER BRACKET: DX 0.000281043 0.000621771 DU -0.473343 2.13694 DUDX -3039.79 44.4571 6861.91 PRESSURE: 1548 -4496.08 -130.387 -94.7922 -130.387 -4563.12 41.3165 -94.7922 41.3165 -4186.67 GPRESSURE: 1548 -4502.5 -130.718 -97.0649 -130.026 -4573.78 39.4824 -99.4901 44.7433 -4183.26 ENERGY: 1548 2537.8726 3606.3840 5600.8655 10.9960 -89635.3599 1953.3715 0.0000 0.0000 0.0000 -75925.8703 0.0000 -75925.8703 -75925.8703 0.0000 -4415.2901 -4419.8440 329585.6008 -4415.2901 -4419.8440 LINE MINIMIZER BRACKET: DX 2.81043e-05 0.000621771 DU -0.000919801 2.13694 DUDX -263.901 44.4571 6861.91 PRESSURE: 1549 -4496.05 -130.506 -94.6429 -130.506 -4562.99 41.3499 -94.6429 41.3499 -4186.63 GPRESSURE: 1549 -4502.76 -130.827 -96.9672 -130.123 -4573.96 39.5188 -99.4411 44.8222 -4183.35 ENERGY: 1549 2537.9361 3606.3676 5600.8624 11.0000 -89635.3930 1953.3526 0.0000 0.0000 0.0000 -75925.8742 0.0000 -75925.8742 -75925.8742 0.0000 -4415.2230 -4420.0252 329585.6008 -4415.2230 -4420.0252 LINE MINIMIZER BRACKET: DX 2.00105e-05 8.09374e-06 DU -0.00392977 0.00300997 DUDX -263.901 -44.3412 44.4571 PRESSURE: 1550 -4496.05 -130.51 -94.6368 -130.51 -4562.98 41.3511 -94.6368 41.3511 -4186.63 GPRESSURE: 1550 -4502.77 -130.831 -96.9632 -130.127 -4573.97 39.5201 -99.4391 44.8252 -4183.36 TIMING: 1550 CPU: 16.2854, 0.0103597/step Wall: 16.2854, 0.0103597/step, 0.00705032 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 2537.9387 3606.3669 5600.8623 11.0002 -89635.3943 1953.3519 0.0000 0.0000 0.0000 -75925.8743 0.0000 -75925.8743 -75925.8743 0.0000 -4415.2203 -4420.0325 329585.6008 -4415.2203 -4420.0325 LINE MINIMIZER BRACKET: DX 8.09374e-07 7.28437e-06 DU -1.18565e-05 0.00302182 DUDX -44.3412 -35.4615 44.4571 PRESSURE: 1551 -4496.04 -130.515 -94.6316 -130.515 -4562.98 41.3525 -94.6316 41.3525 -4186.63 GPRESSURE: 1551 -4502.77 -130.836 -96.9597 -130.132 -4573.98 39.5214 -99.4375 44.8282 -4183.36 ENERGY: 1551 2537.9411 3606.3664 5600.8622 11.0003 -89635.3949 1953.3512 0.0000 0.0000 0.0000 -75925.8737 0.0000 -75925.8737 -75925.8737 0.0000 -4415.2172 -4420.0384 329585.6008 -4415.2172 -4420.0384 LINE MINIMIZER BRACKET: DX 8.09374e-07 7.28437e-07 DU -1.18565e-05 0.000523745 DUDX -44.3412 -35.4615 -27.4689 PRESSURE: 1552 -4496.05 -130.51 -94.6368 -130.51 -4562.98 41.3511 -94.6368 41.3511 -4186.63 GPRESSURE: 1552 -4502.77 -130.831 -96.9632 -130.127 -4573.97 39.5202 -99.4391 44.8252 -4183.36 ENERGY: 1552 2537.9387 3606.3669 5600.8623 11.0002 -89635.3943 1953.3519 0.0000 0.0000 0.0000 -75925.8743 0.0000 -75925.8743 -75925.8743 0.0000 -4415.2203 -4420.0325 329585.6008 -4415.2203 -4420.0325 LINE MINIMIZER REDUCING GRADIENT FROM 15840.2 TO 15.8402 PRESSURE: 1553 -4485.91 -131.564 -96.7356 -131.564 -4557.63 41.7767 -96.7356 41.7767 -4183.06 GPRESSURE: 1553 -4498.55 -131.202 -97.8292 -130.422 -4573.23 38.8643 -101.654 44.3801 -4181.94 ENERGY: 1553 2535.8341 3605.1351 5600.6603 10.9367 -89636.2227 1952.5797 0.0000 0.0000 0.0000 -75931.0768 0.0000 -75931.0768 -75931.0768 0.0000 -4408.8673 -4417.9047 329585.6008 -4408.8673 -4417.9047 PRESSURE: 1554 -4476.34 -132.705 -98.8302 -132.705 -4552.83 42.2569 -98.8302 42.2569 -4180.05 GPRESSURE: 1554 -4494.32 -131.681 -98.6906 -130.82 -4572.51 38.2841 -103.865 44.009 -4180.51 ENERGY: 1554 2534.9919 3604.4138 5600.4826 10.8914 -89637.0523 1951.9752 0.0000 0.0000 0.0000 -75934.2974 0.0000 -75934.2974 -75934.2974 0.0000 -4403.0734 -4415.7837 329585.6008 -4403.0734 -4415.7837 PRESSURE: 1555 -4458.92 -134.831 -102.954 -134.831 -4545.08 43.1862 -102.954 43.1862 -4175.65 GPRESSURE: 1555 -4485.89 -132.549 -100.351 -131.516 -4571.3 37.1521 -108.226 43.2863 -4177.65 ENERGY: 1555 2537.0948 3604.5030 5600.1998 10.8558 -89638.7539 1951.2610 0.0000 0.0000 0.0000 -75934.8396 0.0000 -75934.8396 -75934.8396 0.0000 -4393.2162 -4411.6134 329585.6008 -4393.2162 -4411.6134 PRESSURE: 1556 -4431.27 -138.741 -111.196 -138.741 -4537.01 44.825 -111.196 44.825 -4173.57 GPRESSURE: 1556 -4469.39 -134.141 -103.669 -132.783 -4569.95 34.9037 -116.968 41.8278 -4172 ENERGY: 1556 2556.4531 3610.8068 5599.9265 11.0030 -89642.4480 1951.7621 0.0000 0.0000 0.0000 -75912.4965 0.0000 -75912.4965 -75912.4965 0.0000 -4380.6187 -4403.7769 329585.6008 -4380.6187 -4403.7769 LINE MINIMIZER BRACKET: DX 0.000781946 0.00156389 DU -0.542257 22.3431 DUDX -5763.61 4294.83 24373.8 PRESSURE: 1557 -4466.17 -133.927 -101.138 -133.927 -4548.17 42.7855 -101.138 42.7855 -4177.27 GPRESSURE: 1557 -4489.55 -132.175 -99.5962 -131.219 -4571.84 37.6295 -106.307 43.588 -4178.88 ENERGY: 1557 2535.5705 3604.2143 5600.3096 10.8622 -89638.0386 1951.4882 0.0000 0.0000 0.0000 -75935.5938 0.0000 -75935.5938 -75935.5938 0.0000 -4397.2042 -4413.4257 329585.6008 -4397.2042 -4413.4257 LINE MINIMIZER BRACKET: DX 0.000445326 0.00033662 DU -1.29644 0.75418 DUDX -5763.61 -33.4097 4294.83 PRESSURE: 1558 -4465.44 -134.011 -101.316 -134.011 -4547.84 42.8238 -101.316 42.8238 -4177.09 GPRESSURE: 1558 -4489.2 -132.206 -99.6673 -131.241 -4571.79 37.5794 -106.494 43.5554 -4178.76 ENERGY: 1558 2535.6809 3604.2261 5600.2978 10.8609 -89638.1149 1951.4601 0.0000 0.0000 0.0000 -75935.5891 0.0000 -75935.5891 -75935.5891 0.0000 -4396.7923 -4413.2502 329585.6008 -4396.7923 -4413.2502 LINE MINIMIZER BRACKET: DX 0.000445326 3.3662e-05 DU -1.29644 0.00468047 DUDX -5763.61 -33.4097 399.487 PRESSURE: 1559 -4466.09 -133.936 -101.16 -133.936 -4548.13 42.7898 -101.16 42.7898 -4177.26 GPRESSURE: 1559 -4489.51 -132.179 -99.6073 -131.221 -4571.84 37.6249 -106.329 43.5852 -4178.87 ENERGY: 1559 2535.5811 3604.2153 5600.3084 10.8620 -89638.0439 1951.4854 0.0000 0.0000 0.0000 -75935.5917 0.0000 -75935.5917 -75935.5917 0.0000 -4397.1602 -4413.4055 329585.6008 -4397.1602 -4413.4055 LINE MINIMIZER BRACKET: DX 0.000445326 3.3662e-06 DU -1.29644 0.00213029 DUDX -5763.61 -33.4097 9.88023 LINE MINIMIZER REDUCING GRADIENT FROM 18085.5 TO 18.0855 PRESSURE: 1560 -4486.45 -133.262 -99.8303 -133.262 -4572.23 40.4722 -99.8303 40.4722 -4199.54 GPRESSURE: 1560 -4496.34 -128.369 -96.2396 -128.1 -4578.96 35.3242 -103.92 40.6666 -4189.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2536.7090 3605.0621 5600.0169 10.7934 -89648.5656 1951.5147 0.0000 0.0000 0.0000 -75944.4694 0.0000 -75944.4694 -75944.4694 0.0000 -4419.4063 -4421.6972 329585.6008 -4419.4063 -4421.6972 PRESSURE: 1561 -4509.6 -132.553 -98.4942 -132.553 -4599.15 38.2282 -98.4942 38.2282 -4224.41 GPRESSURE: 1561 -4503.4 -124.535 -92.8235 -124.973 -4586.36 33.0944 -101.479 37.8103 -4200.76 ENERGY: 1561 2542.7238 3607.6025 5599.8781 10.9737 -89659.3712 1952.3387 0.0000 0.0000 0.0000 -75945.8544 0.0000 -75945.8544 -75945.8544 0.0000 -4444.3861 -4430.1723 329585.6008 -4444.3861 -4430.1723 PRESSURE: 1562 -4563.64 -130.812 -96.0549 -130.812 -4660.11 33.9463 -96.0549 33.9463 -4281.15 GPRESSURE: 1562 -4517.56 -116.574 -86.0987 -118.448 -4600.67 28.8213 -96.7387 32.2587 -4222.03 ENERGY: 1562 2569.4171 3617.7811 5600.0619 12.0813 -89680.9899 1956.3021 0.0000 0.0000 0.0000 -75925.3464 0.0000 -75925.3464 -75925.3464 0.0000 -4501.6307 -4446.7535 329585.6008 -4501.6307 -4446.7535 LINE MINIMIZER BRACKET: DX 0.000708657 0.00141731 DU -1.38499 20.5081 DUDX -7209.2 3650.09 25343.6 PRESSURE: 1563 -4501.76 -132.776 -98.9124 -132.776 -4590.14 38.9611 -98.9124 38.9611 -4216.05 GPRESSURE: 1563 -4501.08 -125.776 -93.9238 -125.983 -4583.99 33.8241 -102.26 38.7449 -4197.21 ENERGY: 1563 2540.2286 3606.5891 5599.9064 10.8877 -89655.8510 1951.9843 0.0000 0.0000 0.0000 -75946.2550 0.0000 -75946.2550 -75946.2550 0.0000 -4435.9852 -4427.4272 329585.6008 -4435.9852 -4427.4272 LINE MINIMIZER BRACKET: DX 0.000477889 0.000230768 DU -1.78556 0.400577 DUDX -7209.2 115.24 3650.09 PRESSURE: 1564 -4500.17 -132.839 -98.998 -132.839 -4588.29 39.0999 -98.998 39.0999 -4214.33 GPRESSURE: 1564 -4500.6 -126.049 -94.1502 -126.208 -4583.48 33.961 -102.42 38.9253 -4196.45 ENERGY: 1564 2539.7766 3606.4017 5599.9144 10.8731 -89655.1091 1951.9212 0.0000 0.0000 0.0000 -75946.2220 0.0000 -75946.2220 -75946.2220 0.0000 -4434.2622 -4426.8407 329585.6008 -4434.2622 -4426.8407 LINE MINIMIZER BRACKET: DX 4.77889e-05 0.000230768 DU -0.0329697 0.400577 DUDX -616.951 115.24 3650.09 PRESSURE: 1565 -4501.6 -132.788 -98.9223 -132.788 -4589.97 38.9786 -98.9223 38.9786 -4215.88 GPRESSURE: 1565 -4501.03 -125.809 -93.9481 -126.011 -4583.95 33.8414 -102.277 38.7668 -4197.14 ENERGY: 1565 2540.1824 3606.5700 5599.9072 10.8861 -89655.7808 1951.9778 0.0000 0.0000 0.0000 -75946.2572 0.0000 -75946.2572 -75946.2572 0.0000 -4435.8171 -4427.3733 329585.6008 -4435.8171 -4427.3733 LINE MINIMIZER BRACKET: DX 4.301e-05 4.77889e-06 DU -0.0352218 0.00225214 DUDX -616.951 42.055 115.24 PRESSURE: 1566 -4501.46 -132.792 -98.9338 -132.792 -4589.8 38.9907 -98.9338 38.9907 -4215.72 GPRESSURE: 1566 -4500.99 -125.832 -93.9721 -126.029 -4583.9 33.8533 -102.296 38.7828 -4197.06 ENERGY: 1566 2540.1410 3606.5529 5599.9079 10.8848 -89655.7122 1951.9720 0.0000 0.0000 0.0000 -75946.2536 0.0000 -75946.2536 -75946.2536 0.0000 -4435.6594 -4427.3184 329585.6008 -4435.6594 -4427.3184 LINE MINIMIZER BRACKET: DX 4.301e-06 4.77889e-06 DU -0.00366361 0.00225214 DUDX -23.8536 42.055 115.24 PRESSURE: 1567 -4501.59 -132.787 -98.923 -132.787 -4589.95 38.9803 -98.923 38.9803 -4215.87 GPRESSURE: 1567 -4501.03 -125.81 -93.95 -126.012 -4583.95 33.843 -102.279 38.7688 -4197.13 ENERGY: 1567 2540.1783 3606.5683 5599.9073 10.8860 -89655.7743 1951.9772 0.0000 0.0000 0.0000 -75946.2573 0.0000 -75946.2573 -75946.2573 0.0000 -4435.8017 -4427.3682 329585.6008 -4435.8017 -4427.3682 LINE MINIMIZER BRACKET: DX 3.8709e-06 4.301e-07 DU -0.00370546 4.18476e-05 DUDX -23.8536 35.4614 42.055 PRESSURE: 1568 -4501.58 -132.788 -98.9238 -132.788 -4589.94 38.9815 -98.9238 38.9815 -4215.85 GPRESSURE: 1568 -4501.02 -125.812 -93.952 -126.013 -4583.94 33.8442 -102.28 38.7704 -4197.12 ENERGY: 1568 2540.1745 3606.5667 5599.9073 10.8859 -89655.7684 1951.9767 0.0000 0.0000 0.0000 -75946.2572 0.0000 -75946.2572 -75946.2572 0.0000 -4435.7879 -4427.3636 329585.6008 -4435.7879 -4427.3636 LINE MINIMIZER BRACKET: DX 3.8709e-07 4.301e-07 DU -6.94191e-05 4.18476e-05 DUDX 29.5307 35.4614 42.055 PRESSURE: 1569 -4501.59 -132.787 -98.923 -132.787 -4589.95 38.9803 -98.923 38.9803 -4215.87 GPRESSURE: 1569 -4501.03 -125.81 -93.95 -126.012 -4583.95 33.843 -102.279 38.7688 -4197.13 ENERGY: 1569 2540.1783 3606.5683 5599.9073 10.8860 -89655.7743 1951.9772 0.0000 0.0000 0.0000 -75946.2573 0.0000 -75946.2573 -75946.2573 0.0000 -4435.8017 -4427.3682 329585.6008 -4435.8017 -4427.3682 LINE MINIMIZER REDUCING GRADIENT FROM 17451.2 TO 17.4512 PRESSURE: 1570 -4511.36 -135.357 -95.1999 -135.357 -4595.56 36.0651 -95.1999 36.0651 -4198.96 GPRESSURE: 1570 -4498.87 -125.866 -92.9275 -127.248 -4576.47 34.9573 -100.062 38.0026 -4177.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2541.9175 3605.8204 5599.7419 10.8950 -89664.8227 1952.3887 0.0000 0.0000 0.0000 -75954.0592 0.0000 -75954.0592 -75954.0592 0.0000 -4435.2927 -4417.6240 329585.6008 -4435.2927 -4417.6240 PRESSURE: 1571 -4523.6 -137.865 -91.4471 -137.865 -4603.79 33.1803 -91.4471 33.1803 -4184.59 GPRESSURE: 1571 -4496.84 -125.837 -91.8662 -128.414 -4569.28 36.2158 -97.8 37.3831 -4158.09 ENERGY: 1571 2549.6455 3606.8389 5599.6364 10.9848 -89673.9826 1953.4997 0.0000 0.0000 0.0000 -75953.3773 0.0000 -75953.3773 -75953.3773 0.0000 -4437.3285 -4408.0684 329585.6008 -4437.3285 -4408.0684 LINE MINIMIZER BRACKET: DX 0.000690975 0.000690975 DU -7.80193 0.681935 DUDX -17451.2 -5125.64 7188 PRESSURE: 1572 -4516.21 -136.414 -93.6268 -136.414 -4598.7 34.8587 -93.6268 34.8587 -4192.64 GPRESSURE: 1572 -4498.02 -125.861 -92.4867 -127.744 -4573.43 35.4762 -99.1155 37.7312 -4169.37 ENERGY: 1572 2544.4279 3606.0327 5599.6904 10.9228 -89668.6600 1952.7702 0.0000 0.0000 0.0000 -75954.8160 0.0000 -75954.8160 -75954.8160 0.0000 -4435.8477 -4413.6055 329585.6008 -4435.8477 -4413.6055 LINE MINIMIZER BRACKET: DX 0.000289706 0.000401269 DU -0.756757 1.43869 DUDX -5125.64 38.2701 7188 PRESSURE: 1573 -4515.7 -136.304 -93.7713 -136.304 -4598.37 34.9757 -93.7713 34.9757 -4193.25 GPRESSURE: 1573 -4498.09 -125.859 -92.5177 -127.69 -4573.74 35.4196 -99.1967 37.7544 -4170.19 ENERGY: 1573 2544.1295 3605.9975 5599.6950 10.9194 -89668.2748 1952.7266 0.0000 0.0000 0.0000 -75954.8068 0.0000 -75954.8068 -75954.8068 0.0000 -4435.7714 -4414.0052 329585.6008 -4435.7714 -4414.0052 LINE MINIMIZER BRACKET: DX 2.89706e-05 0.000401269 DU -0.00918271 1.43869 DUDX -477.993 38.2701 7188 PRESSURE: 1574 -4516.15 -136.401 -93.6405 -136.401 -4598.66 34.8708 -93.6405 34.8708 -4192.7 GPRESSURE: 1574 -4498.02 -125.859 -92.489 -127.737 -4573.45 35.4709 -99.1231 37.7339 -4169.45 ENERGY: 1574 2544.3976 3606.0290 5599.6908 10.9225 -89668.6188 1952.7658 0.0000 0.0000 0.0000 -75954.8130 0.0000 -75954.8130 -75954.8130 0.0000 -4435.8368 -4413.6424 329585.6008 -4435.8368 -4413.6424 LINE MINIMIZER BRACKET: DX 2.89706e-06 0.000401269 DU -0.00294396 1.43869 DUDX -13.3605 38.2701 7188 LINE MINIMIZER REDUCING GRADIENT FROM 15326.7 TO 15.3267 PRESSURE: 1575 -4515.21 -135.99 -93.5049 -135.99 -4596.2 33.7677 -93.5049 33.7677 -4194.18 GPRESSURE: 1575 -4501.74 -126.447 -93.3522 -128.21 -4576.4 34.6689 -98.4634 36.2347 -4176.07 ENERGY: 1575 2541.7432 3605.4411 5599.5812 10.8462 -89670.1450 1953.1628 0.0000 0.0000 0.0000 -75959.3706 0.0000 -75959.3706 -75959.3706 0.0000 -4435.1973 -4418.0692 329585.6008 -4435.1973 -4418.0692 PRESSURE: 1576 -4514.69 -135.531 -93.3662 -135.531 -4594.11 32.6697 -93.3662 32.6697 -4196.16 GPRESSURE: 1576 -4505.41 -126.986 -94.2076 -128.637 -4579.26 33.8928 -97.7948 34.7611 -4182.68 ENERGY: 1576 2540.0812 3605.2543 5599.4967 10.7936 -89671.6392 1953.6940 0.0000 0.0000 0.0000 -75962.3194 0.0000 -75962.3194 -75962.3194 0.0000 -4434.9876 -4422.4497 329585.6008 -4434.9876 -4422.4497 PRESSURE: 1577 -4514.85 -134.572 -93.0824 -134.572 -4591.61 30.4743 -93.0824 30.4743 -4201.62 GPRESSURE: 1577 -4512.52 -128.032 -95.8859 -129.442 -4585.27 32.4119 -96.443 31.8658 -4195.91 ENERGY: 1577 2539.7321 3606.0850 5599.4036 10.7593 -89674.6690 1955.1547 0.0000 0.0000 0.0000 -75963.5342 0.0000 -75963.5342 -75963.5342 0.0000 -4436.0249 -4431.2313 329585.6008 -4436.0249 -4431.2313 PRESSURE: 1578 -4520.9 -132.585 -92.6413 -132.585 -4592.18 25.9526 -92.6413 25.9526 -4219.34 GPRESSURE: 1578 -4526.71 -130.032 -99.2642 -130.943 -4597.33 29.5537 -93.8128 26.1431 -4223.25 ENERGY: 1578 2550.9263 3612.5678 5599.5199 10.9742 -89681.0570 1959.6444 0.0000 0.0000 0.0000 -75947.4245 0.0000 -75947.4245 -75947.4245 0.0000 -4444.1394 -4449.0989 329585.6008 -4444.1394 -4449.0989 LINE MINIMIZER BRACKET: DX 0.000692161 0.00138432 DU -1.2148 16.1097 DUDX -6316.36 2680.05 20649.1 PRESSURE: 1579 -4514.65 -134.878 -93.1994 -134.878 -4592.17 31.1156 -93.1994 31.1156 -4199.81 GPRESSURE: 1579 -4510.42 -127.733 -95.4113 -129.216 -4583.46 32.8294 -96.8829 32.7087 -4191.97 ENERGY: 1579 2539.4196 3605.6647 5599.4211 10.7597 -89673.7804 1954.6577 0.0000 0.0000 0.0000 -75963.8576 0.0000 -75963.8576 -75963.8576 0.0000 -4435.5447 -4428.6137 329585.6008 -4435.5447 -4428.6137 LINE MINIMIZER BRACKET: DX 0.000483033 0.000209129 DU -1.53822 0.323427 DUDX -6316.36 -36.915 2680.05 PRESSURE: 1580 -4514.68 -134.847 -93.1838 -134.847 -4592.11 31.0527 -93.1838 31.0527 -4199.99 GPRESSURE: 1580 -4510.64 -127.763 -95.4552 -129.238 -4583.64 32.7882 -96.835 32.6256 -4192.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2539.4345 3605.7001 5599.4190 10.7593 -89673.8730 1954.7052 0.0000 0.0000 0.0000 -75963.8548 0.0000 -75963.8548 -75963.8548 0.0000 -4435.5893 -4428.8797 329585.6008 -4435.5893 -4428.8797 LINE MINIMIZER BRACKET: DX 0.000483033 2.09129e-05 DU -1.53822 0.00280484 DUDX -6316.36 -36.915 234.763 PRESSURE: 1581 -4514.65 -134.874 -93.1984 -134.874 -4592.17 31.1052 -93.1984 31.1052 -4199.83 GPRESSURE: 1581 -4510.44 -127.736 -95.4169 -129.218 -4583.48 32.8214 -96.8782 32.6961 -4192.01 ENERGY: 1581 2539.4210 3605.6685 5599.4209 10.7597 -89673.7906 1954.6628 0.0000 0.0000 0.0000 -75963.8578 0.0000 -75963.8578 -75963.8578 0.0000 -4435.5497 -4428.6426 329585.6008 -4435.5497 -4428.6426 LINE MINIMIZER BRACKET: DX 2.25684e-06 1.8656e-05 DU -0.000150837 0.00295568 DUDX -36.915 -7.60434 234.763 LINE MINIMIZER REDUCING GRADIENT FROM 15824.5 TO 15.8245 PRESSURE: 1582 -4501.17 -130.091 -95.6343 -130.091 -4577.04 31.1952 -95.6343 31.1952 -4181.43 GPRESSURE: 1582 -4505.09 -126.421 -98.7477 -127.615 -4579.94 31.8246 -98.021 30.1993 -4187.94 ENERGY: 1582 2535.5613 3604.6305 5599.2221 10.6634 -89676.9662 1955.9232 0.0000 0.0000 0.0000 -75970.9658 0.0000 -75970.9658 -75970.9658 0.0000 -4419.8789 -4424.3216 329585.6008 -4419.8789 -4424.3216 PRESSURE: 1583 -4489.72 -125.162 -98.1011 -125.162 -4563.56 31.3021 -98.1011 31.3021 -4165.04 GPRESSURE: 1583 -4500.02 -124.985 -102.065 -125.899 -4576.31 30.8345 -99.1662 27.7124 -4184.04 ENERGY: 1583 2535.5263 3605.0420 5599.1420 10.7247 -89680.2160 1957.6624 0.0000 0.0000 0.0000 -75972.1186 0.0000 -75972.1186 -75972.1186 0.0000 -4406.1085 -4420.1255 329585.6008 -4406.1085 -4420.1255 PRESSURE: 1584 -4472.5 -114.877 -103.248 -114.877 -4542.36 31.7666 -103.248 31.7666 -4137.81 GPRESSURE: 1584 -4490.3 -121.769 -108.781 -122.106 -4569.54 29.0648 -101.557 22.9684 -4176.35 ENERGY: 1584 2546.9406 3610.2164 5599.3328 11.3166 -89686.8781 1962.5628 0.0000 0.0000 0.0000 -75956.5088 0.0000 -75956.5088 -75956.5088 0.0000 -4384.2196 -4412.0623 329585.6008 -4384.2196 -4412.0623 LINE MINIMIZER BRACKET: DX 0.000638159 0.00127632 DU -1.15284 15.6098 DUDX -6467.74 2884.96 21591.2 PRESSURE: 1585 -4493.04 -126.677 -97.337 -126.677 -4567.51 31.2695 -97.337 31.2695 -4169.84 GPRESSURE: 1585 -4501.56 -125.423 -101.044 -126.426 -4577.42 31.1408 -98.8108 28.4771 -4185.19 ENERGY: 1585 2535.1298 3604.7611 5599.1541 10.6891 -89679.2012 1957.0769 0.0000 0.0000 0.0000 -75972.3902 0.0000 -75972.3902 -75972.3902 0.0000 -4410.1308 -4421.3927 329585.6008 -4410.1308 -4421.3927 LINE MINIMIZER BRACKET: DX 0.000441945 0.000196214 DU -1.42445 0.271611 DUDX -6467.74 9.32243 2884.96 LINE MINIMIZER REDUCING GRADIENT FROM 12551.2 TO 12.5512 PRESSURE: 1586 -4505.23 -127.886 -97.303 -127.886 -4579 30.2861 -97.303 30.2861 -4169.77 GPRESSURE: 1586 -4505.7 -129.336 -102.053 -129.317 -4581.44 31.2654 -97.679 27.8453 -4179.79 ENERGY: 1586 2536.5369 3605.0337 5598.9682 10.6975 -89687.9877 1958.2871 0.0000 0.0000 0.0000 -75978.4643 0.0000 -75978.4643 -75978.4643 0.0000 -4418.0014 -4422.3121 329585.6008 -4418.0014 -4422.3121 PRESSURE: 1587 -4519.09 -129.034 -97.4367 -129.034 -4592.03 29.2794 -97.4367 29.2794 -4170.9 GPRESSURE: 1587 -4510.11 -133.197 -103.216 -132.16 -4585.68 31.4018 -96.7128 27.2317 -4174.24 ENERGY: 1587 2541.2337 3606.5448 5598.8354 10.7533 -89696.7684 1959.8342 0.0000 0.0000 0.0000 -75979.5669 0.0000 -75979.5669 -75979.5669 0.0000 -4427.3403 -4423.3455 329585.6008 -4427.3403 -4423.3455 PRESSURE: 1588 -4552.02 -131.057 -97.838 -131.057 -4622.55 27.0841 -97.838 27.0841 -4177.39 GPRESSURE: 1588 -4519.87 -140.66 -105.649 -137.604 -4594.67 31.5862 -94.9162 25.9323 -4163.4 ENERGY: 1588 2560.5010 3613.2785 5598.7279 11.0042 -89714.5031 1963.9348 0.0000 0.0000 0.0000 -75967.0567 0.0000 -75967.0567 -75967.0567 0.0000 -4450.6540 -4425.9773 329585.6008 -4450.6540 -4425.9773 LINE MINIMIZER BRACKET: DX 0.000677987 0.00135597 DU -1.1026 12.5102 DUDX -5280.99 1985.33 16515.1 PRESSURE: 1589 -4515.07 -128.735 -97.3868 -128.735 -4588.27 29.548 -97.3868 29.548 -4170.43 GPRESSURE: 1589 -4508.83 -132.151 -102.885 -131.395 -4584.48 31.3525 -96.9633 27.3901 -4175.73 ENERGY: 1589 2539.6149 3606.0061 5598.8667 10.7333 -89694.3249 1959.3755 0.0000 0.0000 0.0000 -75979.7284 0.0000 -75979.7284 -75979.7284 0.0000 -4424.5911 -4423.0140 329585.6008 -4424.5911 -4423.0140 LINE MINIMIZER BRACKET: DX 0.00049164 0.000186347 DU -1.26415 0.161554 DUDX -5280.99 -11.492 1985.33 LINE MINIMIZER REDUCING GRADIENT FROM 12751.8 TO 12.7518 PRESSURE: 1590 -4514.28 -125.302 -100.532 -125.302 -4585.08 30.8869 -100.532 30.8869 -4184.61 GPRESSURE: 1590 -4503.56 -130.553 -107.364 -127.269 -4576.5 34.6899 -99.8285 30.2321 -4179.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2540.3635 3605.7542 5598.5828 10.7582 -89701.9422 1960.8102 0.0000 0.0000 0.0000 -75985.6734 0.0000 -75985.6734 -75985.6734 0.0000 -4427.9901 -4420.0043 329585.6008 -4427.9901 -4420.0043 PRESSURE: 1591 -4514.85 -121.778 -103.742 -121.778 -4583.24 32.0892 -103.742 32.0892 -4200.34 GPRESSURE: 1591 -4498.3 -128.871 -111.88 -123.064 -4568.63 37.906 -102.747 32.9629 -4184.38 ENERGY: 1591 2543.8538 3606.4968 5598.3521 10.8540 -89709.5744 1962.5360 0.0000 0.0000 0.0000 -75987.4818 0.0000 -75987.4818 -75987.4818 0.0000 -4432.8103 -4417.1033 329585.6008 -4432.8103 -4417.1033 PRESSURE: 1592 -4520.14 -114.462 -110.335 -114.462 -4583.77 34.6011 -110.335 34.6011 -4236.19 GPRESSURE: 1592 -4487.88 -125.264 -121.006 -114.407 -4553.37 44.4869 -108.703 38.5938 -4193.57 ENERGY: 1592 2559.0769 3610.9648 5598.0493 11.2604 -89724.8594 1966.8537 0.0000 0.0000 0.0000 -75978.6541 0.0000 -75978.6541 -75978.6541 0.0000 -4446.7002 -4411.6081 329585.6008 -4446.7002 -4411.6081 LINE MINIMIZER BRACKET: DX 0.00062679 0.00125358 DU -1.80837 8.82767 DUDX -6173.63 409.203 13597.2 PRESSURE: 1593 -4514.73 -122.134 -103.396 -122.134 -4583.36 31.9624 -103.396 31.9624 -4198.69 GPRESSURE: 1593 -4498.83 -129.042 -111.405 -123.489 -4569.41 37.5761 -102.43 32.6817 -4183.92 ENERGY: 1593 2543.3813 3606.3778 5598.3728 10.8412 -89708.8090 1962.3504 0.0000 0.0000 0.0000 -75987.4856 0.0000 -75987.4856 -75987.4856 0.0000 -4432.2625 -4417.3868 329585.6008 -4432.2625 -4417.3868 LINE MINIMIZER BRACKET: DX 0.000564111 6.2679e-05 DU -1.81222 0.0038535 DUDX -6173.63 -249.318 409.203 PRESSURE: 1594 -4514.79 -121.987 -103.53 -121.987 -4583.33 32.0093 -103.53 32.0093 -4199.35 GPRESSURE: 1594 -4498.63 -128.97 -111.591 -123.314 -4569.11 37.7043 -102.553 32.7905 -4184.1 ENERGY: 1594 2543.5675 3606.4243 5598.3644 10.8463 -89709.1243 1962.4245 0.0000 0.0000 0.0000 -75987.4973 0.0000 -75987.4973 -75987.4973 0.0000 -4432.4902 -4417.2827 329585.6008 -4432.4902 -4417.2827 LINE MINIMIZER BRACKET: DX 2.51402e-05 3.75389e-05 DU -0.0117025 0.015556 DUDX -249.318 14.7957 409.203 PRESSURE: 1595 -4514.79 -122.004 -103.517 -122.004 -4583.33 32.0022 -103.517 32.0022 -4199.28 GPRESSURE: 1595 -4498.65 -128.979 -111.572 -123.334 -4569.14 37.6889 -102.541 32.7774 -4184.08 ENERGY: 1595 2543.5487 3606.4196 5598.3652 10.8458 -89709.0917 1962.4170 0.0000 0.0000 0.0000 -75987.4954 0.0000 -75987.4954 -75987.4954 0.0000 -4432.4661 -4417.2920 329585.6008 -4432.4661 -4417.2920 LINE MINIMIZER BRACKET: DX 2.51402e-06 3.75389e-05 DU -0.00194949 0.015556 DUDX -11.62 14.7957 409.203 LINE MINIMIZER REDUCING GRADIENT FROM 13474.1 TO 13.4741 PRESSURE: 1596 -4511.64 -120.721 -101.701 -120.721 -4583.43 31.2921 -101.701 31.2921 -4188.3 GPRESSURE: 1596 -4506.41 -128.327 -109.67 -122.523 -4578.44 36.1213 -100.572 30.7436 -4179.89 ENERGY: 1596 2540.8623 3605.0711 5598.0723 10.9101 -89711.7819 1963.8108 0.0000 0.0000 0.0000 -75993.0553 0.0000 -75993.0553 -75993.0553 0.0000 -4427.7874 -4421.5781 329585.6008 -4427.7874 -4421.5781 PRESSURE: 1597 -4510 -119.407 -99.9236 -119.407 -4585.12 30.5964 -99.9236 30.5964 -4178.94 GPRESSURE: 1597 -4514.22 -127.643 -107.796 -121.682 -4587.99 34.5928 -98.6314 28.7489 -4175.93 ENERGY: 1597 2541.2639 3604.8283 5597.8477 11.0820 -89714.4841 1965.4963 0.0000 0.0000 0.0000 -75993.9660 0.0000 -75993.9660 -75993.9660 0.0000 -4424.6860 -4426.0486 329585.6008 -4424.6860 -4426.0486 PRESSURE: 1598 -4511.67 -116.741 -96.3691 -116.741 -4593.59 29.207 -96.3691 29.207 -4164.85 GPRESSURE: 1598 -4530.41 -126.232 -104.006 -119.977 -4608.17 31.6151 -94.7027 24.8493 -4168.49 ENERGY: 1598 2551.3328 3607.6584 5597.6031 11.7452 -89720.0494 1969.7357 0.0000 0.0000 0.0000 -75981.9741 0.0000 -75981.9741 -75981.9741 0.0000 -4423.3718 -4435.6892 329585.6008 -4423.3718 -4435.6892 LINE MINIMIZER BRACKET: DX 0.000585089 0.00117018 DU -0.910683 11.9919 DUDX -5551.91 2366.63 18201.9 PRESSURE: 1599 -4510.31 -119.81 -100.448 -119.81 -4584.38 30.8088 -100.448 30.8088 -4181.57 GPRESSURE: 1599 -4511.84 -127.857 -108.351 -121.943 -4585.02 35.0525 -99.2052 29.3505 -4177.08 ENERGY: 1599 2540.8175 3604.7851 5597.9082 11.0189 -89713.6396 1964.9573 0.0000 0.0000 0.0000 -75994.1527 0.0000 -75994.1527 -75994.1527 0.0000 -4425.4223 -4424.6478 329585.6008 -4425.4223 -4424.6478 LINE MINIMIZER BRACKET: DX 0.000408611 0.000176478 DU -1.09738 0.1867 DUDX -5551.91 -21.5508 2366.63 PRESSURE: 1600 -4510.28 -119.761 -100.386 -119.761 -4584.46 30.7879 -100.386 30.7879 -4181.31 GPRESSURE: 1600 -4512.08 -127.827 -108.286 -121.908 -4585.32 35.007 -99.1386 29.291 -4176.98 TIMING: 1600 CPU: 16.79, 0.0100926/step Wall: 16.79, 0.0100926/step, 0.0067284 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 2540.8495 3604.7849 5597.9019 11.0247 -89713.7301 1965.0100 0.0000 0.0000 0.0000 -75994.1591 0.0000 -75994.1591 -75994.1591 0.0000 -4425.3493 -4424.7945 329585.6008 -4425.3493 -4424.7945 LINE MINIMIZER BRACKET: DX 1.76478e-05 0.00015883 DU -0.00638056 0.19308 DUDX -21.5508 217.264 2366.63 PRESSURE: 1601 -4510.29 -119.77 -100.395 -119.77 -4584.44 30.7914 -100.395 30.7914 -4181.37 GPRESSURE: 1601 -4512.04 -127.832 -108.295 -121.914 -4585.27 35.015 -99.1489 29.3017 -4177.01 ENERGY: 1601 2540.8433 3604.7848 5597.9031 11.0236 -89713.7158 1965.0001 0.0000 0.0000 0.0000 -75994.1609 0.0000 -75994.1609 -75994.1609 0.0000 -4425.3661 -4424.7702 329585.6008 -4425.3661 -4424.7702 LINE MINIMIZER BRACKET: DX 1.43357e-05 3.31215e-06 DU -0.00818958 0.00180901 DUDX -21.5508 172.446 217.264 PRESSURE: 1602 -4510.29 -119.774 -100.401 -119.774 -4584.44 30.7926 -100.401 30.7926 -4181.4 GPRESSURE: 1602 -4512.02 -127.834 -108.301 -121.916 -4585.24 35.0185 -99.1548 29.3066 -4177.02 ENERGY: 1602 2540.8402 3604.7848 5597.9037 11.0231 -89713.7085 1964.9951 0.0000 0.0000 0.0000 -75994.1616 0.0000 -75994.1616 -75994.1616 0.0000 -4425.3744 -4424.7579 329585.6008 -4425.3744 -4424.7579 LINE MINIMIZER BRACKET: DX 1.26737e-05 1.66201e-06 DU -0.00894367 0.000754098 DUDX -21.5508 149.96 172.446 PRESSURE: 1603 -4510.29 -119.78 -100.406 -119.78 -4584.43 30.7956 -100.406 30.7956 -4181.41 GPRESSURE: 1603 -4511.99 -127.839 -108.307 -121.922 -4585.22 35.0234 -99.1603 29.3122 -4177.02 ENERGY: 1603 2540.8379 3604.7848 5597.9041 11.0226 -89713.6999 1964.9913 0.0000 0.0000 0.0000 -75994.1591 0.0000 -75994.1591 -75994.1591 0.0000 -4425.3771 -4424.7448 329585.6008 -4425.3771 -4424.7448 LINE MINIMIZER BRACKET: DX 1.26737e-06 1.66201e-06 DU -0.00254328 0.000754098 DUDX 132.796 149.96 172.446 PRESSURE: 1604 -4510.29 -119.774 -100.401 -119.774 -4584.44 30.7926 -100.401 30.7926 -4181.4 GPRESSURE: 1604 -4512.02 -127.834 -108.301 -121.916 -4585.24 35.0185 -99.1548 29.3066 -4177.02 ENERGY: 1604 2540.8402 3604.7848 5597.9037 11.0231 -89713.7085 1964.9951 0.0000 0.0000 0.0000 -75994.1617 0.0000 -75994.1617 -75994.1617 0.0000 -4425.3744 -4424.7579 329585.6008 -4425.3744 -4424.7579 LINE MINIMIZER REDUCING GRADIENT FROM 11851.9 TO 11.8519 PRESSURE: 1605 -4500.9 -121.724 -100.948 -121.724 -4568 34.0367 -100.948 34.0367 -4181.07 GPRESSURE: 1605 -4511 -129.465 -107.007 -124.028 -4575.67 35.7748 -97.9131 30.1431 -4180.48 ENERGY: 1605 2537.9744 3602.8000 5597.6906 11.0176 -89715.1009 1966.2948 0.0000 0.0000 0.0000 -75999.3235 0.0000 -75999.3235 -75999.3235 0.0000 -4416.6552 -4422.3835 329585.6008 -4416.6552 -4422.3835 PRESSURE: 1606 -4493 -123.625 -101.534 -123.625 -4552.93 37.2353 -101.534 37.2353 -4182.07 GPRESSURE: 1606 -4510.14 -131.047 -105.73 -126.094 -4566.2 36.4961 -96.6775 30.9365 -4184.03 ENERGY: 1606 2537.7473 3601.7338 5597.5201 11.0541 -89716.5117 1967.8471 0.0000 0.0000 0.0000 -76000.6093 0.0000 -76000.6093 -76000.6093 0.0000 -4409.3351 -4420.1245 329585.6008 -4409.3351 -4420.1245 PRESSURE: 1607 -4481.73 -127.371 -102.731 -127.371 -4527.15 43.8272 -102.731 43.8272 -4188.05 GPRESSURE: 1607 -4508.9 -134.149 -103.124 -130.188 -4547.86 38.1605 -94.1784 32.7116 -4191.35 ENERGY: 1607 2545.2089 3602.3566 5597.3074 11.2533 -89719.4542 1971.7091 0.0000 0.0000 0.0000 -75991.6190 0.0000 -75991.6190 -75991.6190 0.0000 -4398.9755 -4416.0363 329585.6008 -4398.9755 -4416.0363 LINE MINIMIZER BRACKET: DX 0.000596507 0.00119301 DU -1.28572 8.99029 DUDX -5373.04 1105.32 14069.5 PRESSURE: 1608 -4494.24 -123.299 -101.415 -123.299 -4555.36 36.6937 -101.415 36.6937 -4181.83 GPRESSURE: 1608 -4510.28 -130.775 -105.927 -125.74 -4567.76 36.3732 -96.8673 30.8022 -4183.44 ENERGY: 1608 2537.6002 3601.8499 5597.5460 11.0449 -89716.2690 1967.5662 0.0000 0.0000 0.0000 -76000.6619 0.0000 -76000.6619 -76000.6619 0.0000 -4410.4746 -4420.4962 329585.6008 -4410.4746 -4420.4962 LINE MINIMIZER BRACKET: DX 0.000495406 0.000101102 DU -1.33832 0.052594 DUDX -5373.04 7.34581 1105.32 LINE MINIMIZER REDUCING GRADIENT FROM 11238.2 TO 11.2382 PRESSURE: 1609 -4502.03 -122.707 -101.476 -122.707 -4570.69 36.7355 -101.476 36.7355 -4187.58 GPRESSURE: 1609 -4509.19 -127.986 -106.044 -123.934 -4574.44 37.8755 -96.8569 32.1845 -4185.47 ENERGY: 1609 2538.5957 3601.3258 5597.4417 10.8658 -89722.9984 1969.2908 0.0000 0.0000 0.0000 -76005.4786 0.0000 -76005.4786 -76005.4786 0.0000 -4420.0995 -4423.0314 329585.6008 -4420.0995 -4423.0314 PRESSURE: 1610 -4511.17 -122.047 -101.623 -122.047 -4587.3 36.8021 -101.623 36.8021 -4194.55 GPRESSURE: 1610 -4508.24 -125.113 -106.242 -122.056 -4581.26 39.4017 -96.9306 33.5917 -4187.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2542.0912 3601.5685 5597.3863 10.7465 -89729.7422 1971.2223 0.0000 0.0000 0.0000 -76006.7275 0.0000 -76006.7275 -76006.7275 0.0000 -4431.0065 -4425.6958 329585.6008 -4431.0065 -4425.6958 PRESSURE: 1611 -4533.59 -120.834 -101.957 -120.834 -4624.4 36.9767 -101.957 36.9767 -4212.37 GPRESSURE: 1611 -4506.84 -119.47 -106.654 -118.379 -4595.43 42.4922 -97.1213 36.4295 -4192.3 ENERGY: 1611 2556.5854 3604.3548 5597.4242 10.6903 -89743.3737 1975.7050 0.0000 0.0000 0.0000 -75998.6141 0.0000 -75998.6141 -75998.6141 0.0000 -4456.7887 -4431.5254 329585.6008 -4456.7887 -4431.5254 LINE MINIMIZER BRACKET: DX 0.000584858 0.00116972 DU -1.24894 8.11346 DUDX -5166.93 908.055 13075.5 PRESSURE: 1612 -4509.69 -122.13 -101.603 -122.13 -4584.73 36.771 -101.603 36.771 -4193.42 GPRESSURE: 1612 -4508.34 -125.528 -106.214 -122.32 -4580.23 39.1521 -96.9206 33.3595 -4187.25 ENERGY: 1612 2541.4111 3601.4836 5597.3914 10.7605 -89728.7201 1970.9210 0.0000 0.0000 0.0000 -76006.7526 0.0000 -76006.7526 -76006.7526 0.0000 -4429.2803 -4425.2720 329585.6008 -4429.2803 -4425.2720 LINE MINIMIZER BRACKET: DX 0.000497609 8.72482e-05 DU -1.27398 0.025035 DUDX -5166.93 1.50059 908.055 LINE MINIMIZER REDUCING GRADIENT FROM 10758 TO 10.758 PRESSURE: 1613 -4516.62 -122.117 -100.939 -122.117 -4585.41 33.854 -100.939 33.854 -4188.06 GPRESSURE: 1613 -4506.13 -123.738 -105.582 -122.068 -4572.81 36.9613 -97.1889 32.17 -4181.67 ENERGY: 1613 2543.0003 3601.2713 5597.3058 10.6522 -89735.6725 1972.0784 0.0000 0.0000 0.0000 -76011.3645 0.0000 -76011.3645 -76011.3645 0.0000 -4430.0309 -4420.2040 329585.6008 -4430.0309 -4420.2040 PRESSURE: 1614 -4524.69 -122.14 -100.349 -122.14 -4587.38 30.8968 -100.349 30.8968 -4183.77 GPRESSURE: 1614 -4503.98 -121.968 -104.991 -121.827 -4565.67 34.7556 -97.5092 30.9685 -4176.15 ENERGY: 1614 2546.6440 3601.8243 5597.2699 10.6268 -89742.6585 1973.4311 0.0000 0.0000 0.0000 -76012.8625 0.0000 -76012.8625 -76012.8625 0.0000 -4431.9510 -4415.2670 329585.6008 -4431.9510 -4415.2670 PRESSURE: 1615 -4544.45 -122.274 -99.1881 -122.274 -4595.01 24.8196 -99.1881 24.8196 -4178.63 GPRESSURE: 1615 -4499.99 -118.457 -103.753 -121.387 -4552.01 30.243 -98.0944 28.4847 -4165.52 ENERGY: 1615 2560.0969 3605.2260 5597.3464 10.8225 -89756.7819 1976.7227 0.0000 0.0000 0.0000 -76006.5675 0.0000 -76006.5675 -76006.5675 0.0000 -4439.3623 -4405.8393 329585.6008 -4439.3623 -4405.8393 LINE MINIMIZER BRACKET: DX 0.000571313 0.00114263 DU -1.49792 6.29492 DUDX -5311.84 133.571 11027.2 PRESSURE: 1616 -4523.87 -122.15 -100.4 -122.15 -4587.15 31.1768 -100.4 31.1768 -4184.16 GPRESSURE: 1616 -4504.22 -122.159 -105.043 -121.864 -4566.39 34.9598 -97.4682 31.0719 -4176.71 ENERGY: 1616 2546.1872 3601.7346 5597.2713 10.6256 -89741.9757 1973.2870 0.0000 0.0000 0.0000 -76012.8701 0.0000 -76012.8701 -76012.8701 0.0000 -4431.7267 -4415.7757 329585.6008 -4431.7267 -4415.7757 LINE MINIMIZER BRACKET: DX 0.000514181 5.71313e-05 DU -1.50554 0.00762163 DUDX -5311.84 -411.022 133.571 PRESSURE: 1617 -4524.17 -122.146 -100.378 -122.146 -4587.23 31.0734 -100.378 31.0734 -4184.02 GPRESSURE: 1617 -4504.12 -122.088 -105.021 -121.851 -4566.12 34.885 -97.4801 31.0352 -4176.5 ENERGY: 1617 2546.3572 3601.7675 5597.2707 10.6259 -89742.2311 1973.3412 0.0000 0.0000 0.0000 -76012.8685 0.0000 -76012.8685 -76012.8685 0.0000 -4431.8072 -4415.5809 329585.6008 -4431.8072 -4415.5809 LINE MINIMIZER BRACKET: DX 0.000514181 2.1566e-05 DU -1.50554 0.00156606 DUDX -5311.84 -411.022 -205.469 PRESSURE: 1618 -4523.87 -122.15 -100.4 -122.15 -4587.15 31.1768 -100.4 31.1768 -4184.16 GPRESSURE: 1618 -4504.22 -122.159 -105.043 -121.864 -4566.39 34.9598 -97.4682 31.0719 -4176.71 ENERGY: 1618 2546.1872 3601.7346 5597.2713 10.6256 -89741.9757 1973.2870 0.0000 0.0000 0.0000 -76012.8701 0.0000 -76012.8701 -76012.8701 0.0000 -4431.7267 -4415.7757 329585.6008 -4431.7267 -4415.7757 LINE MINIMIZER REDUCING GRADIENT FROM 10125.4 TO 10.1254 PRESSURE: 1619 -4519.17 -125.532 -101.19 -125.532 -4583.23 34.707 -101.19 34.707 -4188.74 GPRESSURE: 1619 -4504.99 -125.398 -103.874 -124.789 -4570.12 36.0547 -98.4175 33.8302 -4184.23 ENERGY: 1619 2543.4084 3601.2105 5597.1086 10.6704 -89743.9309 1974.3261 0.0000 0.0000 0.0000 -76017.2069 0.0000 -76017.2069 -76017.2069 0.0000 -4430.3802 -4419.7771 329585.6008 -4430.3802 -4419.7771 PRESSURE: 1620 -4515.56 -128.924 -101.978 -128.924 -4580.58 38.2534 -101.978 38.2534 -4194.47 GPRESSURE: 1620 -4505.91 -128.643 -102.688 -127.723 -4574.2 37.1669 -99.3455 36.5966 -4192.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2542.5913 3601.3756 5596.9805 10.7440 -89746.0420 1975.5375 0.0000 0.0000 0.0000 -76018.8131 0.0000 -76018.8131 -76018.8131 0.0000 -4430.2044 -4424.0471 329585.6008 -4430.2044 -4424.0471 PRESSURE: 1621 -4511.24 -135.482 -103.584 -135.482 -4578.32 45.3421 -103.584 45.3421 -4208.66 GPRESSURE: 1621 -4507.87 -134.919 -100.287 -133.387 -4582.72 39.4051 -101.167 42.1162 -4207.71 ENERGY: 1621 2546.8417 3603.7771 5596.8272 10.9788 -89750.2011 1978.4761 0.0000 0.0000 0.0000 -76013.3002 0.0000 -76013.3002 -76013.3002 0.0000 -4432.7426 -4432.7671 329585.6008 -4432.7426 -4432.7671 LINE MINIMIZER BRACKET: DX 0.000572532 0.00114506 DU -1.60623 5.51299 DUDX -5141.02 -155.911 9820.47 PRESSURE: 1622 -4514.95 -129.584 -102.133 -129.584 -4580.15 38.9357 -102.133 38.9357 -4195.7 GPRESSURE: 1622 -4506.1 -129.276 -102.448 -128.297 -4575.01 37.3629 -99.5247 37.1231 -4193.56 ENERGY: 1622 2542.6633 3601.4915 5596.9590 10.7622 -89746.4447 1975.8004 0.0000 0.0000 0.0000 -76018.7684 0.0000 -76018.7684 -76018.7684 0.0000 -4430.2648 -4424.8890 329585.6008 -4430.2648 -4424.8890 LINE MINIMIZER BRACKET: DX 0.000572532 0.000114506 DU -1.60623 0.0447071 DUDX -5141.02 -155.911 841.314 PRESSURE: 1623 -4515.46 -129.018 -102 -129.018 -4580.52 38.3541 -102 38.3541 -4194.63 GPRESSURE: 1623 -4505.93 -128.733 -102.653 -127.805 -4574.32 37.1984 -99.3707 36.6756 -4192.23 ENERGY: 1623 2542.5968 3601.3905 5596.9773 10.7465 -89746.0931 1975.5746 0.0000 0.0000 0.0000 -76018.8074 0.0000 -76018.8074 -76018.8074 0.0000 -4430.2031 -4424.1594 329585.6008 -4430.2031 -4424.1594 LINE MINIMIZER BRACKET: DX 0.000572532 1.63385e-05 DU -1.60623 0.00571209 DUDX -5141.02 -155.911 -13.6427 PRESSURE: 1624 -4515.56 -128.924 -101.978 -128.924 -4580.58 38.2534 -101.978 38.2534 -4194.47 GPRESSURE: 1624 -4505.91 -128.643 -102.688 -127.723 -4574.2 37.1669 -99.3455 36.5966 -4192.03 ENERGY: 1624 2542.5913 3601.3756 5596.9805 10.7440 -89746.0420 1975.5375 0.0000 0.0000 0.0000 -76018.8131 0.0000 -76018.8131 -76018.8131 0.0000 -4430.2044 -4424.0471 329585.6008 -4430.2044 -4424.0471 LINE MINIMIZER REDUCING GRADIENT FROM 10727 TO 10.727 PRESSURE: 1625 -4510.39 -125.892 -99.7085 -125.892 -4572.17 36.6015 -99.7085 36.6015 -4177.78 GPRESSURE: 1625 -4507.61 -126.356 -99.5553 -124.847 -4573.97 35.3643 -97.7704 35.7914 -4181.25 ENERGY: 1625 2540.1803 3600.7607 5596.7530 10.6637 -89747.4909 1976.0624 0.0000 0.0000 0.0000 -76023.0708 0.0000 -76023.0708 -76023.0708 0.0000 -4420.1152 -4420.9447 329585.6008 -4420.1152 -4420.9447 PRESSURE: 1626 -4506.45 -122.794 -97.3816 -122.794 -4564.82 34.9217 -97.3816 34.9217 -4162.25 GPRESSURE: 1626 -4509.62 -123.989 -96.3786 -121.889 -4573.91 33.5501 -96.1485 34.9716 -4170.73 ENERGY: 1626 2539.6010 3600.8361 5596.5642 10.6162 -89749.0584 1976.7573 0.0000 0.0000 0.0000 -76024.6837 0.0000 -76024.6837 -76024.6837 0.0000 -4411.1720 -4418.0849 329585.6008 -4411.1720 -4418.0849 PRESSURE: 1627 -4501.45 -116.564 -92.6659 -116.564 -4553.17 31.6348 -92.6659 31.6348 -4133.97 GPRESSURE: 1627 -4513.78 -119.193 -89.9965 -115.919 -4574.14 30.0663 -92.8722 33.4579 -4149.8 ENERGY: 1627 2543.9297 3603.0599 5596.3021 10.6206 -89752.0977 1978.6563 0.0000 0.0000 0.0000 -76019.5290 0.0000 -76019.5290 -76019.5290 0.0000 -4396.1933 -4412.5735 329585.6008 -4396.1933 -4412.5735 LINE MINIMIZER BRACKET: DX 0.000527087 0.00105417 DU -1.61286 5.15469 DUDX -5535.29 -346.825 10024.3 PRESSURE: 1628 -4505.8 -122.184 -96.9202 -122.184 -4563.49 34.5856 -96.9202 34.5856 -4159.26 GPRESSURE: 1628 -4510.05 -123.523 -95.7487 -121.305 -4573.93 33.1916 -95.8291 34.8109 -4168.64 ENERGY: 1628 2539.7047 3600.9341 5596.5310 10.6106 -89749.3859 1976.9166 0.0000 0.0000 0.0000 -76024.6887 0.0000 -76024.6887 -76024.6887 0.0000 -4409.5203 -4417.5415 329585.6008 -4409.5203 -4417.5415 LINE MINIMIZER BRACKET: DX 0.000105417 0.000948757 DU -0.00504233 5.15973 DUDX -346.825 690.571 10024.3 PRESSURE: 1629 -4506.12 -122.473 -97.1351 -122.473 -4564.12 34.7519 -97.1351 34.7519 -4160.66 GPRESSURE: 1629 -4509.87 -123.745 -96.0424 -121.583 -4573.93 33.3684 -95.9777 34.8951 -4169.63 ENERGY: 1629 2539.6471 3600.8849 5596.5463 10.6131 -89749.2451 1976.8413 0.0000 0.0000 0.0000 -76024.7124 0.0000 -76024.7124 -76024.7124 0.0000 -4410.3021 -4417.8097 329585.6008 -4410.3021 -4417.8097 LINE MINIMIZER BRACKET: DX 5.61231e-05 4.92944e-05 DU -0.0287649 0.0237225 DUDX -346.825 205.479 690.571 PRESSURE: 1630 -4506.17 -122.521 -97.1717 -122.521 -4564.22 34.7813 -97.1717 34.7813 -4160.88 GPRESSURE: 1630 -4509.84 -123.783 -96.0921 -121.628 -4573.93 33.3993 -96.0038 34.911 -4169.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2539.6392 3600.8774 5596.5489 10.6135 -89749.2177 1976.8291 0.0000 0.0000 0.0000 -76024.7095 0.0000 -76024.7095 -76024.7095 0.0000 -4410.4250 -4417.8481 329585.6008 -4410.4250 -4417.8481 LINE MINIMIZER BRACKET: DX 8.03059e-06 4.92944e-05 DU -0.00291077 0.0237225 DUDX 126.412 205.479 690.571 PRESSURE: 1631 -4506.12 -122.473 -97.1351 -122.473 -4564.12 34.7519 -97.1351 34.7519 -4160.66 GPRESSURE: 1631 -4509.87 -123.745 -96.0424 -121.583 -4573.93 33.3684 -95.9777 34.8951 -4169.63 ENERGY: 1631 2539.6471 3600.8849 5596.5463 10.6131 -89749.2451 1976.8413 0.0000 0.0000 0.0000 -76024.7125 0.0000 -76024.7125 -76024.7125 0.0000 -4410.3021 -4417.8097 329585.6008 -4410.3021 -4417.8097 LINE MINIMIZER REDUCING GRADIENT FROM 9983.88 TO 9.98388 PRESSURE: 1632 -4508.71 -125.622 -99.1955 -125.622 -4569.48 36.2873 -99.1955 36.2873 -4163.23 GPRESSURE: 1632 -4508.89 -126.978 -97.9937 -125.248 -4574.7 36.7532 -97.7982 38.227 -4168.8 ENERGY: 1632 2539.8941 3601.3019 5596.3732 10.5417 -89754.6735 1977.7661 0.0000 0.0000 0.0000 -76028.7964 0.0000 -76028.7964 -76028.7964 0.0000 -4413.8038 -4417.4624 329585.6008 -4413.8038 -4417.4624 PRESSURE: 1633 -4512.19 -128.903 -101.319 -128.903 -4575.87 37.8085 -101.319 37.8085 -4166.78 GPRESSURE: 1633 -4507.95 -130.343 -99.9852 -129.042 -4575.64 40.127 -99.6727 41.5367 -4168.11 ENERGY: 1633 2541.5375 3602.2830 5596.2335 10.5079 -89760.1692 1978.8479 0.0000 0.0000 0.0000 -76030.7594 0.0000 -76030.7594 -76030.7594 0.0000 -4418.2815 -4417.2345 329585.6008 -4418.2815 -4417.2345 PRESSURE: 1634 -4522.05 -135.318 -105.639 -135.318 -4591.48 40.88 -105.639 40.88 -4176.67 GPRESSURE: 1634 -4506.37 -136.897 -103.97 -136.464 -4577.73 46.9063 -103.435 48.1767 -4166.96 ENERGY: 1634 2549.0195 3605.9380 5596.0530 10.5524 -89771.2791 1981.4819 0.0000 0.0000 0.0000 -76028.2343 0.0000 -76028.2343 -76028.2343 0.0000 -4430.0676 -4417.0228 329585.6008 -4430.0676 -4417.0228 LINE MINIMIZER BRACKET: DX 0.00052256 0.00104512 DU -1.96307 2.52516 DUDX -5835.5 -1685.26 6623.7 PRESSURE: 1635 -4513.9 -130.239 -102.201 -130.239 -4578.76 38.4427 -102.201 38.4427 -4168.5 GPRESSURE: 1635 -4507.59 -131.707 -100.806 -130.588 -4576.04 41.5214 -100.444 42.9032 -4167.85 ENERGY: 1635 2542.6178 3602.8496 5596.1856 10.5049 -89762.4332 1979.3379 0.0000 0.0000 0.0000 -76030.9373 0.0000 -76030.9373 -76030.9373 0.0000 -4420.3883 -4417.1588 329585.6008 -4420.3883 -4417.1588 LINE MINIMIZER BRACKET: DX 0.000214718 0.000830401 DU -0.177889 2.70305 DUDX -1685.26 20.6023 6623.7 PRESSURE: 1636 -4513.74 -130.099 -102.119 -130.099 -4578.47 38.377 -102.119 38.377 -4168.32 GPRESSURE: 1636 -4507.64 -131.565 -100.731 -130.426 -4576 41.3802 -100.374 42.7637 -4167.88 ENERGY: 1636 2542.4992 3602.7887 5596.1902 10.5049 -89762.2127 1979.2877 0.0000 0.0000 0.0000 -76030.9421 0.0000 -76030.9421 -76030.9421 0.0000 -4420.1778 -4417.1730 329585.6008 -4420.1778 -4417.1730 LINE MINIMIZER BRACKET: DX 0.000193247 2.14718e-05 DU -0.182633 0.00474401 DUDX -1685.26 -149.958 20.6023 PRESSURE: 1637 -4513.77 -130.133 -102.138 -130.133 -4578.52 38.396 -102.138 38.396 -4168.36 GPRESSURE: 1637 -4507.63 -131.599 -100.748 -130.465 -4576 41.4145 -100.39 42.7973 -4167.87 ENERGY: 1637 2542.5230 3602.8009 5596.1892 10.5049 -89762.2541 1979.2978 0.0000 0.0000 0.0000 -76030.9383 0.0000 -76030.9383 -76030.9383 0.0000 -4420.2165 -4417.1665 329585.6008 -4420.2165 -4417.1665 LINE MINIMIZER BRACKET: DX 0.000193247 4.34064e-06 DU -0.182633 0.00380848 DUDX -1685.26 -149.958 -115.481 PRESSURE: 1638 -4513.74 -130.099 -102.119 -130.099 -4578.47 38.377 -102.119 38.377 -4168.32 GPRESSURE: 1638 -4507.64 -131.565 -100.731 -130.426 -4576 41.3802 -100.374 42.7637 -4167.88 ENERGY: 1638 2542.4992 3602.7887 5596.1902 10.5049 -89762.2127 1979.2877 0.0000 0.0000 0.0000 -76030.9421 0.0000 -76030.9421 -76030.9421 0.0000 -4420.1778 -4417.1730 329585.6008 -4420.1778 -4417.1730 LINE MINIMIZER REDUCING GRADIENT FROM 9086.98 TO 9.08698 PRESSURE: 1639 -4520.44 -129.118 -100.487 -129.118 -4581.3 40.0291 -100.487 40.0291 -4179.19 GPRESSURE: 1639 -4512.95 -129.943 -99.5463 -128.743 -4575.92 41.7336 -98.8049 43.4147 -4174.09 ENERGY: 1639 2542.6681 3603.2879 5596.0292 10.4885 -89767.5403 1980.2322 0.0000 0.0000 0.0000 -76034.8344 0.0000 -76034.8344 -76034.8344 0.0000 -4426.9733 -4420.9863 329585.6008 -4426.9733 -4420.9863 PRESSURE: 1640 -4527.9 -128.052 -98.8537 -128.052 -4585.12 41.6123 -98.8537 41.6123 -4190.85 GPRESSURE: 1640 -4518.28 -128.233 -98.3636 -126.96 -4576.13 42.0097 -97.2319 43.9869 -4180.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2544.1451 3604.2947 5595.8884 10.4913 -89772.9373 1981.3073 0.0000 0.0000 0.0000 -76036.8106 0.0000 -76036.8106 -76036.8106 0.0000 -4434.6201 -4424.9365 329585.6008 -4434.6201 -4424.9365 PRESSURE: 1641 -4545.12 -126.169 -95.5057 -126.169 -4595.04 44.9073 -95.5057 44.9073 -4216.32 GPRESSURE: 1641 -4529.01 -125.068 -95.9253 -123.634 -4576.67 42.664 -94.0268 45.2209 -4193.1 ENERGY: 1641 2551.0237 3607.8314 5595.6669 10.5540 -89783.6768 1983.8492 0.0000 0.0000 0.0000 -76034.7515 0.0000 -76034.7515 -76034.7515 0.0000 -4452.1600 -4432.9274 329585.6008 -4452.1600 -4432.9274 LINE MINIMIZER BRACKET: DX 0.000536053 0.00107211 DU -1.97622 2.05907 DUDX -5414.8 -1742.55 5604.39 PRESSURE: 1642 -4531.73 -127.612 -98.0228 -127.612 -4587.19 42.39 -98.0228 42.39 -4196.58 GPRESSURE: 1642 -4520.84 -127.487 -97.7487 -126.179 -4576.23 42.1619 -96.4343 44.2766 -4183.35 ENERGY: 1642 2545.3068 3604.9518 5595.8285 10.4993 -89775.4811 1981.8645 0.0000 0.0000 0.0000 -76037.0302 0.0000 -76037.0302 -76037.0302 0.0000 -4438.5003 -4426.8038 329585.6008 -4438.5003 -4426.8038 LINE MINIMIZER BRACKET: DX 0.000255 0.000817106 DU -0.219602 2.27868 DUDX -1742.55 4.52885 5604.39 LINE MINIMIZER REDUCING GRADIENT FROM 10096.7 TO 10.0967 PRESSURE: 1643 -4525.65 -125.677 -98.3419 -125.677 -4578.71 44.9183 -98.3419 44.9183 -4183.71 GPRESSURE: 1643 -4521.13 -125.751 -98.5422 -124.343 -4574.74 42.6369 -97.3302 45.5816 -4174.6 ENERGY: 1643 2543.7773 3603.8088 5595.6757 10.4724 -89777.4920 1982.9966 0.0000 0.0000 0.0000 -76040.7613 0.0000 -76040.7613 -76040.7613 0.0000 -4429.3577 -4423.4881 329585.6008 -4429.3577 -4423.4881 PRESSURE: 1644 -4520.55 -123.799 -98.6703 -123.799 -4571.15 47.5219 -98.6703 47.5219 -4171.66 GPRESSURE: 1644 -4521.66 -124.063 -99.3473 -122.563 -4573.44 43.1879 -98.2368 46.957 -4165.93 ENERGY: 1644 2543.9044 3603.2018 5595.5456 10.4675 -89779.5493 1984.2686 0.0000 0.0000 0.0000 -76042.1614 0.0000 -76042.1614 -76042.1614 0.0000 -4421.1219 -4420.3425 329585.6008 -4421.1219 -4420.3425 PRESSURE: 1645 -4512.73 -120.25 -99.362 -120.25 -4558.57 52.7839 -99.362 52.7839 -4150.3 GPRESSURE: 1645 -4522.86 -120.886 -100.989 -119.202 -4571.16 44.3397 -100.094 49.7399 -4149.15 ENERGY: 1645 2549.1318 3603.5946 5595.3536 10.5230 -89783.6578 1987.2324 0.0000 0.0000 0.0000 -76037.8224 0.0000 -76037.8224 -76037.8224 0.0000 -4407.2016 -4414.3921 329585.6008 -4407.2016 -4414.3921 LINE MINIMIZER BRACKET: DX 0.000486241 0.000972482 DU -1.40013 4.33904 DUDX -5241.54 -386.454 9327.09 PRESSURE: 1646 -4519.62 -123.472 -98.7601 -123.472 -4569.78 48.0409 -98.7601 48.0409 -4169.4 GPRESSURE: 1646 -4521.77 -123.775 -99.5296 -122.254 -4573.23 43.2951 -98.4432 47.2281 -4164.26 ENERGY: 1646 2544.1287 3603.1447 5595.5223 10.4692 -89779.9808 1984.5398 0.0000 0.0000 0.0000 -76042.1761 0.0000 -76042.1761 -76042.1761 0.0000 -4419.6005 -4419.7506 329585.6008 -4419.6005 -4419.7506 LINE MINIMIZER BRACKET: DX 9.72482e-05 0.000875234 DU -0.0147222 4.35377 DUDX -386.454 584.54 9327.09 PRESSURE: 1647 -4519.98 -123.595 -98.7151 -123.595 -4570.33 47.8137 -98.7151 47.8137 -4170.28 GPRESSURE: 1647 -4521.72 -123.883 -99.4487 -122.37 -4573.32 43.2326 -98.352 47.099 -4164.91 ENERGY: 1647 2544.0317 3603.1648 5595.5314 10.4684 -89779.8079 1984.4314 0.0000 0.0000 0.0000 -76042.1801 0.0000 -76042.1801 -76042.1801 0.0000 -4420.1988 -4419.9833 329585.6008 -4420.1988 -4419.9833 LINE MINIMIZER BRACKET: DX 5.86266e-05 3.86216e-05 DU -0.0187424 0.00402026 DUDX -386.454 198.958 584.54 PRESSURE: 1648 -4520.09 -123.627 -98.7009 -123.627 -4570.48 47.7524 -98.7009 47.7524 -4170.55 GPRESSURE: 1648 -4521.71 -123.911 -99.4233 -122.4 -4573.34 43.2183 -98.3238 47.0658 -4165.11 ENERGY: 1648 2544.0054 3603.1713 5595.5341 10.4682 -89779.7580 1984.4000 0.0000 0.0000 0.0000 -76042.1789 0.0000 -76042.1789 -76042.1789 0.0000 -4420.3745 -4420.0517 329585.6008 -4420.3745 -4420.0517 LINE MINIMIZER BRACKET: DX 1.12448e-05 3.86216e-05 DU -0.00122521 0.00402026 DUDX 86.6744 198.958 584.54 PRESSURE: 1649 -4519.98 -123.595 -98.7151 -123.595 -4570.33 47.8137 -98.7151 47.8137 -4170.28 GPRESSURE: 1649 -4521.72 -123.883 -99.4487 -122.37 -4573.32 43.2326 -98.352 47.099 -4164.91 ENERGY: 1649 2544.0317 3603.1648 5595.5314 10.4684 -89779.8079 1984.4314 0.0000 0.0000 0.0000 -76042.1801 0.0000 -76042.1801 -76042.1801 0.0000 -4420.1988 -4419.9833 329585.6008 -4420.1988 -4419.9833 LINE MINIMIZER REDUCING GRADIENT FROM 11201 TO 11.201 PRESSURE: 1650 -4514.17 -122.333 -99.5658 -122.333 -4568.99 46.7697 -99.5658 46.7697 -4172.78 GPRESSURE: 1650 -4521.18 -122.393 -100.389 -120.765 -4578.62 42.3578 -99.6406 46.9363 -4172.7 TIMING: 1650 CPU: 17.2891, 0.00998202/step Wall: 17.2891, 0.00998202/step, 0.00651604 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 2541.3611 3601.9862 5595.3713 10.4877 -89780.8602 1985.5408 0.0000 0.0000 0.0000 -76046.1130 0.0000 -76046.1130 -76046.1130 0.0000 -4418.6505 -4424.1682 329585.6008 -4418.6505 -4424.1682 PRESSURE: 1651 -4509.25 -120.987 -100.444 -120.987 -4568.64 45.657 -100.444 45.657 -4176.13 GPRESSURE: 1651 -4520.68 -120.825 -101.344 -119.072 -4584.07 41.4113 -100.943 46.7022 -4180.54 ENERGY: 1651 2540.1887 3601.3722 5595.2428 10.5423 -89781.9036 1986.7926 0.0000 0.0000 0.0000 -76047.7650 0.0000 -76047.7650 -76047.7650 0.0000 -4418.0083 -4428.4299 329585.6008 -4418.0083 -4428.4299 PRESSURE: 1652 -4502 -118.618 -102.18 -118.618 -4570.9 43.4853 -102.18 43.4853 -4185.57 GPRESSURE: 1652 -4519.74 -118.005 -103.161 -116.034 -4595.44 39.5498 -103.469 46.2593 -4196.51 ENERGY: 1652 2542.3404 3601.8349 5595.0808 10.7581 -89784.0058 1989.7244 0.0000 0.0000 0.0000 -76044.2672 0.0000 -76044.2672 -76044.2672 0.0000 -4419.4916 -4437.2320 329585.6008 -4419.4916 -4437.2320 LINE MINIMIZER BRACKET: DX 0.000449793 0.000899586 DU -1.65196 3.49777 DUDX -6193.69 -1186.13 8833.11 PRESSURE: 1653 -4508.17 -120.715 -100.633 -120.715 -4568.72 45.4023 -100.633 45.4023 -4177.04 GPRESSURE: 1653 -4520.51 -120.501 -101.547 -118.721 -4585.39 41.1927 -101.229 46.6504 -4182.38 ENERGY: 1653 2540.1307 3601.3100 5595.2173 10.5601 -89782.1353 1987.1058 0.0000 0.0000 0.0000 -76047.8113 0.0000 -76047.8113 -76047.8113 0.0000 -4417.9760 -4429.4245 329585.6008 -4417.9760 -4429.4245 LINE MINIMIZER BRACKET: DX 0.00010514 0.000794446 DU -0.0463321 3.54411 DUDX -1186.13 -15.5831 8833.11 PRESSURE: 1654 -4507.43 -120.476 -100.777 -120.476 -4568.79 45.2063 -100.777 45.2063 -4177.8 GPRESSURE: 1654 -4520.43 -120.223 -101.701 -118.423 -4586.36 41.0251 -101.444 46.6089 -4183.81 ENERGY: 1654 2540.1412 3601.2835 5595.1992 10.5749 -89782.3302 1987.3476 0.0000 0.0000 0.0000 -76047.7838 0.0000 -76047.7838 -76047.7838 0.0000 -4418.0082 -4430.2027 329585.6008 -4418.0082 -4430.2027 LINE MINIMIZER BRACKET: DX 0.00010514 7.94446e-05 DU -0.0463321 0.027487 DUDX -1186.13 -15.5831 868.989 PRESSURE: 1655 -4508.09 -120.692 -100.65 -120.692 -4568.73 45.3777 -100.65 45.3777 -4177.1 GPRESSURE: 1655 -4520.5 -120.475 -101.565 -118.692 -4585.48 41.1716 -101.253 46.6416 -4182.51 ENERGY: 1655 2540.1296 3601.3066 5595.2155 10.5616 -89782.1511 1987.1298 0.0000 0.0000 0.0000 -76047.8081 0.0000 -76047.8081 -76047.8081 0.0000 -4417.9736 -4429.4976 329585.6008 -4417.9736 -4429.4976 LINE MINIMIZER BRACKET: DX 0.00010514 7.94446e-06 DU -0.0463321 0.00321011 DUDX -1186.13 -15.5831 72.8551 PRESSURE: 1656 -4508.16 -120.713 -100.636 -120.713 -4568.72 45.4004 -100.636 45.4004 -4177.05 GPRESSURE: 1656 -4520.51 -120.498 -101.55 -118.718 -4585.4 41.1911 -101.232 46.6501 -4182.39 ENERGY: 1656 2540.1306 3601.3097 5595.2171 10.5603 -89782.1365 1987.1082 0.0000 0.0000 0.0000 -76047.8107 0.0000 -76047.8107 -76047.8107 0.0000 -4417.9754 -4429.4314 329585.6008 -4417.9754 -4429.4314 LINE MINIMIZER BRACKET: DX 0.00010514 7.94446e-07 DU -0.0463321 0.000600699 DUDX -1186.13 -15.5831 -6.73617 PRESSURE: 1657 -4508.17 -120.715 -100.633 -120.715 -4568.72 45.4023 -100.633 45.4023 -4177.04 GPRESSURE: 1657 -4520.51 -120.501 -101.547 -118.721 -4585.39 41.1927 -101.229 46.6504 -4182.38 ENERGY: 1657 2540.1307 3601.3100 5595.2173 10.5601 -89782.1353 1987.1058 0.0000 0.0000 0.0000 -76047.8113 0.0000 -76047.8113 -76047.8113 0.0000 -4417.9760 -4429.4245 329585.6008 -4417.9760 -4429.4245 LINE MINIMIZER REDUCING GRADIENT FROM 8926.11 TO 8.92611 PRESSURE: 1658 -4514.93 -123.539 -99.363 -123.539 -4569.02 44.5118 -99.363 44.5118 -4176.21 GPRESSURE: 1658 -4523.09 -122.538 -99.5978 -120.39 -4579.17 42.3071 -99.2895 47.4551 -4180.6 ENERGY: 1658 2540.7145 3600.9273 5595.0231 10.5981 -89786.5184 1987.9105 0.0000 0.0000 0.0000 -76051.3449 0.0000 -76051.3449 -76051.3449 0.0000 -4420.0522 -4427.6180 329585.6008 -4420.0522 -4427.6180 PRESSURE: 1659 -4522.48 -126.372 -98.1078 -126.372 -4570.19 43.6379 -98.1078 43.6379 -4176.07 GPRESSURE: 1659 -4525.81 -124.6 -97.6776 -122.08 -4573.14 43.4317 -97.3866 48.2669 -4178.88 ENERGY: 1659 2542.4610 3600.9964 5594.8510 10.6628 -89790.9630 1988.8236 0.0000 0.0000 0.0000 -76053.1680 0.0000 -76053.1680 -76053.1680 0.0000 -4422.9127 -4425.9440 329585.6008 -4422.9127 -4425.9440 LDB: ============= START OF LOAD BALANCING ============== 38.9764 LDB: ============== END OF LOAD BALANCING =============== 38.9765 LDB: =============== DONE WITH MIGRATION ================ 38.9775 Info: useSync: 1 useProxySync: 0 PRESSURE: 1660 -4539.58 -131.958 -95.5993 -131.958 -4574.57 41.862 -95.5993 41.862 -4177.91 GPRESSURE: 1660 -4531.32 -128.666 -93.882 -125.403 -4561.13 45.6321 -93.6268 49.8501 -4175.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2549.4421 3602.4906 5594.5725 10.8725 -89799.7804 1990.9744 0.0000 0.0000 0.0000 -76051.4282 0.0000 -76051.4282 -76051.4282 0.0000 -4430.6879 -4422.7057 329585.6008 -4430.6879 -4422.7057 LINE MINIMIZER BRACKET: DX 0.000497074 0.000994149 DU -1.82316 1.73982 DUDX -5393.41 -1861.8 5201.04 PRESSURE: 1661 -4526.65 -127.804 -97.4686 -127.804 -4571.02 43.1601 -97.4686 43.1601 -4176.24 GPRESSURE: 1661 -4527.24 -125.636 -96.7023 -122.924 -4570 43.9823 -96.417 48.656 -4177.99 ENERGY: 1661 2543.8154 3601.2086 5594.7709 10.7067 -89793.2268 1989.3366 0.0000 0.0000 0.0000 -76053.3886 0.0000 -76053.3886 -76053.3886 0.0000 -4424.6336 -4425.0757 329585.6008 -4424.6336 -4425.0757 LINE MINIMIZER BRACKET: DX 0.000256226 0.000737923 DU -0.220573 1.96039 DUDX -1861.8 -41.6597 5201.04 PRESSURE: 1662 -4527.88 -128.212 -97.2933 -128.212 -4571.31 43.039 -97.2933 43.039 -4176.33 GPRESSURE: 1662 -4527.65 -125.93 -96.429 -123.163 -4569.11 44.1574 -96.1481 48.7852 -4177.75 ENERGY: 1662 2544.2628 3601.2920 5594.7489 10.7206 -89793.8874 1989.4896 0.0000 0.0000 0.0000 -76053.3735 0.0000 -76053.3735 -76053.3735 0.0000 -4425.1745 -4424.8389 329585.6008 -4425.1745 -4424.8389 LINE MINIMIZER BRACKET: DX 0.000256226 7.37923e-05 DU -0.220573 0.0150993 DUDX -1861.8 -41.6597 482.611 PRESSURE: 1663 -4526.78 -127.845 -97.4594 -127.845 -4571.05 43.1506 -97.4594 43.1506 -4176.25 GPRESSURE: 1663 -4527.29 -125.666 -96.6837 -122.947 -4569.91 44.0022 -96.3984 48.672 -4177.97 ENERGY: 1663 2543.8590 3601.2165 5594.7687 10.7080 -89793.2977 1989.3518 0.0000 0.0000 0.0000 -76053.3937 0.0000 -76053.3937 -76053.3937 0.0000 -4424.6928 -4425.0577 329585.6008 -4424.6928 -4425.0577 LINE MINIMIZER BRACKET: DX 7.37923e-06 6.64131e-05 DU -0.00513193 0.0202312 DUDX -41.6597 10.7745 482.611 PRESSURE: 1664 -4526.76 -127.84 -97.4605 -127.84 -4571.05 43.153 -97.4605 43.153 -4176.25 GPRESSURE: 1664 -4527.28 -125.662 -96.6859 -122.944 -4569.92 44.0015 -96.4006 48.6718 -4177.98 ENERGY: 1664 2543.8547 3601.2157 5594.7689 10.7079 -89793.2904 1989.3502 0.0000 0.0000 0.0000 -76053.3930 0.0000 -76053.3930 -76053.3930 0.0000 -4424.6867 -4425.0593 329585.6008 -4424.6867 -4425.0593 LINE MINIMIZER BRACKET: DX 7.37923e-07 6.64131e-05 DU -0.000711004 0.0202312 DUDX 5.53399 10.7745 482.611 PRESSURE: 1665 -4526.78 -127.845 -97.4594 -127.845 -4571.05 43.1506 -97.4594 43.1506 -4176.25 GPRESSURE: 1665 -4527.29 -125.666 -96.6837 -122.947 -4569.91 44.0022 -96.3984 48.672 -4177.97 ENERGY: 1665 2543.8590 3601.2165 5594.7687 10.7080 -89793.2977 1989.3518 0.0000 0.0000 0.0000 -76053.3937 0.0000 -76053.3937 -76053.3937 0.0000 -4424.6928 -4425.0577 329585.6008 -4424.6928 -4425.0577 LINE MINIMIZER REDUCING GRADIENT FROM 9377.63 TO 9.37763 PRESSURE: 1666 -4529.15 -124.629 -99.2878 -124.629 -4585.04 43.3811 -99.2878 43.3811 -4175.38 GPRESSURE: 1666 -4525.16 -122.737 -98.7125 -120.203 -4577.9 45.6639 -98.7669 49.5525 -4172.45 ENERGY: 1666 2544.9333 3600.7072 5594.6019 10.7278 -89797.7982 1989.9958 0.0000 0.0000 0.0000 -76056.8322 0.0000 -76056.8322 -76056.8322 0.0000 -4429.8556 -4425.1683 329585.6008 -4429.8556 -4425.1683 PRESSURE: 1667 -4532.34 -121.396 -101.107 -121.396 -4599.84 43.7029 -101.107 43.7029 -4175.29 GPRESSURE: 1667 -4523.21 -119.795 -100.728 -117.45 -4586.06 47.4108 -101.124 50.5263 -4167.07 ENERGY: 1667 2547.1948 3600.6396 5594.4591 10.7793 -89802.3724 1990.7399 0.0000 0.0000 0.0000 -76058.5596 0.0000 -76058.5596 -76058.5596 0.0000 -4435.8230 -4425.4469 329585.6008 -4435.8230 -4425.4469 PRESSURE: 1668 -4540.5 -114.692 -104.934 -114.692 -4631.71 44.4449 -104.934 44.4449 -4177.36 GPRESSURE: 1668 -4519.23 -113.695 -104.92 -111.72 -4602.73 50.999 -106.013 52.5512 -4156.65 ENERGY: 1668 2555.2819 3601.8280 5594.2438 10.9766 -89811.4753 1992.5293 0.0000 0.0000 0.0000 -76056.6156 0.0000 -76056.6156 -76056.6156 0.0000 -4449.8556 -4426.2013 329585.6008 -4449.8556 -4426.2013 LINE MINIMIZER BRACKET: DX 0.000465682 0.000931363 DU -1.72736 1.94395 DUDX -5585.07 -1793.73 5787.83 PRESSURE: 1669 -4534.03 -119.849 -102.011 -119.849 -4606.96 43.8468 -102.011 43.8468 -4175.53 GPRESSURE: 1669 -4522.32 -118.386 -101.72 -116.127 -4589.9 48.2131 -102.277 50.969 -4164.65 ENERGY: 1669 2548.6415 3600.7574 5594.4011 10.8138 -89804.5017 1991.1178 0.0000 0.0000 0.0000 -76058.7702 0.0000 -76058.7702 -76058.7702 0.0000 -4438.8411 -4425.6228 329585.6008 -4438.8411 -4425.6228 LINE MINIMIZER BRACKET: DX 0.000215233 0.00071613 DU -0.210615 2.15457 DUDX -1793.73 -41.7413 5787.83 PRESSURE: 1670 -4534.62 -119.332 -102.301 -119.332 -4609.32 43.9018 -102.301 43.9018 -4175.63 GPRESSURE: 1670 -4522.02 -117.915 -102.038 -115.685 -4591.13 48.4871 -102.648 51.1227 -4163.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2549.1790 3600.8176 5594.3829 10.8267 -89805.1879 1991.2482 0.0000 0.0000 0.0000 -76058.7334 0.0000 -76058.7334 -76058.7334 0.0000 -4439.8532 -4425.6593 329585.6008 -4439.8532 -4425.6593 LINE MINIMIZER BRACKET: DX 0.000215233 7.1613e-05 DU -0.210615 0.036796 DUDX -1793.73 -41.7413 541.291 PRESSURE: 1671 -4534.09 -119.798 -102.038 -119.798 -4607.2 43.8428 -102.038 43.8428 -4175.55 GPRESSURE: 1671 -4522.3 -118.34 -101.749 -116.084 -4590.02 48.2305 -102.311 50.9749 -4164.58 ENERGY: 1671 2548.6940 3600.7630 5594.3992 10.8151 -89804.5757 1991.1307 0.0000 0.0000 0.0000 -76058.7738 0.0000 -76058.7738 -76058.7738 0.0000 -4438.9479 -4425.6326 329585.6008 -4438.9479 -4425.6326 LINE MINIMIZER BRACKET: DX 7.1613e-06 6.44517e-05 DU -0.00358693 0.0403829 DUDX -41.7413 16.5732 541.291 PRESSURE: 1672 -4534.09 -119.804 -102.036 -119.804 -4607.18 43.8466 -102.036 43.8466 -4175.55 GPRESSURE: 1672 -4522.3 -118.345 -101.747 -116.089 -4590.01 48.2321 -102.308 50.9777 -4164.59 ENERGY: 1672 2548.6887 3600.7624 5594.3994 10.8149 -89804.5681 1991.1294 0.0000 0.0000 0.0000 -76058.7733 0.0000 -76058.7733 -76058.7733 0.0000 -4438.9370 -4425.6315 329585.6008 -4438.9370 -4425.6315 LINE MINIMIZER BRACKET: DX 7.1613e-07 6.44517e-05 DU -0.000517838 0.0403829 DUDX 10.7407 16.5732 541.291 PRESSURE: 1673 -4534.09 -119.798 -102.038 -119.798 -4607.2 43.8428 -102.038 43.8428 -4175.55 GPRESSURE: 1673 -4522.3 -118.34 -101.749 -116.084 -4590.02 48.2305 -102.311 50.9749 -4164.58 ENERGY: 1673 2548.6940 3600.7630 5594.3992 10.8151 -89804.5757 1991.1307 0.0000 0.0000 0.0000 -76058.7738 0.0000 -76058.7738 -76058.7738 0.0000 -4438.9479 -4425.6326 329585.6008 -4438.9479 -4425.6326 LINE MINIMIZER REDUCING GRADIENT FROM 10816.4 TO 10.8164 PRESSURE: 1674 -4534.25 -118.571 -99.7234 -118.571 -4601.48 41.2439 -99.7234 41.2439 -4181.27 GPRESSURE: 1674 -4523.53 -117.645 -100.817 -116.361 -4585.99 46.6978 -102.196 48.6338 -4170.13 ENERGY: 1674 2547.0694 3600.1544 5594.2764 10.7794 -89806.3841 1991.7791 0.0000 0.0000 0.0000 -76062.3254 0.0000 -76062.3254 -76062.3254 0.0000 -4439.0002 -4426.5484 329585.6008 -4439.0002 -4426.5484 PRESSURE: 1675 -4535.28 -117.265 -97.3122 -117.265 -4596.73 38.6415 -97.3122 38.6415 -4188.05 GPRESSURE: 1675 -4524.91 -116.877 -99.7948 -116.57 -4582.21 45.1713 -101.988 46.3026 -4176 ENERGY: 1675 2546.7610 3600.0147 5594.1748 10.7708 -89808.3232 1992.5346 0.0000 0.0000 0.0000 -76064.0673 0.0000 -76064.0673 -76064.0673 0.0000 -4440.0219 -4427.7072 329585.6008 -4440.0219 -4427.7072 PRESSURE: 1676 -4539.86 -114.485 -92.7211 -114.485 -4589.87 33.3818 -92.7211 33.3818 -4204.1 GPRESSURE: 1676 -4528 -115.168 -97.9838 -116.843 -4575.15 42.1218 -101.836 41.6486 -4188.03 ENERGY: 1676 2550.0943 3601.1434 5594.0351 10.8364 -89812.2867 1994.3711 0.0000 0.0000 0.0000 -76061.8063 0.0000 -76061.8063 -76061.8063 0.0000 -4444.6095 -4430.3969 329585.6008 -4444.6095 -4430.3969 LINE MINIMIZER BRACKET: DX 0.000425247 0.000850494 DU -1.74192 2.26099 DUDX -6301.7 -1783.43 7271.07 PRESSURE: 1677 -4535.95 -116.708 -96.3904 -116.708 -4595.07 37.5622 -96.3904 37.5622 -4191.01 GPRESSURE: 1677 -4525.51 -116.535 -99.4294 -116.624 -4580.74 44.5334 -101.954 45.3386 -4178.39 ENERGY: 1677 2547.0076 3600.0906 5594.1400 10.7750 -89809.1159 1992.8683 0.0000 0.0000 0.0000 -76064.2344 0.0000 -76064.2344 -76064.2344 0.0000 -4440.6780 -4428.2153 329585.6008 -4440.6780 -4428.2153 LINE MINIMIZER BRACKET: DX 0.000170739 0.000679756 DU -0.167116 2.4281 DUDX -1783.43 32.3946 7271.07 PRESSURE: 1678 -4535.87 -116.762 -96.4849 -116.762 -4595.23 37.6798 -96.4849 37.6798 -4190.73 GPRESSURE: 1678 -4525.44 -116.568 -99.468 -116.618 -4580.88 44.6069 -101.959 45.4442 -4178.17 ENERGY: 1678 2546.9734 3600.0796 5594.1433 10.7744 -89809.0391 1992.8342 0.0000 0.0000 0.0000 -76064.2342 0.0000 -76064.2342 -76064.2342 0.0000 -4440.6095 -4428.1666 329585.6008 -4440.6095 -4428.1666 LINE MINIMIZER BRACKET: DX 1.70739e-05 0.000679756 DU -0.00019586 2.4281 DUDX -149.195 32.3946 7271.07 PRESSURE: 1679 -4535.91 -116.726 -96.4222 -116.726 -4595.12 37.6036 -96.4222 37.6036 -4190.9 GPRESSURE: 1679 -4525.48 -116.546 -99.4403 -116.62 -4580.79 44.5583 -101.953 45.376 -4178.3 ENERGY: 1679 2546.9947 3600.0864 5594.1412 10.7748 -89809.0816 1992.8557 0.0000 0.0000 0.0000 -76064.2288 0.0000 -76064.2288 -76064.2288 0.0000 -4440.6456 -4428.1902 329585.6008 -4440.6456 -4428.1902 LDB: ============= START OF LOAD BALANCING ============== 39.1801 LDB: Largest compute 102 load 0.022965 is 13.6% of average load 0.168499 LDB: Average compute 0.005473 is 3.2% of average load 0.168499 LDB: TIME 39.1823 LOAD: AVG 0.168499 MAX 0.182985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.04 MB LDB: TIME 39.1847 LOAD: AVG 0.168499 MAX 0.182985 PROXIES: TOTAL 1147 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3688.04 MB LDB: TIME 39.1864 LOAD: AVG 0.168499 MAX 0.177883 PROXIES: TOTAL 1144 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3688.04 MB LDB: ============== END OF LOAD BALANCING =============== 39.189 LDB: =============== DONE WITH MIGRATION ================ 39.1919 LINE MINIMIZER BRACKET: DX 6.30445e-06 0.000679756 DU -0.0056628 2.4281 DUDX -34.6632 32.3946 7271.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 1680 -4535.95 -116.71 -96.3937 -116.71 -4595.08 37.5661 -96.3937 37.5661 -4191 GPRESSURE: 1680 -4525.51 -116.537 -99.4305 -116.624 -4580.75 44.5357 -101.954 45.3421 -4178.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2547.0063 3600.0901 5594.1401 10.7750 -89809.1136 1992.8670 0.0000 0.0000 0.0000 -76064.2350 0.0000 -76064.2350 -76064.2350 0.0000 -4440.6761 -4428.2141 329585.6008 -4440.6761 -4428.2141 LINE MINIMIZER BRACKET: DX 5.674e-06 6.30445e-07 DU -0.00621078 0.00054798 DUDX -34.6632 25.6875 32.3946 PRESSURE: 1681 -4535.95 -116.712 -96.3967 -116.712 -4595.08 37.5695 -96.3967 37.5695 -4190.99 GPRESSURE: 1681 -4525.51 -116.538 -99.4316 -116.624 -4580.75 44.5377 -101.954 45.3452 -4178.37 ENERGY: 1681 2547.0051 3600.0898 5594.1402 10.7750 -89809.1110 1992.8659 0.0000 0.0000 0.0000 -76064.2349 0.0000 -76064.2349 -76064.2349 0.0000 -4440.6737 -4428.2124 329585.6008 -4440.6737 -4428.2124 LINE MINIMIZER BRACKET: DX 5.674e-07 6.30445e-07 DU -4.04446e-05 0.00054798 DUDX 19.6515 25.6875 32.3946 PRESSURE: 1682 -4535.95 -116.71 -96.3937 -116.71 -4595.08 37.5661 -96.3937 37.5661 -4191 GPRESSURE: 1682 -4525.51 -116.537 -99.4305 -116.624 -4580.75 44.5357 -101.954 45.3421 -4178.38 ENERGY: 1682 2547.0063 3600.0901 5594.1401 10.7750 -89809.1136 1992.8670 0.0000 0.0000 0.0000 -76064.2350 0.0000 -76064.2350 -76064.2350 0.0000 -4440.6761 -4428.2141 329585.6008 -4440.6761 -4428.2141 LINE MINIMIZER REDUCING GRADIENT FROM 10074.8 TO 10.0748 PRESSURE: 1683 -4531.7 -116.433 -96.9122 -116.433 -4591.2 37.5365 -96.9122 37.5365 -4177.87 GPRESSURE: 1683 -4524.9 -116.149 -99.848 -117.287 -4580.97 44.4556 -102.706 45.0218 -4174.27 ENERGY: 1683 2544.7259 3599.2036 5594.0159 10.6307 -89809.6921 1993.2313 0.0000 0.0000 0.0000 -76067.8846 0.0000 -76067.8846 -76067.8846 0.0000 -4433.5907 -4426.7163 329585.6008 -4433.5907 -4426.7163 PRESSURE: 1684 -4528.12 -116.157 -97.4532 -116.157 -4587.96 37.5653 -97.4532 37.5653 -4165.42 GPRESSURE: 1684 -4524.26 -115.778 -100.282 -117.957 -4581.16 44.4229 -103.489 44.7508 -4170.15 ENERGY: 1684 2543.4436 3598.7241 5593.9194 10.5150 -89810.2009 1993.6946 0.0000 0.0000 0.0000 -76069.9042 0.0000 -76069.9042 -76069.9042 0.0000 -4427.1649 -4425.1876 329585.6008 -4427.1649 -4425.1876 PRESSURE: 1685 -4523.27 -115.437 -98.5734 -115.437 -4583.85 37.6618 -98.5734 37.6618 -4142.95 GPRESSURE: 1685 -4523.21 -114.894 -101.179 -119.163 -4581.86 44.3907 -105.086 44.2164 -4162.22 ENERGY: 1685 2543.8730 3598.9866 5593.8105 10.3695 -89811.3512 1994.9233 0.0000 0.0000 0.0000 -76069.3884 0.0000 -76069.3884 -76069.3884 0.0000 -4416.6882 -4422.4289 329585.6008 -4416.6882 -4422.4289 LINE MINIMIZER BRACKET: DX 0.000433437 0.000866874 DU -2.01959 0.51585 DUDX -6515.06 -2951.54 4187.87 PRESSURE: 1686 -4525.72 -115.891 -97.9164 -115.891 -4585.88 37.6016 -97.9164 37.6016 -4155.64 GPRESSURE: 1686 -4523.78 -115.436 -100.655 -118.488 -4581.41 44.408 -104.153 44.5289 -4166.77 ENERGY: 1686 2543.1373 3598.6355 5593.8604 10.4405 -89810.6514 1994.1565 0.0000 0.0000 0.0000 -76070.4213 0.0000 -76070.4213 -76070.4213 0.0000 -4422.4134 -4423.9828 329585.6008 -4422.4134 -4423.9828 LINE MINIMIZER BRACKET: DX 0.000360713 0.000506161 DU -0.517099 1.03295 DUDX -2951.54 17.497 4187.87 PRESSURE: 1687 -4525.94 -115.914 -97.8728 -115.914 -4586.05 37.5908 -97.8728 37.5908 -4156.6 GPRESSURE: 1687 -4523.83 -115.468 -100.621 -118.432 -4581.37 44.4021 -104.088 44.5445 -4167.11 ENERGY: 1687 2543.1368 3598.6316 5593.8654 10.4470 -89810.6066 1994.1072 0.0000 0.0000 0.0000 -76070.4185 0.0000 -76070.4185 -76070.4185 0.0000 -4422.8658 -4424.1025 329585.6008 -4422.8658 -4424.1025 LINE MINIMIZER BRACKET: DX 3.60713e-05 0.000506161 DU -0.00277642 1.03295 DUDX -279.56 17.497 4187.87 PRESSURE: 1688 -4525.74 -115.896 -97.9145 -115.896 -4585.9 37.6003 -97.9145 37.6003 -4155.74 GPRESSURE: 1688 -4523.78 -115.442 -100.654 -118.485 -4581.4 44.4075 -104.149 44.5302 -4166.8 ENERGY: 1688 2543.1370 3598.6349 5593.8609 10.4411 -89810.6472 1994.1515 0.0000 0.0000 0.0000 -76070.4217 0.0000 -76070.4217 -76070.4217 0.0000 -4422.4586 -4423.9951 329585.6008 -4422.4586 -4423.9951 LINE MINIMIZER BRACKET: DX 3.24641e-05 3.60713e-06 DU -0.00318856 0.00041214 DUDX -279.56 -12.203 17.497 PRESSURE: 1689 -4525.74 -115.894 -97.9142 -115.894 -4585.9 37.5996 -97.9142 37.5996 -4155.73 GPRESSURE: 1689 -4523.78 -115.44 -100.654 -118.485 -4581.4 44.4066 -104.149 44.5292 -4166.8 ENERGY: 1689 2543.1370 3598.6350 5593.8608 10.4411 -89810.6484 1994.1520 0.0000 0.0000 0.0000 -76070.4224 0.0000 -76070.4224 -76070.4224 0.0000 -4422.4551 -4423.9948 329585.6008 -4422.4551 -4423.9948 LINE MINIMIZER BRACKET: DX 3.60713e-07 3.24641e-06 DU -0.000736328 0.00114847 DUDX -12.203 -9.23516 17.497 LINE MINIMIZER REDUCING GRADIENT FROM 8874.73 TO 8.87473 PRESSURE: 1690 -4528.73 -116.114 -97.997 -116.114 -4586.2 38.9397 -97.997 38.9397 -4159.36 GPRESSURE: 1690 -4526.34 -115.781 -99.2401 -118.93 -4580.56 44.3778 -103.89 44.0828 -4167.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2543.2966 3598.9188 5593.7178 10.3485 -89814.8921 1994.7507 0.0000 0.0000 0.0000 -76073.8596 0.0000 -76073.8596 -76073.8596 0.0000 -4424.7636 -4424.9627 329585.6008 -4424.7636 -4424.9627 PRESSURE: 1691 -4532.25 -116.366 -98.1907 -116.366 -4587.06 40.335 -98.1907 40.335 -4163.52 GPRESSURE: 1691 -4528.82 -116.156 -97.9291 -119.42 -4579.7 44.4136 -103.735 43.6986 -4169.12 ENERGY: 1691 2544.2005 3599.5351 5593.5951 10.2825 -89819.0657 1995.4270 0.0000 0.0000 0.0000 -76076.0256 0.0000 -76076.0256 -76076.0256 0.0000 -4427.6115 -4425.8773 329585.6008 -4427.6115 -4425.8773 PRESSURE: 1692 -4541.24 -116.771 -98.4835 -116.771 -4590.63 43.0564 -98.4835 43.0564 -4173.91 GPRESSURE: 1692 -4533.91 -116.834 -95.1919 -120.338 -4578.09 44.4293 -103.318 42.8766 -4171.65 ENERGY: 1692 2548.2388 3601.7658 5593.4112 10.2302 -89827.4915 1997.0170 0.0000 0.0000 0.0000 -76076.8285 0.0000 -76076.8285 -76076.8285 0.0000 -4435.2605 -4427.8837 329585.6008 -4435.2605 -4427.8837 PRESSURE: 1693 -4567.09 -117.375 -99.3566 -117.375 -4605.26 48.402 -99.3566 48.402 -4202.63 GPRESSURE: 1693 -4544.7 -118.09 -89.8986 -122.091 -4575.36 44.4372 -102.694 41.2161 -4177.53 ENERGY: 1693 2565.2308 3610.2290 5593.2926 10.4456 -89844.6496 2001.1865 0.0000 0.0000 0.0000 -76064.2650 0.0000 -76064.2650 -76064.2650 0.0000 -4458.3236 -4432.5314 329585.6008 -4458.3236 -4432.5314 LINE MINIMIZER BRACKET: DX 0.000899782 0.00179956 DU -0.802936 12.5635 DUDX -3599.5 1685.36 12304.5 PRESSURE: 1694 -4538.02 -116.669 -98.3868 -116.669 -4589.17 42.2061 -98.3868 42.2061 -4170.25 GPRESSURE: 1694 -4532.23 -116.637 -96.0879 -120.063 -4578.57 44.4618 -103.458 43.1852 -4170.82 ENERGY: 1694 2546.5916 3600.8900 5593.4623 10.2356 -89824.7296 1996.4619 0.0000 0.0000 0.0000 -76077.0882 0.0000 -76077.0882 -76077.0882 0.0000 -4432.4787 -4427.2068 329585.6008 -4432.4787 -4427.2068 LINE MINIMIZER BRACKET: DX 0.000605636 0.000294146 DU -1.06259 0.259657 DUDX -3599.5 -43.5991 1685.36 PRESSURE: 1695 -4538.34 -116.695 -98.3993 -116.695 -4589.3 42.2964 -98.3993 42.2964 -4170.61 GPRESSURE: 1695 -4532.41 -116.671 -96.0017 -120.106 -4578.52 44.4634 -103.447 43.1593 -4170.91 ENERGY: 1695 2546.7420 3600.9712 5593.4568 10.2345 -89825.0117 1996.5159 0.0000 0.0000 0.0000 -76077.0913 0.0000 -76077.0913 -76077.0913 0.0000 -4432.7519 -4427.2806 329585.6008 -4432.7519 -4427.2806 LINE MINIMIZER BRACKET: DX 2.94146e-05 0.000264731 DU -0.00311426 0.262771 DUDX -43.5991 129.236 1685.36 PRESSURE: 1696 -4538.25 -116.691 -98.3897 -116.691 -4589.26 42.2664 -98.3897 42.2664 -4170.51 GPRESSURE: 1696 -4532.36 -116.665 -96.019 -120.098 -4578.53 44.4579 -103.444 43.1612 -4170.88 ENERGY: 1696 2546.7004 3600.9488 5593.4583 10.2348 -89824.9310 1996.5010 0.0000 0.0000 0.0000 -76077.0878 0.0000 -76077.0878 -76077.0878 0.0000 -4432.6729 -4427.2566 329585.6008 -4432.6729 -4427.2566 LINE MINIMIZER BRACKET: DX 8.08435e-06 0.000264731 DU -0.00350058 0.262771 DUDX 81.73 129.236 1685.36 PRESSURE: 1697 -4538.34 -116.695 -98.3993 -116.695 -4589.3 42.2964 -98.3993 42.2964 -4170.61 GPRESSURE: 1697 -4532.41 -116.671 -96.0017 -120.106 -4578.52 44.4634 -103.447 43.1593 -4170.91 ENERGY: 1697 2546.7420 3600.9712 5593.4568 10.2345 -89825.0117 1996.5159 0.0000 0.0000 0.0000 -76077.0913 0.0000 -76077.0913 -76077.0913 0.0000 -4432.7519 -4427.2806 329585.6008 -4432.7519 -4427.2806 LINE MINIMIZER REDUCING GRADIENT FROM 9906.23 TO 9.90623 PRESSURE: 1698 -4532.1 -111.467 -96.4405 -111.467 -4581.82 37.3076 -96.4405 37.3076 -4185.93 GPRESSURE: 1698 -4525.15 -113.231 -94.4366 -116.19 -4571.69 38.8683 -102.242 36.3657 -4177.2 ENERGY: 1698 2547.7868 3601.7811 5593.1454 10.2594 -89832.5702 1997.7713 0.0000 0.0000 0.0000 -76081.8263 0.0000 -76081.8263 -76081.8263 0.0000 -4433.2840 -4424.6796 329585.6008 -4433.2840 -4424.6796 PRESSURE: 1699 -4528.78 -106.27 -94.5241 -106.27 -4577.36 32.4734 -94.5241 32.4734 -4204.54 GPRESSURE: 1699 -4518.3 -109.847 -92.9215 -112.34 -4565.34 33.4307 -101.093 29.7313 -4184.25 ENERGY: 1699 2553.6988 3604.1252 5592.9090 10.3625 -89840.2714 1999.3433 0.0000 0.0000 0.0000 -76079.8328 0.0000 -76079.8328 -76079.8328 0.0000 -4436.8933 -4422.6308 329585.6008 -4436.8933 -4422.6308 LINE MINIMIZER BRACKET: DX 0.000823515 0.000823515 DU -4.73502 1.99348 DUDX -9906.23 -1658.25 6619.54 PRESSURE: 1700 -4531.15 -110.442 -96.0403 -110.442 -4580.67 36.3769 -96.0403 36.3769 -4189.46 GPRESSURE: 1700 -4523.68 -112.571 -94.1191 -115.437 -4570.37 37.8159 -101.999 35.069 -4178.58 TIMING: 1700 CPU: 17.8075, 0.010368/step Wall: 17.8075, 0.010368/step, 0.00662398 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 2548.5939 3602.1334 5593.0913 10.2740 -89834.1167 1998.0647 0.0000 0.0000 0.0000 -76081.9594 0.0000 -76081.9594 -76081.9594 0.0000 -4433.7602 -4424.2101 329585.6008 -4433.7602 -4424.2101 LINE MINIMIZER BRACKET: DX 0.000167395 0.00065612 DU -0.133098 2.12658 DUDX -1658.25 21.5412 6619.54 PRESSURE: 1701 -4531.22 -110.552 -96.0767 -110.552 -4580.77 36.4637 -96.0767 36.4637 -4189.08 GPRESSURE: 1701 -4523.8 -112.644 -94.1472 -115.518 -4570.49 37.9149 -102.019 35.1924 -4178.42 ENERGY: 1701 2548.5042 3602.0953 5593.0965 10.2724 -89833.9464 1998.0348 0.0000 0.0000 0.0000 -76081.9432 0.0000 -76081.9432 -76081.9432 0.0000 -4433.6888 -4424.2380 329585.6008 -4433.6888 -4424.2380 LINE MINIMIZER BRACKET: DX 1.67395e-05 0.00065612 DU -0.0161467 2.12658 DUDX -146.593 21.5412 6619.54 PRESSURE: 1702 -4531.16 -110.451 -96.0446 -110.451 -4580.68 36.3867 -96.0446 36.3867 -4189.42 GPRESSURE: 1702 -4523.7 -112.576 -94.1224 -115.443 -4570.38 37.8271 -102.002 35.0824 -4178.56 ENERGY: 1702 2548.5849 3602.1296 5593.0918 10.2738 -89834.1016 1998.0617 0.0000 0.0000 0.0000 -76081.9598 0.0000 -76081.9598 -76081.9598 0.0000 -4433.7552 -4424.2151 329585.6008 -4433.7552 -4424.2151 LINE MINIMIZER BRACKET: DX 1.50656e-05 1.67395e-06 DU -0.0165865 0.000439853 DUDX -146.593 4.72046 21.5412 LINE MINIMIZER REDUCING GRADIENT FROM 10022.9 TO 10.0229 PRESSURE: 1703 -4530.58 -111.026 -94.7083 -111.026 -4581.61 38.572 -94.7083 38.572 -4187.3 GPRESSURE: 1703 -4526.43 -113.296 -92.6392 -115.485 -4576.78 39.78 -99.2046 36.6902 -4179.3 ENERGY: 1703 2547.0059 3601.8236 5592.8951 10.3189 -89835.5809 1998.2719 0.0000 0.0000 0.0000 -76085.2654 0.0000 -76085.2654 -76085.2654 0.0000 -4433.1647 -4427.5014 329585.6008 -4433.1647 -4427.5014 PRESSURE: 1704 -4530.63 -111.692 -93.509 -111.692 -4583.18 40.7193 -93.509 40.7193 -4185.87 GPRESSURE: 1704 -4529.17 -114.111 -91.2895 -115.622 -4583.16 41.6951 -96.5487 38.2681 -4180.11 ENERGY: 1704 2546.5909 3601.9079 5592.7222 10.3912 -89836.9975 1998.5561 0.0000 0.0000 0.0000 -76086.8292 0.0000 -76086.8292 -76086.8292 0.0000 -4433.2253 -4430.8125 329585.6008 -4433.2253 -4430.8125 PRESSURE: 1705 -4533 -113.058 -90.9455 -113.058 -4588.75 45.3171 -90.9455 45.3171 -4185.15 GPRESSURE: 1705 -4535.07 -115.769 -88.4293 -115.94 -4596.45 45.8341 -91.0883 41.7381 -4182.02 ENERGY: 1705 2549.2592 3603.2467 5592.4471 10.6169 -89839.9317 1999.3518 0.0000 0.0000 0.0000 -76085.0099 0.0000 -76085.0099 -76085.0099 0.0000 -4435.6321 -4437.8478 329585.6008 -4435.6321 -4437.8478 LINE MINIMIZER BRACKET: DX 0.000406259 0.000812518 DU -1.56383 1.81931 DUDX -5936.17 -1843.33 6362.97 PRESSURE: 1706 -4530.94 -112.011 -92.9414 -112.011 -4584.12 41.7348 -92.9414 41.7348 -4185.42 GPRESSURE: 1706 -4530.49 -114.498 -90.6528 -115.704 -4586.07 42.6039 -95.3246 39.0273 -4180.47 ENERGY: 1706 2546.7853 3602.0738 5592.6518 10.4327 -89837.6413 1998.7090 0.0000 0.0000 0.0000 -76086.9885 0.0000 -76086.9885 -76086.9885 0.0000 -4433.4945 -4432.3445 329585.6008 -4433.4945 -4432.3445 LINE MINIMIZER BRACKET: DX 0.000183437 0.000629081 DU -0.159356 1.97867 DUDX -1843.33 6.81572 6362.97 LINE MINIMIZER REDUCING GRADIENT FROM 9291.84 TO 9.29184 PRESSURE: 1707 -4527.81 -110.519 -94.341 -110.519 -4577.96 42.7581 -94.341 42.7581 -4183.13 GPRESSURE: 1707 -4531.92 -111.895 -91.4972 -112.267 -4584.49 43.0186 -95.3825 39.5 -4180.56 ENERGY: 1707 2544.9342 3601.5683 5592.4233 10.4854 -89838.6417 1998.9941 0.0000 0.0000 0.0000 -76090.2365 0.0000 -76090.2365 -76090.2365 0.0000 -4429.6366 -4432.3223 329585.6008 -4429.6366 -4432.3223 PRESSURE: 1708 -4525.26 -108.948 -95.6519 -108.948 -4572.41 43.8114 -95.6519 43.8114 -4181.54 GPRESSURE: 1708 -4533.36 -109.216 -92.2595 -108.758 -4582.93 43.4779 -95.3644 40.0195 -4180.77 ENERGY: 1708 2543.9126 3601.3830 5592.2183 10.5687 -89839.6273 1999.3438 0.0000 0.0000 0.0000 -76092.2009 0.0000 -76092.2009 -76092.2009 0.0000 -4426.4045 -4432.3524 329585.6008 -4426.4045 -4432.3524 PRESSURE: 1709 -4522.06 -105.853 -98.3479 -105.853 -4563.04 45.872 -98.3479 45.872 -4180.18 GPRESSURE: 1709 -4536.42 -103.932 -93.8776 -101.816 -4579.78 44.3949 -95.4236 41.0635 -4181.33 ENERGY: 1709 2544.3622 3601.9719 5591.8782 10.8264 -89841.5079 2000.2414 0.0000 0.0000 0.0000 -76092.2277 0.0000 -76092.2277 -76092.2277 0.0000 -4421.7587 -4432.5123 329585.6008 -4421.7587 -4432.5123 PRESSURE: 1710 -4523.75 -99.5885 -103.746 -99.5885 -4552.55 49.7219 -103.746 49.7219 -4185.46 GPRESSURE: 1710 -4543.83 -93.3521 -97.2156 -87.9986 -4574.72 46.1382 -95.6616 43.0878 -4183.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2555.2710 3606.9833 5591.4671 11.7017 -89845.6560 2002.8631 0.0000 0.0000 0.0000 -76077.3697 0.0000 -76077.3697 -76077.3697 0.0000 -4420.5907 -4434.0716 329585.6008 -4420.5907 -4434.0716 LINE MINIMIZER BRACKET: DX 0.000826378 0.00165276 DU -0.0267864 14.858 DUDX -3215.81 2873.17 15110.2 PRESSURE: 1711 -4523.31 -107.395 -97.0165 -107.395 -4567.37 44.8905 -97.0165 44.8905 -4180.54 GPRESSURE: 1711 -4534.86 -106.554 -93.0752 -105.255 -4581.33 43.968 -95.3941 40.5734 -4181.03 ENERGY: 1711 2543.7241 3601.5209 5592.0349 10.6838 -89840.5844 1999.7642 0.0000 0.0000 0.0000 -76092.8565 0.0000 -76092.8565 -76092.8565 0.0000 -4423.7426 -4432.4068 329585.6008 -4423.7426 -4432.4068 LINE MINIMIZER BRACKET: DX 0.000417798 0.000408579 DU -0.655586 0.6288 DUDX -3215.81 -139.352 2873.17 PRESSURE: 1712 -4523.17 -107.239 -97.1451 -107.239 -4566.93 44.989 -97.1451 44.989 -4180.47 GPRESSURE: 1712 -4535.03 -106.29 -93.1505 -104.909 -4581.19 44.0115 -95.3921 40.6232 -4181.04 ENERGY: 1712 2543.7513 3601.5519 5592.0182 10.6968 -89840.6813 1999.8090 0.0000 0.0000 0.0000 -76092.8542 0.0000 -76092.8542 -76092.8542 0.0000 -4423.5214 -4432.4197 329585.6008 -4423.5214 -4432.4197 LINE MINIMIZER BRACKET: DX 0.000417798 4.08579e-05 DU -0.655586 0.00231617 DUDX -3215.81 -139.352 161.67 PRESSURE: 1713 -4523.26 -107.341 -97.0655 -107.341 -4567.22 44.9223 -97.0655 44.9223 -4180.51 GPRESSURE: 1713 -4534.92 -106.462 -93.1047 -105.134 -4581.29 43.9806 -95.3969 40.5873 -4181.03 ENERGY: 1713 2543.7328 3601.5315 5592.0289 10.6884 -89840.6197 1999.7800 0.0000 0.0000 0.0000 -76092.8579 0.0000 -76092.8579 -76092.8579 0.0000 -4423.6641 -4432.4123 329585.6008 -4423.6641 -4432.4123 LINE MINIMIZER BRACKET: DX 1.45216e-05 2.63363e-05 DU -0.00139688 0.00371305 DUDX -139.352 -32.373 161.67 PRESSURE: 1714 -4523.26 -107.336 -97.0755 -107.336 -4567.19 44.9241 -97.0755 44.9241 -4180.5 GPRESSURE: 1714 -4534.93 -106.45 -93.1112 -105.116 -4581.28 43.9789 -95.3986 40.5859 -4181.02 ENERGY: 1714 2543.7345 3601.5335 5592.0279 10.6892 -89840.6245 1999.7829 0.0000 0.0000 0.0000 -76092.8564 0.0000 -76092.8564 -76092.8564 0.0000 -4423.6482 -4432.4115 329585.6008 -4423.6482 -4432.4115 LINE MINIMIZER BRACKET: DX 1.45216e-05 2.63363e-06 DU -0.00139688 0.00149787 DUDX -139.352 -32.373 -12.9857 PRESSURE: 1715 -4523.26 -107.341 -97.0655 -107.341 -4567.22 44.9223 -97.0655 44.9223 -4180.51 GPRESSURE: 1715 -4534.92 -106.462 -93.1046 -105.134 -4581.29 43.9806 -95.3969 40.5873 -4181.03 ENERGY: 1715 2543.7328 3601.5315 5592.0289 10.6884 -89840.6197 1999.7800 0.0000 0.0000 0.0000 -76092.8579 0.0000 -76092.8579 -76092.8579 0.0000 -4423.6641 -4432.4123 329585.6008 -4423.6641 -4432.4123 LINE MINIMIZER REDUCING GRADIENT FROM 9576.06 TO 9.57606 PRESSURE: 1716 -4530.62 -113.694 -92.6507 -113.694 -4580.26 45.9198 -92.6507 45.9198 -4201.85 GPRESSURE: 1716 -4537.94 -112.45 -89.3956 -109.895 -4587.47 44.2154 -91.9553 41.5908 -4193.38 ENERGY: 1716 2545.3731 3601.8450 5591.7769 10.6757 -89847.8618 2000.2851 0.0000 0.0000 0.0000 -76097.9060 0.0000 -76097.9060 -76097.9060 0.0000 -4437.5767 -4439.5944 329585.6008 -4437.5767 -4439.5944 PRESSURE: 1717 -4540.66 -119.999 -88.2546 -119.999 -4596.03 46.9778 -88.2546 46.9778 -4225.76 GPRESSURE: 1717 -4541.28 -118.42 -85.7017 -114.666 -4594.01 44.5377 -88.5353 42.6764 -4205.98 ENERGY: 1717 2550.6069 3603.3339 5591.5934 10.7222 -89855.1527 2001.0301 0.0000 0.0000 0.0000 -76097.8662 0.0000 -76097.8662 -76097.8662 0.0000 -4454.1527 -4447.0891 329585.6008 -4454.1527 -4447.0891 LINE MINIMIZER BRACKET: DX 0.000797629 0.000797629 DU -5.04812 0.0398693 DUDX -9576.06 -3217.11 3157.96 PRESSURE: 1718 -4535.25 -116.823 -90.4771 -116.823 -4587.73 46.4151 -90.4771 46.4151 -4213.31 GPRESSURE: 1718 -4539.56 -115.407 -87.5712 -112.26 -4590.69 44.3444 -90.2569 42.0967 -4199.56 ENERGY: 1718 2547.5004 3602.4312 5591.6781 10.6912 -89851.4673 2000.6213 0.0000 0.0000 0.0000 -76098.5451 0.0000 -76098.5451 -76098.5451 0.0000 -4445.4312 -4443.2724 329585.6008 -4445.4312 -4443.2724 LINE MINIMIZER BRACKET: DX 0.000392713 0.000404916 DU -0.63904 0.678909 DUDX -3217.11 -80.4966 3157.96 PRESSURE: 1719 -4535.8 -117.146 -90.2637 -117.146 -4588.56 46.4672 -90.2637 46.4672 -4214.54 GPRESSURE: 1719 -4539.77 -115.713 -87.3937 -112.506 -4591.04 44.3592 -90.0928 42.1489 -4200.21 ENERGY: 1719 2547.7693 3602.5079 5591.6688 10.6936 -89851.8572 2000.6594 0.0000 0.0000 0.0000 -76098.5582 0.0000 -76098.5582 -76098.5582 0.0000 -4446.2981 -4443.6763 329585.6008 -4446.2981 -4443.6763 LINE MINIMIZER BRACKET: DX 4.04916e-05 0.000364425 DU -0.0130973 0.692006 DUDX -80.4966 242.996 3157.96 PRESSURE: 1720 -4535.67 -117.087 -90.3061 -117.087 -4588.38 46.4624 -90.3061 46.4624 -4214.28 GPRESSURE: 1720 -4539.72 -115.657 -87.4281 -112.462 -4590.96 44.3622 -90.125 42.1438 -4200.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2547.7109 3602.4912 5591.6708 10.6931 -89851.7716 2000.6511 0.0000 0.0000 0.0000 -76098.5545 0.0000 -76098.5545 -76098.5545 0.0000 -4446.1092 -4443.5876 329585.6008 -4446.1092 -4443.5876 LINE MINIMIZER BRACKET: DX 8.68503e-06 0.000364425 DU -0.00366441 0.692006 DUDX 173.594 242.996 3157.96 PRESSURE: 1721 -4535.8 -117.146 -90.2637 -117.146 -4588.56 46.4672 -90.2637 46.4672 -4214.54 GPRESSURE: 1721 -4539.77 -115.713 -87.3937 -112.506 -4591.04 44.3592 -90.0929 42.1489 -4200.21 ENERGY: 1721 2547.7693 3602.5079 5591.6688 10.6936 -89851.8572 2000.6594 0.0000 0.0000 0.0000 -76098.5582 0.0000 -76098.5582 -76098.5582 0.0000 -4446.2981 -4443.6763 329585.6008 -4446.2981 -4443.6763 LINE MINIMIZER REDUCING GRADIENT FROM 11259.7 TO 11.2597 PRESSURE: 1722 -4544.35 -116.003 -92.1319 -116.003 -4589.97 45.4595 -92.1319 45.4595 -4210.31 GPRESSURE: 1722 -4543.49 -115.565 -89.2302 -111.792 -4587.88 42.9662 -91.1577 41.6273 -4194.78 ENERGY: 1722 2548.5630 3602.3230 5591.5651 10.6030 -89855.6944 2000.8270 0.0000 0.0000 0.0000 -76101.8132 0.0000 -76101.8132 -76101.8132 0.0000 -4448.2131 -4442.0515 329585.6008 -4448.2131 -4442.0515 PRESSURE: 1723 -4553.81 -114.82 -93.9261 -114.82 -4592.3 44.4499 -93.9261 44.4499 -4207.09 GPRESSURE: 1723 -4547.44 -115.383 -90.993 -111.055 -4584.94 41.5779 -92.1462 41.1215 -4189.67 ENERGY: 1723 2550.3339 3602.4784 5591.4797 10.5343 -89859.6736 2001.0648 0.0000 0.0000 0.0000 -76103.7823 0.0000 -76103.7823 -76103.7823 0.0000 -4451.0671 -4440.6824 329585.6008 -4451.0671 -4440.6824 PRESSURE: 1724 -4574.82 -112.377 -97.6601 -112.377 -4599.35 42.4612 -97.6601 42.4612 -4203.19 GPRESSURE: 1724 -4555.4 -114.95 -94.633 -109.524 -4579.34 38.8685 -94.2448 40.1712 -4179.96 ENERGY: 1724 2556.8070 3603.8112 5591.3637 10.4633 -89867.6591 2001.7572 0.0000 0.0000 0.0000 -76103.4567 0.0000 -76103.4567 -76103.4567 0.0000 -4459.1188 -4438.2334 329585.6008 -4459.1188 -4438.2334 LINE MINIMIZER BRACKET: DX 0.000357585 0.000715169 DU -1.96909 0.32563 DUDX -7311.51 -3358.94 4562.23 PRESSURE: 1725 -4562.67 -113.751 -95.5329 -113.751 -4594.99 43.5527 -95.5329 43.5527 -4204.87 GPRESSURE: 1725 -4550.88 -115.199 -92.5646 -110.38 -4582.4 40.3603 -93.0325 40.6766 -4185.23 ENERGY: 1725 2552.7026 3602.8973 5591.4197 10.4921 -89863.1418 2001.3336 0.0000 0.0000 0.0000 -76104.2966 0.0000 -76104.2966 -76104.2966 0.0000 -4454.1768 -4439.5057 329585.6008 -4454.1768 -4439.5057 LINE MINIMIZER BRACKET: DX 0.000314899 0.00040027 DU -0.514284 0.839914 DUDX -3358.94 125.835 4562.23 PRESSURE: 1726 -4561.74 -113.852 -95.3664 -113.852 -4594.71 43.6345 -95.3664 43.6345 -4205.07 GPRESSURE: 1726 -4550.52 -115.21 -92.4026 -110.439 -4582.67 40.4742 -92.9373 40.7121 -4185.68 ENERGY: 1726 2552.4316 3602.8435 5591.4250 10.4955 -89862.7968 2001.3041 0.0000 0.0000 0.0000 -76104.2970 0.0000 -76104.2970 -76104.2970 0.0000 -4453.8410 -4439.6224 329585.6008 -4453.8410 -4439.6224 LINE MINIMIZER BRACKET: DX 0.000283409 3.14899e-05 DU -0.514619 0.000334485 DUDX -3358.94 -223.045 125.835 LINE MINIMIZER REDUCING GRADIENT FROM 10412 TO 10.412 PRESSURE: 1727 -4560.22 -111.855 -96.2925 -111.855 -4593.8 42.506 -96.2925 42.506 -4202.43 GPRESSURE: 1727 -4549.08 -113.67 -93.2149 -108.694 -4584.03 39.2555 -92.8704 40.3541 -4189.51 ENERGY: 1727 2550.5023 3601.9176 5591.3251 10.4067 -89863.3271 2001.4845 0.0000 0.0000 0.0000 -76107.6909 0.0000 -76107.6909 -76107.6909 0.0000 -4452.1518 -4440.8722 329585.6008 -4452.1518 -4440.8722 PRESSURE: 1728 -4559.33 -109.863 -97.1635 -109.863 -4593.38 41.3076 -97.1635 41.3076 -4200.33 GPRESSURE: 1728 -4547.63 -112.14 -93.9696 -106.954 -4585.23 37.9759 -92.7521 39.9384 -4193.28 ENERGY: 1728 2549.4054 3601.3057 5591.2460 10.3468 -89863.7367 2001.7291 0.0000 0.0000 0.0000 -76109.7037 0.0000 -76109.7037 -76109.7037 0.0000 -4451.0112 -4442.0442 329585.6008 -4451.0112 -4442.0442 PRESSURE: 1729 -4559.69 -105.796 -99.0407 -105.796 -4595.12 39.0797 -99.0407 39.0797 -4198.15 GPRESSURE: 1729 -4545.03 -108.98 -95.6119 -103.396 -4588.24 35.6017 -92.6573 39.2849 -4201.03 ENERGY: 1729 2549.7087 3601.0249 5591.1501 10.3142 -89864.7186 2002.4170 0.0000 0.0000 0.0000 -76110.1037 0.0000 -76110.1037 -76110.1037 0.0000 -4450.9853 -4444.7642 329585.6008 -4450.9853 -4444.7642 PRESSURE: 1730 -4568.25 -97.5318 -102.929 -97.5318 -4607.5 34.6999 -102.929 34.6999 -4201.89 GPRESSURE: 1730 -4540.3 -102.518 -98.9956 -96.1952 -4595.25 31.0029 -92.6419 38.1775 -4217.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2560.3119 3604.2422 5591.2081 10.6010 -89866.7371 2004.6353 0.0000 0.0000 0.0000 -76095.7386 0.0000 -76095.7386 -76095.7386 0.0000 -4459.2129 -4450.9723 329585.6008 -4459.2129 -4450.9723 LINE MINIMIZER BRACKET: DX 0.000751952 0.0015039 DU -0.399956 14.3651 DUDX -3785.08 2860.22 16234.5 PRESSURE: 1731 -4559.2 -107.524 -98.2585 -107.524 -4594.02 39.9946 -98.2585 39.9946 -4198.73 GPRESSURE: 1731 -4546.09 -110.326 -94.9279 -104.909 -4586.91 36.5724 -92.7087 39.5293 -4197.71 ENERGY: 1731 2549.1749 3600.9899 5591.1803 10.3137 -89864.2919 2002.0941 0.0000 0.0000 0.0000 -76110.5389 0.0000 -76110.5389 -76110.5389 0.0000 -4450.6461 -4443.5722 329585.6008 -4450.6461 -4443.5722 LINE MINIMIZER BRACKET: DX 0.00043493 0.000317022 DU -0.835182 0.435226 DUDX -3785.08 55.7643 2860.22 PRESSURE: 1732 -4559.22 -107.761 -98.1389 -107.761 -4593.93 40.1114 -98.1389 40.1114 -4198.85 GPRESSURE: 1732 -4546.29 -110.51 -94.8225 -105.116 -4586.76 36.6977 -92.7031 39.5569 -4197.27 ENERGY: 1732 2549.1478 3601.0026 5591.1856 10.3153 -89864.2559 2002.0536 0.0000 0.0000 0.0000 -76110.5510 0.0000 -76110.5510 -76110.5510 0.0000 -4450.6641 -4443.4389 329585.6008 -4450.6641 -4443.4389 LINE MINIMIZER BRACKET: DX 0.000391437 4.3493e-05 DU -0.847238 0.0120568 DUDX -3785.08 -328.602 55.7643 PRESSURE: 1733 -4559.21 -107.688 -98.1749 -107.688 -4593.95 40.0861 -98.1749 40.0861 -4198.8 GPRESSURE: 1733 -4546.24 -110.452 -94.8548 -105.051 -4586.81 36.6694 -92.7082 39.5571 -4197.38 ENERGY: 1733 2549.1540 3600.9987 5591.1842 10.3148 -89864.2650 2002.0645 0.0000 0.0000 0.0000 -76110.5487 0.0000 -76110.5487 -76110.5487 0.0000 -4450.6576 -4443.4746 329585.6008 -4450.6576 -4443.4746 LINE MINIMIZER BRACKET: DX 0.000391437 1.17956e-05 DU -0.847238 0.00226798 DUDX -3785.08 -328.602 -224.443 PRESSURE: 1734 -4559.22 -107.761 -98.1389 -107.761 -4593.93 40.1114 -98.1389 40.1114 -4198.85 GPRESSURE: 1734 -4546.29 -110.51 -94.8224 -105.116 -4586.76 36.6977 -92.7031 39.5569 -4197.27 ENERGY: 1734 2549.1478 3601.0026 5591.1856 10.3153 -89864.2558 2002.0536 0.0000 0.0000 0.0000 -76110.5510 0.0000 -76110.5510 -76110.5510 0.0000 -4450.6641 -4443.4389 329585.6008 -4450.6641 -4443.4389 LINE MINIMIZER REDUCING GRADIENT FROM 9249.29 TO 9.24929 PRESSURE: 1735 -4550.24 -115.018 -92.7249 -115.018 -4587.02 45.0044 -92.7249 45.0044 -4189.48 GPRESSURE: 1735 -4543.74 -115.867 -90.0634 -110.807 -4586.19 39.7742 -88.8807 43.7005 -4194.61 ENERGY: 1735 2545.8253 3599.2454 5591.0592 10.3006 -89864.0374 2002.1967 0.0000 0.0000 0.0000 -76115.4102 0.0000 -76115.4102 -76115.4102 0.0000 -4442.2471 -4441.5115 329585.6008 -4442.2471 -4441.5115 PRESSURE: 1736 -4543.67 -122.181 -87.2599 -122.181 -4582.66 49.7229 -87.2599 49.7229 -4182.74 GPRESSURE: 1736 -4541.47 -121.188 -85.282 -116.471 -4585.97 42.7185 -85.0403 47.7217 -4192.42 ENERGY: 1736 2545.7197 3598.6348 5591.0069 10.3794 -89863.9117 2002.5720 0.0000 0.0000 0.0000 -76115.5989 0.0000 -76115.5989 -76115.5989 0.0000 -4436.3580 -4439.9544 329585.6008 -4436.3580 -4439.9544 PRESSURE: 1737 -4538.05 -136.447 -76.3063 -136.447 -4581.58 59.2381 -76.3063 59.2381 -4176.96 GPRESSURE: 1737 -4538.06 -131.9 -75.782 -127.907 -4586.57 48.8505 -77.4213 56.0229 -4189.3 ENERGY: 1737 2555.1396 3600.8601 5591.1282 10.8185 -89864.0082 2004.0698 0.0000 0.0000 0.0000 -76101.9920 0.0000 -76101.9920 -76101.9920 0.0000 -4432.1970 -4437.9792 329585.6008 -4432.1970 -4437.9792 LINE MINIMIZER BRACKET: DX 0.00078403 0.00156806 DU -0.188747 13.607 DUDX -3257.29 2744.82 14796.2 PRESSURE: 1738 -4546.41 -118.893 -89.7238 -118.893 -4584.39 47.5216 -89.7238 47.5216 -4185.51 GPRESSURE: 1738 -4542.5 -118.739 -87.4262 -113.864 -4586.07 41.3281 -86.7513 45.8343 -4193.36 ENERGY: 1738 2545.3691 3598.7730 5591.0216 10.3315 -89863.9715 2002.3699 0.0000 0.0000 0.0000 -76116.1063 0.0000 -76116.1063 -76116.1063 0.0000 -4438.7678 -4440.6403 329585.6008 -4438.7678 -4440.6403 LINE MINIMIZER BRACKET: DX 0.000423625 0.000360405 DU -0.696089 0.507341 DUDX -3257.29 -15.7 2744.82 PRESSURE: 1739 -4546.13 -119.222 -89.4775 -119.222 -4584.19 47.7534 -89.4775 47.7534 -4185.22 GPRESSURE: 1739 -4542.41 -118.984 -87.2112 -114.125 -4586.06 41.4789 -86.5793 46.0341 -4193.28 ENERGY: 1739 2545.3736 3598.7483 5591.0195 10.3354 -89863.9744 2002.3878 0.0000 0.0000 0.0000 -76116.1098 0.0000 -76116.1098 -76116.1098 0.0000 -4438.5144 -4440.5794 329585.6008 -4438.5144 -4440.5794 LINE MINIMIZER BRACKET: DX 3.60405e-05 0.000324364 DU -0.00350958 0.510851 DUDX -15.7 260.382 2744.82 PRESSURE: 1740 -4546.23 -119.102 -89.5616 -119.102 -4584.26 47.6664 -89.5616 47.6664 -4185.32 GPRESSURE: 1740 -4542.43 -118.895 -87.2833 -114.029 -4586.06 41.4213 -86.6363 45.9587 -4193.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2545.3712 3598.7570 5591.0202 10.3340 -89863.9714 2002.3813 0.0000 0.0000 0.0000 -76116.1077 0.0000 -76116.1077 -76116.1077 0.0000 -4438.6038 -4440.5990 329585.6008 -4438.6038 -4440.5990 LINE MINIMIZER BRACKET: DX 1.31153e-05 0.000324364 DU -0.00205405 0.510851 DUDX 159.919 260.382 2744.82 PRESSURE: 1741 -4546.13 -119.222 -89.4775 -119.222 -4584.19 47.7534 -89.4775 47.7534 -4185.22 GPRESSURE: 1741 -4542.41 -118.984 -87.2112 -114.125 -4586.06 41.4789 -86.5793 46.0341 -4193.28 ENERGY: 1741 2545.3736 3598.7483 5591.0195 10.3354 -89863.9744 2002.3878 0.0000 0.0000 0.0000 -76116.1098 0.0000 -76116.1098 -76116.1098 0.0000 -4438.5144 -4440.5794 329585.6008 -4438.5144 -4440.5794 LINE MINIMIZER REDUCING GRADIENT FROM 9750.15 TO 9.75015 PRESSURE: 1742 -4546.44 -113.534 -92.4184 -113.534 -4588.2 44.942 -92.4184 44.942 -4182.88 GPRESSURE: 1742 -4541.16 -113.806 -92.1652 -109.196 -4583.56 40.4501 -91.9908 45.1892 -4181.62 ENERGY: 1742 2546.3144 3598.4915 5590.7763 10.4683 -89869.4782 2002.5503 0.0000 0.0000 0.0000 -76120.8774 0.0000 -76120.8774 -76120.8774 0.0000 -4439.1711 -4435.4444 329585.6008 -4439.1711 -4435.4444 PRESSURE: 1743 -4549.63 -107.906 -95.3389 -107.906 -4594.98 42.1595 -95.3389 42.1595 -4183.14 GPRESSURE: 1743 -4540.5 -108.732 -97.1018 -104.377 -4581.44 39.5395 -97.3881 44.4607 -4170.34 ENERGY: 1743 2550.4877 3599.2810 5590.6194 10.7051 -89875.1449 2002.9605 0.0000 0.0000 0.0000 -76121.0913 0.0000 -76121.0913 -76121.0913 0.0000 -4442.5812 -4430.7630 329585.6008 -4442.5812 -4430.7630 PRESSURE: 1744 -4563.9 -96.9805 -101.259 -96.9805 -4616.87 36.6451 -101.259 36.6451 -4190.76 GPRESSURE: 1744 -4540.23 -99.0435 -107.07 -95.2195 -4578.33 38.0148 -108.295 43.3416 -4148.22 ENERGY: 1744 2568.5649 3603.9975 5590.5608 11.4860 -89886.5982 2004.5850 0.0000 0.0000 0.0000 -76107.4041 0.0000 -76107.4041 -76107.4041 0.0000 -4457.1763 -4422.2636 329585.6008 -4457.1763 -4422.2636 LINE MINIMIZER BRACKET: DX 0.000726302 0.0014526 DU -0.213913 13.6872 DUDX -3370.55 3034.35 15940.4 PRESSURE: 1745 -4547.89 -110.465 -93.9871 -110.465 -4591.55 43.4159 -93.9871 43.4159 -4182.72 GPRESSURE: 1745 -4540.8 -111.033 -94.8315 -106.56 -4582.37 39.9307 -94.9082 44.7692 -4175.46 ENERGY: 1745 2548.1843 3598.7914 5590.6803 10.5844 -89872.5709 2002.7420 0.0000 0.0000 0.0000 -76121.5886 0.0000 -76121.5886 -76121.5886 0.0000 -4440.7202 -4432.8759 329585.6008 -4440.7202 -4432.8759 LINE MINIMIZER BRACKET: DX 0.000395281 0.000331021 DU -0.711198 0.497285 DUDX -3370.55 111.584 3034.35 PRESSURE: 1746 -4547.71 -110.765 -93.8255 -110.765 -4591.18 43.5733 -93.8255 43.5733 -4182.73 GPRESSURE: 1746 -4540.83 -111.303 -94.5613 -106.816 -4582.49 39.9853 -94.6139 44.8133 -4176.1 ENERGY: 1746 2547.9542 3598.7475 5590.6887 10.5714 -89872.2696 2002.7194 0.0000 0.0000 0.0000 -76121.5884 0.0000 -76121.5884 -76121.5884 0.0000 -4440.5406 -4433.1389 329585.6008 -4440.5406 -4433.1389 LINE MINIMIZER BRACKET: DX 3.95281e-05 0.000331021 DU -0.000125009 0.497285 DUDX -236.966 111.584 3034.35 LINE MINIMIZER REDUCING GRADIENT FROM 9487.13 TO 9.48713 PRESSURE: 1747 -4557.14 -114.147 -92.7829 -114.147 -4607.24 40.9438 -92.7829 40.9438 -4197.95 GPRESSURE: 1747 -4547.2 -116.865 -92.9838 -114.079 -4591.84 41.0105 -92.8043 45.0542 -4186.48 ENERGY: 1747 2550.0635 3599.2172 5590.3409 10.6791 -89879.4085 2002.8654 0.0000 0.0000 0.0000 -76126.2424 0.0000 -76126.2424 -76126.2424 0.0000 -4454.1118 -4441.8390 329585.6008 -4454.1118 -4441.8390 PRESSURE: 1748 -4569.11 -117.752 -91.7685 -117.752 -4626.02 38.3758 -91.7685 38.3758 -4215.53 GPRESSURE: 1748 -4553.93 -122.647 -91.4436 -121.568 -4601.64 42.1484 -91.0441 45.4136 -4197.17 ENERGY: 1748 2555.5592 3600.8712 5590.0698 10.9000 -89886.6331 2003.2603 0.0000 0.0000 0.0000 -76125.9726 0.0000 -76125.9726 -76125.9726 0.0000 -4470.2198 -4450.9138 329585.6008 -4470.2198 -4450.9138 LINE MINIMIZER BRACKET: DX 0.000745569 0.000745569 DU -4.65395 0.269739 DUDX -9487.13 -2897.44 3716.42 PRESSURE: 1749 -4562.16 -115.744 -92.3317 -115.744 -4615.22 39.8467 -92.3317 39.8467 -4205.47 GPRESSURE: 1749 -4550.15 -119.429 -92.3005 -117.405 -4596.1 41.5557 -92.0218 45.2531 -4191.2 ENERGY: 1749 2552.0878 3599.8062 5590.2110 10.7633 -89882.6020 2003.0093 0.0000 0.0000 0.0000 -76126.7243 0.0000 -76126.7243 -76126.7243 0.0000 -4460.9510 -4445.8199 329585.6008 -4460.9510 -4445.8199 LINE MINIMIZER BRACKET: DX 0.000331404 0.000414165 DU -0.481869 0.751608 DUDX -2897.44 39.0322 3716.42 PRESSURE: 1750 -4561.64 -115.568 -92.3835 -115.568 -4614.39 39.9644 -92.3835 39.9644 -4204.73 GPRESSURE: 1750 -4549.86 -119.155 -92.3748 -117.055 -4595.66 41.5075 -92.1055 45.241 -4190.75 TIMING: 1750 CPU: 18.3083, 0.0100144/step Wall: 18.3083, 0.0100144/step, 0.00625901 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 2551.8553 3599.7368 5590.2233 10.7539 -89882.2878 2002.9927 0.0000 0.0000 0.0000 -76126.7258 0.0000 -76126.7258 -76126.7258 0.0000 -4460.2515 -4445.4257 329585.6008 -4460.2515 -4445.4257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 LINE MINIMIZER BRACKET: DX 0.000298263 3.31404e-05 DU -0.4834 0.00153117 DUDX -2897.44 -254.971 39.0322 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, 3688.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -4561.85 -115.649 -92.3663 -115.649 -4614.74 39.913 -92.3663 39.913 -4205.04 GPRESSURE: 1751 -4549.97 -119.277 -92.3478 -117.21 -4595.85 41.5263 -92.0751 45.2449 -4190.94 ENERGY: 1751 2551.9529 3599.7659 5590.2181 10.7578 -89882.4158 2002.9997 0.0000 0.0000 0.0000 -76126.7214 0.0000 -76126.7214 -76126.7214 0.0000 -4460.5411 -4445.5867 329585.6008 -4460.5411 -4445.5867 LINE MINIMIZER BRACKET: DX 0.000298263 1.40282e-05 DU -0.4834 0.00443389 DUDX -2897.44 -254.971 -130.537 PRESSURE: 1752 -4561.64 -115.568 -92.3835 -115.568 -4614.39 39.9644 -92.3835 39.9644 -4204.73 GPRESSURE: 1752 -4549.86 -119.155 -92.3748 -117.055 -4595.66 41.5075 -92.1055 45.241 -4190.75 ENERGY: 1752 2551.8553 3599.7368 5590.2233 10.7539 -89882.2878 2002.9927 0.0000 0.0000 0.0000 -76126.7258 0.0000 -76126.7258 -76126.7258 0.0000 -4460.2515 -4445.4257 329585.6008 -4460.2515 -4445.4257 LINE MINIMIZER REDUCING GRADIENT FROM 9939.58 TO 9.93958 PRESSURE: 1753 -4555.16 -113.598 -93.6033 -113.598 -4607.1 37.5157 -93.6033 37.5157 -4200.49 GPRESSURE: 1753 -4547.78 -116.411 -93.0294 -115.934 -4592 39.0887 -93.143 42.5527 -4190.57 ENERGY: 1753 2550.8426 3599.3774 5590.0437 10.7375 -89883.4720 2002.7939 0.0000 0.0000 0.0000 -76129.6767 0.0000 -76129.6767 -76129.6767 0.0000 -4454.2494 -4443.4500 329585.6008 -4454.2494 -4443.4500 PRESSURE: 1754 -4549.38 -111.599 -94.7659 -111.599 -4600.54 35.133 -94.7659 35.133 -4196.87 GPRESSURE: 1754 -4545.84 -113.63 -93.6459 -114.788 -4588.47 36.7364 -94.1384 39.9288 -4190.48 ENERGY: 1754 2550.6603 3599.3277 5589.8880 10.7532 -89884.7068 2002.6634 0.0000 0.0000 0.0000 -76131.4142 0.0000 -76131.4142 -76131.4142 0.0000 -4448.9311 -4441.5950 329585.6008 -4448.9311 -4441.5950 PRESSURE: 1755 -4539.66 -107.734 -97.1184 -107.734 -4589.29 30.3323 -97.1184 30.3323 -4191.49 GPRESSURE: 1755 -4542.13 -108.204 -94.969 -112.625 -4581.52 31.9994 -96.2258 34.6735 -4190.54 ENERGY: 1755 2552.7871 3600.1570 5589.6480 10.8797 -89887.1670 2002.6150 0.0000 0.0000 0.0000 -76131.0803 0.0000 -76131.0803 -76131.0803 0.0000 -4440.1482 -4438.0661 329585.6008 -4440.1482 -4438.0661 LINE MINIMIZER BRACKET: DX 0.000358018 0.000716036 DU -1.73747 0.333871 DUDX -6479.78 -3016.22 3926.87 PRESSURE: 1756 -4544.88 -109.894 -95.8324 -109.894 -4595.35 33.0397 -95.8324 33.0397 -4194.16 GPRESSURE: 1756 -4544.22 -111.249 -94.2559 -113.818 -4585.43 34.6667 -95.0786 37.6344 -4190.39 ENERGY: 1756 2551.1734 3599.5348 5589.7725 10.7925 -89885.7520 2002.6069 0.0000 0.0000 0.0000 -76131.8719 0.0000 -76131.8719 -76131.8719 0.0000 -4444.7995 -4440.0144 329585.6008 -4444.7995 -4440.0144 LINE MINIMIZER BRACKET: DX 0.000310083 0.000405954 DU -0.457753 0.791624 DUDX -3016.22 -12.2507 3926.87 PRESSURE: 1757 -4544.33 -109.676 -95.9699 -109.676 -4594.68 32.7889 -95.9699 32.7889 -4193.84 GPRESSURE: 1757 -4544 -110.941 -94.3348 -113.697 -4585.02 34.4198 -95.2007 37.3587 -4190.38 ENERGY: 1757 2551.2867 3599.5791 5589.7586 10.7994 -89885.8795 2002.6035 0.0000 0.0000 0.0000 -76131.8522 0.0000 -76131.8522 -76131.8522 0.0000 -4444.2821 -4439.7990 329585.6008 -4444.2821 -4439.7990 LINE MINIMIZER BRACKET: DX 0.000310083 4.05954e-05 DU -0.457753 0.0197546 DUDX -3016.22 -12.2507 381.47 PRESSURE: 1758 -4544.81 -109.87 -95.8492 -109.87 -4595.27 33.0163 -95.8492 33.0163 -4194.12 GPRESSURE: 1758 -4544.18 -111.216 -94.2669 -113.804 -4585.38 34.6435 -95.0938 37.6087 -4190.38 ENERGY: 1758 2551.1843 3599.5391 5589.7711 10.7931 -89885.7552 2002.6065 0.0000 0.0000 0.0000 -76131.8611 0.0000 -76131.8611 -76131.8611 0.0000 -4444.7362 -4439.9815 329585.6008 -4444.7362 -4439.9815 LINE MINIMIZER BRACKET: DX 0.000310083 4.05954e-06 DU -0.457753 0.0107979 DUDX -3016.22 -12.2507 27.1055 PRESSURE: 1759 -4544.88 -109.892 -95.8336 -109.892 -4595.34 33.0371 -95.8336 33.0371 -4194.16 GPRESSURE: 1759 -4544.22 -111.246 -94.2565 -113.817 -4585.43 34.6641 -95.0796 37.6315 -4190.39 ENERGY: 1759 2551.1745 3599.5352 5589.7723 10.7925 -89885.7535 2002.6069 0.0000 0.0000 0.0000 -76131.8721 0.0000 -76131.8721 -76131.8721 0.0000 -4444.7945 -4440.0125 329585.6008 -4444.7945 -4440.0125 LINE MINIMIZER BRACKET: DX 4.05954e-07 3.65358e-06 DU -0.000145434 0.0109433 DUDX -12.2507 -8.3148 27.1055 LINE MINIMIZER REDUCING GRADIENT FROM 9394.89 TO 9.39489 PRESSURE: 1760 -4536.89 -111.328 -95.1459 -111.328 -4589.56 36.1261 -95.1459 36.1261 -4191.78 GPRESSURE: 1760 -4543.1 -110.639 -94.6817 -114.113 -4586.08 37.2702 -96.0923 40.0178 -4190.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2548.9544 3599.3606 5589.6639 10.6829 -89885.9751 2002.5226 0.0000 0.0000 0.0000 -76134.7908 0.0000 -76134.7908 -76134.7908 0.0000 -4439.4092 -4440.0418 329585.6008 -4439.4092 -4440.0418 PRESSURE: 1761 -4529.36 -112.699 -94.4454 -112.699 -4584.52 39.2105 -94.4454 39.2105 -4189.93 GPRESSURE: 1761 -4541.91 -109.961 -95.0923 -114.337 -4586.9 39.8736 -97.0881 42.4029 -4191.5 ENERGY: 1761 2547.3546 3599.4297 5589.5726 10.5935 -89886.1999 2002.5016 0.0000 0.0000 0.0000 -76136.7480 0.0000 -76136.7480 -76136.7480 0.0000 -4434.6036 -4440.1037 329585.6008 -4434.6036 -4440.1037 PRESSURE: 1762 -4516.44 -115.574 -93.2292 -115.574 -4576.11 45.4303 -93.2292 45.4303 -4188.01 GPRESSURE: 1762 -4540.01 -108.747 -96.1083 -114.934 -4588.5 45.133 -99.2698 47.2372 -4192.82 ENERGY: 1762 2546.0157 3600.2991 5589.4408 10.4755 -89886.7698 2002.6579 0.0000 0.0000 0.0000 -76137.8808 0.0000 -76137.8808 -76137.8808 0.0000 -4426.8552 -4440.4408 329585.6008 -4426.8552 -4440.4408 PRESSURE: 1763 -4497.63 -121.282 -90.7232 -121.282 -4566.45 58.0994 -90.7232 58.0994 -4190.31 GPRESSURE: 1763 -4536.71 -106.279 -98.1228 -116.125 -4591.96 55.932 -103.583 57.2292 -4195.26 ENERGY: 1763 2550.7907 3604.9628 5589.3792 10.4808 -89887.8625 2003.8309 0.0000 0.0000 0.0000 -76128.4181 0.0000 -76128.4181 -76128.4181 0.0000 -4418.1269 -4441.3112 329585.6008 -4418.1269 -4441.3112 LINE MINIMIZER BRACKET: DX 0.00071664 0.00143328 DU -1.13282 9.46273 DUDX -4134.89 1147.14 11809.2 PRESSURE: 1764 -4518.96 -114.977 -93.4738 -114.977 -4577.64 44.1368 -93.4738 44.1368 -4188.26 GPRESSURE: 1764 -4540.39 -109.01 -95.8849 -114.817 -4588.11 44.0419 -98.8017 46.2318 -4192.56 ENERGY: 1764 2546.0912 3600.0353 5589.4629 10.4936 -89886.6414 2002.6025 0.0000 0.0000 0.0000 -76137.9559 0.0000 -76137.9559 -76137.9559 0.0000 -4428.2843 -4440.3530 329585.6008 -4428.2843 -4440.3530 LINE MINIMIZER BRACKET: DX 0.000565958 0.000150682 DU -1.20788 0.0750616 DUDX -4134.89 34.2469 1147.14 PRESSURE: 1765 -4519.94 -114.741 -93.5805 -114.741 -4578.23 43.6612 -93.5805 43.6612 -4188.36 GPRESSURE: 1765 -4540.55 -109.095 -95.8158 -114.76 -4587.96 43.6417 -98.6418 45.8648 -4192.45 ENERGY: 1765 2546.1478 3599.9474 5589.4720 10.5013 -89886.5918 2002.5848 0.0000 0.0000 0.0000 -76137.9385 0.0000 -76137.9385 -76137.9385 0.0000 -4428.8456 -4440.3192 329585.6008 -4428.8456 -4440.3192 LINE MINIMIZER BRACKET: DX 5.65958e-05 0.000150682 DU -0.0174229 0.0750616 DUDX -383.237 34.2469 1147.14 PRESSURE: 1766 -4519.06 -114.949 -93.4842 -114.949 -4577.71 44.0903 -93.4842 44.0903 -4188.26 GPRESSURE: 1766 -4540.41 -109.016 -95.8777 -114.808 -4588.1 44.0031 -98.7855 46.196 -4192.54 ENERGY: 1766 2546.0961 3600.0263 5589.4638 10.4943 -89886.6400 2002.6006 0.0000 0.0000 0.0000 -76137.9588 0.0000 -76137.9588 -76137.9588 0.0000 -4428.3440 -4440.3539 329585.6008 -4428.3440 -4440.3539 LINE MINIMIZER BRACKET: DX 5.09362e-05 5.65958e-06 DU -0.0203673 0.00294438 DUDX -383.237 -7.57232 34.2469 LINE MINIMIZER REDUCING GRADIENT FROM 9449.24 TO 9.44924 PRESSURE: 1767 -4525.23 -117.784 -95.3639 -117.784 -4584.23 42.8184 -95.3639 42.8184 -4197.87 GPRESSURE: 1767 -4542.04 -111.737 -98.3771 -118.801 -4591.86 44.183 -101.695 45.7315 -4197.4 ENERGY: 1767 2546.5651 3600.7672 5589.2666 10.2318 -89892.2325 2002.8466 0.0000 0.0000 0.0000 -76142.5552 0.0000 -76142.5552 -76142.5552 0.0000 -4435.7776 -4443.7663 329585.6008 -4435.7776 -4443.7663 PRESSURE: 1768 -4533.91 -120.704 -97.1563 -120.704 -4593.18 41.5737 -97.1563 41.5737 -4209.76 GPRESSURE: 1768 -4543.98 -114.566 -100.821 -122.918 -4595.72 44.4015 -104.545 45.3028 -4202.38 ENERGY: 1768 2549.5744 3602.5712 5589.1264 10.0483 -89897.9362 2003.4056 0.0000 0.0000 0.0000 -76143.2103 0.0000 -76143.2103 -76143.2103 0.0000 -4445.6182 -4447.3608 329585.6008 -4445.6182 -4447.3608 PRESSURE: 1769 -4558.43 -126.543 -100.972 -126.543 -4618.82 39.3998 -100.972 39.3998 -4240.44 GPRESSURE: 1769 -4548.4 -120.307 -106.016 -131.214 -4604.21 45.1884 -110.558 44.8272 -4212.72 ENERGY: 1769 2563.2348 3609.3720 5589.0189 9.9233 -89909.7758 2005.5465 0.0000 0.0000 0.0000 -76132.6804 0.0000 -76132.6804 -76132.6804 0.0000 -4472.5620 -4455.1102 329585.6008 -4472.5620 -4455.1102 LINE MINIMIZER BRACKET: DX 0.00070329 0.00140658 DU -0.655148 10.53 DUDX -3851.69 1782.01 13181.6 PRESSURE: 1770 -4530.75 -119.717 -96.591 -119.717 -4589.94 42.0219 -96.591 42.0219 -4205.64 GPRESSURE: 1770 -4543.28 -113.607 -100.039 -121.539 -4594.4 44.3711 -103.631 45.4799 -4200.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2548.3059 3601.8616 5589.1661 10.0998 -89896.0394 2003.1863 0.0000 0.0000 0.0000 -76143.4197 0.0000 -76143.4197 -76143.4197 0.0000 -4442.1091 -4446.1500 329585.6008 -4442.1091 -4446.1500 LINE MINIMIZER BRACKET: DX 0.000472362 0.000230928 DU -0.86447 0.209321 DUDX -3851.69 -72.2141 1782.01 PRESSURE: 1771 -4531.05 -119.817 -96.6602 -119.817 -4590.25 41.9899 -96.6602 41.9899 -4206.06 GPRESSURE: 1771 -4543.35 -113.703 -100.13 -121.677 -4594.53 44.3868 -103.735 45.475 -4200.95 ENERGY: 1771 2548.4204 3601.9274 5589.1619 10.0942 -89896.2329 2003.2067 0.0000 0.0000 0.0000 -76143.4223 0.0000 -76143.4223 -76143.4223 0.0000 -4442.4535 -4446.2754 329585.6008 -4442.4535 -4446.2754 LINE MINIMIZER BRACKET: DX 2.30928e-05 0.000207835 DU -0.00266104 0.211982 DUDX -72.2141 113.036 1782.01 PRESSURE: 1772 -4530.98 -119.796 -96.6396 -119.796 -4590.17 41.9992 -96.6396 41.9992 -4205.96 GPRESSURE: 1772 -4543.33 -113.683 -100.104 -121.648 -4594.49 44.3845 -103.706 45.4778 -4200.91 ENERGY: 1772 2548.3918 3601.9110 5589.1629 10.0956 -89896.1846 2003.2016 0.0000 0.0000 0.0000 -76143.4217 0.0000 -76143.4217 -76143.4217 0.0000 -4442.3675 -4446.2440 329585.6008 -4442.3675 -4446.2440 LINE MINIMIZER BRACKET: DX 5.71764e-06 0.000207835 DU -0.000590681 0.211982 DUDX 67.1621 113.036 1782.01 PRESSURE: 1773 -4531.05 -119.817 -96.6602 -119.817 -4590.25 41.9899 -96.6602 41.9899 -4206.06 GPRESSURE: 1773 -4543.35 -113.703 -100.13 -121.677 -4594.53 44.3868 -103.735 45.475 -4200.95 ENERGY: 1773 2548.4204 3601.9274 5589.1619 10.0942 -89896.2329 2003.2067 0.0000 0.0000 0.0000 -76143.4223 0.0000 -76143.4223 -76143.4223 0.0000 -4442.4535 -4446.2754 329585.6008 -4442.4535 -4446.2754 LINE MINIMIZER REDUCING GRADIENT FROM 8899.56 TO 8.89956 PRESSURE: 1774 -4546 -117.029 -94.2136 -117.029 -4601.21 42.0694 -94.2136 42.0694 -4215.45 GPRESSURE: 1774 -4545.49 -113.364 -95.5007 -123.086 -4597.09 44.8035 -100.689 44.5902 -4204.73 ENERGY: 1774 2550.3902 3602.8102 5588.9833 10.0646 -89902.8527 2003.0634 0.0000 0.0000 0.0000 -76147.5410 0.0000 -76147.5410 -76147.5410 0.0000 -4454.2192 -4449.1022 329585.6008 -4454.2192 -4449.1022 PRESSURE: 1775 -4563.3 -114.296 -91.7349 -114.296 -4614.74 42.0941 -91.7349 42.0941 -4227.29 GPRESSURE: 1775 -4547.86 -113.097 -90.9024 -124.564 -4599.98 45.2419 -97.6738 43.7018 -4208.94 ENERGY: 1775 2555.3018 3604.7341 5588.8800 10.1431 -89909.6055 2003.1841 0.0000 0.0000 0.0000 -76147.3623 0.0000 -76147.3623 -76147.3623 0.0000 -4468.4470 -4452.2608 329585.6008 -4468.4470 -4452.2608 LINE MINIMIZER BRACKET: DX 0.000709529 0.000709529 DU -4.11867 0.178665 DUDX -8899.56 -2794.44 3331.32 PRESSURE: 1776 -4553.66 -115.762 -93.0869 -115.762 -4607.16 42.1607 -93.0869 42.1607 -4220.58 GPRESSURE: 1776 -4546.56 -113.226 -93.3954 -123.748 -4598.44 45.0777 -99.3081 44.2566 -4206.61 ENERGY: 1776 2552.2777 3603.5633 5588.9266 10.0873 -89905.9553 2003.0852 0.0000 0.0000 0.0000 -76148.0153 0.0000 -76148.0153 -76148.0153 0.0000 -4460.4659 -4450.5365 329585.6008 -4460.4659 -4450.5365 LINE MINIMIZER BRACKET: DX 0.000325439 0.00038409 DU -0.474301 0.652966 DUDX -2794.44 12.566 3331.32 PRESSURE: 1777 -4552.86 -115.881 -93.1983 -115.881 -4606.54 42.1446 -93.1983 42.1446 -4220.03 GPRESSURE: 1777 -4546.44 -113.232 -93.6035 -123.673 -4598.3 45.0431 -99.4449 44.2823 -4206.41 ENERGY: 1777 2552.0611 3603.4781 5588.9316 10.0840 -89905.6393 2003.0805 0.0000 0.0000 0.0000 -76148.0041 0.0000 -76148.0041 -76148.0041 0.0000 -4459.8127 -4450.3846 329585.6008 -4459.8127 -4450.3846 LINE MINIMIZER BRACKET: DX 3.25439e-05 0.00038409 DU -0.011203 0.652966 DUDX -268.416 12.566 3331.32 PRESSURE: 1778 -4553.58 -115.775 -93.0977 -115.775 -4607.1 42.1558 -93.0977 42.1558 -4220.53 GPRESSURE: 1778 -4546.55 -113.228 -93.4161 -123.742 -4598.43 45.0708 -99.3212 44.2559 -4206.6 ENERGY: 1778 2552.2557 3603.5547 5588.9271 10.0870 -89905.9280 2003.0847 0.0000 0.0000 0.0000 -76148.0188 0.0000 -76148.0188 -76148.0188 0.0000 -4460.4054 -4450.5262 329585.6008 -4460.4054 -4450.5262 LINE MINIMIZER BRACKET: DX 2.92895e-05 3.25439e-06 DU -0.0147253 0.00352228 DUDX -268.416 -15.5394 12.566 PRESSURE: 1779 -4553.59 -115.774 -93.0961 -115.774 -4607.11 42.1565 -93.0961 42.1565 -4220.54 GPRESSURE: 1779 -4546.55 -113.227 -93.4137 -123.743 -4598.43 45.0717 -99.3192 44.2561 -4206.6 ENERGY: 1779 2552.2579 3603.5555 5588.9270 10.0870 -89905.9305 2003.0847 0.0000 0.0000 0.0000 -76148.0183 0.0000 -76148.0183 -76148.0183 0.0000 -4460.4111 -4450.5270 329585.6008 -4460.4111 -4450.5270 LINE MINIMIZER BRACKET: DX 2.92895e-05 3.25439e-07 DU -0.0147253 0.000551675 DUDX -268.416 -15.5394 -12.7279 PRESSURE: 1780 -4553.58 -115.775 -93.0977 -115.775 -4607.1 42.1558 -93.0977 42.1558 -4220.53 GPRESSURE: 1780 -4546.55 -113.228 -93.4161 -123.742 -4598.43 45.0708 -99.3212 44.2559 -4206.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2552.2557 3603.5547 5588.9271 10.0870 -89905.9280 2003.0847 0.0000 0.0000 0.0000 -76148.0189 0.0000 -76148.0189 -76148.0189 0.0000 -4460.4054 -4450.5262 329585.6008 -4460.4054 -4450.5262 LINE MINIMIZER REDUCING GRADIENT FROM 8233.67 TO 8.23367 PRESSURE: 1781 -4552.5 -114.746 -92.4687 -114.746 -4608.09 43.9184 -92.4687 43.9184 -4218.91 GPRESSURE: 1781 -4544.85 -112.703 -91.6997 -123.415 -4600.02 46.044 -98.0155 44.8828 -4204.95 ENERGY: 1781 2550.8014 3603.0658 5588.8559 10.1667 -89906.1318 2002.7505 0.0000 0.0000 0.0000 -76150.4915 0.0000 -76150.4915 -76150.4915 0.0000 -4459.8319 -4449.9403 329585.6008 -4459.8319 -4449.9403 PRESSURE: 1782 -4551.97 -113.71 -91.8026 -113.71 -4609.53 45.7478 -91.8026 45.7478 -4217.88 GPRESSURE: 1782 -4543.21 -112.167 -89.944 -123.081 -4601.55 47.0946 -96.6763 45.5849 -4203.43 ENERGY: 1782 2550.0336 3602.8235 5588.8005 10.2658 -89906.3389 2002.4714 0.0000 0.0000 0.0000 -76151.9442 0.0000 -76151.9442 -76151.9442 0.0000 -4459.7933 -4449.4011 329585.6008 -4459.7933 -4449.4011 PRESSURE: 1783 -4552.56 -111.602 -90.4376 -111.602 -4614.58 49.4547 -90.4376 49.4547 -4217.47 GPRESSURE: 1783 -4540.14 -111.065 -86.414 -122.365 -4605.23 49.2494 -93.9615 47.0562 -4200.66 ENERGY: 1783 2550.5561 3603.0791 5588.7371 10.5227 -89906.9483 2002.0829 0.0000 0.0000 0.0000 -76151.9703 0.0000 -76151.9703 -76151.9703 0.0000 -4461.5353 -4448.6771 329585.6008 -4461.5353 -4448.6771 PRESSURE: 1784 -4560.5 -107.619 -87.8663 -107.619 -4631.69 56.7229 -87.8663 56.7229 -4222.71 GPRESSURE: 1784 -4534.98 -109.094 -79.5322 -121.144 -4613.38 53.4677 -88.7185 49.9204 -4195.61 ENERGY: 1784 2559.8309 3606.5543 5588.8028 11.2775 -89908.4098 2002.0168 0.0000 0.0000 0.0000 -76139.9275 0.0000 -76139.9275 -76139.9275 0.0000 -4471.6339 -4447.9891 329585.6008 -4471.6339 -4447.9891 LINE MINIMIZER BRACKET: DX 0.00072984 0.00145968 DU -0.0261211 12.0428 DUDX -2740.42 2766.76 13834.2 PRESSURE: 1785 -4551.99 -112.641 -91.1095 -112.641 -4611.85 47.633 -91.1095 47.633 -4217.41 GPRESSURE: 1785 -4541.62 -111.608 -88.1544 -122.718 -4603.44 48.1935 -95.296 46.3327 -4202.01 ENERGY: 1785 2549.9553 3602.8295 5588.7604 10.3860 -89906.6545 2002.2460 0.0000 0.0000 0.0000 -76152.4771 0.0000 -76152.4771 -76152.4771 0.0000 -4460.4192 -4449.0224 329585.6008 -4460.4192 -4449.0224 LINE MINIMIZER BRACKET: DX 0.00036958 0.00036026 DU -0.532946 0.506825 DUDX -2740.42 46.1597 2766.76 PRESSURE: 1786 -4551.98 -112.758 -91.158 -112.758 -4611.59 47.4307 -91.158 47.4307 -4217.45 GPRESSURE: 1786 -4541.79 -111.673 -88.313 -122.763 -4603.24 48.0699 -95.4131 46.2438 -4202.16 ENERGY: 1786 2549.9314 3602.8176 5588.7637 10.3731 -89906.6296 2002.2660 0.0000 0.0000 0.0000 -76152.4778 0.0000 -76152.4778 -76152.4778 0.0000 -4460.3400 -4449.0658 329585.6008 -4460.3400 -4449.0658 LINE MINIMIZER BRACKET: DX 0.000332622 3.6958e-05 DU -0.533605 0.000659569 DUDX -2740.42 -232.679 46.1597 PRESSURE: 1787 -4552 -112.706 -91.1304 -112.706 -4611.7 47.5308 -91.1304 47.5308 -4217.44 GPRESSURE: 1787 -4541.73 -111.645 -88.2348 -122.744 -4603.32 48.1334 -95.3529 46.2909 -4202.1 ENERGY: 1787 2549.9416 3602.8228 5588.7622 10.3791 -89906.6444 2002.2566 0.0000 0.0000 0.0000 -76152.4820 0.0000 -76152.4820 -76152.4820 0.0000 -4460.3799 -4449.0497 329585.6008 -4460.3799 -4449.0497 LINE MINIMIZER BRACKET: DX 1.71626e-05 1.97954e-05 DU -0.00424448 0.00490405 DUDX -232.679 -103.204 46.1597 PRESSURE: 1788 -4552 -112.696 -91.1261 -112.696 -4611.72 47.5454 -91.1261 47.5454 -4217.44 GPRESSURE: 1788 -4541.72 -111.639 -88.2218 -122.739 -4603.34 48.1418 -95.3431 46.2965 -4202.09 ENERGY: 1788 2549.9435 3602.8238 5588.7619 10.3801 -89906.6466 2002.2551 0.0000 0.0000 0.0000 -76152.4822 0.0000 -76152.4822 -76152.4822 0.0000 -4460.3864 -4449.0465 329585.6008 -4460.3864 -4449.0465 LINE MINIMIZER BRACKET: DX 2.9107e-06 1.68847e-05 DU -0.000169619 0.00507367 DUDX -103.204 -81.2392 46.1597 PRESSURE: 1789 -4552.01 -112.687 -91.1223 -112.687 -4611.74 47.5522 -91.1223 47.5522 -4217.44 GPRESSURE: 1789 -4541.71 -111.633 -88.2126 -122.734 -4603.36 48.1449 -95.3361 46.2977 -4202.08 ENERGY: 1789 2549.9447 3602.8243 5588.7617 10.3807 -89906.6528 2002.2541 0.0000 0.0000 0.0000 -76152.4872 0.0000 -76152.4872 -76152.4872 0.0000 -4460.3962 -4449.0504 329585.6008 -4460.3962 -4449.0504 LINE MINIMIZER BRACKET: DX 1.79669e-06 1.5088e-05 DU -0.00494558 0.0100192 DUDX -81.2392 -67.6292 46.1597 PRESSURE: 1790 -4552 -112.686 -91.1206 -112.686 -4611.76 47.562 -91.1206 47.562 -4217.43 GPRESSURE: 1790 -4541.7 -111.634 -88.2063 -122.736 -4603.37 48.1517 -95.3316 46.303 -4202.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2549.9457 3602.8248 5588.7616 10.3813 -89906.6511 2002.2533 0.0000 0.0000 0.0000 -76152.4844 0.0000 -76152.4844 -76152.4844 0.0000 -4460.3963 -4449.0454 329585.6008 -4460.3963 -4449.0454 LINE MINIMIZER BRACKET: DX 1.79669e-06 1.5088e-06 DU -0.00494558 0.00277773 DUDX -81.2392 -67.6292 -56.2468 PRESSURE: 1791 -4552.01 -112.687 -91.1223 -112.687 -4611.74 47.5522 -91.1223 47.5522 -4217.44 GPRESSURE: 1791 -4541.71 -111.633 -88.2127 -122.734 -4603.36 48.1449 -95.3361 46.2977 -4202.08 ENERGY: 1791 2549.9447 3602.8243 5588.7617 10.3807 -89906.6528 2002.2541 0.0000 0.0000 0.0000 -76152.4872 0.0000 -76152.4872 -76152.4872 0.0000 -4460.3962 -4449.0504 329585.6008 -4460.3962 -4449.0504 LINE MINIMIZER REDUCING GRADIENT FROM 8332.27 TO 8.33227 PRESSURE: 1792 -4547.87 -114.294 -95.8078 -114.294 -4600.61 44.6814 -95.8078 44.6814 -4201.54 GPRESSURE: 1792 -4542.26 -111.404 -91.4519 -122.202 -4598.66 43.7213 -98.2624 42.3797 -4194.47 ENERGY: 1792 2546.9209 3601.2230 5588.5633 10.5872 -89905.1975 2001.3262 0.0000 0.0000 0.0000 -76156.5768 0.0000 -76156.5768 -76156.5768 0.0000 -4450.0085 -4445.1319 329585.6008 -4450.0085 -4445.1319 PRESSURE: 1793 -4546.02 -116.103 -100.416 -116.103 -4591.87 41.7788 -100.416 41.7788 -4187.63 GPRESSURE: 1793 -4543.2 -111.364 -94.6257 -121.857 -4594.32 39.2795 -101.134 38.4427 -4187.02 ENERGY: 1793 2546.5399 3600.4877 5588.4149 10.8749 -89903.8558 2000.6226 0.0000 0.0000 0.0000 -76156.9160 0.0000 -76156.9160 -76156.9160 0.0000 -4441.8410 -4441.5113 329585.6008 -4441.8410 -4441.5113 PRESSURE: 1794 -4548.68 -119.944 -109.592 -119.944 -4581.58 36.1091 -109.592 36.1091 -4165.64 GPRESSURE: 1794 -4545.69 -111.484 -100.999 -121.339 -4586.7 30.592 -106.886 30.7609 -4172.49 ENERGY: 1794 2553.7200 3601.6173 5588.2666 11.6969 -89901.3652 1999.9169 0.0000 0.0000 0.0000 -76146.1474 0.0000 -76146.1474 -76146.1474 0.0000 -4431.9675 -4434.9627 329585.6008 -4431.9675 -4434.9627 LINE MINIMIZER BRACKET: DX 0.000714529 0.00142906 DU -0.339186 10.7685 DUDX -3051.4 2243.3 12889.6 PRESSURE: 1795 -4546.46 -115.342 -98.4901 -115.342 -4595.19 42.9576 -98.4901 42.9576 -4193.12 GPRESSURE: 1795 -4542.73 -111.366 -93.2896 -121.987 -4596.06 41.095 -99.9235 40.0464 -4190.06 ENERGY: 1795 2546.3767 3600.6861 5588.4701 10.7463 -89904.3800 2000.8853 0.0000 0.0000 0.0000 -76157.2155 0.0000 -76157.2155 -76157.2155 0.0000 -4444.9244 -4442.9514 329585.6008 -4444.9244 -4442.9514 LINE MINIMIZER BRACKET: DX 0.000419661 0.000294868 DU -0.638691 0.299505 DUDX -3051.4 56.4812 2243.3 PRESSURE: 1796 -4546.55 -115.257 -98.2046 -115.257 -4595.67 43.1308 -98.2046 43.1308 -4193.92 GPRESSURE: 1796 -4542.66 -111.388 -93.0868 -122.027 -4596.29 41.3584 -99.7401 40.2802 -4190.48 ENERGY: 1796 2546.3901 3600.7264 5588.4787 10.7291 -89904.4415 2000.9259 0.0000 0.0000 0.0000 -76157.1914 0.0000 -76157.1914 -76157.1914 0.0000 -4445.3767 -4443.1431 329585.6008 -4445.3767 -4443.1431 LINE MINIMIZER BRACKET: DX 4.19661e-05 0.000294868 DU -0.024084 0.299505 DUDX -254.517 56.4812 2243.3 PRESSURE: 1797 -4546.47 -115.335 -98.4571 -115.335 -4595.24 42.9741 -98.4571 42.9741 -4193.19 GPRESSURE: 1797 -4542.72 -111.368 -93.2647 -121.992 -4596.09 41.1207 -99.9012 40.0696 -4190.1 ENERGY: 1797 2546.3776 3600.6900 5588.4710 10.7446 -89904.3848 2000.8894 0.0000 0.0000 0.0000 -76157.2123 0.0000 -76157.2123 -76157.2123 0.0000 -4444.9677 -4442.9688 329585.6008 -4444.9677 -4442.9688 LINE MINIMIZER BRACKET: DX 4.19661e-06 0.000294868 DU -0.00319398 0.299505 DUDX 25.4024 56.4812 2243.3 PRESSURE: 1798 -4546.46 -115.342 -98.4901 -115.342 -4595.19 42.9576 -98.4901 42.9576 -4193.12 GPRESSURE: 1798 -4542.73 -111.366 -93.2896 -121.987 -4596.06 41.095 -99.9235 40.0464 -4190.06 ENERGY: 1798 2546.3767 3600.6861 5588.4701 10.7463 -89904.3800 2000.8853 0.0000 0.0000 0.0000 -76157.2155 0.0000 -76157.2155 -76157.2155 0.0000 -4444.9244 -4442.9514 329585.6008 -4444.9244 -4442.9514 LINE MINIMIZER REDUCING GRADIENT FROM 8873.26 TO 8.87326 PRESSURE: 1799 -4552.03 -119.192 -94.8853 -119.192 -4600.31 44.2374 -94.8853 44.2374 -4192.99 GPRESSURE: 1799 -4546.69 -114.477 -89.708 -123.335 -4599.97 42.7209 -96.3983 42.0329 -4192.98 ENERGY: 1799 2547.3061 3600.1747 5588.2505 10.8765 -89908.2250 2000.2821 0.0000 0.0000 0.0000 -76161.3352 0.0000 -76161.3352 -76161.3352 0.0000 -4448.4435 -4446.5438 329585.6008 -4448.4435 -4446.5438 PRESSURE: 1800 -4559.85 -123.11 -91.2892 -123.11 -4607.87 45.6607 -91.2892 45.6607 -4194.99 GPRESSURE: 1800 -4550.82 -117.659 -86.1523 -124.752 -4604.12 44.5271 -92.8838 44.2018 -4196.02 TIMING: 1800 CPU: 18.8148, 0.0101311/step Wall: 18.8148, 0.0101311/step, 0.00619122 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 2550.9453 3600.5443 5588.1002 11.1310 -89912.0788 1999.9098 0.0000 0.0000 0.0000 -76161.4483 0.0000 -76161.4483 -76161.4483 0.0000 -4454.2359 -4450.3178 329585.6008 -4454.2359 -4450.3178 PRESSURE: 1801 -4582.57 -130.883 -84.0338 -130.883 -4630.33 48.3058 -84.0338 48.3058 -4205.65 GPRESSURE: 1801 -4559.85 -123.936 -78.986 -127.511 -4613.17 48.0163 -85.8392 48.4293 -4202.79 ENERGY: 1801 2566.3515 3603.9295 5588.0041 12.0133 -89920.0176 1999.8923 0.0000 0.0000 0.0000 -76149.8269 0.0000 -76149.8269 -76149.8269 0.0000 -4472.8505 -4458.6052 329585.6008 -4472.8505 -4458.6052 LINE MINIMIZER BRACKET: DX 0.000677987 0.00135597 DU -0.113131 11.6214 DUDX -3094.04 2692.54 14310.6 PRESSURE: 1802 -4555.82 -121.27 -92.9971 -121.27 -4604 44.9792 -92.9971 44.9792 -4193.82 GPRESSURE: 1802 -4548.79 -116.164 -87.8403 -124.091 -4602.13 43.6626 -94.5538 43.1663 -4194.61 ENERGY: 1802 2548.8944 3600.2605 5588.1624 10.9957 -89910.2536 2000.0558 0.0000 0.0000 0.0000 -76161.8849 0.0000 -76161.8849 -76161.8849 0.0000 -4451.2147 -4448.5080 329585.6008 -4451.2147 -4448.5080 LINE MINIMIZER BRACKET: DX 0.000358776 0.000319211 DU -0.549677 0.436546 DUDX -3094.04 -33.414 2692.54 PRESSURE: 1803 -4556.23 -121.451 -92.8184 -121.451 -4604.35 45.06 -92.8184 45.06 -4193.91 GPRESSURE: 1803 -4549.02 -116.31 -87.6629 -124.153 -4602.31 43.7611 -94.3809 43.2811 -4194.74 ENERGY: 1803 2549.0725 3600.2801 5588.1555 11.0080 -89910.4389 2000.0388 0.0000 0.0000 0.0000 -76161.8840 0.0000 -76161.8840 -76161.8840 0.0000 -4451.4975 -4448.6902 329585.6008 -4451.4975 -4448.6902 LINE MINIMIZER BRACKET: DX 0.000358776 3.19211e-05 DU -0.549677 0.000813798 DUDX -3094.04 -33.414 239.124 PRESSURE: 1804 -4555.95 -121.324 -92.9449 -121.324 -4604.1 44.9969 -92.9449 44.9969 -4193.83 GPRESSURE: 1804 -4548.86 -116.207 -87.7884 -124.111 -4602.18 43.6851 -94.5028 43.1937 -4194.63 ENERGY: 1804 2548.9443 3600.2658 5588.1604 10.9991 -89910.3059 2000.0509 0.0000 0.0000 0.0000 -76161.8853 0.0000 -76161.8853 -76161.8853 0.0000 -4451.2941 -4448.5589 329585.6008 -4451.2941 -4448.5589 LINE MINIMIZER BRACKET: DX 9.0532e-06 2.28679e-05 DU -0.000410933 0.00122473 DUDX -33.414 43.8428 239.124 PRESSURE: 1805 -4555.92 -121.314 -92.9587 -121.314 -4604.07 44.9944 -92.9587 44.9944 -4193.82 GPRESSURE: 1805 -4548.85 -116.2 -87.8021 -124.11 -4602.17 43.6815 -94.5163 43.189 -4194.62 ENERGY: 1805 2548.9320 3600.2645 5588.1609 10.9983 -89910.2910 2000.0521 0.0000 0.0000 0.0000 -76161.8833 0.0000 -76161.8833 -76161.8833 0.0000 -4451.2722 -4448.5441 329585.6008 -4451.2722 -4448.5441 LINE MINIMIZER BRACKET: DX 2.22404e-06 2.28679e-05 DU -0.00201832 0.00122473 DUDX 24.8599 43.8428 239.124 PRESSURE: 1806 -4555.95 -121.324 -92.9449 -121.324 -4604.1 44.9969 -92.9449 44.9969 -4193.83 GPRESSURE: 1806 -4548.86 -116.207 -87.7884 -124.111 -4602.18 43.6851 -94.5028 43.1937 -4194.63 ENERGY: 1806 2548.9443 3600.2658 5588.1604 10.9991 -89910.3059 2000.0509 0.0000 0.0000 0.0000 -76161.8853 0.0000 -76161.8853 -76161.8853 0.0000 -4451.2941 -4448.5589 329585.6008 -4451.2941 -4448.5589 LINE MINIMIZER REDUCING GRADIENT FROM 8145.02 TO 8.14502 PRESSURE: 1807 -4560.89 -115.951 -91.8382 -115.951 -4612.66 43.645 -91.8382 43.645 -4201.87 GPRESSURE: 1807 -4549.34 -112.882 -87.074 -118.377 -4603.71 43.1728 -93.9644 42.8489 -4193.22 ENERGY: 1807 2551.0180 3600.8057 5588.0457 10.9267 -89916.1649 1999.4572 0.0000 0.0000 0.0000 -76165.9115 0.0000 -76165.9115 -76165.9115 0.0000 -4458.4735 -4448.7539 329585.6008 -4458.4735 -4448.7539 PRESSURE: 1808 -4567.82 -110.581 -90.6852 -110.581 -4623.24 42.1479 -90.6852 42.1479 -4211.86 GPRESSURE: 1808 -4549.83 -109.479 -86.3497 -112.583 -4605.24 42.5667 -93.4402 42.4017 -4191.92 ENERGY: 1808 2555.3605 3602.2096 5587.9786 10.9178 -89921.9858 1999.0865 0.0000 0.0000 0.0000 -76166.4328 0.0000 -76166.4328 -76166.4328 0.0000 -4467.6406 -4448.9973 329585.6008 -4467.6406 -4448.9973 PRESSURE: 1809 -4588.18 -100.367 -88.1463 -100.367 -4651.36 39.0115 -88.1463 39.0115 -4238.26 GPRESSURE: 1809 -4551.43 -102.974 -84.8065 -101.304 -4609.19 41.3316 -92.2987 41.4986 -4190.28 ENERGY: 1809 2570.8744 3607.6114 5587.9882 11.0950 -89934.1018 1999.0454 0.0000 0.0000 0.0000 -76157.4874 0.0000 -76157.4874 -76157.4874 0.0000 -4492.5999 -4450.2977 329585.6008 -4492.5999 -4450.2977 LINE MINIMIZER BRACKET: DX 0.000699566 0.00139913 DU -0.521316 8.94545 DUDX -3323.89 1514.65 11266 PRESSURE: 1810 -4565.25 -112.363 -91.0853 -112.363 -4619.43 42.6624 -91.0853 42.6624 -4208.26 GPRESSURE: 1810 -4549.64 -110.609 -86.5999 -114.516 -4604.69 42.7759 -93.6244 42.5575 -4192.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2553.6522 3601.6429 5587.9958 10.9137 -89920.0131 1999.1854 0.0000 0.0000 0.0000 -76166.6231 0.0000 -76166.6231 -76166.6231 0.0000 -4464.3167 -4448.8819 329585.6008 -4464.3167 -4448.8819 LINE MINIMIZER BRACKET: DX 0.000465126 0.00023444 DU -0.711648 0.190332 DUDX -3323.89 -109.04 1514.65 PRESSURE: 1811 -4565.49 -112.179 -91.0404 -112.179 -4619.78 42.613 -91.0404 42.613 -4208.6 GPRESSURE: 1811 -4549.64 -110.49 -86.5705 -114.316 -4604.73 42.7566 -93.6011 42.5419 -4192.26 ENERGY: 1811 2553.8116 3601.6952 5587.9938 10.9137 -89920.1954 1999.1744 0.0000 0.0000 0.0000 -76166.6068 0.0000 -76166.6068 -76166.6068 0.0000 -4464.6213 -4448.8751 329585.6008 -4464.6213 -4448.8751 LINE MINIMIZER BRACKET: DX 0.000465126 2.3444e-05 DU -0.711648 0.0163744 DUDX -3323.89 -109.04 53.1969 PRESSURE: 1812 -4565.28 -112.343 -91.0803 -112.343 -4619.46 42.6597 -91.0803 42.6597 -4208.3 GPRESSURE: 1812 -4549.64 -110.595 -86.5967 -114.494 -4604.69 42.7756 -93.6218 42.5581 -4192.31 ENERGY: 1812 2553.6680 3601.6480 5587.9956 10.9137 -89920.0305 1999.1843 0.0000 0.0000 0.0000 -76166.6209 0.0000 -76166.6209 -76166.6209 0.0000 -4464.3462 -4448.8802 329585.6008 -4464.3462 -4448.8802 LINE MINIMIZER BRACKET: DX 0.000465126 2.3444e-06 DU -0.711648 0.00223591 DUDX -3323.89 -109.04 -92.7981 PRESSURE: 1813 -4565.25 -112.363 -91.0853 -112.363 -4619.43 42.6624 -91.0853 42.6624 -4208.26 GPRESSURE: 1813 -4549.64 -110.609 -86.5999 -114.516 -4604.69 42.7758 -93.6244 42.5575 -4192.31 ENERGY: 1813 2553.6522 3601.6429 5587.9958 10.9137 -89920.0131 1999.1854 0.0000 0.0000 0.0000 -76166.6231 0.0000 -76166.6231 -76166.6231 0.0000 -4464.3167 -4448.8819 329585.6008 -4464.3167 -4448.8819 LINE MINIMIZER REDUCING GRADIENT FROM 8402.14 TO 8.40214 PRESSURE: 1814 -4562.32 -116.39 -95.2395 -116.39 -4613.57 44.6124 -95.2395 44.6124 -4202.05 GPRESSURE: 1814 -4551.79 -115.269 -91.0092 -117.796 -4604.55 44.7573 -98.0425 45.51 -4188.87 ENERGY: 1814 2552.3081 3601.3732 5587.9569 10.6583 -89921.2525 1998.4080 0.0000 0.0000 0.0000 -76170.5480 0.0000 -76170.5480 -76170.5480 0.0000 -4459.3121 -4448.4038 329585.6008 -4459.3121 -4448.4038 PRESSURE: 1815 -4561.53 -120.451 -99.3587 -120.451 -4610.05 46.6184 -99.3587 46.6184 -4198 GPRESSURE: 1815 -4554.19 -119.924 -95.4005 -121.073 -4604.73 46.8344 -102.426 48.5598 -4185.79 ENERGY: 1815 2553.4024 3601.9596 5587.9699 10.4653 -89922.6346 1997.8484 0.0000 0.0000 0.0000 -76170.9890 0.0000 -76170.9890 -76170.9890 0.0000 -4456.5273 -4448.2355 329585.6008 -4456.5273 -4448.2355 PRESSURE: 1816 -4566.45 -128.532 -107.199 -128.532 -4609.54 50.2724 -107.199 50.2724 -4196.12 GPRESSURE: 1816 -4559.72 -129.072 -103.845 -127.471 -4605.54 50.7472 -110.832 54.4039 -4180.43 ENERGY: 1816 2562.9242 3605.7019 5588.1525 10.2636 -89925.6431 1997.4138 0.0000 0.0000 0.0000 -76161.1871 0.0000 -76161.1871 -76161.1871 0.0000 -4457.3717 -4448.5663 329585.6008 -4457.3717 -4448.5663 LINE MINIMIZER BRACKET: DX 0.00068339 0.00136678 DU -0.441037 9.80193 DUDX -3233.1 1950.25 12376.2 PRESSURE: 1817 -4561.58 -118.938 -97.8204 -118.938 -4611.17 45.8705 -97.8204 45.8705 -4199.28 GPRESSURE: 1817 -4553.27 -118.192 -93.758 -119.857 -4604.7 46.0586 -100.788 47.4132 -4186.91 ENERGY: 1817 2552.7051 3601.6389 5587.9589 10.5305 -89922.1224 1998.0326 0.0000 0.0000 0.0000 -76171.2563 0.0000 -76171.2563 -76171.2563 0.0000 -4457.3415 -4448.2911 329585.6008 -4457.3415 -4448.2911 LINE MINIMIZER BRACKET: DX 0.000426653 0.000256737 DU -0.708311 0.267274 DUDX -3233.1 0.929008 1950.25 LINE MINIMIZER REDUCING GRADIENT FROM 9141.08 TO 9.14108 PRESSURE: 1818 -4549.14 -116.849 -96.1449 -116.849 -4600.81 40.4399 -96.1449 40.4399 -4195.92 GPRESSURE: 1818 -4550.66 -114.966 -92.9512 -117.218 -4606.38 41.0994 -99.7102 43.624 -4195.43 ENERGY: 1818 2548.9585 3600.9410 5587.8842 10.3839 -89921.1075 1997.6032 0.0000 0.0000 0.0000 -76175.3368 0.0000 -76175.3368 -76175.3368 0.0000 -4448.6252 -4450.8275 329585.6008 -4448.6252 -4450.8275 PRESSURE: 1819 -4538.9 -114.651 -94.3839 -114.651 -4593.11 34.8721 -94.3839 34.8721 -4194.64 GPRESSURE: 1819 -4548.15 -111.625 -92.0711 -114.479 -4608.46 36.0465 -98.5599 39.7378 -4204.06 ENERGY: 1819 2547.5515 3601.0995 5587.8806 10.3455 -89920.2153 1997.4525 0.0000 0.0000 0.0000 -76175.8858 0.0000 -76175.8858 -76175.8858 0.0000 -4442.2150 -4453.5563 329585.6008 -4442.2150 -4453.5563 PRESSURE: 1820 -4525.43 -110.226 -90.6029 -110.226 -4584.75 24.0882 -90.6029 24.0882 -4198.52 GPRESSURE: 1820 -4543.85 -104.906 -90.09 -108.972 -4612.89 26.3842 -96.0307 32.4203 -4221.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2551.7569 3603.9950 5588.0872 10.5887 -89918.7623 1998.0276 0.0000 0.0000 0.0000 -76166.3069 0.0000 -76166.3069 -76166.3069 0.0000 -4436.2318 -4459.5267 329585.6008 -4436.2318 -4459.5267 LINE MINIMIZER BRACKET: DX 0.000642998 0.001286 DU -0.548933 9.57885 DUDX -3635.11 1882.68 12978.8 PRESSURE: 1821 -4542.16 -115.416 -94.9726 -115.416 -4595.53 36.7923 -94.9726 36.7923 -4194.86 GPRESSURE: 1821 -4548.99 -112.783 -92.3565 -115.432 -4607.77 37.7864 -98.9347 41.074 -4201.09 ENERGY: 1821 2547.7716 3600.9482 5587.8738 10.3466 -89920.5264 1997.4723 0.0000 0.0000 0.0000 -76176.1140 0.0000 -76176.1140 -76176.1140 0.0000 -4444.1816 -4452.6172 329585.6008 -4444.1816 -4452.6172 LINE MINIMIZER BRACKET: DX 0.000421801 0.000221197 DU -0.777133 0.2282 DUDX -3635.11 -17.8281 1882.68 PRESSURE: 1822 -4541.82 -115.343 -94.923 -115.343 -4595.29 36.5965 -94.923 36.5965 -4194.84 GPRESSURE: 1822 -4548.91 -112.67 -92.3372 -115.34 -4607.85 37.6092 -98.9065 40.9369 -4201.4 ENERGY: 1822 2547.7371 3600.9587 5587.8741 10.3459 -89920.5032 1997.4688 0.0000 0.0000 0.0000 -76176.1186 0.0000 -76176.1186 -76176.1186 0.0000 -4443.9828 -4452.7202 329585.6008 -4443.9828 -4452.7202 LINE MINIMIZER BRACKET: DX 2.21197e-05 0.000199077 DU -0.00460269 0.232803 DUDX -17.8281 172.13 1882.68 PRESSURE: 1823 -4541.9 -115.36 -94.9352 -115.36 -4595.35 36.646 -94.9352 36.646 -4194.85 GPRESSURE: 1823 -4548.93 -112.697 -92.3424 -115.362 -4607.85 37.6545 -98.9138 40.973 -4201.34 ENERGY: 1823 2547.7447 3600.9563 5587.8740 10.3460 -89920.5152 1997.4695 0.0000 0.0000 0.0000 -76176.1247 0.0000 -76176.1247 -76176.1247 0.0000 -4444.0355 -4452.7047 329585.6008 -4444.0355 -4452.7047 LINE MINIMIZER BRACKET: DX 1.71126e-05 5.00703e-06 DU -0.0107445 0.00614184 DUDX -17.8281 129.173 172.13 PRESSURE: 1824 -4541.93 -115.368 -94.9388 -115.368 -4595.37 36.662 -94.9388 36.662 -4194.84 GPRESSURE: 1824 -4548.95 -112.708 -92.3435 -115.371 -4607.84 37.6695 -98.9156 40.9847 -4201.3 ENERGY: 1824 2547.7473 3600.9554 5587.8740 10.3461 -89920.5149 1997.4698 0.0000 0.0000 0.0000 -76176.1223 0.0000 -76176.1223 -76176.1223 0.0000 -4444.0483 -4452.6941 329585.6008 -4444.0483 -4452.6941 LINE MINIMIZER BRACKET: DX 1.71126e-06 5.00703e-06 DU -0.00244115 0.00614184 DUDX 114.464 129.173 172.13 PRESSURE: 1825 -4541.9 -115.36 -94.9352 -115.36 -4595.35 36.646 -94.9352 36.646 -4194.85 GPRESSURE: 1825 -4548.93 -112.697 -92.3424 -115.362 -4607.85 37.6545 -98.9138 40.9731 -4201.34 ENERGY: 1825 2547.7447 3600.9563 5587.8740 10.3460 -89920.5152 1997.4695 0.0000 0.0000 0.0000 -76176.1247 0.0000 -76176.1247 -76176.1247 0.0000 -4444.0355 -4452.7047 329585.6008 -4444.0355 -4452.7047 LINE MINIMIZER REDUCING GRADIENT FROM 7819.17 TO 7.81917 PRESSURE: 1826 -4548.66 -116.307 -91.1055 -116.307 -4601.95 36.834 -91.1055 36.834 -4200.32 GPRESSURE: 1826 -4554.73 -113.24 -88.5386 -118.084 -4611.42 37.0442 -95.0719 40.1434 -4204.95 ENERGY: 1826 2547.8674 3601.4326 5587.6691 10.3851 -89924.4224 1997.0603 0.0000 0.0000 0.0000 -76180.0078 0.0000 -76180.0078 -76180.0078 0.0000 -4450.3108 -4457.0324 329585.6008 -4450.3108 -4457.0324 PRESSURE: 1827 -4557.38 -117.225 -87.1942 -117.225 -4610.82 37.0583 -87.1942 37.0583 -4207.56 GPRESSURE: 1827 -4560.64 -113.717 -84.6817 -120.742 -4615.38 36.5269 -91.1831 39.4109 -4208.64 ENERGY: 1827 2549.8976 3602.6175 5587.4998 10.4623 -89928.4702 1996.8775 0.0000 0.0000 0.0000 -76181.1154 0.0000 -76181.1154 -76181.1154 0.0000 -4458.5851 -4461.5546 329585.6008 -4458.5851 -4461.5546 PRESSURE: 1828 -4580.69 -119.379 -79.2142 -119.379 -4634.64 37.3917 -79.2142 37.3917 -4227.32 GPRESSURE: 1828 -4572.78 -114.861 -76.8826 -126.249 -4623.71 35.5449 -83.3597 38.0102 -4216.24 ENERGY: 1828 2559.6972 3607.1138 5587.2683 10.7306 -89936.8058 1997.2245 0.0000 0.0000 0.0000 -76174.7715 0.0000 -76174.7715 -76174.7715 0.0000 -4480.8864 -4470.9099 329585.6008 -4480.8864 -4470.9099 LINE MINIMIZER BRACKET: DX 0.00068265 0.0013653 DU -1.10758 6.34392 DUDX -3687.8 457.9 8809.67 PRESSURE: 1829 -4556.3 -117.1 -87.6257 -117.1 -4609.72 37.0407 -87.6257 37.0407 -4206.68 GPRESSURE: 1829 -4559.96 -113.641 -85.1052 -120.427 -4614.92 36.5872 -91.6087 39.4954 -4208.24 ENERGY: 1829 2549.5806 3602.4524 5587.5167 10.4520 -89928.0107 1996.8863 0.0000 0.0000 0.0000 -76181.1227 0.0000 -76181.1227 -76181.1227 0.0000 -4457.5684 -4461.0403 329585.6008 -4457.5684 -4461.0403 LINE MINIMIZER BRACKET: DX 0.000607522 7.51272e-05 DU -1.11484 0.00725793 DUDX -3687.8 0.768189 457.9 LINE MINIMIZER REDUCING GRADIENT FROM 8648.59 TO 8.64859 PRESSURE: 1830 -4565.11 -116.641 -90.8921 -116.641 -4623.46 37.3292 -90.8921 37.3292 -4213.76 GPRESSURE: 1830 -4560.29 -113.866 -89.1566 -120.765 -4617.94 36.1544 -94.8547 38.3965 -4205.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2551.1322 3603.1795 5587.2787 10.4097 -89933.5275 1996.4920 0.0000 0.0000 0.0000 -76185.0354 0.0000 -76185.0354 -76185.0354 0.0000 -4467.4440 -4461.2333 329585.6008 -4467.4440 -4461.2333 PRESSURE: 1831 -4576.05 -116.173 -94.2279 -116.173 -4639.61 37.5933 -94.2279 37.5933 -4222.77 GPRESSURE: 1831 -4560.86 -114.064 -93.2477 -121.069 -4621.3 35.7468 -98.1559 37.3254 -4202.86 ENERGY: 1831 2555.0184 3604.6170 5587.0844 10.4126 -89939.1723 1996.3198 0.0000 0.0000 0.0000 -76185.7201 0.0000 -76185.7201 -76185.7201 0.0000 -4479.4763 -4461.6741 329585.6008 -4479.4763 -4461.6741 PRESSURE: 1832 -4604.08 -115.297 -101.004 -115.297 -4678.85 37.8621 -101.004 37.8621 -4246.36 GPRESSURE: 1832 -4562.53 -114.459 -101.483 -121.681 -4628.74 34.8376 -104.809 35.0596 -4197.85 ENERGY: 1832 2569.8090 3609.6223 5586.8274 10.5527 -89950.6652 1996.6793 0.0000 0.0000 0.0000 -76177.1745 0.0000 -76177.1745 -76177.1745 0.0000 -4509.7651 -4463.0407 329585.6008 -4509.7651 -4463.0407 LINE MINIMIZER BRACKET: DX 0.000643256 0.00128651 DU -0.68478 8.54567 DUDX -3585.71 1493.12 11719.6 PRESSURE: 1833 -4572.66 -116.327 -93.2499 -116.327 -4634.64 37.4822 -93.2499 37.4822 -4219.89 GPRESSURE: 1833 -4560.69 -114.03 -92.0511 -121.001 -4620.28 35.825 -97.1933 37.5979 -4203.55 ENERGY: 1833 2553.6427 3604.1240 5587.1366 10.4071 -89937.5005 1996.3466 0.0000 0.0000 0.0000 -76185.8436 0.0000 -76185.8436 -76185.8436 0.0000 -4475.7290 -4461.5085 329585.6008 -4475.7290 -4461.5085 LINE MINIMIZER BRACKET: DX 0.000455496 0.00018776 DU -0.808199 0.123419 DUDX -3585.71 8.91917 1493.12 PRESSURE: 1834 -4571.88 -116.37 -93.0097 -116.37 -4633.47 37.4555 -93.0097 37.4555 -4219.23 GPRESSURE: 1834 -4560.67 -114.026 -91.7574 -120.989 -4620.03 35.8456 -96.9565 37.666 -4203.74 ENERGY: 1834 2553.3389 3604.0135 5587.1498 10.4063 -89937.1062 1996.3560 0.0000 0.0000 0.0000 -76185.8415 0.0000 -76185.8415 -76185.8415 0.0000 -4474.8588 -4461.4826 329585.6008 -4474.8588 -4461.4826 LINE MINIMIZER BRACKET: DX 4.55496e-05 0.00018776 DU -0.00204589 0.123419 DUDX -350.924 8.91917 1493.12 PRESSURE: 1835 -4572.57 -116.335 -93.2246 -116.335 -4634.52 37.4828 -93.2246 37.4828 -4219.82 GPRESSURE: 1835 -4560.69 -114.033 -92.0204 -121.003 -4620.25 35.8303 -97.1688 37.6082 -4203.57 ENERGY: 1835 2553.6118 3604.1128 5587.1379 10.4070 -89937.4578 1996.3475 0.0000 0.0000 0.0000 -76185.8408 0.0000 -76185.8408 -76185.8408 0.0000 -4475.6376 -4461.5022 329585.6008 -4475.6376 -4461.5022 LINE MINIMIZER BRACKET: DX 4.55496e-06 0.00018776 DU -0.00275408 0.123419 DUDX -27.0857 8.91917 1493.12 PRESSURE: 1836 -4572.65 -116.327 -93.2461 -116.327 -4634.63 37.4812 -93.2461 37.4812 -4219.88 GPRESSURE: 1836 -4560.7 -114.029 -92.0468 -121 -4620.28 35.8246 -97.1897 37.5978 -4203.56 ENERGY: 1836 2553.6396 3604.1229 5587.1368 10.4071 -89937.4975 1996.3467 0.0000 0.0000 0.0000 -76185.8445 0.0000 -76185.8445 -76185.8445 0.0000 -4475.7213 -4461.5093 329585.6008 -4475.7213 -4461.5093 LINE MINIMIZER BRACKET: DX 4.09946e-06 4.55496e-07 DU -0.00369485 0.000940776 DUDX -27.0857 5.3158 8.91917 LINE MINIMIZER REDUCING GRADIENT FROM 9786.27 TO 9.78627 PRESSURE: 1837 -4573.98 -114.294 -91.9593 -114.294 -4634.68 32.9944 -91.9593 32.9944 -4227.86 GPRESSURE: 1837 -4560.73 -112.018 -91.5339 -118.095 -4618.69 32.3262 -95.0546 33.9527 -4210.47 ENERGY: 1837 2552.1286 3604.0737 5586.9102 10.3533 -89939.7546 1996.5063 0.0000 0.0000 0.0000 -76189.7825 0.0000 -76189.7825 -76189.7825 0.0000 -4478.8369 -4463.2986 329585.6008 -4478.8369 -4463.2986 PRESSURE: 1838 -4577.8 -112.359 -90.5215 -112.359 -4637.27 28.4068 -90.5215 28.4068 -4238.03 GPRESSURE: 1838 -4561.15 -110.122 -90.8719 -115.303 -4617.34 28.804 -92.7633 30.2773 -4217.6 ENERGY: 1838 2553.2456 3604.9274 5586.7542 10.3845 -89942.1104 1996.9150 0.0000 0.0000 0.0000 -76189.8837 0.0000 -76189.8837 -76189.8837 0.0000 -4484.3656 -4465.3625 329585.6008 -4484.3656 -4465.3625 PRESSURE: 1839 -4592.83 -108.732 -87.4687 -108.732 -4650.54 19.0863 -87.4687 19.0863 -4265.05 GPRESSURE: 1839 -4563.04 -106.61 -89.3764 -109.988 -4615.75 21.7932 -87.9847 22.9939 -4232.59 ENERGY: 1839 2563.3873 3609.3458 5586.6570 10.7054 -89947.2716 1998.5231 0.0000 0.0000 0.0000 -76178.6530 0.0000 -76178.6530 -76178.6530 0.0000 -4502.8063 -4470.4607 329585.6008 -4502.8063 -4470.4607 LINE MINIMIZER BRACKET: DX 0.000599395 0.00119879 DU -0.101205 11.2306 DUDX -3416.18 2982.41 15883.8 PRESSURE: 1840 -4575.64 -113.31 -91.2052 -113.31 -4635.68 30.6144 -91.2052 30.6144 -4232.9 GPRESSURE: 1840 -4560.87 -111.055 -91.1918 -116.66 -4617.9 30.4986 -93.8548 32.0445 -4214.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2552.3891 3604.4109 5586.8192 10.3591 -89940.9484 1996.6899 0.0000 0.0000 0.0000 -76190.2802 0.0000 -76190.2802 -76190.2802 0.0000 -4481.4083 -4464.3105 329585.6008 -4481.4083 -4464.3105 LINE MINIMIZER BRACKET: DX 0.000315755 0.00028364 DU -0.497783 0.396578 DUDX -3416.18 -49.0224 2982.41 PRESSURE: 1841 -4575.82 -113.203 -91.1358 -113.203 -4635.82 30.3963 -91.1358 30.3963 -4233.41 GPRESSURE: 1841 -4560.88 -110.951 -91.1591 -116.512 -4617.85 30.332 -93.745 31.871 -4214.52 ENERGY: 1841 2552.4483 3604.4534 5586.8119 10.3608 -89941.0674 1996.7098 0.0000 0.0000 0.0000 -76190.2831 0.0000 -76190.2831 -76190.2831 0.0000 -4481.6841 -4464.4173 329585.6008 -4481.6841 -4464.4173 LINE MINIMIZER BRACKET: DX 2.8364e-05 0.000255276 DU -0.00287946 0.399458 DUDX -49.0224 253.796 2982.41 PRESSURE: 1842 -4575.78 -113.24 -91.1619 -113.24 -4635.78 30.4803 -91.1619 30.4803 -4233.22 GPRESSURE: 1842 -4560.9 -110.988 -91.172 -116.564 -4617.88 30.3972 -93.7852 31.9391 -4214.38 ENERGY: 1842 2552.4265 3604.4380 5586.8145 10.3601 -89941.0316 1996.7027 0.0000 0.0000 0.0000 -76190.2898 0.0000 -76190.2898 -76190.2898 0.0000 -4481.5929 -4464.3871 329585.6008 -4481.5929 -4464.3871 LINE MINIMIZER BRACKET: DX 1.8234e-05 1.013e-05 DU -0.00958917 0.00670971 DUDX -49.0224 145.615 253.796 PRESSURE: 1843 -4575.78 -113.243 -91.1608 -113.243 -4635.77 30.4925 -91.1608 30.4925 -4233.19 GPRESSURE: 1843 -4560.91 -110.991 -91.1684 -116.57 -4617.88 30.4057 -93.7873 31.948 -4214.36 ENERGY: 1843 2552.4223 3604.4350 5586.8150 10.3600 -89941.0280 1996.7013 0.0000 0.0000 0.0000 -76190.2943 0.0000 -76190.2943 -76190.2943 0.0000 -4481.5791 -4464.3850 329585.6008 -4481.5791 -4464.3850 LINE MINIMIZER BRACKET: DX 1.6257e-05 1.97699e-06 DU -0.0140857 0.00449649 DUDX -49.0224 124.484 145.615 PRESSURE: 1844 -4575.77 -113.25 -91.1704 -113.25 -4635.77 30.5065 -91.1704 30.5065 -4233.16 GPRESSURE: 1844 -4560.91 -110.997 -91.1758 -116.578 -4617.89 30.4167 -93.7993 31.9593 -4214.35 ENERGY: 1844 2552.4189 3604.4326 5586.8154 10.3599 -89941.0233 1996.7001 0.0000 0.0000 0.0000 -76190.2963 0.0000 -76190.2963 -76190.2963 0.0000 -4481.5658 -4464.3815 329585.6008 -4481.5658 -4464.3815 LINE MINIMIZER BRACKET: DX 1.46313e-05 1.6257e-06 DU -0.0160907 0.002005 DUDX -49.0224 107.108 124.484 PRESSURE: 1845 -4575.76 -113.259 -91.173 -113.259 -4635.76 30.5163 -91.173 30.5163 -4233.14 GPRESSURE: 1845 -4560.91 -111.005 -91.1766 -116.589 -4617.9 30.4243 -93.8041 31.9669 -4214.33 ENERGY: 1845 2552.4159 3604.4304 5586.8158 10.3598 -89941.0199 1996.6991 0.0000 0.0000 0.0000 -76190.2989 0.0000 -76190.2989 -76190.2989 0.0000 -4481.5548 -4464.3792 329585.6008 -4481.5548 -4464.3792 LINE MINIMIZER BRACKET: DX 1.31682e-05 1.46313e-06 DU -0.018686 0.00259537 DUDX -49.0224 91.4761 107.108 PRESSURE: 1846 -4575.75 -113.261 -91.1762 -113.261 -4635.75 30.5269 -91.1762 30.5269 -4233.12 GPRESSURE: 1846 -4560.9 -111.008 -91.1781 -116.593 -4617.9 30.4324 -93.8091 31.9755 -4214.31 ENERGY: 1846 2552.4131 3604.4284 5586.8161 10.3598 -89941.0126 1996.6982 0.0000 0.0000 0.0000 -76190.2970 0.0000 -76190.2970 -76190.2970 0.0000 -4481.5400 -4464.3722 329585.6008 -4481.5400 -4464.3722 LINE MINIMIZER BRACKET: DX 1.31682e-06 1.46313e-06 DU -0.00191263 0.00259537 DUDX 77.4094 91.4761 107.108 PRESSURE: 1847 -4575.76 -113.259 -91.173 -113.259 -4635.76 30.5163 -91.173 30.5163 -4233.14 GPRESSURE: 1847 -4560.91 -111.005 -91.1766 -116.589 -4617.9 30.4243 -93.8041 31.9669 -4214.33 ENERGY: 1847 2552.4159 3604.4304 5586.8158 10.3598 -89941.0199 1996.6991 0.0000 0.0000 0.0000 -76190.2989 0.0000 -76190.2989 -76190.2989 0.0000 -4481.5548 -4464.3792 329585.6008 -4481.5548 -4464.3792 LINE MINIMIZER REDUCING GRADIENT FROM 8309.73 TO 8.30973 PRESSURE: 1848 -4565.04 -117.949 -88.9255 -117.949 -4627.02 31.8808 -88.9255 31.8808 -4220.71 GPRESSURE: 1848 -4561.03 -114.915 -88.2715 -120.347 -4619.26 32.7565 -89.7393 35.0158 -4213.7 ENERGY: 1848 2548.6587 3603.6082 5586.6002 10.2769 -89939.9586 1996.6354 0.0000 0.0000 0.0000 -76194.1791 0.0000 -76194.1791 -76194.1791 0.0000 -4470.9239 -4464.6600 329585.6008 -4470.9239 -4464.6600 PRESSURE: 1849 -4556.36 -122.678 -86.6856 -122.678 -4620.59 33.2832 -86.6856 33.2832 -4210.24 GPRESSURE: 1849 -4561.36 -118.877 -85.382 -124.157 -4620.93 35.1816 -85.6752 38.1671 -4213.25 ENERGY: 1849 2546.7771 3603.5827 5586.4224 10.2267 -89939.0285 1996.7738 0.0000 0.0000 0.0000 -76195.2457 0.0000 -76195.2457 -76195.2457 0.0000 -4462.3924 -4465.1812 329585.6008 -4462.3924 -4465.1812 PRESSURE: 1850 -4544.73 -132.146 -82.2735 -132.146 -4614.49 35.8692 -82.2735 35.8692 -4194.98 GPRESSURE: 1850 -4562.24 -126.816 -79.6829 -131.823 -4625.06 39.9786 -77.6132 44.4083 -4212.75 TIMING: 1850 CPU: 19.3122, 0.00994726/step Wall: 19.3122, 0.00994726/step, 0.00594072 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 2548.6479 3605.9214 5586.1822 10.2263 -89937.3887 1997.6847 0.0000 0.0000 0.0000 -76188.7262 0.0000 -76188.7262 -76188.7262 0.0000 -4451.3998 -4466.6835 329585.6008 -4451.3998 -4466.6835 LINE MINIMIZER BRACKET: DX 0.000641577 0.00128315 DU -1.06658 6.5195 DUDX -3856 608.975 9590.9 PRESSURE: 1851 -4557.36 -122.034 -87.0047 -122.034 -4621.3 33.1038 -87.0047 33.1038 -4211.5 GPRESSURE: 1851 -4561.26 -118.335 -85.7885 -123.638 -4620.68 34.8592 -86.2373 37.7475 -4213.27 ENERGY: 1851 2546.9205 3603.5399 5586.4441 10.2315 -89939.1229 1996.7432 0.0000 0.0000 0.0000 -76195.2436 0.0000 -76195.2436 -76195.2436 0.0000 -4463.3878 -4465.0694 329585.6008 -4463.3878 -4465.0694 LINE MINIMIZER BRACKET: DX 8.6005e-05 0.00128315 DU -0.00207519 6.5195 DUDX 9.58316 608.975 9590.9 PRESSURE: 1852 -4556.36 -122.678 -86.6856 -122.678 -4620.59 33.2832 -86.6856 33.2832 -4210.24 GPRESSURE: 1852 -4561.36 -118.877 -85.382 -124.157 -4620.93 35.1816 -85.6752 38.1671 -4213.25 ENERGY: 1852 2546.7771 3603.5827 5586.4224 10.2267 -89939.0285 1996.7738 0.0000 0.0000 0.0000 -76195.2457 0.0000 -76195.2457 -76195.2457 0.0000 -4462.3924 -4465.1812 329585.6008 -4462.3924 -4465.1812 LINE MINIMIZER REDUCING GRADIENT FROM 7863.69 TO 7.86369 PRESSURE: 1853 -4556.28 -122.29 -86.9411 -122.29 -4619.87 30.3139 -86.9411 30.3139 -4208.71 GPRESSURE: 1853 -4562.24 -119.295 -84.9157 -124.471 -4617.55 31.9029 -84.2114 34.9823 -4208.55 ENERGY: 1853 2547.1670 3603.5751 5586.2887 10.0769 -89942.7968 1996.6897 0.0000 0.0000 0.0000 -76198.9994 0.0000 -76198.9994 -76198.9994 0.0000 -4461.6187 -4462.7827 329585.6008 -4461.6187 -4462.7827 PRESSURE: 1854 -4558.21 -121.886 -87.1705 -121.886 -4621.3 27.3345 -87.1705 27.3345 -4209 GPRESSURE: 1854 -4563.29 -119.718 -84.3971 -124.771 -4614.35 28.7101 -82.6988 31.8747 -4203.96 ENERGY: 1854 2549.2004 3604.1528 5586.1983 9.9782 -89946.6335 1996.7872 0.0000 0.0000 0.0000 -76200.3167 0.0000 -76200.3167 -76200.3167 0.0000 -4462.8329 -4460.5336 329585.6008 -4462.8329 -4460.5336 PRESSURE: 1855 -4567.87 -121.087 -87.7923 -121.087 -4630.37 21.1275 -87.7923 21.1275 -4215.2 GPRESSURE: 1855 -4565.66 -120.6 -83.4032 -125.44 -4608.34 22.3154 -79.7415 25.6759 -4195.22 ENERGY: 1855 2558.2013 3607.0662 5586.1465 9.9336 -89954.4672 1997.5510 0.0000 0.0000 0.0000 -76195.5686 0.0000 -76195.5686 -76195.5686 0.0000 -4471.1468 -4456.4066 329585.6008 -4471.1468 -4456.4066 LINE MINIMIZER BRACKET: DX 0.000629465 0.00125893 DU -1.31731 4.74809 DUDX -4008.71 -145.779 7619.82 PRESSURE: 1856 -4558.81 -121.778 -87.2473 -121.778 -4621.82 26.7202 -87.2473 26.7202 -4209.29 GPRESSURE: 1856 -4563.5 -119.775 -84.3186 -124.803 -4613.72 28.0631 -82.4246 31.2453 -4203.07 ENERGY: 1856 2549.8043 3604.3386 5586.1853 9.9646 -89947.4040 1996.8290 0.0000 0.0000 0.0000 -76200.2822 0.0000 -76200.2822 -76200.2822 0.0000 -4463.3078 -4460.0958 329585.6008 -4463.3078 -4460.0958 LINE MINIMIZER BRACKET: DX 0.000629465 0.000125893 DU -1.31731 0.0344355 DUDX -4008.71 -145.779 628.316 PRESSURE: 1857 -4558.31 -121.873 -87.1885 -121.873 -4621.39 27.2246 -87.1885 27.2246 -4209.03 GPRESSURE: 1857 -4563.33 -119.734 -84.3877 -124.782 -4614.26 28.5945 -82.656 31.7623 -4203.79 ENERGY: 1857 2549.3007 3604.1834 5586.1959 9.9757 -89946.7704 1996.7939 0.0000 0.0000 0.0000 -76200.3208 0.0000 -76200.3208 -76200.3208 0.0000 -4462.9134 -4460.4604 329585.6008 -4462.9134 -4460.4604 LINE MINIMIZER BRACKET: DX 2.18843e-05 0.000104009 DU -0.00416612 0.0386016 DUDX -145.779 -11.2317 628.316 PRESSURE: 1858 -4558.37 -121.872 -87.1859 -121.872 -4621.45 27.1754 -87.1859 27.1754 -4209.07 GPRESSURE: 1858 -4563.36 -119.746 -84.3718 -124.793 -4614.21 28.543 -82.6247 31.7114 -4203.73 ENERGY: 1858 2549.3490 3604.1982 5586.1948 9.9745 -89946.8440 1996.7972 0.0000 0.0000 0.0000 -76200.3303 0.0000 -76200.3303 -76200.3303 0.0000 -4462.9625 -4460.4354 329585.6008 -4462.9625 -4460.4354 LINE MINIMIZER BRACKET: DX 1.04009e-05 9.36079e-05 DU -0.00944422 0.0480459 DUDX -11.2317 52.7185 628.316 PRESSURE: 1859 -4558.37 -121.872 -87.1856 -121.872 -4621.43 27.1843 -87.1856 27.1843 -4209.06 GPRESSURE: 1859 -4563.36 -119.744 -84.3728 -124.792 -4614.21 28.5521 -82.6272 31.7203 -4203.73 ENERGY: 1859 2549.3442 3604.1967 5586.1949 9.9746 -89946.8332 1996.7968 0.0000 0.0000 0.0000 -76200.3260 0.0000 -76200.3260 -76200.3260 0.0000 -4462.9536 -4460.4338 329585.6008 -4462.9536 -4460.4338 LINE MINIMIZER BRACKET: DX 1.04009e-06 9.36079e-05 DU -0.00429727 0.0480459 DUDX 46.32 52.7185 628.316 PRESSURE: 1860 -4558.37 -121.872 -87.1859 -121.872 -4621.45 27.1754 -87.1859 27.1754 -4209.07 GPRESSURE: 1860 -4563.36 -119.746 -84.3718 -124.793 -4614.21 28.543 -82.6247 31.7114 -4203.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2549.3490 3604.1982 5586.1948 9.9745 -89946.8440 1996.7972 0.0000 0.0000 0.0000 -76200.3303 0.0000 -76200.3303 -76200.3303 0.0000 -4462.9625 -4460.4354 329585.6008 -4462.9625 -4460.4354 LINE MINIMIZER REDUCING GRADIENT FROM 8841.07 TO 8.84107 PRESSURE: 1861 -4566.22 -121.223 -84.697 -121.223 -4624.18 25.6924 -84.697 25.6924 -4224.59 GPRESSURE: 1861 -4564.7 -118.196 -82.6122 -122.902 -4609.56 26.6288 -79.6843 29.4055 -4210.54 ENERGY: 1861 2550.9015 3604.7210 5586.1285 10.0022 -89953.1546 1997.3467 0.0000 0.0000 0.0000 -76204.0547 0.0000 -76204.0547 -76204.0547 0.0000 -4471.6651 -4461.6001 329585.6008 -4471.6651 -4461.6001 PRESSURE: 1862 -4576.4 -120.454 -82.2973 -120.454 -4629.21 24.0931 -82.2973 24.0931 -4242.13 GPRESSURE: 1862 -4566.41 -116.546 -80.9159 -120.922 -4605.1 24.6739 -76.8109 27.064 -4217.55 ENERGY: 1862 2554.7277 3606.0363 5586.1038 10.0882 -89959.5345 1998.0767 0.0000 0.0000 0.0000 -76204.5019 0.0000 -76204.5019 -76204.5019 0.0000 -4482.5793 -4463.0206 329585.6008 -4482.5793 -4463.0206 PRESSURE: 1863 -4603.55 -119.178 -77.6457 -119.178 -4646.11 20.5566 -77.6457 20.5566 -4283.81 GPRESSURE: 1863 -4570.77 -113.578 -77.6035 -117.31 -4596.73 20.7075 -71.1739 22.3041 -4232.78 ENERGY: 1863 2569.2201 3611.0474 5586.1801 10.4396 -89972.6215 2000.1054 0.0000 0.0000 0.0000 -76195.6289 0.0000 -76195.6289 -76195.6289 0.0000 -4511.1566 -4466.7575 329585.6008 -4511.1566 -4466.7575 LINE MINIMIZER BRACKET: DX 0.000607959 0.00121592 DU -0.447197 8.87294 DUDX -3480.52 1897.87 12727.3 PRESSURE: 1864 -4572.47 -120.758 -83.1656 -120.758 -4627.15 24.7074 -83.1656 24.7074 -4235.54 GPRESSURE: 1864 -4565.75 -117.165 -81.5326 -121.663 -4606.71 25.4072 -77.853 27.9342 -4214.97 ENERGY: 1864 2553.0867 3605.4710 5586.1079 10.0505 -89957.2234 1997.7924 0.0000 0.0000 0.0000 -76204.7150 0.0000 -76204.7150 -76204.7150 0.0000 -4478.3871 -4462.4757 329585.6008 -4478.3871 -4462.4757 LINE MINIMIZER BRACKET: DX 0.000388887 0.000219072 DU -0.660322 0.213125 DUDX -3480.52 -42.2994 1897.87 PRESSURE: 1865 -4572.84 -120.728 -83.0806 -120.728 -4627.34 24.6614 -83.0806 24.6614 -4236.2 GPRESSURE: 1865 -4565.81 -117.104 -81.4726 -121.591 -4606.54 25.3481 -77.7505 27.8622 -4215.24 ENERGY: 1865 2553.2375 3605.5229 5586.1072 10.0539 -89957.4557 1997.8198 0.0000 0.0000 0.0000 -76204.7145 0.0000 -76204.7145 -76204.7145 0.0000 -4478.7953 -4462.5308 329585.6008 -4478.7953 -4462.5308 LINE MINIMIZER BRACKET: DX 0.000388887 2.19072e-05 DU -0.660322 0.000516459 DUDX -3480.52 -42.2994 151.588 PRESSURE: 1866 -4572.59 -120.739 -83.1317 -120.739 -4627.21 24.6933 -83.1317 24.6933 -4235.73 GPRESSURE: 1866 -4565.77 -117.135 -81.5067 -121.631 -4606.65 25.3887 -77.8137 27.9119 -4215.03 ENERGY: 1866 2553.1348 3605.4875 5586.1077 10.0515 -89957.2903 1997.8012 0.0000 0.0000 0.0000 -76204.7076 0.0000 -76204.7076 -76204.7076 0.0000 -4478.5088 -4462.4843 329585.6008 -4478.5088 -4462.4843 LINE MINIMIZER BRACKET: DX 0.000388887 7.03358e-06 DU -0.660322 0.00742347 DUDX -3480.52 -42.2994 19.9799 PRESSURE: 1867 -4572.48 -120.757 -83.1636 -120.757 -4627.16 24.7062 -83.1636 24.7062 -4235.56 GPRESSURE: 1867 -4565.75 -117.163 -81.5314 -121.661 -4606.7 25.4055 -77.8503 27.9319 -4214.97 ENERGY: 1867 2553.0915 3605.4726 5586.1079 10.0506 -89957.2296 1997.7933 0.0000 0.0000 0.0000 -76204.7138 0.0000 -76204.7138 -76204.7138 0.0000 -4478.3987 -4462.4761 329585.6008 -4478.3987 -4462.4761 LINE MINIMIZER BRACKET: DX 0.000388887 7.03358e-07 DU -0.660322 0.0011912 DUDX -3480.52 -42.2994 -36.0864 PRESSURE: 1868 -4572.47 -120.758 -83.1656 -120.758 -4627.15 24.7074 -83.1656 24.7074 -4235.54 GPRESSURE: 1868 -4565.75 -117.165 -81.5326 -121.663 -4606.71 25.4072 -77.853 27.9342 -4214.97 ENERGY: 1868 2553.0867 3605.4710 5586.1079 10.0505 -89957.2234 1997.7924 0.0000 0.0000 0.0000 -76204.7150 0.0000 -76204.7150 -76204.7150 0.0000 -4478.3871 -4462.4757 329585.6008 -4478.3871 -4462.4757 LINE MINIMIZER REDUCING GRADIENT FROM 8596.35 TO 8.59635 PRESSURE: 1869 -4568.24 -123.129 -81.4134 -123.129 -4623.12 21.6884 -81.4134 21.6884 -4227.18 GPRESSURE: 1869 -4563.43 -117.145 -81.7715 -122.011 -4607.03 22.1769 -77.371 24.2551 -4210.85 ENERGY: 1869 2552.3872 3604.6607 5585.9135 10.1761 -89959.5155 1997.7666 0.0000 0.0000 0.0000 -76208.6113 0.0000 -76208.6113 -76208.6113 0.0000 -4472.8485 -4460.4371 329585.6008 -4472.8485 -4460.4371 PRESSURE: 1870 -4565.95 -125.526 -79.672 -125.526 -4621.17 18.5762 -79.672 18.5762 -4220.74 GPRESSURE: 1870 -4561.13 -117.183 -81.993 -122.404 -4607.43 18.9338 -76.8701 20.5633 -4206.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2553.6149 3604.5995 5585.7594 10.3431 -89961.7885 1997.9161 0.0000 0.0000 0.0000 -76209.5554 0.0000 -76209.5554 -76209.5554 0.0000 -4469.2886 -4458.4935 329585.6008 -4469.2886 -4458.4935 PRESSURE: 1871 -4567.7 -130.209 -76.2976 -130.209 -4624.06 12.2593 -76.2976 12.2593 -4213.95 GPRESSURE: 1871 -4557.16 -117.195 -82.4639 -123.144 -4608.98 12.5934 -75.8998 13.323 -4199.92 ENERGY: 1871 2561.8574 3606.7251 5585.5728 10.7991 -89966.6987 1998.7685 0.0000 0.0000 0.0000 -76202.9758 0.0000 -76202.9758 -76202.9758 0.0000 -4468.5689 -4455.3517 329585.6008 -4468.5689 -4455.3517 LINE MINIMIZER BRACKET: DX 0.000613549 0.0012271 DU -0.944119 6.57965 DUDX -3958.36 687.721 10024.4 PRESSURE: 1872 -4566.17 -125.174 -79.9665 -125.174 -4621.38 19.0559 -79.9665 19.0559 -4221.63 GPRESSURE: 1872 -4561.47 -117.197 -81.9855 -122.36 -4607.41 19.4312 -76.9755 21.1282 -4207.53 ENERGY: 1872 2553.2995 3604.5600 5585.7806 10.3146 -89961.4512 1997.8813 0.0000 0.0000 0.0000 -76209.6152 0.0000 -76209.6152 -76209.6152 0.0000 -4469.7242 -4458.8024 329585.6008 -4469.7242 -4458.8024 LINE MINIMIZER BRACKET: DX 0.000518793 9.47563e-05 DU -1.00387 0.0597485 DUDX -3958.36 -30.8407 687.721 PRESSURE: 1873 -4566.14 -125.208 -79.9306 -125.208 -4621.36 19.0055 -79.9306 19.0055 -4221.56 GPRESSURE: 1873 -4561.44 -117.194 -81.9798 -122.363 -4607.41 19.3792 -76.9585 21.069 -4207.49 ENERGY: 1873 2553.3290 3604.5631 5585.7784 10.3174 -89961.4928 1997.8846 0.0000 0.0000 0.0000 -76209.6203 0.0000 -76209.6203 -76209.6203 0.0000 -4469.6878 -4458.7804 329585.6008 -4469.6878 -4458.7804 LINE MINIMIZER BRACKET: DX 9.47563e-06 8.52806e-05 DU -0.00508675 0.0648352 DUDX -30.8407 41.0326 687.721 PRESSURE: 1874 -4566.15 -125.207 -79.9369 -125.207 -4621.36 19.0091 -79.9369 19.0091 -4221.57 GPRESSURE: 1874 -4561.45 -117.198 -81.9829 -122.366 -4607.41 19.383 -76.9631 21.0737 -4207.49 ENERGY: 1874 2553.3260 3604.5628 5585.7786 10.3172 -89961.4902 1997.8843 0.0000 0.0000 0.0000 -76209.6214 0.0000 -76209.6214 -76209.6214 0.0000 -4469.6932 -4458.7845 329585.6008 -4469.6932 -4458.7845 LINE MINIMIZER BRACKET: DX 8.52806e-06 9.47563e-07 DU -0.00615983 0.00107308 DUDX -30.8407 33.8152 41.0326 PRESSURE: 1875 -4566.16 -125.204 -79.9384 -125.204 -4621.36 19.0148 -79.9384 19.0148 -4221.57 GPRESSURE: 1875 -4561.45 -117.198 -81.9816 -122.365 -4607.41 19.3891 -76.9628 21.0802 -4207.5 ENERGY: 1875 2553.3233 3604.5625 5585.7788 10.3169 -89961.4869 1997.8840 0.0000 0.0000 0.0000 -76209.6213 0.0000 -76209.6213 -76209.6213 0.0000 -4469.6970 -4458.7870 329585.6008 -4469.6970 -4458.7870 LINE MINIMIZER BRACKET: DX 8.52806e-07 9.47563e-07 DU -1.54348e-05 0.00107308 DUDX 27.3432 33.8152 41.0326 PRESSURE: 1876 -4566.15 -125.207 -79.9369 -125.207 -4621.36 19.0091 -79.9369 19.0091 -4221.57 GPRESSURE: 1876 -4561.45 -117.198 -81.9829 -122.366 -4607.41 19.383 -76.9631 21.0737 -4207.49 ENERGY: 1876 2553.3260 3604.5628 5585.7786 10.3172 -89961.4902 1997.8843 0.0000 0.0000 0.0000 -76209.6213 0.0000 -76209.6213 -76209.6213 0.0000 -4469.6932 -4458.7845 329585.6008 -4469.6932 -4458.7845 LINE MINIMIZER REDUCING GRADIENT FROM 8443.05 TO 8.44305 PRESSURE: 1877 -4559.32 -125.345 -78.6052 -125.345 -4605.2 16.4497 -78.6052 16.4497 -4219.57 GPRESSURE: 1877 -4562.73 -118.11 -82.0182 -122.254 -4602.95 17.2793 -76.5705 17.7877 -4213.55 ENERGY: 1877 2550.5530 3603.4971 5585.5104 10.4630 -89961.0258 1997.5814 0.0000 0.0000 0.0000 -76213.4208 0.0000 -76213.4208 -76213.4208 0.0000 -4461.3653 -4459.7426 329585.6008 -4461.3653 -4459.7426 PRESSURE: 1878 -4554.64 -125.564 -77.1102 -125.564 -4591.32 13.8974 -77.1102 13.8974 -4219.42 GPRESSURE: 1878 -4564.32 -119.105 -81.8653 -122.23 -4598.82 15.2629 -75.9963 14.607 -4219.74 ENERGY: 1878 2549.6031 3603.0161 5585.2807 10.6526 -89960.7291 1997.4623 0.0000 0.0000 0.0000 -76214.7143 0.0000 -76214.7143 -76214.7143 0.0000 -4455.1247 -4460.9585 329585.6008 -4455.1247 -4460.9585 PRESSURE: 1879 -4551.15 -126.396 -74.2406 -126.396 -4569.81 8.39773 -74.2406 8.39773 -4224.81 GPRESSURE: 1879 -4567.84 -121.514 -81.6158 -122.584 -4591.04 11.0922 -74.9402 8.11764 -4232.7 ENERGY: 1879 2553.1844 3603.8115 5584.9377 11.1619 -89960.3955 1997.8052 0.0000 0.0000 0.0000 -76209.4948 0.0000 -76209.4948 -76209.4948 0.0000 -4448.5888 -4463.8570 329585.6008 -4448.5888 -4463.8570 LINE MINIMIZER BRACKET: DX 0.000609081 0.00121816 DU -1.29342 5.21949 DUDX -4217.58 19.289 8551.61 PRESSURE: 1880 -4555.01 -125.527 -77.247 -125.527 -4592.61 14.1506 -77.247 14.1506 -4219.34 GPRESSURE: 1880 -4564.14 -118.991 -81.8672 -122.217 -4599.22 15.4573 -76.0417 14.9186 -4219.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2549.6160 3603.0378 5585.3020 10.6317 -89960.7485 1997.4658 0.0000 0.0000 0.0000 -76214.6952 0.0000 -76214.6952 -76214.6952 0.0000 -4455.6517 -4460.8216 329585.6008 -4455.6517 -4460.8216 LINE MINIMIZER BRACKET: DX 6.09081e-05 0.00121816 DU -0.0190696 5.21949 DUDX -404.833 19.289 8551.61 PRESSURE: 1881 -4554.68 -125.565 -77.1233 -125.565 -4591.45 13.9234 -77.1233 13.9234 -4219.41 GPRESSURE: 1881 -4564.3 -119.099 -81.8648 -122.234 -4598.87 15.2832 -76.0007 14.6387 -4219.68 ENERGY: 1881 2549.6036 3603.0180 5585.2828 10.6505 -89960.7347 1997.4626 0.0000 0.0000 0.0000 -76214.7172 0.0000 -76214.7172 -76214.7172 0.0000 -4455.1808 -4460.9493 329585.6008 -4455.1808 -4460.9493 LINE MINIMIZER BRACKET: DX 5.48173e-05 6.09081e-06 DU -0.0219973 0.00292769 DUDX -404.833 -23.0997 19.289 PRESSURE: 1882 -4554.68 -125.566 -77.122 -125.566 -4591.44 13.9211 -77.122 13.9211 -4219.41 GPRESSURE: 1882 -4564.3 -119.1 -81.8647 -122.234 -4598.86 15.2815 -76.0002 14.6357 -4219.68 ENERGY: 1882 2549.6035 3603.0178 5585.2826 10.6507 -89960.7339 1997.4626 0.0000 0.0000 0.0000 -76214.7166 0.0000 -76214.7166 -76214.7166 0.0000 -4455.1748 -4460.9499 329585.6008 -4455.1748 -4460.9499 LINE MINIMIZER BRACKET: DX 5.48173e-05 6.09081e-07 DU -0.0219973 0.000557733 DUDX -404.833 -23.0997 -18.8544 PRESSURE: 1883 -4554.68 -125.565 -77.1233 -125.565 -4591.45 13.9234 -77.1233 13.9234 -4219.41 GPRESSURE: 1883 -4564.3 -119.099 -81.8647 -122.234 -4598.87 15.2832 -76.0007 14.6387 -4219.68 ENERGY: 1883 2549.6036 3603.0180 5585.2828 10.6505 -89960.7347 1997.4626 0.0000 0.0000 0.0000 -76214.7172 0.0000 -76214.7172 -76214.7172 0.0000 -4455.1808 -4460.9493 329585.6008 -4455.1808 -4460.9493 LINE MINIMIZER REDUCING GRADIENT FROM 9970.76 TO 9.97076 PRESSURE: 1884 -4554.84 -120.249 -81.1513 -120.249 -4588.63 13.409 -81.1513 13.409 -4225.53 GPRESSURE: 1884 -4562.75 -117.271 -85.266 -117.508 -4596.89 14.9106 -79.8263 13.353 -4225.92 ENERGY: 1884 2549.2278 3602.5971 5585.0655 10.6961 -89964.1380 1997.8004 0.0000 0.0000 0.0000 -76218.7510 0.0000 -76218.7510 -76218.7510 0.0000 -4456.3309 -4461.8524 329585.6008 -4456.3309 -4461.8524 PRESSURE: 1885 -4557.4 -114.94 -85.2595 -114.94 -4588.29 12.7973 -85.2595 12.7973 -4233.8 GPRESSURE: 1885 -4561.37 -115.472 -88.7023 -112.804 -4595.23 14.5243 -83.7081 12.0542 -4232.38 ENERGY: 1885 2551.0400 3602.8342 5584.8824 10.7781 -89967.6863 1998.3554 0.0000 0.0000 0.0000 -76219.7963 0.0000 -76219.7963 -76219.7963 0.0000 -4459.8290 -4462.9958 329585.6008 -4459.8290 -4462.9958 PRESSURE: 1886 -4570.16 -104.505 -93.6907 -104.505 -4594.62 11.5021 -93.6907 11.5021 -4256.74 GPRESSURE: 1886 -4559.62 -112.102 -95.6931 -103.623 -4592.34 13.9093 -91.5931 9.67208 -4245.92 ENERGY: 1886 2561.2510 3605.2889 5584.6198 11.0508 -89975.2302 2000.1591 0.0000 0.0000 0.0000 -76212.8607 0.0000 -76212.8607 -76212.8607 0.0000 -4473.8406 -4465.9600 329585.6008 -4473.8406 -4465.9600 LINE MINIMIZER BRACKET: DX 0.000556985 0.00111397 DU -1.04529 6.93563 DUDX -4574.42 844.428 11786.8 PRESSURE: 1887 -4556.86 -115.784 -84.6358 -115.784 -4588.16 12.8982 -84.6358 12.8982 -4232.37 GPRESSURE: 1887 -4561.58 -115.77 -88.186 -113.554 -4595.45 14.5831 -83.1208 12.2561 -4231.36 ENERGY: 1887 2550.6152 3602.7542 5584.9085 10.7630 -89967.1230 1998.2546 0.0000 0.0000 0.0000 -76219.8274 0.0000 -76219.8274 -76219.8274 0.0000 -4459.1290 -4462.7985 329585.6008 -4459.1290 -4462.7985 LINE MINIMIZER BRACKET: DX 0.000470563 8.64229e-05 DU -1.07641 0.0311204 DUDX -4574.42 2.02024 844.428 LINE MINIMIZER REDUCING GRADIENT FROM 9167.7 TO 9.1677 PRESSURE: 1888 -4568.31 -115.537 -84.8204 -115.537 -4602.55 15.9159 -84.8204 15.9159 -4239.18 GPRESSURE: 1888 -4563.07 -118.237 -85.919 -114.081 -4599.78 17.7476 -81.4117 15.4961 -4232.46 ENERGY: 1888 2552.2827 3603.4866 5584.7850 10.6763 -89974.0612 1999.1399 0.0000 0.0000 0.0000 -76223.6906 0.0000 -76223.6906 -76223.6906 0.0000 -4470.0107 -4465.1043 329585.6008 -4470.0107 -4465.1043 PRESSURE: 1889 -4581.96 -115.486 -84.9886 -115.486 -4619.06 18.889 -84.9886 18.889 -4248.09 GPRESSURE: 1889 -4564.7 -120.885 -83.6156 -114.801 -4604.21 20.9308 -79.6558 18.7564 -4233.87 ENERGY: 1889 2555.9555 3604.9503 5584.7016 10.6444 -89981.1228 2000.2399 0.0000 0.0000 0.0000 -76224.6311 0.0000 -76224.6311 -76224.6311 0.0000 -4483.0347 -4467.5948 329585.6008 -4483.0347 -4467.5948 PRESSURE: 1890 -4616.01 -115.654 -85.6052 -115.654 -4658.67 24.6949 -85.6052 24.6949 -4271.51 GPRESSURE: 1890 -4568.61 -126.444 -79.2017 -116.498 -4613.6 27.3942 -76.3661 25.3535 -4236.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2569.3310 3610.0752 5584.6569 10.7419 -89995.5585 2003.1274 0.0000 0.0000 0.0000 -76217.6261 0.0000 -76217.6261 -76217.6261 0.0000 -4515.3959 -4473.0446 329585.6008 -4515.3959 -4473.0446 LINE MINIMIZER BRACKET: DX 0.000576108 0.00115222 DU -0.940592 7.005 DUDX -4098.86 988.914 11246 PRESSURE: 1891 -4579.2 -115.494 -84.9317 -115.494 -4615.7 18.3121 -84.9317 18.3121 -4246.2 GPRESSURE: 1891 -4564.37 -120.384 -84.0281 -114.663 -4603.29 20.3084 -79.9653 18.1176 -4233.54 ENERGY: 1891 2555.1092 3604.6182 5584.7143 10.6462 -89979.7405 2000.0155 0.0000 0.0000 0.0000 -76224.6370 0.0000 -76224.6370 -76224.6370 0.0000 -4480.3667 -4467.0628 329585.6008 -4480.3667 -4467.0628 LINE MINIMIZER BRACKET: DX 0.000467448 0.00010866 DU -0.946427 0.00583557 DUDX -4098.86 27.6761 988.914 PRESSURE: 1892 -4578.03 -115.486 -84.9359 -115.486 -4614.33 18.063 -84.9359 18.063 -4245.44 GPRESSURE: 1892 -4564.22 -120.156 -84.235 -114.59 -4602.94 20.0421 -80.1266 17.8435 -4233.42 ENERGY: 1892 2554.7671 3604.4834 5584.7202 10.6476 -89979.1662 1999.9215 0.0000 0.0000 0.0000 -76224.6264 0.0000 -76224.6264 -76224.6264 0.0000 -4479.2646 -4466.8587 329585.6008 -4479.2646 -4466.8587 LINE MINIMIZER BRACKET: DX 4.67448e-05 0.00010866 DU -0.0106137 0.00583557 DUDX -385.562 27.6761 988.914 PRESSURE: 1893 -4579.08 -115.497 -84.9343 -115.497 -4615.57 18.2883 -84.9343 18.2883 -4246.12 GPRESSURE: 1893 -4564.35 -120.364 -84.0509 -114.659 -4603.26 20.2828 -79.9837 18.0914 -4233.52 ENERGY: 1893 2555.0744 3604.6045 5584.7149 10.6464 -89979.6859 2000.0061 0.0000 0.0000 0.0000 -76224.6397 0.0000 -76224.6397 -76224.6397 0.0000 -4480.2592 -4467.0457 329585.6008 -4480.2592 -4467.0457 LINE MINIMIZER BRACKET: DX 4.20703e-05 4.67448e-06 DU -0.0132815 0.00266779 DUDX -385.562 -13.6244 27.6761 PRESSURE: 1894 -4579.09 -115.497 -84.9344 -115.497 -4615.59 18.2907 -84.9344 18.2907 -4246.13 GPRESSURE: 1894 -4564.35 -120.366 -84.049 -114.66 -4603.26 20.2854 -79.9823 18.094 -4233.53 ENERGY: 1894 2555.0779 3604.6059 5584.7148 10.6464 -89979.6916 2000.0070 0.0000 0.0000 0.0000 -76224.6397 0.0000 -76224.6397 -76224.6397 0.0000 -4480.2702 -4467.0478 329585.6008 -4480.2702 -4467.0478 LINE MINIMIZER BRACKET: DX 4.67448e-07 4.20703e-06 DU -3.17245e-05 0.00269951 DUDX -13.6244 -9.49071 27.6761 PRESSURE: 1895 -4579.1 -115.496 -84.9343 -115.496 -4615.6 18.293 -84.9343 18.293 -4246.14 GPRESSURE: 1895 -4564.35 -120.368 -84.0471 -114.66 -4603.26 20.2878 -79.9808 18.0965 -4233.53 ENERGY: 1895 2555.0810 3604.6071 5584.7147 10.6463 -89979.6963 2000.0079 0.0000 0.0000 0.0000 -76224.6392 0.0000 -76224.6392 -76224.6392 0.0000 -4480.2796 -4467.0490 329585.6008 -4480.2796 -4467.0490 LINE MINIMIZER BRACKET: DX 4.67448e-07 4.20703e-07 DU -3.17245e-05 0.000498052 DUDX -13.6244 -9.49071 -5.78339 PRESSURE: 1896 -4579.09 -115.497 -84.9344 -115.497 -4615.59 18.2907 -84.9344 18.2907 -4246.13 GPRESSURE: 1896 -4564.35 -120.366 -84.049 -114.66 -4603.26 20.2854 -79.9823 18.094 -4233.53 ENERGY: 1896 2555.0779 3604.6059 5584.7148 10.6464 -89979.6916 2000.0070 0.0000 0.0000 0.0000 -76224.6397 0.0000 -76224.6397 -76224.6397 0.0000 -4480.2702 -4467.0478 329585.6008 -4480.2702 -4467.0478 LINE MINIMIZER REDUCING GRADIENT FROM 8395.78 TO 8.39578 PRESSURE: 1897 -4583.04 -114.747 -88.2074 -114.747 -4618.83 17.5261 -88.2074 17.5261 -4247.41 GPRESSURE: 1897 -4565.98 -120.362 -85.8651 -114.45 -4605.52 19.6997 -81.5546 17.5873 -4234.91 ENERGY: 1897 2554.0906 3605.0802 5584.5939 10.6264 -89983.2782 2000.4912 0.0000 0.0000 0.0000 -76228.3959 0.0000 -76228.3959 -76228.3959 0.0000 -4483.0939 -4468.8016 329585.6008 -4483.0939 -4468.8016 PRESSURE: 1898 -4588.93 -114.025 -91.4462 -114.025 -4624.06 16.7435 -91.4462 16.7435 -4250.38 GPRESSURE: 1898 -4567.72 -120.383 -87.6379 -114.264 -4607.93 19.166 -83.0918 17.1418 -4236.37 ENERGY: 1898 2554.8752 3606.2336 5584.5173 10.6660 -89986.9328 2001.1734 0.0000 0.0000 0.0000 -76229.4673 0.0000 -76229.4673 -76229.4673 0.0000 -4487.7892 -4470.6712 329585.6008 -4487.7892 -4470.6712 PRESSURE: 1899 -4606.38 -112.525 -97.9699 -112.525 -4640.31 14.8955 -97.9699 14.8955 -4261.9 GPRESSURE: 1899 -4571.44 -120.345 -91.1871 -113.832 -4613.06 18.0481 -86.1919 16.1955 -4239.99 ENERGY: 1899 2561.7750 3610.5794 5584.4975 10.9283 -89994.5426 2003.1737 0.0000 0.0000 0.0000 -76223.5888 0.0000 -76223.5888 -76223.5888 0.0000 -4502.8657 -4474.8323 329585.6008 -4502.8657 -4474.8323 LINE MINIMIZER BRACKET: DX 0.000595063 0.00119013 DU -1.07142 5.87849 DUDX -3971.08 473.49 9449.17 PRESSURE: 1900 -4588.21 -114.117 -91.1064 -114.117 -4623.38 16.8226 -91.1064 16.8226 -4249.98 GPRESSURE: 1900 -4567.51 -120.397 -87.4516 -114.3 -4607.63 19.2162 -82.9292 17.1828 -4236.2 TIMING: 1900 CPU: 19.8119, 0.00999464/step Wall: 19.8119, 0.00999464/step, 0.00583021 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 2554.7108 3606.0818 5584.5232 10.6591 -89986.5301 2001.0929 0.0000 0.0000 0.0000 -76229.4623 0.0000 -76229.4623 -76229.4623 0.0000 -4487.1909 -4470.4482 329585.6008 -4487.1909 -4470.4482 LINE MINIMIZER BRACKET: DX 6.19514e-05 0.00119013 DU -0.00500662 5.87849 DUDX 9.35972 473.49 9449.17 PRESSURE: 1901 -4588.93 -114.025 -91.4462 -114.025 -4624.06 16.7435 -91.4462 16.7435 -4250.38 GPRESSURE: 1901 -4567.72 -120.383 -87.6379 -114.264 -4607.93 19.166 -83.0918 17.1418 -4236.37 ENERGY: 1901 2554.8752 3606.2336 5584.5173 10.6660 -89986.9328 2001.1734 0.0000 0.0000 0.0000 -76229.4673 0.0000 -76229.4673 -76229.4673 0.0000 -4487.7892 -4470.6712 329585.6008 -4487.7892 -4470.6712 LINE MINIMIZER REDUCING GRADIENT FROM 9259.74 TO 9.25974 PRESSURE: 1902 -4585.1 -112.811 -91.6355 -112.811 -4617.58 16.9991 -91.6355 16.9991 -4241.45 GPRESSURE: 1902 -4568.52 -119.906 -88.1049 -114.239 -4608.1 18.8298 -83.8703 16.7401 -4236.08 ENERGY: 1902 2552.0599 3606.1810 5584.3801 10.6975 -89988.2356 2001.5281 0.0000 0.0000 0.0000 -76233.3890 0.0000 -76233.3890 -76233.3890 0.0000 -4481.3747 -4470.9009 329585.6008 -4481.3747 -4470.9009 PRESSURE: 1903 -4583.43 -111.561 -91.9207 -111.561 -4613.21 17.2048 -91.9207 17.2048 -4234.38 GPRESSURE: 1903 -4569.38 -119.419 -88.638 -114.197 -4608.31 18.5231 -84.7165 16.3783 -4235.89 ENERGY: 1903 2550.9423 3606.6483 5584.2828 10.7629 -89989.6146 2002.1139 0.0000 0.0000 0.0000 -76234.8645 0.0000 -76234.8645 -76234.8645 0.0000 -4477.0034 -4471.1922 329585.6008 -4477.0034 -4471.1922 PRESSURE: 1904 -4587.2 -109.206 -92.7206 -109.206 -4610.91 17.2693 -92.7206 17.2693 -4225.83 GPRESSURE: 1904 -4571.94 -118.651 -89.837 -114.318 -4608.97 17.8335 -86.5446 15.5915 -4235.72 ENERGY: 1904 2553.8224 3609.1436 5584.2051 10.9950 -89992.8691 2004.0365 0.0000 0.0000 0.0000 -76230.6665 0.0000 -76230.6665 -76230.6665 0.0000 -4474.6461 -4472.2103 329585.6008 -4474.6461 -4472.2103 LINE MINIMIZER BRACKET: DX 0.00054489 0.00108978 DU -1.47547 4.19796 DUDX -4883.4 -481.025 8438.33 PRESSURE: 1905 -4583.36 -111.321 -91.9747 -111.321 -4612.57 17.2345 -91.9747 17.2345 -4233.22 GPRESSURE: 1905 -4569.58 -119.332 -88.7378 -114.2 -4608.33 18.4641 -84.8785 16.3066 -4235.89 ENERGY: 1905 2550.9228 3606.8041 5584.2681 10.7800 -89989.9088 2002.2599 0.0000 0.0000 0.0000 -76234.8738 0.0000 -76234.8738 -76234.8738 0.0000 -4476.3839 -4471.2692 329585.6008 -4476.3839 -4471.2692 LINE MINIMIZER BRACKET: DX 0.000108978 0.000980801 DU -0.00935628 4.20732 DUDX -481.025 403.417 8438.33 PRESSURE: 1906 -4583.37 -111.418 -91.9702 -111.418 -4612.83 17.2334 -91.9702 17.2334 -4233.68 GPRESSURE: 1906 -4569.49 -119.365 -88.7154 -114.197 -4608.33 18.499 -84.83 16.3468 -4235.88 ENERGY: 1906 2550.9226 3606.7374 5584.2740 10.7728 -89989.7830 2002.1985 0.0000 0.0000 0.0000 -76234.8778 0.0000 -76234.8778 -76234.8778 0.0000 -4476.6246 -4471.2322 329585.6008 -4476.6246 -4471.2322 LINE MINIMIZER BRACKET: DX 6.40504e-05 4.49275e-05 DU -0.0133221 0.00396583 DUDX -481.025 38.8267 403.417 PRESSURE: 1907 -4583.38 -111.437 -91.9775 -111.437 -4612.86 17.237 -91.9775 17.237 -4233.75 GPRESSURE: 1907 -4569.48 -119.376 -88.7208 -114.203 -4608.33 18.5075 -84.831 16.3562 -4235.88 ENERGY: 1907 2550.9235 3606.7281 5584.2748 10.7718 -89989.7666 2002.1899 0.0000 0.0000 0.0000 -76234.8784 0.0000 -76234.8784 -76234.8784 0.0000 -4476.6618 -4471.2285 329585.6008 -4476.6618 -4471.2285 LINE MINIMIZER BRACKET: DX 5.76454e-05 6.40504e-06 DU -0.0139796 0.000657532 DUDX -481.025 -13.1526 38.8267 PRESSURE: 1908 -4583.37 -111.438 -91.9774 -111.438 -4612.85 17.2369 -91.9774 17.2369 -4233.74 GPRESSURE: 1908 -4569.48 -119.377 -88.7209 -114.205 -4608.32 18.5069 -84.8316 16.3556 -4235.88 ENERGY: 1908 2550.9234 3606.7291 5584.2747 10.7719 -89989.7666 2002.1908 0.0000 0.0000 0.0000 -76234.8768 0.0000 -76234.8768 -76234.8768 0.0000 -4476.6562 -4471.2270 329585.6008 -4476.6562 -4471.2270 LINE MINIMIZER BRACKET: DX 5.76454e-05 6.40504e-07 DU -0.0139796 0.00163863 DUDX -481.025 -13.1526 -7.96382 PRESSURE: 1909 -4583.38 -111.437 -91.9775 -111.437 -4612.86 17.237 -91.9775 17.237 -4233.75 GPRESSURE: 1909 -4569.48 -119.376 -88.7208 -114.203 -4608.33 18.5075 -84.8309 16.3562 -4235.88 ENERGY: 1909 2550.9235 3606.7281 5584.2748 10.7718 -89989.7666 2002.1899 0.0000 0.0000 0.0000 -76234.8784 0.0000 -76234.8784 -76234.8784 0.0000 -4476.6618 -4471.2285 329585.6008 -4476.6618 -4471.2285 LINE MINIMIZER REDUCING GRADIENT FROM 9941.72 TO 9.94172 PRESSURE: 1910 -4580.99 -113.075 -91.0059 -113.075 -4614 18.4162 -91.0059 18.4162 -4229.75 GPRESSURE: 1910 -4569.3 -121.305 -88.092 -116.274 -4607.88 19.134 -84.5108 17.4975 -4234.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2549.7106 3607.1066 5584.0456 10.6709 -89993.4596 2002.8950 0.0000 0.0000 0.0000 -76239.0310 0.0000 -76239.0310 -76239.0310 0.0000 -4474.9128 -4470.5443 329585.6008 -4474.9128 -4470.5443 PRESSURE: 1911 -4580.73 -114.822 -90.1827 -114.822 -4617.5 19.6196 -90.1827 19.6196 -4227.59 GPRESSURE: 1911 -4569.1 -123.364 -87.5799 -118.473 -4607.65 19.8495 -84.2975 18.7357 -4233.07 ENERGY: 1911 2550.2995 3608.0582 5583.8484 10.6156 -89997.2657 2003.8587 0.0000 0.0000 0.0000 -76240.5853 0.0000 -76240.5853 -76240.5853 0.0000 -4475.2750 -4469.9432 329585.6008 -4475.2750 -4469.9432 PRESSURE: 1912 -4586.94 -118.274 -88.9124 -118.274 -4631 21.9421 -88.9124 21.9421 -4228.59 GPRESSURE: 1912 -4569 -127.516 -86.8065 -122.883 -4607.28 21.4028 -84.1747 21.311 -4230.19 ENERGY: 1912 2556.9075 3611.6804 5583.5506 10.6443 -90005.1437 2006.6310 0.0000 0.0000 0.0000 -76235.7300 0.0000 -76235.7300 -76235.7300 0.0000 -4482.1770 -4468.8265 329585.6008 -4482.1770 -4468.8265 LINE MINIMIZER BRACKET: DX 0.000538551 0.0010771 DU -1.55434 4.85539 DUDX -5173.41 -371.235 9375.21 PRESSURE: 1913 -4580.99 -115.156 -90.0334 -115.156 -4618.38 19.8709 -90.0334 19.8709 -4227.34 GPRESSURE: 1913 -4569.12 -123.764 -87.4876 -118.898 -4607.53 20.015 -84.2688 19.0005 -4232.76 ENERGY: 1913 2550.6339 3608.3173 5583.8128 10.6100 -89998.0145 2004.0840 0.0000 0.0000 0.0000 -76240.5565 0.0000 -76240.5565 -76240.5565 0.0000 -4475.5687 -4469.8005 329585.6008 -4475.5687 -4469.8005 LINE MINIMIZER BRACKET: DX 0.000538551 0.00010771 DU -1.55434 0.0288823 DUDX -5173.41 -371.235 593.829 PRESSURE: 1914 -4580.8 -114.91 -90.1349 -114.91 -4617.73 19.6771 -90.1349 19.6771 -4227.53 GPRESSURE: 1914 -4569.11 -123.472 -87.5493 -118.587 -4607.6 19.8828 -84.2842 18.7973 -4233 ENERGY: 1914 2550.3892 3608.1311 5583.8379 10.6138 -89997.4844 2003.9230 0.0000 0.0000 0.0000 -76240.5896 0.0000 -76240.5896 -76240.5896 0.0000 -4475.3538 -4469.9031 329585.6008 -4475.3538 -4469.9031 LINE MINIMIZER BRACKET: DX 3.1269e-05 7.64411e-05 DU -0.00422271 0.033105 DUDX -371.235 -91.1086 593.829 PRESSURE: 1915 -4580.82 -114.94 -90.1174 -114.94 -4617.79 19.6917 -90.1174 19.6917 -4227.51 GPRESSURE: 1915 -4569.11 -123.506 -87.536 -118.623 -4607.59 19.8908 -84.2747 18.8123 -4232.98 ENERGY: 1915 2550.4120 3608.1492 5583.8354 10.6133 -89997.5363 2003.9388 0.0000 0.0000 0.0000 -76240.5876 0.0000 -76240.5876 -76240.5876 0.0000 -4475.3722 -4469.8918 329585.6008 -4475.3722 -4469.8918 LINE MINIMIZER BRACKET: DX 3.1269e-05 7.64411e-06 DU -0.00422271 0.00197952 DUDX -371.235 -91.1086 -22.7096 PRESSURE: 1916 -4580.8 -114.91 -90.1349 -114.91 -4617.73 19.6771 -90.1349 19.6771 -4227.53 GPRESSURE: 1916 -4569.11 -123.472 -87.5493 -118.587 -4607.6 19.8828 -84.2842 18.7973 -4233 ENERGY: 1916 2550.3892 3608.1311 5583.8379 10.6138 -89997.4844 2003.9230 0.0000 0.0000 0.0000 -76240.5896 0.0000 -76240.5896 -76240.5896 0.0000 -4475.3538 -4469.9031 329585.6008 -4475.3538 -4469.9031 LINE MINIMIZER REDUCING GRADIENT FROM 8596.53 TO 8.59653 PRESSURE: 1917 -4580.78 -115.199 -92.8129 -115.199 -4621.61 16.9864 -92.8129 16.9864 -4231.43 GPRESSURE: 1917 -4569.33 -121.445 -90.9219 -117.25 -4605.41 17.1682 -87.8735 16.485 -4231.96 ENERGY: 1917 2551.6751 3608.8233 5583.5728 10.5077 -90003.6474 2004.8056 0.0000 0.0000 0.0000 -76244.2629 0.0000 -76244.2629 -76244.2629 0.0000 -4477.9407 -4468.8983 329585.6008 -4477.9407 -4468.8983 PRESSURE: 1918 -4582.72 -115.556 -95.5948 -115.556 -4627.43 14.1138 -95.5948 14.1138 -4237.11 GPRESSURE: 1918 -4569.68 -119.518 -94.394 -116.013 -4603.34 14.3477 -91.5685 14.0596 -4231.09 ENERGY: 1918 2554.6751 3610.0878 5583.3591 10.4842 -90009.9202 2005.9092 0.0000 0.0000 0.0000 -76245.4048 0.0000 -76245.4048 -76245.4048 0.0000 -4482.4198 -4468.0358 329585.6008 -4482.4198 -4468.0358 PRESSURE: 1919 -4592.51 -116.476 -101.093 -116.476 -4645.01 8.2508 -101.093 8.2508 -4253.79 GPRESSURE: 1919 -4570.82 -116.016 -101.258 -113.881 -4599.68 8.79977 -98.8697 9.3381 -4229.88 ENERGY: 1919 2565.8226 3614.3348 5583.0862 10.6847 -90022.8838 2008.8366 0.0000 0.0000 0.0000 -76240.1189 0.0000 -76240.1189 -76240.1189 0.0000 -4497.1028 -4466.7920 329585.6008 -4497.1028 -4466.7920 LINE MINIMIZER BRACKET: DX 0.000575672 0.00115134 DU -1.14193 5.28589 DUDX -4204.89 208.729 9126.11 PRESSURE: 1920 -4582.47 -115.527 -95.3258 -115.527 -4626.76 14.4062 -95.3258 14.4062 -4236.47 GPRESSURE: 1920 -4569.67 -119.715 -94.0566 -116.14 -4603.54 14.6319 -91.2084 14.3039 -4231.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2554.2980 3609.9356 5583.3781 10.4828 -90009.2987 2005.7885 0.0000 0.0000 0.0000 -76245.4157 0.0000 -76245.4157 -76245.4157 0.0000 -4481.8997 -4468.1284 329585.6008 -4481.8997 -4468.1284 LINE MINIMIZER BRACKET: DX 0.000518105 5.75672e-05 DU -1.15281 0.0108849 DUDX -4204.89 -233.75 208.729 PRESSURE: 1921 -4582.55 -115.536 -95.3997 -115.536 -4626.95 14.3239 -95.3997 14.3239 -4236.65 GPRESSURE: 1921 -4569.69 -119.661 -94.1495 -116.106 -4603.49 14.551 -91.3071 14.2346 -4231.16 ENERGY: 1921 2554.4005 3609.9771 5583.3728 10.4831 -90009.4785 2005.8217 0.0000 0.0000 0.0000 -76245.4234 0.0000 -76245.4234 -76245.4234 0.0000 -4482.0512 -4468.1122 329585.6008 -4482.0512 -4468.1122 LINE MINIMIZER BRACKET: DX 1.59122e-05 4.16551e-05 DU -0.00769352 0.0185784 DUDX -233.75 -111.392 208.729 PRESSURE: 1922 -4582.56 -115.537 -95.4209 -115.537 -4627 14.3053 -95.4209 14.3053 -4236.7 GPRESSURE: 1922 -4569.68 -119.646 -94.1756 -116.096 -4603.48 14.5326 -91.3351 14.2197 -4231.15 ENERGY: 1922 2554.4275 3609.9880 5583.3714 10.4832 -90009.5219 2005.8304 0.0000 0.0000 0.0000 -76245.4214 0.0000 -76245.4214 -76245.4214 0.0000 -4482.0868 -4468.1038 329585.6008 -4482.0868 -4468.1038 LINE MINIMIZER BRACKET: DX 1.59122e-05 4.16551e-06 DU -0.00769352 0.00198593 DUDX -233.75 -111.392 -79.359 PRESSURE: 1923 -4582.55 -115.536 -95.3997 -115.536 -4626.95 14.3239 -95.3997 14.3239 -4236.65 GPRESSURE: 1923 -4569.69 -119.661 -94.1495 -116.106 -4603.49 14.551 -91.3071 14.2346 -4231.16 ENERGY: 1923 2554.4005 3609.9771 5583.3728 10.4831 -90009.4785 2005.8217 0.0000 0.0000 0.0000 -76245.4234 0.0000 -76245.4234 -76245.4234 0.0000 -4482.0512 -4468.1122 329585.6008 -4482.0512 -4468.1122 LINE MINIMIZER REDUCING GRADIENT FROM 9903.46 TO 9.90346 PRESSURE: 1924 -4576.02 -116.864 -92.1107 -116.864 -4622.94 13.622 -92.1107 13.622 -4239.16 GPRESSURE: 1924 -4567.47 -117.908 -92.9464 -115.84 -4602.73 13.7713 -90.6647 13.5981 -4234.69 ENERGY: 1924 2554.9393 3609.5479 5583.1803 10.4152 -90014.4775 2007.0286 0.0000 0.0000 0.0000 -76249.3661 0.0000 -76249.3661 -76249.3661 0.0000 -4479.3754 -4468.2948 329585.6008 -4479.3754 -4468.2948 PRESSURE: 1925 -4571.91 -118.146 -88.9074 -118.146 -4621.29 12.8461 -88.9074 12.8461 -4243.54 GPRESSURE: 1925 -4565.56 -116.151 -91.7987 -115.555 -4602.24 12.9842 -90.0745 12.9441 -4238.32 ENERGY: 1925 2557.2487 3609.7636 5583.0313 10.3918 -90019.6753 2008.4811 0.0000 0.0000 0.0000 -76250.7588 0.0000 -76250.7588 -76250.7588 0.0000 -4478.9168 -4468.7076 329585.6008 -4478.9168 -4468.7076 PRESSURE: 1926 -4570.31 -120.987 -82.8218 -120.987 -4624.2 11.1002 -82.8218 11.1002 -4257.64 GPRESSURE: 1926 -4562.12 -113.038 -89.6872 -115.379 -4601.25 11.3084 -89.0899 11.5692 -4245.57 ENERGY: 1926 2567.1827 3612.1320 5582.8626 10.4739 -90030.2162 2012.1938 0.0000 0.0000 0.0000 -76245.3713 0.0000 -76245.3713 -76245.3713 0.0000 -4484.0496 -4469.6474 329585.6008 -4484.0496 -4469.6474 LINE MINIMIZER BRACKET: DX 0.000531203 0.00106241 DU -1.39272 5.38754 DUDX -4957.06 13.7245 10065.9 PRESSURE: 1927 -4572.21 -118.005 -89.2132 -118.005 -4621.36 12.9199 -89.2132 12.9199 -4243 GPRESSURE: 1927 -4565.73 -116.312 -91.9008 -115.569 -4602.29 13.0574 -90.1214 13.0028 -4237.94 ENERGY: 1927 2556.9381 3609.7130 5583.0442 10.3922 -90019.1411 2008.3243 0.0000 0.0000 0.0000 -76250.7293 0.0000 -76250.7293 -76250.7293 0.0000 -4478.8570 -4468.6504 329585.6008 -4478.8570 -4468.6504 LINE MINIMIZER BRACKET: DX 5.31203e-05 0.00106241 DU -0.0295491 5.38754 DUDX -484.667 13.7245 10065.9 PRESSURE: 1928 -4571.95 -118.128 -88.9379 -118.128 -4621.29 12.8578 -88.9379 12.8578 -4243.5 GPRESSURE: 1928 -4565.59 -116.163 -91.8096 -115.552 -4602.23 12.9967 -90.0795 12.9544 -4238.29 ENERGY: 1928 2557.2169 3609.7582 5583.0325 10.3919 -90019.6241 2008.4653 0.0000 0.0000 0.0000 -76250.7594 0.0000 -76250.7594 -76250.7594 0.0000 -4478.9125 -4468.7044 329585.6008 -4478.9125 -4468.7044 LINE MINIMIZER BRACKET: DX 4.78082e-05 5.31203e-06 DU -0.0300705 0.000521384 DUDX -484.667 -36.153 13.7245 PRESSURE: 1929 -4571.95 -118.13 -88.9338 -118.13 -4621.29 12.8563 -88.9338 12.8563 -4243.5 GPRESSURE: 1929 -4565.59 -116.161 -91.8081 -115.552 -4602.23 12.9952 -90.0785 12.9529 -4238.29 ENERGY: 1929 2557.2211 3609.7590 5583.0324 10.3919 -90019.6310 2008.4674 0.0000 0.0000 0.0000 -76250.7593 0.0000 -76250.7593 -76250.7593 0.0000 -4478.9131 -4468.7047 329585.6008 -4478.9131 -4468.7047 LINE MINIMIZER BRACKET: DX 4.78082e-05 7.14962e-07 DU -0.0300705 3.94225e-05 DUDX -484.667 -36.153 -29.4379 PRESSURE: 1930 -4571.95 -118.128 -88.9379 -118.128 -4621.29 12.8578 -88.9379 12.8578 -4243.5 GPRESSURE: 1930 -4565.59 -116.163 -91.8096 -115.552 -4602.23 12.9967 -90.0795 12.9544 -4238.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2557.2169 3609.7582 5583.0325 10.3919 -90019.6241 2008.4653 0.0000 0.0000 0.0000 -76250.7594 0.0000 -76250.7594 -76250.7594 0.0000 -4478.9125 -4468.7044 329585.6008 -4478.9125 -4468.7044 LINE MINIMIZER REDUCING GRADIENT FROM 9900.11 TO 9.90011 PRESSURE: 1931 -4562.95 -122.594 -88.7166 -122.594 -4611.92 14.1744 -88.7166 14.1744 -4239.82 GPRESSURE: 1931 -4564.5 -119.437 -92.1156 -119.91 -4604.38 14.3867 -90.8219 13.8822 -4239.91 ENERGY: 1931 2554.9523 3608.3019 5582.8831 10.2527 -90021.2954 2010.2075 0.0000 0.0000 0.0000 -76254.6979 0.0000 -76254.6979 -76254.6979 0.0000 -4471.5611 -4469.5989 329585.6008 -4471.5611 -4469.5989 PRESSURE: 1932 -4556.13 -127.141 -88.5243 -127.141 -4604.66 15.5192 -88.5243 15.5192 -4237.92 GPRESSURE: 1932 -4563.5 -122.859 -92.4049 -124.423 -4606.55 15.8549 -91.5468 14.8862 -4241.48 ENERGY: 1932 2554.4104 3607.4846 5582.7694 10.1453 -90023.0053 2012.2060 0.0000 0.0000 0.0000 -76255.9896 0.0000 -76255.9896 -76255.9896 0.0000 -4466.2368 -4470.5104 329585.6008 -4466.2368 -4470.5104 PRESSURE: 1933 -4549.36 -136.283 -88.3088 -136.283 -4596.78 18.098 -88.3088 18.098 -4239.86 GPRESSURE: 1933 -4562.02 -129.965 -92.9711 -133.682 -4611.26 18.7879 -92.9734 16.8708 -4244.79 ENERGY: 1933 2558.5281 3607.7676 5582.6490 10.0260 -90026.8751 2017.0405 0.0000 0.0000 0.0000 -76250.8640 0.0000 -76250.8640 -76250.8640 0.0000 -4461.9986 -4472.6903 329585.6008 -4461.9986 -4472.6903 LINE MINIMIZER BRACKET: DX 0.000525744 0.00105149 DU -1.29178 5.12568 DUDX -5031.75 -122.411 9857.81 PRESSURE: 1934 -4555.05 -128.069 -88.4946 -128.069 -4603.48 15.78 -88.4946 15.78 -4237.76 GPRESSURE: 1934 -4563.32 -123.571 -92.4632 -125.351 -4607.01 16.1447 -91.6876 15.0811 -4241.79 ENERGY: 1934 2554.5093 3607.3978 5582.7509 10.1276 -90023.3647 2012.6378 0.0000 0.0000 0.0000 -76255.9412 0.0000 -76255.9412 -76255.9412 0.0000 -4465.4289 -4470.7059 329585.6008 -4465.4289 -4470.7059 LINE MINIMIZER BRACKET: DX 0.000525744 0.000105149 DU -1.29178 0.048458 DUDX -5031.75 -122.411 865.023 PRESSURE: 1935 -4556.01 -127.235 -88.5241 -127.235 -4604.53 15.552 -88.5241 15.552 -4237.92 GPRESSURE: 1935 -4563.48 -122.929 -92.4143 -124.516 -4606.59 15.8905 -91.5646 14.9119 -4241.54 ENERGY: 1935 2554.4175 3607.4743 5582.7674 10.1434 -90023.0472 2012.2508 0.0000 0.0000 0.0000 -76255.9938 0.0000 -76255.9938 -76255.9938 0.0000 -4466.1531 -4470.5360 329585.6008 -4466.1531 -4470.5360 LINE MINIMIZER BRACKET: DX 1.10339e-05 9.41149e-05 DU -0.00418867 0.0526467 DUDX -122.411 -19.0062 865.023 PRESSURE: 1936 -4555.9 -127.329 -88.5191 -127.329 -4604.4 15.5785 -88.5191 15.5785 -4237.9 GPRESSURE: 1936 -4563.45 -123.004 -92.4172 -124.61 -4606.61 15.9196 -91.5755 14.932 -4241.56 ENERGY: 1936 2554.4242 3607.4657 5582.7657 10.1418 -90023.0675 2012.2891 0.0000 0.0000 0.0000 -76255.9811 0.0000 -76255.9811 -76255.9811 0.0000 -4466.0645 -4470.5404 329585.6008 -4466.0645 -4470.5404 LINE MINIMIZER BRACKET: DX 1.10339e-05 9.41149e-06 DU -0.00418867 0.012751 DUDX -122.411 -19.0062 69.29 PRESSURE: 1937 -4556 -127.247 -88.5216 -127.247 -4604.52 15.5581 -88.5216 15.5581 -4237.92 GPRESSURE: 1937 -4563.48 -122.94 -92.4126 -124.528 -4606.61 15.8968 -91.5639 14.9173 -4241.54 ENERGY: 1937 2554.4182 3607.4734 5582.7672 10.1432 -90023.0543 2012.2546 0.0000 0.0000 0.0000 -76255.9977 0.0000 -76255.9977 -76255.9977 0.0000 -4466.1503 -4470.5423 329585.6008 -4466.1503 -4470.5423 LINE MINIMIZER BRACKET: DX 9.41149e-07 8.47034e-06 DU -0.00389241 0.0166434 DUDX -19.0062 -10.1679 69.29 PRESSURE: 1938 -4555.99 -127.258 -88.521 -127.258 -4604.51 15.5623 -88.521 15.5623 -4237.92 GPRESSURE: 1938 -4563.48 -122.949 -92.4127 -124.539 -4606.61 15.9016 -91.5647 14.921 -4241.54 ENERGY: 1938 2554.4187 3607.4726 5582.7671 10.1431 -90023.0565 2012.2580 0.0000 0.0000 0.0000 -76255.9969 0.0000 -76255.9969 -76255.9969 0.0000 -4466.1427 -4470.5431 329585.6008 -4466.1427 -4470.5431 LINE MINIMIZER BRACKET: DX 9.41149e-07 8.47034e-07 DU -0.00389241 0.000815916 DUDX -19.0062 -10.1679 -2.22418 PRESSURE: 1939 -4556 -127.247 -88.5216 -127.247 -4604.52 15.5581 -88.5216 15.5581 -4237.92 GPRESSURE: 1939 -4563.48 -122.94 -92.4127 -124.528 -4606.61 15.8968 -91.5639 14.9173 -4241.54 ENERGY: 1939 2554.4182 3607.4734 5582.7672 10.1432 -90023.0543 2012.2546 0.0000 0.0000 0.0000 -76255.9977 0.0000 -76255.9977 -76255.9977 0.0000 -4466.1503 -4470.5423 329585.6008 -4466.1503 -4470.5423 LINE MINIMIZER REDUCING GRADIENT FROM 8779.78 TO 8.77978 PRESSURE: 1940 -4554.85 -126.421 -91.0562 -126.421 -4601.72 19.6862 -91.0562 19.6862 -4241.35 GPRESSURE: 1940 -4564.96 -122.755 -92.3684 -124.96 -4605.35 21.3233 -92.1605 19.0946 -4243.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2552.6787 3607.0048 5582.6308 10.0827 -90026.0121 2014.0102 0.0000 0.0000 0.0000 -76259.6050 0.0000 -76259.6050 -76259.6050 0.0000 -4465.9717 -4471.3297 329585.6008 -4465.9717 -4471.3297 PRESSURE: 1941 -4555.6 -125.672 -93.6792 -125.672 -4600.82 23.6112 -93.6792 23.6112 -4246.59 GPRESSURE: 1941 -4566.47 -122.696 -92.385 -125.499 -4604.15 26.6244 -92.8141 23.1392 -4245.97 ENERGY: 1941 2552.5531 3607.1995 5582.5511 10.1172 -90029.0042 2015.9749 0.0000 0.0000 0.0000 -76260.6084 0.0000 -76260.6084 -76260.6084 0.0000 -4467.6698 -4472.1973 329585.6008 -4467.6698 -4472.1973 PRESSURE: 1942 -4563.02 -124.127 -99.0156 -124.127 -4605.2 31.2842 -99.0156 31.2842 -4262.24 GPRESSURE: 1942 -4569.85 -122.693 -92.3809 -126.676 -4602.37 37.2509 -94.121 31.2421 -4250.67 ENERGY: 1942 2557.1706 3609.5753 5582.5610 10.4731 -90035.2296 2020.5793 0.0000 0.0000 0.0000 -76254.8704 0.0000 -76254.8704 -76254.8704 0.0000 -4476.8179 -4474.2949 329585.6008 -4476.8179 -4474.2949 LINE MINIMIZER BRACKET: DX 0.000552516 0.00110503 DU -1.00345 5.73806 DUDX -4192.33 421.229 9758.86 PRESSURE: 1943 -4555.45 -125.757 -93.429 -125.757 -4600.84 23.2107 -93.429 23.2107 -4246.03 GPRESSURE: 1943 -4566.34 -122.71 -92.3979 -125.455 -4604.28 26.0816 -92.7592 22.7236 -4245.78 ENERGY: 1943 2552.4929 3607.1502 5582.5565 10.1094 -90028.7231 2015.7687 0.0000 0.0000 0.0000 -76260.6454 0.0000 -76260.6454 -76260.6454 0.0000 -4467.4389 -4472.1307 329585.6008 -4467.4389 -4472.1307 LINE MINIMIZER BRACKET: DX 0.000497264 5.52516e-05 DU -1.04038 0.03693 DUDX -4192.33 -41.477 421.229 PRESSURE: 1944 -4555.45 -125.751 -93.4573 -125.751 -4600.83 23.2502 -93.4573 23.2502 -4246.08 GPRESSURE: 1944 -4566.33 -122.711 -92.3996 -125.461 -4604.26 26.1348 -92.7678 22.7649 -4245.79 ENERGY: 1944 2552.4982 3607.1548 5582.5560 10.1102 -90028.7429 2015.7892 0.0000 0.0000 0.0000 -76260.6345 0.0000 -76260.6345 -76260.6345 0.0000 -4467.4514 -4472.1277 329585.6008 -4467.4514 -4472.1277 LINE MINIMIZER BRACKET: DX 0.000497264 5.52516e-06 DU -1.04038 0.0108097 DUDX -4192.33 -41.477 4.77413 LINE MINIMIZER REDUCING GRADIENT FROM 7419.67 TO 7.41967 PRESSURE: 1945 -4562.68 -122.874 -93.7211 -122.874 -4609.4 20.9155 -93.7211 20.9155 -4254.43 GPRESSURE: 1945 -4566.6 -120.848 -91.5411 -124.481 -4603.37 24.9941 -93.2753 20.5453 -4247.83 ENERGY: 1945 2553.7848 3607.8290 5582.4342 10.1918 -90035.3302 2017.3739 0.0000 0.0000 0.0000 -76263.7164 0.0000 -76263.7164 -76263.7164 0.0000 -4475.5043 -4472.6022 329585.6008 -4475.5043 -4472.6022 PRESSURE: 1946 -4571.73 -120.049 -93.9619 -120.049 -4619.78 18.4629 -93.9619 18.4629 -4264.44 GPRESSURE: 1946 -4567.07 -119.071 -90.6162 -123.58 -4602.73 23.7772 -93.7045 18.2624 -4250.1 ENERGY: 1946 2556.8260 3609.0729 5582.3417 10.3071 -90042.0446 2019.1163 0.0000 0.0000 0.0000 -76264.3806 0.0000 -76264.3806 -76264.3806 0.0000 -4485.3164 -4473.3034 329585.6008 -4485.3164 -4473.3034 PRESSURE: 1947 -4595.34 -114.42 -94.6768 -114.42 -4645.7 13.3329 -94.6768 13.3329 -4289.32 GPRESSURE: 1947 -4568.69 -115.635 -88.8392 -121.922 -4601.94 21.2676 -94.5985 13.5909 -4255.24 ENERGY: 1947 2568.1708 3613.2706 5582.2430 10.6370 -90055.7945 2023.1040 0.0000 0.0000 0.0000 -76258.3690 0.0000 -76258.3690 -76258.3690 0.0000 -4510.1212 -4475.2920 329585.6008 -4510.1212 -4475.2920 LINE MINIMIZER BRACKET: DX 0.000593037 0.00118607 DU -0.66411 6.01155 DUDX -3260.05 906.559 9281.61 PRESSURE: 1948 -4569.55 -120.684 -93.8839 -120.684 -4617.33 19.0685 -93.8839 19.0685 -4262.07 GPRESSURE: 1948 -4566.95 -119.467 -90.8035 -123.783 -4602.88 24.1062 -93.593 18.8268 -4249.58 ENERGY: 1948 2555.9935 3608.7452 5582.3599 10.2784 -90040.5417 2018.7125 0.0000 0.0000 0.0000 -76264.4523 0.0000 -76264.4523 -76264.4523 0.0000 -4482.9810 -4473.1392 329585.6008 -4482.9810 -4473.1392 LINE MINIMIZER BRACKET: DX 0.000460382 0.000132654 DU -0.73585 0.0717406 DUDX -3260.05 -26.3066 906.559 PRESSURE: 1949 -4569.75 -120.614 -93.8887 -120.614 -4617.55 19.006 -93.8887 19.006 -4262.3 GPRESSURE: 1949 -4566.96 -119.421 -90.7814 -123.757 -4602.85 24.0717 -93.6016 18.7686 -4249.64 ENERGY: 1949 2556.0728 3608.7767 5582.3580 10.2812 -90040.6850 2018.7525 0.0000 0.0000 0.0000 -76264.4439 0.0000 -76264.4439 -76264.4439 0.0000 -4483.2028 -4473.1471 329585.6008 -4483.2028 -4473.1471 LINE MINIMIZER BRACKET: DX 0.000460382 1.32654e-05 DU -0.73585 0.00841386 DUDX -3260.05 -26.3066 66.931 PRESSURE: 1950 -4569.57 -120.674 -93.8834 -120.674 -4617.35 19.0597 -93.8834 19.0597 -4262.09 GPRESSURE: 1950 -4566.96 -119.459 -90.8003 -123.778 -4602.88 24.1001 -93.5932 18.8185 -4249.59 TIMING: 1950 CPU: 20.3129, 0.0100197/step Wall: 20.3129, 0.0100197/step, 0.00570566 hours remaining, 3688.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 2556.0013 3608.7483 5582.3597 10.2787 -90040.5583 2018.7165 0.0000 0.0000 0.0000 -76264.4538 0.0000 -76264.4538 -76264.4538 0.0000 -4483.0058 -4473.1426 329585.6008 -4483.0058 -4473.1426 LINE MINIMIZER BRACKET: DX 1.32654e-06 1.19389e-05 DU -0.00146402 0.00987789 DUDX -26.3066 -16.997 66.931 PRESSURE: 1951 -4569.6 -120.668 -93.8833 -120.668 -4617.38 19.0534 -93.8833 19.0534 -4262.11 GPRESSURE: 1951 -4566.96 -119.455 -90.7978 -123.775 -4602.88 24.0963 -93.5934 18.8128 -4249.59 ENERGY: 1951 2556.0085 3608.7511 5582.3595 10.2789 -90040.5728 2018.7201 0.0000 0.0000 0.0000 -76264.4547 0.0000 -76264.4547 -76264.4547 0.0000 -4483.0276 -4473.1453 329585.6008 -4483.0276 -4473.1453 LINE MINIMIZER BRACKET: DX 1.19389e-06 1.0745e-05 DU -0.000893941 0.0107718 DUDX -16.997 -8.614 66.931 PRESSURE: 1952 -4569.61 -120.665 -93.8825 -120.665 -4617.39 19.0487 -93.8825 19.0487 -4262.13 GPRESSURE: 1952 -4566.96 -119.454 -90.795 -123.776 -4602.87 24.0938 -93.593 18.8085 -4249.6 ENERGY: 1952 2556.0149 3608.7537 5582.3594 10.2792 -90040.5827 2018.7233 0.0000 0.0000 0.0000 -76264.4523 0.0000 -76264.4523 -76264.4523 0.0000 -4483.0436 -4473.1439 329585.6008 -4483.0436 -4473.1439 LINE MINIMIZER BRACKET: DX 1.19389e-06 1.0745e-06 DU -0.000893941 0.0023577 DUDX -16.997 -8.614 -1.04948 PRESSURE: 1953 -4569.6 -120.668 -93.8833 -120.668 -4617.38 19.0534 -93.8833 19.0534 -4262.11 GPRESSURE: 1953 -4566.96 -119.455 -90.7978 -123.775 -4602.88 24.0963 -93.5934 18.8128 -4249.59 ENERGY: 1953 2556.0085 3608.7511 5582.3595 10.2789 -90040.5728 2018.7201 0.0000 0.0000 0.0000 -76264.4547 0.0000 -76264.4547 -76264.4547 0.0000 -4483.0276 -4473.1453 329585.6008 -4483.0276 -4473.1453 LINE MINIMIZER REDUCING GRADIENT FROM 8583.88 TO 8.58388 PRESSURE: 1954 -4579.44 -123.041 -93.3587 -123.041 -4629.04 19.142 -93.3587 19.142 -4271.6 GPRESSURE: 1954 -4568.42 -123.426 -90.7902 -127.865 -4608.54 23.7521 -94.5387 18.2043 -4254.46 ENERGY: 1954 2557.2195 3609.3111 5582.1685 10.3270 -90047.9770 2020.6591 0.0000 0.0000 0.0000 -76268.2918 0.0000 -76268.2918 -76268.2918 0.0000 -4493.3591 -4477.1387 329585.6008 -4493.3591 -4477.1387 PRESSURE: 1955 -4591.14 -125.456 -92.8124 -125.456 -4642.52 19.1839 -92.8124 19.1839 -4282.7 GPRESSURE: 1955 -4569.93 -127.481 -90.7074 -132.03 -4614.28 23.3781 -95.4117 17.5681 -4259.38 ENERGY: 1955 2559.6464 3610.2424 5581.9997 10.4057 -90055.4354 2022.7644 0.0000 0.0000 0.0000 -76270.3769 0.0000 -76270.3769 -76270.3769 0.0000 -4505.4539 -4481.1974 329585.6008 -4505.4539 -4481.1974 PRESSURE: 1956 -4619.9 -130.116 -92.1043 -130.116 -4674.67 19.4781 -92.1043 19.4781 -4309.8 GPRESSURE: 1956 -4572.89 -135.527 -90.7342 -140.317 -4625.74 22.8581 -97.35 16.531 -4269.43 ENERGY: 1956 2568.1609 3613.2209 5581.7297 10.6559 -90070.4168 2027.5084 0.0000 0.0000 0.0000 -76269.1410 0.0000 -76269.1410 -76269.1410 0.0000 -4534.7904 -4489.3518 329585.6008 -4534.7904 -4489.3518 LINE MINIMIZER BRACKET: DX 0.000545152 0.0010903 DU -2.08502 1.23585 DUDX -5439.62 -2276.39 4133.96 PRESSURE: 1957 -4600.02 -127.028 -92.5636 -127.028 -4652.46 19.2626 -92.5636 19.2626 -4291.16 GPRESSURE: 1957 -4571 -130.165 -90.7341 -134.795 -4618.09 23.186 -96.077 17.202 -4262.84 ENERGY: 1957 2561.9445 3611.0709 5581.8995 10.4754 -90060.4777 2024.2667 0.0000 0.0000 0.0000 -76270.8207 0.0000 -76270.8207 -76270.8207 0.0000 -4514.5450 -4483.9756 329585.6008 -4514.5450 -4483.9756 LINE MINIMIZER BRACKET: DX 0.000363936 0.000726367 DU -0.44383 1.67968 DUDX -2276.39 -151.243 4133.96 PRESSURE: 1958 -4601.89 -127.394 -92.5036 -127.394 -4654.52 19.2584 -92.5036 19.2584 -4292.9 GPRESSURE: 1958 -4571.21 -130.754 -90.7262 -135.403 -4618.83 23.1274 -96.1928 17.1072 -4263.5 ENERGY: 1958 2562.4682 3611.2562 5581.8807 10.4910 -90061.4723 2024.5760 0.0000 0.0000 0.0000 -76270.8001 0.0000 -76270.8001 -76270.8001 0.0000 -4516.4358 -4484.5153 329585.6008 -4516.4358 -4484.5153 LINE MINIMIZER BRACKET: DX 0.000363936 7.26367e-05 DU -0.44383 0.0205597 DUDX -2276.39 -151.243 274.74 PRESSURE: 1959 -4600.32 -127.092 -92.5491 -127.092 -4652.79 19.2712 -92.5491 19.2712 -4291.44 GPRESSURE: 1959 -4571.02 -130.266 -90.7286 -134.901 -4618.2 23.1845 -96.0935 17.1944 -4262.93 ENERGY: 1959 2562.0341 3611.1027 5581.8962 10.4781 -90060.6327 2024.3203 0.0000 0.0000 0.0000 -76270.8013 0.0000 -76270.8013 -76270.8013 0.0000 -4514.8507 -4484.0485 329585.6008 -4514.8507 -4484.0485 LINE MINIMIZER BRACKET: DX 0.000363936 1.26479e-05 DU -0.44383 0.0194254 DUDX -2276.39 -151.243 -77.0834 PRESSURE: 1960 -4600.02 -127.028 -92.5636 -127.028 -4652.46 19.2626 -92.5636 19.2626 -4291.16 GPRESSURE: 1960 -4571 -130.165 -90.7341 -134.795 -4618.09 23.186 -96.077 17.202 -4262.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2561.9445 3611.0709 5581.8995 10.4754 -90060.4777 2024.2667 0.0000 0.0000 0.0000 -76270.8207 0.0000 -76270.8207 -76270.8207 0.0000 -4514.5450 -4483.9756 329585.6008 -4514.5450 -4483.9756 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 13381 TO 13.381 PRESSURE: 1961 -4446.6 -92.641 -85.7532 -92.641 -4477.25 41.3384 -85.7532 41.3384 -4085.78 GPRESSURE: 1961 -4556.71 -85.3763 -82.4901 -80.0674 -4588.01 41.0147 -76.8931 47.975 -4183.33 ENERGY: 1961 2635.4220 3624.5521 5582.0077 10.0573 -90019.9576 2019.2503 0.0000 0.0000 0.0000 -76148.6682 0.0000 -76148.6682 -76148.6682 0.0000 -4336.5425 -4442.6843 329585.6008 -4336.5425 -4442.6843 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 122.152 DUDX -13381 -13381 72965.3 PRESSURE: 1962 -4573.31 -121.896 -91.7432 -121.896 -4622.21 22.8433 -91.7432 22.8433 -4254.8 GPRESSURE: 1962 -4567.06 -123.232 -89.7779 -126.346 -4611.55 26.037 -93.3975 22.0401 -4247.55 ENERGY: 1962 2554.4735 3609.3950 5581.7708 10.2547 -90054.2117 2023.2420 0.0000 0.0000 0.0000 -76275.0756 0.0000 -76275.0756 -76275.0756 0.0000 -4483.4387 -4475.3881 329585.6008 -4483.4387 -4475.3881 LINE MINIMIZER BRACKET: DX 0.000634309 0.00346169 DU -4.25494 126.407 DUDX -13381 -4.54571 72965.3 LINE MINIMIZER REDUCING GRADIENT FROM 7810.75 TO 7.81075 PRESSURE: 1963 -4557.43 -125.748 -90.6868 -125.748 -4603.15 21.7216 -90.6868 21.7216 -4240.46 GPRESSURE: 1963 -4566.05 -124.65 -89.636 -126.84 -4606.58 24.1672 -91.7752 21.679 -4244.17 ENERGY: 1963 2550.7491 3608.5771 5581.7242 10.1198 -90052.7221 2022.9646 0.0000 0.0000 0.0000 -76278.5874 0.0000 -76278.5874 -76278.5874 0.0000 -4467.0137 -4472.2668 329585.6008 -4467.0137 -4472.2668 PRESSURE: 1964 -4542.12 -129.646 -89.62 -129.646 -4584.57 20.5841 -89.62 20.5841 -4226.67 GPRESSURE: 1964 -4565.27 -126.128 -89.4751 -127.395 -4601.77 22.2905 -90.1448 21.3014 -4241.06 ENERGY: 1964 2548.6703 3608.5229 5581.7092 10.0265 -90051.2722 2022.7649 0.0000 0.0000 0.0000 -76279.5784 0.0000 -76279.5784 -76279.5784 0.0000 -4451.1187 -4469.3636 329585.6008 -4451.1187 -4469.3636 PRESSURE: 1965 -4512.96 -137.618 -87.4621 -137.618 -4548.88 18.337 -87.4621 18.337 -4200.48 GPRESSURE: 1965 -4564.17 -129.317 -89.1132 -128.726 -4592.65 18.588 -86.8636 20.5777 -4235.37 ENERGY: 1965 2549.4469 3610.7091 5581.7767 9.9690 -90048.3630 2022.5963 0.0000 0.0000 0.0000 -76273.8650 0.0000 -76273.8650 -76273.8650 0.0000 -4420.7715 -4464.0669 329585.6008 -4420.7715 -4464.0669 LINE MINIMIZER BRACKET: DX 0.000617388 0.00123478 DU -0.991034 5.71341 DUDX -3676.07 460.709 8741.36 PRESSURE: 1966 -4543.83 -129.212 -89.74 -129.212 -4586.63 20.7168 -89.74 20.7168 -4228.2 GPRESSURE: 1966 -4565.37 -125.963 -89.4951 -127.333 -4602.31 22.5054 -90.3281 21.3491 -4241.41 ENERGY: 1966 2548.8206 3608.4911 5581.7093 10.0348 -90051.4480 2022.7833 0.0000 0.0000 0.0000 -76279.6089 0.0000 -76279.6089 -76279.6089 0.0000 -4452.8837 -4469.6952 329585.6008 -4452.8837 -4469.6952 LINE MINIMIZER BRACKET: DX 0.000548547 6.88402e-05 DU -1.02153 0.0304995 DUDX -3676.07 -0.649603 460.709 LINE MINIMIZER REDUCING GRADIENT FROM 8474.06 TO 8.47406 PRESSURE: 1967 -4540.72 -128.345 -88.2571 -128.345 -4590.69 20.0745 -88.2571 20.0745 -4231.8 GPRESSURE: 1967 -4560.16 -124.492 -89.7257 -125.188 -4600.97 21.2885 -89.7743 21.0051 -4241.43 ENERGY: 1967 2550.5025 3609.3679 5581.7109 10.0301 -90057.1010 2022.8152 0.0000 0.0000 0.0000 -76282.6745 0.0000 -76282.6745 -76282.6745 0.0000 -4454.4012 -4467.5179 329585.6008 -4454.4012 -4467.5179 PRESSURE: 1968 -4538.05 -127.456 -86.7561 -127.456 -4595.09 19.4263 -86.7561 19.4263 -4235.87 GPRESSURE: 1968 -4555.1 -123.024 -89.9452 -123.039 -4599.68 20.0818 -89.2086 20.6649 -4241.64 ENERGY: 1968 2553.2390 3610.6809 5581.7263 10.0346 -90062.8211 2022.9342 0.0000 0.0000 0.0000 -76284.2060 0.0000 -76284.2060 -76284.2060 0.0000 -4456.3377 -4465.4760 329585.6008 -4456.3377 -4465.4760 PRESSURE: 1969 -4533.7 -125.807 -83.7007 -125.807 -4605.11 18.1548 -83.7007 18.1548 -4245 GPRESSURE: 1969 -4545.11 -120.287 -90.3476 -118.913 -4597.49 17.7341 -88.0446 20.0509 -4242.2 ENERGY: 1969 2561.8738 3614.6158 5581.7988 10.0712 -90074.2897 2023.4296 0.0000 0.0000 0.0000 -76282.5004 0.0000 -76282.5004 -76282.5004 0.0000 -4461.2686 -4461.5992 329585.6008 -4461.2686 -4461.5992 LINE MINIMIZER BRACKET: DX 0.00046308 0.000926161 DU -1.53157 1.70564 DUDX -5033.11 -1595.09 5272.44 PRESSURE: 1970 -4536.93 -127.057 -86.0497 -127.057 -4597.27 19.1323 -86.0497 19.1323 -4237.85 GPRESSURE: 1970 -4552.77 -122.363 -90.0389 -122.061 -4599.14 19.5318 -88.938 20.519 -4241.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2554.8673 3611.4386 5581.7382 10.0398 -90065.4755 2023.0187 0.0000 0.0000 0.0000 -76284.3729 0.0000 -76284.3729 -76284.3729 0.0000 -4457.3519 -4464.5481 329585.6008 -4457.3519 -4464.5481 LINE MINIMIZER BRACKET: DX 0.00021493 0.00071123 DU -0.166869 1.87251 DUDX -1595.09 -0.366578 5272.44 LINE MINIMIZER REDUCING GRADIENT FROM 9950.71 TO 9.95071 PRESSURE: 1971 -4544.53 -125.274 -86.6469 -125.274 -4604.26 18.1224 -86.6469 18.1224 -4236.51 GPRESSURE: 1971 -4554.17 -122.084 -90.8471 -120.792 -4598.88 17.8651 -89.3185 19.1649 -4235.93 ENERGY: 1971 2556.6230 3612.4361 5581.6860 10.1016 -90071.6377 2023.0706 0.0000 0.0000 0.0000 -76287.7204 0.0000 -76287.7204 -76287.7204 0.0000 -4461.7668 -4462.9945 329585.6008 -4461.7668 -4462.9945 PRESSURE: 1972 -4552.52 -123.511 -87.2019 -123.511 -4611.54 17.0666 -87.2019 17.0666 -4235.45 GPRESSURE: 1972 -4555.6 -121.826 -91.6153 -119.549 -4598.56 16.1683 -89.663 17.7832 -4230.09 ENERGY: 1972 2559.2126 3613.7640 5581.6467 10.1739 -90077.7934 2023.2355 0.0000 0.0000 0.0000 -76289.7607 0.0000 -76289.7607 -76289.7607 0.0000 -4466.5034 -4461.4159 329585.6008 -4466.5034 -4461.4159 PRESSURE: 1973 -4569.44 -120.045 -88.3232 -120.045 -4627.26 14.9101 -88.3232 14.9101 -4234.47 GPRESSURE: 1973 -4558.36 -121.393 -93.169 -117.132 -4597.99 12.7775 -90.3708 15.0212 -4218.54 ENERGY: 1973 2566.8962 3617.4092 5581.6068 10.3498 -90090.1806 2023.8989 0.0000 0.0000 0.0000 -76290.0197 0.0000 -76290.0197 -76290.0197 0.0000 -4477.0593 -4458.2979 329585.6008 -4477.0593 -4458.2979 PRESSURE: 1974 -4607.6 -113.407 -90.5183 -113.407 -4662.88 10.3047 -90.5183 10.3047 -4236.64 GPRESSURE: 1974 -4563.95 -120.89 -96.2635 -112.645 -4596.76 5.88841 -91.806 9.40142 -4195.59 ENERGY: 1974 2592.3021 3628.6476 5581.6806 10.8251 -90115.1166 2026.5269 0.0000 0.0000 0.0000 -76275.1344 0.0000 -76275.1344 -76275.1344 0.0000 -4502.3714 -4452.0991 329585.6008 -4502.3714 -4452.0991 LINE MINIMIZER BRACKET: DX 0.000800707 0.00160141 DU -0.258982 14.8853 DUDX -3522.08 2896.85 15715.7 PRESSURE: 1975 -4561.58 -121.611 -87.8043 -121.611 -4619.96 15.8884 -87.8043 15.8884 -4234.69 GPRESSURE: 1975 -4557.05 -121.591 -92.4562 -118.225 -4598.19 14.3047 -90.0352 16.2629 -4223.67 ENERGY: 1975 2563.0268 3615.6066 5581.6183 10.2655 -90084.5487 2023.5459 0.0000 0.0000 0.0000 -76290.4855 0.0000 -76290.4855 -76290.4855 0.0000 -4472.0763 -4459.6371 329585.6008 -4472.0763 -4459.6371 LINE MINIMIZER BRACKET: DX 0.000440564 0.000360142 DU -0.7248 0.465818 DUDX -3522.08 10.739 2896.85 PRESSURE: 1976 -4560.66 -121.798 -87.741 -121.798 -4619.1 16.0019 -87.741 16.0019 -4234.74 GPRESSURE: 1976 -4556.91 -121.613 -92.3689 -118.354 -4598.23 14.4862 -89.9937 16.4094 -4224.31 ENERGY: 1976 2562.5999 3615.4043 5581.6205 10.2558 -90083.8713 2023.5089 0.0000 0.0000 0.0000 -76290.4819 0.0000 -76290.4819 -76290.4819 0.0000 -4471.4987 -4459.8139 329585.6008 -4471.4987 -4459.8139 LINE MINIMIZER BRACKET: DX 4.40564e-05 0.000360142 DU -0.00358425 0.465818 DUDX -342.444 10.739 2896.85 PRESSURE: 1977 -4561.49 -121.631 -87.7982 -121.631 -4619.87 15.8996 -87.7982 15.8996 -4234.69 GPRESSURE: 1977 -4557.04 -121.594 -92.4476 -118.238 -4598.19 14.3227 -90.0311 16.2773 -4223.74 ENERGY: 1977 2562.9837 3615.5862 5581.6185 10.2645 -90084.4816 2023.5422 0.0000 0.0000 0.0000 -76290.4865 0.0000 -76290.4865 -76290.4865 0.0000 -4472.0191 -4459.6554 329585.6008 -4472.0191 -4459.6554 LINE MINIMIZER BRACKET: DX 3.96508e-05 4.40564e-06 DU -0.00457144 0.000987194 DUDX -342.444 -24.5768 10.739 PRESSURE: 1978 -4561.5 -121.629 -87.7986 -121.629 -4619.88 15.8983 -87.7986 15.8983 -4234.69 GPRESSURE: 1978 -4557.04 -121.594 -92.4482 -118.237 -4598.19 14.3207 -90.0313 16.2757 -4223.73 ENERGY: 1978 2562.9880 3615.5882 5581.6185 10.2646 -90084.4886 2023.5425 0.0000 0.0000 0.0000 -76290.4867 0.0000 -76290.4867 -76290.4867 0.0000 -4472.0251 -4459.6539 329585.6008 -4472.0251 -4459.6539 LINE MINIMIZER BRACKET: DX 4.40564e-07 3.96508e-06 DU -0.000205428 0.00119262 DUDX -24.5768 -21.0454 10.739 PRESSURE: 1979 -4561.51 -121.627 -87.7991 -121.627 -4619.89 15.8972 -87.7991 15.8972 -4234.69 GPRESSURE: 1979 -4557.04 -121.594 -92.449 -118.235 -4598.19 14.319 -90.0316 16.2743 -4223.73 ENERGY: 1979 2562.9919 3615.5900 5581.6185 10.2647 -90084.4946 2023.5429 0.0000 0.0000 0.0000 -76290.4866 0.0000 -76290.4866 -76290.4866 0.0000 -4472.0304 -4459.6523 329585.6008 -4472.0304 -4459.6523 LINE MINIMIZER BRACKET: DX 4.40564e-07 3.96508e-07 DU -0.000205428 0.000104086 DUDX -24.5768 -21.0454 -17.867 PRESSURE: 1980 -4561.5 -121.629 -87.7986 -121.629 -4619.88 15.8983 -87.7986 15.8983 -4234.69 GPRESSURE: 1980 -4557.04 -121.594 -92.4482 -118.237 -4598.19 14.3207 -90.0313 16.2757 -4223.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2562.9880 3615.5882 5581.6185 10.2646 -90084.4886 2023.5425 0.0000 0.0000 0.0000 -76290.4867 0.0000 -76290.4867 -76290.4867 0.0000 -4472.0251 -4459.6539 329585.6008 -4472.0251 -4459.6539 LINE MINIMIZER REDUCING GRADIENT FROM 11109.5 TO 11.1095 PRESSURE: 1981 -4550.81 -121.991 -89.9822 -121.991 -4604.82 18.1087 -89.9822 18.1087 -4231.17 GPRESSURE: 1981 -4551.87 -124.827 -91.3901 -119.76 -4597.47 14.7093 -88.7187 17.1419 -4233.55 ENERGY: 1981 2557.3503 3614.7269 5581.4557 10.4670 -90084.4077 2024.0919 0.0000 0.0000 0.0000 -76296.3159 0.0000 -76296.3159 -76296.3159 0.0000 -4462.2646 -4460.9629 329585.6008 -4462.2646 -4460.9629 PRESSURE: 1982 -4541.61 -122.384 -92.2735 -122.384 -4591.2 20.3643 -92.2735 20.3643 -4228.96 GPRESSURE: 1982 -4546.62 -128.124 -90.4224 -121.339 -4596.55 15.1372 -87.4975 18.0515 -4243.23 ENERGY: 1982 2554.6918 3614.9512 5581.3566 10.7373 -90084.3596 2025.1234 0.0000 0.0000 0.0000 -76297.4994 0.0000 -76297.4994 -76297.4994 0.0000 -4453.9192 -4462.1330 329585.6008 -4453.9192 -4462.1330 PRESSURE: 1983 -4527.32 -123.3 -97.1161 -123.3 -4568.26 25.1707 -97.1161 25.1707 -4228.77 GPRESSURE: 1983 -4535.54 -134.955 -88.6788 -124.71 -4594.12 16.2761 -85.2392 20.1788 -4262.46 ENERGY: 1983 2558.3382 3618.6506 5581.3485 11.4902 -90084.2973 2028.5830 0.0000 0.0000 0.0000 -76285.8867 0.0000 -76285.8867 -76285.8867 0.0000 -4441.4499 -4464.0398 329585.6008 -4441.4499 -4464.0398 LINE MINIMIZER BRACKET: DX 0.000728412 0.00145682 DU -1.18347 11.6126 DUDX -4762.26 1576.7 14244 PRESSURE: 1984 -4543.73 -122.288 -91.686 -122.288 -4594.41 19.8069 -91.686 19.8069 -4229.38 GPRESSURE: 1984 -4547.92 -127.309 -90.6384 -120.946 -4596.79 15.0301 -87.7781 17.8244 -4240.86 ENERGY: 1984 2555.0697 3614.7953 5581.3751 10.6643 -90084.3666 2024.8254 0.0000 0.0000 0.0000 -76297.6369 0.0000 -76297.6369 -76297.6369 0.0000 -4455.8401 -4461.8553 329585.6008 -4455.8401 -4461.8553 LINE MINIMIZER BRACKET: DX 0.000549041 0.000179371 DU -1.32096 0.137498 DUDX -4762.26 16.2133 1576.7 PRESSURE: 1985 -4544.41 -122.244 -91.5122 -122.244 -4595.39 19.636 -91.5122 19.636 -4229.51 GPRESSURE: 1985 -4548.32 -127.047 -90.7108 -120.812 -4596.84 14.9963 -87.8691 17.7562 -4240.11 ENERGY: 1985 2555.2215 3614.7607 5581.3815 10.6428 -90084.3607 2024.7399 0.0000 0.0000 0.0000 -76297.6143 0.0000 -76297.6143 -76297.6143 0.0000 -4456.4355 -4461.7592 329585.6008 -4456.4355 -4461.7592 LINE MINIMIZER BRACKET: DX 5.49041e-05 0.000179371 DU -0.0225526 0.137498 DUDX -461.474 16.2133 1576.7 PRESSURE: 1986 -4543.8 -122.283 -91.6694 -122.283 -4594.51 19.7894 -91.6694 19.7894 -4229.4 GPRESSURE: 1986 -4547.96 -127.282 -90.6467 -120.932 -4596.8 15.0263 -87.7881 17.8171 -4240.79 ENERGY: 1986 2555.0841 3614.7915 5581.3757 10.6621 -90084.3671 2024.8167 0.0000 0.0000 0.0000 -76297.6369 0.0000 -76297.6369 -76297.6369 0.0000 -4455.9005 -4461.8470 329585.6008 -4455.9005 -4461.8470 LINE MINIMIZER BRACKET: DX 4.94137e-05 5.49041e-06 DU -0.0225872 3.45993e-05 DUDX -461.474 -31.5526 16.2133 LINE MINIMIZER REDUCING GRADIENT FROM 11548.5 TO 11.5485 PRESSURE: 1987 -4542.76 -124.232 -90.1351 -124.232 -4585.2 19.293 -90.1351 19.293 -4216.47 GPRESSURE: 1987 -4550.55 -129.812 -87.6982 -122.904 -4597.72 14.0431 -85.4577 16.9209 -4235.36 ENERGY: 1987 2550.7923 3612.4993 5581.1994 10.6070 -90084.3402 2026.3907 0.0000 0.0000 0.0000 -76302.8515 0.0000 -76302.8515 -76302.8515 0.0000 -4448.1399 -4461.2095 329585.6008 -4448.1399 -4461.2095 PRESSURE: 1988 -4542.98 -126.269 -88.5122 -126.269 -4577.34 18.8055 -88.5122 18.8055 -4205.21 GPRESSURE: 1988 -4552.93 -132.472 -84.6648 -124.992 -4598.52 13.1045 -83.0597 16.0754 -4230.19 ENERGY: 1988 2550.1507 3611.3672 5581.0758 10.5987 -90084.3138 2028.4301 0.0000 0.0000 0.0000 -76302.6913 0.0000 -76302.6913 -76302.6913 0.0000 -4441.8415 -4460.5465 329585.6008 -4441.8415 -4460.5465 LINE MINIMIZER BRACKET: DX 0.000683437 0.000683437 DU -5.21458 0.160199 DUDX -11548.5 -3763.66 4005.01 PRESSURE: 1989 -4542.62 -125.195 -89.3452 -125.195 -4581.26 19.1089 -89.3452 19.1089 -4210.98 GPRESSURE: 1989 -4551.62 -131.062 -86.2406 -123.888 -4598.05 13.6445 -84.3012 16.563 -4232.92 ENERGY: 1989 2550.0356 3611.8220 5581.1347 10.5973 -90084.2942 2027.2932 0.0000 0.0000 0.0000 -76303.4114 0.0000 -76303.4114 -76303.4114 0.0000 -4444.9533 -4460.8614 329585.6008 -4444.9533 -4460.8614 LINE MINIMIZER BRACKET: DX 0.000321684 0.000361753 DU -0.559916 0.720115 DUDX -3763.66 -105.207 4005.01 PRESSURE: 1990 -4542.64 -125.3 -89.2674 -125.3 -4580.83 19.0774 -89.2674 19.0774 -4210.4 GPRESSURE: 1990 -4551.75 -131.199 -86.0883 -123.995 -4598.08 13.5884 -84.1822 16.5129 -4232.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2550.0011 3611.7619 5581.1281 10.5969 -90084.2932 2027.4011 0.0000 0.0000 0.0000 -76303.4041 0.0000 -76303.4041 -76303.4041 0.0000 -4444.6202 -4460.8265 329585.6008 -4444.6202 -4460.8265 LINE MINIMIZER BRACKET: DX 0.000321684 3.61753e-05 DU -0.559916 0.00730803 DUDX -3763.66 -105.207 306.02 PRESSURE: 1991 -4542.63 -125.209 -89.3357 -125.209 -4581.18 19.1084 -89.3357 19.1084 -4210.88 GPRESSURE: 1991 -4551.65 -131.082 -86.2183 -123.903 -4598.05 13.6398 -84.2844 16.5595 -4232.87 ENERGY: 1991 2550.0290 3611.8115 5581.1336 10.5972 -90084.2942 2027.3116 0.0000 0.0000 0.0000 -76303.4114 0.0000 -76303.4114 -76303.4114 0.0000 -4444.8962 -4460.8556 329585.6008 -4444.8962 -4460.8556 LINE MINIMIZER BRACKET: DX 0.000321684 6.19399e-06 DU -0.559916 1.13066e-05 DUDX -3763.66 -105.207 -34.7444 PRESSURE: 1992 -4542.62 -125.195 -89.3452 -125.195 -4581.26 19.1089 -89.3452 19.1089 -4210.98 GPRESSURE: 1992 -4551.62 -131.062 -86.2406 -123.888 -4598.05 13.6445 -84.3012 16.563 -4232.92 ENERGY: 1992 2550.0356 3611.8220 5581.1347 10.5973 -90084.2942 2027.2932 0.0000 0.0000 0.0000 -76303.4114 0.0000 -76303.4114 -76303.4114 0.0000 -4444.9533 -4460.8614 329585.6008 -4444.9533 -4460.8614 LINE MINIMIZER REDUCING GRADIENT FROM 10771.1 TO 10.7711 PRESSURE: 1993 -4549.33 -123.154 -90.7911 -123.154 -4590.17 19.9327 -90.7911 19.9327 -4219.44 GPRESSURE: 1993 -4551.71 -129.529 -87.5039 -121.933 -4599.98 15.3032 -85.8049 17.9718 -4232.93 ENERGY: 1993 2550.9980 3611.2966 5581.0226 10.4908 -90088.5365 2028.2708 0.0000 0.0000 0.0000 -76306.4577 0.0000 -76306.4577 -76306.4577 0.0000 -4452.9806 -4461.5387 329585.6008 -4452.9806 -4461.5387 PRESSURE: 1994 -4556.42 -121.174 -92.2206 -121.174 -4599.46 20.7564 -92.2206 20.7564 -4228.31 GPRESSURE: 1994 -4551.84 -128.053 -88.7421 -120.038 -4601.93 16.9693 -87.2929 19.3829 -4233.05 ENERGY: 1994 2552.6998 3611.0185 5580.9210 10.3955 -90092.8431 2029.3422 0.0000 0.0000 0.0000 -76308.4662 0.0000 -76308.4662 -76308.4662 0.0000 -4461.3993 -4462.2763 329585.6008 -4461.3993 -4462.2763 PRESSURE: 1995 -4571.51 -117.266 -95.0819 -117.266 -4618.94 22.3695 -95.0819 22.3695 -4247.2 GPRESSURE: 1995 -4552.01 -125.168 -91.206 -116.303 -4605.72 20.2853 -90.2671 22.1921 -4233.5 ENERGY: 1995 2558.3221 3611.2041 5580.7493 10.2392 -90101.4826 2031.7636 0.0000 0.0000 0.0000 -76309.2043 0.0000 -76309.2043 -76309.2043 0.0000 -4479.2199 -4463.7423 329585.6008 -4479.2199 -4463.7423 PRESSURE: 1996 -4605.7 -109.581 -100.805 -109.581 -4661.79 25.7367 -100.805 25.7367 -4288.93 GPRESSURE: 1996 -4552.31 -119.548 -96.0527 -108.953 -4613.03 27.1526 -96.1977 28.0076 -4234.57 ENERGY: 1996 2578.4474 3614.5424 5580.5349 10.0702 -90118.8601 2037.6998 0.0000 0.0000 0.0000 -76297.5653 0.0000 -76297.5653 -76297.5653 0.0000 -4518.8057 -4466.6352 329585.6008 -4518.8057 -4466.6352 LINE MINIMIZER BRACKET: DX 0.000672726 0.00134545 DU -0.738165 11.639 DUDX -4295.95 2175.68 15118.2 PRESSURE: 1997 -4566.37 -118.54 -94.1185 -118.54 -4612.29 21.8251 -94.1185 21.8251 -4240.78 GPRESSURE: 1997 -4551.97 -126.1 -90.3749 -117.521 -4604.43 19.1732 -89.2669 21.2484 -4233.34 ENERGY: 1997 2556.1251 3611.0327 5580.8017 10.2860 -90098.6004 2030.9179 0.0000 0.0000 0.0000 -76309.4371 0.0000 -76309.4371 -76309.4371 0.0000 -4473.1432 -4463.2487 329585.6008 -4473.1432 -4463.2487 LINE MINIMIZER BRACKET: DX 0.00044913 0.000223596 DU -0.970958 0.232793 DUDX -4295.95 25.0029 2175.68 PRESSURE: 1998 -4565.34 -118.811 -93.9202 -118.811 -4610.97 21.7119 -93.9202 21.7119 -4239.5 GPRESSURE: 1998 -4551.95 -126.303 -90.2034 -117.779 -4604.17 18.9465 -89.0611 21.055 -4233.31 ENERGY: 1998 2555.7232 3611.0114 5580.8127 10.2960 -90098.0159 2030.7529 0.0000 0.0000 0.0000 -76309.4196 0.0000 -76309.4196 -76309.4196 0.0000 -4471.9330 -4463.1428 329585.6008 -4471.9330 -4463.1428 LINE MINIMIZER BRACKET: DX 4.4913e-05 0.000223596 DU -0.017558 0.232793 DUDX -407.112 25.0029 2175.68 PRESSURE: 1999 -4566.27 -118.565 -94.099 -118.565 -4612.15 21.8125 -94.099 21.8125 -4240.65 GPRESSURE: 1999 -4551.97 -126.117 -90.3582 -117.544 -4604.41 19.1493 -89.2469 21.2279 -4233.34 ENERGY: 1999 2556.0843 3611.0303 5580.8028 10.2870 -90098.5431 2030.9013 0.0000 0.0000 0.0000 -76309.4374 0.0000 -76309.4374 -76309.4374 0.0000 -4473.0233 -4463.2394 329585.6008 -4473.0233 -4463.2394 LINE MINIMIZER BRACKET: DX 4.04217e-05 4.4913e-06 DU -0.0177797 0.000221737 DUDX -407.112 -18.201 25.0029 PRESSURE: 2000 -4566.28 -118.561 -94.0997 -118.561 -4612.17 21.8146 -94.0997 21.8146 -4240.67 GPRESSURE: 2000 -4551.97 -126.114 -90.3583 -117.54 -4604.41 19.1529 -89.2476 21.2309 -4233.34 TIMING: 2000 CPU: 20.8137, 0.0100173/step Wall: 20.8137, 0.0100173/step, 0.00556516 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 2556.0898 3611.0306 5580.8026 10.2869 -90098.5497 2030.9036 0.0000 0.0000 0.0000 -76309.4362 0.0000 -76309.4362 -76309.4362 0.0000 -4473.0381 -4463.2393 329585.6008 -4473.0381 -4463.2393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 4.04217e-05 6.04888e-07 DU -0.0177797 0.00114415 DUDX -407.112 -18.201 -12.3844 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.005 seconds, 3700.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -4566.27 -118.565 -94.099 -118.565 -4612.15 21.8125 -94.099 21.8125 -4240.65 GPRESSURE: 2001 -4551.97 -126.117 -90.3582 -117.544 -4604.41 19.1492 -89.2469 21.2279 -4233.34 ENERGY: 2001 2556.0843 3611.0303 5580.8028 10.2870 -90098.5431 2030.9013 0.0000 0.0000 0.0000 -76309.4374 0.0000 -76309.4374 -76309.4374 0.0000 -4473.0233 -4463.2394 329585.6008 -4473.0233 -4463.2394 LINE MINIMIZER REDUCING GRADIENT FROM 9444.57 TO 9.44457 PRESSURE: 2002 -4577 -119.698 -89.8785 -119.698 -4620.87 21.1265 -89.8785 21.1265 -4253.99 GPRESSURE: 2002 -4553.5 -128.538 -85.441 -120.547 -4602.85 19.2195 -85.42 20.6181 -4237.53 ENERGY: 2002 2559.5795 3610.4331 5580.6115 10.1334 -90107.3445 2032.4556 0.0000 0.0000 0.0000 -76314.1315 0.0000 -76314.1315 -76314.1315 0.0000 -4483.9511 -4464.6274 329585.6008 -4483.9511 -4464.6274 PRESSURE: 2003 -4588.99 -120.856 -85.6581 -120.856 -4630.77 20.5289 -85.6581 20.5289 -4268.33 GPRESSURE: 2003 -4555.24 -131.002 -80.4922 -123.603 -4601.37 19.3832 -81.5813 20.0894 -4241.74 ENERGY: 2003 2565.1791 3610.6598 5580.4655 10.0247 -90116.2336 2034.2772 0.0000 0.0000 0.0000 -76315.6272 0.0000 -76315.6272 -76315.6272 0.0000 -4496.0321 -4466.1146 329585.6008 -4496.0321 -4466.1146 PRESSURE: 2004 -4616.09 -123.354 -77.38 -123.354 -4653.94 19.5756 -77.38 19.5756 -4299.9 GPRESSURE: 2004 -4558.64 -136.192 -70.6856 -129.955 -4598.42 19.9386 -74.0116 19.2608 -4250.06 ENERGY: 2004 2582.6912 3613.5884 5580.3100 9.9395 -90133.9713 2038.7094 0.0000 0.0000 0.0000 -76308.7328 0.0000 -76308.7328 -76308.7328 0.0000 -4523.3122 -4469.0415 329585.6008 -4523.3122 -4469.0415 LINE MINIMIZER BRACKET: DX 0.000670838 0.00134168 DU -1.49566 6.8944 DUDX -4588.42 263.214 9955.88 PRESSURE: 2005 -4587.72 -120.736 -86.0752 -120.736 -4629.68 20.5871 -86.0752 20.5871 -4266.82 GPRESSURE: 2005 -4555.04 -130.751 -80.9841 -123.293 -4601.47 19.3654 -81.9612 20.1404 -4241.28 ENERGY: 2005 2564.5245 3610.6000 5580.4781 10.0336 -90115.3144 2034.0831 0.0000 0.0000 0.0000 -76315.5951 0.0000 -76315.5951 -76315.5951 0.0000 -4494.7411 -4465.9302 329585.6008 -4494.7411 -4465.9302 LINE MINIMIZER BRACKET: DX 6.70838e-05 0.00134168 DU -0.032101 6.8944 DUDX -221.791 263.214 9955.88 PRESSURE: 2006 -4588.77 -120.835 -85.7293 -120.835 -4630.58 20.5357 -85.7293 20.5357 -4268.07 GPRESSURE: 2006 -4555.2 -130.958 -80.5765 -123.549 -4601.39 19.3766 -81.6455 20.095 -4241.66 ENERGY: 2006 2565.0614 3610.6486 5580.4677 10.0263 -90116.0721 2034.2426 0.0000 0.0000 0.0000 -76315.6255 0.0000 -76315.6255 -76315.6255 0.0000 -4495.8042 -4466.0839 329585.6008 -4495.8042 -4466.0839 LINE MINIMIZER BRACKET: DX 1.19027e-05 0.00134168 DU -0.00163747 6.8944 DUDX 177.161 263.214 9955.88 PRESSURE: 2007 -4588.99 -120.856 -85.6581 -120.856 -4630.77 20.5289 -85.6581 20.5289 -4268.33 GPRESSURE: 2007 -4555.24 -131.002 -80.4922 -123.603 -4601.37 19.3832 -81.5813 20.0894 -4241.74 ENERGY: 2007 2565.1791 3610.6598 5580.4655 10.0247 -90116.2336 2034.2772 0.0000 0.0000 0.0000 -76315.6272 0.0000 -76315.6272 -76315.6272 0.0000 -4496.0321 -4466.1146 329585.6008 -4496.0321 -4466.1146 LINE MINIMIZER REDUCING GRADIENT FROM 10451.2 TO 10.4512 PRESSURE: 2008 -4575.91 -118.793 -86.6688 -118.793 -4617.51 18.3792 -86.6688 18.3792 -4255.92 GPRESSURE: 2008 -4551.87 -126.132 -83.6035 -120.599 -4600.21 17.3345 -83.7195 17.7909 -4239.15 ENERGY: 2008 2561.9338 3608.6537 5580.2964 10.0661 -90116.7901 2035.8298 0.0000 0.0000 0.0000 -76320.0103 0.0000 -76320.0103 -76320.0103 0.0000 -4483.1168 -4463.7405 329585.6008 -4483.1168 -4463.7405 PRESSURE: 2009 -4564.14 -116.876 -87.6919 -116.876 -4605.53 16.2969 -87.6919 16.2969 -4244.45 GPRESSURE: 2009 -4548.7 -121.383 -86.6995 -117.734 -4599.17 15.3651 -85.8485 15.5655 -4236.45 ENERGY: 2009 2561.1275 3607.5660 5580.1656 10.1356 -90117.3379 2037.6448 0.0000 0.0000 0.0000 -76320.6985 0.0000 -76320.6985 -76320.6985 0.0000 -4471.3713 -4461.4379 329585.6008 -4471.3713 -4461.4379 PRESSURE: 2010 -4544.47 -113.588 -89.5628 -113.588 -4585.55 12.3173 -89.5628 12.3173 -4224.88 GPRESSURE: 2010 -4542.93 -112.383 -92.6447 -112.507 -4597.67 11.6578 -89.9022 11.332 -4231.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2566.8279 3608.1469 5580.0186 10.3584 -90118.6048 2042.0493 0.0000 0.0000 0.0000 -76311.2037 0.0000 -76311.2037 -76311.2037 0.0000 -4451.6338 -4457.3007 329585.6008 -4451.6338 -4457.3007 LINE MINIMIZER BRACKET: DX 0.000595423 0.00119085 DU -0.688193 9.49472 DUDX -4309.17 1826.06 14081.4 PRESSURE: 2011 -4567.6 -117.42 -87.3815 -117.42 -4609.05 16.947 -87.3815 16.947 -4247.87 GPRESSURE: 2011 -4549.64 -122.797 -85.757 -118.568 -4599.46 15.9793 -85.2019 16.2608 -4237.3 ENERGY: 2011 2561.1154 3607.8015 5580.2016 10.1114 -90117.1675 2037.0614 0.0000 0.0000 0.0000 -76320.8763 0.0000 -76320.8763 -76320.8763 0.0000 -4474.8390 -4462.1309 329585.6008 -4474.8390 -4462.1309 LINE MINIMIZER BRACKET: DX 0.000413108 0.000182315 DU -0.866025 0.177832 DUDX -4309.17 -51.7183 1826.06 PRESSURE: 2012 -4567.25 -117.361 -87.4152 -117.361 -4608.68 16.8843 -87.4152 16.8843 -4247.52 GPRESSURE: 2012 -4549.55 -122.651 -85.8538 -118.481 -4599.42 15.9206 -85.2694 16.1929 -4237.2 ENERGY: 2012 2561.1063 3607.7741 5580.1978 10.1137 -90117.1810 2037.1186 0.0000 0.0000 0.0000 -76320.8705 0.0000 -76320.8705 -76320.8705 0.0000 -4474.4831 -4462.0572 329585.6008 -4474.4831 -4462.0572 LINE MINIMIZER BRACKET: DX 0.000413108 1.82315e-05 DU -0.866025 0.00577798 DUDX -4309.17 -51.7183 136.085 PRESSURE: 2013 -4567.56 -117.415 -87.3848 -117.415 -4609.01 16.9422 -87.3848 16.9422 -4247.84 GPRESSURE: 2013 -4549.63 -122.784 -85.7665 -118.561 -4599.45 15.975 -85.2086 16.2553 -4237.28 ENERGY: 2013 2561.1144 3607.7987 5580.2012 10.1116 -90117.1687 2037.0671 0.0000 0.0000 0.0000 -76320.8757 0.0000 -76320.8757 -76320.8757 0.0000 -4474.8032 -4462.1235 329585.6008 -4474.8032 -4462.1235 LINE MINIMIZER BRACKET: DX 0.000413108 1.82315e-06 DU -0.866025 0.000565671 DUDX -4309.17 -51.7183 -32.9462 PRESSURE: 2014 -4567.6 -117.42 -87.3815 -117.42 -4609.05 16.947 -87.3815 16.947 -4247.87 GPRESSURE: 2014 -4549.64 -122.797 -85.757 -118.568 -4599.46 15.9793 -85.2019 16.2608 -4237.3 ENERGY: 2014 2561.1154 3607.8015 5580.2016 10.1114 -90117.1675 2037.0614 0.0000 0.0000 0.0000 -76320.8763 0.0000 -76320.8763 -76320.8763 0.0000 -4474.8390 -4462.1309 329585.6008 -4474.8390 -4462.1309 LINE MINIMIZER REDUCING GRADIENT FROM 9528.38 TO 9.52838 PRESSURE: 2015 -4551.38 -122.96 -85.4582 -122.96 -4591.01 16.9539 -85.4582 16.9539 -4235.39 GPRESSURE: 2015 -4547.47 -123.116 -85.8659 -121.656 -4595.43 15.8652 -84.0776 16.162 -4235.2 ENERGY: 2015 2555.7622 3606.6179 5580.1171 10.2493 -90116.1432 2038.5990 0.0000 0.0000 0.0000 -76324.7976 0.0000 -76324.7976 -76324.7976 0.0000 -4459.2617 -4459.3688 329585.6008 -4459.2617 -4459.3688 PRESSURE: 2016 -4536.38 -128.54 -83.5315 -128.54 -4574.31 17.0785 -83.5315 17.0785 -4223.98 GPRESSURE: 2016 -4545.44 -123.505 -85.9353 -124.81 -4591.71 15.8586 -82.9158 16.1712 -4233.24 ENERGY: 2016 2553.0583 3606.2844 5580.0747 10.4316 -90115.1665 2040.3457 0.0000 0.0000 0.0000 -76324.9716 0.0000 -76324.9716 -76324.9716 0.0000 -4444.8885 -4456.7964 329585.6008 -4444.8885 -4456.7964 PRESSURE: 2017 -4510.07 -140.077 -79.646 -140.077 -4544.57 17.7717 -79.646 17.7717 -4204.48 GPRESSURE: 2017 -4541.87 -124.769 -85.9283 -131.582 -4584.8 16.2725 -80.4526 16.6089 -4229.88 ENERGY: 2017 2555.6009 3608.1688 5580.1140 10.9338 -90113.3097 2044.4625 0.0000 0.0000 0.0000 -76314.0298 0.0000 -76314.0298 -76314.0298 0.0000 -4419.7065 -4452.1800 329585.6008 -4419.7065 -4452.1800 LINE MINIMIZER BRACKET: DX 0.000611885 0.00122377 DU -0.173978 10.9418 DUDX -3364.99 2798.69 15131.6 PRESSURE: 2018 -4543.03 -126.01 -84.4294 -126.01 -4581.7 17.0065 -84.4294 17.0065 -4229.01 GPRESSURE: 2018 -4546.34 -123.328 -85.932 -123.377 -4593.33 15.8478 -83.4681 16.1536 -4234.1 ENERGY: 2018 2553.9572 3606.3304 5580.0888 10.3433 -90115.5880 2039.5271 0.0000 0.0000 0.0000 -76325.3412 0.0000 -76325.3412 -76325.3412 0.0000 -4451.2444 -4457.9230 329585.6008 -4451.2444 -4457.9230 LINE MINIMIZER BRACKET: DX 0.000334158 0.000277727 DU -0.543579 0.369601 DUDX -3364.99 1.10153 2798.69 LINE MINIMIZER REDUCING GRADIENT FROM 8145.81 TO 8.14581 PRESSURE: 2019 -4539.52 -126.679 -82.9663 -126.679 -4586.45 15.7013 -82.9663 15.7013 -4222.37 GPRESSURE: 2019 -4542.73 -122.021 -84.5819 -123.711 -4594 14.3531 -82.9134 14.9879 -4226.28 ENERGY: 2019 2554.3403 3607.1499 5580.0271 10.3833 -90121.5082 2040.5318 0.0000 0.0000 0.0000 -76329.0758 0.0000 -76329.0758 -76329.0758 0.0000 -4449.4486 -4454.3386 329585.6008 -4449.4486 -4454.3386 PRESSURE: 2020 -4537.08 -127.529 -81.4498 -127.529 -4592.15 14.447 -81.4498 14.447 -4216.56 GPRESSURE: 2020 -4539.3 -120.903 -83.1599 -124.219 -4594.74 12.904 -82.2939 13.8781 -4218.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2556.5704 3608.6459 5579.9909 10.4521 -90127.4343 2041.7036 0.0000 0.0000 0.0000 -76330.0713 0.0000 -76330.0713 -76330.0713 0.0000 -4448.5943 -4450.8533 329585.6008 -4448.5943 -4450.8533 PRESSURE: 2021 -4535.11 -129.547 -78.4071 -129.547 -4606.49 12.1426 -78.4071 12.1426 -4207.6 GPRESSURE: 2021 -4532.69 -118.99 -80.2526 -125.522 -4596.58 10.2036 -81.0067 11.8346 -4203.31 ENERGY: 2021 2566.5716 3613.6670 5579.9940 10.6760 -90139.3213 2044.5460 0.0000 0.0000 0.0000 -76323.8668 0.0000 -76323.8668 -76323.8668 0.0000 -4449.7328 -4444.1932 329585.6008 -4449.7328 -4444.1932 LINE MINIMIZER BRACKET: DX 0.000622385 0.00124477 DU -0.995464 6.20446 DUDX -3770.6 602.687 9345.33 PRESSURE: 2022 -4537.34 -127.409 -81.6647 -127.409 -4591.29 14.6033 -81.6647 14.6033 -4217.32 GPRESSURE: 2022 -4539.75 -121.051 -83.3628 -124.146 -4594.61 13.088 -82.3862 14.0142 -4219.6 ENERGY: 2022 2556.1561 3608.4013 5579.9944 10.4410 -90126.6202 2041.5334 0.0000 0.0000 0.0000 -76330.0940 0.0000 -76330.0940 -76330.0940 0.0000 -4448.6524 -4451.3214 329585.6008 -4448.6524 -4451.3214 LINE MINIMIZER BRACKET: DX 0.000537216 8.51686e-05 DU -1.01819 0.022725 DUDX -3770.6 4.37074 602.687 LINE MINIMIZER REDUCING GRADIENT FROM 7792.25 TO 7.79225 PRESSURE: 2023 -4546.03 -124.529 -81.1862 -124.529 -4603.1 18.0638 -81.1862 18.0638 -4225.83 GPRESSURE: 2023 -4544.32 -120.867 -82.0869 -123.183 -4598.08 16.9567 -81.5438 17.9451 -4220.64 ENERGY: 2023 2558.8956 3609.8469 5579.9079 10.3518 -90135.7121 2043.1594 0.0000 0.0000 0.0000 -76333.5505 0.0000 -76333.5505 -76333.5505 0.0000 -4458.3173 -4454.3482 329585.6008 -4458.3173 -4454.3482 PRESSURE: 2024 -4555.68 -121.727 -80.7693 -121.727 -4615.75 21.6328 -80.7693 21.6328 -4235.12 GPRESSURE: 2024 -4549.04 -120.766 -80.8537 -122.299 -4601.54 20.9365 -80.7412 21.9796 -4221.74 ENERGY: 2024 2563.3222 3611.8838 5579.8412 10.2810 -90144.7936 2044.9335 0.0000 0.0000 0.0000 -76334.5319 0.0000 -76334.5319 -76334.5319 0.0000 -4468.8516 -4457.4386 329585.6008 -4468.8516 -4457.4386 PRESSURE: 2025 -4578.16 -116.281 -79.936 -116.281 -4643.99 28.7236 -79.936 28.7236 -4256.11 GPRESSURE: 2025 -4559.13 -120.747 -78.3219 -120.69 -4608.84 28.8443 -79.0899 29.9835 -4224.18 ENERGY: 2025 2577.2409 3617.7305 5579.7669 10.1967 -90163.1174 2048.9249 0.0000 0.0000 0.0000 -76329.2574 0.0000 -76329.2574 -76329.2574 0.0000 -4492.7558 -4464.0484 329585.6008 -4492.7558 -4464.0484 LINE MINIMIZER BRACKET: DX 0.000600516 0.00120103 DU -0.98146 5.2745 DUDX -3719.42 355.123 8512.17 PRESSURE: 2026 -4554.66 -122.004 -80.801 -122.004 -4614.45 21.2689 -80.801 21.2689 -4234.17 GPRESSURE: 2026 -4548.55 -120.774 -80.9674 -122.384 -4601.2 20.5317 -80.8122 21.5703 -4221.64 ENERGY: 2026 2562.8036 3611.6535 5579.8470 10.2873 -90143.8865 2044.7494 0.0000 0.0000 0.0000 -76334.5457 0.0000 -76334.5457 -76334.5457 0.0000 -4467.7597 -4457.1274 329585.6008 -4467.7597 -4457.1274 LINE MINIMIZER BRACKET: DX 0.000540464 6.00516e-05 DU -0.995278 0.0138176 DUDX -3719.42 -52.4276 355.123 PRESSURE: 2027 -4554.77 -121.982 -80.8023 -121.982 -4614.58 21.3082 -80.8023 21.3082 -4234.26 GPRESSURE: 2027 -4548.6 -120.779 -80.9605 -122.38 -4601.23 20.5748 -80.8097 21.6141 -4221.65 ENERGY: 2027 2562.8547 3611.6763 5579.8464 10.2866 -90143.9774 2044.7677 0.0000 0.0000 0.0000 -76334.5457 0.0000 -76334.5457 -76334.5457 0.0000 -4467.8687 -4457.1585 329585.6008 -4467.8687 -4457.1585 LINE MINIMIZER BRACKET: DX 0.000540464 6.00516e-06 DU -0.995278 7.86098e-05 DUDX -3719.42 -52.4276 -11.6754 PRESSURE: 2028 -4554.66 -122.004 -80.801 -122.004 -4614.45 21.2689 -80.801 21.2689 -4234.17 GPRESSURE: 2028 -4548.55 -120.774 -80.9674 -122.384 -4601.2 20.5317 -80.8121 21.5703 -4221.64 ENERGY: 2028 2562.8036 3611.6535 5579.8470 10.2873 -90143.8865 2044.7494 0.0000 0.0000 0.0000 -76334.5457 0.0000 -76334.5457 -76334.5457 0.0000 -4467.7597 -4457.1274 329585.6008 -4467.7597 -4457.1274 LINE MINIMIZER REDUCING GRADIENT FROM 7847.14 TO 7.84714 PRESSURE: 2029 -4547.65 -120.29 -82.9091 -120.29 -4609.83 19.6439 -82.9091 19.6439 -4229.87 GPRESSURE: 2029 -4548.25 -120.362 -82.5782 -121.462 -4600.86 19.8888 -82.2012 21.0102 -4219.77 ENERGY: 2029 2560.5378 3611.6938 5579.7016 10.1242 -90145.7680 2045.7716 0.0000 0.0000 0.0000 -76337.9390 0.0000 -76337.9390 -76337.9390 0.0000 -4462.4482 -4456.2934 329585.6008 -4462.4482 -4456.2934 PRESSURE: 2030 -4541.56 -118.458 -85.0179 -118.458 -4605.99 18.0099 -85.0179 18.0099 -4226.41 GPRESSURE: 2030 -4548.03 -119.836 -84.1755 -120.429 -4600.47 19.2327 -83.5712 20.4458 -4218.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2559.7986 3612.3275 5579.5814 9.9866 -90147.6428 2046.9387 0.0000 0.0000 0.0000 -76339.0100 0.0000 -76339.0100 -76339.0100 0.0000 -4457.9867 -4455.5067 329585.6008 -4457.9867 -4455.5067 PRESSURE: 2031 -4532.28 -114.769 -89.3411 -114.769 -4601.22 14.9925 -89.3411 14.9925 -4221.75 GPRESSURE: 2031 -4548 -118.774 -87.4191 -118.337 -4600.04 18.1871 -86.3739 19.547 -4214.57 ENERGY: 2031 2562.9078 3615.3715 5579.4169 9.7877 -90151.4849 2049.7067 0.0000 0.0000 0.0000 -76334.2944 0.0000 -76334.2944 -76334.2944 0.0000 -4451.7498 -4454.2035 329585.6008 -4451.7498 -4454.2035 LINE MINIMIZER BRACKET: DX 0.000574058 0.00114812 DU -1.07097 4.71561 DUDX -3858.05 132.629 8121.48 PRESSURE: 2032 -4542.1 -118.634 -84.8011 -118.634 -4606.33 18.1813 -84.8011 18.1813 -4226.72 GPRESSURE: 2032 -4548.03 -119.881 -84.0106 -120.525 -4600.5 19.3054 -83.4298 20.5098 -4218.19 ENERGY: 2032 2559.8038 3612.2374 5579.5923 9.9992 -90147.4470 2046.8155 0.0000 0.0000 0.0000 -76338.9989 0.0000 -76338.9989 -76338.9989 0.0000 -4458.3846 -4455.5737 329585.6008 -4458.3846 -4455.5737 LINE MINIMIZER BRACKET: DX 5.74058e-05 0.00114812 DU -0.0111224 4.71561 DUDX -266.457 132.629 8121.48 PRESSURE: 2033 -4541.67 -118.5 -84.9764 -118.5 -4606.07 18.0554 -84.9764 18.0554 -4226.47 GPRESSURE: 2033 -4548.03 -119.851 -84.1445 -120.455 -4600.48 19.2572 -83.5448 20.4692 -4218.05 ENERGY: 2033 2559.7984 3612.3087 5579.5836 9.9891 -90147.6051 2046.9135 0.0000 0.0000 0.0000 -76339.0117 0.0000 -76339.0117 -76339.0117 0.0000 -4458.0693 -4455.5225 329585.6008 -4458.0693 -4455.5225 LINE MINIMIZER BRACKET: DX 4.57419e-05 1.16638e-05 DU -0.0128632 0.00174078 DUDX -266.457 51.559 132.629 PRESSURE: 2034 -4541.71 -118.516 -84.9616 -118.516 -4606.09 18.0703 -84.9616 18.0703 -4226.49 GPRESSURE: 2034 -4548.03 -119.857 -84.1331 -120.465 -4600.48 19.2644 -83.5362 20.4755 -4218.06 ENERGY: 2034 2559.7985 3612.3014 5579.5845 9.9901 -90147.5860 2046.9037 0.0000 0.0000 0.0000 -76339.0078 0.0000 -76339.0078 -76339.0078 0.0000 -4458.0968 -4455.5239 329585.6008 -4458.0968 -4455.5239 LINE MINIMIZER BRACKET: DX 4.57419e-06 1.16638e-05 DU -0.00388465 0.00174078 DUDX 19.7599 51.559 132.629 PRESSURE: 2035 -4541.67 -118.5 -84.9764 -118.5 -4606.07 18.0554 -84.9764 18.0554 -4226.47 GPRESSURE: 2035 -4548.03 -119.851 -84.1445 -120.455 -4600.48 19.2572 -83.5448 20.4692 -4218.05 ENERGY: 2035 2559.7984 3612.3087 5579.5836 9.9891 -90147.6051 2046.9135 0.0000 0.0000 0.0000 -76339.0117 0.0000 -76339.0117 -76339.0117 0.0000 -4458.0693 -4455.5225 329585.6008 -4458.0693 -4455.5225 LINE MINIMIZER REDUCING GRADIENT FROM 6946.51 TO 6.94651 PRESSURE: 2036 -4532.23 -122.726 -83.8092 -122.726 -4598.11 21.8341 -83.8092 21.8341 -4212.33 GPRESSURE: 2036 -4546.12 -122.307 -83.9709 -123.244 -4601.63 22.6691 -83.4167 24.1315 -4215.27 ENERGY: 2036 2555.8070 3611.3323 5579.3650 9.9497 -90146.1795 2047.6371 0.0000 0.0000 0.0000 -76342.0885 0.0000 -76342.0885 -76342.0885 0.0000 -4447.5554 -4454.3397 329585.6008 -4447.5554 -4454.3397 PRESSURE: 2037 -4523.45 -126.855 -82.6509 -126.855 -4591.01 25.5793 -82.6509 25.5793 -4198.93 GPRESSURE: 2037 -4544.16 -124.663 -83.7765 -125.93 -4602.91 26.062 -83.269 27.7733 -4212.61 ENERGY: 2037 2553.0970 3610.8722 5579.1730 9.9368 -90144.7577 2048.4801 0.0000 0.0000 0.0000 -76343.1986 0.0000 -76343.1986 -76343.1986 0.0000 -4437.7929 -4453.2271 329585.6008 -4437.7929 -4453.2271 PRESSURE: 2038 -4508.26 -135.245 -80.4366 -135.245 -4579.19 33.1403 -80.4366 33.1403 -4174.4 GPRESSURE: 2038 -4540.47 -129.51 -83.3931 -131.415 -4605.75 32.9613 -83.0059 35.1687 -4207.71 ENERGY: 2038 2551.5239 3611.4983 5578.8694 9.9897 -90142.0052 2050.5254 0.0000 0.0000 0.0000 -76339.5985 0.0000 -76339.5985 -76339.5985 0.0000 -4420.6154 -4451.3068 329585.6008 -4420.6154 -4451.3068 LINE MINIMIZER BRACKET: DX 0.000581436 0.00116287 DU -1.1101 3.60006 DUDX -3589.56 -232.864 6482.35 PRESSURE: 2039 -4521.79 -127.699 -82.4281 -127.699 -4589.66 26.3439 -82.4281 26.3439 -4196.32 GPRESSURE: 2039 -4543.78 -125.154 -83.7408 -126.483 -4603.16 26.7574 -83.2468 28.5203 -4212.08 ENERGY: 2039 2552.7089 3610.8421 5579.1378 9.9374 -90144.4694 2048.6631 0.0000 0.0000 0.0000 -76343.1801 0.0000 -76343.1801 -76343.1801 0.0000 -4435.9253 -4453.0074 329585.6008 -4435.9253 -4453.0074 LINE MINIMIZER BRACKET: DX 0.000581436 0.000116287 DU -1.1101 0.0184423 DUDX -3589.56 -232.864 438.546 PRESSURE: 2040 -4522.95 -127.099 -82.596 -127.099 -4590.6 25.8038 -82.596 25.8038 -4198.14 GPRESSURE: 2040 -4544.05 -124.803 -83.7786 -126.087 -4602.99 26.2665 -83.2733 27.9926 -4212.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2552.9762 3610.8611 5579.1624 9.9369 -90144.6704 2048.5340 0.0000 0.0000 0.0000 -76343.1997 0.0000 -76343.1997 -76343.1997 0.0000 -4437.2324 -4453.1601 329585.6008 -4437.2324 -4453.1601 LINE MINIMIZER BRACKET: DX 3.45876e-05 8.16996e-05 DU -0.00117552 0.0196178 DUDX -232.864 -33.1171 438.546 PRESSURE: 2041 -4522.85 -127.153 -82.5767 -127.153 -4590.51 25.8516 -82.5767 25.8516 -4197.96 GPRESSURE: 2041 -4544.03 -124.832 -83.7723 -126.121 -4603.01 26.3092 -83.2685 28.039 -4212.41 ENERGY: 2041 2552.9484 3610.8587 5579.1600 9.9369 -90144.6549 2048.5468 0.0000 0.0000 0.0000 -76343.2042 0.0000 -76343.2042 -76343.2042 0.0000 -4437.1065 -4453.1502 329585.6008 -4437.1065 -4453.1502 LINE MINIMIZER BRACKET: DX 8.16996e-06 7.35296e-05 DU -0.00442819 0.024046 DUDX -33.1171 14.0441 438.546 PRESSURE: 2042 -4522.86 -127.149 -82.5788 -127.149 -4590.52 25.8465 -82.5788 25.8465 -4197.98 GPRESSURE: 2042 -4544.03 -124.83 -83.7731 -126.119 -4603 26.3046 -83.269 28.034 -4212.41 ENERGY: 2042 2552.9511 3610.8589 5579.1602 9.9369 -90144.6544 2048.5456 0.0000 0.0000 0.0000 -76343.2017 0.0000 -76343.2017 -76343.2017 0.0000 -4437.1166 -4453.1488 329585.6008 -4437.1166 -4453.1488 LINE MINIMIZER BRACKET: DX 8.16996e-07 7.35296e-05 DU -0.00251954 0.024046 DUDX 9.33061 14.0441 438.546 PRESSURE: 2043 -4522.85 -127.153 -82.5767 -127.153 -4590.51 25.8516 -82.5767 25.8516 -4197.96 GPRESSURE: 2043 -4544.03 -124.832 -83.7723 -126.121 -4603.01 26.3092 -83.2685 28.039 -4212.41 ENERGY: 2043 2552.9484 3610.8587 5579.1600 9.9369 -90144.6549 2048.5468 0.0000 0.0000 0.0000 -76343.2042 0.0000 -76343.2042 -76343.2042 0.0000 -4437.1065 -4453.1502 329585.6008 -4437.1065 -4453.1502 LINE MINIMIZER REDUCING GRADIENT FROM 7792.83 TO 7.79283 PRESSURE: 2044 -4530.9 -122.836 -83.3969 -122.836 -4593.81 24.6037 -83.3969 24.6037 -4208.45 GPRESSURE: 2044 -4546.3 -120.706 -85.2874 -121.917 -4601.6 23.4862 -84.6446 24.8229 -4218.25 ENERGY: 2044 2553.2711 3610.5299 5578.9929 10.0016 -90148.9675 2049.8041 0.0000 0.0000 0.0000 -76346.3679 0.0000 -76346.3679 -76346.3679 0.0000 -4444.3860 -4455.3819 329585.6008 -4444.3860 -4455.3819 PRESSURE: 2045 -4539.69 -118.419 -84.1883 -118.419 -4597.94 23.3169 -84.1883 23.3169 -4219.66 GPRESSURE: 2045 -4548.57 -116.479 -86.7581 -117.605 -4600.31 20.6237 -85.9744 21.5564 -4224.16 ENERGY: 2045 2554.9109 3610.6552 5578.8492 10.0825 -90153.2925 2051.1880 0.0000 0.0000 0.0000 -76347.6067 0.0000 -76347.6067 -76347.6067 0.0000 -4452.4298 -4457.6777 329585.6008 -4452.4298 -4457.6777 PRESSURE: 2046 -4559.64 -109.535 -85.7407 -109.535 -4608.65 20.8195 -85.7407 20.8195 -4243.99 GPRESSURE: 2046 -4553.22 -107.955 -89.6341 -108.888 -4598 14.9665 -88.5598 15.072 -4235.98 ENERGY: 2046 2562.1472 3612.2688 5578.6319 10.2935 -90161.9376 2054.3373 0.0000 0.0000 0.0000 -76344.2589 0.0000 -76344.2589 -76344.2589 0.0000 -4470.7599 -4462.3994 329585.6008 -4470.7599 -4462.3994 LINE MINIMIZER BRACKET: DX 0.000527425 0.00105485 DU -1.23875 3.34777 DUDX -4163.41 -529.609 6752.39 PRESSURE: 2047 -4541.53 -117.517 -84.3505 -117.517 -4598.84 23.0596 -84.3505 23.0596 -4221.99 GPRESSURE: 2047 -4549.01 -115.616 -87.0569 -116.72 -4600.04 20.0514 -86.2411 20.9026 -4225.36 ENERGY: 2047 2555.3970 3610.7348 5578.8233 10.1007 -90154.1513 2051.4800 0.0000 0.0000 0.0000 -76347.6155 0.0000 -76347.6155 -76347.6155 0.0000 -4454.1212 -4458.1353 329585.6008 -4454.1212 -4458.1353 LINE MINIMIZER BRACKET: DX 0.000105485 0.000949366 DU -0.00888475 3.35666 DUDX -529.609 197.631 6752.39 PRESSURE: 2048 -4540.87 -117.839 -84.2963 -117.839 -4598.51 23.1564 -84.2963 23.1564 -4221.16 GPRESSURE: 2048 -4548.84 -115.924 -86.955 -117.036 -4600.12 20.2588 -86.1505 21.1384 -4224.93 ENERGY: 2048 2555.2205 3610.7048 5578.8323 10.0942 -90153.8375 2051.3770 0.0000 0.0000 0.0000 -76347.6086 0.0000 -76347.6086 -76347.6086 0.0000 -4453.5100 -4457.9600 329585.6008 -4453.5100 -4457.9600 LINE MINIMIZER BRACKET: DX 3.69816e-05 0.000949366 DU -0.00692628 3.35666 DUDX -57.4067 197.631 6752.39 PRESSURE: 2049 -4541.36 -117.603 -84.3362 -117.603 -4598.77 23.0866 -84.3362 23.0866 -4221.79 GPRESSURE: 2049 -4548.97 -115.698 -87.0303 -116.805 -4600.07 20.1067 -86.2176 20.965 -4225.26 ENERGY: 2049 2555.3511 3610.7269 5578.8256 10.0990 -90154.0784 2051.4535 0.0000 0.0000 0.0000 -76347.6224 0.0000 -76347.6224 -76347.6224 0.0000 -4453.9729 -4458.0995 329585.6008 -4453.9729 -4458.0995 LINE MINIMIZER BRACKET: DX 2.74878e-05 9.49378e-06 DU -0.0137532 0.00682697 DUDX -57.4067 132.186 197.631 PRESSURE: 2050 -4541.31 -117.63 -84.3353 -117.63 -4598.73 23.0939 -84.3353 23.0939 -4221.72 GPRESSURE: 2050 -4548.95 -115.724 -87.0261 -116.832 -4600.07 20.1224 -86.2139 20.9833 -4225.22 TIMING: 2050 CPU: 21.3175, 0.0100751/step Wall: 21.3175, 0.0100751/step, 0.00545734 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050 2555.3372 3610.7245 5578.8263 10.0985 -90154.0484 2051.4455 0.0000 0.0000 0.0000 -76347.6163 0.0000 -76347.6163 -76347.6163 0.0000 -4453.9188 -4458.0793 329585.6008 -4453.9188 -4458.0793 LINE MINIMIZER BRACKET: DX 2.87221e-06 9.49378e-06 DU -0.00606504 0.00682697 DUDX 112.358 132.186 197.631 PRESSURE: 2051 -4541.36 -117.603 -84.3362 -117.603 -4598.77 23.0866 -84.3362 23.0866 -4221.79 GPRESSURE: 2051 -4548.97 -115.698 -87.0303 -116.805 -4600.07 20.1067 -86.2176 20.965 -4225.26 ENERGY: 2051 2555.3511 3610.7269 5578.8256 10.0990 -90154.0784 2051.4535 0.0000 0.0000 0.0000 -76347.6224 0.0000 -76347.6224 -76347.6224 0.0000 -4453.9729 -4458.0995 329585.6008 -4453.9729 -4458.0995 LINE MINIMIZER REDUCING GRADIENT FROM 7867.59 TO 7.86759 PRESSURE: 2052 -4557.55 -119.571 -86.3645 -119.571 -4617.84 25.8202 -86.3645 25.8202 -4232.95 GPRESSURE: 2052 -4552.67 -119.522 -88.5238 -120.773 -4607.63 23.367 -88.6487 23.6515 -4224.95 ENERGY: 2052 2558.7048 3610.8479 5578.7339 10.1643 -90161.8033 2052.7934 0.0000 0.0000 0.0000 -76350.5590 0.0000 -76350.5590 -76350.5590 0.0000 -4469.4487 -4461.7483 329585.6008 -4469.4487 -4461.7483 PRESSURE: 2053 -4574.61 -121.55 -88.4939 -121.55 -4637.8 28.5331 -88.4939 28.5331 -4244.88 GPRESSURE: 2053 -4556.52 -123.349 -90.1101 -124.749 -4615.35 26.6126 -91.1734 26.3102 -4224.76 ENERGY: 2053 2563.4485 3611.4681 5578.6673 10.2518 -90169.6017 2054.2707 0.0000 0.0000 0.0000 -76351.4953 0.0000 -76351.4953 -76351.4953 0.0000 -4485.7626 -4465.5447 329585.6008 -4485.7626 -4465.5447 PRESSURE: 2054 -4611.35 -125.696 -92.7572 -125.696 -4680.11 34.0598 -92.7572 34.0598 -4270.78 GPRESSURE: 2054 -4564.68 -131.147 -93.2426 -132.843 -4631.07 33.2278 -96.1889 31.7368 -4224.51 ENERGY: 2054 2577.1081 3614.2064 5578.6085 10.4926 -90185.2793 2057.6375 0.0000 0.0000 0.0000 -76347.2261 0.0000 -76347.2261 -76347.2261 0.0000 -4520.7430 -4473.4179 329585.6008 -4520.7430 -4473.4179 LINE MINIMIZER BRACKET: DX 0.000509142 0.00101828 DU -0.936294 4.2692 DUDX -3839.29 189.39 8250.63 PRESSURE: 2055 -4572.87 -121.339 -88.279 -121.339 -4635.75 28.2588 -88.279 28.2588 -4243.63 GPRESSURE: 2055 -4556.13 -122.953 -89.9501 -124.339 -4614.56 26.2844 -90.9198 26.0413 -4224.76 ENERGY: 2055 2562.9116 3611.3836 5578.6729 10.2421 -90168.8128 2054.1168 0.0000 0.0000 0.0000 -76351.4859 0.0000 -76351.4859 -76351.4859 0.0000 -4484.0868 -4465.1521 329585.6008 -4484.0868 -4465.1521 LINE MINIMIZER BRACKET: DX 5.09142e-05 0.00101828 DU -0.00937527 4.2692 DUDX -213.529 189.39 8250.63 PRESSURE: 2056 -4574.16 -121.5 -88.4462 -121.5 -4637.28 28.4613 -88.4462 28.4613 -4244.56 GPRESSURE: 2056 -4556.41 -123.252 -90.0762 -124.648 -4615.15 26.5273 -91.115 26.2398 -4224.76 ENERGY: 2056 2563.3111 3611.4462 5578.6687 10.2493 -90169.3987 2054.2316 0.0000 0.0000 0.0000 -76351.4918 0.0000 -76351.4918 -76351.4918 0.0000 -4485.3334 -4465.4418 329585.6008 -4485.3334 -4465.4418 LINE MINIMIZER BRACKET: DX 1.29075e-05 0.00101828 DU -0.00343322 4.2692 DUDX 87.2559 189.39 8250.63 PRESSURE: 2057 -4574.61 -121.55 -88.4939 -121.55 -4637.8 28.5331 -88.4939 28.5331 -4244.88 GPRESSURE: 2057 -4556.52 -123.349 -90.1101 -124.749 -4615.35 26.6126 -91.1734 26.3102 -4224.76 ENERGY: 2057 2563.4485 3611.4681 5578.6673 10.2518 -90169.6017 2054.2707 0.0000 0.0000 0.0000 -76351.4953 0.0000 -76351.4953 -76351.4953 0.0000 -4485.7626 -4465.5447 329585.6008 -4485.7626 -4465.5447 LINE MINIMIZER REDUCING GRADIENT FROM 6622.43 TO 6.62243 PRESSURE: 2058 -4570.89 -117.324 -88.9815 -117.324 -4627.54 24.785 -88.9815 24.785 -4235.68 GPRESSURE: 2058 -4553.53 -118.627 -88.975 -120.198 -4608.12 25.2879 -92.0992 24.9407 -4219.07 ENERGY: 2058 2562.4782 3610.5796 5578.5703 10.2444 -90171.3476 2055.2108 0.0000 0.0000 0.0000 -76354.2643 0.0000 -76354.2643 -76354.2643 0.0000 -4478.0344 -4460.2437 329585.6008 -4478.0344 -4460.2437 PRESSURE: 2059 -4568 -113.186 -89.449 -113.186 -4617.91 20.9837 -89.449 20.9837 -4227.19 GPRESSURE: 2059 -4550.79 -113.999 -87.8118 -115.73 -4600.93 23.9207 -92.9934 23.5227 -4213.57 ENERGY: 2059 2562.4935 3610.0855 5578.4951 10.2547 -90173.1941 2056.2500 0.0000 0.0000 0.0000 -76355.6153 0.0000 -76355.6153 -76355.6153 0.0000 -4471.0321 -4455.0995 329585.6008 -4471.0321 -4455.0995 PRESSURE: 2060 -4563.86 -104.829 -90.3364 -104.829 -4600.64 13.4343 -90.3364 13.4343 -4211.73 GPRESSURE: 2060 -4545.16 -104.677 -85.4235 -106.707 -4586.75 21.2492 -94.704 20.7289 -4202.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2565.4807 3610.2809 5578.4098 10.3292 -90176.7975 2058.6269 0.0000 0.0000 0.0000 -76353.6700 0.0000 -76353.6700 -76353.6700 0.0000 -4458.7443 -4444.8156 329585.6008 -4458.7443 -4444.8156 LINE MINIMIZER BRACKET: DX 0.000535405 0.00107081 DU -1.35107 1.94529 DUDX -3811.77 -1000.55 4625.98 PRESSURE: 2061 -4567.14 -111.704 -89.6153 -111.704 -4614.59 19.6604 -89.6153 19.6604 -4224.33 GPRESSURE: 2061 -4549.84 -112.343 -87.3991 -114.132 -4598.34 23.4605 -93.3096 23.0443 -4211.65 ENERGY: 2061 2562.7361 3610.0049 5578.4736 10.2627 -90173.8455 2056.6430 0.0000 0.0000 0.0000 -76355.7252 0.0000 -76355.7252 -76355.7252 0.0000 -4468.6862 -4453.2764 329585.6008 -4468.6862 -4453.2764 LINE MINIMIZER BRACKET: DX 0.000190153 0.000880656 DU -0.109888 2.05517 DUDX -1000.55 -1.72044 4625.98 LINE MINIMIZER REDUCING GRADIENT FROM 6656.37 TO 6.65637 PRESSURE: 2062 -4555.44 -115.807 -89.6624 -115.807 -4605.79 23.3152 -89.6624 23.3152 -4216.14 GPRESSURE: 2062 -4548.35 -114.953 -86.5581 -115.533 -4601.8 26.1133 -92.6776 26.3193 -4213.97 ENERGY: 2062 2559.3909 3608.6753 5578.3555 10.2023 -90173.0915 2058.1389 0.0000 0.0000 0.0000 -76358.3285 0.0000 -76358.3285 -76358.3285 0.0000 -4459.1238 -4454.7040 329585.6008 -4459.1238 -4454.7040 PRESSURE: 2063 -4544.26 -119.962 -89.7143 -119.962 -4597.59 27.0083 -89.7143 27.0083 -4208.52 GPRESSURE: 2063 -4546.83 -117.608 -85.7234 -116.979 -4605.31 28.8135 -92.0554 29.635 -4216.35 ENERGY: 2063 2557.2385 3607.7419 5578.2553 10.1614 -90172.3027 2059.7241 0.0000 0.0000 0.0000 -76359.1815 0.0000 -76359.1815 -76359.1815 0.0000 -4450.1242 -4456.1622 329585.6008 -4450.1242 -4456.1622 PRESSURE: 2064 -4524.04 -128.386 -90.0231 -128.386 -4583.28 34.5254 -90.0231 34.5254 -4195 GPRESSURE: 2064 -4544.28 -123.023 -84.2901 -119.971 -4612.77 34.3666 -91.0545 36.4097 -4221.36 ENERGY: 2064 2556.5088 3607.0662 5578.1090 10.1384 -90170.8720 2063.1635 0.0000 0.0000 0.0000 -76355.8862 0.0000 -76355.8862 -76355.8862 0.0000 -4434.1068 -4459.4738 329585.6008 -4434.1068 -4459.4738 LINE MINIMIZER BRACKET: DX 0.000517733 0.00103547 DU -0.852986 3.2953 DUDX -3365.76 -74.5302 6511.11 PRESSURE: 2065 -4542.09 -120.792 -89.7544 -120.792 -4595.97 27.7453 -89.7544 27.7453 -4207.02 GPRESSURE: 2065 -4546.52 -118.138 -85.5895 -117.265 -4605.97 29.3532 -91.9619 30.2989 -4216.8 ENERGY: 2065 2556.9511 3607.6028 5578.2374 10.1555 -90172.1151 2060.0519 0.0000 0.0000 0.0000 -76359.1164 0.0000 -76359.1164 -76359.1164 0.0000 -4448.3617 -4456.4281 329585.6008 -4448.3617 -4456.4281 LINE MINIMIZER BRACKET: DX 0.000517733 0.000103547 DU -0.852986 0.0650912 DUDX -3365.76 -74.5302 583.822 PRESSURE: 2066 -4544.04 -120.051 -89.7177 -120.051 -4597.43 27.0786 -89.7177 27.0786 -4208.38 GPRESSURE: 2066 -4546.79 -117.666 -85.7098 -117.013 -4605.38 28.8641 -92.0455 29.6985 -4216.4 ENERGY: 2066 2557.2076 3607.7273 5578.2534 10.1607 -90172.2857 2059.7568 0.0000 0.0000 0.0000 -76359.1799 0.0000 -76359.1799 -76359.1799 0.0000 -4449.9491 -4456.1910 329585.6008 -4449.9491 -4456.1910 LINE MINIMIZER BRACKET: DX 0.000517733 1.03547e-05 DU -0.852986 0.0015879 DUDX -3365.76 -74.5302 -8.68 PRESSURE: 2067 -4544.26 -119.962 -89.7143 -119.962 -4597.59 27.0083 -89.7143 27.0083 -4208.52 GPRESSURE: 2067 -4546.83 -117.608 -85.7234 -116.979 -4605.31 28.8135 -92.0554 29.635 -4216.35 ENERGY: 2067 2557.2385 3607.7419 5578.2553 10.1614 -90172.3027 2059.7241 0.0000 0.0000 0.0000 -76359.1815 0.0000 -76359.1815 -76359.1815 0.0000 -4450.1242 -4456.1622 329585.6008 -4450.1242 -4456.1622 LINE MINIMIZER REDUCING GRADIENT FROM 6922.04 TO 6.92204 PRESSURE: 2068 -4538.63 -119.92 -90.8528 -119.92 -4588.37 27.1534 -90.8528 27.1534 -4199.47 GPRESSURE: 2068 -4543.76 -118.004 -87.31 -116.349 -4599.86 26.7998 -92.35 28.2186 -4209.26 ENERGY: 2068 2556.9073 3607.0738 5578.0876 10.1254 -90174.9238 2060.9986 0.0000 0.0000 0.0000 -76361.7311 0.0000 -76361.7311 -76361.7311 0.0000 -4442.1557 -4450.9585 329585.6008 -4442.1557 -4450.9585 PRESSURE: 2069 -4533.67 -119.923 -91.9554 -119.923 -4579.95 27.2978 -91.9554 27.2978 -4190.95 GPRESSURE: 2069 -4540.81 -118.457 -88.8521 -115.772 -4594.65 24.7945 -92.6089 26.7993 -4202.2 ENERGY: 2069 2557.8296 3606.7801 5577.9387 10.1124 -90177.5965 2062.3695 0.0000 0.0000 0.0000 -76362.5662 0.0000 -76362.5662 -76362.5662 0.0000 -4434.8555 -4445.8894 329585.6008 -4434.8555 -4445.8894 PRESSURE: 2070 -4525.55 -119.901 -94.0345 -119.901 -4564.93 27.648 -94.0345 27.648 -4175.63 GPRESSURE: 2070 -4535.01 -119.37 -91.8118 -114.612 -4584.45 20.8686 -92.9981 24.0453 -4188.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2563.4363 3607.3152 5577.6975 10.1556 -90182.9064 2065.4017 0.0000 0.0000 0.0000 -76358.9001 0.0000 -76358.9001 -76358.9001 0.0000 -4422.0362 -4435.9343 329585.6008 -4422.0362 -4435.9343 LINE MINIMIZER BRACKET: DX 0.000494421 0.000988843 DU -0.835083 3.66614 DUDX -3377.1 168.664 7265 PRESSURE: 2071 -4534.13 -119.935 -91.8666 -119.935 -4580.75 27.287 -91.8666 27.287 -4191.77 GPRESSURE: 2071 -4541.1 -118.423 -88.7181 -115.842 -4595.16 24.9977 -92.6052 26.9432 -4202.9 ENERGY: 2071 2557.6809 3606.7927 5577.9527 10.1127 -90177.3242 2062.2280 0.0000 0.0000 0.0000 -76362.5572 0.0000 -76362.5572 -76362.5572 0.0000 -4435.5523 -4446.3874 329585.6008 -4435.5523 -4446.3874 LINE MINIMIZER BRACKET: DX 4.94421e-05 0.000988843 DU -0.00903508 3.66614 DUDX -185.939 168.664 7265 PRESSURE: 2072 -4533.79 -119.927 -91.9326 -119.927 -4580.14 27.2954 -91.9326 27.2954 -4191.14 GPRESSURE: 2072 -4540.88 -118.45 -88.8188 -115.79 -4594.78 24.8434 -92.606 26.8339 -4202.37 ENERGY: 2072 2557.7928 3606.7828 5577.9421 10.1124 -90177.5322 2062.3354 0.0000 0.0000 0.0000 -76362.5667 0.0000 -76362.5667 -76362.5667 0.0000 -4435.0235 -4446.0104 329585.6008 -4435.0235 -4446.0104 LINE MINIMIZER BRACKET: DX 3.75767e-05 1.18654e-05 DU -0.00957289 0.000537816 DUDX -185.939 83.5759 168.664 PRESSURE: 2073 -4533.82 -119.932 -91.9235 -119.932 -4580.21 27.2946 -91.9235 27.2946 -4191.22 GPRESSURE: 2073 -4540.91 -118.451 -88.8053 -115.801 -4594.82 24.8626 -92.6049 26.8477 -4202.44 ENERGY: 2073 2557.7786 3606.7839 5577.9434 10.1125 -90177.5035 2062.3221 0.0000 0.0000 0.0000 -76362.5631 0.0000 -76362.5631 -76362.5631 0.0000 -4435.0850 -4446.0533 329585.6008 -4435.0850 -4446.0533 LINE MINIMIZER BRACKET: DX 4.64117e-06 1.18654e-05 DU -0.00364571 0.000537816 DUDX 50.2819 83.5759 168.664 PRESSURE: 2074 -4533.79 -119.927 -91.9326 -119.927 -4580.14 27.2954 -91.9326 27.2954 -4191.14 GPRESSURE: 2074 -4540.88 -118.45 -88.8187 -115.79 -4594.78 24.8434 -92.606 26.8339 -4202.37 ENERGY: 2074 2557.7928 3606.7828 5577.9421 10.1124 -90177.5323 2062.3354 0.0000 0.0000 0.0000 -76362.5668 0.0000 -76362.5668 -76362.5668 0.0000 -4435.0235 -4446.0104 329585.6008 -4435.0235 -4446.0104 LINE MINIMIZER REDUCING GRADIENT FROM 6089.32 TO 6.08932 PRESSURE: 2075 -4540.04 -117.394 -88.8528 -117.394 -4585.74 26.2135 -88.8528 26.2135 -4196.56 GPRESSURE: 2075 -4539.78 -117.764 -86.6987 -115.425 -4592.15 24.3149 -89.9153 26.0292 -4198.98 ENERGY: 2075 2559.9753 3607.6466 5577.8126 10.1631 -90184.1477 2063.4344 0.0000 0.0000 0.0000 -76365.1158 0.0000 -76365.1158 -76365.1158 0.0000 -4440.7812 -4443.6357 329585.6008 -4440.7812 -4443.6357 PRESSURE: 2076 -4546.78 -114.817 -85.6724 -114.817 -4591.84 25.1428 -85.6724 25.1428 -4202.43 GPRESSURE: 2076 -4538.68 -117.039 -84.4794 -115.016 -4589.52 23.7926 -87.125 25.2327 -4195.62 ENERGY: 2076 2562.8465 3608.8230 5577.6997 10.2289 -90190.7517 2064.6118 0.0000 0.0000 0.0000 -76366.5418 0.0000 -76366.5418 -76366.5418 0.0000 -4447.0163 -4441.2700 329585.6008 -4447.0163 -4441.2700 PRESSURE: 2077 -4561.63 -109.674 -79.3753 -109.674 -4605.66 23.1017 -79.3753 23.1017 -4215.57 GPRESSURE: 2077 -4536.35 -115.609 -80.1112 -114.222 -4584.43 22.8235 -81.6163 23.7081 -4188.99 ENERGY: 2077 2570.6583 3612.1130 5577.5233 10.4063 -90203.9548 2067.2033 0.0000 0.0000 0.0000 -76366.0506 0.0000 -76366.0506 -76366.0506 0.0000 -4460.9512 -4436.5915 329585.6008 -4460.9512 -4436.5915 LINE MINIMIZER BRACKET: DX 0.000506067 0.00101213 DU -1.42608 0.49124 DUDX -3916.07 -1740.57 2616.02 PRESSURE: 2078 -4552.33 -112.826 -83.1608 -112.826 -4596.93 24.3186 -83.1608 24.3186 -4207.4 GPRESSURE: 2078 -4537.75 -116.497 -82.7218 -114.725 -4587.45 23.3935 -84.921 24.613 -4193.06 ENERGY: 2078 2565.5721 3609.9606 5577.6228 10.2909 -90195.9040 2065.5873 0.0000 0.0000 0.0000 -76366.8703 0.0000 -76366.8703 -76366.8703 0.0000 -4452.2197 -4439.4193 329585.6008 -4452.2197 -4439.4193 LINE MINIMIZER BRACKET: DX 0.000395722 0.000616412 DU -0.32846 0.8197 DUDX -1740.57 -38.2832 2616.02 PRESSURE: 2079 -4553.22 -112.508 -82.7864 -112.508 -4597.74 24.1858 -82.7864 24.1858 -4208.15 GPRESSURE: 2079 -4537.6 -116.404 -82.4649 -114.672 -4587.12 23.3243 -84.5932 24.5106 -4192.62 ENERGY: 2079 2566.0346 3610.1549 5577.6118 10.3014 -90196.6882 2065.7436 0.0000 0.0000 0.0000 -76366.8418 0.0000 -76366.8418 -76366.8418 0.0000 -4453.0356 -4439.1107 329585.6008 -4453.0356 -4439.1107 LINE MINIMIZER BRACKET: DX 0.000395722 6.16412e-05 DU -0.32846 0.0285232 DUDX -1740.57 -38.2832 226.992 PRESSURE: 2080 -4552.41 -112.791 -83.1276 -112.791 -4597.02 24.3076 -83.1276 24.3076 -4207.47 GPRESSURE: 2080 -4537.72 -116.486 -82.7001 -114.717 -4587.43 23.389 -84.8924 24.6048 -4193.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2565.6179 3609.9798 5577.6217 10.2920 -90195.9813 2065.6029 0.0000 0.0000 0.0000 -76366.8670 0.0000 -76366.8670 -76366.8670 0.0000 -4452.2996 -4439.3871 329585.6008 -4452.2996 -4439.3871 LINE MINIMIZER BRACKET: DX 0.000395722 6.16412e-06 DU -0.32846 0.00330553 DUDX -1740.57 -38.2832 -11.7626 PRESSURE: 2081 -4552.33 -112.826 -83.1608 -112.826 -4596.93 24.3186 -83.1608 24.3186 -4207.4 GPRESSURE: 2081 -4537.75 -116.497 -82.7218 -114.725 -4587.45 23.3935 -84.921 24.613 -4193.06 ENERGY: 2081 2565.5721 3609.9606 5577.6228 10.2909 -90195.9040 2065.5873 0.0000 0.0000 0.0000 -76366.8703 0.0000 -76366.8703 -76366.8703 0.0000 -4452.2197 -4439.4193 329585.6008 -4452.2197 -4439.4193 LINE MINIMIZER REDUCING GRADIENT FROM 6414.25 TO 6.41425 PRESSURE: 2082 -4548.23 -114.603 -83.2499 -114.603 -4594.96 25.6422 -83.2499 25.6422 -4206.97 GPRESSURE: 2082 -4536.95 -116.848 -83.0594 -116.21 -4587.33 24.9298 -85.6027 26.4403 -4195.14 ENERGY: 2082 2563.9389 3609.6639 5577.4852 10.3431 -90198.0693 2067.2426 0.0000 0.0000 0.0000 -76369.3955 0.0000 -76369.3955 -76369.3955 0.0000 -4450.0574 -4439.8058 329585.6008 -4450.0574 -4439.8058 PRESSURE: 2083 -4544.6 -116.317 -83.2629 -116.317 -4593.56 26.9918 -83.2629 26.9918 -4207.08 GPRESSURE: 2083 -4536.14 -117.125 -83.3313 -117.625 -4587.27 26.4793 -86.2146 28.2794 -4197.29 ENERGY: 2083 2563.0325 3609.6487 5577.3615 10.4090 -90200.2495 2068.9698 0.0000 0.0000 0.0000 -76370.8280 0.0000 -76370.8280 -76370.8280 0.0000 -4448.4117 -4440.2360 329585.6008 -4448.4117 -4440.2360 PRESSURE: 2084 -4538.86 -119.859 -83.22 -119.859 -4592.48 29.655 -83.22 29.655 -4208.8 GPRESSURE: 2084 -4534.63 -117.782 -83.8228 -120.538 -4587.4 29.5153 -87.3831 31.9037 -4201.77 ENERGY: 2084 2563.4006 3610.4621 5577.1556 10.5824 -90204.6935 2072.6416 0.0000 0.0000 0.0000 -76370.4512 0.0000 -76370.4512 -76370.4512 0.0000 -4446.7148 -4441.2670 329585.6008 -4446.7148 -4441.2670 LINE MINIMIZER BRACKET: DX 0.000480699 0.000961399 DU -1.43255 0.376865 DUDX -4136.05 -1857.05 2705.01 PRESSURE: 2085 -4541.96 -117.788 -83.2925 -117.788 -4592.85 28.0738 -83.2925 28.0738 -4207.55 GPRESSURE: 2085 -4535.47 -117.407 -83.5796 -118.838 -4587.29 27.719 -86.7442 29.7617 -4199.13 ENERGY: 2085 2562.8319 3609.8482 5577.2698 10.4739 -90202.0695 2070.4504 0.0000 0.0000 0.0000 -76371.1953 0.0000 -76371.1953 -76371.1953 0.0000 -4447.4521 -4440.6319 329585.6008 -4447.4521 -4440.6319 LINE MINIMIZER BRACKET: DX 0.000396916 0.000564483 DU -0.367253 0.744118 DUDX -1857.05 25.6583 2705.01 PRESSURE: 2086 -4542.22 -117.655 -83.2872 -117.655 -4592.9 27.9582 -83.2872 27.9582 -4207.52 GPRESSURE: 2086 -4535.55 -117.394 -83.552 -118.731 -4587.29 27.5872 -86.6874 29.606 -4198.97 ENERGY: 2086 2562.8297 3609.8196 5577.2785 10.4670 -90201.9000 2070.3001 0.0000 0.0000 0.0000 -76371.2051 0.0000 -76371.2051 -76371.2051 0.0000 -4447.5474 -4440.6058 329585.6008 -4447.5474 -4440.6058 LINE MINIMIZER BRACKET: DX 0.000357225 3.96916e-05 DU -0.377042 0.00978975 DUDX -1857.05 -162.695 25.6583 PRESSURE: 2087 -4542.16 -117.68 -83.2835 -117.68 -4592.88 27.9793 -83.2835 27.9793 -4207.53 GPRESSURE: 2087 -4535.53 -117.395 -83.5531 -118.751 -4587.28 27.6117 -86.6937 29.6353 -4199 ENERGY: 2087 2562.8297 3609.8251 5577.2768 10.4683 -90201.9274 2070.3299 0.0000 0.0000 0.0000 -76371.1975 0.0000 -76371.1975 -76371.1975 0.0000 -4447.5210 -4440.6038 329585.6008 -4447.5210 -4440.6038 LINE MINIMIZER BRACKET: DX 0.000357225 7.88785e-06 DU -0.377042 0.0075796 DUDX -1857.05 -162.695 -125.273 PRESSURE: 2088 -4542.22 -117.655 -83.2872 -117.655 -4592.9 27.9582 -83.2872 27.9582 -4207.52 GPRESSURE: 2088 -4535.55 -117.394 -83.5519 -118.731 -4587.29 27.5872 -86.6874 29.606 -4198.97 ENERGY: 2088 2562.8297 3609.8196 5577.2785 10.4670 -90201.9000 2070.3001 0.0000 0.0000 0.0000 -76371.2051 0.0000 -76371.2051 -76371.2051 0.0000 -4447.5474 -4440.6058 329585.6008 -4447.5474 -4440.6058 LINE MINIMIZER REDUCING GRADIENT FROM 6427.77 TO 6.42777 PRESSURE: 2089 -4537.15 -118.542 -83.688 -118.542 -4583.9 27.2757 -83.688 27.2757 -4197.1 GPRESSURE: 2089 -4537.6 -116.49 -83.1601 -118.754 -4584.8 25.7944 -86.5716 27.892 -4195.62 ENERGY: 2089 2559.7955 3609.3884 5577.1784 10.4514 -90201.9636 2071.6162 0.0000 0.0000 0.0000 -76373.5337 0.0000 -76373.5337 -76373.5337 0.0000 -4439.3847 -4439.3412 329585.6008 -4439.3847 -4439.3412 PRESSURE: 2090 -4532.74 -119.356 -84.1751 -119.356 -4575.46 26.6479 -84.1751 26.6479 -4187.13 GPRESSURE: 2090 -4539.84 -115.505 -82.8506 -118.69 -4582.4 24.0403 -86.5393 26.2212 -4192.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2557.7441 3609.3014 5577.0967 10.4655 -90202.0450 2072.9993 0.0000 0.0000 0.0000 -76374.4380 0.0000 -76374.4380 -76374.4380 0.0000 -4431.7766 -4438.1847 329585.6008 -4431.7766 -4438.1847 PRESSURE: 2091 -4525.51 -120.967 -85.2665 -120.967 -4560.26 25.5501 -85.2665 25.5501 -4168.72 GPRESSURE: 2091 -4544.5 -113.493 -82.3513 -118.523 -4577.9 20.6581 -86.5839 22.9924 -4186 ENERGY: 2091 2556.5931 3610.1582 5576.9882 10.5816 -90202.2094 2075.9690 0.0000 0.0000 0.0000 -76371.9194 0.0000 -76371.9194 -76371.9194 0.0000 -4418.1619 -4436.1319 329585.6008 -4418.1619 -4436.1319 LINE MINIMIZER BRACKET: DX 0.00047196 0.00094392 DU -0.904298 2.51855 DUDX -3401.77 -374.702 5684.13 PRESSURE: 2092 -4531.95 -119.52 -84.2966 -119.52 -4573.84 26.5535 -84.2966 26.5535 -4185.2 GPRESSURE: 2092 -4540.32 -115.307 -82.8128 -118.677 -4581.93 23.72 -86.5565 25.9179 -4191.67 ENERGY: 2092 2557.4518 3609.3253 5577.0826 10.4718 -90202.0717 2073.2840 0.0000 0.0000 0.0000 -76374.4562 0.0000 -76374.4562 -76374.4562 0.0000 -4430.3312 -4437.9748 329585.6008 -4430.3312 -4437.9748 LINE MINIMIZER BRACKET: DX 9.4392e-05 0.000849528 DU -0.0182469 2.5368 DUDX -374.702 230.85 5684.13 PRESSURE: 2093 -4532.15 -119.478 -84.2631 -119.478 -4574.28 26.5826 -84.2631 26.5826 -4185.71 GPRESSURE: 2093 -4540.18 -115.364 -82.8229 -118.682 -4582.05 23.8102 -86.5517 26.0036 -4191.83 ENERGY: 2093 2557.5275 3609.3174 5577.0864 10.4700 -90202.0557 2073.2062 0.0000 0.0000 0.0000 -76374.4483 0.0000 -76374.4483 -76374.4483 0.0000 -4430.7123 -4438.0213 329585.6008 -4430.7123 -4438.0213 LINE MINIMIZER BRACKET: DX 2.56865e-05 0.000849528 DU -0.00794655 2.5368 DUDX 66.0379 230.85 5684.13 PRESSURE: 2094 -4531.95 -119.52 -84.2966 -119.52 -4573.84 26.5535 -84.2966 26.5535 -4185.2 GPRESSURE: 2094 -4540.32 -115.307 -82.8128 -118.677 -4581.93 23.72 -86.5565 25.9179 -4191.67 ENERGY: 2094 2557.4518 3609.3253 5577.0826 10.4718 -90202.0717 2073.2840 0.0000 0.0000 0.0000 -76374.4562 0.0000 -76374.4562 -76374.4562 0.0000 -4430.3312 -4437.9748 329585.6008 -4430.3312 -4437.9748 LINE MINIMIZER REDUCING GRADIENT FROM 6952.16 TO 6.95216 PRESSURE: 2095 -4529.77 -118.583 -84.689 -118.583 -4575.36 27.8256 -84.689 27.8256 -4189.86 GPRESSURE: 2095 -4537.18 -114.918 -82.5701 -118.739 -4583.01 25.1603 -86.9493 26.7897 -4195.86 ENERGY: 2095 2556.6531 3609.5740 5576.9992 10.3980 -90205.2449 2074.7551 0.0000 0.0000 0.0000 -76376.8654 0.0000 -76376.8654 -76376.8654 0.0000 -4431.6631 -4438.6802 329585.6008 -4431.6631 -4438.6802 PRESSURE: 2096 -4528.16 -117.623 -85.0615 -117.623 -4577.33 29.1068 -85.0615 29.1068 -4194.93 GPRESSURE: 2096 -4534.09 -114.502 -82.307 -118.771 -4584.02 26.5978 -87.3254 27.6545 -4199.98 ENERGY: 2096 2556.6481 3610.1014 5576.9328 10.3432 -90208.3667 2076.2968 0.0000 0.0000 0.0000 -76378.0445 0.0000 -76378.0445 -76378.0445 0.0000 -4433.4718 -4439.3615 329585.6008 -4433.4718 -4439.3615 PRESSURE: 2097 -4526.76 -115.546 -85.6959 -115.546 -4583.46 31.8243 -85.6959 31.8243 -4206.89 GPRESSURE: 2097 -4528.2 -113.502 -81.6667 -118.664 -4586.68 29.5847 -87.9694 29.51 -4208.65 ENERGY: 2097 2559.0193 3611.9921 5576.8511 10.2907 -90214.8991 2079.5950 0.0000 0.0000 0.0000 -76377.1508 0.0000 -76377.1508 -76377.1508 0.0000 -4439.0370 -4441.1751 329585.6008 -4439.0370 -4441.1751 LINE MINIMIZER BRACKET: DX 0.000430425 0.000860851 DU -1.17905 0.893692 DUDX -4255.77 -1557.7 3845.49 PRESSURE: 2098 -4527.58 -117.011 -85.2596 -117.011 -4578.97 29.9186 -85.2596 29.9186 -4198.32 GPRESSURE: 2098 -4532.37 -114.215 -82.1223 -118.752 -4584.84 27.4939 -87.5257 28.2114 -4202.57 ENERGY: 2098 2557.0260 3610.5516 5576.9012 10.3195 -90210.3597 2077.2560 0.0000 0.0000 0.0000 -76378.3054 0.0000 -76378.3054 -76378.3054 0.0000 -4434.9552 -4439.9287 329585.6008 -4434.9552 -4439.9287 LINE MINIMIZER BRACKET: DX 0.000258287 0.000602564 DU -0.26089 1.15458 DUDX -1557.7 62.4625 3845.49 PRESSURE: 2099 -4527.64 -117.07 -85.2448 -117.07 -4578.81 29.8475 -85.2448 29.8475 -4197.97 GPRESSURE: 2099 -4532.55 -114.242 -82.1454 -118.751 -4584.77 27.4141 -87.5099 28.1651 -4202.32 ENERGY: 2099 2556.9754 3610.5021 5576.9041 10.3215 -90210.1676 2077.1590 0.0000 0.0000 0.0000 -76378.3056 0.0000 -76378.3056 -76378.3056 0.0000 -4434.8066 -4439.8798 329585.6008 -4434.8066 -4439.8798 LINE MINIMIZER BRACKET: DX 0.000232458 2.58287e-05 DU -0.261112 0.000221935 DUDX -1557.7 -99.6485 62.4625 PRESSURE: 2100 -4527.61 -117.05 -85.2526 -117.05 -4578.88 29.8736 -85.2526 29.8736 -4198.13 GPRESSURE: 2100 -4532.47 -114.237 -82.1361 -118.759 -4584.8 27.4439 -87.5177 28.1799 -4202.44 TIMING: 2100 CPU: 21.8077, 0.00980448/step Wall: 21.8077, 0.0098045/step, 0.0051746 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 2556.9983 3610.5247 5576.9028 10.3206 -90210.2551 2077.2036 0.0000 0.0000 0.0000 -76378.3050 0.0000 -76378.3050 -76378.3050 0.0000 -4434.8736 -4439.9014 329585.6008 -4434.8736 -4439.9014 LINE MINIMIZER BRACKET: DX 0.000232458 1.18892e-05 DU -0.261112 0.000548688 DUDX -1557.7 -99.6485 -24.9896 PRESSURE: 2101 -4527.64 -117.07 -85.2448 -117.07 -4578.81 29.8475 -85.2448 29.8475 -4197.97 GPRESSURE: 2101 -4532.55 -114.242 -82.1454 -118.751 -4584.77 27.4141 -87.5099 28.1651 -4202.32 ENERGY: 2101 2556.9754 3610.5021 5576.9041 10.3215 -90210.1676 2077.1590 0.0000 0.0000 0.0000 -76378.3056 0.0000 -76378.3056 -76378.3056 0.0000 -4434.8066 -4439.8798 329585.6008 -4434.8066 -4439.8798 LINE MINIMIZER REDUCING GRADIENT FROM 6545.17 TO 6.54517 PRESSURE: 2102 -4536.52 -115.842 -85.9115 -115.842 -4588.47 28.0978 -85.9115 28.0978 -4204.52 GPRESSURE: 2102 -4534.43 -114.482 -83.0219 -119.094 -4586.79 27.4399 -88.3578 27.8807 -4202.92 ENERGY: 2102 2559.1999 3610.9840 5576.7393 10.1903 -90216.8708 2078.9949 0.0000 0.0000 0.0000 -76380.7623 0.0000 -76380.7623 -76380.7623 0.0000 -4443.1703 -4441.3803 329585.6008 -4443.1703 -4441.3803 PRESSURE: 2103 -4545.87 -114.62 -86.578 -114.62 -4598.61 26.3694 -86.578 26.3694 -4211.6 GPRESSURE: 2103 -4536.31 -114.72 -83.8895 -119.439 -4588.81 27.4661 -89.1988 27.6002 -4203.66 ENERGY: 2103 2562.0284 3611.7476 5576.5875 10.0728 -90223.5920 2080.8908 0.0000 0.0000 0.0000 -76382.2648 0.0000 -76382.2648 -76382.2648 0.0000 -4452.0276 -4442.9260 329585.6008 -4452.0276 -4442.9260 PRESSURE: 2104 -4566.01 -112.064 -87.9497 -112.064 -4620.43 23.0811 -87.9497 23.0811 -4227.12 GPRESSURE: 2104 -4540.15 -115.077 -85.642 -119.993 -4592.96 27.641 -90.9054 27.1534 -4205.24 ENERGY: 2104 2569.4996 3614.1198 5576.3228 9.8787 -90237.0627 2084.8659 0.0000 0.0000 0.0000 -76382.3760 0.0000 -76382.3760 -76382.3760 0.0000 -4471.1875 -4446.1171 329585.6008 -4471.1875 -4446.1171 PRESSURE: 2105 -4611.98 -106.995 -90.7953 -106.995 -4670.18 16.6728 -90.7953 16.6728 -4263.75 GPRESSURE: 2105 -4548.01 -115.777 -89.1879 -121.062 -4601.65 27.9758 -94.3585 26.2394 -4209.08 ENERGY: 2105 2591.7217 3622.2412 5575.9500 9.6528 -90264.1540 2093.5770 0.0000 0.0000 0.0000 -76371.0114 0.0000 -76371.0114 -76371.0114 0.0000 -4515.3055 -4452.9171 329585.6008 -4515.3055 -4452.9171 LINE MINIMIZER BRACKET: DX 0.000893545 0.00178709 DU -0.111167 11.3646 DUDX -2266.36 2023.58 10651.5 PRESSURE: 2106 -4556.28 -113.28 -87.3287 -113.28 -4609.91 24.6391 -87.3287 24.6391 -4219.62 GPRESSURE: 2106 -4538.32 -114.923 -84.8436 -119.747 -4591 27.5763 -90.1335 27.3796 -4204.51 ENERGY: 2106 2565.6788 3612.8621 5576.4410 9.9633 -90230.7239 2082.9627 0.0000 0.0000 0.0000 -76382.8160 0.0000 -76382.8160 -76382.8160 0.0000 -4461.9357 -4444.6094 329585.6008 -4461.9357 -4444.6094 LINE MINIMIZER BRACKET: DX 0.000472649 0.000420895 DU -0.551186 0.440018 DUDX -2266.36 1.19392 2023.58 LINE MINIMIZER REDUCING GRADIENT FROM 6242.72 TO 6.24272 PRESSURE: 2107 -4541.45 -115.905 -88.0369 -115.905 -4597.91 24.229 -88.0369 24.229 -4212.35 GPRESSURE: 2107 -4533.84 -114.756 -85.718 -118.78 -4585.65 25.3153 -88.7866 26.3714 -4201.01 ENERGY: 2107 2563.8687 3611.9204 5576.2256 9.9184 -90232.9281 2084.8681 0.0000 0.0000 0.0000 -76386.1269 0.0000 -76386.1269 -76386.1269 0.0000 -4450.5712 -4440.1669 329585.6008 -4450.5712 -4440.1669 PRESSURE: 2108 -4528.56 -118.499 -88.6982 -118.499 -4587.92 23.9433 -88.6982 23.9433 -4206.95 GPRESSURE: 2108 -4529.6 -114.543 -86.5274 -117.751 -4580.6 23.151 -87.3818 25.4632 -4197.87 ENERGY: 2108 2565.1780 3611.9330 5576.0759 9.9702 -90235.1842 2086.9856 0.0000 0.0000 0.0000 -76385.0415 0.0000 -76385.0415 -76385.0415 0.0000 -4441.1429 -4436.0210 329585.6008 -4441.1429 -4436.0210 LINE MINIMIZER BRACKET: DX 0.00088277 0.00088277 DU -3.31092 1.08546 DUDX -6242.72 -1274.75 3697.56 PRESSURE: 2109 -4537.98 -116.58 -88.2374 -116.58 -4595.2 24.1664 -88.2374 24.1664 -4210.81 GPRESSURE: 2109 -4532.73 -114.719 -85.9579 -118.533 -4584.36 24.7754 -88.4623 26.1528 -4200.19 ENERGY: 2109 2563.9061 3611.8331 5576.1812 9.9224 -90233.5056 2085.3866 0.0000 0.0000 0.0000 -76386.2762 0.0000 -76386.2762 -76386.2762 0.0000 -4447.9978 -4439.0944 329585.6008 -4447.9978 -4439.0944 LINE MINIMIZER BRACKET: DX 0.000224671 0.000658099 DU -0.149231 1.23469 DUDX -1274.75 -9.63403 3697.56 PRESSURE: 2110 -4536.95 -116.775 -88.2805 -116.775 -4594.42 24.1484 -88.2805 24.1484 -4210.34 GPRESSURE: 2110 -4532.38 -114.705 -86.0125 -118.459 -4583.98 24.6167 -88.3516 26.0885 -4199.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2563.9553 3611.8192 5576.1690 9.9248 -90233.6508 2085.5411 0.0000 0.0000 0.0000 -76386.2414 0.0000 -76386.2414 -76386.2414 0.0000 -4447.2389 -4438.7550 329585.6008 -4447.2389 -4438.7550 LINE MINIMIZER BRACKET: DX 0.000224671 6.58099e-05 DU -0.149231 0.0348158 DUDX -1274.75 -9.63403 360.863 PRESSURE: 2111 -4537.88 -116.595 -88.2393 -116.595 -4595.12 24.1632 -88.2393 24.1632 -4210.78 GPRESSURE: 2111 -4532.7 -114.713 -85.961 -118.522 -4584.33 24.758 -88.4488 26.1449 -4200.17 ENERGY: 2111 2563.9102 3611.8314 5576.1800 9.9226 -90233.5230 2085.4020 0.0000 0.0000 0.0000 -76386.2767 0.0000 -76386.2767 -76386.2767 0.0000 -4447.9248 -4439.0637 329585.6008 -4447.9248 -4439.0637 LINE MINIMIZER BRACKET: DX 6.58099e-06 5.92289e-05 DU -0.000514259 0.0353301 DUDX -9.63403 27.41 360.863 PRESSURE: 2112 -4537.89 -116.593 -88.2393 -116.593 -4595.13 24.1633 -88.2393 24.1633 -4210.78 GPRESSURE: 2112 -4532.7 -114.714 -85.9607 -118.524 -4584.33 24.7599 -88.4509 26.1455 -4200.17 ENERGY: 2112 2563.9097 3611.8317 5576.1801 9.9226 -90233.5211 2085.4000 0.0000 0.0000 0.0000 -76386.2770 0.0000 -76386.2770 -76386.2770 0.0000 -4447.9348 -4439.0682 329585.6008 -4447.9348 -4439.0682 LINE MINIMIZER BRACKET: DX 5.72652e-06 8.54474e-07 DU -0.000871431 0.000357172 DUDX -9.63403 22.5977 27.41 PRESSURE: 2113 -4537.9 -116.592 -88.2394 -116.592 -4595.14 24.1627 -88.2394 24.1627 -4210.79 GPRESSURE: 2113 -4532.7 -114.715 -85.9607 -118.525 -4584.34 24.7606 -88.4523 26.1453 -4200.17 ENERGY: 2113 2563.9093 3611.8318 5576.1802 9.9226 -90233.5203 2085.3987 0.0000 0.0000 0.0000 -76386.2777 0.0000 -76386.2777 -76386.2777 0.0000 -4447.9419 -4439.0716 329585.6008 -4447.9419 -4439.0716 LINE MINIMIZER BRACKET: DX 5.15387e-06 5.72652e-07 DU -0.00148402 0.000612589 DUDX -9.63403 19.3728 22.5977 PRESSURE: 2114 -4537.91 -116.591 -88.2386 -116.591 -4595.15 24.1626 -88.2386 24.1626 -4210.79 GPRESSURE: 2114 -4532.71 -114.715 -85.9599 -118.526 -4584.34 24.7616 -88.4527 26.1454 -4200.17 ENERGY: 2114 2563.9090 3611.8319 5576.1803 9.9226 -90233.5186 2085.3975 0.0000 0.0000 0.0000 -76386.2774 0.0000 -76386.2774 -76386.2774 0.0000 -4447.9473 -4439.0738 329585.6008 -4447.9473 -4439.0738 LINE MINIMIZER BRACKET: DX 5.15387e-07 5.72652e-07 DU -0.000291661 0.000612589 DUDX 16.4694 19.3728 22.5977 PRESSURE: 2115 -4537.9 -116.592 -88.2394 -116.592 -4595.14 24.1627 -88.2394 24.1627 -4210.79 GPRESSURE: 2115 -4532.7 -114.715 -85.9607 -118.525 -4584.34 24.7606 -88.4523 26.1453 -4200.17 ENERGY: 2115 2563.9093 3611.8318 5576.1802 9.9226 -90233.5203 2085.3987 0.0000 0.0000 0.0000 -76386.2777 0.0000 -76386.2777 -76386.2777 0.0000 -4447.9419 -4439.0716 329585.6008 -4447.9419 -4439.0716 LINE MINIMIZER REDUCING GRADIENT FROM 7129.17 TO 7.12917 PRESSURE: 2116 -4525.23 -115.606 -89.2182 -115.606 -4580.82 22.6543 -89.2182 22.6543 -4200.25 GPRESSURE: 2116 -4529.44 -112.364 -87.5838 -115.781 -4579.11 21.8376 -89.4676 24.0988 -4196.22 ENERGY: 2116 2561.0497 3610.5241 5576.0909 9.9970 -90232.5063 2086.2484 0.0000 0.0000 0.0000 -76388.5962 0.0000 -76388.5962 -76388.5962 0.0000 -4435.4317 -4434.9226 329585.6008 -4435.4317 -4434.9226 PRESSURE: 2117 -4513.07 -114.58 -90.2933 -114.58 -4566.99 21.2358 -90.2933 21.2358 -4190.13 GPRESSURE: 2117 -4526.21 -109.971 -89.2957 -113.002 -4573.9 18.9865 -90.5591 22.1227 -4192.27 ENERGY: 2117 2558.9634 3609.4853 5576.0140 10.0885 -90231.4643 2087.1577 0.0000 0.0000 0.0000 -76389.7553 0.0000 -76389.7553 -76389.7553 0.0000 -4423.3934 -4430.7954 329585.6008 -4423.3934 -4430.7954 PRESSURE: 2118 -4490.38 -112.574 -92.2537 -112.574 -4541.11 18.5233 -92.2537 18.5233 -4171.32 GPRESSURE: 2118 -4519.99 -105.228 -92.4829 -107.474 -4563.85 13.3639 -92.515 18.2577 -4184.56 ENERGY: 2118 2557.1098 3608.2152 5575.8977 10.3233 -90229.4738 2089.1599 0.0000 0.0000 0.0000 -76388.7679 0.0000 -76388.7679 -76388.7679 0.0000 -4400.9364 -4422.8021 329585.6008 -4400.9364 -4422.8021 LINE MINIMIZER BRACKET: DX 0.000403777 0.000807554 DU -1.15912 0.987452 DUDX -4372.27 -1612.8 3914.8 PRESSURE: 2119 -4506.4 -114.002 -90.8637 -114.002 -4559.45 20.4464 -90.8637 20.4464 -4184.63 GPRESSURE: 2119 -4524.42 -108.615 -90.2189 -111.42 -4571.06 17.3764 -91.1349 21.0139 -4190.1 ENERGY: 2119 2558.1217 3609.0144 5575.9759 10.1483 -90230.9181 2087.7020 0.0000 0.0000 0.0000 -76389.9559 0.0000 -76389.9559 -76389.9559 0.0000 -4416.8258 -4428.5241 329585.6008 -4416.8258 -4428.5241 LINE MINIMIZER BRACKET: DX 0.000229658 0.000577896 DU -0.200547 1.188 DUDX -1612.8 -42.0796 3914.8 PRESSURE: 2120 -4504.73 -113.861 -91.0178 -113.861 -4557.6 20.2667 -91.0178 20.2667 -4183.26 GPRESSURE: 2120 -4523.95 -108.278 -90.4615 -111.027 -4570.36 16.9872 -91.2897 20.7523 -4189.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2557.9492 3608.9097 5575.9669 10.1642 -90230.7764 2087.8421 0.0000 0.0000 0.0000 -76389.9444 0.0000 -76389.9444 -76389.9444 0.0000 -4415.1937 -4427.9504 329585.6008 -4415.1937 -4427.9504 LINE MINIMIZER BRACKET: DX 0.000229658 5.77896e-05 DU -0.200547 0.0115045 DUDX -1612.8 -42.0796 353.324 PRESSURE: 2121 -4506.22 -113.982 -90.8785 -113.982 -4559.25 20.4263 -90.8785 20.4263 -4184.49 GPRESSURE: 2121 -4524.36 -108.575 -90.243 -111.375 -4570.98 17.3356 -91.1493 20.9852 -4190.04 ENERGY: 2121 2558.1037 3609.0037 5575.9750 10.1498 -90230.8978 2087.7159 0.0000 0.0000 0.0000 -76389.9496 0.0000 -76389.9496 -76389.9496 0.0000 -4416.6549 -4428.4592 329585.6008 -4416.6549 -4428.4592 LINE MINIMIZER BRACKET: DX 0.000229658 5.77896e-06 DU -0.200547 0.00624856 DUDX -1612.8 -42.0796 -2.52087 PRESSURE: 2122 -4506.4 -114.002 -90.8637 -114.002 -4559.45 20.4464 -90.8637 20.4464 -4184.63 GPRESSURE: 2122 -4524.42 -108.615 -90.2189 -111.42 -4571.06 17.3764 -91.1349 21.0139 -4190.1 ENERGY: 2122 2558.1217 3609.0144 5575.9759 10.1483 -90230.9181 2087.7020 0.0000 0.0000 0.0000 -76389.9559 0.0000 -76389.9559 -76389.9559 0.0000 -4416.8258 -4428.5241 329585.6008 -4416.8258 -4428.5241 LINE MINIMIZER REDUCING GRADIENT FROM 7766.06 TO 7.76606 PRESSURE: 2123 -4509.08 -113.058 -88.8252 -113.058 -4559.68 20.9743 -88.8252 20.9743 -4179.47 GPRESSURE: 2123 -4526.48 -108.871 -88.5659 -111.286 -4571.99 18.5074 -89.4567 22.4602 -4187.53 ENERGY: 2123 2558.0458 3608.2674 5575.8646 10.2127 -90233.5750 2088.7494 0.0000 0.0000 0.0000 -76392.4351 0.0000 -76392.4351 -76392.4351 0.0000 -4416.0762 -4428.6679 329585.6008 -4416.0762 -4428.6679 PRESSURE: 2124 -4512.24 -112.08 -86.8891 -112.08 -4560.42 21.5173 -86.8891 21.5173 -4174.91 GPRESSURE: 2124 -4528.51 -109.103 -86.9966 -111.128 -4572.91 19.6344 -87.8689 23.9 -4185.12 ENERGY: 2124 2558.6021 3607.7646 5575.7663 10.2876 -90236.2435 2089.8569 0.0000 0.0000 0.0000 -76393.9660 0.0000 -76393.9660 -76393.9660 0.0000 -4415.8534 -4428.8466 329585.6008 -4415.8534 -4428.8466 PRESSURE: 2125 -4520.26 -110.078 -83.0141 -110.078 -4563.82 22.8142 -83.0141 22.8142 -4167.26 GPRESSURE: 2125 -4532.76 -109.535 -83.8138 -110.765 -4575.14 22.0362 -84.643 26.9281 -4180.41 ENERGY: 2125 2561.6124 3607.4924 5575.6085 10.4690 -90241.7277 2092.2569 0.0000 0.0000 0.0000 -76394.2885 0.0000 -76394.2885 -76394.2885 0.0000 -4417.1152 -4429.4359 329585.6008 -4417.1152 -4429.4359 PRESSURE: 2126 -4542.94 -105.924 -75.4615 -105.924 -4577.27 25.7203 -75.4615 25.7203 -4157.77 GPRESSURE: 2126 -4541.81 -110.326 -77.4844 -109.919 -4580.11 26.9317 -78.1975 33.0727 -4171.31 ENERGY: 2126 2575.2430 3609.8829 5575.4478 10.9582 -90252.9136 2097.8353 0.0000 0.0000 0.0000 -76383.5464 0.0000 -76383.5464 -76383.5464 0.0000 -4425.9946 -4431.0762 329585.6008 -4425.9946 -4431.0762 LINE MINIMIZER BRACKET: DX 0.000767601 0.0015352 DU -0.322506 10.7421 DUDX -2865.93 2049.8 11950 PRESSURE: 2127 -4516.69 -110.913 -84.6111 -110.913 -4562.14 22.2323 -84.6111 22.2323 -4170.26 GPRESSURE: 2127 -4531 -109.357 -85.1301 -110.918 -4574.2 21.004 -85.9763 25.6382 -4182.41 ENERGY: 2127 2560.0559 3607.4867 5575.6677 10.3886 -90239.4723 2091.2306 0.0000 0.0000 0.0000 -76394.6427 0.0000 -76394.6427 -76394.6427 0.0000 -4416.3675 -4429.2054 329585.6008 -4416.3675 -4429.2054 LINE MINIMIZER BRACKET: DX 0.000449087 0.000318515 DU -0.676731 0.354225 DUDX -2865.93 7.9569 2049.8 PRESSURE: 2128 -4516.21 -111.031 -84.8257 -111.031 -4561.9 22.1576 -84.8257 22.1576 -4170.67 GPRESSURE: 2128 -4530.74 -109.332 -85.3034 -110.94 -4574.04 20.8656 -86.1535 25.4627 -4182.65 ENERGY: 2128 2559.8716 3607.4994 5575.6768 10.3779 -90239.1290 2091.0894 0.0000 0.0000 0.0000 -76394.6140 0.0000 -76394.6140 -76394.6140 0.0000 -4416.2606 -4429.1438 329585.6008 -4416.2606 -4429.1438 LINE MINIMIZER BRACKET: DX 4.49087e-05 0.000318515 DU -0.0287649 0.354225 DUDX -279.739 7.9569 2049.8 PRESSURE: 2129 -4516.64 -110.926 -84.6306 -110.926 -4562.11 22.2188 -84.6306 22.2188 -4170.29 GPRESSURE: 2129 -4530.97 -109.356 -85.1451 -110.922 -4574.18 20.9834 -85.9917 25.615 -4182.42 ENERGY: 2129 2560.0371 3607.4878 5575.6686 10.3876 -90239.4309 2091.2164 0.0000 0.0000 0.0000 -76394.6334 0.0000 -76394.6334 -76394.6334 0.0000 -4416.3482 -4429.1909 329585.6008 -4416.3482 -4429.1909 LINE MINIMIZER BRACKET: DX 4.49087e-06 0.000318515 DU -0.00934811 0.354225 DUDX -20.8522 7.9569 2049.8 PRESSURE: 2130 -4516.69 -110.916 -84.6125 -110.916 -4562.14 22.2297 -84.6125 22.2297 -4170.27 GPRESSURE: 2130 -4531 -109.358 -85.1309 -110.92 -4574.2 21.0006 -85.9772 25.6346 -4182.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2560.0541 3607.4868 5575.6678 10.3885 -90239.4682 2091.2292 0.0000 0.0000 0.0000 -76394.6419 0.0000 -76394.6419 -76394.6419 0.0000 -4416.3656 -4429.2040 329585.6008 -4416.3656 -4429.2040 LINE MINIMIZER BRACKET: DX 4.49087e-07 0.000318515 DU -0.000865453 0.354225 DUDX 5.07439 7.9569 2049.8 PRESSURE: 2131 -4516.69 -110.913 -84.6111 -110.913 -4562.14 22.2323 -84.6111 22.2323 -4170.26 GPRESSURE: 2131 -4531 -109.357 -85.1301 -110.918 -4574.2 21.004 -85.9763 25.6382 -4182.41 ENERGY: 2131 2560.0559 3607.4867 5575.6677 10.3886 -90239.4723 2091.2306 0.0000 0.0000 0.0000 -76394.6427 0.0000 -76394.6427 -76394.6427 0.0000 -4416.3675 -4429.2054 329585.6008 -4416.3675 -4429.2054 LINE MINIMIZER REDUCING GRADIENT FROM 7271.67 TO 7.27167 PRESSURE: 2132 -4533.04 -109.579 -82.9425 -109.579 -4578.72 20.3784 -82.9425 20.3784 -4184.14 GPRESSURE: 2132 -4530.26 -110.752 -81.6709 -110.23 -4573.45 19.6526 -83.1335 24.0272 -4182.39 ENERGY: 2132 2564.9173 3608.1407 5575.5446 10.3141 -90250.9024 2093.3837 0.0000 0.0000 0.0000 -76398.6019 0.0000 -76398.6019 -76398.6019 0.0000 -4431.9681 -4428.6993 329585.6008 -4431.9681 -4428.6993 PRESSURE: 2133 -4551.39 -108.315 -81.2782 -108.315 -4597.15 18.5478 -81.2782 18.5478 -4199.97 GPRESSURE: 2133 -4529.67 -112.192 -78.1922 -109.581 -4572.67 18.2989 -80.2734 22.431 -4182.61 ENERGY: 2133 2572.0072 3609.7293 5575.4886 10.3321 -90262.3494 2095.7585 0.0000 0.0000 0.0000 -76399.0338 0.0000 -76399.0338 -76399.0338 0.0000 -4449.5030 -4428.3154 329585.6008 -4449.5030 -4428.3154 PRESSURE: 2134 -4594.16 -105.654 -78.2319 -105.654 -4640.05 15.0662 -78.2319 15.0662 -4237.43 GPRESSURE: 2134 -4529.02 -114.849 -71.4509 -108.066 -4571.48 15.7365 -74.7556 19.3516 -4183.74 ENERGY: 2134 2592.9035 3615.7137 5575.5746 10.6435 -90285.4696 2101.2097 0.0000 0.0000 0.0000 -76389.4247 0.0000 -76389.4247 -76389.4247 0.0000 -4490.5464 -4428.0803 329585.6008 -4490.5464 -4428.0803 LINE MINIMIZER BRACKET: DX 0.000778351 0.0015567 DU -0.431914 9.60917 DUDX -2827.05 1635.31 10627 PRESSURE: 2135 -4544.34 -108.812 -81.8968 -108.812 -4590.02 19.2248 -81.8968 19.2248 -4193.81 GPRESSURE: 2135 -4529.9 -111.684 -79.4878 -109.851 -4572.94 18.7984 -81.3394 23.0227 -4182.47 ENERGY: 2135 2569.0993 3609.0269 5575.5017 10.3146 -90258.0683 2094.8454 0.0000 0.0000 0.0000 -76399.2804 0.0000 -76399.2804 -76399.2804 0.0000 -4442.7244 -4428.4365 329585.6008 -4442.7244 -4428.4365 LINE MINIMIZER BRACKET: DX 0.000487776 0.000290575 DU -0.678523 0.246608 DUDX -2827.05 -32.8656 1635.31 PRESSURE: 2136 -4545.05 -108.764 -81.8383 -108.764 -4590.72 19.1631 -81.8383 19.1631 -4194.42 GPRESSURE: 2136 -4529.89 -111.737 -79.3621 -109.824 -4572.91 18.7549 -81.2373 22.9696 -4182.49 ENERGY: 2136 2569.3761 3609.0912 5575.5000 10.3158 -90258.5020 2094.9353 0.0000 0.0000 0.0000 -76399.2837 0.0000 -76399.2837 -76399.2837 0.0000 -4443.3969 -4428.4304 329585.6008 -4443.3969 -4428.4304 LINE MINIMIZER BRACKET: DX 2.90575e-05 0.000261517 DU -0.00323112 0.249839 DUDX -32.8656 133.787 1635.31 PRESSURE: 2137 -4544.86 -108.776 -81.8508 -108.776 -4590.52 19.1802 -81.8508 19.1802 -4194.25 GPRESSURE: 2137 -4529.9 -111.721 -79.3928 -109.831 -4572.91 18.7669 -81.2621 22.985 -4182.49 ENERGY: 2137 2569.3002 3609.0735 5575.5005 10.3154 -90258.3823 2094.9107 0.0000 0.0000 0.0000 -76399.2819 0.0000 -76399.2819 -76399.2819 0.0000 -4443.2116 -4428.4308 329585.6008 -4443.2116 -4428.4308 LINE MINIMIZER BRACKET: DX 7.9342e-06 0.000261517 DU -0.00171336 0.249839 DUDX 88.2817 133.787 1635.31 PRESSURE: 2138 -4545.05 -108.764 -81.8383 -108.764 -4590.72 19.1631 -81.8383 19.1631 -4194.42 GPRESSURE: 2138 -4529.89 -111.737 -79.3621 -109.824 -4572.91 18.7549 -81.2373 22.9696 -4182.49 ENERGY: 2138 2569.3761 3609.0912 5575.5000 10.3158 -90258.5020 2094.9353 0.0000 0.0000 0.0000 -76399.2837 0.0000 -76399.2837 -76399.2837 0.0000 -4443.3969 -4428.4304 329585.6008 -4443.3969 -4428.4304 LINE MINIMIZER REDUCING GRADIENT FROM 6919.62 TO 6.91962 PRESSURE: 2139 -4541.46 -107.287 -82.9754 -107.287 -4582.14 23.4509 -82.9754 23.4509 -4193.2 GPRESSURE: 2139 -4529.6 -109.56 -79.1511 -104.79 -4568.74 20.7564 -82.3959 24.5005 -4181.21 ENERGY: 2139 2566.5703 3609.3106 5575.3085 10.1696 -90260.8091 2096.7801 0.0000 0.0000 0.0000 -76402.6700 0.0000 -76402.6700 -76402.6700 0.0000 -4438.9335 -4426.5194 329585.6008 -4438.9335 -4426.5194 PRESSURE: 2140 -4539.87 -105.762 -84.157 -105.762 -4575.57 27.8151 -84.157 27.8151 -4194.03 GPRESSURE: 2140 -4529.52 -107.319 -78.9345 -99.6854 -4564.76 22.7948 -83.5483 26.063 -4180.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2566.5089 3610.4531 5575.1674 10.0876 -90263.2231 2098.8341 0.0000 0.0000 0.0000 -76402.1720 0.0000 -76402.1720 -76402.1720 0.0000 -4436.4893 -4424.8835 329585.6008 -4436.4893 -4424.8835 LINE MINIMIZER BRACKET: DX 0.000775554 0.000775554 DU -3.38628 0.497956 DUDX -6919.62 -1879.11 3170.89 PRESSURE: 2141 -4540.63 -106.744 -83.4138 -106.744 -4579.46 25.0713 -83.4138 25.0713 -4193.28 GPRESSURE: 2141 -4529.54 -108.751 -79.0746 -102.91 -4567.24 21.5131 -82.825 25.0811 -4180.86 ENERGY: 2141 2566.2267 3609.6284 5575.2500 10.1314 -90261.6991 2097.5207 0.0000 0.0000 0.0000 -76402.9417 0.0000 -76402.9417 -76402.9417 0.0000 -4437.7903 -4425.8807 329585.6008 -4437.7903 -4425.8807 LINE MINIMIZER BRACKET: DX 0.000289022 0.000486532 DU -0.271797 0.769753 DUDX -1879.11 1.67311 3170.89 LINE MINIMIZER REDUCING GRADIENT FROM 6604.2 TO 6.6042 PRESSURE: 2142 -4533.31 -107.961 -84.3025 -107.961 -4572.5 26.0368 -84.3025 26.0368 -4183.34 GPRESSURE: 2142 -4529.57 -109.658 -79.5954 -103.369 -4569.07 22.6847 -83.1461 25.848 -4180.83 ENERGY: 2142 2563.1037 3608.9793 5575.0982 10.0173 -90260.6412 2098.3493 0.0000 0.0000 0.0000 -76405.0934 0.0000 -76405.0934 -76405.0934 0.0000 -4429.7191 -4426.4891 329585.6008 -4429.7191 -4426.4891 PRESSURE: 2143 -4526.43 -109.184 -85.2094 -109.184 -4565.92 27.115 -85.2094 27.115 -4173.96 GPRESSURE: 2143 -4529.63 -110.574 -80.1189 -103.824 -4570.84 23.9619 -83.4773 26.7197 -4180.98 ENERGY: 2143 2560.5644 3608.5401 5574.9583 9.9194 -90259.6012 2099.2216 0.0000 0.0000 0.0000 -76406.3973 0.0000 -76406.3973 -76406.3973 0.0000 -4422.1015 -4427.1509 329585.6008 -4422.1015 -4427.1509 PRESSURE: 2144 -4514.03 -111.727 -86.9766 -111.727 -4554.28 29.2942 -86.9766 29.2942 -4156.47 GPRESSURE: 2144 -4529.9 -112.501 -81.0765 -104.834 -4574.67 26.5342 -84.0483 28.4591 -4181.46 ENERGY: 2144 2557.2379 3608.2909 5574.7141 9.7722 -90257.6056 2101.1000 0.0000 0.0000 0.0000 -76406.4904 0.0000 -76406.4904 -76406.4904 0.0000 -4408.2617 -4428.6756 329585.6008 -4408.2617 -4428.6756 PRESSURE: 2145 -4494.72 -117.073 -90.7498 -117.073 -4536.55 33.8918 -90.7498 33.8918 -4127.19 GPRESSURE: 2145 -4531.09 -116.613 -83.1042 -107.078 -4582.86 31.8831 -85.2806 32.1028 -4183.61 ENERGY: 2145 2557.6050 3610.3009 5574.3693 9.6683 -90253.9670 2105.4175 0.0000 0.0000 0.0000 -76396.6060 0.0000 -76396.6060 -76396.6060 0.0000 -4386.1561 -4432.5176 329585.6008 -4386.1561 -4432.5176 LINE MINIMIZER BRACKET: DX 0.000785428 0.00157086 DU -0.0930514 9.88439 DUDX -2292.27 2025.18 10694 PRESSURE: 2146 -4519.7 -110.539 -86.1734 -110.539 -4559.54 28.2418 -86.1734 28.2418 -4164.49 GPRESSURE: 2146 -4529.78 -111.606 -80.6609 -104.367 -4572.83 25.3004 -83.817 27.6186 -4181.18 ENERGY: 2146 2558.5180 3608.3042 5574.8235 9.8337 -90258.5422 2100.1902 0.0000 0.0000 0.0000 -76406.8725 0.0000 -76406.8725 -76406.8725 0.0000 -4414.5770 -4427.9303 329585.6008 -4414.5770 -4427.9303 LINE MINIMIZER BRACKET: DX 0.000414418 0.00037101 DU -0.475206 0.382155 DUDX -2292.27 -15.1201 2025.18 PRESSURE: 2147 -4519.1 -110.655 -86.2504 -110.655 -4559 28.3569 -86.2504 28.3569 -4163.67 GPRESSURE: 2147 -4529.78 -111.692 -80.6996 -104.41 -4573.02 25.434 -83.8378 27.7115 -4181.2 ENERGY: 2147 2558.3665 3608.2945 5574.8121 9.8269 -90258.4448 2100.2793 0.0000 0.0000 0.0000 -76406.8654 0.0000 -76406.8654 -76406.8654 0.0000 -4413.9237 -4427.9997 329585.6008 -4413.9237 -4427.9997 LINE MINIMIZER BRACKET: DX 0.000414418 3.7101e-05 DU -0.475206 0.00711715 DUDX -2292.27 -15.1201 188.891 PRESSURE: 2148 -4519.64 -110.552 -86.1826 -110.552 -4559.49 28.2572 -86.1826 28.2572 -4164.42 GPRESSURE: 2148 -4529.78 -111.616 -80.666 -104.373 -4572.85 25.3183 -83.8203 27.6317 -4181.19 ENERGY: 2148 2558.5026 3608.3032 5574.8224 9.8331 -90258.5365 2100.1991 0.0000 0.0000 0.0000 -76406.8762 0.0000 -76406.8762 -76406.8762 0.0000 -4414.5162 -4427.9419 329585.6008 -4414.5162 -4427.9419 LINE MINIMIZER BRACKET: DX 3.7101e-06 3.33909e-05 DU -0.00366841 0.0107856 DUDX -15.1201 5.29292 188.891 LINE MINIMIZER REDUCING GRADIENT FROM 7620.57 TO 7.62057 PRESSURE: 2149 -4523.16 -108.05 -82.6266 -108.05 -4561.12 25.8488 -82.6266 25.8488 -4180.59 GPRESSURE: 2149 -4527.69 -110.278 -78.3564 -103.374 -4570.29 24.4144 -81.1511 25.9252 -4195.05 ENERGY: 2149 2559.0042 3609.4921 5574.5543 9.8010 -90265.4111 2101.8860 0.0000 0.0000 0.0000 -76410.6736 0.0000 -76410.6736 -76410.6736 0.0000 -4421.6238 -4431.0118 329585.6008 -4421.6238 -4431.0118 PRESSURE: 2150 -4528.91 -105.659 -79.2243 -105.659 -4564.83 23.5793 -79.2243 23.5793 -4198.85 GPRESSURE: 2150 -4526.01 -109.088 -76.1667 -102.514 -4567.9 23.6293 -78.587 24.3263 -4209.28 TIMING: 2150 CPU: 22.2996, 0.0098371/step Wall: 22.2996, 0.0098371/step, 0.00505518 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150 2561.7365 3611.5212 5574.3397 9.8362 -90272.4675 2103.7704 0.0000 0.0000 0.0000 -76411.2634 0.0000 -76411.2634 -76411.2634 0.0000 -4430.8626 -4434.3997 329585.6008 -4430.8626 -4434.3997 PRESSURE: 2151 -4546.06 -100.82 -72.1708 -100.82 -4578.48 19.2423 -72.1708 19.2423 -4241.45 GPRESSURE: 2151 -4522.81 -106.719 -71.4042 -100.796 -4563.71 22.2509 -73.0789 21.2758 -4238.65 ENERGY: 2151 2573.9215 3618.0968 5574.0708 10.1096 -90286.8096 2108.1682 0.0000 0.0000 0.0000 -76402.4429 0.0000 -76402.4429 -76402.4429 0.0000 -4455.3290 -4441.7218 329585.6008 -4455.3290 -4441.7218 LINE MINIMIZER BRACKET: DX 0.000718015 0.00143603 DU -0.589808 8.82055 DUDX -3032.37 1572.82 10855.9 PRESSURE: 2152 -4526.85 -106.447 -80.3897 -106.447 -4563.4 24.3181 -80.3897 24.3181 -4192.62 GPRESSURE: 2152 -4526.59 -109.474 -76.9402 -102.795 -4568.68 23.8835 -79.4804 24.8451 -4204.57 ENERGY: 2152 2560.5927 3610.7621 5574.4043 9.8172 -90270.1554 2103.1292 0.0000 0.0000 0.0000 -76411.4499 0.0000 -76411.4499 -76411.4499 0.0000 -4427.6236 -4433.2823 329585.6008 -4427.6236 -4433.2823 LINE MINIMIZER BRACKET: DX 0.000482179 0.000235837 DU -0.776305 0.186497 DUDX -3032.37 58.0811 1572.82 PRESSURE: 2153 -4526.47 -106.618 -80.5903 -106.618 -4563.19 24.4725 -80.5903 24.4725 -4191.41 GPRESSURE: 2153 -4526.73 -109.565 -77.0604 -102.861 -4568.9 23.9378 -79.6246 24.9553 -4203.65 ENERGY: 2153 2560.3885 3610.6181 5574.4182 9.8142 -90269.7144 2103.0008 0.0000 0.0000 0.0000 -76411.4746 0.0000 -76411.4746 -76411.4746 0.0000 -4427.0239 -4433.0925 329585.6008 -4427.0239 -4433.0925 LINE MINIMIZER BRACKET: DX 0.000433961 4.82179e-05 DU -0.800955 0.0246499 DUDX -3032.37 -251.306 58.0811 PRESSURE: 2154 -4526.54 -106.589 -80.552 -106.589 -4563.21 24.4448 -80.552 24.4448 -4191.61 GPRESSURE: 2154 -4526.71 -109.547 -77.0357 -102.85 -4568.85 23.9266 -79.5953 24.9351 -4203.79 ENERGY: 2154 2560.4215 3610.6415 5574.4159 9.8147 -90269.7824 2103.0219 0.0000 0.0000 0.0000 -76411.4669 0.0000 -76411.4669 -76411.4669 0.0000 -4427.1167 -4433.1186 329585.6008 -4427.1167 -4433.1186 LINE MINIMIZER BRACKET: DX 0.000433961 7.9456e-06 DU -0.800955 0.00765007 DUDX -3032.37 -251.306 -200.359 PRESSURE: 2155 -4526.47 -106.618 -80.5903 -106.618 -4563.19 24.4725 -80.5903 24.4725 -4191.41 GPRESSURE: 2155 -4526.73 -109.565 -77.0604 -102.861 -4568.9 23.9378 -79.6246 24.9553 -4203.65 ENERGY: 2155 2560.3885 3610.6181 5574.4182 9.8142 -90269.7144 2103.0008 0.0000 0.0000 0.0000 -76411.4746 0.0000 -76411.4746 -76411.4746 0.0000 -4427.0239 -4433.0926 329585.6008 -4427.0239 -4433.0926 LINE MINIMIZER REDUCING GRADIENT FROM 7256.11 TO 7.25611 PRESSURE: 2156 -4552.85 -104.17 -80.0137 -104.17 -4585.58 22.6277 -80.0137 22.6277 -4210.73 GPRESSURE: 2156 -4536.3 -106.653 -76.209 -100.537 -4572.62 21.7452 -79.4639 21.9823 -4198.57 ENERGY: 2156 2565.6777 3612.9476 5574.2653 9.9180 -90282.4221 2104.6493 0.0000 0.0000 0.0000 -76414.9643 0.0000 -76414.9643 -76414.9643 0.0000 -4449.7226 -4435.8329 329585.6008 -4449.7226 -4435.8329 PRESSURE: 2157 -4581.22 -101.775 -79.5998 -101.775 -4610.08 20.8947 -79.5998 20.8947 -4231.94 GPRESSURE: 2157 -4546.12 -103.81 -75.4592 -98.2706 -4576.6 19.6201 -79.3981 19.0613 -4193.76 ENERGY: 2157 2573.6493 3616.1403 5574.1485 10.0608 -90295.2308 2106.4824 0.0000 0.0000 0.0000 -76414.7494 0.0000 -76414.7494 -76414.7494 0.0000 -4474.4143 -4438.8273 329585.6008 -4474.4143 -4438.8273 LINE MINIMIZER BRACKET: DX 0.000738648 0.000738648 DU -3.48971 0.214879 DUDX -7256.11 -2230.96 2811.96 PRESSURE: 2158 -4565.14 -103.123 -79.8193 -103.123 -4596.18 21.836 -79.8193 21.836 -4219.88 GPRESSURE: 2158 -4540.59 -105.409 -75.8743 -99.5407 -4574.38 20.7858 -79.433 20.6706 -4196.41 ENERGY: 2158 2568.8724 3614.2534 5574.2092 9.9764 -90288.0758 2105.4369 0.0000 0.0000 0.0000 -76415.3275 0.0000 -76415.3275 -76415.3275 0.0000 -4460.3995 -4437.1267 329585.6008 -4460.3995 -4437.1267 LINE MINIMIZER BRACKET: DX 0.000326721 0.000411927 DU -0.363227 0.578106 DUDX -2230.96 -2.82886 2811.96 LINE MINIMIZER REDUCING GRADIENT FROM 6602.08 TO 6.60208 PRESSURE: 2159 -4559.21 -104.954 -79.9287 -104.954 -4593.94 24.0031 -79.9287 24.0031 -4215.41 GPRESSURE: 2159 -4537.61 -106.168 -75.3642 -100.752 -4574.32 23.0277 -79.9108 22.7991 -4192.51 ENERGY: 2159 2568.2310 3613.9336 5574.1447 10.0247 -90289.8414 2106.0828 0.0000 0.0000 0.0000 -76417.4245 0.0000 -76417.4245 -76417.4245 0.0000 -4456.1860 -4434.8151 329585.6008 -4456.1860 -4434.8151 PRESSURE: 2160 -4553.82 -106.799 -80.0575 -106.799 -4592.25 26.1872 -80.0575 26.1872 -4211.37 GPRESSURE: 2160 -4534.78 -106.938 -74.8539 -101.965 -4574.41 25.2774 -80.3895 24.9357 -4188.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2568.0981 3613.7936 5574.0898 10.0856 -90291.6905 2106.7750 0.0000 0.0000 0.0000 -76418.8483 0.0000 -76418.8483 -76418.8483 0.0000 -4452.4809 -4432.6272 329585.6008 -4452.4809 -4432.6272 PRESSURE: 2161 -4544.24 -110.678 -80.2617 -110.678 -4590.01 30.6064 -80.2617 30.6064 -4204.45 GPRESSURE: 2161 -4529.12 -108.648 -73.7361 -104.564 -4574.54 29.8217 -81.2426 29.2292 -4181.1 ENERGY: 2161 2569.3588 3614.0527 5574.0087 10.2444 -90295.3323 2108.3016 0.0000 0.0000 0.0000 -76419.3661 0.0000 -76419.3661 -76419.3661 0.0000 -4446.2336 -4428.2538 329585.6008 -4446.2336 -4428.2538 PRESSURE: 2162 -4530.19 -118.472 -80.5839 -118.472 -4591 39.6144 -80.5839 39.6144 -4195.23 GPRESSURE: 2162 -4518.22 -112.017 -71.245 -109.7 -4575.46 39.0584 -82.6752 37.9051 -4166.19 ENERGY: 2162 2577.9971 3616.7270 5573.9601 10.7074 -90302.7656 2111.9513 0.0000 0.0000 0.0000 -76411.4227 0.0000 -76411.4227 -76411.4227 0.0000 -4438.8055 -4419.9554 329585.6008 -4438.8055 -4419.9554 LINE MINIMIZER BRACKET: DX 0.000747294 0.00149459 DU -0.517711 7.94335 DUDX -2664.17 1283.31 9224.09 PRESSURE: 2163 -4547.15 -109.417 -80.1968 -109.417 -4590.63 29.1639 -80.1968 29.1639 -4206.5 GPRESSURE: 2163 -4530.93 -108.094 -74.1067 -103.721 -4574.57 28.341 -80.9737 27.8331 -4183.52 ENERGY: 2163 2568.7262 3613.8898 5574.0309 10.1875 -90294.1583 2107.7848 0.0000 0.0000 0.0000 -76419.5392 0.0000 -76419.5392 -76419.5392 0.0000 -4448.0929 -4429.6734 329585.6008 -4448.0929 -4429.6734 LINE MINIMIZER BRACKET: DX 0.00050464 0.000242653 DU -0.690876 0.173165 DUDX -2664.17 0.367334 1283.31 LINE MINIMIZER REDUCING GRADIENT FROM 8200.94 TO 8.20094 PRESSURE: 2164 -4527.22 -109.899 -76.1221 -109.899 -4569.14 31.2886 -76.1221 31.2886 -4196.02 GPRESSURE: 2164 -4530.07 -108.603 -70.9228 -105.066 -4572.01 31.2741 -78.5259 30.1595 -4191.82 ENERGY: 2164 2563.0099 3612.5155 5573.8915 10.3017 -90292.1632 2109.2062 0.0000 0.0000 0.0000 -76423.2383 0.0000 -76423.2383 -76423.2383 0.0000 -4430.7925 -4431.2997 329585.6008 -4430.7925 -4431.2997 PRESSURE: 2165 -4509.26 -110.378 -72.0675 -110.378 -4549.86 33.3798 -72.0675 33.3798 -4187.49 GPRESSURE: 2165 -4529.24 -109.125 -67.7014 -106.426 -4569.72 34.1585 -76.0357 32.4223 -4200.26 ENERGY: 2165 2559.6955 3611.9013 5573.7948 10.4691 -90290.2264 2110.8461 0.0000 0.0000 0.0000 -76423.5195 0.0000 -76423.5195 -76423.5195 0.0000 -4415.5352 -4433.0736 329585.6008 -4415.5352 -4433.0736 PRESSURE: 2166 -4479.77 -111.267 -64.0418 -111.267 -4517.64 37.7322 -64.0418 37.7322 -4176.72 GPRESSURE: 2166 -4528.19 -110.191 -61.1774 -109.146 -4565.66 40.1054 -70.9631 37.0455 -4218 ENERGY: 2166 2560.2903 3612.9619 5573.7301 10.9650 -90286.7559 2114.8269 0.0000 0.0000 0.0000 -76413.9818 0.0000 -76413.9818 -76413.9818 0.0000 -4391.3798 -4437.2810 329585.6008 -4391.3798 -4437.2810 LINE MINIMIZER BRACKET: DX 0.000660253 0.00132051 DU -0.281214 9.53777 DUDX -3106.39 2012.08 12349 PRESSURE: 2167 -4516.45 -110.189 -73.7345 -110.189 -4557.51 32.4807 -73.7345 32.4807 -4190.7 GPRESSURE: 2167 -4529.6 -108.916 -69.0324 -105.872 -4570.59 32.9309 -77.0657 31.4537 -4196.69 ENERGY: 2167 2560.7720 3612.0625 5573.8295 10.3936 -90290.9938 2110.1422 0.0000 0.0000 0.0000 -76423.7940 0.0000 -76423.7940 -76423.7940 0.0000 -4421.5551 -4432.2932 329585.6008 -4421.5551 -4432.2932 LINE MINIMIZER BRACKET: DX 0.0003878 0.000272453 DU -0.55567 0.274455 DUDX -3106.39 -103.445 2012.08 PRESSURE: 2168 -4515.73 -110.2 -73.5697 -110.2 -4556.75 32.5688 -73.5697 32.5688 -4190.37 GPRESSURE: 2168 -4529.58 -108.93 -68.9006 -105.919 -4570.53 33.05 -76.9647 31.5488 -4197.05 ENERGY: 2168 2560.6459 3612.0405 5573.8257 10.4007 -90290.9296 2110.2109 0.0000 0.0000 0.0000 -76423.8058 0.0000 -76423.8058 -76423.8058 0.0000 -4420.9528 -4432.3858 329585.6008 -4420.9528 -4432.3858 LINE MINIMIZER BRACKET: DX 2.72453e-05 0.000245208 DU -0.0118024 0.286258 DUDX -103.445 107.98 2012.08 PRESSURE: 2169 -4515.81 -110.199 -73.5896 -110.199 -4556.83 32.5611 -73.5896 32.5611 -4190.41 GPRESSURE: 2169 -4529.58 -108.929 -68.9176 -105.914 -4570.54 33.0392 -76.9783 31.5407 -4197.02 ENERGY: 2169 2560.6583 3612.0427 5573.8261 10.4000 -90290.9388 2110.2040 0.0000 0.0000 0.0000 -76423.8077 0.0000 -76423.8077 -76423.8077 0.0000 -4421.0162 -4432.3799 329585.6008 -4421.0162 -4432.3799 LINE MINIMIZER BRACKET: DX 2.45208e-05 2.72453e-06 DU -0.0137024 0.00189997 DUDX -103.445 86.8451 107.98 PRESSURE: 2170 -4515.88 -110.193 -73.6056 -110.193 -4556.9 32.5499 -73.6056 32.5499 -4190.45 GPRESSURE: 2170 -4529.59 -108.922 -68.9305 -105.905 -4570.54 33.0252 -76.9885 31.529 -4197 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2560.6696 3612.0446 5573.8264 10.3994 -90290.9505 2110.1978 0.0000 0.0000 0.0000 -76423.8128 0.0000 -76423.8128 -76423.8128 0.0000 -4421.0773 -4432.3785 329585.6008 -4421.0773 -4432.3785 LINE MINIMIZER BRACKET: DX 2.20687e-05 2.45208e-06 DU -0.0188004 0.00509805 DUDX -103.445 67.8202 86.8451 PRESSURE: 2171 -4515.93 -110.194 -73.6174 -110.194 -4556.96 32.5414 -73.6174 32.5414 -4190.47 GPRESSURE: 2171 -4529.59 -108.923 -68.9398 -105.902 -4570.55 33.0142 -76.9951 31.5199 -4196.97 ENERGY: 2171 2560.6797 3612.0464 5573.8267 10.3988 -90290.9527 2110.1923 0.0000 0.0000 0.0000 -76423.8089 0.0000 -76423.8089 -76423.8089 0.0000 -4421.1224 -4432.3674 329585.6008 -4421.1224 -4432.3674 LINE MINIMIZER BRACKET: DX 2.20687e-06 2.45208e-06 DU -0.00389889 0.00509805 DUDX 50.7191 67.8202 86.8451 PRESSURE: 2172 -4515.88 -110.193 -73.6056 -110.193 -4556.9 32.5499 -73.6056 32.5499 -4190.45 GPRESSURE: 2172 -4529.59 -108.922 -68.9305 -105.905 -4570.54 33.0252 -76.9885 31.529 -4197 ENERGY: 2172 2560.6696 3612.0446 5573.8264 10.3994 -90290.9505 2110.1978 0.0000 0.0000 0.0000 -76423.8128 0.0000 -76423.8128 -76423.8128 0.0000 -4421.0773 -4432.3785 329585.6008 -4421.0773 -4432.3785 LINE MINIMIZER REDUCING GRADIENT FROM 8035.53 TO 8.03553 PRESSURE: 2173 -4503.16 -104.13 -75.3563 -104.13 -4548.14 29.5204 -75.3563 29.5204 -4169.27 GPRESSURE: 2173 -4521.55 -104.718 -72.0984 -101.896 -4565.08 30.2203 -79.3829 27.819 -4179.1 ENERGY: 2173 2560.0805 3611.1603 5573.6590 10.3280 -90294.1793 2111.7059 0.0000 0.0000 0.0000 -76427.2456 0.0000 -76427.2456 -76427.2456 0.0000 -4406.8588 -4421.9072 329585.6008 -4406.8588 -4421.9072 PRESSURE: 2174 -4492.81 -98.1455 -77.1531 -98.1455 -4541.45 26.4069 -77.1531 26.4069 -4150.24 GPRESSURE: 2174 -4513.9 -100.587 -75.2868 -97.9642 -4559.75 27.3398 -81.7804 24.0059 -4161.58 ENERGY: 2174 2562.0026 3611.1341 5573.5394 10.2930 -90297.5770 2113.4277 0.0000 0.0000 0.0000 -76427.1802 0.0000 -76427.1802 -76427.1802 0.0000 -4394.8360 -4411.7427 329585.6008 -4394.8360 -4411.7427 LINE MINIMIZER BRACKET: DX 0.000659909 0.000659909 DU -3.4328 0.0653676 DUDX -8035.53 -2647.21 2769.43 PRESSURE: 2175 -4497.89 -101.267 -76.2182 -101.267 -4544.64 28.027 -76.2182 28.027 -4159.89 GPRESSURE: 2175 -4517.82 -102.751 -73.6373 -100.022 -4562.47 28.8377 -80.5428 25.9895 -4170.67 ENERGY: 2175 2560.6930 3611.0405 5573.5953 10.3066 -90295.8078 2112.5084 0.0000 0.0000 0.0000 -76427.6639 0.0000 -76427.6639 -76427.6639 0.0000 -4400.8047 -4416.9848 329585.6008 -4400.8047 -4416.9848 LINE MINIMIZER BRACKET: DX 0.000318054 0.000341856 DU -0.418349 0.483716 DUDX -2647.21 -40.5278 2769.43 PRESSURE: 2176 -4497.36 -100.946 -76.3082 -100.946 -4544.31 27.8753 -76.3082 27.8753 -4158.91 GPRESSURE: 2176 -4517.43 -102.525 -73.7985 -99.8068 -4562.22 28.6982 -80.6645 25.8023 -4169.77 ENERGY: 2176 2560.7936 3611.0395 5573.5892 10.3048 -90295.9948 2112.5977 0.0000 0.0000 0.0000 -76427.6701 0.0000 -76427.6701 -76427.6701 0.0000 -4400.1956 -4416.4716 329585.6008 -4400.1956 -4416.4716 LINE MINIMIZER BRACKET: DX 3.41856e-05 0.00030767 DU -0.00614645 0.489863 DUDX -40.5278 240.179 2769.43 PRESSURE: 2177 -4497.52 -101.054 -76.2901 -101.054 -4544.4 27.9151 -76.2901 27.9151 -4159.19 GPRESSURE: 2177 -4517.55 -102.606 -73.7602 -99.8852 -4562.29 28.7349 -80.6372 25.8524 -4170.02 ENERGY: 2177 2560.7642 3611.0395 5573.5909 10.3053 -90295.9442 2112.5721 0.0000 0.0000 0.0000 -76427.6721 0.0000 -76427.6721 -76427.6721 0.0000 -4400.3726 -4416.6217 329585.6008 -4400.3726 -4416.6217 LINE MINIMIZER BRACKET: DX 2.44104e-05 9.77516e-06 DU -0.00820983 0.00206338 DUDX -40.5278 159.821 240.179 PRESSURE: 2178 -4497.59 -101.089 -76.2794 -101.089 -4544.45 27.9337 -76.2794 27.9337 -4159.31 GPRESSURE: 2178 -4517.6 -102.63 -73.7415 -99.9076 -4562.32 28.7526 -80.6226 25.8749 -4170.13 ENERGY: 2178 2560.7525 3611.0396 5573.5916 10.3056 -90295.9285 2112.5618 0.0000 0.0000 0.0000 -76427.6774 0.0000 -76427.6774 -76427.6774 0.0000 -4400.4494 -4416.6876 329585.6008 -4400.4494 -4416.6876 LINE MINIMIZER BRACKET: DX 2.04788e-05 3.9316e-06 DU -0.0134846 0.0052748 DUDX -40.5278 127.555 159.821 PRESSURE: 2179 -4497.61 -101.105 -76.2746 -101.105 -4544.47 27.9417 -76.2746 27.9417 -4159.37 GPRESSURE: 2179 -4517.62 -102.641 -73.7322 -99.9177 -4562.35 28.7595 -80.6158 25.8846 -4170.19 ENERGY: 2179 2560.7464 3611.0397 5573.5920 10.3057 -90295.9179 2112.5565 0.0000 0.0000 0.0000 -76427.6777 0.0000 -76427.6777 -76427.6777 0.0000 -4400.4866 -4416.7193 329585.6008 -4400.4866 -4416.7193 LINE MINIMIZER BRACKET: DX 1.84309e-05 2.04788e-06 DU -0.0137892 0.000304588 DUDX -40.5278 110.78 127.555 PRESSURE: 2180 -4497.64 -101.122 -76.2714 -101.122 -4544.49 27.9467 -76.2714 27.9467 -4159.42 GPRESSURE: 2180 -4517.64 -102.652 -73.725 -99.9281 -4562.36 28.7635 -80.611 25.8916 -4170.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2560.7410 3611.0397 5573.5923 10.3058 -90295.9040 2112.5516 0.0000 0.0000 0.0000 -76427.6736 0.0000 -76427.6736 -76427.6736 0.0000 -4400.5150 -4416.7425 329585.6008 -4400.5150 -4416.7425 LINE MINIMIZER BRACKET: DX 1.84309e-06 2.04788e-06 DU -0.00413016 0.000304588 DUDX 95.6546 110.78 127.555 PRESSURE: 2181 -4497.61 -101.105 -76.2746 -101.105 -4544.47 27.9417 -76.2746 27.9417 -4159.37 GPRESSURE: 2181 -4517.62 -102.641 -73.7322 -99.9177 -4562.35 28.7595 -80.6157 25.8846 -4170.19 ENERGY: 2181 2560.7464 3611.0397 5573.5920 10.3057 -90295.9179 2112.5565 0.0000 0.0000 0.0000 -76427.6777 0.0000 -76427.6777 -76427.6777 0.0000 -4400.4866 -4416.7193 329585.6008 -4400.4866 -4416.7193 LINE MINIMIZER REDUCING GRADIENT FROM 6553.32 TO 6.55332 PRESSURE: 2182 -4503.65 -103.243 -76.2472 -103.243 -4550.55 28.1331 -76.2472 28.1331 -4165.64 GPRESSURE: 2182 -4516.92 -105.033 -73.6212 -102.442 -4561.14 29.1791 -81.3274 26.5318 -4169.01 ENERGY: 2182 2562.7541 3611.1745 5573.5019 10.1833 -90300.7773 2113.5096 0.0000 0.0000 0.0000 -76429.6538 0.0000 -76429.6538 -76429.6538 0.0000 -4406.6121 -4415.6876 329585.6008 -4406.6121 -4415.6876 PRESSURE: 2183 -4510.17 -105.406 -76.2213 -105.406 -4557.08 28.3917 -76.2213 28.3917 -4172.33 GPRESSURE: 2183 -4516.31 -107.454 -73.4947 -104.989 -4559.97 29.6687 -82.0284 27.2409 -4167.89 ENERGY: 2183 2565.2401 3611.4753 5573.4237 10.0772 -90305.6862 2114.5099 0.0000 0.0000 0.0000 -76430.9600 0.0000 -76430.9600 -76430.9600 0.0000 -4413.1930 -4414.7224 329585.6008 -4413.1930 -4414.7224 PRESSURE: 2184 -4524.59 -109.934 -76.2569 -109.934 -4571.59 28.9095 -76.2569 28.9095 -4186.91 GPRESSURE: 2184 -4515.27 -112.488 -73.2922 -110.284 -4557.92 30.6552 -83.4733 28.6551 -4165.76 ENERGY: 2184 2571.6468 3612.5748 5573.3031 9.9141 -90315.6370 2116.6555 0.0000 0.0000 0.0000 -76431.5428 0.0000 -76431.5428 -76431.5428 0.0000 -4427.6991 -4412.9833 329585.6008 -4427.6991 -4412.9833 PRESSURE: 2185 -4558.51 -118.999 -76.4909 -118.999 -4605.96 29.9352 -76.4909 29.9352 -4220.55 GPRESSURE: 2185 -4513.5 -122.578 -72.9094 -120.878 -4554.38 32.6723 -86.3598 31.4696 -4161.6 ENERGY: 2185 2590.2083 3616.7659 5573.2080 9.7846 -90335.7340 2121.5540 0.0000 0.0000 0.0000 -76424.2131 0.0000 -76424.2131 -76424.2131 0.0000 -4461.6739 -4409.8287 329585.6008 -4461.6739 -4409.8287 LINE MINIMIZER BRACKET: DX 0.000717508 0.00143502 DU -0.582832 7.32971 DUDX -2666.52 1233 9090.86 PRESSURE: 2186 -4520.07 -108.577 -76.2306 -108.577 -4567.07 28.7677 -76.2306 28.7677 -4182.38 GPRESSURE: 2186 -4515.57 -110.979 -73.3439 -108.696 -4558.57 30.3717 -83.0269 28.243 -4166.41 ENERGY: 2186 2569.5142 3612.1735 5573.3344 9.9564 -90312.6489 2115.9881 0.0000 0.0000 0.0000 -76431.6824 0.0000 -76431.6824 -76431.6824 0.0000 -4423.1734 -4413.5154 329585.6008 -4423.1734 -4413.5154 LINE MINIMIZER BRACKET: DX 0.000501234 0.000216273 DU -0.722474 0.139642 DUDX -2666.52 55.6829 1233 PRESSURE: 2187 -4519.07 -108.266 -76.2245 -108.266 -4566.03 28.7377 -76.2245 28.7377 -4181.34 GPRESSURE: 2187 -4515.67 -110.634 -73.3553 -108.332 -4558.7 30.309 -82.9223 28.1498 -4166.56 ENERGY: 2187 2569.0447 3612.0891 5573.3422 9.9670 -90311.9591 2115.8360 0.0000 0.0000 0.0000 -76431.6801 0.0000 -76431.6801 -76431.6801 0.0000 -4422.1482 -4413.6438 329585.6008 -4422.1482 -4413.6438 LINE MINIMIZER BRACKET: DX 5.01234e-05 0.000216273 DU -0.00238912 0.139642 DUDX -216.906 55.6829 1233 PRESSURE: 2188 -4519.82 -108.494 -76.2272 -108.494 -4566.8 28.7541 -76.2272 28.7541 -4182.11 GPRESSURE: 2188 -4515.61 -110.887 -73.3448 -108.598 -4558.61 30.3489 -82.9974 28.2121 -4166.46 ENERGY: 2188 2569.3868 3612.1504 5573.3365 9.9592 -90312.4724 2115.9470 0.0000 0.0000 0.0000 -76431.6925 0.0000 -76431.6925 -76431.6925 0.0000 -4422.9074 -4413.5613 329585.6008 -4422.9074 -4413.5613 LINE MINIMIZER BRACKET: DX 3.66204e-05 1.3503e-05 DU -0.0124612 0.010072 DUDX -216.906 -17.7664 55.6829 PRESSURE: 2189 -4519.85 -108.504 -76.229 -108.504 -4566.83 28.7579 -76.229 28.7579 -4182.14 GPRESSURE: 2189 -4515.61 -110.898 -73.3462 -108.609 -4558.61 30.3536 -83.0016 28.2178 -4166.46 ENERGY: 2189 2569.3995 3612.1527 5573.3363 9.9589 -90312.4952 2115.9511 0.0000 0.0000 0.0000 -76431.6967 0.0000 -76431.6967 -76431.6967 0.0000 -4422.9400 -4413.5628 329585.6008 -4422.9400 -4413.5628 LINE MINIMIZER BRACKET: DX 1.3503e-06 1.21527e-05 DU -0.00415533 0.0142274 DUDX -17.7664 -10.4093 55.6829 PRESSURE: 2190 -4519.87 -108.511 -76.2285 -108.511 -4566.85 28.7589 -76.2285 28.7589 -4182.16 GPRESSURE: 2190 -4515.61 -110.906 -73.3454 -108.618 -4558.6 30.3554 -83.0035 28.2206 -4166.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2569.4109 3612.1548 5573.3361 9.9587 -90312.5085 2115.9548 0.0000 0.0000 0.0000 -76431.6933 0.0000 -76431.6933 -76431.6933 0.0000 -4422.9609 -4413.5556 329585.6008 -4422.9609 -4413.5556 LINE MINIMIZER BRACKET: DX 1.3503e-06 1.21527e-06 DU -0.00415533 0.0034251 DUDX -17.7664 -10.4093 -3.81698 PRESSURE: 2191 -4519.85 -108.504 -76.229 -108.504 -4566.83 28.7579 -76.229 28.7579 -4182.14 GPRESSURE: 2191 -4515.61 -110.898 -73.3462 -108.609 -4558.61 30.3536 -83.0016 28.2178 -4166.46 ENERGY: 2191 2569.3995 3612.1527 5573.3363 9.9589 -90312.4952 2115.9511 0.0000 0.0000 0.0000 -76431.6967 0.0000 -76431.6967 -76431.6967 0.0000 -4422.9400 -4413.5628 329585.6008 -4422.9400 -4413.5628 LINE MINIMIZER REDUCING GRADIENT FROM 6421.27 TO 6.42127 PRESSURE: 2192 -4522.35 -104.887 -75.2711 -104.887 -4565.58 27.2054 -75.2711 27.2054 -4180.91 GPRESSURE: 2192 -4515.06 -107.273 -71.8926 -105.84 -4554.55 29.9784 -81.846 29.2141 -4168.5 ENERGY: 2192 2568.7808 3611.2756 5573.1337 9.8486 -90315.6048 2117.5740 0.0000 0.0000 0.0000 -76434.9921 0.0000 -76434.9921 -76434.9921 0.0000 -4422.9456 -4412.7060 329585.6008 -4422.9456 -4412.7060 PRESSURE: 2193 -4526.52 -101.245 -74.2977 -101.245 -4565.94 25.6837 -74.2977 25.6837 -4181.1 GPRESSURE: 2193 -4514.66 -103.621 -70.395 -103.038 -4550.61 29.6501 -80.6326 30.2443 -4170.62 ENERGY: 2193 2570.0605 3610.9981 5572.9633 9.7838 -90318.7351 2119.3532 0.0000 0.0000 0.0000 -76435.5762 0.0000 -76435.5762 -76435.5762 0.0000 -4424.5243 -4411.9636 329585.6008 -4424.5243 -4411.9636 PRESSURE: 2194 -4540.3 -94.0503 -72.3522 -94.0503 -4571.77 22.7248 -72.3522 22.7248 -4186.08 GPRESSURE: 2194 -4514.7 -96.414 -67.3168 -97.527 -4543.3 29.1511 -78.104 32.4201 -4175.39 ENERGY: 2194 2578.3308 3612.2437 5572.7195 9.7920 -90325.3448 2123.4094 0.0000 0.0000 0.0000 -76428.8494 0.0000 -76428.8494 -76428.8494 0.0000 -4432.7143 -4411.1300 329585.6008 -4432.7143 -4411.1300 LINE MINIMIZER BRACKET: DX 0.000715282 0.00143056 DU -0.584061 6.72678 DUDX -2706.23 1023.07 8539.94 PRESSURE: 2195 -4525.16 -102.239 -74.5841 -102.239 -4565.68 26.1111 -74.5841 26.1111 -4180.89 GPRESSURE: 2195 -4514.73 -104.617 -70.831 -103.797 -4551.7 29.7431 -80.9918 29.9625 -4170.01 ENERGY: 2195 2569.5139 3611.0151 5573.0074 9.7972 -90317.8503 2118.8424 0.0000 0.0000 0.0000 -76435.6742 0.0000 -76435.6742 -76435.6742 0.0000 -4423.9135 -4412.1459 329585.6008 -4423.9135 -4412.1459 LINE MINIMIZER BRACKET: DX 0.000516386 0.000198896 DU -0.68211 0.0980494 DUDX -2706.23 -15.6449 1023.07 PRESSURE: 2196 -4525.29 -102.138 -74.5572 -102.138 -4565.71 26.084 -74.5572 26.084 -4180.9 GPRESSURE: 2196 -4514.72 -104.517 -70.7892 -103.72 -4551.59 29.7488 -80.9576 30.0063 -4170.06 ENERGY: 2196 2569.5620 3611.0113 5573.0029 9.7957 -90317.9358 2118.8929 0.0000 0.0000 0.0000 -76435.6709 0.0000 -76435.6709 -76435.6709 0.0000 -4423.9656 -4412.1237 329585.6008 -4423.9656 -4412.1237 LINE MINIMIZER BRACKET: DX 0.000516386 1.98896e-05 DU -0.68211 0.003311 DUDX -2706.23 -15.6449 88.2053 PRESSURE: 2197 -4525.17 -102.227 -74.5803 -102.227 -4565.68 26.1047 -74.5803 26.1047 -4180.9 GPRESSURE: 2197 -4514.73 -104.605 -70.8257 -103.788 -4551.68 29.7398 -80.9872 29.9633 -4170.02 ENERGY: 2197 2569.5187 3611.0147 5573.0070 9.7971 -90317.8582 2118.8474 0.0000 0.0000 0.0000 -76435.6734 0.0000 -76435.6734 -76435.6734 0.0000 -4423.9178 -4412.1427 329585.6008 -4423.9178 -4412.1427 LINE MINIMIZER BRACKET: DX 0.000516386 1.98896e-06 DU -0.68211 0.000890357 DUDX -2706.23 -15.6449 -5.28501 PRESSURE: 2198 -4525.16 -102.239 -74.5841 -102.239 -4565.68 26.1111 -74.5841 26.1111 -4180.89 GPRESSURE: 2198 -4514.73 -104.617 -70.831 -103.797 -4551.7 29.7431 -80.9918 29.9625 -4170.01 ENERGY: 2198 2569.5139 3611.0151 5573.0074 9.7972 -90317.8503 2118.8424 0.0000 0.0000 0.0000 -76435.6742 0.0000 -76435.6742 -76435.6742 0.0000 -4423.9135 -4412.1459 329585.6008 -4423.9135 -4412.1459 LINE MINIMIZER REDUCING GRADIENT FROM 7075.38 TO 7.07538 PRESSURE: 2199 -4517.12 -104.826 -75.8815 -104.826 -4564.97 24.5959 -75.8815 24.5959 -4162.07 GPRESSURE: 2199 -4513.99 -106.414 -73.0194 -107.038 -4559.71 28.5636 -81.7634 29.6087 -4162.45 ENERGY: 2199 2565.1773 3609.1172 5572.8459 9.7868 -90316.1758 2120.0846 0.0000 0.0000 0.0000 -76439.1640 0.0000 -76439.1640 -76439.1640 0.0000 -4414.7183 -4412.0493 329585.6008 -4414.7183 -4412.0493 PRESSURE: 2200 -4510.77 -107.344 -77.4092 -107.344 -4565.96 23.0696 -77.4092 23.0696 -4144.79 GPRESSURE: 2200 -4513.25 -108.162 -75.4043 -110.227 -4567.79 27.4146 -82.7338 29.2702 -4154.94 TIMING: 2200 CPU: 22.7907, 0.00982264/step Wall: 22.7907, 0.00982264/step, 0.00491132 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 2562.7146 3607.9086 5572.7188 9.8115 -90314.4852 2121.5076 0.0000 0.0000 0.0000 -76439.8241 0.0000 -76439.8241 -76439.8241 0.0000 -4407.1750 -4411.9890 329585.6008 -4407.1750 -4411.9890 PRESSURE: 2201 -4503.09 -112.163 -80.2044 -112.163 -4573.52 20.0669 -80.2044 20.0669 -4115.02 GPRESSURE: 2201 -4511.71 -111.5 -79.8488 -116.423 -4584.51 25.3395 -84.2995 28.7373 -4140.2 ENERGY: 2201 2563.4279 3607.5593 5572.5674 9.9665 -90311.2218 2124.9280 0.0000 0.0000 0.0000 -76432.7726 0.0000 -76432.7726 -76432.7726 0.0000 -4397.2119 -4412.1425 329585.6008 -4397.2119 -4412.1425 LINE MINIMIZER BRACKET: DX 0.000671715 0.00134343 DU -0.660148 7.05146 DUDX -3018.48 1053.85 9264.03 PRESSURE: 2202 -4512.21 -106.713 -76.9903 -106.713 -4565.54 23.4548 -76.9903 23.4548 -4149.12 GPRESSURE: 2202 -4513.39 -107.729 -74.7672 -109.424 -4565.69 27.6953 -82.4627 29.3442 -4156.88 ENERGY: 2202 2563.1719 3608.1552 5572.7484 9.8017 -90314.9133 2121.1217 0.0000 0.0000 0.0000 -76439.9144 0.0000 -76439.9144 -76439.9144 0.0000 -4408.9560 -4411.9890 329585.6008 -4408.9560 -4411.9890 LINE MINIMIZER BRACKET: DX 0.000497926 0.000173789 DU -0.750469 0.0903217 DUDX -3018.48 -1.26832 1053.85 LINE MINIMIZER REDUCING GRADIENT FROM 7082.18 TO 7.08218 PRESSURE: 2203 -4516.04 -106.067 -76.2025 -106.067 -4569.7 23.6746 -76.2025 23.6746 -4163.07 GPRESSURE: 2203 -4513.62 -105.875 -76.05 -107.599 -4567.79 27.6317 -82.8736 29.6996 -4163.52 ENERGY: 2203 2562.9795 3608.0560 5572.6590 9.9023 -90319.4803 2122.7544 0.0000 0.0000 0.0000 -76443.1291 0.0000 -76443.1291 -76443.1291 0.0000 -4416.2677 -4414.9757 329585.6008 -4416.2677 -4414.9757 PRESSURE: 2204 -4521.66 -105.37 -75.4461 -105.37 -4575.75 23.977 -75.4461 23.977 -4178.72 GPRESSURE: 2204 -4513.93 -104.001 -77.3307 -105.747 -4570.07 27.6923 -83.2745 30.1533 -4170.36 ENERGY: 2204 2564.7949 3608.6268 5572.6106 10.0481 -90324.1217 2124.5762 0.0000 0.0000 0.0000 -76443.4651 0.0000 -76443.4651 -76443.4651 0.0000 -4425.3757 -4418.1197 329585.6008 -4425.3757 -4418.1197 PRESSURE: 2205 -4538.34 -103.664 -74.0648 -103.664 -4594.04 24.2999 -74.0648 24.2999 -4215.02 GPRESSURE: 2205 -4514.87 -100.061 -79.9376 -101.819 -4575.72 27.6433 -84.1156 30.8553 -4184.5 ENERGY: 2205 2574.4798 3611.7791 5572.6345 10.4745 -90333.7812 2128.8212 0.0000 0.0000 0.0000 -76435.5922 0.0000 -76435.5922 -76435.5922 0.0000 -4449.1343 -4425.0306 329585.6008 -4449.1343 -4425.0306 LINE MINIMIZER BRACKET: DX 0.000663581 0.00132716 DU -0.336018 7.87295 DUDX -2766.43 1568.96 10321.5 PRESSURE: 2206 -4519.29 -105.667 -75.7387 -105.667 -4573.22 23.8842 -75.7387 23.8842 -4172.63 GPRESSURE: 2206 -4513.77 -104.74 -76.859 -106.479 -4569.18 27.686 -83.1296 30.0022 -4167.78 ENERGY: 2206 2563.8722 3608.3323 5572.6241 9.9877 -90322.3534 2123.8648 0.0000 0.0000 0.0000 -76443.6722 0.0000 -76443.6722 -76443.6722 0.0000 -4421.7161 -4416.9074 329585.6008 -4421.7161 -4416.9074 LINE MINIMIZER BRACKET: DX 0.000412745 0.000250835 DU -0.543144 0.207126 DUDX -2766.43 -72.73 1568.96 PRESSURE: 2207 -4519.53 -105.637 -75.7013 -105.637 -4573.46 23.8982 -75.7013 23.8982 -4173.24 GPRESSURE: 2207 -4513.79 -104.665 -76.8975 -106.406 -4569.27 27.6908 -83.1358 30.0216 -4168.04 ENERGY: 2207 2563.9515 3608.3574 5572.6225 9.9935 -90322.5351 2123.9347 0.0000 0.0000 0.0000 -76443.6755 0.0000 -76443.6755 -76443.6755 0.0000 -4422.0769 -4417.0341 329585.6008 -4422.0769 -4417.0341 LINE MINIMIZER BRACKET: DX 2.50835e-05 0.000225752 DU -0.0032433 0.210369 DUDX -72.73 91.347 1568.96 PRESSURE: 2208 -4519.46 -105.643 -75.6998 -105.643 -4573.41 23.8975 -75.6998 23.8975 -4173.11 GPRESSURE: 2208 -4513.77 -104.68 -76.8806 -106.421 -4569.24 27.692 -83.1252 30.0198 -4167.98 ENERGY: 2208 2563.9349 3608.3521 5572.6228 9.9923 -90322.4894 2123.9202 0.0000 0.0000 0.0000 -76443.6671 0.0000 -76443.6671 -76443.6671 0.0000 -4421.9925 -4416.9984 329585.6008 -4421.9925 -4416.9984 LINE MINIMIZER BRACKET: DX 5.19224e-06 0.000225752 DU -0.00842339 0.210369 DUDX 57.3726 91.347 1568.96 PRESSURE: 2209 -4519.53 -105.637 -75.7013 -105.637 -4573.46 23.8982 -75.7013 23.8982 -4173.24 GPRESSURE: 2209 -4513.79 -104.665 -76.8975 -106.406 -4569.27 27.6908 -83.1358 30.0215 -4168.04 ENERGY: 2209 2563.9515 3608.3574 5572.6225 9.9935 -90322.5351 2123.9347 0.0000 0.0000 0.0000 -76443.6755 0.0000 -76443.6755 -76443.6755 0.0000 -4422.0769 -4417.0341 329585.6008 -4422.0769 -4417.0341 LINE MINIMIZER REDUCING GRADIENT FROM 7351.4 TO 7.3514 PRESSURE: 2210 -4527.69 -105.741 -73.4168 -105.741 -4581.59 28.0887 -73.4168 28.0887 -4183.42 GPRESSURE: 2210 -4511.79 -103.99 -75.7912 -105.745 -4566.4 32.5286 -80.0868 33.9405 -4168.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2567.5196 3609.6266 5572.4930 10.0501 -90332.3979 2125.7030 0.0000 0.0000 0.0000 -76447.0056 0.0000 -76447.0056 -76447.0056 0.0000 -4430.9020 -4415.6179 329585.6008 -4430.9020 -4415.6179 PRESSURE: 2211 -4537.63 -105.897 -71.1816 -105.897 -4591.62 32.3334 -71.1816 32.3334 -4195.28 GPRESSURE: 2211 -4509.77 -103.375 -74.683 -105.145 -4563.64 37.453 -77.0335 37.9339 -4169.42 ENERGY: 2211 2573.0767 3611.5023 5572.3947 10.1478 -90342.2612 2127.6605 0.0000 0.0000 0.0000 -76447.4792 0.0000 -76447.4792 -76447.4792 0.0000 -4441.5090 -4414.2774 329585.6008 -4441.5090 -4414.2774 PRESSURE: 2212 -4563.64 -106.45 -66.8027 -106.45 -4617.92 40.9348 -66.8027 40.9348 -4224.09 GPRESSURE: 2212 -4506.58 -102.416 -72.429 -104.212 -4558.93 47.554 -70.8815 46.1104 -4171.41 ENERGY: 2212 2590.1673 3617.0735 5572.2909 10.4701 -90362.4328 2132.1814 0.0000 0.0000 0.0000 -76440.2494 0.0000 -76440.2494 -76440.2494 0.0000 -4468.5510 -4412.3053 329585.6008 -4468.5510 -4412.3053 LINE MINIMIZER BRACKET: DX 0.000639383 0.00127877 DU -0.473638 7.22979 DUDX -3024.03 1318.09 10073.2 PRESSURE: 2213 -4534.26 -105.858 -71.8978 -105.858 -4588.21 30.9992 -71.8978 30.9992 -4191.29 GPRESSURE: 2213 -4510.42 -103.583 -75.043 -105.348 -4564.52 35.8969 -78.0187 36.6784 -4169.15 ENERGY: 2213 2571.0814 3610.8359 5572.4228 10.1120 -90339.1037 2127.0127 0.0000 0.0000 0.0000 -76447.6389 0.0000 -76447.6389 -76447.6389 0.0000 -4437.9203 -4414.6983 329585.6008 -4437.9203 -4414.6983 LINE MINIMIZER BRACKET: DX 0.000434715 0.000204667 DU -0.633337 0.159699 DUDX -3024.03 -73.5716 1318.09 PRESSURE: 2214 -4534.6 -105.861 -71.8293 -105.861 -4588.55 31.123 -71.8293 31.123 -4191.7 GPRESSURE: 2214 -4510.37 -103.561 -75.0093 -105.327 -4564.44 36.0436 -77.9236 36.7922 -4169.2 ENERGY: 2214 2571.2717 3610.8997 5572.4198 10.1154 -90339.4288 2127.0766 0.0000 0.0000 0.0000 -76447.6455 0.0000 -76447.6455 -76447.6455 0.0000 -4438.2819 -4414.6671 329585.6008 -4438.2819 -4414.6671 LINE MINIMIZER BRACKET: DX 2.04667e-05 0.0001842 DU -0.00659508 0.166294 DUDX -73.5716 65.4504 1318.09 PRESSURE: 2215 -4534.57 -105.863 -71.8372 -105.863 -4588.53 31.1079 -71.8372 31.1079 -4191.66 GPRESSURE: 2215 -4510.37 -103.566 -75.0136 -105.331 -4564.46 36.0259 -77.9343 36.7782 -4169.2 ENERGY: 2215 2571.2526 3610.8933 5572.4201 10.1151 -90339.4009 2127.0702 0.0000 0.0000 0.0000 -76447.6496 0.0000 -76447.6496 -76447.6496 0.0000 -4438.2511 -4414.6755 329585.6008 -4438.2511 -4414.6755 LINE MINIMIZER BRACKET: DX 1.842e-05 2.04667e-06 DU -0.010661 0.00406592 DUDX -73.5716 51.5243 65.4504 PRESSURE: 2216 -4534.54 -105.861 -71.8451 -105.861 -4588.49 31.0994 -71.8451 31.0994 -4191.62 GPRESSURE: 2216 -4510.38 -103.566 -75.0184 -105.331 -4564.46 36.0152 -77.9446 36.7703 -4169.19 ENERGY: 2216 2571.2354 3610.8875 5572.4204 10.1148 -90339.3722 2127.0645 0.0000 0.0000 0.0000 -76447.6496 0.0000 -76447.6496 -76447.6496 0.0000 -4438.2190 -4414.6789 329585.6008 -4438.2190 -4414.6789 LINE MINIMIZER BRACKET: DX 1.6578e-05 1.842e-06 DU -0.0106978 3.68155e-05 DUDX -73.5716 38.995 51.5243 PRESSURE: 2217 -4534.52 -105.86 -71.8561 -105.86 -4588.46 31.0857 -71.8561 31.0857 -4191.59 GPRESSURE: 2217 -4510.39 -103.567 -75.0264 -105.332 -4564.47 35.9995 -77.9577 36.7576 -4169.18 ENERGY: 2217 2571.2200 3610.8824 5572.4206 10.1145 -90339.3454 2127.0593 0.0000 0.0000 0.0000 -76447.6487 0.0000 -76447.6487 -76447.6487 0.0000 -4438.1892 -4414.6812 329585.6008 -4438.1892 -4414.6812 LINE MINIMIZER BRACKET: DX 1.6578e-06 1.842e-06 DU -0.000916008 3.68155e-05 DUDX 27.7374 38.995 51.5243 PRESSURE: 2218 -4534.54 -105.861 -71.8451 -105.861 -4588.49 31.0994 -71.8451 31.0994 -4191.62 GPRESSURE: 2218 -4510.38 -103.566 -75.0184 -105.331 -4564.46 36.0152 -77.9446 36.7703 -4169.19 ENERGY: 2218 2571.2354 3610.8875 5572.4204 10.1148 -90339.3722 2127.0645 0.0000 0.0000 0.0000 -76447.6496 0.0000 -76447.6496 -76447.6496 0.0000 -4438.2190 -4414.6789 329585.6008 -4438.2190 -4414.6789 LINE MINIMIZER REDUCING GRADIENT FROM 7037.48 TO 7.03748 PRESSURE: 2219 -4529.29 -107.648 -73.057 -107.648 -4582.73 29.1949 -73.057 29.1949 -4183.13 GPRESSURE: 2219 -4512.18 -104.945 -75.6751 -108.023 -4562.34 32.7814 -76.108 32.6871 -4166.86 ENERGY: 2219 2570.1544 3611.8545 5572.2371 10.0727 -90343.5705 2128.4055 0.0000 0.0000 0.0000 -76450.8463 0.0000 -76450.8463 -76450.8463 0.0000 -4431.7160 -4413.7930 329585.6008 -4431.7160 -4413.7930 PRESSURE: 2220 -4525.86 -109.3 -74.258 -109.3 -4579.03 27.4079 -74.258 27.4079 -4176.33 GPRESSURE: 2220 -4514.07 -106.24 -76.248 -110.625 -4560.53 29.6851 -74.1954 28.736 -4164.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2570.9659 3613.4596 5572.0892 10.0700 -90347.9119 2129.9273 0.0000 0.0000 0.0000 -76451.3999 0.0000 -76451.3999 -76451.3999 0.0000 -4427.0716 -4413.1129 329585.6008 -4427.0716 -4413.1129 PRESSURE: 2221 -4524.51 -112.439 -76.7014 -112.439 -4577.06 23.8994 -76.7014 23.8994 -4167.47 GPRESSURE: 2221 -4518.18 -108.863 -77.2157 -115.808 -4557.13 23.6426 -70.1957 20.9555 -4160.77 ENERGY: 2221 2578.2789 3618.5872 5571.9004 10.1817 -90356.7609 2133.5523 0.0000 0.0000 0.0000 -76444.2605 0.0000 -76444.2605 -76444.2605 0.0000 -4423.0133 -4412.0254 329585.6008 -4423.0133 -4412.0254 LINE MINIMIZER BRACKET: DX 0.000648633 0.00129727 DU -0.553659 7.13942 DUDX -2892.45 1268.72 9661.61 PRESSURE: 2222 -4526.65 -108.825 -73.8955 -108.825 -4579.91 27.944 -73.8955 27.944 -4178.13 GPRESSURE: 2222 -4513.46 -105.864 -76.0787 -109.863 -4561.03 30.6106 -74.7693 29.9129 -4165.31 ENERGY: 2222 2570.5249 3612.9129 5572.1296 10.0667 -90346.5717 2129.4530 0.0000 0.0000 0.0000 -76451.4845 0.0000 -76451.4845 -76451.4845 0.0000 -4428.2334 -4413.2626 329585.6008 -4428.2334 -4413.2626 LINE MINIMIZER BRACKET: DX 0.000454755 0.000193878 DU -0.638217 0.0845581 DUDX -2892.45 23.0095 1268.72 PRESSURE: 2223 -4526.86 -108.703 -73.8154 -108.703 -4580.16 28.0731 -73.8154 28.0731 -4178.6 GPRESSURE: 2223 -4513.31 -105.765 -76.0438 -109.675 -4561.16 30.8301 -74.9082 30.1921 -4165.46 ENERGY: 2223 2570.4460 3612.7929 5572.1396 10.0665 -90346.2675 2129.3441 0.0000 0.0000 0.0000 -76451.4784 0.0000 -76451.4784 -76451.4784 0.0000 -4428.5396 -4413.3090 329585.6008 -4428.5396 -4413.3090 LINE MINIMIZER BRACKET: DX 4.54755e-05 0.000193878 DU -0.00609475 0.0845581 DUDX -268.944 23.0095 1268.72 PRESSURE: 2224 -4526.67 -108.813 -73.8903 -108.813 -4579.93 27.9597 -73.8903 27.9597 -4178.18 GPRESSURE: 2224 -4513.44 -105.854 -76.0777 -109.844 -4561.04 30.6354 -74.7864 29.9442 -4165.32 ENERGY: 2224 2570.5166 3612.9008 5572.1306 10.0667 -90346.5394 2129.4420 0.0000 0.0000 0.0000 -76451.4826 0.0000 -76451.4826 -76451.4826 0.0000 -4428.2614 -4413.2650 329585.6008 -4428.2614 -4413.2650 LINE MINIMIZER BRACKET: DX 4.54755e-06 0.000193878 DU -0.00185446 0.0845581 DUDX -6.20912 23.0095 1268.72 LINE MINIMIZER REDUCING GRADIENT FROM 6304.46 TO 6.30446 PRESSURE: 2225 -4501.02 -111.056 -73.667 -111.056 -4556.01 30.3577 -73.667 30.3577 -4163.75 GPRESSURE: 2225 -4508.1 -107.418 -75.0452 -111.667 -4556.66 30.4174 -73.0344 29.6953 -4163.5 ENERGY: 2225 2565.4391 3612.1638 5571.9837 9.9654 -90344.6632 2130.5875 0.0000 0.0000 0.0000 -76454.5236 0.0000 -76454.5236 -76454.5236 0.0000 -4406.9277 -4409.4202 329585.6008 -4406.9277 -4409.4202 PRESSURE: 2226 -4476.93 -113.245 -73.4769 -113.245 -4533.87 32.7742 -73.4769 32.7742 -4150.51 GPRESSURE: 2226 -4502.8 -108.967 -74.006 -113.479 -4552.48 30.2436 -71.2724 29.4807 -4161.54 ENERGY: 2226 2562.1125 3612.0496 5571.8710 9.9037 -90342.7824 2131.8967 0.0000 0.0000 0.0000 -76454.9488 0.0000 -76454.9488 -76454.9488 0.0000 -4387.1058 -4405.6029 329585.6008 -4387.1058 -4405.6029 PRESSURE: 2227 -4433.39 -117.563 -73.1359 -117.563 -4494.89 37.6952 -73.1359 37.6952 -4128.65 GPRESSURE: 2227 -4492.26 -112.187 -71.8556 -117.169 -4544.63 30.0405 -67.6374 29.2281 -4158.22 ENERGY: 2227 2560.7247 3613.6913 5571.7488 9.9001 -90339.3062 2135.0434 0.0000 0.0000 0.0000 -76448.1980 0.0000 -76448.1980 -76448.1980 0.0000 -4352.3098 -4398.3730 329585.6008 -4352.3098 -4398.3730 LINE MINIMIZER BRACKET: DX 0.00067709 0.00135418 DU -0.425212 6.75083 DUDX -2581.67 1155.33 8694.14 PRESSURE: 2228 -4484.57 -112.506 -73.5407 -112.506 -4540.82 31.9633 -73.5407 31.9633 -4154.65 GPRESSURE: 2228 -4504.52 -108.431 -74.351 -112.861 -4553.78 30.2737 -71.85 29.5201 -4162.16 ENERGY: 2228 2562.9983 3612.0184 5571.9038 9.9193 -90343.3792 2131.4542 0.0000 0.0000 0.0000 -76455.0853 0.0000 -76455.0853 -76455.0853 0.0000 -4393.3465 -4406.8211 329585.6008 -4393.3465 -4406.8211 LINE MINIMIZER BRACKET: DX 0.000457763 0.000219327 DU -0.561684 0.136472 DUDX -2581.67 -56.8544 1155.33 PRESSURE: 2229 -4483.8 -112.584 -73.5429 -112.584 -4540.09 32.0467 -73.5429 32.0467 -4154.23 GPRESSURE: 2229 -4504.35 -108.489 -74.3252 -112.926 -4553.63 30.2733 -71.8001 29.5184 -4162.1 ENERGY: 2229 2562.9014 3612.0186 5571.9003 9.9176 -90343.3149 2131.4976 0.0000 0.0000 0.0000 -76455.0794 0.0000 -76455.0794 -76455.0794 0.0000 -4392.7099 -4406.6935 329585.6008 -4392.7099 -4406.6935 LINE MINIMIZER BRACKET: DX 0.000457763 2.19327e-05 DU -0.561684 0.00590121 DUDX -2581.67 -56.8544 64.2126 PRESSURE: 2230 -4484.49 -112.516 -73.5437 -112.516 -4540.74 31.9715 -73.5437 31.9715 -4154.61 GPRESSURE: 2230 -4504.5 -108.439 -74.3516 -112.87 -4553.76 30.2732 -71.8477 29.5197 -4162.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2562.9885 3612.0184 5571.9034 9.9191 -90343.3711 2131.4585 0.0000 0.0000 0.0000 -76455.0831 0.0000 -76455.0831 -76455.0831 0.0000 -4393.2808 -4406.8064 329585.6008 -4393.2808 -4406.8064 LINE MINIMIZER BRACKET: DX 0.000457763 2.19327e-06 DU -0.561684 0.0022202 DUDX -2581.67 -56.8544 -44.7545 PRESSURE: 2231 -4484.57 -112.506 -73.5407 -112.506 -4540.82 31.9633 -73.5407 31.9633 -4154.65 GPRESSURE: 2231 -4504.52 -108.431 -74.351 -112.861 -4553.78 30.2737 -71.85 29.5201 -4162.16 ENERGY: 2231 2562.9983 3612.0184 5571.9038 9.9193 -90343.3792 2131.4542 0.0000 0.0000 0.0000 -76455.0853 0.0000 -76455.0853 -76455.0853 0.0000 -4393.3465 -4406.8211 329585.6008 -4393.3465 -4406.8211 LINE MINIMIZER REDUCING GRADIENT FROM 6422.25 TO 6.42225 PRESSURE: 2232 -4481.35 -110.918 -73.7716 -110.918 -4535.93 30.4373 -73.7716 30.4373 -4148.3 GPRESSURE: 2232 -4504.11 -106.587 -75.7362 -110.968 -4555.45 29.5097 -73.081 27.5425 -4157.12 ENERGY: 2232 2562.1951 3612.0570 5571.7670 9.8356 -90346.3392 2132.5599 0.0000 0.0000 0.0000 -76457.9247 0.0000 -76457.9247 -76457.9247 0.0000 -4388.5261 -4405.5615 329585.6008 -4388.5261 -4405.5615 PRESSURE: 2233 -4479.74 -109.158 -74.0069 -109.158 -4532.83 28.9961 -74.0069 28.9961 -4143.58 GPRESSURE: 2233 -4503.8 -104.632 -77.0723 -108.968 -4557.35 28.855 -74.252 25.6729 -4152.39 ENERGY: 2233 2563.2928 3612.7340 5571.6654 9.7907 -90349.4179 2133.8375 0.0000 0.0000 0.0000 -76458.0975 0.0000 -76458.0975 -76458.0975 0.0000 -4385.3814 -4404.5101 329585.6008 -4385.3814 -4404.5101 PRESSURE: 2234 -4481.6 -105.497 -74.7391 -105.497 -4531.95 25.9954 -74.7391 25.9954 -4138.74 GPRESSURE: 2234 -4503.72 -100.8 -79.8452 -105.032 -4561.71 27.4955 -76.6987 21.8577 -4143.58 ENERGY: 2234 2571.2097 3616.0057 5571.5650 9.8186 -90355.9474 2136.9529 0.0000 0.0000 0.0000 -76450.3956 0.0000 -76450.3956 -76450.3956 0.0000 -4384.0964 -4403.0027 329585.6008 -4384.0964 -4403.0027 LINE MINIMIZER BRACKET: DX 0.00066256 0.00132512 DU -0.172818 7.70193 DUDX -2362.79 1715.76 9951.01 PRESSURE: 2235 -4480.2 -109.945 -73.8765 -109.945 -4533.97 29.605 -73.8765 29.605 -4145.46 GPRESSURE: 2235 -4503.88 -105.497 -76.4694 -109.852 -4556.52 29.1202 -73.722 26.4641 -4154.43 ENERGY: 2235 2562.5827 3612.3617 5571.7052 9.8054 -90348.0664 2133.2612 0.0000 0.0000 0.0000 -76458.3502 0.0000 -76458.3502 -76458.3502 0.0000 -4386.5403 -4404.9406 329585.6008 -4386.5403 -4404.9406 LINE MINIMIZER BRACKET: DX 0.000374996 0.000287564 DU -0.425488 0.25267 DUDX -2362.79 -57.0716 1715.76 PRESSURE: 2236 -4480.15 -109.869 -73.889 -109.869 -4533.83 29.5523 -73.889 29.5523 -4145.25 GPRESSURE: 2236 -4503.88 -105.411 -76.5295 -109.768 -4556.59 29.1015 -73.7746 26.393 -4154.22 ENERGY: 2236 2562.6376 3612.3935 5571.7009 9.8036 -90348.1994 2133.3173 0.0000 0.0000 0.0000 -76458.3465 0.0000 -76458.3465 -76458.3465 0.0000 -4386.4089 -4404.8949 329585.6008 -4386.4089 -4404.8949 LINE MINIMIZER BRACKET: DX 0.000374996 2.87564e-05 DU -0.425488 0.00367396 DUDX -2362.79 -57.0716 120.007 PRESSURE: 2237 -4480.19 -109.933 -73.8763 -109.933 -4533.94 29.5956 -73.8763 29.5956 -4145.43 GPRESSURE: 2237 -4503.87 -105.484 -76.4764 -109.839 -4556.52 29.116 -73.728 26.4521 -4154.4 ENERGY: 2237 2562.5910 3612.3666 5571.7045 9.8051 -90348.0846 2133.2698 0.0000 0.0000 0.0000 -76458.3476 0.0000 -76458.3476 -76458.3476 0.0000 -4386.5170 -4404.9307 329585.6008 -4386.5170 -4404.9307 LINE MINIMIZER BRACKET: DX 0.000374996 4.4396e-06 DU -0.425488 0.00256817 DUDX -2362.79 -57.0716 -29.7425 PRESSURE: 2238 -4480.2 -109.945 -73.8765 -109.945 -4533.97 29.605 -73.8765 29.605 -4145.46 GPRESSURE: 2238 -4503.88 -105.497 -76.4694 -109.852 -4556.52 29.1202 -73.722 26.4641 -4154.43 ENERGY: 2238 2562.5827 3612.3617 5571.7052 9.8054 -90348.0664 2133.2612 0.0000 0.0000 0.0000 -76458.3502 0.0000 -76458.3502 -76458.3502 0.0000 -4386.5403 -4404.9406 329585.6008 -4386.5403 -4404.9406 LINE MINIMIZER REDUCING GRADIENT FROM 6966.76 TO 6.96676 PRESSURE: 2239 -4494.08 -109.32 -72.1165 -109.32 -4541.1 26.5795 -72.1165 26.5795 -4155.03 GPRESSURE: 2239 -4502.98 -106.35 -76.4615 -110.598 -4551.43 28.6949 -72.998 24.2775 -4151.41 ENERGY: 2239 2565.8315 3613.3362 5571.5782 9.8321 -90356.3807 2134.3379 0.0000 0.0000 0.0000 -76461.4647 0.0000 -76461.4647 -76461.4647 0.0000 -4396.7368 -4401.9394 329585.6008 -4396.7368 -4401.9394 PRESSURE: 2240 -4509.72 -108.663 -70.3961 -108.663 -4550.18 23.5348 -70.3961 23.5348 -4166.33 GPRESSURE: 2240 -4502.19 -107.259 -76.4151 -111.389 -4546.58 28.2903 -72.2307 22.1023 -4148.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2570.7672 3614.9061 5571.4861 9.8966 -90364.8823 2135.6133 0.0000 0.0000 0.0000 -76462.2131 0.0000 -76462.2131 -76462.2131 0.0000 -4408.7448 -4399.1534 329585.6008 -4408.7448 -4399.1534 PRESSURE: 2241 -4545.82 -107.078 -67.3306 -107.078 -4573.79 17.2713 -67.3306 17.2713 -4193.36 GPRESSURE: 2241 -4500.47 -109.089 -76.4794 -112.965 -4537.17 27.4568 -70.8227 17.713 -4143.35 ENERGY: 2241 2585.7227 3619.8329 5571.4061 10.1380 -90382.0350 2138.8159 0.0000 0.0000 0.0000 -76456.1193 0.0000 -76456.1193 -76456.1193 0.0000 -4437.6573 -4393.6637 329585.6008 -4437.6573 -4393.6637 LINE MINIMIZER BRACKET: DX 0.000628612 0.00125722 DU -0.748308 6.09376 DUDX -3078.14 834.782 8763.67 PRESSURE: 2242 -4506.33 -108.815 -70.7002 -108.815 -4548.11 24.1544 -70.7002 24.1544 -4163.85 GPRESSURE: 2242 -4502.32 -107.08 -76.3793 -111.236 -4547.52 28.3618 -72.3438 22.5398 -4149.22 ENERGY: 2242 2569.6117 3614.5339 5571.5022 9.8803 -90363.0937 2135.3335 0.0000 0.0000 0.0000 -76462.2321 0.0000 -76462.2321 -76462.2321 0.0000 -4406.0975 -4399.6853 329585.6008 -4406.0975 -4399.6853 LINE MINIMIZER BRACKET: DX 0.000499056 0.000129557 DU -0.767368 0.0190606 DUDX -3078.14 25.7834 834.782 PRESSURE: 2243 -4505.05 -108.856 -70.8269 -108.856 -4547.36 24.3949 -70.8269 24.3949 -4162.93 GPRESSURE: 2243 -4502.38 -106.996 -76.3755 -111.162 -4547.9 28.3922 -72.3963 22.7097 -4149.44 ENERGY: 2243 2569.1858 3614.3972 5571.5088 9.8744 -90362.4202 2135.2281 0.0000 0.0000 0.0000 -76462.2258 0.0000 -76462.2258 -76462.2258 0.0000 -4405.1140 -4399.9085 329585.6008 -4405.1140 -4399.9085 LINE MINIMIZER BRACKET: DX 4.99056e-05 0.000129557 DU -0.0062827 0.0190606 DUDX -285.387 25.7834 834.782 PRESSURE: 2244 -4506.2 -108.818 -70.7146 -108.818 -4548.04 24.1756 -70.7146 24.1756 -4163.76 GPRESSURE: 2244 -4502.32 -107.071 -76.3803 -111.228 -4547.56 28.3619 -72.351 22.5543 -4149.24 ENERGY: 2244 2569.5686 3614.5200 5571.5029 9.8797 -90363.0257 2135.3229 0.0000 0.0000 0.0000 -76462.2316 0.0000 -76462.2316 -76462.2316 0.0000 -4405.9980 -4399.7070 329585.6008 -4405.9980 -4399.7070 LINE MINIMIZER BRACKET: DX 4.99056e-06 0.000129557 DU -0.000553233 0.0190606 DUDX -5.30309 25.7834 834.782 LINE MINIMIZER REDUCING GRADIENT FROM 6128.16 TO 6.12816 PRESSURE: 2245 -4507.95 -111.804 -72.5406 -111.804 -4557.7 25.0258 -72.5406 25.0258 -4170.57 GPRESSURE: 2245 -4499.46 -111.465 -77.295 -115.185 -4552.56 30.3768 -73.067 24.1249 -4154.16 ENERGY: 2245 2569.7491 3613.6794 5571.4649 9.9639 -90366.5875 2136.4599 0.0000 0.0000 0.0000 -76465.2703 0.0000 -76465.2703 -76465.2703 0.0000 -4412.0739 -4402.0617 329585.6008 -4412.0739 -4402.0617 PRESSURE: 2246 -4511.23 -114.756 -74.4507 -114.756 -4568.95 25.995 -74.4507 25.995 -4178.68 GPRESSURE: 2246 -4496.66 -115.905 -78.2264 -119.178 -4557.65 32.5302 -73.7901 25.8359 -4159.07 ENERGY: 2246 2571.2913 3613.3495 5571.4543 10.0739 -90370.2291 2137.7841 0.0000 0.0000 0.0000 -76466.2760 0.0000 -76466.2760 -76466.2760 0.0000 -4419.6176 -4404.4620 329585.6008 -4419.6176 -4404.4620 PRESSURE: 2247 -4521.93 -120.426 -78.4106 -120.426 -4596.22 27.7736 -78.4106 27.7736 -4199.06 GPRESSURE: 2247 -4490.84 -124.829 -80.0208 -127.142 -4568.04 36.7568 -75.1779 29.2014 -4169.15 ENERGY: 2247 2578.4788 3614.2228 5571.5154 10.3717 -90377.7606 2141.0439 0.0000 0.0000 0.0000 -76462.1280 0.0000 -76462.1280 -76462.1280 0.0000 -4439.0724 -4409.3457 329585.6008 -4439.0724 -4409.3457 LINE MINIMIZER BRACKET: DX 0.000660111 0.00132022 DU -1.00572 4.14806 DUDX -3080.35 -11.3443 6213.43 PRESSURE: 2248 -4512.06 -115.329 -74.8301 -115.329 -4571.36 26.1664 -74.8301 26.1664 -4180.49 GPRESSURE: 2248 -4496.11 -116.787 -78.401 -119.966 -4558.64 32.9431 -73.9232 26.1624 -4160.09 ENERGY: 2248 2571.7635 3613.3448 5571.4554 10.0990 -90370.9689 2138.0724 0.0000 0.0000 0.0000 -76466.2338 0.0000 -76466.2338 -76466.2338 0.0000 -4421.3038 -4404.9475 329585.6008 -4421.3038 -4404.9475 LINE MINIMIZER BRACKET: DX 0.000660111 0.000132022 DU -1.00572 0.0422292 DUDX -3080.35 -11.3443 605.598 PRESSURE: 2249 -4511.31 -114.818 -74.4968 -114.818 -4569.17 26.0096 -74.4968 26.0096 -4178.84 GPRESSURE: 2249 -4496.61 -115.999 -78.2525 -119.262 -4557.74 32.5686 -73.8113 25.8654 -4159.16 ENERGY: 2249 2571.3361 3613.3481 5571.4544 10.0763 -90370.2953 2137.8126 0.0000 0.0000 0.0000 -76466.2679 0.0000 -76466.2679 -76466.2679 0.0000 -4419.7747 -4404.5018 329585.6008 -4419.7747 -4404.5018 LINE MINIMIZER BRACKET: DX 0.000660111 1.32022e-05 DU -1.00572 0.00808348 DUDX -3080.35 -11.3443 50.3473 PRESSURE: 2250 -4511.24 -114.762 -74.4544 -114.762 -4568.97 25.9923 -74.4544 25.9923 -4178.7 GPRESSURE: 2250 -4496.67 -115.915 -78.228 -119.186 -4557.66 32.5297 -73.7915 25.8345 -4159.09 TIMING: 2250 CPU: 23.2902, 0.00998878/step Wall: 23.2902, 0.00998878/step, 0.00485566 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250 2571.2958 3613.3493 5571.4543 10.0741 -90370.2399 2137.7869 0.0000 0.0000 0.0000 -76466.2794 0.0000 -76466.2794 -76466.2794 0.0000 -4419.6382 -4404.4709 329585.6008 -4419.6382 -4404.4709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 1.32022e-06 1.1882e-05 DU -0.00342369 0.0115072 DUDX -11.3443 -5.20645 50.3473 LINE MINIMIZER REDUCING GRADIENT FROM 6650.34 TO 6.65034 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 0.013 seconds, 3700.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -4504 -112.257 -73.4592 -112.257 -4557.41 24.3379 -73.4592 24.3379 -4163.5 GPRESSURE: 2251 -4495.56 -112.715 -75.952 -116.098 -4554.94 30.0368 -72.9287 23.5396 -4154.48 ENERGY: 2251 2567.8286 3611.4580 5571.4008 10.1086 -90368.9705 2138.8858 0.0000 0.0000 0.0000 -76469.2887 0.0000 -76469.2887 -76469.2887 0.0000 -4408.3048 -4401.6600 329585.6008 -4408.3048 -4401.6600 PRESSURE: 2252 -4498.25 -109.644 -72.5007 -109.644 -4547.4 22.7524 -72.5007 22.7524 -4149.81 GPRESSURE: 2252 -4494.39 -109.508 -73.6308 -112.996 -4552.15 27.6281 -72.0084 21.3337 -4150.01 ENERGY: 2252 2565.9736 3610.1009 5571.3709 10.1691 -90367.7302 2140.1945 0.0000 0.0000 0.0000 -76469.9213 0.0000 -76469.9213 -76469.9213 0.0000 -4398.4861 -4398.8485 329585.6008 -4398.4861 -4398.8485 PRESSURE: 2253 -4491.44 -104.121 -70.5743 -104.121 -4532.86 19.6391 -70.5743 19.6391 -4126.9 GPRESSURE: 2253 -4492.1 -103.145 -68.7578 -106.799 -4547.17 22.9263 -69.9182 17.0505 -4141.36 ENERGY: 2253 2567.1146 3608.9887 5571.3819 10.3681 -90365.6701 2143.5009 0.0000 0.0000 0.0000 -76464.3159 0.0000 -76464.3159 -76464.3159 0.0000 -4383.7309 -4393.5421 329585.6008 -4383.7309 -4393.5421 LINE MINIMIZER BRACKET: DX 0.000624436 0.00124887 DU -0.632568 5.60533 DUDX -2973.99 726.183 8226.16 PRESSURE: 2254 -4499.31 -110.238 -72.657 -110.238 -4549.31 23.1156 -72.657 23.1156 -4152.51 GPRESSURE: 2254 -4494.62 -110.215 -74.0786 -113.683 -4552.68 28.1629 -72.1659 21.8246 -4150.9 ENERGY: 2254 2566.2276 3610.3401 5571.3752 10.1543 -90367.9551 2139.9033 0.0000 0.0000 0.0000 -76469.9546 0.0000 -76469.9546 -76469.9546 0.0000 -4400.3742 -4399.3989 329585.6008 -4400.3742 -4399.3989 LINE MINIMIZER BRACKET: DX 0.000494074 0.000130363 DU -0.665908 0.0333399 DUDX -2973.99 -48.4206 726.183 PRESSURE: 2255 -4499.2 -110.172 -72.646 -110.172 -4549.13 23.0876 -72.646 23.0876 -4152.26 GPRESSURE: 2255 -4494.6 -110.138 -74.0384 -113.608 -4552.64 28.118 -72.1545 21.7839 -4150.83 ENERGY: 2255 2566.1990 3610.3151 5571.3747 10.1557 -90367.9459 2139.9320 0.0000 0.0000 0.0000 -76469.9693 0.0000 -76469.9693 -76469.9693 0.0000 -4400.1981 -4399.3598 329585.6008 -4400.1981 -4399.3598 LINE MINIMIZER BRACKET: DX 1.30363e-05 0.000117326 DU -0.0147371 0.048077 DUDX -48.4206 28.9409 726.183 PRESSURE: 2256 -4499.22 -110.183 -72.6461 -110.183 -4549.15 23.0918 -72.6461 23.0918 -4152.28 GPRESSURE: 2256 -4494.61 -110.15 -74.0416 -113.62 -4552.65 28.1241 -72.1547 21.7893 -4150.84 ENERGY: 2256 2566.2018 3610.3176 5571.3748 10.1556 -90367.9481 2139.9291 0.0000 0.0000 0.0000 -76469.9692 0.0000 -76469.9692 -76469.9692 0.0000 -4400.2172 -4399.3652 329585.6008 -4400.2172 -4399.3652 LINE MINIMIZER BRACKET: DX 1.30363e-06 0.000117326 DU -0.000184337 0.048077 DUDX 21.1965 28.9409 726.183 PRESSURE: 2257 -4499.2 -110.172 -72.646 -110.172 -4549.13 23.0876 -72.646 23.0876 -4152.26 GPRESSURE: 2257 -4494.6 -110.138 -74.0384 -113.608 -4552.64 28.1179 -72.1545 21.7839 -4150.83 ENERGY: 2257 2566.1990 3610.3151 5571.3747 10.1557 -90367.9459 2139.9320 0.0000 0.0000 0.0000 -76469.9694 0.0000 -76469.9694 -76469.9694 0.0000 -4400.1981 -4399.3598 329585.6008 -4400.1981 -4399.3598 LINE MINIMIZER REDUCING GRADIENT FROM 7050.04 TO 7.05004 PRESSURE: 2258 -4499.46 -111.307 -71.251 -111.307 -4548.46 26.2236 -71.251 26.2236 -4158.78 GPRESSURE: 2258 -4494.76 -110.14 -72.7276 -113.648 -4553.24 29.9537 -70.9884 24.1248 -4159.02 ENERGY: 2258 2564.9177 3609.6757 5571.2742 10.1635 -90370.4209 2141.5533 0.0000 0.0000 0.0000 -76472.8365 0.0000 -76472.8365 -76472.8365 0.0000 -4402.2326 -4402.3392 329585.6008 -4402.2326 -4402.3392 PRESSURE: 2259 -4501.47 -112.44 -69.9043 -112.44 -4549.78 29.3086 -69.9043 29.3086 -4167.09 GPRESSURE: 2259 -4495.02 -110.234 -71.3953 -113.779 -4554.12 31.762 -69.7888 26.4338 -4167.5 ENERGY: 2259 2565.4618 3609.6517 5571.2061 10.2071 -90373.0862 2143.3883 0.0000 0.0000 0.0000 -76473.1712 0.0000 -76473.1712 -76473.1712 0.0000 -4406.1148 -4405.5469 329585.6008 -4406.1148 -4405.5469 PRESSURE: 2260 -4510.39 -114.351 -67.4878 -114.351 -4558.03 35.5398 -67.4878 35.5398 -4188.89 GPRESSURE: 2260 -4495.58 -110.396 -68.834 -113.975 -4556.35 35.5102 -67.4859 31.199 -4185.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2572.0487 3611.4515 5571.1673 10.4000 -90378.7587 2147.7593 0.0000 0.0000 0.0000 -76465.9319 0.0000 -76465.9319 -76465.9319 0.0000 -4419.1017 -4412.3319 329585.6008 -4419.1017 -4412.3319 LINE MINIMIZER BRACKET: DX 0.00059963 0.00119926 DU -0.33468 7.23934 DUDX -2698.12 1682.91 10563.8 PRESSURE: 2261 -4500.5 -112.03 -70.3897 -112.03 -4549.01 28.1305 -70.3897 28.1305 -4163.75 GPRESSURE: 2261 -4494.9 -110.204 -71.8818 -113.734 -4553.72 31.0594 -70.228 25.546 -4164.26 ENERGY: 2261 2565.0432 3609.5886 5571.2279 10.1866 -90372.0440 2142.6734 0.0000 0.0000 0.0000 -76473.3244 0.0000 -76473.3244 -76473.3244 0.0000 -4404.4187 -4404.2940 329585.6008 -4404.4187 -4404.2940 LINE MINIMIZER BRACKET: DX 0.000374485 0.000225145 DU -0.487909 0.153229 DUDX -2698.12 33.9735 1682.91 PRESSURE: 2262 -4500.41 -111.96 -70.4748 -111.96 -4548.92 27.9324 -70.4748 27.9324 -4163.22 GPRESSURE: 2262 -4494.92 -110.196 -71.9667 -113.726 -4553.67 30.9404 -70.3041 25.3956 -4163.73 ENERGY: 2262 2564.9986 3609.5865 5571.2319 10.1836 -90371.8889 2142.5575 0.0000 0.0000 0.0000 -76473.3308 0.0000 -76473.3308 -76473.3308 0.0000 -4404.1802 -4404.1068 329585.6008 -4404.1802 -4404.1068 LINE MINIMIZER BRACKET: DX 0.000337037 3.74485e-05 DU -0.49427 0.00636055 DUDX -2698.12 -239.765 33.9735 PRESSURE: 2263 -4500.43 -111.979 -70.4445 -111.979 -4548.95 27.9877 -70.4445 27.9877 -4163.39 GPRESSURE: 2263 -4494.91 -110.196 -71.9364 -113.726 -4553.68 30.9722 -70.2763 25.4369 -4163.91 ENERGY: 2263 2565.0109 3609.5868 5571.2307 10.1845 -90371.9375 2142.5913 0.0000 0.0000 0.0000 -76473.3332 0.0000 -76473.3332 -76473.3332 0.0000 -4404.2531 -4404.1653 329585.6008 -4404.2531 -4404.1653 LINE MINIMIZER BRACKET: DX 1.09602e-05 2.64884e-05 DU -0.00242979 0.00879034 DUDX -239.765 -159.606 33.9735 PRESSURE: 2264 -4500.45 -111.984 -70.4281 -111.984 -4548.95 28.0135 -70.4281 28.0135 -4163.45 GPRESSURE: 2264 -4494.92 -110.193 -71.92 -113.724 -4553.68 30.989 -70.2607 25.4571 -4163.97 ENERGY: 2264 2565.0159 3609.5870 5571.2302 10.1848 -90371.9580 2142.6046 0.0000 0.0000 0.0000 -76473.3354 0.0000 -76473.3354 -76473.3354 0.0000 -4404.2836 -4404.1899 329585.6008 -4404.2836 -4404.1899 LINE MINIMIZER BRACKET: DX 4.30115e-06 2.21872e-05 DU -0.00217818 0.0109685 DUDX -159.606 -128.163 33.9735 PRESSURE: 2265 -4500.45 -111.993 -70.4239 -111.993 -4548.95 28.0259 -70.4239 28.0259 -4163.48 GPRESSURE: 2265 -4494.91 -110.199 -71.9159 -113.73 -4553.69 30.9964 -70.2571 25.4661 -4164 ENERGY: 2265 2565.0186 3609.5871 5571.2300 10.1850 -90371.9667 2142.6117 0.0000 0.0000 0.0000 -76473.3343 0.0000 -76473.3343 -76473.3343 0.0000 -4404.2972 -4404.2006 329585.6008 -4404.2972 -4404.2006 LINE MINIMIZER BRACKET: DX 4.30115e-06 2.2839e-06 DU -0.00217818 0.0011012 DUDX -159.606 -128.163 -111.494 PRESSURE: 2266 -4500.45 -111.984 -70.4281 -111.984 -4548.95 28.0135 -70.4281 28.0135 -4163.45 GPRESSURE: 2266 -4494.92 -110.193 -71.92 -113.724 -4553.68 30.9889 -70.2607 25.4571 -4163.97 ENERGY: 2266 2565.0159 3609.5870 5571.2302 10.1848 -90371.9580 2142.6046 0.0000 0.0000 0.0000 -76473.3354 0.0000 -76473.3354 -76473.3354 0.0000 -4404.2836 -4404.1899 329585.6008 -4404.2836 -4404.1899 LINE MINIMIZER REDUCING GRADIENT FROM 6226.81 TO 6.22681 PRESSURE: 2267 -4503.94 -111.103 -71.552 -111.103 -4559.39 27.161 -71.552 27.161 -4172.67 GPRESSURE: 2267 -4491.05 -108.667 -74.125 -112.111 -4552.7 31.1725 -71.2087 25.443 -4166.33 ENERGY: 2267 2568.1936 3610.4667 5571.0518 10.1202 -90380.3822 2144.2453 0.0000 0.0000 0.0000 -76476.3047 0.0000 -76476.3047 -76476.3047 0.0000 -4411.9988 -4403.3613 329585.6008 -4411.9988 -4403.3613 PRESSURE: 2268 -4508.92 -110.183 -72.8255 -110.183 -4571.44 26.3164 -72.8255 26.3164 -4183.36 GPRESSURE: 2268 -4487.24 -107.216 -76.4088 -110.568 -4551.82 31.3597 -72.2248 25.4272 -4168.83 ENERGY: 2268 2572.7843 3611.8532 5570.9062 10.0903 -90388.9103 2146.0633 0.0000 0.0000 0.0000 -76477.2130 0.0000 -76477.2130 -76477.2130 0.0000 -4421.2385 -4402.6289 329585.6008 -4421.2385 -4402.6289 PRESSURE: 2269 -4523.18 -108.079 -75.6659 -108.079 -4600.14 24.6046 -75.6659 24.6046 -4208.85 GPRESSURE: 2269 -4479.63 -104.396 -81.0714 -107.548 -4550.03 31.666 -74.3297 25.3559 -4173.93 ENERGY: 2269 2586.2237 3616.1434 5570.7132 10.1339 -90406.1087 2150.2755 0.0000 0.0000 0.0000 -76472.6190 0.0000 -76472.6190 -76472.6190 0.0000 -4444.0577 -4401.1950 329585.6008 -4444.0577 -4401.1950 LINE MINIMIZER BRACKET: DX 0.000637965 0.00127593 DU -0.908298 4.59402 DUDX -2976.69 293.515 6914.57 PRESSURE: 2270 -4508.35 -110.297 -72.687 -110.297 -4570.16 26.3803 -72.687 26.3803 -4182.21 GPRESSURE: 2270 -4487.62 -107.378 -76.1737 -110.737 -4551.9 31.3214 -72.1159 25.4078 -4168.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2572.2616 3611.6917 5570.9193 10.0917 -90388.0468 2145.8732 0.0000 0.0000 0.0000 -76477.2093 0.0000 -76477.2093 -76477.2093 0.0000 -4420.2390 -4402.6907 329585.6008 -4420.2390 -4402.6907 LINE MINIMIZER BRACKET: DX 6.37965e-05 0.00127593 DU -0.0036972 4.59402 DUDX -34.592 293.515 6914.57 PRESSURE: 2271 -4508.66 -110.229 -72.765 -110.229 -4570.92 26.3617 -72.765 26.3617 -4182.89 GPRESSURE: 2271 -4487.38 -107.281 -76.3085 -110.636 -4551.86 31.3615 -72.1776 25.4384 -4168.72 ENERGY: 2271 2572.5643 3611.7851 5570.9116 10.0908 -90388.5516 2145.9837 0.0000 0.0000 0.0000 -76477.2159 0.0000 -76477.2159 -76477.2159 0.0000 -4420.8216 -4402.6567 329585.6008 -4420.8216 -4402.6567 LINE MINIMIZER BRACKET: DX 3.71579e-05 2.66386e-05 DU -0.00663192 0.00293472 DUDX -34.592 156.478 293.515 PRESSURE: 2272 -4508.58 -110.243 -72.7498 -110.243 -4570.75 26.3716 -72.7498 26.3716 -4182.72 GPRESSURE: 2272 -4487.44 -107.302 -76.2798 -110.658 -4551.88 31.3576 -72.1661 25.4374 -4168.68 ENERGY: 2272 2572.4932 3611.7632 5570.9134 10.0910 -90388.4325 2145.9578 0.0000 0.0000 0.0000 -76477.2139 0.0000 -76477.2139 -76477.2139 0.0000 -4420.6837 -4402.6634 329585.6008 -4420.6837 -4402.6634 LINE MINIMIZER BRACKET: DX 8.67932e-06 2.66386e-05 DU -0.00205673 0.00293472 DUDX 111.856 156.478 293.515 PRESSURE: 2273 -4508.66 -110.229 -72.765 -110.229 -4570.92 26.3617 -72.765 26.3617 -4182.89 GPRESSURE: 2273 -4487.38 -107.281 -76.3085 -110.636 -4551.86 31.3615 -72.1776 25.4384 -4168.72 ENERGY: 2273 2572.5643 3611.7851 5570.9116 10.0908 -90388.5515 2145.9837 0.0000 0.0000 0.0000 -76477.2159 0.0000 -76477.2159 -76477.2159 0.0000 -4420.8216 -4402.6567 329585.6008 -4420.8216 -4402.6567 LINE MINIMIZER REDUCING GRADIENT FROM 6180.38 TO 6.18038 PRESSURE: 2274 -4505.3 -110.032 -73.1533 -110.032 -4568.87 24.0755 -73.1533 24.0755 -4177.4 GPRESSURE: 2274 -4488.37 -107.773 -76.1662 -110.18 -4550.42 29.4678 -72.2827 23.5555 -4162.46 ENERGY: 2274 2572.5234 3612.3085 5570.6785 10.0450 -90392.8532 2147.1670 0.0000 0.0000 0.0000 -76480.1308 0.0000 -76480.1308 -76480.1308 0.0000 -4417.1862 -4400.4152 329585.6008 -4417.1862 -4400.4152 PRESSURE: 2275 -4503.2 -109.764 -73.7839 -109.764 -4568.56 21.8029 -73.7839 21.8029 -4173.08 GPRESSURE: 2275 -4489.21 -108.299 -76.1797 -109.746 -4549.19 27.5749 -72.5423 21.6819 -4156.04 ENERGY: 2275 2573.7793 3613.2828 5570.4700 10.0241 -90397.1519 2148.5305 0.0000 0.0000 0.0000 -76481.0652 0.0000 -76481.0652 -76481.0652 0.0000 -4414.9487 -4398.1452 329585.6008 -4414.9487 -4398.1452 PRESSURE: 2276 -4503.52 -108.842 -75.2177 -108.842 -4572.63 17.3923 -75.2177 17.3923 -4168.73 GPRESSURE: 2276 -4491.11 -109.288 -76.1819 -108.804 -4546.76 23.8955 -73.0181 18.072 -4143.49 ENERGY: 2276 2580.1935 3616.5839 5570.1267 10.0560 -90406.0233 2151.8464 0.0000 0.0000 0.0000 -76477.2169 0.0000 -76477.2169 -76477.2169 0.0000 -4414.9592 -4393.7842 329585.6008 -4414.9592 -4393.7842 LINE MINIMIZER BRACKET: DX 0.000617613 0.00123523 DU -0.934447 3.84837 DUDX -3123.49 -45.8998 6197.5 PRESSURE: 2277 -4503 -109.658 -73.9023 -109.658 -4568.68 21.342 -73.9023 21.342 -4172.36 GPRESSURE: 2277 -4489.41 -108.364 -76.1652 -109.618 -4548.93 27.1909 -72.5771 21.3031 -4154.75 ENERGY: 2277 2574.1862 3613.5318 5570.4312 10.0228 -90398.0198 2148.8258 0.0000 0.0000 0.0000 -76481.0219 0.0000 -76481.0219 -76481.0219 0.0000 -4414.6782 -4397.6962 329585.6008 -4414.6782 -4397.6962 LINE MINIMIZER BRACKET: DX 0.000617613 0.000123523 DU -0.934447 0.0433067 DUDX -3123.49 -45.8998 572.867 PRESSURE: 2278 -4503.17 -109.751 -73.7947 -109.751 -4568.56 21.7459 -73.7947 21.7459 -4172.99 GPRESSURE: 2278 -4489.21 -108.303 -76.1778 -109.73 -4549.15 27.5254 -72.5445 21.6339 -4155.9 ENERGY: 2278 2573.8176 3613.3069 5570.4661 10.0239 -90397.2273 2148.5596 0.0000 0.0000 0.0000 -76481.0531 0.0000 -76481.0531 -76481.0531 0.0000 -4414.9059 -4398.0868 329585.6008 -4414.9059 -4398.0868 LINE MINIMIZER BRACKET: DX 0.000617613 1.23523e-05 DU -0.934447 0.0121249 DUDX -3123.49 -45.8998 15.8715 PRESSURE: 2279 -4503.19 -109.764 -73.7901 -109.764 -4568.56 21.7975 -73.7901 21.7975 -4173.07 GPRESSURE: 2279 -4489.2 -108.301 -76.1848 -109.745 -4549.18 27.5704 -72.5477 21.6774 -4156.03 ENERGY: 2279 2573.7831 3613.2852 5570.4696 10.0240 -90397.1567 2148.5334 0.0000 0.0000 0.0000 -76481.0613 0.0000 -76481.0613 -76481.0613 0.0000 -4414.9412 -4398.1363 329585.6008 -4414.9412 -4398.1363 LINE MINIMIZER BRACKET: DX 0.000617613 1.23523e-06 DU -0.934447 0.00390738 DUDX -3123.49 -45.8998 -39.7202 PRESSURE: 2280 -4503.2 -109.764 -73.7839 -109.764 -4568.56 21.8029 -73.7839 21.8029 -4173.08 GPRESSURE: 2280 -4489.21 -108.299 -76.1797 -109.746 -4549.19 27.5749 -72.5423 21.6819 -4156.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2573.7793 3613.2828 5570.4700 10.0241 -90397.1519 2148.5305 0.0000 0.0000 0.0000 -76481.0652 0.0000 -76481.0652 -76481.0652 0.0000 -4414.9487 -4398.1452 329585.6008 -4414.9487 -4398.1452 LINE MINIMIZER REDUCING GRADIENT FROM 7451.76 TO 7.45176 PRESSURE: 2281 -4487.91 -108.821 -77.4937 -108.821 -4555.93 23.354 -77.4937 23.354 -4167.27 GPRESSURE: 2281 -4487.18 -109.193 -78.3883 -108.997 -4550.2 27.1763 -74.7799 22.5024 -4157.4 ENERGY: 2281 2569.4194 3613.4514 5570.2328 10.0597 -90396.7397 2149.6352 0.0000 0.0000 0.0000 -76483.9411 0.0000 -76483.9411 -76483.9411 0.0000 -4403.7042 -4398.2604 329585.6008 -4403.7042 -4398.2604 PRESSURE: 2282 -4474.43 -107.751 -81.2724 -107.751 -4545.23 24.9895 -81.2724 24.9895 -4163.18 GPRESSURE: 2282 -4485.31 -110.076 -80.6027 -108.226 -4551.33 26.8189 -77.0061 23.3748 -4158.92 ENERGY: 2282 2566.9390 3614.2111 5570.0288 10.1349 -90396.4268 2150.9479 0.0000 0.0000 0.0000 -76484.1650 0.0000 -76484.1650 -76484.1650 0.0000 -4394.2779 -4398.5200 329585.6008 -4394.2779 -4398.5200 PRESSURE: 2283 -4452.65 -105.259 -89.3082 -105.259 -4529.36 28.5068 -89.3082 28.5068 -4160.1 GPRESSURE: 2283 -4481.82 -111.822 -85.363 -106.653 -4553.61 26.21 -81.775 25.2507 -4162.42 ENERGY: 2283 2567.6411 3617.5030 5569.7199 10.4047 -90395.9921 2154.2611 0.0000 0.0000 0.0000 -76476.4623 0.0000 -76476.4623 -76476.4623 0.0000 -4380.7014 -4399.2806 329585.6008 -4380.7014 -4399.2806 LINE MINIMIZER BRACKET: DX 0.00056673 0.00113346 DU -0.223963 7.7027 DUDX -2780.22 1923.71 11470.1 PRESSURE: 2284 -4479.79 -108.217 -79.6724 -108.217 -4549.37 24.2473 -79.6724 24.2473 -4164.66 GPRESSURE: 2284 -4486.06 -109.718 -79.6579 -108.555 -4550.78 26.9079 -76.0577 22.9508 -4158.26 ENERGY: 2284 2567.7395 3613.8243 5570.1094 10.0989 -90396.5213 2150.3773 0.0000 0.0000 0.0000 -76484.3720 0.0000 -76484.3720 -76484.3720 0.0000 -4397.9406 -4398.3681 329585.6008 -4397.9406 -4398.3681 LINE MINIMIZER BRACKET: DX 0.000331656 0.000235074 DU -0.43091 0.206947 DUDX -2780.22 -32.1018 1923.71 PRESSURE: 2285 -4479.24 -108.175 -79.8249 -108.175 -4548.94 24.324 -79.8249 24.324 -4164.47 GPRESSURE: 2285 -4485.99 -109.757 -79.7438 -108.525 -4550.83 26.9015 -76.1459 22.9969 -4158.3 ENERGY: 2285 2567.6449 3613.8584 5570.1011 10.1022 -90396.5044 2150.4326 0.0000 0.0000 0.0000 -76484.3652 0.0000 -76484.3652 -76484.3652 0.0000 -4397.5526 -4398.3751 329585.6008 -4397.5526 -4398.3751 LINE MINIMIZER BRACKET: DX 0.000331656 2.35074e-05 DU -0.43091 0.00673404 DUDX -2780.22 -32.1018 163.04 PRESSURE: 2286 -4479.73 -108.214 -79.6857 -108.214 -4549.33 24.2476 -79.6857 24.2476 -4164.64 GPRESSURE: 2286 -4486.05 -109.723 -79.6644 -108.553 -4550.79 26.8998 -76.0642 22.9479 -4158.27 ENERGY: 2286 2567.7299 3613.8276 5570.1086 10.0992 -90396.5199 2150.3828 0.0000 0.0000 0.0000 -76484.3718 0.0000 -76484.3718 -76484.3718 0.0000 -4397.9021 -4398.3694 329585.6008 -4397.9021 -4398.3694 LINE MINIMIZER BRACKET: DX 0.000331656 2.35074e-06 DU -0.43091 0.000185736 DUDX -2780.22 -32.1018 -12.5975 PRESSURE: 2287 -4479.79 -108.217 -79.6724 -108.217 -4549.37 24.2473 -79.6724 24.2473 -4164.66 GPRESSURE: 2287 -4486.06 -109.718 -79.6579 -108.555 -4550.78 26.9079 -76.0577 22.9508 -4158.26 ENERGY: 2287 2567.7395 3613.8243 5570.1094 10.0989 -90396.5213 2150.3773 0.0000 0.0000 0.0000 -76484.3720 0.0000 -76484.3720 -76484.3720 0.0000 -4397.9406 -4398.3681 329585.6008 -4397.9406 -4398.3681 LINE MINIMIZER REDUCING GRADIENT FROM 6402.61 TO 6.40261 PRESSURE: 2288 -4470.7 -107.876 -78.116 -107.876 -4536.77 25.7933 -78.116 25.7933 -4152.39 GPRESSURE: 2288 -4483.6 -110.767 -78.3936 -109.104 -4547.05 26.4732 -73.923 23.6011 -4154.07 ENERGY: 2288 2565.2925 3614.1504 5569.9554 10.1215 -90398.0282 2151.2048 0.0000 0.0000 0.0000 -76487.3036 0.0000 -76487.3036 -76487.3036 0.0000 -4386.6191 -4394.9055 329585.6008 -4386.6191 -4394.9055 PRESSURE: 2289 -4462.95 -107.428 -76.6794 -107.428 -4525.6 27.3497 -76.6794 27.3497 -4141.53 GPRESSURE: 2289 -4481.03 -111.794 -77.2006 -109.626 -4543.17 25.994 -71.856 24.2003 -4149.9 ENERGY: 2289 2564.2120 3614.9273 5569.8326 10.1834 -90399.4918 2152.2134 0.0000 0.0000 0.0000 -76488.1231 0.0000 -76488.1231 -76488.1231 0.0000 -4376.6937 -4391.3649 329585.6008 -4376.6937 -4391.3649 PRESSURE: 2290 -4451.92 -106.31 -74.1489 -106.31 -4508.42 30.6012 -74.1489 30.6012 -4124.19 GPRESSURE: 2290 -4476.01 -113.858 -75.0882 -110.682 -4535.74 24.9917 -67.9757 25.3416 -4141.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2566.1607 3617.8333 5569.6798 10.4249 -90402.7291 2154.8162 0.0000 0.0000 0.0000 -76483.8141 0.0000 -76483.8141 -76483.8141 0.0000 -4361.5131 -4384.5183 329585.6008 -4361.5131 -4384.5183 LINE MINIMIZER BRACKET: DX 0.000605706 0.00121141 DU -0.819532 4.30901 DUDX -3118.79 182.386 6862.33 PRESSURE: 2291 -4463.65 -107.464 -76.8121 -107.464 -4526.62 27.1882 -76.8121 27.1882 -4142.49 GPRESSURE: 2291 -4481.27 -111.679 -77.3103 -109.561 -4543.53 26.0392 -72.0546 24.1383 -4150.26 ENERGY: 2291 2564.2586 3614.8293 5569.8435 10.1755 -90399.3165 2152.1041 0.0000 0.0000 0.0000 -76488.1056 0.0000 -76488.1056 -76488.1056 0.0000 -4377.5874 -4391.6867 329585.6008 -4377.5874 -4391.6867 LINE MINIMIZER BRACKET: DX 6.05706e-05 0.00121141 DU -0.0174944 4.30901 DUDX -148.682 182.386 6862.33 PRESSURE: 2292 -4463.09 -107.437 -76.7027 -107.437 -4525.78 27.3243 -76.7027 27.3243 -4141.71 GPRESSURE: 2292 -4481.08 -111.774 -77.2196 -109.616 -4543.22 26.008 -71.8923 24.1942 -4149.97 ENERGY: 2292 2564.2200 3614.9079 5569.8347 10.1819 -90399.4540 2152.1921 0.0000 0.0000 0.0000 -76488.1175 0.0000 -76488.1175 -76488.1175 0.0000 -4376.8610 -4391.4227 329585.6008 -4376.8610 -4391.4227 LINE MINIMIZER BRACKET: DX 1.17221e-05 0.00121141 DU -0.00563794 4.30901 DUDX 118.292 182.386 6862.33 PRESSURE: 2293 -4462.95 -107.428 -76.6794 -107.428 -4525.6 27.3497 -76.6794 27.3497 -4141.53 GPRESSURE: 2293 -4481.03 -111.794 -77.2006 -109.626 -4543.17 25.994 -71.856 24.2003 -4149.9 ENERGY: 2293 2564.2120 3614.9273 5569.8326 10.1834 -90399.4918 2152.2134 0.0000 0.0000 0.0000 -76488.1231 0.0000 -76488.1231 -76488.1231 0.0000 -4376.6937 -4391.3649 329585.6008 -4376.6937 -4391.3649 LINE MINIMIZER REDUCING GRADIENT FROM 6478.64 TO 6.47864 PRESSURE: 2294 -4472.01 -106.429 -75.9639 -106.429 -4536.65 29.092 -75.9639 29.092 -4147.64 GPRESSURE: 2294 -4480.55 -111.703 -77.5676 -110.038 -4545.71 27.5295 -71.9248 26.3821 -4149.11 ENERGY: 2294 2566.6795 3615.9771 5569.7302 10.1179 -90406.6334 2153.1185 0.0000 0.0000 0.0000 -76491.0101 0.0000 -76491.0101 -76491.0101 0.0000 -4385.4315 -4391.7907 329585.6008 -4385.4315 -4391.7907 PRESSURE: 2295 -4482.69 -105.368 -75.365 -105.368 -4549.49 30.7707 -75.365 30.7707 -4155.24 GPRESSURE: 2295 -4480.23 -111.636 -77.9913 -110.461 -4548.41 28.9393 -72.0299 28.4346 -4148.44 ENERGY: 2295 2570.2382 3617.4111 5569.6500 10.0779 -90413.9445 2154.2059 0.0000 0.0000 0.0000 -76492.3614 0.0000 -76492.3614 -76492.3614 0.0000 -4395.8084 -4392.3600 329585.6008 -4395.8084 -4392.3600 PRESSURE: 2296 -4508.77 -103.192 -74.3984 -103.192 -4580.15 34.3847 -74.3984 34.3847 -4174.93 GPRESSURE: 2296 -4479.85 -111.657 -78.9275 -111.474 -4553.95 31.8396 -72.2914 32.6234 -4147.44 ENERGY: 2296 2580.6505 3621.4323 5569.5558 10.0746 -90428.9293 2156.9616 0.0000 0.0000 0.0000 -76490.2546 0.0000 -76490.2546 -76490.2546 0.0000 -4421.2839 -4393.7428 329585.6008 -4421.2839 -4393.7428 LINE MINIMIZER BRACKET: DX 0.000584709 0.00116942 DU -1.35129 2.10684 DUDX -3698.8 -898.992 4790.63 PRESSURE: 2297 -4486.66 -104.975 -75.157 -104.975 -4554.21 31.4023 -75.157 31.4023 -4158.17 GPRESSURE: 2297 -4480.2 -111.592 -78.1118 -110.578 -4549.41 29.4691 -72.04 29.1819 -4148.3 ENERGY: 2297 2571.6656 3617.9737 5569.6282 10.0702 -90416.4614 2154.6097 0.0000 0.0000 0.0000 -76492.5139 0.0000 -76492.5139 -76492.5139 0.0000 -4399.6786 -4392.6361 329585.6008 -4399.6786 -4392.6361 LINE MINIMIZER BRACKET: DX 0.000194641 0.000974776 DU -0.152505 2.25934 DUDX -898.992 38.6519 4790.63 PRESSURE: 2298 -4486.24 -105.018 -75.1772 -105.018 -4553.72 31.3262 -75.1772 31.3262 -4157.85 GPRESSURE: 2298 -4480.19 -111.598 -78.0992 -110.569 -4549.3 29.4036 -72.0375 29.0936 -4148.29 ENERGY: 2298 2571.5174 3617.9156 5569.6302 10.0708 -90416.1985 2154.5684 0.0000 0.0000 0.0000 -76492.4961 0.0000 -76492.4961 -76492.4961 0.0000 -4399.2714 -4392.5958 329585.6008 -4399.2714 -4392.5958 LINE MINIMIZER BRACKET: DX 1.94641e-05 0.000974776 DU -0.0178031 2.25934 DUDX -55.2693 38.6519 4790.63 PRESSURE: 2299 -4486.62 -104.979 -75.1595 -104.979 -4554.16 31.3927 -75.1595 31.3927 -4158.13 GPRESSURE: 2299 -4480.2 -111.592 -78.1111 -110.576 -4549.4 29.4605 -72.0403 29.1709 -4148.3 ENERGY: 2299 2571.6507 3617.9679 5569.6284 10.0703 -90416.4344 2154.6056 0.0000 0.0000 0.0000 -76492.5115 0.0000 -76492.5115 -76492.5115 0.0000 -4399.6371 -4392.6312 329585.6008 -4399.6371 -4392.6312 LINE MINIMIZER BRACKET: DX 1.94641e-06 0.000974776 DU -0.00236504 2.25934 DUDX 29.2656 38.6519 4790.63 PRESSURE: 2300 -4486.66 -104.975 -75.157 -104.975 -4554.21 31.4023 -75.157 31.4023 -4158.17 GPRESSURE: 2300 -4480.2 -111.592 -78.1118 -110.578 -4549.41 29.4691 -72.04 29.1819 -4148.3 TIMING: 2300 CPU: 23.8019, 0.0102349/step Wall: 23.8019, 0.0102349/step, 0.00483316 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 2571.6656 3617.9737 5569.6282 10.0702 -90416.4614 2154.6097 0.0000 0.0000 0.0000 -76492.5139 0.0000 -76492.5139 -76492.5139 0.0000 -4399.6786 -4392.6361 329585.6008 -4399.6786 -4392.6361 LINE MINIMIZER REDUCING GRADIENT FROM 7614.77 TO 7.61477 PRESSURE: 2301 -4488.39 -105.925 -76.2138 -105.925 -4557.35 32.2536 -76.2138 32.2536 -4164.27 GPRESSURE: 2301 -4476.32 -111.66 -78.8796 -111.389 -4547.76 31.2216 -73.5089 31.3129 -4151.18 ENERGY: 2301 2572.1458 3617.9629 5569.5130 9.9439 -90420.9044 2155.6844 0.0000 0.0000 0.0000 -76495.6544 0.0000 -76495.6544 -76495.6544 0.0000 -4403.3375 -4391.7547 329585.6008 -4403.3375 -4391.7547 PRESSURE: 2302 -4491.81 -106.851 -77.2602 -106.851 -4562.23 33.1624 -77.2602 33.1624 -4171.91 GPRESSURE: 2302 -4472.48 -111.755 -79.5756 -112.242 -4546.04 32.9497 -74.8736 33.4219 -4153.99 ENERGY: 2302 2574.1181 3618.4233 5569.4255 9.8520 -90425.3329 2156.9692 0.0000 0.0000 0.0000 -76496.5448 0.0000 -76496.5448 -76496.5448 0.0000 -4408.6494 -4390.8367 329585.6008 -4408.6494 -4390.8367 PRESSURE: 2303 -4503.85 -108.59 -79.5156 -108.59 -4577.87 35.2835 -79.5156 35.2835 -4192.33 GPRESSURE: 2303 -4465 -111.986 -80.9739 -113.944 -4542.96 36.5002 -77.573 37.7185 -4160.02 ENERGY: 2303 2582.5727 3620.7573 5569.3335 9.7713 -90434.5494 2160.2044 0.0000 0.0000 0.0000 -76491.9102 0.0000 -76491.9102 -76491.9102 0.0000 -4424.6831 -4389.3263 329585.6008 -4424.6831 -4389.3263 LINE MINIMIZER BRACKET: DX 0.000541397 0.00108279 DU -0.890436 4.63464 DUDX -3669.81 301.194 8362.86 PRESSURE: 2304 -4491.38 -106.782 -77.1595 -106.782 -4561.68 33.086 -77.1595 33.086 -4171.06 GPRESSURE: 2304 -4472.85 -111.768 -79.512 -112.179 -4546.23 32.7948 -74.7437 33.2285 -4153.7 ENERGY: 2304 2573.8535 3618.3561 5569.4330 9.8596 -90424.8870 2156.8310 0.0000 0.0000 0.0000 -76496.5537 0.0000 -76496.5537 -76496.5537 0.0000 -4408.0396 -4390.9260 329585.6008 -4408.0396 -4390.9260 LINE MINIMIZER BRACKET: DX 0.000487257 5.41397e-05 DU -0.899302 0.00886562 DUDX -3669.81 -97.5062 301.194 PRESSURE: 2305 -4491.45 -106.797 -77.1866 -106.797 -4561.79 33.1016 -77.1866 33.1016 -4171.22 GPRESSURE: 2305 -4472.78 -111.767 -79.5321 -112.192 -4546.2 32.8258 -74.7762 33.2657 -4153.75 ENERGY: 2305 2573.9017 3618.3683 5569.4316 9.8582 -90424.9705 2156.8566 0.0000 0.0000 0.0000 -76496.5540 0.0000 -76496.5540 -76496.5540 0.0000 -4408.1525 -4390.9091 329585.6008 -4408.1525 -4390.9091 LINE MINIMIZER BRACKET: DX 1.01028e-05 4.40368e-05 DU -0.000343025 0.00920865 DUDX -97.5062 -23.0789 301.194 PRESSURE: 2306 -4491.48 -106.805 -77.1924 -106.805 -4561.82 33.1027 -77.1924 33.1027 -4171.28 GPRESSURE: 2306 -4472.74 -111.769 -79.5349 -112.2 -4546.18 32.8337 -74.7843 33.2764 -4153.76 ENERGY: 2306 2573.9229 3618.3736 5569.4310 9.8576 -90425.0002 2156.8678 0.0000 0.0000 0.0000 -76496.5472 0.0000 -76496.5472 -76496.5472 0.0000 -4408.1940 -4390.8941 329585.6008 -4408.1940 -4390.8941 LINE MINIMIZER BRACKET: DX 1.01028e-05 4.40368e-06 DU -0.000343025 0.00680878 DUDX -97.5062 -23.0789 9.39608 PRESSURE: 2307 -4491.46 -106.797 -77.1875 -106.797 -4561.79 33.1024 -77.1875 33.1024 -4171.22 GPRESSURE: 2307 -4472.77 -111.767 -79.5327 -112.193 -4546.2 32.8272 -74.7773 33.2674 -4153.75 ENERGY: 2307 2573.9038 3618.3688 5569.4316 9.8581 -90424.9742 2156.8577 0.0000 0.0000 0.0000 -76496.5541 0.0000 -76496.5541 -76496.5541 0.0000 -4408.1575 -4390.9084 329585.6008 -4408.1575 -4390.9084 LINE MINIMIZER BRACKET: DX 4.40368e-07 3.96331e-06 DU -6.74271e-05 0.00687621 DUDX -23.0789 -19.8379 9.39608 PRESSURE: 2308 -4491.46 -106.798 -77.1869 -106.798 -4561.8 33.1023 -77.1869 33.1023 -4171.23 GPRESSURE: 2308 -4472.77 -111.767 -79.5317 -112.194 -4546.2 32.8276 -74.7769 33.2684 -4153.75 ENERGY: 2308 2573.9057 3618.3693 5569.4315 9.8581 -90424.9764 2156.8588 0.0000 0.0000 0.0000 -76496.5531 0.0000 -76496.5531 -76496.5531 0.0000 -4408.1606 -4390.9065 329585.6008 -4408.1606 -4390.9065 LINE MINIMIZER BRACKET: DX 4.40368e-07 3.96331e-07 DU -6.74271e-05 0.00105906 DUDX -23.0789 -19.8379 -16.9243 PRESSURE: 2309 -4491.46 -106.797 -77.1875 -106.797 -4561.79 33.1024 -77.1875 33.1024 -4171.22 GPRESSURE: 2309 -4472.77 -111.767 -79.5327 -112.193 -4546.2 32.8271 -74.7773 33.2674 -4153.75 ENERGY: 2309 2573.9038 3618.3688 5569.4316 9.8581 -90424.9742 2156.8577 0.0000 0.0000 0.0000 -76496.5541 0.0000 -76496.5541 -76496.5541 0.0000 -4408.1575 -4390.9084 329585.6008 -4408.1575 -4390.9084 LINE MINIMIZER REDUCING GRADIENT FROM 7327.65 TO 7.32765 PRESSURE: 2310 -4489.4 -108.684 -75.8716 -108.684 -4554.39 30.9747 -75.8716 30.9747 -4162.79 GPRESSURE: 2310 -4478.57 -110.963 -78.4292 -112.09 -4547.25 30.7953 -74.801 31.3967 -4155.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2570.4122 3616.9298 5569.3173 9.7833 -90423.7158 2157.7651 0.0000 0.0000 0.0000 -76499.5081 0.0000 -76499.5081 -76499.5081 0.0000 -4402.1928 -4393.8343 329585.6008 -4402.1928 -4393.8343 PRESSURE: 2311 -4489.06 -110.624 -74.6439 -110.624 -4548.85 29.0962 -74.6439 29.0962 -4155.91 GPRESSURE: 2311 -4484.46 -110.241 -77.3645 -112.07 -4548.45 28.9571 -74.8485 29.7131 -4157.66 ENERGY: 2311 2568.4479 3616.0135 5569.2293 9.7422 -90422.5189 2158.8531 0.0000 0.0000 0.0000 -76500.2328 0.0000 -76500.2328 -76500.2328 0.0000 -4397.9383 -4396.8551 329585.6008 -4397.9383 -4396.8551 PRESSURE: 2312 -4493.7 -114.541 -72.4311 -114.541 -4543.15 25.3963 -72.4311 25.3963 -4147.06 GPRESSURE: 2312 -4496.73 -108.928 -75.3775 -112.16 -4550.98 25.1656 -75.0144 26.2169 -4162.06 ENERGY: 2312 2569.1155 3615.7469 5569.1322 9.7616 -90420.3931 2161.6021 0.0000 0.0000 0.0000 -76495.0349 0.0000 -76495.0349 -76495.0349 0.0000 -4394.6392 -4403.2606 329585.6008 -4394.6392 -4403.2606 LINE MINIMIZER BRACKET: DX 0.00055059 0.00110118 DU -0.724735 5.19794 DUDX -3320.41 702.748 8831.35 PRESSURE: 2313 -4488.94 -110.283 -74.8424 -110.283 -4549.68 29.412 -74.8424 29.412 -4156.98 GPRESSURE: 2313 -4483.37 -110.361 -77.5362 -112.066 -4548.24 29.2686 -74.8315 29.9989 -4157.3 ENERGY: 2313 2568.6799 3616.1354 5569.2427 9.7469 -90422.7056 2158.6505 0.0000 0.0000 0.0000 -76500.2501 0.0000 -76500.2501 -76500.2501 0.0000 -4398.5359 -4396.3034 329585.6008 -4398.5359 -4396.3034 LINE MINIMIZER BRACKET: DX 0.000454771 9.58196e-05 DU -0.74202 0.0172857 DUDX -3320.41 0.906308 702.748 LINE MINIMIZER REDUCING GRADIENT FROM 6823.47 TO 6.82347 PRESSURE: 2314 -4482.69 -109.818 -73.4206 -109.818 -4539.97 30.1735 -73.4206 30.1735 -4155.29 GPRESSURE: 2314 -4482.75 -107.818 -76.9936 -109.654 -4543.37 29.3839 -74.5117 30.574 -4159.41 ENERGY: 2314 2566.7516 3614.7982 5569.0864 9.7908 -90422.9052 2159.3015 0.0000 0.0000 0.0000 -76503.1766 0.0000 -76503.1766 -76503.1766 0.0000 -4392.6505 -4395.1786 329585.6008 -4392.6505 -4395.1786 PRESSURE: 2315 -4478.02 -109.306 -72.1055 -109.306 -4531.98 30.9787 -72.1055 30.9787 -4155.05 GPRESSURE: 2315 -4482.21 -105.259 -76.502 -107.233 -4538.63 29.4521 -74.2255 31.0966 -4161.56 ENERGY: 2315 2566.1850 3613.8977 5568.9538 9.8683 -90423.1599 2160.1119 0.0000 0.0000 0.0000 -76504.1432 0.0000 -76504.1432 -76504.1432 0.0000 -4388.3494 -4394.1321 329585.6008 -4388.3494 -4394.1321 PRESSURE: 2316 -4473.33 -108.415 -69.5907 -108.415 -4521.16 32.758 -69.5907 32.758 -4158.95 GPRESSURE: 2316 -4481.32 -100.363 -75.507 -102.613 -4529.34 29.5009 -73.5644 32.0436 -4166.03 ENERGY: 2316 2569.1480 3613.4064 5568.7604 10.1272 -90423.8304 2162.2370 0.0000 0.0000 0.0000 -76500.1515 0.0000 -76500.1515 -76500.1515 0.0000 -4384.4799 -4392.2301 329585.6008 -4384.4799 -4392.2301 LINE MINIMIZER BRACKET: DX 0.000563905 0.00112781 DU -0.966581 3.99168 DUDX -3383.29 71.9176 7059.44 PRESSURE: 2317 -4478.42 -109.354 -72.2317 -109.354 -4532.69 30.8874 -72.2317 30.8874 -4155.03 GPRESSURE: 2317 -4482.27 -105.507 -76.5481 -107.471 -4539.09 29.4368 -74.253 31.0383 -4161.36 ENERGY: 2317 2566.1803 3613.9681 5568.9660 9.8590 -90423.1384 2160.0235 0.0000 0.0000 0.0000 -76504.1415 0.0000 -76504.1415 -76504.1415 0.0000 -4388.7159 -4394.2411 329585.6008 -4388.7159 -4394.2411 LINE MINIMIZER BRACKET: DX 5.63905e-05 0.00112781 DU -0.0017244 3.99168 DUDX -274.377 71.9176 7059.44 PRESSURE: 2318 -4478.15 -109.317 -72.1543 -109.317 -4532.24 30.9437 -72.1543 30.9437 -4155.07 GPRESSURE: 2318 -4482.23 -105.34 -76.5223 -107.311 -4538.79 29.4437 -74.2391 31.0734 -4161.51 ENERGY: 2318 2566.1818 3613.9219 5568.9581 9.8650 -90423.1600 2160.0807 0.0000 0.0000 0.0000 -76504.1525 0.0000 -76504.1525 -76504.1525 0.0000 -4388.4851 -4394.1797 329585.6008 -4388.4851 -4394.1797 LINE MINIMIZER BRACKET: DX 3.66072e-05 1.97833e-05 DU -0.011029 0.00930464 DUDX -274.377 -49.5119 71.9176 PRESSURE: 2319 -4478.14 -109.314 -72.1454 -109.314 -4532.21 30.9446 -72.1454 30.9446 -4155.06 GPRESSURE: 2319 -4482.23 -105.329 -76.5163 -107.301 -4538.78 29.442 -74.2342 31.073 -4161.51 ENERGY: 2319 2566.1820 3613.9194 5568.9576 9.8653 -90423.1589 2160.0838 0.0000 0.0000 0.0000 -76504.1506 0.0000 -76504.1506 -76504.1506 0.0000 -4388.4702 -4394.1738 329585.6008 -4388.4702 -4394.1738 LINE MINIMIZER BRACKET: DX 3.66072e-05 1.97833e-06 DU -0.011029 0.00184978 DUDX -274.377 -49.5119 -37.3412 PRESSURE: 2320 -4478.15 -109.317 -72.1543 -109.317 -4532.24 30.9437 -72.1543 30.9437 -4155.07 GPRESSURE: 2320 -4482.23 -105.34 -76.5223 -107.311 -4538.79 29.4437 -74.2391 31.0734 -4161.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2566.1818 3613.9219 5568.9581 9.8650 -90423.1600 2160.0807 0.0000 0.0000 0.0000 -76504.1525 0.0000 -76504.1525 -76504.1525 0.0000 -4388.4851 -4394.1797 329585.6008 -4388.4851 -4394.1797 LINE MINIMIZER REDUCING GRADIENT FROM 7252.4 TO 7.2524 PRESSURE: 2321 -4483.8 -113.347 -69.873 -113.347 -4540.84 30.4962 -69.873 30.4962 -4167.18 GPRESSURE: 2321 -4481.2 -108.048 -74.4535 -110.153 -4538.79 29.699 -71.8988 31.9838 -4165.14 ENERGY: 2321 2568.6772 3613.9964 5568.8025 9.9844 -90429.3272 2160.7237 0.0000 0.0000 0.0000 -76507.1431 0.0000 -76507.1431 -76507.1431 0.0000 -4397.2731 -4395.0432 329585.6008 -4397.2731 -4395.0432 PRESSURE: 2322 -4491.3 -117.417 -67.6637 -117.417 -4551.17 30.1189 -67.6637 30.1189 -4180.85 GPRESSURE: 2322 -4480.44 -110.815 -72.4004 -113.052 -4538.84 29.9519 -69.5601 32.8874 -4168.83 ENERGY: 2322 2572.4356 3614.4900 5568.6795 10.1376 -90435.6238 2161.5572 0.0000 0.0000 0.0000 -76508.3240 0.0000 -76508.3240 -76508.3240 0.0000 -4407.7705 -4396.0371 329585.6008 -4407.7705 -4396.0371 PRESSURE: 2323 -4511.02 -125.71 -63.3805 -125.71 -4576.89 29.535 -63.3805 29.535 -4212.64 GPRESSURE: 2323 -4478.92 -116.512 -68.2927 -119.038 -4538.92 30.4049 -64.8364 34.6331 -4176.22 ENERGY: 2323 2583.7747 3616.7361 5568.5307 10.5440 -90448.2908 2163.8200 0.0000 0.0000 0.0000 -76504.8854 0.0000 -76504.8854 -76504.8854 0.0000 -4433.5152 -4398.0196 329585.6008 -4433.5152 -4398.0196 LINE MINIMIZER BRACKET: DX 0.000543381 0.00108676 DU -1.18087 3.43859 DUDX -3848.15 -420.046 6536.45 PRESSURE: 2324 -4493 -118.236 -67.2233 -118.236 -4553.46 30.0774 -67.2233 30.0774 -4183.73 GPRESSURE: 2324 -4480.3 -111.372 -71.9857 -113.638 -4538.87 30.0287 -69.0886 33.0936 -4169.55 ENERGY: 2324 2573.3394 3614.6390 5568.6588 10.1722 -90436.8892 2161.7473 0.0000 0.0000 0.0000 -76508.3325 0.0000 -76508.3325 -76508.3325 0.0000 -4410.0640 -4396.2397 329585.6008 -4410.0640 -4396.2397 LINE MINIMIZER BRACKET: DX 0.000108676 0.000978085 DU -0.00858089 3.44717 DUDX -420.046 268.971 6536.45 PRESSURE: 2325 -4492.33 -117.915 -67.4143 -117.915 -4552.56 30.0908 -67.4143 30.0908 -4182.62 GPRESSURE: 2325 -4480.35 -111.154 -72.168 -113.407 -4538.86 29.9963 -69.2921 33.0109 -4169.28 ENERGY: 2325 2572.9840 3614.5794 5568.6666 10.1587 -90436.4001 2161.6728 0.0000 0.0000 0.0000 -76508.3385 0.0000 -76508.3385 -76508.3385 0.0000 -4409.1700 -4396.1615 329585.6008 -4409.1700 -4396.1615 LINE MINIMIZER BRACKET: DX 6.66694e-05 4.20067e-05 DU -0.0145084 0.00592754 DUDX -420.046 2.42472 268.971 LINE MINIMIZER REDUCING GRADIENT FROM 7351.62 TO 7.35162 PRESSURE: 2326 -4496.38 -117.204 -68.0874 -117.204 -4557.2 28.4739 -68.0874 28.4739 -4185.99 GPRESSURE: 2326 -4479.3 -110.106 -71.6871 -112.354 -4538.34 29.0889 -69.0331 32.3783 -4167.97 ENERGY: 2326 2574.3525 3615.0163 5568.5360 10.2590 -90441.7602 2162.3427 0.0000 0.0000 0.0000 -76511.2536 0.0000 -76511.2536 -76511.2536 0.0000 -4413.1886 -4395.2059 329585.6008 -4413.1886 -4395.2059 PRESSURE: 2327 -4502.04 -116.433 -68.8562 -116.433 -4563.67 26.9241 -68.8562 26.9241 -4190.89 GPRESSURE: 2327 -4478.22 -109.017 -71.2778 -111.254 -4537.92 28.2142 -68.8239 31.749 -4166.63 ENERGY: 2327 2577.0371 3615.9070 5568.4295 10.3793 -90447.1494 2163.2006 0.0000 0.0000 0.0000 -76512.1959 0.0000 -76512.1959 -76512.1959 0.0000 -4418.8668 -4394.2563 329585.6008 -4418.8668 -4394.2563 PRESSURE: 2328 -4518.77 -114.834 -70.591 -114.834 -4582.01 23.9293 -70.591 23.9293 -4205.68 GPRESSURE: 2328 -4476.53 -106.816 -70.6058 -109.023 -4537.21 26.4317 -68.5075 30.4227 -4164.26 ENERGY: 2328 2586.3865 3619.0523 5568.2882 10.6790 -90458.2652 2165.5014 0.0000 0.0000 0.0000 -76508.3578 0.0000 -76508.3578 -76508.3578 0.0000 -4435.4865 -4392.6656 329585.6008 -4435.4865 -4392.6656 LINE MINIMIZER BRACKET: DX 0.000533606 0.00106721 DU -0.942237 3.83804 DUDX -3745.43 -117.108 7240.06 PRESSURE: 2329 -4503.45 -116.269 -69.0149 -116.269 -4565.2 26.6398 -69.0149 26.6398 -4192.06 GPRESSURE: 2329 -4478.09 -108.79 -71.1955 -111.025 -4537.86 28.0593 -68.7851 31.6415 -4166.36 ENERGY: 2329 2577.7325 3616.1396 5568.4111 10.4057 -90448.2595 2163.3952 0.0000 0.0000 0.0000 -76512.1753 0.0000 -76512.1753 -76512.1753 0.0000 -4420.2352 -4394.1011 329585.6008 -4420.2352 -4394.1011 LINE MINIMIZER BRACKET: DX 0.000533606 0.000106721 DU -0.942237 0.0205328 DUDX -3745.43 -117.108 611.991 PRESSURE: 2330 -4502.31 -116.405 -68.8701 -116.405 -4563.96 26.8752 -68.8701 26.8752 -4191.11 GPRESSURE: 2330 -4478.21 -108.976 -71.2463 -111.214 -4537.91 28.1897 -68.8003 31.7346 -4166.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2577.1646 3615.9496 5568.4260 10.3842 -90447.3666 2163.2368 0.0000 0.0000 0.0000 -76512.2054 0.0000 -76512.2054 -76512.2054 0.0000 -4419.1292 -4394.2355 329585.6008 -4419.1292 -4394.2355 LINE MINIMIZER BRACKET: DX 2.01902e-05 8.6531e-05 DU -0.00953228 0.0300651 DUDX -117.108 20.7566 611.991 PRESSURE: 2331 -4502.28 -116.408 -68.8697 -116.408 -4563.93 26.8789 -68.8697 26.8789 -4191.08 GPRESSURE: 2331 -4478.21 -108.98 -71.2504 -111.217 -4537.91 28.191 -68.8036 31.7348 -4166.58 ENERGY: 2331 2577.1518 3615.9453 5568.4263 10.3837 -90447.3412 2163.2332 0.0000 0.0000 0.0000 -76512.2009 0.0000 -76512.2009 -76512.2009 0.0000 -4419.0985 -4394.2333 329585.6008 -4419.0985 -4394.2333 LINE MINIMIZER BRACKET: DX 2.01902e-06 8.6531e-05 DU -0.00455155 0.0300651 DUDX 6.95869 20.7566 611.991 PRESSURE: 2332 -4502.31 -116.405 -68.8701 -116.405 -4563.96 26.8752 -68.8701 26.8752 -4191.11 GPRESSURE: 2332 -4478.21 -108.976 -71.2462 -111.214 -4537.91 28.1897 -68.8003 31.7346 -4166.58 ENERGY: 2332 2577.1646 3615.9496 5568.4260 10.3842 -90447.3666 2163.2368 0.0000 0.0000 0.0000 -76512.2054 0.0000 -76512.2054 -76512.2054 0.0000 -4419.1292 -4394.2355 329585.6008 -4419.1292 -4394.2355 LINE MINIMIZER REDUCING GRADIENT FROM 6936.49 TO 6.93649 PRESSURE: 2333 -4487.58 -113.729 -70.3771 -113.729 -4548.64 28.1016 -70.3771 28.1016 -4183.21 GPRESSURE: 2333 -4474.26 -107.568 -71.5649 -109.491 -4534.18 29.0558 -69.1627 32.3922 -4165.15 ENERGY: 2333 2573.6765 3615.4574 5568.2942 10.3394 -90446.3424 2163.5735 0.0000 0.0000 0.0000 -76515.0014 0.0000 -76515.0014 -76515.0014 0.0000 -4406.4753 -4391.1967 329585.6008 -4406.4753 -4391.1967 PRESSURE: 2334 -4474.41 -111.099 -71.9667 -111.099 -4535.17 29.3146 -71.9667 29.3146 -4177.1 GPRESSURE: 2334 -4470.35 -106.203 -71.9447 -107.809 -4530.66 29.8738 -69.5676 32.9828 -4164.03 ENERGY: 2334 2571.4440 3615.3593 5568.1832 10.3225 -90445.4957 2164.0901 0.0000 0.0000 0.0000 -76516.0966 0.0000 -76516.0966 -76516.0966 0.0000 -4395.5619 -4388.3479 329585.6008 -4395.5619 -4388.3479 PRESSURE: 2335 -4453.11 -105.749 -75.3495 -105.749 -4513.3 31.6468 -75.3495 31.6468 -4169.2 GPRESSURE: 2335 -4462.98 -103.369 -72.8711 -104.316 -4523.66 31.2914 -70.4813 33.8943 -4161.7 ENERGY: 2335 2570.7597 3616.3459 5568.0237 10.3729 -90443.9847 2165.6815 0.0000 0.0000 0.0000 -76512.8009 0.0000 -76512.8009 -76512.8009 0.0000 -4378.5345 -4382.7828 329585.6008 -4378.5345 -4382.7828 LINE MINIMIZER BRACKET: DX 0.00054402 0.00108804 DU -1.0952 3.29574 DUDX -3619.25 -291.774 6428.59 PRESSURE: 2336 -4472 -110.56 -72.2972 -110.56 -4532.69 29.5509 -72.2972 29.5509 -4176.09 GPRESSURE: 2336 -4469.61 -105.915 -72.0305 -107.458 -4529.96 30.0243 -69.6564 33.0868 -4163.85 ENERGY: 2336 2571.1484 3615.3869 5568.1635 10.3224 -90445.3545 2164.2154 0.0000 0.0000 0.0000 -76516.1178 0.0000 -76516.1178 -76516.1178 0.0000 -4393.5959 -4387.8087 329585.6008 -4393.5959 -4387.8087 LINE MINIMIZER BRACKET: DX 0.000108804 0.000979237 DU -0.0212074 3.31694 DUDX -291.774 375.874 6428.59 PRESSURE: 2337 -4472.79 -110.735 -72.1868 -110.735 -4533.5 29.4627 -72.1868 29.4627 -4176.43 GPRESSURE: 2337 -4469.86 -106.008 -72.0006 -107.572 -4530.19 29.965 -69.6266 33.0433 -4163.93 ENERGY: 2337 2571.2402 3615.3761 5568.1699 10.3223 -90445.4059 2164.1733 0.0000 0.0000 0.0000 -76516.1240 0.0000 -76516.1240 -76516.1240 0.0000 -4394.2422 -4387.9918 329585.6008 -4394.2422 -4387.9918 LINE MINIMIZER BRACKET: DX 7.29794e-05 3.58247e-05 DU -0.027383 0.00617555 DUDX -291.774 156.031 375.874 PRESSURE: 2338 -4473.02 -110.79 -72.1596 -110.79 -4533.73 29.4479 -72.1596 29.4479 -4176.51 GPRESSURE: 2338 -4469.92 -106.037 -71.9974 -107.607 -4530.24 29.9586 -69.6225 33.0419 -4163.92 ENERGY: 2338 2571.2687 3615.3732 5568.1718 10.3223 -90445.4063 2164.1609 0.0000 0.0000 0.0000 -76516.1094 0.0000 -76516.1094 -76516.1094 0.0000 -4394.4193 -4388.0291 329585.6008 -4394.4193 -4388.0291 LINE MINIMIZER BRACKET: DX 1.07173e-05 3.58247e-05 DU -0.014643 0.00617555 DUDX 90.3 156.031 375.874 PRESSURE: 2339 -4472.79 -110.735 -72.1868 -110.735 -4533.5 29.4627 -72.1868 29.4627 -4176.43 GPRESSURE: 2339 -4469.86 -106.008 -72.0006 -107.572 -4530.19 29.965 -69.6266 33.0433 -4163.93 ENERGY: 2339 2571.2402 3615.3761 5568.1699 10.3223 -90445.4059 2164.1733 0.0000 0.0000 0.0000 -76516.1240 0.0000 -76516.1240 -76516.1240 0.0000 -4394.2422 -4387.9918 329585.6008 -4394.2422 -4387.9918 LINE MINIMIZER REDUCING GRADIENT FROM 7826.87 TO 7.82687 PRESSURE: 2340 -4464.07 -110.112 -72.7052 -110.112 -4525.09 30.0632 -72.7052 30.0632 -4164.36 GPRESSURE: 2340 -4472.44 -107.334 -73.42 -108.656 -4532.56 30.1043 -70.7152 33.6165 -4160.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2568.3590 3615.1065 5568.0657 10.1845 -90445.4111 2164.6377 0.0000 0.0000 0.0000 -76519.0575 0.0000 -76519.0575 -76519.0575 0.0000 -4384.5054 -4388.5161 329585.6008 -4384.5054 -4388.5161 PRESSURE: 2341 -4457.28 -109.473 -73.2342 -109.473 -4518.54 30.6155 -73.2342 30.6155 -4153.82 GPRESSURE: 2341 -4475.2 -108.639 -74.8304 -109.727 -4534.92 30.1555 -71.7757 34.084 -4157.05 ENERGY: 2341 2566.8995 3615.2818 5567.9910 10.0848 -90445.4412 2165.3144 0.0000 0.0000 0.0000 -76519.8698 0.0000 -76519.8698 -76519.8698 0.0000 -4376.5482 -4389.0600 329585.6008 -4376.5482 -4389.0600 PRESSURE: 2342 -4449.32 -108.087 -74.7551 -108.087 -4511.33 31.979 -74.7551 31.979 -4138.05 GPRESSURE: 2342 -4481.11 -111.146 -78.0822 -111.759 -4539.86 30.3853 -74.2696 35.0878 -4150.44 ENERGY: 2342 2568.2639 3616.9641 5567.9299 9.9973 -90445.8135 2167.3316 0.0000 0.0000 0.0000 -76515.3268 0.0000 -76515.3268 -76515.3268 0.0000 -4366.2306 -4390.4684 329585.6008 -4366.2306 -4390.4684 LINE MINIMIZER BRACKET: DX 0.000502965 0.00100593 DU -0.812271 4.54298 DUDX -3737.91 364.593 8653.59 PRESSURE: 2343 -4457.89 -109.544 -73.1726 -109.544 -4519.1 30.5577 -73.1726 30.5577 -4154.82 GPRESSURE: 2343 -4474.93 -108.516 -74.6822 -109.629 -4534.68 30.1476 -71.6644 34.0366 -4157.42 ENERGY: 2343 2566.9814 3615.2442 5567.9971 10.0930 -90445.4419 2165.2370 0.0000 0.0000 0.0000 -76519.8890 0.0000 -76519.8890 -76519.8890 0.0000 -4377.2697 -4389.0107 329585.6008 -4377.2697 -4389.0107 LINE MINIMIZER BRACKET: DX 0.000452669 5.02965e-05 DU -0.831517 0.0192458 DUDX -3737.91 -46.5917 364.593 PRESSURE: 2344 -4457.81 -109.531 -73.172 -109.531 -4519.04 30.5721 -73.172 30.5721 -4154.71 GPRESSURE: 2344 -4474.95 -108.522 -74.6905 -109.633 -4534.7 30.1568 -71.6683 34.0501 -4157.37 ENERGY: 2344 2566.9726 3615.2478 5567.9965 10.0922 -90445.4356 2165.2447 0.0000 0.0000 0.0000 -76519.8818 0.0000 -76519.8818 -76519.8818 0.0000 -4377.1894 -4389.0082 329585.6008 -4377.1894 -4389.0082 LINE MINIMIZER BRACKET: DX 0.000452669 5.02965e-06 DU -0.831517 0.00723025 DUDX -3737.91 -46.5917 -5.46254 PRESSURE: 2345 -4457.89 -109.544 -73.1726 -109.544 -4519.1 30.5577 -73.1726 30.5577 -4154.82 GPRESSURE: 2345 -4474.93 -108.516 -74.6822 -109.629 -4534.68 30.1476 -71.6644 34.0366 -4157.42 ENERGY: 2345 2566.9814 3615.2442 5567.9971 10.0930 -90445.4419 2165.2370 0.0000 0.0000 0.0000 -76519.8890 0.0000 -76519.8890 -76519.8890 0.0000 -4377.2697 -4389.0107 329585.6008 -4377.2697 -4389.0107 LINE MINIMIZER REDUCING GRADIENT FROM 6923.17 TO 6.92317 PRESSURE: 2346 -4463.16 -108.164 -73.8124 -108.164 -4521.84 32.0213 -73.8124 32.0213 -4155.18 GPRESSURE: 2346 -4475.13 -108.89 -76.5791 -109.788 -4532.17 31.2527 -72.5691 35.6674 -4155.45 ENERGY: 2346 2568.4243 3616.1190 5567.8492 9.9818 -90451.2645 2166.1415 0.0000 0.0000 0.0000 -76522.7487 0.0000 -76522.7487 -76522.7487 0.0000 -4380.0585 -4387.5853 329585.6008 -4380.0585 -4387.5853 PRESSURE: 2347 -4470 -106.671 -74.4878 -106.671 -4526.19 33.4149 -74.4878 33.4149 -4156.87 GPRESSURE: 2347 -4475.35 -109.151 -78.4971 -109.828 -4529.66 32.276 -73.4807 37.2041 -4153.36 ENERGY: 2347 2571.0766 3617.4273 5567.7243 9.8904 -90457.0604 2167.2037 0.0000 0.0000 0.0000 -76523.7381 0.0000 -76523.7381 -76523.7381 0.0000 -4384.3538 -4386.1230 329585.6008 -4384.3538 -4386.1230 PRESSURE: 2348 -4488.99 -103.75 -75.9185 -103.75 -4540.34 36.3867 -75.9185 36.3867 -4164.84 GPRESSURE: 2348 -4476.41 -109.748 -82.3828 -109.971 -4525.14 34.4803 -75.3266 40.3822 -4149.43 ENERGY: 2348 2580.0208 3621.3466 5567.5431 9.7669 -90469.0934 2169.8248 0.0000 0.0000 0.0000 -76520.5913 0.0000 -76520.5913 -76520.5913 0.0000 -4398.0558 -4383.6617 329585.6008 -4398.0558 -4383.6617 LINE MINIMIZER BRACKET: DX 0.000538895 0.00107779 DU -0.98941 3.14679 DUDX -3629.19 -322.122 6357.68 PRESSURE: 2349 -4471.65 -106.386 -74.6307 -106.386 -4527.36 33.7172 -74.6307 33.7172 -4157.44 GPRESSURE: 2349 -4475.48 -109.219 -78.8867 -109.847 -4529.25 32.5032 -73.6669 37.5312 -4153.01 ENERGY: 2349 2571.7524 3617.7411 5567.7021 9.8744 -90458.2929 2167.4356 0.0000 0.0000 0.0000 -76523.7874 0.0000 -76523.7874 -76523.7874 0.0000 -4385.4829 -4385.9140 329585.6008 -4385.4829 -4385.9140 LINE MINIMIZER BRACKET: DX 0.000107779 0.000970012 DU -0.0493275 3.19612 DUDX -322.122 341.495 6357.68 PRESSURE: 2350 -4471.3 -106.46 -74.6116 -106.46 -4527.1 33.6581 -74.6116 33.6581 -4157.29 GPRESSURE: 2350 -4475.46 -109.218 -78.8152 -109.856 -4529.33 32.4603 -73.6391 37.4657 -4153.07 TIMING: 2350 CPU: 24.295, 0.00986162/step Wall: 24.295, 0.0098616/step, 0.0045199 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350 2571.6039 3617.6726 5567.7067 9.8778 -90458.0238 2167.3855 0.0000 0.0000 0.0000 -76523.7772 0.0000 -76523.7772 -76523.7772 0.0000 -4385.2297 -4385.9510 329585.6008 -4385.2297 -4385.9510 LINE MINIMIZER BRACKET: DX 2.30277e-05 0.000970012 DU -0.0101437 3.19612 DUDX 199.669 341.495 6357.68 PRESSURE: 2351 -4471.65 -106.386 -74.6307 -106.386 -4527.36 33.7172 -74.6307 33.7172 -4157.44 GPRESSURE: 2351 -4475.48 -109.219 -78.8867 -109.847 -4529.25 32.5032 -73.6669 37.5312 -4153.01 ENERGY: 2351 2571.7524 3617.7411 5567.7021 9.8744 -90458.2929 2167.4356 0.0000 0.0000 0.0000 -76523.7874 0.0000 -76523.7874 -76523.7874 0.0000 -4385.4829 -4385.9140 329585.6008 -4385.4829 -4385.9140 LINE MINIMIZER REDUCING GRADIENT FROM 6347.81 TO 6.34781 PRESSURE: 2352 -4482.1 -106.359 -76.2128 -106.359 -4537.04 30.7475 -76.2128 30.7475 -4165.43 GPRESSURE: 2352 -4477.4 -109.433 -79.2573 -110.75 -4531.65 30.0077 -73.3278 34.2528 -4155.88 ENERGY: 2352 2572.4466 3619.2342 5567.4755 9.8466 -90463.6045 2168.3077 0.0000 0.0000 0.0000 -76526.2938 0.0000 -76526.2938 -76526.2938 0.0000 -4394.8571 -4388.3094 329585.6008 -4394.8571 -4388.3094 PRESSURE: 2353 -4494.18 -106.241 -77.9403 -106.241 -4548.25 27.7584 -77.9403 27.7584 -4174.87 GPRESSURE: 2353 -4479.5 -109.561 -79.758 -111.555 -4534.04 27.4902 -73.1019 30.9404 -4158.83 ENERGY: 2353 2574.4517 3621.1979 5567.2718 9.8470 -90468.9493 2169.3260 0.0000 0.0000 0.0000 -76526.8548 0.0000 -76526.8548 -76526.8548 0.0000 -4405.7682 -4390.7913 329585.6008 -4405.7682 -4390.7913 PRESSURE: 2354 -4522.86 -106.245 -81.2915 -106.245 -4575.75 21.8337 -81.2915 21.8337 -4198.54 GPRESSURE: 2354 -4483.84 -110.061 -80.6034 -113.402 -4539.32 22.4822 -72.4769 24.303 -4165.41 ENERGY: 2354 2582.4098 3626.5383 5566.9333 9.9325 -90479.9112 2171.8240 0.0000 0.0000 0.0000 -76522.2733 0.0000 -76522.2733 -76522.2733 0.0000 -4432.3859 -4396.1859 329585.6008 -4432.3859 -4396.1859 LINE MINIMIZER BRACKET: DX 0.000541403 0.00108281 DU -0.561046 4.58156 DUDX -2816.26 729.716 7891.39 PRESSURE: 2355 -4491.59 -106.285 -77.5799 -106.285 -4545.83 28.3891 -77.5799 28.3891 -4172.81 GPRESSURE: 2355 -4479.09 -109.553 -79.6515 -111.407 -4533.57 28.0272 -73.1491 31.6416 -4158.23 ENERGY: 2355 2573.9299 3620.7536 5567.3120 9.8446 -90467.8614 2169.1034 0.0000 0.0000 0.0000 -76526.9179 0.0000 -76526.9179 -76526.9179 0.0000 -4403.4106 -4390.2938 329585.6008 -4403.4106 -4390.2938 LINE MINIMIZER BRACKET: DX 0.000429549 0.000111855 DU -0.624124 0.0630786 DUDX -2816.26 -4.30041 729.716 LINE MINIMIZER REDUCING GRADIENT FROM 6405.9 TO 6.4059 PRESSURE: 2356 -4486.1 -102.901 -78.1163 -102.901 -4539.67 25.2388 -78.1163 25.2388 -4160.36 GPRESSURE: 2356 -4476.05 -105.899 -78.8009 -108.592 -4531 25.8093 -72.8333 28.9029 -4151.25 ENERGY: 2356 2571.5755 3620.8744 5567.0933 9.8831 -90468.4824 2169.6405 0.0000 0.0000 0.0000 -76529.4157 0.0000 -76529.4157 -76529.4157 0.0000 -4395.3784 -4386.1015 329585.6008 -4395.3784 -4386.1015 PRESSURE: 2357 -4482.26 -99.549 -78.6295 -99.549 -4535.23 22.1211 -78.6295 22.1211 -4149.35 GPRESSURE: 2357 -4473.24 -102.304 -77.9022 -105.825 -4528.67 23.6266 -72.4599 26.1859 -4144.4 ENERGY: 2357 2570.5654 3621.4733 5566.9066 9.9692 -90469.2236 2170.3070 0.0000 0.0000 0.0000 -76530.0021 0.0000 -76530.0021 -76530.0021 0.0000 -4388.9476 -4382.1052 329585.6008 -4388.9476 -4382.1052 PRESSURE: 2358 -4479.23 -92.5793 -79.8804 -92.5793 -4530.82 15.7667 -79.8804 15.7667 -4131.52 GPRESSURE: 2358 -4468.03 -94.9187 -76.2684 -100.077 -4524.02 19.1305 -71.8141 20.5817 -4130.95 ENERGY: 2358 2572.5859 3624.1045 5566.6296 10.2812 -90470.7652 2172.0488 0.0000 0.0000 0.0000 -76525.1151 0.0000 -76525.1151 -76525.1151 0.0000 -4380.5234 -4374.3324 329585.6008 -4380.5234 -4374.3324 LINE MINIMIZER BRACKET: DX 0.000547767 0.00109553 DU -0.586427 4.88697 DUDX -2806.43 803.039 8065.83 PRESSURE: 2359 -4482.97 -100.268 -78.5188 -100.268 -4536.06 22.7948 -78.5188 22.7948 -4151.56 GPRESSURE: 2359 -4473.85 -103.073 -78.0937 -106.418 -4529.18 24.1017 -72.5439 26.7765 -4145.82 ENERGY: 2359 2570.6687 3621.3047 5566.9439 9.9468 -90469.0585 2170.1530 0.0000 0.0000 0.0000 -76530.0414 0.0000 -76530.0414 -76530.0414 0.0000 -4390.1955 -4382.9500 329585.6008 -4390.1955 -4382.9500 LINE MINIMIZER BRACKET: DX 0.000430379 0.000117387 DU -0.625706 0.0392784 DUDX -2806.43 28.2651 803.039 PRESSURE: 2360 -4483.24 -100.526 -78.4646 -100.526 -4536.4 23.0424 -78.4646 23.0424 -4152.39 GPRESSURE: 2360 -4474.06 -103.349 -78.1513 -106.629 -4529.38 24.2766 -72.561 26.9919 -4146.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2570.7220 3621.2484 5566.9580 9.9391 -90469.0017 2170.0981 0.0000 0.0000 0.0000 -76530.0361 0.0000 -76530.0361 -76530.0361 0.0000 -4390.6742 -4383.2643 329585.6008 -4390.6742 -4383.2643 LINE MINIMIZER BRACKET: DX 4.30379e-05 0.000117387 DU -0.00525771 0.0392784 DUDX -255.423 28.2651 803.039 PRESSURE: 2361 -4483 -100.297 -78.5138 -100.297 -4536.1 22.8218 -78.5138 22.8218 -4151.64 GPRESSURE: 2361 -4473.87 -103.104 -78.1001 -106.442 -4529.21 24.1213 -72.5461 26.8004 -4145.88 ENERGY: 2361 2570.6736 3621.2989 5566.9453 9.9460 -90469.0554 2170.1475 0.0000 0.0000 0.0000 -76530.0441 0.0000 -76530.0441 -76530.0441 0.0000 -4390.2461 -4382.9844 329585.6008 -4390.2461 -4382.9844 LINE MINIMIZER BRACKET: DX 3.87341e-05 4.30379e-06 DU -0.00793503 0.00267732 DUDX -255.423 -0.0929647 28.2651 LINE MINIMIZER REDUCING GRADIENT FROM 5728.02 TO 5.72802 PRESSURE: 2362 -4473.32 -97.6395 -78.4595 -97.6395 -4527.34 23.6097 -78.4595 23.6097 -4146.14 GPRESSURE: 2362 -4471.44 -101.002 -78.4301 -103.957 -4528.74 24.366 -73.4965 27.6333 -4147.29 ENERGY: 2362 2568.4043 3620.4318 5566.7563 10.0161 -90469.1373 2170.8535 0.0000 0.0000 0.0000 -76532.6752 0.0000 -76532.6752 -76532.6752 0.0000 -4382.2679 -4382.4892 329585.6008 -4382.2679 -4382.4892 PRESSURE: 2363 -4464.97 -95.0448 -78.5167 -95.0448 -4519.84 24.4896 -78.5167 24.4896 -4141.81 GPRESSURE: 2363 -4469.09 -98.9708 -78.856 -101.55 -4528.25 24.716 -74.5349 28.5603 -4148.72 ENERGY: 2363 2567.0905 3619.8093 5566.5842 10.1094 -90469.2111 2171.6577 0.0000 0.0000 0.0000 -76533.9600 0.0000 -76533.9600 -76533.9600 0.0000 -4375.5416 -4382.0195 329585.6008 -4375.5416 -4382.0195 PRESSURE: 2364 -4452.24 -89.7413 -78.7019 -89.7413 -4509.1 26.1539 -78.7019 26.1539 -4137.15 GPRESSURE: 2364 -4464.67 -94.8145 -79.7562 -96.6412 -4527.67 25.3623 -76.6477 30.3142 -4152.08 ENERGY: 2364 2567.3377 3619.2978 5566.2907 10.3659 -90469.6211 2173.5761 0.0000 0.0000 0.0000 -76532.7529 0.0000 -76532.7529 -76532.7529 0.0000 -4366.1662 -4381.4735 329585.6008 -4366.1662 -4381.4735 LINE MINIMIZER BRACKET: DX 0.000572971 0.00114594 DU -1.28478 1.20716 DUDX -3466.88 -1198.47 3377.76 PRESSURE: 2365 -4461.08 -93.618 -78.5545 -93.618 -4516.45 24.9437 -78.5545 24.9437 -4140.16 GPRESSURE: 2365 -4467.89 -97.845 -79.0853 -100.229 -4528.07 24.8934 -75.0853 29.0407 -4149.65 ENERGY: 2365 2566.7814 3619.5777 5566.4995 10.1686 -90469.3253 2172.1270 0.0000 0.0000 0.0000 -76534.1713 0.0000 -76534.1713 -76534.1713 0.0000 -4372.5626 -4381.8674 329585.6008 -4372.5626 -4381.8674 LINE MINIMIZER BRACKET: DX 0.000304939 0.000841004 DU -0.211245 1.41841 DUDX -1198.47 13.0461 3377.76 PRESSURE: 2366 -4461.42 -93.7469 -78.5662 -93.7469 -4516.77 24.8878 -78.5662 24.8878 -4140.3 GPRESSURE: 2366 -4467.98 -97.9436 -79.0764 -100.348 -4528.08 24.8654 -75.0462 28.9828 -4149.54 ENERGY: 2366 2566.8001 3619.5977 5566.5078 10.1623 -90469.3025 2172.0787 0.0000 0.0000 0.0000 -76534.1559 0.0000 -76534.1559 -76534.1559 0.0000 -4372.8310 -4381.8689 329585.6008 -4372.8310 -4381.8689 LINE MINIMIZER BRACKET: DX 3.04939e-05 0.000841004 DU -0.0154223 1.41841 DUDX -108.221 13.0461 3377.76 PRESSURE: 2367 -4461.11 -93.6226 -78.5588 -93.6226 -4516.48 24.9412 -78.5588 24.9412 -4140.15 GPRESSURE: 2367 -4467.89 -97.8469 -79.0874 -100.233 -4528.06 24.8936 -75.0845 29.0382 -4149.62 ENERGY: 2367 2566.7831 3619.5796 5566.5004 10.1679 -90469.3143 2172.1221 0.0000 0.0000 0.0000 -76534.1611 0.0000 -76534.1611 -76534.1611 0.0000 -4372.5789 -4381.8574 329585.6008 -4372.5789 -4381.8574 LINE MINIMIZER BRACKET: DX 3.04939e-06 0.000841004 DU -0.010173 1.41841 DUDX 0.888807 13.0461 3377.76 PRESSURE: 2368 -4461.08 -93.618 -78.5545 -93.618 -4516.45 24.9437 -78.5545 24.9437 -4140.16 GPRESSURE: 2368 -4467.89 -97.845 -79.0853 -100.229 -4528.07 24.8934 -75.0853 29.0407 -4149.65 ENERGY: 2368 2566.7814 3619.5777 5566.4995 10.1686 -90469.3254 2172.1270 0.0000 0.0000 0.0000 -76534.1713 0.0000 -76534.1713 -76534.1713 0.0000 -4372.5626 -4381.8674 329585.6008 -4372.5626 -4381.8674 LINE MINIMIZER REDUCING GRADIENT FROM 10047.8 TO 10.0478 PRESSURE: 2369 -4468.9 -96.8472 -79.5705 -96.8472 -4524.15 22.147 -79.5705 22.147 -4150.05 GPRESSURE: 2369 -4469.84 -100.352 -79.6486 -102.631 -4531.14 20.892 -76.4069 25.3346 -4154.21 ENERGY: 2369 2568.0940 3619.2649 5566.2115 10.1584 -90475.5581 2173.5887 0.0000 0.0000 0.0000 -76538.2405 0.0000 -76538.2405 -76538.2405 0.0000 -4381.0323 -4385.0624 329585.6008 -4381.0323 -4385.0624 PRESSURE: 2370 -4478.95 -99.9503 -80.6169 -99.9503 -4534.28 19.4298 -80.6169 19.4298 -4162.1 GPRESSURE: 2370 -4471.9 -102.745 -80.2045 -104.923 -4534.42 16.99 -77.7075 21.7198 -4158.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2570.8699 3619.2559 5565.9408 10.1649 -90481.9094 2175.2294 0.0000 0.0000 0.0000 -76540.4486 0.0000 -76540.4486 -76540.4486 0.0000 -4391.7785 -4388.4178 329585.6008 -4391.7785 -4388.4178 PRESSURE: 2371 -4505.6 -106.095 -82.8047 -106.095 -4561.42 13.8298 -82.8047 13.8298 -4192.52 GPRESSURE: 2371 -4476.24 -107.501 -81.3964 -109.473 -4541.14 9.07355 -80.3216 14.3355 -4168.67 ENERGY: 2371 2580.8583 3620.1507 5565.4507 10.2277 -90494.7768 2179.0854 0.0000 0.0000 0.0000 -76539.0040 0.0000 -76539.0040 -76539.0040 0.0000 -4419.8464 -4395.3512 329585.6008 -4419.8464 -4395.3512 LINE MINIMIZER BRACKET: DX 0.000499941 0.000999883 DU -2.20804 1.44456 DUDX -6245.08 -2409.26 5416.41 PRESSURE: 2372 -4486.34 -101.879 -81.2466 -101.879 -4541.78 17.722 -81.2466 17.722 -4170.65 GPRESSURE: 2372 -4473.22 -104.235 -80.5233 -106.349 -4536.5 14.5512 -78.4748 19.4533 -4161.88 ENERGY: 2372 2573.3528 3619.4046 5565.7802 10.1774 -90485.8885 2176.3500 0.0000 0.0000 0.0000 -76540.8234 0.0000 -76540.8234 -76540.8234 0.0000 -4399.5890 -4390.5332 329585.6008 -4399.5890 -4390.5332 LINE MINIMIZER BRACKET: DX 0.00031253 0.000687353 DU -0.374865 1.81943 DUDX -2409.26 11.2161 5416.41 PRESSURE: 2373 -4485.57 -101.683 -81.1764 -101.683 -4540.96 17.8944 -81.1764 17.8944 -4169.75 GPRESSURE: 2373 -4473.09 -104.082 -80.485 -106.203 -4536.25 14.7967 -78.3921 19.68 -4161.57 ENERGY: 2373 2573.0785 3619.3844 5565.7960 10.1758 -90485.4785 2176.2346 0.0000 0.0000 0.0000 -76540.8092 0.0000 -76540.8092 -76540.8092 0.0000 -4398.7564 -4390.3073 329585.6008 -4398.7564 -4390.3073 LINE MINIMIZER BRACKET: DX 3.1253e-05 0.000687353 DU -0.0142435 1.81943 DUDX -231.889 11.2161 5416.41 PRESSURE: 2374 -4486.25 -101.862 -81.2442 -101.862 -4541.7 17.7449 -81.2442 17.7449 -4170.55 GPRESSURE: 2374 -4473.21 -104.222 -80.524 -106.337 -4536.48 14.5813 -78.471 19.4816 -4161.84 ENERGY: 2374 2573.3251 3619.4025 5565.7818 10.1772 -90485.8449 2176.3385 0.0000 0.0000 0.0000 -76540.8198 0.0000 -76540.8198 -76540.8198 0.0000 -4399.5024 -4390.5079 329585.6008 -4399.5024 -4390.5079 LINE MINIMIZER BRACKET: DX 3.1253e-06 0.000687353 DU -0.0036143 1.81943 DUDX -13.1526 11.2161 5416.41 PRESSURE: 2375 -4486.33 -101.877 -81.2463 -101.877 -4541.77 17.7242 -81.2463 17.7242 -4170.64 GPRESSURE: 2375 -4473.22 -104.233 -80.5233 -106.348 -4536.5 14.5541 -78.4742 19.456 -4161.87 ENERGY: 2375 2573.3500 3619.4044 5565.7804 10.1774 -90485.8841 2176.3489 0.0000 0.0000 0.0000 -76540.8231 0.0000 -76540.8231 -76540.8231 0.0000 -4399.5803 -4390.5307 329585.6008 -4399.5803 -4390.5307 LINE MINIMIZER BRACKET: DX 3.1253e-07 0.000687353 DU -0.000368092 1.81943 DUDX 8.78379 11.2161 5416.41 PRESSURE: 2376 -4486.34 -101.879 -81.2466 -101.879 -4541.78 17.722 -81.2466 17.722 -4170.65 GPRESSURE: 2376 -4473.22 -104.235 -80.5233 -106.349 -4536.5 14.5512 -78.4748 19.4533 -4161.88 ENERGY: 2376 2573.3528 3619.4046 5565.7802 10.1774 -90485.8885 2176.3500 0.0000 0.0000 0.0000 -76540.8234 0.0000 -76540.8234 -76540.8234 0.0000 -4399.5890 -4390.5332 329585.6008 -4399.5890 -4390.5332 LINE MINIMIZER REDUCING GRADIENT FROM 11080.7 TO 11.0807 PRESSURE: 2377 -4489.4 -100.47 -82.4896 -100.47 -4544.32 18.7756 -82.4896 18.7756 -4168.32 GPRESSURE: 2377 -4466.6 -102.381 -80.1649 -104.178 -4530.02 16.6406 -79.1803 22.4753 -4153.14 ENERGY: 2377 2575.5154 3618.5204 5565.4797 10.0273 -90492.4641 2177.9818 0.0000 0.0000 0.0000 -76544.9396 0.0000 -76544.9396 -76544.9396 0.0000 -4400.6802 -4383.2534 329585.6008 -4400.6802 -4383.2534 PRESSURE: 2378 -4494.8 -99.0607 -83.8577 -99.0607 -4549.33 19.8479 -83.8577 19.8479 -4168.42 GPRESSURE: 2378 -4459.96 -100.562 -79.8929 -102.04 -4523.55 18.791 -79.9579 25.5368 -4144.6 ENERGY: 2378 2579.4744 3618.0648 5565.2073 9.9148 -90499.0440 2179.8249 0.0000 0.0000 0.0000 -76546.5578 0.0000 -76546.5578 -76546.5578 0.0000 -4404.1847 -4376.0337 329585.6008 -4404.1847 -4376.0337 PRESSURE: 2379 -4513.16 -96.065 -86.6579 -96.065 -4567.38 22.0692 -86.6579 22.0692 -4175.76 GPRESSURE: 2379 -4447.11 -96.83 -79.371 -97.6878 -4511.25 23.287 -81.5009 31.8229 -4127.99 ENERGY: 2379 2592.8075 3618.4485 5564.7472 9.8018 -90512.5334 2184.1918 0.0000 0.0000 0.0000 -76542.5366 0.0000 -76542.5366 -76542.5366 0.0000 -4418.7660 -4362.1151 329585.6008 -4418.7660 -4362.1151 LINE MINIMIZER BRACKET: DX 0.000476598 0.000953195 DU -1.61813 4.02121 DUDX -5995.86 -882.779 9502.16 PRESSURE: 2380 -4496.17 -98.7684 -84.1368 -98.7684 -4550.73 20.0475 -84.1368 20.0475 -4168.75 GPRESSURE: 2380 -4458.63 -100.189 -79.8399 -101.606 -4522.36 19.2109 -80.1184 26.1382 -4142.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2580.4821 3618.0253 5565.1562 9.8968 -90500.3951 2180.2199 0.0000 0.0000 0.0000 -76546.6147 0.0000 -76546.6147 -76546.6147 0.0000 -4405.2150 -4374.6374 329585.6008 -4405.2150 -4374.6374 LINE MINIMIZER BRACKET: DX 9.53195e-05 0.000857876 DU -0.0569653 4.07817 DUDX -882.779 145.464 9502.16 PRESSURE: 2381 -4496.02 -98.8028 -84.1111 -98.8028 -4550.6 20.0243 -84.1111 20.0243 -4168.71 GPRESSURE: 2381 -4458.74 -100.231 -79.848 -101.654 -4522.49 19.1652 -80.1045 26.075 -4143.1 ENERGY: 2381 2580.3781 3618.0285 5565.1612 9.8985 -90500.2591 2180.1800 0.0000 0.0000 0.0000 -76546.6127 0.0000 -76546.6127 -76546.6127 0.0000 -4405.1067 -4374.7758 329585.6008 -4405.1067 -4374.7758 LINE MINIMIZER BRACKET: DX 9.53195e-06 0.000857876 DU -0.00202032 4.07817 DUDX 42.5333 145.464 9502.16 PRESSURE: 2382 -4496.17 -98.7684 -84.1368 -98.7684 -4550.73 20.0475 -84.1368 20.0475 -4168.75 GPRESSURE: 2382 -4458.63 -100.189 -79.8399 -101.606 -4522.36 19.2109 -80.1184 26.1382 -4142.93 ENERGY: 2382 2580.4821 3618.0253 5565.1562 9.8968 -90500.3950 2180.2199 0.0000 0.0000 0.0000 -76546.6147 0.0000 -76546.6147 -76546.6147 0.0000 -4405.2150 -4374.6373 329585.6008 -4405.2150 -4374.6373 LINE MINIMIZER REDUCING GRADIENT FROM 9323.69 TO 9.32369 PRESSURE: 2383 -4489.7 -96.8646 -85.4669 -96.8646 -4543.59 20.8744 -85.4669 20.8744 -4169.95 GPRESSURE: 2383 -4461.7 -99.2941 -81.1767 -99.8306 -4525.42 19.8024 -82.4916 28.3985 -4150.88 ENERGY: 2383 2576.7154 3616.7963 5564.9108 9.7775 -90499.8601 2181.7775 0.0000 0.0000 0.0000 -76549.8826 0.0000 -76549.8826 -76549.8826 0.0000 -4401.0806 -4379.3308 329585.6008 -4401.0806 -4379.3308 PRESSURE: 2384 -4485.66 -95.0702 -86.7316 -95.0702 -4538.95 21.6313 -86.7316 21.6313 -4173.45 GPRESSURE: 2384 -4465.18 -98.5466 -82.4458 -98.1964 -4528.89 20.3612 -84.7736 30.6279 -4159.22 ENERGY: 2384 2575.1032 3616.1334 5564.6943 9.6941 -90499.5426 2183.5187 0.0000 0.0000 0.0000 -76550.3989 0.0000 -76550.3989 -76550.3989 0.0000 -4399.3500 -4384.4304 329585.6008 -4399.3500 -4384.4304 PRESSURE: 2385 -4483.67 -91.5657 -89.318 -91.5657 -4536.68 23.3346 -89.318 23.3346 -4186.71 GPRESSURE: 2385 -4472.22 -97.2265 -85.0268 -95.1119 -4536.57 21.7954 -89.3408 35.3421 -4176.46 ENERGY: 2385 2578.3095 3616.5158 5564.3484 9.6395 -90498.9492 2187.5868 0.0000 0.0000 0.0000 -76542.5492 0.0000 -76542.5492 -76542.5492 0.0000 -4402.3500 -4395.0835 329585.6008 -4402.3500 -4395.0835 LINE MINIMIZER BRACKET: DX 0.000513166 0.00102633 DU -0.51623 7.84966 DUDX -3654.29 2016.52 13399 PRESSURE: 2386 -4486.76 -95.6921 -86.258 -95.6921 -4540.19 21.3542 -86.258 21.3542 -4172.03 GPRESSURE: 2386 -4464 -98.8183 -81.9739 -98.7593 -4527.66 20.1507 -83.9665 29.8578 -4156.4 ENERGY: 2386 2575.4022 3616.2915 5564.7633 9.7179 -90499.6235 2182.9169 0.0000 0.0000 0.0000 -76550.5317 0.0000 -76550.5317 -76550.5317 0.0000 -4399.6595 -4382.6863 329585.6008 -4399.6595 -4382.6863 LINE MINIMIZER BRACKET: DX 0.000341981 0.000171185 DU -0.649115 0.132885 DUDX -3654.29 123.999 2016.52 PRESSURE: 2387 -4487.04 -95.809 -86.1799 -95.809 -4540.53 21.3258 -86.1799 21.3258 -4171.8 GPRESSURE: 2387 -4463.8 -98.8656 -81.8941 -98.8648 -4527.48 20.1333 -83.8205 29.7304 -4155.87 ENERGY: 2387 2575.4905 3616.3306 5564.7775 9.7231 -90499.6750 2182.7993 0.0000 0.0000 0.0000 -76550.5540 0.0000 -76550.5540 -76550.5540 0.0000 -4399.7914 -4382.3808 329585.6008 -4399.7914 -4382.3808 LINE MINIMIZER BRACKET: DX 0.000307783 3.41981e-05 DU -0.671358 0.0222435 DUDX -3654.29 -253.948 123.999 PRESSURE: 2388 -4487 -95.7901 -86.1874 -95.7901 -4540.47 21.3289 -86.1874 21.3289 -4171.83 GPRESSURE: 2388 -4463.83 -98.8566 -81.902 -98.8483 -4527.49 20.1346 -83.8379 29.7475 -4155.94 ENERGY: 2388 2575.4775 3616.3250 5564.7755 9.7224 -90499.6647 2182.8157 0.0000 0.0000 0.0000 -76550.5486 0.0000 -76550.5486 -76550.5486 0.0000 -4399.7686 -4382.4195 329585.6008 -4399.7686 -4382.4195 LINE MINIMIZER BRACKET: DX 0.000307783 4.80139e-06 DU -0.671358 0.0054026 DUDX -3654.29 -253.948 -200.955 PRESSURE: 2389 -4487.04 -95.809 -86.1799 -95.809 -4540.53 21.3258 -86.1799 21.3258 -4171.8 GPRESSURE: 2389 -4463.8 -98.8656 -81.8941 -98.8648 -4527.48 20.1333 -83.8205 29.7304 -4155.87 ENERGY: 2389 2575.4905 3616.3306 5564.7775 9.7231 -90499.6750 2182.7993 0.0000 0.0000 0.0000 -76550.5540 0.0000 -76550.5540 -76550.5540 0.0000 -4399.7914 -4382.3809 329585.6008 -4399.7914 -4382.3809 LINE MINIMIZER REDUCING GRADIENT FROM 6883.88 TO 6.88388 PRESSURE: 2390 -4463.43 -98.2837 -85.4072 -98.2837 -4516.56 22.3209 -85.4072 22.3209 -4151.09 GPRESSURE: 2390 -4459.54 -101.357 -82.8099 -101.379 -4521.31 17.7298 -86.296 28.5467 -4149.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2570.5060 3614.9314 5564.5753 9.6620 -90497.3149 2183.9284 0.0000 0.0000 0.0000 -76553.7117 0.0000 -76553.7117 -76553.7117 0.0000 -4377.0266 -4376.7630 329585.6008 -4377.0266 -4376.7630 PRESSURE: 2391 -4441.23 -100.775 -84.5659 -100.775 -4494.25 23.3503 -84.5659 23.3503 -4131.83 GPRESSURE: 2391 -4455.26 -103.907 -83.6511 -103.95 -4515.32 15.4072 -88.6927 27.4253 -4143.09 ENERGY: 2391 2566.9542 3613.9894 5564.3965 9.6374 -90494.9466 2185.1887 0.0000 0.0000 0.0000 -76554.7805 0.0000 -76554.7805 -76554.7805 0.0000 -4355.7698 -4371.2199 329585.6008 -4355.7698 -4371.2199 PRESSURE: 2392 -4401.59 -105.734 -83.1757 -105.734 -4454.35 25.1588 -83.1757 25.1588 -4098.17 GPRESSURE: 2392 -4447.07 -109.11 -85.6403 -109.201 -4503.64 10.6271 -93.7164 25.0121 -4131.06 ENERGY: 2392 2564.1376 3613.4791 5564.1093 9.6974 -90490.4176 2188.1204 0.0000 0.0000 0.0000 -76550.8738 0.0000 -76550.8738 -76550.8738 0.0000 -4318.0338 -4360.5915 329585.6008 -4318.0338 -4360.5915 LINE MINIMIZER BRACKET: DX 0.000600977 0.00120195 DU -1.06875 3.90669 DUDX -3495.72 -107.084 6687.16 PRESSURE: 2393 -4436.99 -101.285 -84.4222 -101.285 -4489.93 23.5381 -84.4222 23.5381 -4128.17 GPRESSURE: 2393 -4454.42 -104.433 -83.8446 -104.479 -4514.09 14.931 -89.1928 27.1848 -4141.84 ENERGY: 2393 2566.4154 3613.8560 5564.3635 9.6369 -90494.4695 2185.4568 0.0000 0.0000 0.0000 -76554.7409 0.0000 -76554.7409 -76554.7409 0.0000 -4351.6959 -4370.1163 329585.6008 -4351.6959 -4370.1163 LINE MINIMIZER BRACKET: DX 0.000600977 0.000120195 DU -1.06875 0.0395645 DUDX -3495.72 -107.084 570.836 PRESSURE: 2394 -4440.68 -100.837 -84.5472 -100.837 -4493.7 23.3777 -84.5472 23.3777 -4131.38 GPRESSURE: 2394 -4455.12 -103.971 -83.6739 -104.015 -4515.16 15.3529 -88.7527 27.4004 -4142.94 ENERGY: 2394 2566.8850 3613.9721 5564.3924 9.6373 -90494.8769 2185.2213 0.0000 0.0000 0.0000 -76554.7689 0.0000 -76554.7689 -76554.7689 0.0000 -4355.2534 -4371.0711 329585.6008 -4355.2534 -4371.0711 LINE MINIMIZER BRACKET: DX 0.000600977 1.47518e-05 DU -1.06875 0.0115346 DUDX -3495.72 -107.084 -23.8653 PRESSURE: 2395 -4441.23 -100.775 -84.5659 -100.775 -4494.25 23.3503 -84.5659 23.3503 -4131.83 GPRESSURE: 2395 -4455.26 -103.907 -83.6511 -103.95 -4515.32 15.4072 -88.6927 27.4253 -4143.09 ENERGY: 2395 2566.9542 3613.9894 5564.3965 9.6374 -90494.9466 2185.1887 0.0000 0.0000 0.0000 -76554.7805 0.0000 -76554.7805 -76554.7805 0.0000 -4355.7698 -4371.2199 329585.6008 -4355.7698 -4371.2199 LINE MINIMIZER REDUCING GRADIENT FROM 7443.73 TO 7.44373 PRESSURE: 2396 -4442.65 -102.091 -84.7434 -102.091 -4503.1 23.6887 -84.7434 23.6887 -4129.26 GPRESSURE: 2396 -4453.78 -103.538 -84.036 -103.899 -4518.18 15.0767 -89.5774 26.8435 -4136.42 ENERGY: 2396 2568.1853 3615.1745 5564.1774 9.6888 -90501.8154 2186.4205 0.0000 0.0000 0.0000 -76558.1690 0.0000 -76558.1690 -76558.1690 0.0000 -4358.3364 -4369.4615 329585.6008 -4358.3364 -4369.4615 PRESSURE: 2397 -4445.61 -103.382 -84.8501 -103.382 -4513.59 23.9953 -84.8501 23.9953 -4128.23 GPRESSURE: 2397 -4452.31 -103.2 -84.3674 -103.884 -4521.06 14.7647 -90.3902 26.2649 -4129.87 ENERGY: 2397 2570.5797 3616.7801 5563.9839 9.7718 -90508.7035 2187.8120 0.0000 0.0000 0.0000 -76559.7761 0.0000 -76559.7761 -76559.7761 0.0000 -4362.4755 -4367.7484 329585.6008 -4362.4755 -4367.7484 PRESSURE: 2398 -4456.37 -105.744 -85.1089 -105.744 -4539.81 24.6033 -85.1089 24.6033 -4130.76 GPRESSURE: 2398 -4449.63 -102.468 -85.1141 -103.8 -4527.24 14.2577 -92.0642 25.1896 -4117.06 ENERGY: 2398 2578.8824 3621.2522 5563.6741 10.0333 -90522.6965 2191.0947 0.0000 0.0000 0.0000 -76557.7598 0.0000 -76557.7598 -76557.7598 0.0000 -4375.6427 -4364.6438 329585.6008 -4375.6427 -4364.6438 LINE MINIMIZER BRACKET: DX 0.00056554 0.00113108 DU -1.60711 2.01628 DUDX -4370.31 -1280.58 4966.09 PRESSURE: 2399 -4447.3 -103.869 -84.909 -103.869 -4518.48 24.1615 -84.909 24.1615 -4128.17 GPRESSURE: 2399 -4451.7 -103.025 -84.5208 -103.841 -4522.3 14.6834 -90.743 26.0669 -4127.08 ENERGY: 2399 2571.9267 3617.5759 5563.9107 9.8159 -90511.5699 2188.4423 0.0000 0.0000 0.0000 -76559.8984 0.0000 -76559.8984 -76559.8984 0.0000 -4364.6489 -4367.0268 329585.6008 -4364.6489 -4367.0268 LINE MINIMIZER BRACKET: DX 0.000236426 0.000894654 DU -0.122385 2.13867 DUDX -1280.58 17.0633 4966.09 PRESSURE: 2400 -4447.11 -103.816 -84.9036 -103.816 -4517.96 24.14 -84.9036 24.14 -4128.15 GPRESSURE: 2400 -4451.76 -103.038 -84.5067 -103.84 -4522.17 14.6862 -90.7079 26.0816 -4127.35 TIMING: 2400 CPU: 24.7925, 0.0099498/step Wall: 24.7925, 0.00994982/step, 0.00442214 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 2571.7828 3617.4931 5563.9178 9.8112 -90511.2755 2188.3779 0.0000 0.0000 0.0000 -76559.8927 0.0000 -76559.8927 -76559.8927 0.0000 -4364.4104 -4367.0895 329585.6008 -4364.4104 -4367.0895 LINE MINIMIZER BRACKET: DX 2.36426e-05 0.000894654 DU -0.00571168 2.13867 DUDX -112.746 17.0633 4966.09 PRESSURE: 2401 -4447.28 -103.862 -84.9067 -103.862 -4518.43 24.1611 -84.9067 24.1611 -4128.17 GPRESSURE: 2401 -4451.71 -103.024 -84.5178 -103.839 -4522.29 14.6853 -90.7377 26.0701 -4127.1 ENERGY: 2401 2571.9122 3617.5676 5563.9114 9.8154 -90511.5406 2188.4358 0.0000 0.0000 0.0000 -76559.8982 0.0000 -76559.8982 -76559.8982 0.0000 -4364.6251 -4367.0334 329585.6008 -4364.6251 -4367.0334 LINE MINIMIZER BRACKET: DX 2.36426e-06 0.000894654 DU -0.000248928 2.13867 DUDX 4.05967 17.0633 4966.09 PRESSURE: 2402 -4447.3 -103.869 -84.909 -103.869 -4518.48 24.1615 -84.909 24.1615 -4128.17 GPRESSURE: 2402 -4451.7 -103.025 -84.5208 -103.841 -4522.3 14.6834 -90.743 26.0669 -4127.08 ENERGY: 2402 2571.9267 3617.5759 5563.9107 9.8159 -90511.5699 2188.4423 0.0000 0.0000 0.0000 -76559.8984 0.0000 -76559.8984 -76559.8984 0.0000 -4364.6489 -4367.0268 329585.6008 -4364.6489 -4367.0268 LINE MINIMIZER REDUCING GRADIENT FROM 9138.32 TO 9.13832 PRESSURE: 2403 -4457.82 -101.195 -81.9591 -101.195 -4525.18 21.4509 -81.9591 21.4509 -4143.7 GPRESSURE: 2403 -4450.01 -99.7248 -80.6009 -100.827 -4515.04 14.7041 -86.1033 24.1705 -4130.63 ENERGY: 2403 2574.5289 3619.6718 5563.6754 9.8763 -90521.5184 2190.3581 0.0000 0.0000 0.0000 -76563.4079 0.0000 -76563.4079 -76563.4079 0.0000 -4375.5690 -4365.2243 329585.6008 -4375.5690 -4365.2243 PRESSURE: 2404 -4470.24 -98.5651 -79.1382 -98.5651 -4533.85 18.7208 -79.1382 18.7208 -4161.21 GPRESSURE: 2404 -4448.31 -96.5416 -76.8371 -97.9128 -4507.72 14.7581 -81.5985 22.2946 -4134.37 ENERGY: 2404 2578.7793 3622.2239 5563.4621 9.9526 -90531.4740 2192.4893 0.0000 0.0000 0.0000 -76564.5667 0.0000 -76564.5667 -76564.5667 0.0000 -4388.4334 -4363.4673 329585.6008 -4388.4334 -4363.4673 PRESSURE: 2405 -4500.85 -92.8587 -73.4885 -92.8587 -4557.92 12.9433 -73.4885 12.9433 -4201.77 GPRESSURE: 2405 -4444.96 -89.9161 -69.3938 -91.8303 -4493.78 14.7109 -72.6193 18.3308 -4142.07 ENERGY: 2405 2592.2555 3628.6994 5563.1017 10.1535 -90551.5843 2197.4292 0.0000 0.0000 0.0000 -76559.9449 0.0000 -76559.9449 -76559.9449 0.0000 -4420.1796 -4360.2704 329585.6008 -4420.1796 -4360.2704 LINE MINIMIZER BRACKET: DX 0.0005029 0.0010058 DU -1.15887 4.6218 DUDX -4608.66 -50.6348 9178.34 PRESSURE: 2406 -4472.91 -98.0195 -78.5722 -98.0195 -4535.87 18.1557 -78.5722 18.1557 -4164.87 GPRESSURE: 2406 -4447.92 -95.8914 -76.0858 -97.3191 -4506.3 14.7557 -80.6958 21.9048 -4135.07 ENERGY: 2406 2579.8277 3622.7891 5563.4221 9.9698 -90533.4466 2192.9421 0.0000 0.0000 0.0000 -76564.4958 0.0000 -76564.4958 -76564.4958 0.0000 -4391.2164 -4363.0971 329585.6008 -4391.2164 -4363.0971 LINE MINIMIZER BRACKET: DX 0.0005029 0.00010058 DU -1.15887 0.0708818 DUDX -4608.66 -50.6348 864.718 PRESSURE: 2407 -4470.51 -98.5084 -79.0916 -98.5084 -4534.04 18.6616 -79.0916 18.6616 -4161.59 GPRESSURE: 2407 -4448.28 -96.4749 -76.7717 -97.851 -4507.57 14.755 -81.5169 22.2527 -4134.45 ENERGY: 2407 2578.8812 3622.2796 5563.4581 9.9543 -90531.6735 2192.5342 0.0000 0.0000 0.0000 -76564.5662 0.0000 -76564.5662 -76564.5662 0.0000 -4388.7109 -4363.4328 329585.6008 -4388.7109 -4363.4328 LINE MINIMIZER BRACKET: DX 0.0005029 1.0058e-05 DU -1.15887 0.000510468 DUDX -4608.66 -50.6348 40.695 PRESSURE: 2408 -4470.3 -98.5493 -79.1247 -98.5493 -4533.89 18.706 -79.1247 18.706 -4161.3 GPRESSURE: 2408 -4448.3 -96.5231 -76.8189 -97.8958 -4507.68 14.7578 -81.5761 22.2841 -4134.39 ENERGY: 2408 2578.8047 3622.2378 5563.4611 9.9531 -90531.5214 2192.5005 0.0000 0.0000 0.0000 -76564.5643 0.0000 -76564.5643 -76564.5643 0.0000 -4388.4998 -4363.4559 329585.6008 -4388.4998 -4363.4559 LINE MINIMIZER BRACKET: DX 0.0005029 2.51158e-06 DU -1.15887 0.00243321 DUDX -4608.66 -50.6348 -27.838 PRESSURE: 2409 -4470.24 -98.5651 -79.1382 -98.5651 -4533.85 18.7208 -79.1382 18.7208 -4161.21 GPRESSURE: 2409 -4448.31 -96.5416 -76.8371 -97.9128 -4507.72 14.7581 -81.5985 22.2946 -4134.37 ENERGY: 2409 2578.7793 3622.2239 5563.4621 9.9526 -90531.4739 2192.4893 0.0000 0.0000 0.0000 -76564.5667 0.0000 -76564.5667 -76564.5667 0.0000 -4388.4334 -4363.4673 329585.6008 -4388.4334 -4363.4673 LINE MINIMIZER REDUCING GRADIENT FROM 9311.19 TO 9.31119 PRESSURE: 2410 -4463.5 -99.3424 -77.9372 -99.3424 -4532.08 17.5085 -77.9372 17.5085 -4146.25 GPRESSURE: 2410 -4446.55 -98.016 -76.0968 -100.082 -4510.87 15.2878 -80.0097 21.4075 -4128.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2576.9414 3621.8209 5563.2680 9.9228 -90534.4837 2194.4034 0.0000 0.0000 0.0000 -76568.1271 0.0000 -76568.1271 -76568.1271 0.0000 -4380.6092 -4361.8971 329585.6008 -4380.6092 -4361.8971 PRESSURE: 2411 -4458.83 -100.043 -76.7517 -100.043 -4532.32 16.2123 -76.7517 16.2123 -4133.41 GPRESSURE: 2411 -4444.89 -99.4837 -75.4015 -102.238 -4513.99 15.813 -78.446 20.5059 -4122.46 ENERGY: 2411 2576.5773 3621.8399 5563.1020 9.9272 -90537.5951 2196.5406 0.0000 0.0000 0.0000 -76569.6082 0.0000 -76569.6082 -76569.6082 0.0000 -4374.8521 -4360.4481 329585.6008 -4374.8521 -4360.4481 PRESSURE: 2412 -4455.47 -101.252 -74.3395 -101.252 -4539.13 13.52 -74.3395 13.52 -4113.89 GPRESSURE: 2412 -4441.67 -102.431 -74.0427 -106.526 -4520.44 16.9875 -75.3286 18.7782 -4111.48 ENERGY: 2412 2580.2573 3623.1456 5562.8526 10.0377 -90544.1136 2201.5173 0.0000 0.0000 0.0000 -76566.3031 0.0000 -76566.3031 -76566.3031 0.0000 -4369.4973 -4357.8636 329585.6008 -4369.4973 -4357.8636 LINE MINIMIZER BRACKET: DX 0.00049829 0.000996579 DU -1.48106 3.30506 DUDX -5075.27 -834.812 7693.86 PRESSURE: 2413 -4458.07 -100.201 -76.5007 -100.201 -4532.59 15.9429 -76.5007 15.9429 -4131.06 GPRESSURE: 2413 -4444.5 -99.8053 -75.2528 -102.694 -4514.59 15.9209 -78.1194 20.3216 -4121.31 ENERGY: 2413 2576.6816 3621.8947 5563.0719 9.9321 -90538.2001 2196.9981 0.0000 0.0000 0.0000 -76569.6217 0.0000 -76569.6217 -76569.6217 0.0000 -4373.9046 -4360.1322 329585.6008 -4373.9046 -4360.1322 LINE MINIMIZER BRACKET: DX 0.000100206 0.000896373 DU -0.0134834 3.31855 DUDX -834.812 19.3176 7693.86 PRESSURE: 2414 -4458.15 -100.178 -76.524 -100.178 -4532.55 15.9718 -76.524 15.9718 -4131.28 GPRESSURE: 2414 -4444.55 -99.767 -75.2668 -102.643 -4514.52 15.9113 -78.1494 20.3421 -4121.42 ENERGY: 2414 2576.6685 3621.8884 5563.0749 9.9316 -90538.1400 2196.9519 0.0000 0.0000 0.0000 -76569.6247 0.0000 -76569.6247 -76569.6247 0.0000 -4373.9963 -4360.1638 329585.6008 -4373.9963 -4360.1638 LINE MINIMIZER BRACKET: DX 9.01857e-05 1.00206e-05 DU -0.0165092 0.00302586 DUDX -834.812 -66.0778 19.3176 PRESSURE: 2415 -4458.15 -100.181 -76.5212 -100.181 -4532.55 15.967 -76.5212 15.967 -4131.26 GPRESSURE: 2415 -4444.55 -99.7716 -75.265 -102.649 -4514.52 15.9102 -78.1461 20.3384 -4121.4 ENERGY: 2415 2576.6698 3621.8891 5563.0746 9.9316 -90538.1449 2196.9565 0.0000 0.0000 0.0000 -76569.6233 0.0000 -76569.6233 -76569.6233 0.0000 -4373.9857 -4360.1593 329585.6008 -4373.9857 -4360.1593 LINE MINIMIZER BRACKET: DX 9.01857e-05 1.00206e-06 DU -0.0165092 0.00138561 DUDX -834.812 -66.0778 -57.5281 PRESSURE: 2416 -4458.15 -100.178 -76.524 -100.178 -4532.55 15.9718 -76.524 15.9718 -4131.28 GPRESSURE: 2416 -4444.55 -99.767 -75.2668 -102.643 -4514.52 15.9113 -78.1494 20.3421 -4121.42 ENERGY: 2416 2576.6685 3621.8884 5563.0749 9.9316 -90538.1400 2196.9519 0.0000 0.0000 0.0000 -76569.6247 0.0000 -76569.6247 -76569.6247 0.0000 -4373.9963 -4360.1638 329585.6008 -4373.9963 -4360.1638 LINE MINIMIZER REDUCING GRADIENT FROM 8049.35 TO 8.04935 PRESSURE: 2417 -4441.22 -99.6163 -76.736 -99.6163 -4516.17 15.1303 -76.736 15.1303 -4116.35 GPRESSURE: 2417 -4444.31 -99.2571 -76.7073 -101.747 -4515.4 14.3333 -78.3019 18.3748 -4122.85 ENERGY: 2417 2571.4568 3620.3514 5562.8097 9.9368 -90536.2908 2198.6227 0.0000 0.0000 0.0000 -76573.1134 0.0000 -76573.1134 -76573.1134 0.0000 -4357.9152 -4360.8516 329585.6008 -4357.9152 -4360.8516 PRESSURE: 2418 -4425.82 -99.002 -76.9999 -99.002 -4501.32 14.2016 -76.9999 14.2016 -4102.83 GPRESSURE: 2418 -4443.9 -98.7655 -78.2165 -100.853 -4516.02 12.7497 -78.51 16.3816 -4124.11 ENERGY: 2418 2567.5998 3619.2074 5562.5710 9.9765 -90534.2699 2200.4857 0.0000 0.0000 0.0000 -76574.4295 0.0000 -76574.4295 -76574.4295 0.0000 -4343.3245 -4361.3440 329585.6008 -4343.3245 -4361.3440 PRESSURE: 2419 -4400.45 -97.7309 -77.4092 -97.7309 -4477.32 12.1553 -77.4092 12.1553 -4080.75 GPRESSURE: 2419 -4443.42 -97.9183 -81.1732 -99.1814 -4517.68 9.62429 -78.8314 12.3792 -4126.78 ENERGY: 2419 2563.9451 3618.1012 5562.1733 10.1593 -90530.4938 2204.8139 0.0000 0.0000 0.0000 -76571.3009 0.0000 -76571.3009 -76571.3009 0.0000 -4319.5064 -4362.6250 329585.6008 -4319.5064 -4362.6250 LINE MINIMIZER BRACKET: DX 0.000531843 0.00106369 DU -1.31607 3.12858 DUDX -4404.76 -753.016 6594.06 PRESSURE: 2420 -4422.9 -98.8886 -77.066 -98.8886 -4498.52 14.032 -77.066 14.032 -4100.31 GPRESSURE: 2420 -4443.83 -98.6841 -78.5391 -100.688 -4516.16 12.4569 -78.5667 16.0014 -4124.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2566.9797 3619.0225 5562.5256 9.9888 -90533.8747 2200.8896 0.0000 0.0000 0.0000 -76574.4686 0.0000 -76574.4686 -76574.4686 0.0000 -4340.5770 -4361.4642 329585.6008 -4340.5770 -4361.4642 LINE MINIMIZER BRACKET: DX 0.000108407 0.000955279 DU -0.0390714 3.16765 DUDX -753.016 -7.34739 6594.06 LINE MINIMIZER REDUCING GRADIENT FROM 7242.75 TO 7.24275 PRESSURE: 2421 -4425.31 -98.4005 -77.041 -98.4005 -4496.68 11.7739 -77.041 11.7739 -4110.83 GPRESSURE: 2421 -4439.5 -97.7365 -79.6324 -98.828 -4509.67 10.5093 -78.9333 14.1125 -4128.45 ENERGY: 2421 2568.2080 3618.3903 5562.1977 9.9528 -90539.2750 2202.9255 0.0000 0.0000 0.0000 -76577.6007 0.0000 -76577.6007 -76577.6007 0.0000 -4344.2717 -4359.2064 329585.6008 -4344.2717 -4359.2064 PRESSURE: 2422 -4429.3 -97.8378 -77.1033 -97.8378 -4496.32 9.33946 -77.1033 9.33946 -4122.91 GPRESSURE: 2422 -4435.23 -96.7577 -80.8241 -96.9337 -4503.11 8.43537 -79.4 12.0773 -4132.64 ENERGY: 2422 2570.6814 3618.1233 5561.8859 9.9344 -90544.6976 2205.1240 0.0000 0.0000 0.0000 -76578.9485 0.0000 -76578.9485 -76578.9485 0.0000 -4349.5083 -4356.9932 329585.6008 -4349.5083 -4356.9932 PRESSURE: 2423 -4441.94 -96.7954 -77.3495 -96.7954 -4500.64 4.45898 -77.3495 4.45898 -4151.88 GPRESSURE: 2423 -4426.78 -95.0011 -83.3996 -93.3422 -4490.32 4.41877 -80.4808 8.10168 -4141.58 ENERGY: 2423 2579.3957 3618.6830 5561.3114 9.9499 -90555.8065 2210.0303 0.0000 0.0000 0.0000 -76576.4362 0.0000 -76576.4362 -76576.4362 0.0000 -4364.8211 -4352.8936 329585.6008 -4364.8211 -4352.8936 LINE MINIMIZER BRACKET: DX 0.000552543 0.00110509 DU -1.34779 2.51233 DUDX -4082.66 -901.794 5540.19 PRESSURE: 2424 -4430.77 -97.652 -77.1408 -97.652 -4496.52 8.66744 -77.1408 8.66744 -4126.6 GPRESSURE: 2424 -4434.07 -96.4628 -81.1886 -96.3766 -4501.27 7.8741 -79.5521 11.5279 -4133.84 ENERGY: 2424 2571.6119 3618.1140 5561.8003 9.9324 -90546.2603 2205.7788 0.0000 0.0000 0.0000 -76579.0229 0.0000 -76579.0229 -76579.0229 0.0000 -4351.2979 -4356.3910 329585.6008 -4351.2979 -4356.3910 LINE MINIMIZER BRACKET: DX 0.000156927 0.000948158 DU -0.0743886 2.58672 DUDX -901.794 5.86919 5540.19 LINE MINIMIZER REDUCING GRADIENT FROM 9269 TO 9.269 PRESSURE: 2425 -4452.04 -100.569 -77.6923 -100.569 -4519.65 9.43537 -77.6923 9.43537 -4134.14 GPRESSURE: 2425 -4438.34 -99.7684 -82.2979 -99.121 -4509.11 9.57683 -80.4749 14.1448 -4129.56 ENERGY: 2425 2575.8084 3617.9834 5561.4958 9.8620 -90555.6346 2208.1070 0.0000 0.0000 0.0000 -76582.3781 0.0000 -76582.3781 -76582.3781 0.0000 -4368.6072 -4359.0040 329585.6008 -4368.6072 -4359.0040 PRESSURE: 2426 -4475.16 -103.5 -78.1775 -103.5 -4544.99 10.1664 -78.1775 10.1664 -4143.59 GPRESSURE: 2426 -4442.53 -103.127 -83.363 -101.918 -4517.21 11.3307 -81.3474 16.7993 -4125.41 ENERGY: 2426 2581.6903 3618.3397 5561.2198 9.8178 -90565.0416 2210.6343 0.0000 0.0000 0.0000 -76583.3398 0.0000 -76583.3398 -76583.3398 0.0000 -4387.9114 -4361.7159 329585.6008 -4387.9114 -4361.7159 PRESSURE: 2427 -4527.7 -109.22 -79.2849 -109.22 -4601.88 11.2483 -79.2849 11.2483 -4168.2 GPRESSURE: 2427 -4451.42 -109.828 -85.7076 -107.486 -4533.71 14.7032 -83.275 21.9304 -4117.44 ENERGY: 2427 2598.5564 3620.5109 5560.7527 9.8062 -90584.0452 2216.3169 0.0000 0.0000 0.0000 -76578.1021 0.0000 -76578.1021 -76578.1021 0.0000 -4432.5905 -4367.5208 329585.6008 -4432.5905 -4367.5208 LINE MINIMIZER BRACKET: DX 0.000483765 0.00096753 DU -0.961684 5.23769 DUDX -4402.48 495.878 10423.7 PRESSURE: 2428 -4472.74 -103.223 -78.1113 -103.223 -4542.34 10.0926 -78.1113 10.0926 -4142.52 GPRESSURE: 2428 -4442.09 -102.807 -83.2399 -101.653 -4516.38 11.1509 -81.242 16.5285 -4125.78 ENERGY: 2428 2581.0260 3618.2822 5561.2461 9.8210 -90564.0794 2210.3724 0.0000 0.0000 0.0000 -76583.3318 0.0000 -76583.3318 -76583.3318 0.0000 -4385.8679 -4361.4159 329585.6008 -4385.8679 -4361.4159 LINE MINIMIZER BRACKET: DX 4.83765e-05 0.00096753 DU -0.00800503 5.23769 DUDX 4.4035 495.878 10423.7 PRESSURE: 2429 -4475.16 -103.5 -78.1775 -103.5 -4544.99 10.1664 -78.1775 10.1664 -4143.59 GPRESSURE: 2429 -4442.53 -103.127 -83.363 -101.918 -4517.21 11.3307 -81.3474 16.7993 -4125.41 ENERGY: 2429 2581.6903 3618.3397 5561.2198 9.8178 -90565.0416 2210.6343 0.0000 0.0000 0.0000 -76583.3398 0.0000 -76583.3398 -76583.3398 0.0000 -4387.9114 -4361.7159 329585.6008 -4387.9114 -4361.7159 LINE MINIMIZER REDUCING GRADIENT FROM 8689.62 TO 8.68962 PRESSURE: 2430 -4469.64 -99.9364 -78.4836 -99.9364 -4538.37 9.09598 -78.4836 9.09598 -4143.63 GPRESSURE: 2430 -4437.87 -100.312 -81.9762 -98.7591 -4510.25 10.1089 -79.6879 15.8038 -4124.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2580.9659 3617.2140 5560.9133 9.7755 -90568.3180 2212.8363 0.0000 0.0000 0.0000 -76586.6131 0.0000 -76586.6131 -76586.6131 0.0000 -4383.8772 -4357.4269 329585.6008 -4383.8772 -4357.4269 PRESSURE: 2431 -4465.99 -96.3807 -78.8136 -96.3807 -4534.03 7.99824 -78.8136 7.99824 -4145.49 GPRESSURE: 2431 -4433.18 -97.5397 -80.6128 -95.6372 -4503.63 8.95551 -78.0444 14.8734 -4122.94 ENERGY: 2431 2581.5568 3616.4869 5560.6335 9.7568 -90571.6714 2215.2320 0.0000 0.0000 0.0000 -76588.0054 0.0000 -76588.0054 -76588.0054 0.0000 -4381.8361 -4353.2485 329585.6008 -4381.8361 -4353.2485 PRESSURE: 2432 -4464.66 -89.2651 -79.6709 -89.2651 -4531.43 5.68207 -79.6709 5.68207 -4154.74 GPRESSURE: 2432 -4424.02 -92.0846 -78.0585 -89.4525 -4490.61 6.80925 -74.9309 13.1131 -4120.66 ENERGY: 2432 2586.6901 3616.2304 5560.1531 9.7900 -90578.5269 2220.6343 0.0000 0.0000 0.0000 -76585.0290 0.0000 -76585.0290 -76585.0290 0.0000 -4383.6124 -4345.0990 329585.6008 -4383.6124 -4345.0990 LINE MINIMIZER BRACKET: DX 0.000485143 0.000970286 DU -1.39236 2.97638 DUDX -4773.94 -844.726 7089.96 PRESSURE: 2433 -4465.48 -95.6186 -78.8878 -95.6186 -4533.36 7.74456 -78.8878 7.74456 -4146.16 GPRESSURE: 2433 -4432.19 -96.9513 -80.3198 -94.9694 -4502.21 8.70088 -77.6913 14.6638 -4122.71 ENERGY: 2433 2581.8570 3616.3823 5560.5765 9.7559 -90572.4137 2215.7754 0.0000 0.0000 0.0000 -76588.0666 0.0000 -76588.0666 -76588.0666 0.0000 -4381.6660 -4352.3698 329585.6008 -4381.6660 -4352.3698 LINE MINIMIZER BRACKET: DX 0.000104751 0.000865535 DU -0.0611774 3.03756 DUDX -844.726 6.49974 7089.96 LINE MINIMIZER REDUCING GRADIENT FROM 7508.58 TO 7.50858 PRESSURE: 2434 -4447.13 -96.9396 -78.9926 -96.9396 -4518.57 10.1711 -78.9926 10.1711 -4134.36 GPRESSURE: 2434 -4431.75 -98.1982 -78.8305 -96.6001 -4503.88 8.81605 -76.5348 14.2702 -4122.34 ENERGY: 2434 2576.4648 3614.7329 5560.2838 9.7016 -90569.8923 2217.5738 0.0000 0.0000 0.0000 -76591.1355 0.0000 -76591.1355 -76591.1355 0.0000 -4366.6848 -4352.6569 329585.6008 -4366.6848 -4352.6569 PRESSURE: 2435 -4430.54 -98.1951 -79.1933 -98.1951 -4505.64 12.5664 -79.1933 12.5664 -4124.1 GPRESSURE: 2435 -4431.53 -99.4056 -77.4172 -98.1838 -4505.8 8.97062 -75.4622 13.9068 -4122.03 ENERGY: 2435 2572.3226 3613.4587 5560.0140 9.6715 -90567.4771 2219.5282 0.0000 0.0000 0.0000 -76592.4821 0.0000 -76592.4821 -76592.4821 0.0000 -4353.4271 -4353.1170 329585.6008 -4353.4271 -4353.1170 PRESSURE: 2436 -4402.23 -100.378 -79.5953 -100.378 -4484.51 17.0114 -79.5953 17.0114 -4108.52 GPRESSURE: 2436 -4431.21 -101.563 -74.5563 -101.084 -4509.52 9.17763 -73.2641 13.012 -4121.9 ENERGY: 2436 2567.7804 3612.0383 5559.5432 9.6836 -90562.6975 2223.9261 0.0000 0.0000 0.0000 -76589.7258 0.0000 -76589.7258 -76589.7258 0.0000 -4331.7523 -4354.2109 329585.6008 -4331.7523 -4354.2109 LINE MINIMIZER BRACKET: DX 0.000531645 0.00106329 DU -1.34657 2.75629 DUDX -4143.04 -773.656 5999.92 PRESSURE: 2437 -4427.04 -98.4785 -79.215 -98.4785 -4502.9 13.0713 -79.215 13.0713 -4121.99 GPRESSURE: 2437 -4431.56 -99.6792 -77.0646 -98.5468 -4506.25 8.97323 -75.191 13.7885 -4121.99 ENERGY: 2437 2571.5469 3613.2189 5559.9552 9.6679 -90566.9539 2220.0001 0.0000 0.0000 0.0000 -76592.5648 0.0000 -76592.5648 -76592.5648 0.0000 -4350.6428 -4353.2656 329585.6008 -4350.6428 -4353.2656 LINE MINIMIZER BRACKET: DX 0.0001222 0.000941091 DU -0.0827523 2.83904 DUDX -773.656 2.28008 5999.92 LINE MINIMIZER REDUCING GRADIENT FROM 8435.78 TO 8.43578 PRESSURE: 2438 -4423.67 -99.4591 -77.347 -99.4591 -4497.87 16.9145 -77.347 16.9145 -4101.31 GPRESSURE: 2438 -4430.84 -100.921 -75.7725 -100.186 -4503.44 11.7862 -74.5628 16.7521 -4105.21 ENERGY: 2438 2570.8604 3612.8993 5559.7730 9.6031 -90570.7034 2221.8188 0.0000 0.0000 0.0000 -76595.7487 0.0000 -76595.7487 -76595.7487 0.0000 -4340.9504 -4346.4965 329585.6008 -4340.9504 -4346.4965 PRESSURE: 2439 -4422.22 -100.431 -75.5459 -100.431 -4494.75 20.8377 -75.5459 20.8377 -4082.35 GPRESSURE: 2439 -4430.32 -102.186 -74.5304 -101.838 -4500.75 14.7434 -73.9909 19.8449 -4088.52 ENERGY: 2439 2571.5302 3612.9882 5559.6201 9.5676 -90574.5077 2223.8126 0.0000 0.0000 0.0000 -76596.9889 0.0000 -76596.9889 -76596.9889 0.0000 -4333.1073 -4339.8628 329585.6008 -4333.1073 -4339.8628 PRESSURE: 2440 -4424.91 -102.326 -72.1869 -102.326 -4494.19 28.4438 -72.1869 28.4438 -4049.95 GPRESSURE: 2440 -4429.66 -104.751 -72.2595 -105.182 -4495.68 20.5852 -73.0843 25.9237 -4055.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2576.9608 3614.3921 5559.4020 9.5849 -90582.3364 2228.3499 0.0000 0.0000 0.0000 -76593.6466 0.0000 -76593.6466 -76593.6466 0.0000 -4323.0185 -4327.0397 329585.6008 -4323.0185 -4327.0397 LINE MINIMIZER BRACKET: DX 0.000496468 0.000992936 DU -1.24024 3.3423 DUDX -4501.55 -546.926 7453.54 PRESSURE: 2441 -4422.2 -100.63 -75.2028 -100.63 -4494.34 21.6267 -75.2028 21.6267 -4078.74 GPRESSURE: 2441 -4430.27 -102.448 -74.297 -102.178 -4500.21 15.3462 -73.8965 20.4737 -4085.17 ENERGY: 2441 2571.8273 3613.0549 5559.5931 9.5640 -90575.2756 2224.2329 0.0000 0.0000 0.0000 -76597.0033 0.0000 -76597.0033 -76597.0033 0.0000 -4331.7608 -4338.5514 329585.6008 -4331.7608 -4338.5514 LINE MINIMIZER BRACKET: DX 9.92936e-05 0.000893643 DU -0.0143874 3.35669 DUDX -546.926 246.858 7453.54 PRESSURE: 2442 -4422.21 -100.579 -75.2908 -100.579 -4494.47 21.3873 -75.2908 21.3873 -4079.88 GPRESSURE: 2442 -4430.29 -102.376 -74.3509 -102.082 -4500.39 15.1655 -73.9054 20.2854 -4086.24 ENERGY: 2442 2571.7278 3613.0321 5559.6015 9.5650 -90575.0422 2224.0997 0.0000 0.0000 0.0000 -76597.0160 0.0000 -76597.0160 -76597.0160 0.0000 -4332.1874 -4338.9745 329585.6008 -4332.1874 -4338.9745 LINE MINIMIZER BRACKET: DX 6.80095e-05 3.12841e-05 DU -0.0271026 0.0127152 DUDX -546.926 -3.4993 246.858 LINE MINIMIZER REDUCING GRADIENT FROM 9114.59 TO 9.11459 PRESSURE: 2443 -4428.09 -99.4993 -76.458 -99.4993 -4499.08 18.2658 -76.458 18.2658 -4092.62 GPRESSURE: 2443 -4423.82 -101.564 -76.0287 -100.31 -4492.31 13.0953 -75.6697 18.0939 -4087.59 ENERGY: 2443 2574.9520 3614.7378 5559.4779 9.5511 -90585.3872 2226.3608 0.0000 0.0000 0.0000 -76600.3075 0.0000 -76600.3075 -76600.3075 0.0000 -4339.9291 -4334.5740 329585.6008 -4339.9291 -4334.5740 PRESSURE: 2444 -4435.9 -98.3961 -77.5777 -98.3961 -4505.92 15.1957 -77.5777 15.1957 -4107.39 GPRESSURE: 2444 -4417.37 -100.75 -77.6335 -98.5428 -4484.49 11.1275 -77.376 15.9827 -4089.19 ENERGY: 2444 2579.5940 3616.9079 5559.3793 9.5546 -90595.8393 2228.8132 0.0000 0.0000 0.0000 -76601.5901 0.0000 -76601.5901 -76601.5901 0.0000 -4349.7361 -4330.3489 329585.6008 -4349.7361 -4330.3489 PRESSURE: 2445 -4457.27 -96.0039 -80.0312 -96.0039 -4525.56 8.94978 -80.0312 8.94978 -4142.33 GPRESSURE: 2445 -4404.49 -99.0534 -81.0102 -94.9209 -4468.94 7.18994 -80.9502 11.7428 -4092.35 ENERGY: 2445 2593.1734 3622.6452 5559.2573 9.6145 -90616.6635 2234.3220 0.0000 0.0000 0.0000 -76597.6512 0.0000 -76597.6512 -76597.6512 0.0000 -4375.0565 -4321.9282 329585.6008 -4375.0565 -4321.9282 LINE MINIMIZER BRACKET: DX 0.000475422 0.000950844 DU -1.28261 3.93892 DUDX -4767.07 -383.512 8526.51 PRESSURE: 2446 -4437.71 -98.1507 -77.8363 -98.1507 -4507.49 14.5885 -77.8363 14.5885 -4110.56 GPRESSURE: 2446 -4416.09 -100.57 -77.9897 -98.1707 -4482.9 10.7436 -77.7493 15.5695 -4089.51 ENERGY: 2446 2580.6934 3617.3978 5559.3626 9.5574 -90597.9232 2229.3273 0.0000 0.0000 0.0000 -76601.5847 0.0000 -76601.5847 -76601.5847 0.0000 -4351.9221 -4329.5021 329585.6008 -4351.9221 -4329.5021 LINE MINIMIZER BRACKET: DX 0.000475422 9.50844e-05 DU -1.28261 0.0054315 DUDX -4767.07 -383.512 498.247 PRESSURE: 2447 -4436.68 -98.2827 -77.6789 -98.2827 -4506.58 14.9174 -77.6789 14.9174 -4108.77 GPRESSURE: 2447 -4416.82 -100.666 -77.7774 -98.3739 -4483.79 10.9465 -77.5279 15.7882 -4089.34 ENERGY: 2447 2580.0654 3617.1188 5559.3719 9.5558 -90596.7456 2229.0360 0.0000 0.0000 0.0000 -76601.5977 0.0000 -76601.5977 -76601.5977 0.0000 -4350.6772 -4329.9797 329585.6008 -4350.6772 -4329.9797 LINE MINIMIZER BRACKET: DX 4.13789e-05 5.37055e-05 DU -0.00760402 0.0130355 DUDX -383.512 0.0151551 498.247 LINE MINIMIZER REDUCING GRADIENT FROM 7255.65 TO 7.25565 PRESSURE: 2448 -4434.49 -99.9418 -76.8217 -99.9418 -4504.96 14.9748 -76.8217 14.9748 -4104.66 GPRESSURE: 2448 -4417.95 -102.522 -75.9306 -99.2922 -4485.79 10.317 -76.2418 15.2476 -4088.6 ENERGY: 2448 2579.5250 3618.1100 5559.2205 9.5697 -90601.3671 2230.4009 0.0000 0.0000 0.0000 -76604.5410 0.0000 -76604.5410 -76604.5410 0.0000 -4348.0339 -4330.7799 329585.6008 -4348.0339 -4330.7799 PRESSURE: 2449 -4433.85 -101.556 -75.9703 -101.556 -4504.93 15.0202 -75.9703 15.0202 -4102.05 GPRESSURE: 2449 -4419.11 -104.368 -74.0553 -100.206 -4487.8 9.70499 -74.9399 14.7184 -4087.93 ENERGY: 2449 2580.1390 3619.4656 5559.0898 9.6081 -90605.9764 2231.9205 0.0000 0.0000 0.0000 -76605.7535 0.0000 -76605.7535 -76605.7535 0.0000 -4346.9432 -4331.6127 329585.6008 -4346.9432 -4331.6127 PRESSURE: 2450 -4437.82 -104.724 -74.3631 -104.724 -4510.19 15.1372 -74.3631 15.1372 -4101.92 GPRESSURE: 2450 -4422.08 -108.107 -70.3225 -102.097 -4492.36 8.59763 -72.3532 13.7544 -4087.29 TIMING: 2450 CPU: 25.2885, 0.00992048/step Wall: 25.2885, 0.00992048/step, 0.00427132 hours remaining, 3700.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450 2584.8286 3623.2695 5558.8906 9.7588 -90615.6437 2235.4448 0.0000 0.0000 0.0000 -76603.4513 0.0000 -76603.4513 -76603.4513 0.0000 -4349.9747 -4333.9091 329585.6008 -4349.9747 -4333.9091 LINE MINIMIZER BRACKET: DX 0.000528854 0.00105771 DU -1.21246 2.30217 DUDX -4061.74 -860.321 5582.75 PRESSURE: 2451 -4433.97 -102.005 -75.6965 -102.005 -4505.28 14.9976 -75.6965 14.9976 -4101.7 GPRESSURE: 2451 -4419.46 -104.888 -73.4868 -100.462 -4488.43 9.50605 -74.5335 14.5374 -4087.86 ENERGY: 2451 2580.5226 3619.9158 5559.0565 9.6235 -90607.3372 2232.3797 0.0000 0.0000 0.0000 -76605.8390 0.0000 -76605.8390 -76605.8390 0.0000 -4346.9831 -4331.9200 329585.6008 -4346.9831 -4331.9200 LINE MINIMIZER BRACKET: DX 0.000149819 0.000907889 DU -0.085567 2.38774 DUDX -860.321 48.7795 5582.75 PRESSURE: 2452 -4433.96 -101.964 -75.7208 -101.964 -4505.23 14.9917 -75.7208 14.9917 -4101.74 GPRESSURE: 2452 -4419.43 -104.84 -73.5407 -100.44 -4488.37 9.51823 -74.5709 14.5472 -4087.88 ENERGY: 2452 2580.4800 3619.8695 5559.0598 9.6219 -90607.2046 2232.3332 0.0000 0.0000 0.0000 -76605.8402 0.0000 -76605.8402 -76605.8402 0.0000 -4346.9774 -4331.8930 329585.6008 -4346.9774 -4331.8930 LINE MINIMIZER BRACKET: DX 0.000134837 1.49819e-05 DU -0.0867306 0.00116364 DUDX -860.321 -42.2147 48.7795 PRESSURE: 2453 -4433.96 -101.98 -75.7105 -101.98 -4505.24 14.994 -75.7105 14.994 -4101.74 GPRESSURE: 2453 -4419.44 -104.857 -73.5247 -100.453 -4488.38 9.51705 -74.5583 14.5468 -4087.88 ENERGY: 2453 2580.4875 3619.8776 5559.0592 9.6221 -90607.2310 2232.3414 0.0000 0.0000 0.0000 -76605.8432 0.0000 -76605.8432 -76605.8432 0.0000 -4346.9820 -4331.9014 329585.6008 -4346.9820 -4331.9014 LINE MINIMIZER BRACKET: DX 2.63779e-06 1.23442e-05 DU -0.00297484 0.00413848 DUDX -42.2147 -26.1675 48.7795 PRESSURE: 2454 -4433.96 -101.978 -75.7126 -101.978 -4505.24 14.99 -75.7126 14.99 -4101.74 GPRESSURE: 2454 -4419.44 -104.856 -73.5244 -100.45 -4488.38 9.51141 -74.5593 14.5417 -4087.88 ENERGY: 2454 2580.4909 3619.8814 5559.0589 9.6223 -90607.2412 2232.3452 0.0000 0.0000 0.0000 -76605.8423 0.0000 -76605.8423 -76605.8423 0.0000 -4346.9816 -4331.9025 329585.6008 -4346.9816 -4331.9025 LINE MINIMIZER BRACKET: DX 2.63779e-06 1.23442e-06 DU -0.00297484 0.000847998 DUDX -42.2147 -26.1675 -18.7018 PRESSURE: 2455 -4433.96 -101.98 -75.7105 -101.98 -4505.24 14.994 -75.7105 14.994 -4101.74 GPRESSURE: 2455 -4419.44 -104.857 -73.5247 -100.453 -4488.38 9.51706 -74.5583 14.5468 -4087.88 ENERGY: 2455 2580.4875 3619.8776 5559.0592 9.6221 -90607.2310 2232.3414 0.0000 0.0000 0.0000 -76605.8431 0.0000 -76605.8431 -76605.8431 0.0000 -4346.9820 -4331.9014 329585.6008 -4346.9820 -4331.9014 LINE MINIMIZER REDUCING GRADIENT FROM 8170.25 TO 8.17025 PRESSURE: 2456 -4415.87 -98.8379 -72.3763 -98.8379 -4485.16 16.5161 -72.3763 16.5161 -4073.25 GPRESSURE: 2456 -4416.32 -101.859 -70.09 -97.2736 -4484.47 10.7081 -71.5829 16.5466 -4075.32 ENERGY: 2456 2576.3242 3619.0271 5558.8942 9.6600 -90606.4604 2233.5078 0.0000 0.0000 0.0000 -76609.0471 0.0000 -76609.0471 -76609.0471 0.0000 -4324.7625 -4325.3682 329585.6008 -4324.7625 -4325.3682 PRESSURE: 2457 -4399.33 -95.6036 -69.0762 -95.6036 -4466.87 18.0294 -69.0762 18.0294 -4046.46 GPRESSURE: 2457 -4413.08 -98.8155 -66.6558 -94.0492 -4480.59 11.8994 -68.6059 18.5356 -4062.84 ENERGY: 2457 2573.5111 3618.5362 5558.7539 9.7315 -90605.6287 2234.8522 0.0000 0.0000 0.0000 -76610.2438 0.0000 -76610.2438 -76610.2438 0.0000 -4304.2169 -4318.8355 329585.6008 -4304.2169 -4318.8355 PRESSURE: 2458 -4371.42 -88.8331 -62.5393 -88.8331 -4435.9 21.3494 -62.5393 21.3494 -3997.98 GPRESSURE: 2458 -4406.79 -92.576 -59.7462 -87.4695 -4473.21 14.5869 -62.6273 22.7759 -4038.18 ENERGY: 2458 2571.9339 3618.6326 5558.5474 9.9741 -90604.0490 2238.1003 0.0000 0.0000 0.0000 -76606.8607 0.0000 -76606.8607 -76606.8607 0.0000 -4268.4372 -4306.0594 329585.6008 -4268.4372 -4306.0594 LINE MINIMIZER BRACKET: DX 0.000493927 0.000987853 DU -1.19673 3.38312 DUDX -4299.13 -419.841 7387.13 PRESSURE: 2459 -4396.28 -94.9225 -68.4248 -94.9225 -4463.43 18.3651 -68.4248 18.3651 -4041.28 GPRESSURE: 2459 -4412.49 -98.1794 -65.9732 -93.3765 -4479.83 12.1707 -68.0183 18.9627 -4060.33 ENERGY: 2459 2573.1104 3618.4811 5558.7288 9.7498 -90605.4751 2235.1430 0.0000 0.0000 0.0000 -76610.2620 0.0000 -76610.2620 -76610.2620 0.0000 -4300.3317 -4317.5517 329585.6008 -4300.3317 -4317.5517 LDB: ============= START OF LOAD BALANCING ============== 46.9734 LDB: ============== END OF LOAD BALANCING =============== 46.9736 LDB: =============== DONE WITH MIGRATION ================ 46.9745 LINE MINIMIZER BRACKET: DX 9.87853e-05 0.000889068 DU -0.0182218 3.40134 DUDX -419.841 357.136 7387.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 2460 -4397.3 -95.1434 -68.6288 -95.1434 -4464.57 18.2482 -68.6288 18.2482 -4042.96 GPRESSURE: 2460 -4412.71 -98.3849 -66.1879 -93.5942 -4480.09 12.0747 -68.2017 18.8157 -4061.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2573.2365 3618.4977 5558.7370 9.7436 -90605.5306 2235.0463 0.0000 0.0000 0.0000 -76610.2695 0.0000 -76610.2695 -76610.2695 0.0000 -4301.6107 -4317.9810 329585.6008 -4301.6107 -4317.9810 LINE MINIMIZER BRACKET: DX 6.62151e-05 3.25703e-05 DU -0.0257164 0.00749455 DUDX -419.841 101.048 357.136 PRESSURE: 2461 -4397.51 -95.188 -68.6714 -95.188 -4464.8 18.2251 -68.6714 18.2251 -4043.33 GPRESSURE: 2461 -4412.75 -98.4261 -66.233 -93.6387 -4480.14 12.0562 -68.2402 18.7861 -4061.33 ENERGY: 2461 2573.2638 3618.5014 5558.7387 9.7423 -90605.5412 2235.0261 0.0000 0.0000 0.0000 -76610.2690 0.0000 -76610.2690 -76610.2690 0.0000 -4301.8789 -4318.0698 329585.6008 -4301.8789 -4318.0698 LINE MINIMIZER BRACKET: DX 6.8355e-06 3.25703e-05 DU -0.000539692 0.00749455 DUDX 47.3122 101.048 357.136 PRESSURE: 2462 -4397.3 -95.1434 -68.6288 -95.1434 -4464.57 18.2482 -68.6288 18.2482 -4042.96 GPRESSURE: 2462 -4412.71 -98.3849 -66.1879 -93.5942 -4480.09 12.0747 -68.2017 18.8157 -4061.14 ENERGY: 2462 2573.2365 3618.4977 5558.7370 9.7436 -90605.5306 2235.0463 0.0000 0.0000 0.0000 -76610.2696 0.0000 -76610.2696 -76610.2696 0.0000 -4301.6107 -4317.9810 329585.6008 -4301.6107 -4317.9810 LINE MINIMIZER REDUCING GRADIENT FROM 9315.61 TO 9.31561 PRESSURE: 2463 -4393.7 -97.9415 -68.4302 -97.9415 -4465.55 20.0898 -68.4302 20.0898 -4049.02 GPRESSURE: 2463 -4412.61 -100.491 -66.6021 -95.4074 -4484.95 15.3709 -67.8858 22.1258 -4069.06 ENERGY: 2463 2570.7087 3618.0711 5558.5805 9.8047 -90607.6058 2236.8834 0.0000 0.0000 0.0000 -76613.5574 0.0000 -76613.5574 -76613.5574 0.0000 -4302.7565 -4322.2078 329585.6008 -4302.7565 -4322.2078 PRESSURE: 2464 -4392.13 -100.767 -68.2995 -100.767 -4468.72 21.9245 -68.2995 21.9245 -4056.95 GPRESSURE: 2464 -4412.61 -102.706 -67.0158 -97.3315 -4489.93 18.648 -67.5751 25.4101 -4076.96 ENERGY: 2464 2569.6278 3618.0335 5558.4455 9.8788 -90609.7065 2238.9309 0.0000 0.0000 0.0000 -76614.7899 0.0000 -76614.7899 -76614.7899 0.0000 -4305.9327 -4326.4965 329585.6008 -4305.9327 -4326.4965 PRESSURE: 2465 -4394.91 -106.118 -68.2014 -106.118 -4481.06 25.5779 -68.2014 25.5779 -4078.91 GPRESSURE: 2465 -4412.71 -107.074 -67.8272 -101.125 -4499.7 25.1229 -66.9266 31.8593 -4093.12 ENERGY: 2465 2571.8383 3619.1271 5558.2399 10.0661 -90613.9349 2243.6897 0.0000 0.0000 0.0000 -76610.9739 0.0000 -76610.9739 -76610.9739 0.0000 -4318.2942 -4335.1776 329585.6008 -4318.2942 -4335.1776 LINE MINIMIZER BRACKET: DX 0.000456894 0.000913787 DU -1.23257 3.81599 DUDX -4867.61 -387.731 8698 PRESSURE: 2466 -4392.05 -101.326 -68.2531 -101.326 -4469.52 22.2852 -68.2531 22.2852 -4058.87 GPRESSURE: 2466 -4412.61 -103.15 -67.0724 -97.7179 -4490.85 19.2947 -67.485 26.0574 -4078.64 ENERGY: 2466 2569.5859 3618.0727 5558.4211 9.8951 -90610.1325 2239.3663 0.0000 0.0000 0.0000 -76614.7913 0.0000 -76614.7913 -76614.7913 0.0000 -4306.8143 -4327.3662 329585.6008 -4306.8143 -4327.3662 LINE MINIMIZER BRACKET: DX 9.13787e-05 0.000822409 DU -0.0014095 3.8174 DUDX -387.731 512.223 8698 PRESSURE: 2467 -4392.09 -101.056 -68.2656 -101.056 -4469.13 22.1129 -68.2656 22.1129 -4057.94 GPRESSURE: 2467 -4412.63 -102.936 -67.0357 -97.5325 -4490.41 18.9853 -67.5195 25.7441 -4077.83 ENERGY: 2467 2569.5990 3618.0518 5558.4329 9.8871 -90609.9354 2239.1538 0.0000 0.0000 0.0000 -76614.8108 0.0000 -76614.8108 -76614.8108 0.0000 -4306.3878 -4326.9563 329585.6008 -4306.3878 -4326.9563 LINE MINIMIZER BRACKET: DX 4.7025e-05 4.43537e-05 DU -0.0209089 0.0194994 DUDX -387.731 75.316 512.223 PRESSURE: 2468 -4392.1 -101.035 -68.266 -101.035 -4469.09 22.0889 -68.266 22.0889 -4057.83 GPRESSURE: 2468 -4412.62 -102.921 -67.0308 -97.5204 -4490.36 18.9469 -67.522 25.7054 -4077.74 ENERGY: 2468 2569.6012 3618.0498 5558.4341 9.8863 -90609.9099 2239.1314 0.0000 0.0000 0.0000 -76614.8071 0.0000 -76614.8071 -76614.8071 0.0000 -4306.3382 -4326.9074 329585.6008 -4306.3382 -4326.9074 LINE MINIMIZER BRACKET: DX 4.7025e-06 4.43537e-05 DU -0.0037176 0.0194994 DUDX 28.9141 75.316 512.223 PRESSURE: 2469 -4392.09 -101.056 -68.2656 -101.056 -4469.13 22.1129 -68.2656 22.1129 -4057.94 GPRESSURE: 2469 -4412.63 -102.936 -67.0357 -97.5325 -4490.41 18.9853 -67.5195 25.7441 -4077.83 ENERGY: 2469 2569.5990 3618.0518 5558.4329 9.8871 -90609.9354 2239.1538 0.0000 0.0000 0.0000 -76614.8109 0.0000 -76614.8109 -76614.8109 0.0000 -4306.3878 -4326.9563 329585.6008 -4306.3878 -4326.9563 LINE MINIMIZER REDUCING GRADIENT FROM 7614.84 TO 7.61484 PRESSURE: 2470 -4408.23 -102.341 -67.5352 -102.341 -4485.01 21.5978 -67.5352 21.5978 -4072.68 GPRESSURE: 2470 -4413.17 -103.531 -66.2017 -98.2647 -4488.82 19.8233 -65.5549 25.1946 -4077.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2573.1249 3618.4121 5558.2395 9.8574 -90618.0940 2240.6791 0.0000 0.0000 0.0000 -76617.7810 0.0000 -76617.7810 -76617.7810 0.0000 -4321.9743 -4326.3701 329585.6008 -4321.9743 -4326.3701 PRESSURE: 2471 -4426.07 -103.488 -66.8905 -103.488 -4502.75 21.1195 -66.8905 21.1195 -4089.13 GPRESSURE: 2471 -4413.82 -104.065 -65.3821 -98.9397 -4487.37 20.6818 -63.6161 24.64 -4076.55 ENERGY: 2471 2577.7216 3619.1102 5558.0643 9.8439 -90626.3619 2242.3788 0.0000 0.0000 0.0000 -76619.2431 0.0000 -76619.2431 -76619.2431 0.0000 -4339.3173 -4325.9158 329585.6008 -4339.3173 -4325.9158 PRESSURE: 2472 -4466.52 -105.81 -65.7737 -105.81 -4543.28 20.2951 -65.7737 20.2951 -4127.1 GPRESSURE: 2472 -4415.05 -105.401 -63.717 -100.545 -4484.41 22.4299 -59.7004 23.5396 -4075.79 ENERGY: 2472 2590.1571 3621.5188 5557.7682 9.8653 -90642.9810 2246.3250 0.0000 0.0000 0.0000 -76617.3466 0.0000 -76617.3466 -76617.3466 0.0000 -4378.9665 -4325.0811 329585.6008 -4378.9665 -4325.0811 LINE MINIMIZER BRACKET: DX 0.000503669 0.00100734 DU -1.46206 1.89646 DUDX -4488.67 -1340.33 5046.05 PRESSURE: 2473 -4433.91 -104.028 -66.6456 -104.028 -4510.7 20.9157 -66.6456 20.9157 -4096.51 GPRESSURE: 2473 -4414.04 -104.374 -65.0411 -99.3002 -4486.84 21.0262 -62.8118 24.3937 -4076.39 ENERGY: 2473 2579.9500 3619.4998 5557.9968 9.8430 -90629.8267 2243.1384 0.0000 0.0000 0.0000 -76619.3986 0.0000 -76619.3986 -76619.3986 0.0000 -4347.0390 -4325.7565 329585.6008 -4347.0390 -4325.7565 LINE MINIMIZER BRACKET: DX 0.00020946 0.000797878 DU -0.15558 2.05204 DUDX -1340.33 -23.7099 5046.05 PRESSURE: 2474 -4436.98 -104.226 -66.5647 -104.226 -4513.74 20.8438 -66.5647 20.8438 -4099.34 GPRESSURE: 2474 -4414.13 -104.488 -64.9225 -99.4336 -4486.57 21.1604 -62.5163 24.3024 -4076.28 ENERGY: 2474 2580.8480 3619.6636 5557.9719 9.8435 -90631.1171 2243.4360 0.0000 0.0000 0.0000 -76619.3541 0.0000 -76619.3541 -76619.3541 0.0000 -4350.0196 -4325.6612 329585.6008 -4350.0196 -4325.6612 LINE MINIMIZER BRACKET: DX 0.00020946 7.97878e-05 DU -0.15558 0.0445327 DUDX -1340.33 -23.7099 479.427 PRESSURE: 2475 -4434.22 -104.05 -66.6312 -104.05 -4510.98 20.9096 -66.6312 20.9096 -4096.79 GPRESSURE: 2475 -4414.05 -104.388 -65.0224 -99.3159 -4486.8 21.0409 -62.7764 24.3859 -4076.38 ENERGY: 2475 2580.0386 3619.5158 5557.9943 9.8431 -90629.9522 2243.1679 0.0000 0.0000 0.0000 -76619.3925 0.0000 -76619.3925 -76619.3925 0.0000 -4347.3311 -4325.7428 329585.6008 -4347.3311 -4325.7428 LINE MINIMIZER BRACKET: DX 0.00020946 7.97878e-06 DU -0.15558 0.00617215 DUDX -1340.33 -23.7099 26.5511 PRESSURE: 2476 -4433.95 -104.03 -66.6434 -104.03 -4510.73 20.914 -66.6434 20.914 -4096.54 GPRESSURE: 2476 -4414.04 -104.374 -65.0384 -99.301 -4486.84 21.0267 -62.8076 24.3915 -4076.39 ENERGY: 2476 2579.9589 3619.5014 5557.9965 9.8430 -90629.8406 2243.1413 0.0000 0.0000 0.0000 -76619.3994 0.0000 -76619.3994 -76619.3994 0.0000 -4347.0699 -4325.7568 329585.6008 -4347.0699 -4325.7568 LINE MINIMIZER BRACKET: DX 7.97878e-07 7.1809e-06 DU -0.000809176 0.00698132 DUDX -23.7099 -18.6842 26.5511 PRESSURE: 2477 -4433.97 -104.031 -66.6426 -104.031 -4510.75 20.9129 -66.6426 20.9129 -4096.56 GPRESSURE: 2477 -4414.04 -104.375 -65.0373 -99.3019 -4486.84 21.0276 -62.8049 24.3901 -4076.39 ENERGY: 2477 2579.9668 3619.5029 5557.9963 9.8430 -90629.8521 2243.1440 0.0000 0.0000 0.0000 -76619.3990 0.0000 -76619.3990 -76619.3990 0.0000 -4347.0962 -4325.7557 329585.6008 -4347.0962 -4325.7557 LINE MINIMIZER BRACKET: DX 7.97878e-07 7.1809e-07 DU -0.000809176 0.000412059 DUDX -23.7099 -18.6842 -14.1586 PRESSURE: 2478 -4433.95 -104.03 -66.6434 -104.03 -4510.73 20.914 -66.6434 20.914 -4096.54 GPRESSURE: 2478 -4414.04 -104.374 -65.0384 -99.3011 -4486.84 21.0268 -62.8076 24.3915 -4076.39 ENERGY: 2478 2579.9589 3619.5014 5557.9965 9.8430 -90629.8407 2243.1413 0.0000 0.0000 0.0000 -76619.3995 0.0000 -76619.3995 -76619.3995 0.0000 -4347.0699 -4325.7568 329585.6008 -4347.0699 -4325.7568 LINE MINIMIZER REDUCING GRADIENT FROM 7702.47 TO 7.70247 PRESSURE: 2479 -4436.9 -99.9378 -65.3575 -99.9378 -4513.88 20.7228 -65.3575 20.7228 -4094.66 GPRESSURE: 2479 -4413.59 -101.206 -64.1085 -96.6303 -4487.06 21.7355 -61.3616 24.0226 -4072.42 ENERGY: 2479 2580.9739 3618.4071 5557.7406 9.8020 -90633.8708 2244.6032 0.0000 0.0000 0.0000 -76622.3441 0.0000 -76622.3441 -76622.3441 0.0000 -4348.4793 -4324.3557 329585.6008 -4348.4793 -4324.3557 LDB: ============= START OF LOAD BALANCING ============== 47.1783 LDB: Largest compute 112 load 0.020377 is 12.0% of average load 0.170399 LDB: Average compute 0.005496 is 3.2% of average load 0.170399 LDB: TIME 47.1813 LOAD: AVG 0.170399 MAX 0.184482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.04 MB LDB: TIME 47.1836 LOAD: AVG 0.170399 MAX 0.184482 PROXIES: TOTAL 1144 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3700.04 MB LDB: TIME 47.1857 LOAD: AVG 0.170399 MAX 0.179844 PROXIES: TOTAL 1142 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3700.04 MB LDB: ============== END OF LOAD BALANCING =============== 47.1884 LDB: =============== DONE WITH MIGRATION ================ 47.1902 Info: useSync: 1 useProxySync: 0 PRESSURE: 2480 -4441.34 -95.8224 -64.1806 -95.8224 -4518.84 20.5825 -64.1806 20.5825 -4094.42 GPRESSURE: 2480 -4413.02 -98.0969 -63.2271 -94.023 -4487.39 22.4467 -59.9621 23.6472 -4068.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2583.2164 3617.6807 5557.5077 9.7943 -90637.8960 2246.2426 0.0000 0.0000 0.0000 -76623.4544 0.0000 -76623.4544 -76623.4544 0.0000 -4351.5355 -4322.9962 329585.6008 -4351.5355 -4322.9962 PRESSURE: 2481 -4455.42 -87.4064 -61.9206 -87.4064 -4534.06 20.3095 -61.9206 20.3095 -4098.97 GPRESSURE: 2481 -4412.23 -91.9689 -61.3818 -88.8713 -4488.26 23.7179 -57.0653 22.6887 -4061.37 ENERGY: 2481 2591.3856 3617.3314 5557.1105 9.8788 -90646.1426 2250.0789 0.0000 0.0000 0.0000 -76620.3574 0.0000 -76620.3574 -76620.3574 0.0000 -4362.8155 -4320.6201 329585.6008 -4362.8155 -4320.6201 LINE MINIMIZER BRACKET: DX 0.000498272 0.000996543 DU -1.11027 3.09697 DUDX -4110.51 -510.682 6738.91 PRESSURE: 2482 -4442.44 -94.9726 -63.9643 -94.9726 -4520.11 20.5307 -63.9643 20.5307 -4094.58 GPRESSURE: 2482 -4412.92 -97.4611 -63.0654 -93.4828 -4487.53 22.5578 -59.6941 23.5399 -4067.84 ENERGY: 2482 2583.8121 3617.5796 5557.4638 9.7967 -90638.7292 2246.5924 0.0000 0.0000 0.0000 -76623.4846 0.0000 -76623.4846 -76623.4846 0.0000 -4352.3777 -4322.7615 329585.6008 -4352.3777 -4322.7615 LINE MINIMIZER BRACKET: DX 9.96543e-05 0.000896889 DU -0.0302573 3.12723 DUDX -510.682 211.03 6738.91 PRESSURE: 2483 -4442.24 -95.1516 -64.0131 -95.1516 -4519.86 20.5333 -64.0131 20.5333 -4094.57 GPRESSURE: 2483 -4412.97 -97.5966 -63.1021 -93.5984 -4487.51 22.5285 -59.7539 23.5546 -4068.01 ENERGY: 2483 2583.6860 3617.5991 5557.4727 9.7961 -90638.5765 2246.5201 0.0000 0.0000 0.0000 -76623.5025 0.0000 -76623.5025 -76623.5025 0.0000 -4352.2209 -4322.8308 329585.6008 -4352.2209 -4322.8308 LINE MINIMIZER BRACKET: DX 7.9223e-05 2.04313e-05 DU -0.0481116 0.0178544 DUDX -510.682 62.9968 211.03 PRESSURE: 2484 -4442.14 -95.2205 -64.0253 -95.2205 -4519.75 20.5389 -64.0253 20.5389 -4094.56 GPRESSURE: 2484 -4412.97 -97.6486 -63.1101 -93.6424 -4487.5 22.5207 -59.7699 23.5643 -4068.07 ENERGY: 2484 2583.6376 3617.6069 5557.4762 9.7959 -90638.5100 2246.4921 0.0000 0.0000 0.0000 -76623.5013 0.0000 -76623.5013 -76623.5013 0.0000 -4352.1523 -4322.8492 329585.6008 -4352.1523 -4322.8492 LINE MINIMIZER BRACKET: DX 7.9223e-06 2.04313e-05 DU -0.00114468 0.0178544 DUDX 5.56623 62.9968 211.03 PRESSURE: 2485 -4442.24 -95.1516 -64.0131 -95.1516 -4519.86 20.5333 -64.0131 20.5333 -4094.57 GPRESSURE: 2485 -4412.97 -97.5966 -63.1021 -93.5983 -4487.51 22.5284 -59.7539 23.5546 -4068.01 ENERGY: 2485 2583.6860 3617.5991 5557.4727 9.7961 -90638.5765 2246.5201 0.0000 0.0000 0.0000 -76623.5025 0.0000 -76623.5025 -76623.5025 0.0000 -4352.2209 -4322.8308 329585.6008 -4352.2209 -4322.8308 LINE MINIMIZER REDUCING GRADIENT FROM 8583.95 TO 8.58395 PRESSURE: 2486 -4431.67 -98.5712 -63.6674 -98.5712 -4511.68 24.0766 -63.6674 24.0766 -4091.22 GPRESSURE: 2486 -4413.46 -102.071 -63.7465 -98.2269 -4493.46 25.7092 -60.1474 26.2226 -4075.42 ENERGY: 2486 2579.9768 3615.5021 5557.2305 9.7945 -90636.8938 2247.9873 0.0000 0.0000 0.0000 -76626.4025 0.0000 -76626.4025 -76626.4025 0.0000 -4344.8584 -4327.4459 329585.6008 -4344.8584 -4327.4459 PRESSURE: 2487 -4423.21 -101.85 -63.3603 -101.85 -4505.56 27.634 -63.3603 27.634 -4089.87 GPRESSURE: 2487 -4414.22 -106.516 -64.3402 -102.835 -4499.54 28.8414 -60.4921 28.823 -4083.13 ENERGY: 2487 2577.6747 3613.8374 5557.0090 9.8129 -90635.3754 2249.6603 0.0000 0.0000 0.0000 -76627.3810 0.0000 -76627.3810 -76627.3810 0.0000 -4339.5452 -4332.2984 329585.6008 -4339.5452 -4332.2984 PRESSURE: 2488 -4411.95 -108.221 -62.9621 -108.221 -4499.53 34.942 -62.9621 34.942 -4092.49 GPRESSURE: 2488 -4415.9 -115.616 -65.453 -112.235 -4512.16 35.1057 -61.0778 33.9702 -4098.81 ENERGY: 2488 2577.2924 3611.8055 5556.6282 9.9104 -90632.5049 2253.6548 0.0000 0.0000 0.0000 -76623.2136 0.0000 -76623.2136 -76623.2136 0.0000 -4334.6540 -4342.2929 329585.6008 -4334.6540 -4342.2929 LINE MINIMIZER BRACKET: DX 0.000466494 0.000932988 DU -0.978483 4.16747 DUDX -4214.31 166.136 8995.27 PRESSURE: 2489 -4423.99 -101.511 -63.3835 -101.511 -4506.07 27.2761 -63.3835 27.2761 -4089.91 GPRESSURE: 2489 -4414.16 -106.055 -64.2777 -102.359 -4498.92 28.5299 -60.4551 28.5634 -4082.34 ENERGY: 2489 2577.8417 3613.9845 5557.0302 9.8102 -90635.5239 2249.4835 0.0000 0.0000 0.0000 -76627.3739 0.0000 -76627.3739 -76627.3739 0.0000 -4339.9894 -4331.8077 329585.6008 -4339.9894 -4331.8077 LINE MINIMIZER BRACKET: DX 4.66494e-05 0.000932988 DU -0.00711607 4.16747 DUDX -272.544 166.136 8995.27 PRESSURE: 2490 -4423.42 -101.758 -63.3596 -101.758 -4505.7 27.5381 -63.3596 27.5381 -4089.88 GPRESSURE: 2490 -4414.21 -106.392 -64.3173 -102.708 -4499.39 28.7579 -60.4758 28.7523 -4082.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2577.7169 3613.8753 5557.0145 9.8122 -90635.4191 2249.6140 0.0000 0.0000 0.0000 -76627.3862 0.0000 -76627.3862 -76627.3862 0.0000 -4339.6652 -4332.1763 329585.6008 -4339.6652 -4332.1763 LINE MINIMIZER BRACKET: DX 3.44896e-05 1.21598e-05 DU -0.0122854 0.00516932 DUDX -272.544 51.8074 166.136 PRESSURE: 2491 -4423.47 -101.73 -63.3669 -101.73 -4505.73 27.5116 -63.3669 27.5116 -4089.88 GPRESSURE: 2491 -4414.2 -106.355 -64.3178 -102.669 -4499.33 28.7349 -60.4783 28.7333 -4082.87 ENERGY: 2491 2577.7290 3613.8861 5557.0160 9.8120 -90635.4258 2249.6009 0.0000 0.0000 0.0000 -76627.3817 0.0000 -76627.3817 -76627.3817 0.0000 -4339.6926 -4332.1350 329585.6008 -4339.6926 -4332.1350 LINE MINIMIZER BRACKET: DX 3.44896e-06 1.21598e-05 DU -0.00454854 0.00516932 DUDX 19.3642 51.8074 166.136 PRESSURE: 2492 -4423.42 -101.758 -63.3596 -101.758 -4505.7 27.5381 -63.3596 27.5381 -4089.88 GPRESSURE: 2492 -4414.21 -106.392 -64.3173 -102.708 -4499.39 28.7579 -60.4758 28.7523 -4082.93 ENERGY: 2492 2577.7169 3613.8753 5557.0145 9.8122 -90635.4191 2249.6140 0.0000 0.0000 0.0000 -76627.3862 0.0000 -76627.3862 -76627.3862 0.0000 -4339.6652 -4332.1763 329585.6008 -4339.6652 -4332.1763 LINE MINIMIZER REDUCING GRADIENT FROM 7902.16 TO 7.90216 PRESSURE: 2493 -4411.42 -103.594 -62.3087 -103.594 -4490.69 24.7846 -62.3087 24.7846 -4070.75 GPRESSURE: 2493 -4409.89 -107.261 -63.8074 -104.194 -4493.34 24.883 -59.5837 24.7782 -4072.67 ENERGY: 2493 2575.1459 3612.4648 5556.8240 9.7624 -90634.9704 2250.3935 0.0000 0.0000 0.0000 -76630.3798 0.0000 -76630.3798 -76630.3798 0.0000 -4324.2856 -4325.2984 329585.6008 -4324.2856 -4325.2984 PRESSURE: 2494 -4401.2 -105.335 -61.3357 -105.335 -4477.62 22.2203 -61.3357 22.2203 -4053.37 GPRESSURE: 2494 -4405.63 -108.153 -63.2894 -105.699 -4487.46 21.1421 -58.6821 20.9026 -4062.6 ENERGY: 2494 2573.7254 3611.4107 5556.6506 9.7251 -90634.6447 2251.3645 0.0000 0.0000 0.0000 -76631.7686 0.0000 -76631.7686 -76631.7686 0.0000 -4310.7294 -4318.5651 329585.6008 -4310.7294 -4318.5651 PRESSURE: 2495 -4385.83 -108.467 -59.4583 -108.467 -4456.48 17.0462 -59.4583 17.0462 -4023.45 GPRESSURE: 2495 -4397.11 -109.924 -62.0661 -108.715 -4475.35 13.412 -56.6654 12.8477 -4042.64 ENERGY: 2495 2574.3556 3610.3705 5556.3545 9.6874 -90633.9590 2253.9099 0.0000 0.0000 0.0000 -76629.2811 0.0000 -76629.2811 -76629.2811 0.0000 -4288.5871 -4305.0319 329585.6008 -4288.5871 -4305.0319 LINE MINIMIZER BRACKET: DX 0.000484157 0.000968315 DU -1.38883 2.48747 DUDX -4438.59 -956.821 6091.74 PRESSURE: 2496 -4398.73 -105.787 -61.06 -105.787 -4474.34 21.4727 -61.06 21.4727 -4048.88 GPRESSURE: 2496 -4404.49 -108.392 -63.123 -106.104 -4485.82 20.0621 -58.4076 19.7839 -4059.83 ENERGY: 2496 2573.5389 3611.1860 5556.6064 9.7171 -90634.5351 2251.6619 0.0000 0.0000 0.0000 -76631.8248 0.0000 -76631.8248 -76631.8248 0.0000 -4307.3141 -4316.7135 329585.6008 -4307.3141 -4316.7135 LINE MINIMIZER BRACKET: DX 0.000131393 0.000836921 DU -0.0562402 2.54371 DUDX -956.821 -7.55092 6091.74 LINE MINIMIZER REDUCING GRADIENT FROM 7760.24 TO 7.76024 PRESSURE: 2497 -4404.41 -107.131 -60.453 -107.131 -4482.51 19.9812 -60.453 19.9812 -4046.99 GPRESSURE: 2497 -4403.36 -107.914 -62.592 -106.541 -4484.92 19.5645 -57.813 18.6957 -4051.23 ENERGY: 2497 2576.0676 3611.8806 5556.3970 9.6643 -90641.3276 2252.5271 0.0000 0.0000 0.0000 -76634.7909 0.0000 -76634.7909 -76634.7909 0.0000 -4311.3026 -4313.1691 329585.6008 -4311.3026 -4313.1691 PRESSURE: 2498 -4411.8 -108.303 -59.9272 -108.303 -4492.44 18.4709 -59.9272 18.4709 -4046.77 GPRESSURE: 2498 -4402.28 -107.363 -62.0876 -106.906 -4484.03 18.9985 -57.2386 17.5263 -4042.8 ENERGY: 2498 2579.6802 3612.8754 5556.2075 9.6367 -90648.1987 2253.5866 0.0000 0.0000 0.0000 -76636.2124 0.0000 -76636.2124 -76636.2124 0.0000 -4317.0028 -4309.7015 329585.6008 -4317.0028 -4309.7015 PRESSURE: 2499 -4431.7 -110.484 -59.0144 -110.484 -4517.54 15.4964 -59.0144 15.4964 -4050.94 GPRESSURE: 2499 -4400.28 -106.413 -61.0438 -107.78 -4482.29 17.7945 -56.0484 15.0351 -4025.99 ENERGY: 2499 2590.1796 3615.7668 5555.8879 9.6566 -90662.0711 2256.3178 0.0000 0.0000 0.0000 -76634.2625 0.0000 -76634.2625 -76634.2625 0.0000 -4333.3892 -4302.8538 329585.6008 -4333.3892 -4302.8538 LINE MINIMIZER BRACKET: DX 0.000486243 0.000972485 DU -1.42143 1.9499 DUDX -4527.5 -1272.71 5331.63 PRESSURE: 2500 -4415.07 -108.775 -59.7135 -108.775 -4496.72 17.8816 -59.7135 17.8816 -4047.11 GPRESSURE: 2500 -4401.81 -107.196 -61.8673 -107.092 -4483.65 18.7641 -56.9933 17.0515 -4039.54 TIMING: 2500 CPU: 25.8129, 0.0104889/step Wall: 25.8129, 0.0104889/step, 0.00437037 hours remaining, 3706.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 2581.3760 3613.3427 5556.1392 9.6327 -90650.8517 2254.0518 0.0000 0.0000 0.0000 -76636.3093 0.0000 -76636.3093 -76636.3093 0.0000 -4319.6338 -4308.3324 329585.6008 -4319.6338 -4308.3324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER BRACKET: DX 0.0001888 0.000783685 DU -0.0969574 2.04686 DUDX -1272.71 -1.18621 5331.63 LINE MINIMIZER REDUCING GRADIENT FROM 8353.19 TO 8.35319 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, 3706.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -4416.7 -109.651 -59.3445 -109.651 -4503.31 19.5221 -59.3445 19.5221 -4059.7 GPRESSURE: 2501 -4398.64 -108.246 -62.0977 -108.586 -4484.58 21.7342 -57.762 18.7715 -4045.55 ENERGY: 2501 2582.7146 3614.3887 5555.9295 9.6408 -90657.0096 2255.1397 0.0000 0.0000 0.0000 -76639.1962 0.0000 -76639.1962 -76639.1962 0.0000 -4326.5716 -4309.5914 329585.6008 -4326.5716 -4309.5914 PRESSURE: 2502 -4420.32 -110.421 -58.994 -110.421 -4511.85 21.1333 -58.994 21.1333 -4074.13 GPRESSURE: 2502 -4395.68 -109.305 -62.2939 -110.099 -4485.62 24.6407 -58.4857 20.3995 -4051.77 ENERGY: 2502 2585.3807 3615.8484 5555.7405 9.6731 -90663.3012 2256.4486 0.0000 0.0000 0.0000 -76640.2099 0.0000 -76640.2099 -76640.2099 0.0000 -4335.4328 -4311.0236 329585.6008 -4335.4328 -4311.0236 PRESSURE: 2503 -4432.55 -111.814 -58.6425 -111.814 -4534.54 24.3924 -58.6425 24.3924 -4108.07 GPRESSURE: 2503 -4389.39 -111.635 -62.8522 -113.332 -4487.82 30.3693 -60.087 23.5045 -4064.37 ENERGY: 2503 2594.7065 3620.0108 5555.4242 9.8116 -90675.8535 2259.7639 0.0000 0.0000 0.0000 -76636.1366 0.0000 -76636.1366 -76636.1366 0.0000 -4358.3888 -4313.8633 329585.6008 -4358.3888 -4313.8633 LINE MINIMIZER BRACKET: DX 0.000465285 0.00093057 DU -1.01368 4.0733 DUDX -4151.92 69.8326 8607.37 PRESSURE: 2504 -4419.9 -110.339 -59.0258 -110.339 -4510.95 20.965 -59.0258 20.965 -4072.64 GPRESSURE: 2504 -4396 -109.188 -62.274 -109.937 -4485.56 24.3452 -58.4136 20.232 -4051.17 ENERGY: 2504 2585.0543 3615.6838 5555.7585 9.6688 -90662.6992 2256.3075 0.0000 0.0000 0.0000 -76640.2263 0.0000 -76640.2263 -76640.2263 0.0000 -4334.4992 -4310.9103 329585.6008 -4334.4992 -4310.9103 LINE MINIMIZER BRACKET: DX 0.000418756 4.65285e-05 DU -1.03006 0.0163822 DUDX -4151.92 -353.394 69.8326 PRESSURE: 2505 -4420.01 -110.358 -59.026 -110.358 -4511.19 21.0102 -59.026 21.0102 -4073.02 GPRESSURE: 2505 -4395.92 -109.215 -62.2872 -109.975 -4485.59 24.4228 -58.4395 20.2774 -4051.33 ENERGY: 2505 2585.1348 3615.7246 5555.7540 9.6698 -90662.8564 2256.3426 0.0000 0.0000 0.0000 -76640.2305 0.0000 -76640.2305 -76640.2305 0.0000 -4334.7389 -4310.9462 329585.6008 -4334.7389 -4310.9462 LINE MINIMIZER BRACKET: DX 1.16536e-05 3.48748e-05 DU -0.00418252 0.0205647 DUDX -353.394 -247.364 69.8326 PRESSURE: 2506 -4420.04 -110.363 -59.0257 -110.363 -4511.28 21.029 -59.0257 21.029 -4073.19 GPRESSURE: 2506 -4395.87 -109.223 -62.2921 -109.989 -4485.59 24.4552 -58.4503 20.2958 -4051.4 ENERGY: 2506 2585.1707 3615.7427 5555.7520 9.6703 -90662.9177 2256.3582 0.0000 0.0000 0.0000 -76640.2237 0.0000 -76640.2237 -76640.2237 0.0000 -4334.8356 -4310.9528 329585.6008 -4334.8356 -4310.9528 LINE MINIMIZER BRACKET: DX 1.16536e-05 5.15318e-06 DU -0.00418252 0.00672459 DUDX -353.394 -247.364 -200.478 PRESSURE: 2507 -4420.01 -110.358 -59.026 -110.358 -4511.19 21.0102 -59.026 21.0102 -4073.02 GPRESSURE: 2507 -4395.92 -109.215 -62.2872 -109.975 -4485.59 24.4228 -58.4395 20.2775 -4051.33 ENERGY: 2507 2585.1348 3615.7246 5555.7540 9.6698 -90662.8564 2256.3426 0.0000 0.0000 0.0000 -76640.2305 0.0000 -76640.2305 -76640.2305 0.0000 -4334.7389 -4310.9462 329585.6008 -4334.7389 -4310.9462 LINE MINIMIZER REDUCING GRADIENT FROM 7940.73 TO 7.94073 PRESSURE: 2508 -4409.61 -108.056 -57.7922 -108.056 -4499.66 16.5919 -57.7922 16.5919 -4055.72 GPRESSURE: 2508 -4393.96 -107.424 -61.6375 -109.077 -4484.29 19.9154 -58.1915 14.6546 -4045.07 ENERGY: 2508 2581.9159 3615.5804 5555.5768 9.6701 -90662.6434 2256.8049 0.0000 0.0000 0.0000 -76643.0954 0.0000 -76643.0954 -76643.0954 0.0000 -4321.6644 -4307.7777 329585.6008 -4321.6644 -4307.7777 PRESSURE: 2509 -4400.86 -105.634 -56.6398 -105.634 -4490.04 12.2408 -56.6398 12.2408 -4040.14 GPRESSURE: 2509 -4391.99 -105.626 -61.0318 -108.168 -4483.18 15.4384 -57.9778 9.04779 -4038.99 ENERGY: 2509 2579.9070 3615.8007 5555.4179 9.6861 -90662.5362 2257.4751 0.0000 0.0000 0.0000 -76644.2493 0.0000 -76644.2493 -76644.2493 0.0000 -4310.3469 -4304.7195 329585.6008 -4310.3469 -4304.7195 PRESSURE: 2510 -4388.5 -100.484 -54.5236 -100.484 -4475.89 3.74016 -54.5236 3.74016 -4013.71 GPRESSURE: 2510 -4388.1 -102.069 -59.8819 -106.394 -4480.93 6.5919 -57.5708 -2.14934 -4026.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2579.5165 3617.3341 5555.1556 9.7656 -90662.4189 2259.4682 0.0000 0.0000 0.0000 -76641.1790 0.0000 -76641.1790 -76641.1790 0.0000 -4292.6996 -4298.6435 329585.6008 -4292.6996 -4298.6435 LINE MINIMIZER BRACKET: DX 0.000481138 0.000962276 DU -1.15397 3.07031 DUDX -4257.03 -563.196 6877.52 PRESSURE: 2511 -4399.26 -105.116 -56.423 -105.116 -4488.32 11.4107 -56.423 11.4107 -4037.25 GPRESSURE: 2511 -4391.54 -105.245 -60.9205 -107.966 -4482.96 14.5802 -57.94 7.96033 -4037.82 ENERGY: 2511 2579.6503 3615.8885 5555.3884 9.6912 -90662.5137 2257.6347 0.0000 0.0000 0.0000 -76644.2607 0.0000 -76644.2607 -76644.2607 0.0000 -4308.2777 -4304.1044 329585.6008 -4308.2777 -4304.1044 LINE MINIMIZER BRACKET: DX 9.62276e-05 0.000866049 DU -0.0113722 3.08169 DUDX -563.196 177.207 6877.52 PRESSURE: 2512 -4399.74 -105.263 -56.481 -105.263 -4488.83 11.6694 -56.481 11.6694 -4038.13 GPRESSURE: 2512 -4391.68 -105.35 -60.9467 -108.017 -4483.03 14.8474 -57.9442 8.29532 -4038.18 ENERGY: 2512 2579.7222 3615.8606 5555.3972 9.6896 -90662.5271 2257.5860 0.0000 0.0000 0.0000 -76644.2715 0.0000 -76644.2715 -76644.2715 0.0000 -4308.8992 -4304.2970 329585.6008 -4308.8992 -4304.2970 LINE MINIMIZER BRACKET: DX 6.73634e-05 2.88642e-05 DU -0.0222189 0.0108467 DUDX -563.196 -44.937 177.207 PRESSURE: 2513 -4399.7 -105.252 -56.4743 -105.252 -4488.77 11.6478 -56.4743 11.6478 -4038.04 GPRESSURE: 2513 -4391.67 -105.344 -60.9434 -108.016 -4483.02 14.8255 -57.9426 8.26639 -4038.14 ENERGY: 2513 2579.7148 3615.8634 5555.3963 9.6897 -90662.5252 2257.5908 0.0000 0.0000 0.0000 -76644.2702 0.0000 -76644.2702 -76644.2702 0.0000 -4308.8361 -4304.2770 329585.6008 -4308.8361 -4304.2770 LINE MINIMIZER BRACKET: DX 6.73634e-05 2.88642e-06 DU -0.0222189 0.00137473 DUDX -563.196 -44.937 -22.7193 PRESSURE: 2514 -4399.74 -105.263 -56.481 -105.263 -4488.83 11.6694 -56.481 11.6694 -4038.13 GPRESSURE: 2514 -4391.68 -105.35 -60.9467 -108.017 -4483.03 14.8474 -57.9442 8.29533 -4038.18 ENERGY: 2514 2579.7222 3615.8606 5555.3972 9.6896 -90662.5271 2257.5860 0.0000 0.0000 0.0000 -76644.2716 0.0000 -76644.2716 -76644.2716 0.0000 -4308.8992 -4304.2970 329585.6008 -4308.8992 -4304.2970 LINE MINIMIZER REDUCING GRADIENT FROM 7341.08 TO 7.34108 PRESSURE: 2515 -4391.53 -107.574 -56.1064 -107.574 -4480.71 11.1669 -56.1064 11.1669 -4025.22 GPRESSURE: 2515 -4393.2 -106.301 -59.703 -109.945 -4483.7 14.2078 -57.3106 7.01576 -4035.6 ENERGY: 2515 2576.2256 3615.6836 5555.2185 9.6685 -90661.8991 2258.0274 0.0000 0.0000 0.0000 -76647.0756 0.0000 -76647.0756 -76647.0756 0.0000 -4299.1510 -4304.1670 329585.6008 -4299.1510 -4304.1670 PRESSURE: 2516 -4384.87 -109.763 -55.7217 -109.763 -4474.25 10.6436 -55.7217 10.6436 -4013.99 GPRESSURE: 2516 -4394.66 -107.225 -58.4354 -111.849 -4484.45 13.5221 -56.6442 5.68165 -4033.27 ENERGY: 2516 2573.7145 3615.8464 5555.0641 9.6694 -90661.3637 2258.6668 0.0000 0.0000 0.0000 -76648.4025 0.0000 -76648.4025 -76648.4025 0.0000 -4291.0371 -4304.1263 329585.6008 -4291.0371 -4304.1263 PRESSURE: 2517 -4376.51 -114.002 -55.0835 -114.002 -4465.78 9.62131 -55.0835 9.62131 -3995.81 GPRESSURE: 2517 -4397.8 -109.238 -55.9776 -115.82 -4485.6 12.1035 -55.3451 2.90922 -4028.52 ENERGY: 2517 2571.6565 3617.1891 5554.8283 9.7370 -90660.2938 2260.5648 0.0000 0.0000 0.0000 -76646.3181 0.0000 -76646.3181 -76646.3181 0.0000 -4279.3670 -4303.9738 329585.6008 -4279.3670 -4303.9738 LINE MINIMIZER BRACKET: DX 0.000490457 0.000980914 DU -1.32691 2.08444 DUDX -4222.12 -1090.93 5227.38 PRESSURE: 2518 -4382.98 -110.525 -55.614 -110.525 -4472.39 10.4524 -55.614 10.4524 -4010.46 GPRESSURE: 2518 -4395.18 -107.582 -58.0213 -112.539 -4484.66 13.2723 -56.4332 5.20591 -4032.42 ENERGY: 2518 2573.0867 3615.9787 5555.0173 9.6747 -90661.1639 2258.9298 0.0000 0.0000 0.0000 -76648.4768 0.0000 -76648.4768 -76648.4768 0.0000 -4288.6090 -4304.0860 329585.6008 -4288.6090 -4304.0860 LINE MINIMIZER BRACKET: DX 0.000166377 0.000814537 DU -0.0742427 2.15868 DUDX -1090.93 -25.4013 5227.38 PRESSURE: 2519 -4382.12 -110.902 -55.5517 -110.902 -4471.55 10.3695 -55.5517 10.3695 -4008.81 GPRESSURE: 2519 -4395.42 -107.765 -57.8097 -112.885 -4484.78 13.1589 -56.3176 4.98122 -4032.03 ENERGY: 2519 2572.8208 3616.0577 5554.9954 9.6782 -90661.0730 2259.0672 0.0000 0.0000 0.0000 -76648.4538 0.0000 -76648.4538 -76648.4538 0.0000 -4287.4920 -4304.0746 329585.6008 -4287.4920 -4304.0746 LINE MINIMIZER BRACKET: DX 0.000166377 8.14537e-05 DU -0.0742427 0.0230137 DUDX -1090.93 -25.4013 496.999 PRESSURE: 2520 -4382.89 -110.562 -55.6036 -110.562 -4472.29 10.4462 -55.6036 10.4462 -4010.28 GPRESSURE: 2520 -4395.19 -107.599 -57.9956 -112.573 -4484.67 13.2629 -56.4173 5.18577 -4032.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2573.0589 3615.9861 5555.0150 9.6750 -90661.1490 2258.9433 0.0000 0.0000 0.0000 -76648.4706 0.0000 -76648.4706 -76648.4706 0.0000 -4288.4885 -4304.0779 329585.6008 -4288.4885 -4304.0779 LINE MINIMIZER BRACKET: DX 0.000166377 8.14537e-06 DU -0.0742427 0.00616215 DUDX -1090.93 -25.4013 26.8412 PRESSURE: 2521 -4382.97 -110.53 -55.6158 -110.53 -4472.38 10.4525 -55.6158 10.4525 -4010.44 GPRESSURE: 2521 -4395.17 -107.584 -58.0216 -112.543 -4484.67 13.2721 -56.4344 5.20441 -4032.41 ENERGY: 2521 2573.0839 3615.9794 5555.0170 9.6748 -90661.1605 2258.9311 0.0000 0.0000 0.0000 -76648.4743 0.0000 -76648.4743 -76648.4743 0.0000 -4288.5946 -4304.0829 329585.6008 -4288.5946 -4304.0829 LINE MINIMIZER BRACKET: DX 0.000166377 8.14537e-07 DU -0.0742427 0.00252398 DUDX -1090.93 -25.4013 -20.1588 PRESSURE: 2522 -4382.98 -110.525 -55.614 -110.525 -4472.39 10.4524 -55.614 10.4524 -4010.46 GPRESSURE: 2522 -4395.18 -107.582 -58.0213 -112.539 -4484.66 13.2723 -56.4332 5.20591 -4032.42 ENERGY: 2522 2573.0867 3615.9787 5555.0173 9.6747 -90661.1639 2258.9298 0.0000 0.0000 0.0000 -76648.4768 0.0000 -76648.4768 -76648.4768 0.0000 -4288.6090 -4304.0860 329585.6008 -4288.6090 -4304.0860 LINE MINIMIZER REDUCING GRADIENT FROM 8217.5 TO 8.2175 PRESSURE: 2523 -4385.9 -110.033 -56.3923 -110.033 -4475.83 11.1744 -56.3923 11.1744 -4028.55 GPRESSURE: 2523 -4394.12 -107.001 -57.2368 -111.793 -4481.6 14.5616 -57.1619 6.5222 -4041.85 ENERGY: 2523 2573.8454 3616.9861 5554.8267 9.6698 -90666.6009 2260.0183 0.0000 0.0000 0.0000 -76651.2546 0.0000 -76651.2546 -76651.2546 0.0000 -4296.7604 -4305.8570 329585.6008 -4296.7604 -4305.8570 PRESSURE: 2524 -4390.74 -109.337 -57.2664 -109.337 -4481.13 12.0041 -57.2664 12.0041 -4048.34 GPRESSURE: 2524 -4393.2 -106.308 -56.556 -110.927 -4478.62 15.95 -58.0007 7.92814 -4051.32 ENERGY: 2524 2575.8991 3618.3805 5554.6583 9.6826 -90672.1172 2261.3335 0.0000 0.0000 0.0000 -76652.1632 0.0000 -76652.1632 -76652.1632 0.0000 -4306.7334 -4307.7137 329585.6008 -4306.7334 -4307.7137 PRESSURE: 2525 -4405.75 -107.747 -58.9702 -107.747 -4497.11 13.7866 -58.9702 13.7866 -4093.3 GPRESSURE: 2525 -4391.34 -105.01 -55.1826 -109.296 -4472.71 18.8354 -59.6296 10.8028 -4070.7 ENERGY: 2525 2583.9157 3622.3295 5554.3878 9.7611 -90683.3300 2264.6740 0.0000 0.0000 0.0000 -76648.2618 0.0000 -76648.2618 -76648.2618 0.0000 -4332.0509 -4311.5867 329585.6008 -4332.0509 -4311.5867 LINE MINIMIZER BRACKET: DX 0.00045972 0.00091944 DU -0.908637 3.9014 DUDX -4078.19 84.8804 8511.46 PRESSURE: 2526 -4390.2 -109.406 -57.1856 -109.406 -4480.5 11.9206 -57.1856 11.9206 -4046.31 GPRESSURE: 2526 -4393.32 -106.372 -56.6306 -111.009 -4478.9 15.8114 -57.9221 7.78684 -4050.4 ENERGY: 2526 2575.6353 3618.2236 5554.6741 9.6805 -90671.5761 2261.1916 0.0000 0.0000 0.0000 -76652.1709 0.0000 -76652.1709 -76652.1709 0.0000 -4305.6707 -4307.5406 329585.6008 -4305.6707 -4307.5406 LINE MINIMIZER BRACKET: DX 0.000413748 4.5972e-05 DU -0.916321 0.00768427 DUDX -4078.19 -332.511 84.8804 PRESSURE: 2527 -4390.36 -109.383 -57.205 -109.383 -4480.71 11.953 -57.205 11.953 -4046.97 GPRESSURE: 2527 -4393.27 -106.35 -56.5987 -110.981 -4478.81 15.8619 -57.9406 7.83899 -4050.7 ENERGY: 2527 2575.7217 3618.2754 5554.6688 9.6812 -90671.7511 2261.2386 0.0000 0.0000 0.0000 -76652.1655 0.0000 -76652.1655 -76652.1655 0.0000 -4306.0165 -4307.5920 329585.6008 -4306.0165 -4307.5920 LINE MINIMIZER BRACKET: DX 0.000413748 1.52965e-05 DU -0.916321 0.00545796 DUDX -4078.19 -332.511 -193.726 PRESSURE: 2528 -4390.2 -109.406 -57.1856 -109.406 -4480.5 11.9206 -57.1856 11.9206 -4046.31 GPRESSURE: 2528 -4393.32 -106.372 -56.6306 -111.009 -4478.9 15.8114 -57.9221 7.78685 -4050.4 ENERGY: 2528 2575.6353 3618.2236 5554.6741 9.6805 -90671.5761 2261.1916 0.0000 0.0000 0.0000 -76652.1709 0.0000 -76652.1709 -76652.1709 0.0000 -4305.6707 -4307.5406 329585.6008 -4305.6707 -4307.5406 LINE MINIMIZER REDUCING GRADIENT FROM 7414.69 TO 7.41469 PRESSURE: 2529 -4406.16 -108.562 -57.0728 -108.562 -4491.28 9.73898 -57.0728 9.73898 -4053.99 GPRESSURE: 2529 -4398.57 -107.328 -56.0835 -111.053 -4480.75 14.2231 -58.4526 6.82301 -4047.37 ENERGY: 2529 2578.9290 3619.0958 5554.5149 9.6126 -90679.1026 2261.9819 0.0000 0.0000 0.0000 -76654.9684 0.0000 -76654.9684 -76654.9684 0.0000 -4317.1427 -4308.8960 329585.6008 -4317.1427 -4308.8960 PRESSURE: 2530 -4423.81 -107.631 -56.9134 -107.631 -4503.47 7.60011 -56.9134 7.60011 -4063.38 GPRESSURE: 2530 -4403.95 -108.277 -55.5054 -111.087 -4482.45 12.6679 -58.953 5.87264 -4044.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2583.2899 3620.3240 5554.3730 9.5555 -90686.6999 2262.9686 0.0000 0.0000 0.0000 -76656.1890 0.0000 -76656.1890 -76656.1890 0.0000 -4330.2190 -4310.3225 329585.6008 -4330.2190 -4310.3225 PRESSURE: 2531 -4463.68 -105.401 -56.5704 -105.401 -4532.61 3.41974 -56.5704 3.41974 -4086.77 GPRESSURE: 2531 -4414.55 -110.048 -54.3796 -111.002 -4485.96 9.61291 -59.9592 4.00088 -4039.15 ENERGY: 2531 2595.2219 3623.8457 5554.1408 9.4736 -90701.9821 2265.5535 0.0000 0.0000 0.0000 -76653.7465 0.0000 -76653.7465 -76653.7465 0.0000 -4361.0194 -4313.2210 329585.6008 -4361.0194 -4313.2210 LINE MINIMIZER BRACKET: DX 0.000489808 0.000979616 DU -1.2206 2.44247 DUDX -4120.66 -816.66 5840.83 PRESSURE: 2532 -4428.4 -107.405 -56.8697 -107.405 -4506.72 7.04907 -56.8697 7.04907 -4065.95 GPRESSURE: 2532 -4405.27 -108.527 -55.3654 -111.111 -4482.88 12.259 -59.0784 5.61267 -4043.91 ENERGY: 2532 2584.5302 3620.6817 5554.3406 9.5431 -90688.5853 2263.2428 0.0000 0.0000 0.0000 -76656.2470 0.0000 -76656.2470 -76656.2470 0.0000 -4333.6915 -4310.6850 329585.6008 -4333.6915 -4310.6850 LINE MINIMIZER BRACKET: DX 0.00012085 0.000858766 DU -0.0579791 2.50045 DUDX -816.66 0.546111 5840.83 LINE MINIMIZER REDUCING GRADIENT FROM 7396.7 TO 7.3967 PRESSURE: 2533 -4426.17 -109.086 -56.088 -109.086 -4501.2 7.80273 -56.088 7.80273 -4058.64 GPRESSURE: 2533 -4405.7 -111.024 -55.2053 -112.756 -4483.89 12.5369 -58.9072 5.97531 -4040.27 ENERGY: 2533 2583.2565 3619.8283 5554.2274 9.4691 -90689.5293 2263.7029 0.0000 0.0000 0.0000 -76659.0451 0.0000 -76659.0451 -76659.0451 0.0000 -4328.6714 -4309.9545 329585.6008 -4328.6714 -4309.9545 PRESSURE: 2534 -4425.58 -110.744 -55.3859 -110.744 -4497.18 8.60302 -55.3859 8.60302 -4052.68 GPRESSURE: 2534 -4406.1 -113.562 -55.1414 -114.433 -4484.8 12.8412 -58.8186 6.35987 -4036.49 ENERGY: 2534 2583.0340 3619.2848 5554.1350 9.4201 -90690.4070 2264.3643 0.0000 0.0000 0.0000 -76660.1688 0.0000 -76660.1688 -76660.1688 0.0000 -4325.1459 -4309.1286 329585.6008 -4325.1459 -4309.1286 PRESSURE: 2535 -4429.48 -113.874 -53.8874 -113.874 -4494.1 10.3487 -53.8874 10.3487 -4045.35 GPRESSURE: 2535 -4407.01 -118.656 -54.9449 -117.816 -4486.74 13.5112 -58.5654 7.17796 -4028.99 ENERGY: 2535 2585.7401 3619.1282 5554.0119 9.3965 -90692.3218 2266.3151 0.0000 0.0000 0.0000 -76657.7300 0.0000 -76657.7300 -76657.7300 0.0000 -4322.9766 -4307.5828 329585.6008 -4322.9766 -4307.5828 LINE MINIMIZER BRACKET: DX 0.000476538 0.000953075 DU -1.12375 2.43879 DUDX -4096.93 -789.692 5864.2 PRESSURE: 2536 -4425.73 -111.103 -55.2167 -111.103 -4496.45 8.76442 -55.2167 8.76442 -4051.51 GPRESSURE: 2536 -4406.24 -114.138 -55.1272 -114.809 -4485 12.8819 -58.798 6.41806 -4035.61 ENERGY: 2536 2583.1345 3619.2018 5554.1162 9.4122 -90690.6316 2264.5503 0.0000 0.0000 0.0000 -76660.2167 0.0000 -76660.2167 -76660.2167 0.0000 -4324.5637 -4308.9507 329585.6008 -4324.5637 -4308.9507 LINE MINIMIZER BRACKET: DX 0.000112382 0.000840693 DU -0.04789 2.48668 DUDX -789.692 -8.31431 5864.2 PRESSURE: 2537 -4425.89 -111.406 -55.0726 -111.406 -4495.94 8.90213 -55.0726 8.90213 -4050.67 GPRESSURE: 2537 -4406.33 -114.61 -55.0956 -115.127 -4485.13 12.9268 -58.761 6.47946 -4034.93 ENERGY: 2537 2583.2479 3619.1510 5554.1029 9.4071 -90690.7825 2264.6970 0.0000 0.0000 0.0000 -76660.1766 0.0000 -76660.1766 -76660.1766 0.0000 -4324.1651 -4308.7965 329585.6008 -4324.1651 -4308.7965 LINE MINIMIZER BRACKET: DX 0.000112382 8.40693e-05 DU -0.04789 0.0400562 DUDX -789.692 -8.31431 576.63 PRESSURE: 2538 -4425.73 -111.143 -55.2117 -111.143 -4496.39 8.78355 -55.2117 8.78355 -4051.4 GPRESSURE: 2538 -4406.24 -114.195 -55.1343 -114.852 -4485 12.8918 -58.8033 6.43111 -4035.52 ENERGY: 2538 2583.1444 3619.1963 5554.1148 9.4116 -90690.6327 2264.5647 0.0000 0.0000 0.0000 -76660.2009 0.0000 -76660.2009 -76660.2009 0.0000 -4324.5053 -4308.9187 329585.6008 -4324.5053 -4308.9187 LINE MINIMIZER BRACKET: DX 0.000112382 8.40693e-06 DU -0.04789 0.0158034 DUDX -789.692 -8.31431 50.1679 PRESSURE: 2539 -4425.74 -111.106 -55.2167 -111.106 -4496.45 8.76275 -55.2167 8.76275 -4051.5 GPRESSURE: 2539 -4406.25 -114.144 -55.1283 -114.813 -4485.01 12.8794 -58.7992 6.41578 -4035.6 ENERGY: 2539 2583.1355 3619.2012 5554.1161 9.4121 -90690.6362 2264.5517 0.0000 0.0000 0.0000 -76660.2196 0.0000 -76660.2196 -76660.2196 0.0000 -4324.5631 -4308.9526 329585.6008 -4324.5631 -4308.9526 LINE MINIMIZER BRACKET: DX 8.40693e-07 7.56624e-06 DU -0.00288719 0.0186906 DUDX -8.31431 -2.46206 50.1679 LINE MINIMIZER REDUCING GRADIENT FROM 7768.19 TO 7.76819 PRESSURE: 2540 -4409.64 -108.932 -54.1665 -108.932 -4481.2 9.26164 -54.1665 9.26164 -4045.46 GPRESSURE: 2540 -4402.63 -111.548 -53.8312 -111.914 -4482.32 11.6775 -57.355 4.80445 -4037.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2578.8297 3617.4875 5554.0016 9.4046 -90687.8111 2265.1750 0.0000 0.0000 0.0000 -76662.9126 0.0000 -76662.9126 -76662.9126 0.0000 -4312.0989 -4307.3937 329585.6008 -4312.0989 -4307.3937 PRESSURE: 2541 -4395.3 -106.679 -53.0088 -106.679 -4467.57 9.84128 -53.0088 9.84128 -4041.11 GPRESSURE: 2541 -4399.02 -108.937 -52.4387 -108.998 -4479.54 10.5515 -55.8088 3.25334 -4038.97 ENERGY: 2541 2575.8155 3616.1065 5553.9043 9.4130 -90684.9983 2266.0112 0.0000 0.0000 0.0000 -76663.7479 0.0000 -76663.7479 -76663.7479 0.0000 -4301.3259 -4305.8437 329585.6008 -4301.3259 -4305.8437 PRESSURE: 2542 -4371.96 -102.005 -50.7117 -102.005 -4445.46 11.2859 -50.7117 11.2859 -4037.62 GPRESSURE: 2542 -4391.87 -103.743 -49.665 -103.171 -4473.98 8.52875 -52.7296 0.378561 -4042.9 ENERGY: 2542 2573.6717 3614.3451 5553.7611 9.4780 -90679.5651 2268.3456 0.0000 0.0000 0.0000 -76659.9636 0.0000 -76659.9636 -76659.9636 0.0000 -4285.0119 -4302.9177 329585.6008 -4285.0119 -4302.9177 LINE MINIMIZER BRACKET: DX 0.000462363 0.000924726 DU -0.835241 3.7843 DUDX -3818.53 145.283 8141.75 PRESSURE: 2543 -4396.65 -106.935 -53.1234 -106.935 -4468.85 9.79343 -53.1234 9.79343 -4041.45 GPRESSURE: 2543 -4399.37 -109.225 -52.5763 -109.32 -4479.82 10.6733 -55.963 3.41954 -4038.78 ENERGY: 2543 2576.0587 3616.2296 5553.9132 9.4114 -90685.2707 2265.9178 0.0000 0.0000 0.0000 -76663.7398 0.0000 -76663.7398 -76663.7398 0.0000 -4302.3175 -4305.9886 329585.6008 -4302.3175 -4305.9886 LINE MINIMIZER BRACKET: DX 4.62363e-05 0.000924726 DU -0.00807485 3.7843 DUDX -251.989 145.283 8141.75 PRESSURE: 2544 -4395.6 -106.745 -53.036 -106.745 -4467.85 9.83127 -53.036 9.83127 -4041.18 GPRESSURE: 2544 -4399.08 -109.011 -52.471 -109.079 -4479.59 10.5798 -55.845 3.2917 -4038.92 ENERGY: 2544 2575.8696 3616.1342 5553.9063 9.4126 -90685.0518 2265.9898 0.0000 0.0000 0.0000 -76663.7393 0.0000 -76663.7393 -76663.7393 0.0000 -4301.5397 -4305.8667 329585.6008 -4301.5397 -4305.8667 LINE MINIMIZER BRACKET: DX 1.04983e-05 0.000924726 DU -0.00856889 3.7843 DUDX 55.0551 145.283 8141.75 PRESSURE: 2545 -4395.3 -106.679 -53.0088 -106.679 -4467.57 9.84128 -53.0088 9.84128 -4041.11 GPRESSURE: 2545 -4399.02 -108.937 -52.4387 -108.998 -4479.54 10.5515 -55.8088 3.25334 -4038.97 ENERGY: 2545 2575.8155 3616.1065 5553.9043 9.4130 -90684.9983 2266.0112 0.0000 0.0000 0.0000 -76663.7479 0.0000 -76663.7479 -76663.7479 0.0000 -4301.3259 -4305.8437 329585.6008 -4301.3259 -4305.8437 LINE MINIMIZER REDUCING GRADIENT FROM 7740.79 TO 7.74079 PRESSURE: 2546 -4395.47 -107.664 -51.7831 -107.664 -4466.39 10.8833 -51.7831 10.8833 -4030.01 GPRESSURE: 2546 -4403.34 -109.617 -50.39 -110.461 -4480.73 10.7129 -53.5652 3.06795 -4029.35 ENERGY: 2546 2574.9795 3615.1331 5553.7547 9.4168 -90686.3498 2266.5503 0.0000 0.0000 0.0000 -76666.5153 0.0000 -76666.5153 -76666.5153 0.0000 -4297.2917 -4304.4735 329585.6008 -4297.2917 -4304.4735 PRESSURE: 2547 -4397.6 -108.618 -50.6327 -108.618 -4467.01 11.9949 -50.6327 11.9949 -4020.5 GPRESSURE: 2547 -4407.85 -110.325 -48.4116 -111.946 -4481.94 10.9328 -51.3931 2.93088 -4019.68 ENERGY: 2547 2575.2036 3614.4646 5553.6193 9.4259 -90687.7832 2267.3030 0.0000 0.0000 0.0000 -76667.7667 0.0000 -76667.7667 -76667.7667 0.0000 -4295.0341 -4303.1601 329585.6008 -4295.0341 -4303.1601 PRESSURE: 2548 -4406.82 -110.313 -48.2082 -110.313 -4473.38 14.2438 -48.2082 14.2438 -4006.48 GPRESSURE: 2548 -4416.55 -111.742 -44.3318 -114.904 -4484.2 11.353 -46.8841 2.61663 -4000.43 ENERGY: 2548 2578.8518 3614.0433 5553.3907 9.4602 -90690.6625 2269.4703 0.0000 0.0000 0.0000 -76665.4461 0.0000 -76665.4461 -76665.4461 0.0000 -4295.5589 -4300.3946 329585.6008 -4295.5589 -4300.3946 LINE MINIMIZER BRACKET: DX 0.000456294 0.000912588 DU -1.25139 2.32058 DUDX -4340.96 -922.618 5992.83 PRESSURE: 2549 -4398.44 -108.889 -50.3079 -108.889 -4467.41 12.2425 -50.3079 12.2425 -4018.2 GPRESSURE: 2549 -4409.03 -110.54 -47.8691 -112.373 -4482.2 10.9422 -50.7928 2.84149 -4017.07 ENERGY: 2549 2575.4425 3614.3380 5553.5856 9.4293 -90688.1360 2267.5401 0.0000 0.0000 0.0000 -76667.8005 0.0000 -76667.8005 -76667.8005 0.0000 -4294.6819 -4302.7696 329585.6008 -4294.6819 -4302.7696 LINE MINIMIZER BRACKET: DX 0.00012148 0.000791109 DU -0.0338293 2.35441 DUDX -922.618 -8.98354 5992.83 PRESSURE: 2550 -4399.03 -109.035 -50.0835 -109.035 -4467.84 12.4354 -50.0835 12.4354 -4016.86 GPRESSURE: 2550 -4409.78 -110.655 -47.5031 -112.621 -4482.48 10.979 -50.3907 2.81435 -4015.46 TIMING: 2550 CPU: 26.3258, 0.0102579/step Wall: 26.3258, 0.0102579/step, 0.00413166 hours remaining, 3706.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550 2575.6386 3614.2673 5553.5642 9.4316 -90688.4176 2267.7028 0.0000 0.0000 0.0000 -76667.8130 0.0000 -76667.8130 -76667.8130 0.0000 -4294.5773 -4302.5730 329585.6008 -4294.5773 -4302.5730 LINE MINIMIZER BRACKET: DX 7.91109e-05 0.000711998 DU -0.0125114 2.36692 DUDX -8.98354 586.888 5992.83 PRESSURE: 2551 -4398.8 -108.974 -50.1732 -108.974 -4467.68 12.3701 -50.1732 12.3701 -4017.39 GPRESSURE: 2551 -4409.49 -110.606 -47.6486 -112.52 -4482.39 10.9751 -50.5515 2.8359 -4016.1 ENERGY: 2551 2575.5575 3614.2940 5553.5726 9.4307 -90688.3153 2267.6379 0.0000 0.0000 0.0000 -76667.8225 0.0000 -76667.8225 -76667.8225 0.0000 -4294.6226 -4302.6604 329585.6008 -4294.6226 -4302.6604 LINE MINIMIZER BRACKET: DX 4.79519e-05 3.1159e-05 DU -0.021987 0.00947565 DUDX -8.98354 352.026 586.888 PRESSURE: 2552 -4398.72 -108.957 -50.2018 -108.957 -4467.63 12.3529 -50.2018 12.3529 -4017.56 GPRESSURE: 2552 -4409.39 -110.593 -47.6959 -112.488 -4482.35 10.9776 -50.6028 2.84698 -4016.31 ENERGY: 2552 2575.5316 3614.3033 5553.5754 9.4304 -90688.2772 2267.6165 0.0000 0.0000 0.0000 -76667.8201 0.0000 -76667.8201 -76667.8201 0.0000 -4294.6349 -4302.6850 329585.6008 -4294.6349 -4302.6850 LINE MINIMIZER BRACKET: DX 1.04129e-05 3.1159e-05 DU -0.00245585 0.00947565 DUDX 273.589 352.026 586.888 PRESSURE: 2553 -4398.8 -108.974 -50.1732 -108.974 -4467.68 12.3701 -50.1732 12.3701 -4017.39 GPRESSURE: 2553 -4409.49 -110.606 -47.6486 -112.52 -4482.39 10.9751 -50.5515 2.8359 -4016.1 ENERGY: 2553 2575.5575 3614.2940 5553.5726 9.4307 -90688.3153 2267.6379 0.0000 0.0000 0.0000 -76667.8225 0.0000 -76667.8225 -76667.8225 0.0000 -4294.6226 -4302.6604 329585.6008 -4294.6226 -4302.6604 LINE MINIMIZER REDUCING GRADIENT FROM 7267.38 TO 7.26738 PRESSURE: 2554 -4408.05 -109.326 -50.9719 -109.326 -4476.01 10.7945 -50.9719 10.7945 -4019 GPRESSURE: 2554 -4408.32 -111.391 -49.4115 -114.677 -4481.25 10.5187 -51.4085 2.49392 -4010.59 ENERGY: 2554 2579.1160 3614.5073 5553.4112 9.4723 -90695.1009 2268.2081 0.0000 0.0000 0.0000 -76670.3859 0.0000 -76670.3859 -76670.3859 0.0000 -4301.0204 -4300.0556 329585.6008 -4301.0204 -4300.0556 PRESSURE: 2555 -4419.14 -109.606 -51.6688 -109.606 -4486.1 9.35418 -51.6688 9.35418 -4022.11 GPRESSURE: 2555 -4407.27 -112.164 -51.0482 -116.805 -4480.14 10.1907 -52.141 2.26683 -4005.01 ENERGY: 2555 2583.7389 3615.0366 5553.2678 9.5301 -90701.9247 2268.9737 0.0000 0.0000 0.0000 -76671.3776 0.0000 -76671.3776 -76671.3776 0.0000 -4309.1171 -4297.4739 329585.6008 -4309.1171 -4297.4739 PRESSURE: 2556 -4446.64 -109.91 -53.1993 -109.91 -4511.44 6.41155 -53.1993 6.41155 -4033.51 GPRESSURE: 2556 -4405.33 -113.633 -54.3838 -120.994 -4477.91 9.43305 -53.6556 1.69068 -3994.28 ENERGY: 2556 2596.1904 3617.0441 5553.0349 9.6940 -90715.8027 2271.1080 0.0000 0.0000 0.0000 -76668.7313 0.0000 -76668.7313 -76668.7313 0.0000 -4330.5292 -4292.5065 329585.6008 -4330.5292 -4292.5065 LINE MINIMIZER BRACKET: DX 0.00046204 0.000924081 DU -0.991689 2.64635 DUDX -3874.53 -468.918 6404.18 PRESSURE: 2557 -4421.54 -109.653 -51.8053 -109.653 -4488.31 9.06157 -51.8053 9.06157 -4022.98 GPRESSURE: 2557 -4407.03 -112.319 -51.3716 -117.233 -4479.91 10.1199 -52.2824 2.21579 -4003.96 ENERGY: 2557 2584.7914 3615.1804 5553.2413 9.5436 -90703.2977 2269.1506 0.0000 0.0000 0.0000 -76671.3904 0.0000 -76671.3904 -76671.3904 0.0000 -4310.9442 -4296.9653 329585.6008 -4310.9442 -4296.9653 LINE MINIMIZER BRACKET: DX 9.24081e-05 0.000831672 DU -0.0127698 2.65912 DUDX -468.918 214.933 6404.18 PRESSURE: 2558 -4420.78 -109.648 -51.775 -109.648 -4487.6 9.1504 -51.775 9.1504 -4022.72 GPRESSURE: 2558 -4407.08 -112.282 -51.2831 -117.113 -4479.94 10.141 -52.2505 2.23072 -4004.29 ENERGY: 2558 2584.4665 3615.1353 5553.2493 9.5394 -90702.8660 2269.0959 0.0000 0.0000 0.0000 -76671.3795 0.0000 -76671.3795 -76671.3795 0.0000 -4310.3649 -4297.1040 329585.6008 -4310.3649 -4297.1040 LINE MINIMIZER BRACKET: DX 2.81228e-05 0.000831672 DU -0.0108963 2.65912 DUDX 6.78756 214.933 6404.18 PRESSURE: 2559 -4421.54 -109.653 -51.8053 -109.653 -4488.31 9.06157 -51.8053 9.06157 -4022.98 GPRESSURE: 2559 -4407.03 -112.319 -51.3716 -117.233 -4479.91 10.1199 -52.2824 2.21579 -4003.96 ENERGY: 2559 2584.7914 3615.1804 5553.2413 9.5436 -90703.2977 2269.1506 0.0000 0.0000 0.0000 -76671.3904 0.0000 -76671.3904 -76671.3904 0.0000 -4310.9442 -4296.9653 329585.6008 -4310.9442 -4296.9653 LINE MINIMIZER REDUCING GRADIENT FROM 6834.1 TO 6.8341 PRESSURE: 2560 -4423.37 -106.681 -52.2565 -106.681 -4488.92 6.09251 -52.2565 6.09251 -4031.27 GPRESSURE: 2560 -4405.15 -108.661 -53.0681 -114.041 -4478 7.20404 -52.4784 0.00858682 -4011.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2585.2680 3615.4363 5553.0725 9.6305 -90707.1291 2269.9061 0.0000 0.0000 0.0000 -76673.8156 0.0000 -76673.8156 -76673.8156 0.0000 -4314.5221 -4298.1252 329585.6008 -4314.5221 -4298.1252 PRESSURE: 2561 -4426.74 -103.561 -52.7379 -103.561 -4491.13 3.17999 -52.7379 3.17999 -4041.2 GPRESSURE: 2561 -4403.24 -104.921 -54.7456 -110.756 -4476.09 4.31703 -52.6479 -2.1669 -4018.66 ENERGY: 2561 2586.9484 3616.0513 5552.9237 9.7379 -90710.9681 2270.8301 0.0000 0.0000 0.0000 -76674.4768 0.0000 -76674.4768 -76674.4768 0.0000 -4319.6918 -4299.3302 329585.6008 -4319.6918 -4299.3302 PRESSURE: 2562 -4438.21 -97.2044 -53.8019 -97.2044 -4500.58 -2.45927 -53.8019 -2.45927 -4065.8 GPRESSURE: 2562 -4399.43 -97.5104 -58.066 -104.252 -4472.48 -1.34778 -52.9281 -6.42372 -4033.9 ENERGY: 2562 2593.9188 3618.3583 5552.6863 10.0151 -90718.7243 2273.1943 0.0000 0.0000 0.0000 -76670.5514 0.0000 -76670.5514 -76670.5514 0.0000 -4334.8653 -4301.9343 329585.6008 -4334.8653 -4301.9343 LINE MINIMIZER BRACKET: DX 0.000477219 0.000954437 DU -0.661192 3.9254 DUDX -3200.78 435.84 7738.56 PRESSURE: 2563 -4426.31 -103.942 -52.6664 -103.942 -4490.83 3.51991 -52.6664 3.51991 -4039.98 GPRESSURE: 2563 -4403.52 -105.376 -54.5314 -111.154 -4476.37 4.65375 -52.6163 -1.91376 -4017.82 ENERGY: 2563 2586.6840 3615.9588 5552.9404 9.7240 -90710.5523 2270.7106 0.0000 0.0000 0.0000 -76674.5346 0.0000 -76674.5346 -76674.5346 0.0000 -4319.0410 -4299.2357 329585.6008 -4319.0410 -4299.2357 LINE MINIMIZER BRACKET: DX 0.000420121 5.7098e-05 DU -0.718953 0.057761 DUDX -3200.78 0.348972 435.84 LINE MINIMIZER REDUCING GRADIENT FROM 7597.5 TO 7.5975 PRESSURE: 2564 -4418.99 -105.47 -52.5084 -105.47 -4482.65 5.59148 -52.5084 5.59148 -4027.15 GPRESSURE: 2564 -4405.09 -104.94 -54.358 -110.379 -4475.53 5.86181 -50.9473 0.269313 -4014.91 ENERGY: 2564 2583.1811 3615.4535 5552.7305 9.7465 -90709.6023 2271.2811 0.0000 0.0000 0.0000 -76677.2097 0.0000 -76677.2097 -76677.2097 0.0000 -4309.5951 -4298.5101 329585.6008 -4309.5951 -4298.5101 PRESSURE: 2565 -4413.42 -106.968 -52.3469 -106.968 -4476.52 7.7685 -52.3469 7.7685 -4015.96 GPRESSURE: 2565 -4406.73 -104.547 -54.1171 -109.624 -4474.98 7.14914 -49.2103 2.52366 -4012.08 ENERGY: 2565 2580.6261 3615.2739 5552.5369 9.7823 -90708.7786 2272.0252 0.0000 0.0000 0.0000 -76678.5341 0.0000 -76678.5341 -76678.5341 0.0000 -4301.9665 -4297.9284 329585.6008 -4301.9665 -4297.9284 PRESSURE: 2566 -4407.7 -109.84 -52.182 -109.84 -4469.5 12.1107 -52.182 12.1107 -3998.4 GPRESSURE: 2566 -4410.44 -103.851 -53.6151 -108.19 -4473.77 9.62284 -45.6735 6.92604 -4006.48 ENERGY: 2566 2578.3628 3615.8905 5552.1988 9.8944 -90707.2650 2274.0436 0.0000 0.0000 0.0000 -76676.8749 0.0000 -76676.8749 -76676.8749 0.0000 -4291.8676 -4296.8982 329585.6008 -4291.8676 -4296.8982 LINE MINIMIZER BRACKET: DX 0.000455825 0.00091165 DU -1.32442 1.65918 DUDX -4442.72 -1284.11 5067.1 PRESSURE: 2567 -4411.69 -107.566 -52.2824 -107.566 -4474.52 8.69108 -52.2824 8.69108 -4011.75 GPRESSURE: 2567 -4407.5 -104.381 -54.0034 -109.314 -4474.76 7.69338 -48.4683 3.46727 -4010.87 ENERGY: 2567 2579.8463 3615.2947 5552.4616 9.8011 -90708.4568 2272.3843 0.0000 0.0000 0.0000 -76678.6687 0.0000 -76678.6687 -76678.6687 0.0000 -4299.3204 -4297.7095 329585.6008 -4299.3204 -4297.7095 LINE MINIMIZER BRACKET: DX 0.000188567 0.000723083 DU -0.134607 1.79379 DUDX -1284.11 25.0177 5067.1 PRESSURE: 2568 -4411.86 -107.501 -52.2954 -107.501 -4474.7 8.59469 -52.2954 8.59469 -4012.16 GPRESSURE: 2568 -4407.43 -104.39 -54.0216 -109.339 -4474.78 7.63431 -48.549 3.36947 -4010.99 ENERGY: 2568 2579.9170 3615.2902 5552.4690 9.7991 -90708.4894 2272.3471 0.0000 0.0000 0.0000 -76678.6671 0.0000 -76678.6671 -76678.6671 0.0000 -4299.5727 -4297.7320 329585.6008 -4299.5727 -4297.7320 LINE MINIMIZER BRACKET: DX 1.88567e-05 0.000723083 DU -0.00160579 1.79379 DUDX -106.119 25.0177 5067.1 PRESSURE: 2569 -4411.7 -107.564 -52.2899 -107.564 -4474.53 8.68705 -52.2899 8.68705 -4011.79 GPRESSURE: 2569 -4407.48 -104.387 -54.0112 -109.322 -4474.75 7.69358 -48.4835 3.46292 -4010.88 ENERGY: 2569 2579.8543 3615.2942 5552.4624 9.8009 -90708.4549 2272.3801 0.0000 0.0000 0.0000 -76678.6630 0.0000 -76678.6630 -76678.6630 0.0000 -4299.3423 -4297.7055 329585.6008 -4299.3423 -4297.7055 LINE MINIMIZER BRACKET: DX 2.14092e-06 0.000723083 DU -0.00566375 1.79379 DUDX 10.1034 25.0177 5067.1 PRESSURE: 2570 -4411.69 -107.566 -52.2824 -107.566 -4474.52 8.69109 -52.2824 8.69109 -4011.75 GPRESSURE: 2570 -4407.5 -104.381 -54.0034 -109.314 -4474.76 7.69338 -48.4683 3.46727 -4010.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2579.8463 3615.2947 5552.4616 9.8011 -90708.4568 2272.3843 0.0000 0.0000 0.0000 -76678.6687 0.0000 -76678.6687 -76678.6687 0.0000 -4299.3204 -4297.7095 329585.6008 -4299.3204 -4297.7095 LINE MINIMIZER REDUCING GRADIENT FROM 7349.87 TO 7.34987 PRESSURE: 2571 -4404.75 -107.711 -52.644 -107.711 -4470.64 8.4882 -52.644 8.4882 -4003.18 GPRESSURE: 2571 -4406.27 -104.667 -54.3604 -109.304 -4473.04 8.27881 -48.3487 4.93633 -4005.58 ENERGY: 2571 2577.7726 3615.5666 5552.2758 9.7190 -90709.5253 2272.8561 0.0000 0.0000 0.0000 -76681.3352 0.0000 -76681.3352 -76681.3352 0.0000 -4292.8533 -4294.9636 329585.6008 -4292.8533 -4294.9636 PRESSURE: 2572 -4399.38 -107.727 -53.0633 -107.727 -4468.53 8.28595 -53.0633 8.28595 -3996.28 GPRESSURE: 2572 -4405.01 -104.89 -54.7164 -109.23 -4471.37 8.84908 -48.2029 6.38613 -4000.42 ENERGY: 2572 2576.7325 3616.1713 5552.1078 9.6502 -90710.6143 2273.4936 0.0000 0.0000 0.0000 -76682.4590 0.0000 -76682.4590 -76682.4590 0.0000 -4288.0635 -4292.2664 329585.6008 -4288.0635 -4292.2664 PRESSURE: 2573 -4393.68 -107.261 -54.2126 -107.261 -4469.31 7.98015 -54.2126 7.98015 -3987.15 GPRESSURE: 2573 -4402.69 -105.064 -55.543 -108.801 -4467.81 10.0519 -48.0406 9.3422 -3990.11 ENERGY: 2573 2577.7670 3618.3780 5551.8253 9.5520 -90712.7407 2275.2738 0.0000 0.0000 0.0000 -76679.9446 0.0000 -76679.9446 -76679.9446 0.0000 -4283.3802 -4286.8719 329585.6008 -4283.3802 -4286.8719 LINE MINIMIZER BRACKET: DX 0.000460235 0.00092047 DU -1.12379 2.51441 DUDX -4024.83 -690.497 6026.77 PRESSURE: 2574 -4398.44 -107.698 -53.1479 -107.698 -4468.26 8.25587 -53.1479 8.25587 -3995.08 GPRESSURE: 2574 -4404.7 -104.913 -54.78 -109.191 -4470.97 8.97297 -48.1695 6.68906 -3999.39 ENERGY: 2574 2576.6481 3616.3336 5552.0760 9.6379 -90710.8037 2273.6425 0.0000 0.0000 0.0000 -76682.4656 0.0000 -76682.4656 -76682.4656 0.0000 -4287.2619 -4291.6875 329585.6008 -4287.2619 -4291.6875 LINE MINIMIZER BRACKET: DX 9.28627e-05 0.000827607 DU -0.00653261 2.52094 DUDX -690.497 -16.1739 6026.77 PRESSURE: 2575 -4397.71 -107.655 -53.2447 -107.655 -4468.15 8.23961 -53.2447 8.23961 -3994.07 GPRESSURE: 2575 -4404.47 -104.916 -54.8554 -109.141 -4470.7 9.0939 -48.1562 6.96748 -3998.47 ENERGY: 2575 2576.6086 3616.4897 5552.0484 9.6274 -90711.0048 2273.7810 0.0000 0.0000 0.0000 -76682.4499 0.0000 -76682.4499 -76682.4499 0.0000 -4286.6421 -4291.2126 329585.6008 -4286.6421 -4291.2126 LINE MINIMIZER BRACKET: DX 9.28627e-05 8.27607e-05 DU -0.00653261 0.0156775 DUDX -690.497 -16.1739 585.35 PRESSURE: 2576 -4398.37 -107.7 -53.1583 -107.7 -4468.25 8.25254 -53.1583 8.25254 -3994.97 GPRESSURE: 2576 -4404.68 -104.92 -54.7884 -109.192 -4470.95 8.98433 -48.1698 6.71541 -3999.29 ENERGY: 2576 2576.6427 3616.3487 5552.0732 9.6368 -90710.8238 2273.6561 0.0000 0.0000 0.0000 -76682.4663 0.0000 -76682.4663 -76682.4663 0.0000 -4287.1975 -4291.6399 329585.6008 -4287.1975 -4291.6399 LINE MINIMIZER BRACKET: DX 8.27607e-06 7.44846e-05 DU -0.000698483 0.0163759 DUDX -16.1739 44.028 585.35 PRESSURE: 2577 -4398.39 -107.7 -53.1574 -107.7 -4468.25 8.2531 -53.1574 8.2531 -3994.99 GPRESSURE: 2577 -4404.69 -104.92 -54.788 -109.193 -4470.95 8.98246 -48.1707 6.71091 -3999.3 ENERGY: 2577 2576.6436 3616.3461 5552.0737 9.6370 -90710.8203 2273.6538 0.0000 0.0000 0.0000 -76682.4661 0.0000 -76682.4661 -76682.4661 0.0000 -4287.2084 -4291.6479 329585.6008 -4287.2084 -4291.6479 LINE MINIMIZER BRACKET: DX 1.41864e-06 7.44846e-05 DU -0.000180494 0.0163759 DUDX 33.7384 44.028 585.35 PRESSURE: 2578 -4398.37 -107.7 -53.1583 -107.7 -4468.25 8.25255 -53.1583 8.25255 -3994.97 GPRESSURE: 2578 -4404.68 -104.92 -54.7884 -109.192 -4470.95 8.98434 -48.1698 6.71542 -3999.29 ENERGY: 2578 2576.6427 3616.3487 5552.0732 9.6368 -90710.8238 2273.6561 0.0000 0.0000 0.0000 -76682.4663 0.0000 -76682.4663 -76682.4663 0.0000 -4287.1975 -4291.6399 329585.6008 -4287.1975 -4291.6399 LINE MINIMIZER REDUCING GRADIENT FROM 7515.92 TO 7.51592 PRESSURE: 2579 -4406.01 -104.078 -51.6886 -104.078 -4474.65 4.81478 -51.6886 4.81478 -4011.51 GPRESSURE: 2579 -4407.5 -103.638 -54.0968 -107.495 -4471.28 6.17172 -47.1534 4.63922 -4007.54 ENERGY: 2579 2577.8935 3617.9186 5551.9510 9.5710 -90716.8166 2274.4494 0.0000 0.0000 0.0000 -76685.0330 0.0000 -76685.0330 -76685.0330 0.0000 -4297.3897 -4295.4390 329585.6008 -4297.3897 -4295.4390 PRESSURE: 2580 -4415.42 -100.411 -50.2234 -100.411 -4482.64 1.38151 -50.2234 1.38151 -4029.65 GPRESSURE: 2580 -4410.46 -102.393 -53.3318 -105.826 -4471.44 3.35746 -46.0547 2.55923 -4015.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2580.2859 3619.8281 5551.8468 9.5277 -90722.7732 2275.4148 0.0000 0.0000 0.0000 -76685.8699 0.0000 -76685.8699 -76685.8699 0.0000 -4309.2379 -4299.2338 329585.6008 -4309.2379 -4299.2338 PRESSURE: 2581 -4439.21 -92.7285 -47.6023 -92.7285 -4504.53 -5.20417 -47.6023 -5.20417 -4071.3 GPRESSURE: 2581 -4416.49 -99.8172 -51.8965 -102.369 -4472.38 -2.0255 -43.9376 -1.37345 -4032.9 ENERGY: 2581 2588.5094 3624.6641 5551.6923 9.5088 -90734.9562 2277.8705 0.0000 0.0000 0.0000 -76682.7111 0.0000 -76682.7111 -76682.7111 0.0000 -4338.3437 -4307.2552 329585.6008 -4338.3437 -4307.2552 LINE MINIMIZER BRACKET: DX 0.000451607 0.000903213 DU -0.836875 3.15886 DUDX -3845.51 -165.445 7245.2 PRESSURE: 2582 -4417.45 -99.6622 -49.9581 -99.6622 -4484.45 0.729263 -49.9581 0.729263 -4033.44 GPRESSURE: 2582 -4411 -102.137 -53.1968 -105.489 -4471.47 2.82758 -45.8544 2.17561 -4017.42 ENERGY: 2582 2580.9016 3620.2507 5551.8281 9.5217 -90723.9354 2275.6287 0.0000 0.0000 0.0000 -76685.8045 0.0000 -76685.8045 -76685.8045 0.0000 -4311.7772 -4299.9634 329585.6008 -4311.7772 -4299.9634 LINE MINIMIZER BRACKET: DX 0.000451607 9.03213e-05 DU -0.836875 0.0653933 DUDX -3845.51 -165.445 572.507 PRESSURE: 2583 -4415.62 -100.349 -50.2062 -100.349 -4482.82 1.32164 -50.2062 1.32164 -4030.05 GPRESSURE: 2583 -4410.51 -102.381 -53.3277 -105.806 -4471.44 3.30999 -46.0438 2.52598 -4015.99 ENERGY: 2583 2580.3454 3619.8697 5551.8449 9.5270 -90722.8963 2275.4359 0.0000 0.0000 0.0000 -76685.8733 0.0000 -76685.8733 -76685.8733 0.0000 -4309.4968 -4299.3148 329585.6008 -4309.4968 -4299.3148 LINE MINIMIZER BRACKET: DX 9.03213e-06 8.12892e-05 DU -0.0033759 0.0687692 DUDX -165.445 -91.7181 572.507 PRESSURE: 2584 -4415.8 -100.281 -50.1866 -100.281 -4482.96 1.26613 -50.1866 1.26613 -4030.4 GPRESSURE: 2584 -4410.56 -102.357 -53.3196 -105.775 -4471.43 3.26533 -46.0309 2.49446 -4016.14 ENERGY: 2584 2580.3993 3619.9073 5551.8432 9.5265 -90722.9982 2275.4549 0.0000 0.0000 0.0000 -76685.8669 0.0000 -76685.8669 -76685.8669 0.0000 -4309.7201 -4299.3772 329585.6008 -4309.7201 -4299.3772 LINE MINIMIZER BRACKET: DX 9.03213e-06 8.12892e-06 DU -0.0033759 0.00634455 DUDX -165.445 -91.7181 -25.2687 PRESSURE: 2585 -4415.62 -100.349 -50.2062 -100.349 -4482.82 1.32164 -50.2062 1.32164 -4030.05 GPRESSURE: 2585 -4410.51 -102.381 -53.3278 -105.806 -4471.44 3.31 -46.0438 2.52599 -4015.99 ENERGY: 2585 2580.3454 3619.8697 5551.8449 9.5270 -90722.8963 2275.4359 0.0000 0.0000 0.0000 -76685.8733 0.0000 -76685.8733 -76685.8733 0.0000 -4309.4968 -4299.3148 329585.6008 -4309.4968 -4299.3148 LINE MINIMIZER REDUCING GRADIENT FROM 7265.39 TO 7.26539 PRESSURE: 2586 -4422.08 -101.304 -48.6382 -101.304 -4486.92 1.54764 -48.6382 1.54764 -4032.8 GPRESSURE: 2586 -4413.38 -104.274 -51.8439 -107.528 -4472.01 2.7683 -43.7392 2.21804 -4014.97 ENERGY: 2586 2582.1853 3620.6123 5551.7339 9.4848 -90728.7967 2276.2631 0.0000 0.0000 0.0000 -76688.5172 0.0000 -76688.5172 -76688.5172 0.0000 -4313.9332 -4300.1191 329585.6008 -4313.9332 -4300.1191 PRESSURE: 2587 -4429.95 -102.108 -47.0301 -102.108 -4492.6 1.79927 -47.0301 1.79927 -4037.22 GPRESSURE: 2587 -4416.14 -106.088 -50.2488 -109.164 -4472.5 2.23292 -41.3128 1.91841 -4014.09 ENERGY: 2587 2585.0246 3621.6719 5551.6389 9.4610 -90734.6686 2277.2593 0.0000 0.0000 0.0000 -76689.6129 0.0000 -76689.6129 -76689.6129 0.0000 -4319.9232 -4300.9083 329585.6008 -4319.9232 -4300.9083 PRESSURE: 2588 -4450.54 -103.481 -44.1842 -103.481 -4509.41 2.29623 -44.1842 2.29623 -4050.73 GPRESSURE: 2588 -4421.99 -109.695 -47.1827 -112.384 -4473.91 1.11435 -36.5777 1.24825 -4012.42 ENERGY: 2588 2593.7050 3624.7394 5551.4969 9.4683 -90746.6112 2279.7667 0.0000 0.0000 0.0000 -76687.4349 0.0000 -76687.4349 -76687.4349 0.0000 -4336.8923 -4302.7740 329585.6008 -4336.8923 -4302.7740 LINE MINIMIZER BRACKET: DX 0.000460623 0.000921246 DU -1.09572 2.17797 DUDX -4038.25 -808.198 5680.7 PRESSURE: 2589 -4432.24 -102.297 -46.6806 -102.297 -4494.34 1.83031 -46.6806 1.83031 -4038.59 GPRESSURE: 2589 -4416.89 -106.547 -49.8861 -109.576 -4472.64 2.06271 -40.7423 1.80445 -4013.87 ENERGY: 2589 2585.9077 3621.9925 5551.6172 9.4579 -90736.1825 2277.5403 0.0000 0.0000 0.0000 -76689.6669 0.0000 -76689.6669 -76689.6669 0.0000 -4321.7237 -4301.1323 329585.6008 -4321.7237 -4301.1323 LINE MINIMIZER BRACKET: DX 0.00011735 0.000803897 DU -0.0540023 2.23198 DUDX -808.198 15.9151 5680.7 PRESSURE: 2590 -4432.02 -102.278 -46.7191 -102.278 -4494.18 1.81727 -46.7191 1.81727 -4038.47 GPRESSURE: 2590 -4416.83 -106.5 -49.9262 -109.533 -4472.65 2.07093 -40.8042 1.80573 -4013.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2585.8165 3621.9595 5551.6194 9.4581 -90736.0471 2277.5117 0.0000 0.0000 0.0000 -76689.6819 0.0000 -76689.6819 -76689.6819 0.0000 -4321.5579 -4301.1290 329585.6008 -4321.5579 -4301.1290 LINE MINIMIZER BRACKET: DX 0.000105615 1.1735e-05 DU -0.0690523 0.0150499 DUDX -808.198 -66.5133 15.9151 PRESSURE: 2591 -4432.04 -102.28 -46.7168 -102.28 -4494.19 1.82055 -46.7168 1.82055 -4038.49 GPRESSURE: 2591 -4416.83 -106.505 -49.9238 -109.537 -4472.64 2.0722 -40.7995 1.80781 -4013.91 ENERGY: 2591 2585.8256 3621.9628 5551.6191 9.4581 -90736.0596 2277.5146 0.0000 0.0000 0.0000 -76689.6794 0.0000 -76689.6794 -76689.6794 0.0000 -4321.5732 -4301.1280 329585.6008 -4321.5732 -4301.1280 LINE MINIMIZER BRACKET: DX 0.000105615 1.1735e-06 DU -0.0690523 0.0024954 DUDX -808.198 -66.5133 -58.2709 PRESSURE: 2592 -4432.02 -102.278 -46.7191 -102.278 -4494.18 1.81727 -46.7191 1.81727 -4038.47 GPRESSURE: 2592 -4416.83 -106.5 -49.9263 -109.533 -4472.65 2.07093 -40.8042 1.80574 -4013.91 ENERGY: 2592 2585.8165 3621.9595 5551.6194 9.4581 -90736.0471 2277.5117 0.0000 0.0000 0.0000 -76689.6820 0.0000 -76689.6820 -76689.6820 0.0000 -4321.5579 -4301.1290 329585.6008 -4321.5579 -4301.1290 LINE MINIMIZER REDUCING GRADIENT FROM 7400.41 TO 7.40041 PRESSURE: 2593 -4420.9 -104.232 -46.6635 -104.232 -4486.57 2.33578 -46.6635 2.33578 -4027.15 GPRESSURE: 2593 -4414.47 -107.396 -49.0897 -110.729 -4471.3 2.22469 -39.8491 2.0194 -4009.25 ENERGY: 2593 2584.0556 3621.3852 5551.4950 9.4163 -90737.0378 2278.3565 0.0000 0.0000 0.0000 -76692.3293 0.0000 -76692.3293 -76692.3293 0.0000 -4311.5394 -4298.3395 329585.6008 -4311.5394 -4298.3395 PRESSURE: 2594 -4411.34 -106.153 -46.6986 -106.153 -4480.71 3.01748 -46.6986 3.01748 -4017.46 GPRESSURE: 2594 -4412.15 -108.308 -48.2832 -111.937 -4470.03 2.53944 -38.9147 2.38549 -4004.71 ENERGY: 2594 2583.2524 3621.0820 5551.3867 9.3874 -90738.0871 2279.3754 0.0000 0.0000 0.0000 -76693.6031 0.0000 -76693.6031 -76693.6031 0.0000 -4303.1721 -4295.6317 329585.6008 -4303.1721 -4295.6317 PRESSURE: 2595 -4397.09 -109.774 -47.1012 -109.774 -4473.88 4.54988 -47.1012 4.54988 -4002.82 GPRESSURE: 2595 -4407.83 -110.065 -46.8366 -114.267 -4467.33 3.31775 -37.1972 3.29448 -3995.78 ENERGY: 2595 2584.5235 3621.2877 5551.2185 9.3682 -90740.2541 2281.9446 0.0000 0.0000 0.0000 -76691.9116 0.0000 -76691.9116 -76691.9116 0.0000 -4291.2632 -4290.3117 329585.6008 -4291.2632 -4290.3117 LINE MINIMIZER BRACKET: DX 0.000452618 0.000905236 DU -1.27387 1.69152 DUDX -4307.04 -1208.44 5022.18 PRESSURE: 2596 -4408.1 -106.903 -46.7567 -106.903 -4478.9 3.2912 -46.7567 3.2912 -4014.11 GPRESSURE: 2596 -4411.34 -108.675 -47.9962 -112.42 -4469.56 2.66596 -38.5768 2.53895 -4002.96 ENERGY: 2596 2583.1990 3621.0370 5551.3486 9.3796 -90738.5426 2279.8236 0.0000 0.0000 0.0000 -76693.7548 0.0000 -76693.7548 -76693.7548 0.0000 -4300.3698 -4294.6206 329585.6008 -4300.3698 -4294.6206 LINE MINIMIZER BRACKET: DX 0.000177757 0.00072748 DU -0.151618 1.84314 DUDX -1208.44 10.5532 5022.18 PRESSURE: 2597 -4408.42 -106.836 -46.7389 -106.836 -4479.04 3.27203 -46.7389 3.27203 -4014.43 GPRESSURE: 2597 -4411.43 -108.646 -48.0124 -112.381 -4469.57 2.66231 -38.5998 2.53224 -4003.14 ENERGY: 2597 2583.1976 3621.0396 5551.3523 9.3803 -90738.4891 2279.7776 0.0000 0.0000 0.0000 -76693.7416 0.0000 -76693.7416 -76693.7416 0.0000 -4300.6296 -4294.7122 329585.6008 -4300.6296 -4294.7122 LINE MINIMIZER BRACKET: DX 1.77757e-05 0.00072748 DU -0.0131898 1.84314 DUDX -111.496 10.5532 5022.18 PRESSURE: 2598 -4408.13 -106.899 -46.7557 -106.899 -4478.91 3.29074 -46.7557 3.29074 -4014.14 GPRESSURE: 2598 -4411.34 -108.675 -47.9985 -112.419 -4469.55 2.66684 -38.5796 2.53982 -4002.98 ENERGY: 2598 2583.1988 3621.0372 5551.3490 9.3797 -90738.5325 2279.8190 0.0000 0.0000 0.0000 -76693.7488 0.0000 -76693.7488 -76693.7488 0.0000 -4300.3901 -4294.6242 329585.6008 -4300.3901 -4294.6242 LINE MINIMIZER BRACKET: DX 1.77757e-06 0.00072748 DU -0.00595012 1.84314 DUDX -1.69527 10.5532 5022.18 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8328.11 TO 8.32811 PRESSURE: 2599 -4394.42 -71.2293 -40.0425 -71.2293 -4411.95 -3.62696 -40.0425 -3.62696 -4073.74 GPRESSURE: 2599 -4429.91 -80.3636 -50.3794 -76.2621 -4454.78 7.31283 -47.6535 10.1901 -4081.55 ENERGY: 2599 2619.3008 3630.5357 5551.5282 9.9762 -90725.5541 2278.4594 0.0000 0.0000 0.0000 -76635.7538 0.0000 -76635.7538 -76635.7538 0.0000 -4293.3685 -4322.0799 329585.6008 -4293.3685 -4322.0799 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 57.995 DUDX -8328.11 -8328.11 36684.7 PRESSURE: 2600 -4403.39 -100.43 -45.4334 -100.43 -4464.49 1.9413 -45.4334 1.9413 -4022.78 GPRESSURE: 2600 -4413.37 -103.558 -48.3573 -105.825 -4465.6 3.47361 -40.1773 3.89097 -4015.99 TIMING: 2600 CPU: 26.8372, 0.0102278/step Wall: 26.8372, 0.0102278/step, 0.00397749 hours remaining, 3706.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 2578.9103 3620.2194 5551.3253 9.3851 -90736.1578 2279.3873 0.0000 0.0000 0.0000 -76696.9304 0.0000 -76696.9304 -76696.9304 0.0000 -4296.8854 -4298.3183 329585.6008 -4296.8854 -4298.3183 LINE MINIMIZER BRACKET: DX 0.000758479 0.00333752 DU -3.18158 61.1766 DUDX -8328.11 -1.79549 36684.7 LINE MINIMIZER REDUCING GRADIENT FROM 7905.04 TO 7.90504 PRESSURE: 2601 -4396.91 -100.805 -47.4065 -100.805 -4458.07 0.989882 -47.4065 0.989882 -4007.06 GPRESSURE: 2601 -4409.15 -103.157 -50.8228 -104.817 -4464.59 3.31584 -43.0266 3.89185 -4005.8 ENERGY: 2601 2577.4790 3619.0366 5551.2664 9.4114 -90736.4721 2278.9404 0.0000 0.0000 0.0000 -76700.3384 0.0000 -76700.3384 -76700.3384 0.0000 -4287.3458 -4293.1800 329585.6008 -4287.3458 -4293.1800 PRESSURE: 2602 -4390.85 -101.161 -49.3336 -101.161 -4452 0.0820842 -49.3336 0.0820842 -3991.81 GPRESSURE: 2602 -4405.05 -102.743 -53.2292 -103.789 -4463.66 3.19323 -45.8227 3.9261 -3995.78 ENERGY: 2602 2576.9410 3618.2793 5551.2237 9.4763 -90736.8204 2278.5525 0.0000 0.0000 0.0000 -76702.3476 0.0000 -76702.3476 -76702.3476 0.0000 -4278.2193 -4288.1624 329585.6008 -4278.2193 -4288.1624 PRESSURE: 2603 -4379.58 -101.827 -53.1977 -101.827 -4440.95 -1.67051 -53.1977 -1.67051 -3962.33 GPRESSURE: 2603 -4396.84 -101.881 -58.0238 -101.698 -4461.98 2.98565 -51.3946 4.03507 -3975.89 ENERGY: 2603 2578.5433 3618.0423 5551.1877 9.7229 -90737.4028 2277.9533 0.0000 0.0000 0.0000 -76701.9534 0.0000 -76701.9534 -76701.9534 0.0000 -4260.9530 -4278.2336 329585.6008 -4260.9530 -4278.2336 LINE MINIMIZER BRACKET: DX 0.000522055 0.00104411 DU -2.00917 0.39416 DUDX -5157.52 -2410.3 3084.03 PRESSURE: 2604 -4385.8 -101.448 -51.0134 -101.448 -4447.04 -0.690551 -51.0134 -0.690551 -3978.89 GPRESSURE: 2604 -4401.46 -102.367 -55.314 -102.884 -4462.89 3.09236 -48.2464 3.96091 -3987.15 ENERGY: 2604 2577.1957 3617.9677 5551.2000 9.5637 -90737.0757 2278.2646 0.0000 0.0000 0.0000 -76702.8839 0.0000 -76702.8839 -76702.8839 0.0000 -4270.5761 -4283.8346 329585.6008 -4270.5761 -4283.8346 LINE MINIMIZER BRACKET: DX 0.000451362 0.000592749 DU -0.536366 0.930525 DUDX -2410.3 -35.1715 3084.03 PRESSURE: 2605 -4385.16 -101.482 -51.2304 -101.482 -4446.4 -0.798215 -51.2304 -0.798215 -3977.21 GPRESSURE: 2605 -4401 -102.314 -55.5843 -102.76 -4462.78 3.07243 -48.5598 3.95864 -3986.02 ENERGY: 2605 2577.2787 3617.9504 5551.1978 9.5773 -90737.1052 2278.2301 0.0000 0.0000 0.0000 -76702.8708 0.0000 -76702.8708 -76702.8708 0.0000 -4269.5883 -4283.2654 329585.6008 -4269.5883 -4283.2654 LINE MINIMIZER BRACKET: DX 0.000451362 5.92749e-05 DU -0.536366 0.0131646 DUDX -2410.3 -35.1715 276.737 PRESSURE: 2606 -4385.73 -101.452 -51.0351 -101.452 -4446.98 -0.70277 -51.0351 -0.70277 -3978.72 GPRESSURE: 2606 -4401.42 -102.362 -55.341 -102.872 -4462.89 3.08912 -48.2777 3.9592 -3987.03 ENERGY: 2606 2577.2035 3617.9657 5551.1998 9.5650 -90737.0794 2278.2611 0.0000 0.0000 0.0000 -76702.8842 0.0000 -76702.8842 -76702.8842 0.0000 -4270.4780 -4283.7785 329585.6008 -4270.4780 -4283.7785 LINE MINIMIZER BRACKET: DX 5.92749e-06 5.33474e-05 DU -0.000308835 0.0134735 DUDX -35.1715 -3.97866 276.737 LINE MINIMIZER REDUCING GRADIENT FROM 11451.5 TO 11.4515 PRESSURE: 2607 -4393.13 -105.761 -50.3619 -105.761 -4453.49 3.06215 -50.3619 3.06215 -3983.91 GPRESSURE: 2607 -4402.84 -105.374 -53.7109 -105.965 -4465.79 5.05991 -47.2293 5.59271 -3989.1 ENERGY: 2607 2578.2983 3617.9669 5551.1864 9.6905 -90742.2030 2278.2820 0.0000 0.0000 0.0000 -76706.7790 0.0000 -76706.7790 -76706.7790 0.0000 -4276.8447 -4285.9103 329585.6008 -4276.8447 -4285.9103 PRESSURE: 2608 -4401.01 -110.047 -49.6419 -110.047 -4460.44 6.79887 -49.6419 6.79887 -3989.53 GPRESSURE: 2608 -4404.3 -108.364 -52.0322 -109.039 -4468.68 7.00982 -46.1304 7.2023 -3991.17 ENERGY: 2608 2580.1814 3618.2787 5551.1842 9.8293 -90747.3343 2278.3996 0.0000 0.0000 0.0000 -76709.4611 0.0000 -76709.4611 -76709.4611 0.0000 -4283.6602 -4288.0516 329585.6008 -4283.6602 -4288.0516 PRESSURE: 2609 -4418.22 -118.654 -48.1583 -118.654 -4475.63 14.2824 -48.1583 14.2824 -4002.06 GPRESSURE: 2609 -4407.28 -114.379 -48.6418 -115.221 -4474.49 10.9395 -43.8997 10.4366 -3995.31 ENERGY: 2609 2586.3105 3619.8348 5551.2135 10.1475 -90757.6166 2278.9246 0.0000 0.0000 0.0000 -76711.1856 0.0000 -76711.1856 -76711.1856 0.0000 -4298.6346 -4292.3617 329585.6008 -4298.6346 -4292.3617 PRESSURE: 2610 -4458.24 -135.786 -44.8495 -135.786 -4511.1 29.2847 -44.8495 29.2847 -4031.89 GPRESSURE: 2610 -4413.38 -126.297 -41.5496 -127.476 -4485.99 18.9159 -39.1122 16.9945 -4003.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2608.0185 3626.6819 5551.4082 10.9463 -90778.0762 2281.1314 0.0000 0.0000 0.0000 -76699.8899 0.0000 -76699.8899 -76699.8899 0.0000 -4333.7421 -4300.8705 329585.6008 -4333.7421 -4300.8705 LINE MINIMIZER BRACKET: DX 0.000789969 0.00157994 DU -1.72455 11.2957 DUDX -5257.67 932.995 13322.4 PRESSURE: 2611 -4415.53 -117.361 -48.3986 -117.361 -4473.27 13.1572 -48.3986 13.1572 -4000.08 GPRESSURE: 2611 -4406.84 -113.473 -49.1674 -114.292 -4473.64 10.3436 -44.2514 9.94613 -3994.7 ENERGY: 2611 2585.1925 3619.5226 5551.2063 10.0965 -90756.0891 2278.8215 0.0000 0.0000 0.0000 -76711.2498 0.0000 -76711.2498 -76711.2498 0.0000 -4296.2945 -4291.7302 329585.6008 -4296.2945 -4291.7302 LINE MINIMIZER BRACKET: DX 0.000671705 0.000118265 DU -1.78866 0.0641142 DUDX -5257.67 6.21624 932.995 LINE MINIMIZER REDUCING GRADIENT FROM 14545.3 TO 14.5453 PRESSURE: 2612 -4410.44 -104.286 -51.4334 -104.286 -4473.52 7.9002 -51.4334 7.9002 -4009.17 GPRESSURE: 2612 -4394.06 -101.504 -50.4353 -102.811 -4468.02 5.84624 -48.104 3.35067 -3998.39 ENERGY: 2612 2586.5557 3619.5587 5551.3133 10.0880 -90764.6287 2278.9914 0.0000 0.0000 0.0000 -76718.1216 0.0000 -76718.1216 -76718.1216 0.0000 -4297.7107 -4286.8243 329585.6008 -4297.7107 -4286.8243 PRESSURE: 2613 -4408.11 -91.3897 -54.4536 -91.3897 -4476.24 2.72923 -54.4536 2.72923 -4020.43 GPRESSURE: 2613 -4381.56 -89.6562 -51.6863 -91.4645 -4462.45 1.44869 -51.9373 -3.15885 -4001.91 ENERGY: 2613 2592.7527 3620.9045 5551.4634 10.1210 -90773.1298 2279.6976 0.0000 0.0000 0.0000 -76718.1907 0.0000 -76718.1907 -76718.1907 0.0000 -4301.5955 -4281.9725 329585.6008 -4301.5955 -4281.9725 PRESSURE: 2614 -4411.84 -66.1363 -60.235 -66.1363 -4489.04 -7.33225 -60.235 -7.33225 -4049.77 GPRESSURE: 2614 -4357.47 -66.2941 -53.9311 -69.1221 -4451.39 -7.01033 -59.3588 -15.9134 -4008.77 ENERGY: 2614 2619.6898 3627.5183 5551.8910 10.3104 -90790.1045 2282.7118 0.0000 0.0000 0.0000 -76697.9832 0.0000 -76697.9832 -76697.9832 0.0000 -4316.8840 -4272.5428 329585.6008 -4316.8840 -4272.5428 LINE MINIMIZER BRACKET: DX 0.000706456 0.00141291 DU -0.0691631 20.2075 DUDX -4943.78 4658.99 23910.5 PRESSURE: 2615 -4408.92 -97.6746 -53.0129 -97.6746 -4474.61 5.22263 -53.0129 5.22263 -4014.62 GPRESSURE: 2615 -4387.66 -95.4354 -51.113 -96.9944 -4465.18 3.56198 -50.0983 -0.00879885 -4000.18 ENERGY: 2615 2589.1136 3620.0819 5551.3845 10.0997 -90768.9720 2279.2849 0.0000 0.0000 0.0000 -76719.0074 0.0000 -76719.0074 -76719.0074 0.0000 -4299.3850 -4284.3424 329585.6008 -4299.3850 -4284.3424 LINE MINIMIZER BRACKET: DX 0.000360498 0.000345958 DU -0.885841 0.816678 DUDX -4943.78 -44.4014 4658.99 PRESSURE: 2616 -4408.81 -97.0474 -53.1606 -97.0474 -4474.75 4.96656 -53.1606 4.96656 -4015.21 GPRESSURE: 2616 -4387.04 -94.8589 -51.1743 -96.443 -4464.91 3.3424 -50.2854 -0.33152 -4000.39 ENERGY: 2616 2589.4253 3620.1501 5551.3920 10.1014 -90769.3960 2279.3204 0.0000 0.0000 0.0000 -76719.0069 0.0000 -76719.0069 -76719.0069 0.0000 -4299.5885 -4284.1139 329585.6008 -4299.5885 -4284.1139 LINE MINIMIZER BRACKET: DX 0.000360498 3.45958e-05 DU -0.885841 0.000460765 DUDX -4943.78 -44.4014 425.818 LINE MINIMIZER REDUCING GRADIENT FROM 15612.1 TO 15.6121 PRESSURE: 2617 -4410.78 -105.291 -50.7432 -105.291 -4470.09 5.19105 -50.7432 5.19105 -4000.08 GPRESSURE: 2617 -4400.16 -105.883 -47.139 -107.038 -4469.86 5.95371 -50.0986 -0.0797321 -3994.7 ENERGY: 2617 2585.5746 3618.4936 5551.4455 9.7829 -90770.9625 2279.7936 0.0000 0.0000 0.0000 -76725.8723 0.0000 -76725.8723 -76725.8723 0.0000 -4293.6492 -4288.2373 329585.6008 -4293.6492 -4288.2373 PRESSURE: 2618 -4415.59 -113.677 -48.2742 -113.677 -4468.23 5.44346 -48.2742 5.44346 -3987.66 GPRESSURE: 2618 -4413.39 -117.024 -43.0331 -117.74 -4474.9 8.58791 -49.8419 0.179969 -3989.05 ENERGY: 2618 2586.2845 3618.1985 5551.5582 9.6050 -90772.6273 2280.8698 0.0000 0.0000 0.0000 -76726.1113 0.0000 -76726.1113 -76726.1113 0.0000 -4290.4950 -4292.4480 329585.6008 -4290.4950 -4292.4480 PRESSURE: 2619 -4433.27 -130.879 -43.45 -130.879 -4472.62 6.2401 -43.45 6.2401 -3971.07 GPRESSURE: 2619 -4439.66 -139.556 -34.924 -139.421 -4484.96 14.1188 -49.4169 0.945988 -3978.06 ENERGY: 2619 2601.4787 3621.6869 5551.9581 9.6483 -90776.0508 2284.8251 0.0000 0.0000 0.0000 -76706.4535 0.0000 -76706.4535 -76706.4535 0.0000 -4292.3175 -4300.8969 329585.6008 -4292.3175 -4300.8969 LINE MINIMIZER BRACKET: DX 0.000660203 0.00132041 DU -0.239007 19.6578 DUDX -5418.82 4785.33 25282.1 PRESSURE: 2620 -4413.08 -109.741 -49.3857 -109.741 -4468.78 5.33804 -49.3857 5.33804 -3993.11 GPRESSURE: 2620 -4407.3 -111.814 -44.9069 -112.734 -4472.58 7.37614 -49.9282 0.069812 -3991.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2585.3861 3618.1665 5551.4985 9.6706 -90771.8786 2280.2947 0.0000 0.0000 0.0000 -76726.8623 0.0000 -76726.8623 -76726.8623 0.0000 -4291.6584 -4290.5236 329585.6008 -4291.6584 -4290.5236 LINE MINIMIZER BRACKET: DX 0.000353318 0.000306885 DU -0.989957 0.75095 DUDX -5418.82 39.8389 4785.33 PRESSURE: 2621 -4412.83 -109.288 -49.5228 -109.288 -4468.9 5.31463 -49.5228 5.31463 -3993.79 GPRESSURE: 2621 -4406.6 -111.213 -45.1321 -112.156 -4472.33 7.2247 -49.9472 0.0462089 -3992 ENERGY: 2621 2585.3461 3618.1817 5551.4925 9.6800 -90771.7984 2280.2368 0.0000 0.0000 0.0000 -76726.8614 0.0000 -76726.8614 -76726.8614 0.0000 -4291.8365 -4290.3088 329585.6008 -4291.8365 -4290.3088 LINE MINIMIZER BRACKET: DX 3.53318e-05 0.000306885 DU -0.000826637 0.75095 DUDX -506.176 39.8389 4785.33 PRESSURE: 2622 -4413.01 -109.602 -49.4282 -109.602 -4468.84 5.32665 -49.4282 5.32665 -3993.33 GPRESSURE: 2622 -4407.09 -111.629 -44.9767 -112.556 -4472.52 7.32419 -49.9336 0.0585345 -3991.79 ENERGY: 2622 2585.3720 3618.1708 5551.4966 9.6735 -90771.8645 2280.2763 0.0000 0.0000 0.0000 -76726.8753 0.0000 -76726.8753 -76726.8753 0.0000 -4291.7268 -4290.4691 329585.6008 -4291.7268 -4290.4691 LINE MINIMIZER BRACKET: DX 2.42021e-05 1.11297e-05 DU -0.013865 0.0130384 DUDX -506.176 -132.16 39.8389 PRESSURE: 2623 -4413.01 -109.613 -49.4234 -109.613 -4468.83 5.32874 -49.4234 5.32874 -3993.31 GPRESSURE: 2623 -4407.11 -111.644 -44.9691 -112.571 -4472.52 7.33042 -49.9324 0.0605502 -3991.78 ENERGY: 2623 2585.3734 3618.1704 5551.4968 9.6732 -90771.8628 2280.2781 0.0000 0.0000 0.0000 -76726.8709 0.0000 -76726.8709 -76726.8709 0.0000 -4291.7163 -4290.4709 329585.6008 -4291.7163 -4290.4709 LINE MINIMIZER BRACKET: DX 2.42021e-05 1.11297e-06 DU -0.013865 0.00434557 DUDX -506.176 -132.16 -114.966 PRESSURE: 2624 -4413.01 -109.602 -49.4282 -109.602 -4468.84 5.32665 -49.4282 5.32665 -3993.33 GPRESSURE: 2624 -4407.09 -111.629 -44.9767 -112.556 -4472.52 7.32419 -49.9336 0.0585346 -3991.79 ENERGY: 2624 2585.3720 3618.1708 5551.4966 9.6735 -90771.8645 2280.2763 0.0000 0.0000 0.0000 -76726.8753 0.0000 -76726.8753 -76726.8753 0.0000 -4291.7268 -4290.4691 329585.6008 -4291.7268 -4290.4691 LINE MINIMIZER REDUCING GRADIENT FROM 11887.6 TO 11.8876 PRESSURE: 2625 -4405.54 -107.108 -47.6821 -107.108 -4462.51 7.45543 -47.6821 7.45543 -4005.67 GPRESSURE: 2625 -4410.9 -110.695 -42.1692 -108.981 -4473.73 6.63991 -49.6442 -0.0322212 -4005.39 ENERGY: 2625 2581.3808 3616.5313 5551.3883 9.4780 -90773.2182 2281.9419 0.0000 0.0000 0.0000 -76732.4979 0.0000 -76732.4979 -76732.4979 0.0000 -4291.2391 -4296.6733 329585.6008 -4291.2391 -4296.6733 PRESSURE: 2626 -4400.26 -104.59 -45.954 -104.59 -4458.1 9.57596 -45.954 9.57596 -4020.09 GPRESSURE: 2626 -4415 -109.692 -39.4202 -105.341 -4475.09 5.96224 -49.4069 -0.119981 -4019.31 ENERGY: 2626 2581.6394 3616.1664 5551.3248 9.3815 -90774.6435 2284.0206 0.0000 0.0000 0.0000 -76732.1108 0.0000 -76732.1108 -76732.1108 0.0000 -4292.8171 -4303.1326 329585.6008 -4292.8171 -4303.1326 LINE MINIMIZER BRACKET: DX 0.000727849 0.000727849 DU -5.62261 0.387131 DUDX -11887.6 -3532.13 4826.47 PRESSURE: 2627 -4403 -106.031 -46.9333 -106.031 -4460.35 8.39833 -46.9333 8.39833 -4011.72 GPRESSURE: 2627 -4412.66 -110.282 -40.972 -107.423 -4474.3 6.36469 -49.5396 -0.0508328 -4011.43 ENERGY: 2627 2580.9704 3616.2164 5551.3552 9.4240 -90773.8432 2282.7945 0.0000 0.0000 0.0000 -76733.0827 0.0000 -76733.0827 -76733.0827 0.0000 -4291.6879 -4299.4654 329585.6008 -4291.6879 -4299.4654 LINE MINIMIZER BRACKET: DX 0.000316295 0.000411554 DU -0.584755 0.971885 DUDX -3532.13 99.4928 4826.47 PRESSURE: 2628 -4403.24 -106.139 -47.0079 -106.139 -4460.56 8.30548 -47.0079 8.30548 -4011.11 GPRESSURE: 2628 -4412.49 -110.324 -41.0909 -107.58 -4474.25 6.39387 -49.5494 -0.0478901 -4010.85 ENERGY: 2628 2580.9753 3616.2370 5551.3582 9.4286 -90773.7898 2282.7058 0.0000 0.0000 0.0000 -76733.0849 0.0000 -76733.0849 -76733.0849 0.0000 -4291.6368 -4299.1952 329585.6008 -4291.6368 -4299.1952 LINE MINIMIZER BRACKET: DX 0.000284666 3.16295e-05 DU -0.586992 0.0022371 DUDX -3532.13 -263.729 99.4928 PRESSURE: 2629 -4403.14 -106.094 -46.9724 -106.094 -4460.47 8.34032 -46.9724 8.34032 -4011.35 GPRESSURE: 2629 -4412.56 -110.305 -41.0376 -107.516 -4474.26 6.38069 -49.5391 -0.050976 -4011.08 ENERGY: 2629 2580.9724 3616.2286 5551.3570 9.4268 -90773.8100 2282.7407 0.0000 0.0000 0.0000 -76733.0845 0.0000 -76733.0845 -76733.0845 0.0000 -4291.6555 -4299.3007 329585.6008 -4291.6555 -4299.3007 LINE MINIMIZER BRACKET: DX 0.000284666 1.24704e-05 DU -0.586992 0.000382501 DUDX -3532.13 -263.729 -120.503 PRESSURE: 2630 -4403.24 -106.139 -47.0079 -106.139 -4460.56 8.30548 -47.0079 8.30548 -4011.11 GPRESSURE: 2630 -4412.49 -110.324 -41.0909 -107.58 -4474.25 6.39387 -49.5494 -0.0479 -4010.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2580.9753 3616.2370 5551.3582 9.4286 -90773.7898 2282.7058 0.0000 0.0000 0.0000 -76733.0849 0.0000 -76733.0849 -76733.0849 0.0000 -4291.6368 -4299.1952 329585.6008 -4291.6368 -4299.1952 LINE MINIMIZER REDUCING GRADIENT FROM 10271.7 TO 10.2717 PRESSURE: 2631 -4407.19 -104.998 -47.9649 -104.998 -4465.4 10.0042 -47.9649 10.0042 -4017.38 GPRESSURE: 2631 -4413.38 -109.452 -42.5283 -105.54 -4475.4 8.00868 -50.7291 2.71032 -4013.97 ENERGY: 2631 2581.1154 3616.3878 5551.2951 9.3882 -90777.6099 2283.2409 0.0000 0.0000 0.0000 -76736.1825 0.0000 -76736.1825 -76736.1825 0.0000 -4296.6552 -4300.9148 329585.6008 -4296.6552 -4300.9148 PRESSURE: 2632 -4411.54 -103.892 -48.8755 -103.892 -4470.57 11.733 -48.8755 11.733 -4023.96 GPRESSURE: 2632 -4414.32 -108.612 -43.9156 -103.536 -4476.55 9.66263 -51.861 5.50115 -4017.09 ENERGY: 2632 2582.0582 3616.8186 5551.2422 9.3570 -90781.4139 2283.8500 0.0000 0.0000 0.0000 -76738.0878 0.0000 -76738.0878 -76738.0878 0.0000 -4302.0227 -4302.6528 329585.6008 -4302.0227 -4302.6528 PRESSURE: 2633 -4421.54 -101.653 -50.6159 -101.653 -4481.86 15.2277 -50.6159 15.2277 -4038.21 GPRESSURE: 2633 -4416.48 -106.91 -46.6067 -99.4984 -4478.85 13.0312 -54.0382 11.1375 -4023.42 ENERGY: 2633 2586.3486 3618.5199 5551.1673 9.3235 -90789.0269 2285.2897 0.0000 0.0000 0.0000 -76738.3780 0.0000 -76738.3780 -76738.3780 0.0000 -4313.8680 -4306.2485 329585.6008 -4313.8680 -4306.2485 PRESSURE: 2634 -4446.56 -97.2735 -53.9294 -97.2735 -4508.6 22.4059 -53.9294 22.4059 -4070.52 GPRESSURE: 2634 -4421.67 -103.587 -51.8286 -91.5001 -4483.73 20.0479 -58.21 22.6834 -4036.01 ENERGY: 2634 2604.5314 3625.2749 5551.1399 9.3769 -90804.1774 2289.0514 0.0000 0.0000 0.0000 -76724.8029 0.0000 -76724.8029 -76724.8029 0.0000 -4341.8924 -4313.8030 329585.6008 -4341.8924 -4313.8030 LINE MINIMIZER BRACKET: DX 0.000713321 0.00142664 DU -0.290254 13.5751 DUDX -3669.06 2924.17 16089.6 PRESSURE: 2635 -4416.91 -102.648 -49.8683 -102.648 -4476.73 13.697 -49.8683 13.697 -4031.78 GPRESSURE: 2635 -4415.46 -107.669 -45.4422 -101.285 -4477.83 11.5519 -53.1006 8.66336 -4020.63 ENERGY: 2635 2584.0708 3617.6354 5551.1952 9.3334 -90785.6730 2284.6215 0.0000 0.0000 0.0000 -76738.8167 0.0000 -76738.8167 -76738.8167 0.0000 -4308.4728 -4304.6382 329585.6008 -4308.4728 -4304.6382 LINE MINIMIZER BRACKET: DX 0.000400228 0.000313093 DU -0.728898 0.438644 DUDX -3669.06 31.2753 2924.17 PRESSURE: 2636 -4416.33 -102.78 -49.7639 -102.78 -4476.09 13.5088 -49.7639 13.5088 -4030.98 GPRESSURE: 2636 -4415.32 -107.772 -45.2842 -101.518 -4477.7 11.3705 -52.9721 8.35448 -4020.27 ENERGY: 2636 2583.8242 3617.5379 5551.1993 9.3352 -90785.2403 2284.5402 0.0000 0.0000 0.0000 -76738.8036 0.0000 -76738.8036 -76738.8036 0.0000 -4307.7990 -4304.4298 329585.6008 -4307.7990 -4304.4298 LINE MINIMIZER BRACKET: DX 4.00228e-05 0.000313093 DU -0.0131045 0.438644 DUDX -338.609 31.2753 2924.17 PRESSURE: 2637 -4416.86 -102.664 -49.8575 -102.664 -4476.67 13.677 -49.8575 13.677 -4031.71 GPRESSURE: 2637 -4415.45 -107.682 -45.426 -101.311 -4477.82 11.5324 -53.0873 8.63149 -4020.6 ENERGY: 2637 2584.0457 3617.6255 5551.1956 9.3336 -90785.6333 2284.6133 0.0000 0.0000 0.0000 -76738.8197 0.0000 -76738.8197 -76738.8197 0.0000 -4308.4095 -4304.6217 329585.6008 -4308.4095 -4304.6217 LINE MINIMIZER BRACKET: DX 3.60206e-05 4.00228e-06 DU -0.0160843 0.00297981 DUDX -338.609 -5.7162 31.2753 LINE MINIMIZER REDUCING GRADIENT FROM 9471.67 TO 9.47167 PRESSURE: 2638 -4420.99 -99.6842 -52.3836 -99.6842 -4482.32 4.98444 -52.3836 4.98444 -4036.52 GPRESSURE: 2638 -4411.71 -105.108 -49.1784 -99.9961 -4475.51 6.39673 -56.2735 5.79738 -4021.01 ENERGY: 2638 2585.5437 3618.8644 5551.1154 9.3382 -90793.4364 2285.2861 0.0000 0.0000 0.0000 -76743.2885 0.0000 -76743.2885 -76743.2885 0.0000 -4313.2759 -4302.7423 329585.6008 -4313.2759 -4302.7423 PRESSURE: 2639 -4426.62 -96.5848 -54.9318 -96.5848 -4489.15 -3.601 -54.9318 -3.601 -4042.4 GPRESSURE: 2639 -4408.23 -102.441 -52.9307 -98.5876 -4473.2 1.36324 -59.4497 3.05533 -4021.34 ENERGY: 2639 2589.6906 3621.0964 5551.0783 9.3869 -90801.2095 2286.2166 0.0000 0.0000 0.0000 -76743.7406 0.0000 -76743.7406 -76743.7406 0.0000 -4319.3868 -4300.9230 329585.6008 -4319.3868 -4300.9230 PRESSURE: 2640 -4442.36 -90.1979 -59.7475 -90.1979 -4506.62 -20.7305 -59.7475 -20.7305 -4057.54 GPRESSURE: 2640 -4402.06 -96.9641 -60.0854 -95.6448 -4468.86 -8.68576 -65.446 -2.43206 -4021.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2605.9383 3628.5361 5551.1314 9.6151 -90816.8009 2288.8480 0.0000 0.0000 0.0000 -76732.7321 0.0000 -76732.7321 -76732.7321 0.0000 -4335.5034 -4297.6169 329585.6008 -4335.5034 -4297.6169 LINE MINIMIZER BRACKET: DX 0.00068068 0.00136136 DU -0.452171 11.0085 DUDX -3617.2 2235.83 13942.2 PRESSURE: 2641 -4424.28 -97.7873 -53.9589 -97.7873 -4486.43 -0.290916 -53.9589 -0.290916 -4039.97 GPRESSURE: 2641 -4409.54 -103.476 -51.4954 -99.1357 -4474.14 3.30404 -58.2389 4.11622 -4021.19 ENERGY: 2641 2587.7783 3620.1185 5551.0875 9.3629 -90798.2235 2285.8275 0.0000 0.0000 0.0000 -76744.0488 0.0000 -76744.0488 -76744.0488 0.0000 -4316.8918 -4301.6251 329585.6008 -4316.8918 -4301.6251 LINE MINIMIZER BRACKET: DX 0.000418297 0.000262383 DU -0.760357 0.308185 DUDX -3617.2 -20.1741 2235.83 PRESSURE: 2642 -4424.5 -97.6634 -54.0625 -97.6634 -4486.69 -0.632259 -54.0625 -0.632259 -4040.2 GPRESSURE: 2642 -4409.41 -103.369 -51.6463 -99.0771 -4474.04 3.09959 -58.3664 4.00039 -4021.2 ENERGY: 2642 2587.9518 3620.2096 5551.0863 9.3650 -90798.5184 2285.8647 0.0000 0.0000 0.0000 -76744.0410 0.0000 -76744.0410 -76744.0410 0.0000 -4317.1284 -4301.5505 329585.6008 -4317.1284 -4301.5505 LINE MINIMIZER BRACKET: DX 0.000418297 2.62383e-05 DU -0.760357 0.00784489 DUDX -3617.2 -20.1741 205.452 PRESSURE: 2643 -4424.3 -97.7755 -53.9685 -97.7755 -4486.46 -0.324161 -53.9685 -0.324161 -4039.99 GPRESSURE: 2643 -4409.53 -103.466 -51.5096 -99.1304 -4474.13 3.28448 -58.2508 4.10549 -4021.19 ENERGY: 2643 2587.7954 3620.1275 5551.0874 9.3631 -90798.2536 2285.8312 0.0000 0.0000 0.0000 -76744.0489 0.0000 -76744.0489 -76744.0489 0.0000 -4316.9160 -4301.6182 329585.6008 -4316.9160 -4301.6182 LINE MINIMIZER BRACKET: DX 2.62383e-06 2.36144e-05 DU -8.07919e-05 0.00792569 DUDX -20.1741 2.38744 205.452 LINE MINIMIZER REDUCING GRADIENT FROM 7998.35 TO 7.99835 PRESSURE: 2644 -4415.52 -101.678 -53.6023 -101.678 -4480.82 2.6204 -53.6023 2.6204 -4038.29 GPRESSURE: 2644 -4410.04 -106.209 -51.1631 -104.656 -4475.17 6.93058 -57.8416 8.32865 -4027.53 ENERGY: 2644 2585.0293 3619.9371 5550.9877 9.4089 -90800.2587 2286.8746 0.0000 0.0000 0.0000 -76748.0211 0.0000 -76748.0211 -76748.0211 0.0000 -4311.5425 -4304.2479 329585.6008 -4311.5425 -4304.2479 PRESSURE: 2645 -4407.78 -105.578 -53.2065 -105.578 -4476.33 5.58469 -53.2065 5.58469 -4037.49 GPRESSURE: 2645 -4410.55 -108.955 -50.7671 -110.183 -4476.37 10.5681 -57.3829 12.5451 -4033.84 ENERGY: 2645 2584.2713 3620.5432 5550.9243 9.5118 -90802.2256 2288.1297 0.0000 0.0000 0.0000 -76748.8452 0.0000 -76748.8452 -76748.8452 0.0000 -4307.2008 -4306.9165 329585.6008 -4307.2008 -4306.9165 PRESSURE: 2646 -4395.74 -113.193 -52.7313 -113.193 -4470.78 11.6589 -52.7313 11.6589 -4039.1 GPRESSURE: 2646 -4411.86 -114.274 -50.218 -121.066 -4479.25 17.9084 -56.7206 21.0281 -4046.81 ENERGY: 2646 2588.7844 3624.1458 5550.9070 9.8897 -90806.2649 2291.2711 0.0000 0.0000 0.0000 -76741.2670 0.0000 -76741.2670 -76741.2670 0.0000 -4301.8763 -4312.6361 329585.6008 -4301.8763 -4312.6361 LINE MINIMIZER BRACKET: DX 0.000692426 0.00138485 DU -0.824166 7.57828 DUDX -3514.15 970.817 9947.26 PRESSURE: 2647 -4409.43 -104.696 -53.3116 -104.696 -4477.25 4.89835 -53.3116 4.89835 -4037.61 GPRESSURE: 2647 -4410.43 -108.332 -50.8754 -108.934 -4476.09 9.73297 -57.5033 11.5787 -4032.44 ENERGY: 2647 2584.2667 3620.3377 5550.9354 9.4837 -90801.7949 2287.8294 0.0000 0.0000 0.0000 -76748.9420 0.0000 -76748.9420 -76748.9420 0.0000 -4308.0951 -4306.3230 329585.6008 -4308.0951 -4306.3230 LINE MINIMIZER BRACKET: DX 0.000536897 0.000155529 DU -0.920916 0.0967501 DUDX -3514.15 -36.6887 970.817 PRESSURE: 2648 -4409.27 -104.785 -53.2979 -104.785 -4477.15 4.96519 -53.2979 4.96519 -4037.6 GPRESSURE: 2648 -4410.45 -108.396 -50.8618 -109.059 -4476.12 9.81444 -57.4891 11.6736 -4032.59 ENERGY: 2648 2584.2626 3620.3564 5550.9342 9.4864 -90801.8431 2287.8590 0.0000 0.0000 0.0000 -76748.9445 0.0000 -76748.9445 -76748.9445 0.0000 -4308.0093 -4306.3881 329585.6008 -4308.0093 -4306.3881 LINE MINIMIZER BRACKET: DX 1.55529e-05 0.000139976 DU -0.00251065 0.0992608 DUDX -36.6887 64.0276 970.817 PRESSURE: 2649 -4409.3 -104.772 -53.3003 -104.772 -4477.17 4.95525 -53.3003 4.95525 -4037.6 GPRESSURE: 2649 -4410.45 -108.386 -50.864 -109.041 -4476.12 9.80234 -57.4915 11.6597 -4032.57 ENERGY: 2649 2584.2631 3620.3537 5550.9344 9.4860 -90801.8372 2287.8548 0.0000 0.0000 0.0000 -76748.9452 0.0000 -76748.9452 -76748.9452 0.0000 -4308.0226 -4306.3800 329585.6008 -4308.0226 -4306.3800 LINE MINIMIZER BRACKET: DX 1.33444e-05 2.20846e-06 DU -0.00325611 0.00074546 DUDX -36.6887 49.7198 64.0276 PRESSURE: 2650 -4409.31 -104.765 -53.3029 -104.765 -4477.17 4.9488 -53.3029 4.9488 -4037.6 GPRESSURE: 2650 -4410.45 -108.381 -50.8665 -109.03 -4476.11 9.79467 -57.494 11.6506 -4032.56 TIMING: 2650 CPU: 27.3431, 0.0101178/step Wall: 27.3431, 0.0101178/step, 0.00379418 hours remaining, 3706.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650 2584.2634 3620.3521 5550.9345 9.4858 -90801.8327 2287.8522 0.0000 0.0000 0.0000 -76748.9447 0.0000 -76748.9447 -76748.9447 0.0000 -4308.0296 -4306.3738 329585.6008 -4308.0296 -4306.3738 LINE MINIMIZER BRACKET: DX 1.33444e-06 2.20846e-06 DU -0.000515761 0.00074546 DUDX 41.085 49.7198 64.0276 PRESSURE: 2651 -4409.3 -104.772 -53.3003 -104.772 -4477.17 4.95525 -53.3003 4.95525 -4037.6 GPRESSURE: 2651 -4410.45 -108.386 -50.864 -109.041 -4476.12 9.80233 -57.4915 11.6597 -4032.57 ENERGY: 2651 2584.2631 3620.3537 5550.9344 9.4860 -90801.8372 2287.8548 0.0000 0.0000 0.0000 -76748.9452 0.0000 -76748.9452 -76748.9452 0.0000 -4308.0226 -4306.3799 329585.6008 -4308.0226 -4306.3799 LINE MINIMIZER REDUCING GRADIENT FROM 9151.45 TO 9.15145 PRESSURE: 2652 -4400.73 -100.428 -52.2237 -100.428 -4469.39 3.56727 -52.2237 3.56727 -4013.49 GPRESSURE: 2652 -4411.2 -102.114 -49.9244 -105.225 -4473.51 6.41095 -54.9114 7.42866 -4020.15 ENERGY: 2652 2581.4831 3620.2309 5550.8699 9.5443 -90802.9646 2288.0736 0.0000 0.0000 0.0000 -76752.7629 0.0000 -76752.7629 -76752.7629 0.0000 -4294.5389 -4301.6206 329585.6008 -4294.5389 -4301.6206 PRESSURE: 2653 -4393.53 -96.0758 -51.2112 -96.0758 -4462.95 2.18385 -51.2112 2.18385 -3990.63 GPRESSURE: 2653 -4412.2 -95.8449 -49.0458 -101.41 -4471.1 3.02518 -52.3902 3.19073 -4007.9 ENERGY: 2653 2580.9611 3620.8622 5550.8363 9.6549 -90804.1939 2288.5277 0.0000 0.0000 0.0000 -76753.3517 0.0000 -76753.3517 -76753.3517 0.0000 -4282.3733 -4297.0645 329585.6008 -4282.3733 -4297.0645 PRESSURE: 2654 -4382.59 -87.2973 -49.3307 -87.2973 -4453.87 -0.318902 -49.3307 -0.318902 -3948.43 GPRESSURE: 2654 -4414.26 -83.2514 -47.4191 -93.7236 -4466.61 -3.48697 -47.4805 -5.05054 -3983.68 ENERGY: 2654 2586.6960 3624.3927 5550.8613 10.0350 -90806.6411 2290.1365 0.0000 0.0000 0.0000 -76744.5196 0.0000 -76744.5196 -76744.5196 0.0000 -4261.6311 -4288.1823 329585.6008 -4261.6311 -4288.1823 LINE MINIMIZER BRACKET: DX 0.000606262 0.00121252 DU -0.588861 8.83208 DUDX -3679.07 1795.22 12756.8 PRESSURE: 2655 -4395.75 -97.5132 -51.5339 -97.5132 -4464.92 2.59169 -51.5339 2.59169 -3997.94 GPRESSURE: 2655 -4411.88 -97.9015 -49.3257 -102.676 -4471.89 4.08211 -53.2021 4.52425 -4011.88 ENERGY: 2655 2580.8830 3620.5746 5550.8438 9.6133 -90803.8070 2288.3547 0.0000 0.0000 0.0000 -76753.5377 0.0000 -76753.5377 -76753.5377 0.0000 -4286.2030 -4298.5480 329585.6008 -4286.2030 -4298.5480 LINE MINIMIZER BRACKET: DX 0.000409557 0.000196704 DU -0.774821 0.185959 DUDX -3679.07 18.8516 1795.22 PRESSURE: 2656 -4396.23 -97.8196 -51.5985 -97.8196 -4465.33 2.69197 -51.5985 2.69197 -3999.45 GPRESSURE: 2656 -4411.81 -98.3367 -49.3805 -102.945 -4472.04 4.31739 -53.369 4.81766 -4012.69 ENERGY: 2656 2580.8966 3620.5248 5550.8458 9.6053 -90803.7160 2288.3217 0.0000 0.0000 0.0000 -76753.5218 0.0000 -76753.5218 -76753.5218 0.0000 -4287.0039 -4298.8455 329585.6008 -4287.0039 -4298.8455 LINE MINIMIZER BRACKET: DX 4.09557e-05 0.000196704 DU -0.0158487 0.185959 DUDX -350.966 18.8516 1795.22 PRESSURE: 2657 -4395.8 -97.5417 -51.5392 -97.5417 -4464.96 2.60225 -51.5392 2.60225 -3998.09 GPRESSURE: 2657 -4411.87 -97.9428 -49.3301 -102.701 -4471.9 4.10622 -53.2175 4.55411 -4011.96 ENERGY: 2657 2580.8839 3620.5695 5550.8440 9.6125 -90803.7983 2288.3513 0.0000 0.0000 0.0000 -76753.5371 0.0000 -76753.5371 -76753.5371 0.0000 -4286.2832 -4298.5781 329585.6008 -4286.2832 -4298.5781 LINE MINIMIZER BRACKET: DX 4.09557e-06 0.000196704 DU -0.000550466 0.185959 DUDX -18.1409 18.8516 1795.22 PRESSURE: 2658 -4395.76 -97.5162 -51.5346 -97.5162 -4464.92 2.59271 -51.5346 2.59271 -3997.95 GPRESSURE: 2658 -4411.88 -97.9057 -49.3263 -102.678 -4471.89 4.08449 -53.2038 4.52718 -4011.89 ENERGY: 2658 2580.8831 3620.5741 5550.8438 9.6132 -90803.8062 2288.3543 0.0000 0.0000 0.0000 -76753.5377 0.0000 -76753.5377 -76753.5377 0.0000 -4286.2110 -4298.5510 329585.6008 -4286.2110 -4298.5510 LINE MINIMIZER BRACKET: DX 4.09557e-07 0.000196704 DU -3.36493e-05 0.185959 DUDX 15.1528 18.8516 1795.22 PRESSURE: 2659 -4395.75 -97.5132 -51.5339 -97.5132 -4464.92 2.59169 -51.5339 2.59169 -3997.94 GPRESSURE: 2659 -4411.88 -97.9015 -49.3257 -102.676 -4471.89 4.0821 -53.2021 4.52425 -4011.88 ENERGY: 2659 2580.8830 3620.5746 5550.8438 9.6133 -90803.8070 2288.3547 0.0000 0.0000 0.0000 -76753.5377 0.0000 -76753.5377 -76753.5377 0.0000 -4286.2030 -4298.5480 329585.6008 -4286.2030 -4298.5480 LINE MINIMIZER REDUCING GRADIENT FROM 8133.5 TO 8.1335 PRESSURE: 2660 -4394.31 -98.6479 -52.351 -98.6479 -4466.49 3.22246 -52.351 3.22246 -3999.09 GPRESSURE: 2660 -4405.52 -98.4557 -50.3604 -103.306 -4467.33 3.0983 -52.3972 2.66984 -4009.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2581.7963 3620.5738 5550.8525 9.6120 -90808.9689 2289.0727 0.0000 0.0000 0.0000 -76757.0617 0.0000 -76757.0617 -76757.0617 0.0000 -4286.6310 -4294.1614 329585.6008 -4286.6310 -4294.1614 PRESSURE: 2661 -4394.08 -99.7811 -53.1059 -99.7811 -4469.21 3.81376 -53.1059 3.81376 -4001.26 GPRESSURE: 2661 -4399.31 -99.0251 -51.3248 -103.956 -4462.82 2.05753 -51.5217 0.748892 -4007.41 ENERGY: 2661 2584.8371 3621.2653 5550.8840 9.6435 -90814.1666 2290.0093 0.0000 0.0000 0.0000 -76757.5274 0.0000 -76757.5274 -76757.5274 0.0000 -4288.1834 -4289.8464 329585.6008 -4288.1834 -4289.8464 PRESSURE: 2662 -4397.41 -102.034 -54.48 -102.034 -4478.2 5.09461 -54.48 5.09461 -4008.49 GPRESSURE: 2662 -4387.5 -100.204 -53.1027 -105.295 -4454.05 0.0208154 -49.6234 -3.05415 -4002.88 ENERGY: 2662 2597.2969 3624.7272 5551.0154 9.8056 -90824.7006 2292.5343 0.0000 0.0000 0.0000 -76749.3213 0.0000 -76749.3213 -76749.3213 0.0000 -4294.7024 -4281.4761 329585.6008 -4294.7024 -4281.4761 LINE MINIMIZER BRACKET: DX 0.00062231 0.00124462 DU -0.465741 8.20614 DUDX -3205.9 1718.85 11564.3 PRESSURE: 2663 -4394.05 -99.3791 -52.8473 -99.3791 -4468.17 3.6035 -52.8473 3.6035 -4000.4 GPRESSURE: 2663 -4401.49 -98.8187 -50.9958 -103.72 -4464.42 2.41735 -51.8308 1.41347 -4008.2 ENERGY: 2663 2583.5365 3620.9458 5550.8704 9.6288 -90812.3755 2289.6583 0.0000 0.0000 0.0000 -76757.7357 0.0000 -76757.7357 -76757.7357 0.0000 -4287.5426 -4291.3685 329585.6008 -4287.5426 -4291.3685 LINE MINIMIZER BRACKET: DX 0.00040554 0.000216771 DU -0.673995 0.208255 DUDX -3205.9 3.67546 1718.85 LINE MINIMIZER REDUCING GRADIENT FROM 7102.61 TO 7.10261 PRESSURE: 2664 -4403.45 -100.116 -54.103 -100.116 -4478.13 5.77338 -54.103 5.77338 -4008.79 GPRESSURE: 2664 -4403.04 -99.267 -53.4544 -102.649 -4469.18 5.95807 -52.9931 5.18317 -4011.76 ENERGY: 2664 2585.3019 3620.0215 5550.8247 9.5358 -90817.5597 2290.7963 0.0000 0.0000 0.0000 -76761.0795 0.0000 -76761.0795 -76761.0795 0.0000 -4296.7916 -4294.6606 329585.6008 -4296.7916 -4294.6606 PRESSURE: 2665 -4413.91 -100.902 -55.366 -100.902 -4489.17 7.96671 -55.366 7.96671 -4018.06 GPRESSURE: 2665 -4404.77 -99.7947 -55.8922 -101.657 -4474.09 9.47915 -54.1324 8.93285 -4015.36 ENERGY: 2665 2588.4548 3619.6689 5550.8034 9.4858 -90822.8487 2292.1006 0.0000 0.0000 0.0000 -76762.3351 0.0000 -76762.3351 -76762.3351 0.0000 -4307.0441 -4298.0739 329585.6008 -4307.0441 -4298.0739 PRESSURE: 2666 -4437.44 -102.543 -58.0581 -102.543 -4514.16 12.5769 -58.0581 12.5769 -4039.15 GPRESSURE: 2666 -4408.25 -101.044 -60.8737 -99.8611 -4484.05 16.6392 -56.4991 16.5196 -4022.61 ENERGY: 2666 2598.9227 3620.6792 5550.8342 9.5165 -90833.4713 2295.2041 0.0000 0.0000 0.0000 -76758.3146 0.0000 -76758.3146 -76758.3146 0.0000 -4330.2477 -4304.9714 329585.6008 -4330.2477 -4304.9714 LINE MINIMIZER BRACKET: DX 0.0006278 0.0012556 DU -1.25561 4.02045 DUDX -3655.91 -210.926 6678.59 PRESSURE: 2667 -4416.07 -101.06 -55.6245 -101.06 -4491.5 8.41667 -55.6245 8.41667 -4020.01 GPRESSURE: 2667 -4405.09 -99.9053 -56.383 -101.465 -4475.09 10.1911 -54.3626 9.68946 -4016.08 ENERGY: 2667 2589.2519 3619.6669 5550.8021 9.4810 -90823.9004 2292.3813 0.0000 0.0000 0.0000 -76762.3171 0.0000 -76762.3171 -76762.3171 0.0000 -4309.1934 -4298.7520 329585.6008 -4309.1934 -4298.7520 LINE MINIMIZER BRACKET: DX 0.0006278 0.00012556 DU -1.25561 0.0180032 DUDX -3655.91 -210.926 477.965 PRESSURE: 2668 -4414.57 -100.948 -55.44 -100.948 -4489.86 8.09236 -55.44 8.09236 -4018.64 GPRESSURE: 2668 -4404.89 -99.8265 -56.0358 -101.599 -4474.39 9.68256 -54.1986 9.14993 -4015.58 ENERGY: 2668 2588.6863 3619.6659 5550.8029 9.4842 -90823.1715 2292.1835 0.0000 0.0000 0.0000 -76762.3486 0.0000 -76762.3486 -76762.3486 0.0000 -4307.6917 -4298.2874 329585.6008 -4307.6917 -4298.2874 LINE MINIMIZER BRACKET: DX 3.73739e-05 8.81861e-05 DU -0.0135617 0.031565 DUDX -210.926 -5.86995 477.965 LINE MINIMIZER REDUCING GRADIENT FROM 7546.61 TO 7.54661 PRESSURE: 2669 -4414.21 -99.8845 -50.4915 -99.8845 -4480.1 6.1579 -50.4915 6.1579 -4007.17 GPRESSURE: 2669 -4408.26 -97.6956 -52.0252 -99.1341 -4468.92 7.90789 -48.8054 8.36332 -4008.72 ENERGY: 2669 2587.1124 3618.3026 5550.7420 9.4125 -90823.9590 2292.9660 0.0000 0.0000 0.0000 -76765.4234 0.0000 -76765.4234 -76765.4234 0.0000 -4300.4939 -4295.2985 329585.6008 -4300.4939 -4295.2985 PRESSURE: 2670 -4414.67 -98.8381 -45.4782 -98.8381 -4471.35 4.2991 -45.4782 4.2991 -3996.53 GPRESSURE: 2670 -4411.61 -95.6201 -47.9282 -96.7248 -4463.56 6.19176 -43.3273 7.61791 -4001.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2587.4028 3617.5371 5550.7057 9.3847 -90824.7097 2293.9076 0.0000 0.0000 0.0000 -76765.7719 0.0000 -76765.7719 -76765.7719 0.0000 -4294.1828 -4292.3338 329585.6008 -4294.1828 -4292.3338 PRESSURE: 2671 -4418.61 -96.6942 -35.4103 -96.6942 -4456.99 0.774279 -35.4103 0.774279 -3978.15 GPRESSURE: 2671 -4418.78 -91.517 -39.6339 -91.9666 -4453.27 2.90897 -32.2658 6.21328 -3988.51 ENERGY: 2671 2593.5803 3617.7999 5550.7069 9.4609 -90826.4069 2296.2654 0.0000 0.0000 0.0000 -76758.5933 0.0000 -76758.5933 -76758.5933 0.0000 -4284.5822 -4286.8517 329585.6008 -4284.5822 -4286.8517 LINE MINIMIZER BRACKET: DX 0.000577733 0.00115547 DU -0.348476 7.17854 DUDX -2954.88 1637.27 10826.5 PRESSURE: 2672 -4414.4 -99.1833 -47.2753 -99.1833 -4474.41 4.97645 -47.2753 4.97645 -4000.29 GPRESSURE: 2672 -4410.37 -96.3383 -49.3917 -97.5651 -4465.49 6.82049 -45.2979 7.89229 -4004.31 ENERGY: 2672 2587.0805 3617.7475 5550.7161 9.3898 -90824.4212 2293.5451 0.0000 0.0000 0.0000 -76765.9422 0.0000 -76765.9422 -76765.9422 0.0000 -4296.3643 -4293.3918 329585.6008 -4296.3643 -4293.3918 LINE MINIMIZER BRACKET: DX 0.000366636 0.000211097 DU -0.518786 0.17031 DUDX -2954.88 -40.782 1637.27 PRESSURE: 2673 -4414.42 -99.1468 -47.0916 -99.1468 -4474.11 4.90787 -47.0916 4.90787 -3999.9 GPRESSURE: 2673 -4410.51 -96.2646 -49.2405 -97.478 -4465.3 6.75747 -45.0976 7.86336 -4004.06 ENERGY: 2673 2587.1015 3617.7228 5550.7150 9.3890 -90824.4526 2293.5804 0.0000 0.0000 0.0000 -76765.9439 0.0000 -76765.9439 -76765.9439 0.0000 -4296.1436 -4293.2885 329585.6008 -4296.1436 -4293.2885 LINE MINIMIZER BRACKET: DX 2.11097e-05 0.000189988 DU -0.0017137 0.172023 DUDX -40.782 127.031 1637.27 PRESSURE: 2674 -4414.42 -99.1568 -47.1485 -99.1568 -4474.2 4.92985 -47.1485 4.92985 -4000.02 GPRESSURE: 2674 -4410.47 -96.2861 -49.2872 -97.5035 -4465.36 6.77771 -45.1598 7.87298 -4004.14 ENERGY: 2674 2587.0948 3617.7303 5550.7153 9.3892 -90824.4441 2293.5696 0.0000 0.0000 0.0000 -76765.9449 0.0000 -76765.9449 -76765.9449 0.0000 -4296.2122 -4293.3214 329585.6008 -4296.2122 -4293.3214 LINE MINIMIZER BRACKET: DX 1.46701e-05 6.43959e-06 DU -0.00268223 0.000968532 DUDX -40.782 75.8339 127.031 PRESSURE: 2675 -4414.41 -99.1632 -47.1672 -99.1632 -4474.23 4.93417 -47.1672 4.93417 -4000.05 GPRESSURE: 2675 -4410.45 -96.2963 -49.3026 -97.5154 -4465.38 6.78147 -45.1802 7.87335 -4004.16 ENERGY: 2675 2587.0926 3617.7328 5550.7154 9.3893 -90824.4396 2293.5660 0.0000 0.0000 0.0000 -76765.9434 0.0000 -76765.9434 -76765.9434 0.0000 -4296.2330 -4293.3302 329585.6008 -4296.2330 -4293.3302 LINE MINIMIZER BRACKET: DX 2.15041e-06 6.43959e-06 DU -0.00144583 0.000968532 DUDX 58.7429 75.8339 127.031 PRESSURE: 2676 -4414.42 -99.1568 -47.1485 -99.1568 -4474.2 4.92985 -47.1485 4.92985 -4000.02 GPRESSURE: 2676 -4410.47 -96.2861 -49.2871 -97.5035 -4465.36 6.77771 -45.1597 7.87297 -4004.14 ENERGY: 2676 2587.0948 3617.7303 5550.7153 9.3892 -90824.4442 2293.5696 0.0000 0.0000 0.0000 -76765.9449 0.0000 -76765.9449 -76765.9449 0.0000 -4296.2122 -4293.3214 329585.6008 -4296.2122 -4293.3214 LINE MINIMIZER REDUCING GRADIENT FROM 6842.64 TO 6.84264 PRESSURE: 2677 -4408.35 -102.527 -49.3072 -102.527 -4467.66 8.4821 -49.3072 8.4821 -4006.47 GPRESSURE: 2677 -4411.93 -99.2684 -51.1981 -100.374 -4466.03 7.97986 -45.9432 9.84041 -4013.24 ENERGY: 2677 2584.1755 3616.5409 5550.6634 9.3942 -90824.0175 2294.4180 0.0000 0.0000 0.0000 -76768.8255 0.0000 -76768.8255 -76768.8255 0.0000 -4294.1604 -4297.0698 329585.6008 -4294.1604 -4297.0698 PRESSURE: 2678 -4403.27 -105.823 -51.4421 -105.823 -4462 12.0839 -51.4421 12.0839 -4013.71 GPRESSURE: 2678 -4413.64 -102.22 -53.0559 -103.212 -4466.8 9.21563 -46.6845 11.8372 -4022.45 ENERGY: 2678 2582.7826 3615.8603 5550.6331 9.4405 -90823.6691 2295.4049 0.0000 0.0000 0.0000 -76769.5478 0.0000 -76769.5478 -76769.5478 0.0000 -4292.9948 -4300.9636 329585.6008 -4292.9948 -4300.9636 PRESSURE: 2679 -4395.38 -112.306 -55.9347 -112.306 -4453.25 19.3376 -55.9347 19.3376 -4030.34 GPRESSURE: 2679 -4417.13 -108.148 -56.93 -108.9 -4468.55 11.6877 -48.3193 15.8123 -4040.92 ENERGY: 2679 2584.5816 3616.0231 5550.6370 9.6548 -90822.9239 2297.7926 0.0000 0.0000 0.0000 -76764.2349 0.0000 -76764.2349 -76764.2349 0.0000 -4292.9925 -4308.8674 329585.6008 -4292.9925 -4308.8674 LINE MINIMIZER BRACKET: DX 0.00058186 0.00116372 DU -0.722284 5.31284 DUDX -3051.89 738.134 8318.97 PRESSURE: 2680 -4404.16 -105.226 -51.0305 -105.226 -4462.99 11.4279 -51.0305 11.4279 -4012.33 GPRESSURE: 2680 -4413.32 -101.684 -52.6996 -102.697 -4466.65 9.00221 -46.5336 11.481 -4020.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2582.9265 3615.9486 5550.6371 9.4287 -90823.7427 2295.2104 0.0000 0.0000 0.0000 -76769.5913 0.0000 -76769.5913 -76769.5913 0.0000 -4293.1620 -4300.2437 329585.6008 -4293.1620 -4300.2437 LINE MINIMIZER BRACKET: DX 0.000473373 0.000108486 DU -0.76586 0.0435768 DUDX -3051.89 31.4703 738.134 PRESSURE: 2681 -4404.58 -104.955 -50.855 -104.955 -4463.43 11.1288 -50.855 11.1288 -4011.75 GPRESSURE: 2681 -4413.2 -101.442 -52.5467 -102.462 -4466.59 8.89592 -46.4719 11.3131 -4020.03 ENERGY: 2681 2583.0059 3615.9927 5550.6391 9.4241 -90823.7834 2295.1270 0.0000 0.0000 0.0000 -76769.5946 0.0000 -76769.5946 -76769.5946 0.0000 -4293.2537 -4299.9403 329585.6008 -4293.2537 -4299.9403 LINE MINIMIZER BRACKET: DX 0.000426036 4.73373e-05 DU -0.769075 0.00321486 DUDX -3051.89 -276.859 31.4703 PRESSURE: 2682 -4404.41 -105.069 -50.9208 -105.069 -4463.25 11.2507 -50.9208 11.2507 -4011.98 GPRESSURE: 2682 -4413.25 -101.544 -52.6034 -102.562 -4466.61 8.94058 -46.492 11.3821 -4020.32 ENERGY: 2682 2582.9728 3615.9746 5550.6383 9.4259 -90823.7648 2295.1604 0.0000 0.0000 0.0000 -76769.5928 0.0000 -76769.5928 -76769.5928 0.0000 -4293.2136 -4300.0597 329585.6008 -4293.2136 -4300.0597 LINE MINIMIZER BRACKET: DX 0.000426036 1.90064e-05 DU -0.769075 0.00172524 DUDX -3051.89 -276.859 -153.062 PRESSURE: 2683 -4404.58 -104.955 -50.855 -104.955 -4463.43 11.1288 -50.855 11.1288 -4011.75 GPRESSURE: 2683 -4413.2 -101.442 -52.5467 -102.462 -4466.59 8.89591 -46.4719 11.3131 -4020.03 ENERGY: 2683 2583.0059 3615.9927 5550.6391 9.4241 -90823.7834 2295.1270 0.0000 0.0000 0.0000 -76769.5946 0.0000 -76769.5946 -76769.5946 0.0000 -4293.2537 -4299.9403 329585.6008 -4293.2537 -4299.9403 LINE MINIMIZER REDUCING GRADIENT FROM 6271.56 TO 6.27156 PRESSURE: 2684 -4411.67 -102.322 -50.2002 -102.322 -4468.2 12.3445 -50.2002 12.3445 -4019.31 GPRESSURE: 2684 -4417.29 -100.259 -51.4207 -100.873 -4469.33 9.21672 -45.3831 11.5579 -4022.28 ENERGY: 2684 2583.7926 3615.6149 5550.5783 9.4639 -90828.3009 2296.4481 0.0000 0.0000 0.0000 -76772.4031 0.0000 -76772.4031 -76772.4031 0.0000 -4299.7275 -4302.9671 329585.6008 -4299.7275 -4302.9671 PRESSURE: 2685 -4419.3 -99.6468 -49.5439 -99.6468 -4473.74 13.6382 -49.5439 13.6382 -4027.74 GPRESSURE: 2685 -4421.32 -99.0648 -50.283 -99.267 -4472.21 9.59462 -44.2765 11.8644 -4024.8 ENERGY: 2685 2585.6864 3615.6778 5550.5372 9.5398 -90832.8898 2297.8839 0.0000 0.0000 0.0000 -76773.5647 0.0000 -76773.5647 -76773.5647 0.0000 -4306.9225 -4306.1072 329585.6008 -4306.9225 -4306.1072 PRESSURE: 2686 -4436.73 -94.2843 -48.3135 -94.2843 -4486.79 16.3846 -48.3135 16.3846 -4046.23 GPRESSURE: 2686 -4429.79 -96.7312 -48.0619 -96.1116 -4477.99 10.4511 -42.1252 12.5713 -4029.7 ENERGY: 2686 2592.7969 3617.1237 5550.5145 9.7993 -90842.0892 2301.0994 0.0000 0.0000 0.0000 -76770.7555 0.0000 -76770.7555 -76770.7555 0.0000 -4323.2506 -4312.4929 329585.6008 -4323.2506 -4312.4929 LINE MINIMIZER BRACKET: DX 0.00059068 0.00118136 DU -1.16162 2.80927 DUDX -3396.67 -522.421 5226.06 PRESSURE: 2687 -4420.94 -99.1108 -49.4257 -99.1108 -4474.89 13.8902 -49.4257 13.8902 -4029.42 GPRESSURE: 2687 -4422.17 -98.8283 -50.067 -98.9466 -4472.75 9.6621 -44.0685 11.9157 -4025.24 ENERGY: 2687 2586.1980 3615.7432 5550.5314 9.5593 -90833.7905 2298.1848 0.0000 0.0000 0.0000 -76773.5738 0.0000 -76773.5738 -76773.5738 0.0000 -4308.4179 -4306.7191 329585.6008 -4308.4179 -4306.7191 LINE MINIMIZER BRACKET: DX 0.000118136 0.00106322 DU -0.0090614 2.81833 DUDX -522.421 52.4261 5226.06 PRESSURE: 2688 -4420.61 -99.2047 -49.4529 -99.2047 -4474.67 13.8464 -49.4529 13.8464 -4029.08 GPRESSURE: 2688 -4422 -98.8614 -50.1142 -98.9968 -4472.65 9.65626 -44.1138 11.9123 -4025.15 ENERGY: 2688 2586.0905 3615.7285 5550.5325 9.5552 -90833.6150 2298.1234 0.0000 0.0000 0.0000 -76773.5848 0.0000 -76773.5848 -76773.5848 0.0000 -4308.1208 -4306.6031 329585.6008 -4308.1208 -4306.6031 LINE MINIMIZER BRACKET: DX 9.41546e-05 2.39815e-05 DU -0.0201074 0.011046 DUDX -522.421 -64.2365 52.4261 PRESSURE: 2689 -4420.64 -99.194 -49.4482 -99.194 -4474.69 13.85 -49.4482 13.85 -4029.11 GPRESSURE: 2689 -4422.01 -98.8568 -50.1072 -98.9906 -4472.66 9.65625 -44.1073 11.9121 -4025.16 ENERGY: 2689 2586.1012 3615.7299 5550.5324 9.5556 -90833.6297 2298.1295 0.0000 0.0000 0.0000 -76773.5810 0.0000 -76773.5810 -76773.5810 0.0000 -4308.1473 -4306.6114 329585.6008 -4308.1473 -4306.6114 LINE MINIMIZER BRACKET: DX 9.41546e-05 2.39815e-06 DU -0.0201074 0.00381303 DUDX -522.421 -64.2365 -52.5631 PRESSURE: 2690 -4420.61 -99.2047 -49.4529 -99.2047 -4474.67 13.8464 -49.4529 13.8464 -4029.08 GPRESSURE: 2690 -4422 -98.8614 -50.1142 -98.9968 -4472.65 9.65627 -44.1138 11.9123 -4025.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2586.0905 3615.7285 5550.5325 9.5552 -90833.6149 2298.1234 0.0000 0.0000 0.0000 -76773.5848 0.0000 -76773.5848 -76773.5848 0.0000 -4308.1208 -4306.6031 329585.6008 -4308.1208 -4306.6031 LINE MINIMIZER REDUCING GRADIENT FROM 6146.22 TO 6.14622 PRESSURE: 2691 -4425.82 -96.0203 -48.9601 -96.0203 -4478.83 12.5424 -48.9601 12.5424 -4037.18 GPRESSURE: 2691 -4420.6 -96.5974 -49.6145 -95.9474 -4470.48 10.1958 -44.0165 12.2423 -4026.37 ENERGY: 2691 2587.2975 3616.4577 5550.5151 9.5982 -90839.0001 2298.8910 0.0000 0.0000 0.0000 -76776.2406 0.0000 -76776.2406 -76776.2406 0.0000 -4313.9464 -4305.8191 329585.6008 -4313.9464 -4305.8191 PRESSURE: 2692 -4431.61 -92.7584 -48.4676 -92.7584 -4483.57 11.282 -48.4676 11.282 -4045.96 GPRESSURE: 2692 -4419.22 -94.28 -49.1014 -92.8501 -4468.27 10.7758 -43.9025 12.6081 -4027.7 ENERGY: 2692 2589.5222 3617.5745 5550.5146 9.6621 -90844.3917 2299.7631 0.0000 0.0000 0.0000 -76777.3552 0.0000 -76777.3552 -76777.3552 0.0000 -4320.3793 -4305.0632 329585.6008 -4320.3793 -4305.0632 PRESSURE: 2693 -4444.88 -86.2084 -47.482 -86.2084 -4494.9 8.70344 -47.482 8.70344 -4065.76 GPRESSURE: 2693 -4416.49 -89.6935 -48.0211 -86.7051 -4463.88 11.8369 -43.6161 13.2365 -4030.88 ENERGY: 2693 2597.0263 3620.9704 5550.5643 9.8520 -90855.2870 2301.8201 0.0000 0.0000 0.0000 -76775.0538 0.0000 -76775.0538 -76775.0538 0.0000 -4335.1770 -4303.7505 329585.6008 -4335.1770 -4303.7505 LINE MINIMIZER BRACKET: DX 0.000559198 0.0011184 DU -1.11455 2.30138 DUDX -3406.4 -667.196 4812.33 PRESSURE: 2694 -4433.09 -91.9532 -48.3409 -91.9532 -4484.82 10.9804 -48.3409 10.9804 -4048.24 GPRESSURE: 2694 -4418.86 -93.7101 -48.9675 -92.0891 -4467.73 10.9229 -43.8664 12.702 -4028.07 ENERGY: 2694 2590.2221 3617.9070 5550.5171 9.6809 -90845.7171 2299.9925 0.0000 0.0000 0.0000 -76777.3976 0.0000 -76777.3976 -76777.3976 0.0000 -4322.0521 -4304.8878 329585.6008 -4322.0521 -4304.8878 LINE MINIMIZER BRACKET: DX 0.000136918 0.000981477 DU -0.0423952 2.34377 DUDX -667.196 3.52712 4812.33 LINE MINIMIZER REDUCING GRADIENT FROM 6551.49 TO 6.55149 PRESSURE: 2695 -4428.06 -93.0927 -48.718 -93.0927 -4479.11 9.21763 -48.718 9.21763 -4046.77 GPRESSURE: 2695 -4417.99 -94.8733 -49.459 -91.8796 -4465.68 9.6705 -44.1999 11.0615 -4029.39 ENERGY: 2695 2588.1828 3618.3346 5550.5220 9.6887 -90847.4884 2300.6341 0.0000 0.0000 0.0000 -76780.1261 0.0000 -76780.1261 -76780.1261 0.0000 -4317.9790 -4304.3542 329585.6008 -4317.9790 -4304.3542 PRESSURE: 2696 -4423.58 -94.2977 -49.1057 -94.2977 -4474.06 7.53838 -49.1057 7.53838 -4045.87 GPRESSURE: 2696 -4417.11 -96.1277 -49.9504 -91.7585 -4463.66 8.49881 -44.5405 9.49967 -4030.69 ENERGY: 2696 2587.0790 3619.1154 5550.5449 9.7245 -90849.2429 2301.3818 0.0000 0.0000 0.0000 -76781.3973 0.0000 -76781.3973 -76781.3973 0.0000 -4314.5048 -4303.8180 329585.6008 -4314.5048 -4303.8180 PRESSURE: 2697 -4416.22 -96.7265 -49.9924 -96.7265 -4465.97 4.15044 -49.9924 4.15044 -4046.05 GPRESSURE: 2697 -4415.19 -98.7455 -51.038 -91.6269 -4459.69 6.11921 -45.3121 6.31896 -4033.49 ENERGY: 2697 2587.6833 3621.7364 5550.6446 9.8807 -90852.7520 2303.1948 0.0000 0.0000 0.0000 -76779.6122 0.0000 -76779.6122 -76779.6122 0.0000 -4309.4135 -4302.7900 329585.6008 -4309.4135 -4302.7900 LINE MINIMIZER BRACKET: DX 0.000521229 0.00104246 DU -1.27126 1.78514 DUDX -3809.92 -1066.05 4431.93 PRESSURE: 2698 -4421.97 -94.7781 -49.2579 -94.7781 -4472.28 6.85817 -49.2579 6.85817 -4045.68 GPRESSURE: 2698 -4416.72 -96.6333 -50.1412 -91.7391 -4462.87 8.01479 -44.6728 8.86092 -4031.18 ENERGY: 2698 2586.9040 3619.5087 5550.5584 9.7457 -90849.8943 2301.6968 0.0000 0.0000 0.0000 -76781.4806 0.0000 -76781.4806 -76781.4806 0.0000 -4313.3106 -4303.5898 329585.6008 -4313.3106 -4303.5898 LINE MINIMIZER BRACKET: DX 0.000199985 0.000842473 DU -0.0833 1.86844 DUDX -1066.05 -12.4796 4431.93 PRESSURE: 2699 -4421.32 -94.9845 -49.3348 -94.9845 -4471.57 6.57829 -49.3348 6.57829 -4045.67 GPRESSURE: 2699 -4416.56 -96.8523 -50.2343 -91.7373 -4462.54 7.81715 -44.74 8.5967 -4031.43 ENERGY: 2699 2586.8716 3619.6900 5550.5649 9.7559 -90850.1831 2301.8342 0.0000 0.0000 0.0000 -76781.4666 0.0000 -76781.4666 -76781.4666 0.0000 -4312.8516 -4303.5118 329585.6008 -4312.8516 -4303.5118 LINE MINIMIZER BRACKET: DX 0.000199985 8.42473e-05 DU -0.0833 0.014074 DUDX -1066.05 -12.4796 431.408 PRESSURE: 2700 -4421.9 -94.7978 -49.2707 -94.7978 -4472.2 6.83568 -49.2707 6.83568 -4045.68 GPRESSURE: 2700 -4416.7 -96.6547 -50.1555 -91.7381 -4462.83 8.00064 -44.6849 8.83933 -4031.21 TIMING: 2700 CPU: 27.8503, 0.0101434/step Wall: 27.8503, 0.0101434/step, 0.00366291 hours remaining, 3706.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 2586.8997 3619.5264 5550.5590 9.7467 -90849.9226 2301.7104 0.0000 0.0000 0.0000 -76781.4803 0.0000 -76781.4803 -76781.4803 0.0000 -4313.2632 -4303.5814 329585.6008 -4313.2632 -4303.5814 LINE MINIMIZER BRACKET: DX 0.000199985 8.42473e-06 DU -0.0833 0.000301558 DUDX -1066.05 -12.4796 31.9064 PRESSURE: 2701 -4421.96 -94.7804 -49.2608 -94.7804 -4472.28 6.8547 -49.2608 6.8547 -4045.68 GPRESSURE: 2701 -4416.72 -96.636 -50.1444 -91.7389 -4462.87 8.01256 -44.6755 8.85751 -4031.19 ENERGY: 2701 2586.9034 3619.5110 5550.5585 9.7458 -90849.9001 2301.6985 0.0000 0.0000 0.0000 -76781.4828 0.0000 -76781.4828 -76781.4828 0.0000 -4313.3071 -4303.5913 329585.6008 -4313.3071 -4303.5913 LINE MINIMIZER BRACKET: DX 1.08896e-06 7.33577e-06 DU -0.00218588 0.00248743 DUDX -12.4796 -6.74427 31.9064 PRESSURE: 2702 -4421.96 -94.7821 -49.2614 -94.7821 -4472.27 6.85229 -49.2614 6.85229 -4045.68 GPRESSURE: 2702 -4416.72 -96.6377 -50.1451 -91.7388 -4462.86 8.01085 -44.676 8.85527 -4031.19 ENERGY: 2702 2586.9030 3619.5125 5550.5585 9.7459 -90849.9026 2301.6997 0.0000 0.0000 0.0000 -76781.4828 0.0000 -76781.4828 -76781.4828 0.0000 -4313.3030 -4303.5906 329585.6008 -4313.3030 -4303.5906 LINE MINIMIZER BRACKET: DX 7.33577e-07 6.6022e-06 DU -7.7578e-06 0.00249519 DUDX -6.74427 -2.87889 31.9064 LINE MINIMIZER REDUCING GRADIENT FROM 6799.54 TO 6.79954 PRESSURE: 2703 -4410.37 -91.8793 -48.5888 -91.8793 -4459.37 9.23426 -48.5888 9.23426 -4024.59 GPRESSURE: 2703 -4413.79 -94.2328 -49.5543 -88.7124 -4459.87 9.25267 -45.1191 10.8503 -4021.33 ENERGY: 2703 2584.6924 3618.9734 5550.5588 9.7468 -90850.7187 2302.7240 0.0000 0.0000 0.0000 -76784.0234 0.0000 -76784.0234 -76784.0234 0.0000 -4298.1086 -4298.3297 329585.6008 -4298.1086 -4298.3297 PRESSURE: 2704 -4399.51 -89.0286 -47.9548 -89.0286 -4447.14 11.6372 -47.9548 11.6372 -4004.14 GPRESSURE: 2704 -4411.01 -91.9059 -48.9948 -85.7585 -4456.92 10.5183 -45.6011 12.855 -4011.54 ENERGY: 2704 2583.6399 3618.7793 5550.5753 9.7816 -90851.5567 2303.8484 0.0000 0.0000 0.0000 -76784.9323 0.0000 -76784.9323 -76784.9323 0.0000 -4283.5963 -4293.1561 329585.6008 -4283.5963 -4293.1561 PRESSURE: 2705 -4379.6 -83.4538 -46.742 -83.4538 -4424.88 16.347 -46.742 16.347 -3965.31 GPRESSURE: 2705 -4405.56 -87.4544 -47.9161 -80.0563 -4451.3 12.9239 -46.5942 16.7282 -3992.3 ENERGY: 2705 2585.0112 3619.4247 5550.6577 9.9521 -90853.2789 2306.3973 0.0000 0.0000 0.0000 -76781.8358 0.0000 -76781.8358 -76781.8358 0.0000 -4256.5967 -4283.0538 329585.6008 -4256.5967 -4283.0538 LINE MINIMIZER BRACKET: DX 0.000498978 0.000997956 DU -0.908849 3.09644 DUDX -3505.86 -212.926 6374.06 PRESSURE: 2706 -4397.39 -88.4745 -47.8328 -88.4745 -4444.79 12.0961 -47.8328 12.0961 -4000.14 GPRESSURE: 2706 -4410.44 -91.4599 -48.8862 -85.1883 -4456.34 10.7482 -45.7003 13.2328 -4009.61 ENERGY: 2706 2583.5684 3618.7818 5550.5806 9.7926 -90851.7234 2304.0852 0.0000 0.0000 0.0000 -76784.9148 0.0000 -76784.9148 -76784.9148 0.0000 -4280.7717 -4292.1282 329585.6008 -4280.7717 -4292.1282 LINE MINIMIZER BRACKET: DX 0.000498978 9.97956e-05 DU -0.908849 0.0174965 DUDX -3505.86 -212.926 445.578 PRESSURE: 2707 -4398.94 -88.8826 -47.9172 -88.8826 -4446.5 11.7669 -47.9172 11.7669 -4003.04 GPRESSURE: 2707 -4410.87 -91.7898 -48.9609 -85.6077 -4456.77 10.5851 -45.6246 12.9622 -4011.01 ENERGY: 2707 2583.6157 3618.7786 5550.5767 9.7844 -90851.6110 2303.9129 0.0000 0.0000 0.0000 -76784.9427 0.0000 -76784.9427 -76784.9427 0.0000 -4282.8293 -4292.8844 329585.6008 -4282.8293 -4292.8844 LINE MINIMIZER BRACKET: DX 2.73652e-05 7.24304e-05 DU -0.0104301 0.0279266 DUDX -212.926 -32.4232 445.578 PRESSURE: 2708 -4398.78 -88.842 -47.9099 -88.842 -4446.33 11.7963 -47.9099 11.7963 -4002.76 GPRESSURE: 2708 -4410.82 -91.7566 -48.9549 -85.5655 -4456.73 10.598 -45.6332 12.9856 -4010.88 ENERGY: 2708 2583.6098 3618.7786 5550.5770 9.7852 -90851.6235 2303.9301 0.0000 0.0000 0.0000 -76784.9427 0.0000 -76784.9427 -76784.9427 0.0000 -4282.6243 -4292.8100 329585.6008 -4282.6243 -4292.8100 LINE MINIMIZER BRACKET: DX 2.73652e-05 7.24304e-06 DU -0.0104301 6.89957e-06 DUDX -212.926 -32.4232 15.3609 LINE MINIMIZER REDUCING GRADIENT FROM 6953.11 TO 6.95311 PRESSURE: 2709 -4397.75 -89.2682 -50.1875 -89.2682 -4448.69 12.6428 -50.1875 12.6428 -4000.81 GPRESSURE: 2709 -4410.24 -92.3512 -49.9392 -86.323 -4461.29 10.7851 -47.82 14.0047 -4011.36 ENERGY: 2709 2583.3578 3618.9423 5550.5649 9.7651 -90855.1601 2304.9650 0.0000 0.0000 0.0000 -76787.5649 0.0000 -76787.5649 -76787.5649 0.0000 -4282.4163 -4294.2998 329585.6008 -4282.4163 -4294.2998 PRESSURE: 2710 -4397.16 -89.6533 -52.4955 -89.6533 -4451.69 13.5862 -52.4955 13.5862 -3999.42 GPRESSURE: 2710 -4409.55 -92.9277 -50.9503 -87.0629 -4465.87 11.0667 -50.0362 15.11 -4011.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2584.1689 3619.4390 5550.5651 9.7599 -90858.6236 2306.0912 0.0000 0.0000 0.0000 -76788.5995 0.0000 -76788.5995 -76788.5995 0.0000 -4282.7589 -4295.7472 329585.6008 -4282.7589 -4295.7472 PRESSURE: 2711 -4397.79 -90.5464 -56.9852 -90.5464 -4459.76 15.4995 -56.9852 15.4995 -3998.73 GPRESSURE: 2711 -4408.26 -94.2689 -52.8229 -88.7423 -4475.22 11.6469 -54.3306 17.334 -4013.05 ENERGY: 2711 2588.9767 3621.4337 5550.6024 9.7947 -90865.6112 2308.6175 0.0000 0.0000 0.0000 -76786.1862 0.0000 -76786.1862 -76786.1862 0.0000 -4285.4248 -4298.8424 329585.6008 -4285.4248 -4298.8424 LINE MINIMIZER BRACKET: DX 0.000480152 0.000960303 DU -1.03457 2.4133 DUDX -3821.94 -691.767 5569.21 PRESSURE: 2712 -4397.06 -89.7477 -52.9886 -89.7477 -4452.4 13.7767 -52.9886 13.7767 -3999.21 GPRESSURE: 2712 -4409.36 -93.0671 -51.1613 -87.2392 -4466.84 11.1136 -50.5098 15.3341 -4011.93 ENERGY: 2712 2584.4834 3619.5900 5550.5667 9.7608 -90859.3500 2306.3463 0.0000 0.0000 0.0000 -76788.6028 0.0000 -76788.6028 -76788.6028 0.0000 -4282.8916 -4296.0401 329585.6008 -4282.8916 -4296.0401 LINE MINIMIZER BRACKET: DX 0.000103641 0.000856662 DU -0.00337288 2.41668 DUDX -691.767 -16.1194 5569.21 PRESSURE: 2713 -4397.07 -89.8279 -53.3914 -89.8279 -4453.07 13.9513 -53.3914 13.9513 -3999.06 GPRESSURE: 2713 -4409.26 -93.1846 -51.3309 -87.3862 -4467.7 11.1708 -50.8943 15.5377 -4012.03 ENERGY: 2713 2584.7807 3619.7265 5550.5685 9.7620 -90859.9869 2306.5603 0.0000 0.0000 0.0000 -76788.5889 0.0000 -76788.5889 -76788.5889 0.0000 -4283.0664 -4296.3273 329585.6008 -4283.0664 -4296.3273 LINE MINIMIZER BRACKET: DX 0.000103641 8.56662e-05 DU -0.00337288 0.0139222 DUDX -691.767 -16.1194 542.364 PRESSURE: 2714 -4397.07 -89.7628 -53.028 -89.7628 -4452.47 13.7947 -53.028 13.7947 -3999.21 GPRESSURE: 2714 -4409.35 -93.0854 -51.1772 -87.2611 -4466.93 11.1202 -50.5478 15.3551 -4011.95 ENERGY: 2714 2584.5116 3619.6032 5550.5669 9.7609 -90859.4213 2306.3675 0.0000 0.0000 0.0000 -76788.6113 0.0000 -76788.6113 -76788.6113 0.0000 -4282.9172 -4296.0775 329585.6008 -4282.9172 -4296.0775 LINE MINIMIZER BRACKET: DX 8.56662e-06 7.70996e-05 DU -0.00842433 0.0223466 DUDX -16.1194 39.7171 542.364 PRESSURE: 2715 -4397.07 -89.7621 -53.024 -89.7621 -4452.46 13.7931 -53.024 13.7931 -3999.21 GPRESSURE: 2715 -4409.36 -93.0844 -51.1755 -87.2598 -4466.92 11.1198 -50.544 15.3532 -4011.95 ENERGY: 2715 2584.5088 3619.6018 5550.5669 9.7609 -90859.4151 2306.3654 0.0000 0.0000 0.0000 -76788.6113 0.0000 -76788.6113 -76788.6113 0.0000 -4282.9156 -4296.0748 329585.6008 -4282.9156 -4296.0748 LINE MINIMIZER BRACKET: DX 7.70996e-06 8.56662e-07 DU -0.00849468 7.0353e-05 DUDX -16.1194 34.1327 39.7171 PRESSURE: 2716 -4397.07 -89.7617 -53.0197 -89.7617 -4452.46 13.789 -53.0197 13.789 -3999.2 GPRESSURE: 2716 -4409.36 -93.0836 -51.1733 -87.2587 -4466.91 11.1167 -50.5399 15.3489 -4011.94 ENERGY: 2716 2584.5062 3619.6006 5550.5669 9.7609 -90859.4070 2306.3635 0.0000 0.0000 0.0000 -76788.6089 0.0000 -76788.6089 -76788.6089 0.0000 -4282.9114 -4296.0695 329585.6008 -4282.9114 -4296.0695 LINE MINIMIZER BRACKET: DX 7.70996e-07 8.56662e-07 DU -0.00238431 7.0353e-05 DUDX 29.1048 34.1327 39.7171 PRESSURE: 2717 -4397.07 -89.7621 -53.024 -89.7621 -4452.46 13.7931 -53.024 13.7931 -3999.21 GPRESSURE: 2717 -4409.36 -93.0843 -51.1755 -87.2598 -4466.92 11.1198 -50.544 15.3532 -4011.95 ENERGY: 2717 2584.5088 3619.6018 5550.5669 9.7609 -90859.4151 2306.3654 0.0000 0.0000 0.0000 -76788.6113 0.0000 -76788.6113 -76788.6113 0.0000 -4282.9156 -4296.0748 329585.6008 -4282.9156 -4296.0748 LINE MINIMIZER REDUCING GRADIENT FROM 6827.03 TO 6.82703 PRESSURE: 2718 -4403.78 -88.7296 -53.5118 -88.7296 -4452.31 8.68517 -53.5118 8.68517 -4000.03 GPRESSURE: 2718 -4408.58 -92.422 -50.8216 -87.1672 -4459.56 6.09098 -50.0056 10.695 -4007.88 ENERGY: 2718 2585.6356 3620.0280 5550.5183 9.6594 -90864.1424 2307.1720 0.0000 0.0000 0.0000 -76791.1291 0.0000 -76791.1291 -76791.1291 0.0000 -4285.3722 -4292.0090 329585.6008 -4285.3722 -4292.0090 PRESSURE: 2719 -4411.21 -87.6877 -54.0949 -87.6877 -4452.77 3.63857 -54.0949 3.63857 -4001.67 GPRESSURE: 2719 -4408 -91.7579 -50.5621 -87.0717 -4452.23 1.11506 -49.5615 6.08629 -4004.09 ENERGY: 2719 2587.5798 3620.7859 5550.4878 9.5804 -90868.9790 2308.0621 0.0000 0.0000 0.0000 -76792.4831 0.0000 -76792.4831 -76792.4831 0.0000 -4288.5532 -4288.1060 329585.6008 -4288.5532 -4288.1060 PRESSURE: 2720 -4427.62 -85.6767 -55.2166 -85.6767 -4455.95 -6.46606 -55.2166 -6.46606 -4006.75 GPRESSURE: 2720 -4406.77 -90.5175 -50.0023 -86.9902 -4438.06 -8.88721 -48.6263 -3.19238 -3996.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2593.9209 3623.2974 5550.4815 9.4905 -90878.7106 2310.0938 0.0000 0.0000 0.0000 -76791.4265 0.0000 -76791.4265 -76791.4265 0.0000 -4296.7727 -4280.4923 329585.6008 -4296.7727 -4280.4923 LINE MINIMIZER BRACKET: DX 0.000471697 0.000943394 DU -1.35391 1.0566 DUDX -4149.25 -1470.09 3895.08 PRESSURE: 2721 -4415.72 -87.0973 -54.4223 -87.0973 -4453.5 0.742007 -54.4223 0.742007 -4002.91 GPRESSURE: 2721 -4407.71 -91.3822 -50.4132 -87.0255 -4448.27 -1.74777 -49.3031 3.42994 -4002.01 ENERGY: 2721 2589.0468 3621.3637 5550.4786 9.5456 -90871.7957 2308.6045 0.0000 0.0000 0.0000 -76792.7564 0.0000 -76792.7564 -76792.7564 0.0000 -4290.7080 -4285.9951 329585.6008 -4290.7080 -4285.9951 LINE MINIMIZER BRACKET: DX 0.000267727 0.000675667 DU -0.273376 1.32998 DUDX -1470.09 51.2589 3895.08 PRESSURE: 2722 -4415.25 -87.1538 -54.3928 -87.1538 -4453.43 1.02133 -54.3928 1.02133 -4002.8 GPRESSURE: 2722 -4407.73 -91.4174 -50.4314 -87.028 -4448.68 -1.47231 -49.332 3.685 -4002.23 ENERGY: 2722 2588.8883 3621.3011 5550.4793 9.5487 -90871.5212 2308.5491 0.0000 0.0000 0.0000 -76792.7548 0.0000 -76792.7548 -76792.7548 0.0000 -4290.4923 -4286.2143 329585.6008 -4290.4923 -4286.2143 LINE MINIMIZER BRACKET: DX 2.67727e-05 0.000675667 DU -0.00167549 1.32998 DUDX -100.899 51.2589 3895.08 PRESSURE: 2723 -4415.62 -87.1145 -54.4087 -87.1145 -4453.47 0.797566 -54.4087 0.797566 -4002.89 GPRESSURE: 2723 -4407.73 -91.3941 -50.4098 -87.0304 -4448.35 -1.69309 -49.3031 3.48009 -4002.06 ENERGY: 2723 2589.0109 3621.3495 5550.4788 9.5463 -90871.7346 2308.5920 0.0000 0.0000 0.0000 -76792.7572 0.0000 -76792.7572 -76792.7572 0.0000 -4290.6602 -4286.0454 329585.6008 -4290.6602 -4286.0454 LINE MINIMIZER BRACKET: DX 2.07452e-05 6.02744e-06 DU -0.00241314 0.000737653 DUDX -100.899 16.994 51.2589 PRESSURE: 2724 -4415.58 -87.1187 -54.4054 -87.1187 -4453.47 0.820034 -54.4054 0.820034 -4002.88 GPRESSURE: 2724 -4407.73 -91.3966 -50.4104 -87.0305 -4448.38 -1.67087 -49.3044 3.50069 -4002.08 ENERGY: 2724 2588.9986 3621.3446 5550.4788 9.5465 -90871.7129 2308.5877 0.0000 0.0000 0.0000 -76792.7566 0.0000 -76792.7566 -76792.7566 0.0000 -4290.6429 -4286.0619 329585.6008 -4290.6429 -4286.0619 LINE MINIMIZER BRACKET: DX 2.07452e-06 6.02744e-06 DU -0.000550349 0.000737653 DUDX 5.19912 16.994 51.2589 PRESSURE: 2725 -4415.62 -87.1145 -54.4087 -87.1145 -4453.47 0.797567 -54.4087 0.797567 -4002.89 GPRESSURE: 2725 -4407.73 -91.3941 -50.4098 -87.0304 -4448.35 -1.69309 -49.3031 3.4801 -4002.06 ENERGY: 2725 2589.0109 3621.3495 5550.4788 9.5463 -90871.7347 2308.5920 0.0000 0.0000 0.0000 -76792.7572 0.0000 -76792.7572 -76792.7572 0.0000 -4290.6602 -4286.0454 329585.6008 -4290.6602 -4286.0454 LINE MINIMIZER REDUCING GRADIENT FROM 6286.55 TO 6.28655 PRESSURE: 2726 -4416.22 -87.6371 -55.7793 -87.6371 -4459.91 3.92095 -55.7793 3.92095 -3997.37 GPRESSURE: 2726 -4408.97 -92.1233 -53.3011 -88.6057 -4454 1.65221 -51.8098 7.01507 -3997.96 ENERGY: 2726 2588.2211 3620.1202 5550.3855 9.4383 -90873.0677 2309.8074 0.0000 0.0000 0.0000 -76795.0952 0.0000 -76795.0952 -76795.0952 0.0000 -4291.1663 -4286.9755 329585.6008 -4291.1663 -4286.9755 PRESSURE: 2727 -4417.34 -88.1727 -57.1414 -88.1727 -4466.97 7.05471 -57.1414 7.05471 -3992.47 GPRESSURE: 2727 -4410.24 -92.8787 -56.1691 -90.1959 -4459.74 5.0049 -54.3003 10.5577 -3994 ENERGY: 2727 2588.3419 3619.2147 5550.3122 9.3586 -90874.4185 2311.0899 0.0000 0.0000 0.0000 -76796.1012 0.0000 -76796.1012 -76796.1012 0.0000 -4292.2608 -4287.9920 329585.6008 -4292.2608 -4287.9920 PRESSURE: 2728 -4421.22 -89.1624 -60.0267 -89.1624 -4482.82 13.2211 -60.0267 13.2211 -3984.42 GPRESSURE: 2728 -4412.92 -94.321 -62.0611 -93.3332 -4471.34 11.6079 -59.4183 17.5345 -3986.41 ENERGY: 2728 2591.3215 3618.3742 5550.2249 9.2840 -90877.1238 2313.8575 0.0000 0.0000 0.0000 -76794.0617 0.0000 -76794.0617 -76794.0617 0.0000 -4296.1558 -4290.2253 329585.6008 -4296.1558 -4290.2253 LINE MINIMIZER BRACKET: DX 0.000478219 0.000956438 DU -1.00592 2.03948 DUDX -3484.79 -680.848 4938.24 PRESSURE: 2729 -4417.74 -88.304 -57.4743 -88.304 -4468.72 7.76584 -57.4743 7.76584 -3991.37 GPRESSURE: 2729 -4410.59 -93.0638 -56.8667 -90.585 -4461.09 5.77058 -54.9038 11.3672 -3993.05 ENERGY: 2729 2588.5082 3619.0442 5550.2974 9.3436 -90874.7427 2311.4104 0.0000 0.0000 0.0000 -76796.1390 0.0000 -76796.1390 -76796.1390 0.0000 -4292.6079 -4288.2445 329585.6008 -4292.6079 -4288.2445 LINE MINIMIZER BRACKET: DX 0.000115738 0.0008407 DU -0.0377962 2.07727 DUDX -680.848 -1.72261 4938.24 LINE MINIMIZER REDUCING GRADIENT FROM 6263.84 TO 6.26384 PRESSURE: 2730 -4412.39 -88.4474 -57.801 -88.4474 -4463.89 10.3273 -57.801 10.3273 -3998.98 GPRESSURE: 2730 -4410.73 -92.4391 -57.4373 -90.4517 -4460.12 7.50629 -55.4598 12.8895 -4001.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2586.5158 3617.9000 5550.1407 9.3141 -90874.6925 2312.4297 0.0000 0.0000 0.0000 -76798.3923 0.0000 -76798.3923 -76798.3923 0.0000 -4291.7524 -4290.6552 329585.6008 -4291.7524 -4290.6552 PRESSURE: 2731 -4407.56 -88.566 -58.1626 -88.566 -4459.71 12.879 -58.1626 12.879 -4007.21 GPRESSURE: 2731 -4410.91 -91.7896 -58.035 -90.2892 -4459.3 9.22988 -56.0474 14.3895 -4009.31 ENERGY: 2731 2585.4537 3617.0537 5549.9986 9.3015 -90874.6772 2313.5089 0.0000 0.0000 0.0000 -76799.3608 0.0000 -76799.3608 -76799.3608 0.0000 -4291.4905 -4293.1758 329585.6008 -4291.4905 -4293.1758 PRESSURE: 2732 -4399.43 -88.8794 -58.9065 -88.8794 -4452.92 18.011 -58.9065 18.011 -4025.44 GPRESSURE: 2732 -4411.4 -90.5485 -59.2632 -90.0204 -4457.71 12.6897 -57.2507 17.3968 -4026.04 ENERGY: 2732 2586.1218 3616.2555 5549.7588 9.3266 -90874.6203 2315.8489 0.0000 0.0000 0.0000 -76797.3087 0.0000 -76797.3087 -76797.3087 0.0000 -4292.5932 -4298.3806 329585.6008 -4292.5932 -4298.3806 LINE MINIMIZER BRACKET: DX 0.000465146 0.000930292 DU -0.968513 2.05208 DUDX -3448.46 -630.98 5012.51 PRESSURE: 2733 -4406.54 -88.5827 -58.2415 -88.5827 -4458.85 13.4591 -58.2415 13.4591 -4009.1 GPRESSURE: 2733 -4410.95 -91.6333 -58.1669 -90.2413 -4459.12 9.6243 -56.1758 14.7364 -4011.14 ENERGY: 2733 2585.3440 3616.9060 5549.9690 9.3009 -90874.6655 2313.7571 0.0000 0.0000 0.0000 -76799.3885 0.0000 -76799.3885 -76799.3885 0.0000 -4291.4977 -4293.7362 329585.6008 -4291.4977 -4293.7362 LINE MINIMIZER BRACKET: DX 0.00010346 0.000826832 DU -0.0276693 2.07975 DUDX -630.98 -4.00206 5012.51 LINE MINIMIZER REDUCING GRADIENT FROM 6070.2 TO 6.0702 PRESSURE: 2734 -4410.21 -87.3451 -57.9271 -87.3451 -4460.38 11.4991 -57.9271 11.4991 -4009.74 GPRESSURE: 2734 -4412.97 -89.5117 -57.3193 -88.3555 -4460 7.01578 -55.3749 12.2137 -4010.65 ENERGY: 2734 2585.7401 3616.6416 5549.8600 9.3065 -90877.3769 2314.1042 0.0000 0.0000 0.0000 -76801.7245 0.0000 -76801.7245 -76801.7245 0.0000 -4293.4436 -4294.5396 329585.6008 -4293.4436 -4294.5396 PRESSURE: 2735 -4414.24 -86.06 -57.5654 -86.06 -4462.4 9.59674 -57.5654 9.59674 -4010.73 GPRESSURE: 2735 -4414.9 -87.3315 -56.4245 -86.4165 -4460.87 4.45525 -54.5204 9.73618 -4010.08 ENERGY: 2735 2586.7881 3616.6482 5549.7636 9.3261 -90880.0001 2314.5061 0.0000 0.0000 0.0000 -76802.9680 0.0000 -76802.9680 -76802.9680 0.0000 -4295.7911 -4295.2845 329585.6008 -4295.7911 -4295.2845 PRESSURE: 2736 -4423.9 -83.619 -56.8987 -83.619 -4467.97 5.7733 -56.8987 5.7733 -4014.64 GPRESSURE: 2736 -4419 -83.0763 -54.6886 -82.6379 -4462.72 -0.724846 -52.8534 4.70916 -4009.5 ENERGY: 2736 2590.8427 3617.4743 5549.6086 9.4067 -90885.3912 2315.4766 0.0000 0.0000 0.0000 -76802.5824 0.0000 -76802.5824 -76802.5824 0.0000 -4302.1702 -4297.0746 329585.6008 -4302.1702 -4297.0746 LINE MINIMIZER BRACKET: DX 0.000460334 0.000920668 DU -1.24344 0.385602 DUDX -3904.65 -1737.56 2605.41 PRESSURE: 2737 -4417.93 -85.0843 -57.2768 -85.0843 -4464.4 8.05771 -57.2768 8.05771 -4012.06 GPRESSURE: 2737 -4416.57 -85.6284 -55.7043 -84.9066 -4461.6 2.37677 -53.8301 7.72207 -4009.81 ENERGY: 2737 2588.1073 3616.8507 5549.6951 9.3520 -90882.1801 2314.8701 0.0000 0.0000 0.0000 -76803.3048 0.0000 -76803.3048 -76803.3048 0.0000 -4298.1277 -4295.9926 329585.6008 -4298.1277 -4295.9926 LINE MINIMIZER BRACKET: DX 0.000370925 0.000549743 DU -0.336809 0.722412 DUDX -1737.56 10.5496 2605.41 PRESSURE: 2738 -4417.56 -85.1818 -57.3146 -85.1818 -4464.17 8.20716 -57.3146 8.20716 -4011.93 GPRESSURE: 2738 -4416.42 -85.8 -55.7857 -85.0591 -4461.52 2.58039 -53.9082 7.91968 -4009.85 ENERGY: 2738 2587.9563 3616.8226 5549.7016 9.3490 -90881.9690 2314.8321 0.0000 0.0000 0.0000 -76803.3074 0.0000 -76803.3074 -76803.3074 0.0000 -4297.8875 -4295.9290 329585.6008 -4297.8875 -4295.9290 LINE MINIMIZER BRACKET: DX 0.000333832 3.70925e-05 DU -0.339429 0.00261961 DUDX -1737.56 -164.32 10.5496 PRESSURE: 2739 -4417.68 -85.1505 -57.3029 -85.1505 -4464.24 8.14746 -57.3029 8.14746 -4011.97 GPRESSURE: 2739 -4416.46 -85.7425 -55.7584 -85.0085 -4461.54 2.50183 -53.8821 7.84326 -4009.84 ENERGY: 2739 2588.0086 3616.8322 5549.6993 9.3501 -90882.0376 2314.8454 0.0000 0.0000 0.0000 -76803.3020 0.0000 -76803.3020 -76803.3020 0.0000 -4297.9651 -4295.9452 329585.6008 -4297.9651 -4295.9452 LINE MINIMIZER BRACKET: DX 0.000333832 1.29713e-05 DU -0.339429 0.00536778 DUDX -1737.56 -164.32 -103.195 PRESSURE: 2740 -4417.56 -85.1818 -57.3146 -85.1818 -4464.17 8.20716 -57.3146 8.20716 -4011.93 GPRESSURE: 2740 -4416.42 -85.8 -55.7857 -85.0591 -4461.52 2.58038 -53.9082 7.91968 -4009.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2587.9563 3616.8226 5549.7016 9.3490 -90881.9690 2314.8321 0.0000 0.0000 0.0000 -76803.3074 0.0000 -76803.3074 -76803.3074 0.0000 -4297.8875 -4295.9290 329585.6008 -4297.8875 -4295.9290 LINE MINIMIZER REDUCING GRADIENT FROM 6205.39 TO 6.20539 PRESSURE: 2741 -4423.26 -88.2784 -56.8774 -88.2784 -4471.67 9.61936 -56.8774 9.61936 -4019.51 GPRESSURE: 2741 -4416.98 -88.406 -56.6529 -87.1938 -4464.87 6.08152 -54.2634 11.4355 -4014.59 ENERGY: 2741 2589.3443 3616.9147 5549.6899 9.3839 -90886.7024 2315.7453 0.0000 0.0000 0.0000 -76805.6242 0.0000 -76805.6242 -76805.6242 0.0000 -4304.8118 -4298.8138 329585.6008 -4304.8118 -4298.8138 PRESSURE: 2742 -4429.42 -91.4019 -56.4901 -91.4019 -4479.8 11.0236 -56.4901 11.0236 -4027.55 GPRESSURE: 2742 -4417.57 -91.032 -57.5609 -89.3479 -4468.37 9.56232 -54.6623 14.9343 -4019.34 ENERGY: 2742 2591.3322 3617.2397 5549.6922 9.4395 -90891.4634 2316.7152 0.0000 0.0000 0.0000 -76807.0447 0.0000 -76807.0447 -76807.0447 0.0000 -4312.2586 -4301.7598 329585.6008 -4312.2586 -4301.7598 PRESSURE: 2743 -4443.11 -97.5925 -55.7532 -97.5925 -4497.57 13.8638 -55.7532 13.8638 -4045.03 GPRESSURE: 2743 -4418.78 -96.203 -59.4129 -93.5785 -4475.43 16.5382 -55.4722 21.9199 -4028.88 ENERGY: 2743 2597.1138 3618.5876 5549.7384 9.6121 -90900.9406 2318.8283 0.0000 0.0000 0.0000 -76807.0604 0.0000 -76807.0604 -76807.0604 0.0000 -4328.5685 -4307.6961 329585.6008 -4328.5685 -4307.6961 PRESSURE: 2744 -4476.41 -110.138 -54.4088 -110.138 -4539.46 19.6076 -54.4088 19.6076 -4086.27 GPRESSURE: 2744 -4421.79 -106.559 -63.28 -102.071 -4490.16 30.4347 -57.1695 35.7545 -4048.81 ENERGY: 2744 2615.9639 3624.0731 5549.9958 10.2016 -90920.1732 2323.7697 0.0000 0.0000 0.0000 -76796.1690 0.0000 -76796.1690 -76796.1690 0.0000 -4367.3809 -4320.2526 329585.6008 -4367.3809 -4320.2526 LINE MINIMIZER BRACKET: DX 0.000897478 0.00179496 DU -0.0156875 10.8914 DUDX -2116.26 1994.41 10307 PRESSURE: 2745 -4436.16 -94.5111 -56.1229 -94.5111 -4488.52 12.4825 -56.1229 12.4825 -4036.16 GPRESSURE: 2745 -4418.24 -93.6336 -58.5011 -91.4748 -4471.93 13.1106 -55.0743 18.4886 -4024.17 ENERGY: 2745 2593.9465 3617.8032 5549.7086 9.5163 -90896.2766 2317.7518 0.0000 0.0000 0.0000 -76807.5502 0.0000 -76807.5502 -76807.5502 0.0000 -4320.2789 -4304.7789 329585.6008 -4320.2789 -4304.7789 LINE MINIMIZER BRACKET: DX 0.000452638 0.00044484 DU -0.505485 0.489798 DUDX -2116.26 -46.1486 1994.41 PRESSURE: 2746 -4436.83 -94.8253 -56.0895 -94.8253 -4489.38 12.6284 -56.0895 12.6284 -4037.04 GPRESSURE: 2746 -4418.29 -93.8975 -58.5969 -91.692 -4472.26 13.4615 -55.1182 18.8405 -4024.66 ENERGY: 2746 2594.2366 3617.8713 5549.7110 9.5250 -90896.7412 2317.8569 0.0000 0.0000 0.0000 -76807.5405 0.0000 -76807.5405 -76807.5405 0.0000 -4321.0841 -4305.0674 329585.6008 -4321.0841 -4305.0674 LINE MINIMIZER BRACKET: DX 0.000452638 4.4484e-05 DU -0.505485 0.00965855 DUDX -2116.26 -46.1486 157.641 PRESSURE: 2747 -4436.22 -94.5414 -56.1183 -94.5414 -4488.6 12.4961 -56.1183 12.4961 -4036.25 GPRESSURE: 2747 -4418.24 -93.6591 -58.5092 -91.4955 -4471.95 13.1447 -55.0775 18.5227 -4024.22 ENERGY: 2747 2593.9753 3617.8099 5549.7088 9.5172 -90896.3200 2317.7623 0.0000 0.0000 0.0000 -76807.5466 0.0000 -76807.5466 -76807.5466 0.0000 -4320.3558 -4304.8043 329585.6008 -4320.3558 -4304.8043 LINE MINIMIZER BRACKET: DX 0.000452638 4.4484e-06 DU -0.505485 0.00354132 DUDX -2116.26 -46.1486 -25.7612 PRESSURE: 2748 -4436.16 -94.5111 -56.1229 -94.5111 -4488.52 12.4825 -56.1229 12.4825 -4036.16 GPRESSURE: 2748 -4418.24 -93.6336 -58.5011 -91.4748 -4471.93 13.1106 -55.0742 18.4886 -4024.17 ENERGY: 2748 2593.9465 3617.8032 5549.7086 9.5163 -90896.2766 2317.7518 0.0000 0.0000 0.0000 -76807.5502 0.0000 -76807.5502 -76807.5502 0.0000 -4320.2789 -4304.7789 329585.6008 -4320.2789 -4304.7789 LINE MINIMIZER REDUCING GRADIENT FROM 6187.3 TO 6.1873 PRESSURE: 2749 -4423.75 -88.7568 -55.4644 -88.7568 -4466.72 9.80565 -55.4644 9.80565 -4038.05 GPRESSURE: 2749 -4412.4 -87.276 -59.8019 -84.7512 -4457.13 11.1136 -56.1928 15.7128 -4029.44 ENERGY: 2749 2591.3126 3618.1024 5549.6769 9.6174 -90898.0004 2318.4936 0.0000 0.0000 0.0000 -76810.7975 0.0000 -76810.7975 -76810.7975 0.0000 -4309.5082 -4299.6564 329585.6008 -4309.5082 -4299.6564 PRESSURE: 2750 -4413.61 -83.1734 -54.8498 -83.1734 -4447.27 7.24102 -54.8498 7.24102 -4042.24 GPRESSURE: 2750 -4407.12 -81.0524 -61.1388 -78.168 -4442.75 9.19715 -57.3177 12.9886 -4035.18 TIMING: 2750 CPU: 28.3673, 0.0103393/step Wall: 28.3673, 0.0103393/step, 0.00359004 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750 2591.6414 3619.2999 5549.6835 9.7677 -90899.9686 2319.4508 0.0000 0.0000 0.0000 -76810.1253 0.0000 -76810.1253 -76810.1253 0.0000 -4301.0385 -4295.0167 329585.6008 -4301.0385 -4295.0167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 0.000869459 0.000869459 DU -3.24731 0.672193 DUDX -6187.3 -1444.45 3316.23 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 -4420.22 -86.945 -55.2588 -86.945 -4460.17 8.95797 -55.2588 8.95797 -4039.17 GPRESSURE: 2751 -4410.64 -85.2619 -60.2319 -82.6181 -4452.44 10.4817 -56.5552 14.8196 -4031.27 ENERGY: 2751 2591.0939 3618.3938 5549.6748 9.6610 -90898.6323 2318.7814 0.0000 0.0000 0.0000 -76811.0273 0.0000 -76811.0273 -76811.0273 0.0000 -4306.5180 -4298.1146 329585.6008 -4306.5180 -4298.1146 LINE MINIMIZER BRACKET: DX 0.000283168 0.00058629 DU -0.229869 0.902061 DUDX -1444.45 103.768 3316.23 PRESSURE: 2752 -4420.58 -87.1227 -55.2832 -87.1227 -4460.8 9.03173 -55.2832 9.03173 -4039.06 GPRESSURE: 2752 -4410.83 -85.4592 -60.192 -82.8275 -4452.89 10.534 -56.5235 14.8982 -4031.09 ENERGY: 2752 2591.1017 3618.3604 5549.6749 9.6564 -90898.5742 2318.7516 0.0000 0.0000 0.0000 -76811.0294 0.0000 -76811.0294 -76811.0294 0.0000 -4306.8134 -4298.2739 329585.6008 -4306.8134 -4298.2739 LINE MINIMIZER BRACKET: DX 0.000254852 2.83168e-05 DU -0.231899 0.00203093 DUDX -1444.45 -51.1457 103.768 PRESSURE: 2753 -4420.5 -87.0827 -55.281 -87.0827 -4460.67 9.01801 -55.281 9.01801 -4039.08 GPRESSURE: 2753 -4410.79 -85.415 -60.2028 -82.7811 -4452.8 10.5244 -56.5331 14.8834 -4031.13 ENERGY: 2753 2591.0998 3618.3673 5549.6748 9.6573 -90898.5859 2318.7578 0.0000 0.0000 0.0000 -76811.0289 0.0000 -76811.0289 -76811.0289 0.0000 -4306.7513 -4298.2402 329585.6008 -4306.7513 -4298.2402 LINE MINIMIZER BRACKET: DX 0.000254852 5.8937e-06 DU -0.231899 0.000467147 DUDX -1444.45 -51.1457 -18.9008 PRESSURE: 2754 -4420.58 -87.1227 -55.2832 -87.1227 -4460.8 9.03173 -55.2832 9.03173 -4039.06 GPRESSURE: 2754 -4410.83 -85.4592 -60.192 -82.8275 -4452.89 10.534 -56.5235 14.8982 -4031.09 ENERGY: 2754 2591.1017 3618.3604 5549.6749 9.6564 -90898.5742 2318.7516 0.0000 0.0000 0.0000 -76811.0294 0.0000 -76811.0294 -76811.0294 0.0000 -4306.8134 -4298.2739 329585.6008 -4306.8134 -4298.2739 LINE MINIMIZER REDUCING GRADIENT FROM 7467.86 TO 7.46786 PRESSURE: 2755 -4413.75 -89.1464 -52.7878 -89.1464 -4456.35 10.1974 -52.7878 10.1974 -4024.4 GPRESSURE: 2755 -4411.75 -87.0782 -57.5124 -85.062 -4455.31 9.96712 -54.1596 14.0555 -4023.15 ENERGY: 2755 2588.5918 3618.4627 5549.6935 9.6606 -90898.6783 2318.8911 0.0000 0.0000 0.0000 -76813.3787 0.0000 -76813.3787 -76813.3787 0.0000 -4298.1668 -4296.7347 329585.6008 -4298.1668 -4296.7347 PRESSURE: 2756 -4407.45 -91.166 -50.3473 -91.166 -4452.63 11.3317 -50.3473 11.3317 -4010.28 GPRESSURE: 2756 -4412.65 -88.6916 -54.8782 -87.2869 -4457.88 9.36498 -51.8406 13.1668 -4015.21 ENERGY: 2756 2586.9812 3618.8395 5549.7244 9.6792 -90898.7785 2319.0942 0.0000 0.0000 0.0000 -76814.4600 0.0000 -76814.4600 -76814.4600 0.0000 -4290.1177 -4295.2482 329585.6008 -4290.1177 -4295.2482 PRESSURE: 2757 -4396.69 -95.436 -45.4083 -95.436 -4447.11 13.8542 -45.4083 13.8542 -3983.74 GPRESSURE: 2757 -4414.71 -92.1206 -49.5536 -91.9501 -4463.22 8.37667 -47.1214 11.5895 -3999.47 ENERGY: 2757 2586.4605 3620.4181 5549.8228 9.7596 -90898.9994 2319.6960 0.0000 0.0000 0.0000 -76812.8424 0.0000 -76812.8424 -76812.8424 0.0000 -4275.8475 -4292.4683 329585.6008 -4275.8475 -4292.4683 LINE MINIMIZER BRACKET: DX 0.000388785 0.00077757 DU -1.08131 1.61757 DUDX -4247.79 -1022.35 5448.25 PRESSURE: 2758 -4405.53 -91.8451 -49.5068 -91.8451 -4451.56 11.7304 -49.5068 11.7304 -4005.73 GPRESSURE: 2758 -4412.99 -89.2356 -53.9752 -88.0316 -4458.75 9.18873 -51.0407 12.8957 -4012.59 ENERGY: 2758 2586.6475 3619.0238 5549.7373 9.6885 -90898.8199 2319.1753 0.0000 0.0000 0.0000 -76814.5475 0.0000 -76814.5475 -76814.5475 0.0000 -4287.6070 -4294.7793 329585.6008 -4287.6070 -4294.7793 LINE MINIMIZER BRACKET: DX 0.000128109 0.000649461 DU -0.0874543 1.70502 DUDX -1022.35 41.5785 5448.25 PRESSURE: 2759 -4405.7 -91.7844 -49.5931 -91.7844 -4451.65 11.6971 -49.5931 11.6971 -4006.17 GPRESSURE: 2759 -4412.94 -89.1886 -54.0685 -87.9645 -4458.66 9.2137 -51.123 12.9296 -4012.85 ENERGY: 2759 2586.6765 3619.0041 5549.7360 9.6875 -90898.8051 2319.1669 0.0000 0.0000 0.0000 -76814.5342 0.0000 -76814.5342 -76814.5342 0.0000 -4287.8426 -4294.8136 329585.6008 -4287.8426 -4294.8136 LINE MINIMIZER BRACKET: DX 1.28109e-05 0.000649461 DU -0.0132492 1.70502 DUDX -64.886 41.5785 5448.25 PRESSURE: 2760 -4405.55 -91.8401 -49.516 -91.8401 -4451.57 11.7267 -49.516 11.7267 -4005.78 GPRESSURE: 2760 -4412.98 -89.2318 -53.9853 -88.0259 -4458.75 9.19098 -51.0494 12.8987 -4012.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2586.6504 3619.0219 5549.7372 9.6884 -90898.8185 2319.1745 0.0000 0.0000 0.0000 -76814.5463 0.0000 -76814.5463 -76814.5463 0.0000 -4287.6307 -4294.7830 329585.6008 -4287.6307 -4294.7830 LINE MINIMIZER BRACKET: DX 1.28109e-06 0.000649461 DU -0.00119263 1.70502 DUDX 30.9334 41.5785 5448.25 PRESSURE: 2761 -4405.53 -91.8451 -49.5068 -91.8451 -4451.56 11.7304 -49.5068 11.7304 -4005.73 GPRESSURE: 2761 -4412.99 -89.2356 -53.9752 -88.0316 -4458.75 9.18873 -51.0407 12.8957 -4012.59 ENERGY: 2761 2586.6475 3619.0238 5549.7373 9.6885 -90898.8199 2319.1753 0.0000 0.0000 0.0000 -76814.5475 0.0000 -76814.5475 -76814.5475 0.0000 -4287.6070 -4294.7793 329585.6008 -4287.6070 -4294.7793 LINE MINIMIZER REDUCING GRADIENT FROM 5975.06 TO 5.97506 PRESSURE: 2762 -4404.99 -92.0422 -51.4194 -92.0422 -4451.83 12.0257 -51.4194 12.0257 -4006.76 GPRESSURE: 2762 -4413.69 -89.6921 -55.2078 -88.8454 -4458.47 8.92679 -52.3698 12.7513 -4014.88 ENERGY: 2762 2586.4323 3619.3274 5549.7804 9.6539 -90901.6728 2319.7702 0.0000 0.0000 0.0000 -76816.7085 0.0000 -76816.7085 -76816.7085 0.0000 -4287.8617 -4295.6816 329585.6008 -4287.8617 -4295.6816 PRESSURE: 2763 -4404.82 -92.2413 -53.3815 -92.2413 -4452.53 12.3248 -53.3815 12.3248 -4008.34 GPRESSURE: 2763 -4414.33 -90.1442 -56.4919 -89.6606 -4458.15 8.65722 -53.7426 12.5907 -4017.3 ENERGY: 2763 2586.7960 3619.8500 5549.8333 9.6341 -90904.5125 2320.4188 0.0000 0.0000 0.0000 -76817.9803 0.0000 -76817.9803 -76817.9803 0.0000 -4288.5660 -4296.5926 329585.6008 -4288.5660 -4296.5926 PRESSURE: 2764 -4405.79 -92.6938 -57.2193 -92.6938 -4455.51 12.8956 -57.2193 12.8956 -4012.76 GPRESSURE: 2764 -4415.66 -91.0901 -58.9724 -91.3353 -4457.68 8.03894 -56.398 12.1701 -4022.08 ENERGY: 2764 2589.2624 3621.5517 5549.9679 9.6391 -90910.1788 2321.8809 0.0000 0.0000 0.0000 -76817.8768 0.0000 -76817.8768 -76817.8768 0.0000 -4291.3528 -4298.4733 329585.6008 -4291.3528 -4298.4733 LINE MINIMIZER BRACKET: DX 0.000425499 0.000850997 DU -1.27176 0.103504 DUDX -3943.3 -1908.46 2174.42 PRESSURE: 2765 -4405.07 -92.4522 -55.188 -92.4522 -4453.7 12.5691 -55.188 12.5691 -4010.21 GPRESSURE: 2765 -4414.96 -90.5916 -57.658 -90.448 -4457.93 8.35091 -54.9956 12.3806 -4019.55 ENERGY: 2765 2587.6662 3620.5408 5549.8918 9.6290 -90907.1867 2321.0785 0.0000 0.0000 0.0000 -76818.3804 0.0000 -76818.3804 -76818.3804 0.0000 -4289.6574 -4297.4775 329585.6008 -4289.6574 -4297.4775 LINE MINIMIZER BRACKET: DX 0.000400006 0.000450991 DU -0.400077 0.503581 DUDX -1908.46 8.17339 2174.42 PRESSURE: 2766 -4405 -92.4235 -55.0083 -92.4235 -4453.58 12.5287 -55.0083 12.5287 -4010.01 GPRESSURE: 2766 -4414.87 -90.5391 -57.5419 -90.3631 -4457.96 8.3648 -54.871 12.3865 -4019.33 ENERGY: 2766 2587.5561 3620.4630 5549.8855 9.6289 -90906.9182 2321.0103 0.0000 0.0000 0.0000 -76818.3743 0.0000 -76818.3743 -76818.3743 0.0000 -4289.5285 -4297.3870 329585.6008 -4289.5285 -4297.3870 LINE MINIMIZER BRACKET: DX 4.00006e-05 0.000450991 DU -0.00611078 0.503581 DUDX -183.633 8.17339 2174.42 PRESSURE: 2767 -4405.05 -92.4479 -55.1694 -92.4479 -4453.68 12.5619 -55.1694 12.5619 -4010.19 GPRESSURE: 2767 -4414.94 -90.5852 -57.6451 -90.4377 -4457.92 8.34922 -54.9821 12.3779 -4019.53 ENERGY: 2767 2587.6550 3620.5330 5549.8911 9.6290 -90907.1561 2321.0716 0.0000 0.0000 0.0000 -76818.3763 0.0000 -76818.3763 -76818.3763 0.0000 -4289.6399 -4297.4638 329585.6008 -4289.6399 -4297.4638 LINE MINIMIZER BRACKET: DX 4.00006e-06 0.000450991 DU -0.0040385 0.503581 DUDX -11.012 8.17339 2174.42 PRESSURE: 2768 -4405.07 -92.4514 -55.1875 -92.4514 -4453.7 12.569 -55.1875 12.569 -4010.2 GPRESSURE: 2768 -4414.96 -90.5906 -57.6579 -90.4467 -4457.93 8.35142 -54.9955 12.3811 -4019.55 ENERGY: 2768 2587.6651 3620.5400 5549.8917 9.6290 -90907.1851 2321.0778 0.0000 0.0000 0.0000 -76818.3815 0.0000 -76818.3815 -76818.3815 0.0000 -4289.6574 -4297.4778 329585.6008 -4289.6574 -4297.4778 LINE MINIMIZER BRACKET: DX 3.60006e-06 4.00006e-07 DU -0.00516702 0.00112851 DUDX -11.012 6.25906 8.17339 PRESSURE: 2769 -4405.07 -92.4506 -55.1869 -92.4506 -4453.69 12.5694 -55.1869 12.5694 -4010.2 GPRESSURE: 2769 -4414.96 -90.5896 -57.6578 -90.4454 -4457.93 8.35225 -54.9953 12.3818 -4019.54 ENERGY: 2769 2587.6641 3620.5393 5549.8916 9.6290 -90907.1834 2321.0772 0.0000 0.0000 0.0000 -76818.3822 0.0000 -76818.3822 -76818.3822 0.0000 -4289.6571 -4297.4778 329585.6008 -4289.6571 -4297.4778 LINE MINIMIZER BRACKET: DX 3.24005e-06 3.60006e-07 DU -0.00584665 0.000679632 DUDX -11.012 4.53338 6.25906 LINE MINIMIZER REDUCING GRADIENT FROM 5414.98 TO 5.41498 PRESSURE: 2770 -4410.03 -91.0993 -53.9098 -91.0993 -4459.6 12.3935 -53.9098 12.3935 -4015.64 GPRESSURE: 2770 -4415.09 -89.7663 -55.9052 -89.4129 -4457.21 10.0012 -54.2386 13.8388 -4020.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2588.3408 3620.9977 5549.8987 9.5843 -90910.5535 2321.4442 0.0000 0.0000 0.0000 -76820.2878 0.0000 -76820.2878 -76820.2878 0.0000 -4295.0937 -4297.4869 329585.6008 -4295.0937 -4297.4869 PRESSURE: 2771 -4415.42 -89.7061 -52.7203 -89.7061 -4465.94 12.2382 -52.7203 12.2382 -4021.6 GPRESSURE: 2771 -4415.3 -88.8862 -54.2334 -88.3268 -4456.51 11.663 -53.5601 15.3016 -4020.92 ENERGY: 2771 2589.5819 3621.6733 5549.9168 9.5562 -90913.9570 2321.8587 0.0000 0.0000 0.0000 -76821.3701 0.0000 -76821.3701 -76821.3701 0.0000 -4300.9886 -4297.5761 329585.6008 -4300.9886 -4297.5761 PRESSURE: 2772 -4427.35 -86.9474 -50.3537 -86.9474 -4479.97 12.0144 -50.3537 12.0144 -4034.82 GPRESSURE: 2772 -4415.77 -87.1247 -50.8899 -86.1415 -4455.23 15.0356 -52.1963 18.2543 -4022.62 ENERGY: 2772 2593.7579 3623.6768 5549.9859 9.5507 -90920.7741 2322.8327 0.0000 0.0000 0.0000 -76820.9701 0.0000 -76820.9701 -76820.9701 0.0000 -4314.0470 -4297.8727 329585.6008 -4314.0470 -4297.8727 LINE MINIMIZER BRACKET: DX 0.00043437 0.000868739 DU -1.08229 0.399935 DUDX -3462.62 -1507.71 2412.42 PRESSURE: 2773 -4419.83 -88.6476 -51.7803 -88.6476 -4471.09 12.1714 -51.7803 12.1714 -4026.41 GPRESSURE: 2773 -4415.49 -88.2172 -52.9205 -87.4918 -4455.99 12.9785 -53.0079 16.4591 -4021.49 ENERGY: 2773 2590.9146 3622.3379 5549.9380 9.5462 -90916.5551 2322.2088 0.0000 0.0000 0.0000 -76821.6097 0.0000 -76821.6097 -76821.6097 0.0000 -4305.7772 -4297.6558 329585.6008 -4305.7772 -4297.6558 LINE MINIMIZER BRACKET: DX 0.000332764 0.000535975 DU -0.239633 0.639568 DUDX -1507.71 -7.87419 2412.42 PRESSURE: 2774 -4420.56 -88.4784 -51.6353 -88.4784 -4471.94 12.1574 -51.6353 12.1574 -4027.22 GPRESSURE: 2774 -4415.52 -88.1095 -52.7155 -87.3588 -4455.9 13.1858 -52.9232 16.6409 -4021.59 ENERGY: 2774 2591.1602 3622.4569 5549.9420 9.5455 -90916.9737 2322.2679 0.0000 0.0000 0.0000 -76821.6013 0.0000 -76821.6013 -76821.6013 0.0000 -4306.5716 -4297.6715 329585.6008 -4306.5716 -4297.6715 LINE MINIMIZER BRACKET: DX 0.000332764 5.35975e-05 DU -0.239633 0.00839934 DUDX -1507.71 -7.87419 233.818 PRESSURE: 2775 -4419.9 -88.6239 -51.7674 -88.6239 -4471.18 12.1684 -51.7674 12.1684 -4026.5 GPRESSURE: 2775 -4415.49 -88.1998 -52.9011 -87.4717 -4455.98 12.9981 -53.0014 16.4755 -4021.52 ENERGY: 2775 2590.9387 3622.3496 5549.9384 9.5461 -90916.6019 2322.2147 0.0000 0.0000 0.0000 -76821.6144 0.0000 -76821.6144 -76821.6144 0.0000 -4305.8621 -4297.6631 329585.6008 -4305.8621 -4297.6631 LINE MINIMIZER BRACKET: DX 5.35975e-06 4.82378e-05 DU -0.0046565 0.0130558 DUDX -7.87419 16.2795 233.818 PRESSURE: 2776 -4419.89 -88.6273 -51.769 -88.6273 -4471.17 12.1686 -51.769 12.1686 -4026.5 GPRESSURE: 2776 -4415.49 -88.2023 -52.9035 -87.4747 -4455.98 12.9962 -53.0023 16.4737 -4021.52 ENERGY: 2776 2590.9363 3622.3485 5549.9384 9.5461 -90916.5965 2322.2141 0.0000 0.0000 0.0000 -76821.6132 0.0000 -76821.6132 -76821.6132 0.0000 -4305.8528 -4297.6615 329585.6008 -4305.8528 -4297.6615 LINE MINIMIZER BRACKET: DX 5.35975e-07 4.82378e-05 DU -0.00120315 0.0130558 DUDX 13.866 16.2795 233.818 PRESSURE: 2777 -4419.9 -88.6239 -51.7674 -88.6239 -4471.18 12.1684 -51.7674 12.1684 -4026.5 GPRESSURE: 2777 -4415.49 -88.1998 -52.9011 -87.4717 -4455.98 12.9981 -53.0014 16.4755 -4021.52 ENERGY: 2777 2590.9387 3622.3496 5549.9384 9.5461 -90916.6019 2322.2147 0.0000 0.0000 0.0000 -76821.6144 0.0000 -76821.6144 -76821.6144 0.0000 -4305.8621 -4297.6631 329585.6008 -4305.8621 -4297.6631 LINE MINIMIZER REDUCING GRADIENT FROM 5600.7 TO 5.6007 PRESSURE: 2778 -4417.48 -88.1165 -52.8912 -88.1165 -4469.36 11.9762 -52.8912 11.9762 -4018.07 GPRESSURE: 2778 -4413.89 -87.575 -53.1128 -86.6297 -4454.79 12.4086 -54.556 16.3484 -4013.46 ENERGY: 2778 2590.4430 3621.8196 5549.9416 9.5170 -90917.5703 2322.3358 0.0000 0.0000 0.0000 -76823.5133 0.0000 -76823.5133 -76823.5133 0.0000 -4301.6354 -4294.0480 329585.6008 -4301.6354 -4294.0480 PRESSURE: 2779 -4415.39 -87.6417 -54.0154 -87.6417 -4467.96 11.7873 -54.0154 11.7873 -4010.13 GPRESSURE: 2779 -4412.25 -86.9795 -53.3249 -85.8168 -4453.62 11.8155 -56.1096 16.2157 -4005.52 ENERGY: 2779 2590.5727 3621.4920 5549.9555 9.5001 -90918.5266 2322.5033 0.0000 0.0000 0.0000 -76824.5030 0.0000 -76824.5030 -76824.5030 0.0000 -4297.8281 -4290.4613 329585.6008 -4297.8281 -4290.4613 PRESSURE: 2780 -4412.48 -86.5743 -56.2002 -86.5743 -4466.48 11.375 -56.2002 11.375 -3995.67 GPRESSURE: 2780 -4409.12 -85.6524 -53.687 -84.0401 -4451.35 10.5636 -59.1423 15.8615 -3989.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2592.7107 3621.4428 5550.0156 9.5028 -90920.4666 2322.9806 0.0000 0.0000 0.0000 -76823.8141 0.0000 -76823.8141 -76823.8141 0.0000 -4291.5440 -4283.4555 329585.6008 -4291.5440 -4283.4555 LINE MINIMIZER BRACKET: DX 0.000415959 0.000831918 DU -0.989708 0.688928 DUDX -3460.05 -1317.2 2978.89 PRESSURE: 2781 -4414.35 -87.3235 -54.7156 -87.3235 -4467.31 11.6533 -54.7156 11.6533 -4005.52 GPRESSURE: 2781 -4411.31 -86.5832 -53.4622 -85.2868 -4452.9 11.4265 -57.0686 16.1064 -4000.71 ENERGY: 2781 2590.9624 3621.3910 5549.9693 9.4958 -90919.1357 2322.6296 0.0000 0.0000 0.0000 -76824.6877 0.0000 -76824.6877 -76824.6877 0.0000 -4295.7307 -4288.3078 329585.6008 -4295.7307 -4288.3078 LINE MINIMIZER BRACKET: DX 0.000255394 0.000576524 DU -0.184699 0.873626 DUDX -1317.2 0.0840225 2978.89 LINE MINIMIZER REDUCING GRADIENT FROM 6521.5 TO 6.5215 PRESSURE: 2782 -4410.3 -87.6413 -56.4592 -87.6413 -4461.21 12.4075 -56.4592 12.4075 -4009.59 GPRESSURE: 2782 -4412.01 -87.3259 -54.7388 -85.2494 -4453.77 10.2279 -58.5148 15.54 -4006.3 ENERGY: 2782 2589.1821 3620.4700 5549.9579 9.4975 -90919.1123 2323.2653 0.0000 0.0000 0.0000 -76826.7397 0.0000 -76826.7397 -76826.7397 0.0000 -4293.7006 -4290.6938 329585.6008 -4293.7006 -4290.6938 PRESSURE: 2783 -4406.71 -87.9764 -58.2513 -87.9764 -4455.61 13.187 -58.2513 13.187 -4014.24 GPRESSURE: 2783 -4412.76 -88.0783 -56.0494 -85.2211 -4454.67 9.03715 -59.9987 14.9839 -4012.02 ENERGY: 2783 2587.9367 3619.7555 5549.9547 9.5053 -90919.1243 2323.9555 0.0000 0.0000 0.0000 -76828.0165 0.0000 -76828.0165 -76828.0165 0.0000 -4292.1893 -4293.1513 329585.6008 -4292.1893 -4293.1513 PRESSURE: 2784 -4400.86 -88.7616 -61.8968 -88.7616 -4445.81 14.8111 -61.8968 14.8111 -4024.94 GPRESSURE: 2784 -4414.28 -89.674 -58.7023 -85.2659 -4456.42 6.69231 -62.9826 13.8763 -4023.56 ENERGY: 2784 2587.0526 3618.9457 5549.9732 9.5397 -90919.0988 2325.5031 0.0000 0.0000 0.0000 -76828.0844 0.0000 -76828.0844 -76828.0844 0.0000 -4290.5382 -4298.0862 329585.6008 -4290.5382 -4298.0862 PRESSURE: 2785 -4394.42 -90.4395 -69.5892 -90.4395 -4432.05 18.1161 -69.5892 18.1161 -4052.61 GPRESSURE: 2785 -4417.42 -92.8677 -64.2832 -85.3285 -4459.99 1.87422 -69.2014 11.457 -4047.56 ENERGY: 2785 2591.7380 3619.8023 5550.1100 9.6843 -90919.1261 2329.2957 0.0000 0.0000 0.0000 -76818.4958 0.0000 -76818.4958 -76818.4958 0.0000 -4293.0264 -4308.3202 329585.6008 -4293.0264 -4308.3202 LINE MINIMIZER BRACKET: DX 0.000759852 0.0015197 DU -0.0678781 9.58863 DUDX -2280.9 1975.16 10569.2 PRESSURE: 2786 -4403.42 -88.4012 -60.139 -88.4012 -4450.21 14.0722 -60.139 14.0722 -4019.52 GPRESSURE: 2786 -4413.53 -88.9286 -57.424 -85.2648 -4455.53 7.85925 -61.5471 14.4539 -4017.96 ENERGY: 2786 2587.2081 3619.2301 5549.9602 9.5202 -90919.0755 2324.7347 0.0000 0.0000 0.0000 -76828.4223 0.0000 -76828.4223 -76828.4223 0.0000 -4291.0489 -4295.6729 329585.6008 -4291.0489 -4295.6729 LINE MINIMIZER BRACKET: DX 0.000396365 0.000363487 DU -0.40578 0.337902 DUDX -2280.9 -63.2453 1975.16 PRESSURE: 2787 -4403.13 -88.43 -60.3351 -88.43 -4449.75 14.1263 -60.3351 14.1263 -4020.03 GPRESSURE: 2787 -4413.59 -88.9965 -57.5722 -85.2579 -4455.62 7.72327 -61.7124 14.3779 -4018.51 ENERGY: 2787 2587.1705 3619.1931 5549.9612 9.5219 -90919.0735 2324.8092 0.0000 0.0000 0.0000 -76828.4177 0.0000 -76828.4177 -76828.4177 0.0000 -4290.9731 -4295.9083 329585.6008 -4290.9731 -4295.9083 LINE MINIMIZER BRACKET: DX 0.000396365 3.63487e-05 DU -0.40578 0.00458053 DUDX -2280.9 -63.2453 140.394 PRESSURE: 2788 -4403.38 -88.4068 -60.17 -88.4068 -4450.13 14.0852 -60.17 14.0852 -4019.61 GPRESSURE: 2788 -4413.55 -88.9406 -57.4473 -85.2643 -4455.54 7.84072 -61.5727 14.4453 -4018.06 ENERGY: 2788 2587.2015 3619.2238 5549.9604 9.5205 -90919.0794 2324.7471 0.0000 0.0000 0.0000 -76828.4262 0.0000 -76828.4262 -76828.4262 0.0000 -4291.0408 -4295.7173 329585.6008 -4291.0408 -4295.7173 LINE MINIMIZER BRACKET: DX 6.07329e-06 3.02754e-05 DU -0.00391786 0.00849839 DUDX -63.2453 -29.2161 140.394 PRESSURE: 2789 -4403.36 -88.41 -60.1844 -88.41 -4450.09 14.0911 -60.1844 14.0911 -4019.66 GPRESSURE: 2789 -4413.56 -88.9472 -57.4579 -85.2646 -4455.55 7.83087 -61.5846 14.4402 -4018.11 ENERGY: 2789 2587.1982 3619.2206 5549.9604 9.5206 -90919.0826 2324.7533 0.0000 0.0000 0.0000 -76828.4295 0.0000 -76828.4295 -76828.4295 0.0000 -4291.0384 -4295.7409 329585.6008 -4291.0384 -4295.7409 LINE MINIMIZER BRACKET: DX 3.02754e-06 2.72478e-05 DU -0.00324293 0.0117413 DUDX -29.2161 -12.2528 140.394 PRESSURE: 2790 -4403.33 -88.4119 -60.2014 -88.4119 -4450.06 14.0949 -60.2014 14.0949 -4019.69 GPRESSURE: 2790 -4413.56 -88.9518 -57.4713 -85.2636 -4455.56 7.82043 -61.5991 14.4342 -4018.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2587.1953 3619.2178 5549.9605 9.5207 -90919.0783 2324.7589 0.0000 0.0000 0.0000 -76828.4251 0.0000 -76828.4251 -76828.4251 0.0000 -4291.0278 -4295.7536 329585.6008 -4291.0278 -4295.7536 LINE MINIMIZER BRACKET: DX 3.02754e-06 2.72478e-06 DU -0.00324293 0.00436055 DUDX -29.2161 -12.2528 3.01397 LINE MINIMIZER REDUCING GRADIENT FROM 5932.76 TO 5.93276 PRESSURE: 2791 -4408.68 -88.2376 -59.274 -88.2376 -4452.88 15.3274 -59.274 15.3274 -4016.97 GPRESSURE: 2791 -4415.37 -90.39 -57.9011 -85.7319 -4456.73 10.2167 -60.8251 16.6139 -4014.15 ENERGY: 2791 2588.4021 3618.2554 5549.9400 9.4868 -90923.5394 2325.9052 0.0000 0.0000 0.0000 -76831.5499 0.0000 -76831.5499 -76831.5499 0.0000 -4292.8445 -4295.4167 329585.6008 -4292.8445 -4295.4167 PRESSURE: 2792 -4415.85 -88.1387 -58.4034 -88.1387 -4457.62 16.6779 -58.4034 16.6779 -4016.23 GPRESSURE: 2792 -4417.39 -91.8754 -58.339 -86.2383 -4458.03 12.6824 -60.0464 18.8608 -4010.55 ENERGY: 2792 2591.4978 3618.0687 5549.9576 9.5039 -90928.1352 2327.2477 0.0000 0.0000 0.0000 -76831.8595 0.0000 -76831.8595 -76831.8595 0.0000 -4296.5696 -4295.3233 329585.6008 -4296.5696 -4295.3233 PRESSURE: 2793 -4435.27 -88.2378 -56.9324 -88.2378 -4472.8 19.2429 -56.9324 19.2429 -4019.84 GPRESSURE: 2793 -4421.66 -95.0339 -59.2935 -87.428 -4460.94 17.3919 -58.5438 23.0505 -4003.59 ENERGY: 2793 2603.3871 3620.0214 5550.1045 9.6880 -90937.3725 2330.5541 0.0000 0.0000 0.0000 -76823.6176 0.0000 -76823.6176 -76823.6176 0.0000 -4309.3024 -4295.3968 329585.6008 -4309.3024 -4295.3968 LINE MINIMIZER BRACKET: DX 0.000786058 0.00157212 DU -0.309531 8.24192 DUDX -2210.79 1525.4 9067.53 PRESSURE: 2794 -4412.79 -88.1844 -58.7392 -88.1844 -4455.49 16.119 -58.7392 16.119 -4016.32 GPRESSURE: 2794 -4416.57 -91.2963 -58.1604 -86.0479 -4457.48 11.6857 -60.3534 17.9551 -4011.97 ENERGY: 2794 2590.0410 3618.0500 5549.9460 9.4911 -90926.2983 2326.6902 0.0000 0.0000 0.0000 -76832.0799 0.0000 -76832.0799 -76832.0799 0.0000 -4294.8677 -4295.3375 329585.6008 -4294.8677 -4295.3375 LINE MINIMIZER BRACKET: DX 0.00047367 0.000312387 DU -0.529983 0.220452 DUDX -2210.79 38.3659 1525.4 PRESSURE: 2795 -4412.36 -88.1948 -58.7682 -88.1948 -4455.22 16.0611 -58.7682 16.0611 -4016.34 GPRESSURE: 2795 -4416.45 -91.2117 -58.1122 -86.0209 -4457.42 11.56 -60.3754 17.8431 -4012.17 ENERGY: 2795 2589.8463 3618.0579 5549.9448 9.4898 -90926.0259 2326.6084 0.0000 0.0000 0.0000 -76832.0786 0.0000 -76832.0786 -76832.0786 0.0000 -4294.6409 -4295.3474 329585.6008 -4294.6409 -4295.3474 LINE MINIMIZER BRACKET: DX 4.7367e-05 0.000312387 DU -0.00129332 0.220452 DUDX -186.897 38.3659 1525.4 PRESSURE: 2796 -4412.66 -88.1916 -58.7503 -88.1916 -4455.43 16.1031 -58.7503 16.1031 -4016.34 GPRESSURE: 2796 -4416.53 -91.2754 -58.1487 -86.0443 -4457.48 11.6492 -60.3623 17.924 -4012.03 ENERGY: 2796 2589.9834 3618.0520 5549.9457 9.4907 -90926.2252 2326.6662 0.0000 0.0000 0.0000 -76832.0872 0.0000 -76832.0872 -76832.0872 0.0000 -4294.8083 -4295.3482 329585.6008 -4294.8083 -4295.3482 LINE MINIMIZER BRACKET: DX 3.35306e-05 1.38364e-05 DU -0.00851914 0.00722582 DUDX -186.897 -27.4809 38.3659 PRESSURE: 2797 -4412.67 -88.1913 -58.7487 -88.1913 -4455.44 16.1054 -58.7487 16.1054 -4016.33 GPRESSURE: 2797 -4416.54 -91.278 -58.1494 -86.0451 -4457.48 11.6535 -60.3609 17.9279 -4012.03 ENERGY: 2797 2589.9892 3618.0518 5549.9457 9.4907 -90926.2332 2326.6686 0.0000 0.0000 0.0000 -76832.0871 0.0000 -76832.0871 -76832.0871 0.0000 -4294.8151 -4295.3480 329585.6008 -4294.8151 -4295.3480 LINE MINIMIZER BRACKET: DX 3.35306e-05 1.38364e-06 DU -0.00851914 1.35543e-05 DUDX -186.897 -27.4809 -20.9023 PRESSURE: 2798 -4412.66 -88.1916 -58.7503 -88.1916 -4455.43 16.1031 -58.7503 16.1031 -4016.34 GPRESSURE: 2798 -4416.53 -91.2754 -58.1487 -86.0443 -4457.48 11.6493 -60.3623 17.924 -4012.03 ENERGY: 2798 2589.9834 3618.0520 5549.9457 9.4907 -90926.2252 2326.6662 0.0000 0.0000 0.0000 -76832.0872 0.0000 -76832.0872 -76832.0872 0.0000 -4294.8083 -4295.3482 329585.6008 -4294.8083 -4295.3482 LINE MINIMIZER REDUCING GRADIENT FROM 4922.36 TO 4.92236 PRESSURE: 2799 -4420.97 -85.5497 -60.9161 -85.5497 -4455.2 10.8564 -60.9161 10.8564 -4020.62 GPRESSURE: 2799 -4415.17 -89.0097 -59.7633 -84.304 -4449.96 8.69091 -60.8277 13.8637 -4012.31 ENERGY: 2799 2591.9416 3618.2744 5549.8249 9.5168 -90931.8383 2327.8112 0.0000 0.0000 0.0000 -76834.4695 0.0000 -76834.4695 -76834.4695 0.0000 -4298.9318 -4292.4811 329585.6008 -4298.9318 -4292.4811 PRESSURE: 2800 -4430.98 -82.9346 -63.1546 -82.9346 -4456.77 5.61937 -63.1546 5.61937 -4026.45 GPRESSURE: 2800 -4414.22 -86.7584 -61.4087 -82.5724 -4442.81 5.72173 -61.3158 9.76958 -4012.78 TIMING: 2800 CPU: 28.884, 0.0103344/step Wall: 28.884, 0.0103344/step, 0.00344479 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 2596.3564 3619.3345 5549.7385 9.6079 -90937.5438 2329.1109 0.0000 0.0000 0.0000 -76833.3956 0.0000 -76833.3956 -76833.3956 0.0000 -4304.7341 -4289.9383 329585.6008 -4304.7341 -4289.9383 LINE MINIMIZER BRACKET: DX 0.000843684 0.000843684 DU -2.38232 1.07391 DUDX -4922.36 -752.141 3428.71 PRESSURE: 2801 -4422.69 -85.0493 -61.336 -85.0493 -4455.36 9.86355 -61.336 9.86355 -4021.54 GPRESSURE: 2801 -4414.95 -88.5776 -60.0755 -83.9692 -4448.61 8.1192 -60.9251 13.087 -4012.33 ENERGY: 2801 2592.5757 3618.4079 5549.8063 9.5288 -90932.8755 2328.0406 0.0000 0.0000 0.0000 -76834.5162 0.0000 -76834.5162 -76834.5162 0.0000 -4299.8645 -4291.9660 329585.6008 -4299.8645 -4291.9660 LINE MINIMIZER BRACKET: DX 0.000156682 0.000687002 DU -0.046718 1.12062 DUDX -752.141 23.4504 3428.71 PRESSURE: 2802 -4422.52 -85.0985 -61.2847 -85.0985 -4455.34 9.97313 -61.2847 9.97313 -4021.43 GPRESSURE: 2802 -4414.98 -88.6198 -60.0347 -84.0026 -4448.75 8.18734 -60.9066 13.1748 -4012.32 ENERGY: 2802 2592.5085 3618.3933 5549.8081 9.5275 -90932.7694 2328.0174 0.0000 0.0000 0.0000 -76834.5146 0.0000 -76834.5146 -76834.5146 0.0000 -4299.7660 -4292.0145 329585.6008 -4299.7660 -4292.0145 LINE MINIMIZER BRACKET: DX 1.56682e-05 0.000687002 DU -0.00153938 1.12062 DUDX -54.1253 23.4504 3428.71 PRESSURE: 2803 -4422.67 -85.0542 -61.3298 -85.0542 -4455.36 9.87329 -61.3298 9.87329 -4021.52 GPRESSURE: 2803 -4414.95 -88.5819 -60.0704 -83.9725 -4448.63 8.1247 -60.9223 13.0944 -4012.33 ENERGY: 2803 2592.5689 3618.4064 5549.8065 9.5287 -90932.8639 2328.0383 0.0000 0.0000 0.0000 -76834.5151 0.0000 -76834.5151 -76834.5151 0.0000 -4299.8534 -4291.9697 329585.6008 -4299.8534 -4291.9697 LINE MINIMIZER BRACKET: DX 1.56682e-06 0.000687002 DU -0.00106723 1.12062 DUDX 15.698 23.4504 3428.71 PRESSURE: 2804 -4422.69 -85.0493 -61.336 -85.0493 -4455.36 9.86355 -61.336 9.86355 -4021.54 GPRESSURE: 2804 -4414.95 -88.5776 -60.0755 -83.9692 -4448.61 8.11921 -60.9251 13.087 -4012.33 ENERGY: 2804 2592.5757 3618.4079 5549.8063 9.5288 -90932.8755 2328.0406 0.0000 0.0000 0.0000 -76834.5162 0.0000 -76834.5162 -76834.5162 0.0000 -4299.8645 -4291.9660 329585.6008 -4299.8645 -4291.9660 LINE MINIMIZER REDUCING GRADIENT FROM 4704.04 TO 4.70404 PRESSURE: 2805 -4420.61 -86.054 -60.251 -86.054 -4456.44 9.32696 -60.251 9.32696 -4023.21 GPRESSURE: 2805 -4412.8 -89.8337 -58.5789 -85.2236 -4451.49 7.60707 -58.7654 11.9564 -4014.9 ENERGY: 2805 2591.6604 3618.3855 5549.6984 9.5403 -90934.0058 2328.6114 0.0000 0.0000 0.0000 -76836.1097 0.0000 -76836.1097 -76836.1097 0.0000 -4300.0887 -4293.0601 329585.6008 -4300.0887 -4293.0601 PRESSURE: 2806 -4418.86 -87.0941 -59.1503 -87.0941 -4457.86 8.75455 -59.1503 8.75455 -4025.21 GPRESSURE: 2806 -4410.65 -91.1274 -57.0515 -86.5101 -4454.36 7.05446 -56.578 10.78 -4017.47 ENERGY: 2806 2591.3716 3618.5541 5549.5986 9.5627 -90935.1007 2329.2195 0.0000 0.0000 0.0000 -76836.7941 0.0000 -76836.7941 -76836.7941 0.0000 -4300.6416 -4294.1637 329585.6008 -4300.6416 -4294.1637 PRESSURE: 2807 -4416.32 -89.2666 -57.0019 -89.2666 -4461.97 7.76724 -57.0019 7.76724 -4030.46 GPRESSURE: 2807 -4406.43 -93.776 -54.0269 -89.163 -4460.39 6.07594 -52.2262 8.55827 -4022.91 ENERGY: 2807 2592.6755 3619.4641 5549.4236 9.6399 -90937.3394 2330.5505 0.0000 0.0000 0.0000 -76835.5858 0.0000 -76835.5858 -76835.5858 0.0000 -4302.9134 -4296.5801 329585.6008 -4302.9134 -4296.5801 LINE MINIMIZER BRACKET: DX 0.000417466 0.000834932 DU -0.684446 1.20837 DUDX -2632.36 -558.186 3599.92 PRESSURE: 2808 -4418.4 -87.3933 -58.8406 -87.3933 -4458.38 8.632 -58.8406 8.632 -4025.87 GPRESSURE: 2808 -4410.03 -91.4918 -56.6246 -86.8779 -4455.23 6.93362 -55.9644 10.4897 -4018.23 ENERGY: 2808 2591.4027 3618.6350 5549.5723 9.5709 -90935.4223 2329.3955 0.0000 0.0000 0.0000 -76836.8459 0.0000 -76836.8459 -76836.8459 0.0000 -4300.8811 -4294.5001 329585.6008 -4300.8811 -4294.5001 LINE MINIMIZER BRACKET: DX 0.000116195 0.000718737 DU -0.0517521 1.26012 DUDX -558.186 19.4828 3599.92 PRESSURE: 2809 -4418.44 -87.3637 -58.8762 -87.3637 -4458.34 8.64593 -58.8762 8.64593 -4025.81 GPRESSURE: 2809 -4410.1 -91.4559 -56.6726 -86.8413 -4455.16 6.94694 -56.0305 10.5207 -4018.16 ENERGY: 2809 2591.3974 3618.6263 5549.5749 9.5700 -90935.3969 2329.3777 0.0000 0.0000 0.0000 -76836.8505 0.0000 -76836.8505 -76836.8505 0.0000 -4300.8637 -4294.4740 329585.6008 -4300.8637 -4294.4740 LINE MINIMIZER BRACKET: DX 0.000104576 1.16195e-05 DU -0.056342 0.00458991 DUDX -558.186 -38.2955 19.4828 PRESSURE: 2810 -4418.45 -87.3667 -58.8718 -87.3667 -4458.34 8.64419 -58.8718 8.64419 -4025.81 GPRESSURE: 2810 -4410.1 -91.4594 -56.6672 -86.8448 -4455.17 6.94528 -56.023 10.5172 -4018.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2591.3979 3618.6271 5549.5747 9.5701 -90935.4019 2329.3795 0.0000 0.0000 0.0000 -76836.8526 0.0000 -76836.8526 -76836.8526 0.0000 -4300.8685 -4294.4796 329585.6008 -4300.8685 -4294.4796 LINE MINIMIZER BRACKET: DX 1.16195e-06 1.04576e-05 DU -0.00207338 0.00666329 DUDX -38.2955 -32.5258 19.4828 PRESSURE: 2811 -4418.44 -87.3684 -58.8726 -87.3684 -4458.35 8.64351 -58.8726 8.64351 -4025.82 GPRESSURE: 2811 -4410.09 -91.4616 -56.6671 -86.8474 -4455.17 6.9448 -56.0212 10.5149 -4018.17 ENERGY: 2811 2591.3984 3618.6279 5549.5744 9.5702 -90935.4018 2329.3811 0.0000 0.0000 0.0000 -76836.8498 0.0000 -76836.8498 -76836.8498 0.0000 -4300.8672 -4294.4790 329585.6008 -4300.8672 -4294.4790 LINE MINIMIZER BRACKET: DX 1.16195e-06 1.04576e-06 DU -0.00207338 0.00279116 DUDX -38.2955 -32.5258 -27.332 PRESSURE: 2812 -4418.45 -87.3667 -58.8718 -87.3667 -4458.34 8.64419 -58.8718 8.64419 -4025.81 GPRESSURE: 2812 -4410.1 -91.4594 -56.6672 -86.8448 -4455.17 6.94528 -56.023 10.5172 -4018.17 ENERGY: 2812 2591.3979 3618.6271 5549.5747 9.5701 -90935.4019 2329.3795 0.0000 0.0000 0.0000 -76836.8526 0.0000 -76836.8526 -76836.8526 0.0000 -4300.8685 -4294.4796 329585.6008 -4300.8685 -4294.4796 LINE MINIMIZER REDUCING GRADIENT FROM 4540.89 TO 4.54089 PRESSURE: 2813 -4416.66 -87.5618 -59.7599 -87.5618 -4453.11 8.11142 -59.7599 8.11142 -4017.79 GPRESSURE: 2813 -4412.42 -91.9962 -58.0695 -87.3218 -4454.65 6.25869 -57.0992 9.40545 -4015.52 ENERGY: 2813 2590.1567 3618.4577 5549.4960 9.5293 -90935.8601 2329.7442 0.0000 0.0000 0.0000 -76838.4763 0.0000 -76838.4763 -76838.4763 0.0000 -4295.8535 -4294.1959 329585.6008 -4295.8535 -4294.1959 PRESSURE: 2814 -4415.11 -87.7997 -60.738 -87.7997 -4448.24 7.57686 -60.738 7.57686 -4010.12 GPRESSURE: 2814 -4414.68 -92.5735 -59.5559 -87.8379 -4454.17 5.56294 -58.2641 8.28223 -4012.92 ENERGY: 2814 2589.3173 3618.4373 5549.4241 9.4949 -90936.3167 2330.1468 0.0000 0.0000 0.0000 -76839.4962 0.0000 -76839.4962 -76839.4962 0.0000 -4291.1567 -4293.9233 329585.6008 -4291.1567 -4293.9233 PRESSURE: 2815 -4412.86 -88.1896 -62.5945 -88.1896 -4439.35 6.51304 -62.5945 6.51304 -3995.67 GPRESSURE: 2815 -4419.14 -93.6328 -62.4084 -88.7727 -4453.1 4.18077 -60.4744 6.03523 -4007.72 ENERGY: 2815 2588.8449 3618.8431 5549.3012 9.4456 -90937.1487 2331.0690 0.0000 0.0000 0.0000 -76839.6449 0.0000 -76839.6449 -76839.6449 0.0000 -4282.6246 -4293.3206 329585.6008 -4282.6246 -4293.3206 PRESSURE: 2816 -4412.37 -89.0589 -66.3753 -89.0589 -4425.95 4.28193 -66.3753 4.28193 -3970.8 GPRESSURE: 2816 -4428.48 -95.7593 -68.0995 -90.6616 -4451.5 1.27753 -64.8982 1.37527 -3997.8 ENERGY: 2816 2592.7375 3621.4394 5549.1384 9.4249 -90939.1025 2333.4028 0.0000 0.0000 0.0000 -76832.9595 0.0000 -76832.9595 -76832.9595 0.0000 -4269.7072 -4292.5917 329585.6008 -4269.7072 -4292.5917 LINE MINIMIZER BRACKET: DX 0.000835344 0.00167069 DU -0.148649 6.68543 DUDX -1700.67 1146.96 6879.29 PRESSURE: 2817 -4413.64 -88.014 -61.7748 -88.014 -4443.02 6.97021 -61.7748 6.97021 -4001.75 GPRESSURE: 2817 -4417.17 -93.1704 -61.1624 -88.3631 -4453.54 4.7754 -59.5016 7.0064 -4009.95 ENERGY: 2817 2588.8519 3618.5944 5549.3510 9.4638 -90936.7693 2330.6505 0.0000 0.0000 0.0000 -76839.8578 0.0000 -76839.8578 -76839.8578 0.0000 -4286.1388 -4293.5528 329585.6008 -4286.1388 -4293.5528 LINE MINIMIZER BRACKET: DX 0.00047377 0.000361574 DU -0.361583 0.212934 DUDX -1700.67 -86.6994 1146.96 PRESSURE: 2818 -4413.53 -88.0344 -61.8432 -88.0344 -4442.62 6.93092 -61.8432 6.93092 -4001.12 GPRESSURE: 2818 -4417.34 -93.2193 -61.2741 -88.4062 -4453.47 4.72384 -59.584 6.91619 -4009.72 ENERGY: 2818 2588.8376 3618.6142 5549.3458 9.4618 -90936.7909 2330.6910 0.0000 0.0000 0.0000 -76839.8406 0.0000 -76839.8406 -76839.8406 0.0000 -4285.7575 -4293.5099 329585.6008 -4285.7575 -4293.5099 LINE MINIMIZER BRACKET: DX 0.00047377 3.61574e-05 DU -0.361583 0.0172628 DUDX -1700.67 -86.6994 36.5179 PRESSURE: 2819 -4413.63 -88.0139 -61.7836 -88.0139 -4442.99 6.96494 -61.7836 6.96494 -4001.69 GPRESSURE: 2819 -4417.19 -93.1733 -61.1753 -88.3652 -4453.54 4.76899 -59.5117 6.99611 -4009.92 ENERGY: 2819 2588.8503 3618.5963 5549.3505 9.4636 -90936.7734 2330.6545 0.0000 0.0000 0.0000 -76839.8582 0.0000 -76839.8582 -76839.8582 0.0000 -4286.1028 -4293.5506 329585.6008 -4286.1028 -4293.5506 LINE MINIMIZER BRACKET: DX 3.61574e-06 3.25417e-05 DU -0.000361856 0.0176246 DUDX -86.6994 -74.3733 36.5179 PRESSURE: 2820 -4413.61 -88.0186 -61.7894 -88.0186 -4442.94 6.9635 -61.7894 6.9635 -4001.63 GPRESSURE: 2820 -4417.2 -93.1808 -61.185 -88.3724 -4453.53 4.76669 -59.519 6.98977 -4009.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2588.8489 3618.5980 5549.3500 9.4634 -90936.7693 2330.6581 0.0000 0.0000 0.0000 -76839.8507 0.0000 -76839.8507 -76839.8507 0.0000 -4286.0613 -4293.5397 329585.6008 -4286.0613 -4293.5397 LINE MINIMIZER BRACKET: DX 3.61574e-06 3.25417e-06 DU -0.000361856 0.00746342 DUDX -86.6994 -74.3733 -63.2896 PRESSURE: 2821 -4413.63 -88.0139 -61.7836 -88.0139 -4442.99 6.96494 -61.7836 6.96494 -4001.69 GPRESSURE: 2821 -4417.19 -93.1733 -61.1753 -88.3652 -4453.54 4.76901 -59.5117 6.99611 -4009.92 ENERGY: 2821 2588.8503 3618.5963 5549.3505 9.4636 -90936.7734 2330.6545 0.0000 0.0000 0.0000 -76839.8582 0.0000 -76839.8582 -76839.8582 0.0000 -4286.1028 -4293.5506 329585.6008 -4286.1028 -4293.5506 LINE MINIMIZER REDUCING GRADIENT FROM 5333.66 TO 5.33366 PRESSURE: 2822 -4413.21 -87.5015 -59.6979 -87.5015 -4444.74 7.0098 -59.6979 7.0098 -3999.76 GPRESSURE: 2822 -4415.18 -92.0019 -59.7549 -87.7457 -4451.69 6.95608 -58.1621 8.09088 -4007.49 ENERGY: 2822 2589.4880 3619.3556 5549.3027 9.3858 -90941.9089 2331.6145 0.0000 0.0000 0.0000 -76842.7622 0.0000 -76842.7622 -76842.7622 0.0000 -4285.9060 -4291.4534 329585.6008 -4285.9060 -4291.4534 PRESSURE: 2823 -4414.21 -87.0507 -57.6445 -87.0507 -4448.02 7.05685 -57.6445 7.05685 -3999.26 GPRESSURE: 2823 -4413.21 -90.8756 -58.3173 -87.167 -4449.9 9.15361 -56.8059 9.17932 -4005.07 ENERGY: 2823 2591.7523 3620.6125 5549.2792 9.3376 -90947.0799 2332.7653 0.0000 0.0000 0.0000 -76843.3329 0.0000 -76843.3329 -76843.3329 0.0000 -4287.1628 -4289.3938 329585.6008 -4287.1628 -4289.3938 PRESSURE: 2824 -4420.64 -86.239 -53.5872 -86.239 -4458.69 7.05524 -53.5872 7.05524 -4002.9 GPRESSURE: 2824 -4409.56 -88.6599 -55.3215 -86.0629 -4446.03 13.4833 -54.0198 11.247 -4000.66 ENERGY: 2824 2601.1698 3624.6171 5549.3052 9.3315 -90957.5873 2335.6701 0.0000 0.0000 0.0000 -76837.4936 0.0000 -76837.4936 -76837.4936 0.0000 -4294.0750 -4285.4153 329585.6008 -4294.0750 -4285.4153 LINE MINIMIZER BRACKET: DX 0.000759047 0.00151809 DU -0.570738 5.83937 DUDX -2286.34 769.801 6927.15 PRESSURE: 2825 -4413.84 -87.1197 -58.16 -87.1197 -4447.14 7.03378 -58.16 7.03378 -3999.3 GPRESSURE: 2825 -4413.72 -91.1163 -58.683 -87.2678 -4450.45 8.58606 -57.1498 8.89335 -4005.73 ENERGY: 2825 2591.0258 3620.2476 5549.2829 9.3470 -90945.8156 2332.4558 0.0000 0.0000 0.0000 -76843.4565 0.0000 -76843.4565 -76843.4565 0.0000 -4286.7630 -4289.9679 329585.6008 -4286.7630 -4289.9679 LINE MINIMIZER BRACKET: DX 0.000567054 0.000191992 DU -0.694292 0.123554 DUDX -2286.34 -4.4163 769.801 LINE MINIMIZER REDUCING GRADIENT FROM 5869.03 TO 5.86903 PRESSURE: 2826 -4421.4 -90.8694 -58.6051 -90.8694 -4457.14 6.05203 -58.6051 6.05203 -4009.84 GPRESSURE: 2826 -4413.29 -93.3293 -59.4847 -91.1003 -4452.44 8.55624 -56.776 8.84752 -4007.35 ENERGY: 2826 2592.0401 3621.0797 5549.2701 9.3507 -90952.2363 2334.2051 0.0000 0.0000 0.0000 -76846.2905 0.0000 -76846.2905 -76846.2905 0.0000 -4296.1229 -4291.0251 329585.6008 -4296.1229 -4291.0251 PRESSURE: 2827 -4430.52 -94.5216 -59.224 -94.5216 -4468.72 5.04908 -59.224 5.04908 -4022.19 GPRESSURE: 2827 -4412.88 -95.4081 -60.423 -94.8141 -4454.39 8.53017 -56.5552 8.79051 -4009.22 ENERGY: 2827 2594.8532 3622.5243 5549.2810 9.3882 -90958.7138 2336.1661 0.0000 0.0000 0.0000 -76846.5010 0.0000 -76846.5010 -76846.5010 0.0000 -4307.1436 -4292.1627 329585.6008 -4307.1436 -4292.1627 PRESSURE: 2828 -4453.7 -101.815 -60.598 -101.815 -4497.03 2.94461 -60.598 2.94461 -4051.97 GPRESSURE: 2828 -4412.29 -99.4631 -62.3212 -102.141 -4458.54 8.41538 -56.1454 8.57363 -4013.39 ENERGY: 2828 2605.9053 3627.2509 5549.3728 9.5603 -90971.9269 2340.7626 0.0000 0.0000 0.0000 -76839.0750 0.0000 -76839.0750 -76839.0750 0.0000 -4334.2340 -4294.7414 329585.6008 -4334.2340 -4294.7414 LINE MINIMIZER BRACKET: DX 0.000711152 0.0014223 DU -0.210435 7.42594 DUDX -2183.66 1517.88 8994.65 PRESSURE: 2829 -4426.49 -92.9909 -58.9573 -92.9909 -4463.66 5.47774 -58.9573 5.47774 -4016.82 GPRESSURE: 2829 -4413.02 -94.5393 -60.031 -93.2632 -4453.56 8.54914 -56.6403 8.8231 -4008.43 ENERGY: 2829 2593.4569 3621.8453 5549.2736 9.3685 -90955.9912 2335.3192 0.0000 0.0000 0.0000 -76846.7277 0.0000 -76846.7277 -76846.7277 0.0000 -4302.3245 -4291.6704 329585.6008 -4302.3245 -4291.6704 LINE MINIMIZER BRACKET: DX 0.000413586 0.000297566 DU -0.437195 0.22676 DUDX -2183.66 -33.4831 1517.88 PRESSURE: 2830 -4426.89 -93.144 -58.9952 -93.144 -4464.17 5.4344 -58.9952 5.4344 -4017.36 GPRESSURE: 2830 -4413.01 -94.6274 -60.0817 -93.4192 -4453.65 8.54728 -56.6441 8.81911 -4008.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2593.5824 3621.9084 5549.2741 9.3702 -90956.2737 2335.4022 0.0000 0.0000 0.0000 -76846.7365 0.0000 -76846.7365 -76846.7365 0.0000 -4302.8059 -4291.7317 329585.6008 -4302.8059 -4291.7317 LINE MINIMIZER BRACKET: DX 2.97566e-05 0.00026781 DU -0.00874391 0.235504 DUDX -33.4831 121.594 1517.88 PRESSURE: 2831 -4426.83 -93.118 -58.9882 -93.118 -4464.09 5.44121 -58.9882 5.44121 -4017.28 GPRESSURE: 2831 -4413.01 -94.611 -60.0725 -93.393 -4453.64 8.54776 -56.6419 8.8199 -4008.51 ENERGY: 2831 2593.5638 3621.8991 5549.2740 9.3699 -90956.2296 2335.3900 0.0000 0.0000 0.0000 -76846.7327 0.0000 -76846.7327 -76846.7327 0.0000 -4302.7320 -4291.7194 329585.6008 -4302.7320 -4291.7194 LINE MINIMIZER BRACKET: DX 4.35467e-06 0.00026781 DU -0.00380474 0.235504 DUDX 98.883 121.594 1517.88 PRESSURE: 2832 -4426.89 -93.144 -58.9952 -93.144 -4464.17 5.4344 -58.9952 5.4344 -4017.36 GPRESSURE: 2832 -4413.01 -94.6274 -60.0817 -93.4192 -4453.65 8.54728 -56.6441 8.81912 -4008.53 ENERGY: 2832 2593.5824 3621.9084 5549.2741 9.3702 -90956.2737 2335.4022 0.0000 0.0000 0.0000 -76846.7365 0.0000 -76846.7365 -76846.7365 0.0000 -4302.8059 -4291.7317 329585.6008 -4302.8059 -4291.7317 LINE MINIMIZER REDUCING GRADIENT FROM 4974.59 TO 4.97459 PRESSURE: 2833 -4427.06 -93.9238 -56.2161 -93.9238 -4457.59 6.07232 -56.2161 6.07232 -4004.67 GPRESSURE: 2833 -4417.87 -95.4624 -58.4276 -95.4633 -4452.49 7.58371 -53.2941 8.20579 -4001.4 ENERGY: 2833 2591.9979 3620.8489 5549.2664 9.3999 -90957.5778 2336.9903 0.0000 0.0000 0.0000 -76849.0743 0.0000 -76849.0743 -76849.0743 0.0000 -4296.4405 -4290.5860 329585.6008 -4296.4405 -4290.5860 PRESSURE: 2834 -4428.66 -94.7339 -53.3597 -94.7339 -4452.57 6.79502 -53.3597 6.79502 -3993.39 GPRESSURE: 2834 -4422.79 -96.3305 -56.6762 -97.5341 -4451.47 6.68662 -49.8493 7.64721 -3994.37 ENERGY: 2834 2592.5132 3620.4373 5549.2826 9.4610 -90958.8944 2338.7602 0.0000 0.0000 0.0000 -76848.4402 0.0000 -76848.4402 -76848.4402 0.0000 -4291.5401 -4289.5448 329585.6008 -4291.5401 -4289.5448 LINE MINIMIZER BRACKET: DX 0.000754162 0.000754162 DU -2.33785 0.634154 DUDX -4974.59 -1087.02 2807.27 PRESSURE: 2835 -4427.35 -94.1563 -55.3966 -94.1563 -4456.01 6.27596 -55.3966 6.27596 -4001.34 GPRESSURE: 2835 -4419.24 -95.7106 -57.9242 -96.0504 -4452.19 7.32919 -52.3102 8.05319 -3999.39 ENERGY: 2835 2591.9307 3620.6673 5549.2686 9.4139 -90957.9395 2337.4706 0.0000 0.0000 0.0000 -76849.1884 0.0000 -76849.1884 -76849.1884 0.0000 -4294.9014 -4290.2732 329585.6008 -4294.9014 -4290.2732 LINE MINIMIZER BRACKET: DX 0.000212613 0.00054155 DU -0.114081 0.748234 DUDX -1087.02 9.90114 2807.27 PRESSURE: 2836 -4427.3 -94.1382 -55.478 -94.1382 -4456.17 6.25361 -55.478 6.25361 -4001.66 GPRESSURE: 2836 -4419.09 -95.6911 -57.9733 -95.9971 -4452.22 7.35283 -52.4081 8.06619 -3999.59 ENERGY: 2836 2591.9299 3620.6831 5549.2683 9.4124 -90957.8980 2337.4219 0.0000 0.0000 0.0000 -76849.1824 0.0000 -76849.1824 -76849.1824 0.0000 -4295.0440 -4290.2983 329585.6008 -4295.0440 -4290.2983 LINE MINIMIZER BRACKET: DX 2.12613e-05 0.00054155 DU -0.00605642 0.748234 DUDX -99.7686 9.90114 2807.27 PRESSURE: 2837 -4427.35 -94.1552 -55.4042 -94.1552 -4456.03 6.27606 -55.4042 6.27606 -4001.37 GPRESSURE: 2837 -4419.22 -95.7094 -57.9288 -96.0461 -4452.19 7.33396 -52.3193 8.05665 -3999.42 ENERGY: 2837 2591.9305 3620.6688 5549.2685 9.4138 -90957.9365 2337.4657 0.0000 0.0000 0.0000 -76849.1891 0.0000 -76849.1891 -76849.1891 0.0000 -4294.9170 -4290.2771 329585.6008 -4294.9170 -4290.2771 LINE MINIMIZER BRACKET: DX 1.91352e-05 2.12613e-06 DU -0.00675991 0.000703492 DUDX -99.7686 -1.07572 9.90114 LINE MINIMIZER REDUCING GRADIENT FROM 4542.68 TO 4.54268 PRESSURE: 2838 -4418.56 -93.4417 -54.7635 -93.4417 -4451.85 8.63194 -54.7635 8.63194 -4001.18 GPRESSURE: 2838 -4415.95 -95.3868 -57.7368 -95.3639 -4452.45 8.70151 -51.925 9.35445 -4001.92 ENERGY: 2838 2590.3283 3619.7445 5549.2532 9.4407 -90957.4819 2338.0805 0.0000 0.0000 0.0000 -76850.6347 0.0000 -76850.6347 -76850.6347 0.0000 -4290.5322 -4290.1075 329585.6008 -4290.5322 -4290.1075 PRESSURE: 2839 -4410.12 -92.7007 -54.0979 -92.7007 -4448.07 11.0588 -54.0979 11.0588 -4001.34 GPRESSURE: 2839 -4412.73 -95.0316 -57.5134 -94.6497 -4452.79 10.1392 -51.5052 10.7194 -4004.48 ENERGY: 2839 2589.1824 3618.9694 5549.2440 9.4747 -90957.0620 2338.7308 0.0000 0.0000 0.0000 -76851.4607 0.0000 -76851.4607 -76851.4607 0.0000 -4286.5089 -4290.0025 329585.6008 -4286.5089 -4290.0025 PRESSURE: 2840 -4394.13 -91.2981 -52.7585 -91.2981 -4441.33 15.8203 -52.7585 15.8203 -4002.52 GPRESSURE: 2840 -4406.29 -94.375 -57.0455 -93.2837 -4453.41 12.9006 -50.6372 13.329 -4009.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2588.2590 3617.8674 5549.2440 9.5637 -90956.1431 2340.1410 0.0000 0.0000 0.0000 -76851.0680 0.0000 -76851.0680 -76851.0680 0.0000 -4279.3299 -4289.7722 329585.6008 -4279.3299 -4289.7722 LINE MINIMIZER BRACKET: DX 0.000389779 0.000779559 DU -0.825981 0.392654 DUDX -2892.71 -1241.47 2066.72 PRESSURE: 2841 -4404.28 -92.1796 -53.6493 -92.1796 -4445.51 12.7605 -53.6493 12.7605 -4001.6 GPRESSURE: 2841 -4410.42 -94.7755 -57.377 -94.1462 -4452.99 11.1338 -51.2251 11.6585 -4006.28 ENERGY: 2841 2588.6449 3618.5089 5549.2412 9.5031 -90956.7257 2339.2155 0.0000 0.0000 0.0000 -76851.6121 0.0000 -76851.6121 -76851.6121 0.0000 -4283.7979 -4289.8993 329585.6008 -4283.7979 -4289.8993 LINE MINIMIZER BRACKET: DX 0.000277281 0.000502278 DU -0.151421 0.544075 DUDX -1241.47 -65.6606 2066.72 PRESSURE: 2842 -4403.22 -92.0793 -53.5619 -92.0793 -4445.07 13.0521 -53.5619 13.0521 -4001.66 GPRESSURE: 2842 -4409.98 -94.7216 -57.3464 -94.0476 -4453.03 11.2959 -51.1689 11.8117 -4006.6 ENERGY: 2842 2588.5722 3618.4336 5549.2410 9.5087 -90956.6574 2339.3053 0.0000 0.0000 0.0000 -76851.5966 0.0000 -76851.5966 -76851.5966 0.0000 -4283.3154 -4289.8726 329585.6008 -4283.3154 -4289.8726 LINE MINIMIZER BRACKET: DX 0.000277281 5.02278e-05 DU -0.151421 0.0154691 DUDX -1241.47 -65.6606 147.392 PRESSURE: 2843 -4404.19 -92.1721 -53.6391 -92.1721 -4445.47 12.7871 -53.6391 12.7871 -4001.61 GPRESSURE: 2843 -4410.39 -94.7728 -57.3727 -94.1389 -4453 11.1476 -51.2182 11.6714 -4006.32 ENERGY: 2843 2588.6372 3618.5013 5549.2412 9.5037 -90956.7231 2339.2245 0.0000 0.0000 0.0000 -76851.6152 0.0000 -76851.6152 -76851.6152 0.0000 -4283.7543 -4289.9012 329585.6008 -4283.7543 -4289.9012 LINE MINIMIZER BRACKET: DX 5.02278e-06 4.5205e-05 DU -0.00314877 0.0186179 DUDX -65.6606 -44.3787 147.392 PRESSURE: 2844 -4404.09 -92.1658 -53.6294 -92.1658 -4445.42 12.8184 -53.6294 12.8184 -4001.61 GPRESSURE: 2844 -4410.35 -94.7709 -57.3684 -94.1329 -4452.99 11.1667 -51.2112 11.6901 -4006.34 ENERGY: 2844 2588.6305 3618.4944 5549.2411 9.5042 -90956.7154 2339.2325 0.0000 0.0000 0.0000 -76851.6127 0.0000 -76851.6127 -76851.6127 0.0000 -4283.7090 -4289.8972 329585.6008 -4283.7090 -4289.8972 LINE MINIMIZER BRACKET: DX 5.02278e-06 4.5205e-06 DU -0.00314877 0.00253376 DUDX -65.6606 -44.3787 -25.2248 PRESSURE: 2845 -4404.19 -92.1721 -53.6391 -92.1721 -4445.47 12.7871 -53.6391 12.7871 -4001.61 GPRESSURE: 2845 -4410.39 -94.7727 -57.3727 -94.1389 -4453 11.1476 -51.2182 11.6714 -4006.32 ENERGY: 2845 2588.6372 3618.5013 5549.2412 9.5037 -90956.7231 2339.2245 0.0000 0.0000 0.0000 -76851.6153 0.0000 -76851.6153 -76851.6153 0.0000 -4283.7543 -4289.9012 329585.6008 -4283.7543 -4289.9012 LINE MINIMIZER REDUCING GRADIENT FROM 4772.81 TO 4.77281 PRESSURE: 2846 -4403.3 -93.6779 -53.9608 -93.6779 -4445.64 11.8834 -53.9608 11.8834 -4005.55 GPRESSURE: 2846 -4409.57 -95.6061 -57.6564 -94.8757 -4452.29 10.351 -51.9456 10.5206 -4007.77 ENERGY: 2846 2588.8094 3618.1411 5549.2209 9.5335 -90958.7582 2339.9704 0.0000 0.0000 0.0000 -76853.0828 0.0000 -76853.0828 -76853.0828 0.0000 -4284.8293 -4289.8788 329585.6008 -4284.8293 -4289.8788 PRESSURE: 2847 -4402.76 -95.2261 -54.2838 -95.2261 -4446.26 10.9769 -54.2838 10.9769 -4009.81 GPRESSURE: 2847 -4408.79 -96.4841 -57.9326 -95.6524 -4451.73 9.55661 -52.6675 9.3673 -4009.27 ENERGY: 2847 2589.3828 3617.9370 5549.2079 9.5697 -90960.8339 2340.7497 0.0000 0.0000 0.0000 -76853.9867 0.0000 -76853.9867 -76853.9867 0.0000 -4286.2771 -4289.9280 329585.6008 -4286.2771 -4289.9280 PRESSURE: 2848 -4402.82 -98.291 -54.9608 -98.291 -4448.38 9.16137 -54.9608 9.16137 -4019.26 GPRESSURE: 2848 -4407.42 -98.1989 -58.4923 -97.161 -4450.54 7.96956 -54.1289 7.04915 -4012.35 ENERGY: 2848 2591.7341 3617.9971 5549.2035 9.6611 -90964.9904 2342.4110 0.0000 0.0000 0.0000 -76853.9836 0.0000 -76853.9836 -76853.9836 0.0000 -4290.1518 -4290.1003 329585.6008 -4290.1518 -4290.1003 LINE MINIMIZER BRACKET: DX 0.000374086 0.000748173 DU -0.903968 0.00315495 DUDX -3188.82 -1602.81 1576.94 PRESSURE: 2849 -4402.61 -96.762 -54.5948 -96.762 -4447.1 10.0904 -54.5948 10.0904 -4014.34 GPRESSURE: 2849 -4408.09 -97.3459 -58.188 -96.4131 -4451.08 8.78313 -53.3714 8.23177 -4010.76 ENERGY: 2849 2590.3545 3617.8890 5549.2021 9.6121 -90962.8825 2341.5608 0.0000 0.0000 0.0000 -76854.2641 0.0000 -76854.2641 -76854.2641 0.0000 -4288.0190 -4289.9741 329585.6008 -4288.0190 -4289.9741 LINE MINIMIZER BRACKET: DX 0.000373105 0.000375068 DU -0.277307 0.280462 DUDX -1602.81 -18.6576 1576.94 PRESSURE: 2850 -4402.61 -96.9014 -54.6277 -96.9014 -4447.21 10.0074 -54.6277 10.0074 -4014.81 GPRESSURE: 2850 -4408.01 -97.418 -58.2148 -96.4752 -4451.01 8.71135 -53.4437 8.12357 -4010.91 TIMING: 2850 CPU: 29.3915, 0.0101512/step Wall: 29.3915, 0.0101512/step, 0.00324274 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850 2590.4743 3617.8927 5549.2019 9.6167 -90963.0875 2341.6443 0.0000 0.0000 0.0000 -76854.2576 0.0000 -76854.2576 -76854.2576 0.0000 -4288.2109 -4289.9791 329585.6008 -4288.2109 -4289.9791 LINE MINIMIZER BRACKET: DX 0.000373105 3.75068e-05 DU -0.277307 0.0064947 DUDX -1602.81 -18.6576 140.851 PRESSURE: 2851 -4402.6 -96.7782 -54.5971 -96.7782 -4447.11 10.0787 -54.5971 10.0787 -4014.38 GPRESSURE: 2851 -4408.07 -97.3557 -58.1897 -96.4217 -4451.06 8.77272 -53.3779 8.21762 -4010.77 ENERGY: 2851 2590.3663 3617.8893 5549.2021 9.6126 -90962.8983 2341.5691 0.0000 0.0000 0.0000 -76854.2590 0.0000 -76854.2590 -76854.2590 0.0000 -4288.0326 -4289.9692 329585.6008 -4288.0326 -4289.9692 LINE MINIMIZER BRACKET: DX 0.000373105 3.75068e-06 DU -0.277307 0.0050799 DUDX -1602.81 -18.6576 -2.72848 PRESSURE: 2852 -4402.61 -96.762 -54.5948 -96.762 -4447.1 10.0905 -54.5948 10.0905 -4014.34 GPRESSURE: 2852 -4408.09 -97.3459 -58.188 -96.4131 -4451.08 8.78313 -53.3714 8.23177 -4010.76 ENERGY: 2852 2590.3545 3617.8890 5549.2021 9.6121 -90962.8825 2341.5608 0.0000 0.0000 0.0000 -76854.2640 0.0000 -76854.2640 -76854.2640 0.0000 -4288.0190 -4289.9741 329585.6008 -4288.0190 -4289.9741 LINE MINIMIZER REDUCING GRADIENT FROM 4234.8 TO 4.2348 PRESSURE: 2853 -4405.4 -95.556 -53.7391 -95.556 -4451.86 8.04351 -53.7391 8.04351 -4014.38 GPRESSURE: 2853 -4406.69 -95.2823 -57.704 -94.6621 -4452.51 7.94493 -53.0319 7.0781 -4008.66 ENERGY: 2853 2591.5804 3617.9117 5549.1738 9.6267 -90966.0175 2342.0745 0.0000 0.0000 0.0000 -76855.6505 0.0000 -76855.6505 -76855.6505 0.0000 -4290.5481 -4289.2892 329585.6008 -4290.5481 -4289.2892 PRESSURE: 2854 -4408.43 -94.395 -52.8734 -94.395 -4456.87 6.09199 -52.8734 6.09199 -4014.63 GPRESSURE: 2854 -4405.26 -93.2602 -57.2069 -92.9586 -4453.93 7.20054 -52.6786 6.01728 -4006.52 ENERGY: 2854 2593.1928 3618.0626 5549.1519 9.6495 -90969.1045 2342.6188 0.0000 0.0000 0.0000 -76856.4288 0.0000 -76856.4288 -76856.4288 0.0000 -4293.3086 -4288.5696 329585.6008 -4293.3086 -4288.5696 PRESSURE: 2855 -4415.56 -91.9955 -51.1444 -91.9955 -4467.79 2.07071 -51.1444 2.07071 -4016.08 GPRESSURE: 2855 -4402.66 -89.1421 -56.2134 -89.4745 -4456.82 5.60242 -51.9651 3.76636 -4002.43 ENERGY: 2855 2597.5795 3618.7488 5549.1273 9.7194 -90975.3799 2343.8020 0.0000 0.0000 0.0000 -76856.4029 0.0000 -76856.4029 -76856.4029 0.0000 -4299.8103 -4287.3049 329585.6008 -4299.8103 -4287.3049 LINE MINIMIZER BRACKET: DX 0.000389256 0.000778513 DU -0.778352 0.0259002 DUDX -2828.36 -1420.32 1404.9 PRESSURE: 2856 -4411.81 -93.2057 -52.0286 -93.2057 -4462.04 4.10846 -52.0286 4.10846 -4015.18 GPRESSURE: 2856 -4404.03 -91.2328 -56.7218 -91.2391 -4455.31 6.39891 -52.3277 4.89908 -4004.49 ENERGY: 2856 2595.1423 3618.3338 5549.1367 9.6796 -90972.1716 2343.1809 0.0000 0.0000 0.0000 -76856.6984 0.0000 -76856.6984 -76856.6984 0.0000 -4296.3434 -4287.9436 329585.6008 -4296.3434 -4287.9436 LINE MINIMIZER BRACKET: DX 0.000380347 0.000398166 DU -0.269558 0.295458 DUDX -1420.32 -41.7479 1404.9 PRESSURE: 2857 -4412.16 -93.092 -51.9322 -93.092 -4462.6 3.89157 -51.9322 3.89157 -4015.25 GPRESSURE: 2857 -4403.87 -91.0318 -56.662 -91.0703 -4455.46 6.30647 -52.2844 4.77415 -4004.28 ENERGY: 2857 2595.3677 3618.3693 5549.1355 9.6832 -90972.4859 2343.2415 0.0000 0.0000 0.0000 -76856.6887 0.0000 -76856.6887 -76856.6887 0.0000 -4296.6690 -4287.8715 329585.6008 -4296.6690 -4287.8715 LINE MINIMIZER BRACKET: DX 0.000380347 3.98166e-05 DU -0.269558 0.00962646 DUDX -1420.32 -41.7479 102.75 PRESSURE: 2858 -4411.84 -93.1965 -52.0222 -93.1965 -4462.09 4.08654 -52.0222 4.08654 -4015.18 GPRESSURE: 2858 -4404 -91.2155 -56.7188 -91.2241 -4455.32 6.38974 -52.3265 4.88657 -4004.46 ENERGY: 2858 2595.1646 3618.3373 5549.1366 9.6799 -90972.1973 2343.1869 0.0000 0.0000 0.0000 -76856.6920 0.0000 -76856.6920 -76856.6920 0.0000 -4296.3691 -4287.9299 329585.6008 -4296.3691 -4287.9299 LINE MINIMIZER BRACKET: DX 0.000380347 3.98166e-06 DU -0.269558 0.00640618 DUDX -1420.32 -41.7479 -27.2796 PRESSURE: 2859 -4411.81 -93.2057 -52.0286 -93.2057 -4462.04 4.10846 -52.0286 4.10846 -4015.18 GPRESSURE: 2859 -4404.03 -91.2328 -56.7218 -91.2391 -4455.31 6.39889 -52.3277 4.89908 -4004.49 ENERGY: 2859 2595.1423 3618.3338 5549.1367 9.6796 -90972.1716 2343.1809 0.0000 0.0000 0.0000 -76856.6984 0.0000 -76856.6984 -76856.6984 0.0000 -4296.3434 -4287.9437 329585.6008 -4296.3434 -4287.9437 LINE MINIMIZER REDUCING GRADIENT FROM 5246.62 TO 5.24662 PRESSURE: 2860 -4411.36 -93.7758 -51.2035 -93.7758 -4460.08 5.57418 -51.2035 5.57418 -4019.03 GPRESSURE: 2860 -4403.95 -91.307 -56.697 -91.5058 -4453.43 8.03945 -52.1829 6.71559 -4009.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2594.8159 3618.1690 5549.1158 9.6919 -90973.6505 2343.6367 0.0000 0.0000 0.0000 -76858.2212 0.0000 -76858.2212 -76858.2212 0.0000 -4296.8222 -4288.9434 329585.6008 -4296.8222 -4288.9434 PRESSURE: 2861 -4411.31 -94.2998 -50.3474 -94.2998 -4458.54 7.06493 -50.3474 7.06493 -4023.21 GPRESSURE: 2861 -4403.95 -91.3308 -56.6413 -91.7263 -4451.63 9.69663 -52.016 8.54818 -4014.43 ENERGY: 2861 2594.8583 3618.1248 5549.1009 9.7107 -90975.1751 2344.1318 0.0000 0.0000 0.0000 -76859.2485 0.0000 -76859.2485 -76859.2485 0.0000 -4297.6863 -4290.0032 329585.6008 -4297.6863 -4290.0032 PRESSURE: 2862 -4412.23 -95.3391 -48.5885 -95.3391 -4456.41 9.99192 -48.5885 9.99192 -4032.65 GPRESSURE: 2862 -4403.97 -91.3663 -56.4869 -92.1503 -4448 12.944 -51.6402 12.1314 -4024.52 ENERGY: 2862 2596.0502 3618.3981 5549.0896 9.7676 -90978.2471 2345.2440 0.0000 0.0000 0.0000 -76859.6976 0.0000 -76859.6976 -76859.6976 0.0000 -4300.4329 -4292.1640 329585.6008 -4300.4329 -4292.1640 PRESSURE: 2863 -4418.15 -97.2354 -44.9481 -97.2354 -4456.28 15.8814 -44.9481 15.8814 -4055.9 GPRESSURE: 2863 -4404.1 -91.2483 -56.0466 -92.835 -4440.86 19.4189 -50.8016 19.2106 -4045.28 ENERGY: 2863 2602.8754 3620.3925 5549.1405 9.9594 -90984.6004 2347.9874 0.0000 0.0000 0.0000 -76854.2452 0.0000 -76854.2452 -76854.2452 0.0000 -4310.1116 -4296.7468 329585.6008 -4310.1116 -4296.7468 LINE MINIMIZER BRACKET: DX 0.000688586 0.00137717 DU -0.449055 5.45238 DUDX -2185.9 889.705 7106.11 PRESSURE: 2864 -4411.85 -95.0494 -49.0503 -95.0494 -4456.89 9.15909 -49.0503 9.15909 -4029.81 GPRESSURE: 2864 -4403.98 -91.3694 -56.4837 -92.0356 -4449.05 12.0224 -51.7013 11.1133 -4021.62 ENERGY: 2864 2595.5547 3618.2697 5549.0904 9.7485 -90977.3718 2344.9061 0.0000 0.0000 0.0000 -76859.8024 0.0000 -76859.8024 -76859.8024 0.0000 -4299.5181 -4291.5506 329585.6008 -4299.5181 -4291.5506 LINE MINIMIZER BRACKET: DX 0.000489916 0.000198671 DU -0.553899 0.104844 DUDX -2185.9 0.250293 889.705 LINE MINIMIZER REDUCING GRADIENT FROM 5721.45 TO 5.72145 PRESSURE: 2865 -4399.93 -98.3722 -48.315 -98.3722 -4448.79 9.08648 -48.315 9.08648 -4012.89 GPRESSURE: 2865 -4402.3 -93.7202 -55.4512 -94.652 -4447.89 9.46984 -50.7825 8.84563 -4013.95 ENERGY: 2865 2592.6936 3617.5021 5549.0799 9.6869 -90977.0046 2345.6604 0.0000 0.0000 0.0000 -76862.3817 0.0000 -76862.3817 -76862.3817 0.0000 -4287.2049 -4288.0474 329585.6008 -4287.2049 -4288.0474 PRESSURE: 2866 -4389.66 -101.639 -47.437 -101.639 -4442.27 9.07888 -47.437 9.07888 -3997.55 GPRESSURE: 2866 -4400.75 -96.0153 -54.3051 -97.2185 -4446.83 6.96369 -49.755 6.594 -4006.47 ENERGY: 2866 2591.4077 3617.2844 5549.0925 9.6483 -90976.7572 2346.6098 0.0000 0.0000 0.0000 -76862.7146 0.0000 -76862.7146 -76862.7146 0.0000 -4276.4918 -4284.6823 329585.6008 -4276.4918 -4284.6823 PRESSURE: 2867 -4373.46 -108.002 -45.7807 -108.002 -4433.63 9.09443 -45.7807 9.09443 -3971.01 GPRESSURE: 2867 -4397.46 -100.442 -52.1767 -102.235 -4444.65 1.93006 -47.9011 1.98994 -3991.49 ENERGY: 2867 2593.5802 3618.4951 5549.1862 9.6382 -90976.2297 2349.1432 0.0000 0.0000 0.0000 -76856.1868 0.0000 -76856.1868 -76856.1868 0.0000 -4259.3655 -4277.8650 329585.6008 -4259.3655 -4277.8650 LINE MINIMIZER BRACKET: DX 0.000652097 0.00130419 DU -0.332926 6.52776 DUDX -2201.8 1337.07 8503.08 PRESSURE: 2868 -4393.24 -100.444 -47.7468 -100.444 -4444.51 9.08122 -47.7468 9.08122 -4002.99 GPRESSURE: 2868 -4401.35 -95.1717 -54.7093 -96.2757 -4447.27 7.86856 -50.1162 7.41271 -4009.23 ENERGY: 2868 2591.6909 3617.2998 5549.0853 9.6596 -90976.8872 2346.2430 0.0000 0.0000 0.0000 -76862.9086 0.0000 -76862.9086 -76862.9086 0.0000 -4280.2477 -4285.9482 329585.6008 -4280.2477 -4285.9482 LINE MINIMIZER BRACKET: DX 0.000416145 0.000235952 DU -0.526915 0.193989 DUDX -2201.8 53.7555 1337.07 PRESSURE: 2869 -4393.89 -100.244 -47.8046 -100.244 -4444.95 9.08458 -47.8046 9.08458 -4003.95 GPRESSURE: 2869 -4401.46 -95.0319 -54.7849 -96.1207 -4447.36 8.03124 -50.1844 7.56056 -4009.7 ENERGY: 2869 2591.7623 3617.3100 5549.0843 9.6620 -90976.9101 2346.1811 0.0000 0.0000 0.0000 -76862.9105 0.0000 -76862.9105 -76862.9105 0.0000 -4280.9298 -4286.1713 329585.6008 -4280.9298 -4286.1713 LINE MINIMIZER BRACKET: DX 0.00037453 4.16145e-05 DU -0.528792 0.00187691 DUDX -2201.8 -172.268 53.7555 PRESSURE: 2870 -4393.63 -100.324 -47.7757 -100.324 -4444.77 9.08202 -47.7757 9.08202 -4003.58 GPRESSURE: 2870 -4401.41 -95.0877 -54.7486 -96.1832 -4447.32 7.96568 -50.1516 7.49996 -4009.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2591.7332 3617.3057 5549.0847 9.6610 -90976.9011 2346.2055 0.0000 0.0000 0.0000 -76862.9109 0.0000 -76862.9109 -76862.9109 0.0000 -4280.6588 -4286.0825 329585.6008 -4280.6588 -4286.0825 LINE MINIMIZER BRACKET: DX 1.64899e-05 2.51246e-05 DU -0.000467518 0.00234443 DUDX -172.268 -82.7282 53.7555 PRESSURE: 2871 -4393.53 -100.354 -47.7716 -100.354 -4444.71 9.08161 -47.7716 9.08161 -4003.44 GPRESSURE: 2871 -4401.39 -95.1092 -54.7418 -96.2064 -4447.31 7.94267 -50.1458 7.47915 -4009.45 ENERGY: 2871 2591.7231 3617.3042 5549.0848 9.6607 -90976.8973 2346.2143 0.0000 0.0000 0.0000 -76862.9102 0.0000 -76862.9102 -76862.9102 0.0000 -4280.5614 -4286.0502 329585.6008 -4280.5614 -4286.0502 LINE MINIMIZER BRACKET: DX 1.64899e-05 5.9035e-06 DU -0.000467518 0.000741316 DUDX -172.268 -82.7282 -50.6922 PRESSURE: 2872 -4393.63 -100.324 -47.7757 -100.324 -4444.77 9.08202 -47.7757 9.08202 -4003.58 GPRESSURE: 2872 -4401.41 -95.0877 -54.7486 -96.1832 -4447.32 7.96569 -50.1516 7.49996 -4009.52 ENERGY: 2872 2591.7332 3617.3057 5549.0847 9.6610 -90976.9011 2346.2055 0.0000 0.0000 0.0000 -76862.9109 0.0000 -76862.9109 -76862.9109 0.0000 -4280.6588 -4286.0825 329585.6008 -4280.6588 -4286.0825 LINE MINIMIZER REDUCING GRADIENT FROM 4470.2 TO 4.4702 PRESSURE: 2873 -4397.79 -96.3979 -51.085 -96.3979 -4446.55 7.8953 -51.085 7.8953 -4001.36 GPRESSURE: 2873 -4403.98 -92.8479 -56.5788 -93.5461 -4449.48 6.68096 -52.1609 5.93745 -4005.91 ENERGY: 2873 2590.9494 3617.7518 5549.0218 9.5568 -90979.4423 2347.0125 0.0000 0.0000 0.0000 -76865.1500 0.0000 -76865.1500 -76865.1500 0.0000 -4281.8991 -4286.4583 329585.6008 -4281.8991 -4286.4583 PRESSURE: 2874 -4403.29 -92.4098 -54.2554 -92.4098 -4449.71 6.7787 -54.2554 6.7787 -4000.17 GPRESSURE: 2874 -4406.74 -90.5282 -58.2891 -90.8431 -4451.9 5.44473 -54.0653 4.40479 -4002.25 ENERGY: 2874 2591.4991 3618.5971 5548.9823 9.4873 -90982.0976 2347.9823 0.0000 0.0000 0.0000 -76865.5496 0.0000 -76865.5496 -76865.5496 0.0000 -4284.3903 -4286.9652 329585.6008 -4284.3903 -4286.9652 PRESSURE: 2875 -4417.97 -84.445 -60.4054 -84.445 -4459.31 4.69988 -60.4054 4.69988 -4001.45 GPRESSURE: 2875 -4412.48 -85.8813 -61.5471 -85.4535 -4456.67 3.06828 -57.7642 1.40319 -3995.29 ENERGY: 2875 2596.5995 3621.4849 5548.9729 9.4563 -90987.5944 2350.4464 0.0000 0.0000 0.0000 -76860.6343 0.0000 -76860.6343 -76860.6343 0.0000 -4292.9110 -4288.1468 329585.6008 -4292.9110 -4288.1468 LINE MINIMIZER BRACKET: DX 0.000732699 0.0014654 DU -0.399617 4.91523 DUDX -1886.18 709.916 5953.66 PRESSURE: 2876 -4401.63 -93.5454 -53.3744 -93.5454 -4448.66 7.08017 -53.3744 7.08017 -4000.38 GPRESSURE: 2876 -4405.97 -91.1945 -57.8186 -91.6147 -4451.17 5.78071 -53.5369 4.82742 -4003.27 ENERGY: 2876 2591.2085 3618.3176 5548.9911 9.5034 -90981.3334 2347.6911 0.0000 0.0000 0.0000 -76865.6217 0.0000 -76865.6217 -76865.6217 0.0000 -4283.5573 -4286.8050 329585.6008 -4283.5573 -4286.8050 LINE MINIMIZER BRACKET: DX 0.000525519 0.00020718 DU -0.471772 0.072155 DUDX -1886.18 -25.5066 709.916 PRESSURE: 2877 -4401.8 -93.4331 -53.4738 -93.4331 -4448.76 7.0465 -53.4738 7.0465 -4000.37 GPRESSURE: 2877 -4406.05 -91.1293 -57.8762 -91.539 -4451.24 5.7438 -53.6012 4.78132 -4003.18 ENERGY: 2877 2591.2327 3618.3441 5548.9901 9.5016 -90981.4137 2347.7196 0.0000 0.0000 0.0000 -76865.6255 0.0000 -76865.6255 -76865.6255 0.0000 -4283.6412 -4286.8256 329585.6008 -4283.6412 -4286.8256 LINE MINIMIZER BRACKET: DX 2.0718e-05 0.000186462 DU -0.00375318 0.0759082 DUDX -25.5066 47.9512 709.916 PRESSURE: 2878 -4401.78 -93.4459 -53.4642 -93.4459 -4448.75 7.0504 -53.4642 7.0504 -4000.36 GPRESSURE: 2878 -4406.04 -91.137 -57.8711 -91.5481 -4451.23 5.7482 -53.5956 4.78648 -4003.19 ENERGY: 2878 2591.2301 3618.3414 5548.9902 9.5018 -90981.4029 2347.7166 0.0000 0.0000 0.0000 -76865.6228 0.0000 -76865.6228 -76865.6228 0.0000 -4283.6296 -4286.8207 329585.6008 -4283.6296 -4286.8207 LINE MINIMIZER BRACKET: DX 2.16811e-06 0.000186462 DU -0.00269391 0.0759082 DUDX 40.269 47.9512 709.916 PRESSURE: 2879 -4401.8 -93.4331 -53.4738 -93.4331 -4448.76 7.0465 -53.4738 7.0465 -4000.37 GPRESSURE: 2879 -4406.05 -91.1293 -57.8762 -91.539 -4451.24 5.7438 -53.6012 4.78133 -4003.18 ENERGY: 2879 2591.2327 3618.3441 5548.9901 9.5016 -90981.4137 2347.7196 0.0000 0.0000 0.0000 -76865.6255 0.0000 -76865.6255 -76865.6255 0.0000 -4283.6412 -4286.8256 329585.6008 -4283.6412 -4286.8256 LINE MINIMIZER REDUCING GRADIENT FROM 5076.12 TO 5.07612 PRESSURE: 2880 -4411.43 -92.6461 -52.8968 -92.6461 -4454.66 7.69867 -52.8968 7.69867 -4012.54 GPRESSURE: 2880 -4405.81 -92.9345 -56.6976 -93.2648 -4449.73 8.30068 -53.0812 6.94681 -4007.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2592.4927 3619.5966 5548.9189 9.4348 -90987.0118 2348.7410 0.0000 0.0000 0.0000 -76867.8279 0.0000 -76867.8279 -76867.8279 0.0000 -4292.8778 -4287.7825 329585.6008 -4292.8778 -4287.7825 PRESSURE: 2881 -4422.52 -91.879 -52.3427 -91.879 -4461.8 8.43478 -52.3427 8.43478 -4026.12 GPRESSURE: 2881 -4405.74 -94.7539 -55.555 -95.0158 -4448.18 10.9099 -52.6146 9.14646 -4012.6 ENERGY: 2881 2595.3190 3621.3789 5548.8703 9.4068 -90992.6788 2349.9494 0.0000 0.0000 0.0000 -76867.7544 0.0000 -76867.7544 -76867.7544 0.0000 -4303.4781 -4288.8406 329585.6008 -4303.4781 -4288.8406 LINE MINIMIZER BRACKET: DX 0.000665209 0.000665209 DU -2.20238 0.0734619 DUDX -5076.12 -1653.16 1799.68 PRESSURE: 2882 -4416.45 -92.2899 -52.611 -92.2899 -4457.9 8.06019 -52.611 8.06019 -4018.74 GPRESSURE: 2882 -4405.76 -93.7927 -56.1346 -94.0898 -4449.05 9.54344 -52.8295 7.99784 -4010.04 ENERGY: 2882 2593.6219 3620.3659 5548.8933 9.4169 -90989.6761 2349.2834 0.0000 0.0000 0.0000 -76868.0948 0.0000 -76868.0948 -76868.0948 0.0000 -4297.6965 -4288.2844 329585.6008 -4297.6965 -4288.2844 LINE MINIMIZER BRACKET: DX 0.000311777 0.000353432 DU -0.266893 0.340355 DUDX -1653.16 -38.705 1799.68 PRESSURE: 2883 -4417.03 -92.2381 -52.5683 -92.2381 -4458.28 8.09114 -52.5683 8.09114 -4019.47 GPRESSURE: 2883 -4405.74 -93.878 -56.0606 -94.1709 -4448.97 9.67245 -52.7914 8.10686 -4010.31 ENERGY: 2883 2593.7716 3620.4605 5548.8907 9.4154 -90989.9779 2349.3475 0.0000 0.0000 0.0000 -76868.0921 0.0000 -76868.0921 -76868.0921 0.0000 -4298.2602 -4288.3417 329585.6008 -4298.2602 -4288.3417 LINE MINIMIZER BRACKET: DX 0.000311777 3.53432e-05 DU -0.266893 0.00261654 DUDX -1653.16 -38.705 144.602 PRESSURE: 2884 -4416.55 -92.2821 -52.6043 -92.2821 -4457.96 8.06272 -52.6043 8.06272 -4018.87 GPRESSURE: 2884 -4405.76 -93.8086 -56.1226 -94.1049 -4449.04 9.56266 -52.8236 8.01393 -4010.09 ENERGY: 2884 2593.6473 3620.3820 5548.8929 9.4166 -90989.7282 2349.2943 0.0000 0.0000 0.0000 -76868.0951 0.0000 -76868.0951 -76868.0951 0.0000 -4297.7933 -4288.2945 329585.6008 -4297.7933 -4288.2945 LINE MINIMIZER BRACKET: DX 6.06703e-06 2.92762e-05 DU -0.000313225 0.00292976 DUDX -38.705 -7.24276 144.602 PRESSURE: 2885 -4416.61 -92.2735 -52.5962 -92.2735 -4458 8.06543 -52.5962 8.06543 -4018.93 GPRESSURE: 2885 -4405.77 -93.811 -56.112 -94.1067 -4449.04 9.57346 -52.8157 8.02301 -4010.11 ENERGY: 2885 2593.6596 3620.3898 5548.8927 9.4165 -90989.7587 2349.2996 0.0000 0.0000 0.0000 -76868.1006 0.0000 -76868.1006 -76868.1006 0.0000 -4297.8464 -4288.3057 329585.6008 -4297.8464 -4288.3057 LINE MINIMIZER BRACKET: DX 2.92762e-06 2.63486e-05 DU -0.00548578 0.00841554 DUDX -7.24276 7.98113 144.602 PRESSURE: 2886 -4416.6 -92.2736 -52.5958 -92.2736 -4458 8.0647 -52.5958 8.0647 -4018.92 GPRESSURE: 2886 -4405.77 -93.81 -56.1118 -94.106 -4449.04 9.57208 -52.8154 8.02177 -4010.11 ENERGY: 2886 2593.6583 3620.3891 5548.8927 9.4165 -90989.7552 2349.2991 0.0000 0.0000 0.0000 -76868.0995 0.0000 -76868.0995 -76868.0995 0.0000 -4297.8404 -4288.3040 329585.6008 -4297.8404 -4288.3040 LINE MINIMIZER BRACKET: DX 2.92762e-07 2.63486e-05 DU -0.00108384 0.00841554 DUDX 6.44073 7.98113 144.602 PRESSURE: 2887 -4416.61 -92.2735 -52.5962 -92.2735 -4458 8.06543 -52.5962 8.06543 -4018.93 GPRESSURE: 2887 -4405.77 -93.811 -56.112 -94.1067 -4449.04 9.57347 -52.8157 8.023 -4010.11 ENERGY: 2887 2593.6596 3620.3898 5548.8927 9.4165 -90989.7588 2349.2996 0.0000 0.0000 0.0000 -76868.1006 0.0000 -76868.1006 -76868.1006 0.0000 -4297.8464 -4288.3057 329585.6008 -4297.8464 -4288.3057 LINE MINIMIZER REDUCING GRADIENT FROM 4421.78 TO 4.42178 PRESSURE: 2888 -4414.7 -92.3681 -54.3236 -92.3681 -4460.77 8.74534 -54.3236 8.74534 -4014.4 GPRESSURE: 2888 -4403.61 -94.4276 -57.7983 -94.581 -4451.59 10.2202 -54.5976 8.35562 -4006.56 ENERGY: 2888 2593.5567 3620.5006 5548.8333 9.3943 -90991.2501 2349.6131 0.0000 0.0000 0.0000 -76869.3522 0.0000 -76869.3522 -76869.3522 0.0000 -4296.6250 -4287.2520 329585.6008 -4296.6250 -4287.2520 PRESSURE: 2889 -4413.23 -92.5066 -56.0129 -92.5066 -4463.97 9.38637 -56.0129 9.38637 -4010.22 GPRESSURE: 2889 -4401.61 -95.0859 -59.4573 -95.0989 -4454.27 10.8241 -56.3463 8.64094 -4003.08 ENERGY: 2889 2593.8391 3620.7375 5548.7791 9.3775 -90992.8401 2349.9659 0.0000 0.0000 0.0000 -76870.1411 0.0000 -76870.1411 -76870.1411 0.0000 -4295.8061 -4286.3197 329585.6008 -4295.8061 -4286.3197 PRESSURE: 2890 -4410.96 -92.665 -59.306 -92.665 -4471.09 10.7754 -59.306 10.7754 -4002.69 GPRESSURE: 2890 -4397.41 -96.2842 -62.7074 -96.009 -4459.52 12.1281 -59.7834 9.29113 -3996.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2595.5619 3621.5898 5548.6862 9.3596 -90995.9232 2350.7938 0.0000 0.0000 0.0000 -76869.9319 0.0000 -76869.9319 -76869.9319 0.0000 -4294.9120 -4284.3584 329585.6008 -4294.9120 -4284.3584 LINE MINIMIZER BRACKET: DX 0.000354186 0.000708372 DU -0.788957 0.209175 DUDX -2872.94 -1319.14 1804.88 PRESSURE: 2891 -4412.12 -92.5742 -57.3973 -92.5742 -4466.76 9.94476 -57.3973 9.94476 -4006.97 GPRESSURE: 2891 -4399.85 -95.579 -60.8207 -95.4761 -4456.43 11.3514 -57.7848 8.90166 -4000.21 ENERGY: 2891 2594.3562 3621.0247 5548.7386 9.3676 -90994.0831 2350.2841 0.0000 0.0000 0.0000 -76870.3118 0.0000 -76870.3118 -76870.3118 0.0000 -4295.2834 -4285.4950 329585.6008 -4295.2834 -4285.4950 LINE MINIMIZER BRACKET: DX 0.000289403 0.000418969 DU -0.170693 0.379868 DUDX -1319.14 -45.5691 1804.88 PRESSURE: 2892 -4411.98 -92.5759 -57.5905 -92.5759 -4467.17 10.0399 -57.5905 10.0399 -4006.5 GPRESSURE: 2892 -4399.6 -95.6426 -61.0122 -95.521 -4456.73 11.443 -57.9862 8.953 -3999.77 ENERGY: 2892 2594.4524 3621.0733 5548.7330 9.3665 -90994.2567 2350.3324 0.0000 0.0000 0.0000 -76870.2990 0.0000 -76870.2990 -76870.2990 0.0000 -4295.2160 -4285.3684 329585.6008 -4295.2160 -4285.3684 LINE MINIMIZER BRACKET: DX 0.000289403 4.18969e-05 DU -0.170693 0.0128464 DUDX -1319.14 -45.5691 139.145 PRESSURE: 2893 -4412.11 -92.5751 -57.4166 -92.5751 -4466.8 9.95281 -57.4166 9.95281 -4006.92 GPRESSURE: 2893 -4399.83 -95.5861 -60.8395 -95.4815 -4456.46 11.3596 -57.8051 8.90535 -4000.16 ENERGY: 2893 2594.3656 3621.0295 5548.7381 9.3675 -90994.0998 2350.2889 0.0000 0.0000 0.0000 -76870.3102 0.0000 -76870.3102 -76870.3102 0.0000 -4295.2758 -4285.4815 329585.6008 -4295.2758 -4285.4815 LINE MINIMIZER BRACKET: DX 0.000289403 4.18969e-06 DU -0.170693 0.00159435 DUDX -1319.14 -45.5691 -27.1134 PRESSURE: 2894 -4412.12 -92.5742 -57.3973 -92.5742 -4466.76 9.94476 -57.3973 9.94476 -4006.97 GPRESSURE: 2894 -4399.85 -95.579 -60.8207 -95.4761 -4456.43 11.3514 -57.7848 8.90166 -4000.21 ENERGY: 2894 2594.3562 3621.0247 5548.7386 9.3676 -90994.0831 2350.2841 0.0000 0.0000 0.0000 -76870.3118 0.0000 -76870.3118 -76870.3118 0.0000 -4295.2834 -4285.4950 329585.6008 -4295.2834 -4285.4950 LINE MINIMIZER REDUCING GRADIENT FROM 3990.26 TO 3.99026 PRESSURE: 2895 -4409 -91.9026 -57.0072 -91.9026 -4460.29 11.1906 -57.0072 11.1906 -4004.73 GPRESSURE: 2895 -4402.03 -94.8823 -60.2414 -94.4058 -4455.29 11.6863 -56.8745 9.14887 -4001.18 ENERGY: 2895 2592.9798 3620.7897 5548.6496 9.3781 -90993.9068 2350.5749 0.0000 0.0000 0.0000 -76871.5347 0.0000 -76871.5347 -76871.5347 0.0000 -4291.3404 -4286.1676 329585.6008 -4291.3404 -4286.1676 PRESSURE: 2896 -4406.18 -91.2638 -56.6441 -91.2638 -4454.18 12.4761 -56.6441 12.4761 -4002.75 GPRESSURE: 2896 -4404.26 -94.2042 -59.6959 -93.369 -4454.26 12.0534 -56.0013 9.42617 -4002.18 ENERGY: 2896 2591.9500 3620.6631 5548.5661 9.3961 -90993.7723 2350.9011 0.0000 0.0000 0.0000 -76872.2959 0.0000 -76872.2959 -76872.2959 0.0000 -4287.7045 -4286.9013 329585.6008 -4287.7045 -4286.9013 PRESSURE: 2897 -4401.31 -90.0282 -55.8277 -90.0282 -4442.61 14.9967 -55.8277 14.9967 -3999.44 GPRESSURE: 2897 -4408.75 -92.8729 -58.5317 -91.3293 -4452.11 12.7379 -54.1797 9.91526 -4004.09 ENERGY: 2897 2590.9306 3620.7349 5548.4163 9.4545 -90993.4328 2351.6633 0.0000 0.0000 0.0000 -76872.2333 0.0000 -76872.2333 -76872.2333 0.0000 -4281.1216 -4288.3170 329585.6008 -4281.1216 -4288.3170 LINE MINIMIZER BRACKET: DX 0.000367355 0.00073471 DU -0.76122 0.0626916 DUDX -2645.79 -1298.28 1406.31 PRESSURE: 2898 -4403.77 -90.6916 -56.2735 -90.6916 -4448.58 13.651 -56.2735 13.651 -4001.09 GPRESSURE: 2898 -4406.37 -93.5899 -59.1571 -92.4208 -4453.2 12.3674 -55.1528 9.65107 -4003.09 ENERGY: 2898 2591.2989 3620.6428 5548.4930 9.4198 -90993.6048 2351.2402 0.0000 0.0000 0.0000 -76872.5100 0.0000 -76872.5100 -76872.5100 0.0000 -4284.4782 -4287.5501 329585.6008 -4284.4782 -4287.5501 LINE MINIMIZER BRACKET: DX 0.0003447 0.00039001 DU -0.214102 0.276793 DUDX -1298.28 -31.1781 1406.31 PRESSURE: 2899 -4403.53 -90.625 -56.2347 -90.625 -4447.97 13.7975 -56.2347 13.7975 -4000.93 GPRESSURE: 2899 -4406.62 -93.5188 -59.0993 -92.3113 -4453.09 12.4159 -55.061 9.69007 -4003.2 ENERGY: 2899 2591.2445 3620.6465 5548.4850 9.4228 -90993.5980 2351.2806 0.0000 0.0000 0.0000 -76872.5185 0.0000 -76872.5185 -76872.5185 0.0000 -4284.1418 -4287.6382 329585.6008 -4284.1418 -4287.6382 LINE MINIMIZER BRACKET: DX 3.9001e-05 0.000351009 DU -0.00842525 0.285218 DUDX -31.1781 112.344 1406.31 PRESSURE: 2900 -4403.57 -90.6348 -56.2404 -90.6348 -4448.06 13.7712 -56.2404 13.7712 -4000.96 GPRESSURE: 2900 -4406.58 -93.5296 -59.108 -92.3284 -4453.1 12.4062 -55.0757 9.68233 -4003.18 TIMING: 2900 CPU: 29.8999, 0.010167/step Wall: 29.8999, 0.010167/step, 0.00310659 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 2591.2535 3620.6458 5548.4864 9.4223 -90993.5986 2351.2737 0.0000 0.0000 0.0000 -76872.5169 0.0000 -76872.5169 -76872.5169 0.0000 -4284.1984 -4287.6222 329585.6008 -4284.1984 -4287.6222 LINE MINIMIZER BRACKET: DX 6.67164e-06 0.000351009 DU -0.00161657 0.285218 DUDX 87.8062 112.344 1406.31 PRESSURE: 2901 -4403.53 -90.625 -56.2347 -90.625 -4447.97 13.7975 -56.2347 13.7975 -4000.93 GPRESSURE: 2901 -4406.62 -93.5188 -59.0993 -92.3113 -4453.09 12.4159 -55.061 9.69007 -4003.2 ENERGY: 2901 2591.2445 3620.6465 5548.4850 9.4228 -90993.5980 2351.2806 0.0000 0.0000 0.0000 -76872.5185 0.0000 -76872.5185 -76872.5185 0.0000 -4284.1418 -4287.6382 329585.6008 -4284.1418 -4287.6382 LINE MINIMIZER REDUCING GRADIENT FROM 4472.03 TO 4.47203 PRESSURE: 2902 -4399.94 -91.1126 -55.2603 -91.1126 -4445.14 12.9566 -55.2603 12.9566 -4001.37 GPRESSURE: 2902 -4406.34 -93.4066 -57.9818 -92.3195 -4453.25 11.9474 -53.9996 9.1207 -4004.87 ENERGY: 2902 2590.5858 3620.3720 5548.3965 9.4533 -90994.0483 2351.4832 0.0000 0.0000 0.0000 -76873.7574 0.0000 -76873.7574 -76873.7574 0.0000 -4282.1497 -4288.1546 329585.6008 -4282.1497 -4288.1546 PRESSURE: 2903 -4396.7 -91.5481 -54.2905 -91.5481 -4442.71 12.095 -54.2905 12.095 -4002.13 GPRESSURE: 2903 -4406.13 -93.2394 -56.877 -92.2726 -4453.51 11.4564 -52.9566 8.52797 -4006.57 ENERGY: 2903 2590.2285 3620.2036 5548.3135 9.4920 -90994.5533 2351.7260 0.0000 0.0000 0.0000 -76874.5897 0.0000 -76874.5897 -76874.5897 0.0000 -4280.5116 -4288.7360 329585.6008 -4280.5116 -4288.7360 PRESSURE: 2904 -4391.11 -92.5028 -52.2757 -92.5028 -4438.49 10.568 -52.2757 10.568 -4004.5 GPRESSURE: 2904 -4405.7 -92.9788 -54.62 -92.2659 -4453.79 10.6585 -50.8213 7.51387 -4010.02 ENERGY: 2904 2590.4183 3620.1850 5548.1643 9.5938 -90995.5047 2352.3353 0.0000 0.0000 0.0000 -76874.8080 0.0000 -76874.8080 -76874.8080 0.0000 -4278.0355 -4289.8368 329585.6008 -4278.0355 -4289.8368 PRESSURE: 2905 -4383.72 -94.241 -47.9914 -94.241 -4433.75 7.48485 -47.9914 7.48485 -4012.88 GPRESSURE: 2905 -4405.1 -92.2478 -49.9523 -92.0868 -4454.46 9.01198 -46.4182 5.39281 -4017.22 ENERGY: 2905 2594.4259 3621.4199 5547.9329 9.8947 -90997.6103 2354.0765 0.0000 0.0000 0.0000 -76869.8603 0.0000 -76869.8603 -76869.8603 0.0000 -4276.7808 -4292.2623 329585.6008 -4276.7808 -4292.2623 LINE MINIMIZER BRACKET: DX 0.000669677 0.00133935 DU -0.218237 4.94768 DUDX -1756.76 973.706 6498.41 PRESSURE: 2906 -4393.02 -92.1378 -53.0082 -92.1378 -4439.98 11.1389 -53.0082 11.1389 -4003.44 GPRESSURE: 2906 -4405.8 -93.0693 -55.4403 -92.2605 -4453.73 10.9573 -51.5936 7.89387 -4008.69 ENERGY: 2906 2590.2059 3620.1423 5548.2176 9.5518 -90995.1353 2352.0874 0.0000 0.0000 0.0000 -76874.9304 0.0000 -76874.9304 -76874.9304 0.0000 -4278.8124 -4289.4095 329585.6008 -4278.8124 -4289.4095 LINE MINIMIZER BRACKET: DX 0.000418802 0.000250875 DU -0.340629 0.122392 DUDX -1756.76 -51.2404 973.706 PRESSURE: 2907 -4392.79 -92.1856 -52.9298 -92.1856 -4439.81 11.0716 -52.9298 11.0716 -4003.54 GPRESSURE: 2907 -4405.77 -93.0724 -55.3538 -92.2724 -4453.73 10.9177 -51.5103 7.84501 -4008.82 ENERGY: 2907 2590.2195 3620.1439 5548.2121 9.5558 -90995.1610 2352.1111 0.0000 0.0000 0.0000 -76874.9186 0.0000 -76874.9186 -76874.9186 0.0000 -4278.7143 -4289.4387 329585.6008 -4278.7143 -4289.4387 LINE MINIMIZER BRACKET: DX 0.000418802 2.50875e-05 DU -0.340629 0.011708 DUDX -1756.76 -51.2404 51.1585 PRESSURE: 2908 -4393 -92.1407 -52.9998 -92.1407 -4439.96 11.133 -52.9998 11.133 -4003.45 GPRESSURE: 2908 -4405.8 -93.0677 -55.431 -92.2599 -4453.74 10.9542 -51.5849 7.88974 -4008.7 ENERGY: 2908 2590.2072 3620.1424 5548.2170 9.5522 -90995.1387 2352.0897 0.0000 0.0000 0.0000 -76874.9302 0.0000 -76874.9302 -76874.9302 0.0000 -4278.8035 -4289.4135 329585.6008 -4278.8035 -4289.4135 LINE MINIMIZER BRACKET: DX 0.000418802 2.50875e-06 DU -0.340629 0.000182279 DUDX -1756.76 -51.2404 -41.0049 PRESSURE: 2909 -4393.02 -92.1378 -53.0082 -92.1378 -4439.98 11.1389 -53.0082 11.1389 -4003.44 GPRESSURE: 2909 -4405.8 -93.0693 -55.4403 -92.2605 -4453.73 10.9573 -51.5936 7.89386 -4008.69 ENERGY: 2909 2590.2059 3620.1423 5548.2176 9.5518 -90995.1353 2352.0874 0.0000 0.0000 0.0000 -76874.9303 0.0000 -76874.9303 -76874.9303 0.0000 -4278.8124 -4289.4095 329585.6008 -4278.8124 -4289.4095 LINE MINIMIZER REDUCING GRADIENT FROM 3961.87 TO 3.96187 PRESSURE: 2910 -4399.96 -93.7403 -54.5293 -93.7403 -4450.75 9.90334 -54.5293 9.90334 -4005.26 GPRESSURE: 2910 -4405.26 -93.3645 -58.2832 -93.3891 -4454.18 12.5077 -55.0027 8.98958 -4003.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2592.7005 3620.1894 5548.1050 9.5770 -90999.9039 2352.3787 0.0000 0.0000 0.0000 -76876.9533 0.0000 -76876.9533 -76876.9533 0.0000 -4285.3232 -4287.7811 329585.6008 -4285.3232 -4287.7811 PRESSURE: 2911 -4407.83 -95.2974 -55.9561 -95.2974 -4462.69 8.62723 -55.9561 8.62723 -4008.03 GPRESSURE: 2911 -4404.6 -93.593 -61.062 -94.4641 -4454.72 14.0013 -58.3594 10.0135 -3999.09 ENERGY: 2911 2596.3480 3620.6630 5548.0130 9.6252 -91004.6461 2352.8076 0.0000 0.0000 0.0000 -76877.1893 0.0000 -76877.1893 -76877.1893 0.0000 -4292.8462 -4286.1377 329585.6008 -4292.8462 -4286.1377 PRESSURE: 2912 -4426.79 -98.2843 -58.7448 -98.2843 -4489.78 6.30441 -58.7448 6.30441 -4016.54 GPRESSURE: 2912 -4403.45 -93.8669 -66.6214 -96.4411 -4455.85 17.1972 -65.1279 12.237 -3989.44 ENERGY: 2912 2607.1146 3622.8892 5547.8903 9.7894 -91014.1508 2354.0963 0.0000 0.0000 0.0000 -76872.3710 0.0000 -76872.3710 -76872.3710 0.0000 -4311.0377 -4282.9126 329585.6008 -4311.0377 -4282.9126 LINE MINIMIZER BRACKET: DX 0.000717486 0.00143497 DU -0.23607 4.81832 DUDX -1536.49 899.646 5815.95 PRESSURE: 2913 -4404.85 -94.7018 -55.4284 -94.7018 -4458.19 9.08099 -55.4284 9.08099 -4006.95 GPRESSURE: 2913 -4404.86 -93.4875 -60.0362 -94.0453 -4454.52 13.442 -57.1219 9.62885 -4000.91 ENERGY: 2913 2594.8788 3620.4401 5548.0443 9.6049 -91002.9302 2352.6343 0.0000 0.0000 0.0000 -76877.3277 0.0000 -76877.3277 -76877.3277 0.0000 -4289.9947 -4286.7623 329585.6008 -4289.9947 -4286.7623 LINE MINIMIZER BRACKET: DX 0.00045481 0.000262676 DU -0.374465 0.138395 DUDX -1536.49 6.31268 899.646 PRESSURE: 2914 -4404.36 -94.6296 -55.3466 -94.6296 -4457.42 9.16098 -55.3466 9.16098 -4006.75 GPRESSURE: 2914 -4404.92 -93.4985 -59.8676 -94.003 -4454.48 13.3475 -56.917 9.56326 -4001.2 ENERGY: 2914 2594.6401 3620.4073 5548.0500 9.6017 -91002.6301 2352.6063 0.0000 0.0000 0.0000 -76877.3247 0.0000 -76877.3247 -76877.3247 0.0000 -4289.5117 -4286.8676 329585.6008 -4289.5117 -4286.8676 LINE MINIMIZER BRACKET: DX 4.5481e-05 0.000262676 DU -0.00301896 0.138395 DUDX -148.166 6.31268 899.646 PRESSURE: 2915 -4404.8 -94.6942 -55.423 -94.6942 -4458.11 9.09087 -55.423 9.09087 -4006.92 GPRESSURE: 2915 -4404.86 -93.4886 -60.0224 -94.0407 -4454.51 13.4341 -57.1042 9.62458 -4000.93 ENERGY: 2915 2594.8547 3620.4368 5548.0449 9.6046 -91002.8973 2352.6315 0.0000 0.0000 0.0000 -76877.3249 0.0000 -76877.3249 -76877.3249 0.0000 -4289.9429 -4286.7697 329585.6008 -4289.9429 -4286.7697 LINE MINIMIZER BRACKET: DX 4.5481e-06 0.000262676 DU -0.00287578 0.138395 DUDX -9.13694 6.31268 899.646 PRESSURE: 2916 -4404.84 -94.7001 -55.4269 -94.7001 -4458.18 9.0795 -55.4269 9.0795 -4006.95 GPRESSURE: 2916 -4404.86 -93.4866 -60.0338 -94.0438 -4454.52 13.4387 -57.1191 9.62592 -4000.91 ENERGY: 2916 2594.8763 3620.4398 5548.0443 9.6049 -91002.9285 2352.6341 0.0000 0.0000 0.0000 -76877.3290 0.0000 -76877.3290 -76877.3290 0.0000 -4289.9914 -4286.7649 329585.6008 -4289.9914 -4286.7649 LINE MINIMIZER BRACKET: DX 4.09329e-06 4.5481e-07 DU -0.00418357 0.00130779 DUDX -9.13694 4.76871 6.31268 PRESSURE: 2917 -4404.84 -94.6992 -55.4265 -94.6992 -4458.18 9.08015 -55.4265 9.08015 -4006.94 GPRESSURE: 2917 -4404.86 -93.4865 -60.0327 -94.0432 -4454.52 13.4378 -57.1177 9.62527 -4000.91 ENERGY: 2917 2594.8742 3620.4395 5548.0444 9.6048 -91002.9256 2352.6338 0.0000 0.0000 0.0000 -76877.3289 0.0000 -76877.3289 -76877.3289 0.0000 -4289.9869 -4286.7656 329585.6008 -4289.9869 -4286.7656 LINE MINIMIZER BRACKET: DX 4.09329e-07 4.5481e-07 DU -0.000137717 0.00130779 DUDX 3.37758 4.76871 6.31268 PRESSURE: 2918 -4404.84 -94.7001 -55.4269 -94.7001 -4458.18 9.0795 -55.4269 9.0795 -4006.95 GPRESSURE: 2918 -4404.86 -93.4866 -60.0338 -94.0438 -4454.52 13.4387 -57.1191 9.62592 -4000.91 ENERGY: 2918 2594.8763 3620.4398 5548.0443 9.6049 -91002.9284 2352.6341 0.0000 0.0000 0.0000 -76877.3290 0.0000 -76877.3290 -76877.3290 0.0000 -4289.9914 -4286.7649 329585.6008 -4289.9914 -4286.7649 LINE MINIMIZER REDUCING GRADIENT FROM 4007.09 TO 4.00709 PRESSURE: 2919 -4408.57 -90.857 -52.6501 -90.857 -4458.87 8.92888 -52.6501 8.92888 -4019.51 GPRESSURE: 2919 -4404.38 -88.9069 -58.4176 -89.7856 -4450.1 13.032 -55.5183 9.11051 -4008.55 ENERGY: 2919 2595.2028 3620.1587 5548.0020 9.5988 -91005.0931 2353.0429 0.0000 0.0000 0.0000 -76879.0880 0.0000 -76879.0880 -76879.0880 0.0000 -4295.6501 -4287.6745 329585.6008 -4295.6501 -4287.6745 PRESSURE: 2920 -4413.45 -87.0215 -49.7718 -87.0215 -4460.78 8.82418 -49.7718 8.82418 -4033.12 GPRESSURE: 2920 -4404.03 -84.3174 -56.7345 -85.5158 -4445.82 12.6544 -53.8574 8.61782 -4016.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2596.9305 3620.3283 5547.9811 9.6127 -91007.2914 2353.5852 0.0000 0.0000 0.0000 -76878.8536 0.0000 -76878.8536 -76878.8536 0.0000 -4302.4507 -4288.6942 329585.6008 -4302.4507 -4288.6942 LINE MINIMIZER BRACKET: DX 0.000695581 0.000695581 DU -1.75896 0.234387 DUDX -4007.09 -1124.08 1769.59 PRESSURE: 2921 -4410.3 -89.3777 -51.5601 -89.3777 -4459.46 8.87713 -51.5601 8.87713 -4024.57 GPRESSURE: 2921 -4404.22 -87.1375 -57.7833 -88.1421 -4448.43 12.8762 -54.893 8.91253 -4011.44 ENERGY: 2921 2595.7014 3620.1706 5547.9914 9.6018 -91005.9143 2353.2355 0.0000 0.0000 0.0000 -76879.2136 0.0000 -76879.2136 -76879.2136 0.0000 -4298.1071 -4288.0301 329585.6008 -4298.1071 -4288.0301 LINE MINIMIZER BRACKET: DX 0.000267579 0.000428003 DU -0.125626 0.360013 DUDX -1124.08 -12.3717 1769.59 PRESSURE: 2922 -4410.58 -89.1408 -51.3771 -89.1408 -4459.58 8.8761 -51.3771 8.8761 -4025.38 GPRESSURE: 2922 -4404.18 -86.8546 -57.6745 -87.8786 -4448.18 12.8584 -54.7861 8.88744 -4011.9 ENERGY: 2922 2595.8004 3620.1787 5547.9900 9.6025 -91006.0453 2353.2682 0.0000 0.0000 0.0000 -76879.2054 0.0000 -76879.2054 -76879.2054 0.0000 -4298.5147 -4288.0871 329585.6008 -4298.5147 -4288.0871 LINE MINIMIZER BRACKET: DX 0.000267579 4.28003e-05 DU -0.125626 0.00819433 DUDX -1124.08 -12.3717 165.539 PRESSURE: 2923 -4410.32 -89.3524 -51.5432 -89.3524 -4459.46 8.88 -51.5432 8.88 -4024.64 GPRESSURE: 2923 -4404.21 -87.1073 -57.773 -88.1143 -4448.4 12.8775 -54.8836 8.91313 -4011.48 ENERGY: 2923 2595.7111 3620.1714 5547.9913 9.6018 -91005.9194 2353.2388 0.0000 0.0000 0.0000 -76879.2051 0.0000 -76879.2051 -76879.2051 0.0000 -4298.1382 -4288.0264 329585.6008 -4298.1382 -4288.0264 LINE MINIMIZER BRACKET: DX 0.000267579 4.28003e-06 DU -0.125626 0.00854268 DUDX -1124.08 -12.3717 5.4075 PRESSURE: 2924 -4410.3 -89.376 -51.5592 -89.376 -4459.46 8.87892 -51.5592 8.87892 -4024.57 GPRESSURE: 2924 -4404.22 -87.1353 -57.7831 -88.1402 -4448.43 12.8776 -54.8929 8.91405 -4011.45 ENERGY: 2924 2595.7024 3620.1707 5547.9914 9.6018 -91005.9144 2353.2358 0.0000 0.0000 0.0000 -76879.2123 0.0000 -76879.2123 -76879.2123 0.0000 -4298.1097 -4288.0294 329585.6008 -4298.1097 -4288.0294 LINE MINIMIZER BRACKET: DX 0.000267579 4.28003e-07 DU -0.125626 0.00127598 DUDX -1124.08 -12.3717 -10.5937 PRESSURE: 2925 -4410.3 -89.3777 -51.5601 -89.3777 -4459.46 8.87713 -51.5601 8.87713 -4024.57 GPRESSURE: 2925 -4404.22 -87.1375 -57.7833 -88.1421 -4448.43 12.8762 -54.893 8.91253 -4011.44 ENERGY: 2925 2595.7014 3620.1706 5547.9914 9.6018 -91005.9143 2353.2355 0.0000 0.0000 0.0000 -76879.2136 0.0000 -76879.2136 -76879.2136 0.0000 -4298.1071 -4288.0301 329585.6008 -4298.1071 -4288.0301 LINE MINIMIZER REDUCING GRADIENT FROM 3938.67 TO 3.93867 PRESSURE: 2926 -4407.74 -90.3091 -51.619 -90.3091 -4456.72 10.0173 -51.619 10.0173 -4020.75 GPRESSURE: 2926 -4404.5 -87.4236 -57.2979 -88.8675 -4449.97 13.3516 -54.8585 9.34998 -4011.97 ENERGY: 2926 2594.4626 3619.4766 5547.9906 9.5502 -91005.0765 2353.2340 0.0000 0.0000 0.0000 -76880.3625 0.0000 -76880.3625 -76880.3625 0.0000 -4295.0715 -4288.8142 329585.6008 -4295.0715 -4288.8142 PRESSURE: 2927 -4405.51 -91.2075 -51.6675 -91.2075 -4454.21 11.1546 -51.6675 11.1546 -4017.31 GPRESSURE: 2927 -4404.85 -87.6766 -56.8071 -89.5596 -4451.47 13.8175 -54.8137 9.78487 -4012.62 ENERGY: 2927 2593.5102 3618.8857 5547.9944 9.5053 -91004.2721 2353.2637 0.0000 0.0000 0.0000 -76881.1128 0.0000 -76881.1128 -76881.1128 0.0000 -4292.3404 -4289.6462 329585.6008 -4292.3404 -4289.6462 PRESSURE: 2928 -4401.77 -93.0545 -51.7888 -93.0545 -4450.09 13.4382 -51.7888 13.4382 -4010.96 GPRESSURE: 2928 -4405.49 -88.2211 -55.8557 -90.9887 -4454.58 14.7604 -54.7651 10.6441 -4013.73 ENERGY: 2928 2592.4653 3618.0131 5548.0158 9.4352 -91002.6056 2353.4180 0.0000 0.0000 0.0000 -76881.2582 0.0000 -76881.2582 -76881.2582 0.0000 -4287.6050 -4291.2632 329585.6008 -4287.6050 -4291.2632 PRESSURE: 2929 -4397.35 -96.6469 -52.1531 -96.6469 -4445.27 18.2204 -52.1531 18.2204 -4001.42 GPRESSURE: 2929 -4406.68 -89.1971 -54.0958 -93.7547 -4461.03 16.8016 -54.8112 12.5158 -4016.16 ENERGY: 2929 2593.8207 3617.5059 5548.1141 9.3735 -90999.3075 2354.1165 0.0000 0.0000 0.0000 -76876.3768 0.0000 -76876.3768 -76876.3768 0.0000 -4281.3471 -4294.6230 329585.6008 -4281.3471 -4294.6230 LINE MINIMIZER BRACKET: DX 0.000693374 0.00138675 DU -0.145333 4.88131 DUDX -1469.86 1004.19 5978.67 PRESSURE: 2930 -4403.2 -92.3094 -51.732 -92.3094 -4451.63 12.4928 -51.732 12.4928 -4013.46 GPRESSURE: 2930 -4405.23 -88.0133 -56.2415 -90.4171 -4453.26 14.3703 -54.7793 10.292 -4013.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2592.7584 3618.3241 5548.0047 9.4610 -91003.2934 2353.3387 0.0000 0.0000 0.0000 -76881.4064 0.0000 -76881.4064 -76881.4064 0.0000 -4289.4334 -4290.5878 329585.6008 -4289.4334 -4290.5878 LINE MINIMIZER BRACKET: DX 0.000406555 0.00028682 DU -0.293612 0.148279 DUDX -1469.86 -20.1353 1004.19 PRESSURE: 2931 -4403.06 -92.3899 -51.7335 -92.3899 -4451.46 12.5813 -51.7335 12.5813 -4013.19 GPRESSURE: 2931 -4405.26 -88.0412 -56.1988 -90.4805 -4453.39 14.4031 -54.773 10.3211 -4013.3 ENERGY: 2931 2592.7203 3618.2898 5548.0057 9.4582 -91003.2207 2353.3457 0.0000 0.0000 0.0000 -76881.4010 0.0000 -76881.4010 -76881.4010 0.0000 -4289.2379 -4290.6511 329585.6008 -4289.2379 -4290.6511 LINE MINIMIZER BRACKET: DX 0.000406555 2.8682e-05 DU -0.293612 0.0053967 DUDX -1469.86 -20.1353 82.2229 PRESSURE: 2932 -4403.2 -92.3162 -51.73 -92.3162 -4451.62 12.504 -51.73 12.504 -4013.44 GPRESSURE: 2932 -4405.24 -88.015 -56.2352 -90.422 -4453.28 14.3761 -54.7766 10.2973 -4013.27 ENERGY: 2932 2592.7545 3618.3206 5548.0048 9.4607 -91003.2892 2353.3394 0.0000 0.0000 0.0000 -76881.4091 0.0000 -76881.4091 -76881.4091 0.0000 -4289.4174 -4290.5978 329585.6008 -4289.4174 -4290.5978 LINE MINIMIZER BRACKET: DX 2.8682e-06 2.58138e-05 DU -0.00269258 0.00808928 DUDX -20.1353 -9.90653 82.2229 PRESSURE: 2933 -4403.19 -92.3293 -51.7329 -92.3293 -4451.6 12.5118 -51.7329 12.5118 -4013.41 GPRESSURE: 2933 -4405.25 -88.0233 -56.234 -90.4337 -4453.29 14.3789 -54.7789 10.3002 -4013.27 ENERGY: 2933 2592.7510 3618.3175 5548.0049 9.4605 -91003.2835 2353.3400 0.0000 0.0000 0.0000 -76881.4095 0.0000 -76881.4095 -76881.4095 0.0000 -4289.4008 -4290.6047 329585.6008 -4289.4008 -4290.6047 LINE MINIMIZER BRACKET: DX 2.58138e-06 2.32324e-05 DU -0.000408025 0.0084973 DUDX -9.90653 -0.662122 82.2229 LINE MINIMIZER REDUCING GRADIENT FROM 3744.65 TO 3.74465 PRESSURE: 2934 -4403.46 -93.9301 -52.0764 -93.9301 -4447.76 12.7113 -52.0764 12.7113 -4004.56 GPRESSURE: 2934 -4407.12 -89.3385 -55.1158 -92.4411 -4452.99 16.0811 -55.7802 12.1351 -4009.4 ENERGY: 2934 2591.8898 3617.5479 5548.0062 9.3736 -91003.1455 2353.0945 0.0000 0.0000 0.0000 -76883.2335 0.0000 -76883.2335 -76883.2335 0.0000 -4285.2600 -4289.8367 329585.6008 -4285.2600 -4289.8367 PRESSURE: 2935 -4404.6 -95.5452 -52.3788 -95.5452 -4444.97 12.9793 -52.3788 12.9793 -3996.76 GPRESSURE: 2935 -4408.9 -90.6582 -53.9608 -94.4524 -4452.75 17.804 -56.7591 13.9963 -4005.64 ENERGY: 2935 2592.0847 3617.1424 5548.0272 9.3148 -91003.0035 2352.9656 0.0000 0.0000 0.0000 -76883.4687 0.0000 -76883.4687 -76883.4687 0.0000 -4282.1094 -4289.0951 329585.6008 -4282.1094 -4289.0951 PRESSURE: 2936 -4410.01 -98.9184 -53.0808 -98.9184 -4442.69 13.6159 -53.0808 13.6159 -3984.13 GPRESSURE: 2936 -4412.77 -93.4223 -51.7946 -98.6008 -4452.54 21.23 -58.8294 17.6695 -3998.26 ENERGY: 2936 2595.6474 3617.4250 5548.1279 9.2821 -91002.8541 2353.0684 0.0000 0.0000 0.0000 -76879.3033 0.0000 -76879.3033 -76879.3033 0.0000 -4278.9431 -4287.8562 329585.6008 -4278.9431 -4287.8562 LINE MINIMIZER BRACKET: DX 0.000699222 0.00139844 DU -0.235205 4.16541 DUDX -1516.2 717.152 5204.61 PRESSURE: 2937 -4404.1 -94.9897 -52.3229 -94.9897 -4445.81 12.8815 -52.3229 12.8815 -3999.31 GPRESSURE: 2937 -4408.28 -90.2037 -54.4034 -93.7631 -4452.83 17.2157 -56.473 13.3597 -4006.92 ENERGY: 2937 2591.8998 3617.2395 5548.0179 9.3317 -91003.0533 2352.9962 0.0000 0.0000 0.0000 -76883.5683 0.0000 -76883.5683 -76883.5683 0.0000 -4283.0719 -4289.3452 329585.6008 -4283.0719 -4289.3452 LINE MINIMIZER BRACKET: DX 0.000461238 0.000237984 DU -0.334734 0.0995284 DUDX -1516.2 -43.5815 717.152 PRESSURE: 2938 -4404.18 -95.049 -52.3265 -95.049 -4445.72 12.8934 -52.3265 12.8934 -3999.07 GPRESSURE: 2938 -4408.38 -90.2538 -54.3574 -93.8357 -4452.82 17.277 -56.4993 13.4267 -4006.81 ENERGY: 2938 2591.9127 3617.2279 5548.0187 9.3298 -91003.0651 2352.9925 0.0000 0.0000 0.0000 -76883.5834 0.0000 -76883.5834 -76883.5834 0.0000 -4282.9902 -4289.3395 329585.6008 -4282.9902 -4289.3395 LINE MINIMIZER BRACKET: DX 2.37984e-05 0.000214186 DU -0.0151322 0.114661 DUDX -43.5815 32.5139 717.152 PRESSURE: 2939 -4404.17 -95.0462 -52.3282 -95.0462 -4445.73 12.8956 -52.3282 12.8956 -3999.09 GPRESSURE: 2939 -4408.38 -90.2518 -54.364 -93.8315 -4452.82 17.2739 -56.4987 13.4234 -4006.82 ENERGY: 2939 2591.9114 3617.2291 5548.0186 9.3300 -91003.0638 2352.9929 0.0000 0.0000 0.0000 -76883.5818 0.0000 -76883.5818 -76883.5818 0.0000 -4282.9981 -4289.3398 329585.6008 -4282.9981 -4289.3398 LINE MINIMIZER BRACKET: DX 2.37984e-06 0.000214186 DU -0.00164309 0.114661 DUDX 24.9017 32.5139 717.152 PRESSURE: 2940 -4404.18 -95.049 -52.3265 -95.049 -4445.72 12.8934 -52.3265 12.8934 -3999.07 GPRESSURE: 2940 -4408.38 -90.2538 -54.3574 -93.8357 -4452.82 17.277 -56.4993 13.4267 -4006.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2591.9127 3617.2279 5548.0187 9.3298 -91003.0652 2352.9925 0.0000 0.0000 0.0000 -76883.5834 0.0000 -76883.5834 -76883.5834 0.0000 -4282.9902 -4289.3395 329585.6008 -4282.9902 -4289.3395 LINE MINIMIZER REDUCING GRADIENT FROM 4023.33 TO 4.02333 PRESSURE: 2941 -4410.07 -91.3618 -53.3075 -91.3618 -4455.69 8.19808 -53.3075 8.19808 -4011.83 GPRESSURE: 2941 -4407.19 -88.0073 -54.3682 -91.5433 -4454.85 13.8006 -57.4069 10.3028 -4011 ENERGY: 2941 2593.2274 3617.6205 5548.0142 9.3585 -91006.4256 2352.8741 0.0000 0.0000 0.0000 -76885.3310 0.0000 -76885.3310 -76885.3310 0.0000 -4292.5318 -4291.0151 329585.6008 -4292.5318 -4291.0151 PRESSURE: 2942 -4416.97 -87.7704 -54.2518 -87.7704 -4466.79 3.54273 -54.2518 3.54273 -4025.55 GPRESSURE: 2942 -4405.99 -85.85 -54.359 -89.3311 -4456.94 10.3198 -58.2935 7.16534 -4015.16 ENERGY: 2942 2595.8001 3618.4555 5548.0277 9.4021 -91009.7610 2352.8870 0.0000 0.0000 0.0000 -76885.1887 0.0000 -76885.1887 -76885.1887 0.0000 -4303.1041 -4292.6975 329585.6008 -4303.1041 -4292.6975 LINE MINIMIZER BRACKET: DX 0.00066202 0.00066202 DU -1.74754 0.142293 DUDX -4023.33 -1264.15 1501.77 PRESSURE: 2943 -4412.9 -89.8348 -53.7373 -89.8348 -4460.33 6.17319 -53.7373 6.17319 -4017.59 GPRESSURE: 2943 -4406.68 -87.097 -54.3878 -90.6058 -4455.77 12.2843 -57.8103 8.93385 -4012.8 ENERGY: 2943 2594.1728 3617.9232 5548.0178 9.3753 -91007.8673 2352.8633 0.0000 0.0000 0.0000 -76885.5149 0.0000 -76885.5149 -76885.5149 0.0000 -4296.9394 -4291.7487 329585.6008 -4296.9394 -4291.7487 LINE MINIMIZER BRACKET: DX 0.000282909 0.000379112 DU -0.183919 0.326212 DUDX -1264.15 -83.0509 1501.77 PRESSURE: 2944 -4413.32 -89.6348 -53.7853 -89.6348 -4460.97 5.91147 -53.7853 5.91147 -4018.39 GPRESSURE: 2944 -4406.64 -86.9779 -54.3811 -90.4845 -4455.89 12.09 -57.8558 8.76067 -4013.05 ENERGY: 2944 2594.3170 3617.9699 5548.0185 9.3778 -91008.0713 2352.8637 0.0000 0.0000 0.0000 -76885.5245 0.0000 -76885.5245 -76885.5245 0.0000 -4297.5574 -4291.8605 329585.6008 -4297.5574 -4291.8605 LINE MINIMIZER BRACKET: DX 3.79112e-05 0.000341201 DU -0.00959384 0.335806 DUDX -83.0509 75.3608 1501.77 PRESSURE: 2945 -4413.27 -89.6612 -53.7765 -89.6612 -4460.9 5.94166 -53.7765 5.94166 -4018.3 GPRESSURE: 2945 -4406.65 -86.995 -54.3782 -90.5018 -4455.88 12.1126 -57.8471 8.78075 -4013.02 ENERGY: 2945 2594.3002 3617.9644 5548.0184 9.3775 -91008.0505 2352.8637 0.0000 0.0000 0.0000 -76885.5264 0.0000 -76885.5264 -76885.5264 0.0000 -4297.4894 -4291.8509 329585.6008 -4297.4894 -4291.8509 LINE MINIMIZER BRACKET: DX 3.35616e-05 4.34962e-06 DU -0.0114604 0.00186658 DUDX -83.0509 57.1782 75.3608 PRESSURE: 2946 -4413.24 -89.6791 -53.772 -89.6791 -4460.84 5.96379 -53.772 5.96379 -4018.23 GPRESSURE: 2946 -4406.65 -87.0059 -54.3791 -90.5129 -4455.87 12.1286 -57.8428 8.79534 -4013 ENERGY: 2946 2594.2873 3617.9603 5548.0183 9.3773 -91008.0338 2352.8636 0.0000 0.0000 0.0000 -76885.5270 0.0000 -76885.5270 -76885.5270 0.0000 -4297.4361 -4291.8425 329585.6008 -4297.4361 -4291.8425 LINE MINIMIZER BRACKET: DX 3.02054e-05 3.35616e-06 DU -0.0121073 0.000646849 DUDX -83.0509 43.1443 57.1782 PRESSURE: 2947 -4413.2 -89.6976 -53.7677 -89.6976 -4460.79 5.98326 -53.7677 5.98326 -4018.16 GPRESSURE: 2947 -4406.65 -87.0182 -54.3793 -90.5253 -4455.86 12.1429 -57.8386 8.8073 -4012.98 ENERGY: 2947 2594.2758 3617.9565 5548.0183 9.3771 -91008.0152 2352.8636 0.0000 0.0000 0.0000 -76885.5241 0.0000 -76885.5241 -76885.5241 0.0000 -4297.3842 -4291.8310 329585.6008 -4297.3842 -4291.8310 LINE MINIMIZER BRACKET: DX 3.02054e-06 3.35616e-06 DU -0.00295196 0.000646849 DUDX 30.5318 43.1443 57.1782 PRESSURE: 2948 -4413.24 -89.6791 -53.772 -89.6791 -4460.84 5.96379 -53.772 5.96379 -4018.23 GPRESSURE: 2948 -4406.65 -87.0059 -54.3791 -90.5129 -4455.87 12.1286 -57.8428 8.79534 -4013 ENERGY: 2948 2594.2873 3617.9603 5548.0183 9.3773 -91008.0338 2352.8636 0.0000 0.0000 0.0000 -76885.5270 0.0000 -76885.5270 -76885.5270 0.0000 -4297.4361 -4291.8425 329585.6008 -4297.4361 -4291.8425 LINE MINIMIZER REDUCING GRADIENT FROM 4262.05 TO 4.26205 PRESSURE: 2949 -4415.7 -89.7045 -54.7147 -89.7045 -4462.57 5.97965 -54.7147 5.97965 -4017.8 GPRESSURE: 2949 -4407 -87.4831 -54.8912 -91.2036 -4455.12 11.7976 -58.0718 8.5686 -4010 ENERGY: 2949 2594.7361 3618.0889 5547.9785 9.4111 -91009.4942 2352.6591 0.0000 0.0000 0.0000 -76886.6205 0.0000 -76886.6205 -76886.6205 0.0000 -4298.6904 -4290.7037 329585.6008 -4298.6904 -4290.7037 PRESSURE: 2950 -4418.52 -89.6798 -55.6611 -89.6798 -4464.69 5.97849 -55.6611 5.97849 -4017.75 GPRESSURE: 2950 -4407.43 -87.9146 -55.4108 -91.8441 -4454.49 11.4316 -58.3104 8.3133 -4007.1 TIMING: 2950 CPU: 30.4062, 0.0101256/step Wall: 30.4062, 0.0101256/step, 0.00295329 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950 2595.4454 3618.3173 5547.9432 9.4492 -91011.0493 2352.4894 0.0000 0.0000 0.0000 -76887.4048 0.0000 -76887.4048 -76887.4048 0.0000 -4300.3185 -4289.6737 329585.6008 -4300.3185 -4289.6737 PRESSURE: 2951 -4424.99 -89.743 -57.5316 -89.743 -4469.7 5.98891 -57.5316 5.98891 -4018.38 GPRESSURE: 2951 -4408.34 -88.8989 -56.4359 -93.2387 -4453.15 10.6842 -58.764 7.77185 -4001.29 ENERGY: 2951 2597.6452 3619.0738 5547.8863 9.5382 -91014.1522 2352.2562 0.0000 0.0000 0.0000 -76887.7524 0.0000 -76887.7524 -76887.7524 0.0000 -4304.3539 -4287.5910 329585.6008 -4304.3539 -4287.5910 PRESSURE: 2952 -4441.2 -89.6373 -61.1851 -89.6373 -4483.39 6.15485 -61.1851 6.15485 -4023.05 GPRESSURE: 2952 -4410.27 -90.691 -58.4255 -95.7989 -4450.82 9.17463 -59.6101 6.6543 -3989.92 ENERGY: 2952 2605.1741 3621.7870 5547.8275 9.7667 -91020.6289 2352.2280 0.0000 0.0000 0.0000 -76883.8456 0.0000 -76883.8456 -76883.8456 0.0000 -4315.8782 -4283.6678 329585.6008 -4315.8782 -4283.6678 LINE MINIMIZER BRACKET: DX 0.000636342 0.00127268 DU -0.34759 3.90676 DUDX -1793.9 679.733 5653.43 PRESSURE: 2953 -4423.08 -89.7366 -57.0149 -89.7366 -4468.17 5.99272 -57.0149 5.99272 -4018.09 GPRESSURE: 2953 -4408.08 -88.6358 -56.1527 -92.8619 -4453.49 10.9047 -58.6378 7.93367 -4002.89 ENERGY: 2953 2596.9310 3618.8240 5547.9003 9.5118 -91013.2773 2352.3066 0.0000 0.0000 0.0000 -76887.8036 0.0000 -76887.8036 -76887.8036 0.0000 -4303.1130 -4288.1528 329585.6008 -4303.1130 -4288.1528 LINE MINIMIZER BRACKET: DX 0.000459933 0.000176409 DU -0.398835 0.051245 DUDX -1793.9 -6.71312 679.733 PRESSURE: 2954 -4423.27 -89.7411 -57.0704 -89.7411 -4468.31 5.98889 -57.0704 5.98889 -4018.12 GPRESSURE: 2954 -4408.11 -88.6653 -56.1852 -92.9034 -4453.45 10.8794 -58.6539 7.91449 -4002.73 ENERGY: 2954 2596.9988 3618.8476 5547.8988 9.5144 -91013.3660 2352.3010 0.0000 0.0000 0.0000 -76887.8054 0.0000 -76887.8054 -76887.8054 0.0000 -4303.2348 -4288.0974 329585.6008 -4303.2348 -4288.0974 LINE MINIMIZER BRACKET: DX 1.76409e-05 0.000158768 DU -0.00171615 0.0529612 DUDX -6.71312 61.9016 679.733 PRESSURE: 2955 -4423.24 -89.7385 -57.063 -89.7385 -4468.28 5.98915 -57.063 5.98915 -4018.11 GPRESSURE: 2955 -4408.1 -88.658 -56.1822 -92.8936 -4453.46 10.8836 -58.6543 7.91771 -4002.76 ENERGY: 2955 2596.9856 3618.8430 5547.8991 9.5139 -91013.3492 2352.3021 0.0000 0.0000 0.0000 -76887.8055 0.0000 -76887.8055 -76887.8055 0.0000 -4303.2116 -4288.1088 329585.6008 -4303.2116 -4288.1088 LINE MINIMIZER BRACKET: DX 1.42109e-05 3.43001e-06 DU -0.00190378 0.000187633 DUDX -6.71312 48.5632 61.9016 PRESSURE: 2956 -4423.22 -89.7369 -57.0561 -89.7369 -4468.27 5.98997 -57.0561 5.98997 -4018.11 GPRESSURE: 2956 -4408.1 -88.6539 -56.1781 -92.8884 -4453.46 10.8869 -58.6518 7.92026 -4002.78 ENERGY: 2956 2596.9783 3618.8405 5547.8993 9.5136 -91013.3390 2352.3027 0.0000 0.0000 0.0000 -76887.8047 0.0000 -76887.8047 -76887.8047 0.0000 -4303.1977 -4288.1139 329585.6008 -4303.1977 -4288.1139 LINE MINIMIZER BRACKET: DX 1.89046e-06 3.43001e-06 DU -0.000806068 0.000187633 DUDX 41.2203 48.5632 61.9016 PRESSURE: 2957 -4423.24 -89.7385 -57.063 -89.7385 -4468.28 5.98915 -57.063 5.98915 -4018.11 GPRESSURE: 2957 -4408.1 -88.658 -56.1822 -92.8936 -4453.46 10.8836 -58.6543 7.91772 -4002.76 ENERGY: 2957 2596.9856 3618.8430 5547.8991 9.5139 -91013.3492 2352.3021 0.0000 0.0000 0.0000 -76887.8055 0.0000 -76887.8055 -76887.8055 0.0000 -4303.2116 -4288.1088 329585.6008 -4303.2116 -4288.1088 LINE MINIMIZER REDUCING GRADIENT FROM 3889.83 TO 3.88983 PRESSURE: 2958 -4414.96 -88.8233 -56.014 -88.8233 -4454.71 7.16664 -56.014 7.16664 -4009.05 GPRESSURE: 2958 -4408.79 -87.1584 -55.6777 -91.5674 -4450.03 11.054 -58.2552 8.13443 -4000.3 ENERGY: 2958 2594.4480 3618.4287 5547.7816 9.5867 -91011.7282 2351.7591 0.0000 0.0000 0.0000 -76889.7241 0.0000 -76889.7241 -76889.7241 0.0000 -4292.9072 -4286.3743 329585.6008 -4292.9072 -4286.3743 PRESSURE: 2959 -4407.66 -87.8578 -54.9412 -87.8578 -4442.23 8.3829 -54.9412 8.3829 -4000.92 GPRESSURE: 2959 -4409.51 -85.6218 -55.1481 -90.1913 -4446.69 11.2115 -57.8281 8.3302 -3997.84 ENERGY: 2959 2592.7838 3618.3621 5547.6848 9.6922 -91010.1714 2351.3472 0.0000 0.0000 0.0000 -76890.3013 0.0000 -76890.3013 -76890.3013 0.0000 -4283.6031 -4284.6826 329585.6008 -4283.6031 -4284.6826 PRESSURE: 2960 -4395.67 -85.9465 -52.5721 -85.9465 -4420.24 11.0838 -52.5721 11.0838 -3987.31 GPRESSURE: 2960 -4410.75 -82.6078 -53.8524 -87.4745 -4440.03 11.5981 -56.7444 8.80422 -3992.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2592.0774 3619.2733 5547.5534 10.0016 -91007.0455 2350.9306 0.0000 0.0000 0.0000 -76887.2091 0.0000 -76887.2091 -76887.2091 0.0000 -4267.7414 -4281.1737 329585.6008 -4267.7414 -4281.1737 LINE MINIMIZER BRACKET: DX 0.000658365 0.00131673 DU -0.577181 3.09218 DUDX -1825.1 244.283 4403.97 PRESSURE: 2961 -4408.4 -87.9606 -55.0633 -87.9606 -4443.53 8.25112 -55.0633 8.25112 -4001.76 GPRESSURE: 2961 -4409.42 -85.7848 -55.2109 -90.3382 -4447.05 11.1989 -57.8807 8.31138 -3998.11 ENERGY: 2961 2592.9228 3618.3525 5547.6944 9.6791 -91010.3317 2351.3856 0.0000 0.0000 0.0000 -76890.2973 0.0000 -76890.2973 -76890.2973 0.0000 -4284.5610 -4284.8581 329585.6008 -4284.5610 -4284.8581 LINE MINIMIZER BRACKET: DX 7.17358e-05 0.00131673 DU -0.00392225 3.09218 DUDX 18.5292 244.283 4403.97 PRESSURE: 2962 -4407.66 -87.8578 -54.9412 -87.8578 -4442.23 8.3829 -54.9412 8.3829 -4000.92 GPRESSURE: 2962 -4409.51 -85.6218 -55.1481 -90.1913 -4446.69 11.2115 -57.8281 8.3302 -3997.84 ENERGY: 2962 2592.7838 3618.3621 5547.6848 9.6922 -91010.1714 2351.3472 0.0000 0.0000 0.0000 -76890.3012 0.0000 -76890.3012 -76890.3012 0.0000 -4283.6031 -4284.6826 329585.6008 -4283.6031 -4284.6826 LINE MINIMIZER REDUCING GRADIENT FROM 3890.08 TO 3.89008 PRESSURE: 2963 -4404.64 -87.5073 -54.5861 -87.5073 -4441.59 7.43194 -54.5861 7.43194 -4005.29 GPRESSURE: 2963 -4412.47 -85.1753 -54.6728 -89.3781 -4451.07 9.61483 -57.4121 6.91956 -4004.29 ENERGY: 2963 2591.1828 3618.5101 5547.6092 9.7279 -91010.2913 2351.2629 0.0000 0.0000 0.0000 -76891.9983 0.0000 -76891.9983 -76891.9983 0.0000 -4283.8398 -4289.2802 329585.6008 -4283.8398 -4289.2802 PRESSURE: 2964 -4402.5 -87.1339 -54.2102 -87.1339 -4442.02 6.53438 -54.2102 6.53438 -4010.5 GPRESSURE: 2964 -4415.38 -84.7059 -54.1624 -88.5483 -4455.52 8.02686 -56.9777 5.51805 -4010.65 ENERGY: 2964 2590.6924 3619.0084 5547.5509 9.7844 -91010.3798 2351.3121 0.0000 0.0000 0.0000 -76892.0316 0.0000 -76892.0316 -76892.0316 0.0000 -4285.0069 -4293.8485 329585.6008 -4285.0069 -4293.8485 PRESSURE: 2965 -4401.36 -86.6872 -53.4732 -86.6872 -4446.13 4.9854 -53.4732 4.9854 -4024.17 GPRESSURE: 2965 -4421.52 -84.1225 -53.1528 -87.1983 -4464.64 4.97801 -56.1123 2.80229 -4023.8 ENERGY: 2965 2593.0505 3621.0574 5547.4862 9.9607 -91010.8375 2351.8276 0.0000 0.0000 0.0000 -76887.4551 0.0000 -76887.4551 -76887.4551 0.0000 -4290.5561 -4303.3201 329585.6008 -4290.5561 -4303.3201 LINE MINIMIZER BRACKET: DX 0.000633108 0.00126622 DU -0.0333408 4.57652 DUDX -1391.08 1116.08 6163.77 PRESSURE: 2966 -4403.4 -87.333 -54.398 -87.333 -4441.67 6.95278 -54.398 6.95278 -4007.89 GPRESSURE: 2966 -4413.99 -84.9484 -54.4167 -88.9663 -4453.37 8.78283 -57.1953 6.18177 -4007.61 ENERGY: 2966 2590.7879 3618.7268 5547.5766 9.7548 -91010.3285 2351.2717 0.0000 0.0000 0.0000 -76892.2106 0.0000 -76892.2106 -76892.2106 0.0000 -4284.3185 -4291.6558 329585.6008 -4284.3185 -4291.6558 LINE MINIMIZER BRACKET: DX 0.000330818 0.000302291 DU -0.212303 0.178963 DUDX -1391.08 -81.9917 1116.08 PRESSURE: 2967 -4403.3 -87.3244 -54.3747 -87.3244 -4441.7 6.90579 -54.3747 6.90579 -4008.15 GPRESSURE: 2967 -4414.13 -84.9359 -54.3872 -88.9353 -4453.6 8.70296 -57.1683 6.11082 -4007.92 ENERGY: 2967 2590.7670 3618.7513 5547.5738 9.7575 -91010.3406 2351.2744 0.0000 0.0000 0.0000 -76892.2165 0.0000 -76892.2165 -76892.2165 0.0000 -4284.3857 -4291.8830 329585.6008 -4284.3857 -4291.8830 LINE MINIMIZER BRACKET: DX 3.02291e-05 0.000272062 DU -0.00590123 0.184864 DUDX -81.9917 37.654 1116.08 PRESSURE: 2968 -4403.31 -87.3256 -54.3792 -87.3256 -4441.69 6.91644 -54.3792 6.91644 -4008.11 GPRESSURE: 2968 -4414.12 -84.9376 -54.3925 -88.9383 -4453.57 8.71696 -57.1732 6.12418 -4007.88 ENERGY: 2968 2590.7690 3618.7489 5547.5741 9.7573 -91010.3342 2351.2741 0.0000 0.0000 0.0000 -76892.2109 0.0000 -76892.2109 -76892.2109 0.0000 -4284.3728 -4291.8541 329585.6008 -4284.3728 -4291.8541 LINE MINIMIZER BRACKET: DX 3.02291e-06 0.000272062 DU -0.00557635 0.184864 DUDX 25.6979 37.654 1116.08 PRESSURE: 2969 -4403.3 -87.3244 -54.3747 -87.3244 -4441.7 6.90579 -54.3747 6.90579 -4008.15 GPRESSURE: 2969 -4414.13 -84.9359 -54.3871 -88.9353 -4453.6 8.70297 -57.1683 6.11082 -4007.92 ENERGY: 2969 2590.7670 3618.7513 5547.5738 9.7575 -91010.3406 2351.2744 0.0000 0.0000 0.0000 -76892.2165 0.0000 -76892.2165 -76892.2165 0.0000 -4284.3857 -4291.8830 329585.6008 -4284.3857 -4291.8830 LINE MINIMIZER REDUCING GRADIENT FROM 4547.16 TO 4.54716 PRESSURE: 2970 -4408.69 -86.4465 -54.3523 -86.4465 -4445.59 7.88894 -54.3523 7.88894 -4007.95 GPRESSURE: 2970 -4416.42 -84.8465 -52.7069 -88.3544 -4452.15 9.47939 -55.2271 7.11365 -4005.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2592.2264 3619.2514 5547.4805 9.6718 -91013.7739 2351.1142 0.0000 0.0000 0.0000 -76894.0296 0.0000 -76894.0296 -76894.0296 0.0000 -4287.4118 -4291.3854 329585.6008 -4287.4118 -4291.3854 PRESSURE: 2971 -4415.29 -85.6469 -54.256 -85.6469 -4450.73 8.93377 -54.256 8.93377 -4008.95 GPRESSURE: 2971 -4418.87 -84.8502 -50.9582 -87.8679 -4450.85 10.2742 -53.2192 8.11866 -4003.43 ENERGY: 2971 2594.8642 3620.1541 5547.4086 9.6099 -91017.3371 2351.0967 0.0000 0.0000 0.0000 -76894.2036 0.0000 -76894.2036 -76894.2036 0.0000 -4291.6586 -4291.0478 329585.6008 -4291.6586 -4291.0478 PRESSURE: 2972 -4431.47 -84.0207 -53.8657 -84.0207 -4464.59 11.287 -53.8657 11.287 -4013.95 GPRESSURE: 2972 -4423.6 -84.9199 -47.2738 -86.893 -4448.47 11.9772 -49.0313 10.2457 -3999.03 ENERGY: 2972 2603.6820 3623.1671 5547.3292 9.5562 -91024.4649 2351.5108 0.0000 0.0000 0.0000 -76889.2197 0.0000 -76889.2197 -76889.2197 0.0000 -4303.3363 -4290.3655 329585.6008 -4303.3363 -4290.3655 LINE MINIMIZER BRACKET: DX 0.000596345 0.00119269 DU -0.173957 4.9839 DUDX -1664.91 1225.59 7041.84 PRESSURE: 2973 -4412.54 -86.009 -54.3131 -86.009 -4448.5 8.5071 -54.3131 8.5071 -4008.38 GPRESSURE: 2973 -4417.92 -84.8849 -51.6802 -88.1042 -4451.35 9.95314 -54.0493 7.71415 -4004.26 ENERGY: 2973 2593.6570 3619.7410 5547.4350 9.6320 -91015.8904 2351.0863 0.0000 0.0000 0.0000 -76894.3390 0.0000 -76894.3390 -76894.3390 0.0000 -4289.8063 -4291.1735 329585.6008 -4289.8063 -4291.1735 LINE MINIMIZER BRACKET: DX 0.000355497 0.000240848 DU -0.309403 0.135446 DUDX -1664.91 57.4418 1225.59 PRESSURE: 2974 -4412.13 -86.0592 -54.328 -86.0592 -4448.18 8.4564 -54.328 8.4564 -4008.32 GPRESSURE: 2974 -4417.76 -84.888 -51.7939 -88.136 -4451.42 9.9184 -54.1767 7.66514 -4004.38 ENERGY: 2974 2593.4951 3619.6856 5547.4392 9.6356 -91015.6734 2351.0868 0.0000 0.0000 0.0000 -76894.3311 0.0000 -76894.3311 -76894.3311 0.0000 -4289.5435 -4291.1876 329585.6008 -4289.5435 -4291.1876 LINE MINIMIZER BRACKET: DX 3.55497e-05 0.000240848 DU -0.00796637 0.135446 DUDX -114.857 57.4418 1225.59 PRESSURE: 2975 -4412.5 -86.0163 -54.3135 -86.0163 -4448.46 8.50408 -54.3135 8.50408 -4008.38 GPRESSURE: 2975 -4417.9 -84.8874 -51.6904 -88.1095 -4451.35 9.95186 -54.0612 7.71123 -4004.27 ENERGY: 2975 2593.6403 3619.7353 5547.4355 9.6324 -91015.8671 2351.0863 0.0000 0.0000 0.0000 -76894.3374 0.0000 -76894.3374 -76894.3374 0.0000 -4289.7780 -4291.1735 329585.6008 -4289.7780 -4291.1735 LINE MINIMIZER BRACKET: DX 3.62665e-06 0.000240848 DU -0.00166398 0.135446 DUDX 39.8591 57.4418 1225.59 PRESSURE: 2976 -4412.54 -86.009 -54.3131 -86.009 -4448.5 8.5071 -54.3131 8.5071 -4008.38 GPRESSURE: 2976 -4417.92 -84.8849 -51.6802 -88.1042 -4451.35 9.95314 -54.0493 7.71415 -4004.26 ENERGY: 2976 2593.6570 3619.7410 5547.4350 9.6320 -91015.8904 2351.0863 0.0000 0.0000 0.0000 -76894.3390 0.0000 -76894.3390 -76894.3390 0.0000 -4289.8063 -4291.1735 329585.6008 -4289.8063 -4291.1735 LINE MINIMIZER REDUCING GRADIENT FROM 3876.83 TO 3.87683 PRESSURE: 2977 -4418.4 -85.355 -54.0017 -85.355 -4454.1 10.7105 -54.0017 10.7105 -4013.11 GPRESSURE: 2977 -4418.15 -85.1402 -50.7855 -87.0512 -4452.75 11.8844 -53.5496 9.58014 -4007.35 ENERGY: 2977 2595.0756 3619.8038 5547.3450 9.5075 -91018.8401 2350.8934 0.0000 0.0000 0.0000 -76896.2148 0.0000 -76896.2148 -76896.2148 0.0000 -4295.2019 -4292.7524 329585.6008 -4295.2019 -4292.7524 PRESSURE: 2978 -4425.22 -84.7766 -53.7492 -84.7766 -4460.7 12.8834 -53.7492 12.8834 -4018.58 GPRESSURE: 2978 -4418.47 -85.4804 -49.9416 -86.074 -4454.2 13.7469 -53.1038 11.3775 -4010.31 ENERGY: 2978 2597.2794 3620.1474 5547.2704 9.4108 -91021.8039 2350.8141 0.0000 0.0000 0.0000 -76896.8818 0.0000 -76896.8818 -76896.8818 0.0000 -4301.4991 -4294.3278 329585.6008 -4301.4991 -4294.3278 PRESSURE: 2979 -4441.43 -83.5457 -53.1444 -83.5457 -4476.95 17.6833 -53.1444 17.6833 -4032.27 GPRESSURE: 2979 -4419 -86.1347 -48.1236 -84.0679 -4457.3 17.8029 -52.0972 15.2905 -4016.4 ENERGY: 2979 2604.0454 3621.6770 5547.1675 9.2997 -91027.8617 2351.0128 0.0000 0.0000 0.0000 -76894.6594 0.0000 -76894.6594 -76894.6594 0.0000 -4316.8844 -4297.5672 329585.6008 -4316.8844 -4297.5672 LINE MINIMIZER BRACKET: DX 0.000638443 0.00127689 DU -0.667053 2.22239 DUDX -2020.12 -158.31 3588.63 PRESSURE: 2980 -4426.68 -84.6662 -53.6996 -84.6662 -4462.16 13.3494 -53.6996 13.3494 -4019.82 GPRESSURE: 2980 -4418.53 -85.5569 -49.7743 -85.885 -4454.52 14.146 -53.0151 11.7632 -4010.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2597.8144 3620.2499 5547.2574 9.3947 -91022.4177 2350.8122 0.0000 0.0000 0.0000 -76896.8892 0.0000 -76896.8892 -76896.8892 0.0000 -4302.8891 -4294.6665 329585.6008 -4302.8891 -4294.6665 LINE MINIMIZER BRACKET: DX 0.000127689 0.0011492 DU -0.00742188 2.22981 DUDX -158.31 214.802 3588.63 PRESSURE: 2981 -4426.1 -84.7036 -53.7321 -84.7036 -4461.58 13.1525 -53.7321 13.1525 -4019.33 GPRESSURE: 2981 -4418.5 -85.5219 -49.8531 -85.9537 -4454.4 13.9747 -53.0627 11.5977 -4010.71 ENERGY: 2981 2597.6001 3620.2082 5547.2624 9.4009 -91022.1781 2350.8124 0.0000 0.0000 0.0000 -76896.8941 0.0000 -76896.8941 -76896.8941 0.0000 -4302.3402 -4294.5353 329585.6008 -4302.3402 -4294.5353 LINE MINIMIZER BRACKET: DX 7.74411e-05 5.02474e-05 DU -0.0122348 0.00481294 DUDX -158.31 67.9644 214.802 PRESSURE: 2982 -4425.98 -84.7137 -53.733 -84.7137 -4461.45 13.1163 -53.733 13.1163 -4019.21 GPRESSURE: 2982 -4418.51 -85.5143 -49.8645 -85.9708 -4454.37 13.9451 -53.0671 11.569 -4010.64 ENERGY: 2982 2597.5511 3620.1988 5547.2636 9.4024 -91022.1244 2350.8125 0.0000 0.0000 0.0000 -76896.8960 0.0000 -76896.8960 -76896.8960 0.0000 -4302.2159 -4294.5074 329585.6008 -4302.2159 -4294.5074 LINE MINIMIZER BRACKET: DX 6.57944e-05 1.16467e-05 DU -0.0141768 0.00194198 DUDX -158.31 33.8764 67.9644 PRESSURE: 2983 -4425.9 -84.72 -53.7384 -84.72 -4461.38 13.0919 -53.7384 13.0919 -4019.15 GPRESSURE: 2983 -4418.5 -85.511 -49.8759 -85.9811 -4454.36 13.9244 -53.0744 11.549 -4010.62 ENERGY: 2983 2597.5235 3620.1935 5547.2643 9.4032 -91022.0943 2350.8126 0.0000 0.0000 0.0000 -76896.8971 0.0000 -76896.8971 -76896.8971 0.0000 -4302.1461 -4294.4919 329585.6008 -4302.1461 -4294.4919 LINE MINIMIZER BRACKET: DX 5.92149e-05 6.57944e-06 DU -0.0152579 0.00108108 DUDX -158.31 14.637 33.8764 PRESSURE: 2984 -4425.83 -84.7265 -53.7398 -84.7265 -4461.31 13.0713 -53.7398 13.0713 -4019.1 GPRESSURE: 2984 -4418.5 -85.5089 -49.8828 -85.9915 -4454.34 13.9073 -53.0778 11.532 -4010.59 ENERGY: 2984 2597.4988 3620.1888 5547.2649 9.4039 -91022.0668 2350.8127 0.0000 0.0000 0.0000 -76896.8975 0.0000 -76896.8975 -76896.8975 0.0000 -4302.0828 -4294.4770 329585.6008 -4302.0828 -4294.4770 LINE MINIMIZER BRACKET: DX 5.32934e-05 5.92149e-06 DU -0.0157302 0.000472333 DUDX -158.31 -2.65192 14.637 LINE MINIMIZER REDUCING GRADIENT FROM 4476.59 TO 4.47659 PRESSURE: 2985 -4425.62 -85.1272 -53.2553 -85.1272 -4459.29 12.3073 -53.2553 12.3073 -4022.11 GPRESSURE: 2985 -4419.78 -85.5212 -51.4315 -84.5058 -4456.86 12.432 -54.2131 10.0756 -4016.9 ENERGY: 2985 2595.6951 3619.3824 5547.1959 9.3625 -91021.1842 2350.7582 0.0000 0.0000 0.0000 -76898.7901 0.0000 -76898.7901 -76898.7901 0.0000 -4302.3414 -4297.8461 329585.6008 -4302.3414 -4297.8461 PRESSURE: 2986 -4426.41 -85.5024 -52.7507 -85.5024 -4458.25 11.4916 -52.7507 11.4916 -4026.11 GPRESSURE: 2986 -4421.07 -85.5331 -52.9493 -83.0065 -4459.29 10.8601 -55.3271 8.50939 -4023.23 ENERGY: 2986 2594.9491 3618.9083 5547.1467 9.3489 -91020.2732 2350.8262 0.0000 0.0000 0.0000 -76899.0940 0.0000 -76899.0940 -76899.0940 0.0000 -4303.5916 -4301.1974 329585.6008 -4303.5916 -4301.1974 PRESSURE: 2987 -4431.37 -86.1788 -51.612 -86.1788 -4459.5 10.0229 -51.612 10.0229 -4037.45 GPRESSURE: 2987 -4424.08 -85.5641 -55.8103 -79.9711 -4464.3 7.76019 -57.4107 5.39437 -4036.22 ENERGY: 2987 2596.6369 3618.9578 5547.1073 9.4064 -91018.7006 2351.3511 0.0000 0.0000 0.0000 -76895.2410 0.0000 -76895.2410 -76895.2410 0.0000 -4309.4382 -4308.2013 329585.6008 -4309.4382 -4308.2013 LINE MINIMIZER BRACKET: DX 0.00058981 0.00117962 DU -0.303935 3.85298 DUDX -1901.62 683.056 5890.31 PRESSURE: 2988 -4426.05 -85.3952 -52.9021 -85.3952 -4458.37 11.7244 -52.9021 11.7244 -4024.83 GPRESSURE: 2988 -4420.67 -85.5273 -52.5231 -83.4326 -4458.53 11.314 -55.0179 8.96131 -4021.39 ENERGY: 2988 2595.0539 3619.0096 5547.1587 9.3499 -91020.4928 2350.7940 0.0000 0.0000 0.0000 -76899.1267 0.0000 -76899.1267 -76899.1267 0.0000 -4303.0843 -4300.1966 329585.6008 -4303.0843 -4300.1966 LINE MINIMIZER BRACKET: DX 0.000421717 0.000168093 DU -0.336608 0.0326726 DUDX -1901.62 -54.6847 683.056 PRESSURE: 2989 -4426.1 -85.409 -52.8926 -85.409 -4458.35 11.7032 -52.8926 11.7032 -4024.97 GPRESSURE: 2989 -4420.73 -85.5302 -52.5764 -83.3881 -4458.62 11.2683 -55.0592 8.91555 -4021.59 ENERGY: 2989 2595.0382 3618.9971 5547.1573 9.3497 -91020.4737 2350.7971 0.0000 0.0000 0.0000 -76899.1343 0.0000 -76899.1343 -76899.1343 0.0000 -4303.1416 -4300.3123 329585.6008 -4303.1416 -4300.3123 LINE MINIMIZER BRACKET: DX 1.84537e-05 0.000149639 DU -0.00761128 0.0402839 DUDX -54.6847 26.2544 683.056 PRESSURE: 2990 -4426.09 -85.4055 -52.8925 -85.4055 -4458.36 11.7077 -52.8925 11.7077 -4024.96 GPRESSURE: 2990 -4420.72 -85.5279 -52.5702 -83.3905 -4458.62 11.2751 -55.054 8.92227 -4021.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2595.0397 3618.9984 5547.1574 9.3497 -91020.4776 2350.7968 0.0000 0.0000 0.0000 -76899.1357 0.0000 -76899.1357 -76899.1357 0.0000 -4303.1383 -4300.3033 329585.6008 -4303.1383 -4300.3033 LINE MINIMIZER BRACKET: DX 1.66084e-05 1.84537e-06 DU -0.00897369 0.00136241 DUDX -54.6847 18.1158 26.2544 PRESSURE: 2991 -4426.09 -85.4046 -52.8938 -85.4046 -4458.36 11.7091 -52.8938 11.7091 -4024.95 GPRESSURE: 2991 -4420.72 -85.5279 -52.5658 -83.3949 -4458.61 11.2787 -55.0506 8.92578 -4021.55 ENERGY: 2991 2595.0411 3618.9995 5547.1576 9.3497 -91020.4795 2350.7965 0.0000 0.0000 0.0000 -76899.1352 0.0000 -76899.1352 -76899.1352 0.0000 -4303.1333 -4300.2931 329585.6008 -4303.1333 -4300.2931 LINE MINIMIZER BRACKET: DX 1.66084e-06 1.84537e-06 DU -0.000494849 0.00136241 DUDX 10.8276 18.1158 26.2544 PRESSURE: 2992 -4426.09 -85.4055 -52.8925 -85.4055 -4458.36 11.7077 -52.8925 11.7077 -4024.96 GPRESSURE: 2992 -4420.72 -85.5279 -52.5702 -83.3905 -4458.62 11.2751 -55.0541 8.92227 -4021.57 ENERGY: 2992 2595.0397 3618.9984 5547.1574 9.3497 -91020.4776 2350.7968 0.0000 0.0000 0.0000 -76899.1357 0.0000 -76899.1357 -76899.1357 0.0000 -4303.1383 -4300.3033 329585.6008 -4303.1383 -4300.3033 LINE MINIMIZER REDUCING GRADIENT FROM 4329.13 TO 4.32913 PRESSURE: 2993 -4421.62 -85.433 -53.5275 -85.433 -4455.45 8.20147 -53.5275 8.20147 -4012.51 GPRESSURE: 2993 -4420.19 -84.8011 -54.6099 -82.441 -4458.95 8.55898 -55.641 6.38306 -4015.03 ENERGY: 2993 2593.0260 3617.8822 5547.0754 9.3583 -91018.8081 2350.4588 0.0000 0.0000 0.0000 -76901.0074 0.0000 -76901.0074 -76901.0074 0.0000 -4296.5267 -4298.0565 329585.6008 -4296.5267 -4298.0565 PRESSURE: 2994 -4418.05 -85.5472 -54.1624 -85.5472 -4453.47 4.76092 -54.1624 4.76092 -4001.16 GPRESSURE: 2994 -4419.57 -84.1853 -56.6474 -81.5886 -4459.2 5.88686 -56.2295 3.86893 -4008.65 ENERGY: 2994 2592.0286 3617.1164 5547.0112 9.3867 -91017.1150 2350.2363 0.0000 0.0000 0.0000 -76901.3358 0.0000 -76901.3358 -76901.3358 0.0000 -4290.8933 -4295.8061 329585.6008 -4290.8933 -4295.8061 PRESSURE: 2995 -4414.15 -85.7354 -55.5337 -85.7354 -4452.92 -2.18706 -55.5337 -2.18706 -3981.31 GPRESSURE: 2995 -4418.64 -82.9889 -60.7746 -79.8855 -4460.01 0.381643 -57.484 -1.34969 -3995.91 ENERGY: 2995 2593.0849 3616.6358 5546.9359 9.5017 -91013.8775 2350.1592 0.0000 0.0000 0.0000 -76897.5600 0.0000 -76897.5600 -76897.5600 0.0000 -4282.7954 -4291.5207 329585.6008 -4282.7954 -4291.5207 LINE MINIMIZER BRACKET: DX 0.000593803 0.00118761 DU -0.328383 3.77579 DUDX -1829.63 676.584 5715.21 PRESSURE: 2996 -4418.98 -85.4838 -54.0166 -85.4838 -4453.88 5.6957 -54.0166 5.6957 -4004.19 GPRESSURE: 2996 -4419.79 -84.3224 -56.1184 -81.7906 -4459.1 6.61435 -56.097 4.55103 -4010.41 ENERGY: 2996 2592.2016 3617.2921 5547.0271 9.3770 -91017.5873 2350.2857 0.0000 0.0000 0.0000 -76901.4038 0.0000 -76901.4038 -76901.4038 0.0000 -4292.3509 -4296.4306 329585.6008 -4292.3509 -4296.4306 LINE MINIMIZER BRACKET: DX 0.000430434 0.000163369 DU -0.396343 0.0679604 DUDX -1829.63 -13.5474 676.584 PRESSURE: 2997 -4418.9 -85.4811 -54.0312 -85.4811 -4453.84 5.60023 -54.0312 5.60023 -4003.91 GPRESSURE: 2997 -4419.78 -84.2998 -56.1707 -81.7607 -4459.11 6.53941 -56.1107 4.48082 -4010.25 ENERGY: 2997 2592.1809 3617.2734 5547.0254 9.3779 -91017.5502 2350.2804 0.0000 0.0000 0.0000 -76901.4123 0.0000 -76901.4123 -76901.4123 0.0000 -4292.2135 -4296.3798 329585.6008 -4292.2135 -4296.3798 LINE MINIMIZER BRACKET: DX 1.63369e-05 0.000147032 DU -0.00853476 0.0764952 DUDX -13.5474 55.4902 676.584 PRESSURE: 2998 -4418.9 -85.4809 -54.0258 -85.4809 -4453.84 5.6102 -54.0258 5.6102 -4003.93 GPRESSURE: 2998 -4419.77 -84.3015 -56.1615 -81.7633 -4459.11 6.54732 -56.1056 4.4882 -4010.26 ENERGY: 2998 2592.1829 3617.2752 5547.0256 9.3778 -91017.5488 2350.2809 0.0000 0.0000 0.0000 -76901.4064 0.0000 -76901.4064 -76901.4064 0.0000 -4292.2213 -4296.3789 329585.6008 -4292.2213 -4296.3789 LINE MINIMIZER BRACKET: DX 1.63369e-06 0.000147032 DU -0.00592318 0.0764952 DUDX 48.5604 55.4902 676.584 PRESSURE: 2999 -4418.9 -85.4811 -54.0312 -85.4811 -4453.84 5.60023 -54.0312 5.60023 -4003.91 GPRESSURE: 2999 -4419.78 -84.2998 -56.1707 -81.7607 -4459.11 6.53941 -56.1107 4.48082 -4010.25 ENERGY: 2999 2592.1809 3617.2734 5547.0254 9.3779 -91017.5502 2350.2804 0.0000 0.0000 0.0000 -76901.4123 0.0000 -76901.4123 -76901.4123 0.0000 -4292.2135 -4296.3798 329585.6008 -4292.2135 -4296.3798 LINE MINIMIZER REDUCING GRADIENT FROM 4172.13 TO 4.17213 PRESSURE: 3000 -4422.81 -87.337 -54.243 -87.337 -4461.34 5.46045 -54.243 5.46045 -4010.53 GPRESSURE: 3000 -4420.14 -87.179 -55.0565 -84.3026 -4460.38 7.82096 -54.8948 6.15318 -4012.18 TIMING: 3000 CPU: 30.9199, 0.0102755/step Wall: 30.9199, 0.0102755/step, 0.00285432 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 2592.6319 3617.3599 5546.9401 9.4118 -91019.7182 2350.1715 0.0000 0.0000 0.0000 -76903.2029 0.0000 -76903.2029 -76903.2029 0.0000 -4298.2280 -4297.5683 329585.6008 -4298.2280 -4297.5683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3001 -4427.65 -89.1849 -54.6289 -89.1849 -4469.94 5.37411 -54.6289 5.37411 -4018.18 GPRESSURE: 3001 -4420.5 -90.0549 -54.1079 -86.8337 -4461.75 9.13497 -53.838 7.84623 -4014.21 ENERGY: 3001 2594.0210 3617.7739 5546.8720 9.4647 -91021.9282 2350.1699 0.0000 0.0000 0.0000 -76903.6267 0.0000 -76903.6267 -76903.6267 0.0000 -4305.2575 -4298.8188 329585.6008 -4305.2575 -4298.8188 PRESSURE: 3002 -4440.56 -92.9246 -55.3033 -92.9246 -4490.12 5.16077 -55.3033 5.16077 -4036.52 GPRESSURE: 3002 -4421.61 -95.868 -52.0737 -91.9259 -4464.48 11.6559 -51.5915 11.1308 -4018.55 ENERGY: 3002 2599.6152 3619.5857 5546.7871 9.6282 -91026.5289 2350.5115 0.0000 0.0000 0.0000 -76900.4011 0.0000 -76900.4011 -76900.4011 0.0000 -4322.3992 -4301.5437 329585.6008 -4322.3992 -4301.5437 LINE MINIMIZER BRACKET: DX 0.000595625 0.00119125 DU -0.423808 3.22565 DUDX -1862.86 454.369 5123.07 PRESSURE: 3003 -4426.63 -88.8072 -54.5489 -88.8072 -4468.17 5.40541 -54.5489 5.40541 -4016.58 GPRESSURE: 3003 -4420.43 -89.4754 -54.2881 -86.327 -4461.46 8.89558 -54.0401 7.53058 -4013.78 ENERGY: 3003 2593.6767 3617.6676 5546.8839 9.4529 -91021.4824 2350.1615 0.0000 0.0000 0.0000 -76903.6398 0.0000 -76903.6398 -76903.6398 0.0000 -4303.7945 -4298.5563 329585.6008 -4303.7945 -4298.5563 LINE MINIMIZER BRACKET: DX 0.000479563 0.000116062 DU -0.4369 0.0130924 DUDX -1862.86 2.19839 454.369 LINE MINIMIZER REDUCING GRADIENT FROM 4125.33 TO 4.12533 PRESSURE: 3004 -4432.31 -86.9643 -55.7271 -86.9643 -4470 4.43836 -55.7271 4.43836 -4020.84 GPRESSURE: 3004 -4422.26 -89.433 -54.0878 -85.0086 -4457.75 7.41283 -54.2344 6.52112 -4010.89 ENERGY: 3004 2595.2140 3618.2008 5546.7877 9.4395 -91025.1715 2350.0621 0.0000 0.0000 0.0000 -76905.4674 0.0000 -76905.4674 -76905.4674 0.0000 -4307.7169 -4296.9678 329585.6008 -4307.7169 -4296.9678 PRESSURE: 3005 -4438.95 -85.1898 -56.8892 -85.1898 -4472.7 3.48408 -56.8892 3.48408 -4026.07 GPRESSURE: 3005 -4424.15 -89.4608 -53.8581 -83.768 -4453.97 5.93528 -54.4004 5.51143 -4008.06 ENERGY: 3005 2597.7313 3619.0356 5546.7074 9.4463 -91028.8548 2350.0687 0.0000 0.0000 0.0000 -76905.8655 0.0000 -76905.8655 -76905.8655 0.0000 -4312.5732 -4295.3922 329585.6008 -4312.5732 -4295.3922 PRESSURE: 3006 -4455.19 -81.6243 -59.3395 -81.6243 -4481.08 1.47424 -59.3395 1.47424 -4039.19 GPRESSURE: 3006 -4428.17 -89.5397 -53.4763 -81.275 -4446.52 2.84458 -54.8426 3.34378 -4002.38 ENERGY: 3006 2605.7094 3621.6105 5546.5951 9.5217 -91036.2869 2350.4266 0.0000 0.0000 0.0000 -76902.4236 0.0000 -76902.4236 -76902.4236 0.0000 -4325.1550 -4292.3576 329585.6008 -4325.1550 -4292.3576 LINE MINIMIZER BRACKET: DX 0.000595945 0.00119189 DU -0.398112 3.44187 DUDX -1792.56 549.885 5274.05 PRESSURE: 3007 -4437.4 -85.5901 -56.6419 -85.5901 -4472.01 3.70813 -56.6419 3.70813 -4024.84 GPRESSURE: 3007 -4423.74 -89.4521 -53.9273 -84.0466 -4454.82 6.27841 -54.3789 5.74887 -4008.73 ENERGY: 3007 2597.0773 3618.8208 5546.7241 9.4430 -91028.0406 2350.0576 0.0000 0.0000 0.0000 -76905.9176 0.0000 -76905.9176 -76905.9176 0.0000 -4311.4152 -4295.7645 329585.6008 -4311.4152 -4295.7645 LINE MINIMIZER BRACKET: DX 0.000461412 0.000134533 DU -0.450253 0.052141 DUDX -1792.56 20.0601 549.885 PRESSURE: 3008 -4436.86 -85.7125 -56.5468 -85.7125 -4471.75 3.79733 -56.5468 3.79733 -4024.42 GPRESSURE: 3008 -4423.59 -89.4349 -53.9399 -84.127 -4455.08 6.40879 -54.3609 5.84503 -4008.96 ENERGY: 3008 2596.8646 3618.7507 5546.7300 9.4421 -91027.7437 2350.0551 0.0000 0.0000 0.0000 -76905.9011 0.0000 -76905.9011 -76905.9011 0.0000 -4311.0084 -4295.8725 329585.6008 -4311.0084 -4295.8725 LINE MINIMIZER BRACKET: DX 4.61412e-05 0.000134533 DU -0.0165019 0.052141 DUDX -161.448 20.0601 549.885 PRESSURE: 3009 -4437.34 -85.6011 -56.6333 -85.6011 -4471.99 3.71344 -56.6333 3.71344 -4024.8 GPRESSURE: 3009 -4423.73 -89.4491 -53.9295 -84.0533 -4454.86 6.28797 -54.3781 5.75495 -4008.76 ENERGY: 3009 2597.0558 3618.8137 5546.7247 9.4429 -91028.0153 2350.0573 0.0000 0.0000 0.0000 -76905.9208 0.0000 -76905.9208 -76905.9208 0.0000 -4311.3795 -4295.7803 329585.6008 -4311.3795 -4295.7803 LINE MINIMIZER BRACKET: DX 4.15271e-05 4.61412e-06 DU -0.0196932 0.00319133 DUDX -161.448 1.90576 20.0601 LINE MINIMIZER REDUCING GRADIENT FROM 4302.51 TO 4.30251 PRESSURE: 3010 -4433.43 -86.3274 -56.9532 -86.3274 -4470.42 2.40869 -56.9532 2.40869 -4015.7 GPRESSURE: 3010 -4426.44 -90.4183 -55.4106 -84.2588 -4458.2 3.92224 -55.4209 3.6991 -4003.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2596.4511 3618.6091 5546.6698 9.4226 -91028.7109 2349.8500 0.0000 0.0000 0.0000 -76907.7084 0.0000 -76907.7084 -76907.7084 0.0000 -4306.5155 -4295.9779 329585.6008 -4306.5155 -4295.9779 PRESSURE: 3011 -4430.52 -87.0969 -57.2255 -87.0969 -4469.9 1.1269 -57.2255 1.1269 -4007.55 GPRESSURE: 3011 -4429.22 -91.4373 -56.8405 -84.5022 -4461.61 1.56289 -56.4096 1.64896 -3997.84 ENERGY: 3011 2596.7929 3618.7180 5546.6342 9.4303 -91029.4547 2349.7649 0.0000 0.0000 0.0000 -76908.1145 0.0000 -76908.1145 -76908.1145 0.0000 -4302.6565 -4296.2244 329585.6008 -4302.6565 -4296.2244 PRESSURE: 3012 -4427.58 -88.5936 -57.862 -88.5936 -4471.56 -1.55797 -57.862 -1.55797 -3994.35 GPRESSURE: 3012 -4434.86 -93.4478 -59.7241 -84.9319 -4468.18 -3.31812 -58.4222 -2.63687 -3987.21 ENERGY: 3012 2600.3188 3619.8774 5546.6215 9.5280 -91031.0154 2349.9957 0.0000 0.0000 0.0000 -76904.6740 0.0000 -76904.6740 -76904.6740 0.0000 -4297.8317 -4296.7474 329585.6008 -4297.8317 -4296.7474 LINE MINIMIZER BRACKET: DX 0.000577455 0.00115491 DU -0.406086 3.44042 DUDX -1899.13 514.867 5387.71 PRESSURE: 3013 -4430.98 -86.9123 -57.1671 -86.9123 -4469.92 1.38193 -57.1671 1.38193 -4009.2 GPRESSURE: 3013 -4428.55 -91.1991 -56.538 -84.43 -4460.89 2.04469 -56.2035 2.06876 -3999.01 ENERGY: 3013 2596.6417 3618.6688 5546.6401 9.4264 -91029.2764 2349.7723 0.0000 0.0000 0.0000 -76908.1271 0.0000 -76908.1271 -76908.1271 0.0000 -4303.3686 -4296.1493 329585.6008 -4303.3686 -4296.1493 LINE MINIMIZER BRACKET: DX 0.000455416 0.000122039 DU -0.418719 0.0126326 DUDX -1899.13 3.68362 514.867 LINE MINIMIZER REDUCING GRADIENT FROM 3883.25 TO 3.88325 PRESSURE: 3014 -4419.1 -87.6839 -55.5669 -87.6839 -4460.58 2.59273 -55.5669 2.59273 -4009.13 GPRESSURE: 3014 -4426.82 -90.7968 -56.5744 -84.1448 -4460.65 3.43566 -55.9949 3.95228 -4007.39 ENERGY: 3014 2593.9951 3618.2744 5546.6004 9.4629 -91027.6586 2349.5399 0.0000 0.0000 0.0000 -76909.7859 0.0000 -76909.7859 -76909.7859 0.0000 -4296.2707 -4298.2891 329585.6008 -4296.2707 -4298.2891 PRESSURE: 3015 -4408.09 -88.3 -53.9791 -88.3 -4452.11 3.73951 -53.9791 3.73951 -4009.92 GPRESSURE: 3015 -4425.11 -90.2376 -56.6165 -83.6983 -4460.42 4.75141 -55.801 5.75385 -4015.77 ENERGY: 3015 2592.2626 3618.1389 5546.5741 9.5155 -91026.0661 2349.4298 0.0000 0.0000 0.0000 -76910.1451 0.0000 -76910.1451 -76910.1451 0.0000 -4290.0411 -4300.4339 329585.6008 -4290.0411 -4300.4339 PRESSURE: 3016 -4388.62 -89.4051 -50.9038 -89.4051 -4437.87 5.83923 -50.9038 5.83923 -4014.52 GPRESSURE: 3016 -4421.69 -89.0058 -56.78 -82.6716 -4460.03 7.1415 -55.5079 9.12186 -4032.94 ENERGY: 3016 2591.5423 3618.6458 5546.5618 9.6690 -91023.1176 2349.6112 0.0000 0.0000 0.0000 -76907.0876 0.0000 -76907.0876 -76907.0876 0.0000 -4280.3389 -4304.8869 329585.6008 -4280.3389 -4304.8869 LINE MINIMIZER BRACKET: DX 0.000601641 0.00120328 DU -0.359239 3.05755 DUDX -1752.57 389.425 4719.08 PRESSURE: 3017 -4410.21 -88.1666 -54.2931 -88.1666 -4453.73 3.52137 -54.2931 3.52137 -4009.69 GPRESSURE: 3017 -4425.45 -90.3366 -56.6114 -83.7714 -4460.48 4.50072 -55.8404 5.40591 -4014.11 ENERGY: 3017 2592.5321 3618.1452 5546.5782 9.5039 -91026.3834 2349.4414 0.0000 0.0000 0.0000 -76910.1825 0.0000 -76910.1825 -76910.1825 0.0000 -4291.2082 -4300.0162 329585.6008 -4291.2082 -4300.0162 LINE MINIMIZER BRACKET: DX 0.000482894 0.000118747 DU -0.396652 0.0374127 DUDX -1752.57 -34.3501 389.425 PRESSURE: 3018 -4409.99 -88.176 -54.2638 -88.176 -4453.57 3.54432 -54.2638 3.54432 -4009.71 GPRESSURE: 3018 -4425.42 -90.3228 -56.6146 -83.7594 -4460.48 4.52713 -55.8384 5.44179 -4014.28 ENERGY: 3018 2592.5036 3618.1441 5546.5778 9.5050 -91026.3524 2349.4400 0.0000 0.0000 0.0000 -76910.1819 0.0000 -76910.1819 -76910.1819 0.0000 -4291.0910 -4300.0589 329585.6008 -4291.0910 -4300.0589 LINE MINIMIZER BRACKET: DX 0.000482894 1.18747e-05 DU -0.396652 0.000650818 DUDX -1752.57 -34.3501 7.96828 PRESSURE: 3019 -4410.17 -88.1691 -54.2898 -88.1691 -4453.71 3.52583 -54.2898 3.52583 -4009.69 GPRESSURE: 3019 -4425.45 -90.3344 -56.6144 -83.7699 -4460.49 4.50598 -55.8423 5.413 -4014.14 ENERGY: 3019 2592.5266 3618.1449 5546.5781 9.5041 -91026.3789 2349.4412 0.0000 0.0000 0.0000 -76910.1840 0.0000 -76910.1840 -76910.1840 0.0000 -4291.1873 -4300.0261 329585.6008 -4291.1873 -4300.0261 LINE MINIMIZER BRACKET: DX 2.28752e-06 9.5872e-06 DU -0.00147131 0.00212213 DUDX -34.3501 -26.2094 7.96828 PRESSURE: 3020 -4410.15 -88.1688 -54.2901 -88.1688 -4453.69 3.52583 -54.2901 3.52583 -4009.69 GPRESSURE: 3020 -4425.44 -90.3322 -56.6173 -83.7677 -4460.49 4.50632 -55.845 5.41401 -4014.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2592.5243 3618.1449 5546.5781 9.5042 -91026.3747 2349.4410 0.0000 0.0000 0.0000 -76910.1823 0.0000 -76910.1823 -76910.1823 0.0000 -4291.1759 -4300.0276 329585.6008 -4291.1759 -4300.0276 LINE MINIMIZER BRACKET: DX 2.28752e-06 9.5872e-07 DU -0.00147131 0.00174551 DUDX -34.3501 -26.2094 -22.7682 PRESSURE: 3021 -4410.17 -88.1691 -54.2898 -88.1691 -4453.71 3.52583 -54.2898 3.52583 -4009.69 GPRESSURE: 3021 -4425.45 -90.3344 -56.6144 -83.7699 -4460.49 4.50597 -55.8423 5.41301 -4014.14 ENERGY: 3021 2592.5266 3618.1449 5546.5781 9.5041 -91026.3789 2349.4412 0.0000 0.0000 0.0000 -76910.1840 0.0000 -76910.1840 -76910.1840 0.0000 -4291.1873 -4300.0261 329585.6008 -4291.1873 -4300.0261 LINE MINIMIZER REDUCING GRADIENT FROM 4540.21 TO 4.54021 PRESSURE: 3022 -4410.51 -86.7539 -54.807 -86.7539 -4452.15 1.94513 -54.807 1.94513 -4003.76 GPRESSURE: 3022 -4425.71 -88.0733 -56.6406 -81.8863 -4460.28 2.92479 -56.1498 4.77852 -4011.18 ENERGY: 3022 2592.0599 3618.3099 5546.5026 9.5287 -91027.7018 2349.1786 0.0000 0.0000 0.0000 -76912.1220 0.0000 -76912.1220 -76912.1220 0.0000 -4288.8045 -4299.0573 329585.6008 -4288.8045 -4299.0573 PRESSURE: 3023 -4411.75 -85.3707 -55.493 -85.3707 -4451.57 0.36047 -55.493 0.36047 -3998.74 GPRESSURE: 3023 -4425.93 -85.8506 -56.8364 -80.0108 -4460.05 1.32564 -56.6315 4.11982 -4008.14 ENERGY: 3023 2592.3787 3618.7322 5546.4407 9.5679 -91029.0439 2349.0697 0.0000 0.0000 0.0000 -76912.8546 0.0000 -76912.8546 -76912.8546 0.0000 -4287.3516 -4298.0427 329585.6008 -4287.3516 -4298.0427 PRESSURE: 3024 -4417.32 -82.5766 -56.6286 -82.5766 -4452.83 -2.97768 -56.6286 -2.97768 -3991.77 GPRESSURE: 3024 -4426.58 -81.362 -56.9775 -76.2175 -4459.07 -2.11056 -57.3663 2.55865 -4002.18 ENERGY: 3024 2595.3768 3620.3496 5546.3577 9.6896 -91031.8945 2349.3648 0.0000 0.0000 0.0000 -76910.7559 0.0000 -76910.7559 -76910.7559 0.0000 -4287.3087 -4295.9453 329585.6008 -4287.3087 -4295.9453 LINE MINIMIZER BRACKET: DX 0.000552191 0.00110438 DU -0.732557 2.09864 DUDX -2419.81 -281.591 4070.37 PRESSURE: 3025 -4412.2 -85.0593 -55.6051 -85.0593 -4451.56 0.0278142 -55.6051 0.0278142 -3997.89 GPRESSURE: 3025 -4426.06 -85.3705 -56.8484 -79.6036 -4460 0.987895 -56.7065 3.96756 -4007.57 ENERGY: 3025 2592.5368 3618.8476 5546.4300 9.5775 -91029.3524 2349.0674 0.0000 0.0000 0.0000 -76912.8931 0.0000 -76912.8931 -76912.8931 0.0000 -4287.2158 -4297.8769 329585.6008 -4287.2158 -4297.8769 LINE MINIMIZER BRACKET: DX 0.000110438 0.000993944 DU -0.0385136 2.13716 DUDX -281.591 148.672 4070.37 PRESSURE: 3026 -4412.13 -85.1106 -55.5853 -85.1106 -4451.55 0.0810231 -55.5853 0.0810231 -3998.02 GPRESSURE: 3026 -4426.04 -85.4475 -56.8433 -79.6695 -4460 1.04187 -56.6914 3.9941 -4007.66 ENERGY: 3026 2592.5112 3618.8297 5546.4315 9.5760 -91029.3058 2349.0673 0.0000 0.0000 0.0000 -76912.8900 0.0000 -76912.8900 -76912.8900 0.0000 -4287.2333 -4297.9010 329585.6008 -4287.2333 -4297.9010 LINE MINIMIZER BRACKET: DX 1.65047e-05 0.000993944 DU -0.00306119 2.13716 DUDX 84.377 148.672 4070.37 PRESSURE: 3027 -4412.2 -85.0593 -55.6051 -85.0593 -4451.56 0.0278142 -55.6051 0.0278142 -3997.89 GPRESSURE: 3027 -4426.06 -85.3705 -56.8484 -79.6036 -4460 0.98791 -56.7065 3.96756 -4007.57 ENERGY: 3027 2592.5368 3618.8476 5546.4300 9.5775 -91029.3524 2349.0674 0.0000 0.0000 0.0000 -76912.8931 0.0000 -76912.8931 -76912.8931 0.0000 -4287.2158 -4297.8769 329585.6008 -4287.2158 -4297.8769 LINE MINIMIZER REDUCING GRADIENT FROM 4678.34 TO 4.67834 PRESSURE: 3028 -4423.89 -85.2073 -56.1203 -85.2073 -4462.12 -0.921289 -56.1203 -0.921289 -4003.73 GPRESSURE: 3028 -4428.08 -86.0373 -56.5625 -80.8917 -4463.68 -1.26666 -56.9208 3.33923 -4006.07 ENERGY: 3028 2594.4024 3619.4359 5546.3557 9.5626 -91033.8265 2349.4244 0.0000 0.0000 0.0000 -76914.6455 0.0000 -76914.6455 -76914.6455 0.0000 -4296.5800 -4299.2737 329585.6008 -4296.5800 -4299.2737 PRESSURE: 3029 -4436.75 -85.361 -56.6583 -85.361 -4473.76 -1.84522 -56.6583 -1.84522 -4010.67 GPRESSURE: 3029 -4430.24 -86.7103 -56.2905 -82.1797 -4467.37 -3.52724 -57.1465 2.70224 -4004.61 ENERGY: 3029 2597.1638 3620.2972 5546.2979 9.5645 -91038.4416 2349.9671 0.0000 0.0000 0.0000 -76915.1510 0.0000 -76915.1510 -76915.1510 0.0000 -4307.0593 -4300.7398 329585.6008 -4307.0593 -4300.7398 PRESSURE: 3030 -4465.59 -85.4982 -57.8381 -85.4982 -4499.64 -3.96058 -57.8381 -3.96058 -4027.5 GPRESSURE: 3030 -4434.67 -87.8902 -55.8059 -84.5489 -4474.12 -8.41355 -57.6904 1.07017 -4001.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2605.3822 3622.8399 5546.2309 9.6182 -91047.7706 2351.6812 0.0000 0.0000 0.0000 -76912.0182 0.0000 -76912.0182 -76912.0182 0.0000 -4330.9101 -4303.4047 329585.6008 -4330.9101 -4303.4047 LINE MINIMIZER BRACKET: DX 0.000530528 0.00106106 DU -0.50552 3.13283 DUDX -2186.65 332.052 5483.99 PRESSURE: 3031 -4435.02 -85.3391 -56.5907 -85.3391 -4472.24 -1.72961 -56.5907 -1.72961 -4009.73 GPRESSURE: 3031 -4429.96 -86.6215 -56.3282 -82.0112 -4466.94 -3.23718 -57.1189 2.78333 -4004.81 ENERGY: 3031 2596.7566 3620.1706 5546.3044 9.5633 -91037.8560 2349.8860 0.0000 0.0000 0.0000 -76915.1751 0.0000 -76915.1751 -76915.1751 0.0000 -4305.6651 -4300.5690 329585.6008 -4305.6651 -4300.5690 LINE MINIMIZER BRACKET: DX 0.000461978 6.85505e-05 DU -0.529629 0.0241088 DUDX -2186.65 4.86071 332.052 PRESSURE: 3032 -4433.88 -85.3191 -56.5341 -85.3191 -4471.18 -1.64144 -56.5341 -1.64144 -4009.1 GPRESSURE: 3032 -4429.77 -86.5558 -56.3424 -81.8933 -4466.61 -3.03218 -57.0901 2.84753 -4004.94 ENERGY: 3032 2596.4906 3620.0878 5546.3090 9.5627 -91037.4509 2349.8332 0.0000 0.0000 0.0000 -76915.1677 0.0000 -76915.1677 -76915.1677 0.0000 -4304.7218 -4300.4406 329585.6008 -4304.7218 -4300.4406 LINE MINIMIZER BRACKET: DX 4.61978e-05 6.85505e-05 DU -0.00745985 0.0241088 DUDX -215.477 4.86071 332.052 PRESSURE: 3033 -4434.9 -85.3392 -56.5846 -85.3392 -4472.13 -1.72263 -56.5846 -1.72263 -4009.67 GPRESSURE: 3033 -4429.93 -86.6166 -56.3291 -82.0013 -4466.9 -3.21786 -57.1155 2.78809 -4004.82 ENERGY: 3033 2596.7297 3620.1622 5546.3049 9.5633 -91037.8105 2349.8806 0.0000 0.0000 0.0000 -76915.1699 0.0000 -76915.1699 -76915.1699 0.0000 -4305.5645 -4300.5502 329585.6008 -4305.5645 -4300.5502 LINE MINIMIZER BRACKET: DX 4.61978e-06 6.85505e-05 DU -0.00526421 0.0241088 DUDX -17.1738 4.86071 332.052 PRESSURE: 3034 -4435.01 -85.3393 -56.5907 -85.3393 -4472.23 -1.72936 -56.5907 -1.72936 -4009.73 GPRESSURE: 3034 -4429.95 -86.6212 -56.329 -82.0104 -4466.94 -3.23582 -57.1193 2.78315 -4004.82 ENERGY: 3034 2596.7539 3620.1697 5546.3045 9.5633 -91037.8527 2349.8855 0.0000 0.0000 0.0000 -76915.1758 0.0000 -76915.1758 -76915.1758 0.0000 -4305.6563 -4300.5686 329585.6008 -4305.6563 -4300.5686 LINE MINIMIZER BRACKET: DX 4.1578e-06 4.61978e-07 DU -0.00595138 0.000687168 DUDX -17.1738 2.65441 4.86071 LINE MINIMIZER REDUCING GRADIENT FROM 4187.82 TO 4.18782 PRESSURE: 3035 -4436.16 -80.2653 -58.0072 -80.2653 -4468.33 -0.928798 -58.0072 -0.928798 -4020.88 GPRESSURE: 3035 -4428.09 -82.5536 -57.565 -78.6464 -4460.92 -3.2371 -58.763 3.83612 -4012.01 ENERGY: 3035 2596.6318 3620.0335 5546.1948 9.5065 -91039.5982 2350.4755 0.0000 0.0000 0.0000 -76916.7561 0.0000 -76916.7561 -76916.7561 0.0000 -4308.4556 -4300.3414 329585.6008 -4308.4556 -4300.3414 PRESSURE: 3036 -4438.26 -75.0827 -59.5012 -75.0827 -4465.49 -0.121045 -59.5012 -0.121045 -4032.98 GPRESSURE: 3036 -4426.29 -78.3686 -58.8906 -75.1613 -4455.04 -3.27 -60.4961 4.86798 -4019.22 ENERGY: 3036 2597.4868 3620.2278 5546.1029 9.4712 -91041.4448 2351.2284 0.0000 0.0000 0.0000 -76916.9276 0.0000 -76916.9276 -76916.9276 0.0000 -4312.2418 -4300.1841 329585.6008 -4312.2418 -4300.1841 PRESSURE: 3037 -4444.92 -64.7207 -62.4811 -64.7207 -4462.35 1.48974 -62.4811 1.48974 -4060.05 GPRESSURE: 3037 -4422.51 -69.985 -61.5665 -68.1446 -4442.99 -3.44754 -63.9921 6.83438 -4033.73 ENERGY: 3037 2602.1318 3621.6080 5545.9725 9.4656 -91045.2071 2353.2794 0.0000 0.0000 0.0000 -76912.7498 0.0000 -76912.7498 -76912.7498 0.0000 -4322.4410 -4299.7448 329585.6008 -4322.4410 -4299.7448 LINE MINIMIZER BRACKET: DX 0.000565278 0.00113056 DU -0.171514 4.17782 DUDX -1617.71 973.227 6235.88 PRESSURE: 3038 -4437.43 -77.0959 -58.9162 -77.0959 -4466.47 -0.433896 -58.9162 -0.433896 -4028.26 GPRESSURE: 3038 -4427.05 -80.002 -58.3698 -76.5317 -4457.29 -3.25806 -59.8182 4.47206 -4016.48 ENERGY: 3038 2597.0456 3620.1148 5546.1358 9.4821 -91040.7601 2350.9214 0.0000 0.0000 0.0000 -76917.0603 0.0000 -76917.0603 -76917.0603 0.0000 -4310.7195 -4300.2753 329585.6008 -4310.7195 -4300.2753 LINE MINIMIZER BRACKET: DX 0.000349813 0.000215465 DU -0.304204 0.13269 DUDX -1617.71 -17.0135 973.227 PRESSURE: 3039 -4437.5 -76.8895 -58.9765 -76.8895 -4466.37 -0.401864 -58.9765 -0.401864 -4028.72 GPRESSURE: 3039 -4426.97 -79.8335 -58.4227 -76.39 -4457.07 -3.25876 -59.8876 4.5125 -4016.75 ENERGY: 3039 2597.0833 3620.1239 5546.1324 9.4809 -91040.8238 2350.9510 0.0000 0.0000 0.0000 -76917.0522 0.0000 -76917.0522 -76917.0522 0.0000 -4310.8606 -4300.2612 329585.6008 -4310.8606 -4300.2612 LINE MINIMIZER BRACKET: DX 0.000349813 2.15465e-05 DU -0.304204 0.00811256 DUDX -1617.71 -17.0135 81.816 PRESSURE: 3040 -4437.44 -77.0714 -58.9244 -77.0714 -4466.46 -0.429928 -58.9244 -0.429928 -4028.31 GPRESSURE: 3040 -4427.04 -79.9812 -58.3772 -76.514 -4457.27 -3.25752 -59.8272 4.47696 -4016.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2597.0493 3620.1157 5546.1355 9.4820 -91040.7670 2350.9244 0.0000 0.0000 0.0000 -76917.0601 0.0000 -76917.0601 -76917.0601 0.0000 -4310.7343 -4300.2745 329585.6008 -4310.7343 -4300.2745 LINE MINIMIZER BRACKET: DX 0.000349813 2.15465e-06 DU -0.304204 0.000162157 DUDX -1617.71 -17.0135 -7.13753 PRESSURE: 3041 -4437.43 -77.0959 -58.9162 -77.0959 -4466.47 -0.433897 -58.9162 -0.433897 -4028.26 GPRESSURE: 3041 -4427.05 -80.002 -58.3697 -76.5317 -4457.29 -3.25805 -59.8182 4.47206 -4016.48 ENERGY: 3041 2597.0456 3620.1148 5546.1358 9.4821 -91040.7601 2350.9214 0.0000 0.0000 0.0000 -76917.0603 0.0000 -76917.0603 -76917.0603 0.0000 -4310.7195 -4300.2753 329585.6008 -4310.7195 -4300.2753 LINE MINIMIZER REDUCING GRADIENT FROM 3904.62 TO 3.90462 PRESSURE: 3042 -4433.63 -75.6119 -59.9019 -75.6119 -4460.91 -1.00469 -59.9019 -1.00469 -4016.47 GPRESSURE: 3042 -4428.69 -78.3276 -58.6771 -75.4711 -4457.3 -3.20324 -60.2992 4.17904 -4012.12 ENERGY: 3042 2594.7764 3619.1149 5545.9996 9.3921 -91039.3051 2351.3803 0.0000 0.0000 0.0000 -76918.6417 0.0000 -76918.6417 -76918.6417 0.0000 -4303.6692 -4299.3699 329585.6008 -4303.6692 -4299.3699 PRESSURE: 3043 -4430.69 -74.1285 -60.8619 -74.1285 -4456.11 -1.52196 -60.8619 -1.52196 -4005.48 GPRESSURE: 3043 -4430.37 -76.637 -58.977 -74.3938 -4457.17 -3.13088 -60.7689 3.91213 -4007.68 ENERGY: 3043 2593.3347 3618.4694 5545.8837 9.3281 -91037.8281 2351.9796 0.0000 0.0000 0.0000 -76918.8325 0.0000 -76918.8325 -76918.8325 0.0000 -4297.4276 -4298.4067 329585.6008 -4297.4276 -4298.4067 PRESSURE: 3044 -4427.69 -71.0809 -62.9207 -71.0809 -4449.28 -2.57257 -62.9207 -2.57257 -3986.26 GPRESSURE: 3044 -4434.08 -73.1139 -59.7589 -72.1007 -4456.96 -3.12799 -61.9024 3.24805 -3998.94 ENERGY: 3044 2592.9350 3618.2405 5545.7127 9.2785 -91035.1571 2353.6379 0.0000 0.0000 0.0000 -76915.3525 0.0000 -76915.3525 -76915.3525 0.0000 -4287.7419 -4296.6635 329585.6008 -4287.7419 -4296.6635 LINE MINIMIZER BRACKET: DX 0.000579349 0.0011587 DU -0.190771 3.48003 DUDX -1618.69 679.126 5325.69 PRESSURE: 3045 -4431.64 -74.6399 -60.551 -74.6399 -4457.66 -1.32692 -60.551 -1.32692 -4009.1 GPRESSURE: 3045 -4429.86 -77.2213 -58.8871 -74.7696 -4457.24 -3.12927 -60.62 4.02568 -4009.2 ENERGY: 3045 2593.7278 3618.6472 5545.9205 9.3467 -91038.3502 2351.7616 0.0000 0.0000 0.0000 -76918.9464 0.0000 -76918.9464 -76918.9464 0.0000 -4299.4658 -4298.7640 329585.6008 -4299.4658 -4298.7640 LINE MINIMIZER BRACKET: DX 0.000384264 0.000195084 DU -0.304664 0.113893 DUDX -1618.69 -96.2977 679.126 PRESSURE: 3046 -4431.55 -74.6003 -60.5714 -74.6003 -4457.5 -1.34975 -60.5714 -1.34975 -4008.73 GPRESSURE: 3046 -4429.91 -77.1738 -58.8856 -74.7425 -4457.24 -3.1316 -60.624 4.01151 -4009.03 ENERGY: 3046 2593.6843 3618.6277 5545.9167 9.3447 -91038.2971 2351.7826 0.0000 0.0000 0.0000 -76918.9411 0.0000 -76918.9411 -76918.9411 0.0000 -4299.2567 -4298.7277 329585.6008 -4299.2567 -4298.7277 LINE MINIMIZER BRACKET: DX 0.000384264 1.95084e-05 DU -0.304664 0.00526864 DUDX -1618.69 -96.2977 -18.836 PRESSURE: 3047 -4431.64 -74.6399 -60.551 -74.6399 -4457.66 -1.32692 -60.551 -1.32692 -4009.1 GPRESSURE: 3047 -4429.86 -77.2213 -58.8871 -74.7696 -4457.24 -3.12926 -60.62 4.02567 -4009.2 ENERGY: 3047 2593.7278 3618.6472 5545.9205 9.3467 -91038.3502 2351.7616 0.0000 0.0000 0.0000 -76918.9464 0.0000 -76918.9464 -76918.9464 0.0000 -4299.4658 -4298.7640 329585.6008 -4299.4658 -4298.7640 LINE MINIMIZER REDUCING GRADIENT FROM 3245.86 TO 3.24586 PRESSURE: 3048 -4430.24 -77.3809 -60.9962 -77.3809 -4457.48 -3.41443 -60.9962 -3.41443 -4001.95 GPRESSURE: 3048 -4429.86 -78.6303 -58.9748 -76.6853 -4460.1 -4.59533 -60.5914 1.80852 -4006.4 ENERGY: 3048 2592.8370 3617.7825 5545.8558 9.2937 -91038.5085 2352.3340 0.0000 0.0000 0.0000 -76920.4054 0.0000 -76920.4054 -76920.4054 0.0000 -4296.5587 -4298.7864 329585.6008 -4296.5587 -4298.7864 PRESSURE: 3049 -4429.58 -80.1036 -61.4893 -80.1036 -4458.14 -5.49544 -61.4893 -5.49544 -3995.6 GPRESSURE: 3049 -4429.89 -80.014 -59.1161 -78.5739 -4463.03 -6.07651 -60.6206 -0.424365 -4003.67 ENERGY: 3049 2592.6281 3617.1759 5545.8029 9.2557 -91038.7278 2353.0056 0.0000 0.0000 0.0000 -76920.8596 0.0000 -76920.8596 -76920.8596 0.0000 -4294.4394 -4298.8632 329585.6008 -4294.4394 -4298.8632 PRESSURE: 3050 -4430.71 -85.5462 -62.3926 -85.5462 -4461.68 -9.75188 -62.3926 -9.75188 -3985.38 GPRESSURE: 3050 -4430.32 -82.7521 -59.3411 -82.3119 -4468.76 -9.20267 -60.6239 -5.04242 -3998.5 TIMING: 3050 CPU: 31.432, 0.0102409/step Wall: 31.432, 0.0102409/step, 0.00270246 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050 2594.2600 3616.7361 5545.7330 9.2246 -91039.3855 2354.6618 0.0000 0.0000 0.0000 -76918.7700 0.0000 -76918.7700 -76918.7700 0.0000 -4292.5898 -4299.1940 329585.6008 -4292.5898 -4299.1940 LINE MINIMIZER BRACKET: DX 0.000633004 0.00126601 DU -0.454134 2.08953 DUDX -1611.26 28.8151 3331.35 PRESSURE: 3051 -4429.64 -79.8346 -61.4283 -79.8346 -4458.08 -5.28272 -61.4283 -5.28272 -3996.24 GPRESSURE: 3051 -4429.92 -79.8791 -59.0906 -78.3888 -4462.78 -5.92375 -60.6042 -0.194523 -4003.98 ENERGY: 3051 2592.6183 3617.2250 5545.8077 9.2588 -91038.7363 2352.9339 0.0000 0.0000 0.0000 -76920.8926 0.0000 -76920.8926 -76920.8926 0.0000 -4294.6549 -4298.8926 329585.6008 -4294.6549 -4298.8926 LINE MINIMIZER BRACKET: DX 0.000569704 6.33004e-05 DU -0.487188 0.0330532 DUDX -1611.26 -135.496 28.8151 PRESSURE: 3052 -4429.64 -79.862 -61.4347 -79.862 -4458.08 -5.30637 -61.4347 -5.30637 -3996.18 GPRESSURE: 3052 -4429.92 -79.8927 -59.0934 -78.4073 -4462.8 -5.94152 -60.6062 -0.219228 -4003.95 ENERGY: 3052 2592.6190 3617.2198 5545.8072 9.2585 -91038.7358 2352.9412 0.0000 0.0000 0.0000 -76920.8901 0.0000 -76920.8901 -76920.8901 0.0000 -4294.6328 -4298.8901 329585.6008 -4294.6328 -4298.8901 LINE MINIMIZER BRACKET: DX 0.000569704 6.52081e-06 DU -0.487188 0.0025195 DUDX -1611.26 -135.496 -118.559 PRESSURE: 3053 -4429.64 -79.8346 -61.4283 -79.8346 -4458.08 -5.28272 -61.4283 -5.28272 -3996.24 GPRESSURE: 3053 -4429.92 -79.8791 -59.0906 -78.3888 -4462.78 -5.92375 -60.6043 -0.19452 -4003.98 ENERGY: 3053 2592.6183 3617.2250 5545.8077 9.2588 -91038.7363 2352.9339 0.0000 0.0000 0.0000 -76920.8926 0.0000 -76920.8926 -76920.8926 0.0000 -4294.6549 -4298.8926 329585.6008 -4294.6549 -4298.8926 LINE MINIMIZER REDUCING GRADIENT FROM 4229.14 TO 4.22914 PRESSURE: 3054 -4434.88 -77.7365 -62.9643 -77.7365 -4459.58 -5.28706 -62.9643 -5.28706 -4006.16 GPRESSURE: 3054 -4429.51 -77.1902 -61.6853 -76.3363 -4459.8 -6.01044 -62.4077 -1.06254 -4008.48 ENERGY: 3054 2593.9630 3617.2342 5545.7902 9.2868 -91042.5909 2353.6390 0.0000 0.0000 0.0000 -76922.6778 0.0000 -76922.6778 -76922.6778 0.0000 -4300.2066 -4299.2672 329585.6008 -4300.2066 -4299.2672 PRESSURE: 3055 -4440.94 -75.6706 -64.4028 -75.6706 -4461.97 -5.21924 -64.4028 -5.21924 -4016.97 GPRESSURE: 3055 -4429.03 -74.5183 -64.2025 -74.3015 -4456.74 -6.05536 -64.1322 -1.87507 -4012.93 ENERGY: 3055 2596.0864 3617.5126 5545.7879 9.3350 -91046.3951 2354.4547 0.0000 0.0000 0.0000 -76923.2186 0.0000 -76923.2186 -76923.2186 0.0000 -4306.6280 -4299.5657 329585.6008 -4306.6280 -4299.5657 PRESSURE: 3056 -4455.85 -71.6085 -67.2478 -71.6085 -4470.19 -4.99427 -67.2478 -4.99427 -4041.46 GPRESSURE: 3056 -4428.15 -69.2324 -69.2364 -70.2901 -4451.05 -6.13756 -67.6116 -3.49873 -4021.88 ENERGY: 3056 2602.6807 3618.8773 5545.8285 9.4927 -91054.2218 2356.4315 0.0000 0.0000 0.0000 -76920.9111 0.0000 -76920.9111 -76920.9111 0.0000 -4322.5012 -4300.3625 329585.6008 -4322.5012 -4300.3625 LINE MINIMIZER BRACKET: DX 0.000551262 0.00110252 DU -0.540793 2.30746 DUDX -2129.76 -21.4005 4232.25 PRESSURE: 3057 -4442.3 -75.2518 -64.7091 -75.2518 -4462.61 -5.21136 -64.7091 -5.21136 -4019.22 GPRESSURE: 3057 -4428.98 -73.9792 -64.7243 -73.8899 -4456.16 -6.0713 -64.4976 -2.04735 -4013.8 ENERGY: 3057 2596.6047 3617.6006 5545.7892 9.3471 -91047.1747 2354.6314 0.0000 0.0000 0.0000 -76923.2016 0.0000 -76923.2016 -76923.2016 0.0000 -4308.0454 -4299.6455 329585.6008 -4308.0454 -4299.6455 LINE MINIMIZER BRACKET: DX 0.000551262 0.000110252 DU -0.540793 0.0169265 DUDX -2129.76 -21.4005 401.877 PRESSURE: 3058 -4441.09 -75.6343 -64.4403 -75.6343 -4462.03 -5.22302 -64.4403 -5.22302 -4017.19 GPRESSURE: 3058 -4429.04 -74.4694 -64.2622 -74.2662 -4456.68 -6.06201 -64.1761 -1.89684 -4013.02 ENERGY: 3058 2596.1368 3617.5210 5545.7880 9.3362 -91046.4752 2354.4721 0.0000 0.0000 0.0000 -76923.2211 0.0000 -76923.2211 -76923.2211 0.0000 -4306.7706 -4299.5758 329585.6008 -4306.7706 -4299.5758 LINE MINIMIZER BRACKET: DX 1.10252e-05 9.92272e-05 DU -0.00259353 0.0195201 DUDX -21.4005 20.9141 401.877 PRESSURE: 3059 -4441.07 -75.6391 -64.4351 -75.6391 -4462.03 -5.21941 -64.4351 -5.21941 -4017.17 GPRESSURE: 3059 -4429.03 -74.4756 -64.2549 -74.271 -4456.68 -6.05801 -64.1702 -1.89145 -4013.01 ENERGY: 3059 2596.1318 3617.5201 5545.7879 9.3361 -91046.4685 2354.4704 0.0000 0.0000 0.0000 -76923.2222 0.0000 -76923.2222 -76923.2222 0.0000 -4306.7578 -4299.5763 329585.6008 -4306.7578 -4299.5763 LINE MINIMIZER BRACKET: DX 9.92272e-06 1.10252e-06 DU -0.00366413 0.0010706 DUDX -21.4005 16.6805 20.9141 PRESSURE: 3060 -4441.07 -75.6417 -64.4339 -75.6417 -4462.03 -5.21808 -64.4339 -5.21808 -4017.16 GPRESSURE: 3060 -4429.04 -74.4795 -64.2515 -74.2734 -4456.7 -6.05654 -64.1687 -1.88852 -4013.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2596.1272 3617.5194 5545.7879 9.3360 -91046.4666 2354.4688 0.0000 0.0000 0.0000 -76923.2273 0.0000 -76923.2273 -76923.2273 0.0000 -4306.7512 -4299.5818 329585.6008 -4306.7512 -4299.5818 LINE MINIMIZER BRACKET: DX 8.93045e-06 9.92272e-07 DU -0.00873171 0.00506758 DUDX -21.4005 12.8824 16.6805 PRESSURE: 3061 -4441.06 -75.6426 -64.4309 -75.6426 -4462.02 -5.21889 -64.4309 -5.21889 -4017.14 GPRESSURE: 3061 -4429.04 -74.4814 -64.2468 -74.274 -4456.7 -6.05703 -64.1652 -1.88792 -4013 ENERGY: 3061 2596.1231 3617.5187 5545.7879 9.3359 -91046.4597 2354.4674 0.0000 0.0000 0.0000 -76923.2267 0.0000 -76923.2267 -76923.2267 0.0000 -4306.7392 -4299.5804 329585.6008 -4306.7392 -4299.5804 LINE MINIMIZER BRACKET: DX 8.93045e-07 9.92272e-07 DU -0.000603922 0.00506758 DUDX 9.45828 12.8824 16.6805 PRESSURE: 3062 -4441.07 -75.6417 -64.4339 -75.6417 -4462.03 -5.21808 -64.4339 -5.21808 -4017.16 GPRESSURE: 3062 -4429.04 -74.4795 -64.2515 -74.2734 -4456.7 -6.05653 -64.1687 -1.88853 -4013.01 ENERGY: 3062 2596.1272 3617.5194 5545.7879 9.3360 -91046.4666 2354.4688 0.0000 0.0000 0.0000 -76923.2273 0.0000 -76923.2273 -76923.2273 0.0000 -4306.7512 -4299.5818 329585.6008 -4306.7512 -4299.5818 LINE MINIMIZER REDUCING GRADIENT FROM 4811.62 TO 4.81162 PRESSURE: 3063 -4447.67 -74.8848 -62.1201 -74.8848 -4467.46 -4.75935 -62.1201 -4.75935 -4013.06 GPRESSURE: 3063 -4431.99 -74.0302 -62.942 -74.6028 -4457.7 -5.68279 -61.8383 -2.38741 -4005.16 ENERGY: 3063 2597.4563 3617.6507 5545.7290 9.4276 -91050.1190 2354.8551 0.0000 0.0000 0.0000 -76925.0003 0.0000 -76925.0003 -76925.0003 0.0000 -4309.3969 -4298.2852 329585.6008 -4309.3969 -4298.2852 PRESSURE: 3064 -4455.61 -74.2078 -59.7759 -74.2078 -4473.99 -4.18292 -59.7759 -4.18292 -4010.3 GPRESSURE: 3064 -4435.18 -73.6497 -61.6233 -75.002 -4458.61 -5.22833 -59.4979 -2.79468 -3997.52 ENERGY: 3064 2599.6504 3618.0283 5545.6859 9.5400 -91053.8924 2355.3711 0.0000 0.0000 0.0000 -76925.6167 0.0000 -76925.6167 -76925.6167 0.0000 -4313.3023 -4297.1045 329585.6008 -4313.3023 -4297.1045 PRESSURE: 3065 -4474.68 -72.9546 -55.1531 -72.9546 -4490.69 -3.01077 -55.1531 -3.01077 -4008.35 GPRESSURE: 3065 -4441.47 -72.9402 -59.0884 -75.8633 -4460.45 -4.40941 -54.9319 -3.69484 -3982.4 ENERGY: 3065 2606.6443 3619.5231 5545.6476 9.8266 -91061.5401 2356.8060 0.0000 0.0000 0.0000 -76923.0926 0.0000 -76923.0926 -76923.0926 0.0000 -4324.5716 -4294.7710 329585.6008 -4324.5716 -4294.7710 LINE MINIMIZER BRACKET: DX 0.000504167 0.00100833 DU -0.616442 2.52419 DUDX -2361.86 97.2204 5058.06 PRESSURE: 3066 -4454.77 -74.268 -60.0141 -74.268 -4473.29 -4.22098 -60.0141 -4.22098 -4010.53 GPRESSURE: 3066 -4434.87 -73.6806 -61.7584 -74.9542 -4458.52 -5.25223 -59.7356 -2.73388 -3998.29 ENERGY: 3066 2599.3920 3617.9795 5545.6895 9.5278 -91053.5166 2355.3135 0.0000 0.0000 0.0000 -76925.6142 0.0000 -76925.6142 -76925.6142 0.0000 -4312.8633 -4297.2258 329585.6008 -4312.8633 -4297.2258 LINE MINIMIZER BRACKET: DX 5.04167e-05 0.00100833 DU -0.00250212 2.52419 DUDX -149.178 97.2204 5058.06 PRESSURE: 3067 -4455.34 -74.2239 -59.8532 -74.2239 -4473.73 -4.19487 -59.8532 -4.19487 -4010.38 GPRESSURE: 3067 -4435.09 -73.6564 -61.666 -74.9824 -4458.56 -5.23563 -59.5743 -2.77298 -3997.78 ENERGY: 3067 2599.5639 3618.0119 5545.6871 9.5359 -91053.7646 2355.3519 0.0000 0.0000 0.0000 -76925.6139 0.0000 -76925.6139 -76925.6139 0.0000 -4313.1517 -4297.1409 329585.6008 -4313.1517 -4297.1409 LINE MINIMIZER BRACKET: DX 1.6689e-05 0.00100833 DU -0.00282958 2.52419 DUDX 15.6262 97.2204 5058.06 PRESSURE: 3068 -4455.61 -74.2078 -59.7759 -74.2078 -4473.99 -4.18292 -59.7759 -4.18292 -4010.3 GPRESSURE: 3068 -4435.18 -73.6497 -61.6233 -75.002 -4458.61 -5.22833 -59.4979 -2.79467 -3997.52 ENERGY: 3068 2599.6504 3618.0283 5545.6859 9.5400 -91053.8924 2355.3711 0.0000 0.0000 0.0000 -76925.6168 0.0000 -76925.6168 -76925.6168 0.0000 -4313.3023 -4297.1045 329585.6008 -4313.3023 -4297.1045 LINE MINIMIZER REDUCING GRADIENT FROM 4543.56 TO 4.54356 PRESSURE: 3069 -4446.01 -74.1993 -58.4324 -74.1993 -4465.49 -5.53376 -58.4324 -5.53376 -4000.35 GPRESSURE: 3069 -4432.23 -73.6868 -59.7197 -75.8377 -4455.3 -6.14224 -57.7105 -4.05105 -3992.26 ENERGY: 3069 2597.8456 3617.6206 5545.5681 9.6081 -91053.4687 2355.4936 0.0000 0.0000 0.0000 -76927.3326 0.0000 -76927.3326 -76927.3326 0.0000 -4303.9498 -4293.2607 329585.6008 -4303.9498 -4293.2607 PRESSURE: 3070 -4437.59 -74.2715 -57.067 -74.2715 -4458.12 -6.95882 -57.067 -6.95882 -3991.58 GPRESSURE: 3070 -4429.4 -73.7839 -57.8043 -76.7345 -4451.97 -7.17073 -55.9249 -5.42027 -3987.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2596.9385 3617.4466 5545.4649 9.6954 -91053.1177 2355.7423 0.0000 0.0000 0.0000 -76927.8301 0.0000 -76927.8301 -76927.8301 0.0000 -4295.7619 -4289.4785 329585.6008 -4295.7619 -4289.4785 PRESSURE: 3071 -4424 -74.4964 -54.1576 -74.4964 -4446.97 -9.55692 -54.1576 -9.55692 -3976.93 GPRESSURE: 3071 -4423.82 -74.0383 -53.8185 -78.5944 -4445.44 -9.06128 -52.2087 -8.00112 -3976.28 ENERGY: 3071 2597.8204 3617.7995 5545.3021 9.9277 -91052.4367 2356.6321 0.0000 0.0000 0.0000 -76924.9549 0.0000 -76924.9549 -76924.9549 0.0000 -4282.6347 -4281.8487 329585.6008 -4282.6347 -4281.8487 LINE MINIMIZER BRACKET: DX 0.000511987 0.00102397 DU -0.497456 2.87516 DUDX -2110.52 328.241 5235.48 PRESSURE: 3072 -4438.55 -74.2475 -57.2323 -74.2475 -4458.97 -6.78579 -57.2323 -6.78579 -3992.64 GPRESSURE: 3072 -4429.72 -73.7551 -58.0384 -76.6078 -4452.37 -7.04681 -56.1421 -5.25393 -3987.74 ENERGY: 3072 2597.0036 3617.4556 5545.4771 9.6833 -91053.1485 2355.7038 0.0000 0.0000 0.0000 -76927.8251 0.0000 -76927.8251 -76927.8251 0.0000 -4296.7204 -4289.9420 329585.6008 -4296.7204 -4289.9420 LINE MINIMIZER BRACKET: DX 6.46437e-05 0.00102397 DU -0.0049909 2.87516 DUDX 19.9192 328.241 5235.48 PRESSURE: 3073 -4437.59 -74.2715 -57.067 -74.2715 -4458.12 -6.95882 -57.067 -6.95882 -3991.58 GPRESSURE: 3073 -4429.4 -73.7839 -57.8043 -76.7345 -4451.97 -7.17073 -55.9249 -5.42028 -3987.07 ENERGY: 3073 2596.9385 3617.4466 5545.4649 9.6954 -91053.1178 2355.7423 0.0000 0.0000 0.0000 -76927.8301 0.0000 -76927.8301 -76927.8301 0.0000 -4295.7619 -4289.4785 329585.6008 -4295.7619 -4289.4785 LINE MINIMIZER REDUCING GRADIENT FROM 4430.1 TO 4.4301 PRESSURE: 3074 -4426.78 -73.4478 -59.0083 -73.4478 -4447.39 -5.71767 -59.0083 -5.71767 -3991.24 GPRESSURE: 3074 -4426.93 -72.6803 -59.5112 -76.2576 -4449.24 -5.27616 -57.9672 -3.72939 -3992.18 ENERGY: 3074 2594.4562 3617.2233 5545.3818 9.6787 -91052.3880 2356.1177 0.0000 0.0000 0.0000 -76929.5303 0.0000 -76929.5303 -76929.5303 0.0000 -4288.4715 -4289.4517 329585.6008 -4288.4715 -4289.4517 PRESSURE: 3075 -4416.97 -72.6341 -60.938 -72.6341 -4437.73 -4.48336 -60.938 -4.48336 -3991.92 GPRESSURE: 3075 -4424.38 -71.5734 -61.209 -75.782 -4446.44 -3.4277 -60.0079 -2.08567 -3997.21 ENERGY: 3075 2592.7224 3617.2398 5545.3113 9.6798 -91051.6380 2356.6273 0.0000 0.0000 0.0000 -76930.0574 0.0000 -76930.0574 -76930.0574 0.0000 -4282.2072 -4289.3438 329585.6008 -4282.2072 -4289.3438 PRESSURE: 3076 -4400.48 -71.05 -64.8104 -71.05 -4422.03 -1.87541 -64.8104 -1.87541 -3996.65 GPRESSURE: 3076 -4419.18 -69.363 -64.6069 -74.8534 -4441 0.291532 -64.1022 1.24315 -4007.31 ENERGY: 3076 2591.5078 3617.9934 5545.2079 9.7354 -91050.3422 2358.0664 0.0000 0.0000 0.0000 -76927.8313 0.0000 -76927.8313 -76927.8313 0.0000 -4273.0515 -4289.1611 329585.6008 -4273.0515 -4289.1611 LINE MINIMIZER BRACKET: DX 0.00050138 0.00100276 DU -0.527106 2.22611 DUDX -2237.46 -34.8071 4414.41 PRESSURE: 3077 -4415.13 -72.4646 -61.3127 -72.4646 -4435.98 -4.23313 -61.3127 -4.23313 -3992.19 GPRESSURE: 3077 -4423.86 -71.3434 -61.5389 -75.6799 -4445.92 -3.05754 -60.405 -1.75857 -3998.22 ENERGY: 3077 2592.4656 3617.2718 5545.2987 9.6822 -91051.5042 2356.7457 0.0000 0.0000 0.0000 -76930.0401 0.0000 -76930.0401 -76930.0401 0.0000 -4281.0989 -4289.3326 329585.6008 -4281.0989 -4289.3326 LINE MINIMIZER BRACKET: DX 0.00050138 0.000100276 DU -0.527106 0.0172412 DUDX -2237.46 -34.8071 407.392 PRESSURE: 3078 -4416.76 -72.622 -60.9791 -72.622 -4437.57 -4.45572 -60.9791 -4.45572 -3991.93 GPRESSURE: 3078 -4424.31 -71.5553 -61.2455 -75.7761 -4446.4 -3.38862 -60.0515 -2.04983 -3997.3 ENERGY: 3078 2592.6954 3617.2425 5545.3100 9.6800 -91051.6192 2356.6389 0.0000 0.0000 0.0000 -76930.0523 0.0000 -76930.0523 -76930.0523 0.0000 -4282.0881 -4289.3368 329585.6008 -4282.0881 -4289.3368 LINE MINIMIZER BRACKET: DX 0.00050138 1.00276e-05 DU -0.527106 0.00511057 DUDX -2237.46 -34.8071 9.41059 PRESSURE: 3079 -4416.95 -72.6345 -60.9424 -72.6345 -4437.72 -4.48252 -60.9424 -4.48252 -3991.92 GPRESSURE: 3079 -4424.37 -71.5732 -61.213 -75.7831 -4446.44 -3.42563 -60.0126 -2.08403 -3997.22 ENERGY: 3079 2592.7197 3617.2400 5545.3112 9.6798 -91051.6390 2356.6285 0.0000 0.0000 0.0000 -76930.0597 0.0000 -76930.0597 -76930.0597 0.0000 -4282.1986 -4289.3463 329585.6008 -4282.1986 -4289.3463 LINE MINIMIZER BRACKET: DX 1.00276e-06 9.02484e-06 DU -0.0023136 0.00742417 DUDX -34.8071 -30.3863 9.41059 PRESSURE: 3080 -4416.93 -72.6309 -60.946 -72.6309 -4437.72 -4.47911 -60.946 -4.47911 -3991.92 GPRESSURE: 3080 -4424.37 -71.5691 -61.2161 -75.78 -4446.44 -3.42123 -60.0162 -2.08005 -3997.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2592.7173 3617.2403 5545.3111 9.6799 -91051.6395 2356.6295 0.0000 0.0000 0.0000 -76930.0615 0.0000 -76930.0615 -76930.0615 0.0000 -4282.1905 -4289.3483 329585.6008 -4282.1905 -4289.3483 LINE MINIMIZER BRACKET: DX 9.02484e-07 8.12236e-06 DU -0.00180229 0.00922646 DUDX -30.3863 -26.3715 9.41059 PRESSURE: 3081 -4416.92 -72.6304 -60.9499 -72.6304 -4437.7 -4.47629 -60.9499 -4.47629 -3991.92 GPRESSURE: 3081 -4424.37 -71.5682 -61.2196 -75.7799 -4446.44 -3.41749 -60.0202 -2.0766 -3997.24 ENERGY: 3081 2592.7151 3617.2405 5545.3110 9.6799 -91051.6377 2356.6305 0.0000 0.0000 0.0000 -76930.0608 0.0000 -76930.0608 -76930.0608 0.0000 -4282.1805 -4289.3475 329585.6008 -4282.1805 -4289.3475 LINE MINIMIZER BRACKET: DX 9.02484e-07 8.12236e-07 DU -0.00180229 0.000650348 DUDX -30.3863 -26.3715 -22.7941 PRESSURE: 3082 -4416.93 -72.6309 -60.946 -72.6309 -4437.72 -4.47911 -60.946 -4.47911 -3991.92 GPRESSURE: 3082 -4424.37 -71.5691 -61.2161 -75.78 -4446.44 -3.42123 -60.0162 -2.08004 -3997.23 ENERGY: 3082 2592.7173 3617.2403 5545.3111 9.6799 -91051.6395 2356.6295 0.0000 0.0000 0.0000 -76930.0615 0.0000 -76930.0615 -76930.0615 0.0000 -4282.1905 -4289.3483 329585.6008 -4282.1905 -4289.3483 LINE MINIMIZER REDUCING GRADIENT FROM 4087.42 TO 4.08742 PRESSURE: 3083 -4419.02 -71.8288 -61.0154 -71.8288 -4442.22 -4.20884 -61.0154 -4.20884 -3990.38 GPRESSURE: 3083 -4424.98 -71.2055 -62.2427 -75.3731 -4449.75 -2.98482 -60.5441 -2.34285 -3994.16 ENERGY: 3083 2593.6176 3617.5506 5545.2927 9.5583 -91054.8267 2357.1540 0.0000 0.0000 0.0000 -76931.6536 0.0000 -76931.6536 -76931.6536 0.0000 -4283.8748 -4289.6317 329585.6008 -4283.8748 -4289.6317 PRESSURE: 3084 -4421.99 -71.0371 -61.0761 -71.0371 -4447.62 -3.8641 -61.0761 -3.8641 -3989.72 GPRESSURE: 3084 -4425.56 -70.8379 -63.2473 -74.9646 -4453.01 -2.52162 -61.0574 -2.57051 -3991.02 ENERGY: 3084 2595.3596 3618.1515 5545.2903 9.4552 -91057.9921 2357.7990 0.0000 0.0000 0.0000 -76931.9365 0.0000 -76931.9365 -76931.9365 0.0000 -4286.4440 -4289.8607 329585.6008 -4286.4440 -4289.8607 PRESSURE: 3085 -4430.91 -69.5153 -61.1465 -69.5153 -4461.24 -3.27429 -61.1465 -3.27429 -3991.43 GPRESSURE: 3085 -4426.95 -70.133 -65.1568 -74.1798 -4459.5 -1.83404 -61.9982 -3.2671 -3984.96 ENERGY: 3085 2601.3781 3620.2257 5545.3336 9.3049 -91064.5135 2359.4645 0.0000 0.0000 0.0000 -76928.8067 0.0000 -76928.8067 -76928.8067 0.0000 -4294.5259 -4290.4723 329585.6008 -4294.5259 -4290.4723 LINE MINIMIZER BRACKET: DX 0.000538442 0.00107688 DU -0.282915 3.1298 DUDX -1785.96 524.082 5182.26 PRESSURE: 3086 -4421.18 -71.2246 -61.0668 -71.2246 -4446.17 -3.97168 -61.0668 -3.97168 -3989.81 GPRESSURE: 3086 -4425.43 -70.9197 -63.0053 -75.057 -4452.19 -2.65411 -60.9359 -2.53197 -3991.81 ENERGY: 3086 2594.8457 3617.9742 5545.2894 9.4792 -91057.2051 2357.6265 0.0000 0.0000 0.0000 -76931.9901 0.0000 -76931.9901 -76931.9901 0.0000 -4285.7214 -4289.8101 329585.6008 -4285.7214 -4289.8101 LINE MINIMIZER BRACKET: DX 0.000404005 0.000134437 DU -0.336555 0.0536398 DUDX -1785.96 -53.6393 524.082 PRESSURE: 3087 -4421.25 -71.2099 -61.0559 -71.2099 -4446.31 -3.95872 -61.0559 -3.95872 -3989.8 GPRESSURE: 3087 -4425.43 -70.9157 -63.0171 -75.0517 -4452.26 -2.6386 -60.9365 -2.53374 -3991.74 ENERGY: 3087 2594.8948 3617.9911 5545.2894 9.4768 -91057.2805 2357.6434 0.0000 0.0000 0.0000 -76931.9850 0.0000 -76931.9850 -76931.9850 0.0000 -4285.7871 -4289.8107 329585.6008 -4285.7871 -4289.8107 LINE MINIMIZER BRACKET: DX 0.000404005 1.34437e-05 DU -0.336555 0.00509367 DUDX -1785.96 -53.6393 4.06278 LINE MINIMIZER REDUCING GRADIENT FROM 4151.98 TO 4.15198 PRESSURE: 3088 -4425.08 -71.687 -61.9172 -71.687 -4453.79 -4.53593 -61.9172 -4.53593 -3998.1 GPRESSURE: 3088 -4424.08 -72.2294 -63.7708 -75.9128 -4453.94 -3.32758 -62.088 -4.15477 -3993.91 ENERGY: 3088 2596.6235 3618.6857 5545.2858 9.3684 -91061.7698 2358.2422 0.0000 0.0000 0.0000 -76933.5642 0.0000 -76933.5642 -76933.5642 0.0000 -4292.3243 -4290.6400 329585.6008 -4292.3243 -4290.6400 PRESSURE: 3089 -4429.82 -72.1507 -62.7339 -72.1507 -4462.13 -5.105 -62.7339 -5.105 -4007.35 GPRESSURE: 3089 -4422.72 -73.5048 -64.4546 -76.7358 -4455.52 -4.05543 -63.1796 -5.82061 -3996.06 ENERGY: 3089 2599.1905 3619.6828 5545.2984 9.2830 -91066.2527 2358.9672 0.0000 0.0000 0.0000 -76933.8308 0.0000 -76933.8308 -76933.8308 0.0000 -4299.7696 -4291.4345 329585.6008 -4299.7696 -4291.4345 PRESSURE: 3090 -4442.17 -73.46 -64.5408 -73.46 -4481.69 -6.06539 -64.5408 -6.06539 -4028.65 GPRESSURE: 3090 -4420.13 -76.378 -65.9027 -78.708 -4458.68 -5.46825 -65.4786 -9.12917 -4000.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2606.8505 3622.5852 5545.3723 9.1813 -91075.3086 2360.8098 0.0000 0.0000 0.0000 -76930.5094 0.0000 -76930.5094 -76930.5094 0.0000 -4317.5025 -4293.0305 329585.6008 -4317.5025 -4293.0305 LINE MINIMIZER BRACKET: DX 0.000526742 0.00105348 DU -0.266561 3.32138 DUDX -1765.3 631.534 5466.02 PRESSURE: 3091 -4428.38 -71.9991 -62.4971 -71.9991 -4459.69 -4.92116 -62.4971 -4.92116 -4004.62 GPRESSURE: 3091 -4423.06 -73.1303 -64.258 -76.4843 -4455.05 -3.82381 -62.8685 -5.3259 -3995.4 ENERGY: 3091 2598.3938 3619.3757 5545.2933 9.3044 -91064.9683 2358.7531 0.0000 0.0000 0.0000 -76933.8480 0.0000 -76933.8480 -76933.8480 0.0000 -4297.5643 -4291.1699 329585.6008 -4297.5643 -4291.1699 LINE MINIMIZER BRACKET: DX 0.000380531 0.000146211 DU -0.283809 0.0172483 DUDX -1765.3 -34.9619 631.534 PRESSURE: 3092 -4428.54 -72.0092 -62.5272 -72.0092 -4459.97 -4.94373 -62.5272 -4.94373 -4004.93 GPRESSURE: 3092 -4423.03 -73.1674 -64.2835 -76.5051 -4455.1 -3.85153 -62.9071 -5.38413 -3995.48 ENERGY: 3092 2598.4816 3619.4096 5545.2938 9.3018 -91065.1164 2358.7771 0.0000 0.0000 0.0000 -76933.8524 0.0000 -76933.8524 -76933.8524 0.0000 -4297.8143 -4291.2015 329585.6008 -4297.8143 -4291.2015 LINE MINIMIZER BRACKET: DX 1.67128e-05 0.000129498 DU -0.00437691 0.0216252 DUDX -34.9619 41.17 631.534 PRESSURE: 3093 -4428.52 -72.0113 -62.526 -72.0113 -4459.94 -4.94106 -62.526 -4.94106 -4004.9 GPRESSURE: 3093 -4423.03 -73.1669 -64.2827 -76.506 -4455.09 -3.84833 -62.9051 -5.37786 -3995.47 ENERGY: 3093 2598.4728 3619.4062 5545.2938 9.3021 -91065.1000 2358.7747 0.0000 0.0000 0.0000 -76933.8505 0.0000 -76933.8505 -76933.8505 0.0000 -4297.7875 -4291.1965 329585.6008 -4297.7875 -4291.1965 LINE MINIMIZER BRACKET: DX 1.67128e-06 0.000129498 DU -0.00188951 0.0216252 DUDX 33.5557 41.17 631.534 PRESSURE: 3094 -4428.54 -72.0092 -62.5272 -72.0092 -4459.97 -4.94373 -62.5272 -4.94373 -4004.93 GPRESSURE: 3094 -4423.03 -73.1674 -64.2834 -76.5051 -4455.1 -3.85154 -62.9071 -5.38413 -3995.48 ENERGY: 3094 2598.4816 3619.4096 5545.2938 9.3018 -91065.1164 2358.7771 0.0000 0.0000 0.0000 -76933.8524 0.0000 -76933.8524 -76933.8524 0.0000 -4297.8143 -4291.2015 329585.6008 -4297.8143 -4291.2015 LINE MINIMIZER REDUCING GRADIENT FROM 3578.21 TO 3.57821 PRESSURE: 3095 -4427.22 -73.1935 -62.5648 -73.1935 -4462.17 -2.34233 -62.5648 -2.34233 -4010.42 GPRESSURE: 3095 -4423.07 -74.2836 -63.4446 -77.3903 -4457.53 -0.659636 -63.227 -2.61297 -4001.96 ENERGY: 3095 2597.5864 3619.3462 5545.2680 9.2949 -91066.1094 2359.2810 0.0000 0.0000 0.0000 -76935.3330 0.0000 -76935.3330 -76935.3330 0.0000 -4299.9385 -4294.1868 329585.6008 -4299.9385 -4294.1868 PRESSURE: 3096 -4426.74 -74.3641 -62.5986 -74.3641 -4465.26 0.316493 -62.5986 0.316493 -4016.82 GPRESSURE: 3096 -4423.16 -75.3608 -62.5723 -78.2258 -4460.01 2.5511 -63.5088 0.180911 -4008.51 ENERGY: 3096 2597.3035 3619.5003 5545.2547 9.2999 -91067.1791 2359.8899 0.0000 0.0000 0.0000 -76935.9308 0.0000 -76935.9308 -76935.9308 0.0000 -4302.9393 -4297.2296 329585.6008 -4302.9393 -4297.2296 PRESSURE: 3097 -4428.09 -76.8745 -62.8325 -76.8745 -4474.08 5.63683 -62.8325 5.63683 -4032.13 GPRESSURE: 3097 -4423.32 -77.6093 -60.857 -79.993 -4465.09 8.87896 -64.1306 5.64052 -4021.64 ENERGY: 3097 2598.5801 3620.4615 5545.2651 9.3461 -91069.4394 2361.4326 0.0000 0.0000 0.0000 -76934.3540 0.0000 -76934.3540 -76934.3540 0.0000 -4311.4332 -4303.3521 329585.6008 -4311.4332 -4303.3521 LINE MINIMIZER BRACKET: DX 0.000559866 0.00111973 DU -0.59784 1.57686 DUDX -1927.94 -272.323 3065.05 PRESSURE: 3098 -4426.76 -74.623 -62.6058 -74.623 -4465.99 0.844694 -62.6058 0.844694 -4018.19 GPRESSURE: 3098 -4423.2 -75.5991 -62.3921 -78.4147 -4460.51 3.18664 -63.5617 0.728277 -4009.82 ENERGY: 3098 2597.3205 3619.5573 5545.2535 9.3024 -91067.4030 2360.0244 0.0000 0.0000 0.0000 -76935.9449 0.0000 -76935.9449 -76935.9449 0.0000 -4303.6453 -4297.8451 329585.6008 -4303.6453 -4297.8451 LINE MINIMIZER BRACKET: DX 0.000111973 0.00100776 DU -0.0140969 1.59096 DUDX -272.323 59.5923 3065.05 PRESSURE: 3099 -4426.75 -74.5701 -62.6035 -74.5701 -4465.87 0.762161 -62.6035 0.762161 -4017.97 GPRESSURE: 3099 -4423.19 -75.5497 -62.4208 -78.3726 -4460.43 3.08759 -63.5526 0.642127 -4009.6 ENERGY: 3099 2597.3161 3619.5475 5545.2537 9.3019 -91067.3636 2360.0025 0.0000 0.0000 0.0000 -76935.9418 0.0000 -76935.9418 -76935.9418 0.0000 -4303.5257 -4297.7422 329585.6008 -4303.5257 -4297.7422 LINE MINIMIZER BRACKET: DX 1.79871e-05 0.00100776 DU -0.00312157 1.59096 DUDX 6.24261 59.5923 3065.05 PRESSURE: 3100 -4426.76 -74.623 -62.6057 -74.623 -4465.99 0.844693 -62.6057 0.844693 -4018.19 GPRESSURE: 3100 -4423.2 -75.5991 -62.3921 -78.4147 -4460.51 3.18664 -63.5616 0.728284 -4009.82 TIMING: 3100 CPU: 31.9389, 0.0101377/step Wall: 31.9389, 0.0101377/step, 0.00253443 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 2597.3205 3619.5573 5545.2535 9.3024 -91067.4030 2360.0244 0.0000 0.0000 0.0000 -76935.9449 0.0000 -76935.9449 -76935.9449 0.0000 -4303.6453 -4297.8451 329585.6008 -4303.6453 -4297.8451 LINE MINIMIZER REDUCING GRADIENT FROM 4935.31 TO 4.93531 PRESSURE: 3101 -4424.81 -72.8644 -60.9432 -72.8644 -4463.86 0.550959 -60.9432 0.550959 -4008.59 GPRESSURE: 3101 -4423.76 -73.04 -61.3569 -75.7093 -4460.58 3.32221 -62.3169 1.20678 -4004.73 ENERGY: 3101 2595.5983 3618.8901 5545.2122 9.3612 -91067.3064 2360.5807 0.0000 0.0000 0.0000 -76937.6638 0.0000 -76937.6638 -76937.6638 0.0000 -4299.0862 -4296.3564 329585.6008 -4299.0862 -4296.3564 PRESSURE: 3102 -4423.96 -71.1556 -59.3851 -71.1556 -4462.95 0.229761 -59.3851 0.229761 -4000.16 GPRESSURE: 3102 -4424.34 -70.5051 -60.3563 -73.0205 -4460.72 3.36998 -61.1173 1.58685 -3999.65 ENERGY: 3102 2594.6921 3618.4788 5545.1827 9.4313 -91067.2649 2361.2758 0.0000 0.0000 0.0000 -76938.2041 0.0000 -76938.2041 -76938.2041 0.0000 -4295.6901 -4294.9046 329585.6008 -4295.6901 -4294.9046 PRESSURE: 3103 -4425.6 -67.9063 -56.3545 -67.9063 -4464.52 -0.209229 -56.3545 -0.209229 -3987.03 GPRESSURE: 3103 -4425.61 -65.5181 -58.1831 -67.7172 -4460.88 3.48389 -58.5982 2.35307 -3989.77 ENERGY: 3103 2595.3443 3618.4237 5545.1589 9.6048 -91067.3530 2363.0995 0.0000 0.0000 0.0000 -76935.7219 0.0000 -76935.7219 -76935.7219 0.0000 -4292.3827 -4292.0869 329585.6008 -4292.3827 -4292.0869 LINE MINIMIZER BRACKET: DX 0.000470987 0.000941974 DU -0.540303 2.48215 DUDX -2399.66 149.12 5312.76 PRESSURE: 3104 -4423.97 -71.3333 -59.5422 -71.3333 -4462.98 0.243777 -59.5422 0.243777 -4000.93 GPRESSURE: 3104 -4424.26 -70.766 -60.4607 -73.2996 -4460.7 3.34826 -61.2408 1.53457 -4000.14 ENERGY: 3104 2594.7459 3618.5085 5545.1852 9.4238 -91067.2531 2361.2000 0.0000 0.0000 0.0000 -76938.1898 0.0000 -76938.1898 -76938.1898 0.0000 -4295.9617 -4295.0331 329585.6008 -4295.9617 -4295.0331 LINE MINIMIZER BRACKET: DX 4.70987e-05 0.000941974 DU -0.0142398 2.48215 DUDX -106.722 149.12 5312.76 PRESSURE: 3105 -4423.95 -71.1805 -59.4263 -71.1805 -4462.97 0.23046 -59.4263 0.23046 -4000.3 GPRESSURE: 3105 -4424.32 -70.5445 -60.3888 -73.0618 -4460.72 3.36482 -61.1527 1.57619 -3999.74 ENERGY: 3105 2594.7004 3618.4835 5545.1831 9.4300 -91067.2650 2361.2632 0.0000 0.0000 0.0000 -76938.2046 0.0000 -76938.2046 -76938.2046 0.0000 -4295.7367 -4294.9283 329585.6008 -4295.7367 -4294.9283 LINE MINIMIZER BRACKET: DX 3.93202e-05 7.77851e-06 DU -0.0148157 0.000575975 DUDX -106.722 106.791 149.12 PRESSURE: 3106 -4423.96 -71.198 -59.4406 -71.198 -4462.97 0.239073 -59.4406 0.239073 -4000.37 GPRESSURE: 3106 -4424.32 -70.5692 -60.3983 -73.0886 -4460.72 3.37043 -61.1638 1.57836 -3999.79 ENERGY: 3106 2594.7052 3618.4862 5545.1833 9.4293 -91067.2677 2361.2562 0.0000 0.0000 0.0000 -76938.2075 0.0000 -76938.2075 -76938.2075 0.0000 -4295.7659 -4294.9447 329585.6008 -4295.7659 -4294.9447 LINE MINIMIZER BRACKET: DX 3.49786e-05 4.34155e-06 DU -0.017625 0.00280923 DUDX -106.722 83.1942 106.791 PRESSURE: 3107 -4423.96 -71.2087 -59.4518 -71.2087 -4462.97 0.242771 -59.4518 0.242771 -4000.42 GPRESSURE: 3107 -4424.31 -70.5863 -60.4049 -73.107 -4460.72 3.37181 -61.1723 1.57726 -3999.82 ENERGY: 3107 2594.7091 3618.4884 5545.1835 9.4288 -91067.2628 2361.2505 0.0000 0.0000 0.0000 -76938.2026 0.0000 -76938.2026 -76938.2026 0.0000 -4295.7812 -4294.9496 329585.6008 -4295.7812 -4294.9496 LINE MINIMIZER BRACKET: DX 3.49786e-06 4.34155e-06 DU -0.00489025 0.00280923 DUDX 64.1767 83.1942 106.791 PRESSURE: 3108 -4423.96 -71.198 -59.4406 -71.198 -4462.97 0.239073 -59.4406 0.239073 -4000.37 GPRESSURE: 3108 -4424.32 -70.5692 -60.3983 -73.0886 -4460.72 3.37043 -61.1638 1.57835 -3999.79 ENERGY: 3108 2594.7052 3618.4862 5545.1833 9.4293 -91067.2677 2361.2562 0.0000 0.0000 0.0000 -76938.2075 0.0000 -76938.2075 -76938.2075 0.0000 -4295.7659 -4294.9447 329585.6008 -4295.7659 -4294.9447 LINE MINIMIZER REDUCING GRADIENT FROM 4527.63 TO 4.52763 PRESSURE: 3109 -4427.21 -73.0432 -60.4405 -73.0432 -4462.46 -2.27772 -60.4405 -2.27772 -4001.16 GPRESSURE: 3109 -4425.53 -72.09 -61.8741 -74.1925 -4458.8 0.13301 -61.9152 -1.14057 -3998.22 ENERGY: 3109 2594.4676 3618.4133 5545.1324 9.5143 -91069.3133 2361.8944 0.0000 0.0000 0.0000 -76939.8913 0.0000 -76939.8913 -76939.8913 0.0000 -4296.9433 -4294.1841 329585.6008 -4296.9433 -4294.1841 PRESSURE: 3110 -4431.51 -74.9175 -61.4559 -74.9175 -4463.14 -4.75246 -61.4559 -4.75246 -4003.14 GPRESSURE: 3110 -4426.79 -73.6096 -63.3022 -75.2904 -4456.96 -3.12404 -62.6179 -3.87501 -3996.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2594.9484 3618.5879 5545.0946 9.6168 -91071.4457 2362.6538 0.0000 0.0000 0.0000 -76940.5441 0.0000 -76940.5441 -76940.5441 0.0000 -4299.2659 -4293.5082 329585.6008 -4299.2659 -4293.5082 PRESSURE: 3111 -4443.1 -78.798 -63.7074 -78.798 -4467.54 -9.44075 -63.7074 -9.44075 -4010.14 GPRESSURE: 3111 -4429.23 -76.6592 -66.135 -77.5081 -4453.02 -9.53772 -64.0406 -9.25311 -3993.69 ENERGY: 3111 2598.0792 3619.6799 5545.0584 9.8746 -91075.6231 2364.5500 0.0000 0.0000 0.0000 -76938.3811 0.0000 -76938.3811 -76938.3811 0.0000 -4306.9286 -4291.9788 329585.6008 -4306.9286 -4291.9788 LINE MINIMIZER BRACKET: DX 0.000490764 0.000981528 DU -0.652816 2.16305 DUDX -2311.47 -83.4431 4428.04 PRESSURE: 3112 -4432.48 -75.3165 -61.6912 -75.3165 -4463.31 -5.20635 -61.6912 -5.20635 -4003.66 GPRESSURE: 3112 -4427.03 -73.9309 -63.6113 -75.5299 -4456.5 -3.74245 -62.7836 -4.38767 -3996.47 ENERGY: 3112 2595.1310 3618.6525 5545.0886 9.6394 -91071.8392 2362.8206 0.0000 0.0000 0.0000 -76940.5071 0.0000 -76940.5071 -76940.5071 0.0000 -4299.8168 -4293.3328 329585.6008 -4299.8168 -4293.3328 LINE MINIMIZER BRACKET: DX 0.000490764 9.81528e-05 DU -0.652816 0.0369772 DUDX -2311.47 -83.4431 363.989 PRESSURE: 3113 -4431.61 -74.9576 -61.4827 -74.9576 -4463.17 -4.79074 -61.4827 -4.79074 -4003.2 GPRESSURE: 3113 -4426.82 -73.6422 -63.3366 -75.3148 -4456.93 -3.17805 -62.6373 -3.9192 -3996.75 ENERGY: 3113 2594.9653 3618.5939 5545.0940 9.6190 -91071.4918 2362.6703 0.0000 0.0000 0.0000 -76940.5493 0.0000 -76940.5493 -76940.5493 0.0000 -4299.3271 -4293.4983 329585.6008 -4299.3271 -4293.4983 LINE MINIMIZER BRACKET: DX 9.81528e-06 8.83375e-05 DU -0.00514903 0.0421262 DUDX -83.4431 -38.7542 363.989 PRESSURE: 3114 -4431.72 -74.9911 -61.506 -74.9911 -4463.19 -4.83406 -61.506 -4.83406 -4003.25 GPRESSURE: 3114 -4426.86 -73.6693 -63.3675 -75.3342 -4456.9 -3.23661 -62.6549 -3.96793 -3996.73 ENERGY: 3114 2594.9809 3618.5994 5545.0934 9.6211 -91071.5370 2362.6851 0.0000 0.0000 0.0000 -76940.5571 0.0000 -76940.5571 -76940.5571 0.0000 -4299.3868 -4293.4942 329585.6008 -4299.3868 -4293.4942 LINE MINIMIZER BRACKET: DX 8.83375e-06 7.95038e-05 DU -0.00785822 0.0499844 DUDX -38.7542 1.42685 363.989 LINE MINIMIZER REDUCING GRADIENT FROM 4151.5 TO 4.1515 PRESSURE: 3115 -4432.65 -76.8983 -62.4414 -76.8983 -4467.09 -4.2129 -62.4414 -4.2129 -4008.52 GPRESSURE: 3115 -4425.26 -76.6515 -63.2384 -77.6653 -4458.34 -2.92304 -63.0768 -3.7686 -3999.16 ENERGY: 3115 2596.1873 3618.7701 5545.0204 9.6399 -91074.9566 2363.2594 0.0000 0.0000 0.0000 -76942.0795 0.0000 -76942.0795 -76942.0795 0.0000 -4302.7526 -4294.2549 329585.6008 -4302.7526 -4294.2549 PRESSURE: 3116 -4434.52 -78.8044 -63.3898 -78.8044 -4472.18 -3.50959 -63.3898 -3.50959 -4014.81 GPRESSURE: 3116 -4423.69 -79.5941 -63.0637 -79.9497 -4459.99 -2.5711 -63.4641 -3.5333 -4001.62 ENERGY: 3116 2598.1473 3619.2002 5544.9595 9.6701 -91078.4403 2363.9344 0.0000 0.0000 0.0000 -76942.5288 0.0000 -76942.5288 -76942.5288 0.0000 -4307.1679 -4295.1015 329585.6008 -4307.1679 -4295.1015 PRESSURE: 3117 -4441.21 -82.8463 -65.535 -82.8463 -4485.52 -2.05412 -65.535 -2.05412 -4030.51 GPRESSURE: 3117 -4420.71 -85.5844 -62.7453 -84.616 -4463.49 -1.9483 -64.3212 -3.1619 -4006.73 ENERGY: 3117 2604.3348 3620.8392 5544.8735 9.7647 -91085.5481 2365.5966 0.0000 0.0000 0.0000 -76940.1391 0.0000 -76940.1391 -76940.1391 0.0000 -4319.0798 -4296.9760 329585.6008 -4319.0798 -4296.9760 LINE MINIMIZER BRACKET: DX 0.000512088 0.00102418 DU -0.449377 2.38969 DUDX -1973.63 210.019 4612.87 PRESSURE: 3118 -4434.25 -78.6136 -63.2874 -78.6136 -4471.61 -3.58779 -63.2874 -3.58779 -4014.1 GPRESSURE: 3118 -4423.81 -79.3015 -63.0744 -79.7236 -4459.81 -2.61152 -63.4205 -3.56319 -4001.34 ENERGY: 3118 2597.9174 3619.1455 5544.9650 9.6665 -91078.0661 2363.8623 0.0000 0.0000 0.0000 -76942.5093 0.0000 -76942.5093 -76942.5093 0.0000 -4306.6522 -4294.9870 329585.6008 -4306.6522 -4294.9870 LINE MINIMIZER BRACKET: DX 5.12088e-05 0.00102418 DU -0.0195521 2.38969 DUDX -8.69276 210.019 4612.87 PRESSURE: 3119 -4434.46 -78.7742 -63.3673 -78.7742 -4472.07 -3.51818 -63.3673 -3.51818 -4014.67 GPRESSURE: 3119 -4423.7 -79.5462 -63.0614 -79.9134 -4459.96 -2.57357 -63.4518 -3.53367 -4001.56 ENERGY: 3119 2598.1060 3619.1903 5544.9605 9.6694 -91078.3675 2363.9216 0.0000 0.0000 0.0000 -76942.5198 0.0000 -76942.5198 -76942.5198 0.0000 -4307.0682 -4295.0734 329585.6008 -4307.0682 -4295.0734 LINE MINIMIZER BRACKET: DX 9.08608e-06 0.00102418 DU -0.00906028 2.38969 DUDX 171.202 210.019 4612.87 PRESSURE: 3120 -4434.52 -78.8044 -63.3898 -78.8044 -4472.18 -3.50959 -63.3898 -3.50959 -4014.81 GPRESSURE: 3120 -4423.69 -79.5941 -63.0637 -79.9497 -4459.99 -2.57109 -63.4641 -3.5333 -4001.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2598.1473 3619.2002 5544.9595 9.6701 -91078.4403 2363.9344 0.0000 0.0000 0.0000 -76942.5288 0.0000 -76942.5288 -76942.5288 0.0000 -4307.1679 -4295.1015 329585.6008 -4307.1679 -4295.1015 LINE MINIMIZER REDUCING GRADIENT FROM 4367.76 TO 4.36776 PRESSURE: 3121 -4428.25 -75.2342 -62.852 -75.2342 -4468.42 -4.01758 -62.852 -4.01758 -4003.82 GPRESSURE: 3121 -4419.44 -77.2099 -62.4331 -76.9227 -4458.52 -3.05959 -63.3369 -4.3054 -3994.37 ENERGY: 3121 2598.5057 3618.7280 5544.8806 9.5922 -91080.1501 2364.3721 0.0000 0.0000 0.0000 -76944.0715 0.0000 -76944.0715 -76944.0715 0.0000 -4300.1659 -4290.7775 329585.6008 -4300.1659 -4290.7775 PRESSURE: 3122 -4423.08 -71.7262 -62.4144 -71.7262 -4465.77 -4.44184 -62.4144 -4.44184 -3993.9 GPRESSURE: 3122 -4415.29 -74.8466 -61.8331 -73.9173 -4457.05 -3.51799 -63.2443 -5.04967 -3987.11 ENERGY: 3122 2599.7018 3618.5226 5544.8135 9.5223 -91081.8687 2364.9144 0.0000 0.0000 0.0000 -76944.3941 0.0000 -76944.3941 -76944.3941 0.0000 -4294.2501 -4286.4833 329585.6008 -4294.2501 -4286.4833 PRESSURE: 3123 -4415.63 -64.8489 -61.6634 -64.8489 -4463.8 -5.06595 -61.6634 -5.06595 -3977.41 GPRESSURE: 3123 -4406.84 -70.1565 -60.496 -67.9158 -4454.17 -4.37427 -62.9659 -6.47161 -3972.75 ENERGY: 3123 2604.6176 3618.9125 5544.7145 9.4067 -91085.2852 2366.3231 0.0000 0.0000 0.0000 -76941.3109 0.0000 -76941.3109 -76941.3109 0.0000 -4285.6151 -4277.9236 329585.6008 -4285.6151 -4277.9236 LINE MINIMIZER BRACKET: DX 0.000482788 0.000965575 DU -0.322614 3.08321 DUDX -1869.53 635.174 5691.46 PRESSURE: 3124 -4424.23 -72.5593 -62.5069 -72.5593 -4466.31 -4.31653 -62.5069 -4.31653 -3996.16 GPRESSURE: 3124 -4416.28 -75.4062 -61.9705 -74.6312 -4457.4 -3.37742 -63.2595 -4.84211 -3988.82 ENERGY: 3124 2599.3331 3618.5481 5544.8288 9.5386 -91081.4273 2364.7725 0.0000 0.0000 0.0000 -76944.4063 0.0000 -76944.4063 -76944.4063 0.0000 -4295.5659 -4287.5016 329585.6008 -4295.5659 -4287.5016 LINE MINIMIZER BRACKET: DX 0.000365152 0.000117636 DU -0.33479 0.0121764 DUDX -1869.53 23.9559 635.174 PRESSURE: 3125 -4424.59 -72.8264 -62.5267 -72.8264 -4466.46 -4.28368 -62.5267 -4.28368 -3996.9 GPRESSURE: 3125 -4416.58 -75.5883 -62.0037 -74.8624 -4457.48 -3.34211 -63.2545 -4.78425 -3989.38 ENERGY: 3125 2599.2288 3618.5592 5544.8337 9.5437 -91081.2853 2364.7297 0.0000 0.0000 0.0000 -76944.3902 0.0000 -76944.3902 -76944.3902 0.0000 -4295.9815 -4287.8116 329585.6008 -4295.9815 -4287.8116 LINE MINIMIZER BRACKET: DX 3.65152e-05 0.000117636 DU -0.0161157 0.0121764 DUDX -165.562 23.9559 635.174 PRESSURE: 3126 -4424.27 -72.5825 -62.5071 -72.5825 -4466.32 -4.31632 -62.5071 -4.31632 -3996.24 GPRESSURE: 3126 -4416.31 -75.4208 -61.9723 -74.6509 -4457.41 -3.37677 -63.257 -4.83932 -3988.88 ENERGY: 3126 2599.3224 3618.5491 5544.8293 9.5391 -91081.4161 2364.7682 0.0000 0.0000 0.0000 -76944.4080 0.0000 -76944.4080 -76944.4080 0.0000 -4295.6108 -4287.5360 329585.6008 -4295.6108 -4287.5360 LINE MINIMIZER BRACKET: DX 3.28637e-05 3.65152e-06 DU -0.0178323 0.0017166 DUDX -165.562 4.97524 23.9559 PRESSURE: 3127 -4424.3 -72.6033 -62.5099 -72.6033 -4466.34 -4.31152 -62.5099 -4.31152 -3996.3 GPRESSURE: 3127 -4416.34 -75.4342 -61.9766 -74.6683 -4457.42 -3.37181 -63.2577 -4.83186 -3988.93 ENERGY: 3127 2599.3129 3618.5501 5544.8297 9.5396 -91081.4038 2364.7643 0.0000 0.0000 0.0000 -76944.4072 0.0000 -76944.4072 -76944.4072 0.0000 -4295.6485 -4287.5643 329585.6008 -4295.6485 -4287.5643 LINE MINIMIZER BRACKET: DX 3.28637e-06 3.65152e-06 DU -0.000765033 0.0017166 DUDX -12.0932 4.97524 23.9559 PRESSURE: 3128 -4424.27 -72.5849 -62.5074 -72.5849 -4466.32 -4.31604 -62.5074 -4.31604 -3996.25 GPRESSURE: 3128 -4416.32 -75.4224 -61.9727 -74.653 -4457.41 -3.37647 -63.2571 -4.83882 -3988.89 ENERGY: 3128 2599.3215 3618.5492 5544.8293 9.5392 -91081.4150 2364.7678 0.0000 0.0000 0.0000 -76944.4080 0.0000 -76944.4080 -76944.4080 0.0000 -4295.6147 -4287.5389 329585.6008 -4295.6147 -4287.5389 LINE MINIMIZER BRACKET: DX 2.95773e-06 3.28637e-07 DU -0.000809458 4.44254e-05 DUDX -12.0932 3.26846 4.97524 LINE MINIMIZER REDUCING GRADIENT FROM 4073.83 TO 4.07383 PRESSURE: 3129 -4419.34 -73.6492 -62.8305 -73.6492 -4456.53 -5.00666 -62.8305 -5.00666 -3985.67 GPRESSURE: 3129 -4416.82 -76.0818 -62.7973 -74.8342 -4454.54 -4.38813 -63.9469 -6.29843 -3984.04 ENERGY: 3129 2597.3473 3617.9688 5544.7828 9.4340 -91080.5652 2365.0811 0.0000 0.0000 0.0000 -76945.9513 0.0000 -76945.9513 -76945.9513 0.0000 -4287.1790 -4285.1315 329585.6008 -4287.1790 -4285.1315 PRESSURE: 3130 -4415.44 -74.7038 -63.282 -74.7038 -4447.9 -5.66332 -63.282 -5.66332 -3976.11 GPRESSURE: 3130 -4417.48 -76.709 -63.6776 -74.9802 -4451.83 -5.41091 -64.7154 -7.76335 -3979.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2596.0062 3617.6409 5544.7518 9.3434 -91079.8236 2365.4872 0.0000 0.0000 0.0000 -76946.5942 0.0000 -76946.5942 -76946.5942 0.0000 -4279.8157 -4282.8527 329585.6008 -4279.8157 -4282.8527 PRESSURE: 3131 -4410.02 -76.9842 -64.3268 -76.9842 -4433.43 -6.90105 -64.3268 -6.90105 -3959.78 GPRESSURE: 3131 -4418.48 -78.0763 -65.354 -75.3896 -4446.2 -7.47874 -66.1734 -10.728 -3969.64 ENERGY: 3131 2595.2367 3617.7425 5544.7365 9.2057 -91078.1872 2366.5854 0.0000 0.0000 0.0000 -76944.6803 0.0000 -76944.6803 -76944.6803 0.0000 -4267.7409 -4278.1081 329585.6008 -4267.7409 -4278.1081 LINE MINIMIZER BRACKET: DX 0.000509605 0.00101921 DU -0.642927 1.91391 DUDX -2133.8 -186.488 3749.17 PRESSURE: 3132 -4414.75 -74.9371 -63.3592 -74.9371 -4446.25 -5.75676 -63.3592 -5.75676 -3974.31 GPRESSURE: 3132 -4417.59 -76.8548 -63.8312 -75.0284 -4451.24 -5.5791 -64.8458 -8.0235 -3978.3 ENERGY: 3132 2595.8141 3617.6056 5544.7474 9.3270 -91079.6602 2365.5797 0.0000 0.0000 0.0000 -76946.5864 0.0000 -76946.5864 -76946.5864 0.0000 -4278.4387 -4282.3795 329585.6008 -4278.4387 -4282.3795 LINE MINIMIZER BRACKET: DX 0.000509605 0.000101921 DU -0.642927 0.00782873 DUDX -2133.8 -186.488 204.265 PRESSURE: 3133 -4415.19 -74.8073 -63.3126 -74.8073 -4447.33 -5.70631 -63.3126 -5.70631 -3975.46 GPRESSURE: 3133 -4417.51 -76.7812 -63.736 -75.0176 -4451.64 -5.47971 -64.766 -7.86584 -3978.91 ENERGY: 3133 2595.9353 3617.6272 5544.7502 9.3375 -91079.7671 2365.5195 0.0000 0.0000 0.0000 -76946.5975 0.0000 -76946.5975 -76946.5975 0.0000 -4279.3253 -4282.6865 329585.6008 -4279.3253 -4282.6865 LINE MINIMIZER BRACKET: DX 3.60939e-05 6.58271e-05 DU -0.00323939 0.0110681 DUDX -186.488 -48.2542 204.265 PRESSURE: 3134 -4415.13 -74.83 -63.3109 -74.83 -4447.21 -5.70787 -63.3109 -5.70787 -3975.32 GPRESSURE: 3134 -4417.52 -76.7975 -63.7403 -75.027 -4451.6 -5.48696 -64.7684 -7.87945 -3978.83 ENERGY: 3134 2595.9212 3617.6246 5544.7498 9.3363 -91079.7536 2365.5261 0.0000 0.0000 0.0000 -76946.5955 0.0000 -76946.5955 -76946.5955 0.0000 -4279.2238 -4282.6505 329585.6008 -4279.2238 -4282.6505 LINE MINIMIZER BRACKET: DX 3.60939e-05 7.33949e-06 DU -0.00323939 0.00194274 DUDX -186.488 -48.2542 -20.0811 PRESSURE: 3135 -4415.19 -74.8073 -63.3126 -74.8073 -4447.33 -5.70631 -63.3126 -5.70631 -3975.46 GPRESSURE: 3135 -4417.51 -76.7812 -63.736 -75.0176 -4451.64 -5.47971 -64.766 -7.86584 -3978.91 ENERGY: 3135 2595.9353 3617.6272 5544.7502 9.3375 -91079.7671 2365.5195 0.0000 0.0000 0.0000 -76946.5975 0.0000 -76946.5975 -76946.5975 0.0000 -4279.3253 -4282.6865 329585.6008 -4279.3253 -4282.6865 LINE MINIMIZER REDUCING GRADIENT FROM 4044.74 TO 4.04474 PRESSURE: 3136 -4414.32 -78.5496 -65.1314 -78.5496 -4444.87 -5.13509 -65.1314 -5.13509 -3976.45 GPRESSURE: 3136 -4417.4 -79.2717 -63.961 -77.4018 -4451.14 -4.36617 -65.3099 -7.74196 -3981.65 ENERGY: 3136 2594.9921 3617.6180 5544.6817 9.2936 -91080.4708 2365.7930 0.0000 0.0000 0.0000 -76948.0924 0.0000 -76948.0924 -76948.0924 0.0000 -4278.5467 -4283.3962 329585.6008 -4278.5467 -4283.3962 PRESSURE: 3137 -4414.31 -82.3259 -66.9851 -82.3259 -4443.41 -4.60837 -66.9851 -4.60837 -3978.39 GPRESSURE: 3137 -4417.3 -81.785 -64.1743 -79.8124 -4450.69 -3.34219 -65.8516 -7.7021 -3984.42 ENERGY: 3137 2594.7838 3617.8312 5544.6256 9.2625 -91081.1909 2366.1635 0.0000 0.0000 0.0000 -76948.5242 0.0000 -76948.5242 -76948.5242 0.0000 -4278.7046 -4284.1383 329585.6008 -4278.7046 -4284.1383 PRESSURE: 3138 -4417.34 -89.9604 -70.7958 -89.9604 -4443.39 -3.40575 -70.7958 -3.40575 -3985.07 GPRESSURE: 3138 -4417.56 -86.8489 -64.5254 -84.6708 -4449.82 -1.23632 -66.8647 -7.57191 -3990.06 ENERGY: 3138 2596.5847 3618.9261 5544.5503 9.2391 -91082.7741 2367.2020 0.0000 0.0000 0.0000 -76946.2719 0.0000 -76946.2719 -76946.2719 0.0000 -4281.9353 -4285.8115 329585.6008 -4281.9353 -4285.8115 LINE MINIMIZER BRACKET: DX 0.000509646 0.00101929 DU -0.431809 2.25232 DUDX -1970.92 109.227 4307.65 PRESSURE: 3139 -4414.28 -81.9577 -66.7851 -81.9577 -4443.5 -4.67791 -66.7851 -4.67791 -3978.14 GPRESSURE: 3139 -4417.31 -81.5444 -64.141 -79.5808 -4450.73 -3.45992 -65.7821 -7.72029 -3984.13 ENERGY: 3139 2594.7715 3617.7999 5544.6306 9.2650 -91081.1134 2366.1221 0.0000 0.0000 0.0000 -76948.5242 0.0000 -76948.5242 -76948.5242 0.0000 -4278.6411 -4284.0568 329585.6008 -4278.6411 -4284.0568 LINE MINIMIZER BRACKET: DX 5.09646e-05 0.00101929 DU -9.07085e-06 2.25232 DUDX -99.1103 109.227 4307.65 LINE MINIMIZER REDUCING GRADIENT FROM 4882.63 TO 4.88263 PRESSURE: 3140 -4416.59 -79.3195 -68.306 -79.3195 -4446.57 -4.52498 -68.306 -4.52498 -3978.88 GPRESSURE: 3140 -4415.53 -78.3546 -64.3311 -76.7354 -4449.74 -2.22598 -66.4311 -7.48412 -3983.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2596.0535 3617.9455 5544.5201 9.2802 -91084.3098 2366.3642 0.0000 0.0000 0.0000 -76950.1463 0.0000 -76950.1463 -76950.1463 0.0000 -4280.6783 -4283.0229 329585.6008 -4280.6783 -4283.0229 PRESSURE: 3141 -4420.12 -76.8056 -69.8901 -76.8056 -4450.92 -4.26885 -69.8901 -4.26885 -3980.8 GPRESSURE: 3141 -4413.94 -75.279 -64.5162 -73.9931 -4448.88 -0.938074 -67.0781 -7.19567 -3983.59 ENERGY: 3141 2598.1113 3618.3580 5544.4234 9.3063 -91087.6483 2366.7296 0.0000 0.0000 0.0000 -76950.7198 0.0000 -76950.7198 -76950.7198 0.0000 -4283.9479 -4282.1389 329585.6008 -4283.9479 -4282.1389 PRESSURE: 3142 -4430.03 -71.9488 -73.0677 -71.9488 -4463.14 -3.67223 -73.0677 -3.67223 -3987.89 GPRESSURE: 3142 -4410.52 -69.2814 -64.6701 -68.673 -4447.24 1.62087 -68.1593 -6.63491 -3983.24 ENERGY: 3142 2604.5696 3619.9843 5544.2716 9.3914 -91094.3301 2367.8372 0.0000 0.0000 0.0000 -76948.2759 0.0000 -76948.2759 -76948.2759 0.0000 -4293.6850 -4280.3316 329585.6008 -4293.6850 -4280.3316 LINE MINIMIZER BRACKET: DX 0.000463504 0.000927007 DU -0.573449 2.44385 DUDX -2374.93 139.33 5221.03 PRESSURE: 3143 -4419.71 -77.0776 -69.7171 -77.0776 -4450.41 -4.29395 -69.7171 -4.29395 -3980.58 GPRESSURE: 3143 -4414.09 -75.6089 -64.4847 -74.2877 -4448.95 -1.06546 -67.0025 -7.22121 -3983.63 ENERGY: 3143 2597.8705 3618.3047 5544.4324 9.3032 -91087.3084 2366.6875 0.0000 0.0000 0.0000 -76950.7101 0.0000 -76950.7101 -76950.7101 0.0000 -4283.5659 -4282.2208 329585.6008 -4283.5659 -4282.2208 LINE MINIMIZER BRACKET: DX 4.63504e-05 0.000927007 DU -0.00969338 2.44385 DUDX -112.659 139.33 5221.03 PRESSURE: 3144 -4420.06 -76.8645 -69.8532 -76.8645 -4450.82 -4.2709 -69.8532 -4.2709 -3980.76 GPRESSURE: 3144 -4413.99 -75.3501 -64.5083 -74.0563 -4448.9 -0.960954 -67.061 -7.19813 -3983.6 ENERGY: 3144 2598.0625 3618.3471 5544.4252 9.3057 -91087.5872 2366.7211 0.0000 0.0000 0.0000 -76950.7256 0.0000 -76950.7256 -76950.7256 0.0000 -4283.8786 -4282.1633 329585.6008 -4283.8786 -4282.1633 LINE MINIMIZER BRACKET: DX 3.70839e-05 9.26641e-06 DU -0.0155125 0.00581915 DUDX -112.659 88.954 139.33 PRESSURE: 3145 -4420.03 -76.8893 -69.8388 -76.8893 -4450.79 -4.27996 -69.8388 -4.27996 -3980.73 GPRESSURE: 3145 -4414.01 -75.3799 -64.505 -74.0826 -4448.91 -0.97749 -67.055 -7.20693 -3983.6 ENERGY: 3145 2598.0431 3618.3428 5544.4259 9.3054 -91087.5616 2366.7177 0.0000 0.0000 0.0000 -76950.7267 0.0000 -76950.7267 -76950.7267 0.0000 -4283.8497 -4282.1717 329585.6008 -4283.8497 -4282.1717 LINE MINIMIZER BRACKET: DX 3.33755e-05 3.70839e-06 DU -0.0165932 0.00108067 DUDX -112.659 68.7942 88.954 PRESSURE: 3146 -4419.99 -76.9114 -69.827 -76.9114 -4450.75 -4.28357 -69.827 -4.28357 -3980.72 GPRESSURE: 3146 -4414.01 -75.4061 -64.5033 -74.1064 -4448.92 -0.988568 -67.0502 -7.21019 -3983.6 ENERGY: 3146 2598.0257 3618.3389 5544.4265 9.3052 -91087.5361 2366.7146 0.0000 0.0000 0.0000 -76950.7251 0.0000 -76950.7251 -76950.7251 0.0000 -4283.8209 -4282.1763 329585.6008 -4283.8209 -4282.1763 LINE MINIMIZER BRACKET: DX 3.33755e-06 3.70839e-06 DU -0.00158099 0.00108067 DUDX 50.6944 68.7942 88.954 PRESSURE: 3147 -4420.03 -76.8893 -69.8388 -76.8893 -4450.79 -4.27996 -69.8388 -4.27996 -3980.73 GPRESSURE: 3147 -4414.01 -75.3799 -64.505 -74.0826 -4448.91 -0.97749 -67.055 -7.20694 -3983.6 ENERGY: 3147 2598.0431 3618.3428 5544.4259 9.3054 -91087.5616 2366.7177 0.0000 0.0000 0.0000 -76950.7267 0.0000 -76950.7267 -76950.7267 0.0000 -4283.8497 -4282.1717 329585.6008 -4283.8497 -4282.1717 LINE MINIMIZER REDUCING GRADIENT FROM 4186.09 TO 4.18609 PRESSURE: 3148 -4427.39 -74.7704 -69.5778 -74.7704 -4455.9 -2.84886 -69.5778 -2.84886 -3986.3 GPRESSURE: 3148 -4418.54 -73.8844 -65.9242 -72.9298 -4450.85 -0.197933 -68.1293 -6.74543 -3985.36 ENERGY: 3148 2598.8434 3618.5945 5544.3570 9.3656 -91090.2881 2366.8877 0.0000 0.0000 0.0000 -76952.2399 0.0000 -76952.2399 -76952.2399 0.0000 -4289.8645 -4284.9149 329585.6008 -4289.8645 -4284.9149 PRESSURE: 3149 -4435.84 -72.6862 -69.4381 -72.6862 -4462.05 -1.39415 -69.4381 -1.39415 -3992.96 GPRESSURE: 3149 -4423.24 -72.4106 -67.4157 -71.8063 -4452.78 0.567935 -69.2745 -6.29007 -3987.29 ENERGY: 3149 2600.2634 3619.0603 5544.2987 9.4344 -91093.1353 2367.1717 0.0000 0.0000 0.0000 -76952.9067 0.0000 -76952.9067 -76952.9067 0.0000 -4296.9506 -4287.7688 329585.6008 -4296.9506 -4287.7688 PRESSURE: 3150 -4455.56 -68.5253 -69.2645 -68.5253 -4477.43 1.47395 -69.2645 1.47395 -4008.93 GPRESSURE: 3150 -4432.72 -69.4673 -70.3059 -69.5699 -4456.57 1.98661 -71.4815 -5.51339 -3991.01 TIMING: 3150 CPU: 32.447, 0.0101619/step Wall: 32.447, 0.0101619/step, 0.00239935 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150 2604.9736 3620.6349 5544.2135 9.5976 -91098.8851 2368.0875 0.0000 0.0000 0.0000 -76951.3779 0.0000 -76951.3779 -76951.3779 0.0000 -4313.9726 -4293.4321 329585.6008 -4313.9726 -4293.4321 LINE MINIMIZER BRACKET: DX 0.000488723 0.000977445 DU -0.666792 1.52877 DUDX -2266.37 -342.82 3541.8 PRESSURE: 3151 -4437.69 -72.2583 -69.4032 -72.2583 -4463.45 -1.08753 -69.4032 -1.08753 -3994.41 GPRESSURE: 3151 -4424.23 -72.1047 -67.7004 -71.571 -4453.21 0.732643 -69.489 -6.18824 -3987.67 ENERGY: 3151 2600.6220 3619.1792 5544.2883 9.4492 -91093.7372 2367.2423 0.0000 0.0000 0.0000 -76952.9562 0.0000 -76952.9562 -76952.9562 0.0000 -4298.5173 -4288.3720 329585.6008 -4298.5173 -4288.3720 LINE MINIMIZER BRACKET: DX 9.77445e-05 0.000879701 DU -0.0495126 1.57828 DUDX -342.82 42.9619 3541.8 PRESSURE: 3152 -4437.5 -72.3002 -69.4097 -72.3002 -4463.31 -1.1115 -69.4097 -1.1115 -3994.27 GPRESSURE: 3152 -4424.14 -72.1346 -67.6753 -71.5939 -4453.16 0.722741 -69.4694 -6.19185 -3987.64 ENERGY: 3152 2600.5850 3619.1670 5544.2893 9.4477 -91093.6779 2367.2351 0.0000 0.0000 0.0000 -76952.9539 0.0000 -76952.9539 -76952.9539 0.0000 -4298.3601 -4288.3125 329585.6008 -4298.3601 -4288.3125 LINE MINIMIZER BRACKET: DX 9.77445e-06 0.000879701 DU -0.00230099 1.57828 DUDX 4.33509 42.9619 3541.8 PRESSURE: 3153 -4437.69 -72.2583 -69.4032 -72.2583 -4463.45 -1.08753 -69.4032 -1.08753 -3994.41 GPRESSURE: 3153 -4424.23 -72.1047 -67.7004 -71.571 -4453.21 0.732641 -69.489 -6.18824 -3987.67 ENERGY: 3153 2600.6220 3619.1792 5544.2883 9.4492 -91093.7371 2367.2423 0.0000 0.0000 0.0000 -76952.9562 0.0000 -76952.9562 -76952.9562 0.0000 -4298.5173 -4288.3720 329585.6008 -4298.5173 -4288.3720 LINE MINIMIZER REDUCING GRADIENT FROM 4248.56 TO 4.24856 PRESSURE: 3154 -4438.22 -74.413 -68.6483 -74.413 -4463.13 -1.17908 -68.6483 -1.17908 -3999.32 GPRESSURE: 3154 -4427.07 -74.6759 -69.0997 -74.381 -4455.27 -0.97341 -70.0025 -7.76802 -3991.05 ENERGY: 3154 2598.9998 3619.1264 5544.2552 9.4849 -91093.6183 2367.2960 0.0000 0.0000 0.0000 -76954.4561 0.0000 -76954.4561 -76954.4561 0.0000 -4300.2238 -4291.1283 329585.6008 -4300.2238 -4291.1283 PRESSURE: 3155 -4439.67 -76.5926 -67.9996 -76.5926 -4463.91 -1.20879 -67.9996 -1.20879 -4005.1 GPRESSURE: 3155 -4429.9 -77.2671 -70.5581 -77.2091 -4457.38 -2.65549 -70.5846 -9.31871 -3994.37 ENERGY: 3155 2598.1751 3619.3062 5544.2338 9.5324 -91093.5074 2367.4654 0.0000 0.0000 0.0000 -76954.7945 0.0000 -76954.7945 -76954.7945 0.0000 -4302.8937 -4293.8844 329585.6008 -4302.8937 -4293.8844 PRESSURE: 3156 -4445.54 -81.0334 -66.6949 -81.0334 -4468.59 -1.27338 -66.6949 -1.27338 -4019.56 GPRESSURE: 3156 -4435.79 -82.5238 -73.3097 -82.9634 -4461.55 -6.08665 -71.583 -12.4861 -4001.19 ENERGY: 3156 2598.9307 3620.3644 5544.2264 9.6627 -91093.4050 2368.1584 0.0000 0.0000 0.0000 -76952.0624 0.0000 -76952.0624 -76952.0624 0.0000 -4311.2297 -4299.5101 329585.6008 -4311.2297 -4299.5101 LINE MINIMIZER BRACKET: DX 0.000482135 0.00096427 DU -0.338435 2.73212 DUDX -1891.34 471.637 5241.19 PRESSURE: 3157 -4439.27 -76.1461 -68.1378 -76.1461 -4463.64 -1.21073 -68.1378 -1.21073 -4003.86 GPRESSURE: 3157 -4429.29 -76.7382 -70.2781 -76.6317 -4456.93 -2.32244 -70.4795 -9.01624 -3993.7 ENERGY: 3157 2598.2767 3619.2514 5544.2372 9.5219 -91093.5069 2367.4220 0.0000 0.0000 0.0000 -76954.7978 0.0000 -76954.7978 -76954.7978 0.0000 -4302.2540 -4293.3055 329585.6008 -4302.2540 -4293.3055 LINE MINIMIZER BRACKET: DX 0.000385256 9.68794e-05 DU -0.341685 0.00325017 DUDX -1891.34 -4.13662 471.637 LINE MINIMIZER REDUCING GRADIENT FROM 4258.22 TO 4.25822 PRESSURE: 3158 -4433.56 -76.1009 -67.3503 -76.1009 -4458.28 -2.44317 -67.3503 -2.44317 -3996.75 GPRESSURE: 3158 -4427.72 -76.656 -70.3006 -76.9801 -4455.48 -3.7543 -69.8674 -10.1138 -3989.83 ENERGY: 3158 2596.4613 3618.8270 5544.1999 9.4923 -91092.7198 2367.3110 0.0000 0.0000 0.0000 -76956.4281 0.0000 -76956.4281 -76956.4281 0.0000 -4296.1963 -4291.0111 329585.6008 -4296.1963 -4291.0111 PRESSURE: 3159 -4428.68 -76.0816 -66.4778 -76.0816 -4453.89 -3.65498 -66.4778 -3.65498 -3990.51 GPRESSURE: 3159 -4426.08 -76.5815 -70.1915 -77.3455 -4453.93 -5.18365 -69.1226 -11.2139 -3985.94 ENERGY: 3159 2595.2783 3618.6220 5544.1757 9.4783 -91091.8997 2367.3143 0.0000 0.0000 0.0000 -76957.0311 0.0000 -76957.0311 -76957.0311 0.0000 -4291.0279 -4288.6504 329585.6008 -4291.0279 -4288.6504 PRESSURE: 3160 -4421.69 -76.2 -64.9626 -76.2 -4448.36 -6.06366 -64.9626 -6.06366 -3980.68 GPRESSURE: 3160 -4422.82 -76.5819 -70.0568 -78.2194 -4450.89 -8.06786 -67.7207 -13.4395 -3978.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2594.8196 3618.8699 5544.1668 9.4965 -91090.3527 2367.6715 0.0000 0.0000 0.0000 -76955.3284 0.0000 -76955.3284 -76955.3284 0.0000 -4283.5785 -4283.9461 329585.6008 -4283.5785 -4283.9461 LINE MINIMIZER BRACKET: DX 0.000480988 0.000961976 DU -0.602968 1.70274 DUDX -2256.1 -249.075 3805.71 PRESSURE: 3161 -4427.81 -76.0698 -66.3286 -76.0698 -4453.13 -3.89336 -66.3286 -3.89336 -3989.41 GPRESSURE: 3161 -4425.74 -76.5585 -70.191 -77.4099 -4453.61 -5.46674 -68.9934 -11.4321 -3985.2 ENERGY: 3161 2595.1177 3618.6073 5544.1724 9.4773 -91091.7425 2367.3288 0.0000 0.0000 0.0000 -76957.0389 0.0000 -76957.0389 -76957.0389 0.0000 -4290.1134 -4288.1830 329585.6008 -4290.1134 -4288.1830 LINE MINIMIZER BRACKET: DX 9.61976e-05 0.000865778 DU -0.00777426 1.71051 DUDX -249.075 153.479 3805.71 PRESSURE: 3162 -4428.1 -76.0834 -66.3746 -76.0834 -4453.38 -3.81478 -66.3746 -3.81478 -3989.75 GPRESSURE: 3162 -4425.86 -76.5758 -70.1887 -77.3993 -4453.73 -5.37355 -69.0327 -11.3598 -3985.42 ENERGY: 3162 2595.1675 3618.6112 5544.1734 9.4776 -91091.7947 2367.3236 0.0000 0.0000 0.0000 -76957.0415 0.0000 -76957.0415 -76957.0415 0.0000 -4290.4098 -4288.3382 329585.6008 -4290.4098 -4288.3382 LINE MINIMIZER BRACKET: DX 6.46896e-05 3.1508e-05 DU -0.0103889 0.00261461 DUDX -249.075 21.6558 153.479 PRESSURE: 3163 -4428.16 -76.0821 -66.3818 -76.0821 -4453.44 -3.80071 -66.3818 -3.80071 -3989.82 GPRESSURE: 3163 -4425.89 -76.5749 -70.1861 -77.3925 -4453.75 -5.35605 -69.0383 -11.3469 -3985.47 ENERGY: 3163 2595.1781 3618.6121 5544.1736 9.4776 -91091.8066 2367.3225 0.0000 0.0000 0.0000 -76957.0426 0.0000 -76957.0426 -76957.0426 0.0000 -4290.4725 -4288.3710 329585.6008 -4290.4725 -4288.3710 LINE MINIMIZER BRACKET: DX 5.82206e-05 6.46896e-06 DU -0.0115069 0.00111803 DUDX -249.075 -5.45036 21.6558 PRESSURE: 3164 -4428.15 -76.0822 -66.3806 -76.0822 -4453.43 -3.80234 -66.3806 -3.80234 -3989.82 GPRESSURE: 3164 -4425.88 -76.5748 -70.1858 -77.393 -4453.75 -5.35799 -69.0373 -11.3484 -3985.47 ENERGY: 3164 2595.1770 3618.6120 5544.1736 9.4776 -91091.8050 2367.3226 0.0000 0.0000 0.0000 -76957.0421 0.0000 -76957.0421 -76957.0421 0.0000 -4290.4656 -4288.3672 329585.6008 -4290.4656 -4288.3672 LINE MINIMIZER BRACKET: DX 5.82206e-05 6.46896e-07 DU -0.0115069 0.000502504 DUDX -249.075 -5.45036 -2.7386 PRESSURE: 3165 -4428.16 -76.0821 -66.3818 -76.0821 -4453.44 -3.80071 -66.3818 -3.80071 -3989.82 GPRESSURE: 3165 -4425.89 -76.5749 -70.1861 -77.3925 -4453.75 -5.35604 -69.0383 -11.3469 -3985.47 ENERGY: 3165 2595.1781 3618.6121 5544.1736 9.4776 -91091.8065 2367.3225 0.0000 0.0000 0.0000 -76957.0426 0.0000 -76957.0426 -76957.0426 0.0000 -4290.4725 -4288.3710 329585.6008 -4290.4725 -4288.3710 LINE MINIMIZER REDUCING GRADIENT FROM 4431.38 TO 4.43138 PRESSURE: 3166 -4429.42 -74.6142 -65.8957 -74.6142 -4453.06 -3.23223 -65.8957 -3.23223 -3988.59 GPRESSURE: 3166 -4426.83 -74.9729 -69.3408 -76.2243 -4451.9 -3.60731 -67.787 -9.47137 -3983.63 ENERGY: 3166 2595.5322 3618.7704 5544.1597 9.4261 -91093.7601 2367.2544 0.0000 0.0000 0.0000 -76958.6172 0.0000 -76958.6172 -76958.6172 0.0000 -4290.3577 -4287.4526 329585.6008 -4290.3577 -4287.4526 PRESSURE: 3167 -4431.58 -73.1661 -65.4874 -73.1661 -4453.69 -2.683 -65.4874 -2.683 -3988.35 GPRESSURE: 3167 -4427.71 -73.3672 -68.5278 -75.0577 -4449.94 -1.90017 -66.5637 -7.63698 -3981.88 ENERGY: 3167 2596.6012 3619.1299 5544.1569 9.3834 -91095.7080 2367.3045 0.0000 0.0000 0.0000 -76959.1321 0.0000 -76959.1321 -76959.1321 0.0000 -4291.2059 -4286.5118 329585.6008 -4291.2059 -4286.5118 PRESSURE: 3168 -4439.04 -70.3578 -64.7661 -70.3578 -4458.27 -1.64952 -64.7661 -1.64952 -3990.64 GPRESSURE: 3168 -4429.81 -70.2169 -66.8304 -72.7985 -4445.98 1.44755 -64.0609 -4.04999 -3978.45 ENERGY: 3168 2600.9023 3620.4521 5544.1843 9.3245 -91099.7540 2367.7692 0.0000 0.0000 0.0000 -76957.1215 0.0000 -76957.1215 -76957.1215 0.0000 -4295.9805 -4284.7458 329585.6008 -4295.9805 -4284.7458 LINE MINIMIZER BRACKET: DX 0.000468412 0.000936825 DU -0.514844 2.01052 DUDX -2248.64 -56.549 4388.17 PRESSURE: 3169 -4432.14 -72.8547 -65.4125 -72.8547 -4453.96 -2.61302 -65.4125 -2.61302 -3988.46 GPRESSURE: 3169 -4427.91 -73.022 -68.3641 -74.8012 -4449.55 -1.59932 -66.3168 -7.31137 -3981.58 ENERGY: 3169 2596.9011 3619.2259 5544.1577 9.3759 -91096.1196 2367.3289 0.0000 0.0000 0.0000 -76959.1301 0.0000 -76959.1301 -76959.1301 0.0000 -4291.5176 -4286.3484 329585.6008 -4291.5176 -4286.3484 LINE MINIMIZER BRACKET: DX 0.000468412 9.36825e-05 DU -0.514844 0.00195663 DUDX -2248.64 -56.549 383.485 PRESSURE: 3170 -4431.76 -73.0559 -65.4647 -73.0559 -4453.76 -2.65015 -65.4647 -2.65015 -3988.4 GPRESSURE: 3170 -4427.77 -73.2447 -68.4725 -74.9681 -4449.78 -1.78149 -66.4776 -7.51072 -3981.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2596.7074 3619.1640 5544.1571 9.3806 -91095.8529 2367.3128 0.0000 0.0000 0.0000 -76959.1309 0.0000 -76959.1309 -76959.1309 0.0000 -4291.3090 -4286.4465 329585.6008 -4291.3090 -4286.4465 LINE MINIMIZER BRACKET: DX 0.000468412 3.42072e-05 DU -0.514844 0.00113568 DUDX -2248.64 -56.549 104.064 PRESSURE: 3171 -4431.63 -73.14 -65.4934 -73.14 -4453.7 -2.67493 -65.4934 -2.67493 -3988.37 GPRESSURE: 3171 -4427.73 -73.3373 -68.5239 -75.0385 -4449.88 -1.86539 -66.5493 -7.5997 -3981.86 ENERGY: 3171 2596.6343 3619.1405 5544.1570 9.3825 -91095.7521 2367.3070 0.0000 0.0000 0.0000 -76959.1307 0.0000 -76959.1307 -76959.1307 0.0000 -4291.2360 -4286.4892 329585.6008 -4291.2360 -4286.4892 LINE MINIMIZER BRACKET: DX 0.000468412 1.07766e-05 DU -0.514844 0.00131774 DUDX -2248.64 -56.549 -5.98556 PRESSURE: 3172 -4431.58 -73.1661 -65.4874 -73.1661 -4453.69 -2.68299 -65.4874 -2.68299 -3988.35 GPRESSURE: 3172 -4427.71 -73.3672 -68.5278 -75.0577 -4449.94 -1.90017 -66.5637 -7.63698 -3981.88 ENERGY: 3172 2596.6012 3619.1299 5544.1569 9.3834 -91095.7080 2367.3045 0.0000 0.0000 0.0000 -76959.1321 0.0000 -76959.1321 -76959.1321 0.0000 -4291.2059 -4286.5118 329585.6008 -4291.2059 -4286.5118 LINE MINIMIZER REDUCING GRADIENT FROM 4553.97 TO 4.55397 PRESSURE: 3173 -4434.11 -73.7213 -65.9033 -73.7213 -4455.48 -5.14497 -65.9033 -5.14497 -3992.79 GPRESSURE: 3173 -4428.03 -73.3538 -69.0423 -75.4234 -4448.39 -3.65075 -66.234 -9.36043 -3982.59 ENERGY: 3173 2597.8038 3619.6505 5544.1608 9.3492 -91098.9666 2367.2555 0.0000 0.0000 0.0000 -76960.7469 0.0000 -76960.7469 -76960.7469 0.0000 -4294.1256 -4286.3374 329585.6008 -4294.1256 -4286.3374 PRESSURE: 3174 -4437.62 -74.302 -66.4022 -74.302 -4458.35 -7.52932 -66.4022 -7.52932 -3998.18 GPRESSURE: 3174 -4428.36 -73.3478 -69.5947 -75.7816 -4446.79 -5.34428 -65.957 -11.0242 -3983.33 ENERGY: 3174 2599.6840 3620.3918 5544.1764 9.3251 -91102.2387 2367.3252 0.0000 0.0000 0.0000 -76961.3362 0.0000 -76961.3362 -76961.3362 0.0000 -4298.0506 -4286.1582 329585.6008 -4298.0506 -4286.1582 PRESSURE: 3175 -4447.81 -75.5082 -67.4102 -75.5082 -4467.45 -12.4948 -67.4102 -12.4948 -4011.85 GPRESSURE: 3175 -4429.25 -73.3446 -70.5779 -76.5095 -4443.48 -8.92852 -65.277 -14.5424 -3984.96 ENERGY: 3175 2605.4941 3622.5367 5544.2422 9.3073 -91108.9312 2367.8323 0.0000 0.0000 0.0000 -76959.5186 0.0000 -76959.5186 -76959.5186 0.0000 -4309.0346 -4285.8939 329585.6008 -4309.0346 -4285.8939 LINE MINIMIZER BRACKET: DX 0.000461912 0.000923824 DU -0.58935 1.81764 DUDX -2367.31 -172.625 4277.11 PRESSURE: 3176 -4438.44 -74.4148 -66.5288 -74.4148 -4459.06 -8.05294 -66.5288 -8.05294 -3999.37 GPRESSURE: 3176 -4428.43 -73.3416 -69.7279 -75.8497 -4446.46 -5.73104 -65.9236 -11.4016 -3983.47 ENERGY: 3176 2600.1416 3620.5666 5544.1809 9.3215 -91102.8941 2367.3537 0.0000 0.0000 0.0000 -76961.3299 0.0000 -76961.3299 -76961.3299 0.0000 -4298.9553 -4286.1190 329585.6008 -4298.9553 -4286.1190 LINE MINIMIZER BRACKET: DX 0.000461912 9.23824e-05 DU -0.58935 0.00629712 DUDX -2367.31 -172.625 268.188 PRESSURE: 3177 -4437.91 -74.3465 -66.4402 -74.3465 -4458.6 -7.71573 -66.4402 -7.71573 -3998.62 GPRESSURE: 3177 -4428.39 -73.3497 -69.6361 -75.8097 -4446.68 -5.48121 -65.9382 -11.1587 -3983.4 ENERGY: 3177 2599.8449 3620.4535 5544.1779 9.3238 -91102.4814 2367.3348 0.0000 0.0000 0.0000 -76961.3464 0.0000 -76961.3464 -76961.3464 0.0000 -4298.3793 -4286.1541 329585.6008 -4298.3793 -4286.1541 LINE MINIMIZER BRACKET: DX 3.31152e-05 5.92672e-05 DU -0.010228 0.0165251 DUDX -172.625 -14.6797 268.188 PRESSURE: 3178 -4437.96 -74.3515 -66.4474 -74.3515 -4458.65 -7.74712 -66.4474 -7.74712 -3998.69 GPRESSURE: 3178 -4428.39 -73.3472 -69.6439 -75.8116 -4446.66 -5.5045 -65.935 -11.1801 -3983.41 ENERGY: 3178 2599.8741 3620.4646 5544.1782 9.3235 -91102.5235 2367.3366 0.0000 0.0000 0.0000 -76961.3464 0.0000 -76961.3464 -76961.3464 0.0000 -4298.4372 -4286.1518 329585.6008 -4298.4372 -4286.1518 LINE MINIMIZER BRACKET: DX 3.31152e-05 5.92672e-06 DU -0.010228 4.88728e-05 DUDX -172.625 -14.6797 13.5891 PRESSURE: 3179 -4437.93 -74.3475 -66.4437 -74.3475 -4458.62 -7.72686 -66.4437 -7.72686 -3998.64 GPRESSURE: 3179 -4428.39 -73.3483 -69.6397 -75.8097 -4446.67 -5.48977 -65.9385 -11.1666 -3983.4 ENERGY: 3179 2599.8543 3620.4570 5544.1780 9.3237 -91102.4942 2367.3354 0.0000 0.0000 0.0000 -76961.3458 0.0000 -76961.3458 -76961.3458 0.0000 -4298.3971 -4286.1526 329585.6008 -4298.3971 -4286.1526 LINE MINIMIZER BRACKET: DX 3.31152e-05 1.89747e-06 DU -0.010228 0.000648992 DUDX -172.625 -14.6797 -5.60401 PRESSURE: 3180 -4437.91 -74.3465 -66.4402 -74.3465 -4458.6 -7.71573 -66.4402 -7.71573 -3998.62 GPRESSURE: 3180 -4428.39 -73.3497 -69.6361 -75.8097 -4446.68 -5.4812 -65.9382 -11.1587 -3983.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2599.8449 3620.4535 5544.1779 9.3238 -91102.4814 2367.3348 0.0000 0.0000 0.0000 -76961.3464 0.0000 -76961.3464 -76961.3464 0.0000 -4298.3793 -4286.1541 329585.6008 -4298.3793 -4286.1541 LINE MINIMIZER REDUCING GRADIENT FROM 4145.44 TO 4.14544 PRESSURE: 3181 -4433.68 -76.1125 -66.5739 -76.1125 -4454.33 -11.4446 -66.5739 -11.4446 -3988.23 GPRESSURE: 3181 -4427.12 -73.871 -70.956 -76.849 -4445.38 -9.4538 -66.5074 -14.7379 -3977.4 ENERGY: 3181 2599.2629 3620.3227 5544.1234 9.3414 -91103.0188 2367.1184 0.0000 0.0000 0.0000 -76962.8500 0.0000 -76962.8500 -76962.8500 0.0000 -4292.0781 -4283.3014 329585.6008 -4292.0781 -4283.3014 PRESSURE: 3182 -4430.34 -78.0311 -66.6427 -78.0311 -4451.06 -15.1634 -66.6427 -15.1634 -3978.81 GPRESSURE: 3182 -4425.86 -74.5245 -72.1757 -78.022 -4444.04 -13.445 -66.9756 -18.3328 -3971.54 ENERGY: 3182 2599.3688 3620.4096 5544.0799 9.3745 -91103.5781 2367.0098 0.0000 0.0000 0.0000 -76963.3354 0.0000 -76963.3354 -76963.3354 0.0000 -4286.7358 -4280.4781 329585.6008 -4286.7358 -4280.4781 PRESSURE: 3183 -4426.35 -81.8837 -66.8811 -81.8837 -4447.81 -22.6683 -66.8811 -22.6683 -3962.55 GPRESSURE: 3183 -4423.33 -75.8534 -74.5913 -80.3575 -4441.45 -21.5214 -67.8969 -25.6181 -3959.86 ENERGY: 3183 2601.6468 3621.2373 5544.0259 9.4865 -91104.7513 2367.1254 0.0000 0.0000 0.0000 -76961.2295 0.0000 -76961.2295 -76961.2295 0.0000 -4278.9068 -4274.8830 329585.6008 -4278.9068 -4274.8830 LINE MINIMIZER BRACKET: DX 0.000478636 0.000957273 DU -0.485459 2.10593 DUDX -2018.36 108.814 4393.09 PRESSURE: 3184 -4430.63 -77.8375 -66.6287 -77.8375 -4451.33 -14.7903 -66.6287 -14.7903 -3979.7 GPRESSURE: 3184 -4425.99 -74.4585 -72.0485 -77.9042 -4444.16 -13.0454 -66.9254 -17.9726 -3972.11 ENERGY: 3184 2599.3273 3620.3911 5544.0838 9.3705 -91103.5170 2367.0158 0.0000 0.0000 0.0000 -76963.3285 0.0000 -76963.3285 -76963.3285 0.0000 -4287.2220 -4280.7542 329585.6008 -4287.2220 -4280.7542 LINE MINIMIZER BRACKET: DX 4.78636e-05 0.000957273 DU -0.00691002 2.10593 DUDX -103.9 108.814 4393.09 PRESSURE: 3185 -4430.4 -77.9802 -66.6434 -77.9802 -4451.11 -15.0853 -66.6434 -15.0853 -3979.01 GPRESSURE: 3185 -4425.88 -74.5006 -72.1528 -77.9872 -4444.06 -13.3612 -66.9683 -18.2577 -3971.67 ENERGY: 3185 2599.3593 3620.4055 5544.0807 9.3736 -91103.5656 2367.0110 0.0000 0.0000 0.0000 -76963.3354 0.0000 -76963.3354 -76963.3354 0.0000 -4286.8402 -4280.5381 329585.6008 -4286.8402 -4280.5381 LINE MINIMIZER BRACKET: DX 1.02855e-05 0.000957273 DU -6.00348e-06 2.10593 DUDX 63.0749 108.814 4393.09 PRESSURE: 3186 -4430.34 -78.0311 -66.6427 -78.0311 -4451.06 -15.1634 -66.6427 -15.1634 -3978.81 GPRESSURE: 3186 -4425.86 -74.5245 -72.1757 -78.022 -4444.04 -13.445 -66.9756 -18.3328 -3971.54 ENERGY: 3186 2599.3688 3620.4096 5544.0799 9.3745 -91103.5781 2367.0098 0.0000 0.0000 0.0000 -76963.3355 0.0000 -76963.3355 -76963.3355 0.0000 -4286.7358 -4280.4781 329585.6008 -4286.7358 -4280.4781 LINE MINIMIZER REDUCING GRADIENT FROM 4314.54 TO 4.31454 PRESSURE: 3187 -4424.17 -78.1634 -66.9504 -78.1634 -4442.75 -14.2189 -66.9504 -14.2189 -3970.28 GPRESSURE: 3187 -4425.96 -73.904 -72.6311 -77.6004 -4442.25 -13.0453 -67.2828 -17.359 -3970.64 ENERGY: 3187 2597.1851 3619.8067 5543.9948 9.4257 -91102.0090 2366.8251 0.0000 0.0000 0.0000 -76964.7717 0.0000 -76964.7717 -76964.7717 0.0000 -4279.0664 -4279.6190 329585.6008 -4279.0664 -4279.6190 PRESSURE: 3188 -4419.11 -78.3241 -67.2921 -78.3241 -4435.76 -13.2687 -67.2921 -13.2687 -3962.77 GPRESSURE: 3188 -4426.18 -73.2995 -73.0894 -77.1876 -4440.65 -12.6703 -67.6064 -16.4112 -3969.88 ENERGY: 3188 2595.7055 3619.4337 5543.9213 9.4889 -91100.5622 2366.7508 0.0000 0.0000 0.0000 -76965.2619 0.0000 -76965.2619 -76965.2619 0.0000 -4272.5445 -4278.9032 329585.6008 -4272.5445 -4278.9032 PRESSURE: 3189 -4411.98 -78.6377 -67.8798 -78.6377 -4424.94 -11.4162 -67.8798 -11.4162 -3950.2 GPRESSURE: 3189 -4426.66 -72.0887 -73.8238 -76.3449 -4437.17 -11.9942 -68.0786 -14.5886 -3968.19 ENERGY: 3189 2594.8669 3619.3790 5543.8093 9.6514 -91097.5590 2366.9434 0.0000 0.0000 0.0000 -76962.9089 0.0000 -76962.9089 -76962.9089 0.0000 -4262.3745 -4277.3417 329585.6008 -4262.3745 -4277.3417 LINE MINIMIZER BRACKET: DX 0.000458935 0.000917871 DU -0.490233 2.35295 DUDX -2028.75 260.279 4882.86 PRESSURE: 3190 -4419.57 -78.2944 -67.2595 -78.2944 -4436.42 -13.3643 -67.2595 -13.3643 -3963.47 GPRESSURE: 3190 -4426.16 -73.3475 -73.0459 -77.2153 -4440.82 -12.7083 -67.5783 -16.5072 -3969.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2595.8218 3619.4607 5543.9282 9.4821 -91100.7099 2366.7532 0.0000 0.0000 0.0000 -76965.2640 0.0000 -76965.2640 -76965.2640 0.0000 -4273.1552 -4278.9784 329585.6008 -4273.1552 -4278.9784 LINE MINIMIZER BRACKET: DX 0.000413042 4.58935e-05 DU -0.492368 0.00213545 DUDX -2028.75 30.816 260.279 PRESSURE: 3191 -4419.99 -78.2822 -67.221 -78.2822 -4437 -13.4482 -67.221 -13.4482 -3964.12 GPRESSURE: 3191 -4426.14 -73.4028 -72.9984 -77.2552 -4440.96 -12.7393 -67.5409 -16.5908 -3970.03 ENERGY: 3191 2595.9325 3619.4869 5543.9344 9.4760 -91100.8376 2366.7563 0.0000 0.0000 0.0000 -76965.2515 0.0000 -76965.2515 -76965.2515 0.0000 -4273.7070 -4279.0402 329585.6008 -4273.7070 -4279.0402 LINE MINIMIZER BRACKET: DX 4.13042e-05 4.58935e-05 DU -0.0125168 0.00213545 DUDX -175.384 30.816 260.279 PRESSURE: 3192 -4419.62 -78.2949 -67.2581 -78.2949 -4436.48 -13.3736 -67.2581 -13.3736 -3963.54 GPRESSURE: 3192 -4426.16 -73.3549 -73.0432 -77.2213 -4440.84 -12.712 -67.5765 -16.5163 -3969.97 ENERGY: 3192 2595.8326 3619.4632 5543.9288 9.4815 -91100.7252 2366.7535 0.0000 0.0000 0.0000 -76965.2657 0.0000 -76965.2657 -76965.2657 0.0000 -4273.2130 -4278.9876 329585.6008 -4273.2130 -4278.9876 LINE MINIMIZER BRACKET: DX 3.71738e-05 4.13042e-06 DU -0.0141931 0.00167629 DUDX -175.384 10.1955 30.816 PRESSURE: 3193 -4419.65 -78.2987 -67.2466 -78.2987 -4436.53 -13.3819 -67.2466 -13.3819 -3963.59 GPRESSURE: 3193 -4426.15 -73.3648 -73.031 -77.2298 -4440.84 -12.7157 -67.5652 -16.5247 -3969.97 ENERGY: 3193 2595.8424 3619.4655 5543.9293 9.4809 -91100.7312 2366.7537 0.0000 0.0000 0.0000 -76965.2594 0.0000 -76965.2594 -76965.2594 0.0000 -4273.2559 -4278.9867 329585.6008 -4273.2559 -4278.9867 LINE MINIMIZER BRACKET: DX 3.71738e-06 4.13042e-06 DU -0.00633194 0.00167629 DUDX -8.39273 10.1955 30.816 PRESSURE: 3194 -4419.62 -78.2926 -67.2562 -78.2926 -4436.48 -13.371 -67.2562 -13.371 -3963.54 GPRESSURE: 3194 -4426.16 -73.3533 -73.0413 -77.2195 -4440.83 -12.7089 -67.5747 -16.5137 -3969.97 ENERGY: 3194 2595.8336 3619.4634 5543.9288 9.4814 -91100.7241 2366.7535 0.0000 0.0000 0.0000 -76965.2634 0.0000 -76965.2634 -76965.2634 0.0000 -4273.2152 -4278.9855 329585.6008 -4273.2152 -4278.9855 LINE MINIMIZER BRACKET: DX 3.71738e-07 4.13042e-06 DU -0.00233412 0.00167629 DUDX 8.32895 10.1955 30.816 PRESSURE: 3195 -4419.62 -78.2949 -67.258 -78.2949 -4436.48 -13.3736 -67.258 -13.3736 -3963.54 GPRESSURE: 3195 -4426.16 -73.3549 -73.0432 -77.2213 -4440.84 -12.712 -67.5765 -16.5163 -3969.97 ENERGY: 3195 2595.8326 3619.4632 5543.9288 9.4815 -91100.7252 2366.7535 0.0000 0.0000 0.0000 -76965.2657 0.0000 -76965.2657 -76965.2657 0.0000 -4273.2130 -4278.9876 329585.6008 -4273.2130 -4278.9876 LINE MINIMIZER REDUCING GRADIENT FROM 3721.96 TO 3.72196 PRESSURE: 3196 -4418.6 -76.5698 -68.377 -76.5698 -4432.75 -12.7789 -68.377 -12.7789 -3966.98 GPRESSURE: 3196 -4426.8 -72.6631 -72.7629 -76.1297 -4438.75 -12.3232 -67.2027 -15.757 -3973.57 ENERGY: 3196 2595.0671 3618.8154 5543.8868 9.4872 -91100.7461 2366.8395 0.0000 0.0000 0.0000 -76966.6501 0.0000 -76966.6501 -76966.6501 0.0000 -4272.7753 -4279.7076 329585.6008 -4272.7753 -4279.7076 PRESSURE: 3197 -4418.4 -74.864 -69.3927 -74.864 -4429.92 -12.0593 -69.3927 -12.0593 -3971.21 GPRESSURE: 3197 -4427.44 -71.9842 -72.3469 -75.0488 -4436.59 -11.834 -66.6971 -14.8816 -3977.22 ENERGY: 3197 2594.9296 3618.3793 5543.8556 9.4986 -91100.7459 2367.0158 0.0000 0.0000 0.0000 -76967.0670 0.0000 -76967.0670 -76967.0670 0.0000 -4273.1769 -4280.4173 329585.6008 -4273.1769 -4280.4173 PRESSURE: 3198 -4420.51 -71.4625 -71.5893 -71.4625 -4427.29 -10.7389 -71.5893 -10.7389 -3982.15 GPRESSURE: 3198 -4428.64 -70.6495 -71.5707 -72.8897 -4432.36 -10.9848 -65.766 -13.2863 -3984.76 ENERGY: 3198 2596.5479 3618.1430 5543.8256 9.5384 -91100.8133 2367.6456 0.0000 0.0000 0.0000 -76965.1128 0.0000 -76965.1128 -76965.1128 0.0000 -4276.6480 -4281.9224 329585.6008 -4276.6480 -4281.9224 LINE MINIMIZER BRACKET: DX 0.000496941 0.000993883 DU -0.416881 1.95417 DUDX -1842.83 40.0254 3839.96 PRESSURE: 3199 -4418.39 -75.0299 -69.3031 -75.0299 -4430.15 -12.1215 -69.3031 -12.1215 -3970.72 GPRESSURE: 3199 -4427.38 -72.0475 -72.4025 -75.1535 -4436.79 -11.8729 -66.7605 -14.9582 -3976.83 ENERGY: 3199 2594.9150 3618.4134 5543.8583 9.4972 -91100.7355 2366.9941 0.0000 0.0000 0.0000 -76967.0575 0.0000 -76967.0575 -76967.0575 0.0000 -4273.0857 -4280.3345 329585.6008 -4273.0857 -4280.3345 LINE MINIMIZER BRACKET: DX 4.96941e-05 0.000993883 DU -0.00947826 1.95417 DUDX -148.602 40.0254 3839.96 PRESSURE: 3200 -4418.39 -74.8861 -69.3808 -74.8861 -4429.94 -12.065 -69.3808 -12.065 -3971.16 GPRESSURE: 3200 -4427.42 -71.996 -72.3497 -75.0649 -4436.61 -11.8374 -66.7005 -14.8889 -3977.19 TIMING: 3200 CPU: 32.9554, 0.0101678/step Wall: 32.9554, 0.0101678/step, 0.00225951 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 2594.9278 3618.3826 5543.8559 9.4984 -91100.7405 2367.0136 0.0000 0.0000 0.0000 -76967.0621 0.0000 -76967.0621 -76967.0621 0.0000 -4273.1624 -4280.4039 329585.6008 -4273.1624 -4280.4039 LINE MINIMIZER BRACKET: DX 4.96941e-06 0.000993883 DU -0.0049106 1.95417 DUDX 21.1453 40.0254 3839.96 PRESSURE: 3201 -4418.4 -74.864 -69.3927 -74.864 -4429.92 -12.0593 -69.3927 -12.0593 -3971.21 GPRESSURE: 3201 -4427.44 -71.9842 -72.3469 -75.0488 -4436.59 -11.834 -66.6971 -14.8816 -3977.22 ENERGY: 3201 2594.9296 3618.3793 5543.8556 9.4986 -91100.7459 2367.0158 0.0000 0.0000 0.0000 -76967.0670 0.0000 -76967.0670 -76967.0670 0.0000 -4273.1769 -4280.4173 329585.6008 -4273.1769 -4280.4173 LINE MINIMIZER REDUCING GRADIENT FROM 4074.09 TO 4.07409 PRESSURE: 3202 -4426.53 -74.8808 -69.171 -74.8808 -4435.99 -14.8793 -69.171 -14.8793 -3972.66 GPRESSURE: 3202 -4430.5 -73.6036 -71.7483 -76.3748 -4438.33 -14.339 -65.8598 -17.1605 -3973.68 ENERGY: 3202 2596.3785 3618.0636 5543.8331 9.4514 -91103.3790 2367.1629 0.0000 0.0000 0.0000 -76968.4895 0.0000 -76968.4895 -76968.4895 0.0000 -4278.3934 -4280.8380 329585.6008 -4278.3934 -4280.8380 PRESSURE: 3203 -4435.63 -74.8651 -68.9505 -74.8651 -4443.09 -17.7141 -68.9505 -17.7141 -3974.89 GPRESSURE: 3203 -4433.62 -75.2073 -71.132 -77.6802 -4440.03 -16.8919 -64.9989 -19.4869 -3970.11 ENERGY: 3203 2598.4752 3617.9799 5543.8228 9.4162 -91105.9852 2367.4061 0.0000 0.0000 0.0000 -76968.8850 0.0000 -76968.8850 -76968.8850 0.0000 -4284.5349 -4281.2534 329585.6008 -4284.5349 -4281.2534 PRESSURE: 3204 -4456.99 -74.7527 -68.6665 -74.7527 -4460.49 -23.2826 -68.6665 -23.2826 -3982.01 GPRESSURE: 3204 -4440.26 -78.414 -69.9785 -80.2469 -4443.46 -21.9483 -63.3544 -24.0807 -3963.21 ENERGY: 3204 2604.6246 3618.5084 5543.8394 9.3813 -91111.3227 2368.1878 0.0000 0.0000 0.0000 -76966.7812 0.0000 -76966.7812 -76966.7812 0.0000 -4299.8296 -4282.3095 329585.6008 -4299.8296 -4282.3095 LINE MINIMIZER BRACKET: DX 0.000468848 0.000937696 DU -0.395546 2.10378 DUDX -1963.36 153.498 4429.32 PRESSURE: 3205 -4434.71 -74.8608 -68.9655 -74.8608 -4442.32 -17.422 -68.9655 -17.422 -3974.63 GPRESSURE: 3205 -4433.34 -75.0405 -71.1882 -77.5447 -4439.85 -16.6275 -65.0799 -19.2443 -3970.47 ENERGY: 3205 2598.2363 3617.9778 5543.8233 9.4192 -91105.7329 2367.3774 0.0000 0.0000 0.0000 -76968.8989 0.0000 -76968.8989 -76968.8989 0.0000 -4283.8876 -4281.2207 329585.6008 -4283.8876 -4281.2207 LINE MINIMIZER BRACKET: DX 0.000421963 4.68848e-05 DU -0.409404 0.013858 DUDX -1963.36 -58.6416 153.498 PRESSURE: 3206 -4434.79 -74.8602 -68.9741 -74.8602 -4442.39 -17.4484 -68.9741 -17.4484 -3974.66 GPRESSURE: 3206 -4433.36 -75.0566 -71.193 -77.5569 -4439.86 -16.6511 -65.0821 -19.2653 -3970.43 ENERGY: 3206 2598.2599 3617.9779 5543.8232 9.4189 -91105.7531 2367.3802 0.0000 0.0000 0.0000 -76968.8929 0.0000 -76968.8929 -76968.8929 0.0000 -4283.9460 -4281.2176 329585.6008 -4283.9460 -4281.2176 LINE MINIMIZER BRACKET: DX 0.000421963 4.68848e-06 DU -0.409404 0.00594454 DUDX -1963.36 -58.6416 -37.457 PRESSURE: 3207 -4434.71 -74.8608 -68.9655 -74.8608 -4442.32 -17.422 -68.9655 -17.422 -3974.63 GPRESSURE: 3207 -4433.34 -75.0405 -71.1882 -77.5447 -4439.85 -16.6275 -65.0799 -19.2443 -3970.47 ENERGY: 3207 2598.2363 3617.9778 5543.8233 9.4192 -91105.7329 2367.3774 0.0000 0.0000 0.0000 -76968.8989 0.0000 -76968.8989 -76968.8989 0.0000 -4283.8876 -4281.2207 329585.6008 -4283.8876 -4281.2207 LINE MINIMIZER REDUCING GRADIENT FROM 3981.43 TO 3.98143 PRESSURE: 3208 -4444.6 -74.5503 -68.5195 -74.5503 -4449.23 -18.4523 -68.5195 -18.4523 -3980.52 GPRESSURE: 3208 -4437.73 -75.1355 -71.2579 -77.7706 -4442.51 -17.3779 -65.4161 -19.7166 -3972.26 ENERGY: 3208 2599.3059 3618.0017 5543.7815 9.3729 -91108.2882 2367.5207 0.0000 0.0000 0.0000 -76970.3055 0.0000 -76970.3055 -76970.3055 0.0000 -4291.4524 -4284.1665 329585.6008 -4291.4524 -4284.1665 PRESSURE: 3209 -4455.46 -74.221 -67.9611 -74.221 -4457.31 -19.4336 -67.9611 -19.4336 -3987.24 GPRESSURE: 3209 -4442.19 -75.2359 -71.1956 -77.9975 -4445.33 -18.124 -65.6155 -20.1904 -3974.09 ENERGY: 3209 2601.0223 3618.2236 5543.7513 9.3389 -91110.9025 2367.7572 0.0000 0.0000 0.0000 -76970.8093 0.0000 -76970.8093 -76970.8093 0.0000 -4300.0049 -4287.2047 329585.6008 -4300.0049 -4287.2047 PRESSURE: 3210 -4479.78 -73.5161 -66.8326 -73.5161 -4476.68 -21.1979 -66.8326 -21.1979 -4003.13 GPRESSURE: 3210 -4451.06 -75.4667 -70.9945 -78.4644 -4451.14 -19.5189 -65.96 -21.0527 -3977.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2606.4023 3619.2627 5543.7254 9.3074 -91116.1358 2368.5151 0.0000 0.0000 0.0000 -76968.9229 0.0000 -76968.9229 -76968.9229 0.0000 -4319.8652 -4293.3629 329585.6008 -4319.8652 -4293.3629 LINE MINIMIZER BRACKET: DX 0.0004775 0.000955001 DU -0.503797 1.88639 DUDX -1981.6 22.0178 4058.79 PRESSURE: 3211 -4454.35 -74.254 -68.0129 -74.254 -4456.46 -19.3545 -68.0129 -19.3545 -3986.53 GPRESSURE: 3211 -4441.76 -75.2258 -71.2005 -77.9742 -4445.05 -18.0672 -65.591 -20.159 -3973.9 ENERGY: 3211 2600.8215 3618.1925 5543.7538 9.3417 -91110.6441 2367.7293 0.0000 0.0000 0.0000 -76970.8053 0.0000 -76970.8053 -76970.8053 0.0000 -4299.1119 -4286.9032 329585.6008 -4299.1119 -4286.9032 LINE MINIMIZER BRACKET: DX 4.775e-05 0.000955001 DU -0.00401466 1.88639 DUDX -178.538 22.0178 4058.79 PRESSURE: 3212 -4455.34 -74.2228 -67.9685 -74.2228 -4457.22 -19.4273 -67.9685 -19.4273 -3987.18 GPRESSURE: 3212 -4442.14 -75.2332 -71.1983 -77.9941 -4445.3 -18.1203 -65.6147 -20.1887 -3974.08 ENERGY: 3212 2601.0012 3618.2203 5543.7515 9.3392 -91110.8769 2367.7542 0.0000 0.0000 0.0000 -76970.8105 0.0000 -76970.8105 -76970.8105 0.0000 -4299.9132 -4287.1747 329585.6008 -4299.9132 -4287.1747 LINE MINIMIZER BRACKET: DX 4.27952e-05 4.95479e-06 DU -0.00525084 0.00123618 DUDX -178.538 1.20556 22.0178 LINE MINIMIZER REDUCING GRADIENT FROM 4015.06 TO 4.01506 PRESSURE: 3213 -4456.42 -73.1387 -68.3732 -73.1387 -4455.66 -18.2785 -68.3732 -18.2785 -3992.91 GPRESSURE: 3213 -4443.54 -73.2727 -70.8502 -76.2808 -4444.25 -17.4879 -65.7684 -18.6611 -3980.9 ENERGY: 3213 2600.0539 3617.8529 5543.6729 9.3210 -91111.2252 2368.0762 0.0000 0.0000 0.0000 -76972.2482 0.0000 -76972.2482 -76972.2482 0.0000 -4301.6623 -4289.5668 329585.6008 -4301.6623 -4289.5668 PRESSURE: 3214 -4458.38 -71.9726 -68.819 -71.9726 -4455.24 -17.1435 -68.819 -17.1435 -3999.56 GPRESSURE: 3214 -4444.92 -71.2452 -70.5192 -74.4933 -4443.34 -16.9165 -65.9369 -17.2013 -3987.86 ENERGY: 3214 2599.7275 3617.6705 5543.6023 9.3085 -91111.6217 2368.4906 0.0000 0.0000 0.0000 -76972.8224 0.0000 -76972.8224 -76972.8224 0.0000 -4304.3920 -4292.0398 329585.6008 -4304.3920 -4292.0398 PRESSURE: 3215 -4465.11 -69.7168 -69.6124 -69.7168 -4457.19 -14.7494 -69.6124 -14.7494 -4015.37 GPRESSURE: 3215 -4447.77 -67.3342 -69.7222 -71.054 -4441.27 -15.7717 -66.1443 -14.2635 -4001.93 ENERGY: 3215 2600.9400 3617.8607 5543.4848 9.3003 -91112.3593 2369.6028 0.0000 0.0000 0.0000 -76971.1708 0.0000 -76971.1708 -76971.1708 0.0000 -4312.5531 -4296.9903 329585.6008 -4312.5531 -4296.9903 LINE MINIMIZER BRACKET: DX 0.000468673 0.000937346 DU -0.57424 1.65169 DUDX -2081.59 -146.991 3745.71 PRESSURE: 3216 -4458.9 -71.749 -68.9013 -71.749 -4455.25 -16.9033 -68.9013 -16.9033 -4000.99 GPRESSURE: 3216 -4445.22 -70.8517 -70.4443 -74.1492 -4443.13 -16.7936 -65.9657 -16.8995 -3989.27 ENERGY: 3216 2599.7366 3617.6562 5543.5891 9.3066 -91111.6993 2368.5847 0.0000 0.0000 0.0000 -76972.8260 0.0000 -76972.8260 -76972.8260 0.0000 -4305.0466 -4292.5361 329585.6008 -4305.0466 -4292.5361 LINE MINIMIZER BRACKET: DX 9.37346e-05 0.000843612 DU -0.00354707 1.65524 DUDX -146.991 240.282 3745.71 PRESSURE: 3217 -4458.66 -71.8445 -68.8803 -71.8445 -4455.21 -17.0026 -68.8803 -17.0026 -4000.37 GPRESSURE: 3217 -4445.08 -71.0206 -70.4927 -74.2971 -4443.19 -16.8416 -65.9676 -17.0253 -3988.65 ENERGY: 3217 2599.7296 3617.6614 5543.5947 9.3074 -91111.6558 2368.5436 0.0000 0.0000 0.0000 -76972.8189 0.0000 -76972.8189 -76972.8189 0.0000 -4304.7476 -4292.3102 329585.6008 -4304.7476 -4292.3102 LINE MINIMIZER BRACKET: DX 4.04905e-05 0.000843612 DU -0.00705211 1.65524 DUDX 72.792 240.282 3745.71 PRESSURE: 3218 -4458.9 -71.749 -68.9013 -71.749 -4455.25 -16.9033 -68.9013 -16.9033 -4000.99 GPRESSURE: 3218 -4445.22 -70.8517 -70.4443 -74.1492 -4443.13 -16.7936 -65.9657 -16.8995 -3989.27 ENERGY: 3218 2599.7366 3617.6562 5543.5891 9.3066 -91111.6992 2368.5847 0.0000 0.0000 0.0000 -76972.8260 0.0000 -76972.8260 -76972.8260 0.0000 -4305.0466 -4292.5361 329585.6008 -4305.0466 -4292.5361 LINE MINIMIZER REDUCING GRADIENT FROM 4558.84 TO 4.55884 PRESSURE: 3219 -4457.29 -73.3859 -68.5794 -73.3859 -4452.09 -17.6254 -68.5794 -17.6254 -3991.7 GPRESSURE: 3219 -4446.02 -71.8864 -68.8696 -75.0904 -4442.49 -18.5799 -64.4863 -17.2605 -3984.13 ENERGY: 3219 2598.2432 3617.2904 5543.4827 9.3119 -91111.5435 2368.9563 0.0000 0.0000 0.0000 -76974.2589 0.0000 -76974.2589 -76974.2589 0.0000 -4300.3634 -4290.8817 329585.6008 -4300.3634 -4290.8817 PRESSURE: 3220 -4456.78 -75.0284 -68.2191 -75.0284 -4450.32 -18.2688 -68.2191 -18.2688 -3983.32 GPRESSURE: 3220 -4446.82 -72.9493 -67.2317 -76.0569 -4442.05 -20.3274 -62.9454 -17.5704 -3978.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2597.4154 3617.1330 5543.3867 9.3255 -91111.4131 2369.4406 0.0000 0.0000 0.0000 -76974.7118 0.0000 -76974.7118 -76974.7118 0.0000 -4296.8050 -4289.2825 329585.6008 -4296.8050 -4289.2825 PRESSURE: 3221 -4459.15 -78.2466 -67.4987 -78.2466 -4450.28 -19.3913 -67.4987 -19.3913 -3969.47 GPRESSURE: 3221 -4448.54 -75.0957 -63.9166 -77.9867 -4441.12 -23.7367 -59.8222 -18.1363 -3968.79 ENERGY: 3221 2597.7707 3617.4436 5543.2262 9.3776 -91111.1520 2370.7547 0.0000 0.0000 0.0000 -76972.5792 0.0000 -76972.5792 -76972.5792 0.0000 -4292.9688 -4286.1519 329585.6008 -4292.9688 -4286.1519 LINE MINIMIZER BRACKET: DX 0.000424702 0.000849404 DU -0.452855 2.13252 DUDX -2207.01 151.424 4919.44 PRESSURE: 3222 -4456.77 -74.8586 -68.2675 -74.8586 -4450.41 -18.2129 -68.2675 -18.2129 -3984.12 GPRESSURE: 3222 -4446.73 -72.8362 -67.4074 -75.9545 -4442.07 -20.1613 -63.1143 -17.5463 -3979.5 ENERGY: 3222 2597.4682 3617.1393 5543.3959 9.3238 -91111.4192 2369.3871 0.0000 0.0000 0.0000 -76974.7050 0.0000 -76974.7050 -76974.7050 0.0000 -4297.1036 -4289.4330 329585.6008 -4297.1036 -4289.4330 LINE MINIMIZER BRACKET: DX 4.24702e-05 0.000849404 DU -0.00678684 2.13252 DUDX -85.0043 151.424 4919.44 PRESSURE: 3223 -4456.78 -74.9793 -68.2302 -74.9793 -4450.36 -18.2512 -68.2302 -18.2512 -3983.52 GPRESSURE: 3223 -4446.79 -72.9138 -67.2738 -76.0242 -4442.07 -20.2834 -62.9858 -17.5608 -3979.11 ENERGY: 3223 2597.4276 3617.1343 5543.3890 9.3251 -91111.4195 2369.4275 0.0000 0.0000 0.0000 -76974.7160 0.0000 -76974.7160 -76974.7160 0.0000 -4296.8825 -4289.3248 329585.6008 -4296.8825 -4289.3248 LINE MINIMIZER BRACKET: DX 3.21385e-05 1.03317e-05 DU -0.0110401 0.00425329 DUDX -85.0043 93.9618 151.424 PRESSURE: 3224 -4456.77 -74.9655 -68.2289 -74.9655 -4450.36 -18.2482 -68.2289 -18.2482 -3983.58 GPRESSURE: 3224 -4446.78 -72.9047 -67.283 -76.0161 -4442.07 -20.2715 -62.9944 -17.5602 -3979.14 ENERGY: 3224 2597.4318 3617.1348 5543.3897 9.3250 -91111.4134 2369.4231 0.0000 0.0000 0.0000 -76974.7090 0.0000 -76974.7090 -76974.7090 0.0000 -4296.8988 -4289.3292 329585.6008 -4296.8988 -4289.3292 LINE MINIMIZER BRACKET: DX 3.45135e-06 1.03317e-05 DU -0.00699443 0.00425329 DUDX 74.6691 93.9618 151.424 PRESSURE: 3225 -4456.78 -74.9793 -68.2302 -74.9793 -4450.36 -18.2512 -68.2302 -18.2512 -3983.52 GPRESSURE: 3225 -4446.79 -72.9138 -67.2738 -76.0242 -4442.07 -20.2834 -62.9858 -17.5608 -3979.11 ENERGY: 3225 2597.4276 3617.1343 5543.3890 9.3251 -91111.4195 2369.4275 0.0000 0.0000 0.0000 -76974.7160 0.0000 -76974.7160 -76974.7160 0.0000 -4296.8825 -4289.3248 329585.6008 -4296.8825 -4289.3248 LINE MINIMIZER REDUCING GRADIENT FROM 3791.23 TO 3.79123 PRESSURE: 3226 -4454.59 -75.0066 -68.4706 -75.0066 -4447.57 -20.3886 -68.4706 -20.3886 -3976.86 GPRESSURE: 3226 -4445.25 -73.8758 -67.1917 -76.4333 -4440.93 -23.1795 -62.9444 -19.698 -3973.1 ENERGY: 3226 2596.9878 3617.6891 5543.3090 9.3587 -91113.1990 2369.7923 0.0000 0.0000 0.0000 -76976.0621 0.0000 -76976.0621 -76976.0621 0.0000 -4293.0070 -4286.4262 329585.6008 -4293.0070 -4286.4262 PRESSURE: 3227 -4453.32 -75.0448 -68.7478 -75.0448 -4445.75 -22.4183 -68.7478 -22.4183 -3971.09 GPRESSURE: 3227 -4443.76 -74.8701 -67.1336 -76.8512 -4439.81 -26.0014 -62.9309 -21.7583 -3967.21 ENERGY: 3227 2597.1661 3618.4501 5543.2403 9.4045 -91115.0076 2370.2458 0.0000 0.0000 0.0000 -76976.5007 0.0000 -76976.5007 -76976.5007 0.0000 -4290.0537 -4283.5924 329585.6008 -4290.0537 -4283.5924 PRESSURE: 3228 -4453.6 -75.1118 -69.2098 -75.1118 -4444.99 -26.4937 -69.2098 -26.4937 -3961.73 GPRESSURE: 3228 -4440.92 -76.8704 -66.8965 -77.6978 -4437.63 -31.7214 -62.7789 -25.9789 -3955.4 ENERGY: 3228 2599.3849 3620.5905 5543.1367 9.5328 -91118.5955 2371.4240 0.0000 0.0000 0.0000 -76974.5266 0.0000 -76974.5266 -76974.5266 0.0000 -4286.7732 -4277.9812 329585.6008 -4286.7732 -4277.9812 LINE MINIMIZER BRACKET: DX 0.000473532 0.000947064 DU -0.438667 1.97416 DUDX -1827.29 140.657 4103.13 PRESSURE: 3229 -4453.39 -75.0374 -68.7255 -75.0374 -4445.87 -22.2146 -68.7255 -22.2146 -3971.6 GPRESSURE: 3229 -4443.89 -74.7664 -67.1446 -76.8067 -4439.91 -25.717 -62.9382 -21.5516 -3967.77 ENERGY: 3229 2597.1204 3618.3647 5543.2466 9.3994 -91114.8097 2370.1964 0.0000 0.0000 0.0000 -76976.4821 0.0000 -76976.4821 -76976.4821 0.0000 -4290.2891 -4283.8548 329585.6008 -4290.2891 -4283.8548 LINE MINIMIZER BRACKET: DX 4.73532e-05 0.000947064 DU -0.0186792 1.97416 DUDX -56.3847 140.657 4103.13 PRESSURE: 3230 -4453.33 -75.042 -68.7491 -75.042 -4445.76 -22.3887 -68.7491 -22.3887 -3971.15 GPRESSURE: 3230 -4443.77 -74.8549 -67.1391 -76.8437 -4439.81 -25.9603 -62.9361 -21.7287 -3967.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2597.1598 3618.4388 5543.2411 9.4039 -91114.9797 2370.2392 0.0000 0.0000 0.0000 -76976.4970 0.0000 -76976.4970 -76976.4970 0.0000 -4290.0820 -4283.6243 329585.6008 -4290.0820 -4283.6243 LINE MINIMIZER BRACKET: DX 6.22341e-06 0.000947064 DU -0.00377312 1.97416 DUDX 114.723 140.657 4103.13 PRESSURE: 3231 -4453.32 -75.0448 -68.7478 -75.0448 -4445.75 -22.4183 -68.7478 -22.4183 -3971.09 GPRESSURE: 3231 -4443.76 -74.8701 -67.1336 -76.8512 -4439.81 -26.0014 -62.9309 -21.7583 -3967.21 ENERGY: 3231 2597.1661 3618.4501 5543.2403 9.4045 -91115.0075 2370.2458 0.0000 0.0000 0.0000 -76976.5007 0.0000 -76976.5007 -76976.5007 0.0000 -4290.0537 -4283.5924 329585.6008 -4290.0537 -4283.5924 LINE MINIMIZER REDUCING GRADIENT FROM 4066.69 TO 4.06669 PRESSURE: 3232 -4447.46 -72.4408 -69.8378 -72.4408 -4440.6 -22.4882 -69.8378 -22.4882 -3974.87 GPRESSURE: 3232 -4439.06 -73.1664 -68.1991 -74.7239 -4435.48 -26.5458 -64.5189 -21.9392 -3969.92 ENERGY: 3232 2597.4447 3619.3836 5543.1750 9.4303 -91118.2253 2370.9860 0.0000 0.0000 0.0000 -76977.8057 0.0000 -76977.8057 -76977.8057 0.0000 -4287.6465 -4281.4856 329585.6008 -4287.6465 -4281.4856 PRESSURE: 3233 -4442.67 -69.8133 -70.9638 -69.8133 -4436.54 -22.5424 -70.9638 -22.5424 -3979.49 GPRESSURE: 3233 -4434.47 -71.4406 -69.289 -72.5821 -4431.26 -27.1058 -66.1321 -22.1554 -3972.65 ENERGY: 3233 2598.4108 3620.5559 5543.1215 9.4667 -91121.4719 2371.8191 0.0000 0.0000 0.0000 -76978.0979 0.0000 -76978.0979 -76978.0979 0.0000 -4286.2340 -4279.4610 329585.6008 -4286.2340 -4279.4610 PRESSURE: 3234 -4436.11 -64.6598 -73.1834 -64.6598 -4431.46 -22.5465 -73.1834 -22.5465 -3991.44 GPRESSURE: 3234 -4425.48 -68.0979 -71.4105 -68.4061 -4422.9 -28.2065 -69.3082 -22.5692 -3978.43 ENERGY: 3234 2602.4109 3623.6173 5543.0499 9.5716 -91128.0086 2373.7691 0.0000 0.0000 0.0000 -76975.5899 0.0000 -76975.5899 -76975.5899 0.0000 -4286.3372 -4275.6025 329585.6008 -4286.3372 -4275.6025 LINE MINIMIZER BRACKET: DX 0.00044952 0.00089904 DU -0.292253 2.50805 DUDX -1762.25 545.266 5186.53 PRESSURE: 3235 -4443.7 -70.3958 -70.7119 -70.3958 -4437.36 -22.5527 -70.7119 -22.5527 -3978.34 GPRESSURE: 3235 -4435.54 -71.8175 -69.0465 -73.0542 -4432.2 -26.9995 -65.77 -22.1255 -3972 ENERGY: 3235 2598.1299 3620.2675 5543.1326 9.4575 -91120.7270 2371.6209 0.0000 0.0000 0.0000 -76978.1186 0.0000 -76978.1186 -76978.1186 0.0000 -4286.4664 -4279.9140 329585.6008 -4286.4664 -4279.9140 LINE MINIMIZER BRACKET: DX 0.000347 0.00010252 DU -0.312864 0.0206115 DUDX -1762.25 18.5286 545.266 PRESSURE: 3236 -4444.04 -70.6038 -70.6185 -70.6038 -4437.65 -22.5583 -70.6185 -22.5583 -3977.96 GPRESSURE: 3236 -4435.87 -71.9555 -68.9553 -73.2255 -4432.53 -26.9656 -65.6391 -22.1187 -3971.78 ENERGY: 3236 2598.0430 3620.1727 5543.1365 9.4545 -91120.4691 2371.5549 0.0000 0.0000 0.0000 -76978.1076 0.0000 -76978.1076 -76978.1076 0.0000 -4286.5497 -4280.0608 329585.6008 -4286.5497 -4280.0608 LINE MINIMIZER BRACKET: DX 3.47e-05 0.00010252 DU -0.0109921 0.0206115 DUDX -159.698 18.5286 545.266 PRESSURE: 3237 -4443.73 -70.4168 -70.7013 -70.4168 -4437.39 -22.5521 -70.7013 -22.5521 -3978.3 GPRESSURE: 3237 -4435.57 -71.8315 -69.0359 -73.0715 -4432.23 -26.9952 -65.7552 -22.1239 -3971.98 ENERGY: 3237 2598.1210 3620.2580 5543.1330 9.4572 -91120.6992 2371.6143 0.0000 0.0000 0.0000 -76978.1158 0.0000 -76978.1158 -76978.1158 0.0000 -4286.4722 -4279.9266 329585.6008 -4286.4722 -4279.9266 LINE MINIMIZER BRACKET: DX 3.47e-06 0.00010252 DU -0.00277978 0.0206115 DUDX 0.724706 18.5286 545.266 PRESSURE: 3238 -4443.7 -70.3958 -70.7119 -70.3958 -4437.36 -22.5527 -70.7119 -22.5527 -3978.34 GPRESSURE: 3238 -4435.54 -71.8175 -69.0465 -73.0542 -4432.2 -26.9995 -65.77 -22.1255 -3972 ENERGY: 3238 2598.1299 3620.2675 5543.1326 9.4575 -91120.7270 2371.6209 0.0000 0.0000 0.0000 -76978.1186 0.0000 -76978.1186 -76978.1186 0.0000 -4286.4664 -4279.9140 329585.6008 -4286.4664 -4279.9140 LINE MINIMIZER REDUCING GRADIENT FROM 3761.34 TO 3.76134 PRESSURE: 3239 -4436.98 -71.227 -69.9641 -71.227 -4432.75 -21.3315 -69.9641 -21.3315 -3972.11 GPRESSURE: 3239 -4433.45 -72.0551 -68.4083 -73.2256 -4429.71 -25.9769 -65.7729 -20.4499 -3968.98 ENERGY: 3239 2598.2498 3620.3477 5543.0745 9.4051 -91123.0410 2372.4249 0.0000 0.0000 0.0000 -76979.5390 0.0000 -76979.5390 -76979.5390 0.0000 -4280.6123 -4277.3821 329585.6008 -4280.6123 -4277.3821 PRESSURE: 3240 -4431.19 -72.0894 -69.2236 -72.0894 -4428.92 -19.9888 -69.2236 -19.9888 -3966.62 GPRESSURE: 3240 -4431.42 -72.3215 -67.7752 -73.4234 -4427.14 -24.8572 -65.7784 -18.6752 -3965.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2598.9223 3620.6151 5543.0257 9.3586 -91125.3271 2373.3095 0.0000 0.0000 0.0000 -76980.0958 0.0000 -76980.0958 -76980.0958 0.0000 -4275.5760 -4274.8483 329585.6008 -4275.5760 -4274.8483 PRESSURE: 3241 -4422.1 -73.676 -67.7391 -73.676 -4423.94 -17.3928 -67.7391 -17.3928 -3957.96 GPRESSURE: 3241 -4427.26 -72.7276 -66.4998 -73.6752 -4422.07 -22.7615 -65.7842 -15.2733 -3960.12 ENERGY: 3241 2601.9263 3621.7113 5542.9566 9.2835 -91129.8553 2375.3254 0.0000 0.0000 0.0000 -76978.6523 0.0000 -76978.6523 -76978.6523 0.0000 -4267.9995 -4269.8180 329585.6008 -4267.9995 -4269.8180 LINE MINIMIZER BRACKET: DX 0.000472462 0.000944924 DU -0.556764 1.44351 DUDX -1998.16 -234.438 3308.22 PRESSURE: 3242 -4430.07 -72.2311 -69.0708 -72.2311 -4428.3 -19.7607 -69.0708 -19.7607 -3965.64 GPRESSURE: 3242 -4430.95 -72.3447 -67.6418 -73.4308 -4426.66 -24.6766 -65.7727 -18.3626 -3965.42 ENERGY: 3242 2599.1231 3620.6910 5543.0171 9.3501 -91125.7840 2373.4963 0.0000 0.0000 0.0000 -76980.1065 0.0000 -76980.1065 -76980.1065 0.0000 -4274.6702 -4274.3448 329585.6008 -4274.6702 -4274.3448 LINE MINIMIZER BRACKET: DX 9.44924e-05 0.000850431 DU -0.0106625 1.45418 DUDX -234.438 118.768 3308.22 PRESSURE: 3243 -4430.36 -72.1959 -69.1136 -72.1959 -4428.45 -19.8185 -69.1136 -19.8185 -3965.88 GPRESSURE: 3243 -4431.07 -72.3396 -67.68 -73.4295 -4426.78 -24.7223 -65.7771 -18.4424 -3965.55 ENERGY: 3243 2599.0695 3620.6708 5543.0193 9.3522 -91125.6633 2373.4481 0.0000 0.0000 0.0000 -76980.1034 0.0000 -76980.1034 -76980.1034 0.0000 -4274.8951 -4274.4698 329585.6008 -4274.8951 -4274.4698 LINE MINIMIZER BRACKET: DX 2.42277e-05 0.000850431 DU -0.00309268 1.45418 DUDX 28.2218 118.768 3308.22 PRESSURE: 3244 -4430.07 -72.2311 -69.0708 -72.2311 -4428.3 -19.7607 -69.0708 -19.7607 -3965.64 GPRESSURE: 3244 -4430.95 -72.3447 -67.6418 -73.4308 -4426.66 -24.6766 -65.7727 -18.3626 -3965.42 ENERGY: 3244 2599.1231 3620.6910 5543.0171 9.3501 -91125.7840 2373.4963 0.0000 0.0000 0.0000 -76980.1065 0.0000 -76980.1065 -76980.1065 0.0000 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3247 -4429.45 -78.5659 -63.7393 -78.715 -4421.06 -31.8899 -63.4579 -22.3129 -3931.72 ENERGY: 3247 2599.7317 3620.1518 5542.9963 9.0698 -91128.9584 2377.1369 0.0000 0.0000 0.0000 -76979.8719 0.0000 -76979.8719 -76979.8719 0.0000 -4251.1093 -4260.7394 329585.6008 -4251.1093 -4260.7394 LINE MINIMIZER BRACKET: DX 0.000439224 0.000878449 DU -0.433314 2.03795 DUDX -2013.09 154.836 4519.49 PRESSURE: 3248 -4420.7 -76.5381 -66.3131 -76.5381 -4420.51 -23.3117 -66.3131 -23.3117 -3943.45 GPRESSURE: 3248 -4430.14 -75.251 -65.7839 -75.8841 -4423.91 -28.1726 -64.6642 -20.2943 -3949.33 ENERGY: 3248 2598.1228 3620.0401 5542.9858 9.1968 -91127.2907 2375.0429 0.0000 0.0000 0.0000 -76981.9022 0.0000 -76981.9022 -76981.9022 0.0000 -4261.5527 -4267.7906 329585.6008 -4261.5527 -4267.7906 LINE MINIMIZER BRACKET: DX 4.39224e-05 0.000878449 DU -0.00764538 2.03795 DUDX -62.1295 154.836 4519.49 PRESSURE: 3249 -4420.4 -76.7259 -66.1868 -76.7259 -4420.28 -23.4414 -66.1868 -23.4414 -3942.62 GPRESSURE: 3249 -4430.12 -75.3812 -65.6949 -75.9977 -4423.81 -28.3008 -64.6056 -20.3599 -3948.69 ENERGY: 3249 2598.1312 3620.0289 5542.9854 9.1914 -91127.3553 2375.1120 0.0000 0.0000 0.0000 -76981.9064 0.0000 -76981.9064 -76981.9064 0.0000 -4261.1024 -4267.5357 329585.6008 -4261.1024 -4267.5357 LINE MINIMIZER BRACKET: DX 1.03386e-05 0.000878449 DU -0.00344533 2.03795 DUDX 103.76 154.836 4519.49 PRESSURE: 3250 -4420.32 -76.7786 -66.1475 -76.7786 -4420.21 -23.4842 -66.1475 -23.4842 -3942.37 GPRESSURE: 3250 -4430.12 -75.416 -65.6662 -76.0269 -4423.77 -28.3429 -64.5872 -20.3839 -3948.49 TIMING: 3250 CPU: 33.4661, 0.010214/step Wall: 33.4661, 0.010214/step, 0.00212792 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250 2598.1346 3620.0256 5542.9853 9.1897 -91127.3785 2375.1334 0.0000 0.0000 0.0000 -76981.9099 0.0000 -76981.9099 -76981.9099 0.0000 -4260.9688 -4267.4610 329585.6008 -4260.9688 -4267.4610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4640.13 TO 4.64013 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 -4426.17 -44.0522 -78.1766 -44.0522 -4414.2 -25.1503 -78.1766 -25.1503 -4078.05 GPRESSURE: 3251 -4412.39 -54.0534 -78.1822 -56.9887 -4418.34 -24.9326 -78.4812 -23.6188 -4053.6 ENERGY: 3251 2623.0480 3625.1563 5543.2968 9.7586 -91128.0814 2375.7840 0.0000 0.0000 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-599.618 -7.57509 296.752 PRESSURE: 3258 -4441.48 -71.8419 -66.1264 -71.8419 -4435.28 -22.531 -66.1264 -22.531 -3970.75 GPRESSURE: 3258 -4436.61 -73.7891 -65.2888 -76.1615 -4434.26 -24.905 -65.0661 -20.0392 -3968.42 ENERGY: 3258 2597.5681 3618.5257 5542.9976 9.3775 -91129.4062 2374.5973 0.0000 0.0000 0.0000 -76986.3399 0.0000 -76986.3399 -76986.3399 0.0000 -4282.5059 -4279.7642 329585.6008 -4282.5059 -4279.7642 LINE MINIMIZER BRACKET: DX 8.86765e-06 7.98089e-05 DU -0.0021802 0.0146487 DUDX -7.57509 22.8556 296.752 PRESSURE: 3259 -4441.47 -71.8416 -66.1264 -71.8416 -4435.27 -22.5331 -66.1264 -22.5331 -3970.75 GPRESSURE: 3259 -4436.6 -73.7881 -65.2891 -76.1596 -4434.25 -24.9083 -65.0658 -20.0412 -3968.41 ENERGY: 3259 2597.5663 3618.5260 5542.9976 9.3773 -91129.4036 2374.5976 0.0000 0.0000 0.0000 -76986.3387 0.0000 -76986.3387 -76986.3387 0.0000 -4282.4940 -4279.7571 329585.6008 -4282.4940 -4279.7571 LDB: ============= START OF LOAD BALANCING ============== 55.1615 LDB: ============== END OF LOAD BALANCING =============== 55.1616 LDB: =============== DONE WITH MIGRATION ================ 55.1633 LINE MINIMIZER BRACKET: DX 8.86765e-07 7.98089e-05 DU -0.0011897 0.0146487 DUDX 19.8129 22.8556 296.752 Info: useSync: 1 useProxySync: 0 PRESSURE: 3260 -4441.48 -71.8419 -66.1264 -71.8419 -4435.28 -22.531 -66.1264 -22.531 -3970.75 GPRESSURE: 3260 -4436.61 -73.7891 -65.2888 -76.1616 -4434.26 -24.905 -65.0661 -20.0392 -3968.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2597.5681 3618.5257 5542.9976 9.3775 -91129.4062 2374.5973 0.0000 0.0000 0.0000 -76986.3399 0.0000 -76986.3399 -76986.3399 0.0000 -4282.5059 -4279.7642 329585.6008 -4282.5059 -4279.7642 LINE MINIMIZER REDUCING GRADIENT FROM 5250.31 TO 5.25031 PRESSURE: 3261 -4447.49 -71.9346 -66.3188 -71.9346 -4442.21 -22.7383 -66.3188 -22.7383 -3975.75 GPRESSURE: 3261 -4439.16 -73.1167 -64.8012 -75.9379 -4436.33 -24.9209 -64.9406 -20.8717 -3970.73 ENERGY: 3261 2598.1462 3618.0607 5543.0091 9.3949 -91131.5227 2374.7021 0.0000 0.0000 0.0000 -76988.2098 0.0000 -76988.2098 -76988.2098 0.0000 -4288.4816 -4282.0735 329585.6008 -4288.4816 -4282.0735 PRESSURE: 3262 -4453.72 -72.0862 -66.5286 -72.0862 -4449.33 -22.9695 -66.5286 -22.9695 -3980.88 GPRESSURE: 3262 -4441.72 -72.5042 -64.3278 -75.7738 -4438.38 -24.9581 -64.829 -21.7291 -3973 ENERGY: 3262 2599.1693 3617.7898 5543.0270 9.4161 -91133.6169 2374.8565 0.0000 0.0000 0.0000 -76989.3581 0.0000 -76989.3581 -76989.3581 0.0000 -4294.6429 -4284.3655 329585.6008 -4294.6429 -4284.3655 PRESSURE: 3263 -4466.84 -72.3741 -66.9059 -72.3741 -4464.4 -23.353 -66.9059 -23.353 -3991.74 GPRESSURE: 3263 -4446.87 -71.2706 -63.3304 -75.4245 -4442.66 -24.9523 -64.5498 -23.3698 -3977.55 ENERGY: 3263 2602.5513 3617.8310 5543.0821 9.4696 -91137.8532 2375.3144 0.0000 0.0000 0.0000 -76989.6048 0.0000 -76989.6048 -76989.6048 0.0000 -4307.6584 -4289.0255 329585.6008 -4307.6584 -4289.0255 PRESSURE: 3264 -4495.59 -73.1149 -67.6985 -73.1149 -4497.31 -24.0457 -67.6985 -24.0457 -4015.75 GPRESSURE: 3264 -4457.18 -68.9883 -61.3372 -74.869 -4451.41 -24.8401 -63.9823 -26.5895 -3986.65 ENERGY: 3264 2614.6641 3620.2473 5543.2693 9.6211 -91146.3077 2376.8244 0.0000 0.0000 0.0000 -76981.6813 0.0000 -76981.6813 -76981.6813 0.0000 -4336.2166 -4298.4125 329585.6008 -4336.2166 -4298.4125 LINE MINIMIZER BRACKET: DX 0.000845604 0.00169121 DU -0.246672 7.92344 DUDX -1943.41 1365.02 7990.31 PRESSURE: 3265 -4461.3 -72.2468 -66.7414 -72.2468 -4458.05 -23.1858 -66.7414 -23.1858 -3987.13 GPRESSURE: 3265 -4444.72 -71.77 -63.7334 -75.5609 -4440.86 -24.9471 -64.6588 -22.6856 -3975.63 ENERGY: 3265 2600.9423 3617.7199 5543.0563 9.4458 -91136.0801 2375.1017 0.0000 0.0000 0.0000 -76989.8141 0.0000 -76989.8141 -76989.8141 0.0000 -4302.1609 -4287.0697 329585.6008 -4302.1609 -4287.0697 LINE MINIMIZER BRACKET: DX 0.000497247 0.000348357 DU -0.456049 0.209377 DUDX -1943.41 1.78083 1365.02 LINE MINIMIZER REDUCING GRADIENT FROM 6243.67 TO 6.24367 PRESSURE: 3266 -4460.82 -69.1757 -67.6304 -69.1757 -4461.16 -19.6445 -67.6304 -19.6445 -4002.45 GPRESSURE: 3266 -4443.94 -68.5535 -67.0456 -72.6637 -4441.91 -19.69 -68.3336 -19.7846 -3987.32 ENERGY: 3266 2600.9287 3617.9880 5543.1148 9.4220 -91140.0195 2375.5710 0.0000 0.0000 0.0000 -76992.9950 0.0000 -76992.9950 -76992.9950 0.0000 -4308.1428 -4291.0585 329585.6008 -4308.1428 -4291.0585 PRESSURE: 3267 -4461.42 -66.1515 -68.4708 -66.1515 -4465.3 -16.0629 -68.4708 -16.0629 -4018.66 GPRESSURE: 3267 -4443.22 -65.3803 -70.3086 -69.7933 -4442.95 -14.39 -71.9602 -16.8506 -3998.98 ENERGY: 3267 2603.1137 3618.8737 5543.1940 9.4178 -91143.9286 2376.2860 0.0000 0.0000 0.0000 -76993.0434 0.0000 -76993.0434 -76993.0434 0.0000 -4315.1284 -4295.0507 329585.6008 -4315.1284 -4295.0507 PRESSURE: 3268 -4465.63 -60.2666 -70.0022 -60.2666 -4476.92 -8.77414 -70.0022 -8.77414 -4053.99 GPRESSURE: 3268 -4441.74 -59.174 -76.6879 -64.1596 -4445.17 -3.66917 -79.0716 -10.869 -4022.41 ENERGY: 3268 2614.0867 3622.5022 5543.4142 9.4683 -91151.7118 2378.4510 0.0000 0.0000 0.0000 -76983.7894 0.0000 -76983.7894 -76983.7894 0.0000 -4332.1791 -4303.1060 329585.6008 -4332.1791 -4303.1060 LINE MINIMIZER BRACKET: DX 0.00075498 0.00150996 DU -0.0483402 9.25395 DUDX -2134.53 1976.23 10210.3 PRESSURE: 3269 -4460.93 -67.602 -68.0742 -67.602 -4463.15 -17.8071 -68.0742 -17.8071 -4010.62 GPRESSURE: 3269 -4443.49 -66.9053 -68.7392 -71.1721 -4442.44 -16.9646 -70.2131 -18.2812 -3993.25 ENERGY: 3269 2601.7809 3618.3676 5543.1531 9.4174 -91141.9922 2375.9091 0.0000 0.0000 0.0000 -76993.3643 0.0000 -76993.3643 -76993.3643 0.0000 -4311.5649 -4293.0614 329585.6008 -4311.5649 -4293.0614 LINE MINIMIZER BRACKET: DX 0.000389336 0.000365643 DU -0.369306 0.320966 DUDX -2134.53 -14.9776 1976.23 PRESSURE: 3270 -4460.98 -67.4517 -68.1117 -67.4517 -4463.38 -17.6358 -68.1117 -17.6358 -4011.43 GPRESSURE: 3270 -4443.48 -66.7475 -68.8933 -71.0287 -4442.51 -16.7101 -70.3864 -18.1418 -3993.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2601.8909 3618.4116 5543.1569 9.4172 -91142.2029 2375.9442 0.0000 0.0000 0.0000 -76993.3820 0.0000 -76993.3820 -76993.3820 0.0000 -4311.9303 -4293.2796 329585.6008 -4311.9303 -4293.2796 LINE MINIMIZER BRACKET: DX 3.65643e-05 0.000329079 DU -0.0176757 0.338641 DUDX -14.9776 184.121 1976.23 PRESSURE: 3271 -4460.97 -67.4774 -68.1067 -67.4774 -4463.34 -17.6627 -68.1067 -17.6627 -4011.32 GPRESSURE: 3271 -4443.48 -66.7747 -68.872 -71.0531 -4442.5 -16.7483 -70.3629 -18.1638 -3993.76 ENERGY: 3271 2601.8754 3618.4055 5543.1564 9.4172 -91142.1723 2375.9393 0.0000 0.0000 0.0000 -76993.3784 0.0000 -76993.3784 -76993.3784 0.0000 -4311.8778 -4293.2477 329585.6008 -4311.8778 -4293.2477 LINE MINIMIZER BRACKET: DX 5.04262e-06 0.000329079 DU -0.00357367 0.338641 DUDX 156.664 184.121 1976.23 PRESSURE: 3272 -4460.98 -67.4517 -68.1117 -67.4517 -4463.38 -17.6359 -68.1117 -17.6359 -4011.43 GPRESSURE: 3272 -4443.48 -66.7475 -68.8933 -71.0287 -4442.51 -16.7101 -70.3864 -18.1418 -3993.85 ENERGY: 3272 2601.8909 3618.4116 5543.1569 9.4172 -91142.2029 2375.9442 0.0000 0.0000 0.0000 -76993.3820 0.0000 -76993.3820 -76993.3820 0.0000 -4311.9303 -4293.2796 329585.6008 -4311.9303 -4293.2796 LINE MINIMIZER REDUCING GRADIENT FROM 7539.67 TO 7.53967 PRESSURE: 3273 -4451.65 -68.2133 -67.359 -68.2133 -4452.3 -20.1004 -67.359 -20.1004 -3989.44 GPRESSURE: 3273 -4441.67 -68.6849 -70.3068 -72.6087 -4440.34 -17.4904 -70.952 -20.0065 -3978.82 ENERGY: 3273 2600.6777 3618.5788 5543.1120 9.3565 -91145.1050 2376.4825 0.0000 0.0000 0.0000 -76996.8977 0.0000 -76996.8977 -76996.8977 0.0000 -4297.7981 -4286.9431 329585.6008 -4297.7981 -4286.9431 PRESSURE: 3274 -4443.39 -69.0039 -66.5781 -69.0039 -4442.43 -22.5718 -66.5781 -22.5718 -3968.62 GPRESSURE: 3274 -4439.67 -70.654 -71.6642 -74.2091 -4438.07 -18.2937 -71.4671 -21.8981 -3963.79 ENERGY: 3274 2601.4590 3619.3422 5543.0866 9.3179 -91147.9862 2377.3107 0.0000 0.0000 0.0000 -76997.4697 0.0000 -76997.4697 -76997.4697 0.0000 -4284.8135 -4280.5101 329585.6008 -4284.8135 -4280.5101 PRESSURE: 3275 -4430.34 -70.7383 -65.0111 -70.7383 -4426.33 -27.3261 -65.0111 -27.3261 -3930.31 GPRESSURE: 3275 -4435.43 -74.7488 -74.3174 -77.5289 -4433.22 -19.7635 -72.4403 -25.5385 -3933.55 ENERGY: 3275 2609.0078 3622.6577 5543.0948 9.3065 -91153.7175 2379.8331 0.0000 0.0000 0.0000 -76989.8175 0.0000 -76989.8175 -76989.8175 0.0000 -4262.3273 -4267.3990 329585.6008 -4262.3273 -4267.3990 LINE MINIMIZER BRACKET: DX 0.000660169 0.00132034 DU -0.572042 7.65219 DUDX -3110.66 1315.09 10170.1 PRESSURE: 3276 -4445.74 -68.7573 -66.8018 -68.7573 -4445.3 -21.8068 -66.8018 -21.8068 -3974.76 GPRESSURE: 3276 -4440.26 -70.0525 -71.2457 -73.7216 -4438.79 -18.0279 -71.3039 -21.3065 -3968.31 ENERGY: 3276 2601.0136 3619.0493 5543.0922 9.3272 -91147.1153 2377.0306 0.0000 0.0000 0.0000 -76997.6024 0.0000 -76997.6024 -76997.6024 0.0000 -4288.6008 -4282.4532 329585.6008 -4288.6008 -4282.4532 LINE MINIMIZER BRACKET: DX 0.000461191 0.000198978 DU -0.704767 0.132725 DUDX -3110.66 -18.734 1315.09 PRESSURE: 3277 -4445.5 -68.7726 -66.7821 -68.7726 -4445.02 -21.8828 -66.7821 -21.8828 -3974.15 GPRESSURE: 3277 -4440.2 -70.1038 -71.2904 -73.761 -4438.73 -18.054 -71.3233 -21.3647 -3967.86 ENERGY: 3277 2601.0500 3619.0762 5543.0915 9.3262 -91147.2050 2377.0574 0.0000 0.0000 0.0000 -76997.6037 0.0000 -76997.6037 -76997.6037 0.0000 -4288.2203 -4282.2622 329585.6008 -4288.2203 -4282.2622 LINE MINIMIZER BRACKET: DX 1.98978e-05 0.000179081 DU -0.00129677 0.134021 DUDX -18.734 114.65 1315.09 PRESSURE: 3278 -4445.57 -68.7669 -66.7868 -68.7669 -4445.11 -21.8564 -66.7868 -21.8564 -3974.35 GPRESSURE: 3278 -4440.22 -70.0867 -71.2746 -73.7475 -4438.75 -18.0438 -71.3156 -21.3437 -3968 ENERGY: 3278 2601.0382 3619.0676 5543.0917 9.3265 -91147.1788 2377.0488 0.0000 0.0000 0.0000 -76997.6059 0.0000 -76997.6059 -76997.6059 0.0000 -4288.3442 -4282.3259 329585.6008 -4288.3442 -4282.3259 LINE MINIMIZER BRACKET: DX 1.35546e-05 6.3432e-06 DU -0.00349851 0.00220175 DUDX -18.734 72.125 114.65 PRESSURE: 3279 -4445.59 -68.7644 -66.7876 -68.7644 -4445.13 -21.8513 -66.7876 -21.8513 -3974.39 GPRESSURE: 3279 -4440.23 -70.0814 -71.2706 -73.7431 -4438.76 -18.0422 -71.3134 -21.3401 -3968.04 ENERGY: 3279 2601.0354 3619.0656 5543.0918 9.3266 -91147.1724 2377.0468 0.0000 0.0000 0.0000 -76997.6062 0.0000 -76997.6062 -76997.6062 0.0000 -4288.3729 -4282.3405 329585.6008 -4288.3729 -4282.3405 LDB: ============= START OF LOAD BALANCING ============== 55.3677 LDB: Largest compute 112 load 0.020636 is 12.2% of average load 0.168582 LDB: Average compute 0.005475 is 3.2% of average load 0.168582 LDB: TIME 55.3699 LOAD: AVG 0.168582 MAX 0.180912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.04 MB LDB: TIME 55.3721 LOAD: AVG 0.168582 MAX 0.180912 PROXIES: TOTAL 1142 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3712.04 MB LDB: TIME 55.3741 LOAD: AVG 0.168582 MAX 0.177847 PROXIES: TOTAL 1141 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3712.04 MB LDB: ============== END OF LOAD BALANCING =============== 55.3766 LDB: =============== DONE WITH MIGRATION ================ 55.3784 LINE MINIMIZER BRACKET: DX 1.20744e-05 1.48023e-06 DU -0.00370224 0.000203729 DUDX -18.734 62.1991 72.125 Info: useSync: 1 useProxySync: 0 PRESSURE: 3280 -4445.61 -68.7643 -66.7916 -68.7643 -4445.15 -21.8457 -66.7916 -21.8457 -3974.43 GPRESSURE: 3280 -4440.24 -70.0793 -71.2707 -73.7419 -4438.76 -18.0396 -71.3151 -21.3359 -3968.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2601.0332 3619.0639 5543.0918 9.3266 -91147.1703 2377.0452 0.0000 0.0000 0.0000 -76997.6095 0.0000 -76997.6095 -76997.6095 0.0000 -4288.3999 -4282.3559 329585.6008 -4288.3999 -4282.3559 LINE MINIMIZER BRACKET: DX 1.0867e-05 1.20744e-06 DU -0.00700866 0.00330642 DUDX -18.734 54.1014 62.1991 PRESSURE: 3281 -4445.63 -68.763 -66.7928 -68.763 -4445.17 -21.8417 -66.7928 -21.8417 -3974.47 GPRESSURE: 3281 -4440.24 -70.076 -71.2684 -73.7392 -4438.76 -18.0383 -71.3142 -21.3328 -3968.09 ENERGY: 3281 2601.0312 3619.0625 5543.0919 9.3267 -91147.1655 2377.0437 0.0000 0.0000 0.0000 -76997.6095 0.0000 -76997.6095 -76997.6095 0.0000 -4288.4208 -4282.3664 329585.6008 -4288.4208 -4282.3664 LINE MINIMIZER BRACKET: DX 9.78027e-06 1.0867e-06 DU -0.00706692 5.82529e-05 DUDX -18.734 46.8169 54.1014 PRESSURE: 3282 -4445.63 -68.7652 -66.7935 -68.7652 -4445.18 -21.8382 -66.7935 -21.8382 -3974.5 GPRESSURE: 3282 -4440.24 -70.0762 -71.2659 -73.7402 -4438.76 -18.037 -71.3128 -21.3301 -3968.12 ENERGY: 3282 2601.0294 3619.0612 5543.0919 9.3267 -91147.1576 2377.0424 0.0000 0.0000 0.0000 -76997.6059 0.0000 -76997.6059 -76997.6059 0.0000 -4288.4354 -4282.3718 329585.6008 -4288.4354 -4282.3718 LINE MINIMIZER BRACKET: DX 9.78027e-07 1.0867e-06 DU -0.00359749 5.82529e-05 DUDX 40.258 46.8169 54.1014 PRESSURE: 3283 -4445.63 -68.763 -66.7928 -68.763 -4445.17 -21.8417 -66.7928 -21.8417 -3974.47 GPRESSURE: 3283 -4440.24 -70.076 -71.2684 -73.7392 -4438.76 -18.0383 -71.3142 -21.3328 -3968.09 ENERGY: 3283 2601.0312 3619.0625 5543.0919 9.3267 -91147.1655 2377.0437 0.0000 0.0000 0.0000 -76997.6095 0.0000 -76997.6095 -76997.6095 0.0000 -4288.4208 -4282.3664 329585.6008 -4288.4208 -4282.3664 LINE MINIMIZER REDUCING GRADIENT FROM 6820.04 TO 6.82004 PRESSURE: 3284 -4432.15 -70.4971 -67.6599 -70.4971 -4433.49 -20.541 -67.6599 -20.541 -3969.5 GPRESSURE: 3284 -4434.56 -71.6359 -69.3177 -73.5268 -4436.14 -17.6415 -68.2113 -20.4327 -3967.91 ENERGY: 3284 2599.3153 3618.9349 5542.9280 9.3185 -91149.1119 2377.9495 0.0000 0.0000 0.0000 -77000.6658 0.0000 -77000.6658 -77000.6658 0.0000 -4278.3822 -4279.5391 329585.6008 -4278.3822 -4279.5391 PRESSURE: 3285 -4419.71 -72.158 -68.4801 -72.158 -4422.97 -19.154 -68.4801 -19.154 -3965.53 GPRESSURE: 3285 -4428.86 -73.1318 -67.2882 -73.239 -4433.58 -17.1765 -65.027 -19.4676 -3967.73 ENERGY: 3285 2599.6965 3619.4944 5542.7872 9.3314 -91151.0493 2379.0960 0.0000 0.0000 0.0000 -77000.6438 0.0000 -77000.6438 -77000.6438 0.0000 -4269.3997 -4276.7211 329585.6008 -4269.3997 -4276.7211 LINE MINIMIZER BRACKET: DX 0.00067998 0.00067998 DU -3.05624 0.0219796 DUDX -6820.04 -2304.33 2209.35 PRESSURE: 3286 -4425.89 -71.2953 -68.0632 -71.2953 -4428.13 -19.8389 -68.0632 -19.8389 -3967.38 GPRESSURE: 3286 -4431.76 -72.3526 -68.3213 -73.3657 -4434.84 -17.3936 -66.6444 -19.9366 -3967.79 ENERGY: 3286 2599.2413 3619.1249 5542.8557 9.3222 -91150.0524 2378.4848 0.0000 0.0000 0.0000 -77001.0236 0.0000 -77001.0236 -77001.0236 0.0000 -4273.8022 -4278.1293 329585.6008 -4273.8022 -4278.1293 LINE MINIMIZER BRACKET: DX 0.000335287 0.000344693 DU -0.357793 0.379772 DUDX -2304.33 -78.5934 2209.35 PRESSURE: 3287 -4425.26 -71.3774 -68.1028 -71.3774 -4427.59 -19.7762 -68.1028 -19.7762 -3967.19 GPRESSURE: 3287 -4431.47 -72.4262 -68.2159 -73.3489 -4434.7 -17.3772 -66.4815 -19.8955 -3967.78 ENERGY: 3287 2599.2626 3619.1539 5542.8486 9.3229 -91150.1473 2378.5431 0.0000 0.0000 0.0000 -77001.0163 0.0000 -77001.0163 -77001.0163 0.0000 -4273.3442 -4277.9828 329585.6008 -4273.3442 -4277.9828 LINE MINIMIZER BRACKET: DX 0.000335287 3.44693e-05 DU -0.357793 0.00721977 DUDX -2304.33 -78.5934 150.228 PRESSURE: 3288 -4425.81 -71.3078 -68.0691 -71.3078 -4428.06 -19.8287 -68.0691 -19.8287 -3967.35 GPRESSURE: 3288 -4431.72 -72.364 -68.3073 -73.3648 -4434.83 -17.3897 -66.6225 -19.9294 -3967.78 ENERGY: 3288 2599.2439 3619.1287 5542.8547 9.3223 -91150.0655 2378.4927 0.0000 0.0000 0.0000 -77001.0232 0.0000 -77001.0232 -77001.0232 0.0000 -4273.7398 -4278.1096 329585.6008 -4273.7398 -4278.1096 LINE MINIMIZER BRACKET: DX 0.000335287 4.70244e-06 DU -0.357793 0.000358334 DUDX -2304.33 -78.5934 -47.3769 PRESSURE: 3289 -4425.89 -71.2953 -68.0632 -71.2953 -4428.13 -19.8389 -68.0632 -19.8389 -3967.38 GPRESSURE: 3289 -4431.76 -72.3525 -68.3213 -73.3657 -4434.84 -17.3936 -66.6443 -19.9366 -3967.79 ENERGY: 3289 2599.2413 3619.1249 5542.8557 9.3222 -91150.0523 2378.4848 0.0000 0.0000 0.0000 -77001.0235 0.0000 -77001.0235 -77001.0235 0.0000 -4273.8022 -4278.1292 329585.6008 -4273.8022 -4278.1292 LINE MINIMIZER REDUCING GRADIENT FROM 5364.49 TO 5.36449 PRESSURE: 3290 -4422.86 -71.6222 -68.1911 -71.6222 -4426.36 -19.2687 -68.1911 -19.2687 -3961.7 GPRESSURE: 3290 -4429.22 -71.8972 -69.044 -73.0301 -4433.34 -17.297 -67.3272 -19.492 -3964.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2598.8559 3619.1240 5542.7931 9.3265 -91151.4541 2378.7341 0.0000 0.0000 0.0000 -77002.6206 0.0000 -77002.6206 -77002.6206 0.0000 -4270.3090 -4275.5903 329585.6008 -4270.3090 -4275.5903 PRESSURE: 3291 -4420.13 -71.9216 -68.3487 -71.9216 -4424.82 -18.6673 -68.3487 -18.6673 -3956.24 GPRESSURE: 3291 -4426.81 -71.4128 -69.7942 -72.667 -4431.88 -17.1676 -68.0327 -19.0178 -3960.67 ENERGY: 3291 2598.8700 3619.2684 5542.7375 9.3385 -91152.9038 2379.0238 0.0000 0.0000 0.0000 -77003.6656 0.0000 -77003.6656 -77003.6656 0.0000 -4267.0632 -4273.1217 329585.6008 -4267.0632 -4273.1217 PRESSURE: 3292 -4415.17 -72.5844 -68.7016 -72.5844 -4422.31 -17.4568 -68.7016 -17.4568 -3945.87 GPRESSURE: 3292 -4421.93 -70.5005 -71.3223 -71.9848 -4428.97 -16.9028 -69.4735 -18.0606 -3953.69 ENERGY: 3292 2600.0973 3619.9933 5542.6476 9.3857 -91155.7764 2379.7243 0.0000 0.0000 0.0000 -77003.9283 0.0000 -77003.9283 -77003.9283 0.0000 -4261.1153 -4268.1949 329585.6008 -4261.1153 -4268.1949 PRESSURE: 3293 -4407.57 -73.9914 -69.3613 -73.9914 -4419.53 -14.9913 -69.3613 -14.9913 -3927.26 GPRESSURE: 3293 -4412.31 -68.723 -74.2802 -70.6538 -4423.11 -16.3076 -72.2561 -16.1106 -3939.87 ENERGY: 3293 2607.3557 3623.1851 5542.5525 9.5734 -91161.4657 2381.6081 0.0000 0.0000 0.0000 -76997.1910 0.0000 -76997.1910 -76997.1910 0.0000 -4251.4538 -4258.4326 329585.6008 -4251.4538 -4258.4326 LINE MINIMIZER BRACKET: DX 0.000714796 0.00142959 DU -0.262626 6.73731 DUDX -2009.23 1347.54 8067.79 PRESSURE: 3294 -4416.99 -72.3307 -68.5696 -72.3307 -4423.23 -17.9438 -68.5696 -17.9438 -3949.89 GPRESSURE: 3294 -4423.8 -70.8662 -70.7284 -72.2603 -4430.14 -17.0172 -68.9176 -18.4487 -3956.45 ENERGY: 3294 2599.4243 3619.6392 5542.6795 9.3634 -91154.6542 2379.4298 0.0000 0.0000 0.0000 -77004.1179 0.0000 -77004.1179 -77004.1179 0.0000 -4263.3683 -4270.1317 329585.6008 -4263.3683 -4270.1317 LINE MINIMIZER BRACKET: DX 0.000433968 0.000280829 DU -0.452214 0.189588 DUDX -2009.23 28.5689 1347.54 PRESSURE: 3295 -4417.29 -72.2932 -68.5519 -72.2932 -4423.39 -18.0107 -68.5519 -18.0107 -3950.51 GPRESSURE: 3295 -4424.1 -70.9237 -70.6395 -72.3046 -4430.32 -17.0264 -68.8345 -18.5 -3956.87 ENERGY: 3295 2599.3424 3619.5925 5542.6849 9.3604 -91154.4810 2379.3866 0.0000 0.0000 0.0000 -77004.1143 0.0000 -77004.1143 -77004.1143 0.0000 -4263.7272 -4270.4319 329585.6008 -4263.7272 -4270.4319 LINE MINIMIZER BRACKET: DX 4.33968e-05 0.000280829 DU -0.00358993 0.189588 DUDX -175.23 28.5689 1347.54 PRESSURE: 3296 -4417.03 -72.3236 -68.569 -72.3236 -4423.25 -17.9508 -68.569 -17.9508 -3949.97 GPRESSURE: 3296 -4423.84 -70.8713 -70.7187 -72.2637 -4430.16 -17.0168 -68.9085 -18.4535 -3956.51 ENERGY: 3296 2599.4135 3619.6331 5542.6802 9.3631 -91154.6327 2379.4242 0.0000 0.0000 0.0000 -77004.1186 0.0000 -77004.1186 -77004.1186 0.0000 -4263.4149 -4270.1711 329585.6008 -4263.4149 -4270.1711 LINE MINIMIZER BRACKET: DX 3.78268e-05 5.57e-06 DU -0.00431559 0.000725661 DUDX -175.23 2.41348 28.5689 LINE MINIMIZER REDUCING GRADIENT FROM 4772.83 TO 4.77283 PRESSURE: 3297 -4415.49 -74.2504 -67.607 -74.2504 -4423.71 -20.4949 -67.607 -20.4949 -3947.89 GPRESSURE: 3297 -4419.18 -72.4454 -71.3023 -74.1959 -4427.98 -20.4541 -69.4715 -21.6531 -3953.15 ENERGY: 3297 2599.2592 3619.6418 5542.6872 9.3412 -91157.3030 2379.9872 0.0000 0.0000 0.0000 -77006.3864 0.0000 -77006.3864 -77006.3864 0.0000 -4262.3656 -4266.7705 329585.6008 -4262.3656 -4266.7705 PRESSURE: 3298 -4414.65 -76.2815 -66.6404 -76.2815 -4424.74 -23.1121 -66.6404 -23.1121 -3946.4 GPRESSURE: 3298 -4414.61 -74.1069 -71.8525 -76.2145 -4425.78 -23.9458 -70.0026 -24.9207 -3949.85 ENERGY: 3298 2600.5292 3620.1380 5542.7123 9.3329 -91159.9500 2380.6747 0.0000 0.0000 0.0000 -77006.5629 0.0000 -77006.5629 -77006.5629 0.0000 -4261.9306 -4263.4123 329585.6008 -4261.9306 -4263.4123 PRESSURE: 3299 -4415.11 -80.5886 -64.7635 -80.5886 -4428.8 -28.4167 -64.7635 -28.4167 -3945.14 GPRESSURE: 3299 -4405.78 -77.6255 -72.9243 -80.4352 -4421.66 -30.9521 -71.0427 -31.4895 -3943.36 ENERGY: 3299 2607.3455 3622.5922 5542.8162 9.3575 -91165.2719 2382.4223 0.0000 0.0000 0.0000 -77000.7382 0.0000 -77000.7382 -77000.7382 0.0000 -4263.0193 -4256.9343 329585.6008 -4263.0193 -4256.9343 LINE MINIMIZER BRACKET: DX 0.000690249 0.0013805 DU -0.176533 5.82474 DUDX -1774.37 1224.53 7224.66 PRESSURE: 3300 -4414.91 -75.4378 -67.0462 -75.4378 -4424.23 -22.0494 -67.0462 -22.0494 -3946.93 GPRESSURE: 3300 -4416.48 -73.4188 -71.6346 -75.3792 -4426.68 -22.5238 -69.7941 -23.5914 -3951.19 TIMING: 3300 CPU: 33.9946, 0.0105718/step Wall: 33.9946, 0.0105718/step, 0.00205563 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 2599.8311 3619.8737 5542.6997 9.3347 -91158.8461 2380.3753 0.0000 0.0000 0.0000 -77006.7316 0.0000 -77006.7316 -77006.7316 0.0000 -4262.0221 -4264.7831 329585.6008 -4262.0221 -4264.7831 LINE MINIMIZER BRACKET: DX 0.000404753 0.000285496 DU -0.345243 0.168709 DUDX -1774.37 -15.9136 1224.53 PRESSURE: 3301 -4414.87 -75.5221 -67.0068 -75.5221 -4424.28 -22.157 -67.0068 -22.157 -3946.87 GPRESSURE: 3301 -4416.29 -73.4872 -71.6577 -75.4629 -4426.59 -22.6676 -69.8162 -23.7259 -3951.05 ENERGY: 3301 2599.8899 3619.8964 5542.7008 9.3344 -91158.9543 2380.4043 0.0000 0.0000 0.0000 -77006.7285 0.0000 -77006.7285 -77006.7285 0.0000 -4262.0056 -4264.6434 329585.6008 -4262.0056 -4264.6434 LINE MINIMIZER BRACKET: DX 0.000404753 2.85496e-05 DU -0.345243 0.00313214 DUDX -1774.37 -15.9136 108.135 PRESSURE: 3302 -4414.91 -75.4445 -67.0402 -75.4445 -4424.24 -22.0595 -67.0402 -22.0595 -3946.92 GPRESSURE: 3302 -4416.46 -73.4236 -71.6347 -75.3859 -4426.67 -22.5377 -69.7944 -23.6039 -3951.18 ENERGY: 3302 2599.8369 3619.8759 5542.6998 9.3347 -91158.8583 2380.3782 0.0000 0.0000 0.0000 -77006.7328 0.0000 -77006.7328 -77006.7328 0.0000 -4262.0220 -4264.7708 329585.6008 -4262.0220 -4264.7708 LINE MINIMIZER BRACKET: DX 2.85496e-06 2.56947e-05 DU -0.0011684 0.00430055 DUDX -15.9136 -3.5094 108.135 LINE MINIMIZER REDUCING GRADIENT FROM 4621.59 TO 4.62159 PRESSURE: 3303 -4425.23 -76.3689 -68.1844 -76.3689 -4429.6 -19.6291 -68.1844 -19.6291 -3956.78 GPRESSURE: 3303 -4424.16 -75.495 -71.4895 -76.7853 -4431.08 -20.5256 -69.6221 -21.2627 -3958.84 ENERGY: 3303 2599.6330 3619.4460 5542.6763 9.2741 -91161.1744 2381.2738 0.0000 0.0000 0.0000 -77008.8712 0.0000 -77008.8712 -77008.8712 0.0000 -4270.5330 -4271.3605 329585.6008 -4270.5330 -4271.3605 PRESSURE: 3304 -4436.12 -77.3578 -69.3304 -77.3578 -4435.52 -17.2274 -69.3304 -17.2274 -3967.17 GPRESSURE: 3304 -4431.87 -77.6398 -71.3393 -78.2541 -4435.51 -18.5297 -69.448 -18.9435 -3966.53 ENERGY: 3304 2600.6473 3619.4633 5542.6714 9.2307 -91163.4606 2382.2868 0.0000 0.0000 0.0000 -77009.1610 0.0000 -77009.1610 -77009.1610 0.0000 -4279.6049 -4277.9702 329585.6008 -4279.6049 -4277.9702 PRESSURE: 3305 -4459.79 -79.5445 -71.5414 -79.5445 -4449.41 -12.2869 -71.5414 -12.2869 -3989.52 GPRESSURE: 3305 -4447.48 -82.1335 -70.9366 -81.3898 -4444.82 -14.3619 -68.9945 -14.1376 -3981.88 ENERGY: 3305 2606.3320 3620.8402 5542.7169 9.1950 -91168.0627 2384.6643 0.0000 0.0000 0.0000 -77004.3142 0.0000 -77004.3142 -77004.3142 0.0000 -4299.5717 -4291.3912 329585.6008 -4299.5717 -4291.3912 LINE MINIMIZER BRACKET: DX 0.000657288 0.00131458 DU -0.289816 4.8468 DUDX -1856.6 907.866 6437.5 PRESSURE: 3306 -4432.37 -77.017 -68.9221 -77.017 -4433.48 -18.0325 -68.9221 -18.0325 -3963.63 GPRESSURE: 3306 -4429.25 -76.9095 -71.3678 -77.752 -4434.03 -19.199 -69.4845 -19.7218 -3963.95 ENERGY: 3306 2600.1699 3619.4076 5542.6710 9.2434 -91162.6973 2381.9327 0.0000 0.0000 0.0000 -77009.2726 0.0000 -77009.2726 -77009.2726 0.0000 -4276.4924 -4275.7454 329585.6008 -4276.4924 -4275.7454 LINE MINIMIZER BRACKET: DX 0.000436079 0.000221209 DU -0.40141 0.111594 DUDX -1856.6 -22.4763 907.866 PRESSURE: 3307 -4432.73 -77.0421 -68.9572 -77.0421 -4433.69 -17.9509 -68.9572 -17.9509 -3963.98 GPRESSURE: 3307 -4429.5 -76.9735 -71.3586 -77.7937 -4434.18 -19.131 -69.475 -19.643 -3964.21 ENERGY: 3307 2600.2115 3619.4109 5542.6709 9.2421 -91162.7721 2381.9676 0.0000 0.0000 0.0000 -77009.2692 0.0000 -77009.2692 -77009.2692 0.0000 -4276.7988 -4275.9658 329585.6008 -4276.7988 -4275.9658 LINE MINIMIZER BRACKET: DX 0.000436079 2.21209e-05 DU -0.40141 0.00340985 DUDX -1856.6 -22.4763 70.5704 PRESSURE: 3308 -4432.4 -77.0181 -68.9261 -77.0181 -4433.51 -18.0269 -68.9261 -18.0269 -3963.66 GPRESSURE: 3308 -4429.28 -76.9146 -71.3674 -77.7548 -4434.05 -19.1947 -69.4839 -19.7165 -3963.98 ENERGY: 3308 2600.1740 3619.4079 5542.6710 9.2433 -91162.7051 2381.9362 0.0000 0.0000 0.0000 -77009.2726 0.0000 -77009.2726 -77009.2726 0.0000 -4276.5234 -4275.7679 329585.6008 -4276.5234 -4275.7679 LINE MINIMIZER BRACKET: DX 2.21209e-06 1.99088e-05 DU -5.37705e-05 0.00346362 DUDX -22.4763 -13.1737 70.5704 PRESSURE: 3309 -4432.44 -77.0211 -68.9296 -77.0211 -4433.52 -18.0194 -68.9296 -18.0194 -3963.69 GPRESSURE: 3309 -4429.3 -76.9211 -71.3668 -77.7592 -4434.06 -19.1886 -69.4834 -19.7092 -3964 ENERGY: 3309 2600.1777 3619.4081 5542.6710 9.2432 -91162.7121 2381.9394 0.0000 0.0000 0.0000 -77009.2727 0.0000 -77009.2727 -77009.2727 0.0000 -4276.5513 -4275.7881 329585.6008 -4276.5513 -4275.7881 LINE MINIMIZER BRACKET: DX 1.99088e-06 1.79179e-05 DU -6.71052e-05 0.00353073 DUDX -13.1737 -4.79826 70.5704 PRESSURE: 3310 -4432.47 -77.0212 -68.9292 -77.0212 -4433.54 -18.0144 -68.9292 -18.0144 -3963.72 GPRESSURE: 3310 -4429.33 -76.9243 -71.3628 -77.7606 -4434.08 -19.1848 -69.4793 -19.7045 -3964.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2600.1811 3619.4084 5542.6710 9.2431 -91162.7211 2381.9422 0.0000 0.0000 0.0000 -77009.2754 0.0000 -77009.2754 -77009.2754 0.0000 -4276.5797 -4275.8095 329585.6008 -4276.5797 -4275.8095 LINE MINIMIZER BRACKET: DX 1.79179e-06 1.61261e-05 DU -0.00273808 0.00626881 DUDX -4.79826 2.73923 70.5704 LINE MINIMIZER REDUCING GRADIENT FROM 4641.15 TO 4.64115 PRESSURE: 3311 -4432.75 -71.7186 -69.0637 -71.7186 -4433.24 -17.3916 -69.0637 -17.3916 -3963.8 GPRESSURE: 3311 -4427.49 -72.8472 -70.241 -73.224 -4432.21 -18.6228 -68.3024 -18.7354 -3962.41 ENERGY: 3311 2600.0326 3618.5951 5542.5766 9.2151 -91164.2496 2382.5469 0.0000 0.0000 0.0000 -77011.2832 0.0000 -77011.2832 -77011.2832 0.0000 -4276.5972 -4274.0352 329585.6008 -4276.5972 -4274.0352 PRESSURE: 3312 -4433.64 -66.4576 -69.1557 -66.4576 -4433.56 -16.6883 -69.1557 -16.6883 -3964.37 GPRESSURE: 3312 -4425.69 -68.8151 -69.0647 -68.7303 -4430.41 -17.9675 -67.0741 -17.6733 -3960.74 ENERGY: 3312 2601.1329 3618.1686 5542.4980 9.2069 -91165.7511 2383.2684 0.0000 0.0000 0.0000 -77011.4763 0.0000 -77011.4763 -77011.4763 0.0000 -4277.1878 -4272.2821 329585.6008 -4277.1878 -4272.2821 PRESSURE: 3313 -4437.17 -56.0375 -69.2949 -56.0375 -4435.89 -15.2652 -69.2949 -15.2652 -3967.36 GPRESSURE: 3313 -4422.17 -60.8832 -66.6336 -59.8614 -4426.88 -16.6178 -64.5381 -15.5199 -3957.64 ENERGY: 3313 2607.0810 3618.4734 5542.3876 9.2491 -91168.7182 2385.0603 0.0000 0.0000 0.0000 -77006.4668 0.0000 -77006.4668 -77006.4668 0.0000 -4280.1414 -4268.8969 329585.6008 -4280.1414 -4268.8969 LINE MINIMIZER BRACKET: DX 0.000622398 0.0012448 DU -0.193102 5.00953 DUDX -1774.92 1089.68 6815.78 PRESSURE: 3314 -4433.21 -68.493 -69.1069 -68.493 -4433.39 -16.952 -69.1069 -16.952 -3964.06 GPRESSURE: 3314 -4426.37 -70.3722 -69.5103 -70.466 -4431.13 -18.2128 -67.5407 -18.0781 -3961.37 ENERGY: 3314 2600.5562 3618.2886 5542.5267 9.2078 -91165.1674 2382.9738 0.0000 0.0000 0.0000 -77011.6142 0.0000 -77011.6142 -77011.6142 0.0000 -4276.8868 -4272.9583 329585.6008 -4276.8868 -4272.9583 LINE MINIMIZER BRACKET: DX 0.000380167 0.000242231 DU -0.331028 0.137927 DUDX -1774.92 -25.0696 1089.68 PRESSURE: 3315 -4433.24 -68.2923 -69.1091 -68.2923 -4433.4 -16.932 -69.1091 -16.932 -3964.07 GPRESSURE: 3315 -4426.3 -70.2195 -69.4626 -70.2952 -4431.06 -18.1945 -67.4914 -18.0447 -3961.28 ENERGY: 3315 2600.6054 3618.2740 5542.5237 9.2076 -91165.2166 2383.0024 0.0000 0.0000 0.0000 -77011.6035 0.0000 -77011.6035 -77011.6035 0.0000 -4276.9021 -4272.8796 329585.6008 -4276.9021 -4272.8796 LINE MINIMIZER BRACKET: DX 0.000380167 2.42231e-05 DU -0.331028 0.0107409 DUDX -1774.92 -25.0696 86.4472 PRESSURE: 3316 -4433.21 -68.4736 -69.111 -68.4736 -4433.39 -16.9531 -69.111 -16.9531 -3964.06 GPRESSURE: 3316 -4426.36 -70.3576 -69.5095 -70.4496 -4431.13 -18.2141 -67.5397 -18.078 -3961.36 ENERGY: 3316 2600.5610 3618.2872 5542.5264 9.2078 -91165.1729 2382.9766 0.0000 0.0000 0.0000 -77011.6139 0.0000 -77011.6139 -77011.6139 0.0000 -4276.8890 -4272.9511 329585.6008 -4276.8890 -4272.9511 LINE MINIMIZER BRACKET: DX 0.000380167 2.42231e-06 DU -0.331028 0.000376437 DUDX -1774.92 -25.0696 -13.9112 PRESSURE: 3317 -4433.21 -68.493 -69.1069 -68.493 -4433.39 -16.952 -69.1069 -16.952 -3964.06 GPRESSURE: 3317 -4426.37 -70.3722 -69.5103 -70.466 -4431.13 -18.2128 -67.5407 -18.0781 -3961.37 ENERGY: 3317 2600.5562 3618.2886 5542.5267 9.2078 -91165.1674 2382.9738 0.0000 0.0000 0.0000 -77011.6142 0.0000 -77011.6142 -77011.6142 0.0000 -4276.8868 -4272.9583 329585.6008 -4276.8868 -4272.9583 LINE MINIMIZER REDUCING GRADIENT FROM 4408.63 TO 4.40863 PRESSURE: 3318 -4436.26 -72.8842 -69.2066 -72.8842 -4442.37 -16.4305 -69.2066 -16.4305 -3973.35 GPRESSURE: 3318 -4428.04 -75.5901 -70.6031 -75.1713 -4437.62 -18.2743 -68.6213 -18.2297 -3965.71 ENERGY: 3318 2600.0488 3618.3328 5542.4353 9.2582 -91167.2188 2383.6171 0.0000 0.0000 0.0000 -77013.5265 0.0000 -77013.5265 -77013.5265 0.0000 -4283.9939 -4277.1237 329585.6008 -4283.9939 -4277.1237 PRESSURE: 3319 -4439.91 -77.3124 -69.272 -77.3124 -4451.91 -15.9025 -69.272 -15.9025 -3983.21 GPRESSURE: 3319 -4429.73 -80.8518 -71.6633 -79.9175 -4444.13 -18.3215 -69.6707 -18.3755 -3970.1 ENERGY: 3319 2600.6088 3618.6872 5542.3553 9.3199 -91169.2866 2384.3732 0.0000 0.0000 0.0000 -77013.9423 0.0000 -77013.9423 -77013.9423 0.0000 -4291.6751 -4281.3199 329585.6008 -4291.6751 -4281.3199 PRESSURE: 3320 -4449.12 -86.35 -69.3195 -86.35 -4472.57 -14.8824 -69.3195 -14.8824 -4004.44 GPRESSURE: 3320 -4433.37 -91.5613 -73.6889 -89.5994 -4457.12 -18.4368 -71.6827 -18.6875 -3978.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2604.9297 3620.3280 5542.2292 9.4773 -91173.4302 2386.2224 0.0000 0.0000 0.0000 -77010.2435 0.0000 -77010.2435 -77010.2435 0.0000 -4308.7112 -4289.7564 329585.6008 -4308.7112 -4289.7564 LINE MINIMIZER BRACKET: DX 0.000611321 0.00122264 DU -0.415777 3.69876 DUDX -1950.07 507.775 5423.01 PRESSURE: 3321 -4439.09 -76.3732 -69.2693 -76.3732 -4449.84 -16.0138 -69.2693 -16.0138 -3981.06 GPRESSURE: 3321 -4429.38 -79.7353 -71.4476 -78.9098 -4442.75 -18.3109 -69.4593 -18.3436 -3969.16 ENERGY: 3321 2600.3994 3618.5853 5542.3714 9.3057 -91168.8540 2384.2022 0.0000 0.0000 0.0000 -77013.9898 0.0000 -77013.9898 -77013.9898 0.0000 -4289.9978 -4280.4329 329585.6008 -4289.9978 -4280.4329 LINE MINIMIZER BRACKET: DX 0.000480665 0.000130656 DU -0.463326 0.0475489 DUDX -1950.07 -17.5543 507.775 PRESSURE: 3322 -4439.17 -76.4692 -69.2745 -76.4692 -4450.04 -16.0068 -69.2745 -16.0068 -3981.28 GPRESSURE: 3322 -4429.42 -79.8491 -71.4739 -79.0126 -4442.89 -18.3162 -69.4858 -18.3508 -3969.26 ENERGY: 3322 2600.4182 3618.5949 5542.3698 9.3071 -91168.8986 2384.2191 0.0000 0.0000 0.0000 -77013.9896 0.0000 -77013.9896 -77013.9896 0.0000 -4290.1660 -4280.5233 329585.6008 -4290.1660 -4280.5233 LINE MINIMIZER BRACKET: DX 0.000480665 1.30656e-05 DU -0.463326 0.00023425 DUDX -1950.07 -17.5543 34.9753 PRESSURE: 3323 -4439.11 -76.3971 -69.2704 -76.3971 -4449.89 -16.0102 -69.2704 -16.0102 -3981.12 GPRESSURE: 3323 -4429.39 -79.7635 -71.4538 -78.9354 -4442.79 -18.3104 -69.4659 -18.3436 -3969.19 ENERGY: 3323 2600.4040 3618.5877 5542.3710 9.3061 -91168.8653 2384.2064 0.0000 0.0000 0.0000 -77013.9902 0.0000 -77013.9902 -77013.9902 0.0000 -4290.0398 -4280.4556 329585.6008 -4290.0398 -4280.4556 LINE MINIMIZER BRACKET: DX 3.23193e-06 9.83367e-06 DU -0.000338438 0.000572688 DUDX -17.5543 -4.56165 34.9753 PRESSURE: 3324 -4439.11 -76.4042 -69.272 -76.4042 -4449.9 -16.0106 -69.272 -16.0106 -3981.13 GPRESSURE: 3324 -4429.39 -79.7717 -71.4571 -78.9429 -4442.8 -18.3116 -69.4691 -18.345 -3969.19 ENERGY: 3324 2600.4054 3618.5884 5542.3709 9.3062 -91168.8653 2384.2076 0.0000 0.0000 0.0000 -77013.9867 0.0000 -77013.9867 -77013.9867 0.0000 -4290.0484 -4280.4584 329585.6008 -4290.0484 -4280.4584 LINE MINIMIZER BRACKET: DX 3.23193e-06 9.83367e-07 DU -0.000338438 0.00342113 DUDX -17.5543 -4.56165 -0.598063 PRESSURE: 3325 -4439.11 -76.3971 -69.2704 -76.3971 -4449.89 -16.0102 -69.2704 -16.0102 -3981.12 GPRESSURE: 3325 -4429.39 -79.7635 -71.4538 -78.9354 -4442.79 -18.3104 -69.4658 -18.3436 -3969.19 ENERGY: 3325 2600.4040 3618.5877 5542.3710 9.3061 -91168.8653 2384.2064 0.0000 0.0000 0.0000 -77013.9901 0.0000 -77013.9901 -77013.9901 0.0000 -4290.0398 -4280.4556 329585.6008 -4290.0398 -4280.4556 LINE MINIMIZER REDUCING GRADIENT FROM 4019.34 TO 4.01934 PRESSURE: 3326 -4440.36 -73.6903 -68.3036 -73.6903 -4448.07 -16.2807 -68.3036 -16.2807 -3981.88 GPRESSURE: 3326 -4431.74 -77.2891 -71.4222 -75.9887 -4441.17 -18.8893 -69.4465 -18.7313 -3970.9 ENERGY: 3326 2600.3555 3618.6429 5542.2414 9.3456 -91170.9351 2384.5946 0.0000 0.0000 0.0000 -77015.7551 0.0000 -77015.7551 -77015.7551 0.0000 -4290.1048 -4281.2674 329585.6008 -4290.1048 -4281.2674 PRESSURE: 3327 -4442.27 -71.0256 -67.3432 -71.0256 -4446.84 -16.5529 -67.3432 -16.5529 -3983.27 GPRESSURE: 3327 -4434.23 -74.8649 -71.4072 -73.0939 -4439.66 -19.4611 -69.4428 -19.1087 -3972.75 ENERGY: 3327 2601.0791 3619.0218 5542.1256 9.3988 -91173.1234 2385.0822 0.0000 0.0000 0.0000 -77016.4160 0.0000 -77016.4160 -77016.4160 0.0000 -4290.7943 -4282.2119 329585.6008 -4290.7943 -4282.2119 PRESSURE: 3328 -4447.6 -65.7593 -65.3491 -65.7593 -4445.75 -17.1319 -65.3491 -17.1319 -3987.34 GPRESSURE: 3328 -4439.22 -70.0865 -71.3201 -67.3896 -4436.56 -20.6102 -69.384 -19.8776 -3976.27 ENERGY: 3328 2604.8409 3620.7513 5541.9358 9.5466 -91177.4443 2386.3540 0.0000 0.0000 0.0000 -77014.0158 0.0000 -77014.0158 -77014.0158 0.0000 -4293.5648 -4284.0166 329585.6008 -4293.5648 -4284.0166 LINE MINIMIZER BRACKET: DX 0.000607061 0.00121412 DU -0.660931 2.40023 DUDX -2026.89 -35.3404 3946.54 PRESSURE: 3329 -4442.7 -70.4837 -67.1274 -70.4837 -4446.59 -16.5995 -67.1274 -16.5995 -3983.6 GPRESSURE: 3329 -4434.71 -74.3704 -71.3812 -72.5062 -4439.3 -19.5678 -69.4181 -19.1764 -3973.11 ENERGY: 3329 2601.3164 3619.1364 5542.1042 9.4111 -91173.5381 2385.1915 0.0000 0.0000 0.0000 -77016.3785 0.0000 -77016.3785 -77016.3785 0.0000 -4290.9635 -4282.3731 329585.6008 -4290.9635 -4282.3731 LINE MINIMIZER BRACKET: DX 0.000607061 0.000121412 DU -0.660931 0.0374589 DUDX -2026.89 -35.3404 362.905 PRESSURE: 3330 -4442.31 -70.9716 -67.3227 -70.9716 -4446.81 -16.5594 -67.3227 -16.5594 -3983.3 GPRESSURE: 3330 -4434.27 -74.8161 -71.4057 -73.0352 -4439.62 -19.4731 -69.4416 -19.1174 -3972.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2601.1014 3619.0326 5542.1235 9.4000 -91173.1599 2385.0929 0.0000 0.0000 0.0000 -77016.4095 0.0000 -77016.4095 -77016.4095 0.0000 -4290.8045 -4282.2222 329585.6008 -4290.8045 -4282.2222 LINE MINIMIZER BRACKET: DX 0.000607061 1.21412e-05 DU -0.660931 0.00649996 DUDX -2026.89 -35.3404 4.49438 PRESSURE: 3331 -4442.28 -71.0202 -67.3401 -71.0202 -4446.83 -16.5533 -67.3401 -16.5533 -3983.27 GPRESSURE: 3331 -4434.24 -74.86 -71.406 -73.0881 -4439.65 -19.4621 -69.4418 -19.1094 -3972.75 ENERGY: 3331 2601.0813 3619.0228 5542.1254 9.3989 -91173.1271 2385.0832 0.0000 0.0000 0.0000 -77016.4154 0.0000 -77016.4154 -77016.4154 0.0000 -4290.7953 -4282.2130 329585.6008 -4290.7953 -4282.2130 LINE MINIMIZER BRACKET: DX 0.000607061 1.21412e-06 DU -0.660931 0.00059738 DUDX -2026.89 -35.3404 -31.3584 PRESSURE: 3332 -4442.27 -71.0256 -67.3432 -71.0256 -4446.84 -16.5529 -67.3432 -16.5529 -3983.27 GPRESSURE: 3332 -4434.23 -74.8649 -71.4072 -73.0939 -4439.66 -19.4611 -69.4428 -19.1087 -3972.75 ENERGY: 3332 2601.0791 3619.0218 5542.1256 9.3988 -91173.1234 2385.0822 0.0000 0.0000 0.0000 -77016.4160 0.0000 -77016.4160 -77016.4160 0.0000 -4290.7943 -4282.2119 329585.6008 -4290.7943 -4282.2119 LINE MINIMIZER REDUCING GRADIENT FROM 3450.96 TO 3.45096 PRESSURE: 3333 -4435.53 -71.1355 -68.0027 -71.1355 -4441.96 -16.3207 -68.0027 -16.3207 -3974.71 GPRESSURE: 3333 -4430.39 -73.3631 -69.6783 -72.4901 -4438.86 -18.7266 -68.3036 -18.3936 -3971.12 ENERGY: 3333 2600.8009 3618.7647 5542.0723 9.3646 -91174.2399 2385.3469 0.0000 0.0000 0.0000 -77017.8904 0.0000 -77017.8904 -77017.8904 0.0000 -4284.0667 -4280.1251 329585.6008 -4284.0667 -4280.1251 PRESSURE: 3334 -4429.22 -71.2004 -68.6174 -71.2004 -4437.62 -16.1427 -68.6174 -16.1427 -3966.5 GPRESSURE: 3334 -4426.57 -71.8284 -67.9109 -71.852 -4438.2 -18.0299 -67.1217 -17.7241 -3969.46 ENERGY: 3334 2601.4065 3618.8033 5542.0321 9.3431 -91175.3751 2385.6865 0.0000 0.0000 0.0000 -77018.1036 0.0000 -77018.1036 -77018.1036 0.0000 -4277.7834 -4278.0781 329585.6008 -4277.7834 -4278.0781 PRESSURE: 3335 -4418.19 -71.3121 -69.803 -71.3121 -4430.22 -15.8607 -69.803 -15.8607 -3951.64 GPRESSURE: 3335 -4419.27 -68.7698 -64.3402 -70.5816 -4436.98 -16.6666 -64.7167 -16.4361 -3966.48 ENERGY: 3335 2605.2672 3619.7679 5541.9905 9.3373 -91177.8146 2386.5900 0.0000 0.0000 0.0000 -77014.8616 0.0000 -77014.8616 -77014.8616 0.0000 -4266.6826 -4274.2432 329585.6008 -4266.6826 -4274.2432 LINE MINIMIZER BRACKET: DX 0.000621589 0.00124318 DU -0.213133 3.24198 DUDX -1413.83 622.124 4691.42 PRESSURE: 3336 -4431.24 -71.1851 -68.4137 -71.1851 -4438.97 -16.2169 -68.4137 -16.2169 -3969.08 GPRESSURE: 3336 -4427.82 -72.328 -68.4766 -72.062 -4438.41 -18.2727 -67.4967 -17.958 -3969.97 ENERGY: 3336 2601.1148 3618.7586 5542.0436 9.3487 -91175.0083 2385.5688 0.0000 0.0000 0.0000 -77018.1738 0.0000 -77018.1738 -77018.1738 0.0000 -4279.7616 -4278.7347 329585.6008 -4279.7616 -4278.7347 LINE MINIMIZER BRACKET: DX 0.000421225 0.000200364 DU -0.283323 0.0701892 DUDX -1413.83 -33.932 622.124 PRESSURE: 3337 -4431.04 -71.19 -68.4293 -71.19 -4438.83 -16.2084 -68.4293 -16.2084 -3968.84 GPRESSURE: 3337 -4427.7 -72.2813 -68.415 -72.0445 -4438.39 -18.2473 -67.4543 -17.9333 -3969.94 ENERGY: 3337 2601.1399 3618.7617 5542.0424 9.3481 -91175.0518 2385.5802 0.0000 0.0000 0.0000 -77018.1796 0.0000 -77018.1796 -77018.1796 0.0000 -4279.5698 -4278.6768 329585.6008 -4279.5698 -4278.6768 LINE MINIMIZER BRACKET: DX 2.00364e-05 0.000180327 DU -0.00578933 0.0759786 DUDX -33.932 31.6896 622.124 PRESSURE: 3338 -4431.06 -71.1899 -68.4279 -71.1899 -4438.85 -16.2096 -68.4279 -16.2096 -3968.87 GPRESSURE: 3338 -4427.71 -72.2863 -68.4213 -72.0467 -4438.39 -18.2501 -67.4586 -17.9358 -3969.95 ENERGY: 3338 2601.1373 3618.7614 5542.0425 9.3481 -91175.0488 2385.5791 0.0000 0.0000 0.0000 -77018.1803 0.0000 -77018.1803 -77018.1803 0.0000 -4279.5905 -4278.6840 329585.6008 -4279.5905 -4278.6840 LINE MINIMIZER BRACKET: DX 1.80327e-05 2.00364e-06 DU -0.00654422 0.000754887 DUDX -33.932 25.13 31.6896 PRESSURE: 3339 -4431.07 -71.1869 -68.4278 -71.1869 -4438.86 -16.2119 -68.4278 -16.2119 -3968.89 GPRESSURE: 3339 -4427.72 -72.2879 -68.428 -72.0453 -4438.39 -18.2539 -67.4638 -17.9395 -3969.95 ENERGY: 3339 2601.1350 3618.7611 5542.0426 9.3482 -91175.0431 2385.5781 0.0000 0.0000 0.0000 -77018.1781 0.0000 -77018.1781 -77018.1781 0.0000 -4279.6056 -4278.6870 329585.6008 -4279.6056 -4278.6870 LINE MINIMIZER BRACKET: DX 1.80327e-06 2.00364e-06 DU -0.00222482 0.000754887 DUDX 19.2248 25.13 31.6896 PRESSURE: 3340 -4431.06 -71.1899 -68.4279 -71.1899 -4438.85 -16.2096 -68.4279 -16.2096 -3968.87 GPRESSURE: 3340 -4427.71 -72.2863 -68.4213 -72.0467 -4438.39 -18.2501 -67.4586 -17.9358 -3969.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2601.1373 3618.7614 5542.0425 9.3481 -91175.0488 2385.5791 0.0000 0.0000 0.0000 -77018.1803 0.0000 -77018.1803 -77018.1803 0.0000 -4279.5905 -4278.6840 329585.6008 -4279.5905 -4278.6840 LINE MINIMIZER REDUCING GRADIENT FROM 3240.44 TO 3.24044 PRESSURE: 3341 -4424.87 -72.7511 -69.0588 -72.7511 -4431.25 -16.4219 -69.0588 -16.4219 -3967.19 GPRESSURE: 3341 -4423.8 -72.6428 -68.3208 -72.8678 -4433.8 -18.4406 -67.7285 -17.64 -3970.08 ENERGY: 3341 2600.1557 3618.8291 5542.0366 9.2986 -91175.8167 2385.8308 0.0000 0.0000 0.0000 -77019.6659 0.0000 -77019.6659 -77019.6659 0.0000 -4274.4346 -4275.8923 329585.6008 -4274.4346 -4275.8923 PRESSURE: 3342 -4419.05 -74.2719 -69.7119 -74.2719 -4424.06 -16.6569 -69.7119 -16.6569 -3965.83 GPRESSURE: 3342 -4419.91 -72.9708 -68.2589 -73.6627 -4429.28 -18.6569 -68.0244 -17.3713 -3970.22 ENERGY: 3342 2599.8242 3619.1361 5542.0414 9.2600 -91176.5997 2386.1438 0.0000 0.0000 0.0000 -77020.1942 0.0000 -77020.1942 -77020.1942 0.0000 -4269.6450 -4273.1368 329585.6008 -4269.6450 -4273.1368 PRESSURE: 3343 -4408.45 -77.3925 -70.8467 -77.3925 -4410.5 -17.1194 -70.8467 -17.1194 -3964.24 GPRESSURE: 3343 -4412.14 -73.7498 -67.9821 -75.3569 -4420.1 -19.0898 -68.4727 -16.8402 -3970.68 ENERGY: 3343 2601.1101 3620.4694 5542.0832 9.2163 -91178.1253 2386.9537 0.0000 0.0000 0.0000 -77018.2926 0.0000 -77018.2926 -77018.2926 0.0000 -4261.0629 -4267.6388 329585.6008 -4261.0629 -4267.6388 LINE MINIMIZER BRACKET: DX 0.000600533 0.00120107 DU -0.528274 1.90163 DUDX -1638.66 -36.8601 3167.28 PRESSURE: 3344 -4417.94 -74.5932 -69.8235 -74.5932 -4422.65 -16.7408 -69.8235 -16.7408 -3965.6 GPRESSURE: 3344 -4419.15 -73.0572 -68.2284 -73.8387 -4428.38 -18.7364 -68.0668 -17.355 -3970.26 ENERGY: 3344 2599.8359 3619.2262 5542.0437 9.2537 -91176.7602 2386.2137 0.0000 0.0000 0.0000 -77020.1870 0.0000 -77020.1870 -77020.1870 0.0000 -4268.7334 -4272.5932 329585.6008 -4268.7334 -4272.5932 LINE MINIMIZER BRACKET: DX 0.000600533 0.000120107 DU -0.528274 0.00719807 DUDX -1638.66 -36.8601 283.487 PRESSURE: 3345 -4418.84 -74.3326 -69.7407 -74.3326 -4423.8 -16.6801 -69.7407 -16.6801 -3965.79 GPRESSURE: 3345 -4419.77 -72.9867 -68.2609 -73.6957 -4429.12 -18.6794 -68.0402 -17.3756 -3970.23 ENERGY: 3345 2599.8245 3619.1525 5542.0418 9.2588 -91176.6357 2386.1569 0.0000 0.0000 0.0000 -77020.2012 0.0000 -77020.2012 -77020.2012 0.0000 -4269.4766 -4273.0397 329585.6008 -4269.4766 -4273.0397 LINE MINIMIZER BRACKET: DX 2.28697e-05 9.7237e-05 DU -0.00700476 0.0142028 DUDX -36.8601 24.1475 283.487 PRESSURE: 3346 -4418.86 -74.3278 -69.7375 -74.3278 -4423.82 -16.6778 -69.7375 -16.6778 -3965.79 GPRESSURE: 3346 -4419.78 -72.9864 -68.2606 -73.6938 -4429.13 -18.6769 -68.0383 -17.3752 -3970.23 ENERGY: 3346 2599.8244 3619.1509 5542.0418 9.2589 -91176.6316 2386.1556 0.0000 0.0000 0.0000 -77020.2001 0.0000 -77020.2001 -77020.2001 0.0000 -4269.4929 -4273.0489 329585.6008 -4269.4929 -4273.0489 LINE MINIMIZER BRACKET: DX 2.28697e-06 9.7237e-05 DU -0.00109773 0.0142028 DUDX 18.0518 24.1475 283.487 PRESSURE: 3347 -4418.84 -74.3326 -69.7407 -74.3326 -4423.8 -16.6801 -69.7407 -16.6801 -3965.79 GPRESSURE: 3347 -4419.77 -72.9867 -68.2609 -73.6957 -4429.12 -18.6794 -68.0402 -17.3756 -3970.23 ENERGY: 3347 2599.8245 3619.1525 5542.0418 9.2588 -91176.6357 2386.1569 0.0000 0.0000 0.0000 -77020.2012 0.0000 -77020.2012 -77020.2012 0.0000 -4269.4766 -4273.0397 329585.6008 -4269.4766 -4273.0397 LINE MINIMIZER REDUCING GRADIENT FROM 3827.7 TO 3.8277 PRESSURE: 3348 -4418.2 -73.1489 -65.6835 -73.1489 -4422.79 -17.5224 -65.6835 -17.5224 -3955.71 GPRESSURE: 3348 -4421.12 -72.7335 -64.9402 -73.33 -4428.12 -19.6568 -64.9257 -17.6364 -3960.42 ENERGY: 3348 2599.4926 3619.1183 5542.0455 9.2080 -91178.1955 2386.6095 0.0000 0.0000 0.0000 -77021.7216 0.0000 -77021.7216 -77021.7216 0.0000 -4265.5655 -4269.8863 329585.6008 -4265.5655 -4269.8863 PRESSURE: 3349 -4417.95 -71.9096 -61.5559 -71.9096 -4422.16 -18.3664 -61.5559 -18.3664 -3946.04 GPRESSURE: 3349 -4422.51 -72.4328 -61.5509 -72.9139 -4427.15 -20.6358 -61.7421 -17.8984 -3950.65 ENERGY: 3349 2599.8496 3619.3328 5542.0623 9.1706 -91179.7680 2387.1306 0.0000 0.0000 0.0000 -77022.2222 0.0000 -77022.2222 -77022.2222 0.0000 -4262.0499 -4266.7681 329585.6008 -4262.0499 -4266.7681 PRESSURE: 3350 -4418.8 -69.389 -53.4109 -69.389 -4422.04 -20.0795 -53.4109 -20.0795 -3927.81 GPRESSURE: 3350 -4425.5 -71.8162 -54.8898 -72.0541 -4425.3 -22.6123 -55.5042 -18.4419 -3931.16 TIMING: 3350 CPU: 34.4989, 0.0100854/step Wall: 34.4989, 0.0100854/step, 0.00182097 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350 2602.6298 3620.5082 5542.1352 9.1355 -91182.9595 2388.3793 0.0000 0.0000 0.0000 -77020.1714 0.0000 -77020.1714 -77020.1714 0.0000 -4256.2146 -4260.6554 329585.6008 -4256.2146 -4260.6554 LINE MINIMIZER BRACKET: DX 0.000531843 0.00106369 DU -0.500567 2.05076 DUDX -1904.16 19.2359 3866.41 PRESSURE: 3351 -4417.96 -72.0521 -61.9696 -72.0521 -4422.2 -18.2752 -61.9696 -18.2752 -3946.99 GPRESSURE: 3351 -4422.37 -72.4812 -61.8902 -72.9742 -4427.24 -20.53 -62.0608 -17.866 -3951.63 ENERGY: 3351 2599.7829 3619.3001 5542.0600 9.1737 -91179.6095 2387.0754 0.0000 0.0000 0.0000 -77022.2173 0.0000 -77022.2173 -77022.2173 0.0000 -4262.3828 -4267.0774 329585.6008 -4262.3828 -4267.0774 LINE MINIMIZER BRACKET: DX 5.31843e-05 0.00106369 DU -0.00488669 2.05076 DUDX -173.112 19.2359 3866.41 PRESSURE: 3352 -4417.95 -71.9239 -61.5985 -71.9239 -4422.16 -18.3599 -61.5985 -18.3599 -3946.14 GPRESSURE: 3352 -4422.49 -72.4375 -61.5861 -72.9198 -4427.15 -20.6277 -61.7752 -17.8977 -3950.75 ENERGY: 3352 2599.8426 3619.3294 5542.0620 9.1709 -91179.7520 2387.1251 0.0000 0.0000 0.0000 -77022.2220 0.0000 -77022.2220 -77022.2220 0.0000 -4262.0828 -4266.7988 329585.6008 -4262.0828 -4266.7988 LINE MINIMIZER BRACKET: DX 5.31843e-06 0.00106369 DU -0.000240074 2.05076 DUDX 0.0124802 19.2359 3866.41 PRESSURE: 3353 -4417.95 -71.9096 -61.5559 -71.9096 -4422.16 -18.3664 -61.5559 -18.3664 -3946.04 GPRESSURE: 3353 -4422.51 -72.4328 -61.5509 -72.9139 -4427.15 -20.6358 -61.7421 -17.8984 -3950.65 ENERGY: 3353 2599.8496 3619.3328 5542.0623 9.1706 -91179.7680 2387.1306 0.0000 0.0000 0.0000 -77022.2222 0.0000 -77022.2222 -77022.2222 0.0000 -4262.0499 -4266.7681 329585.6008 -4262.0499 -4266.7681 LINE MINIMIZER REDUCING GRADIENT FROM 3126.44 TO 3.12644 PRESSURE: 3354 -4416.15 -70.8072 -63.1768 -70.8072 -4425.53 -17.0342 -63.1768 -17.0342 -3951.11 GPRESSURE: 3354 -4421.57 -72.7073 -62.2877 -73.093 -4429.04 -19.357 -63.112 -16.297 -3954.23 ENERGY: 3354 2600.0907 3619.1822 5541.9741 9.1918 -91181.5476 2387.5216 0.0000 0.0000 0.0000 -77023.5873 0.0000 -77023.5873 -77023.5873 0.0000 -4264.2603 -4268.2811 329585.6008 -4264.2603 -4268.2811 PRESSURE: 3355 -4414.74 -69.7765 -64.7905 -69.7765 -4429.2 -15.6386 -64.7905 -15.6386 -3956.51 GPRESSURE: 3355 -4420.74 -73.0453 -63.0213 -73.3378 -4430.95 -18.007 -64.4809 -14.6287 -3957.85 ENERGY: 3355 2600.9031 3619.2385 5541.8961 9.2240 -91183.3526 2387.9625 0.0000 0.0000 0.0000 -77024.1283 0.0000 -77024.1283 -77024.1283 0.0000 -4266.8163 -4269.8470 329585.6008 -4266.8163 -4269.8470 PRESSURE: 3356 -4412.77 -67.7034 -68.0028 -67.7034 -4437.51 -12.8019 -68.0028 -12.8019 -3968.27 GPRESSURE: 3356 -4419.03 -73.6948 -64.5011 -73.802 -4434.85 -15.2699 -67.2263 -11.2476 -3965.19 ENERGY: 3356 2604.2427 3619.9717 5541.7707 9.3219 -91186.9452 2388.9955 0.0000 0.0000 0.0000 -77022.6427 0.0000 -77022.6427 -77022.6427 0.0000 -4272.8531 -4273.0226 329585.6008 -4272.8531 -4273.0226 LINE MINIMIZER BRACKET: DX 0.000572859 0.00114572 DU -0.541064 1.48561 DUDX -1650.85 -174.615 2780.34 PRESSURE: 3357 -4414.47 -69.5767 -65.0998 -69.5767 -4429.98 -15.3651 -65.0998 -15.3651 -3957.61 GPRESSURE: 3357 -4420.55 -73.1179 -63.1549 -73.3921 -4431.34 -17.7438 -64.7413 -14.3 -3958.56 ENERGY: 3357 2601.1342 3619.2746 5541.8817 9.2318 -91183.7022 2388.0568 0.0000 0.0000 0.0000 -77024.1232 0.0000 -77024.1232 -77024.1232 0.0000 -4267.3520 -4270.1491 329585.6008 -4267.3520 -4270.1491 LINE MINIMIZER BRACKET: DX 0.000572859 0.000114572 DU -0.541064 0.00512962 DUDX -1650.85 -174.615 120.734 PRESSURE: 3358 -4414.63 -69.7054 -64.9062 -69.7054 -4429.49 -15.5293 -64.9062 -15.5293 -3956.95 GPRESSURE: 3358 -4420.66 -73.0818 -63.0665 -73.3679 -4431.09 -17.9025 -64.5777 -14.4969 -3958.13 ENERGY: 3358 2600.9923 3619.2519 5541.8903 9.2271 -91183.4867 2387.9998 0.0000 0.0000 0.0000 -77024.1253 0.0000 -77024.1253 -77024.1253 0.0000 -4267.0220 -4269.9610 329585.6008 -4267.0220 -4269.9610 LINE MINIMIZER BRACKET: DX 0.000572859 4.55951e-05 DU -0.541064 0.00303196 DUDX -1650.85 -174.615 -57.0651 PRESSURE: 3359 -4414.74 -69.7765 -64.7905 -69.7765 -4429.2 -15.6386 -64.7905 -15.6386 -3956.51 GPRESSURE: 3359 -4420.74 -73.0453 -63.0213 -73.3378 -4430.95 -18.007 -64.4809 -14.6287 -3957.85 ENERGY: 3359 2600.9031 3619.2385 5541.8961 9.2240 -91183.3526 2387.9625 0.0000 0.0000 0.0000 -77024.1283 0.0000 -77024.1283 -77024.1283 0.0000 -4266.8163 -4269.8470 329585.6008 -4266.8163 -4269.8470 LINE MINIMIZER REDUCING GRADIENT FROM 3077.51 TO 3.07751 PRESSURE: 3360 -4418.97 -70.5875 -63.9733 -70.5875 -4428.83 -17.6287 -63.9733 -17.6287 -3960.75 GPRESSURE: 3360 -4422.87 -73.292 -62.121 -73.6996 -4429.57 -19.8243 -63.7984 -16.5555 -3960.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2600.5145 3618.9089 5541.7822 9.3025 -91184.3908 2388.3968 0.0000 0.0000 0.0000 -77025.4859 0.0000 -77025.4859 -77025.4859 0.0000 -4269.5188 -4271.0400 329585.6008 -4269.5188 -4271.0400 PRESSURE: 3361 -4423.5 -71.4196 -63.1751 -71.4196 -4428.75 -19.6589 -63.1751 -19.6589 -3965.28 GPRESSURE: 3361 -4425.03 -73.5665 -61.2429 -74.0837 -4428.22 -21.6817 -63.1422 -18.522 -3963.54 ENERGY: 3361 2600.6468 3618.7556 5541.6775 9.3948 -91185.4332 2388.8739 0.0000 0.0000 0.0000 -77026.0847 0.0000 -77026.0847 -77026.0847 0.0000 -4272.5102 -4272.2639 329585.6008 -4272.5102 -4272.2639 PRESSURE: 3362 -4433.31 -73.0771 -61.5297 -73.0771 -4429.4 -23.7639 -61.5297 -23.7639 -3975.09 GPRESSURE: 3362 -4429.32 -74.0954 -59.4559 -74.8432 -4425.57 -25.4496 -61.7944 -22.5177 -3969.26 ENERGY: 3362 2602.4749 3618.9778 5541.4958 9.6209 -91187.4529 2389.9581 0.0000 0.0000 0.0000 -77024.9254 0.0000 -77024.9254 -77024.9254 0.0000 -4279.2671 -4274.7180 329585.6008 -4279.2671 -4274.7180 LINE MINIMIZER BRACKET: DX 0.000561481 0.00112296 DU -0.598752 1.15925 DUDX -1721.59 -364.832 2352.08 PRESSURE: 3363 -4424.74 -71.65 -62.9542 -71.65 -4428.74 -20.1982 -62.9542 -20.1982 -3966.48 GPRESSURE: 3363 -4425.6 -73.6499 -61.0017 -74.1978 -4427.85 -22.1759 -62.9582 -19.0465 -3964.26 ENERGY: 3363 2600.7671 3618.7445 5541.6517 9.4212 -91185.6893 2389.0056 0.0000 0.0000 0.0000 -77026.0992 0.0000 -77026.0992 -77026.0992 0.0000 -4273.3190 -4272.5688 329585.6008 -4273.3190 -4272.5688 LINE MINIMIZER BRACKET: DX 0.000146618 0.000976345 DU -0.0144651 1.17372 DUDX -364.832 -10.4245 2352.08 PRESSURE: 3364 -4425.55 -71.7885 -62.8157 -71.7885 -4428.78 -20.546 -62.8157 -20.546 -3967.28 GPRESSURE: 3364 -4425.97 -73.6897 -60.85 -74.2572 -4427.63 -22.4953 -62.8455 -19.3849 -3964.74 ENERGY: 3364 2600.8669 3618.7439 5541.6348 9.4392 -91185.8621 2389.0949 0.0000 0.0000 0.0000 -77026.0822 0.0000 -77026.0822 -77026.0822 0.0000 -4273.8711 -4272.7764 329585.6008 -4273.8711 -4272.7764 LINE MINIMIZER BRACKET: DX 0.000146618 9.76345e-05 DU -0.0144651 0.0169486 DUDX -364.832 -10.4245 225.651 PRESSURE: 3365 -4424.82 -71.6618 -62.9381 -71.6618 -4428.75 -20.2344 -62.9381 -20.2344 -3966.56 GPRESSURE: 3365 -4425.64 -73.6519 -60.9845 -74.2013 -4427.83 -22.2095 -62.9444 -19.0819 -3964.31 ENERGY: 3365 2600.7764 3618.7442 5541.6500 9.4230 -91185.7095 2389.0145 0.0000 0.0000 0.0000 -77026.1015 0.0000 -77026.1015 -77026.1015 0.0000 -4273.3773 -4272.5929 329585.6008 -4273.3773 -4272.5929 LINE MINIMIZER BRACKET: DX 9.76345e-06 8.7871e-05 DU -0.00232729 0.0192759 DUDX -10.4245 13.1773 225.651 PRESSURE: 3366 -4424.81 -71.6604 -62.9396 -71.6604 -4428.75 -20.2309 -62.9396 -20.2309 -3966.56 GPRESSURE: 3366 -4425.63 -73.6515 -60.986 -74.2006 -4427.83 -22.2063 -62.9456 -19.0785 -3964.31 ENERGY: 3366 2600.7754 3618.7443 5541.6502 9.4228 -91185.7078 2389.0136 0.0000 0.0000 0.0000 -77026.1015 0.0000 -77026.1015 -77026.1015 0.0000 -4273.3718 -4272.5907 329585.6008 -4273.3718 -4272.5907 LINE MINIMIZER BRACKET: DX 8.7871e-06 9.76345e-07 DU -0.00236887 4.15788e-05 DUDX -10.4245 10.8166 13.1773 PRESSURE: 3367 -4424.8 -71.659 -62.9409 -71.659 -4428.75 -20.2277 -62.9409 -20.2277 -3966.55 GPRESSURE: 3367 -4425.63 -73.6511 -60.9875 -74.2 -4427.83 -22.2034 -62.9467 -19.0754 -3964.3 ENERGY: 3367 2600.7746 3618.7443 5541.6503 9.4226 -91185.7061 2389.0128 0.0000 0.0000 0.0000 -77026.1015 0.0000 -77026.1015 -77026.1015 0.0000 -4273.3667 -4272.5888 329585.6008 -4273.3667 -4272.5888 LINE MINIMIZER BRACKET: DX 8.7871e-07 9.76345e-07 DU -2.7281e-05 4.15788e-05 DUDX 8.69183 10.8166 13.1773 PRESSURE: 3368 -4424.81 -71.6604 -62.9396 -71.6604 -4428.75 -20.2309 -62.9396 -20.2309 -3966.56 GPRESSURE: 3368 -4425.63 -73.6515 -60.9861 -74.2006 -4427.83 -22.2063 -62.9456 -19.0784 -3964.31 ENERGY: 3368 2600.7754 3618.7443 5541.6502 9.4228 -91185.7077 2389.0136 0.0000 0.0000 0.0000 -77026.1015 0.0000 -77026.1015 -77026.1015 0.0000 -4273.3718 -4272.5907 329585.6008 -4273.3718 -4272.5907 LINE MINIMIZER REDUCING GRADIENT FROM 3734.44 TO 3.73444 PRESSURE: 3369 -4429.01 -72.7778 -63.6244 -72.7778 -4435.4 -21.0417 -63.6244 -21.0417 -3966.08 GPRESSURE: 3369 -4426.9 -73.045 -62.8362 -74.1902 -4432.47 -22.35 -64.927 -19.4302 -3963.75 ENERGY: 3369 2600.4679 3618.2029 5541.5702 9.4694 -91186.8093 2389.6596 0.0000 0.0000 0.0000 -77027.4394 0.0000 -77027.4394 -77027.4394 0.0000 -4276.8295 -4274.3746 329585.6008 -4276.8295 -4274.3746 PRESSURE: 3370 -4433.65 -73.8567 -64.27 -73.8567 -4442.49 -21.8578 -64.27 -21.8578 -3965.96 GPRESSURE: 3370 -4428.3 -72.4015 -64.6489 -74.1309 -4437.24 -22.498 -66.8774 -19.7841 -3963.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2600.7062 3617.8589 5541.4975 9.5225 -91187.9809 2390.3592 0.0000 0.0000 0.0000 -77028.0367 0.0000 -77028.0367 -77028.0367 0.0000 -4280.7013 -4276.2685 329585.6008 -4280.7013 -4276.2685 PRESSURE: 3371 -4443.99 -76.1463 -65.5606 -76.1463 -4457.59 -23.4187 -65.5606 -23.4187 -3966.68 GPRESSURE: 3371 -4431.18 -71.2161 -68.2953 -74.1217 -4446.79 -22.7436 -70.8054 -20.4374 -3962.4 ENERGY: 3371 2602.8211 3617.7626 5541.3736 9.6482 -91190.3086 2391.9215 0.0000 0.0000 0.0000 -77026.7817 0.0000 -77026.7817 -77026.7817 0.0000 -4289.4197 -4280.1238 329585.6008 -4289.4197 -4280.1238 LINE MINIMIZER BRACKET: DX 0.000478862 0.000957724 DU -0.597223 1.25501 DUDX -2043.14 -351.151 3036.26 PRESSURE: 3372 -4434.65 -74.0801 -64.4195 -74.0801 -4444.01 -22.0188 -64.4195 -22.0188 -3965.96 GPRESSURE: 3372 -4428.57 -72.2582 -65.0451 -74.1127 -4438.23 -22.5188 -67.304 -19.8487 -3963.15 ENERGY: 3372 2600.8264 3617.8114 5541.4830 9.5345 -91188.2100 2390.5140 0.0000 0.0000 0.0000 -77028.0406 0.0000 -77028.0406 -77028.0406 0.0000 -4281.5403 -4276.6514 329585.6008 -4281.5403 -4276.6514 LINE MINIMIZER BRACKET: DX 0.000101202 0.000856522 DU -0.00395493 1.25896 DUDX -351.151 6.53847 3036.26 PRESSURE: 3373 -4434.57 -74.0568 -64.4036 -74.0568 -4443.86 -22.0041 -64.4036 -22.0041 -3965.96 GPRESSURE: 3373 -4428.56 -72.2715 -65.005 -74.1131 -4438.13 -22.5179 -67.2601 -19.8438 -3963.16 ENERGY: 3373 2600.8133 3617.8158 5541.4845 9.5333 -91188.1916 2390.4984 0.0000 0.0000 0.0000 -77028.0464 0.0000 -77028.0464 -77028.0464 0.0000 -4281.4611 -4276.6182 329585.6008 -4281.4611 -4276.6182 LINE MINIMIZER BRACKET: DX 9.10819e-05 1.01202e-05 DU -0.00973382 0.00577889 DUDX -351.151 -29.2273 6.53847 PRESSURE: 3374 -4434.58 -74.0597 -64.4041 -74.0597 -4443.87 -22.0064 -64.4041 -22.0064 -3965.96 GPRESSURE: 3374 -4428.56 -72.2708 -65.0081 -74.1135 -4438.14 -22.5187 -67.2635 -19.8452 -3963.16 ENERGY: 3374 2600.8146 3617.8153 5541.4843 9.5334 -91188.1934 2390.5000 0.0000 0.0000 0.0000 -77028.0458 0.0000 -77028.0458 -77028.0458 0.0000 -4281.4690 -4276.6216 329585.6008 -4281.4690 -4276.6216 LINE MINIMIZER BRACKET: DX 9.10819e-05 1.01202e-06 DU -0.00973382 0.000607125 DUDX -351.151 -29.2273 -25.6494 PRESSURE: 3375 -4434.57 -74.0568 -64.4036 -74.0568 -4443.86 -22.0041 -64.4036 -22.0041 -3965.96 GPRESSURE: 3375 -4428.56 -72.2715 -65.005 -74.1131 -4438.13 -22.5179 -67.26 -19.8439 -3963.16 ENERGY: 3375 2600.8133 3617.8158 5541.4845 9.5333 -91188.1916 2390.4984 0.0000 0.0000 0.0000 -77028.0464 0.0000 -77028.0464 -77028.0464 0.0000 -4281.4611 -4276.6182 329585.6008 -4281.4611 -4276.6182 LINE MINIMIZER REDUCING GRADIENT FROM 3794.61 TO 3.79461 PRESSURE: 3376 -4439.21 -74.7528 -63.3697 -74.7528 -4442.34 -19.5973 -63.3697 -19.5973 -3972.6 GPRESSURE: 3376 -4431.53 -72.1718 -64.5 -74.4237 -4433.96 -19.6535 -67.0282 -17.0558 -3967.61 ENERGY: 3376 2600.7932 3617.6599 5541.4144 9.4879 -91190.0045 2391.2502 0.0000 0.0000 0.0000 -77029.3989 0.0000 -77029.3989 -77029.3989 0.0000 -4284.7174 -4277.7016 329585.6008 -4284.7174 -4277.7016 PRESSURE: 3377 -4444.22 -75.4145 -62.2523 -75.4145 -4441.23 -17.1696 -62.2523 -17.1696 -3979.69 GPRESSURE: 3377 -4434.55 -72.0286 -63.9284 -74.6897 -4429.88 -16.7673 -66.725 -14.2449 -3972.2 ENERGY: 3377 2601.3669 3617.6909 5541.3538 9.4538 -91191.8733 2392.0558 0.0000 0.0000 0.0000 -77029.9521 0.0000 -77029.9521 -77029.9521 0.0000 -4288.3802 -4278.8809 329585.6008 -4288.3802 -4278.8809 PRESSURE: 3378 -4455.17 -76.7366 -60.0393 -76.7366 -4439.94 -12.3917 -60.0393 -12.3917 -3994.73 GPRESSURE: 3378 -4440.55 -71.72 -62.8488 -75.1881 -4421.71 -11.0676 -66.1951 -8.69703 -3981.37 ENERGY: 3378 2604.2982 3618.3138 5541.2612 9.4201 -91195.5186 2393.8306 0.0000 0.0000 0.0000 -77028.3946 0.0000 -77028.3946 -77028.3946 0.0000 -4296.6170 -4281.2110 329585.6008 -4296.6170 -4281.2110 LINE MINIMIZER BRACKET: DX 0.000472117 0.000944234 DU -0.553155 1.55744 DUDX -1986.96 -176.964 3450.57 PRESSURE: 3379 -4445.26 -75.5443 -62.0472 -75.5443 -4441.04 -16.704 -62.0472 -16.704 -3981.14 GPRESSURE: 3379 -4435.15 -71.9976 -63.8341 -74.7368 -4429.06 -16.2088 -66.6849 -13.7028 -3973.13 ENERGY: 3379 2601.5529 3617.7196 5541.3428 9.4484 -91192.2422 2392.2234 0.0000 0.0000 0.0000 -77029.9550 0.0000 -77029.9550 -77029.9550 0.0000 -4289.1477 -4279.1141 329585.6008 -4289.1477 -4279.1141 LINE MINIMIZER BRACKET: DX 9.44234e-05 0.000849811 DU -0.00294156 1.56038 DUDX -176.964 185.292 3450.57 PRESSURE: 3380 -4444.81 -75.4889 -62.1323 -75.4889 -4441.11 -16.9144 -62.1323 -16.9144 -3980.52 GPRESSURE: 3380 -4434.89 -72.0109 -63.8721 -74.7164 -4429.41 -16.4596 -66.6977 -13.9457 -3972.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2601.4704 3617.7064 5541.3475 9.4507 -91192.0786 2392.1514 0.0000 0.0000 0.0000 -77029.9523 0.0000 -77029.9523 -77029.9523 0.0000 -4288.8109 -4279.0076 329585.6008 -4288.8109 -4279.0076 LINE MINIMIZER BRACKET: DX 4.04165e-05 0.000849811 DU -0.0027311 1.56038 DUDX 30.2503 185.292 3450.57 PRESSURE: 3381 -4445.26 -75.5443 -62.0472 -75.5443 -4441.04 -16.704 -62.0472 -16.704 -3981.14 GPRESSURE: 3381 -4435.15 -71.9975 -63.8341 -74.7368 -4429.06 -16.2088 -66.6849 -13.7028 -3973.13 ENERGY: 3381 2601.5529 3617.7196 5541.3428 9.4484 -91192.2422 2392.2234 0.0000 0.0000 0.0000 -77029.9550 0.0000 -77029.9550 -77029.9550 0.0000 -4289.1477 -4279.1141 329585.6008 -4289.1477 -4279.1141 LINE MINIMIZER REDUCING GRADIENT FROM 3184.7 TO 3.1847 PRESSURE: 3382 -4440.98 -74.6171 -62.6977 -74.6171 -4441.66 -18.1233 -62.6977 -18.1233 -3979.77 GPRESSURE: 3382 -4431.5 -71.5664 -63.3845 -74.276 -4430.04 -17.5879 -66.1438 -15.4998 -3970.46 ENERGY: 3382 2601.5719 3617.9206 5541.2993 9.3619 -91194.0874 2392.7490 0.0000 0.0000 0.0000 -77031.1847 0.0000 -77031.1847 -77031.1847 0.0000 -4287.4705 -4277.3346 329585.6008 -4287.4705 -4277.3346 PRESSURE: 3383 -4436.97 -73.6883 -63.3316 -73.6883 -4442.49 -19.53 -63.3316 -19.53 -3978.67 GPRESSURE: 3383 -4427.86 -71.1251 -62.9307 -73.8046 -4430.98 -18.9623 -65.5967 -17.2905 -3967.82 ENERGY: 3383 2602.0223 3618.2761 5541.2650 9.2887 -91195.9083 2393.3184 0.0000 0.0000 0.0000 -77031.7378 0.0000 -77031.7378 -77031.7378 0.0000 -4286.0446 -4275.5520 329585.6008 -4286.0446 -4275.5520 PRESSURE: 3384 -4429.71 -71.8391 -64.5822 -71.8391 -4445.13 -22.2895 -64.5822 -22.2895 -3977.41 GPRESSURE: 3384 -4420.53 -70.2196 -62.0452 -72.8289 -4433.08 -21.6756 -64.5209 -20.8313 -3962.72 ENERGY: 3384 2604.2181 3619.4504 5541.2241 9.1820 -91199.5938 2394.5911 0.0000 0.0000 0.0000 -77030.9280 0.0000 -77030.9280 -77030.9280 0.0000 -4284.0818 -4272.1073 329585.6008 -4284.0818 -4272.1073 LINE MINIMIZER BRACKET: DX 0.000487562 0.000975123 DU -0.553104 0.809789 DUDX -1852.58 -519.259 2151.78 PRESSURE: 3385 -4435.49 -73.3199 -63.5657 -73.3199 -4442.93 -20.0495 -63.5657 -20.0495 -3978.34 GPRESSURE: 3385 -4426.44 -70.9425 -62.7492 -73.6068 -4431.39 -19.4722 -65.3805 -17.9601 -3966.83 ENERGY: 3385 2602.3106 3618.4540 5541.2543 9.2641 -91196.6198 2393.5493 0.0000 0.0000 0.0000 -77031.7876 0.0000 -77031.7876 -77031.7876 0.0000 -4285.5834 -4274.8855 329585.6008 -4285.5834 -4274.8855 LINE MINIMIZER BRACKET: DX 0.000187574 0.000787549 DU -0.0498227 0.859612 DUDX -519.259 -6.06589 2151.78 PRESSURE: 3386 -4434.87 -73.158 -63.6678 -73.158 -4443.11 -20.2721 -63.6678 -20.2721 -3978.2 GPRESSURE: 3386 -4425.84 -70.8567 -62.6773 -73.5154 -4431.56 -19.6912 -65.294 -18.2452 -3966.41 ENERGY: 3386 2602.4506 3618.5355 5541.2502 9.2543 -91196.9142 2393.6482 0.0000 0.0000 0.0000 -77031.7754 0.0000 -77031.7754 -77031.7754 0.0000 -4285.3971 -4274.6006 329585.6008 -4285.3971 -4274.6006 LINE MINIMIZER BRACKET: DX 0.000187574 7.87549e-05 DU -0.0498227 0.0121735 DUDX -519.259 -6.06589 209.511 PRESSURE: 3387 -4435.42 -73.3032 -63.5762 -73.3032 -4442.94 -20.074 -63.5762 -20.074 -3978.32 GPRESSURE: 3387 -4426.37 -70.9334 -62.7421 -73.5975 -4431.41 -19.4961 -65.3724 -17.9904 -3966.78 ENERGY: 3387 2602.3240 3618.4620 5541.2539 9.2631 -91196.6473 2393.5591 0.0000 0.0000 0.0000 -77031.7852 0.0000 -77031.7852 -77031.7852 0.0000 -4285.5621 -4274.8546 329585.6008 -4285.5621 -4274.8546 LINE MINIMIZER BRACKET: DX 0.000187574 7.87549e-06 DU -0.0498227 0.00242043 DUDX -519.259 -6.06589 15.4973 PRESSURE: 3388 -4435.48 -73.3191 -63.5661 -73.3191 -4442.93 -20.0512 -63.5661 -20.0512 -3978.33 GPRESSURE: 3388 -4426.43 -70.9426 -62.7477 -73.6071 -4431.39 -19.4738 -65.3791 -17.9623 -3966.82 ENERGY: 3388 2602.3119 3618.4548 5541.2543 9.2640 -91196.6216 2393.5502 0.0000 0.0000 0.0000 -77031.7864 0.0000 -77031.7864 -77031.7864 0.0000 -4285.5802 -4274.8812 329585.6008 -4285.5802 -4274.8812 LINE MINIMIZER BRACKET: DX 0.000187574 7.87549e-07 DU -0.0498227 0.00118278 DUDX -519.259 -6.06589 -3.90672 PRESSURE: 3389 -4435.49 -73.3199 -63.5657 -73.3199 -4442.93 -20.0495 -63.5657 -20.0495 -3978.34 GPRESSURE: 3389 -4426.44 -70.9425 -62.7492 -73.6068 -4431.39 -19.4722 -65.3806 -17.9601 -3966.83 ENERGY: 3389 2602.3106 3618.4540 5541.2543 9.2641 -91196.6198 2393.5493 0.0000 0.0000 0.0000 -77031.7876 0.0000 -77031.7876 -77031.7876 0.0000 -4285.5834 -4274.8855 329585.6008 -4285.5834 -4274.8855 LINE MINIMIZER REDUCING GRADIENT FROM 3225.18 TO 3.22518 PRESSURE: 3390 -4430.82 -73.9843 -64.1507 -73.9843 -4434.26 -19.2172 -64.1507 -19.2172 -3969.54 GPRESSURE: 3390 -4425.11 -71.6965 -63.4501 -74.7432 -4427.6 -18.464 -65.5464 -17.0906 -3961.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2601.6933 3618.5506 5541.1789 9.2100 -91197.7458 2394.0735 0.0000 0.0000 0.0000 -77033.0395 0.0000 -77033.0395 -77033.0395 0.0000 -4278.2070 -4271.3975 329585.6008 -4278.2070 -4271.3975 PRESSURE: 3391 -4426.51 -74.6747 -64.7278 -74.6747 -4425.94 -18.371 -64.7278 -18.371 -3961.07 GPRESSURE: 3391 -4423.89 -72.4711 -64.1562 -75.8952 -4423.91 -17.4436 -65.7183 -16.2067 -3956.25 ENERGY: 3391 2601.4170 3618.7879 5541.1103 9.1623 -91198.9555 2394.6345 0.0000 0.0000 0.0000 -77033.8436 0.0000 -77033.8436 -77033.8436 0.0000 -4271.1757 -4268.0182 329585.6008 -4271.1757 -4268.0182 PRESSURE: 3392 -4418.51 -76.0363 -65.9183 -76.0363 -4409.98 -16.6466 -65.9183 -16.6466 -3944.81 GPRESSURE: 3392 -4421.33 -73.9744 -65.6328 -78.1483 -4416.49 -15.373 -66.1259 -14.4067 -3945.75 ENERGY: 3392 2601.8870 3619.6844 5540.9933 9.0864 -91201.3044 2395.8684 0.0000 0.0000 0.0000 -77033.7849 0.0000 -77033.7849 -77033.7849 0.0000 -4257.7690 -4261.1892 329585.6008 -4257.7690 -4261.1892 LINE MINIMIZER BRACKET: DX 0.000480539 0.000961077 DU -0.80411 0.0586922 DUDX -2130.28 -1034.57 1160.63 PRESSURE: 3393 -4422.65 -75.2839 -65.3065 -75.2839 -4418.29 -17.5676 -65.3065 -17.5676 -3953.27 GPRESSURE: 3393 -4422.72 -73.1523 -64.865 -76.9291 -4420.41 -16.4772 -65.9219 -15.3681 -3951.28 ENERGY: 3393 2601.4689 3619.1410 5541.0517 9.1233 -91200.0758 2395.1983 0.0000 0.0000 0.0000 -77034.0926 0.0000 -77034.0926 -77034.0926 0.0000 -4264.7368 -4264.8034 329585.6008 -4264.7368 -4264.8034 LINE MINIMIZER BRACKET: DX 0.000453754 0.000507323 DU -0.249073 0.307765 DUDX -1034.57 1.09977 1160.63 LINE MINIMIZER REDUCING GRADIENT FROM 3262.27 TO 3.26227 PRESSURE: 3394 -4418.11 -75.0535 -64.6683 -75.0535 -4412.04 -19.5111 -64.6683 -19.5111 -3955.51 GPRESSURE: 3394 -4421.71 -72.9632 -65.0243 -76.5615 -4417.84 -18.617 -65.7017 -16.9954 -3956.19 ENERGY: 3394 2600.7297 3619.2144 5540.9132 9.1493 -91201.2245 2395.9663 0.0000 0.0000 0.0000 -77035.2517 0.0000 -77035.2517 -77035.2517 0.0000 -4261.8849 -4265.2467 329585.6008 -4261.8849 -4265.2467 PRESSURE: 3395 -4413.88 -74.7886 -63.9761 -74.7886 -4405.99 -21.4809 -63.9761 -21.4809 -3957.95 GPRESSURE: 3395 -4420.75 -72.7322 -65.1426 -76.1469 -4415.25 -20.7899 -65.4463 -18.6499 -3961.08 ENERGY: 3395 2600.4652 3619.4640 5540.7845 9.1895 -91202.3469 2396.7694 0.0000 0.0000 0.0000 -77035.6742 0.0000 -77035.6742 -77035.6742 0.0000 -4259.2704 -4265.6940 329585.6008 -4259.2704 -4265.6940 PRESSURE: 3396 -4406.24 -74.2628 -62.5688 -74.2628 -4394.91 -25.4295 -62.5688 -25.4295 -3963.83 GPRESSURE: 3396 -4418.96 -72.2387 -65.3899 -75.299 -4410.38 -25.142 -64.953 -21.9709 -3971.19 ENERGY: 3396 2601.3609 3620.4918 5540.5575 9.3134 -91204.7188 2398.4835 0.0000 0.0000 0.0000 -77034.5118 0.0000 -77034.5118 -77034.5118 0.0000 -4254.9938 -4266.8451 329585.6008 -4254.9938 -4266.8451 LINE MINIMIZER BRACKET: DX 0.000463895 0.000927791 DU -0.422475 1.16239 DUDX -1744.4 -224.595 2821.95 PRESSURE: 3397 -4413.07 -74.7364 -63.8357 -74.7364 -4404.83 -21.875 -63.8357 -21.875 -3958.44 GPRESSURE: 3397 -4420.57 -72.6852 -65.1661 -76.0628 -4414.75 -21.2247 -65.3943 -18.9815 -3962.05 ENERGY: 3397 2600.4693 3619.5350 5540.7600 9.1993 -91202.5724 2396.9343 0.0000 0.0000 0.0000 -77035.6744 0.0000 -77035.6744 -77035.6744 0.0000 -4258.7809 -4265.7896 329585.6008 -4258.7809 -4265.7896 LINE MINIMIZER BRACKET: DX 9.27791e-05 0.000835012 DU -0.000224162 1.16261 DUDX -224.595 79.5867 2821.95 LINE MINIMIZER REDUCING GRADIENT FROM 3246.79 TO 3.24679 PRESSURE: 3398 -4411.05 -75.5198 -64.0813 -75.5198 -4405.2 -21.91 -64.0813 -21.91 -3950.7 GPRESSURE: 3398 -4419.24 -73.4035 -64.9322 -76.7031 -4414.66 -22.0301 -64.9166 -19.7399 -3955.24 ENERGY: 3398 2600.5537 3619.4741 5540.6215 9.2545 -91204.1235 2397.3605 0.0000 0.0000 0.0000 -77036.8591 0.0000 -77036.8591 -77036.8591 0.0000 -4255.6481 -4263.0491 329585.6008 -4255.6481 -4263.0491 PRESSURE: 3399 -4409.2 -76.3106 -64.2988 -76.3106 -4405.75 -21.9096 -64.2988 -21.9096 -3943.17 GPRESSURE: 3399 -4417.85 -74.1191 -64.6898 -77.3399 -4414.52 -22.8038 -64.4272 -20.4663 -3948.43 ENERGY: 3399 2601.0578 3619.5688 5540.4927 9.3204 -91205.6139 2397.8216 0.0000 0.0000 0.0000 -77037.3526 0.0000 -77037.3526 -77037.3526 0.0000 -4252.7068 -4260.2661 329585.6008 -4252.7068 -4260.2661 PRESSURE: 3400 -4406.42 -77.8093 -64.5795 -77.8093 -4407.59 -21.8449 -64.5795 -21.8449 -3929.01 GPRESSURE: 3400 -4415.24 -75.4405 -64.1001 -78.5046 -4414.28 -24.2945 -63.3432 -21.8537 -3934.97 TIMING: 3400 CPU: 35.0082, 0.0101858/step Wall: 35.0082, 0.0101858/step, 0.00169763 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 2603.3250 3620.2246 5540.2641 9.4837 -91208.6477 2398.8506 0.0000 0.0000 0.0000 -77036.4998 0.0000 -77036.4998 -77036.4998 0.0000 -4247.6728 -4254.8311 329585.6008 -4247.6728 -4254.8311 LINE MINIMIZER BRACKET: DX 0.000449071 0.000898143 DU -0.493476 0.852796 DUDX -1854.91 -462.454 2325.21 PRESSURE: 3401 -4408.68 -76.559 -64.3734 -76.559 -4405.98 -21.8942 -64.3734 -21.8942 -3940.77 GPRESSURE: 3401 -4417.42 -74.3403 -64.6183 -77.5366 -4414.48 -23.0415 -64.274 -20.6871 -3946.2 ENERGY: 3401 2601.3141 3619.6336 5540.4526 9.3443 -91206.1093 2397.9803 0.0000 0.0000 0.0000 -77037.3844 0.0000 -77037.3844 -77037.3844 0.0000 -4251.8091 -4259.3672 329585.6008 -4251.8091 -4259.3672 LINE MINIMIZER BRACKET: DX 0.000147082 0.000751061 DU -0.0318208 0.884617 DUDX -462.454 -6.25251 2325.21 PRESSURE: 3402 -4408.43 -76.6659 -64.377 -76.6659 -4406.11 -21.8886 -64.377 -21.8886 -3939.58 GPRESSURE: 3402 -4417.21 -74.4338 -64.5486 -77.616 -4414.46 -23.1653 -64.163 -20.8025 -3945.09 ENERGY: 3402 2601.4624 3619.6731 5540.4326 9.3569 -91206.3709 2398.0628 0.0000 0.0000 0.0000 -77037.3832 0.0000 -77037.3832 -77037.3832 0.0000 -4251.3716 -4258.9194 329585.6008 -4251.3716 -4258.9194 LINE MINIMIZER BRACKET: DX 0.000147082 7.51061e-05 DU -0.0318208 0.00124586 DUDX -462.454 -6.25251 226.705 PRESSURE: 3403 -4408.64 -76.5778 -64.3725 -76.5778 -4406.01 -21.8878 -64.3725 -21.8878 -3940.61 GPRESSURE: 3403 -4417.39 -74.3573 -64.607 -77.5514 -4414.49 -23.053 -64.2574 -20.6975 -3946.06 ENERGY: 3403 2601.3337 3619.6387 5540.4499 9.3460 -91206.1483 2397.9915 0.0000 0.0000 0.0000 -77037.3885 0.0000 -77037.3885 -77037.3885 0.0000 -4251.7525 -4259.3096 329585.6008 -4251.7525 -4259.3096 LINE MINIMIZER BRACKET: DX 1.028e-05 6.48261e-05 DU -0.00405489 0.00530075 DUDX -6.25251 25.6397 226.705 PRESSURE: 3404 -4408.64 -76.5752 -64.3726 -76.5752 -4406.01 -21.8872 -64.3726 -21.8872 -3940.63 GPRESSURE: 3404 -4417.39 -74.3549 -64.6081 -77.5492 -4414.49 -23.0507 -64.2591 -20.6953 -3946.07 ENERGY: 3404 2601.3317 3619.6382 5540.4501 9.3458 -91206.1455 2397.9904 0.0000 0.0000 0.0000 -77037.3892 0.0000 -77037.3892 -77037.3892 0.0000 -4251.7595 -4259.3166 329585.6008 -4251.7595 -4259.3166 LINE MINIMIZER BRACKET: DX 9.25201e-06 1.028e-06 DU -0.00478993 0.000735043 DUDX -6.25251 22.45 25.6397 PRESSURE: 3405 -4408.65 -76.5739 -64.3741 -76.5739 -4406.01 -21.8878 -64.3741 -21.8878 -3940.65 GPRESSURE: 3405 -4417.39 -74.3537 -64.6106 -77.5483 -4414.49 -23.0496 -64.2619 -20.6942 -3946.09 ENERGY: 3405 2601.3300 3619.6377 5540.4504 9.3457 -91206.1436 2397.9894 0.0000 0.0000 0.0000 -77037.3904 0.0000 -77037.3904 -77037.3904 0.0000 -4251.7663 -4259.3236 329585.6008 -4251.7663 -4259.3236 LINE MINIMIZER BRACKET: DX 8.32681e-06 9.25201e-07 DU -0.00597787 0.00118794 DUDX -6.25251 19.5907 22.45 PRESSURE: 3406 -4408.65 -76.5721 -64.3744 -76.5721 -4406 -21.8872 -64.3744 -21.8872 -3940.66 GPRESSURE: 3406 -4417.4 -74.3519 -64.6118 -77.5467 -4414.49 -23.0475 -64.2634 -20.6921 -3946.1 ENERGY: 3406 2601.3284 3619.6373 5540.4506 9.3455 -91206.1413 2397.9885 0.0000 0.0000 0.0000 -77037.3909 0.0000 -77037.3909 -77037.3909 0.0000 -4251.7720 -4259.3293 329585.6008 -4251.7720 -4259.3293 LINE MINIMIZER BRACKET: DX 7.49413e-06 8.32681e-07 DU -0.00651588 0.000538008 DUDX -6.25251 17.0021 19.5907 PRESSURE: 3407 -4408.65 -76.57 -64.3743 -76.57 -4406 -21.8885 -64.3743 -21.8885 -3940.67 GPRESSURE: 3407 -4417.4 -74.35 -64.6125 -77.5453 -4414.48 -23.0476 -64.2644 -20.6922 -3946.11 ENERGY: 3407 2601.3270 3619.6370 5540.4508 9.3454 -91206.1373 2397.9877 0.0000 0.0000 0.0000 -77037.3895 0.0000 -77037.3895 -77037.3895 0.0000 -4251.7748 -4259.3322 329585.6008 -4251.7748 -4259.3322 LINE MINIMIZER BRACKET: DX 7.49413e-07 8.32681e-07 DU -0.00143301 0.000538008 DUDX 14.6799 17.0021 19.5907 PRESSURE: 3408 -4408.65 -76.5721 -64.3744 -76.5721 -4406 -21.8872 -64.3744 -21.8872 -3940.66 GPRESSURE: 3408 -4417.4 -74.3519 -64.6118 -77.5467 -4414.49 -23.0475 -64.2634 -20.6921 -3946.1 ENERGY: 3408 2601.3284 3619.6373 5540.4506 9.3455 -91206.1413 2397.9885 0.0000 0.0000 0.0000 -77037.3909 0.0000 -77037.3909 -77037.3909 0.0000 -4251.7720 -4259.3293 329585.6008 -4251.7720 -4259.3293 LINE MINIMIZER REDUCING GRADIENT FROM 3078.64 TO 3.07864 PRESSURE: 3409 -4412.98 -75.8176 -63.7561 -75.8176 -4407.75 -21.5125 -63.7561 -21.5125 -3943.23 GPRESSURE: 3409 -4418.98 -73.8486 -64.0029 -77.2257 -4413.59 -23.0418 -63.3987 -20.9374 -3945.85 ENERGY: 3409 2601.3399 3619.5407 5540.3905 9.3708 -91207.7754 2398.5696 0.0000 0.0000 0.0000 -77038.5640 0.0000 -77038.5640 -77038.5640 0.0000 -4254.6535 -4259.4754 329585.6008 -4254.6535 -4259.4754 PRESSURE: 3410 -4417.58 -75.1213 -63.1934 -75.1213 -4409.72 -21.1405 -63.1934 -21.1405 -3945.94 GPRESSURE: 3410 -4420.61 -73.3948 -63.4665 -76.956 -4412.67 -23.0367 -62.6002 -21.1854 -3945.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2601.6488 3619.5665 5540.3366 9.4025 -91209.3900 2399.1822 0.0000 0.0000 0.0000 -77039.2534 0.0000 -77039.2534 -77039.2534 0.0000 -4257.7443 -4259.6074 329585.6008 -4257.7443 -4259.6074 PRESSURE: 3411 -4427.39 -73.634 -62.0702 -73.634 -4414.52 -20.3616 -62.0702 -20.3616 -3952.19 GPRESSURE: 3411 -4423.8 -72.3771 -62.4343 -76.3171 -4411.04 -23.0001 -61.0444 -21.6469 -3945.11 ENERGY: 3411 2603.1603 3619.9850 5540.2479 9.4853 -91212.6849 2400.5039 0.0000 0.0000 0.0000 -77039.3025 0.0000 -77039.3025 -77039.3025 0.0000 -4264.6985 -4259.9799 329585.6008 -4264.6985 -4259.9799 PRESSURE: 3412 -4449.79 -70.4243 -59.7753 -70.4243 -4427.03 -18.8684 -59.7753 -18.8684 -3967.56 GPRESSURE: 3412 -4430.21 -70.0404 -60.4774 -74.7524 -4407.94 -23.0091 -58.0652 -22.6377 -3944.54 ENERGY: 3412 2609.7682 3622.2910 5540.1456 9.7282 -91219.3406 2403.5453 0.0000 0.0000 0.0000 -77033.8624 0.0000 -77033.8624 -77033.8624 0.0000 -4281.4584 -4260.8965 329585.6008 -4281.4584 -4260.8965 LINE MINIMIZER BRACKET: DX 0.000909243 0.00181849 DU -0.0491716 5.44016 DUDX -1047.46 990.614 5093.31 PRESSURE: 3413 -4422.67 -74.3558 -62.6173 -74.3558 -4412.09 -20.7406 -62.6173 -20.7406 -3949.09 GPRESSURE: 3413 -4422.33 -72.881 -62.9324 -76.6388 -4411.77 -23.0246 -61.7897 -21.4379 -3945.28 ENERGY: 3413 2602.2951 3619.7256 5540.2868 9.4428 -91211.1222 2399.8611 0.0000 0.0000 0.0000 -77039.5109 0.0000 -77039.5109 -77039.5109 0.0000 -4261.2853 -4259.7963 329585.6008 -4261.2853 -4259.7963 LINE MINIMIZER BRACKET: DX 0.000478155 0.000431087 DU -0.257528 0.208357 DUDX -1047.46 23.3424 990.614 PRESSURE: 3414 -4422.15 -74.432 -62.6633 -74.432 -4411.84 -20.7794 -62.6633 -20.7794 -3948.77 GPRESSURE: 3414 -4422.16 -72.9326 -62.9732 -76.6705 -4411.86 -23.0257 -61.8588 -21.412 -3945.32 ENERGY: 3414 2602.2156 3619.7036 5540.2915 9.4385 -91210.9494 2399.7916 0.0000 0.0000 0.0000 -77039.5087 0.0000 -77039.5087 -77039.5087 0.0000 -4260.9200 -4259.7777 329585.6008 -4260.9200 -4259.7777 LINE MINIMIZER BRACKET: DX 4.78155e-05 0.000431087 DU -0.00221949 0.208357 DUDX -83.8528 23.3424 990.614 PRESSURE: 3415 -4422.59 -74.3718 -62.6226 -74.3718 -4412.06 -20.7467 -62.6226 -20.7467 -3949.04 GPRESSURE: 3415 -4422.31 -72.893 -62.9368 -76.6478 -4411.79 -23.0243 -61.7992 -21.4331 -3945.29 ENERGY: 3415 2602.2815 3619.7218 5540.2876 9.4421 -91211.0963 2399.8494 0.0000 0.0000 0.0000 -77039.5138 0.0000 -77039.5138 -77039.5138 0.0000 -4261.2275 -4259.7966 329585.6008 -4261.2275 -4259.7966 LINE MINIMIZER BRACKET: DX 3.98158e-05 7.99976e-06 DU -0.00515895 0.00293946 DUDX -83.8528 5.41048 23.3424 PRESSURE: 3416 -4422.54 -74.3781 -62.6231 -74.3781 -4412.04 -20.7508 -62.6231 -20.7508 -3949.01 GPRESSURE: 3416 -4422.28 -72.8969 -62.9367 -76.6501 -4411.8 -23.0253 -61.8014 -21.4318 -3945.29 ENERGY: 3416 2602.2748 3619.7199 5540.2880 9.4417 -91211.0796 2399.8436 0.0000 0.0000 0.0000 -77039.5115 0.0000 -77039.5115 -77039.5115 0.0000 -4261.1943 -4259.7922 329585.6008 -4261.1943 -4259.7922 LINE MINIMIZER BRACKET: DX 3.98158e-06 7.99976e-06 DU -0.00235585 0.00293946 DUDX -3.541 5.41048 23.3424 PRESSURE: 3417 -4422.58 -74.3724 -62.6231 -74.3724 -4412.05 -20.747 -62.6231 -20.747 -3949.04 GPRESSURE: 3417 -4422.3 -72.8934 -62.9372 -76.6481 -4411.79 -23.0243 -61.7999 -21.4329 -3945.29 ENERGY: 3417 2602.2809 3619.7216 5540.2876 9.4420 -91211.0948 2399.8489 0.0000 0.0000 0.0000 -77039.5138 0.0000 -77039.5138 -77039.5138 0.0000 -4261.2244 -4259.7965 329585.6008 -4261.2244 -4259.7965 LINE MINIMIZER BRACKET: DX 3.98158e-07 7.99976e-06 DU -2.21025e-05 0.00293946 DUDX 4.51807 5.41048 23.3424 PRESSURE: 3418 -4422.59 -74.3718 -62.6226 -74.3718 -4412.06 -20.7467 -62.6226 -20.7467 -3949.04 GPRESSURE: 3418 -4422.31 -72.893 -62.9368 -76.6478 -4411.79 -23.0243 -61.7992 -21.4331 -3945.29 ENERGY: 3418 2602.2815 3619.7218 5540.2876 9.4421 -91211.0963 2399.8494 0.0000 0.0000 0.0000 -77039.5138 0.0000 -77039.5138 -77039.5138 0.0000 -4261.2275 -4259.7966 329585.6008 -4261.2275 -4259.7966 LINE MINIMIZER REDUCING GRADIENT FROM 3127.52 TO 3.12752 PRESSURE: 3419 -4425.76 -75.5045 -61.3269 -75.5045 -4420.77 -22.3033 -61.3269 -22.3033 -3958.08 GPRESSURE: 3419 -4421.46 -74.974 -61.2196 -78.0376 -4419.19 -23.6624 -60.1035 -22.0738 -3954.38 ENERGY: 3419 2601.8472 3618.8208 5540.2646 9.3591 -91212.9692 2401.4213 0.0000 0.0000 0.0000 -77041.2561 0.0000 -77041.2561 -77041.2561 0.0000 -4268.2043 -4265.0097 329585.6008 -4268.2043 -4265.0097 PRESSURE: 3420 -4429.87 -76.7111 -59.9954 -76.7111 -4430.51 -23.8844 -59.9954 -23.8844 -3968 GPRESSURE: 3420 -4420.64 -77.0902 -59.5214 -79.4702 -4426.72 -24.3395 -58.4196 -22.7609 -3963.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2602.8846 3618.3955 5540.2672 9.3132 -91214.8073 2403.1105 0.0000 0.0000 0.0000 -77040.8363 0.0000 -77040.8363 -77040.8363 0.0000 -4276.1245 -4270.2876 329585.6008 -4276.1245 -4270.2876 LINE MINIMIZER BRACKET: DX 0.000879605 0.000879605 DU -1.7423 0.419834 DUDX -3127.52 -715.708 1701.13 PRESSURE: 3421 -4426.88 -75.8519 -60.9082 -75.8519 -4423.62 -22.8049 -60.9082 -22.8049 -3961.01 GPRESSURE: 3421 -4421.18 -75.5998 -60.6874 -78.4575 -4421.47 -23.89 -59.5751 -22.3058 -3957.16 ENERGY: 3421 2602.0039 3618.6433 5540.2627 9.3414 -91213.5422 2401.9156 0.0000 0.0000 0.0000 -77041.3754 0.0000 -77041.3754 -77041.3754 0.0000 -4270.5021 -4266.6063 329585.6008 -4270.5021 -4266.6063 LINE MINIMIZER BRACKET: DX 0.000263846 0.000615759 DU -0.11923 0.539064 DUDX -715.708 8.61245 1701.13 PRESSURE: 3422 -4426.74 -75.8115 -60.954 -75.8115 -4423.33 -22.7444 -60.954 -22.7444 -3960.71 GPRESSURE: 3422 -4421.19 -75.5308 -60.7457 -78.4099 -4421.24 -23.8565 -59.6317 -22.2727 -3956.88 ENERGY: 3422 2601.9822 3618.6591 5540.2628 9.3430 -91213.4767 2401.8657 0.0000 0.0000 0.0000 -77041.3639 0.0000 -77041.3639 -77041.3639 0.0000 -4270.2587 -4266.4364 329585.6008 -4270.2587 -4266.4364 LINE MINIMIZER BRACKET: DX 2.63846e-05 0.000615759 DU -0.0115067 0.539064 DUDX -63.8515 8.61245 1701.13 PRESSURE: 3423 -4426.86 -75.849 -60.9132 -75.849 -4423.59 -22.7985 -60.9132 -22.7985 -3960.98 GPRESSURE: 3423 -4421.18 -75.5941 -60.6935 -78.454 -4421.45 -23.8862 -59.5815 -22.3021 -3957.13 ENERGY: 3423 2602.0016 3618.6448 5540.2627 9.3416 -91213.5354 2401.9106 0.0000 0.0000 0.0000 -77041.3741 0.0000 -77041.3741 -77041.3741 0.0000 -4270.4775 -4266.5890 329585.6008 -4270.4775 -4266.5890 LINE MINIMIZER BRACKET: DX 2.63846e-06 0.000615759 DU -0.00128809 0.539064 DUDX 1.37741 8.61245 1701.13 PRESSURE: 3424 -4426.88 -75.8519 -60.9082 -75.8519 -4423.62 -22.8049 -60.9082 -22.8049 -3961.01 GPRESSURE: 3424 -4421.18 -75.5998 -60.6874 -78.4575 -4421.47 -23.89 -59.5751 -22.3058 -3957.16 ENERGY: 3424 2602.0039 3618.6433 5540.2627 9.3414 -91213.5422 2401.9156 0.0000 0.0000 0.0000 -77041.3754 0.0000 -77041.3754 -77041.3754 0.0000 -4270.5021 -4266.6063 329585.6008 -4270.5021 -4266.6063 LINE MINIMIZER REDUCING GRADIENT FROM 3656.41 TO 3.65641 PRESSURE: 3425 -4429.85 -75.7949 -63.0531 -75.7949 -4423.41 -23.5085 -63.0531 -23.5085 -3958.92 GPRESSURE: 3425 -4423.31 -75.6521 -62.2833 -78.415 -4420.74 -23.9643 -61.4769 -22.7464 -3956.79 ENERGY: 3425 2601.7798 3618.2956 5540.2499 9.2794 -91214.5812 2402.4772 0.0000 0.0000 0.0000 -77042.4993 0.0000 -77042.4993 -77042.4993 0.0000 -4270.7284 -4266.9485 329585.6008 -4270.7284 -4266.9485 PRESSURE: 3426 -4433.17 -75.7411 -65.1327 -75.7411 -4423.55 -24.2678 -65.1327 -24.2678 -3957.14 GPRESSURE: 3426 -4425.52 -75.6974 -63.8243 -78.3695 -4420.09 -24.103 -63.3342 -23.2459 -3956.51 ENERGY: 3426 2601.9964 3618.0922 5540.2441 9.2271 -91215.6561 2403.0700 0.0000 0.0000 0.0000 -77043.0263 0.0000 -77043.0263 -77043.0263 0.0000 -4271.2874 -4267.3724 329585.6008 -4271.2874 -4267.3724 PRESSURE: 3427 -4440.63 -75.6279 -69.2972 -75.6279 -4424.73 -25.745 -69.2972 -25.745 -3954.53 GPRESSURE: 3427 -4430 -75.7597 -66.946 -78.2436 -4418.93 -24.357 -67.0887 -24.2113 -3956.13 ENERGY: 3427 2603.7539 3618.1182 5540.2530 9.1514 -91217.8247 2404.3501 0.0000 0.0000 0.0000 -77042.1982 0.0000 -77042.1982 -77042.1982 0.0000 -4273.2991 -4268.3537 329585.6008 -4273.2991 -4268.3537 LINE MINIMIZER BRACKET: DX 0.000399036 0.000798072 DU -0.527049 0.828151 DUDX -2069.1 -479.728 2705.54 PRESSURE: 3428 -4434.27 -75.7447 -65.7657 -75.7447 -4423.67 -24.4698 -65.7657 -24.4698 -3956.65 GPRESSURE: 3428 -4426.22 -75.7307 -64.2888 -78.3727 -4419.91 -24.1107 -63.8982 -23.3639 -3956.43 ENERGY: 3428 2602.1567 3618.0579 5540.2437 9.2125 -91215.9986 2403.2639 0.0000 0.0000 0.0000 -77043.0639 0.0000 -77043.0639 -77043.0639 0.0000 -4271.5277 -4267.5170 329585.6008 -4271.5277 -4267.5170 LINE MINIMIZER BRACKET: DX 0.000126154 0.000671918 DU -0.0375306 0.865682 DUDX -479.728 23.2855 2705.54 PRESSURE: 3429 -4434.16 -75.7395 -65.7006 -75.7395 -4423.66 -24.4461 -65.7006 -24.4461 -3956.7 GPRESSURE: 3429 -4426.15 -75.7224 -64.2405 -78.3676 -4419.93 -24.1066 -63.8401 -23.3485 -3956.44 ENERGY: 3429 2602.1387 3618.0607 5540.2437 9.2139 -91215.9671 2403.2444 0.0000 0.0000 0.0000 -77043.0657 0.0000 -77043.0657 -77043.0657 0.0000 -4271.5056 -4267.5057 329585.6008 -4271.5056 -4267.5057 LINE MINIMIZER BRACKET: DX 0.000113539 1.26154e-05 DU -0.0393983 0.00186766 DUDX -479.728 -27.0482 23.2855 PRESSURE: 3430 -4434.17 -75.7394 -65.7072 -75.7394 -4423.66 -24.4484 -65.7072 -24.4484 -3956.69 GPRESSURE: 3430 -4426.16 -75.7225 -64.2454 -78.3675 -4419.93 -24.107 -63.846 -23.35 -3956.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2602.1405 3618.0604 5540.2437 9.2138 -91215.9705 2403.2463 0.0000 0.0000 0.0000 -77043.0658 0.0000 -77043.0658 -77043.0658 0.0000 -4271.5080 -4267.5070 329585.6008 -4271.5080 -4267.5070 LINE MINIMIZER BRACKET: DX 1.26154e-06 1.13539e-05 DU -6.23353e-05 0.00193 DUDX -27.0482 -22.0185 23.2855 PRESSURE: 3431 -4434.18 -75.7395 -65.712 -75.7395 -4423.66 -24.449 -65.712 -24.449 -3956.69 GPRESSURE: 3431 -4426.17 -75.7231 -64.2487 -78.3675 -4419.93 -24.1058 -63.8502 -23.3496 -3956.43 ENERGY: 3431 2602.1421 3618.0601 5540.2437 9.2137 -91215.9738 2403.2481 0.0000 0.0000 0.0000 -77043.0662 0.0000 -77043.0662 -77043.0662 0.0000 -4271.5106 -4267.5087 329585.6008 -4271.5106 -4267.5087 LINE MINIMIZER BRACKET: DX 1.13539e-06 1.02185e-05 DU -0.000362274 0.00229227 DUDX -22.0185 -17.4834 23.2855 PRESSURE: 3432 -4434.19 -75.7394 -65.7174 -75.7394 -4423.66 -24.4508 -65.7174 -24.4508 -3956.68 GPRESSURE: 3432 -4426.17 -75.7232 -64.2527 -78.3674 -4419.92 -24.1061 -63.855 -23.3507 -3956.43 ENERGY: 3432 2602.1435 3618.0599 5540.2437 9.2136 -91215.9765 2403.2496 0.0000 0.0000 0.0000 -77043.0661 0.0000 -77043.0661 -77043.0661 0.0000 -4271.5126 -4267.5098 329585.6008 -4271.5126 -4267.5098 LINE MINIMIZER BRACKET: DX 1.13539e-06 1.02185e-06 DU -0.000362274 2.14524e-05 DUDX -22.0185 -17.4834 -13.4095 PRESSURE: 3433 -4434.18 -75.7395 -65.712 -75.7395 -4423.66 -24.449 -65.712 -24.449 -3956.69 GPRESSURE: 3433 -4426.17 -75.7231 -64.2487 -78.3675 -4419.93 -24.1058 -63.8502 -23.3496 -3956.43 ENERGY: 3433 2602.1421 3618.0601 5540.2437 9.2137 -91215.9738 2403.2481 0.0000 0.0000 0.0000 -77043.0662 0.0000 -77043.0662 -77043.0662 0.0000 -4271.5106 -4267.5087 329585.6008 -4271.5106 -4267.5087 LINE MINIMIZER REDUCING GRADIENT FROM 3221.99 TO 3.22199 PRESSURE: 3434 -4430.21 -75.6163 -64.072 -75.6163 -4424.74 -23.4789 -64.072 -23.4789 -3960.44 GPRESSURE: 3434 -4422.13 -75.6076 -62.5838 -78.3162 -4419.45 -22.957 -62.6813 -22.5912 -3958.43 ENERGY: 3434 2601.8957 3618.0541 5540.1932 9.1859 -91217.1387 2403.5913 0.0000 0.0000 0.0000 -77044.2185 0.0000 -77044.2185 -77044.2185 0.0000 -4271.8004 -4266.6685 329585.6008 -4271.8004 -4266.6685 PRESSURE: 3435 -4426.49 -75.546 -62.4143 -75.546 -4426.12 -22.4663 -62.4143 -22.4663 -3964.41 GPRESSURE: 3435 -4418.11 -75.5344 -60.9097 -78.3104 -4419.05 -21.7684 -61.5039 -21.7895 -3960.41 ENERGY: 3435 2601.9553 3618.1632 5540.1480 9.1631 -91218.3085 2403.9596 0.0000 0.0000 0.0000 -77044.9193 0.0000 -77044.9193 -77044.9193 0.0000 -4272.3383 -4265.8533 329585.6008 -4272.3383 -4265.8533 PRESSURE: 3436 -4419.75 -75.4366 -59.0662 -75.4366 -4429.4 -20.476 -59.0662 -20.476 -3973 GPRESSURE: 3436 -4410.1 -75.3944 -57.5591 -78.2974 -4418.1 -19.4331 -59.1547 -20.2375 -3964.39 ENERGY: 3436 2602.9927 3618.7267 5540.0730 9.1322 -91220.5679 2404.7726 0.0000 0.0000 0.0000 -77044.8707 0.0000 -77044.8707 -77044.8707 0.0000 -4274.0473 -4264.1954 329585.6008 -4274.0473 -4264.1954 LINE MINIMIZER BRACKET: DX 0.000420248 0.000840495 DU -0.700844 0.0486284 DUDX -2133.69 -1044.43 1137.65 PRESSURE: 3437 -4423.14 -75.4784 -60.8184 -75.4784 -4427.54 -21.5413 -60.8184 -21.5413 -3968.35 GPRESSURE: 3437 -4414.27 -75.4564 -59.308 -78.2948 -4418.58 -20.6789 -60.377 -21.0699 -3962.27 ENERGY: 3437 2602.2941 3618.3727 5540.1099 9.1460 -91219.3667 2404.3320 0.0000 0.0000 0.0000 -77045.1119 0.0000 -77045.1119 -77045.1119 0.0000 -4273.0128 -4265.0422 329585.6008 -4273.0128 -4265.0422 LINE MINIMIZER BRACKET: DX 0.00039819 0.000442305 DU -0.192583 0.241212 DUDX -1044.43 -11.1869 1137.65 PRESSURE: 3438 -4422.8 -75.4888 -60.6303 -75.4888 -4427.71 -21.4567 -60.6303 -21.4567 -3968.8 GPRESSURE: 3438 -4413.86 -75.4647 -59.1199 -78.3113 -4418.53 -20.5761 -60.2413 -21.0083 -3962.48 ENERGY: 3438 2602.3487 3618.4024 5540.1059 9.1444 -91219.4851 2404.3748 0.0000 0.0000 0.0000 -77045.1089 0.0000 -77045.1089 -77045.1089 0.0000 -4273.1023 -4264.9549 329585.6008 -4273.1023 -4264.9549 LINE MINIMIZER BRACKET: DX 0.00039819 4.42305e-05 DU -0.192583 0.00300641 DUDX -1044.43 -11.1869 103.615 PRESSURE: 3439 -4423.11 -75.4763 -60.8022 -75.4763 -4427.56 -21.5326 -60.8022 -21.5326 -3968.4 GPRESSURE: 3439 -4414.23 -75.454 -59.2921 -78.2931 -4418.58 -20.6683 -60.366 -21.0633 -3962.3 ENERGY: 3439 2602.2994 3618.3757 5540.1095 9.1459 -91219.3808 2404.3363 0.0000 0.0000 0.0000 -77045.1141 0.0000 -77045.1141 -77045.1141 0.0000 -4273.0243 -4265.0362 329585.6008 -4273.0243 -4265.0362 LINE MINIMIZER BRACKET: DX 4.42305e-06 3.98075e-05 DU -0.00218685 0.00519326 DUDX -11.1869 0.303176 103.615 LINE MINIMIZER REDUCING GRADIENT FROM 2883.33 TO 2.88333 PRESSURE: 3440 -4423.25 -75.7108 -60.6156 -75.7108 -4425.73 -21.1784 -60.6156 -21.1784 -3969.77 GPRESSURE: 3440 -4415.2 -76.0495 -58.8485 -78.2957 -4417.42 -20.481 -60.4075 -20.4487 -3964.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2602.2029 3618.3335 5540.0041 9.1490 -91220.6138 2404.7721 0.0000 0.0000 0.0000 -77046.1522 0.0000 -77046.1522 -77046.1522 0.0000 -4272.9165 -4265.5753 329585.6008 -4272.9165 -4265.5753 PRESSURE: 3441 -4423.56 -75.9438 -60.4771 -75.9438 -4424.05 -20.7792 -60.4771 -20.7792 -3971.28 GPRESSURE: 3441 -4416.15 -76.6372 -58.4603 -78.2982 -4416.21 -20.2556 -60.5012 -19.7952 -3965.88 ENERGY: 3441 2602.3865 3618.4046 5539.9048 9.1588 -91221.7970 2405.2302 0.0000 0.0000 0.0000 -77046.7122 0.0000 -77046.7122 -77046.7122 0.0000 -4272.9639 -4266.0811 329585.6008 -4272.9639 -4266.0811 PRESSURE: 3442 -4424.79 -76.365 -60.0013 -76.365 -4421.53 -20.01 -60.0013 -20.01 -3974.98 GPRESSURE: 3442 -4418.09 -77.7403 -57.5163 -78.2406 -4414.04 -19.8469 -60.5173 -18.527 -3969.54 ENERGY: 3442 2603.5944 3618.8864 5539.7240 9.1981 -91224.2160 2406.2136 0.0000 0.0000 0.0000 -77046.5995 0.0000 -77046.5995 -77046.5995 0.0000 -4273.7631 -4267.2252 329585.6008 -4273.7631 -4267.2252 LINE MINIMIZER BRACKET: DX 0.000430965 0.000861929 DU -0.560075 0.112714 DUDX -1887.96 -891.485 1104.89 PRESSURE: 3443 -4423.97 -76.1471 -60.2418 -76.1471 -4422.82 -20.4277 -60.2418 -20.4277 -3972.77 GPRESSURE: 3443 -4416.97 -77.138 -58.0179 -78.2933 -4415.23 -20.0582 -60.4763 -19.2238 -3967.45 ENERGY: 3443 2602.7752 3618.5590 5539.8230 9.1726 -91222.8354 2405.6479 0.0000 0.0000 0.0000 -77046.8577 0.0000 -77046.8577 -77046.8577 0.0000 -4273.1880 -4266.5502 329585.6008 -4273.1880 -4266.5502 LINE MINIMIZER BRACKET: DX 0.000375834 0.000486095 DU -0.145428 0.258142 DUDX -891.485 -21.5441 1104.89 PRESSURE: 3444 -4424.04 -76.1797 -60.2251 -76.1797 -4422.68 -20.3875 -60.2251 -20.3875 -3972.99 GPRESSURE: 3444 -4417.08 -77.2085 -57.975 -78.2982 -4415.12 -20.0385 -60.4883 -19.1555 -3967.66 ENERGY: 3444 2602.8411 3618.5852 5539.8128 9.1748 -91222.9754 2405.7032 0.0000 0.0000 0.0000 -77046.8584 0.0000 -77046.8584 -77046.8584 0.0000 -4273.2355 -4266.6185 329585.6008 -4273.2355 -4266.6185 LINE MINIMIZER BRACKET: DX 4.86095e-05 0.000437485 DU -0.000680942 0.258823 DUDX -21.5441 90.9854 1104.89 PRESSURE: 3445 -4424.02 -76.1679 -60.2307 -76.1679 -4422.74 -20.4123 -60.2307 -20.4123 -3972.9 GPRESSURE: 3445 -4417.04 -77.18 -57.9922 -78.2985 -4415.17 -20.0545 -60.4818 -19.1918 -3967.57 ENERGY: 3445 2602.8121 3618.5737 5539.8172 9.1739 -91222.9188 2405.6792 0.0000 0.0000 0.0000 -77046.8627 0.0000 -77046.8627 -77046.8627 0.0000 -4273.2193 -4266.5937 329585.6008 -4273.2193 -4266.5937 LINE MINIMIZER BRACKET: DX 2.75475e-05 2.1062e-05 DU -0.0050496 0.00436866 DUDX -21.5441 42.2451 90.9854 PRESSURE: 3446 -4424.01 -76.1665 -60.2326 -76.1665 -4422.75 -20.4131 -60.2326 -20.4131 -3972.88 GPRESSURE: 3446 -4417.03 -77.1766 -57.9955 -78.2988 -4415.17 -20.0539 -60.4819 -19.1942 -3967.56 ENERGY: 3446 2602.8084 3618.5722 5539.8178 9.1737 -91222.9079 2405.6761 0.0000 0.0000 0.0000 -77046.8597 0.0000 -77046.8597 -77046.8597 0.0000 -4273.2130 -4266.5863 329585.6008 -4273.2130 -4266.5863 LINE MINIMIZER BRACKET: DX 2.75475e-06 2.1062e-05 DU -0.00299002 0.00436866 DUDX 35.8709 42.2451 90.9854 PRESSURE: 3447 -4424.02 -76.1679 -60.2307 -76.1679 -4422.74 -20.4123 -60.2307 -20.4123 -3972.9 GPRESSURE: 3447 -4417.04 -77.18 -57.9922 -78.2985 -4415.17 -20.0545 -60.4818 -19.1918 -3967.57 ENERGY: 3447 2602.8121 3618.5737 5539.8172 9.1739 -91222.9188 2405.6792 0.0000 0.0000 0.0000 -77046.8627 0.0000 -77046.8627 -77046.8627 0.0000 -4273.2193 -4266.5937 329585.6008 -4273.2193 -4266.5937 LINE MINIMIZER REDUCING GRADIENT FROM 2810 TO 2.81 PRESSURE: 3448 -4420.87 -76.056 -60.2698 -76.056 -4419.15 -21.4932 -60.2698 -21.4932 -3964.85 GPRESSURE: 3448 -4416.3 -77.1027 -58.1372 -77.4591 -4413.85 -20.6185 -60.6938 -19.6841 -3962.58 ENERGY: 3448 2602.5368 3618.6164 5539.7336 9.2118 -91223.7256 2405.7820 0.0000 0.0000 0.0000 -77047.8450 0.0000 -77047.8450 -77047.8450 0.0000 -4268.2900 -4264.2428 329585.6008 -4268.2900 -4264.2428 PRESSURE: 3449 -4417.85 -76.0066 -60.3667 -76.0066 -4415.72 -22.6457 -60.3667 -22.6457 -3956.98 GPRESSURE: 3449 -4415.52 -77.0783 -58.3462 -76.6745 -4412.5 -21.2689 -60.9738 -20.2531 -3957.6 ENERGY: 3449 2602.5686 3618.7647 5539.6557 9.2560 -91224.4910 2405.9065 0.0000 0.0000 0.0000 -77048.3396 0.0000 -77048.3396 -77048.3396 0.0000 -4263.5187 -4261.8747 329585.6008 -4263.5187 -4261.8747 PRESSURE: 3450 -4412.45 -75.8148 -60.5099 -75.8148 -4409.42 -24.8401 -60.5099 -24.8401 -3941.81 GPRESSURE: 3450 -4414.08 -76.9154 -58.7382 -74.9905 -4409.83 -22.4638 -61.5014 -21.2955 -3947.67 TIMING: 3450 CPU: 35.5185, 0.010206/step Wall: 35.5185, 0.010206/step, 0.00155925 hours remaining, 3712.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450 2603.5539 3619.3776 5539.5167 9.3630 -91225.9907 2406.2207 0.0000 0.0000 0.0000 -77047.9589 0.0000 -77047.9589 -77047.9589 0.0000 -4254.5587 -4257.1948 329585.6008 -4254.5587 -4257.1948 LINE MINIMIZER BRACKET: DX 0.000422436 0.000844871 DU -0.494586 0.38076 DUDX -1750.47 -690.947 1428.93 PRESSURE: 3451 -4416.08 -75.9643 -60.3973 -75.9643 -4413.75 -23.3074 -60.3973 -23.3074 -3952.29 GPRESSURE: 3451 -4415.03 -77.0485 -58.4493 -76.1832 -4411.71 -21.6254 -61.116 -20.5655 -3954.57 ENERGY: 3451 2602.7371 3618.9057 5539.6112 9.2857 -91224.9342 2405.9924 0.0000 0.0000 0.0000 -77048.4021 0.0000 -77048.4021 -77048.4021 0.0000 -4260.7076 -4260.4330 329585.6008 -4260.7076 -4260.4330 LINE MINIMIZER BRACKET: DX 0.000255673 0.000589199 DU -0.0625054 0.443265 DUDX -690.947 -49.6056 1428.93 PRESSURE: 3452 -4415.69 -75.9456 -60.412 -75.9456 -4413.29 -23.4449 -60.412 -23.4449 -3951.21 GPRESSURE: 3452 -4414.92 -77.0323 -58.4817 -76.0599 -4411.5 -21.6925 -61.1576 -20.6228 -3953.86 ENERGY: 3452 2602.7919 3618.9436 5539.6013 9.2929 -91225.0292 2406.0133 0.0000 0.0000 0.0000 -77048.3862 0.0000 -77048.3862 -77048.3862 0.0000 -4260.0622 -4260.0932 329585.6008 -4260.0622 -4260.0932 LINE MINIMIZER BRACKET: DX 0.000255673 5.89199e-05 DU -0.0625054 0.0159616 DUDX -690.947 -49.6056 98.2331 PRESSURE: 3453 -4416.04 -75.9656 -60.4044 -75.9656 -4413.7 -23.3237 -60.4044 -23.3237 -3952.18 GPRESSURE: 3453 -4415.01 -77.0499 -58.4582 -76.1738 -4411.68 -21.6351 -61.1262 -20.5738 -3954.49 ENERGY: 3453 2602.7423 3618.9094 5539.6102 9.2864 -91224.9413 2405.9944 0.0000 0.0000 0.0000 -77048.3985 0.0000 -77048.3985 -77048.3985 0.0000 -4260.6401 -4260.3962 329585.6008 -4260.6401 -4260.3962 LINE MINIMIZER BRACKET: DX 0.000255673 5.89199e-06 DU -0.0625054 0.00363314 DUDX -690.947 -49.6056 -34.8239 PRESSURE: 3454 -4416.08 -75.9643 -60.3973 -75.9643 -4413.75 -23.3074 -60.3973 -23.3074 -3952.29 GPRESSURE: 3454 -4415.03 -77.0485 -58.4493 -76.1832 -4411.71 -21.6254 -61.116 -20.5655 -3954.57 ENERGY: 3454 2602.7371 3618.9057 5539.6112 9.2857 -91224.9342 2405.9924 0.0000 0.0000 0.0000 -77048.4021 0.0000 -77048.4021 -77048.4021 0.0000 -4260.7076 -4260.4330 329585.6008 -4260.7076 -4260.4330 LINE MINIMIZER REDUCING GRADIENT FROM 2972.95 TO 2.97295 PRESSURE: 3455 -4410.73 -77.9255 -58.3231 -77.9255 -4412.61 -22.3577 -58.3231 -22.3577 -3952.54 GPRESSURE: 3455 -4412.65 -78.8249 -57.1246 -77.404 -4412.38 -20.1783 -59.4171 -19.7158 -3955.1 ENERGY: 3455 2602.1486 3618.9403 5539.5873 9.3299 -91225.5428 2406.1788 0.0000 0.0000 0.0000 -77049.3579 0.0000 -77049.3579 -77049.3579 0.0000 -4258.6294 -4260.0409 329585.6008 -4258.6294 -4260.0409 PRESSURE: 3456 -4405.58 -79.9057 -56.2198 -79.9057 -4411.75 -21.4383 -56.2198 -21.4383 -3953.02 GPRESSURE: 3456 -4410.29 -80.6159 -55.7771 -78.6422 -4413.14 -18.7692 -57.691 -18.9011 -3955.68 ENERGY: 3456 2601.8740 3619.0902 5539.5687 9.3798 -91226.1720 2406.3891 0.0000 0.0000 0.0000 -77049.8702 0.0000 -77049.8702 -77049.8702 0.0000 -4256.7842 -4259.7022 329585.6008 -4256.7842 -4259.7022 PRESSURE: 3457 -4395.89 -83.8946 -51.9602 -83.8946 -4410.67 -19.6516 -51.9602 -19.6516 -3954.83 GPRESSURE: 3457 -4405.66 -84.2219 -53.0357 -81.1428 -4414.74 -16.0182 -54.202 -17.3476 -3957.18 ENERGY: 3457 2602.2663 3619.7360 5539.5475 9.4968 -91227.4961 2406.8811 0.0000 0.0000 0.0000 -77049.5683 0.0000 -77049.5683 -77049.5683 0.0000 -4253.7981 -4259.1933 329585.6008 -4253.7981 -4259.1933 LINE MINIMIZER BRACKET: DX 0.000408445 0.000816891 DU -0.512328 0.301873 DUDX -1835.1 -697.064 1579.81 PRESSURE: 3458 -4402.34 -81.2017 -54.8195 -81.2017 -4411.31 -20.8386 -54.8195 -20.8386 -3953.51 GPRESSURE: 3458 -4408.78 -81.7877 -54.873 -79.4526 -4413.66 -17.8539 -56.5404 -18.3744 -3956.15 ENERGY: 3458 2601.8642 3619.2505 5539.5594 9.4155 -91226.6092 2406.5394 0.0000 0.0000 0.0000 -77049.9803 0.0000 -77049.9803 -77049.9803 0.0000 -4255.7217 -4259.5276 329585.6008 -4255.7217 -4259.5276 LINE MINIMIZER BRACKET: DX 0.000266934 0.000549957 DU -0.110091 0.411964 DUDX -697.064 46.9718 1579.81 PRESSURE: 3459 -4402.66 -81.0796 -54.9696 -81.0796 -4411.35 -20.8927 -54.9696 -20.8927 -3953.45 GPRESSURE: 3459 -4408.93 -81.6779 -54.9729 -79.3793 -4413.6 -17.9392 -56.6653 -18.4213 -3956.09 ENERGY: 3459 2601.8591 3619.2322 5539.5602 9.4118 -91226.5618 2406.5239 0.0000 0.0000 0.0000 -77049.9745 0.0000 -77049.9745 -77049.9745 0.0000 -4255.8197 -4259.5403 329585.6008 -4255.8197 -4259.5403 LINE MINIMIZER BRACKET: DX 2.66934e-05 0.000549957 DU -0.00575392 0.411964 DUDX -27.4681 46.9718 1579.81 PRESSURE: 3460 -4402.37 -81.188 -54.8324 -81.188 -4411.32 -20.8478 -54.8324 -20.8478 -3953.51 GPRESSURE: 3460 -4408.8 -81.7756 -54.8811 -79.4439 -4413.65 -17.8666 -56.5509 -18.3828 -3956.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2601.8636 3619.2486 5539.5595 9.4151 -91226.6062 2406.5378 0.0000 0.0000 0.0000 -77049.9816 0.0000 -77049.9816 -77049.9816 0.0000 -4255.7336 -4259.5310 329585.6008 -4255.7336 -4259.5310 LINE MINIMIZER BRACKET: DX 2.40241e-05 2.66934e-06 DU -0.00703955 0.00128564 DUDX -27.4681 39.5065 46.9718 PRESSURE: 3461 -4402.41 -81.1783 -54.8442 -81.1783 -4411.32 -20.8532 -54.8442 -20.8532 -3953.51 GPRESSURE: 3461 -4408.81 -81.7672 -54.888 -79.4383 -4413.64 -17.8749 -56.5604 -18.3876 -3956.14 ENERGY: 3461 2601.8631 3619.2470 5539.5595 9.4148 -91226.6022 2406.5364 0.0000 0.0000 0.0000 -77049.9814 0.0000 -77049.9814 -77049.9814 0.0000 -4255.7427 -4259.5325 329585.6008 -4255.7427 -4259.5325 LINE MINIMIZER BRACKET: DX 2.40241e-06 2.66934e-06 DU -0.000194964 0.00128564 DUDX 32.8198 39.5065 46.9718 PRESSURE: 3462 -4402.37 -81.188 -54.8324 -81.188 -4411.32 -20.8478 -54.8324 -20.8478 -3953.51 GPRESSURE: 3462 -4408.8 -81.7756 -54.8811 -79.4439 -4413.65 -17.8666 -56.5509 -18.3828 -3956.15 ENERGY: 3462 2601.8636 3619.2486 5539.5595 9.4151 -91226.6062 2406.5378 0.0000 0.0000 0.0000 -77049.9816 0.0000 -77049.9816 -77049.9816 0.0000 -4255.7336 -4259.5310 329585.6008 -4255.7336 -4259.5310 LINE MINIMIZER REDUCING GRADIENT FROM 3045.82 TO 3.04582 PRESSURE: 3463 -4402.19 -81.5034 -55.9815 -81.5034 -4410.08 -20.8678 -55.9815 -20.8678 -3951.35 GPRESSURE: 3463 -4410.01 -81.8682 -56.2626 -79.29 -4413.21 -18.0103 -57.5962 -19.2539 -3954.71 ENERGY: 3463 2601.9415 3619.0891 5539.5311 9.4065 -91227.8771 2406.8841 0.0000 0.0000 0.0000 -77051.0250 0.0000 -77051.0250 -77051.0250 0.0000 -4254.5397 -4259.3101 329585.6008 -4254.5397 -4259.3101 PRESSURE: 3464 -4402.18 -81.7777 -57.1494 -81.7777 -4408.96 -20.8904 -57.1494 -20.8904 -3949.3 GPRESSURE: 3464 -4411.21 -81.9156 -57.6723 -79.0895 -4412.69 -18.1639 -58.6639 -20.1377 -3953.2 ENERGY: 3464 2602.2602 3619.0135 5539.5077 9.4046 -91229.0909 2407.2550 0.0000 0.0000 0.0000 -77051.6499 0.0000 -77051.6499 -77051.6499 0.0000 -4253.4826 -4259.0349 329585.6008 -4253.4826 -4259.0349 PRESSURE: 3465 -4402.69 -82.3545 -59.4727 -82.3545 -4407.47 -20.8127 -59.4727 -20.8127 -3945.88 GPRESSURE: 3465 -4413.59 -82.0286 -60.4917 -78.6978 -4411.79 -18.3765 -60.8016 -21.8017 -3950.31 ENERGY: 3465 2603.6206 3619.1142 5539.4760 9.4212 -91231.5457 2408.0708 0.0000 0.0000 0.0000 -77051.8428 0.0000 -77051.8428 -77051.8428 0.0000 -4252.0135 -4258.5643 329585.6008 -4252.0135 -4258.5643 PRESSURE: 3466 -4406.13 -83.5617 -64.2377 -83.5617 -4406.99 -20.5349 -64.2377 -20.5349 -3941.33 GPRESSURE: 3466 -4418.61 -82.2562 -66.2763 -77.9041 -4410.08 -18.7772 -65.2313 -25.1032 -3944.58 ENERGY: 3466 2609.2412 3620.3228 5539.4727 9.5356 -91236.4187 2409.9987 0.0000 0.0000 0.0000 -77047.8478 0.0000 -77047.8478 -77047.8478 0.0000 -4251.4859 -4257.7577 329585.6008 -4251.4859 -4257.7577 LINE MINIMIZER BRACKET: DX 0.000781313 0.00156263 DU -0.192937 3.99505 DUDX -1198.11 651.674 4364.25 PRESSURE: 3467 -4402.43 -82.1799 -58.6088 -82.1799 -4407.94 -20.8232 -58.6088 -20.8232 -3947.03 GPRESSURE: 3467 -4412.74 -82.026 -59.4481 -78.8771 -4412.14 -18.277 -60.0037 -21.1778 -3951.35 ENERGY: 3467 2603.0159 3619.0389 5539.4852 9.4120 -91230.6675 2407.7636 0.0000 0.0000 0.0000 -77051.9519 0.0000 -77051.9519 -77051.9519 0.0000 -4252.4657 -4258.7426 329585.6008 -4252.4657 -4258.7426 LINE MINIMIZER BRACKET: DX 0.000498009 0.000283304 DU -0.301983 0.109046 DUDX -1198.11 -19.346 651.674 PRESSURE: 3468 -4402.47 -82.195 -58.6997 -82.195 -4407.91 -20.8177 -58.6997 -20.8177 -3946.93 GPRESSURE: 3468 -4412.85 -82.0239 -59.5562 -78.8574 -4412.12 -18.2836 -60.0878 -21.2346 -3951.27 ENERGY: 3468 2603.0706 3619.0445 5539.4841 9.4128 -91230.7742 2407.7937 0.0000 0.0000 0.0000 -77051.9684 0.0000 -77051.9684 -77051.9684 0.0000 -4252.4379 -4258.7469 329585.6008 -4252.4379 -4258.7469 LINE MINIMIZER BRACKET: DX 2.83304e-05 0.000254973 DU -0.0165873 0.125633 DUDX -19.346 47.7374 651.674 PRESSURE: 3469 -4402.47 -82.1935 -58.6928 -82.1935 -4407.91 -20.8153 -58.6928 -20.8153 -3946.94 GPRESSURE: 3469 -4412.84 -82.024 -59.5475 -78.8593 -4412.12 -18.2801 -60.0815 -21.2259 -3951.27 ENERGY: 3469 2603.0651 3619.0439 5539.4842 9.4127 -91230.7619 2407.7907 0.0000 0.0000 0.0000 -77051.9653 0.0000 -77051.9653 -77051.9653 0.0000 -4252.4387 -4258.7445 329585.6008 -4252.4387 -4258.7445 LINE MINIMIZER BRACKET: DX 2.83304e-06 0.000254973 DU -0.00318368 0.125633 DUDX 41.0227 47.7374 651.674 PRESSURE: 3470 -4402.47 -82.195 -58.6997 -82.195 -4407.91 -20.8177 -58.6997 -20.8177 -3946.93 GPRESSURE: 3470 -4412.85 -82.0239 -59.5562 -78.8574 -4412.12 -18.2836 -60.0878 -21.2346 -3951.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2603.0706 3619.0445 5539.4841 9.4128 -91230.7742 2407.7937 0.0000 0.0000 0.0000 -77051.9685 0.0000 -77051.9685 -77051.9685 0.0000 -4252.4379 -4258.7469 329585.6008 -4252.4379 -4258.7469 LINE MINIMIZER REDUCING GRADIENT FROM 3264.26 TO 3.26426 PRESSURE: 3471 -4406.84 -81.8751 -57.5078 -81.8751 -4410.1 -20.1372 -57.5078 -20.1372 -3944.63 GPRESSURE: 3471 -4414.01 -82.9596 -57.1315 -78.9947 -4412.43 -17.506 -57.5419 -21.1686 -3948.24 ENERGY: 3471 2603.1352 3618.8922 5539.3847 9.3214 -91232.8613 2408.6784 0.0000 0.0000 0.0000 -77053.4493 0.0000 -77053.4493 -77053.4493 0.0000 -4253.8585 -4258.2288 329585.6008 -4253.8585 -4258.2288 PRESSURE: 3472 -4412.22 -81.6068 -56.3473 -81.6068 -4413.26 -19.3774 -56.3473 -19.3774 -3943.17 GPRESSURE: 3472 -4415.4 -83.9384 -54.7565 -79.1752 -4412.86 -16.6945 -55.0463 -21.0644 -3945.26 ENERGY: 3472 2604.3893 3619.1181 5539.3006 9.2471 -91234.9798 2409.6645 0.0000 0.0000 0.0000 -77053.2602 0.0000 -77053.2602 -77053.2602 0.0000 -4256.2187 -4257.8376 329585.6008 -4256.2187 -4257.8376 LINE MINIMIZER BRACKET: DX 0.000743385 0.000743385 DU -1.48081 0.189126 DUDX -3264.26 -979.486 1306.44 PRESSURE: 3473 -4408.88 -81.7644 -57.0577 -81.7644 -4411.25 -19.825 -57.0577 -19.825 -3943.95 GPRESSURE: 3473 -4414.56 -83.3432 -56.1961 -79.0622 -4412.6 -17.1677 -56.5572 -21.1106 -3947.05 ENERGY: 3473 2603.4906 3618.9366 5539.3495 9.2899 -91233.7084 2409.0577 0.0000 0.0000 0.0000 -77053.5841 0.0000 -77053.5841 -77053.5841 0.0000 -4254.6944 -4258.0697 329585.6008 -4254.6944 -4258.0697 LINE MINIMIZER BRACKET: DX 0.000295055 0.00044833 DU -0.134804 0.323929 DUDX -979.486 -72.3579 1306.44 PRESSURE: 3474 -4409.21 -81.7586 -56.9915 -81.7586 -4411.42 -19.793 -56.9915 -19.793 -3943.86 GPRESSURE: 3474 -4414.66 -83.4121 -56.0564 -79.0846 -4412.61 -17.1319 -56.4105 -21.1181 -3946.87 ENERGY: 3474 2603.5610 3618.9486 5539.3444 9.2853 -91233.8362 2409.1167 0.0000 0.0000 0.0000 -77053.5802 0.0000 -77053.5802 -77053.5802 0.0000 -4254.8329 -4258.0461 329585.6008 -4254.8329 -4258.0461 LINE MINIMIZER BRACKET: DX 0.000295055 4.4833e-05 DU -0.134804 0.00387169 DUDX -979.486 -72.3579 65.5347 PRESSURE: 3475 -4408.97 -81.7613 -57.0357 -81.7613 -4411.3 -19.8211 -57.0357 -19.8211 -3943.93 GPRESSURE: 3475 -4414.6 -83.3574 -56.1574 -79.0655 -4412.61 -17.1631 -56.517 -21.116 -3947 ENERGY: 3475 2603.5063 3618.9392 5539.3483 9.2888 -91233.7440 2409.0711 0.0000 0.0000 0.0000 -77053.5902 0.0000 -77053.5902 -77053.5902 0.0000 -4254.7333 -4258.0720 329585.6008 -4254.7333 -4258.0720 LINE MINIMIZER BRACKET: DX 1.02196e-05 3.46134e-05 DU -0.00612624 0.00999793 DUDX -72.3579 -40.9699 65.5347 PRESSURE: 3476 -4409 -81.7579 -57.0321 -81.7579 -4411.31 -19.8195 -57.0321 -19.8195 -3943.92 GPRESSURE: 3476 -4414.61 -83.3599 -56.1488 -79.064 -4412.61 -17.1612 -56.5071 -21.1172 -3946.99 ENERGY: 3476 2603.5116 3618.9401 5539.3479 9.2885 -91233.7538 2409.0756 0.0000 0.0000 0.0000 -77053.5900 0.0000 -77053.5900 -77053.5900 0.0000 -4254.7439 -4258.0701 329585.6008 -4254.7439 -4258.0701 LINE MINIMIZER BRACKET: DX 1.02196e-05 3.46134e-06 DU -0.00612624 0.000184943 DUDX -72.3579 -40.9699 -30.3326 PRESSURE: 3477 -4408.97 -81.7613 -57.0357 -81.7613 -4411.3 -19.8211 -57.0357 -19.8211 -3943.93 GPRESSURE: 3477 -4414.6 -83.3574 -56.1573 -79.0655 -4412.61 -17.1631 -56.517 -21.116 -3947 ENERGY: 3477 2603.5063 3618.9392 5539.3483 9.2888 -91233.7440 2409.0711 0.0000 0.0000 0.0000 -77053.5902 0.0000 -77053.5902 -77053.5902 0.0000 -4254.7333 -4258.0720 329585.6008 -4254.7333 -4258.0720 LINE MINIMIZER REDUCING GRADIENT FROM 3010.95 TO 3.01095 PRESSURE: 3478 -4410.2 -80.7969 -58.0439 -80.7969 -4411.74 -19.8889 -58.0439 -19.8889 -3948.42 GPRESSURE: 3478 -4413.17 -82.9425 -56.4778 -78.891 -4411.2 -16.9839 -56.8027 -20.9959 -3949.28 ENERGY: 3478 2602.8940 3618.9675 5539.2942 9.2448 -91234.3319 2409.4588 0.0000 0.0000 0.0000 -77054.4727 0.0000 -77054.4727 -77054.4727 0.0000 -4256.7828 -4257.8835 329585.6008 -4256.7828 -4257.8835 PRESSURE: 3479 -4411.8 -79.7975 -59.0171 -79.7975 -4412.43 -19.954 -59.0171 -19.954 -3953.24 GPRESSURE: 3479 -4411.95 -82.4883 -56.7658 -78.6723 -4409.85 -16.8131 -57.0583 -20.8833 -3951.7 ENERGY: 3479 2602.6052 3619.0970 5539.2458 9.2073 -91235.0116 2409.8679 0.0000 0.0000 0.0000 -77054.9884 0.0000 -77054.9884 -77054.9884 0.0000 -4259.1553 -4257.8363 329585.6008 -4259.1553 -4257.8363 PRESSURE: 3480 -4415.53 -77.7805 -61.0376 -77.7805 -4414.48 -20.0039 -61.0376 -20.0039 -3963.41 GPRESSURE: 3480 -4409.51 -81.559 -57.427 -78.212 -4407.24 -16.4245 -57.6542 -20.613 -3956.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2602.9985 3619.6599 5539.1659 9.1521 -91236.3099 2410.7508 0.0000 0.0000 0.0000 -77054.5826 0.0000 -77054.5826 -77054.5826 0.0000 -4264.4758 -4257.7634 329585.6008 -4264.4758 -4257.7634 LINE MINIMIZER BRACKET: DX 0.00038617 0.00077234 DU -0.515714 0.405814 DUDX -1826.41 -640.919 1732.61 PRESSURE: 3481 -4412.73 -79.2457 -59.5591 -79.2457 -4412.92 -19.9619 -59.5591 -19.9619 -3955.88 GPRESSURE: 3481 -4411.25 -82.2361 -56.932 -78.5482 -4409.14 -16.6959 -57.2091 -20.7997 -3952.96 ENERGY: 3481 2602.5842 3619.2113 5539.2216 9.1895 -91235.3503 2410.1019 0.0000 0.0000 0.0000 -77055.0418 0.0000 -77055.0418 -77055.0418 0.0000 -4260.5100 -4257.7821 329585.6008 -4260.5100 -4257.7821 LINE MINIMIZER BRACKET: DX 0.000212203 0.000560137 DU -0.0534018 0.459216 DUDX -640.919 10.719 1732.61 PRESSURE: 3482 -4412.62 -79.3134 -59.4934 -79.3134 -4412.85 -19.9707 -59.4934 -19.9707 -3955.6 GPRESSURE: 3482 -4411.31 -82.2739 -56.9041 -78.5723 -4409.19 -16.7161 -57.1821 -20.8178 -3952.82 ENERGY: 3482 2602.5819 3619.1985 5539.2239 9.1912 -91235.3062 2410.0782 0.0000 0.0000 0.0000 -77055.0324 0.0000 -77055.0324 -77055.0324 0.0000 -4260.3596 -4257.7755 329585.6008 -4260.3596 -4257.7755 LINE MINIMIZER BRACKET: DX 2.12203e-05 0.000560137 DU -0.00935238 0.459216 DUDX -54.4631 10.719 1732.61 PRESSURE: 3483 -4412.72 -79.2491 -59.5545 -79.2491 -4412.91 -19.963 -59.5545 -19.963 -3955.86 GPRESSURE: 3483 -4411.26 -82.2366 -56.931 -78.5471 -4409.14 -16.6981 -57.2085 -20.8017 -3952.95 ENERGY: 3483 2602.5839 3619.2100 5539.2218 9.1897 -91235.3451 2410.0995 0.0000 0.0000 0.0000 -77055.0401 0.0000 -77055.0401 -77055.0401 0.0000 -4260.4939 -4257.7804 329585.6008 -4260.4939 -4257.7804 LINE MINIMIZER BRACKET: DX 2.12203e-06 0.000560137 DU -0.00166619 0.459216 DUDX 4.21192 10.719 1732.61 PRESSURE: 3484 -4412.73 -79.2457 -59.5591 -79.2457 -4412.92 -19.9619 -59.5591 -19.9619 -3955.88 GPRESSURE: 3484 -4411.25 -82.2361 -56.932 -78.5482 -4409.14 -16.6959 -57.2091 -20.7997 -3952.96 ENERGY: 3484 2602.5842 3619.2113 5539.2216 9.1895 -91235.3503 2410.1019 0.0000 0.0000 0.0000 -77055.0418 0.0000 -77055.0418 -77055.0418 0.0000 -4260.5100 -4257.7821 329585.6008 -4260.5100 -4257.7821 LINE MINIMIZER REDUCING GRADIENT FROM 2800 TO 2.8 PRESSURE: 3485 -4414.76 -80.2171 -59.3767 -80.2171 -4415.19 -19.8639 -59.3767 -19.8639 -3954.98 GPRESSURE: 3485 -4411.52 -82.5751 -56.8813 -79.5254 -4410.34 -16.6323 -56.836 -20.5857 -3951.27 ENERGY: 3485 2602.3270 3618.9452 5539.1712 9.1624 -91236.0915 2410.5011 0.0000 0.0000 0.0000 -77055.9845 0.0000 -77055.9845 -77055.9845 0.0000 -4261.6420 -4257.7100 329585.6008 -4261.6420 -4257.7100 PRESSURE: 3486 -4416.94 -81.1467 -59.1993 -81.1467 -4417.66 -19.7002 -59.1993 -19.7002 -3954.18 GPRESSURE: 3486 -4411.77 -82.8683 -56.8378 -80.4636 -4411.57 -16.5111 -56.4712 -20.3141 -3949.52 ENERGY: 3486 2602.3273 3618.7681 5539.1260 9.1415 -91236.7967 2410.9185 0.0000 0.0000 0.0000 -77056.5154 0.0000 -77056.5154 -77056.5154 0.0000 -4262.9286 -4257.6208 329585.6008 -4262.9286 -4257.6208 PRESSURE: 3487 -4421.87 -83.0154 -58.8901 -83.0154 -4423.08 -19.4767 -58.8901 -19.4767 -3953.05 GPRESSURE: 3487 -4412.34 -83.4607 -56.8076 -82.3309 -4413.94 -16.3951 -55.8017 -19.9029 -3945.99 ENERGY: 3487 2603.1005 3618.6802 5539.0508 9.1185 -91238.1277 2411.8076 0.0000 0.0000 0.0000 -77056.3702 0.0000 -77056.3702 -77056.3702 0.0000 -4265.9991 -4257.4247 329585.6008 -4265.9991 -4257.4247 LINE MINIMIZER BRACKET: DX 0.000388675 0.000777351 DU -0.530923 0.145271 DUDX -1835.56 -871.126 1059.26 PRESSURE: 3488 -4418.89 -81.9213 -59.0553 -81.9213 -4419.74 -19.6016 -59.0553 -19.6016 -3953.58 GPRESSURE: 3488 -4412 -83.1174 -56.8063 -81.2385 -4412.49 -16.4519 -56.1764 -20.1373 -3948.02 ENERGY: 3488 2602.5208 3618.6888 5539.0926 9.1290 -91237.3230 2411.2757 0.0000 0.0000 0.0000 -77056.6160 0.0000 -77056.6160 -77056.6160 0.0000 -4264.0717 -4257.5025 329585.6008 -4264.0717 -4257.5025 LINE MINIMIZER BRACKET: DX 0.000320022 0.000457328 DU -0.10057 0.245841 DUDX -871.126 -76.728 1059.26 PRESSURE: 3489 -4419.16 -82.0302 -59.0352 -82.0302 -4420.06 -19.5958 -59.0352 -19.5958 -3953.52 GPRESSURE: 3489 -4412.02 -83.1506 -56.8025 -81.347 -4412.63 -16.4516 -56.1341 -20.1208 -3947.81 ENERGY: 3489 2602.5627 3618.6824 5539.0881 9.1276 -91237.3991 2411.3277 0.0000 0.0000 0.0000 -77056.6105 0.0000 -77056.6105 -77056.6105 0.0000 -4264.2471 -4257.4879 329585.6008 -4264.2471 -4257.4879 LINE MINIMIZER BRACKET: DX 0.000320022 4.57328e-05 DU -0.10057 0.00552979 DUDX -871.126 -76.728 36.9351 PRESSURE: 3490 -4418.93 -81.9354 -59.058 -81.9354 -4419.8 -19.599 -59.058 -19.599 -3953.56 GPRESSURE: 3490 -4412 -83.1169 -56.8128 -81.2524 -4412.51 -16.4507 -56.1745 -20.1326 -3947.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2602.5287 3618.6875 5539.0917 9.1288 -91237.3329 2411.2858 0.0000 0.0000 0.0000 -77056.6105 0.0000 -77056.6105 -77056.6105 0.0000 -4264.0999 -4257.4940 329585.6008 -4264.0999 -4257.4940 LINE MINIMIZER BRACKET: DX 0.000320022 8.87709e-06 DU -0.10057 0.00552026 DUDX -871.126 -76.728 -54.6325 PRESSURE: 3491 -4418.89 -81.9213 -59.0553 -81.9213 -4419.74 -19.6016 -59.0553 -19.6016 -3953.58 GPRESSURE: 3491 -4412 -83.1174 -56.8063 -81.2385 -4412.49 -16.4519 -56.1764 -20.1373 -3948.02 ENERGY: 3491 2602.5208 3618.6888 5539.0926 9.1290 -91237.3230 2411.2757 0.0000 0.0000 0.0000 -77056.6160 0.0000 -77056.6160 -77056.6160 0.0000 -4264.0717 -4257.5025 329585.6008 -4264.0717 -4257.5025 LINE MINIMIZER REDUCING GRADIENT FROM 2772.15 TO 2.77215 PRESSURE: 3492 -4420.32 -80.451 -59.3081 -80.451 -4420.93 -19.3843 -59.3081 -19.3843 -3957.14 GPRESSURE: 3492 -4412.67 -80.8887 -58.0806 -78.9915 -4413.87 -16.8679 -57.0475 -20.1466 -3951.77 ENERGY: 3492 2602.5914 3618.4534 5539.0405 9.1250 -91238.4799 2411.7447 0.0000 0.0000 0.0000 -77057.5248 0.0000 -77057.5248 -77057.5248 0.0000 -4266.1317 -4259.4371 329585.6008 -4266.1317 -4259.4371 PRESSURE: 3493 -4421.97 -79.0333 -59.5208 -79.0333 -4422.27 -19.1869 -59.5208 -19.1869 -3960.82 GPRESSURE: 3493 -4413.38 -78.7115 -59.3158 -76.7975 -4415.24 -17.3123 -57.8778 -20.1826 -3955.49 ENERGY: 3493 2602.9018 3618.3043 5538.9924 9.1250 -91239.6158 2412.2310 0.0000 0.0000 0.0000 -77058.0613 0.0000 -77058.0613 -77058.0613 0.0000 -4268.3546 -4261.3689 329585.6008 -4268.3546 -4261.3689 PRESSURE: 3494 -4425.71 -76.1475 -59.9404 -76.1475 -4425.61 -18.7134 -59.9404 -18.7134 -3968.83 GPRESSURE: 3494 -4414.79 -74.3205 -61.7887 -72.3691 -4418.08 -18.1512 -59.5438 -20.2046 -3963.07 ENERGY: 3494 2604.2436 3618.2653 5538.9081 9.1368 -91241.9052 2413.2555 0.0000 0.0000 0.0000 -77058.0959 0.0000 -77058.0959 -77058.0959 0.0000 -4273.3830 -4265.3162 329585.6008 -4273.3830 -4265.3162 PRESSURE: 3495 -4435.53 -70.276 -60.8861 -70.276 -4434.59 -17.6823 -60.8861 -17.6823 -3987.13 GPRESSURE: 3495 -4418.04 -65.4714 -66.8669 -63.4426 -4423.99 -19.8546 -63.004 -20.283 -3978.54 ENERGY: 3495 2609.8198 3619.2244 5538.7866 9.2081 -91246.5368 2415.5156 0.0000 0.0000 0.0000 -77053.9822 0.0000 -77053.9822 -77053.9822 0.0000 -4285.7498 -4273.5235 329585.6008 -4285.7498 -4273.5235 LINE MINIMIZER BRACKET: DX 0.000776585 0.00155317 DU -0.0346572 4.11372 DUDX -971.788 832.621 4459.07 PRESSURE: 3496 -4423.81 -77.5155 -59.755 -77.5155 -4423.96 -18.9483 -59.755 -18.9483 -3964.92 GPRESSURE: 3496 -4414.08 -76.4033 -60.6251 -74.4676 -4416.75 -17.7584 -58.7647 -20.2011 -3959.45 ENERGY: 3496 2603.4869 3618.2407 5538.9461 9.1292 -91240.8148 2412.7606 0.0000 0.0000 0.0000 -77058.2511 0.0000 -77058.2511 -77058.2511 0.0000 -4270.8986 -4263.4272 329585.6008 -4270.8986 -4263.4272 LINE MINIMIZER BRACKET: DX 0.000408046 0.000368539 DU -0.189871 0.155214 DUDX -971.788 -24.2875 832.621 PRESSURE: 3497 -4423.99 -77.3834 -59.7733 -77.3834 -4424.11 -18.9376 -59.7733 -18.9376 -3965.29 GPRESSURE: 3497 -4414.15 -76.2001 -60.7421 -74.263 -4416.87 -17.8095 -58.8419 -20.2136 -3959.79 ENERGY: 3497 2603.5528 3618.2397 5538.9422 9.1298 -91240.9133 2412.8094 0.0000 0.0000 0.0000 -77058.2394 0.0000 -77058.2394 -77058.2394 0.0000 -4271.1272 -4263.6028 329585.6008 -4271.1272 -4263.6028 LINE MINIMIZER BRACKET: DX 0.000408046 3.68539e-05 DU -0.189871 0.0117093 DUDX -971.788 -24.2875 61.3439 PRESSURE: 3498 -4423.83 -77.5004 -59.7547 -77.5004 -4423.98 -18.9501 -59.7547 -18.9501 -3964.96 GPRESSURE: 3498 -4414.09 -76.3812 -60.6347 -74.4451 -4416.76 -17.7662 -58.7703 -20.2051 -3959.48 ENERGY: 3498 2603.4934 3618.2406 5538.9457 9.1293 -91240.8257 2412.7655 0.0000 0.0000 0.0000 -77058.2512 0.0000 -77058.2512 -77058.2512 0.0000 -4270.9227 -4263.4460 329585.6008 -4270.9227 -4263.4460 LINE MINIMIZER BRACKET: DX 3.68539e-06 3.31685e-05 DU -7.10271e-05 0.0117803 DUDX -24.2875 -15.7267 61.3439 PRESSURE: 3499 -4423.85 -77.4904 -59.757 -77.4904 -4423.99 -18.9498 -59.757 -18.9498 -3965 GPRESSURE: 3499 -4414.1 -76.3647 -60.6457 -74.4287 -4416.78 -17.7717 -58.778 -20.207 -3959.52 ENERGY: 3499 2603.4993 3618.2405 5538.9454 9.1293 -91240.8374 2412.7699 0.0000 0.0000 0.0000 -77058.2531 0.0000 -77058.2531 -77058.2531 0.0000 -4270.9465 -4263.4652 329585.6008 -4270.9465 -4263.4652 LINE MINIMIZER BRACKET: DX 3.31685e-06 2.98517e-05 DU -0.0018669 0.0136472 DUDX -15.7267 -8.01418 61.3439 PRESSURE: 3500 -4423.86 -77.4822 -59.7554 -77.4822 -4424.01 -18.9493 -59.7554 -18.9493 -3965.03 GPRESSURE: 3500 -4414.1 -76.3508 -60.6521 -74.4147 -4416.79 -17.7762 -58.7812 -20.2081 -3959.55 TIMING: 3500 CPU: 36.0301, 0.0102323/step Wall: 36.0301, 0.0102323/step, 0.00142115 hours remaining, 3718.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 2603.5046 3618.2404 5538.9451 9.1294 -91240.8477 2412.7738 0.0000 0.0000 0.0000 -77058.2545 0.0000 -77058.2545 -77058.2545 0.0000 -4270.9677 -4263.4820 329585.6008 -4270.9677 -4263.4820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 LINE MINIMIZER BRACKET: DX 2.98517e-06 2.68665e-05 DU -0.00144239 0.0150896 DUDX -8.01418 -1.08621 61.3439 LINE MINIMIZER REDUCING GRADIENT FROM 2753.84 TO 2.75384 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 -4420.93 -79.2498 -59.1977 -79.2498 -4419.78 -16.2621 -59.1977 -16.2621 -3963.88 GPRESSURE: 3501 -4412.09 -78.0936 -60.3266 -76.4004 -4414.43 -16.1461 -58.7661 -18.3011 -3959.58 ENERGY: 3501 2603.7614 3618.4003 5538.8424 9.1534 -91243.0038 2413.2314 0.0000 0.0000 0.0000 -77059.6149 0.0000 -77059.6149 -77059.6149 0.0000 -4268.1981 -4262.0318 329585.6008 -4268.1981 -4262.0318 PRESSURE: 3502 -4418.8 -81.0226 -58.675 -81.0226 -4416.5 -13.5222 -58.675 -13.5222 -3963.52 GPRESSURE: 3502 -4410.23 -79.8407 -60.0538 -78.3919 -4412.32 -14.5075 -58.805 -16.3871 -3959.73 ENERGY: 3502 2604.9377 3618.8930 5538.7570 9.1934 -91245.2380 2413.7596 0.0000 0.0000 0.0000 -77059.6971 0.0000 -77059.6971 -77059.6971 0.0000 -4266.2756 -4260.7591 329585.6008 -4266.2756 -4260.7591 PRESSURE: 3503 -4417.09 -84.5216 -57.6483 -84.5216 -4412.19 -7.88363 -57.6483 -7.88363 -3964.91 GPRESSURE: 3503 -4407.15 -83.3177 -59.5925 -82.3538 -4408.18 -11.2075 -58.9643 -12.5312 -3960.16 ENERGY: 3503 2610.0517 3620.8778 5538.6385 9.3213 -91249.7390 2415.0317 0.0000 0.0000 0.0000 -77055.8181 0.0000 -77055.8181 -77055.8181 0.0000 -4264.7322 -4258.4953 329585.6008 -4264.7322 -4258.4953 LINE MINIMIZER BRACKET: DX 0.000754614 0.00150923 DU -0.0822325 3.87905 DUDX -969.052 817.385 4401.04 PRESSURE: 3504 -4419.64 -80.225 -58.9059 -80.225 -4417.82 -14.7351 -58.9059 -14.7351 -3963.62 GPRESSURE: 3504 -4411.02 -79.0542 -60.1739 -77.4971 -4413.21 -15.2313 -58.7832 -17.2305 -3959.68 ENERGY: 3504 2604.3054 3618.6346 5538.7925 9.1738 -91244.2499 2413.5178 0.0000 0.0000 0.0000 -77059.8257 0.0000 -77059.8257 -77059.8257 0.0000 -4267.0280 -4261.3072 329585.6008 -4267.0280 -4261.3072 LINE MINIMIZER BRACKET: DX 0.000421692 0.000332922 DU -0.210852 0.128619 DUDX -969.052 28.9724 817.385 PRESSURE: 3505 -4419.78 -80.1257 -58.9212 -80.1257 -4418.01 -14.8849 -58.9212 -14.8849 -3963.65 GPRESSURE: 3505 -4411.15 -78.9573 -60.1752 -77.3847 -4413.34 -15.3202 -58.767 -17.3337 -3959.69 ENERGY: 3505 2604.2381 3618.6065 5538.7973 9.1715 -91244.1360 2413.4881 0.0000 0.0000 0.0000 -77059.8345 0.0000 -77059.8345 -77059.8345 0.0000 -4267.1469 -4261.3915 329585.6008 -4267.1469 -4261.3915 LINE MINIMIZER BRACKET: DX 0.000379522 4.21692e-05 DU -0.21958 0.00872778 DUDX -969.052 -70.8139 28.9724 PRESSURE: 3506 -4419.76 -80.1375 -58.9199 -80.1375 -4417.98 -14.8667 -58.9199 -14.8667 -3963.65 GPRESSURE: 3506 -4411.13 -78.9688 -60.1756 -77.3981 -4413.32 -15.3096 -58.7698 -17.3212 -3959.69 ENERGY: 3506 2604.2465 3618.6100 5538.7967 9.1718 -91244.1502 2413.4919 0.0000 0.0000 0.0000 -77059.8333 0.0000 -77059.8333 -77059.8333 0.0000 -4267.1313 -4261.3803 329585.6008 -4267.1313 -4261.3803 LINE MINIMIZER BRACKET: DX 0.000379522 5.37496e-06 DU -0.21958 0.00117559 DUDX -969.052 -70.8139 -58.0912 PRESSURE: 3507 -4419.78 -80.1257 -58.9212 -80.1257 -4418.01 -14.8849 -58.9212 -14.8849 -3963.65 GPRESSURE: 3507 -4411.15 -78.9573 -60.1752 -77.3847 -4413.34 -15.3202 -58.767 -17.3337 -3959.69 ENERGY: 3507 2604.2381 3618.6065 5538.7973 9.1715 -91244.1360 2413.4881 0.0000 0.0000 0.0000 -77059.8345 0.0000 -77059.8345 -77059.8345 0.0000 -4267.1469 -4261.3915 329585.6008 -4267.1469 -4261.3915 LINE MINIMIZER REDUCING GRADIENT FROM 2475.76 TO 2.47576 PRESSURE: 3508 -4413.57 -77.5144 -58.9122 -77.5144 -4413.2 -15.7996 -58.9122 -15.7996 -3955.05 GPRESSURE: 3508 -4410.22 -77.5248 -59.0737 -76.5743 -4412.34 -15.624 -58.3183 -17.1426 -3953.05 ENERGY: 3508 2603.5565 3618.7004 5538.7361 9.1890 -91245.3747 2413.9740 0.0000 0.0000 0.0000 -77061.2187 0.0000 -77061.2187 -77061.2187 0.0000 -4260.6073 -4258.5375 329585.6008 -4260.6073 -4258.5375 PRESSURE: 3509 -4408.1 -74.8782 -58.985 -74.8782 -4409.06 -16.6467 -58.985 -16.6467 -3947.1 GPRESSURE: 3509 -4409.47 -76.0729 -58.0892 -75.7465 -4411.37 -15.9153 -57.9831 -16.9311 -3946.5 ENERGY: 3509 2603.6801 3619.0807 5538.6886 9.2215 -91246.6345 2414.5214 0.0000 0.0000 0.0000 -77061.4422 0.0000 -77061.4422 -77061.4422 0.0000 -4254.7551 -4255.7790 329585.6008 -4254.7551 -4255.7790 PRESSURE: 3510 -4399.06 -69.6237 -58.9217 -69.6237 -4402.89 -18.2028 -58.9217 -18.2028 -3933 GPRESSURE: 3510 -4408.19 -73.2362 -55.9988 -74.1363 -4409.64 -16.5181 -57.192 -16.523 -3933.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2606.3456 3620.7010 5538.6350 9.3314 -91249.1075 2415.8038 0.0000 0.0000 0.0000 -77058.2908 0.0000 -77058.2908 -77058.2908 0.0000 -4244.9831 -4250.4203 329585.6008 -4244.9831 -4250.4203 LINE MINIMIZER BRACKET: DX 0.000790571 0.00158114 DU -0.223484 3.15144 DUDX -994.975 487.206 3460.33 PRESSURE: 3511 -4409.79 -75.706 -58.9943 -75.706 -4410.29 -16.3943 -58.9943 -16.3943 -3949.55 GPRESSURE: 3511 -4409.73 -76.5237 -58.429 -76.0015 -4411.66 -15.8314 -58.119 -17.0105 -3948.57 ENERGY: 3511 2603.5539 3618.9294 5538.7022 9.2096 -91246.2434 2414.3415 0.0000 0.0000 0.0000 -77061.5069 0.0000 -77061.5069 -77061.5069 0.0000 -4256.5439 -4256.6527 329585.6008 -4256.5439 -4256.6527 LINE MINIMIZER BRACKET: DX 0.000540425 0.000250146 DU -0.288124 0.0646397 DUDX -994.975 17.9797 487.206 PRESSURE: 3512 -4410.17 -75.902 -58.9838 -75.902 -4410.57 -16.3378 -58.9838 -16.3378 -3950.09 GPRESSURE: 3512 -4409.79 -76.6388 -58.4913 -76.0741 -4411.73 -15.8124 -58.1358 -17.0253 -3949.02 ENERGY: 3512 2603.5372 3618.9004 5538.7053 9.2072 -91246.1636 2414.3034 0.0000 0.0000 0.0000 -77061.5100 0.0000 -77061.5100 -77061.5100 0.0000 -4256.9447 -4256.8482 329585.6008 -4256.9447 -4256.8482 LINE MINIMIZER BRACKET: DX 0.000486383 5.40425e-05 DU -0.291252 0.00312846 DUDX -994.975 -83.3648 17.9797 PRESSURE: 3513 -4410.06 -75.8451 -58.9862 -75.8451 -4410.49 -16.3528 -58.9862 -16.3528 -3949.93 GPRESSURE: 3513 -4409.77 -76.6064 -58.472 -76.0535 -4411.72 -15.8163 -58.1299 -17.0191 -3948.88 ENERGY: 3513 2603.5417 3618.9088 5538.7043 9.2079 -91246.1889 2414.3146 0.0000 0.0000 0.0000 -77061.5114 0.0000 -77061.5114 -77061.5114 0.0000 -4256.8282 -4256.7923 329585.6008 -4256.8282 -4256.7923 LINE MINIMIZER BRACKET: DX 1.59474e-05 3.80952e-05 DU -0.0014186 0.00454707 DUDX -83.3648 -53.4712 17.9797 PRESSURE: 3514 -4410.02 -75.8247 -58.99 -75.8247 -4410.46 -16.3577 -58.99 -16.3577 -3949.87 GPRESSURE: 3514 -4409.77 -76.5949 -58.468 -76.0465 -4411.71 -15.8169 -58.1309 -17.0164 -3948.83 ENERGY: 3514 2603.5435 3618.9120 5538.7040 9.2082 -91246.1979 2414.3188 0.0000 0.0000 0.0000 -77061.5114 0.0000 -77061.5114 -77061.5114 0.0000 -4256.7847 -4256.7714 329585.6008 -4256.7847 -4256.7714 LINE MINIMIZER BRACKET: DX 5.893e-06 3.22022e-05 DU -2.46438e-05 0.00457171 DUDX -53.4712 -42.4202 17.9797 PRESSURE: 3515 -4409.99 -75.8089 -58.994 -75.8089 -4410.44 -16.3631 -58.994 -16.3631 -3949.83 GPRESSURE: 3515 -4409.76 -76.5849 -58.4671 -76.0392 -4411.7 -15.82 -58.1331 -17.0168 -3948.8 ENERGY: 3515 2603.5446 3618.9140 5538.7038 9.2083 -91246.1996 2414.3214 0.0000 0.0000 0.0000 -77061.5076 0.0000 -77061.5076 -77061.5076 0.0000 -4256.7530 -4256.7538 329585.6008 -4256.7530 -4256.7538 LINE MINIMIZER BRACKET: DX 5.893e-06 3.70418e-06 DU -2.46438e-05 0.00389239 DUDX -53.4712 -42.4202 -35.4786 PRESSURE: 3516 -4410.02 -75.8247 -58.99 -75.8247 -4410.46 -16.3577 -58.99 -16.3577 -3949.87 GPRESSURE: 3516 -4409.77 -76.5949 -58.468 -76.0465 -4411.71 -15.8169 -58.1309 -17.0164 -3948.83 ENERGY: 3516 2603.5435 3618.9120 5538.7040 9.2082 -91246.1979 2414.3188 0.0000 0.0000 0.0000 -77061.5115 0.0000 -77061.5115 -77061.5115 0.0000 -4256.7847 -4256.7714 329585.6008 -4256.7847 -4256.7714 LINE MINIMIZER REDUCING GRADIENT FROM 2936.15 TO 2.93615 PRESSURE: 3517 -4401.63 -73.6733 -59.6902 -73.6733 -4400.86 -17.3466 -59.6902 -17.3466 -3950.84 GPRESSURE: 3517 -4407.25 -74.4731 -58.3264 -74.5603 -4406.05 -16.7577 -58.1616 -16.9085 -3950.7 ENERGY: 3517 2602.8447 3619.2142 5538.6168 9.2288 -91247.6235 2414.8302 0.0000 0.0000 0.0000 -77062.8887 0.0000 -77062.8887 -77062.8887 0.0000 -4251.1100 -4254.6659 329585.6008 -4251.1100 -4254.6659 PRESSURE: 3518 -4394.1 -71.5796 -60.4048 -71.5796 -4391.96 -18.2367 -60.4048 -18.2367 -3952.56 GPRESSURE: 3518 -4404.93 -72.4238 -58.2186 -73.1426 -4400.36 -17.6524 -58.2345 -16.7524 -3952.63 ENERGY: 3518 2603.1416 3619.8544 5538.5471 9.2707 -91249.0343 2415.4142 0.0000 0.0000 0.0000 -77062.8064 0.0000 -77062.8064 -77062.8064 0.0000 -4246.2069 -4252.6377 329585.6008 -4246.2069 -4252.6377 LINE MINIMIZER BRACKET: DX 0.000708376 0.000708376 DU -1.37727 0.0823747 DUDX -2936.15 -916.406 1105.61 PRESSURE: 3519 -4398.18 -72.7484 -60.0429 -72.7484 -4396.79 -17.7755 -60.0429 -17.7755 -3951.46 GPRESSURE: 3519 -4406.19 -73.5671 -58.3131 -73.9319 -4403.49 -17.1836 -58.226 -16.8655 -3951.5 ENERGY: 3519 2602.8535 3619.4565 5538.5837 9.2448 -91248.2248 2415.0803 0.0000 0.0000 0.0000 -77063.0060 0.0000 -77063.0060 -77063.0060 0.0000 -4248.8083 -4253.7269 329585.6008 -4248.8083 -4253.7269 LINE MINIMIZER BRACKET: DX 0.000314305 0.000394072 DU -0.11723 0.199605 DUDX -916.406 -19.7513 1105.61 PRESSURE: 3520 -4397.74 -72.6254 -60.0848 -72.6254 -4396.3 -17.8304 -60.0848 -17.8304 -3951.56 GPRESSURE: 3520 -4406.04 -73.4466 -58.3094 -73.847 -4403.18 -17.238 -58.2322 -16.863 -3951.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2602.8685 3619.4916 5538.5798 9.2470 -91248.3016 2415.1127 0.0000 0.0000 0.0000 -77063.0020 0.0000 -77063.0020 -77063.0020 0.0000 -4248.5323 -4253.6122 329585.6008 -4248.5323 -4253.6122 LINE MINIMIZER BRACKET: DX 0.000314305 3.94072e-05 DU -0.11723 0.00394471 DUDX -916.406 -19.7513 92.7288 PRESSURE: 3521 -4398.13 -72.7383 -60.0466 -72.7383 -4396.74 -17.7812 -60.0466 -17.7812 -3951.47 GPRESSURE: 3521 -4406.17 -73.5573 -58.3121 -73.9258 -4403.46 -17.1891 -58.2261 -16.8656 -3951.51 ENERGY: 3521 2602.8549 3619.4600 5538.5833 9.2450 -91248.2324 2415.0836 0.0000 0.0000 0.0000 -77063.0056 0.0000 -77063.0056 -77063.0056 0.0000 -4248.7804 -4253.7150 329585.6008 -4248.7804 -4253.7150 LINE MINIMIZER BRACKET: DX 0.000314305 3.94072e-06 DU -0.11723 0.000324217 DUDX -916.406 -19.7513 -8.50961 PRESSURE: 3522 -4398.18 -72.7484 -60.0429 -72.7484 -4396.79 -17.7755 -60.0429 -17.7755 -3951.46 GPRESSURE: 3522 -4406.19 -73.5671 -58.3131 -73.9319 -4403.49 -17.1836 -58.226 -16.8655 -3951.5 ENERGY: 3522 2602.8535 3619.4565 5538.5837 9.2448 -91248.2248 2415.0803 0.0000 0.0000 0.0000 -77063.0059 0.0000 -77063.0059 -77063.0059 0.0000 -4248.8083 -4253.7269 329585.6008 -4248.8083 -4253.7269 LINE MINIMIZER REDUCING GRADIENT FROM 2805.94 TO 2.80594 PRESSURE: 3523 -4398.43 -74.5671 -59.4718 -74.5671 -4397.68 -17.5598 -59.4718 -17.5598 -3948.62 GPRESSURE: 3523 -4406.87 -74.8499 -57.9808 -75.7555 -4405 -17.2991 -57.7642 -16.6568 -3949.17 ENERGY: 3523 2602.8242 3619.4539 5538.5596 9.2392 -91249.1453 2415.2416 0.0000 0.0000 0.0000 -77063.8267 0.0000 -77063.8267 -77063.8267 0.0000 -4248.2413 -4253.6804 329585.6008 -4248.2413 -4253.6804 PRESSURE: 3524 -4398.82 -76.347 -58.9273 -76.347 -4398.8 -17.4162 -58.9273 -17.4162 -3946 GPRESSURE: 3524 -4407.54 -76.0964 -57.6826 -77.5414 -4406.57 -17.4979 -57.3368 -16.5362 -3946.89 ENERGY: 3524 2603.0367 3619.5270 5538.5392 9.2369 -91250.0721 2415.4212 0.0000 0.0000 0.0000 -77064.3112 0.0000 -77064.3112 -77064.3112 0.0000 -4247.8709 -4253.6641 329585.6008 -4247.8709 -4253.6641 PRESSURE: 3525 -4400.25 -79.8661 -57.7934 -79.8661 -4401.63 -16.993 -57.7934 -16.993 -3941.34 GPRESSURE: 3525 -4409.02 -78.5651 -57.062 -81.0807 -4409.75 -17.8044 -56.464 -16.1955 -3942.41 ENERGY: 3525 2604.1883 3619.9006 5538.5093 9.2417 -91251.9621 2415.8354 0.0000 0.0000 0.0000 -77064.2868 0.0000 -77064.2868 -77064.2868 0.0000 -4247.7399 -4253.7292 329585.6008 -4247.7399 -4253.7292 LINE MINIMIZER BRACKET: DX 0.000356938 0.000713877 DU -0.48441 0.0243695 DUDX -1859.45 -911.74 987.019 PRESSURE: 3526 -4399.43 -78.0747 -58.405 -78.0747 -4400 -17.2311 -58.405 -17.2311 -3943.7 GPRESSURE: 3526 -4408.26 -77.3179 -57.4048 -79.2743 -4408.03 -17.6559 -56.9362 -16.3845 -3944.76 ENERGY: 3526 2603.4707 3619.6692 5538.5230 9.2376 -91250.9818 2415.6116 0.0000 0.0000 0.0000 -77064.4697 0.0000 -77064.4697 -77064.4697 0.0000 -4247.7121 -4253.6845 329585.6008 -4247.7121 -4253.6845 LINE MINIMIZER BRACKET: DX 0.000344056 0.00036982 DU -0.158545 0.182915 DUDX -911.74 2.6717 987.019 LINE MINIMIZER REDUCING GRADIENT FROM 2634.68 TO 2.63468 PRESSURE: 3527 -4400.57 -76.6555 -57.9745 -76.6555 -4402.03 -17.3122 -57.9745 -17.3122 -3944.46 GPRESSURE: 3527 -4407.12 -76.2217 -57.6203 -78.4461 -4408.26 -17.869 -57.2071 -16.4299 -3943.96 ENERGY: 3527 2603.3791 3619.6254 5538.5145 9.2324 -91251.8437 2415.8148 0.0000 0.0000 0.0000 -77065.2774 0.0000 -77065.2774 -77065.2774 0.0000 -4249.0208 -4253.1111 329585.6008 -4249.0208 -4253.1111 PRESSURE: 3528 -4401.9 -75.2725 -57.5277 -75.2725 -4404.21 -17.3888 -57.5277 -17.3888 -3945.4 GPRESSURE: 3528 -4406.02 -75.1671 -57.8278 -77.6555 -4408.47 -18.0856 -57.4671 -16.4851 -3943.17 ENERGY: 3528 2603.4808 3619.6542 5538.5094 9.2301 -91252.7041 2416.0350 0.0000 0.0000 0.0000 -77065.7946 0.0000 -77065.7946 -77065.7946 0.0000 -4250.4999 -4252.5528 329585.6008 -4250.4999 -4252.5528 PRESSURE: 3529 -4404.98 -72.5192 -56.7264 -72.5192 -4409.17 -17.5017 -56.7264 -17.5017 -3947.87 GPRESSURE: 3529 -4403.81 -73.0794 -58.3588 -76.0891 -4408.99 -18.518 -58.1019 -16.5805 -3941.74 ENERGY: 3529 2604.2637 3619.9292 5538.5093 9.2342 -91254.4527 2416.5266 0.0000 0.0000 0.0000 -77065.9897 0.0000 -77065.9897 -77065.9897 0.0000 -4254.0073 -4251.5113 329585.6008 -4254.0073 -4251.5113 PRESSURE: 3530 -4413.36 -67.1161 -55.098 -67.1161 -4421.28 -17.5119 -55.098 -17.5119 -3954.97 GPRESSURE: 3530 -4399.77 -69.0547 -59.4768 -73.0926 -4410.23 -19.298 -59.4361 -16.6904 -3939.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2608.1504 3621.3503 5538.5494 9.2772 -91258.0507 2417.7183 0.0000 0.0000 0.0000 -77063.0050 0.0000 -77063.0050 -77063.0050 0.0000 -4263.2025 -4249.7093 329585.6008 -4263.2025 -4249.7093 LINE MINIMIZER BRACKET: DX 0.000721641 0.00144328 DU -0.195053 2.98471 DUDX -1059.85 516.418 3680.53 PRESSURE: 3531 -4403.88 -73.4415 -56.9839 -73.4415 -4407.47 -17.4408 -56.9839 -17.4408 -3946.96 GPRESSURE: 3531 -4404.51 -73.7812 -58.1779 -76.6225 -4408.82 -18.3467 -57.8843 -16.5197 -3942.18 ENERGY: 3531 2603.9215 3619.8070 5538.5079 9.2316 -91253.8733 2416.3577 0.0000 0.0000 0.0000 -77066.0477 0.0000 -77066.0477 -77066.0477 0.0000 -4252.7738 -4251.8390 329585.6008 -4252.7738 -4251.8390 LINE MINIMIZER BRACKET: DX 0.000484788 0.000236853 DU -0.253024 0.057971 DUDX -1059.85 -1.12904 516.418 LINE MINIMIZER REDUCING GRADIENT FROM 2722.29 TO 2.72229 PRESSURE: 3532 -4410.57 -73.7917 -57.2195 -73.7917 -4412.55 -18.0597 -57.2195 -18.0597 -3952.38 GPRESSURE: 3532 -4407.81 -74.5862 -58.6225 -77.2596 -4410.16 -18.1979 -58.875 -15.8194 -3945.56 ENERGY: 3532 2603.3164 3619.6929 5538.4460 9.2244 -91254.8155 2416.7570 0.0000 0.0000 0.0000 -77067.3788 0.0000 -77067.3788 -77067.3788 0.0000 -4258.4985 -4254.5086 329585.6008 -4258.4985 -4254.5086 PRESSURE: 3533 -4418 -74.1739 -57.4312 -74.1739 -4418.3 -18.5804 -57.4312 -18.5804 -3958.37 GPRESSURE: 3533 -4411.26 -75.4348 -59.0752 -77.944 -4411.49 -17.9988 -59.8693 -15.0711 -3948.89 ENERGY: 3533 2603.5626 3619.8588 5538.3965 9.2313 -91255.7284 2417.2257 0.0000 0.0000 0.0000 -77067.4534 0.0000 -77067.4534 -77067.4534 0.0000 -4264.8914 -4257.2125 329585.6008 -4264.8914 -4257.2125 PRESSURE: 3534 -4435.11 -74.9438 -57.8907 -74.9438 -4432.06 -19.5006 -57.8907 -19.5006 -3972.76 GPRESSURE: 3534 -4418.55 -77.1751 -60.0812 -79.3279 -4414.45 -17.6339 -61.9735 -13.6123 -3956.01 ENERGY: 3534 2606.6121 3621.0322 5538.3350 9.2879 -91257.7185 2418.3751 0.0000 0.0000 0.0000 -77064.0763 0.0000 -77064.0763 -77064.0763 0.0000 -4279.9765 -4263.0030 329585.6008 -4279.9765 -4263.0030 LINE MINIMIZER BRACKET: DX 0.000698838 0.00139768 DU -0.0745502 3.37711 DUDX -999.627 725.573 4189.59 PRESSURE: 3535 -4414.7 -73.9985 -57.344 -73.9985 -4415.73 -18.349 -57.344 -18.349 -3955.7 GPRESSURE: 3535 -4409.77 -75.0549 -58.882 -77.6376 -4410.92 -18.0768 -59.4389 -15.3866 -3947.45 ENERGY: 3535 2603.3506 3619.7520 5538.4166 9.2266 -91255.3497 2417.0128 0.0000 0.0000 0.0000 -77067.5911 0.0000 -77067.5911 -77067.5911 0.0000 -4262.0409 -4256.0483 329585.6008 -4262.0409 -4256.0483 LINE MINIMIZER BRACKET: DX 0.000394208 0.000304631 DU -0.212311 0.137761 DUDX -999.627 -26.8852 725.573 PRESSURE: 3536 -4415.03 -74.0212 -57.3537 -74.0212 -4415.97 -18.3787 -57.3537 -18.3787 -3955.97 GPRESSURE: 3536 -4409.92 -75.0984 -58.9027 -77.6738 -4410.97 -18.075 -59.4829 -15.3612 -3947.6 ENERGY: 3536 2603.3646 3619.7603 5538.4144 9.2269 -91255.3883 2417.0335 0.0000 0.0000 0.0000 -77067.5886 0.0000 -77067.5886 -77067.5886 0.0000 -4262.3209 -4256.1649 329585.6008 -4262.3209 -4256.1649 LINE MINIMIZER BRACKET: DX 0.000394208 3.04631e-05 DU -0.212311 0.00252579 DUDX -999.627 -26.8852 48.3987 PRESSURE: 3537 -4414.73 -74.0004 -57.3416 -74.0004 -4415.75 -18.3586 -57.3416 -18.3586 -3955.72 GPRESSURE: 3537 -4409.79 -75.0592 -58.8813 -77.6411 -4410.92 -18.0824 -59.4405 -15.3897 -3947.46 ENERGY: 3537 2603.3523 3619.7530 5538.4163 9.2266 -91255.3500 2417.0153 0.0000 0.0000 0.0000 -77067.5865 0.0000 -77067.5865 -77067.5865 0.0000 -4262.0699 -4256.0573 329585.6008 -4262.0699 -4256.0573 LINE MINIMIZER BRACKET: DX 0.000394208 3.72959e-06 DU -0.212311 0.00463492 DUDX -999.627 -26.8852 -17.6607 PRESSURE: 3538 -4414.7 -73.9985 -57.344 -73.9985 -4415.73 -18.349 -57.344 -18.349 -3955.7 GPRESSURE: 3538 -4409.77 -75.0549 -58.882 -77.6376 -4410.92 -18.0768 -59.4388 -15.3865 -3947.45 ENERGY: 3538 2603.3506 3619.7520 5538.4166 9.2266 -91255.3497 2417.0128 0.0000 0.0000 0.0000 -77067.5911 0.0000 -77067.5911 -77067.5911 0.0000 -4262.0409 -4256.0483 329585.6008 -4262.0409 -4256.0483 LINE MINIMIZER REDUCING GRADIENT FROM 2814.27 TO 2.81427 PRESSURE: 3539 -4414.46 -76.1396 -57.2055 -76.1396 -4420.79 -19.2404 -57.2055 -19.2404 -3950.35 GPRESSURE: 3539 -4409.57 -75.8349 -58.5538 -78.2528 -4415.58 -18.4398 -59.304 -15.458 -3944.79 ENERGY: 3539 2603.2327 3619.3676 5538.3088 9.2089 -91256.2827 2417.2700 0.0000 0.0000 0.0000 -77068.8947 0.0000 -77068.8947 -77068.8947 0.0000 -4261.8655 -4256.6480 329585.6008 -4261.8655 -4256.6480 PRESSURE: 3540 -4415.11 -78.238 -57.0248 -78.238 -4426.69 -20.0639 -57.0248 -20.0639 -3945.72 GPRESSURE: 3540 -4409.63 -76.5826 -58.2137 -78.8287 -4420.43 -18.7892 -59.1627 -15.5105 -3942.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2603.9565 3619.2749 5538.2156 9.2025 -91257.3056 2417.5982 0.0000 0.0000 0.0000 -77069.0578 0.0000 -77069.0578 -77069.0578 0.0000 -4262.5108 -4257.4238 329585.6008 -4262.5108 -4257.4238 PRESSURE: 3541 -4418.55 -82.261 -56.5694 -82.261 -4440.48 -21.5665 -56.5694 -21.5665 -3938.93 GPRESSURE: 3541 -4409.99 -77.962 -57.5431 -79.854 -4430.17 -19.4633 -58.8719 -15.5998 -3937.54 ENERGY: 3541 2607.9399 3619.9654 5538.0731 9.2234 -91259.3878 2418.4718 0.0000 0.0000 0.0000 -77065.7144 0.0000 -77065.7144 -77065.7144 0.0000 -4265.9877 -4259.2342 329585.6008 -4265.9877 -4259.2342 LINE MINIMIZER BRACKET: DX 0.000681376 0.00136275 DU -0.163099 3.34346 DUDX -1042.28 733.856 4306.6 PRESSURE: 3542 -4414.74 -77.4761 -57.083 -77.4761 -4424.39 -19.7439 -57.083 -19.7439 -3947.35 GPRESSURE: 3542 -4409.56 -76.3274 -58.3259 -78.6395 -4418.6 -18.6401 -59.2047 -15.4771 -3943.14 ENERGY: 3542 2603.5846 3619.2756 5538.2490 9.2036 -91256.8994 2417.4660 0.0000 0.0000 0.0000 -77069.1205 0.0000 -77069.1205 -77069.1205 0.0000 -4262.1597 -4257.0983 329585.6008 -4262.1597 -4257.0983 LINE MINIMIZER BRACKET: DX 0.000424481 0.000256895 DU -0.225791 0.0626929 DUDX -1042.28 63.652 733.856 PRESSURE: 3543 -4414.71 -77.3419 -57.0856 -77.3419 -4424.02 -19.6946 -57.0856 -19.6946 -3947.65 GPRESSURE: 3543 -4409.56 -76.2783 -58.3385 -78.5997 -4418.3 -18.6198 -59.205 -15.4755 -3943.32 ENERGY: 3543 2603.5347 3619.2797 5538.2548 9.2039 -91256.8451 2417.4452 0.0000 0.0000 0.0000 -77069.1268 0.0000 -77069.1268 -77069.1268 0.0000 -4262.1263 -4257.0611 329585.6008 -4262.1263 -4257.0611 LINE MINIMIZER BRACKET: DX 0.000382033 4.24481e-05 DU -0.232036 0.00624431 DUDX -1042.28 -47.0491 63.652 PRESSURE: 3544 -4414.71 -77.3545 -57.0846 -77.3545 -4424.06 -19.7073 -57.0846 -19.7073 -3947.61 GPRESSURE: 3544 -4409.56 -76.2809 -58.3363 -78.6009 -4418.33 -18.6288 -59.2035 -15.4824 -3943.3 ENERGY: 3544 2603.5406 3619.2791 5538.2541 9.2039 -91256.8489 2417.4477 0.0000 0.0000 0.0000 -77069.1235 0.0000 -77069.1235 -77069.1235 0.0000 -4262.1270 -4257.0623 329585.6008 -4262.1270 -4257.0623 LINE MINIMIZER BRACKET: DX 0.000382033 5.14321e-06 DU -0.232036 0.00331218 DUDX -1042.28 -47.0491 -33.6307 PRESSURE: 3545 -4414.71 -77.3419 -57.0856 -77.3419 -4424.02 -19.6946 -57.0856 -19.6946 -3947.65 GPRESSURE: 3545 -4409.56 -76.2783 -58.3385 -78.5997 -4418.3 -18.6198 -59.205 -15.4755 -3943.32 ENERGY: 3545 2603.5347 3619.2797 5538.2548 9.2039 -91256.8451 2417.4452 0.0000 0.0000 0.0000 -77069.1268 0.0000 -77069.1268 -77069.1268 0.0000 -4262.1263 -4257.0611 329585.6008 -4262.1263 -4257.0611 LINE MINIMIZER REDUCING GRADIENT FROM 2568.26 TO 2.56826 PRESSURE: 3546 -4415.58 -77.394 -56.2393 -77.394 -4421.32 -16.9175 -56.2393 -16.9175 -3952.67 GPRESSURE: 3546 -4411.4 -75.0986 -57.6639 -76.7963 -4416.6 -16.672 -57.8584 -13.9991 -3947.34 ENERGY: 3546 2603.5215 3619.5730 5538.1359 9.1968 -91258.5148 2417.6658 0.0000 0.0000 0.0000 -77070.4218 0.0000 -77070.4218 -77070.4218 0.0000 -4263.1862 -4258.4458 329585.6008 -4263.1862 -4258.4458 PRESSURE: 3547 -4417.18 -77.3426 -55.3216 -77.3426 -4419.26 -14.0869 -55.3216 -14.0869 -3958.38 GPRESSURE: 3547 -4413.39 -73.8253 -56.9663 -74.8909 -4414.95 -14.6962 -56.4935 -12.5111 -3951.46 ENERGY: 3547 2604.2951 3620.1300 5538.0304 9.1986 -91260.2174 2417.9509 0.0000 0.0000 0.0000 -77070.6125 0.0000 -77070.6125 -77070.6125 0.0000 -4264.9398 -4259.9313 329585.6008 -4264.9398 -4259.9313 PRESSURE: 3548 -4422.25 -77.2897 -53.4123 -77.2897 -4416.89 -8.41789 -53.4123 -8.41789 -3971.76 GPRESSURE: 3548 -4417.51 -71.3441 -55.6228 -71.1487 -4411.6 -10.8462 -53.8278 -9.63845 -3959.81 ENERGY: 3548 2608.2109 3622.0348 5537.8596 9.2293 -91263.5293 2418.7178 0.0000 0.0000 0.0000 -77067.4768 0.0000 -77067.4768 -77067.4768 0.0000 -4270.3007 -4262.9745 329585.6008 -4270.3007 -4262.9745 LINE MINIMIZER BRACKET: DX 0.000705191 0.00141038 DU -0.190665 3.13562 DUDX -985.482 600.784 3790.24 PRESSURE: 3549 -4416.57 -77.3599 -55.6793 -77.3599 -4419.84 -15.0948 -55.6793 -15.0948 -3956.3 GPRESSURE: 3549 -4412.71 -74.265 -57.2442 -75.5478 -4415.46 -15.4058 -57.0017 -13.0529 -3949.99 ENERGY: 3549 2603.9394 3619.9081 5538.0652 9.1970 -91259.6102 2417.8453 0.0000 0.0000 0.0000 -77070.6552 0.0000 -77070.6552 -77070.6552 0.0000 -4264.2376 -4259.3890 329585.6008 -4264.2376 -4259.3890 LINE MINIMIZER BRACKET: DX 0.000462028 0.000243163 DU -0.233396 0.0427311 DUDX -985.482 53.295 600.784 PRESSURE: 3550 -4416.46 -77.3504 -55.7324 -77.3504 -4419.98 -15.2799 -55.7324 -15.2799 -3955.93 GPRESSURE: 3550 -4412.58 -74.3334 -57.2831 -75.6605 -4415.58 -15.5349 -57.0836 -13.1496 -3949.73 TIMING: 3550 CPU: 36.5486, 0.0103706/step Wall: 36.5486, 0.0103706/step, 0.00129632 hours remaining, 3718.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550 2603.8824 3619.8695 5538.0720 9.1968 -91259.5016 2417.8261 0.0000 0.0000 0.0000 -77070.6548 0.0000 -77070.6548 -77070.6548 0.0000 -4264.1208 -4259.2945 329585.6008 -4264.1208 -4259.2945 LINE MINIMIZER BRACKET: DX 4.62028e-05 0.000243163 DU -0.000434167 0.0427311 DUDX -50.6794 53.295 600.784 PRESSURE: 3551 -4416.53 -77.3587 -55.7023 -77.3587 -4419.9 -15.1754 -55.7023 -15.1754 -3956.14 GPRESSURE: 3551 -4412.66 -74.2967 -57.2612 -75.5984 -4415.51 -15.4629 -57.0368 -13.0959 -3949.88 ENERGY: 3551 2603.9147 3619.8916 5538.0681 9.1969 -91259.5645 2417.8371 0.0000 0.0000 0.0000 -77070.6561 0.0000 -77070.6561 -77070.6561 0.0000 -4264.1882 -4259.3495 329585.6008 -4264.1882 -4259.3495 LINE MINIMIZER BRACKET: DX 2.65641e-05 1.96387e-05 DU -0.00135222 0.000918049 DUDX -50.6794 9.14781 53.295 PRESSURE: 3552 -4416.51 -77.3588 -55.7051 -77.3588 -4419.9 -15.1848 -55.7051 -15.1848 -3956.11 GPRESSURE: 3552 -4412.64 -74.3016 -57.263 -75.6056 -4415.51 -15.4689 -57.0414 -13.1002 -3949.86 ENERGY: 3552 2603.9114 3619.8894 5538.0685 9.1969 -91259.5553 2417.8360 0.0000 0.0000 0.0000 -77070.6532 0.0000 -77070.6532 -77070.6532 0.0000 -4264.1780 -4259.3407 329585.6008 -4264.1780 -4259.3407 LINE MINIMIZER BRACKET: DX 2.65641e-06 1.96387e-05 DU -0.00295929 0.000918049 DUDX 3.15814 9.14781 53.295 PRESSURE: 3553 -4416.53 -77.3587 -55.7023 -77.3587 -4419.9 -15.1754 -55.7023 -15.1754 -3956.14 GPRESSURE: 3553 -4412.66 -74.2967 -57.2612 -75.5984 -4415.51 -15.4629 -57.0368 -13.0959 -3949.88 ENERGY: 3553 2603.9147 3619.8916 5538.0681 9.1969 -91259.5645 2417.8371 0.0000 0.0000 0.0000 -77070.6561 0.0000 -77070.6561 -77070.6561 0.0000 -4264.1882 -4259.3495 329585.6008 -4264.1882 -4259.3495 LINE MINIMIZER REDUCING GRADIENT FROM 2658.01 TO 2.65801 PRESSURE: 3554 -4414.06 -77.459 -56.7258 -77.459 -4418.69 -15.0684 -56.7258 -15.0684 -3955.67 GPRESSURE: 3554 -4411.35 -74.3526 -58.9614 -74.8866 -4415.58 -15.8399 -57.7759 -13.6487 -3951.12 ENERGY: 3554 2604.0010 3619.9820 5537.9834 9.1602 -91261.2724 2418.1681 0.0000 0.0000 0.0000 -77071.9777 0.0000 -77071.9777 -77071.9777 0.0000 -4262.8082 -4259.3526 329585.6008 -4262.8082 -4259.3526 PRESSURE: 3555 -4412.21 -77.5438 -57.8126 -77.5438 -4418.06 -14.974 -57.8126 -14.974 -3955.82 GPRESSURE: 3555 -4410.08 -74.3866 -60.7539 -74.1487 -4415.59 -16.2715 -58.6152 -14.2567 -3952.36 ENERGY: 3555 2604.8106 3620.3222 5537.9127 9.1368 -91262.9202 2418.5647 0.0000 0.0000 0.0000 -77072.1732 0.0000 -77072.1732 -77072.1732 0.0000 -4262.0326 -4259.3456 329585.6008 -4262.0326 -4259.3456 PRESSURE: 3556 -4410.54 -77.6554 -59.8904 -77.6554 -4419.12 -14.612 -59.8904 -14.612 -3958.19 GPRESSURE: 3556 -4407.8 -74.4089 -64.3312 -72.616 -4416.06 -17.0657 -60.2775 -15.4029 -3955.02 ENERGY: 3556 2608.6094 3621.7529 5537.8137 9.1296 -91266.3119 2419.5587 0.0000 0.0000 0.0000 -77069.4477 0.0000 -77069.4477 -77069.4477 0.0000 -4262.6178 -4259.6243 329585.6008 -4262.6178 -4259.6243 LINE MINIMIZER BRACKET: DX 0.000674948 0.0013499 DU -0.195485 2.7255 DUDX -1110.84 440.601 3564.56 PRESSURE: 3557 -4412.7 -77.4808 -57.5046 -77.4808 -4418.21 -15.0046 -57.5046 -15.0046 -3955.72 GPRESSURE: 3557 -4410.46 -74.3383 -60.2316 -74.3337 -4415.61 -16.1405 -58.3802 -14.0745 -3951.99 ENERGY: 3557 2604.4900 3620.1933 5537.9326 9.1425 -91262.4339 2418.4381 0.0000 0.0000 0.0000 -77072.2374 0.0000 -77072.2374 -77072.2374 0.0000 -4262.2083 -4259.3538 329585.6008 -4262.2083 -4259.3538 LINE MINIMIZER BRACKET: DX 0.000471325 0.000203622 DU -0.259769 0.0642839 DUDX -1110.84 -27.9434 440.601 PRESSURE: 3558 -4412.63 -77.4881 -57.5401 -77.4881 -4418.19 -15.0031 -57.5401 -15.0031 -3955.71 GPRESSURE: 3558 -4410.41 -74.3437 -60.2885 -74.3159 -4415.61 -16.1555 -58.4091 -14.0937 -3952.01 ENERGY: 3558 2604.5191 3620.2051 5537.9305 9.1419 -91262.4746 2418.4505 0.0000 0.0000 0.0000 -77072.2275 0.0000 -77072.2275 -77072.2275 0.0000 -4262.1787 -4259.3427 329585.6008 -4262.1787 -4259.3427 LINE MINIMIZER BRACKET: DX 0.000471325 2.03622e-05 DU -0.259769 0.00992671 DUDX -1110.84 -27.9434 18.8834 PRESSURE: 3559 -4412.68 -77.4767 -57.5086 -77.4767 -4418.21 -15.0047 -57.5086 -15.0047 -3955.71 GPRESSURE: 3559 -4410.45 -74.3339 -60.2377 -74.3274 -4415.61 -16.1425 -58.3833 -14.0763 -3951.99 ENERGY: 3559 2604.4929 3620.1944 5537.9324 9.1424 -91262.4359 2418.4393 0.0000 0.0000 0.0000 -77072.2344 0.0000 -77072.2344 -77072.2344 0.0000 -4262.2029 -4259.3503 329585.6008 -4262.2029 -4259.3503 LINE MINIMIZER BRACKET: DX 0.000471325 2.03622e-06 DU -0.259769 0.00300567 DUDX -1110.84 -27.9434 -23.2737 PRESSURE: 3560 -4412.7 -77.4808 -57.5046 -77.4808 -4418.21 -15.0046 -57.5046 -15.0046 -3955.72 GPRESSURE: 3560 -4410.46 -74.3383 -60.2317 -74.3337 -4415.61 -16.1405 -58.3802 -14.0745 -3951.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2604.4900 3620.1933 5537.9326 9.1425 -91262.4339 2418.4381 0.0000 0.0000 0.0000 -77072.2374 0.0000 -77072.2374 -77072.2374 0.0000 -4262.2083 -4259.3538 329585.6008 -4262.2083 -4259.3538 LINE MINIMIZER REDUCING GRADIENT FROM 2500.35 TO 2.50035 PRESSURE: 3561 -4407.03 -77.3204 -56.7148 -77.3204 -4411.8 -15.5965 -56.7148 -15.5965 -3945.16 GPRESSURE: 3561 -4407.28 -75.1442 -59.8097 -74.4858 -4411.99 -16.7665 -57.5565 -14.6135 -3947.04 ENERGY: 3561 2604.1819 3619.9456 5537.8487 9.1038 -91262.9913 2418.5007 0.0000 0.0000 0.0000 -77073.4106 0.0000 -77073.4106 -77073.4106 0.0000 -4254.6627 -4255.4356 329585.6008 -4254.6627 -4255.4356 PRESSURE: 3562 -4401.97 -77.1807 -55.9418 -77.1807 -4406.1 -16.1803 -55.9418 -16.1803 -3935.36 GPRESSURE: 3562 -4404.12 -75.9867 -59.4344 -74.6678 -4408.49 -17.4126 -56.7768 -15.1772 -3942.27 ENERGY: 3562 2604.5923 3619.9563 5537.7751 9.0734 -91263.5959 2418.6235 0.0000 0.0000 0.0000 -77073.5754 0.0000 -77073.5754 -77073.5754 0.0000 -4247.8087 -4251.6250 329585.6008 -4247.8087 -4251.6250 PRESSURE: 3563 -4394.06 -76.809 -54.4191 -76.809 -4396.59 -17.2021 -54.4191 -17.2021 -3917.78 GPRESSURE: 3563 -4398.32 -77.6183 -58.7924 -74.9666 -4401.59 -18.614 -55.3282 -16.2411 -3932.94 ENERGY: 3563 2607.5689 3620.7530 5537.6585 9.0375 -91264.9193 2419.0529 0.0000 0.0000 0.0000 -77070.8485 0.0000 -77070.8485 -77070.8485 0.0000 -4236.1407 -4244.2866 329585.6008 -4236.1407 -4244.2866 LINE MINIMIZER BRACKET: DX 0.000691601 0.0013832 DU -0.164734 2.72688 DUDX -999.14 502.584 3513.64 PRESSURE: 3564 -4403.61 -77.2348 -56.1911 -77.2348 -4407.98 -16 -56.1911 -16 -3938.64 GPRESSURE: 3564 -4405.18 -75.7071 -59.547 -74.6111 -4409.69 -17.2087 -57.0267 -15.0004 -3943.91 ENERGY: 3564 2604.3726 3619.9237 5537.7989 9.0828 -91263.4004 2418.5751 0.0000 0.0000 0.0000 -77073.6475 0.0000 -77073.6475 -77073.6475 0.0000 -4250.0738 -4252.9238 329585.6008 -4250.0738 -4252.9238 LINE MINIMIZER BRACKET: DX 0.00045699 0.000234611 DU -0.236821 0.0720871 DUDX -999.14 -7.18442 502.584 PRESSURE: 3565 -4403.44 -77.2415 -56.1609 -77.2415 -4407.77 -16.0165 -56.1609 -16.0165 -3938.32 GPRESSURE: 3565 -4405.07 -75.7465 -59.53 -74.6286 -4409.55 -17.2268 -56.9961 -15.0167 -3943.75 ENERGY: 3565 2604.3908 3619.9256 5537.7965 9.0818 -91263.4167 2418.5796 0.0000 0.0000 0.0000 -77073.6425 0.0000 -77073.6425 -77073.6425 0.0000 -4249.8402 -4252.7898 329585.6008 -4249.8402 -4252.7898 LINE MINIMIZER BRACKET: DX 0.00045699 2.34611e-05 DU -0.236821 0.00498854 DUDX -999.14 -7.18442 43.8221 PRESSURE: 3566 -4403.59 -77.2349 -56.1888 -77.2349 -4407.95 -15.9987 -56.1888 -15.9987 -3938.6 GPRESSURE: 3566 -4405.16 -75.7104 -59.546 -74.6122 -4409.67 -17.2074 -57.0241 -14.999 -3943.89 ENERGY: 3566 2604.3744 3619.9239 5537.7986 9.0827 -91263.3988 2418.5755 0.0000 0.0000 0.0000 -77073.6437 0.0000 -77073.6437 -77073.6437 0.0000 -4250.0465 -4252.9065 329585.6008 -4250.0465 -4252.9065 LINE MINIMIZER BRACKET: DX 0.00045699 2.34611e-06 DU -0.236821 0.00373473 DUDX -999.14 -7.18442 -2.07759 PRESSURE: 3567 -4403.61 -77.2348 -56.1911 -77.2348 -4407.98 -16 -56.1911 -16 -3938.64 GPRESSURE: 3567 -4405.18 -75.7071 -59.547 -74.6111 -4409.69 -17.2088 -57.0267 -15.0004 -3943.91 ENERGY: 3567 2604.3726 3619.9237 5537.7989 9.0828 -91263.4004 2418.5751 0.0000 0.0000 0.0000 -77073.6474 0.0000 -77073.6474 -77073.6474 0.0000 -4250.0738 -4252.9238 329585.6008 -4250.0738 -4252.9238 LINE MINIMIZER REDUCING GRADIENT FROM 2292.98 TO 2.29298 PRESSURE: 3568 -4405.11 -76.2968 -58.0469 -76.2968 -4407.75 -16.0514 -58.0469 -16.0514 -3942.48 GPRESSURE: 3568 -4408.73 -75.4306 -60.4263 -73.6869 -4411.98 -17.8958 -57.7548 -15.9385 -3947.06 ENERGY: 3568 2603.7040 3620.0368 5537.7256 9.1017 -91263.9176 2418.6681 0.0000 0.0000 0.0000 -77074.6814 0.0000 -77074.6814 -77074.6814 0.0000 -4251.7789 -4255.9243 329585.6008 -4251.7789 -4255.9243 PRESSURE: 3569 -4407.37 -75.3038 -59.8481 -75.3038 -4408.12 -16.1274 -59.8481 -16.1274 -3947.08 GPRESSURE: 3569 -4412.54 -75.1067 -61.2767 -72.7104 -4414.35 -18.6262 -58.46 -16.9235 -3950.44 ENERGY: 3569 2603.8474 3620.4018 5537.6611 9.1302 -91264.5219 2418.8128 0.0000 0.0000 0.0000 -77074.6686 0.0000 -77074.6686 -77074.6686 0.0000 -4254.1929 -4259.1112 329585.6008 -4254.1929 -4259.1112 LINE MINIMIZER BRACKET: DX 0.00070715 0.00070715 DU -1.03394 0.0127445 DUDX -2292.98 -715.453 866.556 PRESSURE: 3570 -4406.13 -75.8204 -58.943 -75.8204 -4407.84 -16.1113 -58.943 -16.1113 -3944.64 GPRESSURE: 3570 -4410.57 -75.2782 -60.8567 -73.2188 -4413.12 -18.2728 -58.1144 -16.4392 -3948.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2603.6724 3620.1833 5537.6930 9.1144 -91264.2017 2418.7322 0.0000 0.0000 0.0000 -77074.8064 0.0000 -77074.8064 -77074.8064 0.0000 -4252.8682 -4257.4574 329585.6008 -4252.8682 -4257.4574 LINE MINIMIZER BRACKET: DX 0.000344887 0.000362263 DU -0.125067 0.137811 DUDX -715.453 55.426 866.556 PRESSURE: 3571 -4406.03 -75.8724 -58.8512 -75.8724 -4407.83 -16.1048 -58.8512 -16.1048 -3944.42 GPRESSURE: 3571 -4410.39 -75.2975 -60.8113 -73.2701 -4413.01 -18.2339 -58.0752 -16.3887 -3948.53 ENERGY: 3571 2603.6669 3620.1660 5537.6962 9.1130 -91264.1793 2418.7252 0.0000 0.0000 0.0000 -77074.8121 0.0000 -77074.8121 -77074.8121 0.0000 -4252.7597 -4257.3101 329585.6008 -4252.7597 -4257.3101 LINE MINIMIZER BRACKET: DX 0.000310399 3.44887e-05 DU -0.130717 0.00564976 DUDX -715.453 -21.7359 55.426 PRESSURE: 3572 -4406.04 -75.8681 -58.8592 -75.8681 -4407.83 -16.1047 -58.8592 -16.1047 -3944.44 GPRESSURE: 3572 -4410.41 -75.2963 -60.8147 -73.266 -4413.01 -18.2371 -58.078 -16.3932 -3948.55 ENERGY: 3572 2603.6673 3620.1677 5537.6959 9.1132 -91264.1809 2418.7259 0.0000 0.0000 0.0000 -77074.8109 0.0000 -77074.8109 -77074.8109 0.0000 -4252.7697 -4257.3240 329585.6008 -4252.7697 -4257.3240 LINE MINIMIZER BRACKET: DX 0.000310399 3.44887e-06 DU -0.130717 0.00115711 DUDX -715.453 -21.7359 -14.0148 PRESSURE: 3573 -4406.03 -75.8724 -58.8512 -75.8724 -4407.83 -16.1048 -58.8512 -16.1048 -3944.42 GPRESSURE: 3573 -4410.39 -75.2975 -60.8113 -73.2701 -4413.01 -18.2339 -58.0752 -16.3887 -3948.53 ENERGY: 3573 2603.6669 3620.1660 5537.6962 9.1130 -91264.1793 2418.7252 0.0000 0.0000 0.0000 -77074.8121 0.0000 -77074.8121 -77074.8121 0.0000 -4252.7597 -4257.3101 329585.6008 -4252.7597 -4257.3101 LINE MINIMIZER REDUCING GRADIENT FROM 2613.1 TO 2.6131 PRESSURE: 3574 -4405.77 -75.9719 -58.723 -75.9719 -4408.16 -16.2112 -58.723 -16.2112 -3943.23 GPRESSURE: 3574 -4410.01 -75.9084 -60.1212 -73.6734 -4412.99 -18.6563 -57.4605 -16.6803 -3945.93 ENERGY: 3574 2603.6050 3620.0520 5537.6745 9.1275 -91264.8551 2418.8516 0.0000 0.0000 0.0000 -77075.5445 0.0000 -77075.5445 -77075.5445 0.0000 -4252.3860 -4256.3079 329585.6008 -4252.3860 -4256.3079 PRESSURE: 3575 -4405.71 -76.0825 -58.5666 -76.0825 -4408.68 -16.3004 -58.5666 -16.3004 -3942.23 GPRESSURE: 3575 -4409.67 -76.5358 -59.4127 -74.0902 -4413.03 -19.0657 -56.8265 -16.9633 -3943.36 ENERGY: 3575 2603.7290 3619.9938 5537.6560 9.1456 -91265.5566 2418.9923 0.0000 0.0000 0.0000 -77076.0398 0.0000 -77076.0398 -77076.0398 0.0000 -4252.2056 -4255.3538 329585.6008 -4252.2056 -4255.3538 PRESSURE: 3576 -4406.02 -76.2656 -58.3197 -76.2656 -4410.23 -16.5001 -58.3197 -16.5001 -3940.67 GPRESSURE: 3576 -4409 -77.7525 -58.0843 -74.8878 -4413.15 -19.9245 -55.6441 -17.5688 -3938.24 ENERGY: 3576 2604.5344 3620.0446 5537.6289 9.1927 -91266.9342 2419.3172 0.0000 0.0000 0.0000 -77076.2163 0.0000 -77076.2163 -77076.2163 0.0000 -4252.3045 -4253.4655 329585.6008 -4252.3045 -4253.4655 PRESSURE: 3577 -4408.71 -76.5913 -57.7 -76.5913 -4415.28 -16.8038 -57.7 -16.8038 -3939.48 GPRESSURE: 3577 -4408.02 -80.1823 -55.3834 -76.4817 -4413.61 -21.6037 -53.2408 -18.7472 -3928.13 ENERGY: 3577 2608.3790 3620.8146 5537.6140 9.3311 -91269.7172 2420.1428 0.0000 0.0000 0.0000 -77073.4357 0.0000 -77073.4357 -77073.4357 0.0000 -4254.4912 -4249.9208 329585.6008 -4254.4912 -4249.9208 LINE MINIMIZER BRACKET: DX 0.000654391 0.00130878 DU -0.176525 2.7806 DUDX -1037.5 539.419 3705.2 PRESSURE: 3578 -4405.92 -76.1991 -58.4211 -76.1991 -4409.7 -16.4179 -58.4211 -16.4179 -3941.14 GPRESSURE: 3578 -4409.29 -77.3399 -58.542 -74.616 -4413.16 -19.6171 -56.0537 -17.3483 -3939.97 ENERGY: 3578 2604.1833 3620.0029 5537.6365 9.1754 -91266.5202 2419.2025 0.0000 0.0000 0.0000 -77076.3196 0.0000 -77076.3196 -77076.3196 0.0000 -4252.2521 -4254.1403 329585.6008 -4252.2521 -4254.1403 LINE MINIMIZER BRACKET: DX 0.000436273 0.000218118 DU -0.279761 0.103235 DUDX -1037.5 13.5646 539.419 PRESSURE: 3579 -4405.89 -76.1767 -58.4273 -76.1767 -4409.58 -16.4017 -58.4273 -16.4017 -3941.25 GPRESSURE: 3579 -4409.33 -77.2494 -58.6207 -74.5524 -4413.15 -19.5582 -56.1217 -17.3048 -3940.32 ENERGY: 3579 2604.1230 3619.9976 5537.6382 9.1721 -91266.4306 2419.1803 0.0000 0.0000 0.0000 -77076.3194 0.0000 -77076.3194 -77076.3194 0.0000 -4252.2423 -4254.2687 329585.6008 -4252.2423 -4254.2687 LINE MINIMIZER BRACKET: DX 4.36273e-05 0.000218118 DU -0.000178435 0.103235 DUDX -91.6438 13.5646 539.419 PRESSURE: 3580 -4405.91 -76.1885 -58.4233 -76.1885 -4409.65 -16.4139 -58.4233 -16.4139 -3941.19 GPRESSURE: 3580 -4409.31 -77.3026 -58.5724 -74.5894 -4413.15 -19.597 -56.0794 -17.3334 -3940.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2604.1598 3620.0007 5537.6372 9.1741 -91266.4872 2419.1939 0.0000 0.0000 0.0000 -77076.3214 0.0000 -77076.3214 -77076.3214 0.0000 -4252.2496 -4254.1912 329585.6008 -4252.2496 -4254.1912 LINE MINIMIZER BRACKET: DX 2.68671e-05 1.67601e-05 DU -0.00206175 0.00188332 DUDX -91.6438 -26.8564 13.5646 PRESSURE: 3581 -4405.91 -76.1892 -58.423 -76.1892 -4409.66 -16.414 -58.423 -16.414 -3941.18 GPRESSURE: 3581 -4409.31 -77.3059 -58.5694 -74.5917 -4413.16 -19.5988 -56.0766 -17.3345 -3940.09 ENERGY: 3581 2604.1621 3620.0010 5537.6371 9.1742 -91266.4903 2419.1948 0.0000 0.0000 0.0000 -77076.3211 0.0000 -77076.3211 -77076.3211 0.0000 -4252.2496 -4254.1859 329585.6008 -4252.2496 -4254.1859 LINE MINIMIZER BRACKET: DX 2.68671e-05 1.67601e-06 DU -0.00206175 0.000300357 DUDX -91.6438 -26.8564 -22.8162 PRESSURE: 3582 -4405.91 -76.1885 -58.4233 -76.1885 -4409.65 -16.4139 -58.4233 -16.4139 -3941.19 GPRESSURE: 3582 -4409.31 -77.3026 -58.5724 -74.5894 -4413.15 -19.5971 -56.0794 -17.3334 -3940.11 ENERGY: 3582 2604.1598 3620.0007 5537.6372 9.1741 -91266.4872 2419.1939 0.0000 0.0000 0.0000 -77076.3214 0.0000 -77076.3214 -77076.3214 0.0000 -4252.2496 -4254.1912 329585.6008 -4252.2496 -4254.1912 LINE MINIMIZER REDUCING GRADIENT FROM 2529.98 TO 2.52998 PRESSURE: 3583 -4412.23 -74.5131 -58.2604 -74.5131 -4413.8 -16.1741 -58.2604 -16.1741 -3940.21 GPRESSURE: 3583 -4411.73 -77.3671 -58.4719 -74.3084 -4413.59 -18.9601 -56.2289 -16.0302 -3937.72 ENERGY: 3583 2604.3602 3619.8689 5537.6065 9.1774 -91268.0212 2419.4078 0.0000 0.0000 0.0000 -77077.6004 0.0000 -77077.6004 -77077.6004 0.0000 -4255.4142 -4254.3448 329585.6008 -4255.4142 -4254.3448 PRESSURE: 3584 -4419.1 -72.7537 -58.1975 -72.7537 -4418.48 -15.8863 -58.1975 -15.8863 -3939.72 GPRESSURE: 3584 -4414.15 -77.3578 -58.4878 -73.9541 -4413.97 -18.2957 -56.4958 -14.7072 -3935.24 ENERGY: 3584 2605.0997 3619.9363 5537.5849 9.1852 -91269.4840 2419.6758 0.0000 0.0000 0.0000 -77078.0020 0.0000 -77078.0020 -77078.0020 0.0000 -4259.0988 -4254.4528 329585.6008 -4259.0988 -4254.4528 PRESSURE: 3585 -4435.06 -69.0252 -57.9846 -69.0252 -4430.09 -15.2391 -57.9846 -15.2391 -3940.59 GPRESSURE: 3585 -4419.57 -77.17 -58.4647 -73.0718 -4415.25 -16.9624 -56.9964 -12.0589 -3930.43 ENERGY: 3585 2608.2007 3620.6697 5537.5689 9.2145 -91272.6659 2420.3772 0.0000 0.0000 0.0000 -77076.6349 0.0000 -77076.6349 -77076.6349 0.0000 -4268.5786 -4255.0839 329585.6008 -4268.5786 -4255.0839 LINE MINIMIZER BRACKET: DX 0.00065875 0.0013175 DU -0.401524 1.3671 DUDX -1338.42 -144.627 2256.38 PRESSURE: 3586 -4420.6 -72.3885 -58.1646 -72.3885 -4419.51 -15.8184 -58.1646 -15.8184 -3939.66 GPRESSURE: 3586 -4414.7 -77.3436 -58.4715 -73.872 -4414.07 -18.1572 -56.5287 -14.4363 -3934.71 ENERGY: 3586 2605.3124 3619.9737 5537.5817 9.1873 -91269.7902 2419.7360 0.0000 0.0000 0.0000 -77077.9991 0.0000 -77077.9991 -77077.9991 0.0000 -4259.9243 -4254.4948 329585.6008 -4259.9243 -4254.4948 LINE MINIMIZER BRACKET: DX 0.00065875 0.00013175 DU -0.401524 0.00286634 DUDX -1338.42 -144.627 94.5292 PRESSURE: 3587 -4419.74 -72.5957 -58.1905 -72.5957 -4418.92 -15.8569 -58.1905 -15.8569 -3939.7 GPRESSURE: 3587 -4414.39 -77.3531 -58.4874 -73.9182 -4414 -18.2366 -56.5173 -14.5897 -3935.02 ENERGY: 3587 2605.1895 3619.9516 5537.5835 9.1861 -91269.6165 2419.7017 0.0000 0.0000 0.0000 -77078.0041 0.0000 -77078.0041 -77078.0041 0.0000 -4259.4539 -4254.4700 329585.6008 -4259.4539 -4254.4700 LINE MINIMIZER BRACKET: DX 5.72613e-05 7.44887e-05 DU -0.00212811 0.00499444 DUDX -144.627 -40.7551 94.5292 PRESSURE: 3588 -4419.92 -72.5634 -58.174 -72.5634 -4419.04 -15.8444 -58.174 -15.8444 -3939.7 GPRESSURE: 3588 -4414.46 -77.3584 -58.4728 -73.9163 -4414.03 -18.2161 -56.5077 -14.5556 -3934.96 ENERGY: 3588 2605.2122 3619.9556 5537.5831 9.1864 -91269.6567 2419.7081 0.0000 0.0000 0.0000 -77078.0114 0.0000 -77078.0114 -77078.0114 0.0000 -4259.5509 -4254.4834 329585.6008 -4259.5509 -4254.4834 LINE MINIMIZER BRACKET: DX 1.40801e-05 6.04087e-05 DU -0.00727185 0.0122663 DUDX -40.7551 -15.1408 94.5292 PRESSURE: 3589 -4419.98 -72.5423 -58.1745 -72.5423 -4419.09 -15.8412 -58.1745 -15.8412 -3939.7 GPRESSURE: 3589 -4414.47 -77.3531 -58.4741 -73.9083 -4414.03 -18.2097 -56.5114 -14.5428 -3934.95 ENERGY: 3589 2605.2220 3619.9573 5537.5830 9.1865 -91269.6691 2419.7109 0.0000 0.0000 0.0000 -77078.0095 0.0000 -77078.0095 -77078.0095 0.0000 -4259.5870 -4254.4834 329585.6008 -4259.5870 -4254.4834 LINE MINIMIZER BRACKET: DX 1.40801e-05 6.04087e-06 DU -0.00727185 0.00186466 DUDX -40.7551 -15.1408 -4.16754 PRESSURE: 3590 -4419.92 -72.5634 -58.174 -72.5634 -4419.04 -15.8444 -58.174 -15.8444 -3939.7 GPRESSURE: 3590 -4414.46 -77.3584 -58.4727 -73.9163 -4414.03 -18.2161 -56.5077 -14.5555 -3934.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2605.2122 3619.9556 5537.5831 9.1864 -91269.6567 2419.7081 0.0000 0.0000 0.0000 -77078.0114 0.0000 -77078.0114 -77078.0114 0.0000 -4259.5509 -4254.4834 329585.6008 -4259.5509 -4254.4834 LINE MINIMIZER REDUCING GRADIENT FROM 2618.73 TO 2.61873 PRESSURE: 3591 -4419.88 -73.047 -59.187 -73.047 -4420.75 -16.6313 -59.187 -16.6313 -3947.9 GPRESSURE: 3591 -4412.4 -77.2937 -59.2642 -74.0169 -4415.24 -18.6041 -57.5539 -15.248 -3942.31 ENERGY: 3591 2604.4267 3619.8844 5537.5651 9.1676 -91270.3273 2420.0283 0.0000 0.0000 0.0000 -77079.2552 0.0000 -77079.2552 -77079.2552 0.0000 -4262.8452 -4256.6501 329585.6008 -4262.8452 -4256.6501 PRESSURE: 3592 -4420.41 -73.4306 -60.2826 -73.4306 -4423.04 -17.3433 -60.2826 -17.3433 -3956.8 GPRESSURE: 3592 -4410.35 -77.1499 -60.1565 -74.0318 -4416.46 -18.9367 -58.7051 -15.8886 -3949.76 ENERGY: 3592 2604.2491 3620.0431 5537.5586 9.1584 -91270.9875 2420.4049 0.0000 0.0000 0.0000 -77079.5734 0.0000 -77079.5734 -77079.5734 0.0000 -4266.7517 -4258.8552 329585.6008 -4266.7517 -4258.8552 PRESSURE: 3593 -4423.21 -74.1848 -62.3638 -74.1848 -4429.58 -18.7542 -62.3638 -18.7542 -3976.52 GPRESSURE: 3593 -4406.29 -76.9056 -61.8831 -74.0916 -4419.1 -19.6274 -60.9482 -17.2239 -3964.9 ENERGY: 3593 2605.7213 3621.0519 5537.5802 9.1687 -91272.3069 2421.3302 0.0000 0.0000 0.0000 -77077.4546 0.0000 -77077.4546 -77077.4546 0.0000 -4276.4350 -4263.4310 329585.6008 -4276.4350 -4263.4310 LINE MINIMIZER BRACKET: DX 0.000637585 0.00127517 DU -0.318196 2.11875 DUDX -1219.81 181.59 2996.8 PRESSURE: 3594 -4420.34 -73.3976 -60.1457 -73.3976 -4422.69 -17.258 -60.1457 -17.258 -3955.55 GPRESSURE: 3594 -4410.65 -77.1851 -60.046 -74.0474 -4416.28 -18.9007 -58.5585 -15.8111 -3948.74 ENERGY: 3594 2604.2376 3620.0086 5537.5588 9.1591 -91270.8980 2420.3514 0.0000 0.0000 0.0000 -77079.5825 0.0000 -77079.5825 -77079.5825 0.0000 -4266.1928 -4258.5556 329585.6008 -4266.1928 -4258.5556 LINE MINIMIZER BRACKET: DX 0.000552535 8.50498e-05 DU -0.327279 0.00908308 DUDX -1219.81 -5.37851 181.59 PRESSURE: 3595 -4420.34 -73.4032 -60.157 -73.4032 -4422.74 -17.2658 -60.157 -17.2658 -3955.67 GPRESSURE: 3595 -4410.62 -77.1839 -60.0544 -74.0479 -4416.31 -18.904 -58.5708 -15.8185 -3948.83 ENERGY: 3595 2604.2383 3620.0119 5537.5588 9.1590 -91270.9076 2420.3567 0.0000 0.0000 0.0000 -77079.5829 0.0000 -77079.5829 -77079.5829 0.0000 -4266.2490 -4258.5866 329585.6008 -4266.2490 -4258.5866 LINE MINIMIZER BRACKET: DX 8.50498e-06 7.65448e-05 DU -0.000450336 0.00953342 DUDX -5.37851 13.2827 181.59 PRESSURE: 3596 -4420.34 -73.4032 -60.1561 -73.4032 -4422.73 -17.2655 -60.1561 -17.2655 -3955.66 GPRESSURE: 3596 -4410.62 -77.1846 -60.0538 -74.0484 -4416.31 -18.9041 -58.5699 -15.8183 -3948.82 ENERGY: 3596 2604.2382 3620.0116 5537.5588 9.1590 -91270.9072 2420.3562 0.0000 0.0000 0.0000 -77079.5834 0.0000 -77079.5834 -77079.5834 0.0000 -4266.2439 -4258.5841 329585.6008 -4266.2439 -4258.5841 LINE MINIMIZER BRACKET: DX 7.65215e-06 8.52824e-07 DU -0.000924961 0.000474624 DUDX -5.37851 11.4029 13.2827 PRESSURE: 3597 -4420.34 -73.4024 -60.1541 -73.4024 -4422.73 -17.2642 -60.1541 -17.2642 -3955.65 GPRESSURE: 3597 -4410.63 -77.1846 -60.0518 -74.0481 -4416.31 -18.9033 -58.5679 -15.8169 -3948.82 ENERGY: 3597 2604.2381 3620.0113 5537.5588 9.1590 -91270.9097 2420.3557 0.0000 0.0000 0.0000 -77079.5868 0.0000 -77079.5868 -77079.5868 0.0000 -4266.2428 -4258.5853 329585.6008 -4266.2428 -4258.5853 LINE MINIMIZER BRACKET: DX 6.88694e-06 7.65215e-07 DU -0.00426907 0.00334411 DUDX -5.37851 9.7171 11.4029 PRESSURE: 3598 -4420.34 -73.4019 -60.153 -73.4019 -4422.73 -17.2634 -60.153 -17.2634 -3955.64 GPRESSURE: 3598 -4410.63 -77.1847 -60.0509 -74.0481 -4416.31 -18.9029 -58.5667 -15.8162 -3948.82 ENERGY: 3598 2604.2381 3620.0110 5537.5588 9.1590 -91270.9088 2420.3553 0.0000 0.0000 0.0000 -77079.5867 0.0000 -77079.5867 -77079.5867 0.0000 -4266.2383 -4258.5828 329585.6008 -4266.2383 -4258.5828 LINE MINIMIZER BRACKET: DX 6.88694e-07 7.65215e-07 DU -9.45259e-05 0.00334411 DUDX 8.20229 9.7171 11.4029 PRESSURE: 3599 -4420.34 -73.4024 -60.1541 -73.4024 -4422.73 -17.2642 -60.1541 -17.2642 -3955.65 GPRESSURE: 3599 -4410.63 -77.1846 -60.0518 -74.0481 -4416.31 -18.9033 -58.5679 -15.8169 -3948.82 ENERGY: 3599 2604.2381 3620.0113 5537.5588 9.1590 -91270.9097 2420.3557 0.0000 0.0000 0.0000 -77079.5868 0.0000 -77079.5868 -77079.5868 0.0000 -4266.2428 -4258.5853 329585.6008 -4266.2428 -4258.5853 LINE MINIMIZER REDUCING GRADIENT FROM 2734.74 TO 2.73474 PRESSURE: 3600 -4418.23 -74.6641 -59.1958 -74.6641 -4420.18 -19.1705 -59.1958 -19.1705 -3944.77 GPRESSURE: 3600 -4410.89 -76.7716 -59.0686 -74.2511 -4415 -21.2782 -58.2708 -18.0316 -3941.45 TIMING: 3600 CPU: 37.0534, 0.0100956/step Wall: 37.0534, 0.0100956/step, 0.00112173 hours remaining, 3718.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 2603.8594 3619.6591 5537.5664 9.1077 -91271.4153 2420.5805 0.0000 0.0000 0.0000 -77080.6422 0.0000 -77080.6422 -77080.6422 0.0000 -4261.0597 -4255.7826 329585.6008 -4261.0597 -4255.7826 PRESSURE: 3601 -4416.92 -75.9371 -58.1825 -75.9371 -4418.32 -20.9865 -58.1825 -20.9865 -3934.58 GPRESSURE: 3601 -4411.39 -76.3843 -58.0432 -74.4835 -4413.79 -23.5818 -57.9409 -20.1818 -3934.2 ENERGY: 3601 2604.2972 3619.5692 5537.5868 9.0743 -91271.9687 2420.8635 0.0000 0.0000 0.0000 -77080.5777 0.0000 -77080.5777 -77080.5777 0.0000 -4256.6073 -4253.1245 329585.6008 -4256.6073 -4253.1245 LINE MINIMIZER BRACKET: DX 0.000614496 0.000614496 DU -1.05547 0.0645703 DUDX -2734.74 -874.871 986.723 PRESSURE: 3602 -4417.57 -75.2287 -58.7548 -75.2287 -4419.23 -19.9827 -58.7548 -19.9827 -3940.12 GPRESSURE: 3602 -4411.1 -76.5948 -58.6182 -74.3486 -4414.41 -22.3059 -58.1326 -18.9882 -3938.19 ENERGY: 3602 2603.9539 3619.5866 5537.5739 9.0906 -91271.6491 2420.6996 0.0000 0.0000 0.0000 -77080.7445 0.0000 -77080.7445 -77080.7445 0.0000 -4258.9734 -4254.5686 329585.6008 -4258.9734 -4254.5686 LINE MINIMIZER BRACKET: DX 0.000274302 0.000340194 DU -0.102321 0.166892 DUDX -874.871 -44.1653 986.723 PRESSURE: 3603 -4417.49 -75.3079 -58.6934 -75.3079 -4419.14 -20.0844 -58.6934 -20.0844 -3939.56 GPRESSURE: 3603 -4411.13 -76.5821 -58.557 -74.3704 -4414.36 -22.4334 -58.1087 -19.1074 -3937.78 ENERGY: 3603 2603.9770 3619.5812 5537.5750 9.0887 -91271.6837 2420.7152 0.0000 0.0000 0.0000 -77080.7466 0.0000 -77080.7466 -77080.7466 0.0000 -4258.7306 -4254.4257 329585.6008 -4258.7306 -4254.4257 LINE MINIMIZER BRACKET: DX 3.40194e-05 0.000306174 DU -0.002091 0.168983 DUDX -44.1653 58.8677 986.723 PRESSURE: 3604 -4417.51 -75.2885 -58.7063 -75.2885 -4419.16 -20.0612 -58.7063 -20.0612 -3939.7 GPRESSURE: 3604 -4411.13 -76.5852 -58.5699 -74.3651 -4414.37 -22.4039 -58.113 -19.0805 -3937.89 ENERGY: 3604 2603.9711 3619.5825 5537.5747 9.0892 -91271.6759 2420.7113 0.0000 0.0000 0.0000 -77080.7471 0.0000 -77080.7471 -77080.7471 0.0000 -4258.7906 -4254.4613 329585.6008 -4258.7906 -4254.4613 LINE MINIMIZER BRACKET: DX 2.56981e-05 8.32128e-06 DU -0.002598 0.000507004 DUDX -44.1653 33.6784 58.8677 PRESSURE: 3605 -4417.51 -75.2824 -58.7109 -75.2824 -4419.16 -20.0533 -58.7109 -20.0533 -3939.75 GPRESSURE: 3605 -4411.11 -76.5879 -58.5743 -74.3642 -4414.37 -22.3934 -58.1136 -19.0707 -3937.93 ENERGY: 3605 2603.9689 3619.5829 5537.5746 9.0894 -91271.6688 2420.7098 0.0000 0.0000 0.0000 -77080.7431 0.0000 -77080.7431 -77080.7431 0.0000 -4258.8088 -4254.4702 329585.6008 -4258.8088 -4254.4702 LINE MINIMIZER BRACKET: DX 3.21079e-06 8.32128e-06 DU -0.0040079 0.000507004 DUDX 23.9556 33.6784 58.8677 PRESSURE: 3606 -4417.51 -75.2885 -58.7063 -75.2885 -4419.16 -20.0612 -58.7063 -20.0612 -3939.7 GPRESSURE: 3606 -4411.13 -76.5852 -58.5699 -74.3651 -4414.37 -22.4039 -58.113 -19.0805 -3937.89 ENERGY: 3606 2603.9711 3619.5825 5537.5747 9.0892 -91271.6759 2420.7113 0.0000 0.0000 0.0000 -77080.7471 0.0000 -77080.7471 -77080.7471 0.0000 -4258.7906 -4254.4613 329585.6008 -4258.7906 -4254.4613 LINE MINIMIZER REDUCING GRADIENT FROM 2352.69 TO 2.35269 PRESSURE: 3607 -4415.53 -75.4015 -58.2705 -75.4015 -4417.91 -20.095 -58.2705 -20.095 -3940.51 GPRESSURE: 3607 -4411.08 -76.5149 -58.1666 -74.2778 -4413.87 -22.722 -58.0895 -19.2263 -3939.49 ENERGY: 3607 2603.8857 3619.5099 5537.5598 9.0821 -91272.2967 2420.8591 0.0000 0.0000 0.0000 -77081.4000 0.0000 -77081.4000 -77081.4000 0.0000 -4257.9832 -4254.8122 329585.6008 -4257.9832 -4254.8122 PRESSURE: 3608 -4413.63 -75.5082 -57.7935 -75.5082 -4416.77 -20.1093 -57.7935 -20.1093 -3941.55 GPRESSURE: 3608 -4411 -76.4426 -57.7272 -74.1844 -4413.33 -23.0235 -58.0294 -19.3541 -3941.19 ENERGY: 3608 2603.9338 3619.4892 5537.5473 9.0774 -91272.9170 2421.0190 0.0000 0.0000 0.0000 -77081.8503 0.0000 -77081.8503 -77081.8503 0.0000 -4257.3143 -4255.1723 329585.6008 -4257.3143 -4255.1723 PRESSURE: 3609 -4410.35 -75.6021 -56.9231 -75.6021 -4414.97 -20.2383 -56.9231 -20.2383 -3943.99 GPRESSURE: 3609 -4410.99 -76.191 -56.9377 -73.8882 -4412.35 -23.7367 -57.998 -19.7271 -3944.56 ENERGY: 3609 2604.4305 3619.6032 5537.5296 9.0751 -91274.1953 2421.3754 0.0000 0.0000 0.0000 -77082.1815 0.0000 -77082.1815 -77082.1815 0.0000 -4256.4384 -4255.9689 329585.6008 -4256.4384 -4255.9689 PRESSURE: 3610 -4405.73 -75.7926 -55.1203 -75.7926 -4413.22 -20.3927 -55.1203 -20.3927 -3950.56 GPRESSURE: 3610 -4411.38 -75.7481 -55.3255 -73.3472 -4410.66 -25.1019 -57.9143 -20.4128 -3951.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2607.0311 3620.4540 5537.5232 9.0995 -91276.8814 2422.2371 0.0000 0.0000 0.0000 -77080.5365 0.0000 -77080.5365 -77080.5365 0.0000 -4256.5060 -4257.8412 329585.6008 -4256.5060 -4257.8412 LINE MINIMIZER BRACKET: DX 0.000652231 0.00130446 DU -0.331191 1.64498 DUDX -1144.75 66.1665 2500.02 PRESSURE: 3611 -4410.65 -75.5811 -57.0099 -75.5811 -4415.13 -20.2125 -57.0099 -20.2125 -3943.7 GPRESSURE: 3611 -4410.99 -76.2047 -57.0149 -73.9057 -4412.45 -23.6508 -58.0017 -19.6765 -3944.2 ENERGY: 3611 2604.3568 3619.5825 5537.5310 9.0749 -91274.0625 2421.3376 0.0000 0.0000 0.0000 -77082.1798 0.0000 -77082.1798 -77082.1798 0.0000 -4256.4950 -4255.8811 329585.6008 -4256.4950 -4255.8811 LINE MINIMIZER BRACKET: DX 6.52231e-05 0.00130446 DU -0.00167271 1.64498 DUDX -55.123 66.1665 2500.02 PRESSURE: 3612 -4410.46 -75.5974 -56.9449 -75.5974 -4415.02 -20.2243 -56.9449 -20.2243 -3943.89 GPRESSURE: 3612 -4410.99 -76.1981 -56.9563 -73.8976 -4412.38 -23.7008 -57.9897 -19.7038 -3944.44 ENERGY: 3612 2604.4033 3619.5955 5537.5301 9.0750 -91274.1447 2421.3617 0.0000 0.0000 0.0000 -77082.1790 0.0000 -77082.1790 -77082.1790 0.0000 -4256.4549 -4255.9341 329585.6008 -4256.4549 -4255.9341 LINE MINIMIZER BRACKET: DX 2.35022e-05 0.00130446 DU -0.00244176 1.64498 DUDX 22.4281 66.1665 2500.02 PRESSURE: 3613 -4410.35 -75.6021 -56.9231 -75.6021 -4414.97 -20.2383 -56.9231 -20.2383 -3943.99 GPRESSURE: 3613 -4410.99 -76.191 -56.9377 -73.8882 -4412.35 -23.7367 -57.998 -19.7271 -3944.56 ENERGY: 3613 2604.4305 3619.6032 5537.5296 9.0751 -91274.1953 2421.3754 0.0000 0.0000 0.0000 -77082.1815 0.0000 -77082.1815 -77082.1815 0.0000 -4256.4384 -4255.9689 329585.6008 -4256.4384 -4255.9689 LINE MINIMIZER REDUCING GRADIENT FROM 2445.31 TO 2.44531 PRESSURE: 3614 -4406.38 -75.6203 -55.4875 -75.6203 -4408.8 -20.2296 -55.4875 -20.2296 -3944.62 GPRESSURE: 3614 -4408.44 -75.8416 -55.9743 -74.1765 -4407.32 -22.9778 -57.3286 -19.4925 -3945.17 ENERGY: 3614 2604.7007 3619.5603 5537.4678 9.0836 -91275.5880 2421.4208 0.0000 0.0000 0.0000 -77083.3547 0.0000 -77083.3547 -77083.3547 0.0000 -4253.2664 -4253.6452 329585.6008 -4253.2664 -4253.6452 PRESSURE: 3615 -4402.95 -75.5519 -54.0082 -75.5519 -4403.32 -20.1686 -54.0082 -20.1686 -3945.71 GPRESSURE: 3615 -4405.91 -75.4309 -54.9691 -74.3976 -4402.45 -22.1855 -56.6201 -19.2352 -3945.72 ENERGY: 3615 2605.5023 3619.6945 5537.4154 9.1004 -91276.9752 2421.5179 0.0000 0.0000 0.0000 -77083.7447 0.0000 -77083.7447 -77083.7447 0.0000 -4250.6592 -4251.3620 329585.6008 -4250.6592 -4251.3620 PRESSURE: 3616 -4397.81 -75.1936 -51.097 -75.1936 -4394.3 -20.1184 -51.097 -20.1184 -3949.57 GPRESSURE: 3616 -4401.02 -74.4578 -53.0255 -74.6919 -4393.01 -20.7203 -55.2541 -18.8469 -3946.98 ENERGY: 3616 2608.6996 3620.4945 5537.3393 9.1588 -91279.8097 2421.8704 0.0000 0.0000 0.0000 -77082.2472 0.0000 -77082.2472 -77082.2472 0.0000 -4247.2263 -4247.0028 329585.6008 -4247.2263 -4247.0028 LINE MINIMIZER BRACKET: DX 0.000625639 0.00125128 DU -0.389963 1.4975 DUDX -1233.41 -20.4185 2413.25 PRESSURE: 3617 -4402.31 -75.5177 -53.723 -75.5177 -4402.24 -20.1776 -53.723 -20.1776 -3945.99 GPRESSURE: 3617 -4405.39 -75.3311 -54.7791 -74.4244 -4401.43 -22.0491 -56.4872 -19.2057 -3945.83 ENERGY: 3617 2605.7264 3619.7426 5537.4061 9.1048 -91277.2302 2421.5435 0.0000 0.0000 0.0000 -77083.7068 0.0000 -77083.7068 -77083.7068 0.0000 -4250.1799 -4250.8836 329585.6008 -4250.1799 -4250.8836 LINE MINIMIZER BRACKET: DX 0.000625639 0.000125128 DU -0.389963 0.0379278 DUDX -1233.41 -20.4185 222.436 PRESSURE: 3618 -4402.88 -75.5467 -53.9758 -75.5467 -4403.19 -20.1672 -53.9758 -20.1672 -3945.73 GPRESSURE: 3618 -4405.86 -75.419 -54.9462 -74.3982 -4402.33 -22.1694 -56.6035 -19.2296 -3945.72 ENERGY: 3618 2605.5238 3619.6990 5537.4145 9.1008 -91276.9921 2421.5203 0.0000 0.0000 0.0000 -77083.7337 0.0000 -77083.7337 -77083.7337 0.0000 -4250.6002 -4251.3041 329585.6008 -4250.6002 -4251.3041 LINE MINIMIZER BRACKET: DX 0.000625639 1.25128e-05 DU -0.389963 0.0109767 DUDX -1233.41 -20.4185 3.86333 PRESSURE: 3619 -4402.94 -75.5536 -54.0058 -75.5536 -4403.31 -20.1679 -54.0058 -20.1679 -3945.71 GPRESSURE: 3619 -4405.91 -75.4321 -54.9677 -74.3997 -4402.44 -22.1833 -56.6194 -19.234 -3945.72 ENERGY: 3619 2605.5045 3619.6950 5537.4153 9.1004 -91276.9768 2421.5181 0.0000 0.0000 0.0000 -77083.7435 0.0000 -77083.7435 -77083.7435 0.0000 -4250.6531 -4251.3561 329585.6008 -4250.6531 -4251.3561 LINE MINIMIZER BRACKET: DX 0.000625639 1.25128e-06 DU -0.389963 0.0012187 DUDX -1233.41 -20.4185 -17.9867 PRESSURE: 3620 -4402.95 -75.5519 -54.0082 -75.5519 -4403.32 -20.1686 -54.0082 -20.1686 -3945.71 GPRESSURE: 3620 -4405.91 -75.4309 -54.9691 -74.3976 -4402.45 -22.1855 -56.6201 -19.2352 -3945.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2605.5023 3619.6945 5537.4154 9.1004 -91276.9752 2421.5179 0.0000 0.0000 0.0000 -77083.7447 0.0000 -77083.7447 -77083.7447 0.0000 -4250.6592 -4251.3620 329585.6008 -4250.6592 -4251.3620 LINE MINIMIZER REDUCING GRADIENT FROM 2770.79 TO 2.77079 PRESSURE: 3621 -4405.69 -77.3259 -53.3569 -77.3259 -4405.89 -21.4678 -53.3569 -21.4678 -3940.46 GPRESSURE: 3621 -4409.77 -75.7238 -54.061 -75.7081 -4406.61 -23.0211 -56.0404 -20.4431 -3941.35 ENERGY: 3621 2605.1842 3619.5777 5537.3454 9.1310 -91277.6693 2421.5817 0.0000 0.0000 0.0000 -77084.8493 0.0000 -77084.8493 -77084.8493 0.0000 -4250.6792 -4252.5752 329585.6008 -4250.6792 -4252.5752 PRESSURE: 3622 -4409.1 -79.1211 -52.7463 -79.1211 -4409.2 -22.7608 -52.7463 -22.7608 -3935.89 GPRESSURE: 3622 -4413.75 -76.0652 -53.1979 -77.0613 -4410.91 -23.8637 -55.5113 -21.6642 -3937.1 ENERGY: 3622 2605.6485 3619.6708 5537.2862 9.1779 -91278.4010 2421.7022 0.0000 0.0000 0.0000 -77084.9153 0.0000 -77084.9153 -77084.9153 0.0000 -4251.3947 -4253.9187 329585.6008 -4251.3947 -4253.9187 PRESSURE: 3623 -4418 -82.7235 -51.622 -82.7235 -4417.91 -25.1548 -51.622 -25.1548 -3928.56 GPRESSURE: 3623 -4422.1 -76.8207 -51.5997 -79.8224 -4419.84 -25.3759 -54.5765 -23.942 -3928.76 ENERGY: 3623 2608.9305 3620.4878 5537.2005 9.3209 -91279.9042 2422.1177 0.0000 0.0000 0.0000 -77081.8468 0.0000 -77081.8468 -77081.8468 0.0000 -4254.8229 -4256.9006 329585.6008 -4254.8229 -4256.9006 LINE MINIMIZER BRACKET: DX 0.000592836 0.00118567 DU -0.0660374 3.06847 DUDX -992.149 790.433 4372.23 PRESSURE: 3624 -4407.52 -78.3148 -53.0204 -78.3148 -4407.65 -22.2015 -53.0204 -22.2015 -3937.86 GPRESSURE: 3624 -4411.99 -75.8962 -53.5805 -76.444 -4408.99 -23.5012 -55.7468 -21.1347 -3939 ENERGY: 3624 2605.3486 3619.6042 5537.3108 9.1553 -91278.0882 2421.6424 0.0000 0.0000 0.0000 -77085.0269 0.0000 -77085.0269 -77085.0269 0.0000 -4251.0102 -4253.3291 329585.6008 -4251.0102 -4253.3291 LINE MINIMIZER BRACKET: DX 0.000333031 0.000259805 DU -0.17758 0.111542 DUDX -992.149 8.60744 790.433 PRESSURE: 3625 -4407.33 -78.226 -53.0627 -78.226 -4407.45 -22.1233 -53.0627 -22.1233 -3938.1 GPRESSURE: 3625 -4411.77 -75.8894 -53.6389 -76.381 -4408.74 -23.448 -55.7847 -21.0603 -3939.22 ENERGY: 3625 2605.3211 3619.5985 5537.3141 9.1526 -91278.0391 2421.6355 0.0000 0.0000 0.0000 -77085.0172 0.0000 -77085.0172 -77085.0172 0.0000 -4250.9595 -4253.2438 329585.6008 -4250.9595 -4253.2438 LINE MINIMIZER BRACKET: DX 3.33031e-05 0.000259805 DU -0.00963414 0.111542 DUDX -91.5678 8.60744 790.433 PRESSURE: 3626 -4407.51 -78.3065 -53.0241 -78.3065 -4407.63 -22.1926 -53.0241 -22.1926 -3937.89 GPRESSURE: 3626 -4411.97 -75.8962 -53.5856 -76.4385 -4408.97 -23.495 -55.75 -21.1262 -3939.03 ENERGY: 3626 2605.3458 3619.6036 5537.3112 9.1550 -91278.0864 2421.6417 0.0000 0.0000 0.0000 -77085.0292 0.0000 -77085.0292 -77085.0292 0.0000 -4251.0086 -4253.3241 329585.6008 -4251.0086 -4253.3241 LINE MINIMIZER BRACKET: DX 2.99728e-05 3.33031e-06 DU -0.0119761 0.002342 DUDX -91.5678 -1.41676 8.60744 LINE MINIMIZER REDUCING GRADIENT FROM 2715.69 TO 2.71569 PRESSURE: 3627 -4405.22 -79.0606 -52.8351 -79.0606 -4405.27 -23.3238 -52.8351 -23.3238 -3940.68 GPRESSURE: 3627 -4410.99 -76.2633 -52.2075 -76.9384 -4407.82 -24.8982 -54.7608 -22.8146 -3940.35 ENERGY: 3627 2604.5359 3619.1190 5537.2363 9.1975 -91278.2993 2421.9872 0.0000 0.0000 0.0000 -77086.2234 0.0000 -77086.2234 -77086.2234 0.0000 -4250.3912 -4253.0525 329585.6008 -4250.3912 -4253.0525 PRESSURE: 3628 -4403.63 -79.8253 -52.7109 -79.8253 -4403.54 -24.3345 -52.7109 -24.3345 -3944.12 GPRESSURE: 3628 -4410.13 -76.6676 -50.9017 -77.4655 -4406.71 -26.19 -53.8407 -24.3914 -3941.77 ENERGY: 3628 2604.3174 3618.8309 5537.1709 9.2492 -91278.5484 2422.3884 0.0000 0.0000 0.0000 -77086.5916 0.0000 -77086.5916 -77086.5916 0.0000 -4250.4315 -4252.8744 329585.6008 -4250.4315 -4252.8744 PRESSURE: 3629 -4402.34 -81.1653 -52.4212 -81.1653 -4401.79 -26.5168 -52.4212 -26.5168 -3952.72 GPRESSURE: 3629 -4408.64 -77.3553 -48.2607 -78.3822 -4404.48 -28.9434 -51.9689 -27.7424 -3944.68 ENERGY: 3629 2605.6535 3618.8441 5537.0686 9.3801 -91278.9879 2423.3631 0.0000 0.0000 0.0000 -77084.6785 0.0000 -77084.6785 -77084.6785 0.0000 -4252.2825 -4252.5973 329585.6008 -4252.2825 -4252.5973 LINE MINIMIZER BRACKET: DX 0.000591459 0.00118292 DU -0.368248 1.91317 DUDX -1288.85 138.845 3002.17 PRESSURE: 3630 -4403.75 -79.7383 -52.7209 -79.7383 -4403.7 -24.2498 -52.7209 -24.2498 -3943.75 GPRESSURE: 3630 -4410.21 -76.6154 -51.0294 -77.4022 -4406.84 -26.0766 -53.9308 -24.2493 -3941.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2604.3126 3618.8509 5537.1770 9.2436 -91278.5240 2422.3458 0.0000 0.0000 0.0000 -77086.5941 0.0000 -77086.5941 -77086.5941 0.0000 -4250.4003 -4252.8908 329585.6008 -4250.4003 -4252.8908 LINE MINIMIZER BRACKET: DX 0.000532313 5.91459e-05 DU -0.370759 0.00251116 DUDX -1288.85 -4.08431 138.845 PRESSURE: 3631 -4403.73 -79.7572 -52.7253 -79.7572 -4403.68 -24.2507 -52.7253 -24.2507 -3943.79 GPRESSURE: 3631 -4410.19 -76.6308 -51.0222 -77.4182 -4406.82 -26.0801 -53.9272 -24.2561 -3941.64 ENERGY: 3631 2604.3128 3618.8488 5537.1764 9.2441 -91278.5231 2422.3500 0.0000 0.0000 0.0000 -77086.5909 0.0000 -77086.5909 -77086.5909 0.0000 -4250.3992 -4252.8853 329585.6008 -4250.3992 -4252.8853 LINE MINIMIZER BRACKET: DX 0.000532313 5.91459e-06 DU -0.370759 0.00322496 DUDX -1288.85 -4.08431 10.2951 PRESSURE: 3632 -4403.75 -79.7402 -52.7204 -79.7402 -4403.7 -24.2513 -52.7204 -24.2513 -3943.76 GPRESSURE: 3632 -4410.21 -76.617 -51.0278 -77.4038 -4406.83 -26.0783 -53.9296 -24.2513 -3941.63 ENERGY: 3632 2604.3126 3618.8507 5537.1770 9.2436 -91278.5246 2422.3462 0.0000 0.0000 0.0000 -77086.5945 0.0000 -77086.5945 -77086.5945 0.0000 -4250.4012 -4252.8912 329585.6008 -4250.4012 -4252.8912 LINE MINIMIZER BRACKET: DX 5.91459e-07 5.32313e-06 DU -0.000389539 0.0036145 DUDX -4.08431 -2.65056 10.2951 LINE MINIMIZER REDUCING GRADIENT FROM 2449.09 TO 2.44909 PRESSURE: 3633 -4406.17 -76.8835 -53.2176 -76.8835 -4406.09 -22.8242 -53.2176 -22.8242 -3943.91 GPRESSURE: 3633 -4411.06 -75.6926 -51.9245 -76.5402 -4407.78 -24.6513 -54.3501 -23.5718 -3940.34 ENERGY: 3633 2604.3746 3618.6470 5537.1136 9.2341 -91279.4230 2422.3926 0.0000 0.0000 0.0000 -77087.6611 0.0000 -77087.6611 -77087.6611 0.0000 -4252.0595 -4253.0611 329585.6008 -4252.0595 -4253.0611 PRESSURE: 3634 -4409.29 -73.9384 -53.7302 -73.9384 -4409.16 -21.4784 -53.7302 -21.4784 -3944.75 GPRESSURE: 3634 -4412.11 -74.7111 -52.8312 -75.6073 -4408.88 -23.3069 -54.7873 -22.9777 -3939.25 ENERGY: 3634 2604.9312 3618.6278 5537.0600 9.2334 -91280.4396 2422.4867 0.0000 0.0000 0.0000 -77088.1006 0.0000 -77088.1006 -77088.1006 0.0000 -4254.3997 -4253.4123 329585.6008 -4254.3997 -4253.4123 PRESSURE: 3635 -4417.17 -67.933 -54.7132 -67.933 -4417.19 -18.7855 -54.7132 -18.7855 -3948.05 GPRESSURE: 3635 -4414.34 -72.7017 -54.5981 -73.7026 -4411.39 -20.6245 -55.6072 -21.7983 -3937.23 ENERGY: 3635 2607.5322 3619.1423 5536.9821 9.2585 -91282.5560 2422.8240 0.0000 0.0000 0.0000 -77086.8169 0.0000 -77086.8169 -77086.8169 0.0000 -4260.8011 -4254.3212 329585.6008 -4260.8011 -4254.3212 LINE MINIMIZER BRACKET: DX 0.000615712 0.00123142 DU -0.439449 1.28362 DUDX -1267.06 -82.3098 2298.89 PRESSURE: 3636 -4409.96 -73.3634 -53.8116 -73.3634 -4409.89 -21.2299 -53.8116 -21.2299 -3944.99 GPRESSURE: 3636 -4412.31 -74.5308 -52.9923 -75.4391 -4409.14 -23.0587 -54.8525 -22.88 -3939.04 ENERGY: 3636 2605.1020 3618.6460 5537.0504 9.2343 -91280.6521 2422.5114 0.0000 0.0000 0.0000 -77088.1079 0.0000 -77088.1079 -77088.1079 0.0000 -4254.9436 -4253.4976 329585.6008 -4254.9436 -4253.4976 LINE MINIMIZER BRACKET: DX 0.000123142 0.00110828 DU -0.00739258 1.29102 DUDX -82.3098 154.989 2298.89 PRESSURE: 3637 -4409.7 -73.5731 -53.7828 -73.5731 -4409.62 -21.3219 -53.7828 -21.3219 -3944.9 GPRESSURE: 3637 -4412.22 -74.5986 -52.9345 -75.5009 -4409.04 -23.1505 -54.8293 -22.9176 -3939.12 ENERGY: 3637 2605.0382 3618.6386 5537.0538 9.2339 -91280.5695 2422.5023 0.0000 0.0000 0.0000 -77088.1026 0.0000 -77088.1026 -77088.1026 0.0000 -4254.7380 -4253.4594 329585.6008 -4254.7380 -4253.4594 LINE MINIMIZER BRACKET: DX 4.43809e-05 0.00110828 DU -0.00529768 1.29102 DUDX 69.4835 154.989 2298.89 PRESSURE: 3638 -4409.96 -73.3634 -53.8116 -73.3634 -4409.89 -21.2299 -53.8116 -21.2299 -3944.99 GPRESSURE: 3638 -4412.31 -74.5308 -52.9922 -75.4391 -4409.14 -23.0587 -54.8525 -22.88 -3939.04 ENERGY: 3638 2605.1020 3618.6460 5537.0504 9.2343 -91280.6521 2422.5114 0.0000 0.0000 0.0000 -77088.1079 0.0000 -77088.1079 -77088.1079 0.0000 -4254.9436 -4253.4976 329585.6008 -4254.9436 -4253.4976 LINE MINIMIZER REDUCING GRADIENT FROM 2348.11 TO 2.34811 PRESSURE: 3639 -4416.36 -74.875 -53.6722 -74.875 -4414.41 -20.5118 -53.6722 -20.5118 -3943.13 GPRESSURE: 3639 -4414.72 -76.0024 -52.5639 -77.5888 -4411.46 -22.2629 -54.2911 -22.4859 -3936.25 ENERGY: 3639 2605.2438 3618.7198 5537.0055 9.1914 -91282.0440 2422.7371 0.0000 0.0000 0.0000 -77089.1466 0.0000 -77089.1466 -77089.1466 0.0000 -4257.9648 -4254.1460 329585.6008 -4257.9648 -4254.1460 PRESSURE: 3640 -4423.39 -76.3337 -53.5092 -76.3337 -4419.4 -19.766 -53.5092 -19.766 -3941.81 GPRESSURE: 3640 -4417.28 -77.4448 -52.1041 -79.7004 -4413.73 -21.4489 -53.7027 -22.081 -3933.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2605.9695 3618.9768 5536.9718 9.1597 -91283.4343 2423.0123 0.0000 0.0000 0.0000 -77089.3442 0.0000 -77089.3442 -77089.3442 0.0000 -4261.5315 -4254.8491 329585.6008 -4261.5315 -4254.8491 PRESSURE: 3641 -4439.46 -79.2292 -53.323 -79.2292 -4431.2 -18.0918 -53.323 -18.0918 -3940.93 GPRESSURE: 3641 -4422.96 -80.3581 -51.3106 -83.9396 -4418.55 -19.6682 -52.6316 -21.1226 -3928.45 ENERGY: 3641 2609.1748 3620.0407 5536.9384 9.1301 -91286.4122 2423.7189 0.0000 0.0000 0.0000 -77087.4092 0.0000 -77087.4092 -77087.4092 0.0000 -4270.5303 -4256.6544 329585.6008 -4270.5303 -4256.6544 LINE MINIMIZER BRACKET: DX 0.000601205 0.00120241 DU -0.197638 1.93498 DUDX -984.898 380.854 3124.26 PRESSURE: 3642 -4421.45 -75.9385 -53.5368 -75.9385 -4417.99 -19.9994 -53.5368 -19.9994 -3942.08 GPRESSURE: 3642 -4416.59 -77.0526 -52.2119 -79.129 -4413.1 -21.6984 -53.8446 -22.2224 -3934.23 ENERGY: 3642 2605.7174 3618.8898 5536.9797 9.1671 -91283.0473 2422.9335 0.0000 0.0000 0.0000 -77089.3598 0.0000 -77089.3598 -77089.3598 0.0000 -4260.5044 -4254.6385 329585.6008 -4260.5044 -4254.6385 LINE MINIMIZER BRACKET: DX 0.000439864 0.00016134 DU -0.213235 0.0155971 DUDX -984.898 13.9969 380.854 PRESSURE: 3643 -4420.92 -75.8203 -53.5396 -75.8203 -4417.6 -20.0525 -53.5396 -20.0525 -3942.15 GPRESSURE: 3643 -4416.39 -76.9355 -52.2368 -78.9621 -4412.92 -21.7565 -53.8791 -22.2493 -3934.41 ENERGY: 3643 2605.6559 3618.8684 5536.9820 9.1692 -91282.9346 2422.9126 0.0000 0.0000 0.0000 -77089.3464 0.0000 -77089.3464 -77089.3464 0.0000 -4260.2229 -4254.5738 329585.6008 -4260.2229 -4254.5738 LINE MINIMIZER BRACKET: DX 4.39864e-05 0.00016134 DU -0.0134055 0.0155971 DUDX -86.0715 13.9969 380.854 PRESSURE: 3644 -4421.4 -75.9285 -53.5408 -75.9285 -4417.95 -20.0042 -53.5408 -20.0042 -3942.09 GPRESSURE: 3644 -4416.57 -77.0426 -52.218 -79.1143 -4413.08 -21.7036 -53.8517 -22.2246 -3934.25 ENERGY: 3644 2605.7111 3618.8876 5536.9800 9.1673 -91283.0361 2422.9314 0.0000 0.0000 0.0000 -77089.3587 0.0000 -77089.3587 -77089.3587 0.0000 -4260.4763 -4254.6321 329585.6008 -4260.4763 -4254.6321 LINE MINIMIZER BRACKET: DX 4.39864e-06 0.00016134 DU -0.00106789 0.0155971 DUDX 3.98922 13.9969 380.854 PRESSURE: 3645 -4421.45 -75.9385 -53.5368 -75.9385 -4417.99 -19.9994 -53.5368 -19.9994 -3942.08 GPRESSURE: 3645 -4416.59 -77.0526 -52.2119 -79.129 -4413.1 -21.6984 -53.8446 -22.2224 -3934.23 ENERGY: 3645 2605.7174 3618.8898 5536.9797 9.1671 -91283.0473 2422.9335 0.0000 0.0000 0.0000 -77089.3598 0.0000 -77089.3598 -77089.3598 0.0000 -4260.5044 -4254.6385 329585.6008 -4260.5044 -4254.6385 LINE MINIMIZER REDUCING GRADIENT FROM 2405.05 TO 2.40505 PRESSURE: 3646 -4423.01 -75.1102 -55.059 -75.1102 -4416.45 -21.0551 -55.059 -21.0551 -3942.42 GPRESSURE: 3646 -4416.67 -74.9762 -52.8336 -77.0284 -4411.42 -21.9861 -54.9982 -22.5675 -3936.39 ENERGY: 3646 2605.0961 3619.0091 5536.9573 9.1104 -91283.8556 2423.1326 0.0000 0.0000 0.0000 -77090.5501 0.0000 -77090.5501 -77090.5501 0.0000 -4260.6256 -4254.8242 329585.6008 -4260.6256 -4254.8242 PRESSURE: 3647 -4425.1 -74.3092 -56.6427 -74.3092 -4415.4 -22.1079 -56.6427 -22.1079 -3943.15 GPRESSURE: 3647 -4416.81 -72.936 -53.51 -74.9675 -4409.73 -22.2822 -56.2055 -22.9264 -3938.5 ENERGY: 3647 2605.0082 3619.3119 5536.9455 9.0662 -91284.6265 2423.3772 0.0000 0.0000 0.0000 -77090.9174 0.0000 -77090.9174 -77090.9174 0.0000 -4261.2184 -4255.0148 329585.6008 -4261.2184 -4255.0148 PRESSURE: 3648 -4430.59 -72.6793 -59.8405 -72.6793 -4414.86 -24.2331 -59.8405 -24.2331 -3946.17 GPRESSURE: 3648 -4416.99 -68.8776 -54.8713 -70.849 -4406.44 -22.9287 -58.6258 -23.6788 -3942.93 ENERGY: 3648 2606.4340 3620.4686 5536.9536 9.0158 -91286.1120 2424.0112 0.0000 0.0000 0.0000 -77089.2288 0.0000 -77089.2288 -77089.2288 0.0000 -4263.8752 -4255.4572 329585.6008 -4263.8752 -4255.4572 LINE MINIMIZER BRACKET: DX 0.000605732 0.00121146 DU -0.367279 1.68861 DUDX -1140.01 127.802 2674.79 PRESSURE: 3649 -4424.88 -74.385 -56.4888 -74.385 -4415.48 -21.9957 -56.4888 -21.9957 -3943.05 GPRESSURE: 3649 -4416.8 -73.1336 -53.447 -75.1694 -4409.9 -22.245 -56.0901 -22.8835 -3938.29 ENERGY: 3649 2604.9930 3619.2734 5536.9462 9.0701 -91284.5512 2423.3506 0.0000 0.0000 0.0000 -77090.9179 0.0000 -77090.9179 -77090.9179 0.0000 -4261.1380 -4254.9964 329585.6008 -4261.1380 -4254.9964 LINE MINIMIZER BRACKET: DX 0.000545159 6.05732e-05 DU -0.367729 0.000449249 DUDX -1140.01 0.943055 127.802 LINE MINIMIZER REDUCING GRADIENT FROM 2495.12 TO 2.49512 PRESSURE: 3650 -4422.13 -74.5989 -55.0689 -74.5989 -4414.23 -21.0884 -55.0689 -21.0884 -3935.36 GPRESSURE: 3650 -4416.46 -73.9735 -52.6941 -75.2101 -4410.73 -20.5796 -55.4553 -21.6049 -3936.27 TIMING: 3650 CPU: 37.5669, 0.0102697/step Wall: 37.5669, 0.0102698/step, 0.000998449 hours remaining, 3718.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650 2604.6888 3619.2943 5536.9062 9.0296 -91285.1203 2423.1775 0.0000 0.0000 0.0000 -77092.0238 0.0000 -77092.0238 -77092.0238 0.0000 -4257.2429 -4254.4868 329585.6008 -4257.2429 -4254.4868 PRESSURE: 3651 -4419.84 -74.8547 -53.6483 -74.8547 -4413.54 -20.029 -53.6483 -20.029 -3928.2 GPRESSURE: 3651 -4416.1 -74.8786 -51.9363 -75.3138 -4411.62 -18.7681 -54.8124 -20.1789 -3934.31 ENERGY: 3651 2604.9184 3619.5009 5536.8749 8.9973 -91285.6837 2423.0536 0.0000 0.0000 0.0000 -77092.3387 0.0000 -77092.3387 -77092.3387 0.0000 -4253.8597 -4254.0129 329585.6008 -4253.8597 -4254.0129 PRESSURE: 3652 -4416.78 -75.2436 -50.8377 -75.2436 -4413.63 -17.9335 -50.8377 -17.9335 -3915.29 GPRESSURE: 3652 -4415.48 -76.6259 -50.4468 -75.4445 -4413.4 -15.1761 -53.541 -17.3692 -3930.45 ENERGY: 3652 2606.9801 3620.4716 5536.8384 8.9564 -91286.7510 2422.9636 0.0000 0.0000 0.0000 -77090.5409 0.0000 -77090.5409 -77090.5409 0.0000 -4248.5666 -4253.1094 329585.6008 -4248.5666 -4253.1094 LINE MINIMIZER BRACKET: DX 0.000589594 0.00117919 DU -0.314911 1.79777 DUDX -1200.56 97.5887 2708.35 PRESSURE: 3653 -4420 -74.8302 -53.7746 -74.8302 -4413.61 -20.135 -53.7746 -20.135 -3928.89 GPRESSURE: 3653 -4416.09 -74.7886 -51.9978 -75.3042 -4411.55 -18.9491 -54.8611 -20.32 -3934.51 ENERGY: 3653 2604.8714 3619.4719 5536.8776 9.0001 -91285.6195 2423.0637 0.0000 0.0000 0.0000 -77092.3348 0.0000 -77092.3348 -77092.3348 0.0000 -4254.1656 -4254.0500 329585.6008 -4254.1656 -4254.0500 LINE MINIMIZER BRACKET: DX 5.89594e-05 0.00117919 DU -0.00391317 1.79777 DUDX -32.3169 97.5887 2708.35 PRESSURE: 3654 -4419.9 -74.8514 -53.6894 -74.8514 -4413.58 -20.0531 -53.6894 -20.0531 -3928.41 GPRESSURE: 3654 -4416.11 -74.856 -51.9584 -75.3149 -4411.62 -18.8159 -54.8301 -20.2137 -3934.39 ENERGY: 3654 2604.9038 3619.4921 5536.8757 8.9981 -91285.6770 2423.0566 0.0000 0.0000 0.0000 -77092.3507 0.0000 -77092.3507 -77092.3507 0.0000 -4253.9647 -4254.0385 329585.6008 -4253.9647 -4254.0385 LINE MINIMIZER BRACKET: DX 4.14131e-05 1.75464e-05 DU -0.015931 0.0120179 DUDX -32.3169 58.9115 97.5887 PRESSURE: 3655 -4419.9 -74.8398 -53.6956 -74.8398 -4413.59 -20.0633 -53.6956 -20.0633 -3928.46 GPRESSURE: 3655 -4416.1 -74.8395 -51.96 -75.3041 -4411.62 -18.8311 -54.8309 -20.2266 -3934.4 ENERGY: 3655 2604.9005 3619.4900 5536.8759 8.9983 -91285.6704 2423.0573 0.0000 0.0000 0.0000 -77092.3485 0.0000 -77092.3485 -77092.3485 0.0000 -4253.9837 -4254.0388 329585.6008 -4253.9837 -4254.0388 LINE MINIMIZER BRACKET: DX 4.14131e-06 1.75464e-05 DU -0.00225899 0.0120179 DUDX 49.8172 58.9115 97.5887 PRESSURE: 3656 -4419.9 -74.8514 -53.6894 -74.8514 -4413.58 -20.0531 -53.6894 -20.0531 -3928.41 GPRESSURE: 3656 -4416.11 -74.856 -51.9584 -75.3149 -4411.62 -18.8159 -54.8301 -20.2137 -3934.39 ENERGY: 3656 2604.9038 3619.4921 5536.8757 8.9981 -91285.6770 2423.0566 0.0000 0.0000 0.0000 -77092.3507 0.0000 -77092.3507 -77092.3507 0.0000 -4253.9647 -4254.0385 329585.6008 -4253.9647 -4254.0385 LINE MINIMIZER REDUCING GRADIENT FROM 2732.94 TO 2.73294 PRESSURE: 3657 -4415.44 -73.4961 -54.9706 -73.4961 -4408.16 -20.3723 -54.9706 -20.3723 -3930.21 GPRESSURE: 3657 -4413.36 -74.6442 -53.3125 -74.1996 -4407.53 -19.8371 -55.6927 -21.4733 -3935.51 ENERGY: 3657 2604.9004 3619.5690 5536.8150 9.0017 -91286.9261 2423.2259 0.0000 0.0000 0.0000 -77093.4142 0.0000 -77093.4142 -77093.4142 0.0000 -4251.2696 -4252.1331 329585.6008 -4251.2696 -4252.1331 PRESSURE: 3658 -4411.5 -72.176 -56.2492 -72.176 -4403.3 -20.6743 -56.2492 -20.6743 -3932.57 GPRESSURE: 3658 -4410.62 -74.488 -54.657 -73.1314 -4403.44 -20.8551 -56.5473 -22.7292 -3936.68 ENERGY: 3658 2605.4433 3619.8119 5536.7624 9.0127 -91288.1688 2423.4559 0.0000 0.0000 0.0000 -77093.6827 0.0000 -77093.6827 -77093.6827 0.0000 -4249.1237 -4250.2478 329585.6008 -4249.1237 -4250.2478 PRESSURE: 3659 -4405.69 -69.5461 -58.8415 -69.5461 -4395.68 -21.2169 -58.8415 -21.2169 -3939.26 GPRESSURE: 3659 -4405.67 -74.2163 -57.3684 -71.0485 -4395.7 -22.8641 -58.2841 -25.2171 -3939.46 ENERGY: 3659 2608.1704 3620.7961 5536.6816 9.0569 -91290.9900 2424.1134 0.0000 0.0000 0.0000 -77092.1716 0.0000 -77092.1716 -77092.1716 0.0000 -4246.8785 -4246.9434 329585.6008 -4246.8785 -4246.9434 LINE MINIMIZER BRACKET: DX 0.00055233 0.00110466 DU -0.268496 1.51107 DUDX -1355.41 28.3187 2817.71 PRESSURE: 3660 -4411.88 -72.2965 -56.1323 -72.2965 -4403.74 -20.6419 -56.1323 -20.6419 -3932.32 GPRESSURE: 3660 -4410.91 -74.4906 -54.5335 -73.2253 -4403.83 -20.7513 -56.474 -22.6003 -3936.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2605.3644 3619.7801 5536.7673 9.0112 -91288.0450 2423.4301 0.0000 0.0000 0.0000 -77093.6919 0.0000 -77093.6919 -77093.6919 0.0000 -4249.3139 -4250.4360 329585.6008 -4249.3139 -4250.4360 LINE MINIMIZER BRACKET: DX 0.000497097 5.5233e-05 DU -0.277741 0.00924526 DUDX -1355.41 -110.274 28.3187 PRESSURE: 3661 -4411.79 -72.2764 -56.1526 -72.2764 -4403.65 -20.6453 -56.1526 -20.6453 -3932.36 GPRESSURE: 3661 -4410.84 -74.494 -54.5549 -73.21 -4403.75 -20.7688 -56.4856 -22.6232 -3936.58 ENERGY: 3661 2605.3797 3619.7863 5536.7663 9.0115 -91288.0614 2423.4351 0.0000 0.0000 0.0000 -77093.6825 0.0000 -77093.6825 -77093.6825 0.0000 -4249.2661 -4250.3890 329585.6008 -4249.2661 -4250.3890 LINE MINIMIZER BRACKET: DX 0.000497097 1.0968e-05 DU -0.277741 0.00939287 DUDX -1355.41 -110.274 -82.7556 PRESSURE: 3662 -4411.88 -72.2965 -56.1323 -72.2965 -4403.74 -20.6419 -56.1323 -20.6419 -3932.32 GPRESSURE: 3662 -4410.91 -74.4906 -54.5335 -73.2253 -4403.83 -20.7513 -56.474 -22.6002 -3936.57 ENERGY: 3662 2605.3644 3619.7801 5536.7673 9.0112 -91288.0450 2423.4301 0.0000 0.0000 0.0000 -77093.6919 0.0000 -77093.6919 -77093.6919 0.0000 -4249.3139 -4250.4360 329585.6008 -4249.3139 -4250.4360 LINE MINIMIZER REDUCING GRADIENT FROM 2839.57 TO 2.83957 PRESSURE: 3663 -4412.92 -72.149 -56.4005 -72.149 -4406.17 -20.226 -56.4005 -20.226 -3939.45 GPRESSURE: 3663 -4410.91 -74.1326 -54.0187 -72.482 -4405.33 -21.0286 -55.6227 -22.5986 -3940.14 ENERGY: 3663 2605.2621 3619.9617 5536.7211 9.0404 -91289.8444 2423.9419 0.0000 0.0000 0.0000 -77094.9173 0.0000 -77094.9173 -77094.9173 0.0000 -4252.8459 -4252.1299 329585.6008 -4252.8459 -4252.1299 PRESSURE: 3664 -4414.45 -72.065 -56.7447 -72.065 -4409.17 -19.8191 -56.7447 -19.8191 -3947.17 GPRESSURE: 3664 -4410.91 -73.8515 -53.5735 -71.8107 -4406.86 -21.323 -54.8404 -22.6216 -3943.81 ENERGY: 3664 2605.7068 3620.3087 5536.6846 9.0803 -91291.6542 2424.5181 0.0000 0.0000 0.0000 -77095.3557 0.0000 -77095.3557 -77095.3557 0.0000 -4256.9305 -4253.8564 329585.6008 -4256.9305 -4253.8564 PRESSURE: 3665 -4419.08 -71.9198 -57.4626 -71.9198 -4416.83 -18.775 -57.4626 -18.775 -3964.28 GPRESSURE: 3665 -4410.95 -73.3402 -52.6961 -70.5054 -4409.89 -21.7202 -53.2835 -22.4707 -3951.27 ENERGY: 3665 2608.2414 3621.4995 5536.6405 9.1924 -91295.2992 2425.8821 0.0000 0.0000 0.0000 -77093.8433 0.0000 -77093.8433 -77093.8433 0.0000 -4266.7308 -4257.3671 329585.6008 -4266.7308 -4257.3671 LINE MINIMIZER BRACKET: DX 0.000554715 0.00110943 DU -0.43845 1.51243 DUDX -1453.87 -60.6706 2754.55 PRESSURE: 3666 -4414.81 -72.0534 -56.7993 -72.0534 -4409.84 -19.729 -56.7993 -19.729 -3948.8 GPRESSURE: 3666 -4410.9 -73.8036 -53.4702 -71.6812 -4407.16 -21.3766 -54.6692 -22.6178 -3944.56 ENERGY: 3666 2605.8614 3620.3980 5536.6784 9.0896 -91292.0203 2424.6414 0.0000 0.0000 0.0000 -77095.3514 0.0000 -77095.3514 -77095.3514 0.0000 -4257.8167 -4254.2086 329585.6008 -4257.8167 -4254.2086 LINE MINIMIZER BRACKET: DX 0.000554715 0.000110943 DU -0.43845 0.00428787 DUDX -1453.87 -60.6706 218.961 PRESSURE: 3667 -4414.56 -72.0601 -56.7621 -72.0601 -4409.37 -19.8009 -56.7621 -19.8009 -3947.65 GPRESSURE: 3667 -4410.91 -73.835 -53.5423 -71.77 -4406.95 -21.3479 -54.7883 -22.63 -3944.02 ENERGY: 3667 2605.7517 3620.3353 5536.6827 9.0831 -91291.7615 2424.5555 0.0000 0.0000 0.0000 -77095.3533 0.0000 -77095.3533 -77095.3533 0.0000 -4257.1936 -4253.9584 329585.6008 -4257.1936 -4253.9584 LINE MINIMIZER BRACKET: DX 0.000554715 3.38853e-05 DU -0.43845 0.00244431 DUDX -1453.87 -60.6706 24.7337 PRESSURE: 3668 -4414.47 -72.0663 -56.7517 -72.0663 -4409.22 -19.8149 -56.7517 -19.8149 -3947.28 GPRESSURE: 3668 -4410.9 -73.8502 -53.5697 -71.8035 -4406.87 -21.3281 -54.8314 -22.6236 -3943.86 ENERGY: 3668 2605.7169 3620.3147 5536.6841 9.0810 -91291.6757 2424.5266 0.0000 0.0000 0.0000 -77095.3525 0.0000 -77095.3525 -77095.3525 0.0000 -4256.9870 -4253.8763 329585.6008 -4256.9870 -4253.8763 LINE MINIMIZER BRACKET: DX 0.000554715 7.74006e-06 DU -0.43845 0.00325476 DUDX -1453.87 -60.6706 -41.1702 PRESSURE: 3669 -4414.45 -72.065 -56.7447 -72.065 -4409.17 -19.8191 -56.7447 -19.8191 -3947.17 GPRESSURE: 3669 -4410.91 -73.8515 -53.5735 -71.8107 -4406.86 -21.323 -54.8404 -22.6216 -3943.81 ENERGY: 3669 2605.7068 3620.3087 5536.6846 9.0803 -91291.6542 2424.5181 0.0000 0.0000 0.0000 -77095.3557 0.0000 -77095.3557 -77095.3557 0.0000 -4256.9305 -4253.8564 329585.6008 -4256.9305 -4253.8564 LINE MINIMIZER REDUCING GRADIENT FROM 2574.21 TO 2.57421 PRESSURE: 3670 -4410.58 -70.8063 -55.2935 -70.8063 -4405.75 -20.1717 -55.2935 -20.1717 -3941.01 GPRESSURE: 3670 -4407.77 -72.3446 -52.3962 -70.2052 -4403.26 -20.5252 -53.6721 -21.5846 -3939.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2605.5149 3619.7567 5536.7030 9.0867 -91292.3899 2424.8800 0.0000 0.0000 0.0000 -77096.4486 0.0000 -77096.4486 -77096.4486 0.0000 -4252.4495 -4250.2097 329585.6008 -4252.4495 -4250.2097 PRESSURE: 3671 -4407.16 -69.4816 -53.8789 -69.4816 -4402.91 -20.4361 -53.8789 -20.4361 -3935.48 GPRESSURE: 3671 -4404.6 -70.7799 -51.2491 -68.5448 -4399.75 -19.6508 -52.5327 -20.4756 -3935.54 ENERGY: 3671 2605.8213 3619.3902 5536.7306 9.1001 -91293.1706 2425.3072 0.0000 0.0000 0.0000 -77096.8212 0.0000 -77096.8212 -77096.8212 0.0000 -4248.5136 -4246.6287 329585.6008 -4248.5136 -4246.6287 PRESSURE: 3672 -4401.94 -67.0467 -51.1386 -67.0467 -4398.84 -20.9493 -51.1386 -20.9493 -3926.04 GPRESSURE: 3672 -4398.49 -67.8918 -49.0401 -65.4485 -4392.83 -17.9256 -50.3351 -18.2623 -3927.64 ENERGY: 3672 2607.9288 3619.2138 5536.8130 9.1478 -91294.8836 2426.3769 0.0000 0.0000 0.0000 -77095.4033 0.0000 -77095.4033 -77095.4033 0.0000 -4242.2755 -4239.6513 329585.6008 -4242.2755 -4239.6513 LINE MINIMIZER BRACKET: DX 0.00057162 0.00114324 DU -0.372591 1.41795 DUDX -1282.86 13.8286 2630.85 PRESSURE: 3673 -4407.47 -69.6067 -54.0229 -69.6067 -4403.15 -20.3991 -54.0229 -20.3991 -3936.01 GPRESSURE: 3673 -4404.91 -70.93 -51.3657 -68.7018 -4400.08 -19.7264 -52.6492 -20.5763 -3935.95 ENERGY: 3673 2605.7683 3619.4185 5536.7274 9.0984 -91293.0852 2425.2614 0.0000 0.0000 0.0000 -77096.8112 0.0000 -77096.8112 -77096.8112 0.0000 -4248.8766 -4246.9777 329585.6008 -4248.8766 -4246.9777 LINE MINIMIZER BRACKET: DX 5.7162e-05 0.00114324 DU -0.00998662 1.41795 DUDX -116.161 13.8286 2630.85 PRESSURE: 3674 -4407.19 -69.4927 -53.8928 -69.4927 -4402.93 -20.4327 -53.8928 -20.4327 -3935.53 GPRESSURE: 3674 -4404.63 -70.7936 -51.2604 -68.5593 -4399.78 -19.6587 -52.5436 -20.4861 -3935.58 ENERGY: 3674 2605.8158 3619.3929 5536.7303 9.0999 -91293.1637 2425.3026 0.0000 0.0000 0.0000 -77096.8223 0.0000 -77096.8223 -77096.8223 0.0000 -4248.5516 -4246.6655 329585.6008 -4248.5516 -4246.6655 LINE MINIMIZER BRACKET: DX 5.14458e-05 5.7162e-06 DU -0.0110384 0.00105182 DUDX -116.161 0.827143 13.8286 LINE MINIMIZER REDUCING GRADIENT FROM 2645.03 TO 2.64503 PRESSURE: 3675 -4404.49 -70.8556 -55.3288 -70.8556 -4402.31 -18.1879 -55.3288 -18.1879 -3942.16 GPRESSURE: 3675 -4405.3 -72.6422 -53.4487 -70.0902 -4401.17 -17.5404 -54.6572 -18.0532 -3941.44 ENERGY: 3675 2605.2770 3618.9288 5536.8027 9.1020 -91294.0633 2426.0537 0.0000 0.0000 0.0000 -77097.8991 0.0000 -77097.8991 -77097.8991 0.0000 -4249.6536 -4249.3031 329585.6008 -4249.6536 -4249.3031 PRESSURE: 3676 -4402.38 -72.2587 -56.8286 -72.2587 -4402.27 -15.9757 -56.8286 -15.9757 -3949.36 GPRESSURE: 3676 -4406.08 -74.5308 -55.6939 -71.6666 -4402.63 -15.4726 -56.8143 -15.6637 -3947.38 ENERGY: 3676 2605.2879 3618.6687 5536.8852 9.1118 -91295.0253 2426.8790 0.0000 0.0000 0.0000 -77098.1926 0.0000 -77098.1926 -77098.1926 0.0000 -4251.3378 -4252.0266 329585.6008 -4251.3378 -4252.0266 PRESSURE: 3677 -4399.69 -75.0543 -59.98 -75.0543 -4403.67 -11.2187 -59.98 -11.2187 -3965.29 GPRESSURE: 3677 -4407.68 -78.3114 -60.3099 -74.8379 -4405.42 -11.0312 -61.259 -10.5789 -3959.35 ENERGY: 3677 2606.9601 3618.7614 5537.0801 9.1550 -91296.9565 2428.7760 0.0000 0.0000 0.0000 -77096.2240 0.0000 -77096.2240 -77096.2240 0.0000 -4256.2177 -4257.4816 329585.6008 -4256.2177 -4257.4816 LINE MINIMIZER BRACKET: DX 0.000551728 0.00110346 DU -0.293485 1.96858 DUDX -1167.77 318.159 3322.76 PRESSURE: 3678 -4402.77 -72.0096 -56.5559 -72.0096 -4402.24 -16.39 -56.5559 -16.39 -3947.98 GPRESSURE: 3678 -4405.97 -74.1921 -55.2828 -71.384 -4402.35 -15.8587 -56.4183 -16.1112 -3946.27 ENERGY: 3678 2605.2441 3618.7019 5536.8690 9.1094 -91294.8549 2426.7186 0.0000 0.0000 0.0000 -77098.2119 0.0000 -77098.2119 -77098.2119 0.0000 -4250.9955 -4251.5287 329585.6008 -4250.9955 -4251.5287 LINE MINIMIZER BRACKET: DX 0.000448482 0.000103245 DU -0.312802 0.0193172 DUDX -1167.77 39.3597 318.159 PRESSURE: 3679 -4402.91 -71.9039 -56.427 -71.9039 -4402.24 -16.5896 -56.427 -16.5896 -3947.36 GPRESSURE: 3679 -4405.88 -74.0474 -55.0943 -71.2644 -4402.24 -16.0463 -56.2361 -16.3238 -3945.76 ENERGY: 3679 2605.2310 3618.7185 5536.8621 9.1084 -91294.7651 2426.6498 0.0000 0.0000 0.0000 -77098.1952 0.0000 -77098.1952 -77098.1952 0.0000 -4250.8338 -4251.2937 329585.6008 -4250.8338 -4251.2937 LINE MINIMIZER BRACKET: DX 4.48482e-05 0.000103245 DU -0.0166694 0.0193172 DUDX -81.5911 39.3597 318.159 PRESSURE: 3680 -4402.79 -71.9994 -56.5423 -71.9994 -4402.23 -16.41 -56.5423 -16.41 -3947.92 GPRESSURE: 3680 -4405.96 -74.1781 -55.2629 -71.3726 -4402.34 -15.877 -56.3994 -16.1322 -3946.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2605.2426 3618.7035 5536.8683 9.1093 -91294.8476 2426.7117 0.0000 0.0000 0.0000 -77098.2121 0.0000 -77098.2121 -77098.2121 0.0000 -4250.9811 -4251.5071 329585.6008 -4250.9811 -4251.5071 LINE MINIMIZER BRACKET: DX 4.03634e-05 4.48482e-06 DU -0.0168911 0.000221692 DUDX -81.5911 27.2639 39.3597 PRESSURE: 3681 -4402.81 -71.9905 -56.5337 -71.9905 -4402.24 -16.4257 -56.5337 -16.4257 -3947.86 GPRESSURE: 3681 -4405.96 -74.1657 -55.2487 -71.3625 -4402.33 -15.8915 -56.3859 -16.1487 -3946.17 ENERGY: 3681 2605.2413 3618.7049 5536.8677 9.1092 -91294.8411 2426.7055 0.0000 0.0000 0.0000 -77098.2124 0.0000 -77098.2124 -77098.2124 0.0000 -4250.9683 -4251.4877 329585.6008 -4250.9683 -4251.4877 LINE MINIMIZER BRACKET: DX 3.63271e-05 4.03634e-06 DU -0.0171923 0.000301177 DUDX -81.5911 16.3774 27.2639 PRESSURE: 3682 -4402.81 -71.9806 -56.5241 -71.9806 -4402.24 -16.4466 -56.5241 -16.4466 -3947.81 GPRESSURE: 3682 -4405.95 -74.1529 -55.2347 -71.3513 -4402.32 -15.9118 -56.3721 -16.1708 -3946.13 ENERGY: 3682 2605.2402 3618.7063 5536.8671 9.1091 -91294.8334 2426.6999 0.0000 0.0000 0.0000 -77098.2108 0.0000 -77098.2108 -77098.2108 0.0000 -4250.9547 -4251.4681 329585.6008 -4250.9547 -4251.4681 LINE MINIMIZER BRACKET: DX 3.63271e-06 4.03634e-06 DU -0.0016359 0.000301177 DUDX 6.58685 16.3774 27.2639 PRESSURE: 3683 -4402.81 -71.9905 -56.5337 -71.9905 -4402.24 -16.4257 -56.5337 -16.4257 -3947.86 GPRESSURE: 3683 -4405.96 -74.1658 -55.2487 -71.3625 -4402.33 -15.8915 -56.3859 -16.1487 -3946.17 ENERGY: 3683 2605.2413 3618.7049 5536.8677 9.1092 -91294.8411 2426.7055 0.0000 0.0000 0.0000 -77098.2124 0.0000 -77098.2124 -77098.2124 0.0000 -4250.9683 -4251.4877 329585.6008 -4250.9683 -4251.4877 LINE MINIMIZER REDUCING GRADIENT FROM 2172.55 TO 2.17255 PRESSURE: 3684 -4404.44 -71.2523 -55.3569 -71.2523 -4402.04 -14.6553 -55.3569 -14.6553 -3948.3 GPRESSURE: 3684 -4408.76 -74.0303 -54.8929 -71.2137 -4403.11 -15.8289 -56.2222 -15.578 -3944.59 ENERGY: 3684 2605.2390 3618.6118 5536.8951 9.1077 -91296.4776 2427.4218 0.0000 0.0000 0.0000 -77099.2021 0.0000 -77099.2021 -77099.2021 0.0000 -4251.5939 -4252.1566 329585.6008 -4251.5939 -4252.1566 PRESSURE: 3685 -4406.48 -70.5459 -54.2192 -70.5459 -4402.32 -12.7803 -54.2192 -12.7803 -3949.18 GPRESSURE: 3685 -4411.57 -73.933 -54.5765 -71.108 -4403.93 -15.6622 -56.0936 -14.9041 -3943.04 ENERGY: 3685 2605.7276 3618.6828 5536.9297 9.1139 -91298.1310 2428.2014 0.0000 0.0000 0.0000 -77099.4755 0.0000 -77099.4755 -77099.4755 0.0000 -4252.6610 -4252.8490 329585.6008 -4252.6610 -4252.8490 PRESSURE: 3686 -4411.87 -69.1634 -51.9905 -69.1634 -4404.01 -9.10465 -51.9905 -9.10465 -3952.24 GPRESSURE: 3686 -4417.23 -73.7858 -53.9895 -70.9422 -4405.42 -15.4118 -55.8761 -13.6558 -3940.01 ENERGY: 3686 2608.1793 3619.3171 5537.0203 9.1490 -91301.4370 2429.9675 0.0000 0.0000 0.0000 -77097.8038 0.0000 -77097.8038 -77097.8038 0.0000 -4256.0408 -4254.2212 329585.6008 -4256.0408 -4254.2212 LINE MINIMIZER BRACKET: DX 0.000601035 0.00120207 DU -0.273496 1.67171 DUDX -994.199 190.022 2580.6 PRESSURE: 3687 -4406.15 -70.6401 -54.3922 -70.6401 -4402.26 -13.0726 -54.3922 -13.0726 -3949.02 GPRESSURE: 3687 -4411.15 -73.9355 -54.6298 -71.1132 -4403.83 -15.7019 -56.1164 -15.0197 -3943.27 ENERGY: 3687 2605.6248 3618.6620 5536.9242 9.1125 -91297.8895 2428.0825 0.0000 0.0000 0.0000 -77099.4835 0.0000 -77099.4835 -77099.4835 0.0000 -4252.4800 -4252.7490 329585.6008 -4252.4800 -4252.7490 LINE MINIMIZER BRACKET: DX 0.000512509 8.85262e-05 DU -0.281425 0.00792907 DUDX -994.199 15.1695 190.022 PRESSURE: 3688 -4405.95 -70.715 -54.4797 -70.715 -4402.19 -13.2258 -54.4797 -13.2258 -3948.91 GPRESSURE: 3688 -4410.9 -73.9584 -54.6476 -71.1365 -4403.72 -15.7083 -56.1182 -15.0702 -3943.38 ENERGY: 3688 2605.5702 3618.6516 5536.9211 9.1118 -91297.7262 2428.0143 0.0000 0.0000 0.0000 -77099.4573 0.0000 -77099.4573 -77099.4573 0.0000 -4252.3517 -4252.6640 329585.6008 -4252.3517 -4252.6640 LINE MINIMIZER BRACKET: DX 5.12509e-05 8.85262e-05 DU -0.0261382 0.00792907 DUDX -85.8864 15.1695 190.022 PRESSURE: 3689 -4406.13 -70.6473 -54.3972 -70.6473 -4402.25 -13.0904 -54.3972 -13.0904 -3949.01 GPRESSURE: 3689 -4411.13 -73.9371 -54.6276 -71.1153 -4403.81 -15.7047 -56.1131 -15.0276 -3943.28 ENERGY: 3689 2605.6192 3618.6609 5536.9239 9.1124 -91297.8713 2428.0756 0.0000 0.0000 0.0000 -77099.4792 0.0000 -77099.4792 -77099.4792 0.0000 -4252.4647 -4252.7383 329585.6008 -4252.4647 -4252.7383 LINE MINIMIZER BRACKET: DX 5.12509e-06 8.85262e-05 DU -0.00428255 0.00792907 DUDX 5.074 15.1695 190.022 PRESSURE: 3690 -4406.15 -70.6401 -54.3922 -70.6401 -4402.26 -13.0726 -54.3922 -13.0726 -3949.02 GPRESSURE: 3690 -4411.15 -73.9355 -54.6298 -71.1132 -4403.83 -15.7019 -56.1164 -15.0197 -3943.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2605.6248 3618.6620 5536.9242 9.1125 -91297.8895 2428.0825 0.0000 0.0000 0.0000 -77099.4835 0.0000 -77099.4835 -77099.4835 0.0000 -4252.4800 -4252.7490 329585.6008 -4252.4800 -4252.7490 LINE MINIMIZER REDUCING GRADIENT FROM 2105.71 TO 2.10571 PRESSURE: 3691 -4406.06 -70.0107 -53.3254 -70.0107 -4401.45 -14.5771 -53.3254 -14.5771 -3944.93 GPRESSURE: 3691 -4408.54 -73.0115 -53.756 -70.4697 -4400.68 -16.7206 -55.5003 -16.1343 -3939.1 ENERGY: 3691 2605.7412 3618.8483 5536.8951 9.1077 -91299.5609 2428.5217 0.0000 0.0000 0.0000 -77100.4468 0.0000 -77100.4468 -77100.4468 0.0000 -4250.8155 -4249.4419 329585.6008 -4250.8155 -4249.4419 PRESSURE: 3692 -4406.44 -69.366 -52.2937 -69.366 -4401.04 -16.0479 -52.2937 -16.0479 -3941.29 GPRESSURE: 3692 -4406.01 -72.0757 -52.9247 -69.8204 -4397.52 -17.7159 -54.9155 -17.2246 -3934.99 ENERGY: 3692 2606.2329 3619.1676 5536.8737 9.1112 -91301.2691 2429.0201 0.0000 0.0000 0.0000 -77100.8637 0.0000 -77100.8637 -77100.8637 0.0000 -4249.5870 -4246.1742 329585.6008 -4249.5870 -4246.1742 PRESSURE: 3693 -4408.46 -68.2172 -50.303 -68.2172 -4401.53 -18.8864 -50.303 -18.8864 -3935.38 GPRESSURE: 3693 -4401.05 -70.3467 -51.3433 -68.6637 -4391.25 -19.6081 -53.8143 -19.3209 -3926.99 ENERGY: 3693 2608.3438 3620.2051 5536.8536 9.1429 -91304.8249 2430.2077 0.0000 0.0000 0.0000 -77100.0717 0.0000 -77100.0717 -77100.0717 0.0000 -4248.4586 -4239.7661 329585.6008 -4248.4586 -4239.7661 LINE MINIMIZER BRACKET: DX 0.00060151 0.00120302 DU -0.416897 0.791988 DUDX -1173.78 -236.737 1656.37 PRESSURE: 3694 -4406.6 -69.194 -52.0225 -69.194 -4401.02 -16.4253 -52.0225 -16.4253 -3940.42 GPRESSURE: 3694 -4405.35 -71.8262 -52.7086 -69.6449 -4396.7 -17.9676 -54.7612 -17.5036 -3933.93 ENERGY: 3694 2606.4258 3619.2742 5536.8693 9.1135 -91301.7382 2429.1622 0.0000 0.0000 0.0000 -77100.8933 0.0000 -77100.8933 -77100.8933 0.0000 -4249.3477 -4245.3276 329585.6008 -4249.3477 -4245.3276 LINE MINIMIZER BRACKET: DX 0.000159093 0.00104393 DU -0.0295608 0.821549 DUDX -236.737 12.1001 1656.37 PRESSURE: 3695 -4406.58 -69.2029 -52.0522 -69.2029 -4401.04 -16.3821 -52.0522 -16.3821 -3940.51 GPRESSURE: 3695 -4405.41 -71.843 -52.7326 -69.6539 -4396.81 -17.9368 -54.7793 -17.47 -3934.04 ENERGY: 3695 2606.4053 3619.2632 5536.8697 9.1132 -91301.6975 2429.1478 0.0000 0.0000 0.0000 -77100.8983 0.0000 -77100.8983 -77100.8983 0.0000 -4249.3777 -4245.4198 329585.6008 -4249.3777 -4245.4198 LINE MINIMIZER BRACKET: DX 0.000143184 1.59093e-05 DU -0.0346294 0.00506863 DUDX -236.737 -12.7898 12.1001 PRESSURE: 3696 -4406.59 -69.202 -52.0524 -69.202 -4401.04 -16.3859 -52.0524 -16.3859 -3940.51 GPRESSURE: 3696 -4405.41 -71.8413 -52.7334 -69.6532 -4396.8 -17.9394 -54.7807 -17.4729 -3934.04 ENERGY: 3696 2606.4073 3619.2643 5536.8696 9.1132 -91301.7046 2429.1492 0.0000 0.0000 0.0000 -77100.9008 0.0000 -77100.9008 -77100.9008 0.0000 -4249.3782 -4245.4142 329585.6008 -4249.3782 -4245.4142 LINE MINIMIZER BRACKET: DX 1.59093e-06 1.43184e-05 DU -0.00252971 0.00759834 DUDX -12.7898 -10.2952 12.1001 PRESSURE: 3697 -4406.59 -69.2031 -52.0511 -69.2031 -4401.04 -16.3874 -52.0511 -16.3874 -3940.5 GPRESSURE: 3697 -4405.4 -71.8415 -52.7325 -69.6543 -4396.79 -17.9399 -54.7805 -17.4734 -3934.03 ENERGY: 3697 2606.4092 3619.2653 5536.8696 9.1133 -91301.7064 2429.1505 0.0000 0.0000 0.0000 -77100.8985 0.0000 -77100.8985 -77100.8985 0.0000 -4249.3733 -4245.4038 329585.6008 -4249.3733 -4245.4038 LINE MINIMIZER BRACKET: DX 1.59093e-06 1.43184e-06 DU -0.00252971 0.00231982 DUDX -12.7898 -10.2952 -8.05501 PRESSURE: 3698 -4406.59 -69.202 -52.0524 -69.202 -4401.04 -16.3859 -52.0524 -16.3859 -3940.51 GPRESSURE: 3698 -4405.41 -71.8413 -52.7334 -69.6532 -4396.8 -17.9394 -54.7807 -17.4729 -3934.04 ENERGY: 3698 2606.4073 3619.2643 5536.8696 9.1132 -91301.7046 2429.1492 0.0000 0.0000 0.0000 -77100.9008 0.0000 -77100.9008 -77100.9008 0.0000 -4249.3782 -4245.4142 329585.6008 -4249.3782 -4245.4142 LINE MINIMIZER REDUCING GRADIENT FROM 2694.32 TO 2.69432 PRESSURE: 3699 -4405.43 -71.9706 -51.8213 -71.9706 -4401.19 -15.6378 -51.8213 -15.6378 -3941.25 GPRESSURE: 3699 -4403.26 -74.3071 -52.8894 -72.5313 -4395.5 -15.9395 -54.6211 -15.8438 -3935.95 ENERGY: 3699 2606.0058 3619.4424 5536.8425 9.1112 -91303.3067 2429.9261 0.0000 0.0000 0.0000 -77101.9787 0.0000 -77101.9787 -77101.9787 0.0000 -4249.2887 -4244.9031 329585.6008 -4249.2887 -4244.9031 PRESSURE: 3700 -4404.7 -74.6989 -51.6176 -74.6989 -4401.88 -14.7584 -51.6176 -14.7584 -3942.52 GPRESSURE: 3700 -4401.04 -76.7275 -53.0683 -75.3749 -4394.22 -13.8193 -54.4813 -14.0917 -3937.91 TIMING: 3700 CPU: 38.0747, 0.010156/step Wall: 38.0747, 0.010156/step, 0.00084633 hours remaining, 3718.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 2606.1303 3619.7915 5536.8241 9.1169 -91304.9015 2430.7768 0.0000 0.0000 0.0000 -77102.2618 0.0000 -77102.2618 -77102.2618 0.0000 -4249.6999 -4244.3914 329585.6008 -4249.6999 -4244.3914 PRESSURE: 3701 -4404.94 -80.4161 -51.3303 -80.4161 -4404.9 -12.9778 -51.3303 -12.9778 -3946.73 GPRESSURE: 3701 -4396.81 -81.8323 -53.5538 -81.3059 -4391.74 -9.56966 -54.3094 -10.5975 -3942.04 ENERGY: 3701 2607.9598 3621.0031 5536.8131 9.1521 -91308.2250 2432.7168 0.0000 0.0000 0.0000 -77100.5801 0.0000 -77100.5801 -77100.5801 0.0000 -4252.1900 -4243.5317 329585.6008 -4252.1900 -4243.5317 LINE MINIMIZER BRACKET: DX 0.000530018 0.00106004 DU -0.283103 1.68162 DUDX -1257.93 186.214 3101.46 PRESSURE: 3702 -4404.79 -74.3565 -51.6438 -74.3565 -4401.8 -14.8664 -51.6438 -14.8664 -3942.32 GPRESSURE: 3702 -4401.35 -76.4261 -53.0443 -75.0185 -4394.42 -14.0878 -54.4983 -14.3111 -3937.65 ENERGY: 3702 2606.0846 3619.7368 5536.8260 9.1158 -91304.7104 2430.6626 0.0000 0.0000 0.0000 -77102.2847 0.0000 -77102.2847 -77102.2847 0.0000 -4249.6359 -4244.4749 329585.6008 -4249.6359 -4244.4749 LINE MINIMIZER BRACKET: DX 0.000461512 6.85057e-05 DU -0.306015 0.0229116 DUDX -1257.93 -0.865561 186.214 LINE MINIMIZER REDUCING GRADIENT FROM 2684.8 TO 2.6848 PRESSURE: 3703 -4402.72 -72.0463 -52.3774 -72.0463 -4397.45 -15.7639 -52.3774 -15.7639 -3934.86 GPRESSURE: 3703 -4401.2 -73.8698 -54.1061 -73.1643 -4391.85 -15.0274 -54.9395 -15.0408 -3932.99 ENERGY: 3703 2605.6189 3619.5431 5536.7801 9.0905 -91306.0392 2431.6649 0.0000 0.0000 0.0000 -77103.3417 0.0000 -77103.3417 -77103.3417 0.0000 -4245.0075 -4242.0146 329585.6008 -4245.0075 -4242.0146 PRESSURE: 3704 -4401.16 -69.8633 -53.1426 -69.8633 -4393.7 -16.6165 -53.1426 -16.6165 -3927.93 GPRESSURE: 3704 -4401.05 -71.4375 -55.1984 -71.4349 -4389.34 -15.9223 -55.4059 -15.7271 -3928.38 ENERGY: 3704 2605.6588 3619.5139 5536.7430 9.0719 -91307.3916 2432.7389 0.0000 0.0000 0.0000 -77103.6651 0.0000 -77103.6651 -77103.6651 0.0000 -4240.9263 -4239.5902 329585.6008 -4240.9263 -4239.5902 PRESSURE: 3705 -4399.78 -65.4853 -54.5699 -65.4853 -4387.54 -18.293 -54.5699 -18.293 -3915.66 GPRESSURE: 3705 -4400.96 -66.5688 -57.2932 -67.9661 -4384.07 -17.6852 -56.2334 -17.0738 -3919.27 ENERGY: 3705 2607.2559 3619.9490 5536.6955 9.0548 -91310.1113 2435.1156 0.0000 0.0000 0.0000 -77102.0406 0.0000 -77102.0406 -77102.0406 0.0000 -4234.3269 -4234.7693 329585.6008 -4234.3269 -4234.7693 LINE MINIMIZER BRACKET: DX 0.000527694 0.00105539 DU -0.323454 1.62458 DUDX -1292.97 103.814 2919.74 PRESSURE: 3706 -4401.3 -70.1001 -53.047 -70.1001 -4394.06 -16.5352 -53.047 -16.5352 -3928.63 GPRESSURE: 3706 -4401.08 -71.6983 -55.0688 -71.6266 -4389.61 -15.8372 -55.3397 -15.6625 -3928.87 ENERGY: 3706 2605.6320 3619.5094 5536.7463 9.0735 -91307.2726 2432.6282 0.0000 0.0000 0.0000 -77103.6832 0.0000 -77103.6832 -77103.6832 0.0000 -4241.3301 -4239.8517 329585.6008 -4241.3301 -4239.8517 LINE MINIMIZER BRACKET: DX 0.000474924 5.27694e-05 DU -0.341489 0.018035 DUDX -1292.97 -36.2149 103.814 PRESSURE: 3707 -4401.29 -70.0782 -53.0543 -70.0782 -4394.02 -16.5466 -53.0543 -16.5466 -3928.56 GPRESSURE: 3707 -4401.08 -71.674 -55.0796 -71.609 -4389.58 -15.8491 -55.3442 -15.6722 -3928.82 ENERGY: 3707 2605.6345 3619.5098 5536.7460 9.0733 -91307.2845 2432.6393 0.0000 0.0000 0.0000 -77103.6817 0.0000 -77103.6817 -77103.6817 0.0000 -4241.2895 -4239.8255 329585.6008 -4241.2895 -4239.8255 LINE MINIMIZER BRACKET: DX 0.000474924 5.27694e-06 DU -0.341489 0.00148342 DUDX -1292.97 -36.2149 -22.2193 PRESSURE: 3708 -4401.3 -70.1001 -53.047 -70.1001 -4394.06 -16.5352 -53.047 -16.5352 -3928.63 GPRESSURE: 3708 -4401.08 -71.6983 -55.0688 -71.6266 -4389.61 -15.8372 -55.3397 -15.6625 -3928.87 ENERGY: 3708 2605.6320 3619.5094 5536.7463 9.0735 -91307.2726 2432.6282 0.0000 0.0000 0.0000 -77103.6832 0.0000 -77103.6832 -77103.6832 0.0000 -4241.3301 -4239.8517 329585.6008 -4241.3301 -4239.8517 LINE MINIMIZER REDUCING GRADIENT FROM 2325.91 TO 2.32591 PRESSURE: 3709 -4399.98 -72.365 -52.7013 -72.365 -4391.82 -15.9846 -52.7013 -15.9846 -3928.84 GPRESSURE: 3709 -4400.87 -73.2115 -54.1677 -73.3548 -4389.49 -15.8032 -54.2671 -15.1621 -3929.77 ENERGY: 3709 2605.4252 3619.4785 5536.6606 9.0526 -91308.8556 2433.5393 0.0000 0.0000 0.0000 -77104.6994 0.0000 -77104.6994 -77104.6994 0.0000 -4240.2166 -4240.0396 329585.6008 -4240.2166 -4240.0396 PRESSURE: 3710 -4399.04 -74.5768 -52.2857 -74.5768 -4389.91 -15.4003 -52.2857 -15.4003 -3929.48 GPRESSURE: 3710 -4400.59 -74.6706 -53.1961 -75.0314 -4389.24 -15.7408 -53.1188 -14.6362 -3930.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2605.6422 3619.5978 5536.5841 9.0428 -91310.3666 2434.5049 0.0000 0.0000 0.0000 -77104.9947 0.0000 -77104.9947 -77104.9947 0.0000 -4239.4774 -4240.1632 329585.6008 -4239.4774 -4240.1632 PRESSURE: 3711 -4398.48 -79.0881 -51.7162 -79.0881 -4387.82 -14.0921 -51.7162 -14.0921 -3932.37 GPRESSURE: 3711 -4400.04 -77.6709 -51.5016 -78.4487 -4389.13 -15.4757 -51.0768 -13.4409 -3932.78 ENERGY: 3711 2607.3491 3620.2871 5536.4592 9.0562 -91313.5509 2436.6084 0.0000 0.0000 0.0000 -77103.7910 0.0000 -77103.7910 -77103.7910 0.0000 -4239.5579 -4240.6506 329585.6008 -4239.5579 -4240.6506 LINE MINIMIZER BRACKET: DX 0.000565091 0.00113018 DU -0.295289 1.20372 DUDX -1207.8 -86.2647 2170.42 PRESSURE: 3712 -4398.91 -75.046 -52.2091 -75.046 -4389.64 -15.2722 -52.2091 -15.2722 -3929.68 GPRESSURE: 3712 -4400.55 -74.9876 -53.0077 -75.3918 -4389.25 -15.7167 -52.8949 -14.5179 -3930.86 ENERGY: 3712 2605.7365 3619.6397 5536.5700 9.0422 -91310.6921 2434.7048 0.0000 0.0000 0.0000 -77104.9990 0.0000 -77104.9990 -77104.9990 0.0000 -4239.4119 -4240.2176 329585.6008 -4239.4119 -4240.2176 LINE MINIMIZER BRACKET: DX 0.000113018 0.00101716 DU -0.00431771 1.20804 DUDX -86.2647 138.541 2170.42 PRESSURE: 3713 -4398.95 -74.8771 -52.2397 -74.8771 -4389.75 -15.3163 -52.2397 -15.3163 -3929.59 GPRESSURE: 3713 -4400.55 -74.8786 -53.0825 -75.2645 -4389.25 -15.72 -52.983 -14.5573 -3930.77 ENERGY: 3713 2605.6975 3619.6225 5536.5755 9.0424 -91310.5601 2434.6262 0.0000 0.0000 0.0000 -77104.9961 0.0000 -77104.9961 -77104.9961 0.0000 -4239.4302 -4240.1910 329585.6008 -4239.4302 -4240.1910 LINE MINIMIZER BRACKET: DX 4.42946e-05 0.00101716 DU -0.00298676 1.20804 DUDX 50.4504 138.541 2170.42 PRESSURE: 3714 -4398.91 -75.046 -52.2091 -75.046 -4389.64 -15.2722 -52.2091 -15.2722 -3929.68 GPRESSURE: 3714 -4400.55 -74.9876 -53.0077 -75.3918 -4389.25 -15.7167 -52.8949 -14.5179 -3930.86 ENERGY: 3714 2605.7365 3619.6397 5536.5700 9.0422 -91310.6921 2434.7048 0.0000 0.0000 0.0000 -77104.9990 0.0000 -77104.9990 -77104.9990 0.0000 -4239.4119 -4240.2176 329585.6008 -4239.4119 -4240.2176 LINE MINIMIZER REDUCING GRADIENT FROM 2489.77 TO 2.48977 PRESSURE: 3715 -4398.96 -75.8135 -52.9057 -75.8135 -4386.7 -15.2539 -52.9057 -15.2539 -3932.93 GPRESSURE: 3715 -4399.53 -75.7882 -53.6162 -75.1221 -4386.42 -14.7939 -53.3042 -13.2855 -3933.71 ENERGY: 3715 2606.0032 3619.4260 5536.4776 9.0490 -91312.6352 2435.7356 0.0000 0.0000 0.0000 -77105.9438 0.0000 -77105.9438 -77105.9438 0.0000 -4239.5322 -4239.8891 329585.6008 -4239.5322 -4239.8891 PRESSURE: 3716 -4399.67 -76.5518 -53.6313 -76.5518 -4384.36 -15.2284 -53.6313 -15.2284 -3936.79 GPRESSURE: 3716 -4398.68 -76.5493 -54.2541 -74.8159 -4383.67 -13.869 -53.7364 -12.054 -3936.69 ENERGY: 3716 2606.6847 3619.3652 5536.3929 9.0628 -91314.6667 2436.8262 0.0000 0.0000 0.0000 -77106.3349 0.0000 -77106.3349 -77106.3349 0.0000 -4240.2706 -4239.6793 329585.6008 -4240.2706 -4239.6793 PRESSURE: 3717 -4402.71 -78.1394 -54.9906 -78.1394 -4381.14 -15.2673 -54.9906 -15.2673 -3946.02 GPRESSURE: 3717 -4397.09 -78.1656 -55.4444 -74.292 -4378.09 -12.1374 -54.5006 -9.71185 -3942.75 ENERGY: 3717 2609.2950 3619.7021 5536.2465 9.1112 -91318.7383 2439.1978 0.0000 0.0000 0.0000 -77105.1858 0.0000 -77105.1858 -77105.1858 0.0000 -4243.2890 -4239.3100 329585.6008 -4243.2890 -4239.3100 LINE MINIMIZER BRACKET: DX 0.000520776 0.00104155 DU -0.391061 1.14913 DUDX -1293.32 -92.128 2330.16 PRESSURE: 3718 -4399.85 -76.7268 -53.7711 -76.7268 -4383.95 -15.2485 -53.7711 -15.2485 -3937.6 GPRESSURE: 3718 -4398.49 -76.7277 -54.3774 -74.7811 -4383.13 -13.7106 -53.818 -11.8337 -3937.27 ENERGY: 3718 2606.8709 3619.3713 5536.3769 9.0664 -91315.0633 2437.0517 0.0000 0.0000 0.0000 -77106.3261 0.0000 -77106.3261 -77106.3261 0.0000 -4240.4684 -4239.6285 329585.6008 -4240.4684 -4239.6285 LINE MINIMIZER BRACKET: DX 0.000520776 0.000104155 DU -0.391061 0.00877418 DUDX -1293.32 -92.128 148.972 PRESSURE: 3719 -4399.71 -76.5842 -53.659 -76.5842 -4384.24 -15.2295 -53.659 -15.2295 -3937 GPRESSURE: 3719 -4398.62 -76.5816 -54.2771 -74.7933 -4383.52 -13.8239 -53.749 -11.9925 -3936.85 ENERGY: 3719 2606.7317 3619.3662 5536.3887 9.0637 -91314.7662 2436.8849 0.0000 0.0000 0.0000 -77106.3311 0.0000 -77106.3311 -77106.3311 0.0000 -4240.3156 -4239.6617 329585.6008 -4240.3156 -4239.6617 LINE MINIMIZER BRACKET: DX 0.000520776 2.72031e-05 DU -0.391061 0.00381823 DUDX -1293.32 -92.128 -29.1529 PRESSURE: 3720 -4399.67 -76.5518 -53.6313 -76.5518 -4384.36 -15.2284 -53.6313 -15.2284 -3936.79 GPRESSURE: 3720 -4398.68 -76.5493 -54.2541 -74.8159 -4383.67 -13.869 -53.7364 -12.054 -3936.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2606.6847 3619.3652 5536.3929 9.0628 -91314.6667 2436.8262 0.0000 0.0000 0.0000 -77106.3349 0.0000 -77106.3349 -77106.3349 0.0000 -4240.2706 -4239.6794 329585.6008 -4240.2706 -4239.6794 LINE MINIMIZER REDUCING GRADIENT FROM 2241.09 TO 2.24109 PRESSURE: 3721 -4401.27 -76.1992 -54.6034 -76.1992 -4385.52 -15.195 -54.6034 -15.195 -3933.27 GPRESSURE: 3721 -4399.65 -77.3144 -55.1575 -74.098 -4384.65 -12.9224 -54.4482 -10.7202 -3933.47 ENERGY: 3721 2606.8114 3618.8657 5536.3379 9.0729 -91316.1037 2437.7583 0.0000 0.0000 0.0000 -77107.2575 0.0000 -77107.2575 -77107.2575 0.0000 -4240.0196 -4239.2583 329585.6008 -4240.0196 -4239.2583 PRESSURE: 3722 -4403.43 -75.836 -55.6123 -75.836 -4387.21 -15.1124 -55.6123 -15.1124 -3930.21 GPRESSURE: 3722 -4400.77 -78.0653 -56.0988 -73.3635 -4385.74 -11.9336 -55.1904 -9.34436 -3930.32 ENERGY: 3722 2607.4060 3618.5224 5536.2904 9.0907 -91317.6018 2438.7423 0.0000 0.0000 0.0000 -77107.5500 0.0000 -77107.5500 -77107.5500 0.0000 -4240.2848 -4238.9392 329585.6008 -4240.2848 -4238.9392 PRESSURE: 3723 -4409.15 -75.1832 -57.6496 -75.1832 -4391.76 -14.9571 -57.6496 -14.9571 -3925.5 GPRESSURE: 3723 -4403.11 -79.6315 -57.9949 -71.9554 -4387.81 -9.97506 -56.6973 -6.61128 -3924.22 ENERGY: 3723 2610.0001 3618.3041 5536.2180 9.1490 -91320.5948 2440.8742 0.0000 0.0000 0.0000 -77106.0493 0.0000 -77106.0493 -77106.0493 0.0000 -4242.1357 -4238.3811 329585.6008 -4242.1357 -4238.3811 LINE MINIMIZER BRACKET: DX 0.000571417 0.00114283 DU -0.292507 1.50074 DUDX -1057.33 129.218 2513.67 PRESSURE: 3724 -4403.18 -75.8953 -55.5105 -75.8953 -4387 -15.1178 -55.5105 -15.1178 -3930.48 GPRESSURE: 3724 -4400.64 -78.0125 -56.0039 -73.4616 -4385.61 -12.0301 -55.1155 -9.47963 -3930.61 ENERGY: 3724 2607.3249 3618.5499 5536.2948 9.0885 -91317.4346 2438.6408 0.0000 0.0000 0.0000 -77107.5356 0.0000 -77107.5356 -77107.5356 0.0000 -4240.2188 -4238.9512 329585.6008 -4240.2188 -4238.9512 LINE MINIMIZER BRACKET: DX 5.75849e-05 0.00114283 DU -0.014383 1.50074 DUDX 9.51762 129.218 2513.67 PRESSURE: 3725 -4403.43 -75.836 -55.6123 -75.836 -4387.21 -15.1124 -55.6123 -15.1124 -3930.21 GPRESSURE: 3725 -4400.77 -78.0653 -56.0988 -73.3635 -4385.74 -11.9336 -55.1904 -9.34436 -3930.32 ENERGY: 3725 2607.4060 3618.5224 5536.2904 9.0907 -91317.6018 2438.7423 0.0000 0.0000 0.0000 -77107.5500 0.0000 -77107.5500 -77107.5500 0.0000 -4240.2848 -4238.9392 329585.6008 -4240.2848 -4238.9392 LINE MINIMIZER REDUCING GRADIENT FROM 2479.96 TO 2.47996 PRESSURE: 3726 -4402.57 -77.7921 -55.3963 -77.7921 -4386.61 -14.264 -55.3963 -14.264 -3934.69 GPRESSURE: 3726 -4400.11 -80.8839 -55.1888 -75.202 -4385.27 -11.7408 -54.6655 -8.76964 -3932.37 ENERGY: 3726 2607.0068 3618.3367 5536.2485 9.1144 -91318.6899 2439.5200 0.0000 0.0000 0.0000 -77108.4636 0.0000 -77108.4636 -77108.4636 0.0000 -4241.2912 -4239.2508 329585.6008 -4241.2912 -4239.2508 PRESSURE: 3727 -4402.33 -79.739 -55.156 -79.739 -4386.58 -13.356 -55.156 -13.356 -3939.8 GPRESSURE: 3727 -4399.56 -83.6916 -54.2476 -77.021 -4384.86 -11.5033 -54.1028 -8.1435 -3934.58 ENERGY: 3727 2607.0619 3618.3038 5536.2166 9.1497 -91319.8534 2440.3617 0.0000 0.0000 0.0000 -77108.7596 0.0000 -77108.7596 -77108.7596 0.0000 -4242.9025 -4239.6701 329585.6008 -4242.9025 -4239.6701 PRESSURE: 3728 -4403.34 -83.6699 -54.7561 -83.6699 -4387.87 -11.3606 -54.7561 -11.3606 -3951.56 GPRESSURE: 3728 -4398.48 -89.3279 -52.4262 -80.6796 -4383.93 -10.8686 -53.0292 -6.75437 -3939.12 ENERGY: 3728 2608.5352 3618.6966 5536.1833 9.2558 -91322.1199 2442.2486 0.0000 0.0000 0.0000 -77107.2005 0.0000 -77107.2005 -77107.2005 0.0000 -4247.5921 -4240.5067 329585.6008 -4247.5921 -4240.5067 LINE MINIMIZER BRACKET: DX 0.000512465 0.00102493 DU -0.295964 1.5591 DUDX -1161.76 160.788 2823.45 PRESSURE: 3729 -4402.34 -79.5423 -55.175 -79.5423 -4386.53 -13.4594 -55.175 -13.4594 -3939.2 GPRESSURE: 3729 -4399.63 -83.4026 -54.3422 -76.8384 -4384.88 -11.5327 -54.1567 -8.21612 -3934.33 ENERGY: 3729 2607.0339 3618.3000 5536.2196 9.1453 -91319.7159 2440.2669 0.0000 0.0000 0.0000 -77108.7502 0.0000 -77108.7502 -77108.7502 0.0000 -4242.6894 -4239.6104 329585.6008 -4242.6894 -4239.6104 LINE MINIMIZER BRACKET: DX 5.58013e-05 0.00102493 DU -0.00936916 1.5591 DUDX 16.6626 160.788 2823.45 PRESSURE: 3730 -4402.33 -79.739 -55.156 -79.739 -4386.58 -13.356 -55.156 -13.356 -3939.8 GPRESSURE: 3730 -4399.56 -83.6916 -54.2476 -77.021 -4384.86 -11.5033 -54.1028 -8.14351 -3934.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2607.0619 3618.3038 5536.2166 9.1497 -91319.8534 2440.3617 0.0000 0.0000 0.0000 -77108.7595 0.0000 -77108.7595 -77108.7595 0.0000 -4242.9025 -4239.6701 329585.6008 -4242.9025 -4239.6701 LINE MINIMIZER REDUCING GRADIENT FROM 2474.74 TO 2.47474 PRESSURE: 3731 -4401.72 -78.7639 -54.2338 -78.7639 -4384.56 -14.7137 -54.2338 -14.7137 -3938.63 GPRESSURE: 3731 -4399.19 -82.5905 -53.3522 -75.7874 -4382.68 -14.2948 -53.5041 -11.1634 -3932.04 ENERGY: 3731 2606.8591 3618.1433 5536.1697 9.1432 -91321.1359 2441.0759 0.0000 0.0000 0.0000 -77109.7448 0.0000 -77109.7448 -77109.7448 0.0000 -4241.6368 -4237.9704 329585.6008 -4241.6368 -4237.9704 PRESSURE: 3732 -4401.48 -77.7972 -53.3307 -77.7972 -4382.99 -16.1197 -53.3307 -16.1197 -3937.92 GPRESSURE: 3732 -4398.69 -81.4992 -52.4668 -74.556 -4380.44 -17.1389 -52.9196 -14.2418 -3929.48 ENERGY: 3732 2607.0776 3618.1191 5536.1296 9.1420 -91322.3500 2441.8585 0.0000 0.0000 0.0000 -77110.0231 0.0000 -77110.0231 -77110.0231 0.0000 -4240.7962 -4236.2019 329585.6008 -4240.7962 -4236.2019 PRESSURE: 3733 -4402.83 -75.844 -51.6143 -75.844 -4381.46 -18.8603 -51.6143 -18.8603 -3937.95 GPRESSURE: 3733 -4398 -79.2845 -50.7602 -72.0758 -4376.06 -22.7781 -51.8059 -20.3489 -3924.42 ENERGY: 3733 2608.7805 3618.4803 5536.0704 9.1560 -91324.8832 2443.6389 0.0000 0.0000 0.0000 -77108.7572 0.0000 -77108.7572 -77108.7572 0.0000 -4240.7443 -4232.8240 329585.6008 -4240.7443 -4232.8240 LINE MINIMIZER BRACKET: DX 0.000510776 0.00102155 DU -0.278319 1.26592 DUDX -1260.44 -41.2916 2416.13 PRESSURE: 3734 -4401.48 -77.6083 -53.1354 -77.6083 -4382.72 -16.4016 -53.1354 -16.4016 -3937.8 GPRESSURE: 3734 -4398.58 -81.2853 -52.275 -74.3149 -4379.97 -17.7092 -52.7859 -14.8561 -3928.94 ENERGY: 3734 2607.1719 3618.1307 5536.1225 9.1425 -91322.5762 2442.0234 0.0000 0.0000 0.0000 -77109.9853 0.0000 -77109.9853 -77109.9853 0.0000 -4240.6690 -4235.8297 329585.6008 -4240.6690 -4235.8297 LINE MINIMIZER BRACKET: DX 0.000510776 0.000102155 DU -0.278319 0.0377576 DUDX -1260.44 -41.2916 203.162 PRESSURE: 3735 -4401.47 -77.7813 -53.3055 -77.7813 -4382.95 -16.1488 -53.3055 -16.1488 -3937.9 GPRESSURE: 3735 -4398.67 -81.4801 -52.4418 -74.535 -4380.37 -17.1966 -52.8995 -14.3035 -3929.42 ENERGY: 3735 2607.0862 3618.1201 5536.1289 9.1421 -91322.3643 2441.8749 0.0000 0.0000 0.0000 -77110.0121 0.0000 -77110.0121 -77110.0121 0.0000 -4240.7728 -4236.1550 329585.6008 -4240.7728 -4236.1550 LINE MINIMIZER BRACKET: DX 0.000510776 1.02155e-05 DU -0.278319 0.0109531 DUDX -1260.44 -41.2916 -16.8544 PRESSURE: 3736 -4401.48 -77.7972 -53.3307 -77.7972 -4382.99 -16.1197 -53.3307 -16.1197 -3937.92 GPRESSURE: 3736 -4398.69 -81.4992 -52.4668 -74.5559 -4380.44 -17.1389 -52.9196 -14.2418 -3929.48 ENERGY: 3736 2607.0776 3618.1191 5536.1296 9.1420 -91322.3500 2441.8585 0.0000 0.0000 0.0000 -77110.0231 0.0000 -77110.0231 -77110.0231 0.0000 -4240.7962 -4236.2019 329585.6008 -4240.7962 -4236.2019 LINE MINIMIZER REDUCING GRADIENT FROM 2368.32 TO 2.36832 PRESSURE: 3737 -4401.48 -78.6923 -52.8801 -78.6923 -4384.18 -14.7694 -52.8801 -14.7694 -3931.36 GPRESSURE: 3737 -4398.83 -82.1007 -52.9187 -75.2289 -4380.65 -16.0772 -52.9904 -14.1742 -3924.55 ENERGY: 3737 2607.2113 3617.8327 5536.1106 9.0863 -91323.8667 2442.7258 0.0000 0.0000 0.0000 -77110.9001 0.0000 -77110.9001 -77110.9001 0.0000 -4239.0084 -4234.6763 329585.6008 -4239.0084 -4234.6763 PRESSURE: 3738 -4402.02 -79.5664 -52.4692 -79.5664 -4385.95 -13.3141 -52.4692 -13.3141 -3925.35 GPRESSURE: 3738 -4399.05 -82.6857 -53.397 -75.8832 -4381 -14.9267 -53.0948 -14.015 -3919.75 ENERGY: 3738 2607.8066 3617.6879 5536.0989 9.0378 -91325.4576 2443.6528 0.0000 0.0000 0.0000 -77111.1736 0.0000 -77111.1736 -77111.1736 0.0000 -4237.7739 -4233.2689 329585.6008 -4237.7739 -4233.2689 PRESSURE: 3739 -4404.63 -81.38 -51.6762 -81.38 -4390.95 -10.5123 -51.6762 -10.5123 -3914.76 GPRESSURE: 3739 -4399.67 -83.9182 -54.3619 -77.2476 -4381.83 -12.7687 -53.2791 -13.8422 -3910.35 ENERGY: 3739 2610.3834 3617.8237 5536.0975 8.9627 -91328.7065 2445.6916 0.0000 0.0000 0.0000 -77109.7475 0.0000 -77109.7475 -77109.7475 0.0000 -4236.7780 -4230.6153 329585.6008 -4236.7780 -4230.6153 LINE MINIMIZER BRACKET: DX 0.000538169 0.00107634 DU -0.273512 1.42604 DUDX -1140.35 90.9333 2565.06 PRESSURE: 3740 -4401.96 -79.4707 -52.5095 -79.4707 -4385.75 -13.4552 -52.5095 -13.4552 -3925.93 GPRESSURE: 3740 -4399.05 -82.6189 -53.349 -75.8098 -4380.96 -15.0357 -53.0847 -14.0262 -3920.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2607.7263 3617.6960 5536.0997 9.0424 -91325.3036 2443.5573 0.0000 0.0000 0.0000 -77111.1819 0.0000 -77111.1819 -77111.1819 0.0000 -4237.8824 -4233.4145 329585.6008 -4237.8824 -4233.4145 LINE MINIMIZER BRACKET: DX 0.000484352 5.38169e-05 DU -0.281796 0.00828417 DUDX -1140.35 -32.4087 90.9333 PRESSURE: 3741 -4401.97 -79.4769 -52.5024 -79.4769 -4385.77 -13.4423 -52.5024 -13.4423 -3925.88 GPRESSURE: 3741 -4399.05 -82.6224 -53.3509 -75.8139 -4380.97 -15.026 -53.0823 -14.0264 -3920.19 ENERGY: 3741 2607.7341 3617.6951 5536.0996 9.0419 -91325.3207 2443.5669 0.0000 0.0000 0.0000 -77111.1831 0.0000 -77111.1831 -77111.1831 0.0000 -4237.8734 -4233.4020 329585.6008 -4237.8734 -4233.4020 LINE MINIMIZER BRACKET: DX 5.38169e-06 4.84352e-05 DU -0.00120834 0.0094925 DUDX -32.4087 -20.088 90.9333 PRESSURE: 3742 -4401.98 -79.4823 -52.4962 -79.4823 -4385.79 -13.426 -52.4962 -13.426 -3925.84 GPRESSURE: 3742 -4399.05 -82.625 -53.3525 -75.8175 -4380.97 -15.0123 -53.0809 -14.0217 -3920.16 ENERGY: 3742 2607.7412 3617.6943 5536.0995 9.0415 -91325.3379 2443.5754 0.0000 0.0000 0.0000 -77111.1858 0.0000 -77111.1858 -77111.1858 0.0000 -4237.8673 -4233.3927 329585.6008 -4237.8673 -4233.3927 LINE MINIMIZER BRACKET: DX 4.84352e-06 4.35917e-05 DU -0.00276224 0.0122547 DUDX -20.088 -8.96179 90.9333 PRESSURE: 3743 -4401.99 -79.4875 -52.4904 -79.4875 -4385.8 -13.4163 -52.4904 -13.4163 -3925.79 GPRESSURE: 3743 -4399.05 -82.6279 -53.3538 -75.8207 -4380.97 -15.0056 -53.0794 -14.0224 -3920.12 ENERGY: 3743 2607.7476 3617.6936 5536.0995 9.0411 -91325.3504 2443.5831 0.0000 0.0000 0.0000 -77111.1854 0.0000 -77111.1854 -77111.1854 0.0000 -4237.8586 -4233.3811 329585.6008 -4237.8586 -4233.3811 LINE MINIMIZER BRACKET: DX 4.84352e-06 4.35917e-06 DU -0.00276224 0.000474433 DUDX -20.088 -8.96179 1.01975 LINE MINIMIZER REDUCING GRADIENT FROM 2504.19 TO 2.50419 PRESSURE: 3744 -4399.79 -79.6597 -52.5842 -79.6597 -4383.56 -13.5974 -52.5842 -13.5974 -3925.04 GPRESSURE: 3744 -4396.78 -83.0135 -53.3461 -76.3586 -4377.74 -14.5277 -52.7962 -14.4621 -3920.67 ENERGY: 3744 2607.2726 3617.9516 5536.1287 8.9998 -91326.7757 2444.2898 0.0000 0.0000 0.0000 -77112.1333 0.0000 -77112.1333 -77112.1333 0.0000 -4236.1288 -4231.7294 329585.6008 -4236.1288 -4231.7294 PRESSURE: 3745 -4398.16 -79.7991 -52.7294 -79.7991 -4381.77 -13.7085 -52.7294 -13.7085 -3924.86 GPRESSURE: 3745 -4394.59 -83.3658 -53.3806 -76.8623 -4374.49 -13.9914 -52.5553 -14.8501 -3921.34 ENERGY: 3745 2607.2199 3618.3757 5536.1672 8.9692 -91328.2254 2445.0572 0.0000 0.0000 0.0000 -77112.4363 0.0000 -77112.4363 -77112.4363 0.0000 -4234.9288 -4230.1413 329585.6008 -4234.9288 -4230.1413 PRESSURE: 3746 -4396.6 -80.1303 -53.0551 -80.1303 -4379.55 -13.8817 -53.0551 -13.8817 -3926.02 GPRESSURE: 3746 -4390.43 -84.1131 -53.446 -77.9176 -4367.91 -12.906 -52.0871 -15.6014 -3922.88 ENERGY: 3746 2608.3822 3619.7233 5536.2723 8.9403 -91331.1503 2446.7783 0.0000 0.0000 0.0000 -77111.0538 0.0000 -77111.0538 -77111.0538 0.0000 -4234.0586 -4227.0750 329585.6008 -4234.0586 -4227.0750 LINE MINIMIZER BRACKET: DX 0.000514062 0.00102812 DU -0.303026 1.38251 DUDX -1234.06 38.2935 2593.78 PRESSURE: 3747 -4398.32 -79.776 -52.718 -79.776 -4381.93 -13.6965 -52.718 -13.6965 -3924.85 GPRESSURE: 3747 -4394.83 -83.3225 -53.3817 -76.803 -4374.82 -14.0428 -52.5835 -14.8113 -3921.27 ENERGY: 3747 2607.2061 3618.3258 5536.1629 8.9718 -91328.0881 2444.9777 0.0000 0.0000 0.0000 -77112.4438 0.0000 -77112.4438 -77112.4438 0.0000 -4235.0351 -4230.3073 329585.6008 -4235.0351 -4230.3073 LINE MINIMIZER BRACKET: DX 0.000462656 5.14062e-05 DU -0.310489 0.00746286 DUDX -1234.06 -89.1795 38.2935 PRESSURE: 3748 -4398.31 -79.7778 -52.7199 -79.7778 -4381.9 -13.6946 -52.7199 -13.6946 -3924.86 GPRESSURE: 3748 -4394.8 -83.3287 -53.3817 -76.8119 -4374.75 -14.0287 -52.578 -14.815 -3921.29 ENERGY: 3748 2607.2084 3618.3351 5536.1637 8.9713 -91328.1202 2444.9927 0.0000 0.0000 0.0000 -77112.4489 0.0000 -77112.4489 -77112.4489 0.0000 -4235.0216 -4230.2826 329585.6008 -4235.0216 -4230.2826 LINE MINIMIZER BRACKET: DX 9.7809e-06 4.16253e-05 DU -0.00504507 0.0125079 DUDX -89.1795 -64.9185 38.2935 PRESSURE: 3749 -4398.29 -79.7813 -52.7178 -79.7813 -4381.87 -13.6919 -52.7178 -13.6919 -3924.85 GPRESSURE: 3749 -4394.78 -83.3339 -53.3786 -76.8183 -4374.72 -14.0207 -52.5725 -14.8145 -3921.29 ENERGY: 3749 2607.2094 3618.3392 5536.1641 8.9711 -91328.1240 2444.9992 0.0000 0.0000 0.0000 -77112.4411 0.0000 -77112.4411 -77112.4411 0.0000 -4235.0042 -4230.2606 329585.6008 -4235.0042 -4230.2606 LINE MINIMIZER BRACKET: DX 9.7809e-06 4.16253e-06 DU -0.00504507 0.00773788 DUDX -89.1795 -64.9185 -54.5835 PRESSURE: 3750 -4398.31 -79.7778 -52.7199 -79.7778 -4381.9 -13.6946 -52.7199 -13.6946 -3924.86 GPRESSURE: 3750 -4394.8 -83.3287 -53.3817 -76.8119 -4374.75 -14.0287 -52.578 -14.815 -3921.29 TIMING: 3750 CPU: 38.5866, 0.0102369/step Wall: 38.5866, 0.0102369/step, 0.000710894 hours remaining, 3724.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750 2607.2084 3618.3351 5536.1637 8.9713 -91328.1202 2444.9927 0.0000 0.0000 0.0000 -77112.4489 0.0000 -77112.4489 -77112.4489 0.0000 -4235.0216 -4230.2826 329585.6008 -4235.0216 -4230.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER REDUCING GRADIENT FROM 2307.07 TO 2.30707 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 -4395.99 -78.153 -51.7263 -78.153 -4377.26 -17.0935 -51.7263 -17.0935 -3916.64 GPRESSURE: 3751 -4393 -82.1962 -51.1389 -75.9721 -4371.77 -16.3263 -50.5227 -17.761 -3916.24 ENERGY: 3751 2606.4981 3618.7292 5536.1894 8.9763 -91329.0699 2445.3159 0.0000 0.0000 0.0000 -77113.3609 0.0000 -77113.3609 -77113.3609 0.0000 -4229.9613 -4227.0028 329585.6008 -4229.9613 -4227.0028 PRESSURE: 3752 -4394.16 -76.5399 -50.7632 -76.5399 -4373.12 -20.4118 -50.7632 -20.4118 -3908.73 GPRESSURE: 3752 -4391.22 -81.0771 -48.9172 -75.1442 -4368.86 -18.5482 -48.4885 -20.6268 -3911.09 ENERGY: 3752 2606.2219 3619.2750 5536.2232 8.9888 -91329.9936 2445.6925 0.0000 0.0000 0.0000 -77113.5922 0.0000 -77113.5922 -77113.5922 0.0000 -4225.3370 -4223.7253 329585.6008 -4225.3370 -4223.7253 PRESSURE: 3753 -4392.13 -73.3374 -48.9236 -73.3374 -4366.47 -27.151 -48.9236 -27.151 -3894.35 GPRESSURE: 3753 -4387.95 -78.8686 -44.5357 -73.5287 -4363.34 -23.1089 -44.4651 -26.5054 -3901.02 ENERGY: 3753 2606.9724 3620.8222 5536.3153 9.0357 -91331.9805 2446.6082 0.0000 0.0000 0.0000 -77112.2267 0.0000 -77112.2267 -77112.2267 0.0000 -4217.6503 -4217.4384 329585.6008 -4217.6503 -4217.4384 LINE MINIMIZER BRACKET: DX 0.000538291 0.00107658 DU -0.231301 1.36548 DUDX -1117.13 73.8924 2462.92 PRESSURE: 3754 -4394.32 -76.7029 -50.8516 -76.7029 -4373.5 -20.0863 -50.8516 -20.0863 -3909.52 GPRESSURE: 3754 -4391.39 -81.1909 -49.1322 -75.2276 -4369.14 -18.333 -48.6861 -20.3472 -3911.62 ENERGY: 3754 2606.2300 3619.2136 5536.2195 8.9872 -91329.8994 2445.6525 0.0000 0.0000 0.0000 -77113.5967 0.0000 -77113.5967 -77113.5967 0.0000 -4225.7763 -4224.0489 329585.6008 -4225.7763 -4224.0489 LINE MINIMIZER BRACKET: DX 0.000484462 5.38291e-05 DU -0.235753 0.00445182 DUDX -1117.13 -45.2371 73.8924 PRESSURE: 3755 -4394.3 -76.6767 -50.8368 -76.6767 -4373.44 -20.1562 -50.8368 -20.1562 -3909.38 GPRESSURE: 3755 -4391.37 -81.1733 -49.0948 -75.2154 -4369.09 -18.383 -48.6523 -20.4087 -3911.52 ENERGY: 3755 2606.2282 3619.2243 5536.2201 8.9875 -91329.9210 2445.6595 0.0000 0.0000 0.0000 -77113.6013 0.0000 -77113.6013 -77113.6013 0.0000 -4225.7040 -4223.9971 329585.6008 -4225.7040 -4223.9971 LINE MINIMIZER BRACKET: DX 9.51646e-06 4.43127e-05 DU -0.00460232 0.00905414 DUDX -45.2371 -24.2216 73.8924 PRESSURE: 3756 -4394.28 -76.6628 -50.8271 -76.6628 -4373.41 -20.1815 -50.8271 -20.1815 -3909.3 GPRESSURE: 3756 -4391.35 -81.1633 -49.0746 -75.2075 -4369.07 -18.3992 -48.6331 -20.4303 -3911.47 ENERGY: 3756 2606.2275 3619.2294 5536.2204 8.9876 -91329.9237 2445.6628 0.0000 0.0000 0.0000 -77113.5961 0.0000 -77113.5961 -77113.5961 0.0000 -4225.6620 -4223.9647 329585.6008 -4225.6620 -4223.9647 LINE MINIMIZER BRACKET: DX 9.51646e-06 4.43127e-06 DU -0.00460232 0.00517992 DUDX -45.2371 -24.2216 -14.3777 PRESSURE: 3757 -4394.3 -76.6767 -50.8368 -76.6767 -4373.44 -20.1562 -50.8368 -20.1562 -3909.38 GPRESSURE: 3757 -4391.37 -81.1733 -49.0948 -75.2154 -4369.09 -18.383 -48.6523 -20.4087 -3911.52 ENERGY: 3757 2606.2282 3619.2243 5536.2201 8.9875 -91329.9209 2445.6595 0.0000 0.0000 0.0000 -77113.6013 0.0000 -77113.6013 -77113.6013 0.0000 -4225.7040 -4223.9971 329585.6008 -4225.7040 -4223.9971 LINE MINIMIZER REDUCING GRADIENT FROM 2186.37 TO 2.18637 PRESSURE: 3758 -4392.41 -77.1409 -50.8516 -77.1409 -4370.79 -19.2417 -50.8516 -19.2417 -3904.49 GPRESSURE: 3758 -4391.55 -81.9162 -48.9024 -76.1368 -4369.53 -16.5307 -48.5509 -19.4 -3909.19 ENERGY: 3758 2606.1503 3619.0376 5536.1975 9.0282 -91331.0716 2446.1703 0.0000 0.0000 0.0000 -77114.4877 0.0000 -77114.4877 -77114.4877 0.0000 -4222.5608 -4223.4221 329585.6008 -4222.5608 -4223.4221 PRESSURE: 3759 -4391.1 -77.6554 -50.9175 -77.6554 -4368.55 -18.2786 -50.9175 -18.2786 -3900.1 GPRESSURE: 3759 -4391.88 -82.7188 -48.7516 -77.122 -4369.95 -14.6353 -48.4851 -18.3533 -3906.95 ENERGY: 3759 2606.4690 3618.9791 5536.1836 9.0762 -91332.2621 2446.7288 0.0000 0.0000 0.0000 -77114.8255 0.0000 -77114.8255 -77114.8255 0.0000 -4219.9142 -4222.9245 329585.6008 -4219.9142 -4222.9245 PRESSURE: 3760 -4389.82 -78.7101 -50.9635 -78.7101 -4365.47 -16.3465 -50.9635 -16.3465 -3892.7 GPRESSURE: 3760 -4392.55 -84.3894 -48.3365 -79.1488 -4370.91 -10.8477 -48.2454 -16.258 -3902.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2608.2971 3619.2471 5536.1820 9.1937 -91334.6657 2447.9904 0.0000 0.0000 0.0000 -77113.7555 0.0000 -77113.7555 -77113.7555 0.0000 -4215.9959 -4222.0466 329585.6008 -4215.9959 -4222.0466 LINE MINIMIZER BRACKET: DX 0.000542927 0.00108585 DU -0.337748 1.07 DUDX -1125.85 -64.3578 2063.49 PRESSURE: 3761 -4390.91 -77.7639 -50.9177 -77.7639 -4368.16 -18.0895 -50.9177 -18.0895 -3899.29 GPRESSURE: 3761 -4391.97 -82.8855 -48.7059 -77.3244 -4370.04 -14.2605 -48.4581 -18.1466 -3906.52 ENERGY: 3761 2606.5803 3618.9828 5536.1819 9.0866 -91332.5119 2446.8462 0.0000 0.0000 0.0000 -77114.8341 0.0000 -77114.8341 -77114.8341 0.0000 -4219.4526 -4222.8432 329585.6008 -4219.4526 -4222.8432 LINE MINIMIZER BRACKET: DX 0.000108585 0.000977268 DU -0.00863383 1.07863 DUDX -64.3578 147.99 2063.49 PRESSURE: 3762 -4390.97 -77.7278 -50.9297 -77.7278 -4368.27 -18.1423 -50.9297 -18.1423 -3899.55 GPRESSURE: 3762 -4391.94 -82.8306 -48.7329 -77.2575 -4370 -14.3738 -48.4781 -18.2057 -3906.66 ENERGY: 3762 2606.5424 3618.9810 5536.1824 9.0832 -91332.4269 2446.8078 0.0000 0.0000 0.0000 -77114.8301 0.0000 -77114.8301 -77114.8301 0.0000 -4219.5964 -4222.8649 329585.6008 -4219.5964 -4222.8649 LINE MINIMIZER BRACKET: DX 3.53174e-05 0.000977268 DU -0.00398763 1.07863 DUDX 78.8918 147.99 2063.49 PRESSURE: 3763 -4390.91 -77.7639 -50.9177 -77.7639 -4368.16 -18.0895 -50.9177 -18.0895 -3899.29 GPRESSURE: 3763 -4391.97 -82.8855 -48.7059 -77.3244 -4370.04 -14.2605 -48.4581 -18.1466 -3906.52 ENERGY: 3763 2606.5803 3618.9828 5536.1819 9.0866 -91332.5119 2446.8462 0.0000 0.0000 0.0000 -77114.8341 0.0000 -77114.8341 -77114.8341 0.0000 -4219.4526 -4222.8433 329585.6008 -4219.4526 -4222.8433 LINE MINIMIZER REDUCING GRADIENT FROM 2755.83 TO 2.75583 PRESSURE: 3764 -4389.97 -77.7561 -50.8819 -77.7561 -4367.7 -17.1069 -50.8819 -17.1069 -3904.61 GPRESSURE: 3764 -4392.32 -82.6914 -49.6358 -77.5941 -4369.85 -12.9181 -49.0994 -17.4048 -3910.04 ENERGY: 3764 2606.6926 3618.8454 5536.1486 9.1429 -91334.2534 2447.6720 0.0000 0.0000 0.0000 -77115.7520 0.0000 -77115.7520 -77115.7520 0.0000 -4220.7577 -4224.0707 329585.6008 -4220.7577 -4224.0707 PRESSURE: 3765 -4389.66 -77.7708 -50.8627 -77.7708 -4367.87 -16.0727 -50.8627 -16.0727 -3910.69 GPRESSURE: 3765 -4392.73 -82.5358 -50.5754 -77.9066 -4369.72 -11.5438 -49.7373 -16.625 -3913.78 ENERGY: 3765 2607.2580 3618.8547 5536.1247 9.2074 -91336.0627 2448.5619 0.0000 0.0000 0.0000 -77116.0561 0.0000 -77116.0561 -77116.0561 0.0000 -4222.7397 -4225.4134 329585.6008 -4222.7397 -4225.4134 PRESSURE: 3766 -4390.97 -77.6713 -50.8867 -77.6713 -4370.2 -13.9223 -50.8867 -13.9223 -3924.66 GPRESSURE: 3766 -4393.73 -82.1321 -52.4717 -78.4426 -4369.75 -8.74172 -51.0241 -15.0249 -3921.46 ENERGY: 3766 2609.7520 3619.3134 5536.1049 9.3613 -91339.7793 2450.5378 0.0000 0.0000 0.0000 -77114.7099 0.0000 -77114.7099 -77114.7099 0.0000 -4228.6090 -4228.3143 329585.6008 -4228.6090 -4228.3143 LINE MINIMIZER BRACKET: DX 0.000461546 0.000923091 DU -0.304084 1.34612 DUDX -1321.1 116.629 3007.27 PRESSURE: 3767 -4389.67 -77.7823 -50.8572 -77.7823 -4367.84 -16.1715 -50.8572 -16.1715 -3910.07 GPRESSURE: 3767 -4392.69 -82.5632 -50.4739 -77.8876 -4369.76 -11.6763 -49.6674 -16.6978 -3913.42 ENERGY: 3767 2607.1810 3618.8472 5536.1266 9.2006 -91335.8926 2448.4700 0.0000 0.0000 0.0000 -77116.0671 0.0000 -77116.0671 -77116.0671 0.0000 -4222.5272 -4225.2896 329585.6008 -4222.5272 -4225.2896 LINE MINIMIZER BRACKET: DX 0.000415391 4.61546e-05 DU -0.315164 0.0110796 DUDX -1321.1 -27.4841 116.629 PRESSURE: 3768 -4389.67 -77.7763 -50.8618 -77.7763 -4367.85 -16.1617 -50.8618 -16.1617 -3910.14 GPRESSURE: 3768 -4392.7 -82.5557 -50.4881 -77.8847 -4369.76 -11.6634 -49.6785 -16.6905 -3913.47 ENERGY: 3768 2607.1885 3618.8478 5536.1264 9.2013 -91335.9152 2448.4792 0.0000 0.0000 0.0000 -77116.0719 0.0000 -77116.0719 -77116.0719 0.0000 -4222.5549 -4225.3088 329585.6008 -4222.5549 -4225.3088 LINE MINIMIZER BRACKET: DX 4.61546e-06 4.15391e-05 DU -0.00481028 0.0158899 DUDX -27.4841 -13.0617 116.629 PRESSURE: 3769 -4389.68 -77.7717 -50.8589 -77.7717 -4367.85 -16.1509 -50.8589 -16.1509 -3910.19 GPRESSURE: 3769 -4392.71 -82.5498 -50.4941 -77.8834 -4369.75 -11.6494 -49.6816 -16.6822 -3913.49 ENERGY: 3769 2607.1953 3618.8485 5536.1263 9.2019 -91335.9286 2448.4875 0.0000 0.0000 0.0000 -77116.0692 0.0000 -77116.0692 -77116.0692 0.0000 -4222.5715 -4225.3176 329585.6008 -4222.5715 -4225.3176 LINE MINIMIZER BRACKET: DX 4.61546e-06 4.15391e-06 DU -0.00481028 0.0026947 DUDX -27.4841 -13.0617 -0.0942026 PRESSURE: 3770 -4389.67 -77.7763 -50.8618 -77.7763 -4367.85 -16.1617 -50.8618 -16.1617 -3910.14 GPRESSURE: 3770 -4392.7 -82.5557 -50.4881 -77.8847 -4369.76 -11.6634 -49.6785 -16.6905 -3913.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2607.1885 3618.8478 5536.1264 9.2013 -91335.9152 2448.4792 0.0000 0.0000 0.0000 -77116.0719 0.0000 -77116.0719 -77116.0719 0.0000 -4222.5549 -4225.3088 329585.6008 -4222.5549 -4225.3088 LINE MINIMIZER REDUCING GRADIENT FROM 2473.61 TO 2.47361 PRESSURE: 3771 -4389.73 -78.994 -48.9061 -78.994 -4369.74 -16.9437 -48.9061 -16.9437 -3912.36 GPRESSURE: 3771 -4391.87 -83.0306 -49.3282 -79.1981 -4369.2 -12.568 -47.9935 -17.7337 -3912.35 ENERGY: 3771 2607.1297 3618.7650 5536.0817 9.1944 -91337.2546 2449.1047 0.0000 0.0000 0.0000 -77116.9791 0.0000 -77116.9791 -77116.9791 0.0000 -4223.9457 -4224.4747 329585.6008 -4223.9457 -4224.4747 PRESSURE: 3772 -4390.38 -80.1749 -46.9558 -80.1749 -4372.37 -17.7512 -46.9558 -17.7512 -3915.24 GPRESSURE: 3772 -4391.11 -83.4849 -48.1683 -80.4989 -4368.89 -13.5077 -46.3035 -18.8116 -3911.44 ENERGY: 3772 2607.5081 3618.8195 5536.0447 9.1937 -91338.7200 2449.7832 0.0000 0.0000 0.0000 -77117.3708 0.0000 -77117.3708 -77117.3708 0.0000 -4225.9976 -4223.8124 329585.6008 -4225.9976 -4223.8124 PRESSURE: 3773 -4393.27 -82.55 -43.0107 -82.55 -4379.03 -19.3714 -43.0107 -19.3714 -3922.27 GPRESSURE: 3773 -4389.66 -84.4626 -45.7777 -83.1548 -4368.19 -15.4155 -42.8601 -20.9915 -3909.49 ENERGY: 3773 2609.5783 3619.3413 5535.9935 9.2111 -91341.5544 2451.3019 0.0000 0.0000 0.0000 -77116.1284 0.0000 -77116.1284 -77116.1284 0.0000 -4231.5244 -4222.4467 329585.6008 -4231.5244 -4222.4467 LINE MINIMIZER BRACKET: DX 0.000504171 0.00100834 DU -0.391715 1.24245 DUDX -1234.49 6.22372 2496.83 PRESSURE: 3774 -4390.31 -80.0714 -47.1427 -80.0714 -4372.1 -17.6749 -47.1427 -17.6749 -3914.91 GPRESSURE: 3774 -4391.2 -83.4527 -48.2753 -80.3848 -4368.94 -13.419 -46.4644 -18.707 -3911.51 ENERGY: 3774 2607.4506 3618.8079 5536.0480 9.1935 -91338.5774 2449.7129 0.0000 0.0000 0.0000 -77117.3645 0.0000 -77117.3645 -77117.3645 0.0000 -4225.7740 -4223.8823 329585.6008 -4225.7740 -4223.8823 LINE MINIMIZER BRACKET: DX 5.04171e-05 0.00100834 DU -0.00631292 1.24245 DUDX -118.025 6.22372 2496.83 PRESSURE: 3775 -4390.37 -80.1632 -46.9727 -80.1632 -4372.34 -17.7459 -46.9727 -17.7459 -3915.21 GPRESSURE: 3775 -4391.11 -83.48 -48.1773 -80.4864 -4368.89 -13.5011 -46.3176 -18.8035 -3911.45 ENERGY: 3775 2607.5021 3618.8183 5536.0450 9.1937 -91338.7044 2449.7761 0.0000 0.0000 0.0000 -77117.3692 0.0000 -77117.3692 -77117.3692 0.0000 -4225.9735 -4223.8177 329585.6008 -4225.9735 -4223.8177 LINE MINIMIZER BRACKET: DX 5.04171e-06 0.00100834 DU -0.00164584 1.24245 DUDX -6.21857 6.22372 2496.83 PRESSURE: 3776 -4390.37 -80.1715 -46.9572 -80.1715 -4372.37 -17.75 -46.9572 -17.75 -3915.24 GPRESSURE: 3776 -4391.11 -83.4819 -48.1689 -80.4955 -4368.89 -13.5065 -46.3047 -18.81 -3911.44 ENERGY: 3776 2607.5075 3618.8194 5536.0447 9.1937 -91338.7179 2449.7824 0.0000 0.0000 0.0000 -77117.3702 0.0000 -77117.3702 -77117.3702 0.0000 -4225.9946 -4223.8123 329585.6008 -4225.9946 -4223.8123 LINE MINIMIZER BRACKET: DX 5.04171e-07 0.00100834 DU -0.000659677 1.24245 DUDX 4.97883 6.22372 2496.83 PRESSURE: 3777 -4390.38 -80.1749 -46.9558 -80.1749 -4372.37 -17.7512 -46.9558 -17.7512 -3915.24 GPRESSURE: 3777 -4391.11 -83.4849 -48.1683 -80.4989 -4368.89 -13.5076 -46.3035 -18.8116 -3911.44 ENERGY: 3777 2607.5081 3618.8195 5536.0447 9.1937 -91338.7200 2449.7832 0.0000 0.0000 0.0000 -77117.3708 0.0000 -77117.3708 -77117.3708 0.0000 -4225.9976 -4223.8124 329585.6008 -4225.9976 -4223.8124 LINE MINIMIZER REDUCING GRADIENT FROM 2246.61 TO 2.24661 PRESSURE: 3778 -4390.53 -80.3712 -47.3811 -80.3712 -4373.4 -18.7029 -47.3811 -18.7029 -3915.94 GPRESSURE: 3778 -4390.75 -83.1743 -48.2527 -80.9574 -4369.64 -14.3981 -46.1266 -20.0559 -3910.38 ENERGY: 3778 2607.3448 3618.3973 5535.9789 9.1487 -91339.7224 2450.5529 0.0000 0.0000 0.0000 -77118.2998 0.0000 -77118.2998 -77118.2998 0.0000 -4226.6229 -4223.5920 329585.6008 -4226.6229 -4223.5920 PRESSURE: 3779 -4391.13 -80.5605 -47.8522 -80.5605 -4374.75 -19.6883 -47.8522 -19.6883 -3916.95 GPRESSURE: 3779 -4390.39 -82.8762 -48.3714 -81.4248 -4370.3 -15.3209 -45.9832 -21.3369 -3909.22 ENERGY: 3779 2607.6155 3618.1137 5535.9227 9.1155 -91340.6332 2451.3698 0.0000 0.0000 0.0000 -77118.4959 0.0000 -77118.4959 -77118.4959 0.0000 -4227.6108 -4223.3010 329585.6008 -4227.6108 -4223.3010 PRESSURE: 3780 -4393.95 -81.0058 -48.8645 -81.0058 -4378.86 -21.5807 -48.8645 -21.5807 -3920.56 GPRESSURE: 3780 -4389.9 -82.3731 -48.6522 -82.4584 -4371.69 -17.096 -45.723 -23.8342 -3907.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2609.4601 3617.9625 5535.8390 9.0842 -91342.5624 2453.1483 0.0000 0.0000 0.0000 -77117.0682 0.0000 -77117.0682 -77117.0682 0.0000 -4231.1219 -4222.9460 329585.6008 -4231.1219 -4222.9460 LINE MINIMIZER BRACKET: DX 0.000521598 0.0010432 DU -0.19614 1.42769 DUDX -1048.33 151.059 2557.63 PRESSURE: 3781 -4391.04 -80.5269 -47.7835 -80.5269 -4374.51 -19.5396 -47.7835 -19.5396 -3916.75 GPRESSURE: 3781 -4390.47 -82.9122 -48.3534 -81.3525 -4370.18 -15.1811 -46.0031 -21.1463 -3909.36 ENERGY: 3781 2607.5501 3618.1458 5535.9302 9.1195 -91340.4990 2451.2498 0.0000 0.0000 0.0000 -77118.5036 0.0000 -77118.5036 -77118.5036 0.0000 -4227.4362 -4223.3355 329585.6008 -4227.4362 -4223.3355 LINE MINIMIZER BRACKET: DX 0.000446857 7.47417e-05 DU -0.203829 0.00768879 DUDX -1048.33 -20.8835 151.059 PRESSURE: 3782 -4391.05 -80.5343 -47.7938 -80.5343 -4374.53 -19.5533 -47.7938 -19.5533 -3916.77 GPRESSURE: 3782 -4390.46 -82.9126 -48.3582 -81.3639 -4370.19 -15.1943 -46.0047 -21.1642 -3909.34 ENERGY: 3782 2607.5562 3618.1425 5535.9294 9.1191 -91340.5100 2451.2618 0.0000 0.0000 0.0000 -77118.5009 0.0000 -77118.5009 -77118.5009 0.0000 -4227.4503 -4223.3291 329585.6008 -4227.4503 -4223.3291 LINE MINIMIZER BRACKET: DX 0.000446857 7.47417e-06 DU -0.203829 0.00265461 DUDX -1048.33 -20.8835 -3.6915 PRESSURE: 3783 -4391.04 -80.5269 -47.7835 -80.5269 -4374.51 -19.5396 -47.7835 -19.5396 -3916.75 GPRESSURE: 3783 -4390.47 -82.9122 -48.3534 -81.3525 -4370.18 -15.1811 -46.0031 -21.1463 -3909.36 ENERGY: 3783 2607.5501 3618.1458 5535.9302 9.1195 -91340.4990 2451.2498 0.0000 0.0000 0.0000 -77118.5036 0.0000 -77118.5036 -77118.5036 0.0000 -4227.4362 -4223.3355 329585.6008 -4227.4362 -4223.3355 LINE MINIMIZER REDUCING GRADIENT FROM 2471.47 TO 2.47147 PRESSURE: 3784 -4390.16 -80.0818 -49.2862 -80.0818 -4375.38 -19.5253 -49.2862 -19.5253 -3921.58 GPRESSURE: 3784 -4390.12 -82.22 -49.1833 -81.4247 -4372.16 -15.5987 -46.7953 -21.8989 -3913.08 ENERGY: 3784 2607.3808 3617.6048 5535.8519 9.0934 -91341.6665 2452.3525 0.0000 0.0000 0.0000 -77119.3832 0.0000 -77119.3832 -77119.3832 0.0000 -4229.0383 -4225.1236 329585.6008 -4229.0383 -4225.1236 PRESSURE: 3785 -4389.86 -79.7322 -50.8048 -79.7322 -4376.83 -19.4535 -50.8048 -19.4535 -3926.88 GPRESSURE: 3785 -4389.86 -81.639 -50.015 -81.6108 -4374.26 -15.9511 -47.5879 -22.6018 -3916.84 ENERGY: 3785 2607.6500 3617.2141 5535.7818 9.0755 -91342.8757 2453.5072 0.0000 0.0000 0.0000 -77119.6471 0.0000 -77119.6471 -77119.6471 0.0000 -4231.1896 -4226.9889 329585.6008 -4231.1896 -4226.9889 PRESSURE: 3786 -4390.75 -78.9084 -53.8272 -78.9084 -4381.38 -19.325 -53.8272 -19.325 -3939.03 GPRESSURE: 3786 -4389.34 -80.3987 -51.6283 -81.9097 -4378.69 -16.6887 -49.1018 -24.0243 -3924.58 ENERGY: 3786 2609.5077 3616.8837 5535.6663 9.0643 -91345.3478 2455.9762 0.0000 0.0000 0.0000 -77118.2495 0.0000 -77118.2495 -77118.2495 0.0000 -4237.0530 -4230.8696 329585.6008 -4237.0530 -4230.8696 LINE MINIMIZER BRACKET: DX 0.000495799 0.000991598 DU -0.263906 1.39757 DUDX -1183.44 107.675 2702.85 PRESSURE: 3787 -4389.86 -79.7706 -50.6509 -79.7706 -4376.66 -19.4377 -50.6509 -19.4377 -3926.3 GPRESSURE: 3787 -4389.88 -81.6988 -49.9304 -81.5957 -4374.06 -15.8922 -47.5067 -22.5081 -3916.44 ENERGY: 3787 2607.6033 3617.2464 5535.7885 9.0769 -91342.7478 2453.3894 0.0000 0.0000 0.0000 -77119.6433 0.0000 -77119.6433 -77119.6433 0.0000 -4230.9438 -4226.7926 329585.6008 -4230.9438 -4226.7926 LINE MINIMIZER BRACKET: DX 4.95799e-05 0.000991598 DU -0.0037364 1.39757 DUDX -21.6351 107.675 2702.85 PRESSURE: 3788 -4389.85 -79.7445 -50.7559 -79.7445 -4376.77 -19.4538 -50.7559 -19.4538 -3926.7 GPRESSURE: 3788 -4389.86 -81.6579 -49.9873 -81.6075 -4374.2 -15.9389 -47.5605 -22.5789 -3916.72 ENERGY: 3788 2607.6358 3617.2234 5535.7838 9.0759 -91342.8331 2453.4725 0.0000 0.0000 0.0000 -77119.6417 0.0000 -77119.6417 -77119.6417 0.0000 -4231.1110 -4226.9254 329585.6008 -4231.1110 -4226.9254 LINE MINIMIZER BRACKET: DX 1.45833e-05 0.000991598 DU -0.00536849 1.39757 DUDX 69.6172 107.675 2702.85 PRESSURE: 3789 -4389.86 -79.7322 -50.8048 -79.7322 -4376.83 -19.4535 -50.8048 -19.4535 -3926.88 GPRESSURE: 3789 -4389.86 -81.639 -50.015 -81.6108 -4374.26 -15.9511 -47.5879 -22.6018 -3916.84 ENERGY: 3789 2607.6500 3617.2141 5535.7818 9.0755 -91342.8757 2453.5072 0.0000 0.0000 0.0000 -77119.6471 0.0000 -77119.6471 -77119.6471 0.0000 -4231.1896 -4226.9889 329585.6008 -4231.1896 -4226.9889 LINE MINIMIZER REDUCING GRADIENT FROM 2422.69 TO 2.42269 PRESSURE: 3790 -4389.22 -82.6179 -50.2026 -82.6179 -4378.18 -17.1943 -50.2026 -17.1943 -3924.94 GPRESSURE: 3790 -4388.57 -83.9049 -49.2913 -84.5293 -4375.15 -14.9687 -46.7315 -21.4114 -3915.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2607.7874 3617.0185 5535.7055 9.0618 -91344.4822 2454.3438 0.0000 0.0000 0.0000 -77120.5652 0.0000 -77120.5652 -77120.5652 0.0000 -4230.7762 -4226.2919 329585.6008 -4230.7762 -4226.2919 PRESSURE: 3791 -4389.1 -85.4099 -49.6127 -85.4099 -4379.94 -15.0094 -49.6127 -15.0094 -3923.42 GPRESSURE: 3791 -4387.3 -86.0944 -48.5618 -87.3658 -4375.97 -14.0634 -45.864 -20.2977 -3913.44 ENERGY: 3791 2608.3038 3616.9574 5535.6357 9.0537 -91346.0512 2455.2317 0.0000 0.0000 0.0000 -77120.8689 0.0000 -77120.8689 -77120.8689 0.0000 -4230.8205 -4225.5723 329585.6008 -4230.8205 -4225.5723 PRESSURE: 3792 -4390.81 -90.9081 -48.5597 -90.9081 -4385.16 -10.6022 -48.5597 -10.6022 -3922 GPRESSURE: 3792 -4385.19 -90.4291 -47.1858 -92.9892 -4377.87 -12.2053 -44.1872 -18.0372 -3910.27 ENERGY: 3792 2610.4783 3617.2389 5535.5162 9.0545 -91349.4005 2457.1649 0.0000 0.0000 0.0000 -77119.9477 0.0000 -77119.9477 -77119.9477 0.0000 -4232.6594 -4224.4429 329585.6008 -4232.6594 -4224.4429 LINE MINIMIZER BRACKET: DX 0.00048489 0.00096978 DU -0.303669 0.921189 DUDX -1276.22 -125.956 2190.3 PRESSURE: 3793 -4389.14 -85.9288 -49.514 -85.9288 -4380.34 -14.5791 -49.514 -14.5791 -3923.13 GPRESSURE: 3793 -4387.05 -86.4969 -48.4332 -87.894 -4376.13 -13.887 -45.7066 -20.0812 -3913.06 ENERGY: 3793 2608.4526 3616.9614 5535.6226 9.0528 -91346.3490 2455.4155 0.0000 0.0000 0.0000 -77120.8441 0.0000 -77120.8441 -77120.8441 0.0000 -4230.8706 -4225.4117 329585.6008 -4230.8706 -4225.4117 LINE MINIMIZER BRACKET: DX 0.00048489 9.6978e-05 DU -0.303669 0.0247414 DUDX -1276.22 -125.956 104.565 PRESSURE: 3794 -4389.11 -85.4879 -49.5934 -85.4879 -4379.99 -14.9368 -49.5934 -14.9368 -3923.37 GPRESSURE: 3794 -4387.26 -86.1525 -48.5374 -87.4452 -4375.99 -14.0322 -45.8359 -20.2605 -3913.38 ENERGY: 3794 2608.3273 3616.9577 5535.6335 9.0536 -91346.0984 2455.2619 0.0000 0.0000 0.0000 -77120.8643 0.0000 -77120.8643 -77120.8643 0.0000 -4230.8250 -4225.5436 329585.6008 -4230.8250 -4225.5436 LINE MINIMIZER BRACKET: DX 0.00048489 1.60268e-05 DU -0.303669 0.00458689 DUDX -1276.22 -125.956 -87.8481 PRESSURE: 3795 -4389.1 -85.4099 -49.6127 -85.4099 -4379.94 -15.0094 -49.6127 -15.0094 -3923.42 GPRESSURE: 3795 -4387.3 -86.0944 -48.5618 -87.3658 -4375.97 -14.0634 -45.864 -20.2977 -3913.44 ENERGY: 3795 2608.3038 3616.9574 5535.6357 9.0537 -91346.0512 2455.2317 0.0000 0.0000 0.0000 -77120.8689 0.0000 -77120.8689 -77120.8689 0.0000 -4230.8205 -4225.5723 329585.6008 -4230.8205 -4225.5723 LINE MINIMIZER REDUCING GRADIENT FROM 2642.35 TO 2.64235 PRESSURE: 3796 -4389.72 -86.4261 -49.295 -86.4261 -4378.46 -15.5198 -49.295 -15.5198 -3915.75 GPRESSURE: 3796 -4385.89 -86.2908 -48.6472 -87.682 -4373.46 -15.3774 -45.8174 -20.8157 -3907.46 ENERGY: 3796 2608.3113 3617.1773 5535.5865 9.0553 -91347.7618 2455.7798 0.0000 0.0000 0.0000 -77121.8517 0.0000 -77121.8517 -77121.8517 0.0000 -4227.9762 -4222.2710 329585.6008 -4227.9762 -4222.2710 PRESSURE: 3797 -4390.95 -87.4104 -49.084 -87.4104 -4377.49 -16.0088 -49.084 -16.0088 -3908.63 GPRESSURE: 3797 -4384.59 -86.4701 -48.8305 -87.9821 -4370.96 -16.6702 -45.8587 -21.317 -3901.59 ENERGY: 3797 2608.7415 3617.5460 5535.5463 9.0679 -91349.5154 2456.3787 0.0000 0.0000 0.0000 -77122.2349 0.0000 -77122.2349 -77122.2349 0.0000 -4225.6893 -4219.0463 329585.6008 -4225.6893 -4219.0463 PRESSURE: 3798 -4395.13 -89.431 -48.6257 -89.431 -4377.09 -16.9199 -48.6257 -16.9199 -3895.77 GPRESSURE: 3798 -4382.2 -86.9254 -49.1036 -88.6752 -4366.03 -19.1991 -45.8241 -22.2697 -3889.89 ENERGY: 3798 2610.8737 3618.7304 5535.4932 9.1263 -91353.0445 2457.7326 0.0000 0.0000 0.0000 -77121.0884 0.0000 -77121.0884 -77121.0884 0.0000 -4222.6622 -4212.7055 329585.6008 -4222.6622 -4212.7055 LINE MINIMIZER BRACKET: DX 0.000483008 0.000966016 DU -0.383192 1.14654 DUDX -1355.62 -65.1744 2530.76 PRESSURE: 3799 -4391.26 -87.6171 -49.013 -87.6171 -4377.31 -16.0982 -49.013 -16.0982 -3907.27 GPRESSURE: 3799 -4384.33 -86.5183 -48.8358 -88.0534 -4370.42 -16.9213 -45.8326 -21.4097 -3900.43 ENERGY: 3799 2608.8784 3617.6376 5535.5394 9.0718 -91349.8546 2456.5047 0.0000 0.0000 0.0000 -77122.2228 0.0000 -77122.2228 -77122.2228 0.0000 -4225.2794 -4218.3922 329585.6008 -4225.2794 -4218.3922 LINE MINIMIZER BRACKET: DX 0.000483008 9.66016e-05 DU -0.383192 0.0120835 DUDX -1355.62 -65.1744 193.499 PRESSURE: 3800 -4391 -87.4508 -49.0788 -87.4508 -4377.46 -16.0219 -49.0788 -16.0219 -3908.41 GPRESSURE: 3800 -4384.54 -86.4834 -48.8386 -88.0002 -4370.87 -16.7113 -45.8608 -21.3305 -3901.41 TIMING: 3800 CPU: 39.1035, 0.0103386/step Wall: 39.1035, 0.0103386/step, 0.000574369 hours remaining, 3724.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 2608.7638 3617.5613 5535.5451 9.0686 -91349.5779 2456.4001 0.0000 0.0000 0.0000 -77122.2390 0.0000 -77122.2390 -77122.2390 0.0000 -4225.6228 -4218.9392 329585.6008 -4225.6228 -4218.9392 LINE MINIMIZER BRACKET: DX 1.65456e-05 8.0056e-05 DU -0.00410263 0.0161861 DUDX -65.1744 -20.889 193.499 PRESSURE: 3801 -4391.03 -87.4685 -49.0705 -87.4685 -4377.45 -16.025 -49.0705 -16.025 -3908.3 GPRESSURE: 3801 -4384.53 -86.4884 -48.8366 -88.0064 -4370.83 -16.7273 -45.8562 -21.3337 -3901.31 ENERGY: 3801 2608.7747 3617.5687 5535.5445 9.0689 -91349.6081 2456.4105 0.0000 0.0000 0.0000 -77122.2407 0.0000 -77122.2407 -77122.2407 0.0000 -4225.5909 -4218.8877 329585.6008 -4225.5909 -4218.8877 LINE MINIMIZER BRACKET: DX 8.0056e-06 7.20504e-05 DU -0.00174749 0.0179336 DUDX -20.889 0.557344 193.499 LINE MINIMIZER REDUCING GRADIENT FROM 2495.74 TO 2.49574 PRESSURE: 3802 -4387.29 -87.6499 -49.5553 -87.6499 -4375.02 -17.3021 -49.5553 -17.3021 -3905.59 GPRESSURE: 3802 -4381.07 -86.3156 -49.7052 -87.6123 -4369.79 -17.3633 -47.1093 -21.2674 -3901.67 ENERGY: 3802 2608.3943 3617.5832 5535.5298 9.0860 -91351.0329 2457.2295 0.0000 0.0000 0.0000 -77123.2101 0.0000 -77123.2101 -77123.2101 0.0000 -4222.6335 -4217.5100 329585.6008 -4222.6335 -4217.5100 PRESSURE: 3803 -4383.99 -87.9016 -50.0817 -87.9016 -4373.1 -18.5497 -50.0817 -18.5497 -3903.33 GPRESSURE: 3803 -4377.55 -86.2289 -50.6008 -87.3029 -4368.78 -17.9695 -48.3806 -21.1748 -3902.06 ENERGY: 3803 2608.4055 3617.7258 5535.5234 9.1105 -91352.4346 2458.0961 0.0000 0.0000 0.0000 -77123.5733 0.0000 -77123.5733 -77123.5733 0.0000 -4220.1424 -4216.1302 329585.6008 -4220.1424 -4216.1302 PRESSURE: 3804 -4378.97 -88.2672 -51.2471 -88.2672 -4370.81 -21.1238 -51.2471 -21.1238 -3900.26 GPRESSURE: 3804 -4370.59 -85.9679 -52.4212 -86.586 -4366.88 -19.2688 -50.9308 -21.0937 -3902.98 ENERGY: 3804 2609.6046 3618.3959 5535.5354 9.1820 -91355.2721 2459.9761 0.0000 0.0000 0.0000 -77122.5781 0.0000 -77122.5781 -77122.5781 0.0000 -4216.6786 -4213.4826 329585.6008 -4216.6786 -4213.4826 LINE MINIMIZER BRACKET: DX 0.000481619 0.000963238 DU -0.363177 0.995182 DUDX -1326.23 -153.617 2207.09 PRESSURE: 3805 -4383.41 -87.9327 -50.1809 -87.9327 -4372.75 -18.8135 -50.1809 -18.8135 -3902.92 GPRESSURE: 3805 -4376.86 -86.1946 -50.7696 -87.2243 -4368.56 -18.1047 -48.6253 -21.1737 -3902.12 ENERGY: 3805 2608.4548 3617.7697 5535.5231 9.1163 -91352.7078 2458.2752 0.0000 0.0000 0.0000 -77123.5687 0.0000 -77123.5687 -77123.5687 0.0000 -4219.6950 -4215.8485 329585.6008 -4219.6950 -4215.8485 LINE MINIMIZER BRACKET: DX 0.000481619 9.63238e-05 DU -0.363177 0.00456035 DUDX -1326.23 -153.617 81.3279 PRESSURE: 3806 -4383.77 -87.9133 -50.1233 -87.9133 -4372.96 -18.6403 -50.1233 -18.6403 -3903.18 GPRESSURE: 3806 -4377.29 -86.2152 -50.6691 -87.273 -4368.69 -18.0102 -48.4776 -21.1656 -3902.09 ENERGY: 3806 2608.4225 3617.7420 5535.5232 9.1127 -91352.5415 2458.1643 0.0000 0.0000 0.0000 -77123.5767 0.0000 -77123.5767 -77123.5767 0.0000 -4219.9720 -4216.0252 329585.6008 -4219.9720 -4216.0252 LINE MINIMIZER BRACKET: DX 3.68155e-05 5.95083e-05 DU -0.00345787 0.00801822 DUDX -153.617 -63.8079 81.3279 PRESSURE: 3807 -4383.72 -87.9114 -50.1321 -87.9114 -4372.94 -18.6656 -50.1321 -18.6656 -3903.14 GPRESSURE: 3807 -4377.23 -86.2063 -50.6849 -87.2601 -4368.68 -18.0231 -48.5003 -21.1644 -3902.09 ENERGY: 3807 2608.4273 3617.7463 5535.5232 9.1133 -91352.5731 2458.1821 0.0000 0.0000 0.0000 -77123.5810 0.0000 -77123.5810 -77123.5810 0.0000 -4219.9328 -4216.0025 329585.6008 -4219.9328 -4216.0025 LINE MINIMIZER BRACKET: DX 9.56211e-06 4.99462e-05 DU -0.00426363 0.0122819 DUDX -63.8079 -40.497 81.3279 PRESSURE: 3808 -4383.69 -87.915 -50.1381 -87.915 -4372.92 -18.679 -50.1381 -18.679 -3903.12 GPRESSURE: 3808 -4377.19 -86.2066 -50.6948 -87.2584 -4368.67 -18.0293 -48.5137 -21.1636 -3902.1 ENERGY: 3808 2608.4298 3617.7486 5535.5232 9.1136 -91352.5877 2458.1914 0.0000 0.0000 0.0000 -77123.5812 0.0000 -77123.5812 -77123.5812 0.0000 -4219.9101 -4215.9883 329585.6008 -4219.9101 -4215.9883 LINE MINIMIZER BRACKET: DX 4.99462e-06 4.49516e-05 DU -0.000158479 0.0124403 DUDX -40.497 -28.3271 81.3279 PRESSURE: 3809 -4383.65 -87.9171 -50.1469 -87.9171 -4372.9 -18.6858 -50.1469 -18.6858 -3903.09 GPRESSURE: 3809 -4377.15 -86.2059 -50.7066 -87.2549 -4368.66 -18.0303 -48.5297 -21.1578 -3902.09 ENERGY: 3809 2608.4322 3617.7506 5535.5231 9.1138 -91352.5940 2458.1998 0.0000 0.0000 0.0000 -77123.5745 0.0000 -77123.5745 -77123.5745 0.0000 -4219.8817 -4215.9677 329585.6008 -4219.8817 -4215.9677 LINE MINIMIZER BRACKET: DX 4.99462e-06 4.49516e-06 DU -0.000158479 0.00671244 DUDX -40.497 -28.3271 -17.3811 PRESSURE: 3810 -4383.69 -87.915 -50.1381 -87.915 -4372.92 -18.679 -50.1381 -18.679 -3903.12 GPRESSURE: 3810 -4377.19 -86.2066 -50.6948 -87.2584 -4368.67 -18.0294 -48.5137 -21.1637 -3902.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2608.4298 3617.7486 5535.5232 9.1136 -91352.5877 2458.1914 0.0000 0.0000 0.0000 -77123.5812 0.0000 -77123.5812 -77123.5812 0.0000 -4219.9101 -4215.9883 329585.6008 -4219.9101 -4215.9883 LINE MINIMIZER REDUCING GRADIENT FROM 2822.8 TO 2.8228 PRESSURE: 3811 -4376.68 -89.3774 -50.6356 -89.3774 -4370.82 -17.1466 -50.6356 -17.1466 -3896.75 GPRESSURE: 3811 -4373.35 -87.5905 -51.0264 -88.6095 -4368.83 -15.7249 -49.5172 -18.6064 -3899.62 ENERGY: 3811 2608.0204 3617.4999 5535.5046 9.1032 -91353.7170 2459.0796 0.0000 0.0000 0.0000 -77124.5092 0.0000 -77124.5092 -77124.5092 0.0000 -4214.7497 -4213.9328 329585.6008 -4214.7497 -4213.9328 PRESSURE: 3812 -4370.37 -90.7097 -51.0977 -90.7097 -4369.27 -15.5555 -51.0977 -15.5555 -3890.95 GPRESSURE: 3812 -4369.65 -88.8616 -51.2993 -89.8485 -4369.01 -13.3613 -50.454 -15.9971 -3897.23 ENERGY: 3812 2608.0703 3617.3909 5535.4929 9.0982 -91354.8931 2460.0203 0.0000 0.0000 0.0000 -77124.8205 0.0000 -77124.8205 -77124.8205 0.0000 -4210.1979 -4211.9624 329585.6008 -4210.1979 -4211.9624 PRESSURE: 3813 -4359.52 -93.4806 -52.0713 -93.4806 -4367.95 -12.2955 -52.0713 -12.2955 -3880.88 GPRESSURE: 3813 -4362.33 -91.5523 -51.8274 -92.4601 -4369.57 -8.57002 -52.2759 -10.7212 -3892.5 ENERGY: 3813 2609.5527 3617.5923 5535.4899 9.1040 -91357.2702 2462.0638 0.0000 0.0000 0.0000 -77123.4675 0.0000 -77123.4675 -77123.4675 0.0000 -4202.7832 -4208.1343 329585.6008 -4202.7832 -4208.1343 LINE MINIMIZER BRACKET: DX 0.000452561 0.000905122 DU -0.311325 1.35302 DUDX -1404.13 20.384 2892.85 PRESSURE: 3814 -4371 -90.578 -51.0695 -90.578 -4369.44 -15.7186 -51.0695 -15.7186 -3891.52 GPRESSURE: 3814 -4370.04 -88.7354 -51.2903 -89.7252 -4369.03 -13.601 -50.3807 -16.2616 -3897.48 ENERGY: 3814 2608.0447 3617.3955 5535.4937 9.0984 -91354.7973 2459.9239 0.0000 0.0000 0.0000 -77124.8411 0.0000 -77124.8411 -77124.8411 0.0000 -4210.6537 -4212.1845 329585.6008 -4210.6537 -4212.1845 LINE MINIMIZER BRACKET: DX 0.000407305 4.52561e-05 DU -0.331879 0.0205538 DUDX -1404.13 -122.342 20.384 PRESSURE: 3815 -4370.94 -90.5964 -51.0719 -90.5964 -4369.41 -15.7014 -51.0719 -15.7014 -3891.45 GPRESSURE: 3815 -4370 -88.7527 -51.2907 -89.7422 -4369.02 -13.5751 -50.3878 -16.2334 -3897.45 ENERGY: 3815 2608.0472 3617.3949 5535.4936 9.0984 -91354.8042 2459.9341 0.0000 0.0000 0.0000 -77124.8360 0.0000 -77124.8360 -77124.8360 0.0000 -4210.6013 -4212.1571 329585.6008 -4210.6013 -4212.1571 LINE MINIMIZER BRACKET: DX 0.000407305 4.80195e-06 DU -0.331879 0.00507254 DUDX -1404.13 -122.342 -107.236 PRESSURE: 3816 -4371 -90.578 -51.0695 -90.578 -4369.44 -15.7186 -51.0695 -15.7186 -3891.52 GPRESSURE: 3816 -4370.04 -88.7354 -51.2903 -89.7252 -4369.03 -13.601 -50.3807 -16.2616 -3897.48 ENERGY: 3816 2608.0447 3617.3955 5535.4937 9.0984 -91354.7973 2459.9239 0.0000 0.0000 0.0000 -77124.8411 0.0000 -77124.8411 -77124.8411 0.0000 -4210.6537 -4212.1845 329585.6008 -4210.6537 -4212.1845 LINE MINIMIZER REDUCING GRADIENT FROM 2530.79 TO 2.53079 PRESSURE: 3817 -4368.42 -88.4542 -51.0879 -88.4542 -4366.78 -16.2448 -51.0879 -16.2448 -3885.54 GPRESSURE: 3817 -4370.04 -86.7792 -50.6694 -87.9705 -4366.52 -14.4795 -50.2085 -17.1629 -3892.1 ENERGY: 3817 2607.7823 3617.4803 5535.4593 9.0641 -91356.2074 2460.6640 0.0000 0.0000 0.0000 -77125.7573 0.0000 -77125.7573 -77125.7573 0.0000 -4206.9129 -4209.5524 329585.6008 -4206.9129 -4209.5524 PRESSURE: 3818 -4366.41 -86.3369 -51.1212 -86.3369 -4364.56 -16.7518 -51.1212 -16.7518 -3880.04 GPRESSURE: 3818 -4370.11 -84.8335 -50.0489 -86.2308 -4363.98 -15.3509 -50.03 -18.0558 -3886.77 ENERGY: 3818 2607.8949 3617.6969 5535.4337 9.0388 -91357.6302 2461.4500 0.0000 0.0000 0.0000 -77126.1158 0.0000 -77126.1158 -77126.1158 0.0000 -4203.6709 -4206.9537 329585.6008 -4203.6709 -4206.9537 PRESSURE: 3819 -4363.94 -82.0189 -51.1828 -82.0189 -4361.84 -17.8019 -51.1828 -17.8019 -3870.44 GPRESSURE: 3819 -4370.35 -80.8987 -48.7526 -82.681 -4359.19 -17.1391 -49.5888 -19.9066 -3876.22 ENERGY: 3819 2609.2485 3618.5259 5535.4087 9.0153 -91360.5599 2463.1633 0.0000 0.0000 0.0000 -77125.1981 0.0000 -77125.1981 -77125.1981 0.0000 -4198.7380 -4201.9189 329585.6008 -4198.7380 -4201.9189 LINE MINIMIZER BRACKET: DX 0.000482636 0.000965271 DU -0.358478 0.917747 DUDX -1387.89 -240.619 2070.9 PRESSURE: 3820 -4366.07 -85.8956 -51.1235 -85.8956 -4364.2 -16.8687 -51.1235 -16.8687 -3879 GPRESSURE: 3820 -4370.14 -84.4275 -49.9152 -85.866 -4363.5 -15.5399 -49.9861 -18.2535 -3885.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2607.9632 3617.7566 5535.4296 9.0348 -91357.9313 2461.6144 0.0000 0.0000 0.0000 -77126.1326 0.0000 -77126.1326 -77126.1326 0.0000 -4203.0910 -4206.4476 329585.6008 -4203.0910 -4206.4476 LINE MINIMIZER BRACKET: DX 9.74758e-05 0.000867795 DU -0.0167724 0.93452 DUDX -240.619 -8.30984 2070.9 PRESSURE: 3821 -4365.77 -85.4937 -51.1099 -85.4937 -4363.89 -16.9706 -51.1099 -16.9706 -3878.09 GPRESSURE: 3821 -4370.14 -84.0603 -49.7823 -85.5311 -4363.06 -15.7077 -49.9311 -18.4264 -3884.76 ENERGY: 3821 2608.0369 3617.8144 5535.4263 9.0315 -91358.1919 2461.7624 0.0000 0.0000 0.0000 -77126.1204 0.0000 -77126.1204 -77126.1204 0.0000 -4202.5827 -4205.9876 329585.6008 -4202.5827 -4205.9876 LINE MINIMIZER BRACKET: DX 9.74758e-05 8.67795e-05 DU -0.0167724 0.012147 DUDX -240.619 -8.30984 198.659 PRESSURE: 3822 -4366.04 -85.8512 -51.116 -85.8512 -4364.17 -16.876 -51.116 -16.876 -3878.91 GPRESSURE: 3822 -4370.14 -84.3867 -49.8966 -85.8285 -4363.46 -15.5538 -49.975 -18.2679 -3885.62 ENERGY: 3822 2607.9700 3617.7622 5535.4293 9.0345 -91357.9607 2461.6291 0.0000 0.0000 0.0000 -77126.1356 0.0000 -77126.1356 -77126.1356 0.0000 -4203.0435 -4206.4051 329585.6008 -4203.0435 -4206.4051 LINE MINIMIZER BRACKET: DX 8.67795e-06 7.81016e-05 DU -0.00297719 0.0151242 DUDX -8.30984 12.3815 198.659 PRESSURE: 3823 -4366.04 -85.8538 -51.1165 -85.8538 -4364.18 -16.8757 -51.1165 -16.8757 -3878.92 GPRESSURE: 3823 -4370.13 -84.3891 -49.8982 -85.8305 -4363.46 -15.5528 -49.9759 -18.2669 -3885.63 ENERGY: 3823 2607.9694 3617.7617 5535.4293 9.0345 -91357.9578 2461.6277 0.0000 0.0000 0.0000 -77126.1353 0.0000 -77126.1353 -77126.1353 0.0000 -4203.0482 -4206.4093 329585.6008 -4203.0482 -4206.4093 LINE MINIMIZER BRACKET: DX 8.67795e-07 7.81016e-05 DU -0.000280683 0.0151242 DUDX 10.3188 12.3815 198.659 PRESSURE: 3824 -4366.04 -85.8512 -51.116 -85.8512 -4364.17 -16.876 -51.116 -16.876 -3878.91 GPRESSURE: 3824 -4370.14 -84.3867 -49.8966 -85.8285 -4363.46 -15.5538 -49.975 -18.2679 -3885.62 ENERGY: 3824 2607.9700 3617.7622 5535.4293 9.0345 -91357.9607 2461.6291 0.0000 0.0000 0.0000 -77126.1356 0.0000 -77126.1356 -77126.1356 0.0000 -4203.0435 -4206.4051 329585.6008 -4203.0435 -4206.4051 LINE MINIMIZER REDUCING GRADIENT FROM 2569.69 TO 2.56969 PRESSURE: 3825 -4366.57 -85.2919 -50.4276 -85.2919 -4364.15 -18.7038 -50.4276 -18.7038 -3886.06 GPRESSURE: 3825 -4369.66 -84.4251 -48.8833 -85.7782 -4362.1 -17.365 -49.5118 -20.3356 -3890.09 ENERGY: 3825 2607.9163 3617.8674 5535.4026 9.0214 -91359.9751 2462.7477 0.0000 0.0000 0.0000 -77127.0197 0.0000 -77127.0197 -77127.0197 0.0000 -4205.5931 -4207.2829 329585.6008 -4205.5931 -4207.2829 PRESSURE: 3826 -4367.64 -84.6569 -49.7769 -84.6569 -4364.69 -20.5495 -49.7769 -20.5495 -3893.58 GPRESSURE: 3826 -4369.22 -84.3937 -47.891 -85.6554 -4360.8 -19.2038 -49.0575 -22.4326 -3894.5 ENERGY: 3826 2608.2776 3618.1055 5535.3842 9.0163 -91361.9747 2463.9150 0.0000 0.0000 0.0000 -77127.2760 0.0000 -77127.2760 -77127.2760 0.0000 -4208.6378 -4208.1708 329585.6008 -4208.6378 -4208.1708 PRESSURE: 3827 -4371.57 -83.5257 -48.5701 -83.5257 -4367.41 -24.2153 -48.5701 -24.2153 -3910.38 GPRESSURE: 3827 -4368.61 -84.4741 -45.946 -85.5604 -4358.28 -22.8866 -48.1654 -26.6179 -3903.72 ENERGY: 3827 2610.2494 3618.9809 5535.3726 9.0299 -91366.1340 2466.3998 0.0000 0.0000 0.0000 -77126.1015 0.0000 -77126.1015 -77126.1015 0.0000 -4216.4516 -4210.2044 329585.6008 -4216.4516 -4210.2044 LINE MINIMIZER BRACKET: DX 0.00046375 0.0009275 DU -0.25635 1.17454 DUDX -1291.09 -7.83401 2578.97 PRESSURE: 3828 -4367.93 -84.5403 -49.6837 -84.5403 -4364.9 -20.9287 -49.6837 -20.9287 -3895.18 GPRESSURE: 3828 -4369.14 -84.3981 -47.7283 -85.6422 -4360.57 -19.5843 -49.0007 -22.8631 -3895.42 ENERGY: 3828 2608.3997 3618.1691 5535.3816 9.0163 -91362.3968 2464.1544 0.0000 0.0000 0.0000 -77127.2758 0.0000 -77127.2758 -77127.2758 0.0000 -4209.3342 -4208.3765 329585.6008 -4209.3342 -4208.3765 LINE MINIMIZER BRACKET: DX 0.00046375 9.275e-05 DU -0.25635 0.000262716 DUDX -1291.09 -7.83401 249.646 PRESSURE: 3829 -4367.76 -84.6117 -49.7361 -84.6117 -4364.77 -20.67 -49.7361 -20.67 -3894.17 GPRESSURE: 3829 -4369.21 -84.3928 -47.825 -85.6477 -4360.71 -19.3239 -49.0299 -22.5726 -3894.84 ENERGY: 3829 2608.3205 3618.1282 5535.3832 9.0163 -91362.1365 2464.0027 0.0000 0.0000 0.0000 -77127.2857 0.0000 -77127.2857 -77127.2857 0.0000 -4208.8992 -4208.2545 329585.6008 -4208.8992 -4208.2545 LINE MINIMIZER BRACKET: DX 3.406e-05 5.869e-05 DU -0.00961074 0.00987346 DUDX -7.83401 86.6689 249.646 PRESSURE: 3830 -4367.75 -84.6168 -49.7378 -84.6168 -4364.76 -20.653 -49.7378 -20.653 -3894.08 GPRESSURE: 3830 -4369.21 -84.3931 -47.8299 -85.6483 -4360.72 -19.3074 -49.0298 -22.5532 -3894.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2608.3154 3618.1255 5535.3833 9.0163 -91362.1130 2463.9923 0.0000 0.0000 0.0000 -77127.2802 0.0000 -77127.2802 -77127.2802 0.0000 -4208.8632 -4208.2397 329585.6008 -4208.8632 -4208.2397 LINE MINIMIZER BRACKET: DX 4.00167e-06 5.869e-05 DU -0.00540979 0.00987346 DUDX 75.5614 86.6689 249.646 PRESSURE: 3831 -4367.76 -84.6117 -49.7361 -84.6117 -4364.77 -20.67 -49.7361 -20.67 -3894.17 GPRESSURE: 3831 -4369.21 -84.3928 -47.825 -85.6477 -4360.71 -19.3239 -49.0299 -22.5726 -3894.84 ENERGY: 3831 2608.3205 3618.1282 5535.3832 9.0163 -91362.1365 2464.0027 0.0000 0.0000 0.0000 -77127.2857 0.0000 -77127.2857 -77127.2857 0.0000 -4208.8992 -4208.2545 329585.6008 -4208.8992 -4208.2545 LINE MINIMIZER REDUCING GRADIENT FROM 2777.32 TO 2.77732 PRESSURE: 3832 -4370.01 -87.0161 -50.0875 -87.0161 -4367.47 -20.4944 -50.0875 -20.4944 -3898.67 GPRESSURE: 3832 -4369.04 -87.5467 -48.2893 -88.2556 -4362.46 -18.0931 -50.142 -21.7363 -3897.96 ENERGY: 3832 2608.5679 3617.6950 5535.3493 9.0146 -91364.0870 2465.2614 0.0000 0.0000 0.0000 -77128.1988 0.0000 -77128.1988 -77128.1988 0.0000 -4212.0510 -4209.8189 329585.6008 -4212.0510 -4209.8189 PRESSURE: 3833 -4372.92 -89.454 -50.3823 -89.454 -4370.73 -20.3654 -50.3823 -20.3654 -3903.75 GPRESSURE: 3833 -4368.96 -90.7301 -48.6839 -90.8931 -4364.2 -16.9187 -51.1763 -20.9557 -3901.17 ENERGY: 3833 2609.2262 3617.3937 5535.3210 9.0180 -91366.0708 2466.5746 0.0000 0.0000 0.0000 -77128.5373 0.0000 -77128.5373 -77128.5373 0.0000 -4215.8017 -4211.4448 329585.6008 -4215.8017 -4211.4448 PRESSURE: 3834 -4380.41 -94.254 -51.1333 -94.254 -4379.26 -20.0121 -51.1333 -20.0121 -3915.33 GPRESSURE: 3834 -4368.79 -97.0378 -49.5997 -96.0802 -4367.96 -14.4902 -53.3427 -19.3131 -3907.54 ENERGY: 3834 2611.7798 3617.1872 5535.2813 9.0399 -91370.0537 2469.3689 0.0000 0.0000 0.0000 -77127.3966 0.0000 -77127.3966 -77127.3966 0.0000 -4224.9981 -4214.7658 329585.6008 -4224.9981 -4214.7658 LINE MINIMIZER BRACKET: DX 0.00043769 0.00087538 DU -0.338521 1.14073 DUDX -1438.42 -94.1831 2617.03 PRESSURE: 3835 -4373.54 -89.9296 -50.4658 -89.9296 -4371.47 -20.3433 -50.4658 -20.3433 -3904.83 GPRESSURE: 3835 -4368.91 -91.3557 -48.7867 -91.408 -4364.56 -16.6885 -51.4074 -20.8038 -3901.82 ENERGY: 3835 2609.4072 3617.3493 5535.3160 9.0193 -91366.4602 2466.8439 0.0000 0.0000 0.0000 -77128.5245 0.0000 -77128.5245 -77128.5245 0.0000 -4216.6101 -4211.7629 329585.6008 -4216.6101 -4211.7629 LINE MINIMIZER BRACKET: DX 0.00043769 8.7538e-05 DU -0.338521 0.0128626 DUDX -1438.42 -94.1831 175.487 PRESSURE: 3836 -4373.04 -89.5513 -50.395 -89.5513 -4370.85 -20.3647 -50.395 -20.3647 -3903.96 GPRESSURE: 3836 -4368.95 -90.8565 -48.7006 -90.9977 -4364.25 -16.8782 -51.2179 -20.9295 -3901.29 ENERGY: 3836 2609.2603 3617.3846 5535.3200 9.0183 -91366.1394 2466.6270 0.0000 0.0000 0.0000 -77128.5293 0.0000 -77128.5293 -77128.5293 0.0000 -4215.9491 -4211.4981 329585.6008 -4215.9491 -4211.4981 LINE MINIMIZER BRACKET: DX 0.00043769 1.70964e-05 DU -0.338521 0.00803165 DUDX -1438.42 -94.1831 -41.5452 PRESSURE: 3837 -4372.92 -89.454 -50.3823 -89.454 -4370.73 -20.3654 -50.3823 -20.3654 -3903.75 GPRESSURE: 3837 -4368.96 -90.7301 -48.6839 -90.8931 -4364.2 -16.9187 -51.1763 -20.9557 -3901.17 ENERGY: 3837 2609.2262 3617.3937 5535.3210 9.0180 -91366.0708 2466.5746 0.0000 0.0000 0.0000 -77128.5373 0.0000 -77128.5373 -77128.5373 0.0000 -4215.8017 -4211.4448 329585.6008 -4215.8017 -4211.4448 LINE MINIMIZER REDUCING GRADIENT FROM 2607.57 TO 2.60757 PRESSURE: 3838 -4375.39 -88.4565 -50.835 -88.4565 -4371.11 -20.7859 -50.835 -20.7859 -3901.65 GPRESSURE: 3838 -4370.91 -90.6625 -49.3419 -89.8445 -4365.03 -16.9012 -52.0733 -20.8828 -3898.51 ENERGY: 3838 2609.1585 3616.8761 5535.2768 9.0328 -91367.3255 2467.5419 0.0000 0.0000 0.0000 -77129.4393 0.0000 -77129.4393 -77129.4393 0.0000 -4216.0518 -4211.4836 329585.6008 -4216.0518 -4211.4836 PRESSURE: 3839 -4378.47 -87.4166 -51.2156 -87.4166 -4372.09 -21.249 -51.2156 -21.249 -3899.97 GPRESSURE: 3839 -4372.97 -90.5531 -49.92 -88.7531 -4365.97 -16.9369 -52.8841 -20.857 -3895.82 ENERGY: 3839 2609.4722 3616.4835 5535.2395 9.0553 -91368.6149 2468.5564 0.0000 0.0000 0.0000 -77129.8080 0.0000 -77129.8080 -77129.8080 0.0000 -4216.8436 -4211.5852 329585.6008 -4216.8436 -4211.5852 PRESSURE: 3840 -4386.16 -85.5896 -52.1511 -85.5896 -4375.48 -21.908 -52.1511 -21.908 -3898.28 GPRESSURE: 3840 -4377.13 -90.5524 -51.2289 -86.7821 -4367.76 -16.768 -54.641 -20.5767 -3890.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2611.2458 3616.0728 5535.1856 9.1234 -91371.2317 2470.7306 0.0000 0.0000 0.0000 -77128.8735 0.0000 -77128.8735 -77128.8735 0.0000 -4219.9719 -4211.8966 329585.6008 -4219.9719 -4211.8966 LINE MINIMIZER BRACKET: DX 0.000464349 0.000928698 DU -0.368664 0.934496 DUDX -1426.01 -242.197 2137.31 PRESSURE: 3841 -4379.17 -87.2267 -51.3036 -87.2267 -4372.33 -21.3277 -51.3036 -21.3277 -3899.67 GPRESSURE: 3841 -4373.4 -90.549 -50.0471 -88.5513 -4366.14 -16.9295 -53.0568 -20.8413 -3895.27 ENERGY: 3841 2609.5807 3616.4199 5535.2329 9.0607 -91368.8675 2468.7651 0.0000 0.0000 0.0000 -77129.8082 0.0000 -77129.8082 -77129.8082 0.0000 -4217.0558 -4211.6031 329585.6008 -4217.0558 -4211.6031 LINE MINIMIZER BRACKET: DX 9.28698e-05 0.000835829 DU -0.000147871 0.934644 DUDX -242.197 -5.06165 2137.31 LINE MINIMIZER REDUCING GRADIENT FROM 3017.38 TO 3.01738 PRESSURE: 3842 -4379.52 -85.8459 -50.5815 -85.8459 -4370.63 -21.5257 -50.5815 -21.5257 -3904.56 GPRESSURE: 3842 -4373.88 -90.3609 -49.2941 -87.296 -4365.49 -17.9404 -52.1978 -21.5271 -3897.7 ENERGY: 3842 2609.1517 3616.2413 5535.1980 9.1053 -91370.2668 2469.8150 0.0000 0.0000 0.0000 -77130.7554 0.0000 -77130.7554 -77130.7554 0.0000 -4218.2387 -4212.3588 329585.6008 -4218.2387 -4212.3588 PRESSURE: 3843 -4380.49 -84.455 -49.7787 -84.455 -4369.55 -21.7322 -49.7787 -21.7322 -3909.98 GPRESSURE: 3843 -4374.38 -90.1522 -48.4494 -86.0156 -4364.85 -18.9755 -51.2466 -22.2327 -3900.16 ENERGY: 3843 2609.1537 3616.2152 5535.1728 9.1612 -91371.6581 2470.9212 0.0000 0.0000 0.0000 -77131.0339 0.0000 -77131.0339 -77131.0339 0.0000 -4220.0040 -4213.1273 329585.6008 -4220.0040 -4213.1273 PRESSURE: 3844 -4384.39 -81.7618 -48.3696 -81.7618 -4369.39 -22.1724 -48.3696 -22.1724 -3922.56 GPRESSURE: 3844 -4375.59 -89.7719 -46.9391 -83.4728 -4363.76 -21.0965 -49.5002 -23.6959 -3905.26 ENERGY: 3844 2610.4544 3616.6202 5535.1516 9.3070 -91374.5584 2473.3074 0.0000 0.0000 0.0000 -77129.7178 0.0000 -77129.7178 -77129.7178 0.0000 -4225.4463 -4214.8707 329585.6008 -4225.4463 -4214.8707 LINE MINIMIZER BRACKET: DX 0.000422231 0.000844463 DU -0.278552 1.31614 DUDX -1512.02 -1.32666 3040.99 PRESSURE: 3845 -4380.81 -84.1776 -49.6369 -84.1776 -4369.42 -21.7865 -49.6369 -21.7865 -3911.11 GPRESSURE: 3845 -4374.54 -90.1085 -48.2991 -85.7577 -4364.74 -19.1941 -51.0716 -22.3869 -3900.64 ENERGY: 3845 2609.2058 3616.2282 5535.1690 9.1737 -91371.9531 2471.1493 0.0000 0.0000 0.0000 -77131.0270 0.0000 -77131.0270 -77131.0270 0.0000 -4220.4477 -4213.3046 329585.6008 -4220.4477 -4213.3046 LINE MINIMIZER BRACKET: DX 0.000422231 8.44463e-05 DU -0.278552 0.00690356 DUDX -1512.02 -1.32666 301.581 PRESSURE: 3846 -4380.51 -84.4228 -49.7619 -84.4228 -4369.52 -21.7351 -49.7619 -21.7351 -3910.1 GPRESSURE: 3846 -4374.38 -90.1431 -48.4319 -85.9854 -4364.83 -18.9949 -51.2261 -22.2454 -3900.21 ENERGY: 3846 2609.1581 3616.2162 5535.1724 9.1624 -91371.6843 2470.9439 0.0000 0.0000 0.0000 -77131.0311 0.0000 -77131.0311 -77131.0311 0.0000 -4220.0434 -4213.1408 329585.6008 -4220.0434 -4213.1408 LINE MINIMIZER BRACKET: DX 0.000422231 8.44463e-06 DU -0.278552 0.00279034 DUDX -1512.02 -1.32666 28.9583 PRESSURE: 3847 -4380.49 -84.4525 -49.7771 -84.4525 -4369.54 -21.7334 -49.7771 -21.7334 -3909.99 GPRESSURE: 3847 -4374.38 -90.1521 -48.4477 -86.0133 -4364.85 -18.9783 -51.2446 -22.235 -3900.16 ENERGY: 3847 2609.1541 3616.2153 5535.1728 9.1613 -91371.6608 2470.9235 0.0000 0.0000 0.0000 -77131.0337 0.0000 -77131.0337 -77131.0337 0.0000 -4220.0079 -4213.1287 329585.6008 -4220.0079 -4213.1287 LINE MINIMIZER BRACKET: DX 0.000422231 8.44463e-07 DU -0.278552 0.000184011 DUDX -1512.02 -1.32666 1.70533 LINE MINIMIZER REDUCING GRADIENT FROM 2547.72 TO 2.54772 PRESSURE: 3848 -4379.74 -86.1256 -50.0083 -86.1256 -4367.7 -20.0771 -50.0083 -20.0771 -3909.02 GPRESSURE: 3848 -4373.97 -92.1843 -48.4574 -87.8724 -4364.36 -17.9029 -51.0335 -21.1519 -3899.42 ENERGY: 3848 2609.1371 3616.1524 5535.1437 9.1681 -91373.3666 2471.8180 0.0000 0.0000 0.0000 -77131.9474 0.0000 -77131.9474 -77131.9474 0.0000 -4218.8239 -4212.5840 329585.6008 -4218.8239 -4212.5840 PRESSURE: 3849 -4379.43 -87.8806 -50.2443 -87.8806 -4366.34 -18.3344 -50.2443 -18.3344 -3908.51 GPRESSURE: 3849 -4373.5 -94.2813 -48.4775 -89.7969 -4363.82 -16.7405 -50.8327 -19.9867 -3898.7 ENERGY: 3849 2609.5071 3616.2204 5535.1213 9.1786 -91375.0311 2472.7609 0.0000 0.0000 0.0000 -77132.2428 0.0000 -77132.2428 -77132.2428 0.0000 -4218.0937 -4212.0068 329585.6008 -4218.0937 -4212.0068 PRESSURE: 3850 -4380.45 -91.4582 -50.7251 -91.4582 -4365.37 -14.7616 -50.7251 -14.7616 -3908.97 GPRESSURE: 3850 -4372.71 -98.4892 -48.5398 -93.6336 -4362.91 -14.3408 -50.4315 -17.5582 -3897.45 TIMING: 3850 CPU: 39.6143, 0.010217/step Wall: 39.6143, 0.010217/step, 0.000425707 hours remaining, 3724.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850 2611.4110 3616.7494 5535.0968 9.2110 -91378.4663 2474.7959 0.0000 0.0000 0.0000 -77131.2022 0.0000 -77131.2022 -77131.2022 0.0000 -4218.2620 -4211.0229 329585.6008 -4218.2620 -4211.0229 LINE MINIMIZER BRACKET: DX 0.00045699 0.00091398 DU -0.295459 1.04058 DUDX -1334.49 -117.842 2330.19 PRESSURE: 3851 -4379.46 -88.2423 -50.2811 -88.2423 -4366.15 -17.9789 -50.2811 -17.9789 -3908.46 GPRESSURE: 3851 -4373.44 -94.7118 -48.4737 -90.1896 -4363.74 -16.5017 -50.7833 -19.7454 -3898.56 ENERGY: 3851 2609.6276 3616.2497 5535.1176 9.1812 -91375.3779 2472.9553 0.0000 0.0000 0.0000 -77132.2465 0.0000 -77132.2465 -77132.2465 0.0000 -4218.0241 -4211.9093 329585.6008 -4218.0241 -4211.9093 LINE MINIMIZER BRACKET: DX 9.1398e-05 0.000822582 DU -0.00364248 1.04423 DUDX -117.842 126.051 2330.19 PRESSURE: 3852 -4379.45 -88.1089 -50.2673 -88.1089 -4366.22 -18.1123 -50.2673 -18.1123 -3908.47 GPRESSURE: 3852 -4373.46 -94.5523 -48.4749 -90.0443 -4363.78 -16.5901 -50.803 -19.8352 -3898.6 ENERGY: 3852 2609.5800 3616.2380 5535.1190 9.1802 -91375.2442 2472.8812 0.0000 0.0000 0.0000 -77132.2459 0.0000 -77132.2459 -77132.2459 0.0000 -4218.0460 -4211.9439 329585.6008 -4218.0460 -4211.9439 LINE MINIMIZER BRACKET: DX 3.47213e-05 0.000822582 DU -0.000567442 1.04423 DUDX 33.3767 126.051 2330.19 PRESSURE: 3853 -4379.46 -88.2423 -50.2811 -88.2423 -4366.15 -17.9789 -50.2811 -17.9789 -3908.46 GPRESSURE: 3853 -4373.44 -94.7118 -48.4737 -90.1896 -4363.74 -16.5017 -50.7833 -19.7454 -3898.56 ENERGY: 3853 2609.6276 3616.2497 5535.1176 9.1812 -91375.3779 2472.9553 0.0000 0.0000 0.0000 -77132.2465 0.0000 -77132.2465 -77132.2465 0.0000 -4218.0241 -4211.9093 329585.6008 -4218.0241 -4211.9093 LINE MINIMIZER REDUCING GRADIENT FROM 2713.84 TO 2.71384 PRESSURE: 3854 -4378.08 -88.4777 -50.8973 -88.4777 -4363.18 -17.3125 -50.8973 -17.3125 -3898.79 GPRESSURE: 3854 -4373.18 -94.253 -49.195 -90.2303 -4361.7 -15.5991 -51.329 -19.0247 -3891.61 ENERGY: 3854 2609.8024 3616.2780 5535.0852 9.1447 -91377.2051 2473.7950 0.0000 0.0000 0.0000 -77133.0998 0.0000 -77133.0998 -77133.0998 0.0000 -4213.3519 -4208.8306 329585.6008 -4213.3519 -4208.8306 PRESSURE: 3855 -4377.32 -88.7959 -51.4581 -88.7959 -4360.78 -16.6954 -51.4581 -16.6954 -3889.63 GPRESSURE: 3855 -4372.99 -93.8442 -49.8789 -90.3219 -4359.66 -14.7513 -51.8344 -18.3523 -3884.72 ENERGY: 3855 2610.3878 3616.4453 5535.0606 9.1140 -91379.0438 2474.6875 0.0000 0.0000 0.0000 -77133.3486 0.0000 -77133.3486 -77133.3486 0.0000 -4209.2435 -4205.7895 329585.6008 -4209.2435 -4205.7895 PRESSURE: 3856 -4377.57 -89.4993 -52.5894 -89.4993 -4357.98 -15.4179 -52.5894 -15.4179 -3872.81 GPRESSURE: 3856 -4372.76 -93.0151 -51.2775 -90.4758 -4355.78 -13.0303 -52.8678 -16.9649 -3871.02 ENERGY: 3856 2612.7934 3617.1978 5535.0354 9.0702 -91382.8154 2476.6359 0.0000 0.0000 0.0000 -77132.0827 0.0000 -77132.0827 -77132.0827 0.0000 -4202.7834 -4199.8550 329585.6008 -4202.7834 -4199.8550 LINE MINIMIZER BRACKET: DX 0.00042889 0.000857781 DU -0.248754 1.26583 DUDX -1340.2 37.9536 2815.23 PRESSURE: 3857 -4377.35 -88.7512 -51.3984 -88.7512 -4361 -16.7471 -51.3984 -16.7471 -3890.52 GPRESSURE: 3857 -4372.99 -93.8712 -49.8059 -90.3009 -4359.87 -14.8267 -51.7796 -18.4086 -3885.4 ENERGY: 3857 2610.3107 3616.4223 5535.0627 9.1168 -91378.8565 2474.5959 0.0000 0.0000 0.0000 -77133.3481 0.0000 -77133.3481 -77133.3481 0.0000 -4209.6256 -4206.0881 329585.6008 -4209.6256 -4206.0881 LINE MINIMIZER BRACKET: DX 4.2889e-05 0.000857781 DU -0.000522494 1.26583 DUDX -100.199 37.9536 2815.23 PRESSURE: 3858 -4377.33 -88.7744 -51.4323 -88.7744 -4360.86 -16.7171 -51.4323 -16.7171 -3889.97 GPRESSURE: 3858 -4373 -93.8494 -49.8471 -90.3097 -4359.73 -14.7815 -51.81 -18.376 -3884.98 ENERGY: 3858 2610.3581 3616.4365 5535.0614 9.1150 -91378.9731 2474.6528 0.0000 0.0000 0.0000 -77133.3493 0.0000 -77133.3493 -77133.3493 0.0000 -4209.3877 -4205.9030 329585.6008 -4209.3877 -4205.9030 LINE MINIMIZER BRACKET: DX 2.66553e-05 1.62338e-05 DU -0.00125441 0.00073192 DUDX -100.199 -14.3606 37.9536 PRESSURE: 3859 -4377.33 -88.779 -51.438 -88.779 -4360.85 -16.7157 -51.438 -16.7157 -3889.93 GPRESSURE: 3859 -4373 -93.8509 -49.8532 -90.3135 -4359.72 -14.7792 -51.8156 -18.3744 -3884.95 ENERGY: 3859 2610.3617 3616.4375 5535.0613 9.1149 -91378.9827 2474.6570 0.0000 0.0000 0.0000 -77133.3503 0.0000 -77133.3503 -77133.3503 0.0000 -4209.3715 -4205.8906 329585.6008 -4209.3715 -4205.8906 LINE MINIMIZER BRACKET: DX 1.96079e-06 1.4273e-05 DU -0.00101472 0.00174664 DUDX -14.3606 -8.04908 37.9536 PRESSURE: 3860 -4377.33 -88.7802 -51.4404 -88.7802 -4360.84 -16.7133 -51.4404 -16.7133 -3889.9 GPRESSURE: 3860 -4373 -93.8498 -49.8561 -90.3136 -4359.71 -14.7758 -51.818 -18.3716 -3884.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2610.3643 3616.4383 5535.0613 9.1148 -91378.9873 2474.6600 0.0000 0.0000 0.0000 -77133.3487 0.0000 -77133.3487 -77133.3487 0.0000 -4209.3569 -4205.8787 329585.6008 -4209.3569 -4205.8787 LINE MINIMIZER BRACKET: DX 1.96079e-06 1.4273e-06 DU -0.00101472 0.00165059 DUDX -14.3606 -8.04908 -3.44127 PRESSURE: 3861 -4377.33 -88.779 -51.438 -88.779 -4360.85 -16.7157 -51.438 -16.7157 -3889.93 GPRESSURE: 3861 -4373 -93.8509 -49.8532 -90.3134 -4359.72 -14.7792 -51.8156 -18.3744 -3884.95 ENERGY: 3861 2610.3617 3616.4375 5535.0613 9.1149 -91378.9827 2474.6570 0.0000 0.0000 0.0000 -77133.3503 0.0000 -77133.3503 -77133.3503 0.0000 -4209.3715 -4205.8906 329585.6008 -4209.3715 -4205.8906 LINE MINIMIZER REDUCING GRADIENT FROM 2739.08 TO 2.73908 PRESSURE: 3862 -4372.08 -88.228 -51.4825 -88.228 -4356.65 -17.3151 -51.4825 -17.3151 -3885.97 GPRESSURE: 3862 -4369.87 -92.1436 -50.2901 -88.9661 -4356.5 -15.4274 -52.0384 -19.0909 -3883.02 ENERGY: 3862 2609.8704 3616.5970 5535.0155 9.0882 -91380.2550 2475.4834 0.0000 0.0000 0.0000 -77134.2005 0.0000 -77134.2005 -77134.2005 0.0000 -4204.8996 -4203.1317 329585.6008 -4204.8996 -4203.1317 PRESSURE: 3863 -4367.44 -87.6966 -51.6047 -87.6966 -4353.09 -17.9851 -51.6047 -17.9851 -3882.52 GPRESSURE: 3863 -4366.84 -90.4228 -50.8142 -87.6073 -4353.35 -16.1502 -52.3399 -19.8791 -3881.16 ENERGY: 3863 2609.7879 3616.9008 5534.9778 9.0701 -91381.5781 2476.3627 0.0000 0.0000 0.0000 -77134.4788 0.0000 -77134.4788 -77134.4788 0.0000 -4201.0161 -4200.4499 329585.6008 -4201.0161 -4200.4499 PRESSURE: 3864 -4359.79 -86.8445 -51.7036 -86.8445 -4347.84 -19.2811 -51.7036 -19.2811 -3877.17 GPRESSURE: 3864 -4360.86 -87.0957 -51.7366 -84.9761 -4347.19 -17.5645 -52.8293 -21.4084 -3877.66 ENERGY: 3864 2610.8516 3617.9418 5534.9265 9.0598 -91384.3134 2478.2847 0.0000 0.0000 0.0000 -77133.2490 0.0000 -77133.2490 -77133.2490 0.0000 -4194.9365 -4195.2371 329585.6008 -4194.9365 -4195.2371 LINE MINIMIZER BRACKET: DX 0.000436525 0.00087305 DU -0.278268 1.22981 DUDX -1368.85 4.80904 2768.45 PRESSURE: 3865 -4367.87 -87.753 -51.59 -87.753 -4353.46 -17.9254 -51.59 -17.9254 -3882.85 GPRESSURE: 3865 -4367.13 -90.5986 -50.7602 -87.7491 -4353.7 -16.0862 -52.3071 -19.8069 -3881.35 ENERGY: 3865 2609.7778 3616.8639 5534.9812 9.0715 -91381.4569 2476.2723 0.0000 0.0000 0.0000 -77134.4902 0.0000 -77134.4902 -77134.4902 0.0000 -4201.3937 -4200.7303 329585.6008 -4201.3937 -4200.7303 LINE MINIMIZER BRACKET: DX 0.000392873 4.36525e-05 DU -0.289639 0.0113709 DUDX -1368.85 -132.772 4.80904 PRESSURE: 3866 -4367.79 -87.737 -51.6005 -87.737 -4353.39 -17.9396 -51.6005 -17.9396 -3882.79 GPRESSURE: 3866 -4367.08 -90.563 -50.7773 -87.7187 -4353.64 -16.1007 -52.3206 -19.8231 -3881.32 ENERGY: 3866 2609.7792 3616.8701 5534.9806 9.0713 -91381.4727 2476.2875 0.0000 0.0000 0.0000 -77134.4840 0.0000 -77134.4840 -77134.4840 0.0000 -4201.3241 -4200.6774 329585.6008 -4201.3241 -4200.6774 LINE MINIMIZER BRACKET: DX 0.000392873 7.36897e-06 DU -0.289639 0.00612731 DUDX -1368.85 -132.772 -109.588 PRESSURE: 3867 -4367.87 -87.753 -51.59 -87.753 -4353.46 -17.9254 -51.59 -17.9254 -3882.85 GPRESSURE: 3867 -4367.13 -90.5986 -50.7602 -87.7491 -4353.7 -16.0862 -52.3071 -19.8069 -3881.35 ENERGY: 3867 2609.7778 3616.8639 5534.9812 9.0715 -91381.4569 2476.2723 0.0000 0.0000 0.0000 -77134.4902 0.0000 -77134.4902 -77134.4902 0.0000 -4201.3937 -4200.7303 329585.6008 -4201.3937 -4200.7303 LINE MINIMIZER REDUCING GRADIENT FROM 2403.32 TO 2.40332 PRESSURE: 3868 -4363.48 -88.9596 -53.0979 -88.9596 -4350.44 -18.5927 -53.0979 -18.5927 -3880.89 GPRESSURE: 3868 -4364.39 -91.0885 -52.5 -88.0378 -4352.09 -17.3954 -53.4621 -20.9992 -3881.38 ENERGY: 3868 2609.1306 3616.9176 5534.9043 9.0640 -91382.4115 2477.0536 0.0000 0.0000 0.0000 -77135.3414 0.0000 -77135.3414 -77135.3414 0.0000 -4198.2735 -4199.2842 329585.6008 -4198.2735 -4199.2842 PRESSURE: 3869 -4359.44 -90.2355 -54.6312 -90.2355 -4348.03 -19.2457 -54.6312 -19.2457 -3879.49 GPRESSURE: 3869 -4361.55 -91.621 -54.2791 -88.3639 -4350.6 -18.6924 -54.6572 -22.1715 -3881.58 ENERGY: 3869 2608.8709 3617.0863 5534.8333 9.0631 -91383.4088 2477.8780 0.0000 0.0000 0.0000 -77135.6772 0.0000 -77135.6772 -77135.6772 0.0000 -4195.6526 -4197.9069 329585.6008 -4195.6526 -4197.9069 PRESSURE: 3870 -4352.85 -92.8701 -57.772 -92.8701 -4344.62 -20.5235 -57.772 -20.5235 -3877.95 GPRESSURE: 3870 -4356.08 -92.6769 -57.9424 -89.0102 -4347.6 -21.2549 -57.1479 -24.4943 -3882.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2609.5146 3617.7696 5534.7086 9.0816 -91385.4466 2479.6594 0.0000 0.0000 0.0000 -77134.7127 0.0000 -77134.7127 -77134.7127 0.0000 -4191.8066 -4195.2638 329585.6008 -4191.8066 -4195.2638 LINE MINIMIZER BRACKET: DX 0.000472862 0.000945724 DU -0.335811 0.964554 DUDX -1263.13 -121.459 2170.87 PRESSURE: 3871 -4358.69 -90.4959 -54.9429 -90.4959 -4347.58 -19.3922 -54.9429 -19.3922 -3879.26 GPRESSURE: 3871 -4360.98 -91.7289 -54.6411 -88.4313 -4350.28 -18.9658 -54.9016 -22.4234 -3881.62 ENERGY: 3871 2608.8654 3617.1339 5534.8198 9.0638 -91383.6017 2478.0481 0.0000 0.0000 0.0000 -77135.6707 0.0000 -77135.6707 -77135.6707 0.0000 -4195.1745 -4197.6266 329585.6008 -4195.1745 -4197.6266 LINE MINIMIZER BRACKET: DX 0.000472862 9.45724e-05 DU -0.335811 0.00652275 DUDX -1263.13 -121.459 107.07 PRESSURE: 3872 -4359.19 -90.317 -54.7297 -90.317 -4347.89 -19.2908 -54.7297 -19.2908 -3879.4 GPRESSURE: 3872 -4361.36 -91.6539 -54.3931 -88.3848 -4350.5 -18.7784 -54.7347 -22.2512 -3881.58 ENERGY: 3872 2608.8674 3617.1010 5534.8289 9.0633 -91383.4672 2477.9321 0.0000 0.0000 0.0000 -77135.6745 0.0000 -77135.6745 -77135.6745 0.0000 -4195.4945 -4197.8134 329585.6008 -4195.4945 -4197.8134 LINE MINIMIZER BRACKET: DX 0.000472862 3.01598e-05 DU -0.335811 0.00276252 DUDX -1263.13 -121.459 -48.6091 PRESSURE: 3873 -4359.44 -90.2355 -54.6312 -90.2355 -4348.03 -19.2457 -54.6312 -19.2457 -3879.49 GPRESSURE: 3873 -4361.55 -91.621 -54.2791 -88.3639 -4350.6 -18.6924 -54.6572 -22.1715 -3881.58 ENERGY: 3873 2608.8709 3617.0863 5534.8333 9.0631 -91383.4089 2477.8780 0.0000 0.0000 0.0000 -77135.6772 0.0000 -77135.6772 -77135.6772 0.0000 -4195.6526 -4197.9069 329585.6008 -4195.6526 -4197.9069 LINE MINIMIZER REDUCING GRADIENT FROM 2999.41 TO 2.99941 PRESSURE: 3874 -4359.84 -90.9508 -56.7284 -90.9508 -4347.15 -19.6405 -56.7284 -19.6405 -3874.18 GPRESSURE: 3874 -4361.82 -92.3567 -56.7637 -88.5177 -4349.92 -19.1032 -56.2936 -22.2871 -3878.19 ENERGY: 3874 2608.8024 3616.9922 5534.7504 9.0521 -91385.0583 2478.7838 0.0000 0.0000 0.0000 -77136.6774 0.0000 -77136.6774 -77136.6774 0.0000 -4193.7205 -4196.6440 329585.6008 -4193.7205 -4196.6440 PRESSURE: 3875 -4360.75 -91.6511 -58.8264 -91.6511 -4346.92 -20.0882 -58.8264 -20.0882 -3869.39 GPRESSURE: 3875 -4362.07 -93.0434 -59.2613 -88.6202 -4349.32 -19.5672 -57.9321 -22.4467 -3874.86 ENERGY: 3875 2609.0990 3617.0256 5534.6741 9.0469 -91386.7315 2479.7434 0.0000 0.0000 0.0000 -77137.1426 0.0000 -77137.1426 -77137.1426 0.0000 -4192.3523 -4195.4210 329585.6008 -4192.3523 -4195.4210 PRESSURE: 3876 -4364.44 -93.2031 -62.937 -93.2031 -4348.2 -20.9112 -62.937 -20.9112 -3861.17 GPRESSURE: 3876 -4362.86 -94.4842 -64.1858 -88.8626 -4348.15 -20.4139 -61.1342 -22.6757 -3868.18 ENERGY: 3876 2610.7910 3617.4749 5534.5407 9.0542 -91390.1163 2481.8278 0.0000 0.0000 0.0000 -77136.4276 0.0000 -77136.4276 -77136.4276 0.0000 -4191.2676 -4193.0622 329585.6008 -4191.2676 -4193.0622 LINE MINIMIZER BRACKET: DX 0.000420675 0.000841349 DU -0.465178 0.714947 DUDX -1724.42 -445.498 2130.37 PRESSURE: 3877 -4361.26 -91.9189 -59.5183 -91.9189 -4346.96 -20.2158 -59.5183 -20.2158 -3867.81 GPRESSURE: 3877 -4362.23 -93.2989 -60.0897 -88.6737 -4349.11 -19.6973 -58.4673 -22.475 -3873.68 ENERGY: 3877 2609.2855 3617.0665 5534.6493 9.0465 -91387.3110 2480.0861 0.0000 0.0000 0.0000 -77137.1771 0.0000 -77137.1771 -77137.1771 0.0000 -4192.0102 -4195.0077 329585.6008 -4192.0102 -4195.0077 LINE MINIMIZER BRACKET: DX 0.000144689 0.00069666 DU -0.0345607 0.749507 DUDX -445.498 -4.23217 2130.37 PRESSURE: 3878 -4361.49 -92.0472 -59.8611 -92.0472 -4347.01 -20.2812 -59.8611 -20.2812 -3867.05 GPRESSURE: 3878 -4362.27 -93.4217 -60.5004 -88.6975 -4349.01 -19.7648 -58.7336 -22.4923 -3873.09 ENERGY: 3878 2609.3907 3617.0916 5534.6376 9.0465 -91387.5742 2480.2534 0.0000 0.0000 0.0000 -77137.1543 0.0000 -77137.1543 -77137.1543 0.0000 -4191.8495 -4194.7917 329585.6008 -4191.8495 -4194.7917 LINE MINIMIZER BRACKET: DX 0.000144689 6.9666e-05 DU -0.0345607 0.0228496 DUDX -445.498 -4.23217 208.506 PRESSURE: 3879 -4361.28 -91.9421 -59.5515 -91.9421 -4346.96 -20.2241 -59.5515 -20.2241 -3867.74 GPRESSURE: 3879 -4362.24 -93.3214 -60.1302 -88.6859 -4349.1 -19.7061 -58.4929 -22.4786 -3873.62 ENERGY: 3879 2609.2956 3617.0689 5534.6481 9.0465 -91387.3387 2480.1027 0.0000 0.0000 0.0000 -77137.1769 0.0000 -77137.1769 -77137.1769 0.0000 -4191.9951 -4194.9874 329585.6008 -4191.9951 -4194.9874 LINE MINIMIZER BRACKET: DX 0.000144689 6.9666e-06 DU -0.0345607 0.000205475 DUDX -445.498 -4.23217 16.9808 PRESSURE: 3880 -4361.26 -91.9202 -59.5215 -91.9202 -4346.96 -20.2169 -59.5215 -20.2169 -3867.81 GPRESSURE: 3880 -4362.23 -93.3002 -60.0936 -88.674 -4349.11 -19.6985 -58.4697 -22.4756 -3873.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2609.2865 3617.0667 5534.6492 9.0465 -91387.3136 2480.0878 0.0000 0.0000 0.0000 -77137.1770 0.0000 -77137.1770 -77137.1770 0.0000 -4192.0085 -4195.0055 329585.6008 -4192.0085 -4195.0055 LINE MINIMIZER BRACKET: DX 0.000144689 6.9666e-07 DU -0.0345607 0.000141826 DUDX -445.498 -4.23217 -2.10731 PRESSURE: 3881 -4361.26 -91.9189 -59.5183 -91.9189 -4346.96 -20.2158 -59.5183 -20.2158 -3867.81 GPRESSURE: 3881 -4362.23 -93.2989 -60.0897 -88.6737 -4349.11 -19.6973 -58.4673 -22.475 -3873.68 ENERGY: 3881 2609.2855 3617.0665 5534.6493 9.0465 -91387.3110 2480.0861 0.0000 0.0000 0.0000 -77137.1771 0.0000 -77137.1771 -77137.1771 0.0000 -4192.0102 -4195.0077 329585.6008 -4192.0102 -4195.0077 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3356.98 TO 3.35698 PRESSURE: 3882 -4370.62 -76.9046 -42.2311 -76.9046 -4365.4 -6.4002 -42.2311 -6.4002 -3951 GPRESSURE: 3882 -4366.66 -84.8639 -44.0476 -77.6174 -4355.44 2.27095 -45.4201 2.91626 -3924.54 ENERGY: 3882 2633.0277 3621.3130 5535.3142 9.2653 -91390.8591 2479.9759 0.0000 0.0000 0.0000 -77111.9629 0.0000 -77111.9629 -77111.9629 0.0000 -4229.0071 -4215.5448 329585.6008 -4229.0071 -4215.5448 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 25.2142 DUDX -3356.98 -3356.98 15656 PRESSURE: 3883 -4362.15 -89.2985 -56.4481 -89.2985 -4349.38 -17.7644 -56.4481 -17.7644 -3881.43 GPRESSURE: 3883 -4362.66 -91.8279 -57.2097 -86.7394 -4349.76 -15.8055 -56.1111 -17.9741 -3882.02 ENERGY: 3883 2609.0672 3616.7325 5534.7335 9.0308 -91387.9429 2479.9892 0.0000 0.0000 0.0000 -77138.3897 0.0000 -77138.3897 -77138.3897 0.0000 -4197.6520 -4198.1459 329585.6008 -4197.6520 -4198.1459 LINE MINIMIZER BRACKET: DX 0.000722722 0.00337328 DU -1.21253 26.4267 DUDX -3356.98 -2.10546 15656 LINE MINIMIZER REDUCING GRADIENT FROM 2126.49 TO 2.12649 PRESSURE: 3884 -4367.31 -88.4673 -57.1342 -88.4673 -4352.49 -19.1517 -57.1342 -19.1517 -3879.43 GPRESSURE: 3884 -4367.32 -91.3717 -57.1701 -86.2966 -4351.93 -17.2061 -56.0522 -18.6357 -3878.23 ENERGY: 3884 2609.3114 3616.4906 5534.7607 9.0375 -91388.7500 2479.8073 0.0000 0.0000 0.0000 -77139.3425 0.0000 -77139.3425 -77139.3425 0.0000 -4199.7430 -4199.1613 329585.6008 -4199.7430 -4199.1613 PRESSURE: 3885 -4372.62 -87.6502 -57.807 -87.6502 -4355.75 -20.5166 -57.807 -20.5166 -3877.57 GPRESSURE: 3885 -4372.05 -90.9252 -57.1223 -85.8678 -4354.17 -18.5861 -55.9847 -19.2758 -3874.5 ENERGY: 3885 2609.9719 3616.4250 5534.7952 9.0565 -91389.5721 2479.6431 0.0000 0.0000 0.0000 -77139.6805 0.0000 -77139.6805 -77139.6805 0.0000 -4201.9811 -4200.2406 329585.6008 -4201.9811 -4200.2406 PRESSURE: 3886 -4383.6 -86.0516 -59.148 -86.0516 -4362.61 -23.2485 -59.148 -23.2485 -3874.28 GPRESSURE: 3886 -4381.62 -90.0726 -57.0303 -85.0436 -4358.75 -21.3459 -55.8552 -20.5565 -3867.2 ENERGY: 3886 2612.5417 3616.8220 5534.8858 9.1313 -91391.2043 2479.3677 0.0000 0.0000 0.0000 -77138.4557 0.0000 -77138.4557 -77138.4557 0.0000 -4206.8319 -4202.5261 329585.6008 -4206.8319 -4202.5261 LINE MINIMIZER BRACKET: DX 0.000601318 0.00120264 DU -0.33797 1.22473 DUDX -1079.26 -32.1923 2061.52 PRESSURE: 3887 -4373.69 -87.4856 -57.9399 -87.4856 -4356.41 -20.7833 -57.9399 -20.7833 -3877.22 GPRESSURE: 3887 -4373 -90.8345 -57.1116 -85.7803 -4354.62 -18.8556 -55.9701 -19.3967 -3873.76 ENERGY: 3887 2610.1539 3616.4330 5534.8030 9.0617 -91389.7356 2479.6124 0.0000 0.0000 0.0000 -77139.6717 0.0000 -77139.6717 -77139.6717 0.0000 -4202.4433 -4200.4609 329585.6008 -4202.4433 -4200.4609 LINE MINIMIZER BRACKET: DX 0.000601318 0.000120264 DU -0.33797 0.00880612 DUDX -1079.26 -32.1923 177.207 PRESSURE: 3888 -4372.78 -87.6247 -57.8295 -87.6247 -4355.85 -20.5578 -57.8295 -20.5578 -3877.52 GPRESSURE: 3888 -4372.19 -90.9111 -57.1229 -85.854 -4354.24 -18.6276 -55.9845 -19.2946 -3874.38 ENERGY: 3888 2609.9986 3616.4257 5534.7964 9.0572 -91389.5948 2479.6384 0.0000 0.0000 0.0000 -77139.6785 0.0000 -77139.6785 -77139.6785 0.0000 -4202.0487 -4200.2716 329585.6008 -4202.0487 -4200.2716 LINE MINIMIZER BRACKET: DX 0.000601318 1.83633e-05 DU -0.33797 0.00198975 DUDX -1079.26 -32.1923 -0.21795 PRESSURE: 3889 -4372.62 -87.6502 -57.807 -87.6502 -4355.75 -20.5166 -57.807 -20.5166 -3877.57 GPRESSURE: 3889 -4372.05 -90.9252 -57.1223 -85.8678 -4354.17 -18.5861 -55.9847 -19.2758 -3874.5 ENERGY: 3889 2609.9719 3616.4250 5534.7952 9.0565 -91389.5721 2479.6431 0.0000 0.0000 0.0000 -77139.6805 0.0000 -77139.6805 -77139.6805 0.0000 -4201.9811 -4200.2406 329585.6008 -4201.9811 -4200.2406 LINE MINIMIZER REDUCING GRADIENT FROM 2683.46 TO 2.68346 PRESSURE: 3890 -4371.77 -88.4546 -57.3345 -88.4546 -4357.62 -19.8081 -57.3345 -19.8081 -3885.1 GPRESSURE: 3890 -4371.23 -92.3472 -56.3141 -87.2821 -4356.04 -18.5266 -55.1671 -18.8169 -3880.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2609.8179 3616.3330 5534.7866 9.0991 -91390.2373 2479.5398 0.0000 0.0000 0.0000 -77140.6610 0.0000 -77140.6610 -77140.6610 0.0000 -4204.8314 -4202.5898 329585.6008 -4204.8314 -4202.5898 PRESSURE: 3891 -4371.03 -89.2794 -56.8933 -89.2794 -4359.59 -19.0903 -56.8933 -19.0903 -3892.77 GPRESSURE: 3891 -4370.43 -93.7924 -55.5398 -88.7199 -4357.91 -18.4631 -54.383 -18.3525 -3886.54 ENERGY: 3891 2609.9234 3616.3432 5534.7816 9.1450 -91390.9126 2479.4587 0.0000 0.0000 0.0000 -77141.2607 0.0000 -77141.2607 -77141.2607 0.0000 -4207.7983 -4204.9637 329585.6008 -4207.7983 -4204.9637 PRESSURE: 3892 -4369.77 -90.8963 -55.9935 -90.8963 -4363.85 -17.6665 -55.9935 -17.6665 -3908.27 GPRESSURE: 3892 -4368.76 -96.6612 -53.9832 -91.5736 -4361.71 -18.3569 -52.8022 -17.4523 -3898.54 ENERGY: 3892 2610.9130 3616.6702 5534.7826 9.2467 -91392.1915 2479.3632 0.0000 0.0000 0.0000 -77141.2158 0.0000 -77141.2158 -77141.2158 0.0000 -4213.9637 -4209.6699 329585.6008 -4213.9637 -4209.6699 LINE MINIMIZER BRACKET: DX 0.00043434 0.000868679 DU -0.599681 0.0448987 DUDX -1783.44 -883.321 917.387 PRESSURE: 3893 -4370.37 -90.0424 -56.4674 -90.0424 -4361.51 -18.4221 -56.4674 -18.4221 -3900.02 GPRESSURE: 3893 -4369.62 -95.1468 -54.801 -90.0665 -4359.66 -18.4166 -53.635 -17.9306 -3892.18 ENERGY: 3893 2610.2614 3616.4467 5534.7802 9.1914 -91391.4959 2479.4026 0.0000 0.0000 0.0000 -77141.4136 0.0000 -77141.4136 -77141.4136 0.0000 -4210.6339 -4207.1546 329585.6008 -4210.6339 -4207.1546 LINE MINIMIZER BRACKET: DX 0.00041033 0.000458349 DU -0.152896 0.197795 DUDX -883.321 -32.8507 917.387 PRESSURE: 3894 -4370.31 -90.1281 -56.4289 -90.1281 -4361.74 -18.3436 -56.4289 -18.3436 -3900.83 GPRESSURE: 3894 -4369.54 -95.2986 -54.728 -90.2174 -4359.87 -18.4075 -53.5603 -17.879 -3892.81 ENERGY: 3894 2610.3136 3616.4640 5534.7803 9.1968 -91391.5656 2479.3975 0.0000 0.0000 0.0000 -77141.4134 0.0000 -77141.4134 -77141.4134 0.0000 -4210.9617 -4207.4056 329585.6008 -4210.9617 -4207.4056 LINE MINIMIZER BRACKET: DX 0.00041033 4.58349e-05 DU -0.152896 0.000129154 DUDX -883.321 -32.8507 62.1845 PRESSURE: 3895 -4370.34 -90.0837 -56.4519 -90.0837 -4361.61 -18.3846 -56.4519 -18.3846 -3900.39 GPRESSURE: 3895 -4369.58 -95.219 -54.7694 -90.1377 -4359.75 -18.4113 -53.6031 -17.9057 -3892.46 ENERGY: 3895 2610.2851 3616.4545 5534.7803 9.1939 -91391.5236 2479.4002 0.0000 0.0000 0.0000 -77141.4097 0.0000 -77141.4097 -77141.4097 0.0000 -4210.7796 -4207.2650 329585.6008 -4210.7796 -4207.2650 LINE MINIMIZER BRACKET: DX 0.00041033 2.1107e-05 DU -0.152896 0.00387624 DUDX -883.321 -32.8507 10.923 PRESSURE: 3896 -4370.37 -90.0458 -56.4662 -90.0458 -4361.52 -18.4195 -56.4662 -18.4195 -3900.06 GPRESSURE: 3896 -4369.62 -95.1536 -54.7983 -90.0728 -4359.67 -18.4173 -53.6321 -17.9291 -3892.21 ENERGY: 3896 2610.2638 3616.4475 5534.7802 9.1916 -91391.4980 2479.4023 0.0000 0.0000 0.0000 -77141.4126 0.0000 -77141.4126 -77141.4126 0.0000 -4210.6476 -4207.1648 329585.6008 -4210.6476 -4207.1648 LINE MINIMIZER BRACKET: DX 0.00041033 2.1107e-06 DU -0.152896 0.00101363 DUDX -883.321 -32.8507 -28.4797 PRESSURE: 3897 -4370.37 -90.0424 -56.4674 -90.0424 -4361.51 -18.4221 -56.4674 -18.4221 -3900.02 GPRESSURE: 3897 -4369.62 -95.1468 -54.801 -90.0665 -4359.66 -18.4166 -53.635 -17.9306 -3892.18 ENERGY: 3897 2610.2614 3616.4467 5534.7802 9.1914 -91391.4959 2479.4026 0.0000 0.0000 0.0000 -77141.4136 0.0000 -77141.4136 -77141.4136 0.0000 -4210.6339 -4207.1546 329585.6008 -4210.6339 -4207.1546 LINE MINIMIZER REDUCING GRADIENT FROM 3470.85 TO 3.47085 PRESSURE: 3898 -4371.79 -87.4365 -56.5379 -87.4365 -4362.86 -18.9682 -56.5379 -18.9682 -3901.27 GPRESSURE: 3898 -4371.33 -92.9728 -55.2509 -87.9336 -4360.86 -18.7567 -54.1767 -18.2899 -3893.14 ENERGY: 3898 2610.0938 3616.5198 5534.7578 9.2023 -91392.2675 2479.1810 0.0000 0.0000 0.0000 -77142.5127 0.0000 -77142.5127 -77142.5127 0.0000 -4211.9750 -4208.4408 329585.6008 -4211.9750 -4208.4408 PRESSURE: 3899 -4373.35 -84.8191 -56.6037 -84.8191 -4364.31 -19.4928 -56.6037 -19.4928 -3902.66 GPRESSURE: 3899 -4373.03 -90.7889 -55.6972 -85.7892 -4362.01 -19.0782 -54.719 -18.6306 -3894.13 ENERGY: 3899 2610.1732 3616.6769 5534.7384 9.2150 -91393.0343 2478.9900 0.0000 0.0000 0.0000 -77143.2409 0.0000 -77143.2409 -77143.2409 0.0000 -4213.4392 -4209.7229 329585.6008 -4213.4392 -4209.7229 PRESSURE: 3900 -4376.83 -79.637 -56.7247 -79.637 -4367.68 -20.54 -56.7247 -20.54 -3905.84 GPRESSURE: 3900 -4376.42 -86.4812 -56.5913 -81.5654 -4364.43 -19.7392 -55.7999 -19.3259 -3896.12 TIMING: 3900 CPU: 40.1287, 0.010287/step Wall: 40.1287, 0.0102871/step, 0.000285752 hours remaining, 3724.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 2611.0731 3617.2434 5534.7082 9.2459 -91394.5914 2478.6989 0.0000 0.0000 0.0000 -77143.6220 0.0000 -77143.6220 -77143.6220 0.0000 -4216.7819 -4212.3227 329585.6008 -4216.7819 -4212.3227 PRESSURE: 3901 -4385.36 -69.2555 -57.0611 -69.2555 -4376.08 -22.4685 -57.0611 -22.4685 -3913.72 GPRESSURE: 3901 -4383.17 -77.8721 -58.5203 -73.1253 -4369.4 -20.9569 -58.0856 -20.6135 -3900.17 ENERGY: 3901 2615.8399 3619.3863 5534.6830 9.3294 -91397.7344 2478.4785 0.0000 0.0000 0.0000 -77140.0172 0.0000 -77140.0172 -77140.0172 0.0000 -4225.0511 -4217.5824 329585.6008 -4225.0511 -4217.5824 LINE MINIMIZER BRACKET: DX 0.000742954 0.00148591 DU -0.381086 3.60478 DUDX -1497.44 475.661 4424.76 PRESSURE: 3902 -4375.93 -80.8859 -56.691 -80.8859 -4366.77 -20.3098 -56.691 -20.3098 -3905 GPRESSURE: 3902 -4375.59 -87.5193 -56.3691 -82.5832 -4363.8 -19.6008 -55.5351 -19.178 -3895.61 ENERGY: 3902 2610.7663 3617.0764 5534.7144 9.2378 -91394.1907 2478.7579 0.0000 0.0000 0.0000 -77143.6380 0.0000 -77143.6380 -77143.6380 0.0000 -4215.8999 -4211.6658 329585.6008 -4215.8999 -4211.6658 LINE MINIMIZER BRACKET: DX 0.000564218 0.000178736 DU -0.397065 0.0159789 DUDX -1497.44 0.988044 475.661 LINE MINIMIZER REDUCING GRADIENT FROM 4284.05 TO 4.28405 PRESSURE: 3903 -4374.55 -84.9635 -57.089 -84.9635 -4365.36 -20.9197 -57.089 -20.9197 -3895.12 GPRESSURE: 3903 -4373.9 -90.4761 -56.9648 -86.1485 -4361.75 -19.0247 -56.625 -19.1073 -3886.77 ENERGY: 3903 2610.6440 3617.2423 5534.6622 9.1698 -91395.6103 2478.2408 0.0000 0.0000 0.0000 -77145.6514 0.0000 -77145.6514 -77145.6514 0.0000 -4211.6756 -4207.4717 329585.6008 -4211.6756 -4207.4717 PRESSURE: 3904 -4373.83 -89.0292 -57.5079 -89.0292 -4364.56 -21.4923 -57.5079 -21.4923 -3885.91 GPRESSURE: 3904 -4372.2 -93.439 -57.5745 -89.7163 -4359.67 -18.4357 -57.7217 -19.0253 -3877.97 ENERGY: 3904 2611.6645 3617.7313 5534.6235 9.1203 -91397.0396 2477.8756 0.0000 0.0000 0.0000 -77146.0243 0.0000 -77146.0243 -77146.0243 0.0000 -4208.0978 -4203.2828 329585.6008 -4208.0978 -4203.2828 PRESSURE: 3905 -4374.15 -97.1949 -58.4376 -97.1949 -4364.69 -22.448 -58.4376 -22.448 -3869.42 GPRESSURE: 3905 -4368.56 -99.4431 -58.8571 -96.9329 -4355.35 -17.1582 -59.96 -18.7618 -3860.44 ENERGY: 3905 2617.1379 3619.6801 5534.5868 9.0768 -91399.8147 2477.5975 0.0000 0.0000 0.0000 -77141.7356 0.0000 -77141.7356 -77141.7356 0.0000 -4202.7529 -4194.7820 329585.6008 -4202.7529 -4194.7820 LINE MINIMIZER BRACKET: DX 0.000656017 0.00131203 DU -0.372914 4.28873 DUDX -1765.3 752.321 5791.75 PRESSURE: 3906 -4374.01 -87.8688 -57.3885 -87.8688 -4364.76 -21.3406 -57.3885 -21.3406 -3888.48 GPRESSURE: 3906 -4372.73 -92.592 -57.4023 -88.6947 -4360.3 -18.613 -57.4099 -19.0571 -3880.49 ENERGY: 3906 2611.2575 3617.5591 5534.6332 9.1325 -91396.6594 2477.9642 0.0000 0.0000 0.0000 -77146.1129 0.0000 -77146.1129 -77146.1129 0.0000 -4209.0834 -4204.5079 329585.6008 -4209.0834 -4204.5079 LINE MINIMIZER BRACKET: DX 0.000469181 0.000186836 DU -0.461551 0.0886368 DUDX -1765.3 35.2587 752.321 PRESSURE: 3907 -4374.06 -87.5716 -57.3561 -87.5716 -4364.8 -21.2972 -57.3561 -21.2972 -3889.14 GPRESSURE: 3907 -4372.86 -92.3729 -57.3562 -88.4331 -4360.44 -18.6516 -57.3303 -19.0604 -3881.13 ENERGY: 3907 2611.1698 3617.5200 5534.6358 9.1358 -91396.5579 2477.9884 0.0000 0.0000 0.0000 -77146.1082 0.0000 -77146.1082 -77146.1082 0.0000 -4209.3320 -4204.8086 329585.6008 -4209.3320 -4204.8086 LINE MINIMIZER BRACKET: DX 4.69181e-05 0.000186836 DU -0.0047689 0.0886368 DUDX -144.784 35.2587 752.321 PRESSURE: 3908 -4374.02 -87.8299 -57.3813 -87.8299 -4364.76 -21.3345 -57.3813 -21.3345 -3888.56 GPRESSURE: 3908 -4372.74 -92.5631 -57.3932 -88.6604 -4360.32 -18.6176 -57.3969 -19.057 -3880.57 ENERGY: 3908 2611.2458 3617.5540 5534.6335 9.1329 -91396.6450 2477.9673 0.0000 0.0000 0.0000 -77146.1114 0.0000 -77146.1114 -77146.1114 0.0000 -4209.1137 -4204.5451 329585.6008 -4209.1137 -4204.5451 LINE MINIMIZER BRACKET: DX 6.04183e-06 0.000186836 DU -0.00148203 0.0886368 DUDX 12.0756 35.2587 752.321 PRESSURE: 3909 -4374.01 -87.8688 -57.3885 -87.8688 -4364.76 -21.3406 -57.3885 -21.3406 -3888.48 GPRESSURE: 3909 -4372.73 -92.592 -57.4023 -88.6947 -4360.3 -18.613 -57.4099 -19.0571 -3880.49 ENERGY: 3909 2611.2575 3617.5591 5534.6332 9.1325 -91396.6594 2477.9642 0.0000 0.0000 0.0000 -77146.1129 0.0000 -77146.1129 -77146.1129 0.0000 -4209.0834 -4204.5079 329585.6008 -4209.0834 -4204.5079 LINE MINIMIZER REDUCING GRADIENT FROM 4375.92 TO 4.37592 PRESSURE: 3910 -4369.59 -86.2323 -59.0136 -86.2323 -4362.81 -23.6556 -59.0136 -23.6556 -3890.5 GPRESSURE: 3910 -4368.94 -88.955 -58.3087 -86.0559 -4359.11 -21.3193 -58.6097 -21.8202 -3883.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2610.1877 3618.0002 5534.5871 9.0925 -91397.6569 2477.8402 0.0000 0.0000 0.0000 -77147.9490 0.0000 -77147.9490 -77147.9490 0.0000 -4207.6324 -4203.9716 329585.6008 -4207.6324 -4203.9716 PRESSURE: 3911 -4365.91 -84.5714 -60.7051 -84.5714 -4361.61 -25.9004 -60.7051 -25.9004 -3893.22 GPRESSURE: 3911 -4365.23 -85.3078 -59.2698 -83.4087 -4358.04 -23.9852 -59.8551 -24.5427 -3887.35 ENERGY: 3911 2610.3485 3618.8080 5534.5523 9.0700 -91398.7277 2477.8627 0.0000 0.0000 0.0000 -77148.0862 0.0000 -77148.0862 -77148.0862 0.0000 -4206.9139 -4203.5397 329585.6008 -4206.9139 -4203.5397 PRESSURE: 3912 -4360.4 -81.2506 -64.0452 -81.2506 -4360.95 -30.3382 -64.0452 -30.3382 -3900.62 GPRESSURE: 3912 -4357.68 -78.0553 -61.1098 -78.1691 -4355.83 -29.3555 -62.2331 -30.0273 -3894.44 ENERGY: 3912 2614.3606 3621.5264 5534.5162 9.0778 -91400.7902 2478.3434 0.0000 0.0000 0.0000 -77142.9658 0.0000 -77142.9658 -77142.9658 0.0000 -4207.3249 -4202.6500 329585.6008 -4207.3249 -4202.6500 LINE MINIMIZER BRACKET: DX 0.000631931 0.00126386 DU -0.13719 5.12042 DUDX -1569.37 1235.1 6844.87 PRESSURE: 3913 -4367.41 -85.2763 -59.9916 -85.2763 -4362.02 -24.9604 -59.9916 -24.9604 -3891.99 GPRESSURE: 3913 -4366.82 -86.8558 -58.8683 -84.5304 -4358.46 -22.8634 -59.3341 -23.3953 -3885.88 ENERGY: 3913 2610.1298 3618.4197 5534.5657 9.0775 -91398.2712 2477.8353 0.0000 0.0000 0.0000 -77148.2433 0.0000 -77148.2433 -77148.2433 0.0000 -4207.1392 -4203.7192 329585.6008 -4207.1392 -4203.7192 LINE MINIMIZER BRACKET: DX 0.000363201 0.00026873 DU -0.294268 0.157078 DUDX -1569.37 42.6503 1235.1 PRESSURE: 3914 -4367.62 -85.3704 -59.9005 -85.3704 -4362.1 -24.828 -59.9005 -24.828 -3891.82 GPRESSURE: 3914 -4367.03 -87.0642 -58.8201 -84.6811 -4358.53 -22.7067 -59.2688 -23.235 -3885.66 ENERGY: 3914 2610.1173 3618.3723 5534.5677 9.0787 -91398.2089 2477.8336 0.0000 0.0000 0.0000 -77148.2394 0.0000 -77148.2394 -77148.2394 0.0000 -4207.1779 -4203.7428 329585.6008 -4207.1779 -4203.7428 LINE MINIMIZER BRACKET: DX 3.63201e-05 0.00026873 DU -0.00395585 0.157078 DUDX -118.527 42.6503 1235.1 PRESSURE: 3915 -4367.44 -85.2916 -59.9789 -85.2916 -4362.03 -24.9413 -59.9789 -24.9413 -3891.97 GPRESSURE: 3915 -4366.85 -86.8873 -58.8617 -84.5535 -4358.47 -22.8409 -59.3248 -23.3721 -3885.85 ENERGY: 3915 2610.1278 3618.4129 5534.5660 9.0776 -91398.2625 2477.8350 0.0000 0.0000 0.0000 -77148.2431 0.0000 -77148.2431 -77148.2431 0.0000 -4207.1445 -4203.7226 329585.6008 -4207.1445 -4203.7226 LINE MINIMIZER BRACKET: DX 5.11017e-06 0.00026873 DU -0.000204002 0.157078 DUDX 19.9837 42.6503 1235.1 PRESSURE: 3916 -4367.41 -85.2763 -59.9916 -85.2763 -4362.02 -24.9604 -59.9916 -24.9604 -3891.99 GPRESSURE: 3916 -4366.82 -86.8558 -58.8683 -84.5304 -4358.46 -22.8634 -59.3341 -23.3953 -3885.88 ENERGY: 3916 2610.1298 3618.4197 5534.5657 9.0775 -91398.2712 2477.8353 0.0000 0.0000 0.0000 -77148.2433 0.0000 -77148.2433 -77148.2433 0.0000 -4207.1392 -4203.7192 329585.6008 -4207.1392 -4203.7192 LINE MINIMIZER REDUCING GRADIENT FROM 3486.98 TO 3.48698 PRESSURE: 3917 -4361.93 -84.6812 -59.3515 -84.6812 -4355.66 -20.5017 -59.3515 -20.5017 -3877.2 GPRESSURE: 3917 -4364.31 -85.1617 -58.0689 -83.7111 -4355.31 -19.3247 -58.6008 -19.984 -3877.95 ENERGY: 3917 2609.5322 3617.9350 5534.5018 9.0566 -91398.2924 2477.4305 0.0000 0.0000 0.0000 -77149.8364 0.0000 -77149.8364 -77149.8364 0.0000 -4198.2652 -4199.1919 329585.6008 -4198.2652 -4199.1919 PRESSURE: 3918 -4356.98 -84.0819 -58.7214 -84.0819 -4349.79 -16.0476 -58.7214 -16.0476 -3862.92 GPRESSURE: 3918 -4361.86 -83.4674 -57.2781 -82.8965 -4352.18 -15.8044 -57.869 -16.5928 -3870.09 ENERGY: 3918 2609.9602 3617.7841 5534.4492 9.0455 -91398.3222 2477.1213 0.0000 0.0000 0.0000 -77149.9619 0.0000 -77149.9619 -77149.9619 0.0000 -4189.8968 -4194.7085 329585.6008 -4189.8968 -4194.7085 PRESSURE: 3919 -4348.61 -82.8271 -57.5258 -82.8271 -4339.51 -7.06437 -57.5258 -7.06437 -3835.91 GPRESSURE: 3919 -4357.04 -80.043 -55.7436 -81.2361 -4346.02 -8.73497 -56.4517 -9.78455 -3854.55 ENERGY: 3919 2613.8898 3618.4840 5534.3782 9.0524 -91398.4067 2476.7879 0.0000 0.0000 0.0000 -77145.8145 0.0000 -77145.8145 -77145.8145 0.0000 -4174.6760 -4185.8709 329585.6008 -4174.6760 -4185.8709 LINE MINIMIZER BRACKET: DX 0.000670868 0.00134174 DU -0.125525 4.14743 DUDX -1285.21 913.771 5306.74 PRESSURE: 3920 -4359 -84.3349 -58.9979 -84.3349 -4352.19 -17.8887 -58.9979 -17.8887 -3868.79 GPRESSURE: 3920 -4362.9 -84.1749 -57.6211 -83.2379 -4353.49 -17.256 -58.1888 -17.9897 -3873.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2609.6582 3617.8062 5534.4696 9.0490 -91398.3236 2477.2380 0.0000 0.0000 0.0000 -77150.1027 0.0000 -77150.1027 -77150.1027 0.0000 -4193.3259 -4196.5813 329585.6008 -4193.3259 -4196.5813 LINE MINIMIZER BRACKET: DX 0.000392445 0.000278423 DU -0.266317 0.140792 DUDX -1285.21 1.41821 913.771 LINE MINIMIZER REDUCING GRADIENT FROM 2809.16 TO 2.80916 PRESSURE: 3921 -4360.02 -85.0078 -59.3574 -85.0078 -4354.92 -18.7185 -59.3574 -18.7185 -3865.72 GPRESSURE: 3921 -4363.75 -84.8993 -58.5358 -84.2968 -4357.81 -18.3101 -59.6615 -19.2132 -3871.71 ENERGY: 3921 2609.4922 3617.2146 5534.4457 9.0579 -91398.8448 2477.1046 0.0000 0.0000 0.0000 -77151.5298 0.0000 -77151.5298 -77151.5298 0.0000 -4193.5550 -4197.7600 329585.6008 -4193.5550 -4197.7600 PRESSURE: 3922 -4361.38 -85.632 -59.7337 -85.632 -4358.07 -19.5287 -59.7337 -19.5287 -3862.95 GPRESSURE: 3922 -4364.61 -85.5808 -59.4431 -85.313 -4362.23 -19.3484 -61.1239 -20.4102 -3870.06 ENERGY: 3922 2610.0067 3616.9064 5534.4354 9.0816 -91399.3605 2477.0358 0.0000 0.0000 0.0000 -77151.8947 0.0000 -77151.8947 -77151.8947 0.0000 -4194.1344 -4198.9654 329585.6008 -4194.1344 -4198.9654 PRESSURE: 3923 -4365.24 -86.9056 -60.5781 -86.9056 -4365.33 -21.2917 -60.5781 -21.2917 -3858.43 GPRESSURE: 3923 -4366.44 -86.974 -61.2867 -87.3754 -4371.05 -21.5692 -64.0626 -22.9538 -3866.84 ENERGY: 3923 2613.0754 3617.1396 5534.4551 9.1729 -91400.3667 2477.0918 0.0000 0.0000 0.0000 -77149.4319 0.0000 -77149.4319 -77149.4319 0.0000 -4196.3323 -4201.4462 329585.6008 -4196.3323 -4201.4462 LINE MINIMIZER BRACKET: DX 0.000692077 0.00138415 DU -0.364884 2.46278 DUDX -1279.96 247.414 3298.81 PRESSURE: 3924 -4361.14 -85.5381 -59.6611 -85.5381 -4357.56 -19.3974 -59.6611 -19.3974 -3863.37 GPRESSURE: 3924 -4364.47 -85.4779 -59.2881 -85.1565 -4361.53 -19.181 -60.8795 -20.2172 -3870.33 ENERGY: 3924 2609.8789 3616.9366 5534.4361 9.0768 -91399.2835 2477.0424 0.0000 0.0000 0.0000 -77151.9126 0.0000 -77151.9126 -77151.9126 0.0000 -4194.0242 -4198.7767 329585.6008 -4194.0242 -4198.7767 LINE MINIMIZER BRACKET: DX 0.000581556 0.000110521 DU -0.382803 0.0179187 DUDX -1279.96 3.60812 247.414 PRESSURE: 3925 -4361.02 -85.4842 -59.627 -85.4842 -4357.29 -19.3301 -59.627 -19.3301 -3863.6 GPRESSURE: 3925 -4364.4 -85.4185 -59.2095 -85.0698 -4361.16 -19.0944 -60.7552 -20.1174 -3870.46 ENERGY: 3925 2609.8187 3616.9554 5534.4366 9.0745 -91399.2407 2477.0466 0.0000 0.0000 0.0000 -77151.9089 0.0000 -77151.9089 -77151.9089 0.0000 -4193.9672 -4198.6751 329585.6008 -4193.9672 -4198.6751 LINE MINIMIZER BRACKET: DX 5.81556e-05 0.000110521 DU -0.00365456 0.0179187 DUDX -124.71 3.60812 247.414 PRESSURE: 3926 -4361.13 -85.5326 -59.6585 -85.5326 -4357.53 -19.3907 -59.6585 -19.3907 -3863.4 GPRESSURE: 3926 -4364.46 -85.472 -59.281 -85.1481 -4361.5 -19.1724 -60.8679 -20.2073 -3870.34 ENERGY: 3926 2609.8727 3616.9384 5534.4362 9.0766 -91399.2797 2477.0428 0.0000 0.0000 0.0000 -77151.9131 0.0000 -77151.9131 -77151.9131 0.0000 -4194.0190 -4198.7672 329585.6008 -4194.0190 -4198.7672 LINE MINIMIZER BRACKET: DX 5.234e-05 5.81556e-06 DU -0.00417826 0.000523697 DUDX -124.71 -9.22306 3.60812 PRESSURE: 3927 -4361.13 -85.5332 -59.6588 -85.5332 -4357.54 -19.3914 -59.6588 -19.3914 -3863.39 GPRESSURE: 3927 -4364.46 -85.4726 -59.2818 -85.149 -4361.5 -19.1733 -60.8691 -20.2084 -3870.34 ENERGY: 3927 2609.8733 3616.9382 5534.4362 9.0766 -91399.2801 2477.0428 0.0000 0.0000 0.0000 -77151.9130 0.0000 -77151.9130 -77151.9130 0.0000 -4194.0195 -4198.7682 329585.6008 -4194.0195 -4198.7682 LINE MINIMIZER BRACKET: DX 5.234e-05 5.81556e-07 DU -0.00417826 6.10386e-05 DUDX -124.71 -9.22306 -7.94002 PRESSURE: 3928 -4361.13 -85.5326 -59.6585 -85.5326 -4357.53 -19.3907 -59.6585 -19.3907 -3863.4 GPRESSURE: 3928 -4364.46 -85.472 -59.281 -85.148 -4361.5 -19.1724 -60.8679 -20.2073 -3870.34 ENERGY: 3928 2609.8727 3616.9384 5534.4362 9.0766 -91399.2797 2477.0428 0.0000 0.0000 0.0000 -77151.9131 0.0000 -77151.9131 -77151.9131 0.0000 -4194.0190 -4198.7672 329585.6008 -4194.0190 -4198.7672 LINE MINIMIZER REDUCING GRADIENT FROM 2851.66 TO 2.85166 PRESSURE: 3929 -4364.07 -86.6324 -59.7829 -86.6324 -4357.15 -19.3143 -59.7829 -19.3143 -3870.25 GPRESSURE: 3929 -4363.91 -86.3078 -59.1887 -86.2112 -4358.65 -18.9711 -61.1001 -20.757 -3873.64 ENERGY: 3929 2609.8662 3616.7446 5534.3968 9.0827 -91400.4027 2477.0782 0.0000 0.0000 0.0000 -77153.2343 0.0000 -77153.2343 -77153.2343 0.0000 -4197.1577 -4198.7325 329585.6008 -4197.1577 -4198.7325 PRESSURE: 3930 -4367.4 -87.6979 -59.9269 -87.6979 -4357.06 -19.266 -59.9269 -19.266 -3877.5 GPRESSURE: 3930 -4363.41 -87.1178 -59.0993 -87.2477 -4355.81 -18.7991 -61.3301 -21.338 -3877.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2610.5284 3616.8154 5534.3693 9.1020 -91401.5357 2477.1728 0.0000 0.0000 0.0000 -77153.5477 0.0000 -77153.5477 -77153.5477 0.0000 -4200.6553 -4198.7525 329585.6008 -4200.6553 -4198.7525 PRESSURE: 3931 -4375.09 -89.8466 -60.2535 -89.8466 -4357.81 -19.1152 -60.2535 -19.1152 -3892.75 GPRESSURE: 3931 -4362.45 -88.79 -58.9056 -89.3794 -4350.19 -18.4103 -61.7654 -22.4555 -3883.71 ENERGY: 3931 2613.8603 3617.7497 5534.3499 9.1803 -91403.6811 2477.5398 0.0000 0.0000 0.0000 -77151.0011 0.0000 -77151.0011 -77151.0011 0.0000 -4208.5499 -4198.7850 329585.6008 -4208.5499 -4198.7850 LINE MINIMIZER BRACKET: DX 0.000639018 0.00127804 DU -0.313465 2.54662 DUDX -1256.12 338.413 3525.98 PRESSURE: 3932 -4366.7 -87.4715 -59.8897 -87.4715 -4357.06 -19.274 -59.8897 -19.274 -3875.98 GPRESSURE: 3932 -4363.51 -86.9448 -59.1096 -87.0263 -4356.39 -18.8317 -61.2768 -21.2181 -3876.33 ENERGY: 3932 2610.3389 3616.7795 5534.3739 9.0970 -91401.3016 2477.1487 0.0000 0.0000 0.0000 -77153.5636 0.0000 -77153.5636 -77153.5636 0.0000 -4199.9099 -4198.7415 329585.6008 -4199.9099 -4198.7415 LINE MINIMIZER BRACKET: DX 0.000508581 0.000130436 DU -0.329287 0.0158221 DUDX -1256.12 12.9847 338.413 PRESSURE: 3933 -4366.43 -87.3837 -59.8757 -87.3837 -4357.06 -19.2752 -59.8757 -19.2752 -3875.4 GPRESSURE: 3933 -4363.56 -86.8774 -59.1144 -86.9405 -4356.62 -18.8422 -61.2571 -21.169 -3876.06 ENERGY: 3933 2610.2726 3616.7684 5534.3759 9.0952 -91401.2162 2477.1399 0.0000 0.0000 0.0000 -77153.5642 0.0000 -77153.5642 -77153.5642 0.0000 -4199.6301 -4198.7449 329585.6008 -4199.6301 -4198.7449 LINE MINIMIZER BRACKET: DX 0.000457723 5.08581e-05 DU -0.32991 0.000623282 DUDX -1256.12 -113.871 12.9847 PRESSURE: 3934 -4366.55 -87.4231 -59.8828 -87.4231 -4357.06 -19.2756 -59.8828 -19.2756 -3875.65 GPRESSURE: 3934 -4363.54 -86.9075 -59.1127 -86.9794 -4356.51 -18.8382 -61.2666 -21.1916 -3876.17 ENERGY: 3934 2610.3020 3616.7732 5534.3750 9.0960 -91401.2526 2477.1438 0.0000 0.0000 0.0000 -77153.5625 0.0000 -77153.5625 -77153.5625 0.0000 -4199.7536 -4198.7407 329585.6008 -4199.7536 -4198.7407 LINE MINIMIZER BRACKET: DX 0.000457723 2.29582e-05 DU -0.32991 0.00164813 DUDX -1256.12 -113.871 -56.5947 PRESSURE: 3935 -4366.43 -87.3837 -59.8757 -87.3837 -4357.06 -19.2752 -59.8757 -19.2752 -3875.4 GPRESSURE: 3935 -4363.56 -86.8774 -59.1144 -86.9405 -4356.62 -18.8422 -61.2571 -21.169 -3876.06 ENERGY: 3935 2610.2726 3616.7684 5534.3759 9.0952 -91401.2162 2477.1399 0.0000 0.0000 0.0000 -77153.5642 0.0000 -77153.5642 -77153.5642 0.0000 -4199.6301 -4198.7449 329585.6008 -4199.6301 -4198.7449 LINE MINIMIZER REDUCING GRADIENT FROM 2659.3 TO 2.6593 PRESSURE: 3936 -4372.46 -88.2692 -59.9972 -88.2692 -4363.23 -18.3443 -59.9972 -18.3443 -3877.84 GPRESSURE: 3936 -4368.12 -87.9224 -58.8015 -88.0059 -4360.68 -17.9442 -60.3646 -21.2354 -3876.01 ENERGY: 3936 2610.3909 3616.4801 5534.3318 9.0755 -91402.2839 2477.2473 0.0000 0.0000 0.0000 -77154.7583 0.0000 -77154.7583 -77154.7583 0.0000 -4204.5060 -4201.6038 329585.6008 -4204.5060 -4201.6038 PRESSURE: 3937 -4378.83 -89.1709 -60.066 -89.1709 -4369.69 -17.3835 -60.066 -17.3835 -3880.54 GPRESSURE: 3937 -4372.73 -88.993 -58.4145 -89.0881 -4364.76 -17.0057 -59.3971 -21.2662 -3875.94 ENERGY: 3937 2611.1690 3616.4074 5534.2969 9.0650 -91403.3378 2477.4114 0.0000 0.0000 0.0000 -77154.9880 0.0000 -77154.9880 -77154.9880 0.0000 -4209.6852 -4204.4784 329585.6008 -4209.6852 -4204.4784 PRESSURE: 3938 -4392.66 -91.0024 -60.3824 -91.0024 -4383.69 -15.4346 -60.3824 -15.4346 -3887.06 GPRESSURE: 3938 -4382.13 -91.1771 -57.7559 -91.2882 -4373.18 -15.0851 -57.57 -21.2969 -3876.11 ENERGY: 3938 2614.7045 3616.9086 5534.2548 9.0718 -91405.5612 2477.9100 0.0000 0.0000 0.0000 -77152.7115 0.0000 -77152.7115 -77152.7115 0.0000 -4221.1354 -4210.4726 329585.6008 -4221.1354 -4210.4726 LINE MINIMIZER BRACKET: DX 0.0006384 0.0012768 DU -0.22966 2.27642 DUDX -1170.78 316.931 3290.93 PRESSURE: 3939 -4377.3 -88.9533 -60.0369 -88.9533 -4368.15 -17.6038 -60.0369 -17.6038 -3879.88 GPRESSURE: 3939 -4371.64 -88.7355 -58.4937 -88.8287 -4363.81 -17.2213 -59.6127 -21.2534 -3875.95 ENERGY: 3939 2610.9276 3616.4051 5534.3042 9.0667 -91403.0893 2477.3679 0.0000 0.0000 0.0000 -77155.0178 0.0000 -77155.0178 -77155.0178 0.0000 -4208.4417 -4203.8007 329585.6008 -4208.4417 -4203.8007 LINE MINIMIZER BRACKET: DX 0.000488898 0.000149502 DU -0.259458 0.0297976 DUDX -1170.78 -31.4173 316.931 PRESSURE: 3940 -4377.44 -88.9718 -60.0357 -88.9718 -4368.3 -17.5854 -60.0357 -17.5854 -3879.95 GPRESSURE: 3940 -4371.74 -88.7585 -58.4816 -88.8512 -4363.9 -17.2033 -59.5871 -21.2582 -3875.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2610.9501 3616.4048 5534.3035 9.0665 -91403.1117 2477.3721 0.0000 0.0000 0.0000 -77155.0146 0.0000 -77155.0146 -77155.0146 0.0000 -4208.5624 -4203.8655 329585.6008 -4208.5624 -4203.8655 LINE MINIMIZER BRACKET: DX 0.000488898 1.49502e-05 DU -0.259458 0.00313491 DUDX -1170.78 -31.4173 3.42029 PRESSURE: 3941 -4377.31 -88.9552 -60.0379 -88.9552 -4368.17 -17.6016 -60.0379 -17.6016 -3879.88 GPRESSURE: 3941 -4371.65 -88.7379 -58.4937 -88.831 -4363.82 -17.2192 -59.6112 -21.2536 -3875.95 ENERGY: 3941 2610.9298 3616.4051 5534.3042 9.0666 -91403.0914 2477.3683 0.0000 0.0000 0.0000 -77155.0173 0.0000 -77155.0173 -77155.0173 0.0000 -4208.4536 -4203.8070 329585.6008 -4208.4536 -4203.8070 LINE MINIMIZER BRACKET: DX 0.000488898 1.49502e-06 DU -0.259458 0.000463107 DUDX -1170.78 -31.4173 -27.9341 PRESSURE: 3942 -4377.3 -88.9533 -60.0369 -88.9533 -4368.15 -17.6038 -60.0369 -17.6038 -3879.88 GPRESSURE: 3942 -4371.64 -88.7355 -58.4937 -88.8287 -4363.81 -17.2213 -59.6127 -21.2534 -3875.95 ENERGY: 3942 2610.9276 3616.4051 5534.3042 9.0667 -91403.0893 2477.3679 0.0000 0.0000 0.0000 -77155.0177 0.0000 -77155.0177 -77155.0177 0.0000 -4208.4417 -4203.8007 329585.6008 -4208.4417 -4203.8007 LINE MINIMIZER REDUCING GRADIENT FROM 2863.86 TO 2.86386 PRESSURE: 3943 -4378.74 -88.3388 -59.7589 -88.3388 -4364.28 -18.6441 -59.7589 -18.6441 -3885.51 GPRESSURE: 3943 -4374.65 -89.0905 -57.9641 -88.5946 -4360.3 -18.1359 -58.7096 -22.701 -3878.25 ENERGY: 3943 2610.6733 3616.1027 5534.2850 9.0429 -91404.0221 2477.7157 0.0000 0.0000 0.0000 -77156.2025 0.0000 -77156.2025 -77156.2025 0.0000 -4209.5144 -4204.4034 329585.6008 -4209.5144 -4204.4034 PRESSURE: 3944 -4380.57 -87.7175 -59.5023 -87.7175 -4360.82 -19.6924 -59.5023 -19.6924 -3891.48 GPRESSURE: 3944 -4377.7 -89.4418 -57.4421 -88.3559 -4356.89 -19.0496 -57.8102 -24.1522 -3880.58 ENERGY: 3944 2611.0589 3616.0043 5534.2741 9.0308 -91404.9822 2478.1261 0.0000 0.0000 0.0000 -77156.4880 0.0000 -77156.4880 -77156.4880 0.0000 -4210.9566 -4205.0594 329585.6008 -4210.9566 -4205.0594 PRESSURE: 3945 -4385.15 -86.5013 -58.9855 -86.5013 -4354.99 -21.751 -58.9855 -21.751 -3904.42 GPRESSURE: 3945 -4383.73 -90.168 -56.3629 -87.8963 -4350.23 -20.8218 -55.9569 -27.0045 -3885.31 ENERGY: 3945 2613.7505 3616.4188 5534.2779 9.0413 -91406.9020 2479.1351 0.0000 0.0000 0.0000 -77154.2784 0.0000 -77154.2784 -77154.2784 0.0000 -4214.8505 -4206.4249 329585.6008 -4214.8505 -4206.4249 LINE MINIMIZER BRACKET: DX 0.000575919 0.00115184 DU -0.285547 2.20965 DUDX -1265.31 332.771 3529.49 PRESSURE: 3946 -4380.18 -87.837 -59.5416 -87.837 -4361.5 -19.4969 -59.5416 -19.4969 -3890.28 GPRESSURE: 3946 -4377.1 -89.3672 -57.5352 -88.3976 -4357.59 -18.8812 -57.9797 -23.8746 -3880.13 ENERGY: 3946 2610.9301 3616.0077 5534.2756 9.0323 -91404.7996 2478.0386 0.0000 0.0000 0.0000 -77156.5153 0.0000 -77156.5153 -77156.5153 0.0000 -4210.6520 -4204.9384 329585.6008 -4210.6520 -4204.9384 LINE MINIMIZER BRACKET: DX 0.000460271 0.000115649 DU -0.312814 0.0272666 DUDX -1265.31 11.9063 332.771 PRESSURE: 3947 -4380 -87.8963 -59.5692 -87.8963 -4361.77 -19.4172 -59.5692 -19.4172 -3889.77 GPRESSURE: 3947 -4376.83 -89.3493 -57.5837 -88.427 -4357.87 -18.8128 -58.0585 -23.7636 -3879.93 ENERGY: 3947 2610.8860 3616.0113 5534.2763 9.0330 -91404.7123 2478.0045 0.0000 0.0000 0.0000 -77156.5011 0.0000 -77156.5011 -77156.5011 0.0000 -4210.5173 -4204.8734 329585.6008 -4210.5173 -4204.8734 LINE MINIMIZER BRACKET: DX 4.60271e-05 0.000115649 DU -0.014208 0.0272666 DUDX -115.807 11.9063 332.771 PRESSURE: 3948 -4380.17 -87.8427 -59.5471 -87.8427 -4361.53 -19.4871 -59.5471 -19.4871 -3890.23 GPRESSURE: 3948 -4377.07 -89.3649 -57.5427 -88.4009 -4357.62 -18.8727 -57.9901 -23.862 -3880.11 ENERGY: 3948 2610.9255 3616.0080 5534.2757 9.0324 -91404.7938 2478.0352 0.0000 0.0000 0.0000 -77156.5171 0.0000 -77156.5171 -77156.5171 0.0000 -4210.6418 -4204.9352 329585.6008 -4210.6418 -4204.9352 LINE MINIMIZER BRACKET: DX 4.14243e-05 4.60271e-06 DU -0.0159821 0.00177409 DUDX -115.807 -0.857662 11.9063 LINE MINIMIZER REDUCING GRADIENT FROM 2526.23 TO 2.52623 PRESSURE: 3949 -4377.84 -85.8714 -61.6338 -85.8714 -4363.84 -20.4453 -61.6338 -20.4453 -3893.73 GPRESSURE: 3949 -4376.43 -87.8374 -60.1933 -86.6595 -4361.49 -19.0036 -60.8644 -23.874 -3884.03 ENERGY: 3949 2610.5658 3616.0758 5534.2812 9.0256 -91405.8885 2478.3369 0.0000 0.0000 0.0000 -77157.6032 0.0000 -77157.6032 -77157.6032 0.0000 -4211.8027 -4207.3192 329585.6008 -4211.8027 -4207.3192 PRESSURE: 3950 -4375.9 -83.9083 -63.7526 -83.9083 -4366.51 -21.3951 -63.7526 -21.3951 -3897.55 GPRESSURE: 3950 -4375.88 -86.3133 -62.8674 -84.9214 -4365.43 -19.1196 -63.758 -23.8768 -3887.99 TIMING: 3950 CPU: 40.6376, 0.0101786/step Wall: 40.6376, 0.0101786/step, 0.00014137 hours remaining, 3724.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950 2610.7399 3616.3130 5534.2937 9.0295 -91407.0302 2478.6957 0.0000 0.0000 0.0000 -77157.9584 0.0000 -77157.9584 -77157.9584 0.0000 -4213.3168 -4209.7670 329585.6008 -4213.3168 -4209.7670 PRESSURE: 3951 -4373.01 -80.0216 -68.0058 -80.0216 -4372.73 -23.2976 -68.0058 -23.2976 -3906.02 GPRESSURE: 3951 -4374.84 -83.314 -68.1997 -81.4867 -4373.36 -19.3409 -69.5214 -23.8694 -3895.91 ENERGY: 3951 2612.6902 3617.2963 5534.3393 9.0693 -91409.3267 2479.5848 0.0000 0.0000 0.0000 -77156.3469 0.0000 -77156.3469 -77156.3469 0.0000 -4217.2528 -4214.7000 329585.6008 -4217.2528 -4214.7000 LINE MINIMIZER BRACKET: DX 0.000588845 0.00117769 DU -0.355221 1.61152 DUDX -1219.24 87.9945 2704.18 PRESSURE: 3952 -4376.07 -84.0885 -63.5495 -84.0885 -4366.23 -21.2974 -63.5495 -21.2974 -3897.15 GPRESSURE: 3952 -4375.93 -86.4496 -62.6089 -85.0787 -4365.05 -19.1049 -63.477 -23.8736 -3887.58 ENERGY: 3952 2610.6985 3616.2817 5534.2921 9.0287 -91406.9159 2478.6572 0.0000 0.0000 0.0000 -77157.9577 0.0000 -77157.9577 -77157.9577 0.0000 -4213.1518 -4209.5217 329585.6008 -4213.1518 -4209.5217 LINE MINIMIZER BRACKET: DX 5.88845e-05 0.00117769 DU -0.000678572 1.61152 DUDX -42.7441 87.9945 2704.18 PRESSURE: 3953 -4375.98 -83.9903 -63.6582 -83.9903 -4366.39 -21.3488 -63.6582 -21.3488 -3897.37 GPRESSURE: 3953 -4375.91 -86.3758 -62.7486 -84.9937 -4365.27 -19.1101 -63.6295 -23.8721 -3887.81 ENERGY: 3953 2610.7210 3616.2989 5534.2930 9.0291 -91406.9819 2478.6786 0.0000 0.0000 0.0000 -77157.9612 0.0000 -77157.9612 -77157.9612 0.0000 -4213.2462 -4209.6613 329585.6008 -4213.2462 -4209.6613 LINE MINIMIZER BRACKET: DX 3.28515e-05 2.6033e-05 DU -0.00353676 0.00285818 DUDX -42.7441 30.1891 87.9945 PRESSURE: 3954 -4375.99 -84.0007 -63.6458 -84.0007 -4366.37 -21.3421 -63.6458 -21.3421 -3897.34 GPRESSURE: 3954 -4375.91 -86.3837 -62.7331 -85.0025 -4365.24 -19.1085 -63.6123 -23.8713 -3887.78 ENERGY: 3954 2610.7184 3616.2970 5534.2929 9.0291 -91406.9733 2478.6763 0.0000 0.0000 0.0000 -77157.9597 0.0000 -77157.9597 -77157.9597 0.0000 -4213.2342 -4209.6443 329585.6008 -4213.2342 -4209.6443 LINE MINIMIZER BRACKET: DX 3.59729e-06 2.6033e-05 DU -0.00158167 0.00285818 DUDX 22.2075 30.1891 87.9945 PRESSURE: 3955 -4375.98 -83.9903 -63.6582 -83.9903 -4366.39 -21.3488 -63.6582 -21.3488 -3897.37 GPRESSURE: 3955 -4375.91 -86.3758 -62.7486 -84.9937 -4365.27 -19.1101 -63.6295 -23.8721 -3887.81 ENERGY: 3955 2610.7210 3616.2989 5534.2930 9.0291 -91406.9819 2478.6786 0.0000 0.0000 0.0000 -77157.9612 0.0000 -77157.9612 -77157.9612 0.0000 -4213.2462 -4209.6613 329585.6008 -4213.2462 -4209.6613 LINE MINIMIZER REDUCING GRADIENT FROM 2500.99 TO 2.50099 PRESSURE: 3956 -4373.1 -84.5367 -61.3126 -84.5367 -4362.29 -22.5327 -61.3126 -22.5327 -3890.77 GPRESSURE: 3956 -4373.96 -86.7459 -60.9471 -85.6201 -4361.75 -20.1766 -61.6453 -24.5168 -3883.56 ENERGY: 3956 2610.4250 3616.5521 5534.3115 9.0438 -91408.1231 2478.7571 0.0000 0.0000 0.0000 -77159.0335 0.0000 -77159.0335 -77159.0335 0.0000 -4208.7167 -4206.4260 329585.6008 -4208.7167 -4206.4260 PRESSURE: 3957 -4370.55 -85.1227 -59.0255 -85.1227 -4358.43 -23.7271 -59.0255 -23.7271 -3884.5 GPRESSURE: 3957 -4372.07 -87.1617 -59.2 -86.285 -4358.21 -21.2514 -59.7139 -25.1716 -3879.38 ENERGY: 3957 2610.6029 3616.9709 5534.3360 9.0659 -91409.2871 2478.8869 0.0000 0.0000 0.0000 -77159.4245 0.0000 -77159.4245 -77159.4245 0.0000 -4204.4899 -4203.2216 329585.6008 -4204.4899 -4203.2216 PRESSURE: 3958 -4366.13 -86.3451 -54.3982 -86.3451 -4351.53 -26.1302 -54.3982 -26.1302 -3872.64 GPRESSURE: 3958 -4368.11 -88.0511 -55.6424 -87.6664 -4351.13 -23.4243 -55.7765 -26.5043 -3870.94 ENERGY: 3958 2612.3801 3618.3059 5534.4028 9.1320 -91411.5344 2479.3011 0.0000 0.0000 0.0000 -77158.0125 0.0000 -77158.0125 -77158.0125 0.0000 -4196.7682 -4196.7258 329585.6008 -4196.7682 -4196.7258 LINE MINIMIZER BRACKET: DX 0.000561246 0.00112249 DU -0.390976 1.41199 DUDX -1266.36 -31.6197 2439.27 PRESSURE: 3959 -4370.08 -85.2436 -58.5582 -85.2436 -4357.74 -23.9718 -58.5582 -23.9718 -3883.31 GPRESSURE: 3959 -4371.7 -87.2487 -58.8398 -86.422 -4357.55 -21.473 -59.3163 -25.3094 -3878.58 ENERGY: 3959 2610.6954 3617.0745 5534.3416 9.0712 -91409.5452 2478.9191 0.0000 0.0000 0.0000 -77159.4435 0.0000 -77159.4435 -77159.4435 0.0000 -4203.7074 -4202.6107 329585.6008 -4203.7074 -4202.6107 LINE MINIMIZER BRACKET: DX 0.000112249 0.00101024 DU -0.019051 1.43104 DUDX -31.6197 215.329 2439.27 PRESSURE: 3960 -4370.2 -85.2109 -58.6925 -85.2109 -4357.92 -23.8997 -58.6925 -23.8997 -3883.63 GPRESSURE: 3960 -4371.8 -87.2256 -58.9439 -86.3845 -4357.73 -21.4082 -59.4308 -25.2667 -3878.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2610.6676 3617.0449 5534.3400 9.0697 -91409.4684 2478.9099 0.0000 0.0000 0.0000 -77159.4364 0.0000 -77159.4364 -77159.4364 0.0000 -4203.9196 -4202.7760 329585.6008 -4203.9196 -4202.7760 LINE MINIMIZER BRACKET: DX 3.13862e-05 0.00101024 DU -0.00710364 1.43104 DUDX 146.26 215.329 2439.27 PRESSURE: 3961 -4370.08 -85.2436 -58.5582 -85.2436 -4357.74 -23.9718 -58.5582 -23.9718 -3883.31 GPRESSURE: 3961 -4371.7 -87.2487 -58.8398 -86.422 -4357.55 -21.473 -59.3163 -25.3093 -3878.58 ENERGY: 3961 2610.6954 3617.0745 5534.3416 9.0712 -91409.5452 2478.9191 0.0000 0.0000 0.0000 -77159.4435 0.0000 -77159.4435 -77159.4435 0.0000 -4203.7074 -4202.6107 329585.6008 -4203.7074 -4202.6107 LINE MINIMIZER REDUCING GRADIENT FROM 2611.77 TO 2.61177 PRESSURE: 3962 -4370.59 -84.7981 -60.3436 -84.7981 -4355.31 -22.9035 -60.3436 -22.9035 -3882.37 GPRESSURE: 3962 -4373.55 -87.2448 -60.7298 -85.6993 -4356.35 -20.6415 -60.8026 -24.1364 -3879.35 ENERGY: 3962 2610.2268 3617.4079 5534.3557 9.1005 -91410.6268 2479.1698 0.0000 0.0000 0.0000 -77160.3661 0.0000 -77160.3661 -77160.3661 0.0000 -4202.7570 -4203.0832 329585.6008 -4202.7570 -4203.0832 PRESSURE: 3963 -4371.35 -84.3497 -62.1233 -84.3497 -4353.18 -21.8226 -62.1233 -21.8226 -3881.77 GPRESSURE: 3963 -4375.35 -87.2363 -62.6113 -84.9714 -4355.15 -19.7973 -62.2733 -22.9456 -3880.2 ENERGY: 3963 2610.2599 3617.9196 5534.3790 9.1395 -91411.7086 2479.4729 0.0000 0.0000 0.0000 -77160.5377 0.0000 -77160.5377 -77160.5377 0.0000 -4202.0981 -4203.5681 329585.6008 -4202.0981 -4203.5681 PRESSURE: 3964 -4374.07 -83.4541 -65.7358 -83.4541 -4350.02 -19.5864 -65.7358 -19.5864 -3881.55 GPRESSURE: 3964 -4379.3 -87.2187 -66.412 -83.5159 -4353.04 -18.0313 -65.2483 -20.4887 -3882.05 ENERGY: 3964 2611.8307 3619.4796 5534.4531 9.2464 -91414.0665 2480.2366 0.0000 0.0000 0.0000 -77158.8202 0.0000 -77158.8202 -77158.8202 0.0000 -4201.8804 -4204.7966 329585.6008 -4201.8804 -4204.7966 LINE MINIMIZER BRACKET: DX 0.000514915 0.00102983 DU -0.171664 1.71749 DUDX -1178.26 255.901 3127.71 PRESSURE: 3965 -4371.16 -84.4463 -61.7325 -84.4463 -4353.64 -22.0546 -61.7325 -22.0546 -3881.9 GPRESSURE: 3965 -4374.96 -87.2377 -62.1986 -85.1295 -4355.44 -19.9773 -61.9501 -23.2016 -3880.03 ENERGY: 3965 2610.2101 3617.7933 5534.3731 9.1302 -91411.4854 2479.4026 0.0000 0.0000 0.0000 -77160.5761 0.0000 -77160.5761 -77160.5761 0.0000 -4202.2303 -4203.4760 329585.6008 -4202.2303 -4203.4760 LINE MINIMIZER BRACKET: DX 0.000403112 0.000111802 DU -0.210017 0.0383524 DUDX -1178.26 -55.6334 255.901 PRESSURE: 3966 -4371.17 -84.4348 -61.7626 -84.4348 -4353.59 -22.0306 -61.7626 -22.0306 -3881.89 GPRESSURE: 3966 -4374.99 -87.236 -62.2308 -85.1119 -4355.41 -19.9589 -61.9739 -23.1751 -3880.05 ENERGY: 3966 2610.2140 3617.8056 5534.3737 9.1311 -91411.5078 2479.4095 0.0000 0.0000 0.0000 -77160.5739 0.0000 -77160.5739 -77160.5739 0.0000 -4202.2166 -4203.4850 329585.6008 -4202.2166 -4203.4850 LINE MINIMIZER BRACKET: DX 0.000403112 1.11802e-05 DU -0.210017 0.00214743 DUDX -1178.26 -55.6334 -24.4599 PRESSURE: 3967 -4371.16 -84.4463 -61.7325 -84.4463 -4353.64 -22.0546 -61.7325 -22.0546 -3881.9 GPRESSURE: 3967 -4374.96 -87.2377 -62.1986 -85.1295 -4355.44 -19.9773 -61.9501 -23.2016 -3880.03 ENERGY: 3967 2610.2101 3617.7933 5534.3731 9.1302 -91411.4854 2479.4026 0.0000 0.0000 0.0000 -77160.5761 0.0000 -77160.5761 -77160.5761 0.0000 -4202.2303 -4203.4760 329585.6008 -4202.2303 -4203.4760 LINE MINIMIZER REDUCING GRADIENT FROM 2181.32 TO 2.18132 PRESSURE: 3968 -4369.73 -82.988 -62.5839 -82.988 -4352.06 -22.9631 -62.5839 -22.9631 -3874.75 GPRESSURE: 3968 -4374.23 -86.6987 -62.7232 -83.8615 -4355.11 -20.0381 -62.5403 -23.0196 -3876.19 ENERGY: 3968 2609.9659 3617.4464 5534.3719 9.1293 -91412.1476 2479.7626 0.0000 0.0000 0.0000 -77161.4716 0.0000 -77161.4716 -77161.4716 0.0000 -4198.8482 -4201.8405 329585.6008 -4198.8482 -4201.8405 PRESSURE: 3969 -4368.57 -81.5406 -63.475 -81.5406 -4350.78 -23.9096 -63.475 -23.9096 -3867.94 GPRESSURE: 3969 -4373.54 -86.1667 -63.287 -82.6072 -4354.87 -20.1388 -63.171 -22.8781 -3872.49 ENERGY: 3969 2610.1615 3617.2455 5534.3776 9.1374 -91412.8735 2480.1595 0.0000 0.0000 0.0000 -77161.7919 0.0000 -77161.7919 -77161.7919 0.0000 -4195.7647 -4200.2967 329585.6008 -4195.7647 -4200.2967 PRESSURE: 3970 -4366.95 -78.6848 -65.2197 -78.6848 -4348.99 -25.7126 -65.2197 -25.7126 -3855.05 GPRESSURE: 3970 -4372.2 -85.142 -64.3766 -80.1303 -4354.55 -20.2613 -64.3984 -22.5191 -3865.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2611.8724 3617.2821 5534.4094 9.1808 -91414.3763 2481.0649 0.0000 0.0000 0.0000 -77160.5668 0.0000 -77160.5668 -77160.5668 0.0000 -4190.3295 -4197.3203 329585.6008 -4190.3295 -4197.3203 LINE MINIMIZER BRACKET: DX 0.00057443 0.00114886 DU -0.320325 1.22513 DUDX -1082.49 16.4148 2214.92 PRESSURE: 3971 -4368.67 -81.6913 -63.3875 -81.6913 -4350.89 -23.811 -63.3875 -23.811 -3868.61 GPRESSURE: 3971 -4373.6 -86.2263 -63.2319 -82.7388 -4354.88 -20.1239 -63.1084 -22.888 -3872.85 ENERGY: 3971 2610.1222 3617.2590 5534.3767 9.1362 -91412.7972 2480.1182 0.0000 0.0000 0.0000 -77161.7850 0.0000 -77161.7850 -77161.7850 0.0000 -4196.0586 -4200.4460 329585.6008 -4196.0586 -4200.4460 LINE MINIMIZER BRACKET: DX 5.7443e-05 0.00114886 DU -0.00697383 1.22513 DUDX -93.4657 16.4148 2214.92 PRESSURE: 3972 -4368.58 -81.5563 -63.4635 -81.5563 -4350.79 -23.8983 -63.4635 -23.8983 -3868.01 GPRESSURE: 3972 -4373.54 -86.1731 -63.2787 -82.6209 -4354.86 -20.1361 -63.1621 -22.8781 -3872.52 ENERGY: 3972 2610.1574 3617.2468 5534.3775 9.1373 -91412.8650 2480.1554 0.0000 0.0000 0.0000 -77161.7907 0.0000 -77161.7907 -77161.7907 0.0000 -4195.7930 -4200.3109 329585.6008 -4195.7930 -4200.3109 LINE MINIMIZER BRACKET: DX 5.7443e-06 0.00114886 DU -0.00126536 1.22513 DUDX 5.42614 16.4148 2214.92 PRESSURE: 3973 -4368.57 -81.5406 -63.475 -81.5406 -4350.78 -23.9096 -63.475 -23.9096 -3867.94 GPRESSURE: 3973 -4373.54 -86.1667 -63.287 -82.6072 -4354.87 -20.1388 -63.171 -22.8781 -3872.49 ENERGY: 3973 2610.1615 3617.2455 5534.3776 9.1374 -91412.8735 2480.1595 0.0000 0.0000 0.0000 -77161.7919 0.0000 -77161.7919 -77161.7919 0.0000 -4195.7647 -4200.2967 329585.6008 -4195.7647 -4200.2967 LINE MINIMIZER REDUCING GRADIENT FROM 2036.86 TO 2.03686 PRESSURE: 3974 -4368.91 -82.271 -64.0846 -82.271 -4350.61 -24.067 -64.0846 -24.067 -3868.9 GPRESSURE: 3974 -4371.94 -86.5035 -63.4066 -82.9256 -4352.66 -20.2047 -62.9246 -22.54 -3873.66 ENERGY: 3974 2609.9269 3617.0390 5534.3564 9.1055 -91413.6452 2480.4878 0.0000 0.0000 0.0000 -77162.7296 0.0000 -77162.7296 -77162.7296 0.0000 -4196.1414 -4199.4196 329585.6008 -4196.1414 -4199.4196 PRESSURE: 3975 -4369.42 -83.0281 -64.7174 -83.0281 -4350.54 -24.2918 -64.7174 -24.2918 -3869.95 GPRESSURE: 3975 -4370.34 -86.861 -63.5457 -83.2653 -4350.37 -20.3385 -62.6989 -22.2709 -3874.76 ENERGY: 3975 2610.0269 3616.9537 5534.3415 9.0801 -91414.3557 2480.8465 0.0000 0.0000 0.0000 -77163.1071 0.0000 -77163.1071 -77163.1071 0.0000 -4196.6364 -4198.4896 329585.6008 -4196.6364 -4198.4896 PRESSURE: 3976 -4371.01 -84.5392 -65.9884 -84.5392 -4350.89 -24.6741 -65.9884 -24.6741 -3872.69 GPRESSURE: 3976 -4367.19 -87.5692 -63.8311 -83.926 -4345.75 -20.5441 -62.2428 -21.6711 -3877.1 ENERGY: 3976 2611.2306 3617.1462 5534.3306 9.0488 -91415.7744 2481.6558 0.0000 0.0000 0.0000 -77162.3623 0.0000 -77162.3623 -77162.3623 0.0000 -4198.1943 -4196.6827 329585.6008 -4198.1943 -4196.6827 LINE MINIMIZER BRACKET: DX 0.000553929 0.00110786 DU -0.377483 0.744717 DUDX -1143.59 -249.932 1538.9 PRESSURE: 3977 -4369.59 -83.232 -64.893 -83.232 -4350.51 -24.3616 -64.893 -24.3616 -3870.27 GPRESSURE: 3977 -4369.91 -86.9576 -63.5871 -83.3546 -4349.71 -20.3844 -62.6422 -22.207 -3875.07 ENERGY: 3977 2610.1116 3616.9514 5534.3386 9.0743 -91414.5392 2480.9490 0.0000 0.0000 0.0000 -77163.1144 0.0000 -77163.1144 -77163.1144 0.0000 -4196.7928 -4198.2293 329585.6008 -4196.7928 -4198.2293 LINE MINIMIZER BRACKET: DX 0.000150133 0.000957725 DU -0.00731633 0.752033 DUDX -249.932 -7.64181 1538.9 PRESSURE: 3978 -4369.71 -83.3599 -64.9757 -83.3599 -4350.52 -24.3894 -64.9757 -24.3894 -3870.48 GPRESSURE: 3978 -4369.63 -87.0163 -63.5846 -83.4109 -4349.31 -20.3963 -62.5757 -22.1492 -3875.26 ENERGY: 3978 2610.1784 3616.9546 5534.3369 9.0709 -91414.6577 2481.0155 0.0000 0.0000 0.0000 -77163.1013 0.0000 -77163.1013 -77163.1013 0.0000 -4196.9014 -4198.0662 329585.6008 -4196.9014 -4198.0662 LINE MINIMIZER BRACKET: DX 0.000150133 9.57725e-05 DU -0.00731633 0.0130714 DUDX -249.932 -7.64181 146.932 PRESSURE: 3979 -4369.61 -83.2423 -64.9022 -83.2423 -4350.51 -24.3685 -64.9022 -24.3685 -3870.29 GPRESSURE: 3979 -4369.88 -86.9611 -63.5873 -83.3577 -4349.67 -20.3894 -62.6363 -22.2055 -3875.09 ENERGY: 3979 2610.1178 3616.9516 5534.3384 9.0739 -91414.5504 2480.9556 0.0000 0.0000 0.0000 -77163.1131 0.0000 -77163.1131 -77163.1131 0.0000 -4196.8026 -4198.2121 329585.6008 -4196.8026 -4198.2121 LINE MINIMIZER BRACKET: DX 0.000150133 9.57725e-06 DU -0.00731633 0.00126862 DUDX -249.932 -7.64181 7.81816 PRESSURE: 3980 -4369.59 -83.2317 -64.8937 -83.2317 -4350.51 -24.3612 -64.8937 -24.3612 -3870.28 GPRESSURE: 3980 -4369.9 -86.9565 -63.587 -83.3535 -4349.7 -20.3839 -62.6414 -22.2057 -3875.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2610.1122 3616.9514 5534.3386 9.0743 -91414.5393 2480.9497 0.0000 0.0000 0.0000 -77163.1132 0.0000 -77163.1132 -77163.1132 0.0000 -4196.7926 -4198.2263 329585.6008 -4196.7926 -4198.2263 LINE MINIMIZER BRACKET: DX 0.000150133 9.57725e-07 DU -0.00731633 0.00114553 DUDX -249.932 -7.64181 -6.097 PRESSURE: 3981 -4369.59 -83.232 -64.893 -83.232 -4350.51 -24.3616 -64.893 -24.3616 -3870.27 GPRESSURE: 3981 -4369.91 -86.9576 -63.5871 -83.3546 -4349.71 -20.3844 -62.6422 -22.207 -3875.07 ENERGY: 3981 2610.1116 3616.9514 5534.3386 9.0743 -91414.5392 2480.9490 0.0000 0.0000 0.0000 -77163.1144 0.0000 -77163.1144 -77163.1144 0.0000 -4196.7928 -4198.2293 329585.6008 -4196.7928 -4198.2293 LINE MINIMIZER REDUCING GRADIENT FROM 2432.66 TO 2.43266 PRESSURE: 3982 -4374.85 -83.8348 -65.0852 -83.8348 -4355.02 -23.4232 -65.0852 -23.4232 -3871.56 GPRESSURE: 3982 -4372.6 -86.7853 -64.4564 -82.9687 -4351.5 -20.6728 -62.5533 -21.9351 -3874.87 ENERGY: 3982 2610.2427 3616.5704 5534.3006 9.0329 -91415.7189 2481.5307 0.0000 0.0000 0.0000 -77164.0415 0.0000 -77164.0415 -77164.0415 0.0000 -4200.4750 -4199.6570 329585.6008 -4200.4750 -4199.6570 PRESSURE: 3983 -4380.37 -84.4568 -65.3078 -84.4568 -4359.87 -22.504 -65.3078 -22.504 -3873.05 GPRESSURE: 3983 -4375.36 -86.6303 -65.3533 -82.5922 -4353.43 -20.9787 -62.4946 -21.6897 -3874.69 ENERGY: 3983 2610.7044 3616.3109 5534.2693 8.9969 -91416.9534 2482.1462 0.0000 0.0000 0.0000 -77164.5258 0.0000 -77164.5258 -77164.5258 0.0000 -4204.4314 -4201.1606 329585.6008 -4204.4314 -4201.1606 PRESSURE: 3984 -4392.05 -85.7236 -65.7008 -85.7236 -4370.1 -20.7202 -65.7008 -20.7202 -3876.67 GPRESSURE: 3984 -4380.94 -86.3283 -67.0877 -81.8542 -4357.2 -21.6567 -62.3214 -21.2497 -3874.4 ENERGY: 3984 2612.6197 3616.1561 5534.2269 8.9413 -91419.3941 2483.4787 0.0000 0.0000 0.0000 -77163.9715 0.0000 -77163.9715 -77163.9715 0.0000 -4212.9401 -4204.1769 329585.6008 -4212.9401 -4204.1769 LINE MINIMIZER BRACKET: DX 0.00049318 0.000986361 DU -0.484255 0.554293 DUDX -1427.76 -422.235 1591.39 PRESSURE: 3985 -4382.8 -84.7103 -65.3964 -84.7103 -4362.01 -22.1195 -65.3964 -22.1195 -3873.71 GPRESSURE: 3985 -4376.55 -86.5515 -65.7276 -82.4181 -4354.25 -21.1237 -62.4631 -21.593 -3874.58 ENERGY: 3985 2611.0037 3616.2368 5534.2579 8.9832 -91417.4665 2482.4205 0.0000 0.0000 0.0000 -77164.5644 0.0000 -77164.5644 -77164.5644 0.0000 -4206.1737 -4201.7915 329585.6008 -4206.1737 -4201.7915 LINE MINIMIZER BRACKET: DX 0.000211583 0.000774778 DU -0.0386417 0.592935 DUDX -422.235 9.42372 1591.39 PRESSURE: 3986 -4382.57 -84.678 -65.3894 -84.678 -4361.8 -22.1507 -65.3894 -22.1507 -3873.65 GPRESSURE: 3986 -4376.44 -86.5526 -65.6915 -82.4293 -4354.17 -21.1016 -62.4676 -21.5953 -3874.59 ENERGY: 3986 2610.9711 3616.2432 5534.2590 8.9845 -91417.4217 2482.3928 0.0000 0.0000 0.0000 -77164.5712 0.0000 -77164.5712 -77164.5712 0.0000 -4206.0054 -4201.7360 329585.6008 -4206.0054 -4201.7360 LINE MINIMIZER BRACKET: DX 0.000190424 2.11583e-05 DU -0.0454377 0.00679603 DUDX -422.235 -33.7472 9.42372 PRESSURE: 3987 -4382.59 -84.6795 -65.3899 -84.6795 -4361.82 -22.1485 -65.3899 -22.1485 -3873.66 GPRESSURE: 3987 -4376.45 -86.5506 -65.6948 -82.4264 -4354.18 -21.1047 -62.467 -21.5961 -3874.59 ENERGY: 3987 2610.9743 3616.2425 5534.2589 8.9844 -91417.4246 2482.3956 0.0000 0.0000 0.0000 -77164.5690 0.0000 -77164.5690 -77164.5690 0.0000 -4206.0203 -4201.7395 329585.6008 -4206.0203 -4201.7395 LINE MINIMIZER BRACKET: DX 0.000190424 2.11583e-06 DU -0.0454377 0.00223145 DUDX -422.235 -33.7472 -29.4322 PRESSURE: 3988 -4382.57 -84.678 -65.3894 -84.678 -4361.8 -22.1507 -65.3894 -22.1507 -3873.65 GPRESSURE: 3988 -4376.44 -86.5526 -65.6915 -82.4293 -4354.17 -21.1016 -62.4676 -21.5953 -3874.59 ENERGY: 3988 2610.9711 3616.2432 5534.2590 8.9845 -91417.4217 2482.3928 0.0000 0.0000 0.0000 -77164.5712 0.0000 -77164.5712 -77164.5712 0.0000 -4206.0054 -4201.7360 329585.6008 -4206.0054 -4201.7360 LINE MINIMIZER REDUCING GRADIENT FROM 2165.89 TO 2.16589 PRESSURE: 3989 -4380.83 -83.9537 -65.6872 -83.9537 -4359.98 -21.9776 -65.6872 -21.9776 -3874.01 GPRESSURE: 3989 -4375.04 -85.6481 -67.3195 -81.7151 -4352.89 -21.9377 -64.3718 -21.7271 -3874.29 ENERGY: 3989 2611.1841 3615.6108 5534.1951 8.9738 -91418.3230 2482.9349 0.0000 0.0000 0.0000 -77165.4244 0.0000 -77165.4244 -77165.4244 0.0000 -4204.9385 -4200.7429 329585.6008 -4204.9385 -4200.7429 PRESSURE: 3990 -4379.31 -83.2575 -66.0024 -83.2575 -4358.37 -21.8171 -66.0024 -21.8171 -3874.56 GPRESSURE: 3990 -4373.69 -84.7671 -68.9622 -81.0321 -4351.65 -22.7919 -66.2894 -21.8782 -3874.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2611.7370 3615.1066 5534.1366 8.9683 -91419.2363 2483.5069 0.0000 0.0000 0.0000 -77165.7808 0.0000 -77165.7808 -77165.7808 0.0000 -4204.0791 -4199.7893 329585.6008 -4204.0791 -4199.7893 PRESSURE: 3991 -4376.77 -81.8632 -66.6855 -81.8632 -4355.8 -21.408 -66.6855 -21.408 -3876.11 GPRESSURE: 3991 -4370.97 -82.995 -72.3007 -79.6541 -4349.28 -24.4275 -70.1802 -22.1131 -3873.46 ENERGY: 3991 2613.8631 3614.4828 5534.0361 8.9732 -91421.0226 2484.7413 0.0000 0.0000 0.0000 -77164.9260 0.0000 -77164.9260 -77164.9260 0.0000 -4202.8924 -4197.9041 329585.6008 -4202.8924 -4197.9041 LINE MINIMIZER BRACKET: DX 0.000513549 0.0010271 DU -0.356401 0.854863 DUDX -1176.59 -186.668 1794.95 PRESSURE: 3992 -4379.06 -83.1358 -66.0833 -83.1358 -4358.07 -21.7725 -66.0833 -21.7725 -3874.7 GPRESSURE: 3992 -4373.46 -84.6078 -69.3077 -80.9118 -4351.41 -22.95 -66.6909 -21.8968 -3873.98 ENERGY: 3992 2611.8884 3615.0212 5534.1256 8.9679 -91419.4307 2483.6249 0.0000 0.0000 0.0000 -77165.8029 0.0000 -77165.8029 -77165.8029 0.0000 -4203.9442 -4199.6152 329585.6008 -4203.9442 -4199.6152 LINE MINIMIZER BRACKET: DX 0.00010271 0.000924388 DU -0.022012 0.876875 DUDX -186.668 11.3904 1794.95 PRESSURE: 3993 -4379.09 -83.1525 -66.0798 -83.1525 -4358.1 -21.7822 -66.0798 -21.7822 -3874.69 GPRESSURE: 3993 -4373.48 -84.6283 -69.2777 -80.9283 -4351.42 -22.939 -66.6559 -21.9003 -3873.99 ENERGY: 3993 2611.8726 3615.0295 5534.1267 8.9679 -91419.4121 2483.6130 0.0000 0.0000 0.0000 -77165.8024 0.0000 -77165.8024 -77165.8024 0.0000 -4203.9582 -4199.6336 329585.6008 -4203.9582 -4199.6336 LINE MINIMIZER BRACKET: DX 1.0271e-05 0.000924388 DU -0.000467136 0.876875 DUDX -8.41647 11.3904 1794.95 PRESSURE: 3994 -4379.06 -83.1378 -66.0824 -83.1378 -4358.08 -21.7732 -66.0824 -21.7732 -3874.7 GPRESSURE: 3994 -4373.46 -84.6102 -69.3042 -80.9138 -4351.41 -22.9486 -66.6868 -21.8968 -3873.98 ENERGY: 3994 2611.8868 3615.0220 5534.1257 8.9679 -91419.4286 2483.6237 0.0000 0.0000 0.0000 -77165.8025 0.0000 -77165.8025 -77165.8025 0.0000 -4203.9453 -4199.6167 329585.6008 -4203.9453 -4199.6167 LINE MINIMIZER BRACKET: DX 1.02855e-06 0.000924388 DU -0.00031334 0.876875 DUDX 9.40688 11.3904 1794.95 PRESSURE: 3995 -4379.06 -83.1358 -66.0833 -83.1358 -4358.07 -21.7725 -66.0833 -21.7725 -3874.7 GPRESSURE: 3995 -4373.46 -84.6078 -69.3078 -80.9118 -4351.41 -22.95 -66.6909 -21.8968 -3873.98 ENERGY: 3995 2611.8884 3615.0212 5534.1256 8.9679 -91419.4307 2483.6249 0.0000 0.0000 0.0000 -77165.8029 0.0000 -77165.8029 -77165.8029 0.0000 -4203.9442 -4199.6151 329585.6008 -4203.9442 -4199.6151 LINE MINIMIZER REDUCING GRADIENT FROM 2246.67 TO 2.24667 PRESSURE: 3996 -4380.25 -84.8851 -66.2416 -84.8851 -4360.22 -20.3002 -66.2416 -20.3002 -3880 GPRESSURE: 3996 -4375.82 -86.2655 -69.2129 -82.9501 -4355.3 -21.7416 -67.3919 -20.2522 -3877.42 ENERGY: 3996 2611.4707 3615.0288 5534.0623 8.9989 -91420.2294 2484.0928 0.0000 0.0000 0.0000 -77166.5759 0.0000 -77166.5759 -77166.5759 0.0000 -4206.8278 -4202.8461 329585.6008 -4206.8278 -4202.8461 PRESSURE: 3997 -4381.67 -86.6144 -66.4603 -86.6144 -4362.67 -18.7901 -66.4603 -18.7901 -3885.54 GPRESSURE: 3997 -4378.23 -87.9002 -69.171 -84.9611 -4359.3 -20.5021 -68.151 -18.5748 -3880.93 ENERGY: 3997 2611.4485 3615.1493 5534.0047 9.0382 -91421.0700 2484.5907 0.0000 0.0000 0.0000 -77166.8386 0.0000 -77166.8386 -77166.8386 0.0000 -4209.9576 -4206.1536 329585.6008 -4209.9576 -4206.1536 PRESSURE: 3998 -4385.12 -90.1086 -66.8553 -90.1086 -4368.1 -15.7727 -66.8553 -15.7727 -3897.2 GPRESSURE: 3998 -4383.17 -91.1987 -69.0347 -89.011 -4367.35 -18.0422 -69.6059 -15.2463 -3888.05 ENERGY: 3998 2612.5913 3615.7290 5533.9065 9.1419 -91422.7511 2485.6769 0.0000 0.0000 0.0000 -77165.7054 0.0000 -77165.7054 -77165.7054 0.0000 -4216.8066 -4212.8552 329585.6008 -4216.8066 -4212.8552 LINE MINIMIZER BRACKET: DX 0.000481926 0.000963853 DU -0.26271 1.13322 DUDX -1103.4 40.4625 2330.24 PRESSURE: 3999 -4381.5 -86.4457 -66.4252 -86.4457 -4362.41 -18.9453 -66.4252 -18.9453 -3884.97 GPRESSURE: 3999 -4377.97 -87.7418 -69.1627 -84.7637 -4358.89 -20.6291 -68.0626 -18.7471 -3880.57 ENERGY: 3999 2611.4329 3615.1322 5534.0102 9.0339 -91420.9776 2484.5395 0.0000 0.0000 0.0000 -77166.8289 0.0000 -77166.8289 -77166.8289 0.0000 -4209.6259 -4205.8111 329585.6008 -4209.6259 -4205.8111 LINE MINIMIZER BRACKET: DX 4.81926e-05 0.000963853 DU -0.00973793 1.13322 DUDX -73.9607 40.4625 2330.24 PRESSURE: 4000 -4381.67 -86.6144 -66.4603 -86.6144 -4362.67 -18.7901 -66.4603 -18.7901 -3885.54 GPRESSURE: 4000 -4378.23 -87.9002 -69.171 -84.9611 -4359.3 -20.5021 -68.151 -18.5748 -3880.93 TIMING: 4000 CPU: 41.1546, 0.0103395/step Wall: 41.1546, 0.0103396/step, 0 hours remaining, 3724.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 2611.4485 3615.1493 5534.0047 9.0382 -91421.0701 2484.5907 0.0000 0.0000 0.0000 -77166.8386 0.0000 -77166.8386 -77166.8386 0.0000 -4209.9576 -4206.1536 329585.6008 -4209.9576 -4206.1536 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: 62.998707 CPUTime: 62.998707 Memory: 3724.042969 MB End of program Application 7844421 resources: utime ~8040s, stime ~85s, Rss ~41124, inblocks ~97019, outblocks ~240813